# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_ishi-i1605e
_database_code_depnum_ccdc_archive 'CCDC 1869379'
loop_
_audit_author_name
_audit_author_address
'Tsutomu Ishi-i'
;National Institute of Technology, Kurume College
Japan
;
_audit_update_record             
;
2018-09-24 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C42 H30 N4 S'
_chemical_formula_moiety         'C42 H30 N4 S'
_chemical_formula_weight         622.79
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.244(3)
_cell_length_b                   7.692(2)
_cell_length_c                   40.899(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.171(5)
_cell_angle_gamma                90.0000
_cell_volume                     3222.0(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7853
_cell_measurement_theta_min      1.99
_cell_measurement_theta_max      29.85
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304.00
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  0.997

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

_diffrn_ambient_temperature      123
_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 14.222
_diffrn_reflns_number            46575
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         3.219
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             7322
_reflns_number_gt                6489
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0860
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1486
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7322
_refine_ls_number_parameters     424
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0304P)²+2.4795P] 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          0.000
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.31
_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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.91086(8) 0.14081(10) -0.03665(2) 0.0432(2) Uani 1 4 d . . .
N1 N 0.8476(2) 0.3231(3) -0.04880(5) 0.0374(6) Uani 1 4 d . . .
N2 N 0.8994(2) 0.1584(3) 0.00268(5) 0.0361(5) Uani 1 4 d . . .
N3 N 0.8969(2) 0.0284(3) 0.16168(5) 0.0298(5) Uani 1 4 d . . .
N4 N 0.5989(2) 0.9692(3) -0.13371(5) 0.0339(5) Uani 1 4 d . . .
C1 C 0.8141(3) 0.4104(4) -0.02128(6) 0.0310(6) Uani 1 4 d . . .
C2 C 0.8436(3) 0.3149(4) 0.00827(6) 0.0301(6) Uani 1 4 d . . .
C3 C 0.8146(3) 0.3841(4) 0.03981(6) 0.0304(6) Uani 1 4 d . . .
C4 C 0.7619(3) 0.5479(4) 0.03984(6) 0.0370(6) Uani 1 4 d . . .
C5 C 0.7329(3) 0.6427(4) 0.01079(6) 0.0369(6) Uani 1 4 d . . .
C6 C 0.7551(3) 0.5795(4) -0.02014(6) 0.0318(6) Uani 1 4 d . . .
C7 C 0.8394(2) 0.2881(3) 0.07076(6) 0.0274(5) Uani 1 4 d . . .
C8 C 0.8164(3) 0.1096(4) 0.07372(6) 0.0311(6) Uani 1 4 d . . .
C9 C 0.8327(3) 0.0238(4) 0.10346(6) 0.0316(6) Uani 1 4 d . . .
C10 C 0.8762(2) 0.1148(3) 0.13118(6) 0.0263(5) Uani 1 4 d . . .
C11 C 0.9001(2) 0.2916(3) 0.12844(6) 0.0275(5) Uani 1 4 d . . .
C12 C 0.8817(2) 0.3766(3) 0.09881(6) 0.0289(5) Uani 1 4 d . . .
C13 C 0.9693(2) -0.1291(3) 0.16311(6) 0.0255(5) Uani 1 4 d . . .
C14 C 1.0611(3) -0.1708(3) 0.13961(6) 0.0308(6) Uani 1 4 d . . .
C15 C 1.1324(3) -0.3238(4) 0.14210(7) 0.0360(6) Uani 1 4 d . . .
C16 C 1.1158(3) -0.4349(4) 0.16835(7) 0.0366(6) Uani 1 4 d . . .
C17 C 1.0238(3) -0.3946(3) 0.19161(6) 0.0325(6) Uani 1 4 d . . .
C18 C 0.9502(3) -0.2441(3) 0.18898(6) 0.0301(6) Uani 1 4 d . . .
C19 C 0.8781(2) 0.1242(3) 0.19121(6) 0.0268(5) Uani 1 4 d . . .
C20 C 0.9749(3) 0.1296(3) 0.21568(6) 0.0298(5) Uani 1 4 d . . .
C21 C 0.9548(3) 0.2226(4) 0.24426(6) 0.0356(6) Uani 1 4 d . . .
C22 C 0.8410(3) 0.3149(4) 0.24841(6) 0.0395(7) Uani 1 4 d . . .
C23 C 0.7452(3) 0.3119(4) 0.22400(7) 0.0380(6) Uani 1 4 d . . .
C24 C 0.7626(3) 0.2165(3) 0.19555(6) 0.0311(6) Uani 1 4 d . . .
C25 C 0.7156(3) 0.6785(3) -0.04988(6) 0.0302(6) Uani 1 4 d . . .
C26 C 0.7914(3) 0.6821(3) -0.07785(6) 0.0307(6) Uani 1 4 d . . .
C27 C 0.7542(3) 0.7783(3) -0.10512(6) 0.0301(6) Uani 1 4 d . . .
C28 C 0.6376(3) 0.8718(3) -0.10566(6) 0.0300(6) Uani 1 4 d . . .
C29 C 0.5594(3) 0.8671(4) -0.07789(6) 0.0329(6) Uani 1 4 d . . .
C30 C 0.5986(3) 0.7739(4) -0.05059(6) 0.0349(6) Uani 1 4 d . . .
C31 C 0.6154(2) 0.8981(3) -0.16555(6) 0.0282(5) Uani 1 4 d . . .
C32 C 0.5920(3) 0.7228(4) -0.17132(6) 0.0325(6) Uani 1 4 d . . .
C33 C 0.6029(3) 0.6560(4) -0.20261(7) 0.0406(7) Uani 1 4 d . . .
C34 C 0.6354(3) 0.7615(4) -0.22855(7) 0.0409(7) Uani 1 4 d . . .
C35 C 0.6608(3) 0.9353(4) -0.22283(6) 0.0376(7) Uani 1 4 d . . .
C36 C 0.6528(3) 1.0041(4) -0.19151(6) 0.0335(6) Uani 1 4 d . . .
C37 C 0.5320(2) 1.1294(3) -0.13000(6) 0.0283(5) Uani 1 4 d . . .
C38 C 0.4305(3) 1.1780(4) -0.15146(7) 0.0344(6) Uani 1 4 d . . .
C39 C 0.3682(3) 1.3366(4) -0.14780(7) 0.0396(7) Uani 1 4 d . . .
C40 C 0.4029(3) 1.4464(4) -0.12233(8) 0.0414(7) Uani 1 4 d . . .
C41 C 0.5021(3) 1.3977(4) -0.10064(7) 0.0381(6) Uani 1 4 d . . .
C42 C 0.5660(3) 1.2414(4) -0.10434(6) 0.0322(6) Uani 1 4 d . . .
H4 H 0.74392 0.60062 0.06027 0.0443 Uiso 1 4 calc R . .
H5 H 0.69626 0.75555 0.01277 0.0442 Uiso 1 4 calc R . .
H8 H 0.78899 0.04538 0.05496 0.0374 Uiso 1 4 calc R . .
H9 H 0.81418 -0.09699 0.10494 0.0379 Uiso 1 4 calc R . .
H11 H 0.92936 0.3553 0.1471 0.0329 Uiso 1 4 calc R . .
H12 H 0.89829 0.49796 0.09758 0.0347 Uiso 1 4 calc R . .
H14 H 1.07491 -0.09402 0.12181 0.0369 Uiso 1 4 calc R . .
H15 H 1.19293 -0.35261 0.12568 0.0432 Uiso 1 4 calc R . .
H16 H 1.16694 -0.53747 0.17042 0.0440 Uiso 1 4 calc R . .
H17 H 1.01121 -0.47106 0.20952 0.0391 Uiso 1 4 calc R . .
H18 H 0.88638 -0.21898 0.20484 0.0361 Uiso 1 4 calc R . .
H20 H 1.05486 0.06953 0.21279 0.0358 Uiso 1 4 calc R . .
H21 H 1.02005 0.22252 0.26109 0.0427 Uiso 1 4 calc R . .
H22 H 0.82835 0.37995 0.26783 0.0474 Uiso 1 4 calc R . .
H23 H 0.66686 0.37577 0.22674 0.0456 Uiso 1 4 calc R . .
H24 H 0.69581 0.21422 0.17909 0.0374 Uiso 1 4 calc R . .
H26 H 0.87027 0.61718 -0.07819 0.0368 Uiso 1 4 calc R . .
H27 H 0.80864 0.78045 -0.12364 0.0361 Uiso 1 4 calc R . .
H29 H 0.47889 0.92845 -0.0779 0.0395 Uiso 1 4 calc R . .
H30 H 0.54533 0.77413 -0.03186 0.0419 Uiso 1 4 calc R . .
H32 H 0.56863 0.64868 -0.15381 0.0390 Uiso 1 4 calc R . .
H33 H 0.58779 0.53564 -0.2063 0.0488 Uiso 1 4 calc R . .
H34 H 0.64017 0.71516 -0.25002 0.0491 Uiso 1 4 calc R . .
H35 H 0.68402 1.00858 -0.24049 0.0451 Uiso 1 4 calc R . .
H36 H 0.67275 1.12308 -0.18774 0.0402 Uiso 1 4 calc R . .
H38 H 0.40399 1.10191 -0.16865 0.0412 Uiso 1 4 calc R . .
H39 H 0.30125 1.37012 -0.16293 0.0476 Uiso 1 4 calc R . .
H40 H 0.35912 1.5542 -0.11969 0.0496 Uiso 1 4 calc R . .
H41 H 0.52618 1.47264 -0.08307 0.0458 Uiso 1 4 calc R . .
H42 H 0.63386 1.20968 -0.08932 0.0386 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 N1 1.618(2) yes . .
S1 N2 1.621(2) yes . .
N1 C1 1.361(3) yes . .
N2 C2 1.355(4) yes . .
N3 C10 1.425(3) yes . .
N3 C13 1.421(3) yes . .
N3 C19 1.431(3) yes . .
N4 C28 1.420(3) yes . .
N4 C31 1.426(3) yes . .
N4 C37 1.420(3) yes . .
C1 C2 1.441(4) yes . .
C1 C6 1.436(4) yes . .
C2 C3 1.432(4) yes . .
C3 C4 1.371(4) yes . .
C3 C7 1.483(4) yes . .
C4 C5 1.420(4) yes . .
C5 C6 1.378(4) yes . .
C6 C25 1.484(4) yes . .
C7 C8 1.399(4) yes . .
C7 C12 1.396(4) yes . .
C8 C9 1.391(4) yes . .
C9 C10 1.398(4) yes . .
C10 C11 1.387(4) yes . .
C11 C12 1.386(4) yes . .
C13 C14 1.396(4) yes . .
C13 C18 1.396(4) yes . .
C14 C15 1.387(4) yes . .
C15 C16 1.385(4) yes . .
C16 C17 1.388(4) yes . .
C17 C18 1.385(4) yes . .
C19 C20 1.395(4) yes . .
C19 C24 1.395(4) yes . .
C20 C21 1.389(4) yes . .
C21 C22 1.378(4) yes . .
C22 C23 1.385(4) yes . .
C23 C24 1.390(4) yes . .
C25 C26 1.396(4) yes . .
C25 C30 1.405(4) yes . .
C26 C27 1.385(4) yes . .
C27 C28 1.394(4) yes . .
C28 C29 1.404(4) yes . .
C29 C30 1.380(4) yes . .
C31 C32 1.389(4) yes . .
C31 C36 1.398(4) yes . .
C32 C33 1.386(4) yes . .
C33 C34 1.382(4) yes . .
C34 C35 1.381(4) yes . .
C35 C36 1.390(4) yes . .
C37 C38 1.398(4) yes . .
C37 C42 1.397(4) yes . .
C38 C39 1.386(4) yes . .
C39 C40 1.382(4) yes . .
C40 C41 1.387(4) yes . .
C41 C42 1.379(4) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 S1 N2 101.29(12) yes . . .
S1 N1 C1 106.24(17) yes . . .
S1 N2 C2 106.32(17) yes . . .
C10 N3 C13 120.1(2) yes . . .
C10 N3 C19 118.6(2) yes . . .
C13 N3 C19 118.9(2) yes . . .
C28 N4 C31 119.9(2) yes . . .
C28 N4 C37 119.9(2) yes . . .
C31 N4 C37 119.8(2) yes . . .
N1 C1 C2 113.0(2) yes . . .
N1 C1 C6 126.0(2) yes . . .
C2 C1 C6 121.0(2) yes . . .
N2 C2 C1 113.2(2) yes . . .
N2 C2 C3 125.3(2) yes . . .
C1 C2 C3 121.5(2) yes . . .
C2 C3 C4 115.5(2) yes . . .
C2 C3 C7 123.3(2) yes . . .
C4 C3 C7 121.2(2) yes . . .
C3 C4 C5 123.1(2) yes . . .
C4 C5 C6 123.5(3) yes . . .
C1 C6 C5 115.3(2) yes . . .
C1 C6 C25 123.1(2) yes . . .
C5 C6 C25 121.6(2) yes . . .
C3 C7 C8 122.4(2) yes . . .
C3 C7 C12 120.2(2) yes . . .
C8 C7 C12 117.3(2) yes . . .
C7 C8 C9 121.6(2) yes . . .
C8 C9 C10 120.1(2) yes . . .
N3 C10 C9 121.0(2) yes . . .
N3 C10 C11 120.3(2) yes . . .
C9 C10 C11 118.7(2) yes . . .
C10 C11 C12 120.8(2) yes . . .
C7 C12 C11 121.5(2) yes . . .
N3 C13 C14 121.8(2) yes . . .
N3 C13 C18 119.3(2) yes . . .
C14 C13 C18 118.9(2) yes . . .
C13 C14 C15 120.3(2) yes . . .
C14 C15 C16 120.5(3) yes . . .
C15 C16 C17 119.3(3) yes . . .
C16 C17 C18 120.6(2) yes . . .
C13 C18 C17 120.3(2) yes . . .
N3 C19 C20 121.0(2) yes . . .
N3 C19 C24 119.9(2) yes . . .
C20 C19 C24 119.1(2) yes . . .
C19 C20 C21 120.2(2) yes . . .
C20 C21 C22 120.6(2) yes . . .
C21 C22 C23 119.4(2) yes . . .
C22 C23 C24 120.8(3) yes . . .
C19 C24 C23 119.9(2) yes . . .
C6 C25 C26 122.4(2) yes . . .
C6 C25 C30 120.2(2) yes . . .
C26 C25 C30 117.5(2) yes . . .
C25 C26 C27 121.5(2) yes . . .
C26 C27 C28 120.7(2) yes . . .
N4 C28 C27 120.7(2) yes . . .
N4 C28 C29 120.8(2) yes . . .
C27 C28 C29 118.5(2) yes . . .
C28 C29 C30 120.4(2) yes . . .
C25 C30 C29 121.5(2) yes . . .
N4 C31 C32 120.3(2) yes . . .
N4 C31 C36 120.6(2) yes . . .
C32 C31 C36 119.1(2) yes . . .
C31 C32 C33 120.0(2) yes . . .
C32 C33 C34 121.1(3) yes . . .
C33 C34 C35 119.1(3) yes . . .
C34 C35 C36 120.7(3) yes . . .
C31 C36 C35 120.0(3) yes . . .
N4 C37 C38 121.3(2) yes . . .
N4 C37 C42 120.1(2) yes . . .
C38 C37 C42 118.6(2) yes . . .
C37 C38 C39 120.4(3) yes . . .
C38 C39 C40 120.5(3) yes . . .
C39 C40 C41 119.4(3) yes . . .
C40 C41 C42 120.6(3) yes . . .
C37 C42 C41 120.5(2) yes . . .
C3 C4 H4 118.439 no . . .
C5 C4 H4 118.429 no . . .
C4 C5 H5 118.288 no . . .
C6 C5 H5 118.242 no . . .
C7 C8 H8 119.195 no . . .
C9 C8 H8 119.192 no . . .
C8 C9 H9 119.941 no . . .
C10 C9 H9 119.922 no . . .
C10 C11 H11 119.586 no . . .
C12 C11 H11 119.606 no . . .
C7 C12 H12 119.265 no . . .
C11 C12 H12 119.225 no . . .
C13 C14 H14 119.831 no . . .
C15 C14 H14 119.820 no . . .
C14 C15 H15 119.758 no . . .
C16 C15 H15 119.731 no . . .
C15 C16 H16 120.377 no . . .
C17 C16 H16 120.334 no . . .
C16 C17 H17 119.689 no . . .
C18 C17 H17 119.666 no . . .
C13 C18 H18 119.866 no . . .
C17 C18 H18 119.874 no . . .
C19 C20 H20 119.887 no . . .
C21 C20 H20 119.881 no . . .
C20 C21 H21 119.686 no . . .
C22 C21 H21 119.707 no . . .
C21 C22 H22 120.302 no . . .
C23 C22 H22 120.304 no . . .
C22 C23 H23 119.617 no . . .
C24 C23 H23 119.629 no . . .
C19 C24 H24 120.059 no . . .
C23 C24 H24 120.043 no . . .
C25 C26 H26 119.266 no . . .
C27 C26 H26 119.277 no . . .
C26 C27 H27 119.671 no . . .
C28 C27 H27 119.666 no . . .
C28 C29 H29 119.787 no . . .
C30 C29 H29 119.810 no . . .
C25 C30 H30 119.263 no . . .
C29 C30 H30 119.247 no . . .
C31 C32 H32 119.986 no . . .
C33 C32 H32 119.995 no . . .
C32 C33 H33 119.482 no . . .
C34 C33 H33 119.437 no . . .
C33 C34 H34 120.451 no . . .
C35 C34 H34 120.463 no . . .
C34 C35 H35 119.650 no . . .
C36 C35 H35 119.684 no . . .
C31 C36 H36 119.999 no . . .
C35 C36 H36 119.984 no . . .
C37 C38 H38 119.816 no . . .
C39 C38 H38 119.816 no . . .
C38 C39 H39 119.739 no . . .
C40 C39 H39 119.753 no . . .
C39 C40 H40 120.312 no . . .
C41 C40 H40 120.287 no . . .
C40 C41 H41 119.717 no . . .
C42 C41 H41 119.690 no . . .
C37 C42 H42 119.719 no . . .
C41 C42 H42 119.737 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 S1 N2 C2 -0.24(17) no . . . .
N2 S1 N1 C1 0.50(17) no . . . .
S1 N1 C1 C2 -0.6(2) no . . . .
S1 N1 C1 C6 179.61(18) no . . . .
S1 N2 C2 C1 -0.1(2) no . . . .
S1 N2 C2 C3 179.81(18) no . . . .
C10 N3 C13 C14 24.5(3) no . . . .
C10 N3 C13 C18 -156.6(2) no . . . .
C13 N3 C10 C9 48.2(3) no . . . .
C13 N3 C10 C11 -131.4(2) no . . . .
C10 N3 C19 C20 -127.5(2) no . . . .
C10 N3 C19 C24 51.3(3) no . . . .
C19 N3 C10 C9 -149.7(2) no . . . .
C19 N3 C10 C11 30.8(3) no . . . .
C13 N3 C19 C20 34.9(3) no . . . .
C13 N3 C19 C24 -146.3(2) no . . . .
C19 N3 C13 C14 -137.6(2) no . . . .
C19 N3 C13 C18 41.3(3) no . . . .
C28 N4 C31 C32 38.8(3) no . . . .
C28 N4 C31 C36 -142.4(2) no . . . .
C31 N4 C28 C27 41.8(3) no . . . .
C31 N4 C28 C29 -138.0(2) no . . . .
C28 N4 C37 C38 -141.7(2) no . . . .
C28 N4 C37 C42 37.7(3) no . . . .
C37 N4 C28 C27 -144.6(2) no . . . .
C37 N4 C28 C29 35.6(3) no . . . .
C31 N4 C37 C38 32.0(3) no . . . .
C31 N4 C37 C42 -148.7(2) no . . . .
C37 N4 C31 C32 -134.8(2) no . . . .
C37 N4 C31 C36 44.0(3) no . . . .
N1 C1 C2 N2 0.5(3) no . . . .
N1 C1 C2 C3 -179.4(2) no . . . .
N1 C1 C6 C5 -178.6(2) no . . . .
N1 C1 C6 C25 3.5(4) no . . . .
C2 C1 C6 C5 1.6(4) no . . . .
C2 C1 C6 C25 -176.3(2) no . . . .
C6 C1 C2 N2 -179.7(2) no . . . .
C6 C1 C2 C3 0.4(4) no . . . .
N2 C2 C3 C4 177.9(2) no . . . .
N2 C2 C3 C7 -1.9(4) no . . . .
C1 C2 C3 C4 -2.2(4) no . . . .
C1 C2 C3 C7 178.0(2) no . . . .
C2 C3 C4 C5 2.1(4) no . . . .
C2 C3 C7 C8 -39.7(4) no . . . .
C2 C3 C7 C12 143.3(2) no . . . .
C4 C3 C7 C8 140.6(2) no . . . .
C4 C3 C7 C12 -36.5(4) no . . . .
C7 C3 C4 C5 -178.1(2) no . . . .
C3 C4 C5 C6 -0.1(4) no . . . .
C4 C5 C6 C1 -1.8(4) no . . . .
C4 C5 C6 C25 176.1(2) no . . . .
C1 C6 C25 C26 -39.9(4) no . . . .
C1 C6 C25 C30 140.3(2) no . . . .
C5 C6 C25 C26 142.3(2) no . . . .
C5 C6 C25 C30 -37.4(4) no . . . .
C3 C7 C8 C9 -176.1(2) no . . . .
C3 C7 C12 C11 177.1(2) no . . . .
C8 C7 C12 C11 -0.1(3) no . . . .
C12 C7 C8 C9 1.1(4) no . . . .
C7 C8 C9 C10 -1.7(4) no . . . .
C8 C9 C10 N3 -178.3(2) no . . . .
C8 C9 C10 C11 1.2(4) no . . . .
N3 C10 C11 C12 179.30(19) no . . . .
C9 C10 C11 C12 -0.3(4) no . . . .
C10 C11 C12 C7 -0.3(4) no . . . .
N3 C13 C14 C15 178.56(19) no . . . .
N3 C13 C18 C17 -177.19(19) no . . . .
C14 C13 C18 C17 1.7(3) no . . . .
C18 C13 C14 C15 -0.3(3) no . . . .
C13 C14 C15 C16 -1.7(4) no . . . .
C14 C15 C16 C17 2.3(4) no . . . .
C15 C16 C17 C18 -0.8(4) no . . . .
C16 C17 C18 C13 -1.1(4) no . . . .
N3 C19 C20 C21 -179.7(2) no . . . .
N3 C19 C24 C23 -178.91(19) no . . . .
C20 C19 C24 C23 -0.1(4) no . . . .
C24 C19 C20 C21 1.5(4) no . . . .
C19 C20 C21 C22 -2.0(4) no . . . .
C20 C21 C22 C23 1.1(4) no . . . .
C21 C22 C23 C24 0.3(4) no . . . .
C22 C23 C24 C19 -0.8(4) no . . . .
C6 C25 C26 C27 -178.7(2) no . . . .
C6 C25 C30 C29 -180.0(2) no . . . .
C26 C25 C30 C29 0.3(4) no . . . .
C30 C25 C26 C27 1.1(4) no . . . .
C25 C26 C27 C28 -1.4(4) no . . . .
C26 C27 C28 N4 -179.5(2) no . . . .
C26 C27 C28 C29 0.4(4) no . . . .
N4 C28 C29 C30 -179.2(2) no . . . .
C27 C28 C29 C30 1.0(4) no . . . .
C28 C29 C30 C25 -1.3(4) no . . . .
N4 C31 C32 C33 177.3(2) no . . . .
N4 C31 C36 C35 -176.1(2) no . . . .
C32 C31 C36 C35 2.7(4) no . . . .
C36 C31 C32 C33 -1.5(4) no . . . .
C31 C32 C33 C34 -0.7(4) no . . . .
C32 C33 C34 C35 1.8(4) no . . . .
C33 C34 C35 C36 -0.6(4) no . . . .
C34 C35 C36 C31 -1.7(4) no . . . .
N4 C37 C38 C39 -178.6(2) no . . . .
N4 C37 C42 C41 179.6(2) no . . . .
C38 C37 C42 C41 -1.0(4) no . . . .
C42 C37 C38 C39 2.0(4) no . . . .
C37 C38 C39 C40 -2.0(4) no . . . .
C38 C39 C40 C41 0.9(4) no . . . .
C39 C40 C41 C42 0.1(4) no . . . .
C40 C41 C42 C37 -0.0(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C25 3.050(4) no . .
N1 C26 3.056(4) no . .
N2 C7 3.033(3) no . .
N2 C8 3.067(3) no . .
C1 C4 2.777(4) no . .
C1 C26 3.123(4) no . .
C2 C5 2.767(4) no . .
C2 C8 3.125(4) no . .
C3 C6 2.930(4) no . .
C4 C12 2.990(4) no . .
C5 C30 3.012(4) no . .
C7 C10 2.826(4) no . .
C8 C11 2.762(4) no . .
C9 C12 2.768(4) no . .
C9 C13 3.025(4) no . .
C9 C14 3.124(4) no . .
C10 C14 2.916(4) no . .
C10 C20 3.583(4) no . .
C10 C24 3.004(4) no . .
C11 C13 3.598(4) no . .
C11 C19 2.885(4) no . .
C11 C24 3.164(4) no . .
C13 C16 2.796(4) no . .
C13 C20 2.929(4) no . .
C14 C17 2.769(4) no . .
C15 C18 2.771(4) no . .
C18 C19 2.929(4) no . .
C18 C20 3.083(4) no . .
C19 C22 2.794(4) no . .
C20 C23 2.766(4) no . .
C21 C24 2.773(4) no . .
C25 C28 2.825(4) no . .
C26 C29 2.770(4) no . .
C27 C30 2.768(4) no . .
C27 C31 2.973(4) no . .
C27 C32 3.176(4) no . .
C28 C32 2.948(4) no . .
C28 C42 2.937(4) no . .
C29 C37 2.944(4) no . .
C29 C42 3.077(4) no . .
C31 C34 2.794(4) no . .
C31 C38 2.933(4) no . .
C32 C35 2.769(4) no . .
C33 C36 2.761(4) no . .
C36 C37 2.986(4) no . .
C36 C38 3.133(4) no . .
C37 C40 2.794(4) no . .
C38 C41 2.766(4) no . .
C39 C42 2.767(4) no . .
S1 N2 3.301(2) no . 3_755
N2 S1 3.301(2) no . 3_755
N2 N2 3.202(3) no . 3_755
C11 C16 3.439(4) no . 1_565
C12 C26 3.503(4) no . 3_765
C12 C40 3.375(4) no . 3_675
C15 C42 3.539(4) no . 3_765
C16 C11 3.439(4) no . 1_545
C17 C34 3.587(4) no . 4_555
C26 C12 3.503(4) no . 3_765
C32 C40 3.528(4) no . 1_545
C34 C17 3.587(4) no . 4_454
C40 C12 3.375(4) no . 3_675
C40 C32 3.528(4) no . 1_565
C42 C15 3.539(4) no . 3_765
N1 H26 2.5745 no . .
N2 H8 2.5896 no . .
N3 H9 2.6370 no . .
N3 H11 2.6067 no . .
N3 H14 2.6445 no . .
N3 H18 2.5994 no . .
N3 H20 2.6363 no . .
N3 H24 2.6176 no . .
N4 H27 2.6185 no . .
N4 H29 2.6334 no . .
N4 H32 2.6152 no . .
N4 H36 2.6315 no . .
N4 H38 2.6373 no . .
N4 H42 2.6114 no . .
C1 H5 3.2426 no . .
C1 H26 2.8868 no . .
C2 H4 3.2376 no . .
C2 H8 2.8812 no . .
C3 H5 3.2868 no . .
C3 H8 2.6917 no . .
C3 H12 2.6462 no . .
C4 H12 2.7463 no . .
C5 H30 2.7604 no . .
C6 H4 3.2970 no . .
C6 H26 2.6885 no . .
C6 H30 2.6542 no . .
C7 H4 2.6271 no . .
C7 H9 3.2876 no . .
C7 H11 3.2784 no . .
C8 H12 3.2476 no . .
C9 H11 3.2554 no . .
C9 H14 2.7322 no . .
C10 H8 3.2692 no . .
C10 H12 3.2616 no . .
C10 H14 2.6268 no . .
C10 H24 2.8265 no . .
C11 H9 3.2556 no . .
C11 H14 3.4786 no . .
C11 H24 3.0335 no . .
C12 H4 2.7117 no . .
C12 H8 3.2467 no . .
C13 H9 2.8448 no . .
C13 H15 3.2696 no . .
C13 H17 3.2670 no . .
C13 H20 2.6752 no . .
C14 H9 2.9302 no . .
C14 H16 3.2652 no . .
C14 H18 3.2642 no . .
C14 H20 3.5195 no . .
C15 H17 3.2506 no . .
C16 H14 3.2617 no . .
C16 H18 3.2638 no . .
C17 H15 3.2508 no . .
C18 H14 3.2643 no . .
C18 H16 3.2662 no . .
C18 H20 2.8061 no . .
C19 H11 2.5940 no . .
C19 H18 2.6988 no . .
C19 H21 3.2688 no . .
C19 H23 3.2661 no . .
C20 H11 3.3234 no . .
C20 H18 2.8621 no . .
C20 H22 3.2622 no . .
C20 H24 3.2653 no . .
C21 H23 3.2427 no . .
C22 H20 3.2579 no . .
C22 H24 3.2676 no . .
C23 H21 3.2441 no . .
C24 H11 2.8503 no . .
C24 H18 3.5991 no . .
C24 H20 3.2641 no . .
C24 H22 3.2699 no . .
C25 H5 2.6414 no . .
C25 H27 3.2773 no . .
C25 H29 3.2829 no . .
C26 H30 3.2539 no . .
C27 H29 3.2643 no . .
C27 H32 2.9013 no . .
C28 H26 3.2660 no . .
C28 H30 3.2689 no . .
C28 H32 2.6955 no . .
C28 H42 2.6840 no . .
C29 H27 3.2651 no . .
C29 H32 3.5333 no . .
C29 H42 2.7856 no . .
C30 H5 2.7621 no . .
C30 H26 3.2555 no . .
C31 H27 2.7454 no . .
C31 H33 3.2572 no . .
C31 H35 3.2710 no . .
C31 H38 2.6744 no . .
C32 H27 2.9573 no . .
C32 H34 3.2668 no . .
C32 H36 3.2613 no . .
C32 H38 3.4979 no . .
C33 H35 3.2401 no . .
C34 H32 3.2636 no . .
C34 H36 3.2619 no . .
C35 H33 3.2383 no . .
C36 H32 3.2629 no . .
C36 H34 3.2662 no . .
C36 H38 2.8345 no . .
C37 H29 2.6966 no . .
C37 H36 2.7926 no . .
C37 H39 3.2708 no . .
C37 H41 3.2655 no . .
C38 H29 3.5946 no . .
C38 H36 2.9481 no . .
C38 H40 3.2610 no . .
C38 H42 3.2625 no . .
C39 H41 3.2476 no . .
C40 H38 3.2572 no . .
C40 H42 3.2566 no . .
C41 H39 3.2486 no . .
C42 H29 2.7929 no . .
C42 H38 3.2629 no . .
C42 H40 3.2590 no . .
H4 H5 2.3225 no . .
H4 H12 2.3139 no . .
H5 H30 2.3722 no . .
H8 H9 2.3287 no . .
H9 H14 2.7450 no . .
H11 H12 2.3197 no . .
H11 H24 2.9566 no . .
H14 H15 2.3313 no . .
H15 H16 2.3368 no . .
H16 H17 2.3383 no . .
H17 H18 2.3284 no . .
H18 H20 2.8260 no . .
H20 H21 2.3330 no . .
H21 H22 2.3283 no . .
H22 H23 2.3342 no . .
H23 H24 2.3353 no . .
H26 H27 2.3202 no . .
H27 H32 2.9105 no . .
H29 H30 2.3164 no . .
H29 H42 2.7291 no . .
H32 H33 2.3282 no . .
H33 H34 2.3305 no . .
H34 H35 2.3324 no . .
H35 H36 2.3353 no . .
H36 H38 2.8817 no . .
H38 H39 2.3299 no . .
H39 H40 2.3326 no . .
H40 H41 2.3368 no . .
H41 H42 2.3205 no . .
S1 H8 3.4871 no . 3_755
S1 H14 3.5075 no . 3_755
S1 H42 3.5670 no . 1_545
N1 H12 3.5867 no . 3_765
N1 H14 3.5703 no . 3_755
N1 H15 3.1714 no . 3_755
N1 H42 2.8553 no . 1_545
N3 H38 3.2592 no . 3_665
N4 H14 3.5010 no . 3_765
C3 H26 3.5607 no . 3_765
C4 H41 3.4746 no . 3_675
C6 H41 3.5428 no . 1_545
C7 H26 3.0716 no . 3_765
C7 H40 3.1268 no . 3_675
C8 H29 3.0473 no . 3_665
C9 H29 3.3585 no . 3_665
C10 H27 3.3475 no . 3_765
C10 H40 3.5313 no . 3_675
C11 H16 3.4579 no . 1_565
C11 H26 3.2323 no . 3_765
C11 H27 3.0453 no . 3_765
C11 H40 2.9233 no . 3_675
C12 H26 2.6940 no . 3_765
C12 H27 3.5247 no . 3_765
C12 H40 2.6803 no . 3_675
C13 H39 3.3347 no . 3_665
C14 H12 3.4803 no . 1_545
C14 H27 3.3550 no . 3_765
C14 H36 3.3500 no . 3_765
C15 H11 3.2367 no . 1_545
C15 H12 3.2812 no . 1_545
C15 H26 3.4530 no . 3_755
C15 H36 3.1147 no . 3_765
C15 H42 3.3730 no . 3_765
C16 H11 2.6347 no . 1_545
C16 H27 3.3266 no . 3_755
C16 H33 3.4693 no . 3_755
C16 H36 3.3166 no . 3_765
C17 H11 2.8069 no . 1_545
C17 H34 2.9848 no . 4_555
C17 H35 3.3148 no . 4_555
C17 H39 3.5129 no . 3_665
C18 H11 3.5298 no . 1_545
C18 H22 3.5182 no . 2_645
C18 H34 3.1406 no . 4_555
C18 H39 2.9321 no . 3_665
C19 H17 3.4743 no . 1_565
C19 H22 3.3096 no . 2_645
C19 H38 3.4810 no . 3_665
C20 H17 3.1048 no . 1_565
C20 H23 3.4069 no . 2_645
C20 H34 3.4307 no . 4_555
C21 H17 2.8177 no . 1_565
C21 H23 3.1836 no . 2_645
C21 H33 3.1269 no . 4_555
C21 H35 3.1812 no . 4_565
C22 H17 2.8973 no . 1_565
C22 H18 3.0547 no . 2_655
C22 H23 3.5285 no . 2_645
C22 H38 3.4991 no . 4_565
C23 H17 3.2598 no . 1_565
C23 H18 3.2412 no . 2_655
C23 H22 3.4248 no . 2_645
C23 H39 3.5212 no . 3_675
C24 H17 3.5397 no . 1_565
C24 H22 3.1415 no . 2_645
C24 H38 3.1692 no . 3_665
C24 H39 3.5044 no . 3_675
C25 H41 2.8301 no . 1_545
C26 H12 3.5746 no . 3_765
C26 H15 3.2076 no . 3_755
C26 H41 3.1624 no . 1_545
C27 H14 3.0788 no . 3_765
C27 H15 3.4260 no . 3_755
C27 H16 3.3621 no . 3_755
C27 H41 3.4468 no . 1_545
C28 H14 3.4798 no . 3_765
C28 H41 3.4097 no . 1_545
C29 H40 3.5748 no . 1_545
C29 H41 3.0598 no . 1_545
C30 H41 2.7646 no . 1_545
C31 H16 3.5670 no . 3_755
C31 H24 3.3381 no . 3_665
C32 H16 2.8505 no . 3_755
C32 H23 3.5357 no . 3_665
C32 H24 2.9989 no . 3_665
C32 H40 3.4699 no . 1_545
C33 H16 2.8276 no . 3_755
C33 H21 3.3688 no . 4_454
C33 H23 2.9257 no . 3_665
C33 H24 3.3775 no . 3_665
C33 H35 3.4165 no . 2_644
C34 H16 3.5392 no . 3_755
C34 H17 3.2403 no . 4_454
C34 H20 3.4768 no . 3_765
C34 H20 3.5833 no . 4_454
C34 H23 3.2738 no . 3_665
C34 H35 2.9844 no . 2_644
C35 H17 3.1475 no . 4_454
C35 H20 2.9333 no . 3_765
C35 H21 3.0661 no . 4_464
C35 H34 3.1805 no . 2_654
C36 H20 3.1864 no . 3_765
C36 H21 3.1501 no . 4_464
C37 H15 3.3019 no . 3_765
C38 H9 3.2379 no . 3_665
C38 H22 3.4711 no . 4_464
C38 H24 3.4629 no . 3_665
C39 H9 3.1773 no . 3_665
C39 H18 3.5799 no . 3_665
C39 H32 3.1713 no . 1_565
C40 H4 2.9984 no . 3_675
C40 H9 3.5687 no . 3_665
C40 H12 3.2945 no . 3_675
C40 H32 2.6556 no . 1_565
C41 H4 3.0408 no . 3_675
C41 H15 3.3259 no . 3_765
C41 H32 2.9970 no . 1_565
C42 H15 2.7709 no . 3_765
H4 C40 2.9984 no . 3_675
H4 C41 3.0408 no . 3_675
H4 H8 3.4594 no . 1_565
H4 H9 3.0351 no . 1_565
H4 H40 2.9229 no . 3_675
H4 H41 2.9914 no . 3_675
H5 H8 2.9635 no . 1_565
H8 S1 3.4871 no . 3_755
H8 H4 3.4594 no . 1_545
H8 H5 2.9635 no . 1_545
H8 H29 2.9252 no . 3_665
H9 C38 3.2379 no . 3_665
H9 C39 3.1773 no . 3_665
H9 C40 3.5687 no . 3_665
H9 H4 3.0351 no . 1_545
H9 H12 3.2481 no . 1_545
H9 H29 3.4324 no . 3_665
H9 H38 3.4676 no . 3_665
H9 H39 3.3988 no . 3_665
H11 C15 3.2367 no . 1_565
H11 C16 2.6347 no . 1_565
H11 C17 2.8069 no . 1_565
H11 C18 3.5298 no . 1_565
H11 H16 2.7237 no . 1_565
H11 H17 2.9861 no . 1_565
H11 H26 3.5267 no . 3_765
H11 H27 3.0528 no . 3_765
H11 H39 3.2439 no . 3_675
H11 H40 3.2155 no . 3_675
H12 N1 3.5867 no . 3_765
H12 C14 3.4803 no . 1_565
H12 C15 3.2812 no . 1_565
H12 C26 3.5746 no . 3_765
H12 C40 3.2945 no . 3_675
H12 H9 3.2481 no . 1_565
H12 H15 3.4074 no . 1_565
H12 H26 2.6667 no . 3_765
H12 H39 3.5461 no . 3_675
H12 H40 2.8336 no . 3_675
H14 S1 3.5075 no . 3_755
H14 N1 3.5703 no . 3_755
H14 N4 3.5010 no . 3_765
H14 C27 3.0788 no . 3_765
H14 C28 3.4798 no . 3_765
H14 H27 2.6911 no . 3_765
H14 H42 3.4088 no . 3_765
H15 N1 3.1714 no . 3_755
H15 C26 3.2076 no . 3_755
H15 C27 3.4260 no . 3_755
H15 C37 3.3019 no . 3_765
H15 C41 3.3259 no . 3_765
H15 C42 2.7709 no . 3_765
H15 H12 3.4074 no . 1_545
H15 H26 2.8778 no . 3_755
H15 H27 3.2919 no . 3_755
H15 H32 3.5158 no . 3_755
H15 H36 3.3630 no . 3_765
H15 H41 3.5177 no . 3_765
H15 H42 2.5839 no . 3_765
H16 C11 3.4579 no . 1_545
H16 C27 3.3621 no . 3_755
H16 C31 3.5670 no . 3_755
H16 C32 2.8505 no . 3_755
H16 C33 2.8276 no . 3_755
H16 C34 3.5392 no . 3_755
H16 H11 2.7237 no . 1_545
H16 H27 2.6899 no . 3_755
H16 H32 2.9336 no . 3_755
H16 H33 2.8837 no . 3_755
H17 C19 3.4743 no . 1_545
H17 C20 3.1048 no . 1_545
H17 C21 2.8177 no . 1_545
H17 C22 2.8973 no . 1_545
H17 C23 3.2598 no . 1_545
H17 C24 3.5397 no . 1_545
H17 C34 3.2403 no . 4_555
H17 C35 3.1475 no . 4_555
H17 H11 2.9861 no . 1_545
H17 H20 3.5640 no . 1_545
H17 H21 3.1629 no . 1_545
H17 H22 3.2699 no . 1_545
H17 H34 2.8755 no . 4_555
H17 H35 2.6925 no . 4_555
H18 C22 3.0547 no . 2_645
H18 C23 3.2412 no . 2_645
H18 C39 3.5799 no . 3_665
H18 H22 2.6015 no . 2_645
H18 H23 2.9532 no . 2_645
H18 H34 3.1579 no . 4_555
H18 H38 3.4161 no . 3_665
H18 H39 2.8017 no . 3_665
H20 C34 3.4768 no . 3_765
H20 C34 3.5833 no . 4_555
H20 C35 2.9333 no . 3_765
H20 C36 3.1864 no . 3_765
H20 H17 3.5640 no . 1_565
H20 H33 3.4166 no . 4_555
H20 H34 2.7961 no . 4_555
H20 H35 2.9455 no . 3_765
H20 H36 3.3388 no . 3_765
H21 C33 3.3688 no . 4_555
H21 C35 3.0661 no . 4_565
H21 C36 3.1501 no . 4_565
H21 H17 3.1629 no . 1_565
H21 H23 3.3266 no . 2_645
H21 H33 2.4830 no . 4_555
H21 H34 3.5517 no . 3_765
H21 H35 2.6661 no . 4_565
H21 H36 2.8467 no . 4_565
H21 H38 3.4109 no . 4_565
H22 C18 3.5182 no . 2_655
H22 C19 3.3096 no . 2_655
H22 C23 3.4248 no . 2_655
H22 C24 3.1415 no . 2_655
H22 C38 3.4711 no . 4_565
H22 H17 3.2699 no . 1_565
H22 H18 2.6015 no . 2_655
H22 H24 3.3774 no . 2_655
H22 H38 2.6994 no . 4_565
H22 H39 3.4392 no . 4_565
H23 C20 3.4069 no . 2_655
H23 C21 3.1836 no . 2_655
H23 C22 3.5285 no . 2_655
H23 C32 3.5357 no . 3_665
H23 C33 2.9257 no . 3_665
H23 C34 3.2738 no . 3_665
H23 H18 2.9532 no . 2_655
H23 H21 3.3266 no . 2_655
H23 H33 2.8070 no . 3_665
H23 H34 3.3780 no . 3_665
H23 H39 3.2822 no . 3_675
H24 C31 3.3381 no . 3_665
H24 C32 2.9989 no . 3_665
H24 C33 3.3775 no . 3_665
H24 C38 3.4629 no . 3_665
H24 H22 3.3774 no . 2_645
H24 H32 3.0668 no . 3_665
H24 H38 2.6688 no . 3_665
H24 H39 3.2650 no . 3_675
H24 H40 3.0554 no . 3_675
H26 C3 3.5607 no . 3_765
H26 C7 3.0716 no . 3_765
H26 C11 3.2323 no . 3_765
H26 C12 2.6940 no . 3_765
H26 C15 3.4530 no . 3_755
H26 H11 3.5267 no . 3_765
H26 H12 2.6667 no . 3_765
H26 H15 2.8778 no . 3_755
H27 C10 3.3475 no . 3_765
H27 C11 3.0453 no . 3_765
H27 C12 3.5247 no . 3_765
H27 C14 3.3550 no . 3_765
H27 C16 3.3266 no . 3_755
H27 H11 3.0528 no . 3_765
H27 H14 2.6911 no . 3_765
H27 H15 3.2919 no . 3_755
H27 H16 2.6899 no . 3_755
H29 C8 3.0473 no . 3_665
H29 C9 3.3585 no . 3_665
H29 H8 2.9252 no . 3_665
H29 H9 3.4324 no . 3_665
H29 H40 3.5535 no . 1_545
H29 H41 3.5462 no . 1_545
H30 H41 3.1283 no . 1_545
H32 C39 3.1713 no . 1_545
H32 C40 2.6556 no . 1_545
H32 C41 2.9970 no . 1_545
H32 H15 3.5158 no . 3_755
H32 H16 2.9336 no . 3_755
H32 H24 3.0668 no . 3_665
H32 H39 3.4915 no . 1_545
H32 H40 2.6841 no . 1_545
H32 H41 3.2318 no . 1_545
H33 C16 3.4693 no . 3_755
H33 C21 3.1269 no . 4_454
H33 H16 2.8837 no . 3_755
H33 H20 3.4166 no . 4_454
H33 H21 2.4830 no . 4_454
H33 H23 2.8070 no . 3_665
H33 H35 3.2329 no . 2_644
H33 H36 3.3729 no . 1_545
H34 C17 2.9848 no . 4_454
H34 C18 3.1406 no . 4_454
H34 C20 3.4307 no . 4_454
H34 C35 3.1805 no . 2_644
H34 H17 2.8755 no . 4_454
H34 H18 3.1579 no . 4_454
H34 H20 2.7961 no . 4_454
H34 H21 3.5517 no . 3_765
H34 H23 3.3780 no . 3_665
H34 H35 2.4388 no . 2_644
H34 H36 3.2945 no . 2_644
H35 C17 3.3148 no . 4_454
H35 C21 3.1812 no . 4_464
H35 C33 3.4165 no . 2_654
H35 C34 2.9844 no . 2_654
H35 H17 2.6925 no . 4_454
H35 H20 2.9455 no . 3_765
H35 H21 2.6661 no . 4_464
H35 H33 3.2329 no . 2_654
H35 H34 2.4388 no . 2_654
H36 C14 3.3500 no . 3_765
H36 C15 3.1147 no . 3_765
H36 C16 3.3166 no . 3_765
H36 H15 3.3630 no . 3_765
H36 H20 3.3388 no . 3_765
H36 H21 2.8467 no . 4_464
H36 H33 3.3729 no . 1_565
H36 H34 3.2945 no . 2_654
H38 N3 3.2592 no . 3_665
H38 C19 3.4810 no . 3_665
H38 C22 3.4991 no . 4_464
H38 C24 3.1692 no . 3_665
H38 H9 3.4676 no . 3_665
H38 H18 3.4161 no . 3_665
H38 H21 3.4109 no . 4_464
H38 H22 2.6994 no . 4_464
H38 H24 2.6688 no . 3_665
H39 C13 3.3347 no . 3_665
H39 C17 3.5129 no . 3_665
H39 C18 2.9321 no . 3_665
H39 C23 3.5212 no . 3_675
H39 C24 3.5044 no . 3_675
H39 H9 3.3988 no . 3_665
H39 H11 3.2439 no . 3_675
H39 H12 3.5461 no . 3_675
H39 H18 2.8017 no . 3_665
H39 H22 3.4392 no . 4_464
H39 H23 3.2822 no . 3_675
H39 H24 3.2650 no . 3_675
H39 H32 3.4915 no . 1_565
H40 C7 3.1268 no . 3_675
H40 C10 3.5313 no . 3_675
H40 C11 2.9233 no . 3_675
H40 C12 2.6803 no . 3_675
H40 C29 3.5748 no . 1_565
H40 C32 3.4699 no . 1_565
H40 H4 2.9229 no . 3_675
H40 H11 3.2155 no . 3_675
H40 H12 2.8336 no . 3_675
H40 H24 3.0554 no . 3_675
H40 H29 3.5535 no . 1_565
H40 H32 2.6841 no . 1_565
H41 C4 3.4746 no . 3_675
H41 C6 3.5428 no . 1_565
H41 C25 2.8301 no . 1_565
H41 C26 3.1624 no . 1_565
H41 C27 3.4468 no . 1_565
H41 C28 3.4097 no . 1_565
H41 C29 3.0598 no . 1_565
H41 C30 2.7646 no . 1_565
H41 H4 2.9914 no . 3_675
H41 H15 3.5177 no . 3_765
H41 H29 3.5462 no . 1_565
H41 H30 3.1283 no . 1_565
H41 H32 3.2318 no . 1_565
H42 S1 3.5670 no . 1_565
H42 N1 2.8553 no . 1_565
H42 C15 3.3730 no . 3_765
H42 H14 3.4088 no . 3_765
H42 H15 2.5839 no . 3_765

#==============================================================================

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# 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_ishi-i1605a
_database_code_depnum_ccdc_archive 'CCDC 1869686'
loop_
_audit_author_name
_audit_author_address
'Tsutomu Ishi-i'
;National Institute of Technology, Kurume College
Japan
;
_audit_update_record             
;
2018-09-25 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C18 H12 N2 S'
_chemical_formula_moiety         'C18 H12 N2 S'
_chemical_formula_weight         288.37
_chemical_melting_point          ?

#==============================================================================
# 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_
_symmetry_equiv_pos_site_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                   11.3888(3)
_cell_length_b                   16.5518(4)
_cell_length_c                   7.34853(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.978(7)
_cell_angle_gamma                90.0000
_cell_volume                     1377.70(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11014
_cell_measurement_theta_min      3.90
_cell_measurement_theta_max      68.25
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600.00
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.785

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            12531
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_theta_max         68.226
_diffrn_reflns_theta_min         3.903
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             2484
_reflns_number_gt                2258
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0827
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2484
_refine_ls_number_parameters     190
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0246P)²+1.2937P] 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          0.000
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.25
_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 0.0181 0.0091
;
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 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.39375(4) 0.09172(3) 0.09688(6) 0.02300(15) Uani 1 4 d . . .
N1 N 0.34721(14) 0.18333(10) 0.0906(2) 0.0215(4) Uani 1 4 d . . .
N2 N 0.52994(14) 0.10387(10) 0.0596(2) 0.0216(4) Uani 1 4 d . . .
C1 C 0.43965(16) 0.23004(11) 0.0561(2) 0.0176(4) Uani 1 4 d . . .
C2 C 0.54539(16) 0.18406(11) 0.0393(2) 0.0190(4) Uani 1 4 d . . .
C3 C 0.65420(16) 0.22341(11) 0.0119(2) 0.0188(4) Uani 1 4 d . . .
C4 C 0.64935(16) 0.30602(12) -0.0004(3) 0.0210(4) Uani 1 4 d . . .
C5 C 0.54566(16) 0.35098(12) 0.0147(2) 0.0205(4) Uani 1 4 d . . .
C6 C 0.43958(16) 0.31672(12) 0.0439(2) 0.0189(4) Uani 1 4 d . . .
C7 C 0.76732(16) 0.18041(12) 0.0006(3) 0.0208(4) Uani 1 4 d . . .
C8 C 0.77389(18) 0.10988(12) -0.1013(3) 0.0236(4) Uani 1 4 d . . .
C9 C 0.88256(19) 0.07486(13) -0.1222(3) 0.0297(5) Uani 1 4 d . . .
C10 C 0.98554(19) 0.10950(14) -0.0396(3) 0.0321(5) Uani 1 4 d . . .
C11 C 0.98003(18) 0.17813(14) 0.0658(3) 0.0297(5) Uani 1 4 d . . .
C12 C 0.87146(17) 0.21355(12) 0.0862(3) 0.0240(4) Uani 1 4 d . . .
C13 C 0.33412(16) 0.36686(12) 0.0650(2) 0.0199(4) Uani 1 4 d . . .
C14 C 0.21971(17) 0.34192(12) 0.0023(3) 0.0239(4) Uani 1 4 d . . .
C15 C 0.12387(18) 0.39155(13) 0.0239(3) 0.0282(5) Uani 1 4 d . . .
C16 C 0.14018(18) 0.46615(12) 0.1085(3) 0.0264(4) Uani 1 4 d . . .
C17 C 0.25300(17) 0.49168(12) 0.1709(3) 0.0234(4) Uani 1 4 d . . .
C18 C 0.34871(17) 0.44254(11) 0.1489(3) 0.0210(4) Uani 1 4 d . . .
H4 H 0.71942 0.33441 -0.01999 0.0252 Uiso 1 4 calc R . .
H5 H 0.54947 0.40809 0.00402 0.0246 Uiso 1 4 calc R . .
H8 H 0.70356 0.08554 -0.15685 0.0284 Uiso 1 4 calc R . .
H9 H 0.88634 0.02714 -0.1932 0.0356 Uiso 1 4 calc R . .
H10 H 1.05986 0.08597 -0.05554 0.0385 Uiso 1 4 calc R . .
H11 H 1.05045 0.2012 0.12435 0.0356 Uiso 1 4 calc R . .
H12 H 0.86814 0.26074 0.1591 0.0288 Uiso 1 4 calc R . .
H14 H 0.20751 0.29079 -0.05527 0.0287 Uiso 1 4 calc R . .
H15 H 0.04648 0.37424 -0.01961 0.0339 Uiso 1 4 calc R . .
H16 H 0.07416 0.49965 0.12367 0.0317 Uiso 1 4 calc R . .
H17 H 0.26464 0.54282 0.22868 0.0281 Uiso 1 4 calc R . .
H18 H 0.42589 0.46056 0.19152 0.0252 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 N1 1.6054(17) yes . .
S1 N2 1.6154(17) yes . .
N1 C1 1.351(2) yes . .
N2 C2 1.349(2) yes . .
C1 C2 1.441(3) yes . .
C1 C6 1.437(3) yes . .
C2 C3 1.433(3) yes . .
C3 C4 1.371(3) yes . .
C3 C7 1.482(3) yes . .
C4 C5 1.410(3) yes . .
C5 C6 1.372(3) yes . .
C6 C13 1.481(3) yes . .
C7 C8 1.393(3) yes . .
C7 C12 1.396(3) yes . .
C8 C9 1.390(3) yes . .
C9 C10 1.387(3) yes . .
C10 C11 1.380(3) yes . .
C11 C12 1.391(3) yes . .
C13 C14 1.398(3) yes . .
C13 C18 1.398(3) yes . .
C14 C15 1.388(3) yes . .
C15 C16 1.386(3) yes . .
C16 C17 1.384(3) yes . .
C17 C18 1.383(3) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 S1 N2 101.39(9) yes . . .
S1 N1 C1 106.53(13) yes . . .
S1 N2 C2 106.25(13) yes . . .
N1 C1 C2 112.85(16) yes . . .
N1 C1 C6 125.97(17) yes . . .
C2 C1 C6 121.13(16) yes . . .
N2 C2 C1 112.98(16) yes . . .
N2 C2 C3 125.98(17) yes . . .
C1 C2 C3 120.99(16) yes . . .
C2 C3 C4 115.67(17) yes . . .
C2 C3 C7 124.01(16) yes . . .
C4 C3 C7 120.31(17) yes . . .
C3 C4 C5 123.34(18) yes . . .
C4 C5 C6 123.55(18) yes . . .
C1 C6 C5 115.32(17) yes . . .
C1 C6 C13 123.22(17) yes . . .
C5 C6 C13 121.45(18) yes . . .
C3 C7 C8 121.90(16) yes . . .
C3 C7 C12 119.27(17) yes . . .
C8 C7 C12 118.75(18) yes . . .
C7 C8 C9 120.49(18) yes . . .
C8 C9 C10 120.1(2) yes . . .
C9 C10 C11 120.0(2) yes . . .
C10 C11 C12 120.04(19) yes . . .
C7 C12 C11 120.60(18) yes . . .
C6 C13 C14 122.55(17) yes . . .
C6 C13 C18 119.18(16) yes . . .
C14 C13 C18 118.26(18) yes . . .
C13 C14 C15 120.29(18) yes . . .
C14 C15 C16 120.54(18) yes . . .
C15 C16 C17 119.78(19) yes . . .
C16 C17 C18 119.82(18) yes . . .
C13 C18 C17 121.30(17) yes . . .
C3 C4 H4 118.331 no . . .
C5 C4 H4 118.330 no . . .
C4 C5 H5 118.226 no . . .
C6 C5 H5 118.223 no . . .
C7 C8 H8 119.755 no . . .
C9 C8 H8 119.757 no . . .
C8 C9 H9 119.961 no . . .
C10 C9 H9 119.957 no . . .
C9 C10 H10 120.002 no . . .
C11 C10 H10 119.994 no . . .
C10 C11 H11 119.978 no . . .
C12 C11 H11 119.981 no . . .
C7 C12 H12 119.699 no . . .
C11 C12 H12 119.706 no . . .
C13 C14 H14 119.851 no . . .
C15 C14 H14 119.856 no . . .
C14 C15 H15 119.728 no . . .
C16 C15 H15 119.735 no . . .
C15 C16 H16 120.109 no . . .
C17 C16 H16 120.109 no . . .
C16 C17 H17 120.089 no . . .
C18 C17 H17 120.089 no . . .
C13 C18 H18 119.349 no . . .
C17 C18 H18 119.348 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 S1 N2 C2 -0.14(11) no . . . .
N2 S1 N1 C1 0.49(11) no . . . .
S1 N1 C1 C2 -0.67(16) no . . . .
S1 N1 C1 C6 -178.04(12) no . . . .
S1 N2 C2 C1 -0.24(16) no . . . .
S1 N2 C2 C3 177.06(12) no . . . .
N1 C1 C2 N2 0.6(2) no . . . .
N1 C1 C2 C3 -176.83(13) no . . . .
N1 C1 C6 C5 177.52(14) no . . . .
N1 C1 C6 C13 -1.2(3) no . . . .
C2 C1 C6 C5 0.3(2) no . . . .
C2 C1 C6 C13 -178.37(13) no . . . .
C6 C1 C2 N2 178.14(13) no . . . .
C6 C1 C2 C3 0.7(2) no . . . .
N2 C2 C3 C4 -178.30(14) no . . . .
N2 C2 C3 C7 0.4(3) no . . . .
C1 C2 C3 C4 -1.2(2) no . . . .
C1 C2 C3 C7 177.55(13) no . . . .
C2 C3 C4 C5 0.7(2) no . . . .
C2 C3 C7 C8 44.1(2) no . . . .
C2 C3 C7 C12 -139.36(16) no . . . .
C4 C3 C7 C8 -137.21(17) no . . . .
C4 C3 C7 C12 39.3(2) no . . . .
C7 C3 C4 C5 -178.06(14) no . . . .
C3 C4 C5 C6 0.3(3) no . . . .
C4 C5 C6 C1 -0.9(2) no . . . .
C4 C5 C6 C13 177.89(14) no . . . .
C1 C6 C13 C14 -35.4(2) no . . . .
C1 C6 C13 C18 145.27(15) no . . . .
C5 C6 C13 C14 145.92(16) no . . . .
C5 C6 C13 C18 -33.4(2) no . . . .
C3 C7 C8 C9 174.37(15) no . . . .
C3 C7 C12 C11 -174.79(15) no . . . .
C8 C7 C12 C11 1.9(3) no . . . .
C12 C7 C8 C9 -2.2(3) no . . . .
C7 C8 C9 C10 0.8(3) no . . . .
C8 C9 C10 C11 1.0(3) no . . . .
C9 C10 C11 C12 -1.3(3) no . . . .
C10 C11 C12 C7 -0.1(3) no . . . .
C6 C13 C14 C15 -179.39(15) no . . . .
C6 C13 C18 C17 179.71(14) no . . . .
C14 C13 C18 C17 0.4(3) no . . . .
C18 C13 C14 C15 -0.1(3) no . . . .
C13 C14 C15 C16 -0.3(3) no . . . .
C14 C15 C16 C17 0.5(3) no . . . .
C15 C16 C17 C18 -0.2(3) no . . . .
C16 C17 C18 C13 -0.3(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C13 3.046(3) no . .
N1 C14 3.037(3) no . .
N2 C7 3.057(2) no . .
N2 C8 3.132(3) no . .
C1 C4 2.768(3) no . .
C1 C14 3.107(3) no . .
C2 C5 2.769(3) no . .
C2 C8 3.148(3) no . .
C3 C6 2.921(3) no . .
C4 C12 2.968(3) no . .
C5 C18 2.960(3) no . .
C7 C10 2.792(3) no . .
C8 C11 2.774(3) no . .
C9 C12 2.770(3) no . .
C13 C16 2.798(3) no . .
C14 C17 2.779(3) no . .
C15 C18 2.761(3) no . .
S1 N2 3.5731(17) no . 3_655
S1 C5 3.4947(18) no . 4_555
S1 C18 3.3275(19) no . 4_554
N1 C6 3.387(2) no . 4_555
N1 C14 3.515(3) no . 4_555
N2 S1 3.5731(17) no . 3_655
N2 N2 3.596(2) no . 3_655
N2 C5 3.413(2) no . 4_555
N2 C17 3.530(2) no . 2_645
N2 C18 3.559(2) no . 4_554
C2 C4 3.470(2) no . 4_555
C2 C5 3.541(2) no . 4_555
C4 C2 3.470(2) no . 4_554
C4 C8 3.418(3) no . 4_555
C5 S1 3.4947(18) no . 4_554
C5 N2 3.413(2) no . 4_554
C5 C2 3.541(2) no . 4_554
C6 N1 3.387(2) no . 4_554
C8 C4 3.418(3) no . 4_554
C9 C10 3.551(3) no . 3_755
C10 C9 3.551(3) no . 3_755
C10 C16 3.508(3) no . 4_654
C14 N1 3.515(3) no . 4_554
C16 C10 3.508(3) no . 4_455
C16 C16 3.596(3) no . 3_565
C17 N2 3.530(2) no . 2_655
C18 S1 3.3275(19) no . 4_555
C18 N2 3.559(2) no . 4_555
N1 H14 2.5472 no . .
N2 H8 2.6810 no . .
C1 H5 3.2397 no . .
C1 H14 2.8670 no . .
C2 H4 3.2390 no . .
C2 H8 2.9193 no . .
C3 H5 3.2796 no . .
C3 H8 2.6845 no . .
C3 H12 2.6343 no . .
C4 H12 2.7451 no . .
C5 H18 2.6848 no . .
C6 H4 3.2825 no . .
C6 H14 2.7018 no . .
C6 H18 2.6277 no . .
C7 H4 2.6078 no . .
C7 H9 3.2715 no . .
C7 H11 3.2760 no . .
C8 H10 3.2632 no . .
C8 H12 3.2590 no . .
C9 H11 3.2543 no . .
C10 H8 3.2614 no . .
C10 H12 3.2546 no . .
C11 H9 3.2531 no . .
C12 H4 2.7069 no . .
C12 H8 3.2595 no . .
C12 H10 3.2578 no . .
C13 H5 2.6288 no . .
C13 H15 3.2724 no . .
C13 H17 3.2793 no . .
C14 H16 3.2659 no . .
C14 H18 3.2592 no . .
C15 H17 3.2558 no . .
C16 H14 3.2640 no . .
C16 H18 3.2488 no . .
C17 H15 3.2534 no . .
C18 H5 2.6819 no . .
C18 H14 3.2623 no . .
C18 H16 3.2533 no . .
H4 H5 2.3099 no . .
H4 H12 2.3713 no . .
H5 H18 2.2444 no . .
H8 H9 2.3355 no . .
H9 H10 2.3367 no . .
H10 H11 2.3294 no . .
H11 H12 2.3362 no . .
H14 H15 2.3324 no . .
H15 H16 2.3340 no . .
H16 H17 2.3374 no . .
H17 H18 2.3249 no . .
S1 H5 3.3153 no . 4_555
S1 H8 3.1831 no . 3_655
S1 H18 3.2688 no . 2_645
S1 H18 3.1596 no . 4_554
N1 H11 3.4273 no . 1_455
N1 H14 3.2173 no . 4_555
N2 H5 3.2559 no . 4_555
N2 H17 2.8559 no . 2_645
N2 H18 3.0053 no . 2_645
N2 H18 3.0318 no . 4_554
C2 H17 3.5050 no . 2_645
C3 H4 3.5734 no . 4_555
C4 H8 3.1065 no . 4_555
C4 H17 3.2213 no . 3_665
C5 H8 3.0430 no . 4_555
C5 H17 3.4294 no . 3_665
C5 H18 3.4977 no . 3_665
C7 H12 3.0272 no . 4_554
C7 H17 3.0705 no . 2_645
C8 H4 3.2100 no . 4_554
C8 H12 3.0384 no . 4_554
C8 H17 3.0286 no . 2_645
C9 H10 3.0074 no . 3_755
C9 H12 3.1558 no . 4_554
C9 H16 3.2586 no . 4_654
C9 H17 3.5306 no . 2_645
C10 H9 3.1065 no . 3_755
C10 H10 3.3614 no . 3_755
C10 H12 3.2690 no . 4_554
C10 H16 3.3055 no . 4_654
C11 H12 3.2839 no . 4_554
C11 H14 3.3852 no . 1_655
C11 H15 3.4061 no . 1_655
C11 H15 3.1824 no . 4_655
C12 H12 3.1636 no . 4_554
C12 H15 3.4604 no . 1_655
C12 H17 3.5606 no . 2_645
C14 H11 3.2101 no . 1_455
C14 H11 3.2902 no . 4_454
C15 H9 3.3013 no . 2_654
C15 H10 3.2693 no . 4_455
C15 H11 3.3613 no . 1_455
C15 H11 3.3417 no . 4_454
C15 H16 2.9994 no . 3_565
C16 H9 3.1990 no . 2_654
C16 H9 3.3719 no . 4_455
C16 H10 2.8539 no . 4_455
C16 H15 3.4112 no . 3_565
C16 H16 2.8850 no . 3_565
C17 H4 3.1124 no . 3_665
C17 H5 3.1730 no . 3_665
C17 H10 3.3841 no . 4_455
C18 H5 2.9984 no . 3_665
H4 C3 3.5734 no . 4_554
H4 C8 3.2100 no . 4_555
H4 C17 3.1124 no . 3_665
H4 H8 3.0016 no . 4_555
H4 H12 3.4267 no . 4_554
H4 H17 2.5636 no . 3_665
H5 S1 3.3153 no . 4_554
H5 N2 3.2559 no . 4_554
H5 C17 3.1730 no . 3_665
H5 C18 2.9984 no . 3_665
H5 H5 3.2429 no . 3_665
H5 H8 2.8966 no . 4_555
H5 H17 2.9699 no . 3_665
H5 H18 2.6371 no . 3_665
H8 S1 3.1831 no . 3_655
H8 C4 3.1065 no . 4_554
H8 C5 3.0430 no . 4_554
H8 H4 3.0016 no . 4_554
H8 H5 2.8966 no . 4_554
H8 H12 3.5134 no . 4_554
H8 H17 3.2084 no . 2_645
H8 H18 3.3302 no . 4_554
H9 C10 3.1065 no . 3_755
H9 C15 3.3013 no . 2_644
H9 C16 3.1990 no . 2_644
H9 C16 3.3719 no . 4_654
H9 H10 2.6435 no . 3_755
H9 H15 3.4323 no . 2_644
H9 H15 3.5574 no . 4_654
H9 H16 3.2730 no . 2_644
H9 H16 2.6801 no . 4_654
H10 C9 3.0074 no . 3_755
H10 C10 3.3614 no . 3_755
H10 C15 3.2693 no . 4_654
H10 C16 2.8539 no . 4_654
H10 C17 3.3841 no . 4_654
H10 H9 2.6435 no . 3_755
H10 H10 3.2949 no . 3_755
H10 H15 3.4610 no . 4_654
H10 H16 2.7698 no . 4_654
H11 N1 3.4273 no . 1_655
H11 C14 3.2101 no . 1_655
H11 C14 3.2902 no . 4_655
H11 C15 3.3613 no . 1_655
H11 C15 3.3417 no . 4_655
H11 H14 2.7627 no . 1_655
H11 H14 2.8076 no . 4_655
H11 H15 3.0520 no . 1_655
H11 H15 2.9037 no . 4_655
H12 C7 3.0272 no . 4_555
H12 C8 3.0384 no . 4_555
H12 C9 3.1558 no . 4_555
H12 C10 3.2690 no . 4_555
H12 C11 3.2839 no . 4_555
H12 C12 3.1636 no . 4_555
H12 H4 3.4267 no . 4_555
H12 H8 3.5134 no . 4_555
H12 H15 3.1519 no . 1_655
H14 N1 3.2173 no . 4_554
H14 C11 3.3852 no . 1_455
H14 H11 2.7627 no . 1_455
H14 H11 2.8076 no . 4_454
H15 C11 3.4061 no . 1_455
H15 C11 3.1824 no . 4_454
H15 C12 3.4604 no . 1_455
H15 C16 3.4112 no . 3_565
H15 H9 3.4323 no . 2_654
H15 H9 3.5574 no . 4_455
H15 H10 3.4610 no . 4_455
H15 H11 3.0520 no . 1_455
H15 H11 2.9037 no . 4_454
H15 H12 3.1519 no . 1_455
H15 H16 2.5711 no . 3_565
H16 C9 3.2586 no . 4_455
H16 C10 3.3055 no . 4_455
H16 C15 2.9994 no . 3_565
H16 C16 2.8850 no . 3_565
H16 H9 3.2730 no . 2_654
H16 H9 2.6801 no . 4_455
H16 H10 2.7698 no . 4_455
H16 H15 2.5711 no . 3_565
H16 H16 2.3489 no . 3_565
H17 N2 2.8559 no . 2_655
H17 C2 3.5050 no . 2_655
H17 C4 3.2213 no . 3_665
H17 C5 3.4294 no . 3_665
H17 C7 3.0705 no . 2_655
H17 C8 3.0286 no . 2_655
H17 C9 3.5306 no . 2_655
H17 C12 3.5606 no . 2_655
H17 H4 2.5636 no . 3_665
H17 H5 2.9699 no . 3_665
H17 H8 3.2084 no . 2_655
H18 S1 3.2688 no . 2_655
H18 S1 3.1596 no . 4_555
H18 N2 3.0053 no . 2_655
H18 N2 3.0318 no . 4_555
H18 C5 3.4977 no . 3_665
H18 H5 2.6371 no . 3_665
H18 H8 3.3302 no . 4_555

#==============================================================================

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# 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_ishi-i1611a
_database_code_depnum_ccdc_archive 'CCDC 1870119'
loop_
_audit_author_name
_audit_author_address
'Tsutomu Ishi-i'
;National Institute of Technology, Kurume College
Japan
;
_audit_update_record             
;
2018-09-27 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C31.5 H23.5 Cl1.5 N3 S'
_chemical_formula_moiety         '(C31 H23 N3 S), 0.5(C H Cl3)'
_chemical_formula_weight         529.29
_chemical_melting_point          ?

#==============================================================================
# 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                   20.91(3)
_cell_length_b                   16.129(18)
_cell_length_c                   7.622(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.45(3)
_cell_angle_gamma                90.0000
_cell_volume                     2568(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7140
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      30.58
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100.00
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.994

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

_diffrn_ambient_temperature      123
_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 14.222
_diffrn_reflns_number            20331
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.079
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5767
_reflns_number_gt                4267
_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          0.1463
_refine_ls_R_factor_gt           0.1089
_refine_ls_wR_factor_ref         0.2814
_refine_ls_wR_factor_gt          0.2490
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5767
_refine_ls_number_parameters     353
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1032P)²+3.9964P] 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          0.000
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.40
_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)
;
Cl Cl 0.1484 0.1585
;
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 0.43126(5) 0.09539(7) 0.59797(17) 0.0317(3) Uani 1 1 d . . . . .
N1 N 0.40686(17) 0.1900(2) 0.5950(5) 0.0282(8) Uani 1 1 d . . . . .
N2 N 0.50593(17) 0.1074(2) 0.5603(5) 0.0279(8) Uani 1 1 d . . . . .
N3 N 0.80932(16) 0.0532(2) 0.4190(5) 0.0294(9) Uani 1 1 d . . . . .
C1 C 0.45833(18) 0.2371(3) 0.5628(6) 0.0244(9) Uani 1 1 d . . . . .
C2 C 0.51575(19) 0.1889(3) 0.5455(5) 0.0228(9) Uani 1 1 d . . . . .
C3 C 0.57602(19) 0.2284(3) 0.5160(6) 0.0246(9) Uani 1 1 d . . . . .
C4 C 0.5742(2) 0.3137(3) 0.5109(6) 0.0293(10) Uani 1 1 d . . . . .
H4 H 0.6130 0.3426 0.4939 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5180(2) 0.3604(3) 0.5296(6) 0.0282(10) Uani 1 1 d . . . . .
H5 H 0.5210 0.4191 0.5241 0.034 Uiso 1 1 calc R U . . .
C6 C 0.45930(19) 0.3260(3) 0.5553(6) 0.0236(9) Uani 1 1 d . . . . .
C7 C 0.63565(18) 0.1818(3) 0.4948(6) 0.0246(9) Uani 1 1 d . . . . .
C8 C 0.6940(2) 0.2101(3) 0.5715(6) 0.0293(10) Uani 1 1 d . . . . .
H8 H 0.6948 0.2588 0.6418 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7501(2) 0.1675(3) 0.5452(6) 0.0293(10) Uani 1 1 d . . . . .
H9 H 0.7892 0.1877 0.5972 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7507(2) 0.0958(3) 0.4446(6) 0.0268(10) Uani 1 1 d . . . . .
C11 C 0.6932(2) 0.0668(3) 0.3672(6) 0.0284(10) Uani 1 1 d . . . . .
H11 H 0.6927 0.0185 0.2959 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6366(2) 0.1092(3) 0.3954(6) 0.0272(10) Uani 1 1 d . . . . .
H12 H 0.5974 0.0881 0.3456 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8657(2) 0.1009(3) 0.3999(7) 0.0296(10) Uani 1 1 d . . . . .
C14 C 0.8643(2) 0.1708(3) 0.2943(7) 0.0393(12) Uani 1 1 d . . . . .
H14 H 0.8253 0.1864 0.2346 0.047 Uiso 1 1 calc R U . . .
C15 C 0.9183(3) 0.2184(3) 0.2741(9) 0.0532(16) Uani 1 1 d . . . . .
H15 H 0.9169 0.2656 0.1994 0.064 Uiso 1 1 calc R U . . .
C16 C 0.9746(3) 0.1964(4) 0.3643(10) 0.0587(18) Uani 1 1 d . . . . .
H16 H 1.0115 0.2302 0.3558 0.070 Uiso 1 1 calc R U . . .
C17 C 0.9774(2) 0.1264(4) 0.4659(9) 0.0538(17) Uani 1 1 d . . . . .
H17 H 1.0169 0.1105 0.5224 0.065 Uiso 1 1 calc R U . . .
C18 C 0.9231(2) 0.0783(3) 0.4872(7) 0.0370(12) Uani 1 1 d . . . . .
H18 H 0.9250 0.0306 0.5604 0.044 Uiso 1 1 calc R U . . .
C19 C 0.8122(2) -0.0345(3) 0.4130(6) 0.0288(10) Uani 1 1 d . . . . .
C20 C 0.8552(2) -0.0737(3) 0.3072(6) 0.0306(10) Uani 1 1 d . . . . .
H20 H 0.8825 -0.0418 0.2369 0.037 Uiso 1 1 calc R U . . .
C21 C 0.8585(2) -0.1601(3) 0.3040(8) 0.0428(14) Uani 1 1 d . . . . .
H21 H 0.8891 -0.1870 0.2350 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8170(2) -0.2069(3) 0.4017(8) 0.0461(14) Uani 1 1 d . . . . .
H22 H 0.8185 -0.2657 0.3973 0.055 Uiso 1 1 calc R U . . .
C23 C 0.7739(2) -0.1680(3) 0.5045(8) 0.0452(14) Uani 1 1 d . . . . .
H23 H 0.7457 -0.2001 0.5715 0.054 Uiso 1 1 calc R U . . .
C24 C 0.7712(2) -0.0829(3) 0.5114(6) 0.0311(10) Uani 1 1 d . . . . .
H24 H 0.7412 -0.0566 0.5836 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4002(2) 0.3774(3) 0.5689(6) 0.0254(9) Uani 1 1 d . . . . .
C26 C 0.3429(2) 0.3536(3) 0.4831(6) 0.0274(10) Uani 1 1 d . . . . .
H26 H 0.3405 0.3022 0.4225 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2894(2) 0.4045(3) 0.4856(6) 0.0318(11) Uani 1 1 d . . . . .
H27 H 0.2505 0.3872 0.4274 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2919(2) 0.4807(3) 0.5726(6) 0.0296(10) Uani 1 1 d . . . . .
C29 C 0.3492(2) 0.5029(3) 0.6605(6) 0.0297(10) Uani 1 1 d . . . . .
H29 H 0.3516 0.5534 0.7245 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4024(2) 0.4527(3) 0.6559(6) 0.0280(10) Uani 1 1 d . . . . .
H30 H 0.4414 0.4701 0.7134 0.034 Uiso 1 1 calc R U . . .
C31 C 0.2342(2) 0.5383(3) 0.5687(8) 0.0429(13) Uani 1 1 d . . . . .
H31A H 0.2074 0.5253 0.6674 0.051 Uiso 1 1 calc R U . . .
H31B H 0.2093 0.5307 0.4580 0.051 Uiso 1 1 calc R U . . .
H31C H 0.2488 0.5959 0.5781 0.051 Uiso 1 1 calc R U . . .
C32 C 0.9795(5) -0.0340(7) 0.8957(17) 0.048(3) Uani 0.5 1 d . . P A -1
H32 H 1.0050 -0.0324 0.7878 0.057 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.9577(6) 0.0707(8) 0.959(2) 0.0601(19) Uani 0.5 1 d . . P A -1
Cl2 Cl 0.90945(14) -0.0894(2) 0.8543(5) 0.0598(9) Uani 0.5 1 d . . P A -1
Cl3 Cl 1.0244(6) -0.0764(9) 1.067(2) 0.079(3) Uani 0.5 1 d . . P A -1


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# 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 N1 1.609(4) . ?
S1 N2 1.611(4) . ?
N1 C1 1.348(5) . ?
N2 C2 1.337(6) . ?
N3 C19 1.417(6) . ?
N3 C13 1.421(5) . ?
N3 C10 1.426(5) . ?
C1 C6 1.435(6) . ?
C1 C2 1.441(6) . ?
C2 C3 1.438(6) . ?
C3 C4 1.377(6) . ?
C3 C7 1.471(6) . ?
C4 C5 1.409(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(6) . ?
C5 H5 0.9500 . ?
C6 C25 1.496(6) . ?
C7 C12 1.395(6) . ?
C7 C8 1.406(6) . ?
C8 C9 1.383(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(6) . ?
C11 C12 1.391(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.386(7) . ?
C13 C18 1.395(7) . ?
C14 C15 1.380(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.386(6) . ?
C19 C24 1.401(6) . ?
C20 C21 1.396(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.376(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.383(6) . ?
C25 C26 1.394(6) . ?
C26 C27 1.389(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(6) . ?
C28 C31 1.521(6) . ?
C29 C30 1.378(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Cl3 1.72(2) . ?
C32 Cl2 1.732(11) . ?
C32 Cl1 1.820(16) . ?
C32 H32 1.0000 . ?

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 101.12(19) . . ?
C1 N1 S1 106.4(3) . . ?
C2 N2 S1 106.7(3) . . ?
C19 N3 C13 120.1(3) . . ?
C19 N3 C10 121.6(3) . . ?
C13 N3 C10 118.4(4) . . ?
N1 C1 C6 125.6(4) . . ?
N1 C1 C2 112.8(4) . . ?
C6 C1 C2 121.5(4) . . ?
N2 C2 C3 126.0(4) . . ?
N2 C2 C1 113.0(4) . . ?
C3 C2 C1 121.0(4) . . ?
C4 C3 C2 115.0(4) . . ?
C4 C3 C7 122.1(4) . . ?
C2 C3 C7 122.9(4) . . ?
C3 C4 C5 123.7(4) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C6 C5 C4 123.6(4) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 115.2(4) . . ?
C5 C6 C25 122.2(4) . . ?
C1 C6 C25 122.6(4) . . ?
C12 C7 C8 117.8(4) . . ?
C12 C7 C3 121.3(4) . . ?
C8 C7 C3 120.8(4) . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 121.4(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 N3 120.3(4) . . ?
C11 C10 N3 120.7(4) . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C7 121.9(4) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C14 C13 C18 119.1(4) . . ?
C14 C13 N3 120.2(4) . . ?
C18 C13 N3 120.7(4) . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.0(6) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
C20 C19 C24 119.1(4) . . ?
C20 C19 N3 120.2(4) . . ?
C24 C19 N3 120.7(4) . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.5(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.5(5) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C30 C25 C26 118.6(4) . . ?
C30 C25 C6 120.6(4) . . ?
C26 C25 C6 120.7(4) . . ?
C27 C26 C25 120.5(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 117.9(4) . . ?
C29 C28 C31 121.2(4) . . ?
C27 C28 C31 120.9(4) . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C25 121.1(4) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl3 C32 Cl2 111.3(8) . . ?
Cl3 C32 Cl1 107.7(10) . . ?
Cl2 C32 Cl1 107.9(7) . . ?
Cl3 C32 H32 110.0 . . ?
Cl2 C32 H32 110.0 . . ?
Cl1 C32 H32 110.0 . . ?

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 0.1(3) . . . . ?
N1 S1 N2 C2 0.9(3) . . . . ?
S1 N1 C1 C6 -177.5(4) . . . . ?
S1 N1 C1 C2 -1.0(4) . . . . ?
S1 N2 C2 C3 178.3(4) . . . . ?
S1 N2 C2 C1 -1.5(4) . . . . ?
N1 C1 C2 N2 1.7(5) . . . . ?
C6 C1 C2 N2 178.4(4) . . . . ?
N1 C1 C2 C3 -178.2(4) . . . . ?
C6 C1 C2 C3 -1.5(6) . . . . ?
N2 C2 C3 C4 -178.1(4) . . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
N2 C2 C3 C7 1.1(7) . . . . ?
C1 C2 C3 C7 -179.0(4) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C7 C3 C4 C5 179.6(4) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C4 C5 C6 C25 -178.0(4) . . . . ?
N1 C1 C6 C5 176.7(4) . . . . ?
C2 C1 C6 C5 0.5(6) . . . . ?
N1 C1 C6 C25 -5.1(7) . . . . ?
C2 C1 C6 C25 178.7(4) . . . . ?
C4 C3 C7 C12 -139.3(5) . . . . ?
C2 C3 C7 C12 41.5(6) . . . . ?
C4 C3 C7 C8 39.4(7) . . . . ?
C2 C3 C7 C8 -139.8(4) . . . . ?
C12 C7 C8 C9 1.2(7) . . . . ?
C3 C7 C8 C9 -177.5(4) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C8 C9 C10 N3 179.8(4) . . . . ?
C19 N3 C10 C9 142.9(5) . . . . ?
C13 N3 C10 C9 -36.9(6) . . . . ?
C19 N3 C10 C11 -37.9(7) . . . . ?
C13 N3 C10 C11 142.3(5) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
N3 C10 C11 C12 179.5(4) . . . . ?
C10 C11 C12 C7 2.0(7) . . . . ?
C8 C7 C12 C11 -2.0(7) . . . . ?
C3 C7 C12 C11 176.8(4) . . . . ?
C19 N3 C13 C14 136.5(5) . . . . ?
C10 N3 C13 C14 -43.7(6) . . . . ?
C19 N3 C13 C18 -43.8(7) . . . . ?
C10 N3 C13 C18 136.1(5) . . . . ?
C18 C13 C14 C15 -0.1(8) . . . . ?
N3 C13 C14 C15 179.7(5) . . . . ?
C13 C14 C15 C16 -1.3(9) . . . . ?
C14 C15 C16 C17 3.0(9) . . . . ?
C15 C16 C17 C18 -3.2(9) . . . . ?
C16 C17 C18 C13 1.7(8) . . . . ?
C14 C13 C18 C17 -0.1(7) . . . . ?
N3 C13 C18 C17 -179.9(5) . . . . ?
C13 N3 C19 C20 -33.0(7) . . . . ?
C10 N3 C19 C20 147.2(4) . . . . ?
C13 N3 C19 C24 147.9(4) . . . . ?
C10 N3 C19 C24 -31.9(7) . . . . ?
C24 C19 C20 C21 -1.9(7) . . . . ?
N3 C19 C20 C21 179.0(4) . . . . ?
C19 C20 C21 C22 2.4(7) . . . . ?
C20 C21 C22 C23 -1.5(8) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C22 C23 C24 C19 0.3(8) . . . . ?
C20 C19 C24 C23 0.6(7) . . . . ?
N3 C19 C24 C23 179.7(4) . . . . ?
C5 C6 C25 C30 -38.3(6) . . . . ?
C1 C6 C25 C30 143.7(4) . . . . ?
C5 C6 C25 C26 136.8(5) . . . . ?
C1 C6 C25 C26 -41.3(6) . . . . ?
C30 C25 C26 C27 -0.2(7) . . . . ?
C6 C25 C26 C27 -175.3(4) . . . . ?
C25 C26 C27 C28 0.6(7) . . . . ?
C26 C27 C28 C29 -1.7(7) . . . . ?
C26 C27 C28 C31 177.3(5) . . . . ?
C27 C28 C29 C30 2.5(7) . . . . ?
C31 C28 C29 C30 -176.4(4) . . . . ?
C28 C29 C30 C25 -2.2(7) . . . . ?
C26 C25 C30 C29 1.0(7) . . . . ?
C6 C25 C30 C29 176.1(4) . . . . ?

#==============================================================================

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


####################################################################### 
# 
# 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_ishi-i1608a
_database_code_depnum_ccdc_archive 'CCDC 1869915'
loop_
_audit_author_name
_audit_author_address
'Tsutomu Ishi-i'
;National Institute of Technology, Kurume College
Japan
;
_audit_update_record             
;
2018-09-26 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C40 H28 N4 S2'
_chemical_formula_moiety         'C40 H28 N4 S2'
_chemical_formula_weight         628.81
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.68416(18)
_cell_length_b                   16.7578(3)
_cell_length_c                   9.90562(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.216(8)
_cell_angle_gamma                90.0000
_cell_volume                     1535.51(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12360
_cell_measurement_theta_min      4.67
_cell_measurement_theta_max      68.25
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656.00
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_T_max  0.690

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            15645
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         5.279
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             2787
_reflns_number_gt                2410
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0928
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2787
_refine_ls_number_parameters     208
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0272P)²+1.7469P] 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          0.000
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.34
_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 0.0181 0.0091
;
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 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.00871(6) 0.11584(3) 0.07120(6) 0.01803(16) Uani 1 4 d . . .
N1 N 0.05611(19) -0.02673(11) 0.18376(19) 0.0185(4) Uani 1 4 d . . .
N2 N 0.22575(19) 0.16630(11) 0.77975(19) 0.0191(4) Uani 1 4 d . . .
C1 C -0.0149(2) 0.03402(13) -0.0401(2) 0.0176(5) Uani 1 4 d . . .
C2 C 0.0561(2) 0.04959(13) 0.2154(2) 0.0162(5) Uani 1 4 d . . .
C3 C 0.0951(2) 0.07977(13) 0.3599(2) 0.0157(5) Uani 1 4 d . . .
C4 C 0.0725(2) 0.15951(13) 0.3900(2) 0.0177(5) Uani 1 4 d . . .
C5 C 0.1152(2) 0.18795(13) 0.5271(2) 0.0170(5) Uani 1 4 d . . .
C6 C 0.1795(2) 0.13718(13) 0.6393(2) 0.0161(5) Uani 1 4 d . . .
C7 C 0.1997(2) 0.05691(13) 0.6107(2) 0.0193(5) Uani 1 4 d . . .
C8 C 0.1585(2) 0.02902(13) 0.4741(2) 0.0190(5) Uani 1 4 d . . .
C9 C 0.1381(2) 0.22015(13) 0.8285(2) 0.0172(5) Uani 1 4 d . . .
C10 C 0.1988(2) 0.27817(13) 0.9293(2) 0.0186(5) Uani 1 4 d . . .
C11 C 0.1107(3) 0.32917(13) 0.9777(2) 0.0208(5) Uani 1 4 d . . .
C12 C -0.0389(2) 0.32421(14) 0.9243(2) 0.0220(5) Uani 1 4 d . . .
C13 C -0.0994(2) 0.26730(13) 0.8230(2) 0.0201(5) Uani 1 4 d . . .
C14 C -0.0127(2) 0.21495(13) 0.7767(2) 0.0182(5) Uani 1 4 d . . .
C15 C 0.3624(2) 0.14045(12) 0.8701(2) 0.0180(5) Uani 1 4 d . . .
C16 C 0.4795(2) 0.13374(13) 0.8155(3) 0.0192(5) Uani 1 4 d . . .
C17 C 0.6117(3) 0.10683(14) 0.9004(3) 0.0239(5) Uani 1 4 d . . .
C18 C 0.6299(3) 0.08782(13) 1.0411(3) 0.0234(5) Uani 1 4 d . . .
C19 C 0.5148(2) 0.09576(13) 1.0956(3) 0.0208(5) Uani 1 4 d . . .
C20 C 0.3812(2) 0.12130(13) 1.0111(2) 0.0193(5) Uani 1 4 d . . .
H4 H 0.02697 0.19469 0.31485 0.0213 Uiso 1 4 calc R . .
H5 H 0.1006 0.24254 0.54481 0.0204 Uiso 1 4 calc R . .
H7 H 0.24229 0.02141 0.68639 0.0232 Uiso 1 4 calc R . .
H8 H 0.17307 -0.02561 0.45668 0.0228 Uiso 1 4 calc R . .
H10 H 0.30095 0.28287 0.96517 0.0224 Uiso 1 4 calc R . .
H11 H 0.15315 0.3678 1.04795 0.0249 Uiso 1 4 calc R . .
H12 H -0.09889 0.35946 0.95705 0.0263 Uiso 1 4 calc R . .
H13 H -0.20149 0.26414 0.78469 0.0242 Uiso 1 4 calc R . .
H14 H -0.05582 0.17509 0.70924 0.0218 Uiso 1 4 calc R . .
H16 H 0.46821 0.14771 0.71991 0.0230 Uiso 1 4 calc R . .
H17 H 0.69045 0.10133 0.86229 0.0287 Uiso 1 4 calc R . .
H18 H 0.72081 0.06948 1.09938 0.0280 Uiso 1 4 calc R . .
H19 H 0.52747 0.08355 1.19212 0.0249 Uiso 1 4 calc R . .
H20 H 0.30246 0.12575 1.04933 0.0231 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C1 1.732(2) yes . .
S1 C2 1.760(2) yes . .
N1 C1 1.365(3) yes . 3_555
N1 C2 1.317(3) yes . .
N2 C6 1.416(3) yes . .
N2 C9 1.418(3) yes . .
N2 C15 1.428(3) yes . .
C1 C1 1.371(3) yes . 3_555
C2 C3 1.458(3) yes . .
C3 C4 1.400(3) yes . .
C3 C8 1.403(3) yes . .
C4 C5 1.381(3) yes . .
C5 C6 1.392(3) yes . .
C6 C7 1.400(3) yes . .
C7 C8 1.375(3) yes . .
C9 C10 1.393(3) yes . .
C9 C14 1.399(3) yes . .
C10 C11 1.389(4) yes . .
C11 C12 1.391(3) yes . .
C12 C13 1.383(3) yes . .
C13 C14 1.383(3) yes . .
C15 C16 1.398(4) yes . .
C15 C20 1.391(3) yes . .
C16 C17 1.383(3) yes . .
C17 C18 1.389(4) yes . .
C18 C19 1.381(4) yes . .
C19 C20 1.384(3) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 S1 C2 88.34(10) yes . . .
C1 N1 C2 108.34(18) yes 3_555 . .
C6 N2 C9 120.44(16) yes . . .
C6 N2 C15 118.45(19) yes . . .
C9 N2 C15 121.10(18) yes . . .
S1 C1 N1 132.65(17) yes . . 3_555
S1 C1 C1 108.89(16) yes . . 3_555
N1 C1 C1 118.5(2) yes 3_555 . 3_555
S1 C2 N1 115.97(16) yes . . .
S1 C2 C3 120.50(16) yes . . .
N1 C2 C3 123.5(2) yes . . .
C2 C3 C4 121.91(19) yes . . .
C2 C3 C8 120.4(2) yes . . .
C4 C3 C8 117.7(2) yes . . .
C3 C4 C5 121.2(2) yes . . .
C4 C5 C6 120.5(2) yes . . .
N2 C6 C5 120.7(2) yes . . .
N2 C6 C7 120.50(19) yes . . .
C5 C6 C7 118.8(2) yes . . .
C6 C7 C8 120.6(2) yes . . .
C3 C8 C7 121.2(2) yes . . .
N2 C9 C10 121.31(19) yes . . .
N2 C9 C14 120.02(19) yes . . .
C10 C9 C14 118.7(2) yes . . .
C9 C10 C11 120.3(2) yes . . .
C10 C11 C12 120.6(2) yes . . .
C11 C12 C13 119.1(2) yes . . .
C12 C13 C14 120.7(2) yes . . .
C9 C14 C13 120.60(19) yes . . .
N2 C15 C16 119.3(2) yes . . .
N2 C15 C20 121.4(2) yes . . .
C16 C15 C20 119.28(19) yes . . .
C15 C16 C17 120.2(2) yes . . .
C16 C17 C18 120.3(2) yes . . .
C17 C18 C19 119.5(2) yes . . .
C18 C19 C20 120.7(2) yes . . .
C15 C20 C19 120.0(2) yes . . .
C3 C4 H4 119.386 no . . .
C5 C4 H4 119.388 no . . .
C4 C5 H5 119.765 no . . .
C6 C5 H5 119.763 no . . .
C6 C7 H7 119.722 no . . .
C8 C7 H7 119.706 no . . .
C3 C8 H8 119.395 no . . .
C7 C8 H8 119.405 no . . .
C9 C10 H10 119.850 no . . .
C11 C10 H10 119.853 no . . .
C10 C11 H11 119.692 no . . .
C12 C11 H11 119.688 no . . .
C11 C12 H12 120.430 no . . .
C13 C12 H12 120.432 no . . .
C12 C13 H13 119.675 no . . .
C14 C13 H13 119.665 no . . .
C9 C14 H14 119.706 no . . .
C13 C14 H14 119.698 no . . .
C15 C16 H16 119.921 no . . .
C17 C16 H16 119.921 no . . .
C16 C17 H17 119.869 no . . .
C18 C17 H17 119.865 no . . .
C17 C18 H18 120.235 no . . .
C19 C18 H18 120.232 no . . .
C18 C19 H19 119.629 no . . .
C20 C19 H19 119.627 no . . .
C15 C20 H20 119.998 no . . .
C19 C20 H20 120.002 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 S1 C2 N1 0.70(16) no . . . .
C1 S1 C2 C3 179.56(17) no . . . .
C2 S1 C1 N1 179.3(2) no . . . 3_555
C2 S1 C1 C1 -0.12(15) no . . . 3_555
C1 N1 C2 S1 -1.0(2) no 3_555 . . .
C1 N1 C2 C3 -179.86(18) no 3_555 . . .
C2 N1 C1 S1 -179.6(2) no . . 3_555 3_555
C2 N1 C1 C1 1.0(3) no . . 3_555 .
C6 N2 C9 C10 -148.07(19) no . . . .
C6 N2 C9 C14 32.8(3) no . . . .
C9 N2 C6 C5 42.5(3) no . . . .
C9 N2 C6 C7 -138.5(2) no . . . .
C6 N2 C15 C16 40.4(3) no . . . .
C6 N2 C15 C20 -139.15(19) no . . . .
C15 N2 C6 C5 -137.28(19) no . . . .
C15 N2 C6 C7 41.7(3) no . . . .
C9 N2 C15 C16 -139.31(19) no . . . .
C9 N2 C15 C20 41.1(3) no . . . .
C15 N2 C9 C10 31.7(3) no . . . .
C15 N2 C9 C14 -147.45(19) no . . . .
S1 C1 C1 S1 180.00(12) no . . 3_555 3_555
S1 C1 C1 N1 -0.5(3) no . . 3_555 .
N1 C1 C1 S1 0.5(3) no 3_555 . 3_555 3_555
N1 C1 C1 N1 180.00(18) no 3_555 . 3_555 .
S1 C2 C3 C4 11.4(3) no . . . .
S1 C2 C3 C8 -168.05(14) no . . . .
N1 C2 C3 C4 -169.82(19) no . . . .
N1 C2 C3 C8 10.7(3) no . . . .
C2 C3 C4 C5 -177.45(19) no . . . .
C2 C3 C8 C7 178.14(19) no . . . .
C4 C3 C8 C7 -1.3(3) no . . . .
C8 C3 C4 C5 2.0(3) no . . . .
C3 C4 C5 C6 -1.3(3) no . . . .
C4 C5 C6 N2 178.89(19) no . . . .
C4 C5 C6 C7 -0.1(3) no . . . .
N2 C6 C7 C8 -178.22(18) no . . . .
C5 C6 C7 C8 0.8(3) no . . . .
C6 C7 C8 C3 -0.1(3) no . . . .
N2 C9 C10 C11 -178.63(18) no . . . .
N2 C9 C14 C13 -179.72(18) no . . . .
C10 C9 C14 C13 1.1(3) no . . . .
C14 C9 C10 C11 0.5(3) no . . . .
C9 C10 C11 C12 -1.3(3) no . . . .
C10 C11 C12 C13 0.5(3) no . . . .
C11 C12 C13 C14 1.1(3) no . . . .
C12 C13 C14 C9 -2.0(3) no . . . .
N2 C15 C16 C17 -178.32(16) no . . . .
N2 C15 C20 C19 179.44(16) no . . . .
C16 C15 C20 C19 -0.1(3) no . . . .
C20 C15 C16 C17 1.3(3) no . . . .
C15 C16 C17 C18 -1.3(3) no . . . .
C16 C17 C18 C19 0.2(3) no . . . .
C17 C18 C19 C20 1.0(3) no . . . .
C18 C19 C20 C15 -1.0(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C4 3.120(2) no . .
N1 N1 3.591(3) no . 3_555
N1 C8 2.905(3) no . .
C1 C3 3.580(3) no . 3_555
C3 C6 2.814(3) no . .
C4 C7 2.767(3) no . .
C5 C8 2.770(3) no . .
C5 C9 2.977(3) no . .
C5 C14 3.109(4) no . .
C6 C14 2.918(3) no . .
C6 C16 2.913(3) no . .
C7 C15 2.941(3) no . .
C7 C16 3.140(3) no . .
C9 C12 2.800(3) no . .
C9 C20 3.006(3) no . .
C10 C13 2.772(3) no . .
C10 C15 2.954(3) no . .
C10 C20 3.137(3) no . .
C11 C14 2.765(3) no . .
C15 C18 2.786(3) no . .
C16 C19 2.767(4) no . .
C17 C20 2.773(4) no . .
S1 C9 3.491(3) no . 1_554
S1 C13 3.473(2) no . 1_554
S1 C14 3.309(2) no . 1_554
N1 C14 3.221(3) no . 3_556
C1 C14 3.537(3) no . 1_554
C8 C8 3.400(3) no . 3_556
C9 S1 3.491(3) no . 1_556
C13 S1 3.473(2) no . 1_556
C13 C20 3.567(3) no . 4_454
C14 S1 3.309(2) no . 1_556
C14 N1 3.221(3) no . 3_556
C14 C1 3.537(3) no . 1_556
C18 C19 3.484(3) no . 3_657
C18 C20 3.539(3) no . 3_657
C19 C18 3.484(3) no . 3_657
C20 C13 3.567(3) no . 4_555
C20 C18 3.539(3) no . 3_657
S1 H4 2.7110 no . .
N1 H8 2.6037 no . .
N2 H5 2.6168 no . .
N2 H7 2.6199 no . .
N2 H10 2.6321 no . .
N2 H14 2.6110 no . .
N2 H16 2.6049 no . .
N2 H20 2.6401 no . .
C2 H4 2.6696 no . .
C2 H8 2.6419 no . .
C3 H5 3.2772 no . .
C3 H7 3.2738 no . .
C4 H8 3.2599 no . .
C5 H7 3.2626 no . .
C5 H14 2.7956 no . .
C5 H16 3.4532 no . .
C6 H4 3.2607 no . .
C6 H8 3.2639 no . .
C6 H14 2.6477 no . .
C6 H16 2.6765 no . .
C7 H5 3.2639 no . .
C7 H14 3.5252 no . .
C7 H16 2.9294 no . .
C8 H4 3.2601 no . .
C9 H5 2.7507 no . .
C9 H11 3.2681 no . .
C9 H13 3.2710 no . .
C9 H20 2.7857 no . .
C10 H12 3.2729 no . .
C10 H14 3.2612 no . .
C10 H20 2.8702 no . .
C11 H13 3.2502 no . .
C12 H10 3.2695 no . .
C12 H14 3.2564 no . .
C13 H11 3.2493 no . .
C14 H5 2.8613 no . .
C14 H10 3.2631 no . .
C14 H12 3.2611 no . .
C15 H7 2.7187 no . .
C15 H10 2.6958 no . .
C15 H17 3.2676 no . .
C15 H19 3.2587 no . .
C16 H7 2.9525 no . .
C16 H10 3.5985 no . .
C16 H18 3.2615 no . .
C16 H20 3.2666 no . .
C17 H19 3.2504 no . .
C18 H16 3.2604 no . .
C18 H20 3.2585 no . .
C19 H17 3.2506 no . .
C20 H7 3.5204 no . .
C20 H10 2.8165 no . .
C20 H16 3.2650 no . .
C20 H18 3.2604 no . .
H4 H5 2.3192 no . .
H5 H14 2.7723 no . .
H7 H8 2.3119 no . .
H7 H16 2.9911 no . .
H10 H11 2.3327 no . .
H10 H20 2.7605 no . .
H11 H12 2.3424 no . .
H12 H13 2.3344 no . .
H13 H14 2.3237 no . .
H16 H17 2.3299 no . .
H17 H18 2.3405 no . .
H18 H19 2.3288 no . .
H19 H20 2.3290 no . .
S1 H13 3.5889 no . 4_554
S1 H14 3.5924 no . 1_554
S1 H17 3.1726 no . 1_454
S1 H18 2.9859 no . 1_454
S1 H20 2.9209 no . 1_554
N1 H7 3.4948 no . 3_556
N1 H14 2.7030 no . 3_556
N1 H17 2.9082 no . 3_656
N1 H18 3.4979 no . 1_454
C1 H14 3.3655 no . 1_554
C1 H17 2.9526 no . 1_454
C1 H18 3.3030 no . 1_454
C1 H18 3.5286 no . 3_656
C1 H20 3.3135 no . 1_554
C2 H7 3.5181 no . 3_556
C2 H18 3.1252 no . 1_454
C2 H20 3.5143 no . 1_554
C3 H7 3.5884 no . 3_556
C3 H12 3.0091 no . 4_554
C3 H13 3.4849 no . 4_554
C4 H10 3.0922 no . 4_454
C4 H12 3.0686 no . 4_554
C4 H13 2.9778 no . 4_554
C5 H10 2.9618 no . 4_454
C5 H12 3.1487 no . 4_554
C5 H13 3.4760 no . 4_554
C6 H12 3.1880 no . 4_554
C7 H8 3.5109 no . 3_556
C7 H12 3.1374 no . 4_554
C7 H18 3.4664 no . 3_657
C8 H8 3.4762 no . 3_556
C8 H11 3.3033 no . 2_546
C8 H12 3.0460 no . 4_554
C9 H19 3.5968 no . 4_454
C10 H8 3.5773 no . 2_556
C10 H13 3.4370 no . 4_555
C10 H14 3.1697 no . 4_555
C10 H19 3.3670 no . 4_454
C11 H8 3.1500 no . 2_556
C11 H13 3.4241 no . 4_555
C11 H14 3.3627 no . 4_555
C11 H16 3.1258 no . 4_455
C11 H19 3.0729 no . 4_454
C12 H16 2.9461 no . 4_455
C12 H19 2.9948 no . 4_454
C13 H10 3.4892 no . 4_454
C13 H17 3.5354 no . 1_455
C13 H19 3.2216 no . 4_454
C13 H20 3.1523 no . 4_454
C14 H10 3.0801 no . 4_454
C14 H19 3.5283 no . 4_454
C15 H4 3.3152 no . 4_555
C15 H5 3.1302 no . 4_555
C16 H4 2.9120 no . 4_555
C16 H5 3.0423 no . 4_555
C16 H11 3.5345 no . 4_554
C16 H12 3.4063 no . 4_554
C17 H4 3.4702 no . 4_555
C17 H5 2.9192 no . 4_555
C17 H13 3.5724 no . 1_655
C17 H19 3.4790 no . 3_657
C18 H5 2.8582 no . 4_555
C18 H7 3.1927 no . 3_657
C19 H5 2.9210 no . 4_555
C19 H7 3.3236 no . 3_657
C20 H5 3.0676 no . 4_555
C20 H18 3.4285 no . 3_657
H4 C15 3.3152 no . 4_454
H4 C16 2.9120 no . 4_454
H4 C17 3.4702 no . 4_454
H4 H10 3.0131 no . 4_454
H4 H12 3.5936 no . 4_554
H4 H13 2.8187 no . 4_554
H4 H16 2.8047 no . 4_454
H5 C15 3.1302 no . 4_454
H5 C16 3.0423 no . 4_454
H5 C17 2.9192 no . 4_454
H5 C18 2.8582 no . 4_454
H5 C19 2.9210 no . 4_454
H5 C20 3.0676 no . 4_454
H5 H10 2.8052 no . 4_454
H5 H16 3.5974 no . 4_454
H5 H17 3.4355 no . 4_454
H5 H18 3.3464 no . 4_454
H5 H19 3.4258 no . 4_454
H7 N1 3.4948 no . 3_556
H7 C2 3.5181 no . 3_556
H7 C3 3.5884 no . 3_556
H7 C18 3.1927 no . 3_657
H7 C19 3.3236 no . 3_657
H7 H18 2.5499 no . 3_657
H7 H19 2.8151 no . 3_657
H8 C7 3.5109 no . 3_556
H8 C8 3.4762 no . 3_556
H8 C10 3.5773 no . 2_546
H8 C11 3.1500 no . 2_546
H8 H10 3.2936 no . 2_546
H8 H11 2.4638 no . 2_546
H8 H12 3.5531 no . 4_554
H8 H14 3.0267 no . 3_556
H10 C4 3.0922 no . 4_555
H10 C5 2.9618 no . 4_555
H10 C13 3.4892 no . 4_555
H10 C14 3.0801 no . 4_555
H10 H4 3.0131 no . 4_555
H10 H5 2.8052 no . 4_555
H10 H8 3.2936 no . 2_556
H10 H13 3.2685 no . 4_555
H10 H14 2.5060 no . 4_555
H11 C8 3.3033 no . 2_556
H11 C16 3.5345 no . 4_455
H11 H8 2.4638 no . 2_556
H11 H13 3.2273 no . 4_555
H11 H14 2.8891 no . 4_555
H11 H16 2.8253 no . 4_455
H11 H17 3.0704 no . 4_455
H11 H19 3.4685 no . 4_454
H12 C3 3.0091 no . 4_455
H12 C4 3.0686 no . 4_455
H12 C5 3.1487 no . 4_455
H12 C6 3.1880 no . 4_455
H12 C7 3.1374 no . 4_455
H12 C8 3.0460 no . 4_455
H12 C16 3.4063 no . 4_455
H12 H4 3.5936 no . 4_455
H12 H8 3.5531 no . 4_455
H12 H16 2.4930 no . 4_455
H12 H19 3.3463 no . 4_454
H13 S1 3.5889 no . 4_455
H13 C3 3.4849 no . 4_455
H13 C4 2.9778 no . 4_455
H13 C5 3.4760 no . 4_455
H13 C10 3.4370 no . 4_454
H13 C11 3.4241 no . 4_454
H13 C17 3.5724 no . 1_455
H13 H4 2.8187 no . 4_455
H13 H10 3.2685 no . 4_454
H13 H11 3.2273 no . 4_454
H13 H17 3.0993 no . 1_455
H13 H20 2.9823 no . 4_454
H14 S1 3.5924 no . 1_556
H14 N1 2.7030 no . 3_556
H14 C1 3.3655 no . 1_556
H14 C10 3.1697 no . 4_454
H14 C11 3.3627 no . 4_454
H14 H8 3.0267 no . 3_556
H14 H10 2.5060 no . 4_454
H14 H11 2.8891 no . 4_454
H14 H17 3.4741 no . 1_455
H16 C11 3.1258 no . 4_554
H16 C12 2.9461 no . 4_554
H16 H4 2.8047 no . 4_555
H16 H5 3.5974 no . 4_555
H16 H11 2.8253 no . 4_554
H16 H12 2.4930 no . 4_554
H17 S1 3.1726 no . 1_656
H17 N1 2.9082 no . 3_656
H17 C1 2.9526 no . 1_656
H17 C13 3.5354 no . 1_655
H17 H5 3.4355 no . 4_555
H17 H11 3.0704 no . 4_554
H17 H13 3.0993 no . 1_655
H17 H14 3.4741 no . 1_655
H18 S1 2.9859 no . 1_656
H18 N1 3.4979 no . 1_656
H18 C1 3.3030 no . 1_656
H18 C1 3.5286 no . 3_656
H18 C2 3.1252 no . 1_656
H18 C7 3.4664 no . 3_657
H18 C20 3.4285 no . 3_657
H18 H5 3.3464 no . 4_555
H18 H7 2.5499 no . 3_657
H18 H20 3.5676 no . 3_657
H19 C9 3.5968 no . 4_555
H19 C10 3.3670 no . 4_555
H19 C11 3.0729 no . 4_555
H19 C12 2.9948 no . 4_555
H19 C13 3.2216 no . 4_555
H19 C14 3.5283 no . 4_555
H19 C17 3.4790 no . 3_657
H19 H5 3.4258 no . 4_555
H19 H7 2.8151 no . 3_657
H19 H11 3.4685 no . 4_555
H19 H12 3.3463 no . 4_555
H20 S1 2.9209 no . 1_556
H20 C1 3.3135 no . 1_556
H20 C2 3.5143 no . 1_556
H20 C13 3.1523 no . 4_555
H20 H13 2.9823 no . 4_555
H20 H18 3.5676 no . 3_657

#==============================================================================

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# 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_ishi-i1701a
_database_code_depnum_ccdc_archive 'CCDC 1870120'
loop_
_audit_author_name
_audit_author_address
'Tsutomu Ishi-i'
;National Institute of Technology, Kurume College
Japan
;
_audit_update_record             
;
2018-09-27 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C31 H23 N3 O S'
_chemical_formula_moiety         'C31 H23 N3 O S'
_chemical_formula_weight         485.60
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.7257(6)
_cell_length_b                   13.5406(10)
_cell_length_c                   19.916(2)
_cell_angle_alpha                97.060(11)
_cell_angle_beta                 101.514(10)
_cell_angle_gamma                110.082(10)
_cell_volume                     2360.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8701
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.88
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016.00
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_T_max  0.997

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

_diffrn_ambient_temperature      123
_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 14.222
_diffrn_reflns_number            31195
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.164
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10707
_reflns_number_gt                8871
_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          0.0902
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.1647
_refine_ls_wR_factor_gt          0.1541
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10707
_refine_ls_number_parameters     651
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0592P)²+1.0314P] 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          0.000
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.70
_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)
;
O O 0.0106 0.0060
;
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 1.01970(7) 0.91132(5) 0.57388(3) 0.02595(16) Uani 1 1 d . . . . .
S2 S 0.58971(9) 0.94111(5) 0.58051(3) 0.03520(18) Uani 1 1 d . . . . .
O1 O 1.3324(2) 0.53911(13) 0.79772(9) 0.0282(4) Uani 1 1 d . . . . .
O2 O 0.82450(19) 0.53632(13) 0.79932(8) 0.0270(4) Uani 1 1 d . . . . .
N1 N 1.0224(2) 0.88745(15) 0.49275(10) 0.0243(4) Uani 1 1 d . . . . .
N2 N 1.0886(2) 0.82820(16) 0.60436(10) 0.0247(4) Uani 1 1 d . . . . .
N3 N 0.9334(2) 0.87794(15) 0.16050(10) 0.0238(4) Uani 1 1 d . . . . .
N4 N 0.5639(2) 0.90477(16) 0.49725(10) 0.0284(5) Uani 1 1 d . . . . .
N5 N 0.6303(2) 0.84518(16) 0.60866(10) 0.0279(5) Uani 1 1 d . . . . .
N6 N 0.4302(2) 0.86604(15) 0.15616(10) 0.0235(4) Uani 1 1 d . . . . .
C1 C 1.0801(3) 0.81002(18) 0.48591(12) 0.0218(5) Uani 1 1 d . . . . .
C2 C 1.1197(3) 0.77664(18) 0.55022(12) 0.0223(5) Uani 1 1 d . . . . .
C3 C 1.1834(3) 0.69530(18) 0.55401(12) 0.0232(5) Uani 1 1 d . . . . .
C4 C 1.2095(3) 0.65675(19) 0.49249(12) 0.0247(5) Uani 1 1 d . . . . .
H4 H 1.2567 0.6058 0.4928 0.030 Uiso 1 1 calc R U . . .
C5 C 1.1698(3) 0.68906(19) 0.42884(12) 0.0237(5) Uani 1 1 d . . . . .
H5 H 1.1906 0.6579 0.3885 0.028 Uiso 1 1 calc R U . . .
C6 C 1.1028(3) 0.76306(18) 0.42210(12) 0.0217(5) Uani 1 1 d . . . . .
C7 C 1.2153(3) 0.65311(19) 0.61773(12) 0.0221(5) Uani 1 1 d . . . . .
C8 C 1.2759(3) 0.71972(19) 0.68496(12) 0.0249(5) Uani 1 1 d . . . . .
H8 H 1.2926 0.7939 0.6902 0.030 Uiso 1 1 calc R U . . .
C9 C 1.3117(3) 0.67906(19) 0.74356(12) 0.0240(5) Uani 1 1 d . . . . .
H9 H 1.3525 0.7253 0.7886 0.029 Uiso 1 1 calc R U . . .
C10 C 1.2879(3) 0.57023(19) 0.73665(12) 0.0218(5) Uani 1 1 d . . . . .
C11 C 1.2222(3) 0.50158(19) 0.67116(12) 0.0247(5) Uani 1 1 d . . . . .
H11 H 1.2016 0.4268 0.6664 0.030 Uiso 1 1 calc R U . . .
C12 C 1.1872(3) 0.54377(18) 0.61285(12) 0.0234(5) Uani 1 1 d . . . . .
H12 H 1.1427 0.4967 0.5682 0.028 Uiso 1 1 calc R U . . .
C13 C 1.3307(4) 0.4326(2) 0.79157(14) 0.0362(6) Uani 1 1 d . . . . .
H13A H 1.3889 0.4212 0.7586 0.043 Uiso 1 1 calc R U . . .
H13B H 1.2258 0.3807 0.7744 0.043 Uiso 1 1 calc R U . . .
H13C H 1.3762 0.4227 0.8375 0.043 Uiso 1 1 calc R U . . .
C14 C 1.0561(3) 0.79093(18) 0.35427(12) 0.0212(5) Uani 1 1 d . . . . .
C15 C 0.9299(3) 0.81977(18) 0.33755(12) 0.0219(5) Uani 1 1 d . . . . .
H15 H 0.8728 0.8222 0.3708 0.026 Uiso 1 1 calc R U . . .
C16 C 0.8874(3) 0.84483(19) 0.27314(12) 0.0239(5) Uani 1 1 d . . . . .
H16 H 0.8012 0.8638 0.2627 0.029 Uiso 1 1 calc R U . . .
C17 C 0.9700(3) 0.84250(18) 0.22324(12) 0.0219(5) Uani 1 1 d . . . . .
C18 C 1.0921(3) 0.80978(18) 0.23858(12) 0.0220(5) Uani 1 1 d . . . . .
H18 H 1.1464 0.8042 0.2045 0.026 Uiso 1 1 calc R U . . .
C19 C 1.1344(3) 0.78547(18) 0.30287(12) 0.0233(5) Uani 1 1 d . . . . .
H19 H 1.2189 0.7645 0.3126 0.028 Uiso 1 1 calc R U . . .
C20 C 0.9157(3) 0.97867(18) 0.16615(12) 0.0232(5) Uani 1 1 d . . . . .
C21 C 0.8158(3) 0.99837(19) 0.11414(13) 0.0255(5) Uani 1 1 d . . . . .
H21 H 0.7560 0.9432 0.0741 0.031 Uiso 1 1 calc R U . . .
C22 C 0.8026(3) 1.0976(2) 0.12010(14) 0.0306(6) Uani 1 1 d . . . . .
H22 H 0.7365 1.1108 0.0834 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8853(3) 1.1775(2) 0.17942(14) 0.0315(6) Uani 1 1 d . . . . .
H23 H 0.8755 1.2453 0.1838 0.038 Uiso 1 1 calc R U . . .
C24 C 0.9822(3) 1.15778(19) 0.23210(14) 0.0305(6) Uani 1 1 d . . . . .
H24 H 1.0376 1.2119 0.2732 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9994(3) 1.05984(19) 0.22566(13) 0.0263(5) Uani 1 1 d . . . . .
H25 H 1.0683 1.0479 0.2617 0.032 Uiso 1 1 calc R U . . .
C26 C 0.9253(3) 0.81775(19) 0.09521(12) 0.0229(5) Uani 1 1 d . . . . .
C27 C 0.8785(3) 0.70590(19) 0.08430(13) 0.0264(5) Uani 1 1 d . . . . .
H27 H 0.8592 0.6707 0.1218 0.032 Uiso 1 1 calc R U . . .
C28 C 0.8601(3) 0.6459(2) 0.01894(14) 0.0315(6) Uani 1 1 d . . . . .
H28 H 0.8304 0.5701 0.0124 0.038 Uiso 1 1 calc R U . . .
C29 C 0.8846(3) 0.6959(2) -0.03678(13) 0.0305(6) Uani 1 1 d . . . . .
H29 H 0.8663 0.6545 -0.0821 0.037 Uiso 1 1 calc R U . . .
C30 C 0.9362(3) 0.8071(2) -0.02543(13) 0.0303(6) Uani 1 1 d . . . . .
H30 H 0.9553 0.8421 -0.0630 0.036 Uiso 1 1 calc R U . . .
C31 C 0.9601(3) 0.8678(2) 0.04019(13) 0.0275(5) Uani 1 1 d . . . . .
H31 H 1.0005 0.9440 0.0478 0.033 Uiso 1 1 calc R U . . .
C32 C 0.5866(3) 0.81176(18) 0.48737(12) 0.0220(5) Uani 1 1 d . . . . .
C33 C 0.6235(3) 0.77642(18) 0.55164(12) 0.0232(5) Uani 1 1 d . . . . .
C34 C 0.6514(3) 0.67905(18) 0.55202(12) 0.0216(5) Uani 1 1 d . . . . .
C35 C 0.6359(3) 0.62185(19) 0.48692(12) 0.0254(5) Uani 1 1 d . . . . .
H35 H 0.6510 0.5559 0.4843 0.031 Uiso 1 1 calc R U . . .
C36 C 0.5989(3) 0.65603(19) 0.42383(12) 0.0248(5) Uani 1 1 d . . . . .
H36 H 0.5900 0.6117 0.3811 0.030 Uiso 1 1 calc R U . . .
C37 C 0.5749(2) 0.75025(18) 0.42098(12) 0.0216(5) Uani 1 1 d . . . . .
C38 C 0.6973(3) 0.64242(18) 0.61671(12) 0.0214(5) Uani 1 1 d . . . . .
C39 C 0.6297(3) 0.64694(19) 0.67252(12) 0.0249(5) Uani 1 1 d . . . . .
H39 H 0.5525 0.6754 0.6694 0.030 Uiso 1 1 calc R U . . .
C40 C 0.6741(3) 0.61033(19) 0.73218(13) 0.0252(5) Uani 1 1 d . . . . .
H40 H 0.6263 0.6132 0.7692 0.030 Uiso 1 1 calc R U . . .
C41 C 0.7885(3) 0.56946(18) 0.73801(12) 0.0228(5) Uani 1 1 d . . . . .
C42 C 0.8574(3) 0.56432(18) 0.68373(12) 0.0225(5) Uani 1 1 d . . . . .
H42 H 0.9356 0.5368 0.6874 0.027 Uiso 1 1 calc R U . . .
C43 C 0.8108(3) 0.59994(18) 0.62385(12) 0.0227(5) Uani 1 1 d . . . . .
H43 H 0.8574 0.5953 0.5866 0.027 Uiso 1 1 calc R U . . .
C44 C 0.9415(3) 0.4941(2) 0.80777(13) 0.0308(6) Uani 1 1 d . . . . .
H44A H 1.0363 0.5491 0.8054 0.037 Uiso 1 1 calc R U . . .
H44B H 0.9127 0.4310 0.7703 0.037 Uiso 1 1 calc R U . . .
H44C H 0.9558 0.4734 0.8533 0.037 Uiso 1 1 calc R U . . .
C45 C 0.5387(3) 0.78369(18) 0.35401(12) 0.0214(5) Uani 1 1 d . . . . .
C46 C 0.5888(3) 0.89095(19) 0.34686(12) 0.0226(5) Uani 1 1 d . . . . .
H46 H 0.6459 0.9461 0.3872 0.027 Uiso 1 1 calc R U . . .
C47 C 0.5572(3) 0.91911(19) 0.28235(12) 0.0225(5) Uani 1 1 d . . . . .
H47 H 0.5961 0.9925 0.2791 0.027 Uiso 1 1 calc R U . . .
C48 C 0.4688(3) 0.84033(18) 0.22207(12) 0.0211(5) Uani 1 1 d . . . . .
C49 C 0.4184(3) 0.73257(18) 0.22836(12) 0.0225(5) Uani 1 1 d . . . . .
H49 H 0.3593 0.6776 0.1881 0.027 Uiso 1 1 calc R U . . .
C50 C 0.4538(3) 0.70541(18) 0.29254(12) 0.0216(5) Uani 1 1 d . . . . .
H50 H 0.4197 0.6317 0.2952 0.026 Uiso 1 1 calc R U . . .
C51 C 0.4081(3) 0.96305(18) 0.14811(12) 0.0225(5) Uani 1 1 d . . . . .
C52 C 0.4315(3) 1.0043(2) 0.08840(13) 0.0278(5) Uani 1 1 d . . . . .
H52 H 0.4630 0.9679 0.0543 0.033 Uiso 1 1 calc R U . . .
C53 C 0.4090(3) 1.0980(2) 0.07858(14) 0.0333(6) Uani 1 1 d . . . . .
H53 H 0.4252 1.1250 0.0378 0.040 Uiso 1 1 calc R U . . .
C54 C 0.3633(3) 1.1524(2) 0.12755(14) 0.0332(6) Uani 1 1 d . . . . .
H54 H 0.3485 1.2166 0.1208 0.040 Uiso 1 1 calc R U . . .
C55 C 0.3395(3) 1.1119(2) 0.18652(14) 0.0314(6) Uani 1 1 d . . . . .
H55 H 0.3078 1.1487 0.2203 0.038 Uiso 1 1 calc R U . . .
C56 C 0.3611(3) 1.01825(19) 0.19696(13) 0.0271(5) Uani 1 1 d . . . . .
H56 H 0.3438 0.9915 0.2377 0.032 Uiso 1 1 calc R U . . .
C57 C 0.4046(3) 0.78866(18) 0.09400(12) 0.0227(5) Uani 1 1 d . . . . .
C58 C 0.5157(3) 0.74922(19) 0.08532(12) 0.0249(5) Uani 1 1 d . . . . .
H58 H 0.6073 0.7714 0.1211 0.030 Uiso 1 1 calc R U . . .
C59 C 0.4925(3) 0.6771(2) 0.02409(13) 0.0295(6) Uani 1 1 d . . . . .
H59 H 0.5677 0.6493 0.0183 0.035 Uiso 1 1 calc R U . . .
C60 C 0.3596(3) 0.6458(2) -0.02846(13) 0.0305(6) Uani 1 1 d . . . . .
H60 H 0.3448 0.5982 -0.0708 0.037 Uiso 1 1 calc R U . . .
C61 C 0.2485(3) 0.6842(2) -0.01899(13) 0.0310(6) Uani 1 1 d . . . . .
H61 H 0.1567 0.6619 -0.0547 0.037 Uiso 1 1 calc R U . . .
C62 C 0.2702(3) 0.7549(2) 0.04210(13) 0.0279(5) Uani 1 1 d . . . . .
H62 H 0.1930 0.7803 0.0485 0.034 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# 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 N2 1.615(2) . ?
S1 N1 1.616(2) . ?
S2 N5 1.612(2) . ?
S2 N4 1.614(2) . ?
O1 C10 1.373(3) . ?
O1 C13 1.426(3) . ?
O2 C41 1.374(3) . ?
O2 C44 1.430(3) . ?
N1 C1 1.353(3) . ?
N2 C2 1.353(3) . ?
N3 C17 1.416(3) . ?
N3 C26 1.420(3) . ?
N3 C20 1.426(3) . ?
N4 C32 1.349(3) . ?
N5 C33 1.352(3) . ?
N6 C48 1.411(3) . ?
N6 C51 1.425(3) . ?
N6 C57 1.439(3) . ?
C1 C2 1.434(3) . ?
C1 C6 1.441(3) . ?
C2 C3 1.440(3) . ?
C3 C4 1.377(3) . ?
C3 C7 1.475(3) . ?
C4 C5 1.416(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(3) . ?
C5 H5 0.9500 . ?
C6 C14 1.474(3) . ?
C7 C12 1.397(3) . ?
C7 C8 1.406(3) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.402(3) . ?
C14 C15 1.403(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 C25 1.398(3) . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.396(3) . ?
C26 C27 1.398(3) . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.435(3) . ?
C32 C33 1.443(3) . ?
C33 C34 1.435(3) . ?
C34 C35 1.378(3) . ?
C34 C38 1.478(3) . ?
C35 C36 1.414(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(3) . ?
C36 H36 0.9500 . ?
C37 C45 1.476(3) . ?
C38 C43 1.401(3) . ?
C38 C39 1.405(3) . ?
C39 C40 1.390(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(3) . ?
C42 C43 1.391(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.400(3) . ?
C45 C50 1.407(3) . ?
C46 C47 1.391(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(3) . ?
C49 C50 1.383(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.395(3) . ?
C51 C52 1.401(3) . ?
C52 C53 1.389(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.386(3) . ?
C57 C58 1.389(3) . ?
C58 C59 1.392(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.385(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.385(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 S1 N1 101.07(10) . . ?
N5 S2 N4 101.23(10) . . ?
C10 O1 C13 116.94(19) . . ?
C41 O2 C44 117.62(19) . . ?
C1 N1 S1 106.30(16) . . ?
C2 N2 S1 106.52(16) . . ?
C17 N3 C26 120.29(19) . . ?
C17 N3 C20 117.69(18) . . ?
C26 N3 C20 121.88(19) . . ?
C32 N4 S2 106.39(16) . . ?
C33 N5 S2 106.61(16) . . ?
C48 N6 C51 122.97(19) . . ?
C48 N6 C57 118.68(18) . . ?
C51 N6 C57 118.28(18) . . ?
N1 C1 C2 113.2(2) . . ?
N1 C1 C6 125.7(2) . . ?
C2 C1 C6 121.1(2) . . ?
N2 C2 C1 112.9(2) . . ?
N2 C2 C3 125.3(2) . . ?
C1 C2 C3 121.8(2) . . ?
C4 C3 C2 114.9(2) . . ?
C4 C3 C7 121.6(2) . . ?
C2 C3 C7 123.5(2) . . ?
C3 C4 C5 123.4(2) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 H4 118.3 . . ?
C6 C5 C4 123.6(2) . . ?
C6 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C5 C6 C1 115.1(2) . . ?
C5 C6 C14 122.2(2) . . ?
C1 C6 C14 122.7(2) . . ?
C12 C7 C8 117.4(2) . . ?
C12 C7 C3 120.3(2) . . ?
C8 C7 C3 122.3(2) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
O1 C10 C11 124.7(2) . . ?
O1 C10 C9 115.3(2) . . ?
C11 C10 C9 120.0(2) . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C7 122.2(2) . . ?
C11 C12 H12 118.9 . . ?
C7 C12 H12 118.9 . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 117.6(2) . . ?
C19 C14 C6 120.4(2) . . ?
C15 C14 C6 122.0(2) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.7(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 N3 121.6(2) . . ?
C16 C17 N3 119.8(2) . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 121.7(2) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
C21 C20 C25 118.7(2) . . ?
C21 C20 N3 121.7(2) . . ?
C25 C20 N3 119.6(2) . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.4(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.7(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 120.1(2) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C31 C26 C27 118.5(2) . . ?
C31 C26 N3 121.3(2) . . ?
C27 C26 N3 120.2(2) . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C26 120.5(2) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
N4 C32 C37 125.6(2) . . ?
N4 C32 C33 113.2(2) . . ?
C37 C32 C33 121.2(2) . . ?
N5 C33 C34 125.8(2) . . ?
N5 C33 C32 112.6(2) . . ?
C34 C33 C32 121.5(2) . . ?
C35 C34 C33 115.0(2) . . ?
C35 C34 C38 121.5(2) . . ?
C33 C34 C38 123.5(2) . . ?
C34 C35 C36 123.5(2) . . ?
C34 C35 H35 118.2 . . ?
C36 C35 H35 118.2 . . ?
C37 C36 C35 123.6(2) . . ?
C37 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C36 C37 C32 115.1(2) . . ?
C36 C37 C45 121.8(2) . . ?
C32 C37 C45 123.1(2) . . ?
C43 C38 C39 117.4(2) . . ?
C43 C38 C34 120.2(2) . . ?
C39 C38 C34 122.5(2) . . ?
C40 C39 C38 120.9(2) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 120.3(2) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
O2 C41 C42 124.5(2) . . ?
O2 C41 C40 115.6(2) . . ?
C42 C41 C40 119.9(2) . . ?
C41 C42 C43 119.3(2) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C38 122.1(2) . . ?
C42 C43 H43 118.9 . . ?
C38 C43 H43 118.9 . . ?
O2 C44 H44A 109.5 . . ?
O2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 116.6(2) . . ?
C46 C45 C37 123.5(2) . . ?
C50 C45 C37 119.8(2) . . ?
C47 C46 C45 121.9(2) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C48 120.7(2) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C49 118.0(2) . . ?
C47 C48 N6 122.3(2) . . ?
C49 C48 N6 119.7(2) . . ?
C50 C49 C48 120.7(2) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C49 C50 C45 122.0(2) . . ?
C49 C50 H50 119.0 . . ?
C45 C50 H50 119.0 . . ?
C56 C51 C52 118.2(2) . . ?
C56 C51 N6 122.6(2) . . ?
C52 C51 N6 119.2(2) . . ?
C53 C52 C51 120.6(2) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 120.7(2) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 119.0(2) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C54 C55 C56 120.9(2) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 120.5(2) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
C62 C57 C58 119.9(2) . . ?
C62 C57 N6 120.0(2) . . ?
C58 C57 N6 120.1(2) . . ?
C57 C58 C59 119.9(2) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C60 C59 C58 120.0(2) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 119.7(2) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C62 C61 C60 120.5(2) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C57 120.0(2) . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?

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 -0.05(18) . . . . ?
N1 S1 N2 C2 0.66(18) . . . . ?
N5 S2 N4 C32 0.14(19) . . . . ?
N4 S2 N5 C33 -0.76(19) . . . . ?
S1 N1 C1 C2 -0.6(2) . . . . ?
S1 N1 C1 C6 179.69(19) . . . . ?
S1 N2 C2 C1 -1.0(2) . . . . ?
S1 N2 C2 C3 179.84(19) . . . . ?
N1 C1 C2 N2 1.1(3) . . . . ?
C6 C1 C2 N2 -179.1(2) . . . . ?
N1 C1 C2 C3 -179.8(2) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
N2 C2 C3 C4 -178.0(2) . . . . ?
C1 C2 C3 C4 3.0(3) . . . . ?
N2 C2 C3 C7 3.6(4) . . . . ?
C1 C2 C3 C7 -175.4(2) . . . . ?
C2 C3 C4 C5 -3.4(3) . . . . ?
C7 C3 C4 C5 175.0(2) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C1 2.3(3) . . . . ?
C4 C5 C6 C14 -176.9(2) . . . . ?
N1 C1 C6 C5 177.1(2) . . . . ?
C2 C1 C6 C5 -2.6(3) . . . . ?
N1 C1 C6 C14 -3.7(4) . . . . ?
C2 C1 C6 C14 176.6(2) . . . . ?
C4 C3 C7 C12 -37.5(3) . . . . ?
C2 C3 C7 C12 140.8(2) . . . . ?
C4 C3 C7 C8 141.7(2) . . . . ?
C2 C3 C7 C8 -40.0(3) . . . . ?
C12 C7 C8 C9 2.4(3) . . . . ?
C3 C7 C8 C9 -176.8(2) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C13 O1 C10 C11 9.4(3) . . . . ?
C13 O1 C10 C9 -171.1(2) . . . . ?
C8 C9 C10 O1 177.7(2) . . . . ?
C8 C9 C10 C11 -2.7(3) . . . . ?
O1 C10 C11 C12 -177.7(2) . . . . ?
C9 C10 C11 C12 2.8(3) . . . . ?
C10 C11 C12 C7 -0.2(4) . . . . ?
C8 C7 C12 C11 -2.4(3) . . . . ?
C3 C7 C12 C11 176.9(2) . . . . ?
C5 C6 C14 C19 -29.8(3) . . . . ?
C1 C6 C14 C19 151.0(2) . . . . ?
C5 C6 C14 C15 147.8(2) . . . . ?
C1 C6 C14 C15 -31.4(3) . . . . ?
C19 C14 C15 C16 -1.8(3) . . . . ?
C6 C14 C15 C16 -179.5(2) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 2.8(3) . . . . ?
C15 C16 C17 N3 -174.1(2) . . . . ?
C26 N3 C17 C18 47.4(3) . . . . ?
C20 N3 C17 C18 -128.4(2) . . . . ?
C26 N3 C17 C16 -135.8(2) . . . . ?
C20 N3 C17 C16 48.4(3) . . . . ?
C16 C17 C18 C19 -3.1(3) . . . . ?
N3 C17 C18 C19 173.8(2) . . . . ?
C17 C18 C19 C14 1.0(4) . . . . ?
C15 C14 C19 C18 1.4(3) . . . . ?
C6 C14 C19 C18 179.2(2) . . . . ?
C17 N3 C20 C21 -148.7(2) . . . . ?
C26 N3 C20 C21 35.6(3) . . . . ?
C17 N3 C20 C25 30.7(3) . . . . ?
C26 N3 C20 C25 -145.0(2) . . . . ?
C25 C20 C21 C22 1.9(4) . . . . ?
N3 C20 C21 C22 -178.8(2) . . . . ?
C20 C21 C22 C23 -2.2(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C25 1.2(4) . . . . ?
C23 C24 C25 C20 -1.6(4) . . . . ?
C21 C20 C25 C24 0.0(3) . . . . ?
N3 C20 C25 C24 -179.4(2) . . . . ?
C17 N3 C26 C31 -149.6(2) . . . . ?
C20 N3 C26 C31 26.0(3) . . . . ?
C17 N3 C26 C27 31.8(3) . . . . ?
C20 N3 C26 C27 -152.6(2) . . . . ?
C31 C26 C27 C28 -3.2(4) . . . . ?
N3 C26 C27 C28 175.4(2) . . . . ?
C26 C27 C28 C29 -1.4(4) . . . . ?
C27 C28 C29 C30 3.7(4) . . . . ?
C28 C29 C30 C31 -1.3(4) . . . . ?
C29 C30 C31 C26 -3.3(4) . . . . ?
C27 C26 C31 C30 5.5(4) . . . . ?
N3 C26 C31 C30 -173.1(2) . . . . ?
S2 N4 C32 C37 179.7(2) . . . . ?
S2 N4 C32 C33 0.5(3) . . . . ?
S2 N5 C33 C34 -179.9(2) . . . . ?
S2 N5 C33 C32 1.1(3) . . . . ?
N4 C32 C33 N5 -1.1(3) . . . . ?
C37 C32 C33 N5 179.6(2) . . . . ?
N4 C32 C33 C34 179.9(2) . . . . ?
C37 C32 C33 C34 0.6(3) . . . . ?
N5 C33 C34 C35 179.4(2) . . . . ?
C32 C33 C34 C35 -1.8(3) . . . . ?
N5 C33 C34 C38 -2.1(4) . . . . ?
C32 C33 C34 C38 176.7(2) . . . . ?
C33 C34 C35 C36 1.4(3) . . . . ?
C38 C34 C35 C36 -177.1(2) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C35 C36 C37 C32 -1.5(3) . . . . ?
C35 C36 C37 C45 179.0(2) . . . . ?
N4 C32 C37 C36 -178.2(2) . . . . ?
C33 C32 C37 C36 1.0(3) . . . . ?
N4 C32 C37 C45 1.3(4) . . . . ?
C33 C32 C37 C45 -179.5(2) . . . . ?
C35 C34 C38 C43 40.9(3) . . . . ?
C33 C34 C38 C43 -137.5(2) . . . . ?
C35 C34 C38 C39 -138.3(2) . . . . ?
C33 C34 C38 C39 43.3(3) . . . . ?
C43 C38 C39 C40 -0.1(3) . . . . ?
C34 C38 C39 C40 179.1(2) . . . . ?
C38 C39 C40 C41 0.8(4) . . . . ?
C44 O2 C41 C42 0.3(3) . . . . ?
C44 O2 C41 C40 -179.8(2) . . . . ?
C39 C40 C41 O2 179.5(2) . . . . ?
C39 C40 C41 C42 -0.6(4) . . . . ?
O2 C41 C42 C43 179.7(2) . . . . ?
C40 C41 C42 C43 -0.2(3) . . . . ?
C41 C42 C43 C38 0.8(3) . . . . ?
C39 C38 C43 C42 -0.7(3) . . . . ?
C34 C38 C43 C42 -179.9(2) . . . . ?
C36 C37 C45 C46 -145.0(2) . . . . ?
C32 C37 C45 C46 35.5(3) . . . . ?
C36 C37 C45 C50 32.8(3) . . . . ?
C32 C37 C45 C50 -146.7(2) . . . . ?
C50 C45 C46 C47 -0.4(3) . . . . ?
C37 C45 C46 C47 177.5(2) . . . . ?
C45 C46 C47 C48 2.3(3) . . . . ?
C46 C47 C48 C49 -2.4(3) . . . . ?
C46 C47 C48 N6 177.9(2) . . . . ?
C51 N6 C48 C47 -31.9(3) . . . . ?
C57 N6 C48 C47 151.3(2) . . . . ?
C51 N6 C48 C49 148.4(2) . . . . ?
C57 N6 C48 C49 -28.4(3) . . . . ?
C47 C48 C49 C50 0.8(3) . . . . ?
N6 C48 C49 C50 -179.5(2) . . . . ?
C48 C49 C50 C45 1.1(3) . . . . ?
C46 C45 C50 C49 -1.3(3) . . . . ?
C37 C45 C50 C49 -179.3(2) . . . . ?
C48 N6 C51 C56 -27.1(3) . . . . ?
C57 N6 C51 C56 149.8(2) . . . . ?
C48 N6 C51 C52 154.1(2) . . . . ?
C57 N6 C51 C52 -29.1(3) . . . . ?
C56 C51 C52 C53 0.3(4) . . . . ?
N6 C51 C52 C53 179.2(2) . . . . ?
C51 C52 C53 C54 0.1(4) . . . . ?
C52 C53 C54 C55 -0.3(4) . . . . ?
C53 C54 C55 C56 0.2(4) . . . . ?
C54 C55 C56 C51 0.2(4) . . . . ?
C52 C51 C56 C55 -0.5(4) . . . . ?
N6 C51 C56 C55 -179.3(2) . . . . ?
C48 N6 C57 C62 125.7(2) . . . . ?
C51 N6 C57 C62 -51.3(3) . . . . ?
C48 N6 C57 C58 -55.5(3) . . . . ?
C51 N6 C57 C58 127.5(2) . . . . ?
C62 C57 C58 C59 0.9(4) . . . . ?
N6 C57 C58 C59 -177.9(2) . . . . ?
C57 C58 C59 C60 0.8(4) . . . . ?
C58 C59 C60 C61 -1.8(4) . . . . ?
C59 C60 C61 C62 1.0(4) . . . . ?
C60 C61 C62 C57 0.7(4) . . . . ?
C58 C57 C62 C61 -1.7(4) . . . . ?
N6 C57 C62 C61 177.1(2) . . . . ?

#==============================================================================

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


####################################################################### 
# 
# 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_ishi-i1601a
_database_code_depnum_ccdc_archive 'CCDC 1869687'
loop_
_audit_author_name
_audit_author_address
'Tsutomu Ishi-i'
;National Institute of Technology, Kurume College
Japan
;
_audit_update_record             
;
2018-09-25 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C44 H32 N4'
_chemical_formula_moiety         'C44 H32 N4'
_chemical_formula_weight         616.76
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.5572(2)
_cell_length_b                   7.54937(16)
_cell_length_c                   40.8382(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.708(7)
_cell_angle_gamma                90.0000
_cell_volume                     3253.37(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21544
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      68.19
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296.00
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.966

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            35569
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_theta_max         68.225
_diffrn_reflns_theta_min         4.296
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       49
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             5856
_reflns_number_gt                4283
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0930
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5856
_refine_ls_number_parameters     433
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0239P)²+1.7342P] 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          0.000
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.21
_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 0.0181 0.0091
;
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 0.0311 0.0180
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.76251(18) 0.7303(2) 0.05160(4) 0.0326(5) Uani 1 4 d . . .
N2 N 0.86094(17) 0.8859(2) -0.00498(4) 0.0313(5) Uani 1 4 d . . .
N3 N 0.57221(18) 0.0828(2) 0.13631(4) 0.0339(5) Uani 1 4 d . . .
N4 N 0.93051(19) 0.9101(2) -0.16177(4) 0.0345(5) Uani 1 4 d . . .
C1 C 0.7182(2) 0.4604(3) 0.02193(5) 0.0282(5) Uani 1 4 d . . .
C2 C 0.7125(2) 0.3765(3) -0.00809(5) 0.0315(6) Uani 1 4 d . . .
C3 C 0.7527(2) 0.4592(3) -0.03673(5) 0.0314(6) Uani 1 4 d . . .
C4 C 0.8024(2) 0.6277(3) -0.03689(5) 0.0251(5) Uani 1 4 d . . .
C5 C 0.8096(2) 0.7197(3) -0.00621(5) 0.0260(5) Uani 1 4 d . . .
C6 C 0.7646(2) 0.6377(3) 0.02267(5) 0.0268(5) Uani 1 4 d . . .
C7 C 0.8083(2) 0.8912(3) 0.05128(5) 0.0336(6) Uani 1 4 d . . .
C8 C 0.8611(2) 0.9678(3) 0.02335(5) 0.0314(6) Uani 1 4 d . . .
C9 C 0.6778(2) 0.3670(3) 0.05189(5) 0.0273(5) Uani 1 4 d . . .
C10 C 0.7538(2) 0.3677(3) 0.08054(5) 0.0286(5) Uani 1 4 d . . .
C11 C 0.7195(2) 0.2728(3) 0.10786(5) 0.0290(5) Uani 1 4 d . . .
C12 C 0.6062(2) 0.1786(3) 0.10791(5) 0.0286(5) Uani 1 4 d . . .
C13 C 0.5289(2) 0.1796(3) 0.07982(5) 0.0313(5) Uani 1 4 d . . .
C14 C 0.5649(2) 0.2709(3) 0.05217(5) 0.0298(5) Uani 1 4 d . . .
C15 C 0.5978(2) 0.1559(3) 0.16805(5) 0.0304(5) Uani 1 4 d . . .
C16 C 0.5777(2) 0.3340(3) 0.17384(5) 0.0326(6) Uani 1 4 d . . .
C17 C 0.5975(2) 0.4026(3) 0.20505(5) 0.0397(6) Uani 1 4 d . . .
C18 C 0.6346(2) 0.2938(3) 0.23064(6) 0.0401(6) Uani 1 4 d . . .
C19 C 0.6567(2) 0.1171(3) 0.22482(5) 0.0379(6) Uani 1 4 d . . .
C20 C 0.6405(2) 0.0476(3) 0.19357(5) 0.0347(6) Uani 1 4 d . . .
C21 C 0.5027(2) -0.0775(3) 0.13346(5) 0.0283(5) Uani 1 4 d . . .
C22 C 0.4092(2) -0.1197(3) 0.15557(5) 0.0334(6) Uani 1 4 d . . .
C23 C 0.3433(2) -0.2780(3) 0.15271(6) 0.0386(6) Uani 1 4 d . . .
C24 C 0.3684(2) -0.3946(3) 0.12769(6) 0.0391(6) Uani 1 4 d . . .
C25 C 0.4611(2) -0.3530(3) 0.10562(5) 0.0356(6) Uani 1 4 d . . .
C26 C 0.5279(2) -0.1972(3) 0.10854(5) 0.0303(5) Uani 1 4 d . . .
C27 C 0.8434(2) 0.7077(3) -0.06817(5) 0.0268(5) Uani 1 4 d . . .
C28 C 0.8974(2) 0.6009(3) -0.09192(5) 0.0274(5) Uani 1 4 d . . .
C29 C 0.9265(2) 0.6664(3) -0.12246(5) 0.0286(5) Uani 1 4 d . . .
C30 C 0.9024(2) 0.8421(3) -0.13028(5) 0.0293(5) Uani 1 4 d . . .
C31 C 0.8514(2) 0.9521(3) -0.10670(5) 0.0339(6) Uani 1 4 d . . .
C32 C 0.8226(2) 0.8856(3) -0.07622(5) 0.0315(5) Uani 1 4 d . . .
C33 C 0.8951(2) 0.8121(3) -0.19023(5) 0.0291(5) Uani 1 4 d . . .
C34 C 0.7812(2) 0.7190(3) -0.19190(5) 0.0309(5) Uani 1 4 d . . .
C35 C 0.7467(2) 0.6224(3) -0.21968(5) 0.0347(6) Uani 1 4 d . . .
C36 C 0.8245(2) 0.6206(3) -0.24634(5) 0.0365(6) Uani 1 4 d . . .
C37 C 0.9361(2) 0.7149(3) -0.24512(5) 0.0330(6) Uani 1 4 d . . .
C38 C 0.9728(2) 0.8089(3) -0.21731(5) 0.0321(6) Uani 1 4 d . . .
C39 C 0.9966(2) 1.0722(3) -0.16438(5) 0.0268(5) Uani 1 4 d . . .
C40 C 0.9674(2) 1.1903(3) -0.18966(5) 0.0297(5) Uani 1 4 d . . .
C41 C 1.0341(2) 1.3468(3) -0.19215(5) 0.0340(6) Uani 1 4 d . . .
C42 C 1.1291(2) 1.3900(3) -0.16955(6) 0.0384(6) Uani 1 4 d . . .
C43 C 1.1572(2) 1.2748(3) -0.14407(6) 0.0404(6) Uani 1 4 d . . .
C44 C 1.0922(2) 1.1166(3) -0.14166(5) 0.0346(6) Uani 1 4 d . . .
H2 H 0.68029 0.2591 -0.0094 0.0378 Uiso 1 4 calc R . .
H3 H 0.74526 0.39626 -0.05685 0.0377 Uiso 1 4 calc R . .
H7 H 0.80587 0.95953 0.07078 0.0403 Uiso 1 4 calc R . .
H8 H 0.898 1.08232 0.02508 0.0377 Uiso 1 4 calc R . .
H10 H 0.83011 0.43443 0.08125 0.0343 Uiso 1 4 calc R . .
H11 H 0.7739 0.27193 0.12681 0.0348 Uiso 1 4 calc R . .
H13 H 0.45069 0.11717 0.07956 0.0376 Uiso 1 4 calc R . .
H14 H 0.51164 0.268 0.03301 0.0358 Uiso 1 4 calc R . .
H16 H 0.55034 0.4094 0.15641 0.0391 Uiso 1 4 calc R . .
H17 H 0.58532 0.52552 0.20882 0.0476 Uiso 1 4 calc R . .
H18 H 0.64498 0.34041 0.25216 0.0481 Uiso 1 4 calc R . .
H19 H 0.68326 0.04206 0.24239 0.0455 Uiso 1 4 calc R . .
H20 H 0.65844 -0.07375 0.18962 0.0416 Uiso 1 4 calc R . .
H22 H 0.39059 -0.03945 0.17269 0.0401 Uiso 1 4 calc R . .
H23 H 0.28056 -0.30635 0.16805 0.0464 Uiso 1 4 calc R . .
H24 H 0.32254 -0.50251 0.12562 0.0469 Uiso 1 4 calc R . .
H25 H 0.47863 -0.43276 0.08834 0.0427 Uiso 1 4 calc R . .
H26 H 0.59189 -0.17091 0.09341 0.0363 Uiso 1 4 calc R . .
H28 H 0.91472 0.48018 -0.08699 0.0329 Uiso 1 4 calc R . .
H29 H 0.96302 0.59041 -0.13814 0.0344 Uiso 1 4 calc R . .
H31 H 0.83621 1.07345 -0.11156 0.0406 Uiso 1 4 calc R . .
H32 H 0.78806 0.96266 -0.0604 0.0378 Uiso 1 4 calc R . .
H34 H 0.72654 0.72162 -0.17384 0.0371 Uiso 1 4 calc R . .
H35 H 0.66955 0.55739 -0.22038 0.0416 Uiso 1 4 calc R . .
H36 H 0.80096 0.55474 -0.26539 0.0438 Uiso 1 4 calc R . .
H37 H 0.98872 0.71553 -0.2636 0.0396 Uiso 1 4 calc R . .
H38 H 1.05094 0.87135 -0.21664 0.0385 Uiso 1 4 calc R . .
H40 H 0.90155 1.16317 -0.20521 0.0357 Uiso 1 4 calc R . .
H41 H 1.01443 1.42595 -0.20965 0.0408 Uiso 1 4 calc R . .
H42 H 1.1746 1.49779 -0.17152 0.0460 Uiso 1 4 calc R . .
H43 H 1.22137 1.3043 -0.12819 0.0484 Uiso 1 4 calc R . .
H44 H 1.11307 1.03723 -0.12427 0.0415 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C6 1.373(3) yes . .
N1 C7 1.307(3) yes . .
N2 C5 1.367(3) yes . .
N2 C8 1.312(3) yes . .
N3 C12 1.422(3) yes . .
N3 C15 1.427(3) yes . .
N3 C21 1.418(3) yes . .
N4 C30 1.424(3) yes . .
N4 C33 1.419(3) yes . .
N4 C39 1.414(3) yes . .
C1 C2 1.380(3) yes . .
C1 C6 1.426(3) yes . .
C1 C9 1.485(3) yes . .
C2 C3 1.403(3) yes . .
C3 C4 1.377(3) yes . .
C4 C5 1.433(3) yes . .
C4 C27 1.489(3) yes . .
C5 C6 1.426(3) yes . .
C7 C8 1.409(3) yes . .
C9 C10 1.399(3) yes . .
C9 C14 1.396(3) yes . .
C10 C11 1.383(3) yes . .
C11 C12 1.391(3) yes . .
C12 C13 1.388(3) yes . .
C13 C14 1.386(3) yes . .
C15 C16 1.382(3) yes . .
C15 C20 1.389(3) yes . .
C16 C17 1.386(3) yes . .
C17 C18 1.377(3) yes . .
C18 C19 1.376(4) yes . .
C19 C20 1.386(3) yes . .
C21 C22 1.394(3) yes . .
C21 C26 1.393(3) yes . .
C22 C23 1.386(3) yes . .
C23 C24 1.381(3) yes . .
C24 C25 1.386(3) yes . .
C25 C26 1.375(3) yes . .
C27 C28 1.396(3) yes . .
C27 C32 1.399(3) yes . .
C28 C29 1.384(3) yes . .
C29 C30 1.387(3) yes . .
C30 C31 1.392(3) yes . .
C31 C32 1.384(3) yes . .
C33 C34 1.393(3) yes . .
C33 C38 1.397(3) yes . .
C34 C35 1.388(3) yes . .
C35 C36 1.383(3) yes . .
C36 C37 1.377(3) yes . .
C37 C38 1.384(3) yes . .
C39 C40 1.392(3) yes . .
C39 C44 1.391(3) yes . .
C40 C41 1.381(3) yes . .
C41 C42 1.381(3) yes . .
C42 C43 1.382(3) yes . .
C43 C44 1.382(3) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C6 N1 C7 116.65(18) yes . . .
C5 N2 C8 117.08(18) yes . . .
C12 N3 C15 119.90(18) yes . . .
C12 N3 C21 120.64(17) yes . . .
C15 N3 C21 119.21(17) yes . . .
C30 N4 C33 119.68(18) yes . . .
C30 N4 C39 119.75(17) yes . . .
C33 N4 C39 120.54(17) yes . . .
C2 C1 C6 117.12(19) yes . . .
C2 C1 C9 120.6(2) yes . . .
C6 C1 C9 122.33(18) yes . . .
C1 C2 C3 122.0(2) yes . . .
C2 C3 C4 122.70(19) yes . . .
C3 C4 C5 117.01(19) yes . . .
C3 C4 C27 119.96(19) yes . . .
C5 C4 C27 123.02(19) yes . . .
N2 C5 C4 119.18(18) yes . . .
N2 C5 C6 120.62(18) yes . . .
C4 C5 C6 120.19(19) yes . . .
N1 C6 C1 118.80(18) yes . . .
N1 C6 C5 120.34(19) yes . . .
C1 C6 C5 120.85(19) yes . . .
N1 C7 C8 123.02(19) yes . . .
N2 C8 C7 122.0(2) yes . . .
C1 C9 C10 121.06(19) yes . . .
C1 C9 C14 121.30(19) yes . . .
C10 C9 C14 117.61(19) yes . . .
C9 C10 C11 121.0(2) yes . . .
C10 C11 C12 120.8(2) yes . . .
N3 C12 C11 119.95(19) yes . . .
N3 C12 C13 121.3(2) yes . . .
C11 C12 C13 118.74(19) yes . . .
C12 C13 C14 120.4(2) yes . . .
C9 C14 C13 121.4(2) yes . . .
N3 C15 C16 120.36(19) yes . . .
N3 C15 C20 120.13(19) yes . . .
C16 C15 C20 119.49(19) yes . . .
C15 C16 C17 120.1(2) yes . . .
C16 C17 C18 120.4(2) yes . . .
C17 C18 C19 119.5(2) yes . . .
C18 C19 C20 120.6(2) yes . . .
C15 C20 C19 119.7(2) yes . . .
N3 C21 C22 121.08(19) yes . . .
N3 C21 C26 120.27(19) yes . . .
C22 C21 C26 118.6(2) yes . . .
C21 C22 C23 120.4(2) yes . . .
C22 C23 C24 120.4(2) yes . . .
C23 C24 C25 119.4(2) yes . . .
C24 C25 C26 120.5(2) yes . . .
C21 C26 C25 120.7(2) yes . . .
C4 C27 C28 119.82(19) yes . . .
C4 C27 C32 122.94(19) yes . . .
C28 C27 C32 117.10(19) yes . . .
C27 C28 C29 121.7(2) yes . . .
C28 C29 C30 120.3(2) yes . . .
N4 C30 C29 120.75(19) yes . . .
N4 C30 C31 120.34(19) yes . . .
C29 C30 C31 118.90(19) yes . . .
C30 C31 C32 120.4(2) yes . . .
C27 C32 C31 121.5(2) yes . . .
N4 C33 C34 120.63(19) yes . . .
N4 C33 C38 120.7(2) yes . . .
C34 C33 C38 118.63(19) yes . . .
C33 C34 C35 120.7(2) yes . . .
C34 C35 C36 120.0(2) yes . . .
C35 C36 C37 119.6(2) yes . . .
C36 C37 C38 120.8(2) yes . . .
C33 C38 C37 120.1(2) yes . . .
N4 C39 C40 120.73(19) yes . . .
N4 C39 C44 120.54(19) yes . . .
C40 C39 C44 118.7(2) yes . . .
C39 C40 C41 120.0(2) yes . . .
C40 C41 C42 120.9(2) yes . . .
C41 C42 C43 119.4(2) yes . . .
C42 C43 C44 120.1(2) yes . . .
C39 C44 C43 120.8(2) yes . . .
C1 C2 H2 118.969 no . . .
C3 C2 H2 118.993 no . . .
C2 C3 H3 118.657 no . . .
C4 C3 H3 118.646 no . . .
N1 C7 H7 118.489 no . . .
C8 C7 H7 118.489 no . . .
N2 C8 H8 118.981 no . . .
C7 C8 H8 118.994 no . . .
C9 C10 H10 119.483 no . . .
C11 C10 H10 119.485 no . . .
C10 C11 H11 119.614 no . . .
C12 C11 H11 119.613 no . . .
C12 C13 H13 119.756 no . . .
C14 C13 H13 119.796 no . . .
C9 C14 H14 119.320 no . . .
C13 C14 H14 119.317 no . . .
C15 C16 H16 119.973 no . . .
C17 C16 H16 119.953 no . . .
C16 C17 H17 119.787 no . . .
C18 C17 H17 119.766 no . . .
C17 C18 H18 120.231 no . . .
C19 C18 H18 120.234 no . . .
C18 C19 H19 119.686 no . . .
C20 C19 H19 119.688 no . . .
C15 C20 H20 120.145 no . . .
C19 C20 H20 120.115 no . . .
C21 C22 H22 119.817 no . . .
C23 C22 H22 119.813 no . . .
C22 C23 H23 119.818 no . . .
C24 C23 H23 119.805 no . . .
C23 C24 H24 120.287 no . . .
C25 C24 H24 120.289 no . . .
C24 C25 H25 119.750 no . . .
C26 C25 H25 119.739 no . . .
C21 C26 H26 119.663 no . . .
C25 C26 H26 119.667 no . . .
C27 C28 H28 119.124 no . . .
C29 C28 H28 119.140 no . . .
C28 C29 H29 119.821 no . . .
C30 C29 H29 119.836 no . . .
C30 C31 H31 119.802 no . . .
C32 C31 H31 119.819 no . . .
C27 C32 H32 119.242 no . . .
C31 C32 H32 119.253 no . . .
C33 C34 H34 119.652 no . . .
C35 C34 H34 119.652 no . . .
C34 C35 H35 119.982 no . . .
C36 C35 H35 119.986 no . . .
C35 C36 H36 120.178 no . . .
C37 C36 H36 120.182 no . . .
C36 C37 H37 119.577 no . . .
C38 C37 H37 119.581 no . . .
C33 C38 H38 119.922 no . . .
C37 C38 H38 119.942 no . . .
C39 C40 H40 119.982 no . . .
C41 C40 H40 119.988 no . . .
C40 C41 H41 119.533 no . . .
C42 C41 H41 119.523 no . . .
C41 C42 H42 120.292 no . . .
C43 C42 H42 120.336 no . . .
C42 C43 H43 119.961 no . . .
C44 C43 H43 119.967 no . . .
C39 C44 H44 119.582 no . . .
C43 C44 H44 119.582 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 N1 C7 C8 -1.8(3) no . . . .
C7 N1 C6 C1 178.69(17) no . . . .
C7 N1 C6 C5 -2.9(3) no . . . .
C5 N2 C8 C7 -1.5(3) no . . . .
C8 N2 C5 C4 177.44(17) no . . . .
C8 N2 C5 C6 -3.1(3) no . . . .
C12 N3 C15 C16 41.2(3) no . . . .
C12 N3 C15 C20 -140.32(19) no . . . .
C15 N3 C12 C11 38.9(3) no . . . .
C15 N3 C12 C13 -141.60(19) no . . . .
C12 N3 C21 C22 -142.21(19) no . . . .
C12 N3 C21 C26 38.5(3) no . . . .
C21 N3 C12 C11 -146.86(18) no . . . .
C21 N3 C12 C13 32.7(3) no . . . .
C15 N3 C21 C22 32.1(3) no . . . .
C15 N3 C21 C26 -147.17(18) no . . . .
C21 N3 C15 C16 -133.2(2) no . . . .
C21 N3 C15 C20 45.3(3) no . . . .
C30 N4 C33 C34 37.6(3) no . . . .
C30 N4 C33 C38 -143.31(19) no . . . .
C33 N4 C30 C29 45.7(3) no . . . .
C33 N4 C30 C31 -134.9(2) no . . . .
C30 N4 C39 C40 -143.48(19) no . . . .
C30 N4 C39 C44 36.5(3) no . . . .
C39 N4 C30 C29 -132.5(2) no . . . .
C39 N4 C30 C31 46.9(3) no . . . .
C33 N4 C39 C40 38.3(3) no . . . .
C33 N4 C39 C44 -141.70(19) no . . . .
C39 N4 C33 C34 -144.24(19) no . . . .
C39 N4 C33 C38 34.9(3) no . . . .
C2 C1 C6 N1 174.99(18) no . . . .
C2 C1 C6 C5 -3.5(3) no . . . .
C6 C1 C2 C3 1.3(3) no . . . .
C2 C1 C9 C10 131.8(2) no . . . .
C2 C1 C9 C14 -46.1(3) no . . . .
C9 C1 C2 C3 -178.44(18) no . . . .
C6 C1 C9 C10 -47.9(3) no . . . .
C6 C1 C9 C14 134.2(2) no . . . .
C9 C1 C6 N1 -5.3(3) no . . . .
C9 C1 C6 C5 176.27(17) no . . . .
C1 C2 C3 C4 1.1(3) no . . . .
C2 C3 C4 C5 -1.3(3) no . . . .
C2 C3 C4 C27 179.97(18) no . . . .
C3 C4 C5 N2 178.52(17) no . . . .
C3 C4 C5 C6 -0.9(3) no . . . .
C3 C4 C27 C28 -35.1(3) no . . . .
C3 C4 C27 C32 140.4(2) no . . . .
C5 C4 C27 C28 146.19(19) no . . . .
C5 C4 C27 C32 -38.3(3) no . . . .
C27 C4 C5 N2 -2.8(3) no . . . .
C27 C4 C5 C6 177.79(17) no . . . .
N2 C5 C6 N1 5.5(3) no . . . .
N2 C5 C6 C1 -176.09(17) no . . . .
C4 C5 C6 N1 -175.07(17) no . . . .
C4 C5 C6 C1 3.3(3) no . . . .
N1 C7 C8 N2 4.2(3) no . . . .
C1 C9 C10 C11 -176.41(17) no . . . .
C1 C9 C14 C13 178.12(17) no . . . .
C10 C9 C14 C13 0.1(3) no . . . .
C14 C9 C10 C11 1.6(3) no . . . .
C9 C10 C11 C12 -2.1(3) no . . . .
C10 C11 C12 N3 -179.56(18) no . . . .
C10 C11 C12 C13 0.9(3) no . . . .
N3 C12 C13 C14 -178.73(17) no . . . .
C11 C12 C13 C14 0.8(3) no . . . .
C12 C13 C14 C9 -1.3(3) no . . . .
N3 C15 C16 C17 177.16(17) no . . . .
N3 C15 C20 C19 -175.51(18) no . . . .
C16 C15 C20 C19 3.0(3) no . . . .
C20 C15 C16 C17 -1.4(3) no . . . .
C15 C16 C17 C18 -1.4(3) no . . . .
C16 C17 C18 C19 2.4(3) no . . . .
C17 C18 C19 C20 -0.7(4) no . . . .
C18 C19 C20 C15 -2.0(3) no . . . .
N3 C21 C22 C23 -179.12(17) no . . . .
N3 C21 C26 C25 179.90(17) no . . . .
C22 C21 C26 C25 0.6(3) no . . . .
C26 C21 C22 C23 0.2(3) no . . . .
C21 C22 C23 C24 -0.8(3) no . . . .
C22 C23 C24 C25 0.7(3) no . . . .
C23 C24 C25 C26 0.1(3) no . . . .
C24 C25 C26 C21 -0.7(3) no . . . .
C4 C27 C28 C29 174.17(17) no . . . .
C4 C27 C32 C31 -174.02(18) no . . . .
C28 C27 C32 C31 1.6(3) no . . . .
C32 C27 C28 C29 -1.6(3) no . . . .
C27 C28 C29 C30 0.1(3) no . . . .
C28 C29 C30 N4 -179.20(18) no . . . .
C28 C29 C30 C31 1.4(3) no . . . .
N4 C30 C31 C32 179.20(18) no . . . .
C29 C30 C31 C32 -1.4(3) no . . . .
C30 C31 C32 C27 -0.1(3) no . . . .
N4 C33 C34 C35 -179.71(17) no . . . .
N4 C33 C38 C37 -179.01(17) no . . . .
C34 C33 C38 C37 0.1(3) no . . . .
C38 C33 C34 C35 1.2(3) no . . . .
C33 C34 C35 C36 -1.3(3) no . . . .
C34 C35 C36 C37 0.1(3) no . . . .
C35 C36 C37 C38 1.2(3) no . . . .
C36 C37 C38 C33 -1.3(3) no . . . .
N4 C39 C40 C41 -179.04(17) no . . . .
N4 C39 C44 C43 179.98(17) no . . . .
C40 C39 C44 C43 -0.1(3) no . . . .
C44 C39 C40 C41 1.0(3) no . . . .
C39 C40 C41 C42 -0.9(3) no . . . .
C40 C41 C42 C43 -0.2(3) no . . . .
C41 C42 C43 C44 1.1(3) no . . . .
C42 C43 C44 C39 -1.0(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 N2 2.818(2) no . .
N1 C9 2.885(3) no . .
N1 C10 2.984(3) no . .
N2 C27 2.911(3) no . .
N2 C32 2.925(3) no . .
C1 C4 2.878(3) no . .
C1 C7 3.585(3) no . .
C2 C5 2.787(3) no . .
C2 C14 3.057(3) no . .
C3 C6 2.775(3) no . .
C3 C28 2.961(3) no . .
C4 C8 3.597(3) no . .
C5 C7 2.681(3) no . .
C5 C32 3.128(3) no . .
C6 C8 2.692(3) no . .
C6 C10 3.126(3) no . .
C9 C12 2.816(3) no . .
C10 C13 2.766(3) no . .
C11 C14 2.760(3) no . .
C11 C15 2.942(3) no . .
C11 C16 3.155(3) no . .
C12 C16 2.960(3) no . .
C12 C26 2.956(3) no . .
C13 C21 2.945(3) no . .
C13 C26 3.077(3) no . .
C15 C18 2.776(3) no . .
C15 C22 2.914(3) no . .
C16 C19 2.758(3) no . .
C16 C21 3.594(3) no . .
C17 C20 2.761(3) no . .
C20 C21 2.970(3) no . .
C20 C22 3.120(3) no . .
C21 C24 2.789(3) no . .
C22 C25 2.762(3) no . .
C23 C26 2.762(3) no . .
C27 C30 2.819(3) no . .
C28 C31 2.759(3) no . .
C29 C32 2.762(3) no . .
C29 C33 2.988(3) no . .
C29 C34 3.208(3) no . .
C29 C39 3.598(3) no . .
C30 C34 2.940(3) no . .
C30 C44 2.929(3) no . .
C31 C39 2.989(3) no . .
C31 C44 3.203(3) no . .
C33 C36 2.792(3) no . .
C33 C40 2.955(3) no . .
C34 C37 2.759(3) no . .
C35 C38 2.771(3) no . .
C38 C39 2.942(3) no . .
C38 C40 3.094(3) no . .
C39 C42 2.788(3) no . .
C40 C43 2.769(3) no . .
C41 C44 2.752(3) no . .
N1 C26 3.491(3) no . 1_565
N2 N2 3.418(3) no . 3_775
N2 C8 3.244(3) no . 3_775
C8 N2 3.244(3) no . 3_775
C8 C8 3.579(3) no . 3_775
C16 C24 3.519(3) no . 1_565
C18 C41 3.520(3) no . 4_465
C22 C31 3.581(3) no . 3_665
C24 C16 3.519(3) no . 1_545
C24 C28 3.491(3) no . 3_655
C26 N1 3.491(3) no . 1_545
C28 C24 3.491(3) no . 3_655
C29 C42 3.588(3) no . 1_545
C31 C22 3.581(3) no . 3_665
C41 C18 3.520(3) no . 4_564
C42 C29 3.588(3) no . 1_565
N1 H8 3.2207 no . .
N1 H10 2.6294 no . .
N2 H7 3.2135 no . .
N2 H32 2.4386 no . .
N3 H11 2.6022 no . .
N3 H13 2.6281 no . .
N3 H16 2.6108 no . .
N3 H20 2.6168 no . .
N3 H22 2.6279 no . .
N3 H26 2.6084 no . .
N4 H29 2.6180 no . .
N4 H31 2.6150 no . .
N4 H34 2.6155 no . .
N4 H38 2.6254 no . .
N4 H40 2.6189 no . .
N4 H44 2.6087 no . .
C1 H3 3.2743 no . .
C1 H10 2.6706 no . .
C1 H14 2.6699 no . .
C2 H14 2.8628 no . .
C3 H28 2.7155 no . .
C4 H2 3.2792 no . .
C4 H28 2.6414 no . .
C4 H32 2.7074 no . .
C5 H3 3.2583 no . .
C5 H8 3.1507 no . .
C5 H32 2.8781 no . .
C6 H2 3.2572 no . .
C6 H7 3.1465 no . .
C6 H10 2.9083 no . .
C8 H32 3.4838 no . .
C9 H2 2.6332 no . .
C9 H11 3.2742 no . .
C9 H13 3.2783 no . .
C10 H14 3.2517 no . .
C11 H13 3.2517 no . .
C11 H16 2.8972 no . .
C12 H10 3.2639 no . .
C12 H14 3.2599 no . .
C12 H16 2.7159 no . .
C12 H26 2.7077 no . .
C13 H11 3.2503 no . .
C13 H16 3.5781 no . .
C13 H26 2.7801 no . .
C14 H2 2.8279 no . .
C14 H10 3.2521 no . .
C15 H11 2.6915 no . .
C15 H17 3.2539 no . .
C15 H19 3.2566 no . .
C15 H22 2.6503 no . .
C16 H11 2.9041 no . .
C16 H18 3.2559 no . .
C16 H20 3.2532 no . .
C16 H22 3.4421 no . .
C17 H19 3.2359 no . .
C18 H16 3.2531 no . .
C18 H20 3.2548 no . .
C19 H17 3.2361 no . .
C20 H11 3.5377 no . .
C20 H16 3.2534 no . .
C20 H18 3.2571 no . .
C20 H22 2.8255 no . .
C21 H13 2.6895 no . .
C21 H20 2.7820 no . .
C21 H23 3.2678 no . .
C21 H25 3.2598 no . .
C22 H20 2.9593 no . .
C22 H24 3.2590 no . .
C22 H26 3.2564 no . .
C23 H25 3.2465 no . .
C24 H22 3.2552 no . .
C24 H26 3.2520 no . .
C25 H23 3.2476 no . .
C26 H13 2.7639 no . .
C26 H22 3.2570 no . .
C26 H24 3.2543 no . .
C27 H3 2.6156 no . .
C27 H29 3.2802 no . .
C27 H31 3.2807 no . .
C28 H3 2.6750 no . .
C28 H32 3.2460 no . .
C29 H31 3.2522 no . .
C29 H34 2.9610 no . .
C29 H44 3.4256 no . .
C30 H28 3.2550 no . .
C30 H32 3.2613 no . .
C30 H34 2.6915 no . .
C30 H44 2.6723 no . .
C31 H29 3.2532 no . .
C31 H34 3.4738 no . .
C31 H44 2.9458 no . .
C32 H28 3.2455 no . .
C33 H29 2.7838 no . .
C33 H35 3.2722 no . .
C33 H37 3.2654 no . .
C33 H40 2.7214 no . .
C34 H29 3.0325 no . .
C34 H36 3.2597 no . .
C34 H38 3.2598 no . .
C35 H37 3.2428 no . .
C36 H34 3.2555 no . .
C36 H38 3.2554 no . .
C37 H35 3.2444 no . .
C38 H34 3.2586 no . .
C38 H36 3.2581 no . .
C38 H40 2.8257 no . .
C39 H31 2.7820 no . .
C39 H38 2.6936 no . .
C39 H41 3.2567 no . .
C39 H43 3.2672 no . .
C40 H38 2.8010 no . .
C40 H42 3.2598 no . .
C40 H44 3.2535 no . .
C41 H43 3.2442 no . .
C42 H40 3.2578 no . .
C42 H44 3.2492 no . .
C43 H41 3.2416 no . .
C44 H31 3.0200 no . .
C44 H38 3.5937 no . .
C44 H40 3.2558 no . .
C44 H42 3.2538 no . .
H2 H3 2.3188 no . .
H2 H14 2.5215 no . .
H3 H28 2.2909 no . .
H7 H8 2.3231 no . .
H10 H11 2.3205 no . .
H11 H16 2.8773 no . .
H13 H14 2.3232 no . .
H13 H26 2.6873 no . .
H16 H17 2.3321 no . .
H17 H18 2.3272 no . .
H18 H19 2.3249 no . .
H19 H20 2.3331 no . .
H20 H22 2.9025 no . .
H22 H23 2.3307 no . .
H23 H24 2.3319 no . .
H24 H25 2.3367 no . .
H25 H26 2.3164 no . .
H28 H29 2.3194 no . .
H29 H34 3.0204 no . .
H31 H32 2.3209 no . .
H31 H44 2.9963 no . .
H34 H35 2.3331 no . .
H35 H36 2.3358 no . .
H36 H37 2.3237 no . .
H37 H38 2.3277 no . .
H38 H40 2.7573 no . .
H40 H41 2.3241 no . .
H41 H42 2.3284 no . .
H42 H43 2.3359 no . .
H43 H44 2.3257 no . .
N1 H26 2.6266 no . 1_565
N1 H43 3.1383 no . 3_775
N2 H2 3.4043 no . 1_565
N2 H8 2.7079 no . 3_775
N3 H44 3.4929 no . 3_765
N4 H22 3.5432 no . 3_665
C1 H8 3.4278 no . 1_545
C2 H8 3.2319 no . 1_545
C3 H14 3.4752 no . 3_665
C3 H25 3.1840 no . 3_655
C4 H14 3.4159 no . 3_665
C5 H8 3.5354 no . 3_775
C5 H14 3.5336 no . 3_665
C7 H26 2.9384 no . 1_565
C7 H43 3.4928 no . 3_775
C7 H44 3.1175 no . 3_775
C8 H2 3.1808 no . 1_565
C8 H8 3.2896 no . 3_775
C9 H7 3.4388 no . 1_545
C9 H8 3.3725 no . 1_545
C9 H25 3.0181 no . 1_565
C10 H7 3.1577 no . 1_545
C10 H8 3.5066 no . 1_545
C10 H25 3.2959 no . 1_565
C10 H43 3.1552 no . 3_775
C11 H7 2.9666 no . 1_545
C11 H25 3.4526 no . 1_565
C11 H42 3.2917 no . 3_775
C11 H43 3.3527 no . 3_775
C11 H44 2.9970 no . 3_765
C12 H7 3.1092 no . 1_545
C12 H25 3.3161 no . 1_565
C12 H44 3.4300 no . 3_765
C13 H7 3.3929 no . 1_545
C13 H25 2.9965 no . 1_565
C13 H32 3.5803 no . 3_665
C14 H7 3.5299 no . 1_545
C14 H25 2.8455 no . 1_565
C15 H34 3.5619 no . 3_665
C15 H42 3.5503 no . 3_775
C16 H24 3.5134 no . 1_565
C16 H34 3.2397 no . 3_665
C16 H35 3.3758 no . 3_665
C16 H42 2.9108 no . 3_775
C17 H19 3.2829 no . 2_655
C17 H35 2.9217 no . 3_665
C17 H37 3.3700 no . 4_465
C17 H42 2.9028 no . 3_775
C18 H19 2.8802 no . 2_655
C18 H35 3.4162 no . 3_665
C18 H38 3.4525 no . 4_465
C18 H41 3.2393 no . 4_465
C18 H42 3.5567 no . 3_775
C19 H18 3.0845 no . 2_645
C19 H37 3.1182 no . 4_455
C19 H38 3.1159 no . 3_765
C19 H41 3.1244 no . 4_465
C20 H18 3.4912 no . 2_645
C20 H37 3.1205 no . 4_455
C20 H38 3.4195 no . 3_765
C21 H43 3.3915 no . 3_765
C22 H31 3.1287 no . 3_665
C22 H34 3.4211 no . 3_665
C22 H36 3.4908 no . 4_455
C22 H37 3.4582 no . 4_455
C23 H16 3.2171 no . 1_545
C23 H31 2.9345 no . 3_665
C23 H34 3.5419 no . 3_655
C23 H35 3.4825 no . 3_655
C23 H40 3.5160 no . 3_665
C24 H3 3.0988 no . 3_655
C24 H16 2.6682 no . 1_545
C24 H28 3.4378 no . 3_655
C24 H31 3.3007 no . 3_665
C24 H34 3.2807 no . 3_655
C25 H3 2.9260 no . 3_655
C25 H16 2.8793 no . 1_545
C25 H43 3.4695 no . 3_765
C26 H7 3.5580 no . 1_545
C26 H16 3.5598 no . 1_545
C26 H43 2.8598 no . 3_765
C27 H8 3.5749 no . 3_775
C27 H13 3.3934 no . 3_665
C27 H24 3.2750 no . 3_655
C28 H10 2.9088 no . 3_765
C28 H24 2.7654 no . 3_655
C29 H10 3.1238 no . 3_765
C29 H11 3.2077 no . 3_765
C29 H24 2.9046 no . 3_655
C29 H42 3.5790 no . 1_545
C30 H11 3.5224 no . 3_765
C30 H24 3.5041 no . 3_655
C31 H13 3.4473 no . 3_665
C32 H8 3.5709 no . 3_775
C32 H13 2.8848 no . 3_665
C33 H22 3.5614 no . 3_665
C33 H36 3.2711 no . 2_654
C33 H41 3.2824 no . 1_545
C34 H22 3.1372 no . 3_665
C34 H23 3.3339 no . 3_655
C34 H24 3.3724 no . 3_655
C34 H36 3.1826 no . 2_654
C34 H41 3.4043 no . 1_545
C35 H23 3.2025 no . 3_655
C35 H36 3.3558 no . 2_654
C35 H40 3.4155 no . 2_644
C35 H41 3.2077 no . 1_545
C36 H22 3.4547 no . 4_554
C36 H35 3.5677 no . 2_654
C36 H36 3.5722 no . 2_654
C36 H40 3.0708 no . 2_644
C36 H41 2.8720 no . 1_545
C37 H17 3.1677 no . 4_564
C37 H19 3.3031 no . 4_554
C37 H35 3.1337 no . 2_654
C37 H41 2.7331 no . 1_545
C38 H17 3.5054 no . 4_564
C38 H18 3.4646 no . 4_564
C38 H35 3.4676 no . 2_654
C38 H36 3.4890 no . 2_654
C38 H41 2.9396 no . 1_545
C39 H23 3.4184 no . 3_665
C40 H18 3.0787 no . 4_564
C40 H23 2.9221 no . 3_665
C40 H36 3.4834 no . 2_654
C41 H18 2.9492 no . 4_564
C41 H19 3.2526 no . 4_564
C41 H23 3.5064 no . 3_665
C41 H29 2.9849 no . 1_565
C42 H11 3.2411 no . 3_775
C42 H17 3.5155 no . 3_775
C42 H20 3.3929 no . 3_765
C42 H29 2.6727 no . 1_565
C43 H7 3.4884 no . 3_775
C43 H10 3.3762 no . 3_775
C43 H11 3.5646 no . 3_775
C43 H20 3.1249 no . 3_765
C43 H26 3.4033 no . 3_765
C43 H29 3.1578 no . 1_565
C44 H7 3.1114 no . 3_775
C44 H11 3.3042 no . 3_765
C44 H20 3.3432 no . 3_765
H2 N2 3.4043 no . 1_545
H2 C8 3.1808 no . 1_545
H2 H8 2.9755 no . 1_545
H2 H32 3.2836 no . 1_545
H3 C24 3.0988 no . 3_655
H3 C25 2.9260 no . 3_655
H3 H24 2.9872 no . 3_655
H3 H25 2.6712 no . 3_655
H3 H31 3.4613 no . 1_545
H3 H32 3.3082 no . 1_545
H7 C9 3.4388 no . 1_565
H7 C10 3.1577 no . 1_565
H7 C11 2.9666 no . 1_565
H7 C12 3.1092 no . 1_565
H7 C13 3.3929 no . 1_565
H7 C14 3.5299 no . 1_565
H7 C26 3.5580 no . 1_565
H7 C43 3.4884 no . 3_775
H7 C44 3.1114 no . 3_775
H7 H11 3.3103 no . 1_565
H7 H26 2.6555 no . 1_565
H7 H43 3.0962 no . 3_775
H7 H44 2.3223 no . 3_775
H8 N2 2.7079 no . 3_775
H8 C1 3.4278 no . 1_565
H8 C2 3.2319 no . 1_565
H8 C5 3.5354 no . 3_775
H8 C8 3.2896 no . 3_775
H8 C9 3.3725 no . 1_565
H8 C10 3.5066 no . 1_565
H8 C27 3.5749 no . 3_775
H8 C32 3.5709 no . 3_775
H8 H2 2.9755 no . 1_565
H8 H8 3.2622 no . 3_775
H8 H10 3.5972 no . 1_565
H8 H32 3.5911 no . 3_775
H10 C28 2.9088 no . 3_765
H10 C29 3.1238 no . 3_765
H10 C43 3.3762 no . 3_775
H10 H8 3.5972 no . 1_545
H10 H28 2.7731 no . 3_765
H10 H29 3.1464 no . 3_765
H10 H43 2.8147 no . 3_775
H11 C29 3.2077 no . 3_765
H11 C30 3.5224 no . 3_765
H11 C42 3.2411 no . 3_775
H11 C43 3.5646 no . 3_775
H11 C44 3.3042 no . 3_765
H11 H7 3.3103 no . 1_545
H11 H29 2.9886 no . 3_765
H11 H42 2.5676 no . 3_775
H11 H43 3.2001 no . 3_775
H11 H44 2.6248 no . 3_765
H13 C27 3.3934 no . 3_665
H13 C31 3.4473 no . 3_665
H13 C32 2.8848 no . 3_665
H13 H25 3.4284 no . 1_565
H13 H32 2.6853 no . 3_665
H14 C3 3.4752 no . 3_665
H14 C4 3.4159 no . 3_665
H14 C5 3.5336 no . 3_665
H14 H25 3.2214 no . 1_565
H16 C23 3.2171 no . 1_565
H16 C24 2.6682 no . 1_565
H16 C25 2.8793 no . 1_565
H16 C26 3.5598 no . 1_565
H16 H24 2.7617 no . 1_565
H16 H25 3.0976 no . 1_565
H16 H34 3.1865 no . 3_665
H16 H35 3.5550 no . 3_665
H16 H42 3.0327 no . 3_775
H16 H43 3.4603 no . 3_775
H17 C37 3.1677 no . 4_465
H17 C38 3.5054 no . 4_465
H17 C42 3.5155 no . 3_775
H17 H19 3.1088 no . 2_655
H17 H20 3.2247 no . 1_565
H17 H35 2.8161 no . 3_665
H17 H37 2.4897 no . 4_465
H17 H38 3.1734 no . 4_465
H17 H42 3.0009 no . 3_775
H18 C19 3.0845 no . 2_655
H18 C20 3.4912 no . 2_655
H18 C38 3.4646 no . 4_465
H18 C40 3.0787 no . 4_465
H18 C41 2.9492 no . 4_465
H18 H19 2.3730 no . 2_655
H18 H20 3.1758 no . 2_655
H18 H38 2.7239 no . 4_465
H18 H40 3.1469 no . 4_465
H18 H41 2.9161 no . 4_465
H19 C17 3.2829 no . 2_645
H19 C18 2.8802 no . 2_645
H19 C37 3.3031 no . 4_455
H19 C41 3.2526 no . 4_465
H19 H17 3.1088 no . 2_645
H19 H18 2.3730 no . 2_645
H19 H37 2.8337 no . 4_455
H19 H38 3.0957 no . 3_765
H19 H41 2.6980 no . 4_465
H19 H42 3.5325 no . 4_465
H20 C42 3.3929 no . 3_765
H20 C43 3.1249 no . 3_765
H20 C44 3.3432 no . 3_765
H20 H17 3.2247 no . 1_545
H20 H18 3.1758 no . 2_645
H20 H37 2.8653 no . 4_455
H20 H38 3.5727 no . 3_765
H20 H43 3.3351 no . 3_765
H22 N4 3.5432 no . 3_665
H22 C33 3.5614 no . 3_665
H22 C34 3.1372 no . 3_665
H22 C36 3.4547 no . 4_455
H22 H31 3.4169 no . 3_665
H22 H34 2.7004 no . 3_665
H22 H36 2.7287 no . 4_455
H22 H37 3.0739 no . 4_455
H22 H40 3.5203 no . 3_665
H23 C34 3.3339 no . 3_655
H23 C35 3.2025 no . 3_655
H23 C39 3.4184 no . 3_665
H23 C40 2.9221 no . 3_665
H23 C41 3.5064 no . 3_665
H23 H29 3.5378 no . 3_655
H23 H31 3.1247 no . 3_665
H23 H34 3.1450 no . 3_655
H23 H35 2.8929 no . 3_655
H23 H36 3.3179 no . 4_455
H23 H37 3.5672 no . 4_455
H23 H40 2.7095 no . 3_665
H24 C16 3.5134 no . 1_545
H24 C27 3.2750 no . 3_655
H24 C28 2.7654 no . 3_655
H24 C29 2.9046 no . 3_655
H24 C30 3.5041 no . 3_655
H24 C34 3.3724 no . 3_655
H24 H3 2.9872 no . 3_655
H24 H16 2.7617 no . 1_545
H24 H28 2.9250 no . 3_655
H24 H29 3.1436 no . 3_655
H24 H34 2.6350 no . 3_655
H25 C3 3.1840 no . 3_655
H25 C9 3.0181 no . 1_545
H25 C10 3.2959 no . 1_545
H25 C11 3.4526 no . 1_545
H25 C12 3.3161 no . 1_545
H25 C13 2.9965 no . 1_545
H25 C14 2.8455 no . 1_545
H25 H3 2.6712 no . 3_655
H25 H13 3.4284 no . 1_545
H25 H14 3.2214 no . 1_545
H25 H16 3.0976 no . 1_545
H26 N1 2.6266 no . 1_545
H26 C7 2.9384 no . 1_545
H26 C43 3.4033 no . 3_765
H26 H7 2.6555 no . 1_545
H26 H43 2.5983 no . 3_765
H26 H44 3.4749 no . 3_765
H28 C24 3.4378 no . 3_655
H28 H10 2.7731 no . 3_765
H28 H24 2.9250 no . 3_655
H28 H31 3.3275 no . 1_545
H29 C41 2.9849 no . 1_545
H29 C42 2.6727 no . 1_545
H29 C43 3.1578 no . 1_545
H29 H10 3.1464 no . 3_765
H29 H11 2.9886 no . 3_765
H29 H23 3.5378 no . 3_655
H29 H24 3.1436 no . 3_655
H29 H41 3.2340 no . 1_545
H29 H42 2.7419 no . 1_545
H29 H43 3.4933 no . 1_545
H31 C22 3.1287 no . 3_665
H31 C23 2.9345 no . 3_665
H31 C24 3.3007 no . 3_665
H31 H3 3.4613 no . 1_565
H31 H22 3.4169 no . 3_665
H31 H23 3.1247 no . 3_665
H31 H28 3.3275 no . 1_565
H32 C13 3.5803 no . 3_665
H32 H2 3.2836 no . 1_565
H32 H3 3.3082 no . 1_565
H32 H8 3.5911 no . 3_775
H32 H13 2.6853 no . 3_665
H34 C15 3.5619 no . 3_665
H34 C16 3.2397 no . 3_665
H34 C22 3.4211 no . 3_665
H34 C23 3.5419 no . 3_655
H34 C24 3.2807 no . 3_655
H34 H16 3.1865 no . 3_665
H34 H22 2.7004 no . 3_665
H34 H23 3.1450 no . 3_655
H34 H24 2.6350 no . 3_655
H34 H36 3.5390 no . 2_654
H35 C16 3.3758 no . 3_665
H35 C17 2.9217 no . 3_665
H35 C18 3.4162 no . 3_665
H35 C23 3.4825 no . 3_655
H35 C36 3.5677 no . 2_644
H35 C37 3.1337 no . 2_644
H35 C38 3.4676 no . 2_644
H35 H16 3.5550 no . 3_665
H35 H17 2.8161 no . 3_665
H35 H23 2.8929 no . 3_655
H35 H37 3.1330 no . 2_644
H35 H40 3.2093 no . 2_644
H36 C22 3.4908 no . 4_554
H36 C33 3.2711 no . 2_644
H36 C34 3.1826 no . 2_644
H36 C35 3.3558 no . 2_644
H36 C36 3.5722 no . 2_644
H36 C38 3.4890 no . 2_644
H36 C40 3.4834 no . 2_644
H36 H22 2.7287 no . 4_554
H36 H23 3.3179 no . 4_554
H36 H34 3.5390 no . 2_644
H36 H40 2.5553 no . 2_644
H36 H41 3.3015 no . 1_545
H37 C17 3.3700 no . 4_564
H37 C19 3.1182 no . 4_554
H37 C20 3.1205 no . 4_554
H37 C22 3.4582 no . 4_554
H37 H17 2.4897 no . 4_564
H37 H19 2.8337 no . 4_554
H37 H20 2.8653 no . 4_554
H37 H22 3.0739 no . 4_554
H37 H23 3.5672 no . 4_554
H37 H35 3.1330 no . 2_654
H37 H41 3.1099 no . 1_545
H38 C18 3.4525 no . 4_564
H38 C19 3.1159 no . 3_765
H38 C20 3.4195 no . 3_765
H38 H17 3.1734 no . 4_564
H38 H18 2.7239 no . 4_564
H38 H19 3.0957 no . 3_765
H38 H20 3.5727 no . 3_765
H38 H41 3.3975 no . 1_545
H38 H42 3.5930 no . 1_545
H40 C23 3.5160 no . 3_665
H40 C35 3.4155 no . 2_654
H40 C36 3.0708 no . 2_654
H40 H18 3.1469 no . 4_564
H40 H22 3.5203 no . 3_665
H40 H23 2.7095 no . 3_665
H40 H35 3.2093 no . 2_654
H40 H36 2.5553 no . 2_654
H41 C18 3.2393 no . 4_564
H41 C19 3.1244 no . 4_564
H41 C33 3.2824 no . 1_565
H41 C34 3.4043 no . 1_565
H41 C35 3.2077 no . 1_565
H41 C36 2.8720 no . 1_565
H41 C37 2.7331 no . 1_565
H41 C38 2.9396 no . 1_565
H41 H18 2.9161 no . 4_564
H41 H19 2.6980 no . 4_564
H41 H29 3.2340 no . 1_565
H41 H36 3.3015 no . 1_565
H41 H37 3.1099 no . 1_565
H41 H38 3.3975 no . 1_565
H42 C11 3.2917 no . 3_775
H42 C15 3.5503 no . 3_775
H42 C16 2.9108 no . 3_775
H42 C17 2.9028 no . 3_775
H42 C18 3.5567 no . 3_775
H42 C29 3.5790 no . 1_565
H42 H11 2.5676 no . 3_775
H42 H16 3.0327 no . 3_775
H42 H17 3.0009 no . 3_775
H42 H19 3.5325 no . 4_564
H42 H29 2.7419 no . 1_565
H42 H38 3.5930 no . 1_565
H43 N1 3.1383 no . 3_775
H43 C7 3.4928 no . 3_775
H43 C10 3.1552 no . 3_775
H43 C11 3.3527 no . 3_775
H43 C21 3.3915 no . 3_765
H43 C25 3.4695 no . 3_765
H43 C26 2.8598 no . 3_765
H43 H7 3.0962 no . 3_775
H43 H10 2.8147 no . 3_775
H43 H11 3.2001 no . 3_775
H43 H16 3.4603 no . 3_775
H43 H20 3.3351 no . 3_765
H43 H26 2.5983 no . 3_765
H43 H29 3.4933 no . 1_565
H44 N3 3.4929 no . 3_765
H44 C7 3.1175 no . 3_775
H44 C11 2.9970 no . 3_765
H44 C12 3.4300 no . 3_765
H44 H7 2.3223 no . 3_775
H44 H11 2.6248 no . 3_765
H44 H26 3.4749 no . 3_765

#==============================================================================

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# 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_ishi-i1601b
_database_code_depnum_ccdc_archive 'CCDC 1869914'
loop_
_audit_author_name
_audit_author_address
'Tsutomu Ishi-i'
;National Institute of Technology, Kurume College
Japan
;
_audit_update_record             
;
2018-09-26 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C47 H35 Cl3 N2'
_chemical_formula_moiety         '(C46 H34 N2), C H Cl3'
_chemical_formula_weight         734.17
_chemical_melting_point          ?

#==============================================================================
# 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_
_symmetry_equiv_pos_site_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                   17.2628(4)
_cell_length_b                   18.8662(5)
_cell_length_c                   11.5654(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.730(7)
_cell_angle_gamma                90.0000
_cell_volume                     3674.08(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24143
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      68.22
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528.00
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_T_max  0.776

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

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            40948
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_theta_max         68.220
_diffrn_reflns_theta_min         3.518
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             6721
_reflns_number_gt                4517
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1191
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6721
_refine_ls_number_parameters     469
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0189P)²+6.1588P] 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          0.000
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.67
_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 0.0181 0.0091
;
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 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.31416(7) -0.01559(6) 1.05894(12) 0.0684(4) Uani 1 4 d . . .
Cl2 Cl 0.18479(6) -0.11495(6) 1.02147(10) 0.0515(3) Uani 1 4 d . . .
Cl3 Cl 0.31260(6) -0.13153(6) 0.89842(9) 0.0433(3) Uani 1 4 d . . .
N1 N 0.47819(17) 0.16523(16) 1.1129(2) 0.0295(7) Uani 1 4 d . . .
N2 N 0.02718(17) 0.14780(16) -0.0754(2) 0.0279(7) Uani 1 4 d . . .
C1 C 0.2759(2) 0.06634(19) 0.5822(3) 0.0252(8) Uani 1 4 d . . .
C2 C 0.2902(2) 0.13284(19) 0.6418(3) 0.0265(8) Uani 1 4 d . . .
C3 C 0.2554(2) 0.1922(2) 0.5857(3) 0.0323(9) Uani 1 4 d . . .
C4 C 0.2104(2) 0.1897(2) 0.4688(3) 0.0312(9) Uani 1 4 d . . .
C5 C 0.1984(2) 0.12726(19) 0.4065(3) 0.0249(8) Uani 1 4 d . . .
C6 C 0.2294(2) 0.06307(19) 0.4641(3) 0.0243(8) Uani 1 4 d . . .
C7 C 0.2122(2) -0.00394(19) 0.4099(3) 0.0278(9) Uani 1 4 d . . .
C8 C 0.2402(2) -0.0646(2) 0.4677(3) 0.0310(9) Uani 1 4 d . . .
C9 C 0.2877(2) -0.0620(2) 0.5834(3) 0.0315(9) Uani 1 4 d . . .
C10 C 0.3050(2) 0.00179(19) 0.6388(3) 0.0268(8) Uani 1 4 d . . .
C11 C 0.3400(2) 0.13806(18) 0.7648(3) 0.0261(8) Uani 1 4 d . . .
C12 C 0.3051(2) 0.1472(2) 0.8602(3) 0.0390(10) Uani 1 4 d . . .
C13 C 0.3501(2) 0.1560(2) 0.9734(3) 0.0354(10) Uani 1 4 d . . .
C14 C 0.4324(2) 0.15564(19) 0.9955(3) 0.0262(8) Uani 1 4 d . . .
C15 C 0.4683(2) 0.14550(19) 0.9001(3) 0.0311(9) Uani 1 4 d . . .
C16 C 0.4225(2) 0.13755(19) 0.7873(3) 0.0303(9) Uani 1 4 d . . .
C17 C 0.4567(2) 0.12497(19) 1.2060(3) 0.0265(8) Uani 1 4 d . . .
C18 C 0.4753(2) 0.0538(2) 1.2174(3) 0.0338(9) Uani 1 4 d . . .
C19 C 0.4554(2) 0.0150(2) 1.3085(4) 0.0411(10) Uani 1 4 d . . .
C20 C 0.4166(2) 0.0468(2) 1.3870(3) 0.0364(10) Uani 1 4 d . . .
C21 C 0.3978(2) 0.1177(2) 1.3754(3) 0.0334(9) Uani 1 4 d . . .
C22 C 0.4170(2) 0.1571(2) 1.2846(3) 0.0294(9) Uani 1 4 d . . .
C23 C 0.5326(2) 0.22127(18) 1.1427(3) 0.0236(8) Uani 1 4 d . . .
C24 C 0.5841(2) 0.22353(19) 1.2547(3) 0.0280(9) Uani 1 4 d . . .
C25 C 0.6379(2) 0.2781(2) 1.2853(3) 0.0338(10) Uani 1 4 d . . .
C26 C 0.6427(2) 0.3314(2) 1.2057(3) 0.0363(10) Uani 1 4 d . . .
C27 C 0.5921(2) 0.3297(2) 1.0953(3) 0.0357(10) Uani 1 4 d . . .
C28 C 0.5378(2) 0.27542(19) 1.0630(3) 0.0270(8) Uani 1 4 d . . .
C29 C 0.1530(2) 0.12827(18) 0.2808(3) 0.0246(8) Uani 1 4 d . . .
C30 C 0.1881(2) 0.11070(19) 0.1875(3) 0.0273(9) Uani 1 4 d . . .
C31 C 0.1474(2) 0.11700(19) 0.0709(3) 0.0279(9) Uani 1 4 d . . .
C32 C 0.0682(2) 0.13934(18) 0.0432(3) 0.0236(8) Uani 1 4 d . . .
C33 C 0.0319(2) 0.15318(18) 0.1368(3) 0.0266(8) Uani 1 4 d . . .
C34 C 0.0737(2) 0.14865(18) 0.2529(3) 0.0264(8) Uani 1 4 d . . .
C35 C -0.0299(2) 0.20259(18) -0.1092(3) 0.0247(8) Uani 1 4 d . . .
C36 C -0.0908(2) 0.1953(2) -0.2094(3) 0.0311(9) Uani 1 4 d . . .
C37 C -0.1467(2) 0.2483(2) -0.2417(3) 0.0363(10) Uani 1 4 d . . .
C38 C -0.1439(2) 0.3089(2) -0.1737(4) 0.0375(10) Uani 1 4 d . . .
C39 C -0.0836(2) 0.3167(2) -0.0744(3) 0.0326(9) Uani 1 4 d . . .
C40 C -0.0265(2) 0.26458(19) -0.0428(3) 0.0278(9) Uani 1 4 d . . .
C41 C 0.0485(2) 0.10557(19) -0.1657(3) 0.0241(8) Uani 1 4 d . . .
C42 C 0.0478(2) 0.0322(2) -0.1585(3) 0.0320(9) Uani 1 4 d . . .
C43 C 0.0691(2) -0.0088(2) -0.2457(3) 0.0350(9) Uani 1 4 d . . .
C44 C 0.0895(2) 0.0229(2) -0.3425(3) 0.0336(9) Uani 1 4 d . . .
C45 C 0.0901(2) 0.0958(2) -0.3503(3) 0.0308(9) Uani 1 4 d . . .
C46 C 0.0705(2) 0.1372(2) -0.2621(3) 0.0278(9) Uani 1 4 d . . .
C47 C 0.2537(2) -0.0710(2) 0.9552(4) 0.0407(10) Uani 1 4 d . . .
H3 H 0.26173 0.23523 0.62577 0.0387 Uiso 1 4 calc R . .
H4 H 0.18816 0.2313 0.43278 0.0375 Uiso 1 4 calc R . .
H7 H 0.18107 -0.00659 0.33332 0.0334 Uiso 1 4 calc R . .
H8 H 0.228 -0.10812 0.43045 0.0371 Uiso 1 4 calc R . .
H9 H 0.30719 -0.1037 0.62205 0.0378 Uiso 1 4 calc R . .
H10 H 0.33647 0.00302 0.71512 0.0322 Uiso 1 4 calc R . .
H12 H 0.25002 0.14731 0.84786 0.0468 Uiso 1 4 calc R . .
H13 H 0.32492 0.16233 1.03599 0.0424 Uiso 1 4 calc R . .
H15 H 0.52337 0.1441 0.9127 0.0373 Uiso 1 4 calc R . .
H16 H 0.44751 0.13168 0.72437 0.0364 Uiso 1 4 calc R . .
H18 H 0.50097 0.03197 1.16424 0.0405 Uiso 1 4 calc R . .
H19 H 0.46832 -0.03289 1.31666 0.0493 Uiso 1 4 calc R . .
H20 H 0.40326 0.02036 1.44767 0.0437 Uiso 1 4 calc R . .
H21 H 0.37204 0.13929 1.42879 0.0400 Uiso 1 4 calc R . .
H22 H 0.40351 0.20481 1.27621 0.0353 Uiso 1 4 calc R . .
H24 H 0.58196 0.18774 1.30923 0.0336 Uiso 1 4 calc R . .
H25 H 0.67122 0.27899 1.36032 0.0406 Uiso 1 4 calc R . .
H26 H 0.67936 0.36791 1.22604 0.0436 Uiso 1 4 calc R . .
H27 H 0.59462 0.36577 1.04143 0.0428 Uiso 1 4 calc R . .
H28 H 0.50472 0.27508 0.98772 0.0324 Uiso 1 4 calc R . .
H30 H 0.24024 0.09434 0.20391 0.0327 Uiso 1 4 calc R . .
H31 H 0.17287 0.10624 0.01018 0.0335 Uiso 1 4 calc R . .
H33 H -0.02152 0.16568 0.12098 0.0319 Uiso 1 4 calc R . .
H34 H 0.04837 0.15949 0.3137 0.0316 Uiso 1 4 calc R . .
H36 H -0.09402 0.1544 -0.25514 0.0373 Uiso 1 4 calc R . .
H37 H -0.18652 0.24315 -0.30983 0.0435 Uiso 1 4 calc R . .
H38 H -0.18226 0.34393 -0.19469 0.0450 Uiso 1 4 calc R . .
H39 H -0.0813 0.35736 -0.02826 0.0391 Uiso 1 4 calc R . .
H40 H 0.01454 0.27099 0.02341 0.0333 Uiso 1 4 calc R . .
H42 H 0.03293 0.01045 -0.09453 0.0384 Uiso 1 4 calc R . .
H43 H 0.06973 -0.05793 -0.23906 0.0419 Uiso 1 4 calc R . .
H44 H 0.10271 -0.00472 -0.40191 0.0403 Uiso 1 4 calc R . .
H45 H 0.10378 0.11732 -0.41533 0.0370 Uiso 1 4 calc R . .
H46 H 0.07209 0.18636 -0.26745 0.0334 Uiso 1 4 calc R . .
H47 H 0.22453 -0.0418 0.88981 0.0488 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C47 1.753(4) yes . .
Cl2 C47 1.758(4) yes . .
Cl3 C47 1.750(4) yes . .
N1 C14 1.424(4) yes . .
N1 C17 1.432(5) yes . .
N1 C23 1.406(4) yes . .
N2 C32 1.407(4) yes . .
N2 C35 1.422(4) yes . .
N2 C41 1.425(5) yes . .
C1 C2 1.426(5) yes . .
C1 C6 1.425(4) yes . .
C1 C10 1.420(5) yes . .
C2 C3 1.365(5) yes . .
C2 C11 1.494(4) yes . .
C3 C4 1.404(5) yes . .
C4 C5 1.373(5) yes . .
C5 C6 1.429(5) yes . .
C5 C29 1.492(4) yes . .
C6 C7 1.414(5) yes . .
C7 C8 1.359(5) yes . .
C8 C9 1.408(5) yes . .
C9 C10 1.365(5) yes . .
C11 C12 1.380(6) yes . .
C11 C16 1.391(5) yes . .
C12 C13 1.377(5) yes . .
C13 C14 1.387(5) yes . .
C14 C15 1.392(6) yes . .
C15 C16 1.377(5) yes . .
C17 C18 1.380(5) yes . .
C17 C22 1.392(5) yes . .
C18 C19 1.387(6) yes . .
C19 C20 1.378(6) yes . .
C20 C21 1.377(6) yes . .
C21 C22 1.385(6) yes . .
C23 C24 1.401(4) yes . .
C23 C28 1.393(5) yes . .
C24 C25 1.380(5) yes . .
C25 C26 1.378(6) yes . .
C26 C27 1.379(5) yes . .
C27 C28 1.383(5) yes . .
C29 C30 1.389(5) yes . .
C29 C34 1.388(5) yes . .
C30 C31 1.382(4) yes . .
C31 C32 1.398(5) yes . .
C32 C33 1.391(5) yes . .
C33 C34 1.379(5) yes . .
C35 C36 1.390(4) yes . .
C35 C40 1.393(5) yes . .
C36 C37 1.382(5) yes . .
C37 C38 1.382(6) yes . .
C38 C39 1.376(5) yes . .
C39 C40 1.383(5) yes . .
C41 C42 1.387(5) yes . .
C41 C46 1.389(5) yes . .
C42 C43 1.384(6) yes . .
C43 C44 1.382(6) yes . .
C44 C45 1.378(5) yes . .
C45 C46 1.385(5) yes . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C7 H7 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C30 H30 0.930 no . .
C31 H31 0.930 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C36 H36 0.930 no . .
C37 H37 0.930 no . .
C38 H38 0.930 no . .
C39 H39 0.930 no . .
C40 H40 0.930 no . .
C42 H42 0.930 no . .
C43 H43 0.930 no . .
C44 H44 0.930 no . .
C45 H45 0.930 no . .
C46 H46 0.930 no . .
C47 H47 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C14 N1 C17 117.9(3) yes . . .
C14 N1 C23 122.0(3) yes . . .
C17 N1 C23 118.9(3) yes . . .
C32 N2 C35 121.3(3) yes . . .
C32 N2 C41 119.7(3) yes . . .
C35 N2 C41 118.7(3) yes . . .
C2 C1 C6 120.2(3) yes . . .
C2 C1 C10 121.7(3) yes . . .
C6 C1 C10 118.1(3) yes . . .
C1 C2 C3 118.7(3) yes . . .
C1 C2 C11 121.3(3) yes . . .
C3 C2 C11 120.0(3) yes . . .
C2 C3 C4 121.6(3) yes . . .
C3 C4 C5 121.4(3) yes . . .
C4 C5 C6 119.0(3) yes . . .
C4 C5 C29 119.1(3) yes . . .
C6 C5 C29 121.9(3) yes . . .
C1 C6 C5 119.0(3) yes . . .
C1 C6 C7 118.9(3) yes . . .
C5 C6 C7 122.0(3) yes . . .
C6 C7 C8 121.1(3) yes . . .
C7 C8 C9 120.6(3) yes . . .
C8 C9 C10 119.8(3) yes . . .
C1 C10 C9 121.5(3) yes . . .
C2 C11 C12 120.6(3) yes . . .
C2 C11 C16 121.9(3) yes . . .
C12 C11 C16 117.5(3) yes . . .
C11 C12 C13 121.4(4) yes . . .
C12 C13 C14 121.0(4) yes . . .
N1 C14 C13 120.4(3) yes . . .
N1 C14 C15 121.5(3) yes . . .
C13 C14 C15 118.1(3) yes . . .
C14 C15 C16 120.3(3) yes . . .
C11 C16 C15 121.7(4) yes . . .
N1 C17 C18 119.6(3) yes . . .
N1 C17 C22 120.4(3) yes . . .
C18 C17 C22 119.9(4) yes . . .
C17 C18 C19 119.7(4) yes . . .
C18 C19 C20 120.5(4) yes . . .
C19 C20 C21 119.8(4) yes . . .
C20 C21 C22 120.3(4) yes . . .
C17 C22 C21 119.8(3) yes . . .
N1 C23 C24 120.2(3) yes . . .
N1 C23 C28 121.8(3) yes . . .
C24 C23 C28 118.0(3) yes . . .
C23 C24 C25 120.9(3) yes . . .
C24 C25 C26 120.7(3) yes . . .
C25 C26 C27 118.8(4) yes . . .
C26 C27 C28 121.4(4) yes . . .
C23 C28 C27 120.2(3) yes . . .
C5 C29 C30 121.9(3) yes . . .
C5 C29 C34 120.6(3) yes . . .
C30 C29 C34 117.5(3) yes . . .
C29 C30 C31 121.4(3) yes . . .
C30 C31 C32 120.8(3) yes . . .
N2 C32 C31 121.0(3) yes . . .
N2 C32 C33 121.4(3) yes . . .
C31 C32 C33 117.6(3) yes . . .
C32 C33 C34 121.1(3) yes . . .
C29 C34 C33 121.4(4) yes . . .
N2 C35 C36 120.5(3) yes . . .
N2 C35 C40 121.1(3) yes . . .
C36 C35 C40 118.3(3) yes . . .
C35 C36 C37 120.5(3) yes . . .
C36 C37 C38 120.6(3) yes . . .
C37 C38 C39 119.3(4) yes . . .
C38 C39 C40 120.5(3) yes . . .
C35 C40 C39 120.7(3) yes . . .
N2 C41 C42 120.4(3) yes . . .
N2 C41 C46 120.5(3) yes . . .
C42 C41 C46 119.0(3) yes . . .
C41 C42 C43 120.4(4) yes . . .
C42 C43 C44 120.3(4) yes . . .
C43 C44 C45 119.5(4) yes . . .
C44 C45 C46 120.6(4) yes . . .
C41 C46 C45 120.2(3) yes . . .
Cl1 C47 Cl2 109.9(2) yes . . .
Cl1 C47 Cl3 109.8(2) yes . . .
Cl2 C47 Cl3 111.1(2) yes . . .
C2 C3 H3 119.214 no . . .
C4 C3 H3 119.202 no . . .
C3 C4 H4 119.318 no . . .
C5 C4 H4 119.310 no . . .
C6 C7 H7 119.451 no . . .
C8 C7 H7 119.438 no . . .
C7 C8 H8 119.713 no . . .
C9 C8 H8 119.703 no . . .
C8 C9 H9 120.096 no . . .
C10 C9 H9 120.100 no . . .
C1 C10 H10 119.279 no . . .
C9 C10 H10 119.270 no . . .
C11 C12 H12 119.294 no . . .
C13 C12 H12 119.289 no . . .
C12 C13 H13 119.526 no . . .
C14 C13 H13 119.517 no . . .
C14 C15 H15 119.874 no . . .
C16 C15 H15 119.869 no . . .
C11 C16 H16 119.132 no . . .
C15 C16 H16 119.122 no . . .
C17 C18 H18 120.158 no . . .
C19 C18 H18 120.143 no . . .
C18 C19 H19 119.750 no . . .
C20 C19 H19 119.730 no . . .
C19 C20 H20 120.082 no . . .
C21 C20 H20 120.087 no . . .
C20 C21 H21 119.873 no . . .
C22 C21 H21 119.876 no . . .
C17 C22 H22 120.103 no . . .
C21 C22 H22 120.110 no . . .
C23 C24 H24 119.548 no . . .
C25 C24 H24 119.556 no . . .
C24 C25 H25 119.673 no . . .
C26 C25 H25 119.671 no . . .
C25 C26 H26 120.578 no . . .
C27 C26 H26 120.576 no . . .
C26 C27 H27 119.321 no . . .
C28 C27 H27 119.303 no . . .
C23 C28 H28 119.892 no . . .
C27 C28 H28 119.893 no . . .
C29 C30 H30 119.296 no . . .
C31 C30 H30 119.296 no . . .
C30 C31 H31 119.597 no . . .
C32 C31 H31 119.603 no . . .
C32 C33 H33 119.445 no . . .
C34 C33 H33 119.452 no . . .
C29 C34 H34 119.280 no . . .
C33 C34 H34 119.292 no . . .
C35 C36 H36 119.739 no . . .
C37 C36 H36 119.730 no . . .
C36 C37 H37 119.677 no . . .
C38 C37 H37 119.680 no . . .
C37 C38 H38 120.372 no . . .
C39 C38 H38 120.364 no . . .
C38 C39 H39 119.775 no . . .
C40 C39 H39 119.764 no . . .
C35 C40 H40 119.641 no . . .
C39 C40 H40 119.638 no . . .
C41 C42 H42 119.785 no . . .
C43 C42 H42 119.791 no . . .
C42 C43 H43 119.840 no . . .
C44 C43 H43 119.836 no . . .
C43 C44 H44 120.279 no . . .
C45 C44 H44 120.267 no . . .
C44 C45 H45 119.723 no . . .
C46 C45 H45 119.710 no . . .
C41 C46 H46 119.924 no . . .
C45 C46 H46 119.913 no . . .
Cl1 C47 H47 108.653 no . . .
Cl2 C47 H47 108.649 no . . .
Cl3 C47 H47 108.656 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C14 N1 C17 C18 75.2(4) no . . . .
C14 N1 C17 C22 -104.5(3) no . . . .
C17 N1 C14 C13 47.0(4) no . . . .
C17 N1 C14 C15 -132.9(3) no . . . .
C14 N1 C23 C24 -171.4(3) no . . . .
C14 N1 C23 C28 8.0(5) no . . . .
C23 N1 C14 C13 -120.9(3) no . . . .
C23 N1 C14 C15 59.3(5) no . . . .
C17 N1 C23 C24 20.9(5) no . . . .
C17 N1 C23 C28 -159.7(3) no . . . .
C23 N1 C17 C18 -116.6(3) no . . . .
C23 N1 C17 C22 63.6(4) no . . . .
C32 N2 C35 C36 -154.4(3) no . . . .
C32 N2 C35 C40 25.3(5) no . . . .
C35 N2 C32 C31 -144.7(3) no . . . .
C35 N2 C32 C33 35.0(5) no . . . .
C32 N2 C41 C42 56.5(4) no . . . .
C32 N2 C41 C46 -123.4(3) no . . . .
C41 N2 C32 C31 28.9(5) no . . . .
C41 N2 C32 C33 -151.5(3) no . . . .
C35 N2 C41 C42 -129.8(3) no . . . .
C35 N2 C41 C46 50.4(4) no . . . .
C41 N2 C35 C36 32.0(5) no . . . .
C41 N2 C35 C40 -148.3(3) no . . . .
C2 C1 C6 C5 0.6(5) no . . . .
C2 C1 C6 C7 -176.2(3) no . . . .
C6 C1 C2 C3 3.2(5) no . . . .
C6 C1 C2 C11 -178.8(3) no . . . .
C2 C1 C10 C9 176.6(3) no . . . .
C10 C1 C2 C3 -175.0(3) no . . . .
C10 C1 C2 C11 3.1(5) no . . . .
C6 C1 C10 C9 -1.6(5) no . . . .
C10 C1 C6 C5 178.8(3) no . . . .
C10 C1 C6 C7 2.1(5) no . . . .
C1 C2 C3 C4 -4.0(6) no . . . .
C1 C2 C11 C12 -103.5(4) no . . . .
C1 C2 C11 C16 79.8(4) no . . . .
C3 C2 C11 C12 74.5(5) no . . . .
C3 C2 C11 C16 -102.2(4) no . . . .
C11 C2 C3 C4 177.9(3) no . . . .
C2 C3 C4 C5 1.0(6) no . . . .
C3 C4 C5 C6 2.9(6) no . . . .
C3 C4 C5 C29 -177.3(3) no . . . .
C4 C5 C6 C1 -3.6(5) no . . . .
C4 C5 C6 C7 173.1(3) no . . . .
C4 C5 C29 C30 115.0(4) no . . . .
C4 C5 C29 C34 -63.4(5) no . . . .
C6 C5 C29 C30 -65.2(5) no . . . .
C6 C5 C29 C34 116.3(4) no . . . .
C29 C5 C6 C1 176.7(3) no . . . .
C29 C5 C6 C7 -6.7(5) no . . . .
C1 C6 C7 C8 -1.2(5) no . . . .
C5 C6 C7 C8 -177.8(3) no . . . .
C6 C7 C8 C9 -0.2(6) no . . . .
C7 C8 C9 C10 0.8(6) no . . . .
C8 C9 C10 C1 0.2(6) no . . . .
C2 C11 C12 C13 -176.4(3) no . . . .
C2 C11 C16 C15 177.1(3) no . . . .
C12 C11 C16 C15 0.2(5) no . . . .
C16 C11 C12 C13 0.5(5) no . . . .
C11 C12 C13 C14 -0.4(6) no . . . .
C12 C13 C14 N1 179.7(3) no . . . .
C12 C13 C14 C15 -0.5(5) no . . . .
N1 C14 C15 C16 -178.9(3) no . . . .
C13 C14 C15 C16 1.3(5) no . . . .
C14 C15 C16 C11 -1.2(5) no . . . .
N1 C17 C18 C19 179.2(2) no . . . .
N1 C17 C22 C21 -178.9(2) no . . . .
C18 C17 C22 C21 1.3(5) no . . . .
C22 C17 C18 C19 -1.1(5) no . . . .
C17 C18 C19 C20 0.6(5) no . . . .
C18 C19 C20 C21 -0.3(5) no . . . .
C19 C20 C21 C22 0.5(5) no . . . .
C20 C21 C22 C17 -1.0(5) no . . . .
N1 C23 C24 C25 179.9(3) no . . . .
N1 C23 C28 C27 -179.9(3) no . . . .
C24 C23 C28 C27 -0.5(5) no . . . .
C28 C23 C24 C25 0.5(5) no . . . .
C23 C24 C25 C26 -0.6(6) no . . . .
C24 C25 C26 C27 0.7(6) no . . . .
C25 C26 C27 C28 -0.7(6) no . . . .
C26 C27 C28 C23 0.7(6) no . . . .
C5 C29 C30 C31 -175.0(3) no . . . .
C5 C29 C34 C33 176.9(3) no . . . .
C30 C29 C34 C33 -1.7(5) no . . . .
C34 C29 C30 C31 3.5(5) no . . . .
C29 C30 C31 C32 -2.0(5) no . . . .
C30 C31 C32 N2 178.1(3) no . . . .
C30 C31 C32 C33 -1.5(5) no . . . .
N2 C32 C33 C34 -176.3(3) no . . . .
C31 C32 C33 C34 3.4(5) no . . . .
C32 C33 C34 C29 -1.8(5) no . . . .
N2 C35 C36 C37 179.5(3) no . . . .
N2 C35 C40 C39 -178.1(3) no . . . .
C36 C35 C40 C39 1.6(5) no . . . .
C40 C35 C36 C37 -0.3(5) no . . . .
C35 C36 C37 C38 -1.3(6) no . . . .
C36 C37 C38 C39 1.4(6) no . . . .
C37 C38 C39 C40 -0.1(6) no . . . .
C38 C39 C40 C35 -1.5(6) no . . . .
N2 C41 C42 C43 -179.5(3) no . . . .
N2 C41 C46 C45 -179.1(2) no . . . .
C42 C41 C46 C45 1.1(5) no . . . .
C46 C41 C42 C43 0.3(5) no . . . .
C41 C42 C43 C44 -1.6(5) no . . . .
C42 C43 C44 C45 1.4(5) no . . . .
C43 C44 C45 C46 0.0(5) no . . . .
C44 C45 C46 C41 -1.3(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
C1 C4 2.787(5) no . .
C1 C8 2.806(5) no . .
C1 C12 3.493(5) no . .
C1 C16 3.345(5) no . .
C2 C5 2.834(4) no . .
C3 C6 2.798(5) no . .
C3 C12 3.216(5) no . .
C3 C16 3.443(5) no . .
C4 C30 3.521(5) no . .
C4 C34 3.131(5) no . .
C6 C9 2.806(5) no . .
C6 C30 3.247(5) no . .
C6 C34 3.593(5) no . .
C7 C10 2.778(5) no . .
C7 C29 2.970(5) no . .
C7 C30 3.315(5) no . .
C10 C11 2.952(5) no . .
C10 C16 3.478(5) no . .
C11 C14 2.810(4) no . .
C12 C15 2.752(5) no . .
C13 C16 2.740(6) no . .
C13 C17 2.964(5) no . .
C13 C22 3.529(5) no . .
C13 C23 3.543(5) no . .
C14 C18 3.160(5) no . .
C14 C22 3.412(5) no . .
C14 C28 2.899(5) no . .
C15 C23 3.126(5) no . .
C15 C28 3.162(5) no . .
C17 C20 2.771(6) no . .
C17 C24 2.840(5) no . .
C18 C21 2.768(6) no . .
C18 C23 3.476(5) no . .
C19 C22 2.761(6) no . .
C22 C23 3.095(5) no . .
C22 C24 3.232(5) no . .
C23 C26 2.802(5) no . .
C24 C27 2.747(5) no . .
C25 C28 2.764(5) no . .
C29 C32 2.822(4) no . .
C30 C33 2.750(5) no . .
C31 C34 2.753(5) no . .
C31 C41 2.897(4) no . .
C31 C42 3.246(5) no . .
C32 C40 2.921(5) no . .
C32 C42 3.047(5) no . .
C32 C46 3.540(5) no . .
C33 C35 2.961(5) no . .
C33 C40 2.971(5) no . .
C35 C38 2.793(5) no . .
C35 C42 3.577(5) no . .
C35 C46 3.001(5) no . .
C36 C39 2.760(5) no . .
C36 C41 2.893(5) no . .
C36 C46 3.174(5) no . .
C37 C40 2.753(5) no . .
C41 C44 2.784(5) no . .
C42 C45 2.758(6) no . .
C43 C46 2.762(5) no . .
Cl1 C13 3.481(4) no . .
Cl1 C18 3.250(4) no . .
Cl1 C19 3.392(4) no . .
Cl2 C35 3.480(4) no . 3_556
Cl2 C36 3.348(4) no . 3_556
Cl3 C23 3.286(4) no . 3_657
Cl3 C24 3.275(4) no . 3_657
C1 C45 3.508(5) no . 1_556
C2 C45 3.546(5) no . 1_556
C3 C45 3.596(6) no . 1_556
C5 C21 3.544(5) no . 1_554
C6 C20 3.550(6) no . 1_554
C6 C21 3.446(5) no . 1_554
C13 Cl1 3.481(4) no . .
C18 Cl1 3.250(4) no . .
C19 Cl1 3.392(4) no . .
C20 C6 3.550(6) no . 1_556
C21 C5 3.544(5) no . 1_556
C21 C6 3.446(5) no . 1_556
C21 C28 3.507(5) no . 4_555
C23 Cl3 3.286(4) no . 3_657
C24 Cl3 3.275(4) no . 3_657
C28 C21 3.507(5) no . 4_554
C35 Cl2 3.480(4) no . 3_556
C36 Cl2 3.348(4) no . 3_556
C45 C1 3.508(5) no . 1_554
C45 C2 3.546(5) no . 1_554
C45 C3 3.596(6) no . 1_554
N1 H13 2.5995 no . .
N1 H15 2.6312 no . .
N1 H18 2.5933 no . .
N1 H22 2.6194 no . .
N1 H24 2.5987 no . .
N1 H28 2.6253 no . .
N2 H31 2.6121 no . .
N2 H33 2.6120 no . .
N2 H36 2.6069 no . .
N2 H40 2.6203 no . .
N2 H42 2.6044 no . .
N2 H46 2.6116 no . .
C1 H3 3.2434 no . .
C1 H7 3.2838 no . .
C1 H9 3.2689 no . .
C1 H12 3.5461 no . .
C1 H16 3.2945 no . .
C2 H4 3.2438 no . .
C2 H10 2.6564 no . .
C2 H12 2.6389 no . .
C2 H16 2.6725 no . .
C3 H12 3.1695 no . .
C3 H16 3.5392 no . .
C4 H34 3.0252 no . .
C5 H3 3.2487 no . .
C5 H7 2.6592 no . .
C5 H30 2.6731 no . .
C5 H34 2.6460 no . .
C6 H4 3.2556 no . .
C6 H8 3.2525 no . .
C6 H10 3.2802 no . .
C6 H30 3.1123 no . .
C7 H9 3.2375 no . .
C7 H30 3.1392 no . .
C8 H10 3.2373 no . .
C9 H7 3.2404 no . .
C10 H8 3.2339 no . .
C10 H16 3.4594 no . .
C11 H3 2.6106 no . .
C11 H10 2.6094 no . .
C11 H13 3.2367 no . .
C11 H15 3.2512 no . .
C12 H3 3.1273 no . .
C12 H10 3.3023 no . .
C12 H16 3.2093 no . .
C13 H15 3.2276 no . .
C13 H22 3.5408 no . .
C13 H28 3.4648 no . .
C14 H12 3.2380 no . .
C14 H16 3.2350 no . .
C14 H18 3.1041 no . .
C14 H22 3.5161 no . .
C14 H28 2.5872 no . .
C15 H13 3.2263 no . .
C15 H28 2.6678 no . .
C16 H3 3.5080 no . .
C16 H10 2.9664 no . .
C16 H12 3.2118 no . .
C16 H28 3.5596 no . .
C17 H13 2.7508 no . .
C17 H19 3.2303 no . .
C17 H21 3.2415 no . .
C17 H24 2.5230 no . .
C18 H13 3.5959 no . .
C18 H20 3.2395 no . .
C18 H22 3.2380 no . .
C18 H24 3.1692 no . .
C19 H21 3.2234 no . .
C20 H18 3.2386 no . .
C20 H22 3.2337 no . .
C21 H19 3.2223 no . .
C22 H13 2.9651 no . .
C22 H18 3.2400 no . .
C22 H20 3.2347 no . .
C22 H24 2.8572 no . .
C23 H15 3.0059 no . .
C23 H22 2.9936 no . .
C23 H25 3.2546 no . .
C23 H27 3.2410 no . .
C24 H22 3.2005 no . .
C24 H26 3.2367 no . .
C24 H28 3.2394 no . .
C25 H27 3.2117 no . .
C26 H24 3.2302 no . .
C26 H28 3.2418 no . .
C27 H25 3.2141 no . .
C28 H15 3.0049 no . .
C28 H24 3.2362 no . .
C28 H26 3.2465 no . .
C29 H4 2.6014 no . .
C29 H7 2.6359 no . .
C29 H31 3.2495 no . .
C29 H33 3.2456 no . .
C30 H7 2.8010 no . .
C30 H34 3.2172 no . .
C31 H33 3.2281 no . .
C31 H42 3.1525 no . .
C32 H30 3.2499 no . .
C32 H34 3.2440 no . .
C32 H40 2.6432 no . .
C32 H42 2.8970 no . .
C33 H31 3.2287 no . .
C33 H40 2.5647 no . .
C34 H4 2.9750 no . .
C34 H7 3.4808 no . .
C34 H30 3.2168 no . .
C34 H40 3.4955 no . .
C35 H33 2.7243 no . .
C35 H37 3.2428 no . .
C35 H39 3.2489 no . .
C35 H46 2.8221 no . .
C36 H38 3.2411 no . .
C36 H40 3.2311 no . .
C36 H46 3.0362 no . .
C37 H39 3.2207 no . .
C38 H36 3.2372 no . .
C38 H40 3.2305 no . .
C39 H37 3.2191 no . .
C40 H33 2.6469 no . .
C40 H36 3.2320 no . .
C40 H38 3.2359 no . .
C41 H31 2.6120 no . .
C41 H36 2.6176 no . .
C41 H43 3.2411 no . .
C41 H45 3.2411 no . .
C42 H31 2.9255 no . .
C42 H36 3.3694 no . .
C42 H44 3.2385 no . .
C42 H46 3.2333 no . .
C43 H45 3.2229 no . .
C44 H42 3.2353 no . .
C44 H46 3.2355 no . .
C45 H43 3.2230 no . .
C46 H31 3.3059 no . .
C46 H36 2.8776 no . .
C46 H42 3.2330 no . .
C46 H44 3.2388 no . .
H3 H4 2.3132 no . .
H3 H12 3.1014 no . .
H4 H34 2.8444 no . .
H7 H8 2.2773 no . .
H7 H30 2.7537 no . .
H8 H9 2.3348 no . .
H9 H10 2.2865 no . .
H10 H16 3.0802 no . .
H12 H13 2.2905 no . .
H13 H22 2.9224 no . .
H15 H16 2.2928 no . .
H15 H28 2.6619 no . .
H18 H19 2.3153 no . .
H18 H24 3.5171 no . .
H19 H20 2.3057 no . .
H20 H21 2.3067 no . .
H21 H22 2.3151 no . .
H22 H24 3.0366 no . .
H24 H25 2.2991 no . .
H25 H26 2.3113 no . .
H26 H27 2.3073 no . .
H27 H28 2.3015 no . .
H30 H31 2.2967 no . .
H31 H42 3.0462 no . .
H33 H34 2.2917 no . .
H33 H40 2.4327 no . .
H36 H37 2.3040 no . .
H36 H46 2.9642 no . .
H37 H38 2.3131 no . .
H38 H39 2.3083 no . .
H39 H40 2.3052 no . .
H42 H43 2.3087 no . .
H43 H44 2.3134 no . .
H44 H45 2.3080 no . .
H45 H46 2.3094 no . .
Cl1 H13 3.3755 no . .
Cl1 H18 3.3102 no . .
Cl1 H19 3.5464 no . .
Cl1 H26 3.3023 no . 2_647
Cl1 H30 3.1119 no . 1_556
Cl1 H31 3.3081 no . 1_556
Cl2 H25 3.2487 no . 2_647
Cl2 H26 3.3337 no . 2_647
Cl2 H33 3.0867 no . 3_556
Cl2 H36 3.4898 no . 3_556
Cl2 H42 3.5664 no . 1_556
Cl2 H43 3.3976 no . 1_556
Cl3 H9 3.2202 no . .
Cl3 H10 3.3901 no . .
Cl3 H15 3.1812 no . 3_657
Cl3 H24 3.4831 no . 3_657
Cl3 H25 3.2203 no . 2_647
Cl3 H37 3.2240 no . 2_545
Cl3 H38 2.9142 no . 2_545
N2 H4 3.5802 no . 4_554
C1 H20 3.0852 no . 1_554
C1 H21 3.0162 no . 1_554
C1 H44 3.3180 no . 1_556
C1 H45 3.1287 no . 1_556
C2 H21 3.1005 no . 1_554
C2 H45 3.1534 no . 1_556
C3 H13 3.0998 no . 4_554
C3 H21 3.1540 no . 1_554
C3 H22 3.5619 no . 4_554
C3 H45 2.9722 no . 1_556
C4 H12 3.5069 no . 4_554
C4 H13 3.4100 no . 4_554
C4 H21 3.0787 no . 1_554
C4 H45 2.8522 no . 1_556
C5 H21 2.9609 no . 1_554
C5 H45 2.9033 no . 1_556
C6 H20 3.1527 no . 1_554
C6 H21 2.9558 no . 1_554
C6 H44 3.2120 no . 1_556
C6 H45 3.0051 no . 1_556
C7 H20 3.2630 no . 1_554
C7 H44 3.1816 no . 1_556
C8 H20 3.2905 no . 1_554
C8 H26 3.1526 no . 2_646
C8 H27 3.1619 no . 2_646
C8 H36 3.5428 no . 3_555
C8 H38 3.4689 no . 2_545
C8 H39 3.3220 no . 2_545
C8 H44 3.2809 no . 1_556
C9 H20 3.2003 no . 1_554
C9 H24 3.3165 no . 3_657
C9 H27 3.0596 no . 2_646
C9 H38 3.0247 no . 2_545
C9 H44 3.4107 no . 1_556
C10 H20 3.0885 no . 1_554
C10 H44 3.4209 no . 1_556
C10 H47 3.5794 no . .
C11 H22 3.1532 no . 4_554
C12 H4 3.2839 no . 4_555
C12 H22 3.5153 no . 4_554
C12 H31 3.2495 no . 1_556
C13 H3 3.2902 no . 4_555
C13 H4 3.4606 no . 4_555
C13 H31 3.3158 no . 1_556
C15 H18 3.4958 no . 3_657
C15 H22 3.2517 no . 4_554
C16 H18 3.4583 no . 3_657
C16 H19 3.1448 no . 3_657
C16 H22 2.9918 no . 4_554
C18 H10 3.3471 no . 3_657
C19 H16 3.2999 no . 3_657
C19 H20 3.3642 no . 3_658
C19 H26 3.5860 no . 2_647
C19 H27 3.5132 no . 2_647
C20 H19 3.5718 no . 3_658
C20 H20 3.5079 no . 3_658
C20 H27 3.5289 no . 2_647
C20 H27 3.5964 no . 4_555
C20 H30 3.4237 no . 1_556
C21 H27 3.5289 no . 4_555
C21 H28 2.8509 no . 4_555
C21 H30 3.0248 no . 1_556
C22 H3 3.5384 no . 4_555
C22 H28 2.8071 no . 4_555
C22 H30 3.2143 no . 1_556
C23 H16 3.3700 no . 4_555
C24 H9 3.0801 no . 3_657
C24 H15 3.3936 no . 4_555
C24 H16 3.5746 no . 4_555
C24 H28 3.2811 no . 4_555
C25 H9 3.5258 no . 3_657
C25 H15 3.0847 no . 4_555
C25 H37 3.4685 no . 4_656
C26 H8 3.2114 no . 2_656
C26 H15 3.5158 no . 4_555
C26 H16 3.4932 no . 4_555
C26 H19 3.1738 no . 2_657
C26 H37 3.3074 no . 4_656
C27 H8 3.3930 no . 2_656
C27 H9 3.5836 no . 2_656
C27 H16 3.2614 no . 4_555
C27 H19 3.0523 no . 2_657
C27 H24 3.2905 no . 4_554
C28 H16 3.2049 no . 4_555
C28 H21 3.3514 no . 4_554
C28 H24 3.2649 no . 4_554
C30 H3 3.3125 no . 4_554
C30 H13 3.3792 no . 1_554
C31 H3 3.3943 no . 4_554
C31 H4 3.4258 no . 4_554
C31 H12 3.4841 no . 1_554
C31 H13 3.2919 no . 1_554
C32 H42 3.4417 no . 3_555
C33 H42 3.2833 no . 3_555
C33 H43 2.9357 no . 3_555
C33 H46 3.2454 no . 4_555
C34 H43 2.9859 no . 3_555
C34 H46 3.1212 no . 4_555
C35 H34 3.1501 no . 4_554
C36 H8 3.4900 no . 3_555
C37 H8 3.5185 no . 3_555
C37 H33 3.3671 no . 4_554
C38 H9 3.4303 no . 2_555
C38 H33 3.5417 no . 4_554
C38 H34 3.4066 no . 4_554
C38 H43 3.0890 no . 2_554
C39 H8 3.5807 no . 2_555
C39 H34 2.8929 no . 4_554
C39 H43 3.2454 no . 2_554
C39 H44 3.3900 no . 2_554
C39 H45 3.5746 no . 4_555
C40 H34 2.7245 no . 4_554
C40 H45 3.2769 no . 4_555
C40 H46 3.3926 no . 4_555
C41 H12 3.5358 no . 1_554
C42 H42 3.5985 no . 3_555
C42 H47 3.2889 no . 1_554
C43 H33 3.4696 no . 3_555
C43 H34 3.4805 no . 3_555
C43 H38 3.5503 no . 2_544
C43 H47 2.8612 no . 1_554
C44 H39 3.4519 no . 2_544
C44 H47 3.3735 no . 1_554
C45 H12 3.3212 no . 1_554
C45 H39 3.3300 no . 4_554
C45 H40 3.0518 no . 4_554
C46 H12 3.0853 no . 1_554
C46 H39 3.5775 no . 4_554
C46 H40 3.0048 no . 4_554
C47 H38 3.3960 no . 2_545
C47 H43 3.4708 no . 1_556
H3 C13 3.2902 no . 4_554
H3 C22 3.5384 no . 4_554
H3 C30 3.3125 no . 4_555
H3 C31 3.3943 no . 4_555
H3 H13 2.5500 no . 4_554
H3 H22 2.9018 no . 4_554
H3 H30 3.3824 no . 4_555
H3 H31 3.4902 no . 4_555
H3 H45 3.4696 no . 1_556
H4 N2 3.5802 no . 4_555
H4 C12 3.2839 no . 4_554
H4 C13 3.4606 no . 4_554
H4 C31 3.4258 no . 4_555
H4 H12 2.7950 no . 4_554
H4 H13 3.1279 no . 4_554
H4 H31 3.2201 no . 4_555
H4 H40 3.3865 no . 4_555
H4 H45 3.3105 no . 1_556
H4 H46 3.1218 no . 4_555
H7 H26 3.5513 no . 2_646
H7 H36 3.2021 no . 3_555
H8 C26 3.2114 no . 2_646
H8 C27 3.3930 no . 2_646
H8 C36 3.4900 no . 3_555
H8 C37 3.5185 no . 3_555
H8 C39 3.5807 no . 2_545
H8 H26 2.7043 no . 2_646
H8 H27 3.0473 no . 2_646
H8 H36 2.8559 no . 3_555
H8 H37 2.9169 no . 3_555
H8 H38 3.4416 no . 2_545
H8 H39 3.0626 no . 2_545
H9 Cl3 3.2202 no . .
H9 C24 3.0801 no . 3_657
H9 C25 3.5258 no . 3_657
H9 C27 3.5836 no . 2_646
H9 C38 3.4303 no . 2_545
H9 H24 2.4773 no . 3_657
H9 H25 3.3292 no . 3_657
H9 H27 2.8622 no . 2_646
H9 H38 2.6705 no . 2_545
H10 Cl3 3.3901 no . .
H10 C18 3.3471 no . 3_657
H10 H18 2.9209 no . 3_657
H10 H19 3.5149 no . 3_657
H10 H20 3.5463 no . 1_554
H10 H47 3.2018 no . .
H12 C4 3.5069 no . 4_555
H12 C31 3.4841 no . 1_556
H12 C41 3.5358 no . 1_556
H12 C45 3.3212 no . 1_556
H12 C46 3.0853 no . 1_556
H12 H4 2.7950 no . 4_555
H12 H31 2.6458 no . 1_556
H12 H45 3.5457 no . 1_556
H12 H46 3.1544 no . 1_556
H13 Cl1 3.3755 no . .
H13 C3 3.0998 no . 4_555
H13 C4 3.4100 no . 4_555
H13 C30 3.3792 no . 1_556
H13 C31 3.2919 no . 1_556
H13 H3 2.5500 no . 4_555
H13 H4 3.1279 no . 4_555
H13 H30 2.9673 no . 1_556
H13 H31 2.7845 no . 1_556
H15 Cl3 3.1812 no . 3_657
H15 C24 3.3936 no . 4_554
H15 C25 3.0847 no . 4_554
H15 C26 3.5158 no . 4_554
H15 H18 3.4406 no . 3_657
H15 H19 3.4098 no . 3_657
H15 H25 3.1094 no . 4_554
H16 C19 3.2999 no . 3_657
H16 C23 3.3700 no . 4_554
H16 C24 3.5746 no . 4_554
H16 C26 3.4932 no . 4_554
H16 C27 3.2614 no . 4_554
H16 C28 3.2049 no . 4_554
H16 H18 3.3879 no . 3_657
H16 H19 2.4727 no . 3_657
H16 H21 3.3825 no . 1_554
H16 H22 3.2639 no . 4_554
H16 H28 3.5710 no . 4_554
H18 Cl1 3.3102 no . .
H18 C15 3.4958 no . 3_657
H18 C16 3.4583 no . 3_657
H18 H10 2.9209 no . 3_657
H18 H15 3.4406 no . 3_657
H18 H16 3.3879 no . 3_657
H19 Cl1 3.5464 no . .
H19 C16 3.1448 no . 3_657
H19 C20 3.5718 no . 3_658
H19 C26 3.1738 no . 2_647
H19 C27 3.0523 no . 2_647
H19 H10 3.5149 no . 3_657
H19 H15 3.4098 no . 3_657
H19 H16 2.4727 no . 3_657
H19 H20 3.1203 no . 3_658
H19 H26 3.1130 no . 2_647
H19 H27 2.8837 no . 2_647
H20 C1 3.0852 no . 1_556
H20 C6 3.1527 no . 1_556
H20 C7 3.2630 no . 1_556
H20 C8 3.2905 no . 1_556
H20 C9 3.2003 no . 1_556
H20 C10 3.0885 no . 1_556
H20 C19 3.3642 no . 3_658
H20 C20 3.5079 no . 3_658
H20 H10 3.5463 no . 1_556
H20 H19 3.1203 no . 3_658
H20 H20 3.3807 no . 3_658
H20 H27 2.9191 no . 2_647
H21 C1 3.0162 no . 1_556
H21 C2 3.1005 no . 1_556
H21 C3 3.1540 no . 1_556
H21 C4 3.0787 no . 1_556
H21 C5 2.9609 no . 1_556
H21 C6 2.9558 no . 1_556
H21 C28 3.3514 no . 4_555
H21 H16 3.3825 no . 1_556
H21 H28 2.7627 no . 4_555
H21 H30 3.1705 no . 1_556
H22 C3 3.5619 no . 4_555
H22 C11 3.1532 no . 4_555
H22 C12 3.5153 no . 4_555
H22 C15 3.2517 no . 4_555
H22 C16 2.9918 no . 4_555
H22 H3 2.9018 no . 4_555
H22 H16 3.2639 no . 4_555
H22 H28 2.7013 no . 4_555
H22 H30 3.4566 no . 1_556
H24 Cl3 3.4831 no . 3_657
H24 C9 3.3165 no . 3_657
H24 C27 3.2905 no . 4_555
H24 C28 3.2649 no . 4_555
H24 H9 2.4773 no . 3_657
H24 H27 2.8320 no . 4_555
H24 H28 2.7829 no . 4_555
H25 Cl2 3.2487 no . 2_657
H25 Cl3 3.2203 no . 2_657
H25 H9 3.3292 no . 3_657
H25 H15 3.1094 no . 4_555
H25 H37 3.4940 no . 4_656
H25 H38 3.5902 no . 4_656
H26 Cl1 3.3023 no . 2_657
H26 Cl2 3.3337 no . 2_657
H26 C8 3.1526 no . 2_656
H26 C19 3.5860 no . 2_657
H26 H7 3.5513 no . 2_656
H26 H8 2.7043 no . 2_656
H26 H19 3.1130 no . 2_657
H26 H37 3.2165 no . 4_656
H27 C8 3.1619 no . 2_656
H27 C9 3.0596 no . 2_656
H27 C19 3.5132 no . 2_657
H27 C20 3.5289 no . 2_657
H27 C20 3.5964 no . 4_554
H27 C21 3.5289 no . 4_554
H27 H8 3.0473 no . 2_656
H27 H9 2.8622 no . 2_656
H27 H19 2.8837 no . 2_657
H27 H20 2.9191 no . 2_657
H27 H24 2.8320 no . 4_554
H28 C21 2.8509 no . 4_554
H28 C22 2.8071 no . 4_554
H28 C24 3.2811 no . 4_554
H28 H16 3.5710 no . 4_555
H28 H21 2.7627 no . 4_554
H28 H22 2.7013 no . 4_554
H28 H24 2.7829 no . 4_554
H30 Cl1 3.1119 no . 1_554
H30 C20 3.4237 no . 1_554
H30 C21 3.0248 no . 1_554
H30 C22 3.2143 no . 1_554
H30 H3 3.3824 no . 4_554
H30 H13 2.9673 no . 1_554
H30 H21 3.1705 no . 1_554
H30 H22 3.4566 no . 1_554
H31 Cl1 3.3081 no . 1_554
H31 C12 3.2495 no . 1_554
H31 C13 3.3158 no . 1_554
H31 H3 3.4902 no . 4_554
H31 H4 3.2201 no . 4_554
H31 H12 2.6458 no . 1_554
H31 H13 2.7845 no . 1_554
H31 H47 3.3288 no . 1_554
H33 Cl2 3.0867 no . 3_556
H33 C37 3.3671 no . 4_555
H33 C38 3.5417 no . 4_555
H33 C43 3.4696 no . 3_555
H33 H37 3.5660 no . 4_555
H33 H42 3.3388 no . 3_555
H33 H43 2.6816 no . 3_555
H33 H46 3.3391 no . 4_555
H34 C35 3.1501 no . 4_555
H34 C38 3.4066 no . 4_555
H34 C39 2.8929 no . 4_555
H34 C40 2.7245 no . 4_555
H34 C43 3.4805 no . 3_555
H34 H39 3.2025 no . 4_555
H34 H40 2.9271 no . 4_555
H34 H43 2.7924 no . 3_555
H34 H45 3.1699 no . 1_556
H34 H46 3.1106 no . 4_555
H36 Cl2 3.4898 no . 3_556
H36 C8 3.5428 no . 3_555
H36 H7 3.2021 no . 3_555
H36 H8 2.8559 no . 3_555
H36 H39 3.2219 no . 4_554
H37 Cl3 3.2240 no . 2_555
H37 C25 3.4685 no . 4_453
H37 C26 3.3074 no . 4_453
H37 H8 2.9169 no . 3_555
H37 H25 3.4940 no . 4_453
H37 H26 3.2165 no . 4_453
H37 H33 3.5660 no . 4_554
H38 Cl3 2.9142 no . 2_555
H38 C8 3.4689 no . 2_555
H38 C9 3.0247 no . 2_555
H38 C43 3.5503 no . 2_554
H38 C47 3.3960 no . 2_555
H38 H8 3.4416 no . 2_555
H38 H9 2.6705 no . 2_555
H38 H25 3.5902 no . 4_453
H38 H43 2.9060 no . 2_554
H38 H44 3.2575 no . 2_554
H38 H47 3.0898 no . 2_555
H39 C8 3.3220 no . 2_555
H39 C44 3.4519 no . 2_554
H39 C45 3.3300 no . 4_555
H39 C46 3.5775 no . 4_555
H39 H8 3.0626 no . 2_555
H39 H34 3.2025 no . 4_554
H39 H36 3.2219 no . 4_555
H39 H43 3.1737 no . 2_554
H39 H44 2.7254 no . 2_554
H39 H45 3.2098 no . 4_555
H40 C45 3.0518 no . 4_555
H40 C46 3.0048 no . 4_555
H40 H4 3.3865 no . 4_554
H40 H34 2.9271 no . 4_554
H40 H45 2.6143 no . 4_555
H40 H46 2.5350 no . 4_555
H42 Cl2 3.5664 no . 1_554
H42 C32 3.4417 no . 3_555
H42 C33 3.2833 no . 3_555
H42 C42 3.5985 no . 3_555
H42 H33 3.3388 no . 3_555
H42 H42 2.7064 no . 3_555
H42 H47 3.4941 no . 1_554
H43 Cl2 3.3976 no . 1_554
H43 C33 2.9357 no . 3_555
H43 C34 2.9859 no . 3_555
H43 C38 3.0890 no . 2_544
H43 C39 3.2454 no . 2_544
H43 C47 3.4708 no . 1_554
H43 H33 2.6816 no . 3_555
H43 H34 2.7924 no . 3_555
H43 H38 2.9060 no . 2_544
H43 H39 3.1737 no . 2_544
H43 H47 2.7749 no . 1_554
H44 C1 3.3180 no . 1_554
H44 C6 3.2120 no . 1_554
H44 C7 3.1816 no . 1_554
H44 C8 3.2809 no . 1_554
H44 C9 3.4107 no . 1_554
H44 C10 3.4209 no . 1_554
H44 C39 3.3900 no . 2_544
H44 H38 3.2575 no . 2_544
H44 H39 2.7254 no . 2_544
H45 C1 3.1287 no . 1_554
H45 C2 3.1534 no . 1_554
H45 C3 2.9722 no . 1_554
H45 C4 2.8522 no . 1_554
H45 C5 2.9033 no . 1_554
H45 C6 3.0051 no . 1_554
H45 C39 3.5746 no . 4_554
H45 C40 3.2769 no . 4_554
H45 H3 3.4696 no . 1_554
H45 H4 3.3105 no . 1_554
H45 H12 3.5457 no . 1_554
H45 H34 3.1699 no . 1_554
H45 H39 3.2098 no . 4_554
H45 H40 2.6143 no . 4_554
H46 C33 3.2454 no . 4_554
H46 C34 3.1212 no . 4_554
H46 C40 3.3926 no . 4_554
H46 H4 3.1218 no . 4_554
H46 H12 3.1544 no . 1_554
H46 H33 3.3391 no . 4_554
H46 H34 3.1106 no . 4_554
H46 H40 2.5350 no . 4_554
H47 C10 3.5794 no . .
H47 C42 3.2889 no . 1_556
H47 C43 2.8612 no . 1_556
H47 C44 3.3735 no . 1_556
H47 H10 3.2018 no . .
H47 H31 3.3288 no . 1_556
H47 H38 3.0898 no . 2_545
H47 H42 3.4941 no . 1_556
H47 H43 2.7749 no . 1_556

#==============================================================================

#==============================================================================
# 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
#==============================================================================
####################################################################### 
# 
# 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_ishi-i1605f
_database_code_depnum_ccdc_archive 'CCDC 1869913'
loop_
_audit_author_name
_audit_author_address
'Tsutomu Ishi-i'
;National Institute of Technology, Kurume College
Japan
;
_audit_update_record             
;
2018-09-26 deposited with the CCDC.	2019-02-25 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C83 H59 Cl3 N10 S2'
_chemical_formula_moiety         '2(C41 H29 N5 S), C H Cl3'
_chemical_formula_weight         1366.92
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.007(4)
_cell_length_b                   15.858(6)
_cell_length_c                   22.656(7)
_cell_angle_alpha                71.126(18)
_cell_angle_beta                 79.22(3)
_cell_angle_gamma                87.40(4)
_cell_volume                     3342(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11061
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.65
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420.00
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.995

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

_diffrn_ambient_temperature      123
_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 14.222
_diffrn_reflns_number            40467
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_theta_max         27.339
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             14643
_reflns_number_gt                9169
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.1244
_refine_ls_wR_factor_ref         0.3140
_refine_ls_wR_factor_gt          0.2706
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14643
_refine_ls_number_parameters     883
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1254P)²+7.6764P] 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          0.000
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.77
_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
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
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)
;
Cl Cl 0.1484 0.1585
;
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)
;

#==============================================================================
# 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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.2332(2) 0.51151(13) 0.04861(9) 0.0709(6) Uani 1 2 d . . .
Cl2 Cl 0.36234(18) 0.43167(12) -0.04609(10) 0.0666(6) Uani 1 2 d . . .
Cl3 Cl 0.14220(18) 0.55630(12) -0.07226(8) 0.0591(5) Uani 1 2 d . . .
S1 S -0.20375(18) 0.02454(10) 0.07281(7) 0.0426(4) Uani 1 2 d . . .
S2 S 0.25130(14) 0.04405(9) 0.07675(6) 0.0306(3) Uani 1 2 d . . .
N1 N -0.1427(5) 0.0878(3) 0.1055(2) 0.0356(11) Uani 1 2 d . . .
N2 N -0.1489(5) 0.0756(3) -0.0017(2) 0.0362(11) Uani 1 2 d . . .
N3 N 0.0791(5) 0.2800(3) 0.0099(2) 0.0358(11) Uani 1 2 d . . .
N4 N -0.0140(5) 0.1924(3) -0.3072(2) 0.0293(10) Uani 1 2 d . . .
N5 N 0.0085(5) 0.3216(3) 0.2855(2) 0.0303(10) Uani 1 2 d . . .
N6 N 0.3242(4) 0.0836(3) 0.0032(2) 0.0278(9) Uani 1 2 d . . .
N7 N 0.3270(5) 0.1012(3) 0.1083(2) 0.0288(10) Uani 1 2 d . . .
N8 N 0.5801(5) 0.2646(3) -0.0485(2) 0.0414(12) Uani 1 2 d . . .
N9 N 0.5019(5) 0.3098(3) 0.29361(19) 0.0302(10) Uani 1 2 d . . .
N10 N 0.4820(5) 0.1901(3) -0.30418(19) 0.0292(10) Uani 1 2 d . . .
C1 C -0.0727(5) 0.1549(3) 0.0569(2) 0.0289(11) Uani 1 2 d . . .
C2 C -0.0756(6) 0.1479(3) -0.0044(3) 0.0296(11) Uani 1 2 d . . .
C3 C 0.0014(5) 0.2108(3) -0.0600(2) 0.0266(11) Uani 1 2 d . . .
C4 C 0.0757(5) 0.2729(3) -0.0487(2) 0.0279(11) Uani 1 2 d . . .
C5 C 0.0054(5) 0.2254(3) 0.0625(2) 0.0283(11) Uani 1 2 d . . .
C6 C -0.0035(5) 0.2109(3) -0.1253(2) 0.0260(11) Uani 1 2 d . . .
C7 C -0.1249(5) 0.1908(3) -0.1414(2) 0.0268(11) Uani 1 2 d . . .
C8 C -0.1292(5) 0.1896(3) -0.2015(2) 0.0270(11) Uani 1 2 d . . .
C9 C -0.0109(5) 0.2052(3) -0.2481(2) 0.0266(11) Uani 1 2 d . . .
C10 C 0.1098(5) 0.2297(3) -0.2341(2) 0.0260(11) Uani 1 2 d . . .
C11 C 0.1133(5) 0.2322(3) -0.1738(2) 0.0267(11) Uani 1 2 d . . .
C12 C -0.0728(5) 0.1101(3) -0.3051(2) 0.0270(11) Uani 1 2 d . . .
C13 C -0.0655(5) 0.0329(3) -0.2533(2) 0.0288(11) Uani 1 2 d . . .
C14 C -0.1287(6) -0.0462(3) -0.2480(3) 0.0325(12) Uani 1 2 d . . .
C15 C -0.1949(6) -0.0513(4) -0.2953(3) 0.0372(13) Uani 1 2 d . . .
C16 C -0.1995(6) 0.0241(4) -0.3479(3) 0.0346(13) Uani 1 2 d . . .
C17 C -0.1415(6) 0.1042(3) -0.3529(3) 0.0317(12) Uani 1 2 d . . .
C18 C 0.0436(5) 0.2575(3) -0.3654(2) 0.0270(11) Uani 1 2 d . . .
C19 C 0.1030(6) 0.2337(4) -0.4190(3) 0.0372(13) Uani 1 2 d . . .
C20 C 0.1506(6) 0.2987(4) -0.4771(3) 0.0361(13) Uani 1 2 d . . .
C21 C 0.1440(6) 0.3889(4) -0.4817(3) 0.0348(13) Uani 1 2 d . . .
C22 C 0.0899(6) 0.4126(4) -0.4277(3) 0.0340(12) Uani 1 2 d . . .
C23 C 0.0402(5) 0.3480(3) -0.3707(2) 0.0266(11) Uani 1 2 d . . .
C24 C 0.0059(5) 0.2424(3) 0.1228(2) 0.0250(10) Uani 1 2 d . . .
C25 C 0.1245(5) 0.2774(3) 0.1321(2) 0.0264(11) Uani 1 2 d . . .
C26 C 0.1274(6) 0.2995(3) 0.1863(2) 0.0291(11) Uani 1 2 d . . .
C27 C 0.0074(5) 0.2919(3) 0.2323(2) 0.0264(11) Uani 1 2 d . . .
C28 C -0.1100(5) 0.2547(3) 0.2242(2) 0.0276(11) Uani 1 2 d . . .
C29 C -0.1102(6) 0.2296(3) 0.1707(2) 0.0279(11) Uani 1 2 d . . .
C30 C -0.0548(5) 0.2678(4) 0.3472(2) 0.0283(11) Uani 1 2 d . . .
C31 C -0.1186(6) 0.3065(4) 0.3931(3) 0.0385(14) Uani 1 2 d . . .
C32 C -0.1719(6) 0.2528(5) 0.4541(3) 0.0451(15) Uani 1 2 d . . .
C33 C -0.1682(6) 0.1599(5) 0.4707(3) 0.0443(15) Uani 1 2 d . . .
C34 C -0.1104(6) 0.1213(4) 0.4251(3) 0.0378(13) Uani 1 2 d . . .
C35 C -0.0541(5) 0.1743(3) 0.3640(2) 0.0288(11) Uani 1 2 d . . .
C36 C 0.0752(5) 0.4045(4) 0.2753(3) 0.0315(12) Uani 1 2 d . . .
C37 C 0.0766(6) 0.4739(4) 0.2176(3) 0.0377(13) Uani 1 2 d . . .
C38 C 0.1430(6) 0.5549(4) 0.2068(3) 0.0456(16) Uani 1 2 d . . .
C39 C 0.2072(6) 0.5681(4) 0.2514(3) 0.0458(16) Uani 1 2 d . . .
C40 C 0.2059(6) 0.4995(4) 0.3089(3) 0.0441(15) Uani 1 2 d . . .
C41 C 0.1420(6) 0.4176(4) 0.3208(3) 0.0372(13) Uani 1 2 d . . .
C42 C 0.4160(5) 0.1461(3) 0.0007(2) 0.0272(11) Uani 1 2 d . . .
C43 C 0.4172(5) 0.1570(3) 0.0611(2) 0.0261(11) Uani 1 2 d . . .
C44 C 0.5024(5) 0.2246(3) 0.0650(2) 0.0286(11) Uani 1 2 d . . .
C45 C 0.5802(5) 0.2742(3) 0.0103(2) 0.0272(11) Uani 1 2 d . . .
C46 C 0.5014(5) 0.2030(3) -0.0559(2) 0.0260(11) Uani 1 2 d . . .
C47 C 0.5012(5) 0.2450(3) 0.1247(2) 0.0261(11) Uani 1 2 d . . .
C48 C 0.4988(6) 0.1791(4) 0.1835(3) 0.0327(12) Uani 1 2 d . . .
C49 C 0.5008(5) 0.2001(3) 0.2386(2) 0.0266(11) Uani 1 2 d . . .
C50 C 0.4995(5) 0.2904(3) 0.2374(2) 0.0263(11) Uani 1 2 d . . .
C51 C 0.4983(6) 0.3564(4) 0.1787(3) 0.0322(12) Uani 1 2 d . . .
C52 C 0.4994(6) 0.3348(4) 0.1237(3) 0.0314(12) Uani 1 2 d . . .
C53 C 0.4466(5) 0.2433(3) 0.3535(2) 0.0271(11) Uani 1 2 d . . .
C54 C 0.5282(6) 0.2121(4) 0.4003(3) 0.0325(12) Uani 1 2 d . . .
C55 C 0.4727(6) 0.1503(4) 0.4585(3) 0.0345(13) Uani 1 2 d . . .
C56 C 0.3408(6) 0.1170(4) 0.4704(3) 0.0343(13) Uani 1 2 d . . .
C57 C 0.2620(6) 0.1481(4) 0.4233(3) 0.0341(12) Uani 1 2 d . . .
C58 C 0.3143(5) 0.2111(3) 0.3654(2) 0.0297(11) Uani 1 2 d . . .
C59 C 0.5654(5) 0.3876(3) 0.2956(2) 0.0275(11) Uani 1 2 d . . .
C60 C 0.6741(6) 0.4323(4) 0.2483(3) 0.0357(13) Uani 1 2 d . . .
C61 C 0.7359(6) 0.5071(4) 0.2526(3) 0.0381(14) Uani 1 2 d . . .
C62 C 0.6931(6) 0.5360(4) 0.3052(3) 0.0394(14) Uani 1 2 d . . .
C63 C 0.5853(6) 0.4921(4) 0.3515(3) 0.0352(13) Uani 1 2 d . . .
C64 C 0.5217(6) 0.4199(4) 0.3464(3) 0.0335(12) Uani 1 2 d . . .
C65 C 0.5001(5) 0.1989(3) -0.1203(2) 0.0266(11) Uani 1 2 d . . .
C66 C 0.5013(5) 0.1167(4) -0.1318(2) 0.0305(12) Uani 1 2 d . . .
C67 C 0.5002(5) 0.1131(3) -0.1926(2) 0.0299(11) Uani 1 2 d . . .
C68 C 0.4927(5) 0.1927(3) -0.2432(2) 0.0272(11) Uani 1 2 d . . .
C69 C 0.4913(5) 0.2748(3) -0.2315(2) 0.0278(11) Uani 1 2 d . . .
C70 C 0.4984(5) 0.2777(3) -0.1715(2) 0.0273(11) Uani 1 2 d . . .
C71 C 0.4276(5) 0.1146(3) -0.3128(2) 0.0261(11) Uani 1 2 d . . .
C72 C 0.3183(6) 0.0638(3) -0.2705(3) 0.0320(12) Uani 1 2 d . . .
C73 C 0.2668(6) -0.0094(4) -0.2807(3) 0.0341(13) Uani 1 2 d . . .
C74 C 0.3218(6) -0.0331(4) -0.3339(3) 0.0388(14) Uani 1 2 d . . .
C75 C 0.4284(6) 0.0171(4) -0.3768(3) 0.0352(13) Uani 1 2 d . . .
C76 C 0.4821(6) 0.0899(4) -0.3666(3) 0.0309(12) Uani 1 2 d . . .
C77 C 0.5338(6) 0.2642(3) -0.3597(2) 0.0271(11) Uani 1 2 d . . .
C78 C 0.4537(5) 0.2988(3) -0.4068(2) 0.0286(11) Uani 1 2 d . . .
C79 C 0.5053(6) 0.3666(4) -0.4619(3) 0.0325(12) Uani 1 2 d . . .
C80 C 0.6331(6) 0.4038(3) -0.4700(3) 0.0312(12) Uani 1 2 d . . .
C81 C 0.7124(6) 0.3715(3) -0.4228(2) 0.0298(11) Uani 1 2 d . . .
C82 C 0.6624(5) 0.3014(3) -0.3676(2) 0.0258(11) Uani 1 2 d . . .
C83 C 0.2085(7) 0.4721(4) -0.0140(3) 0.0504(17) Uani 1 2 d . . .
H4 H 0.12922 0.31456 -0.08448 0.0334 Uiso 1 2 calc R . .
H7 H -0.20552 0.17779 -0.11009 0.0321 Uiso 1 2 calc R . .
H8 H -0.21315 0.17816 -0.21148 0.0324 Uiso 1 2 calc R . .
H10 H 0.18919 0.24457 -0.26606 0.0312 Uiso 1 2 calc R . .
H11 H 0.1957 0.24851 -0.16488 0.0320 Uiso 1 2 calc R . .
H13 H -0.0169 0.0348 -0.22153 0.0345 Uiso 1 2 calc R . .
H14 H -0.12647 -0.09701 -0.21168 0.0390 Uiso 1 2 calc R . .
H15 H -0.23667 -0.10567 -0.29201 0.0446 Uiso 1 2 calc R . .
H16 H -0.24326 0.02044 -0.38076 0.0415 Uiso 1 2 calc R . .
H17 H -0.14784 0.15532 -0.38846 0.0380 Uiso 1 2 calc R . .
H19 H 0.11104 0.17252 -0.41571 0.0446 Uiso 1 2 calc R . .
H20 H 0.1872 0.28172 -0.51338 0.0433 Uiso 1 2 calc R . .
H21 H 0.17599 0.43358 -0.521 0.0418 Uiso 1 2 calc R . .
H22 H 0.08719 0.47367 -0.43028 0.0408 Uiso 1 2 calc R . .
H23 H 0.00329 0.36531 -0.33462 0.0319 Uiso 1 2 calc R . .
H25 H 0.20433 0.28598 0.10049 0.0316 Uiso 1 2 calc R . .
H26 H 0.20994 0.31979 0.19251 0.0349 Uiso 1 2 calc R . .
H28 H -0.19016 0.24664 0.25555 0.0332 Uiso 1 2 calc R . .
H29 H -0.18999 0.20349 0.16658 0.0335 Uiso 1 2 calc R . .
H31 H -0.12504 0.36944 0.38222 0.0462 Uiso 1 2 calc R . .
H32 H -0.21155 0.27955 0.48511 0.0542 Uiso 1 2 calc R . .
H33 H -0.20471 0.12365 0.51261 0.0531 Uiso 1 2 calc R . .
H34 H -0.10935 0.05825 0.43574 0.0454 Uiso 1 2 calc R . .
H35 H -0.0147 0.14704 0.33333 0.0345 Uiso 1 2 calc R . .
H37 H 0.03259 0.46591 0.18609 0.0453 Uiso 1 2 calc R . .
H38 H 0.14353 0.60144 0.16781 0.0547 Uiso 1 2 calc R . .
H39 H 0.25205 0.62325 0.24352 0.0549 Uiso 1 2 calc R . .
H40 H 0.24914 0.50878 0.34024 0.0529 Uiso 1 2 calc R . .
H41 H 0.14387 0.371 0.35962 0.0447 Uiso 1 2 calc R . .
H45 H 0.63858 0.31855 0.01218 0.0326 Uiso 1 2 calc R . .
H48 H 0.4958 0.1182 0.18599 0.0393 Uiso 1 2 calc R . .
H49 H 0.50292 0.15356 0.2773 0.0319 Uiso 1 2 calc R . .
H51 H 0.49673 0.41727 0.17638 0.0387 Uiso 1 2 calc R . .
H52 H 0.49884 0.3813 0.08469 0.0377 Uiso 1 2 calc R . .
H54 H 0.61948 0.23282 0.39243 0.0390 Uiso 1 2 calc R . .
H55 H 0.52633 0.13049 0.49069 0.0414 Uiso 1 2 calc R . .
H56 H 0.3051 0.07394 0.50993 0.0411 Uiso 1 2 calc R . .
H57 H 0.17152 0.12612 0.43086 0.0409 Uiso 1 2 calc R . .
H58 H 0.25929 0.23207 0.33381 0.0357 Uiso 1 2 calc R . .
H60 H 0.70578 0.41169 0.2133 0.0428 Uiso 1 2 calc R . .
H61 H 0.80715 0.53827 0.21978 0.0458 Uiso 1 2 calc R . .
H62 H 0.73742 0.5851 0.30906 0.0473 Uiso 1 2 calc R . .
H63 H 0.55488 0.51184 0.38712 0.0422 Uiso 1 2 calc R . .
H64 H 0.44658 0.39166 0.37806 0.0402 Uiso 1 2 calc R . .
H66 H 0.50299 0.06289 -0.09776 0.0365 Uiso 1 2 calc R . .
H67 H 0.50443 0.05717 -0.1999 0.0359 Uiso 1 2 calc R . .
H69 H 0.48537 0.3287 -0.26501 0.0333 Uiso 1 2 calc R . .
H70 H 0.50205 0.33373 -0.16498 0.0327 Uiso 1 2 calc R . .
H72 H 0.27829 0.07953 -0.23415 0.0384 Uiso 1 2 calc R . .
H73 H 0.19336 -0.04348 -0.25085 0.0409 Uiso 1 2 calc R . .
H74 H 0.28672 -0.08319 -0.34067 0.0465 Uiso 1 2 calc R . .
H75 H 0.46562 0.00199 -0.41371 0.0423 Uiso 1 2 calc R . .
H76 H 0.5563 0.12307 -0.39641 0.0371 Uiso 1 2 calc R . .
H78 H 0.36437 0.2758 -0.40076 0.0343 Uiso 1 2 calc R . .
H79 H 0.4528 0.38782 -0.4945 0.0390 Uiso 1 2 calc R . .
H80 H 0.66677 0.4512 -0.50747 0.0375 Uiso 1 2 calc R . .
H81 H 0.7997 0.39702 -0.42812 0.0358 Uiso 1 2 calc R . .
H82 H 0.71606 0.27908 -0.33558 0.0309 Uiso 1 2 calc R . .
H83 H 0.14096 0.42159 0.00415 0.0605 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C83 1.785(8) yes . .
Cl2 C83 1.761(7) yes . .
Cl3 C83 1.752(7) yes . .
S1 N1 1.623(6) yes . .
S1 N2 1.617(4) yes . .
S2 N6 1.617(4) yes . .
S2 N7 1.610(5) yes . .
N1 C1 1.363(6) yes . .
N2 C2 1.367(8) yes . .
N3 C4 1.376(8) yes . .
N3 C5 1.333(6) yes . .
N4 C9 1.425(8) yes . .
N4 C12 1.438(7) yes . .
N4 C18 1.423(6) yes . .
N5 C27 1.430(8) yes . .
N5 C30 1.424(6) yes . .
N5 C36 1.434(7) yes . .
N6 C42 1.363(7) yes . .
N7 C43 1.356(6) yes . .
N8 C45 1.390(8) yes . .
N8 C46 1.352(8) yes . .
N9 C50 1.409(8) yes . .
N9 C53 1.451(5) yes . .
N9 C59 1.431(8) yes . .
N10 C68 1.419(7) yes . .
N10 C71 1.420(8) yes . .
N10 C77 1.445(5) yes . .
C1 C2 1.433(9) yes . .
C1 C5 1.445(8) yes . .
C2 C3 1.438(6) yes . .
C3 C4 1.374(8) yes . .
C3 C6 1.489(8) yes . .
C5 C24 1.475(8) yes . .
C6 C7 1.410(8) yes . .
C6 C11 1.416(7) yes . .
C7 C8 1.376(8) yes . .
C8 C9 1.403(7) yes . .
C9 C10 1.405(8) yes . .
C10 C11 1.387(8) yes . .
C12 C13 1.406(6) yes . .
C12 C17 1.416(9) yes . .
C13 C14 1.390(8) yes . .
C14 C15 1.387(9) yes . .
C15 C16 1.394(7) yes . .
C16 C17 1.382(8) yes . .
C18 C19 1.406(8) yes . .
C18 C23 1.401(8) yes . .
C19 C20 1.398(7) yes . .
C20 C21 1.400(9) yes . .
C21 C22 1.401(9) yes . .
C22 C23 1.384(6) yes . .
C24 C25 1.411(8) yes . .
C24 C29 1.406(7) yes . .
C25 C26 1.387(8) yes . .
C26 C27 1.417(7) yes . .
C27 C28 1.406(8) yes . .
C28 C29 1.392(8) yes . .
C30 C31 1.412(9) yes . .
C30 C35 1.407(8) yes . .
C31 C32 1.387(7) yes . .
C32 C33 1.398(10) yes . .
C33 C34 1.388(10) yes . .
C34 C35 1.393(7) yes . .
C36 C37 1.408(7) yes . .
C36 C41 1.402(10) yes . .
C37 C38 1.401(9) yes . .
C38 C39 1.367(11) yes . .
C39 C40 1.398(8) yes . .
C40 C41 1.398(9) yes . .
C42 C43 1.437(8) yes . .
C42 C46 1.449(6) yes . .
C43 C44 1.435(8) yes . .
C44 C45 1.351(6) yes . .
C44 C47 1.487(8) yes . .
C46 C65 1.483(8) yes . .
C47 C48 1.399(6) yes . .
C47 C52 1.416(8) yes . .
C48 C49 1.395(9) yes . .
C49 C50 1.423(8) yes . .
C50 C51 1.403(7) yes . .
C51 C52 1.393(9) yes . .
C53 C54 1.409(8) yes . .
C53 C58 1.387(8) yes . .
C54 C55 1.395(7) yes . .
C55 C56 1.389(8) yes . .
C56 C57 1.395(8) yes . .
C57 C58 1.392(6) yes . .
C59 C60 1.405(7) yes . .
C59 C64 1.396(9) yes . .
C60 C61 1.401(9) yes . .
C61 C62 1.397(10) yes . .
C62 C63 1.387(7) yes . .
C63 C64 1.382(9) yes . .
C65 C66 1.409(8) yes . .
C65 C70 1.404(6) yes . .
C66 C67 1.399(8) yes . .
C67 C68 1.415(6) yes . .
C68 C69 1.408(8) yes . .
C69 C70 1.391(8) yes . .
C71 C72 1.397(7) yes . .
C71 C76 1.408(8) yes . .
C72 C73 1.392(9) yes . .
C73 C74 1.387(9) yes . .
C74 C75 1.380(7) yes . .
C75 C76 1.395(9) yes . .
C77 C78 1.408(8) yes . .
C77 C82 1.396(8) yes . .
C78 C79 1.387(6) yes . .
C79 C80 1.389(8) yes . .
C80 C81 1.400(8) yes . .
C81 C82 1.403(6) yes . .
C4 H4 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C45 H45 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C63 H63 0.950 no . .
C64 H64 0.950 no . .
C66 H66 0.950 no . .
C67 H67 0.950 no . .
C69 H69 0.950 no . .
C70 H70 0.950 no . .
C72 H72 0.950 no . .
C73 H73 0.950 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C76 H76 0.950 no . .
C78 H78 0.950 no . .
C79 H79 0.950 no . .
C80 H80 0.950 no . .
C81 H81 0.950 no . .
C82 H82 0.950 no . .
C83 H83 1.000 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 S1 N2 101.6(3) yes . . .
N6 S2 N7 101.1(2) yes . . .
S1 N1 C1 106.0(4) yes . . .
S1 N2 C2 106.0(4) yes . . .
C4 N3 C5 121.3(5) yes . . .
C9 N4 C12 117.2(4) yes . . .
C9 N4 C18 120.7(5) yes . . .
C12 N4 C18 122.1(5) yes . . .
C27 N5 C30 119.6(5) yes . . .
C27 N5 C36 118.8(4) yes . . .
C30 N5 C36 121.6(5) yes . . .
S2 N6 C42 105.9(4) yes . . .
S2 N7 C43 107.2(4) yes . . .
C45 N8 C46 122.3(4) yes . . .
C50 N9 C53 118.0(4) yes . . .
C50 N9 C59 124.0(4) yes . . .
C53 N9 C59 117.8(5) yes . . .
C68 N10 C71 121.9(4) yes . . .
C68 N10 C77 119.5(5) yes . . .
C71 N10 C77 118.5(4) yes . . .
N1 C1 C2 113.3(5) yes . . .
N1 C1 C5 126.4(5) yes . . .
C2 C1 C5 120.2(4) yes . . .
N2 C2 C1 113.2(4) yes . . .
N2 C2 C3 127.3(5) yes . . .
C1 C2 C3 119.4(5) yes . . .
C2 C3 C4 115.4(5) yes . . .
C2 C3 C6 122.3(5) yes . . .
C4 C3 C6 122.3(4) yes . . .
N3 C4 C3 125.5(4) yes . . .
N3 C5 C1 118.1(5) yes . . .
N3 C5 C24 117.8(5) yes . . .
C1 C5 C24 124.1(4) yes . . .
C3 C6 C7 121.4(4) yes . . .
C3 C6 C11 121.2(5) yes . . .
C7 C6 C11 117.4(5) yes . . .
C6 C7 C8 121.4(5) yes . . .
C7 C8 C9 120.7(5) yes . . .
N4 C9 C8 119.7(5) yes . . .
N4 C9 C10 121.5(4) yes . . .
C8 C9 C10 118.8(5) yes . . .
C9 C10 C11 120.2(4) yes . . .
C6 C11 C10 121.2(5) yes . . .
N4 C12 C13 119.5(5) yes . . .
N4 C12 C17 122.3(4) yes . . .
C13 C12 C17 118.2(5) yes . . .
C12 C13 C14 120.8(5) yes . . .
C13 C14 C15 120.4(5) yes . . .
C14 C15 C16 119.3(6) yes . . .
C15 C16 C17 121.1(6) yes . . .
C12 C17 C16 120.1(5) yes . . .
N4 C18 C19 121.7(5) yes . . .
N4 C18 C23 120.1(5) yes . . .
C19 C18 C23 118.2(4) yes . . .
C18 C19 C20 121.1(5) yes . . .
C19 C20 C21 119.7(6) yes . . .
C20 C21 C22 119.3(4) yes . . .
C21 C22 C23 120.6(5) yes . . .
C18 C23 C22 121.0(5) yes . . .
C5 C24 C25 119.5(4) yes . . .
C5 C24 C29 122.6(5) yes . . .
C25 C24 C29 117.8(5) yes . . .
C24 C25 C26 121.6(4) yes . . .
C25 C26 C27 120.0(5) yes . . .
N5 C27 C26 119.7(5) yes . . .
N5 C27 C28 121.8(4) yes . . .
C26 C27 C28 118.4(5) yes . . .
C27 C28 C29 120.8(5) yes . . .
C24 C29 C28 121.1(5) yes . . .
N5 C30 C31 121.3(5) yes . . .
N5 C30 C35 120.4(5) yes . . .
C31 C30 C35 118.3(4) yes . . .
C30 C31 C32 120.2(6) yes . . .
C31 C32 C33 120.9(6) yes . . .
C32 C33 C34 119.2(5) yes . . .
C33 C34 C35 120.5(6) yes . . .
C30 C35 C34 120.7(5) yes . . .
N5 C36 C37 119.5(6) yes . . .
N5 C36 C41 121.5(4) yes . . .
C37 C36 C41 119.0(5) yes . . .
C36 C37 C38 119.9(6) yes . . .
C37 C38 C39 121.1(5) yes . . .
C38 C39 C40 119.2(6) yes . . .
C39 C40 C41 121.0(7) yes . . .
C36 C41 C40 119.6(5) yes . . .
N6 C42 C43 113.6(4) yes . . .
N6 C42 C46 126.3(5) yes . . .
C43 C42 C46 120.0(5) yes . . .
N7 C43 C42 112.1(5) yes . . .
N7 C43 C44 128.1(5) yes . . .
C42 C43 C44 119.7(4) yes . . .
C43 C44 C45 116.8(5) yes . . .
C43 C44 C47 123.0(4) yes . . .
C45 C44 C47 120.1(5) yes . . .
N8 C45 C44 124.2(5) yes . . .
N8 C46 C42 117.0(5) yes . . .
N8 C46 C65 119.9(4) yes . . .
C42 C46 C65 123.0(5) yes . . .
C44 C47 C48 123.1(5) yes . . .
C44 C47 C52 119.7(4) yes . . .
C48 C47 C52 117.2(5) yes . . .
C47 C48 C49 121.9(5) yes . . .
C48 C49 C50 120.8(4) yes . . .
N9 C50 C49 119.6(4) yes . . .
N9 C50 C51 123.2(5) yes . . .
C49 C50 C51 117.1(5) yes . . .
C50 C51 C52 121.7(5) yes . . .
C47 C52 C51 121.2(4) yes . . .
N9 C53 C54 119.3(5) yes . . .
N9 C53 C58 120.9(5) yes . . .
C54 C53 C58 119.8(4) yes . . .
C53 C54 C55 118.9(5) yes . . .
C54 C55 C56 121.6(6) yes . . .
C55 C56 C57 118.7(4) yes . . .
C56 C57 C58 120.7(5) yes . . .
C53 C58 C57 120.3(5) yes . . .
N9 C59 C60 121.9(5) yes . . .
N9 C59 C64 119.9(4) yes . . .
C60 C59 C64 118.1(5) yes . . .
C59 C60 C61 120.4(6) yes . . .
C60 C61 C62 120.2(5) yes . . .
C61 C62 C63 119.3(6) yes . . .
C62 C63 C64 120.4(6) yes . . .
C59 C64 C63 121.5(5) yes . . .
C46 C65 C66 121.2(4) yes . . .
C46 C65 C70 120.4(5) yes . . .
C66 C65 C70 118.4(5) yes . . .
C65 C66 C67 121.1(4) yes . . .
C66 C67 C68 119.9(5) yes . . .
N10 C68 C67 120.8(5) yes . . .
N10 C68 C69 120.4(4) yes . . .
C67 C68 C69 118.8(5) yes . . .
C68 C69 C70 120.7(4) yes . . .
C65 C70 C69 120.9(5) yes . . .
N10 C71 C72 122.8(5) yes . . .
N10 C71 C76 119.8(4) yes . . .
C72 C71 C76 117.4(5) yes . . .
C71 C72 C73 121.3(5) yes . . .
C72 C73 C74 120.6(5) yes . . .
C73 C74 C75 119.0(6) yes . . .
C74 C75 C76 120.9(6) yes . . .
C71 C76 C75 120.8(5) yes . . .
N10 C77 C78 119.4(5) yes . . .
N10 C77 C82 121.0(5) yes . . .
C78 C77 C82 119.6(4) yes . . .
C77 C78 C79 119.9(5) yes . . .
C78 C79 C80 120.6(5) yes . . .
C79 C80 C81 120.0(4) yes . . .
C80 C81 C82 119.7(5) yes . . .
C77 C82 C81 120.1(5) yes . . .
Cl1 C83 Cl2 110.1(4) yes . . .
Cl1 C83 Cl3 110.5(4) yes . . .
Cl2 C83 Cl3 111.6(3) yes . . .
N3 C4 H4 117.243 no . . .
C3 C4 H4 117.247 no . . .
C6 C7 H7 119.300 no . . .
C8 C7 H7 119.283 no . . .
C7 C8 H8 119.643 no . . .
C9 C8 H8 119.641 no . . .
C9 C10 H10 119.913 no . . .
C11 C10 H10 119.887 no . . .
C6 C11 H11 119.391 no . . .
C10 C11 H11 119.385 no . . .
C12 C13 H13 119.580 no . . .
C14 C13 H13 119.576 no . . .
C13 C14 H14 119.806 no . . .
C15 C14 H14 119.815 no . . .
C14 C15 H15 120.340 no . . .
C16 C15 H15 120.326 no . . .
C15 C16 H16 119.462 no . . .
C17 C16 H16 119.454 no . . .
C12 C17 H17 119.924 no . . .
C16 C17 H17 119.944 no . . .
C18 C19 H19 119.443 no . . .
C20 C19 H19 119.449 no . . .
C19 C20 H20 120.144 no . . .
C21 C20 H20 120.149 no . . .
C20 C21 H21 120.337 no . . .
C22 C21 H21 120.356 no . . .
C21 C22 H22 119.692 no . . .
C23 C22 H22 119.673 no . . .
C18 C23 H23 119.519 no . . .
C22 C23 H23 119.521 no . . .
C24 C25 H25 119.170 no . . .
C26 C25 H25 119.192 no . . .
C25 C26 H26 119.974 no . . .
C27 C26 H26 119.978 no . . .
C27 C28 H28 119.598 no . . .
C29 C28 H28 119.600 no . . .
C24 C29 H29 119.446 no . . .
C28 C29 H29 119.475 no . . .
C30 C31 H31 119.892 no . . .
C32 C31 H31 119.886 no . . .
C31 C32 H32 119.528 no . . .
C33 C32 H32 119.543 no . . .
C32 C33 H33 120.389 no . . .
C34 C33 H33 120.392 no . . .
C33 C34 H34 119.739 no . . .
C35 C34 H34 119.744 no . . .
C30 C35 H35 119.637 no . . .
C34 C35 H35 119.635 no . . .
C36 C37 H37 120.035 no . . .
C38 C37 H37 120.028 no . . .
C37 C38 H38 119.430 no . . .
C39 C38 H38 119.421 no . . .
C38 C39 H39 120.376 no . . .
C40 C39 H39 120.384 no . . .
C39 C40 H40 119.468 no . . .
C41 C40 H40 119.483 no . . .
C36 C41 H41 120.214 no . . .
C40 C41 H41 120.206 no . . .
N8 C45 H45 117.933 no . . .
C44 C45 H45 117.917 no . . .
C47 C48 H48 119.063 no . . .
C49 C48 H48 119.039 no . . .
C48 C49 H49 119.591 no . . .
C50 C49 H49 119.604 no . . .
C50 C51 H51 119.147 no . . .
C52 C51 H51 119.167 no . . .
C47 C52 H52 119.396 no . . .
C51 C52 H52 119.369 no . . .
C53 C54 H54 120.566 no . . .
C55 C54 H54 120.560 no . . .
C54 C55 H55 119.207 no . . .
C56 C55 H55 119.193 no . . .
C55 C56 H56 120.659 no . . .
C57 C56 H56 120.656 no . . .
C56 C57 H57 119.640 no . . .
C58 C57 H57 119.658 no . . .
C53 C58 H58 119.842 no . . .
C57 C58 H58 119.855 no . . .
C59 C60 H60 119.812 no . . .
C61 C60 H60 119.815 no . . .
C60 C61 H61 119.919 no . . .
C62 C61 H61 119.911 no . . .
C61 C62 H62 120.326 no . . .
C63 C62 H62 120.343 no . . .
C62 C63 H63 119.778 no . . .
C64 C63 H63 119.785 no . . .
C59 C64 H64 119.230 no . . .
C63 C64 H64 119.253 no . . .
C65 C66 H66 119.433 no . . .
C67 C66 H66 119.430 no . . .
C66 C67 H67 120.059 no . . .
C68 C67 H67 120.078 no . . .
C68 C69 H69 119.659 no . . .
C70 C69 H69 119.651 no . . .
C65 C70 H70 119.518 no . . .
C69 C70 H70 119.541 no . . .
C71 C72 H72 119.328 no . . .
C73 C72 H72 119.322 no . . .
C72 C73 H73 119.691 no . . .
C74 C73 H73 119.720 no . . .
C73 C74 H74 120.501 no . . .
C75 C74 H74 120.494 no . . .
C74 C75 H75 119.559 no . . .
C76 C75 H75 119.544 no . . .
C71 C76 H76 119.603 no . . .
C75 C76 H76 119.616 no . . .
C77 C78 H78 120.057 no . . .
C79 C78 H78 120.055 no . . .
C78 C79 H79 119.694 no . . .
C80 C79 H79 119.703 no . . .
C79 C80 H80 120.002 no . . .
C81 C80 H80 120.002 no . . .
C80 C81 H81 120.128 no . . .
C82 C81 H81 120.129 no . . .
C77 C82 H82 119.974 no . . .
C81 C82 H82 119.971 no . . .
Cl1 C83 H83 108.159 no . . .
Cl2 C83 H83 108.166 no . . .
Cl3 C83 H83 108.155 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 S1 N2 C2 0.5(4) no . . . .
N2 S1 N1 C1 -0.3(4) no . . . .
N6 S2 N7 C43 0.1(3) no . . . .
N7 S2 N6 C42 0.3(3) no . . . .
S1 N1 C1 C2 -0.1(5) no . . . .
S1 N1 C1 C5 -176.8(4) no . . . .
S1 N2 C2 C1 -0.6(5) no . . . .
S1 N2 C2 C3 175.5(4) no . . . .
C4 N3 C5 C1 3.6(7) no . . . .
C4 N3 C5 C24 -174.9(4) no . . . .
C5 N3 C4 C3 -1.2(8) no . . . .
C9 N4 C12 C13 -29.7(6) no . . . .
C9 N4 C12 C17 148.7(4) no . . . .
C12 N4 C9 C8 -48.9(6) no . . . .
C12 N4 C9 C10 128.4(4) no . . . .
C9 N4 C18 C19 148.2(5) no . . . .
C9 N4 C18 C23 -32.8(7) no . . . .
C18 N4 C9 C8 133.3(4) no . . . .
C18 N4 C9 C10 -49.4(6) no . . . .
C12 N4 C18 C19 -29.6(7) no . . . .
C12 N4 C18 C23 149.5(4) no . . . .
C18 N4 C12 C13 148.1(4) no . . . .
C18 N4 C12 C17 -33.5(7) no . . . .
C27 N5 C30 C31 -147.1(5) no . . . .
C27 N5 C30 C35 33.5(7) no . . . .
C30 N5 C27 C26 -136.1(4) no . . . .
C30 N5 C27 C28 43.7(6) no . . . .
C27 N5 C36 C37 32.1(7) no . . . .
C27 N5 C36 C41 -146.5(4) no . . . .
C36 N5 C27 C26 43.1(6) no . . . .
C36 N5 C27 C28 -137.1(4) no . . . .
C30 N5 C36 C37 -148.8(4) no . . . .
C30 N5 C36 C41 32.7(7) no . . . .
C36 N5 C30 C31 33.8(7) no . . . .
C36 N5 C30 C35 -145.7(5) no . . . .
S2 N6 C42 C43 -0.7(5) no . . . .
S2 N6 C42 C46 -176.7(4) no . . . .
S2 N7 C43 C42 -0.6(5) no . . . .
S2 N7 C43 C44 175.9(4) no . . . .
C45 N8 C46 C42 -0.3(7) no . . . .
C45 N8 C46 C65 176.8(4) no . . . .
C46 N8 C45 C44 -0.5(8) no . . . .
C50 N9 C53 C54 124.9(5) no . . . .
C50 N9 C53 C58 -55.8(6) no . . . .
C53 N9 C50 C49 -26.8(6) no . . . .
C53 N9 C50 C51 154.4(4) no . . . .
C50 N9 C59 C60 -26.2(7) no . . . .
C50 N9 C59 C64 155.4(4) no . . . .
C59 N9 C50 C49 147.9(4) no . . . .
C59 N9 C50 C51 -30.9(7) no . . . .
C53 N9 C59 C60 148.5(4) no . . . .
C53 N9 C59 C64 -29.9(7) no . . . .
C59 N9 C53 C54 -50.1(6) no . . . .
C59 N9 C53 C58 129.2(5) no . . . .
C68 N10 C71 C72 37.4(7) no . . . .
C68 N10 C71 C76 -144.2(4) no . . . .
C71 N10 C68 C67 24.4(7) no . . . .
C71 N10 C68 C69 -153.3(4) no . . . .
C68 N10 C77 C78 -133.9(5) no . . . .
C68 N10 C77 C82 46.7(7) no . . . .
C77 N10 C68 C67 -152.4(4) no . . . .
C77 N10 C68 C69 29.9(7) no . . . .
C71 N10 C77 C78 49.3(6) no . . . .
C71 N10 C77 C82 -130.2(5) no . . . .
C77 N10 C71 C72 -145.8(4) no . . . .
C77 N10 C71 C76 32.6(6) no . . . .
N1 C1 C2 N2 0.5(6) no . . . .
N1 C1 C2 C3 -176.0(4) no . . . .
N1 C1 C5 N3 173.0(5) no . . . .
N1 C1 C5 C24 -8.6(8) no . . . .
C2 C1 C5 N3 -3.5(7) no . . . .
C2 C1 C5 C24 174.9(4) no . . . .
C5 C1 C2 N2 177.4(4) no . . . .
C5 C1 C2 C3 1.0(7) no . . . .
N2 C2 C3 C4 -174.5(5) no . . . .
N2 C2 C3 C6 7.9(8) no . . . .
C1 C2 C3 C4 1.4(7) no . . . .
C1 C2 C3 C6 -176.2(4) no . . . .
C2 C3 C4 N3 -1.4(7) no . . . .
C2 C3 C6 C7 36.3(7) no . . . .
C2 C3 C6 C11 -144.4(4) no . . . .
C4 C3 C6 C7 -141.1(5) no . . . .
C4 C3 C6 C11 38.2(7) no . . . .
C6 C3 C4 N3 176.2(4) no . . . .
N3 C5 C24 C25 -33.2(6) no . . . .
N3 C5 C24 C29 143.2(4) no . . . .
C1 C5 C24 C25 148.4(4) no . . . .
C1 C5 C24 C29 -35.3(7) no . . . .
C3 C6 C7 C8 -179.1(4) no . . . .
C3 C6 C11 C10 178.0(4) no . . . .
C7 C6 C11 C10 -2.6(7) no . . . .
C11 C6 C7 C8 1.6(7) no . . . .
C6 C7 C8 C9 2.4(7) no . . . .
C7 C8 C9 N4 171.9(4) no . . . .
C7 C8 C9 C10 -5.5(7) no . . . .
N4 C9 C10 C11 -172.9(4) no . . . .
C8 C9 C10 C11 4.4(7) no . . . .
C9 C10 C11 C6 -0.4(7) no . . . .
N4 C12 C13 C14 176.0(4) no . . . .
N4 C12 C17 C16 -178.3(4) no . . . .
C13 C12 C17 C16 0.1(7) no . . . .
C17 C12 C13 C14 -2.4(7) no . . . .
C12 C13 C14 C15 2.9(8) no . . . .
C13 C14 C15 C16 -1.1(8) no . . . .
C14 C15 C16 C17 -1.2(8) no . . . .
C15 C16 C17 C12 1.7(8) no . . . .
N4 C18 C19 C20 175.5(5) no . . . .
N4 C18 C23 C22 -176.9(4) no . . . .
C19 C18 C23 C22 2.1(8) no . . . .
C23 C18 C19 C20 -3.6(8) no . . . .
C18 C19 C20 C21 2.5(9) no . . . .
C19 C20 C21 C22 0.1(9) no . . . .
C20 C21 C22 C23 -1.5(9) no . . . .
C21 C22 C23 C18 0.4(8) no . . . .
C5 C24 C25 C26 176.0(4) no . . . .
C5 C24 C29 C28 -173.4(4) no . . . .
C25 C24 C29 C28 3.0(6) no . . . .
C29 C24 C25 C26 -0.6(6) no . . . .
C24 C25 C26 C27 -3.6(7) no . . . .
C25 C26 C27 N5 -175.0(4) no . . . .
C25 C26 C27 C28 5.2(6) no . . . .
N5 C27 C28 C29 177.4(4) no . . . .
C26 C27 C28 C29 -2.8(6) no . . . .
C27 C28 C29 C24 -1.3(7) no . . . .
N5 C30 C31 C32 -175.9(5) no . . . .
N5 C30 C35 C34 177.1(4) no . . . .
C31 C30 C35 C34 -2.3(8) no . . . .
C35 C30 C31 C32 3.6(8) no . . . .
C30 C31 C32 C33 -2.4(9) no . . . .
C31 C32 C33 C34 -0.2(9) no . . . .
C32 C33 C34 C35 1.4(9) no . . . .
C33 C34 C35 C30 -0.1(9) no . . . .
N5 C36 C37 C38 -179.2(4) no . . . .
N5 C36 C41 C40 179.9(4) no . . . .
C37 C36 C41 C40 1.4(8) no . . . .
C41 C36 C37 C38 -0.6(8) no . . . .
C36 C37 C38 C39 0.0(9) no . . . .
C37 C38 C39 C40 -0.2(9) no . . . .
C38 C39 C40 C41 1.0(9) no . . . .
C39 C40 C41 C36 -1.6(9) no . . . .
N6 C42 C43 N7 0.9(6) no . . . .
N6 C42 C43 C44 -175.9(4) no . . . .
N6 C42 C46 N8 176.1(4) no . . . .
N6 C42 C46 C65 -0.8(8) no . . . .
C43 C42 C46 N8 0.3(7) no . . . .
C43 C42 C46 C65 -176.6(4) no . . . .
C46 C42 C43 N7 177.2(4) no . . . .
C46 C42 C43 C44 0.4(7) no . . . .
N7 C43 C44 C45 -177.3(4) no . . . .
N7 C43 C44 C47 -1.3(8) no . . . .
C42 C43 C44 C45 -1.1(7) no . . . .
C42 C43 C44 C47 174.9(4) no . . . .
C43 C44 C45 N8 1.2(8) no . . . .
C43 C44 C47 C48 43.7(7) no . . . .
C43 C44 C47 C52 -134.9(5) no . . . .
C45 C44 C47 C48 -140.4(5) no . . . .
C45 C44 C47 C52 41.0(7) no . . . .
C47 C44 C45 N8 -174.9(4) no . . . .
N8 C46 C65 C66 138.2(5) no . . . .
N8 C46 C65 C70 -41.5(7) no . . . .
C42 C46 C65 C66 -45.0(7) no . . . .
C42 C46 C65 C70 135.4(5) no . . . .
C44 C47 C48 C49 178.5(4) no . . . .
C44 C47 C52 C51 -179.9(4) no . . . .
C48 C47 C52 C51 1.4(7) no . . . .
C52 C47 C48 C49 -2.8(8) no . . . .
C47 C48 C49 C50 2.6(8) no . . . .
C48 C49 C50 N9 -179.8(4) no . . . .
C48 C49 C50 C51 -0.9(7) no . . . .
N9 C50 C51 C52 178.4(4) no . . . .
C49 C50 C51 C52 -0.5(7) no . . . .
C50 C51 C52 C47 0.2(8) no . . . .
N9 C53 C54 C55 178.0(4) no . . . .
N9 C53 C58 C57 -179.2(4) no . . . .
C54 C53 C58 C57 0.1(8) no . . . .
C58 C53 C54 C55 -1.3(8) no . . . .
C53 C54 C55 C56 2.0(9) no . . . .
C54 C55 C56 C57 -1.5(9) no . . . .
C55 C56 C57 C58 0.2(9) no . . . .
C56 C57 C58 C53 0.5(9) no . . . .
N9 C59 C60 C61 -178.4(4) no . . . .
N9 C59 C64 C63 176.6(4) no . . . .
C60 C59 C64 C63 -1.9(8) no . . . .
C64 C59 C60 C61 -0.0(8) no . . . .
C59 C60 C61 C62 2.3(8) no . . . .
C60 C61 C62 C63 -2.7(8) no . . . .
C61 C62 C63 C64 0.8(8) no . . . .
C62 C63 C64 C59 1.5(8) no . . . .
C46 C65 C66 C67 -180.0(4) no . . . .
C46 C65 C70 C69 -177.2(4) no . . . .
C66 C65 C70 C69 3.1(7) no . . . .
C70 C65 C66 C67 -0.3(7) no . . . .
C65 C66 C67 C68 -2.3(8) no . . . .
C66 C67 C68 N10 -175.6(4) no . . . .
C66 C67 C68 C69 2.1(7) no . . . .
N10 C68 C69 C70 178.4(4) no . . . .
C67 C68 C69 C70 0.6(7) no . . . .
C68 C69 C70 C65 -3.3(7) no . . . .
N10 C71 C72 C73 179.5(4) no . . . .
N10 C71 C76 C75 -178.6(4) no . . . .
C72 C71 C76 C75 -0.2(7) no . . . .
C76 C71 C72 C73 1.1(7) no . . . .
C71 C72 C73 C74 -1.0(8) no . . . .
C72 C73 C74 C75 -0.1(8) no . . . .
C73 C74 C75 C76 1.1(8) no . . . .
C74 C75 C76 C71 -0.9(8) no . . . .
N10 C77 C78 C79 -176.4(4) no . . . .
N10 C77 C82 C81 178.1(4) no . . . .
C78 C77 C82 C81 -1.4(8) no . . . .
C82 C77 C78 C79 3.1(8) no . . . .
C77 C78 C79 C80 -3.1(8) no . . . .
C78 C79 C80 C81 1.5(9) no . . . .
C79 C80 C81 C82 0.2(8) no . . . .
C80 C81 C82 C77 -0.3(8) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C24 3.089(8) no . .
N1 C29 3.122(8) no . .
N2 C6 3.071(6) no . .
N2 C7 3.070(6) no . .
N3 C2 2.795(8) no . .
N3 C25 2.875(8) no . .
N6 C65 3.067(6) no . .
N6 C66 3.129(7) no . .
N7 C47 3.087(8) no . .
N7 C48 3.167(9) no . .
N8 C43 2.782(6) no . .
N8 C70 2.989(8) no . .
C1 C4 2.731(6) no . .
C1 C29 3.127(8) no . .
C2 C7 3.085(8) no . .
C3 C5 2.866(8) no . .
C4 C11 3.058(8) no . .
C6 C9 2.828(8) no . .
C7 C10 2.785(7) no . .
C8 C11 2.780(8) no . .
C8 C12 2.963(8) no . .
C8 C13 3.070(8) no . .
C9 C13 2.854(8) no . .
C9 C23 2.934(6) no . .
C10 C12 3.593(9) no . .
C10 C18 3.057(8) no . .
C10 C23 3.242(7) no . .
C12 C15 2.813(8) no . .
C12 C19 2.990(7) no . .
C13 C16 2.773(9) no . .
C14 C17 2.788(7) no . .
C17 C18 3.031(8) no . .
C17 C19 3.090(8) no . .
C18 C21 2.819(6) no . .
C19 C22 2.778(9) no . .
C20 C23 2.792(8) no . .
C24 C27 2.838(8) no . .
C25 C28 2.783(7) no . .
C26 C29 2.794(8) no . .
C26 C36 2.968(9) no . .
C26 C37 3.070(9) no . .
C27 C35 2.929(6) no . .
C27 C37 2.898(8) no . .
C28 C30 3.013(9) no . .
C28 C35 3.156(8) no . .
C30 C33 2.817(7) no . .
C30 C41 2.990(8) no . .
C31 C34 2.789(9) no . .
C31 C36 2.994(7) no . .
C31 C41 3.089(8) no . .
C32 C35 2.778(9) no . .
C36 C39 2.811(9) no . .
C37 C40 2.775(11) no . .
C38 C41 2.787(8) no . .
C42 C45 2.756(8) no . .
C42 C66 3.142(8) no . .
C43 C48 3.158(9) no . .
C44 C46 2.872(8) no . .
C45 C52 2.986(8) no . .
C47 C50 2.864(8) no . .
C48 C51 2.778(8) no . .
C49 C52 2.785(7) no . .
C49 C53 2.853(8) no . .
C49 C58 3.171(7) no . .
C50 C54 3.557(8) no . .
C50 C58 3.045(7) no . .
C50 C60 3.010(9) no . .
C51 C59 3.043(9) no . .
C51 C60 3.082(10) no . .
C53 C56 2.804(6) no . .
C53 C64 2.879(8) no . .
C54 C57 2.790(8) no . .
C54 C59 3.001(6) no . .
C54 C64 3.125(8) no . .
C55 C58 2.772(8) no . .
C58 C59 3.597(7) no . .
C59 C62 2.814(9) no . .
C60 C63 2.781(9) no . .
C61 C64 2.772(7) no . .
C65 C68 2.833(8) no . .
C66 C69 2.791(6) no . .
C67 C70 2.801(8) no . .
C67 C71 2.938(8) no . .
C67 C72 3.043(9) no . .
C68 C72 3.026(9) no . .
C68 C82 3.021(6) no . .
C69 C77 2.914(8) no . .
C69 C82 3.141(7) no . .
C71 C74 2.824(9) no . .
C71 C78 2.995(6) no . .
C72 C75 2.764(9) no . .
C73 C76 2.769(7) no . .
C76 C77 2.894(8) no . .
C76 C78 3.154(7) no . .
C77 C80 2.797(6) no . .
C78 C81 2.795(8) no . .
C79 C82 2.790(8) no . .
Cl2 N3 3.568(5) no . .
Cl2 N8 3.361(6) no . .
Cl2 C45 3.332(6) no . .
Cl3 C24 3.397(5) no . 2_565
Cl3 C29 3.446(5) no . 2_565
S1 N6 3.198(6) no . 2_555
S1 C66 3.585(6) no . 2_555
S2 N2 3.234(6) no . 2_555
S2 C66 3.565(6) no . 2_655
N2 S2 3.234(6) no . 2_555
N2 N6 3.151(7) no . 2_555
N3 Cl2 3.568(5) no . .
N3 C83 3.206(9) no . .
N6 S1 3.198(6) no . 2_555
N6 N2 3.151(7) no . 2_555
N7 C14 3.276(7) no . 2_555
N7 C25 3.500(7) no . .
N8 Cl2 3.361(6) no . .
C10 C72 3.495(8) no . .
C13 C73 3.346(8) no . .
C14 N7 3.276(7) no . 2_555
C15 C35 3.537(8) no . 2_555
C16 C76 3.367(8) no . 1_455
C17 C82 3.571(7) no . 1_455
C24 Cl3 3.397(5) no . 2_565
C25 N7 3.500(7) no . .
C28 C60 3.592(8) no . 1_455
C29 Cl3 3.446(5) no . 2_565
C35 C15 3.537(8) no . 2_555
C37 C61 3.410(8) no . 1_455
C40 C64 3.500(9) no . .
C41 C58 3.566(8) no . .
C45 Cl2 3.332(6) no . .
C49 C74 3.483(8) no . 2_655
C55 C75 3.599(7) no . 1_556
C56 C75 3.567(8) no . 1_556
C58 C41 3.566(8) no . .
C60 C28 3.592(8) no . 1_655
C61 C37 3.410(8) no . 1_655
C62 C69 3.550(8) no . 2_665
C64 C40 3.500(9) no . .
C66 S1 3.585(6) no . 2_555
C66 S2 3.565(6) no . 2_655
C69 C62 3.550(8) no . 2_665
C72 C10 3.495(8) no . .
C73 C13 3.346(8) no . .
C74 C49 3.483(8) no . 2_655
C75 C55 3.599(7) no . 1_554
C75 C56 3.567(8) no . 1_554
C76 C16 3.367(8) no . 1_655
C82 C17 3.571(7) no . 1_655
C83 N3 3.206(9) no . .
N1 H29 2.6120 no . .
N2 H7 2.6152 no . .
N3 H25 2.6245 no . .
N4 H8 2.6147 no . .
N4 H10 2.6550 no . .
N4 H13 2.6192 no . .
N4 H17 2.6872 no . .
N4 H19 2.6496 no . .
N4 H23 2.6149 no . .
N5 H26 2.6359 no . .
N5 H28 2.6575 no . .
N5 H31 2.6560 no . .
N5 H35 2.6288 no . .
N5 H37 2.6233 no . .
N5 H41 2.6592 no . .
N6 H66 2.7273 no . .
N7 H48 2.7353 no . .
N8 H70 2.7559 no . .
N9 H49 2.6196 no . .
N9 H51 2.6602 no . .
N9 H54 2.6408 no . .
N9 H58 2.6383 no . .
N9 H60 2.6635 no . .
N9 H64 2.6075 no . .
N10 H67 2.6478 no . .
N10 H69 2.6262 no . .
N10 H72 2.6575 no . .
N10 H76 2.6144 no . .
N10 H78 2.6292 no . .
N10 H82 2.6479 no . .
C1 H29 2.8668 no . .
C2 H4 3.2369 no . .
C2 H7 2.8326 no . .
C3 H7 2.6865 no . .
C3 H11 2.6916 no . .
C4 H11 2.8200 no . .
C5 H4 3.1935 no . .
C5 H25 2.6407 no . .
C5 H29 2.7031 no . .
C6 H4 2.6383 no . .
C6 H8 3.2821 no . .
C6 H10 3.2970 no . .
C7 H11 3.2753 no . .
C7 H13 3.5378 no . .
C8 H10 3.2765 no . .
C8 H13 2.7891 no . .
C8 H23 3.4673 no . .
C9 H7 3.2678 no . .
C9 H11 3.2746 no . .
C9 H13 2.5724 no . .
C9 H23 2.6491 no . .
C10 H8 3.2747 no . .
C10 H13 3.3001 no . .
C10 H23 2.9116 no . .
C11 H4 2.7704 no . .
C11 H7 3.2759 no . .
C12 H8 2.8047 no . .
C12 H14 3.2859 no . .
C12 H16 3.2806 no . .
C12 H19 2.7345 no . .
C13 H8 2.9941 no . .
C13 H15 3.2682 no . .
C13 H17 3.2826 no . .
C14 H16 3.2566 no . .
C15 H13 3.2627 no . .
C15 H17 3.2720 no . .
C16 H14 3.2598 no . .
C17 H13 3.2815 no . .
C17 H15 3.2726 no . .
C17 H19 2.7376 no . .
C18 H10 2.8516 no . .
C18 H17 2.7876 no . .
C18 H20 3.2969 no . .
C18 H22 3.2772 no . .
C19 H17 2.7213 no . .
C19 H21 3.2796 no . .
C19 H23 3.2688 no . .
C20 H22 3.2744 no . .
C21 H19 3.2740 no . .
C21 H23 3.2731 no . .
C22 H20 3.2773 no . .
C23 H10 3.0194 no . .
C23 H19 3.2671 no . .
C23 H21 3.2760 no . .
C24 H26 3.2957 no . .
C24 H28 3.2885 no . .
C25 H29 3.2728 no . .
C26 H28 3.2852 no . .
C26 H35 3.5069 no . .
C26 H37 2.7624 no . .
C27 H25 3.2825 no . .
C27 H29 3.2847 no . .
C27 H35 2.6495 no . .
C27 H37 2.6208 no . .
C28 H26 3.2848 no . .
C28 H35 2.8182 no . .
C28 H37 3.4782 no . .
C29 H25 3.2708 no . .
C30 H28 2.7939 no . .
C30 H32 3.2821 no . .
C30 H34 3.2880 no . .
C30 H41 2.7403 no . .
C31 H33 3.2790 no . .
C31 H35 3.2804 no . .
C31 H41 2.7420 no . .
C32 H34 3.2625 no . .
C33 H31 3.2774 no . .
C33 H35 3.2682 no . .
C34 H32 3.2599 no . .
C35 H28 2.9146 no . .
C35 H31 3.2808 no . .
C35 H33 3.2733 no . .
C36 H26 2.7672 no . .
C36 H31 2.7588 no . .
C36 H38 3.2862 no . .
C36 H40 3.2750 no . .
C37 H26 2.8981 no . .
C37 H39 3.2701 no . .
C37 H41 3.2831 no . .
C38 H40 3.2402 no . .
C39 H37 3.2630 no . .
C39 H41 3.2896 no . .
C40 H38 3.2447 no . .
C41 H31 2.7870 no . .
C41 H37 3.2813 no . .
C41 H39 3.2907 no . .
C42 H66 2.9237 no . .
C43 H45 3.2349 no . .
C43 H48 2.9431 no . .
C44 H48 2.7042 no . .
C44 H52 2.6599 no . .
C45 H52 2.7560 no . .
C46 H45 3.2364 no . .
C46 H66 2.6810 no . .
C46 H70 2.6613 no . .
C47 H45 2.5810 no . .
C47 H49 3.2912 no . .
C47 H51 3.2971 no . .
C48 H52 3.2636 no . .
C49 H51 3.2736 no . .
C49 H58 3.0660 no . .
C50 H48 3.3005 no . .
C50 H52 3.2900 no . .
C50 H58 2.8878 no . .
C50 H60 2.7421 no . .
C51 H49 3.2732 no . .
C51 H60 2.6300 no . .
C52 H45 2.7312 no . .
C52 H48 3.2636 no . .
C53 H49 2.5454 no . .
C53 H55 3.2708 no . .
C53 H57 3.2643 no . .
C53 H64 2.5862 no . .
C54 H49 3.2643 no . .
C54 H56 3.2867 no . .
C54 H58 3.2777 no . .
C54 H64 2.8357 no . .
C55 H57 3.2538 no . .
C56 H54 3.2853 no . .
C56 H58 3.2759 no . .
C57 H55 3.2517 no . .
C58 H49 2.8264 no . .
C58 H54 3.2789 no . .
C58 H56 3.2803 no . .
C58 H64 3.3246 no . .
C59 H51 2.7982 no . .
C59 H54 2.8236 no . .
C59 H61 3.2905 no . .
C59 H63 3.2762 no . .
C60 H51 2.6901 no . .
C60 H62 3.2842 no . .
C60 H64 3.2619 no . .
C61 H63 3.2621 no . .
C62 H60 3.2808 no . .
C62 H64 3.2548 no . .
C63 H61 3.2610 no . .
C64 H54 2.9945 no . .
C64 H60 3.2642 no . .
C64 H62 3.2607 no . .
C65 H67 3.3004 no . .
C65 H69 3.2851 no . .
C66 H70 3.2761 no . .
C67 H69 3.2898 no . .
C67 H72 2.7039 no . .
C68 H66 3.2906 no . .
C68 H70 3.2861 no . .
C68 H72 2.7955 no . .
C68 H82 2.8148 no . .
C69 H67 3.2912 no . .
C69 H82 2.9237 no . .
C70 H66 3.2752 no . .
C71 H67 2.6693 no . .
C71 H73 3.2830 no . .
C71 H75 3.2897 no . .
C71 H78 2.8168 no . .
C72 H67 2.6512 no . .
C72 H74 3.2726 no . .
C72 H76 3.2586 no . .
C73 H75 3.2425 no . .
C74 H72 3.2644 no . .
C74 H76 3.2653 no . .
C75 H73 3.2428 no . .
C76 H72 3.2585 no . .
C76 H74 3.2729 no . .
C76 H78 3.0380 no . .
C77 H69 2.6214 no . .
C77 H76 2.6150 no . .
C77 H79 3.2759 no . .
C77 H81 3.2822 no . .
C78 H69 3.4669 no . .
C78 H76 2.8784 no . .
C78 H80 3.2670 no . .
C78 H82 3.2828 no . .
C79 H81 3.2723 no . .
C80 H78 3.2670 no . .
C80 H82 3.2818 no . .
C81 H79 3.2711 no . .
C82 H69 2.7878 no . .
C82 H76 3.3572 no . .
C82 H78 3.2812 no . .
C82 H80 3.2825 no . .
H4 H11 2.3613 no . .
H7 H8 2.3107 no . .
H8 H13 2.9731 no . .
H10 H11 2.3264 no . .
H10 H23 2.8935 no . .
H13 H14 2.3315 no . .
H14 H15 2.3395 no . .
H15 H16 2.3415 no . .
H16 H17 2.3236 no . .
H17 H19 2.5543 no . .
H19 H20 2.3423 no . .
H20 H21 2.3570 no . .
H21 H22 2.3515 no . .
H22 H23 2.3229 no . .
H25 H26 2.3253 no . .
H26 H37 2.8364 no . .
H28 H29 2.3286 no . .
H28 H35 2.7906 no . .
H31 H32 2.3287 no . .
H31 H41 2.6433 no . .
H32 H33 2.3471 no . .
H33 H34 2.3402 no . .
H34 H35 2.3343 no . .
H37 H38 2.3435 no . .
H38 H39 2.3143 no . .
H39 H40 2.3463 no . .
H40 H41 2.3434 no . .
H45 H52 2.3910 no . .
H48 H49 2.3256 no . .
H49 H58 2.9532 no . .
H51 H52 2.3217 no . .
H51 H60 2.3819 no . .
H54 H55 2.3414 no . .
H54 H64 2.9544 no . .
H55 H56 2.3371 no . .
H56 H57 2.3488 no . .
H57 H58 2.3347 no . .
H60 H61 2.3476 no . .
H61 H62 2.3509 no . .
H62 H63 2.3387 no . .
H63 H64 2.3179 no . .
H66 H67 2.3424 no . .
H67 H72 2.5010 no . .
H69 H70 2.3302 no . .
H69 H82 2.7881 no . .
H72 H73 2.3279 no . .
H73 H74 2.3399 no . .
H74 H75 2.3310 no . .
H75 H76 2.3328 no . .
H76 H78 3.0097 no . .
H78 H79 2.3342 no . .
H79 H80 2.3346 no . .
H80 H81 2.3518 no . .
H81 H82 2.3544 no . .
Cl1 H25 3.3916 no . .
Cl1 H37 3.2544 no . .
Cl1 H38 3.4061 no . .
Cl1 H45 2.8386 no . 2_665
Cl1 H52 3.3497 no . .
Cl2 H4 3.4417 no . .
Cl2 H25 3.5030 no . .
Cl2 H45 3.4619 no . .
Cl2 H51 3.2582 no . 2_665
Cl2 H52 3.3416 no . .
Cl2 H52 3.1198 no . 2_665
Cl2 H70 3.5670 no . .
Cl3 H37 3.4879 no . 2_565
Cl3 H60 3.1600 no . 2_665
Cl3 H83 3.0263 no . 2_565
S1 H66 3.2321 no . 2_555
S1 H72 3.4396 no . 2_555
S2 H7 3.3843 no . 2_555
S2 H13 3.5441 no . 2_555
S2 H14 3.4276 no . 2_555
S2 H66 2.9471 no . 2_655
N1 H13 3.3498 no . 2_555
N1 H72 3.3495 no . 2_555
N1 H73 3.0828 no . 2_555
N3 H83 2.3129 no . .
N4 H82 3.0566 no . 1_455
N5 H58 3.0350 no . .
N6 H66 3.2834 no . 2_655
N7 H14 2.7689 no . 2_555
N7 H25 3.0890 no . .
N7 H66 3.0940 no . 2_655
N7 H67 3.3182 no . 2_655
N8 H7 2.8804 no . 1_655
N9 H28 3.2446 no . 1_655
N10 H10 3.0629 no . .
C4 H83 3.1109 no . .
C5 H83 3.2119 no . .
C6 H38 3.1650 no . 2_565
C7 H38 3.1554 no . 2_565
C7 H39 3.4660 no . 2_565
C8 H39 3.0824 no . 2_565
C8 H82 3.5235 no . 1_455
C9 H39 3.5676 no . 2_565
C9 H72 3.4433 no . .
C10 H62 3.1714 no . 2_665
C10 H72 2.8547 no . .
C11 H61 3.5308 no . 2_665
C11 H62 3.5990 no . 2_665
C11 H72 3.3749 no . .
C12 H82 3.3098 no . 1_455
C13 H73 2.8123 no . .
C14 H35 3.0186 no . 2_555
C14 H73 3.2131 no . .
C15 H35 2.7067 no . 2_555
C15 H48 3.4827 no . 2_555
C15 H49 3.4427 no . 2_555
C15 H57 3.5991 no . 2_555
C15 H58 3.3744 no . 2_555
C16 H33 3.0515 no . 1_554
C16 H35 3.3510 no . 2_555
C16 H57 3.4542 no . 2_555
C16 H76 3.0302 no . 1_455
C17 H33 3.1424 no . 1_554
C17 H76 3.3237 no . 1_455
C17 H82 3.1643 no . 1_455
C18 H78 3.1631 no . .
C18 H81 3.4123 no . 1_455
C18 H82 3.2457 no . 1_455
C19 H78 2.8631 no . .
C20 H41 3.5128 no . 1_554
C20 H78 2.9343 no . .
C20 H79 3.2987 no . .
C21 H22 3.5405 no . 2_564
C21 H78 3.2353 no . .
C21 H79 3.0488 no . .
C21 H80 3.1516 no . 2_664
C21 H81 3.4438 no . 1_455
C21 H81 3.3572 no . 2_664
C22 H62 3.4674 no . 2_665
C22 H78 3.4433 no . .
C22 H80 3.1366 no . 2_664
C22 H81 2.9274 no . 1_455
C23 H62 3.2190 no . 2_665
C23 H78 3.4117 no . .
C23 H81 2.9045 no . 1_455
C23 H82 3.3383 no . 1_455
C24 H14 2.9115 no . 2_555
C24 H83 3.3434 no . .
C25 H14 2.8465 no . 2_555
C25 H83 3.0378 no . .
C26 H14 3.0738 no . 2_555
C26 H15 3.5061 no . 2_555
C27 H14 3.4032 no . 2_555
C27 H60 3.5131 no . 1_455
C28 H14 3.4066 no . 2_555
C28 H60 3.0019 no . 1_455
C28 H73 3.3227 no . 2_555
C28 H74 3.3972 no . 2_555
C29 H14 3.1620 no . 2_555
C29 H73 2.9823 no . 2_555
C30 H54 3.2450 no . 1_455
C30 H57 3.4871 no . .
C30 H58 3.1442 no . .
C31 H54 2.9224 no . 1_455
C32 H17 3.4476 no . 1_556
C32 H54 2.8020 no . 1_455
C32 H55 3.4820 no . 1_455
C33 H16 3.3426 no . 1_556
C33 H17 3.2126 no . 1_556
C33 H54 2.9758 no . 1_455
C33 H55 3.0404 no . 1_455
C33 H57 3.4144 no . .
C33 H76 3.5935 no . 1_456
C34 H54 3.2324 no . 1_455
C34 H56 3.4751 no . 2_556
C34 H57 2.8542 no . .
C34 H74 3.0411 no . 2_555
C35 H15 3.3761 no . 2_555
C35 H54 3.3574 no . 1_455
C35 H57 2.8891 no . .
C35 H58 3.1925 no . .
C35 H74 3.0084 no . 2_555
C36 H58 3.2772 no . .
C36 H61 3.5063 no . 1_455
C37 H61 2.8369 no . 1_455
C38 H23 3.5700 no . 2_565
C38 H61 3.3340 no . 1_455
C39 H23 2.9500 no . 2_565
C39 H70 3.3219 no . 2_665
C40 H23 3.0434 no . 2_565
C40 H64 3.2383 no . .
C40 H81 3.5773 no . 2_665
C41 H58 3.0614 no . .
C41 H64 3.4868 no . .
C42 H66 3.4906 no . 2_655
C43 H25 3.0971 no . .
C43 H66 3.4064 no . 2_655
C44 H25 3.1363 no . .
C46 H7 3.0219 no . 1_655
C47 H25 3.1227 no . .
C47 H26 3.3837 no . .
C47 H29 3.3752 no . 1_655
C48 H15 3.2086 no . 2_555
C48 H26 3.5870 no . .
C48 H29 3.0924 no . 1_655
C49 H15 2.9465 no . 2_555
C49 H26 3.5373 no . .
C49 H28 3.3313 no . 1_655
C49 H29 3.2110 no . 1_655
C49 H74 3.4670 no . 2_655
C50 H26 3.2124 no . .
C50 H28 3.2238 no . 1_655
C51 H26 2.9083 no . .
C52 H25 3.2622 no . .
C52 H26 3.0018 no . .
C53 H41 3.5724 no . .
C54 H74 3.1537 no . 2_655
C54 H75 3.3085 no . 2_655
C55 H20 3.5423 no . 1_556
C55 H75 3.0748 no . 1_556
C55 H75 2.9085 no . 2_655
C55 H76 3.4311 no . 1_556
C56 H19 3.4325 no . 1_556
C56 H20 3.0598 no . 1_556
C56 H34 3.5399 no . 2_556
C56 H75 3.1141 no . 1_556
C56 H75 3.0450 no . 2_655
C57 H15 3.3108 no . 2_555
C57 H16 3.1452 no . 2_555
C57 H20 2.9196 no . 1_556
C57 H41 3.5955 no . .
C57 H75 3.5596 no . 2_655
C58 H15 2.9258 no . 2_555
C58 H20 3.3126 no . 1_556
C58 H41 2.9723 no . .
C59 H28 3.4341 no . 1_655
C60 H28 3.1545 no . 1_655
C60 H37 3.5974 no . 1_655
C61 H31 3.5248 no . 1_655
C61 H37 3.2096 no . 1_655
C61 H69 3.3880 no . 2_665
C62 H10 3.5033 no . 2_665
C62 H31 3.3317 no . 1_655
C62 H69 2.7606 no . 2_665
C63 H31 3.4696 no . 1_655
C63 H40 3.4128 no . .
C63 H69 3.0248 no . 2_665
C63 H79 3.3758 no . 1_556
C63 H80 3.2976 no . 1_556
C64 H40 3.0182 no . .
C64 H79 3.4130 no . 1_556
C65 H7 2.9933 no . 1_655
C65 H8 3.2783 no . 1_655
C65 H11 3.3669 no . .
C66 H7 3.3003 no . 1_655
C66 H8 3.0911 no . 1_655
C67 H8 3.0004 no . 1_655
C68 H8 3.1394 no . 1_655
C68 H10 3.2026 no . .
C68 H11 3.4021 no . .
C69 H8 3.3081 no . 1_655
C69 H10 3.3522 no . .
C69 H11 3.0393 no . .
C69 H39 3.0199 no . 2_665
C69 H62 3.4316 no . 2_665
C70 H7 3.5938 no . 1_655
C70 H8 3.3437 no . 1_655
C70 H11 3.0533 no . .
C70 H39 2.9230 no . 2_665
C71 H10 3.3282 no . .
C72 H10 3.1144 no . .
C72 H13 3.3337 no . .
C72 H48 3.5675 no . 2_655
C73 H13 3.0583 no . .
C73 H29 3.3268 no . 2_555
C73 H48 3.5153 no . 2_655
C73 H49 3.1644 no . 2_655
C74 H28 3.4631 no . 2_555
C74 H34 3.5377 no . 2_555
C74 H49 2.7052 no . 2_655
C74 H56 3.4270 no . 1_554
C75 H16 3.2727 no . 1_655
C75 H49 3.0565 no . 2_655
C75 H55 2.9625 no . 1_554
C75 H56 2.9171 no . 1_554
C76 H16 2.9143 no . 1_655
C76 H55 3.0338 no . 1_554
C77 H63 3.5041 no . 2_665
C78 H62 3.5607 no . 2_665
C78 H63 3.1697 no . 2_665
C79 H32 3.2893 no . 1_654
C79 H63 3.4086 no . 1_554
C79 H63 2.9283 no . 2_665
C79 H80 3.2388 no . 2_664
C80 H21 3.2090 no . 2_664
C80 H22 3.4645 no . 2_664
C80 H32 2.7864 no . 1_654
C80 H63 3.3571 no . 1_554
C80 H63 2.9876 no . 2_665
C80 H79 3.2533 no . 2_664
C81 H17 3.5442 no . 1_655
C81 H21 3.1076 no . 2_664
C81 H32 2.8870 no . 1_654
C81 H40 3.1435 no . 2_665
C81 H63 3.3072 no . 2_665
C82 H17 3.0274 no . 1_655
C82 H32 3.4609 no . 1_654
C82 H40 3.4481 no . 2_665
C82 H63 3.5532 no . 2_665
C83 H4 3.5571 no . .
C83 H25 3.2344 no . .
H4 Cl2 3.4417 no . .
H4 C83 3.5571 no . .
H4 H38 3.5719 no . 2_565
H4 H61 3.1663 no . 2_665
H4 H83 3.0394 no . .
H7 S2 3.3843 no . 2_555
H7 N8 2.8804 no . 1_455
H7 C46 3.0219 no . 1_455
H7 C65 2.9933 no . 1_455
H7 C66 3.3003 no . 1_455
H7 C70 3.5938 no . 1_455
H7 H38 3.3591 no . 2_565
H7 H66 3.4286 no . 1_455
H8 C65 3.2783 no . 1_455
H8 C66 3.0911 no . 1_455
H8 C67 3.0004 no . 1_455
H8 C68 3.1394 no . 1_455
H8 C69 3.3081 no . 1_455
H8 C70 3.3437 no . 1_455
H8 H39 3.0185 no . 2_565
H8 H66 3.5688 no . 1_455
H8 H67 3.4099 no . 1_455
H8 H82 2.9494 no . 1_455
H10 N10 3.0629 no . .
H10 C62 3.5033 no . 2_665
H10 C68 3.2026 no . .
H10 C69 3.3522 no . .
H10 C71 3.3282 no . .
H10 C72 3.1144 no . .
H10 H62 2.6447 no . 2_665
H10 H69 3.3123 no . .
H10 H72 2.6405 no . .
H10 H78 3.1197 no . .
H11 C65 3.3669 no . .
H11 C68 3.4021 no . .
H11 C69 3.0393 no . .
H11 C70 3.0533 no . .
H11 H61 3.2037 no . 2_665
H11 H62 3.4419 no . 2_665
H11 H69 3.3430 no . .
H11 H70 3.4054 no . .
H11 H72 3.5159 no . .
H13 S2 3.5441 no . 2_555
H13 N1 3.3498 no . 2_555
H13 C72 3.3337 no . .
H13 C73 3.0583 no . .
H13 H72 3.0091 no . .
H13 H73 2.4866 no . .
H14 S2 3.4276 no . 2_555
H14 N7 2.7689 no . 2_555
H14 C24 2.9115 no . 2_555
H14 C25 2.8465 no . 2_555
H14 C26 3.0738 no . 2_555
H14 C27 3.4032 no . 2_555
H14 C28 3.4066 no . 2_555
H14 C29 3.1620 no . 2_555
H14 H25 3.2445 no . 2_555
H14 H26 3.5365 no . 2_555
H14 H35 3.1746 no . 2_555
H14 H73 3.2325 no . .
H15 C26 3.5061 no . 2_555
H15 C35 3.3761 no . 2_555
H15 C48 3.2086 no . 2_555
H15 C49 2.9465 no . 2_555
H15 C57 3.3108 no . 2_555
H15 C58 2.9258 no . 2_555
H15 H26 3.4458 no . 2_555
H15 H35 2.6460 no . 2_555
H15 H48 3.1531 no . 2_555
H15 H49 2.7340 no . 2_555
H15 H57 3.2094 no . 2_555
H15 H58 2.5130 no . 2_555
H16 C33 3.3426 no . 1_554
H16 C57 3.1452 no . 2_555
H16 C75 3.2727 no . 1_455
H16 C76 2.9143 no . 1_455
H16 H33 2.4113 no . 1_554
H16 H57 2.9079 no . 2_555
H16 H75 3.1878 no . 1_455
H16 H76 2.5286 no . 1_455
H17 C32 3.4476 no . 1_554
H17 C33 3.2126 no . 1_554
H17 C81 3.5442 no . 1_455
H17 C82 3.0274 no . 1_455
H17 H32 3.0676 no . 1_554
H17 H33 2.6136 no . 1_554
H17 H76 3.0751 no . 1_455
H17 H82 2.7947 no . 1_455
H19 C56 3.4325 no . 1_554
H19 H56 3.0427 no . 1_554
H19 H78 3.2064 no . .
H20 C55 3.5423 no . 1_554
H20 C56 3.0598 no . 1_554
H20 C57 2.9196 no . 1_554
H20 C58 3.3126 no . 1_554
H20 H41 2.8717 no . 1_554
H20 H56 3.3588 no . 1_554
H20 H57 3.1361 no . 1_554
H20 H64 3.3280 no . 1_554
H20 H78 3.3443 no . .
H20 H79 3.3727 no . .
H21 C80 3.2090 no . 2_664
H21 C81 3.1076 no . 2_664
H21 H22 3.1627 no . 2_564
H21 H40 2.9384 no . 1_554
H21 H41 3.2395 no . 1_554
H21 H64 3.3924 no . 1_554
H21 H79 2.9526 no . .
H21 H80 2.7629 no . 2_664
H21 H81 2.5603 no . 2_664
H22 C21 3.5405 no . 2_564
H22 C80 3.4645 no . 2_664
H22 H21 3.1627 no . 2_564
H22 H31 3.0841 no . 2_565
H22 H62 3.3897 no . 2_665
H22 H80 2.7114 no . 2_664
H22 H81 3.1596 no . 1_455
H22 H81 3.2210 no . 2_664
H23 C38 3.5700 no . 2_565
H23 C39 2.9500 no . 2_565
H23 C40 3.0434 no . 2_565
H23 H39 3.0083 no . 2_565
H23 H40 3.1435 no . 2_565
H23 H62 2.9544 no . 2_665
H23 H81 3.1182 no . 1_455
H23 H82 3.2453 no . 1_455
H25 Cl1 3.3916 no . .
H25 Cl2 3.5030 no . .
H25 N7 3.0890 no . .
H25 C43 3.0971 no . .
H25 C44 3.1363 no . .
H25 C47 3.1227 no . .
H25 C52 3.2622 no . .
H25 C83 3.2344 no . .
H25 H14 3.2445 no . 2_555
H25 H52 3.2801 no . .
H25 H83 2.6735 no . .
H26 C47 3.3837 no . .
H26 C48 3.5870 no . .
H26 C49 3.5373 no . .
H26 C50 3.2124 no . .
H26 C51 2.9083 no . .
H26 C52 3.0018 no . .
H26 H14 3.5365 no . 2_555
H26 H15 3.4458 no . 2_555
H26 H51 3.2257 no . .
H26 H52 3.3691 no . .
H26 H58 3.1741 no . .
H28 N9 3.2446 no . 1_455
H28 C49 3.3313 no . 1_455
H28 C50 3.2238 no . 1_455
H28 C59 3.4341 no . 1_455
H28 C60 3.1545 no . 1_455
H28 C74 3.4631 no . 2_555
H28 H49 3.3512 no . 1_455
H28 H54 3.2685 no . 1_455
H28 H60 2.7121 no . 1_455
H28 H73 3.2595 no . 2_555
H28 H74 2.7691 no . 2_555
H29 C47 3.3752 no . 1_455
H29 C48 3.0924 no . 1_455
H29 C49 3.2110 no . 1_455
H29 C73 3.3268 no . 2_555
H29 H48 3.3755 no . 1_455
H29 H49 3.5237 no . 1_455
H29 H73 2.6333 no . 2_555
H31 C61 3.5248 no . 1_455
H31 C62 3.3317 no . 1_455
H31 C63 3.4696 no . 1_455
H31 H22 3.0841 no . 2_565
H31 H54 3.3528 no . 1_455
H31 H80 3.4888 no . 1_456
H32 C79 3.2893 no . 1_456
H32 C80 2.7864 no . 1_456
H32 C81 2.8870 no . 1_456
H32 C82 3.4609 no . 1_456
H32 H17 3.0676 no . 1_556
H32 H54 3.2040 no . 1_455
H32 H55 3.5679 no . 1_455
H32 H76 3.5556 no . 1_456
H32 H80 2.9730 no . 1_456
H32 H81 3.1335 no . 1_456
H33 C16 3.0515 no . 1_556
H33 C17 3.1424 no . 1_556
H33 H16 2.4113 no . 1_556
H33 H17 2.6136 no . 1_556
H33 H54 3.4599 no . 1_455
H33 H55 2.8180 no . 1_455
H33 H56 3.5498 no . 2_556
H33 H76 2.8487 no . 1_456
H34 C56 3.5399 no . 2_556
H34 C74 3.5377 no . 2_555
H34 H56 2.7475 no . 2_556
H34 H57 3.0253 no . .
H34 H57 3.4372 no . 2_556
H34 H74 2.9599 no . 2_555
H35 C14 3.0186 no . 2_555
H35 C15 2.7067 no . 2_555
H35 C16 3.3510 no . 2_555
H35 H14 3.1746 no . 2_555
H35 H15 2.6460 no . 2_555
H35 H57 3.0781 no . .
H35 H58 3.1133 no . .
H35 H73 3.5899 no . 2_555
H35 H74 2.9043 no . 2_555
H37 Cl1 3.2544 no . .
H37 Cl3 3.4879 no . 2_565
H37 C60 3.5974 no . 1_455
H37 C61 3.2096 no . 1_455
H37 H60 3.3127 no . 1_455
H37 H61 2.5839 no . 1_455
H38 Cl1 3.4061 no . .
H38 C6 3.1650 no . 2_565
H38 C7 3.1554 no . 2_565
H38 H4 3.5719 no . 2_565
H38 H7 3.3591 no . 2_565
H38 H61 3.4325 no . 1_455
H39 C7 3.4660 no . 2_565
H39 C8 3.0824 no . 2_565
H39 C9 3.5676 no . 2_565
H39 C69 3.0199 no . 2_665
H39 C70 2.9230 no . 2_665
H39 H8 3.0185 no . 2_565
H39 H23 3.0083 no . 2_565
H39 H69 2.9364 no . 2_665
H39 H70 2.7234 no . 2_665
H39 H82 3.0389 no . 2_665
H40 C63 3.4128 no . .
H40 C64 3.0182 no . .
H40 C81 3.1435 no . 2_665
H40 C82 3.4481 no . 2_665
H40 H21 2.9384 no . 1_556
H40 H23 3.1435 no . 2_565
H40 H63 3.4284 no . .
H40 H64 2.7125 no . .
H40 H69 3.5626 no . 2_665
H40 H81 2.8158 no . 2_665
H40 H82 3.3634 no . 2_665
H41 C20 3.5128 no . 1_556
H41 C53 3.5724 no . .
H41 C57 3.5955 no . .
H41 C58 2.9723 no . .
H41 H20 2.8717 no . 1_556
H41 H21 3.2395 no . 1_556
H41 H58 2.6229 no . .
H41 H64 3.1797 no . .
H45 Cl1 2.8386 no . 2_665
H45 Cl2 3.4619 no . .
H48 C15 3.4827 no . 2_555
H48 C72 3.5675 no . 2_655
H48 C73 3.5153 no . 2_655
H48 H15 3.1531 no . 2_555
H48 H29 3.3755 no . 1_655
H48 H67 2.6956 no . 2_655
H49 C15 3.4427 no . 2_555
H49 C73 3.1644 no . 2_655
H49 C74 2.7052 no . 2_655
H49 C75 3.0565 no . 2_655
H49 H15 2.7340 no . 2_555
H49 H28 3.3512 no . 1_655
H49 H29 3.5237 no . 1_655
H49 H73 3.4868 no . 2_655
H49 H74 2.7601 no . 2_655
H49 H75 3.3311 no . 2_655
H51 Cl2 3.2582 no . 2_665
H51 H26 3.2257 no . .
H52 Cl1 3.3497 no . .
H52 Cl2 3.3416 no . .
H52 Cl2 3.1198 no . 2_665
H52 H25 3.2801 no . .
H52 H26 3.3691 no . .
H54 C30 3.2450 no . 1_655
H54 C31 2.9224 no . 1_655
H54 C32 2.8020 no . 1_655
H54 C33 2.9758 no . 1_655
H54 C34 3.2324 no . 1_655
H54 C35 3.3574 no . 1_655
H54 H28 3.2685 no . 1_655
H54 H31 3.3528 no . 1_655
H54 H32 3.2040 no . 1_655
H54 H33 3.4599 no . 1_655
H54 H74 3.0121 no . 2_655
H55 C32 3.4820 no . 1_655
H55 C33 3.0404 no . 1_655
H55 C75 2.9625 no . 1_556
H55 C76 3.0338 no . 1_556
H55 H32 3.5679 no . 1_655
H55 H33 2.8180 no . 1_655
H55 H56 3.5887 no . 2_656
H55 H75 2.4449 no . 1_556
H55 H75 3.1248 no . 2_655
H55 H76 2.5953 no . 1_556
H56 C34 3.4751 no . 2_556
H56 C74 3.4270 no . 1_556
H56 C75 2.9171 no . 1_556
H56 H19 3.0427 no . 1_556
H56 H20 3.3588 no . 1_556
H56 H33 3.5498 no . 2_556
H56 H34 2.7475 no . 2_556
H56 H55 3.5887 no . 2_656
H56 H74 3.4716 no . 1_556
H56 H75 2.5438 no . 1_556
H56 H75 3.3232 no . 2_655
H57 C15 3.5991 no . 2_555
H57 C16 3.4542 no . 2_555
H57 C30 3.4871 no . .
H57 C33 3.4144 no . .
H57 C34 2.8542 no . .
H57 C35 2.8891 no . .
H57 H15 3.2094 no . 2_555
H57 H16 2.9079 no . 2_555
H57 H20 3.1361 no . 1_556
H57 H34 3.0253 no . .
H57 H34 3.4372 no . 2_556
H57 H35 3.0781 no . .
H58 N5 3.0350 no . .
H58 C15 3.3744 no . 2_555
H58 C30 3.1442 no . .
H58 C35 3.1925 no . .
H58 C36 3.2772 no . .
H58 C41 3.0614 no . .
H58 H15 2.5130 no . 2_555
H58 H26 3.1741 no . .
H58 H35 3.1133 no . .
H58 H41 2.6229 no . .
H60 Cl3 3.1600 no . 2_665
H60 C27 3.5131 no . 1_655
H60 C28 3.0019 no . 1_655
H60 H28 2.7121 no . 1_655
H60 H37 3.3127 no . 1_655
H61 C11 3.5308 no . 2_665
H61 C36 3.5063 no . 1_655
H61 C37 2.8369 no . 1_655
H61 C38 3.3340 no . 1_655
H61 H4 3.1663 no . 2_665
H61 H11 3.2037 no . 2_665
H61 H37 2.5839 no . 1_655
H61 H38 3.4325 no . 1_655
H62 C10 3.1714 no . 2_665
H62 C11 3.5990 no . 2_665
H62 C22 3.4674 no . 2_665
H62 C23 3.2190 no . 2_665
H62 C69 3.4316 no . 2_665
H62 C78 3.5607 no . 2_665
H62 H10 2.6447 no . 2_665
H62 H11 3.4419 no . 2_665
H62 H22 3.3897 no . 2_665
H62 H23 2.9544 no . 2_665
H62 H69 2.7400 no . 2_665
H62 H78 3.4913 no . 2_665
H63 C77 3.5041 no . 2_665
H63 C78 3.1697 no . 2_665
H63 C79 3.4086 no . 1_556
H63 C79 2.9283 no . 2_665
H63 C80 3.3571 no . 1_556
H63 C80 2.9876 no . 2_665
H63 C81 3.3072 no . 2_665
H63 C82 3.5532 no . 2_665
H63 H40 3.4284 no . .
H63 H69 3.1636 no . 2_665
H63 H79 2.8018 no . 1_556
H63 H79 3.2985 no . 2_665
H63 H80 2.7015 no . 1_556
H63 H80 3.3693 no . 2_665
H64 C40 3.2383 no . .
H64 C41 3.4868 no . .
H64 H20 3.3280 no . 1_556
H64 H21 3.3924 no . 1_556
H64 H40 2.7125 no . .
H64 H41 3.1797 no . .
H64 H79 2.8805 no . 1_556
H66 S1 3.2321 no . 2_555
H66 S2 2.9471 no . 2_655
H66 N6 3.2834 no . 2_655
H66 N7 3.0940 no . 2_655
H66 C42 3.4906 no . 2_655
H66 C43 3.4064 no . 2_655
H66 H7 3.4286 no . 1_655
H66 H8 3.5688 no . 1_655
H67 N7 3.3182 no . 2_655
H67 H8 3.4099 no . 1_655
H67 H48 2.6956 no . 2_655
H69 C61 3.3880 no . 2_665
H69 C62 2.7606 no . 2_665
H69 C63 3.0248 no . 2_665
H69 H10 3.3123 no . .
H69 H11 3.3430 no . .
H69 H39 2.9364 no . 2_665
H69 H40 3.5626 no . 2_665
H69 H62 2.7400 no . 2_665
H69 H63 3.1636 no . 2_665
H70 Cl2 3.5670 no . .
H70 C39 3.3219 no . 2_665
H70 H11 3.4054 no . .
H70 H39 2.7234 no . 2_665
H72 S1 3.4396 no . 2_555
H72 N1 3.3495 no . 2_555
H72 C9 3.4433 no . .
H72 C10 2.8547 no . .
H72 C11 3.3749 no . .
H72 H10 2.6405 no . .
H72 H11 3.5159 no . .
H72 H13 3.0091 no . .
H73 N1 3.0828 no . 2_555
H73 C13 2.8123 no . .
H73 C14 3.2131 no . .
H73 C28 3.3227 no . 2_555
H73 C29 2.9823 no . 2_555
H73 H13 2.4866 no . .
H73 H14 3.2325 no . .
H73 H28 3.2595 no . 2_555
H73 H29 2.6333 no . 2_555
H73 H35 3.5899 no . 2_555
H73 H49 3.4868 no . 2_655
H74 C28 3.3972 no . 2_555
H74 C34 3.0411 no . 2_555
H74 C35 3.0084 no . 2_555
H74 C49 3.4670 no . 2_655
H74 C54 3.1537 no . 2_655
H74 H28 2.7691 no . 2_555
H74 H34 2.9599 no . 2_555
H74 H35 2.9043 no . 2_555
H74 H49 2.7601 no . 2_655
H74 H54 3.0121 no . 2_655
H74 H56 3.4716 no . 1_554
H75 C54 3.3085 no . 2_655
H75 C55 3.0748 no . 1_554
H75 C55 2.9085 no . 2_655
H75 C56 3.1141 no . 1_554
H75 C56 3.0450 no . 2_655
H75 C57 3.5596 no . 2_655
H75 H16 3.1878 no . 1_655
H75 H49 3.3311 no . 2_655
H75 H55 2.4449 no . 1_554
H75 H55 3.1248 no . 2_655
H75 H56 2.5438 no . 1_554
H75 H56 3.3232 no . 2_655
H76 C16 3.0302 no . 1_655
H76 C17 3.3237 no . 1_655
H76 C33 3.5935 no . 1_654
H76 C55 3.4311 no . 1_554
H76 H16 2.5286 no . 1_655
H76 H17 3.0751 no . 1_655
H76 H32 3.5556 no . 1_654
H76 H33 2.8487 no . 1_654
H76 H55 2.5953 no . 1_554
H78 C18 3.1631 no . .
H78 C19 2.8631 no . .
H78 C20 2.9343 no . .
H78 C21 3.2353 no . .
H78 C22 3.4433 no . .
H78 C23 3.4117 no . .
H78 H10 3.1197 no . .
H78 H19 3.2064 no . .
H78 H20 3.3443 no . .
H78 H62 3.4913 no . 2_665
H79 C20 3.2987 no . .
H79 C21 3.0488 no . .
H79 C63 3.3758 no . 1_554
H79 C64 3.4130 no . 1_554
H79 C80 3.2533 no . 2_664
H79 H20 3.3727 no . .
H79 H21 2.9526 no . .
H79 H63 2.8018 no . 1_554
H79 H63 3.2985 no . 2_665
H79 H64 2.8805 no . 1_554
H79 H80 2.7797 no . 2_664
H80 C21 3.1516 no . 2_664
H80 C22 3.1366 no . 2_664
H80 C63 3.2976 no . 1_554
H80 C79 3.2388 no . 2_664
H80 H21 2.7629 no . 2_664
H80 H22 2.7114 no . 2_664
H80 H31 3.4888 no . 1_654
H80 H32 2.9730 no . 1_654
H80 H63 2.7015 no . 1_554
H80 H63 3.3693 no . 2_665
H80 H79 2.7797 no . 2_664
H81 C18 3.4123 no . 1_655
H81 C21 3.4438 no . 1_655
H81 C21 3.3572 no . 2_664
H81 C22 2.9274 no . 1_655
H81 C23 2.9045 no . 1_655
H81 C40 3.5773 no . 2_665
H81 H21 2.5603 no . 2_664
H81 H22 3.1596 no . 1_655
H81 H22 3.2210 no . 2_664
H81 H23 3.1182 no . 1_655
H81 H32 3.1335 no . 1_654
H81 H40 2.8158 no . 2_665
H82 N4 3.0566 no . 1_655
H82 C8 3.5235 no . 1_655
H82 C12 3.3098 no . 1_655
H82 C17 3.1643 no . 1_655
H82 C18 3.2457 no . 1_655
H82 C23 3.3383 no . 1_655
H82 H8 2.9494 no . 1_655
H82 H17 2.7947 no . 1_655
H82 H23 3.2453 no . 1_655
H82 H39 3.0389 no . 2_665
H82 H40 3.3634 no . 2_665
H83 Cl3 3.0263 no . 2_565
H83 N3 2.3129 no . .
H83 C4 3.1109 no . .
H83 C5 3.2119 no . .
H83 C24 3.3434 no . .
H83 C25 3.0378 no . .
H83 H4 3.0394 no . .
H83 H25 2.6735 no . .

#==============================================================================

#==============================================================================
# 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
#==============================================================================
