# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_triazole-10
_database_code_depnum_ccdc_archive 'CCDC 1481578'
_audit_update_record             
;
2016-05-24 deposited with the CCDC.
2016-08-16 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C20 H13 F N4 S'
_chemical_formula_moiety         'C20 H13 F N4 S'
_chemical_formula_weight         360.41
_chemical_melting_point          '177-178 degC'

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.927(3)
_cell_length_b                   13.059(3)
_cell_length_c                   13.682(3)
_cell_angle_alpha                69.528(14)
_cell_angle_beta                 89.026(17)
_cell_angle_gamma                78.107(17)
_cell_volume                     1623.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      68.17
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744.00
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_type   none

#==============================================================================
# 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 5.000
_diffrn_reflns_number            20319
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.947
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_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             5638
_reflns_number_gt                1956
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1402
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5638
_refine_ls_number_parameters     469
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0210P)²+0.1000P] 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         0.750
_refine_diff_density_min         -0.390
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.84460(17) 0.43856(14) 0.50810(13) 0.0466(6) Uani 1.0 2 d . . .
S2 S 1.15489(17) 0.06135(14) 0.49194(13) 0.0462(6) Uani 1.0 2 d . . .
F1 F 0.4668(4) 0.5813(3) 0.8654(3) 0.0648(13) Uani 1.0 2 d . . .
F2 F 1.5337(4) -0.0819(3) 0.1346(3) 0.0653(13) Uani 1.0 2 d . . .
N1 N 0.6339(5) 0.3440(4) 0.5328(4) 0.0406(16) Uani 1.0 2 d . . .
N2 N 1.0373(6) 0.3587(4) 0.3222(5) 0.0467(17) Uani 1.0 2 d . . .
N3 N 1.0788(5) 0.3074(5) 0.2572(4) 0.0496(18) Uani 1.0 2 d . . .
N4 N 0.9868(6) 0.2459(5) 0.2519(5) 0.0436(16) Uani 1.0 2 d . . .
N5 N 1.3646(5) 0.1575(4) 0.4681(4) 0.0414(16) Uani 1.0 2 d . . .
N6 N 0.9614(6) 0.1416(5) 0.6771(5) 0.0496(17) Uani 1.0 2 d . . .
N7 N 0.9198(6) 0.1934(5) 0.7430(4) 0.0484(17) Uani 1.0 2 d . . .
N8 N 1.0137(6) 0.2537(5) 0.7490(5) 0.0428(16) Uani 1.0 2 d . . .
C1 C 0.8300(7) 0.3582(5) 0.4342(5) 0.0402(19) Uani 1.0 2 d . . .
C2 C 0.7136(7) 0.3131(6) 0.4596(6) 0.043(2) Uani 1.0 2 d . . .
C3 C 0.6788(7) 0.2415(5) 0.4112(5) 0.047(2) Uani 1.0 2 d . . .
C4 C 0.7633(6) 0.2123(5) 0.3397(5) 0.0419(19) Uani 1.0 2 d . . .
C5 C 0.8807(7) 0.2580(6) 0.3158(5) 0.041(2) Uani 1.0 2 d . . .
C6 C 0.9168(7) 0.3294(6) 0.3613(6) 0.0420(19) Uani 1.0 2 d . . .
C7 C 0.6902(6) 0.4092(5) 0.5647(5) 0.0363(18) Uani 1.0 2 d . . .
C8 C 0.6341(7) 0.4547(6) 0.6433(5) 0.0388(18) Uani 1.0 2 d . . .
C9 C 0.6844(6) 0.5370(5) 0.6639(5) 0.046(2) Uani 1.0 2 d . . .
C10 C 0.6291(7) 0.5801(5) 0.7386(5) 0.048(2) Uani 1.0 2 d . . .
C11 C 0.5225(8) 0.5409(6) 0.7906(6) 0.050(3) Uani 1.0 2 d . . .
C12 C 0.4670(6) 0.4608(6) 0.7726(5) 0.048(2) Uani 1.0 2 d . . .
C13 C 0.5248(6) 0.4175(5) 0.6988(5) 0.046(2) Uani 1.0 2 d . . .
C14 C 1.0150(6) 0.1704(6) 0.1918(5) 0.050(2) Uani 1.0 2 d . . .
C15 C 0.9004(7) 0.1850(6) 0.1137(5) 0.0406(19) Uani 1.0 2 d . . .
C16 C 0.8991(7) 0.0962(5) 0.0809(5) 0.049(2) Uani 1.0 2 d . . .
C17 C 0.7996(7) 0.1055(6) 0.0072(5) 0.054(3) Uani 1.0 2 d . . .
C18 C 0.6976(7) 0.2019(6) -0.0309(5) 0.052(3) Uani 1.0 2 d . . .
C19 C 0.6979(7) 0.2901(6) 0.0039(5) 0.053(3) Uani 1.0 2 d . . .
C20 C 0.7994(7) 0.2824(5) 0.0749(6) 0.049(2) Uani 1.0 2 d . . .
C21 C 1.1686(7) 0.1428(5) 0.5656(5) 0.0396(19) Uani 1.0 2 d . . .
C22 C 1.2846(7) 0.1882(6) 0.5426(5) 0.0396(19) Uani 1.0 2 d . . .
C23 C 1.3191(6) 0.2610(5) 0.5909(5) 0.0421(19) Uani 1.0 2 d . . .
C24 C 1.2360(7) 0.2885(5) 0.6615(5) 0.045(2) Uani 1.0 2 d . . .
C25 C 1.1175(7) 0.2427(5) 0.6848(5) 0.040(2) Uani 1.0 2 d . . .
C26 C 1.0827(7) 0.1704(6) 0.6400(6) 0.0423(19) Uani 1.0 2 d . . .
C27 C 1.3081(7) 0.0923(6) 0.4364(5) 0.0386(18) Uani 1.0 2 d . . .
C28 C 1.3678(7) 0.0454(6) 0.3568(5) 0.0414(19) Uani 1.0 2 d . . .
C29 C 1.4769(6) 0.0846(5) 0.2993(5) 0.046(2) Uani 1.0 2 d . . .
C30 C 1.5349(7) 0.0417(6) 0.2253(5) 0.050(2) Uani 1.0 2 d . . .
C31 C 1.4804(8) -0.0403(6) 0.2085(6) 0.051(3) Uani 1.0 2 d . . .
C32 C 1.3716(7) -0.0807(5) 0.2612(5) 0.048(2) Uani 1.0 2 d . . .
C33 C 1.3157(7) -0.0384(5) 0.3356(5) 0.046(2) Uani 1.0 2 d . . .
C34 C 0.9832(6) 0.3286(6) 0.8067(5) 0.049(2) Uani 1.0 2 d . . .
C35 C 1.0967(7) 0.3186(6) 0.8844(5) 0.045(2) Uani 1.0 2 d . . .
C36 C 1.1953(7) 0.2210(6) 0.9228(5) 0.047(2) Uani 1.0 2 d . . .
C37 C 1.2995(7) 0.2099(6) 0.9967(5) 0.049(2) Uani 1.0 2 d . . .
C38 C 1.3032(7) 0.2965(6) 1.0313(5) 0.051(2) Uani 1.0 2 d . . .
C39 C 1.2016(7) 0.3948(6) 0.9935(5) 0.054(3) Uani 1.0 2 d . . .
C40 C 1.1003(7) 0.4053(6) 0.9193(5) 0.053(3) Uani 1.0 2 d . . .
H3 H 0.5971 0.2135 0.4280 0.0562 Uiso 1.0 2 calc R . .
H4 H 0.7424 0.1629 0.3078 0.0503 Uiso 1.0 2 calc R . .
H9 H 0.7583 0.5645 0.6259 0.0546 Uiso 1.0 2 calc R . .
H10 H 0.6652 0.6357 0.7530 0.0576 Uiso 1.0 2 calc R . .
H12 H 0.3912 0.4359 0.8097 0.0575 Uiso 1.0 2 calc R . .
H13 H 0.4888 0.3611 0.6859 0.0556 Uiso 1.0 2 calc R . .
H14A H 1.0337 0.0922 0.2415 0.0603 Uiso 1.0 2 calc R . .
H14B H 1.0996 0.1823 0.1541 0.0603 Uiso 1.0 2 calc R . .
H16 H 0.9668 0.0288 0.1092 0.0589 Uiso 1.0 2 calc R . .
H17 H 0.8011 0.0457 -0.0173 0.0645 Uiso 1.0 2 calc R . .
H18 H 0.6279 0.2079 -0.0805 0.0623 Uiso 1.0 2 calc R . .
H19 H 0.6274 0.3561 -0.0215 0.0637 Uiso 1.0 2 calc R . .
H20 H 0.8003 0.3435 0.0972 0.0590 Uiso 1.0 2 calc R . .
H23 H 1.4000 0.2901 0.5736 0.0506 Uiso 1.0 2 calc R . .
H24 H 1.2569 0.3372 0.6942 0.0537 Uiso 1.0 2 calc R . .
H29 H 1.5117 0.1418 0.3115 0.0547 Uiso 1.0 2 calc R . .
H30 H 1.6096 0.0678 0.1873 0.0605 Uiso 1.0 2 calc R . .
H32 H 1.3362 -0.1363 0.2464 0.0578 Uiso 1.0 2 calc R . .
H33 H 1.2414 -0.0658 0.3732 0.0548 Uiso 1.0 2 calc R . .
H34A H 0.8993 0.3151 0.8449 0.0585 Uiso 1.0 2 calc R . .
H34B H 0.9618 0.4064 0.7562 0.0585 Uiso 1.0 2 calc R . .
H36 H 1.1931 0.1609 0.8993 0.0563 Uiso 1.0 2 calc R . .
H37 H 1.3674 0.1424 1.0227 0.0592 Uiso 1.0 2 calc R . .
H38 H 1.3742 0.2894 1.0805 0.0617 Uiso 1.0 2 calc R . .
H39 H 1.2016 0.4543 1.0183 0.0644 Uiso 1.0 2 calc R . .
H40 H 1.0329 0.4731 0.8923 0.0636 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# 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 1.719(8) yes . .
S1 C7 1.758(7) yes . .
S2 C21 1.726(8) yes . .
S2 C27 1.748(7) yes . .
F1 C11 1.367(9) yes . .
F2 C31 1.358(9) yes . .
N1 C2 1.385(10) yes . .
N1 C7 1.300(10) yes . .
N2 N3 1.305(9) yes . .
N2 C6 1.374(9) yes . .
N3 N4 1.353(9) yes . .
N4 C5 1.377(9) yes . .
N4 C14 1.473(11) yes . .
N5 C22 1.399(9) yes . .
N5 C27 1.301(10) yes . .
N6 N7 1.319(9) yes . .
N6 C26 1.372(9) yes . .
N7 N8 1.359(9) yes . .
N8 C25 1.361(9) yes . .
N8 C34 1.443(11) yes . .
C1 C2 1.388(10) yes . .
C1 C6 1.407(10) yes . .
C2 C3 1.415(12) yes . .
C3 C4 1.382(10) yes . .
C4 C5 1.400(10) yes . .
C5 C6 1.392(12) yes . .
C7 C8 1.453(11) yes . .
C8 C9 1.386(11) yes . .
C8 C13 1.387(9) yes . .
C9 C10 1.385(10) yes . .
C10 C11 1.354(10) yes . .
C11 C12 1.370(12) yes . .
C12 C13 1.385(11) yes . .
C14 C15 1.510(10) yes . .
C15 C16 1.385(12) yes . .
C15 C20 1.387(8) yes . .
C16 C17 1.381(11) yes . .
C17 C18 1.384(9) yes . .
C18 C19 1.392(12) yes . .
C19 C20 1.376(11) yes . .
C21 C22 1.384(10) yes . .
C21 C26 1.412(10) yes . .
C22 C23 1.428(11) yes . .
C23 C24 1.354(10) yes . .
C24 C25 1.410(10) yes . .
C25 C26 1.390(12) yes . .
C27 C28 1.486(11) yes . .
C28 C29 1.404(9) yes . .
C28 C33 1.417(11) yes . .
C29 C30 1.383(10) yes . .
C30 C31 1.381(12) yes . .
C31 C32 1.381(10) yes . .
C32 C33 1.378(10) yes . .
C34 C35 1.517(10) yes . .
C35 C36 1.376(9) yes . .
C35 C40 1.380(12) yes . .
C36 C37 1.408(10) yes . .
C37 C38 1.378(12) yes . .
C38 C39 1.398(9) yes . .
C39 C40 1.393(11) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 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 . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 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 C7 88.8(4) yes . . .
C21 S2 C27 88.1(4) yes . . .
C2 N1 C7 109.8(6) yes . . .
N3 N2 C6 108.3(7) yes . . .
N2 N3 N4 108.6(5) yes . . .
N3 N4 C5 110.6(7) yes . . .
N3 N4 C14 120.2(6) yes . . .
C5 N4 C14 128.9(6) yes . . .
C22 N5 C27 109.7(6) yes . . .
N7 N6 C26 107.5(7) yes . . .
N6 N7 N8 108.5(5) yes . . .
N7 N8 C25 110.7(7) yes . . .
N7 N8 C34 119.0(6) yes . . .
C25 N8 C34 129.6(7) yes . . .
S1 C1 C2 109.7(6) yes . . .
S1 C1 C6 131.1(6) yes . . .
C2 C1 C6 119.1(8) yes . . .
N1 C2 C1 116.0(7) yes . . .
N1 C2 C3 122.8(7) yes . . .
C1 C2 C3 121.2(7) yes . . .
C2 C3 C4 120.3(7) yes . . .
C3 C4 C5 117.6(7) yes . . .
N4 C5 C4 133.3(8) yes . . .
N4 C5 C6 103.2(7) yes . . .
C4 C5 C6 123.4(7) yes . . .
N2 C6 C1 132.4(8) yes . . .
N2 C6 C5 109.2(7) yes . . .
C1 C6 C5 118.4(7) yes . . .
S1 C7 N1 115.7(6) yes . . .
S1 C7 C8 120.5(6) yes . . .
N1 C7 C8 123.8(6) yes . . .
C7 C8 C9 122.2(6) yes . . .
C7 C8 C13 119.8(7) yes . . .
C9 C8 C13 118.0(7) yes . . .
C8 C9 C10 121.5(6) yes . . .
C9 C10 C11 118.2(7) yes . . .
F1 C11 C10 119.4(8) yes . . .
F1 C11 C12 117.6(6) yes . . .
C10 C11 C12 123.0(8) yes . . .
C11 C12 C13 118.0(6) yes . . .
C8 C13 C12 121.3(7) yes . . .
N4 C14 C15 114.9(5) yes . . .
C14 C15 C16 117.2(6) yes . . .
C14 C15 C20 122.7(7) yes . . .
C16 C15 C20 120.1(7) yes . . .
C15 C16 C17 120.1(6) yes . . .
C16 C17 C18 120.1(8) yes . . .
C17 C18 C19 119.6(7) yes . . .
C18 C19 C20 120.5(6) yes . . .
C15 C20 C19 119.6(8) yes . . .
S2 C21 C22 110.9(6) yes . . .
S2 C21 C26 131.3(6) yes . . .
C22 C21 C26 117.8(7) yes . . .
N5 C22 C21 114.7(7) yes . . .
N5 C22 C23 122.8(6) yes . . .
C21 C22 C23 122.5(7) yes . . .
C22 C23 C24 119.8(6) yes . . .
C23 C24 C25 117.9(7) yes . . .
N8 C25 C24 133.0(8) yes . . .
N8 C25 C26 103.6(7) yes . . .
C24 C25 C26 123.4(7) yes . . .
N6 C26 C21 131.6(8) yes . . .
N6 C26 C25 109.7(7) yes . . .
C21 C26 C25 118.6(7) yes . . .
S2 C27 N5 116.6(6) yes . . .
S2 C27 C28 120.3(6) yes . . .
N5 C27 C28 123.0(6) yes . . .
C27 C28 C29 120.4(7) yes . . .
C27 C28 C33 121.4(6) yes . . .
C29 C28 C33 118.2(7) yes . . .
C28 C29 C30 121.5(7) yes . . .
C29 C30 C31 117.7(7) yes . . .
F2 C31 C30 118.7(7) yes . . .
F2 C31 C32 117.8(8) yes . . .
C30 C31 C32 123.4(8) yes . . .
C31 C32 C33 118.4(7) yes . . .
C28 C33 C32 120.7(6) yes . . .
N8 C34 C35 115.5(5) yes . . .
C34 C35 C36 119.7(8) yes . . .
C34 C35 C40 120.7(6) yes . . .
C36 C35 C40 119.6(7) yes . . .
C35 C36 C37 120.2(7) yes . . .
C36 C37 C38 120.3(6) yes . . .
C37 C38 C39 119.3(7) yes . . .
C38 C39 C40 119.8(8) yes . . .
C35 C40 C39 120.8(6) yes . . .
C2 C3 H3 119.865 no . . .
C4 C3 H3 119.855 no . . .
C3 C4 H4 121.217 no . . .
C5 C4 H4 121.210 no . . .
C8 C9 H9 119.278 no . . .
C10 C9 H9 119.268 no . . .
C9 C10 H10 120.885 no . . .
C11 C10 H10 120.886 no . . .
C11 C12 H12 120.990 no . . .
C13 C12 H12 120.988 no . . .
C8 C13 H13 119.358 no . . .
C12 C13 H13 119.359 no . . .
N4 C14 H14A 108.533 no . . .
N4 C14 H14B 108.540 no . . .
C15 C14 H14A 108.536 no . . .
C15 C14 H14B 108.533 no . . .
H14A C14 H14B 107.525 no . . .
C15 C16 H16 119.968 no . . .
C17 C16 H16 119.969 no . . .
C16 C17 H17 119.972 no . . .
C18 C17 H17 119.974 no . . .
C17 C18 H18 120.211 no . . .
C19 C18 H18 120.205 no . . .
C18 C19 H19 119.757 no . . .
C20 C19 H19 119.759 no . . .
C15 C20 H20 120.183 no . . .
C19 C20 H20 120.184 no . . .
C22 C23 H23 120.103 no . . .
C24 C23 H23 120.100 no . . .
C23 C24 H24 121.073 no . . .
C25 C24 H24 121.062 no . . .
C28 C29 H29 119.244 no . . .
C30 C29 H29 119.246 no . . .
C29 C30 H30 121.158 no . . .
C31 C30 H30 121.161 no . . .
C31 C32 H32 120.778 no . . .
C33 C32 H32 120.779 no . . .
C28 C33 H33 119.650 no . . .
C32 C33 H33 119.646 no . . .
N8 C34 H34A 108.397 no . . .
N8 C34 H34B 108.400 no . . .
C35 C34 H34A 108.392 no . . .
C35 C34 H34B 108.394 no . . .
H34A C34 H34B 107.450 no . . .
C35 C36 H36 119.910 no . . .
C37 C36 H36 119.905 no . . .
C36 C37 H37 119.859 no . . .
C38 C37 H37 119.850 no . . .
C37 C38 H38 120.336 no . . .
C39 C38 H38 120.343 no . . .
C38 C39 H39 120.098 no . . .
C40 C39 H39 120.107 no . . .
C35 C40 H40 119.591 no . . .
C39 C40 H40 119.586 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 C7 N1 1.0(4) no . . . .
C1 S1 C7 C8 179.8(4) no . . . .
C7 S1 C1 C2 -1.7(4) no . . . .
C7 S1 C1 C6 -178.3(5) no . . . .
C21 S2 C27 N5 -0.5(4) no . . . .
C21 S2 C27 C28 179.8(4) no . . . .
C27 S2 C21 C22 0.8(4) no . . . .
C27 S2 C21 C26 179.4(5) no . . . .
C2 N1 C7 S1 0.1(6) no . . . .
C2 N1 C7 C8 -178.6(4) no . . . .
C7 N1 C2 C1 -1.6(6) no . . . .
C7 N1 C2 C3 179.6(5) no . . . .
N3 N2 C6 C1 178.8(5) no . . . .
N3 N2 C6 C5 -1.4(6) no . . . .
C6 N2 N3 N4 0.7(6) no . . . .
N2 N3 N4 C5 0.2(6) no . . . .
N2 N3 N4 C14 -174.0(4) no . . . .
N3 N4 C5 C4 -178.8(5) no . . . .
N3 N4 C5 C6 -1.0(6) no . . . .
N3 N4 C14 C15 -128.4(5) no . . . .
C5 N4 C14 C15 58.5(7) no . . . .
C14 N4 C5 C4 -5.2(10) no . . . .
C14 N4 C5 C6 172.6(5) no . . . .
C22 N5 C27 S2 0.0(6) no . . . .
C22 N5 C27 C28 179.8(4) no . . . .
C27 N5 C22 C21 0.6(6) no . . . .
C27 N5 C22 C23 -179.0(5) no . . . .
N7 N6 C26 C21 -177.4(5) no . . . .
N7 N6 C26 C25 0.2(6) no . . . .
C26 N6 N7 N8 -0.7(5) no . . . .
N6 N7 N8 C25 1.0(5) no . . . .
N6 N7 N8 C34 172.7(4) no . . . .
N7 N8 C25 C24 178.7(5) no . . . .
N7 N8 C25 C26 -0.9(6) no . . . .
N7 N8 C34 C35 131.2(5) no . . . .
C25 N8 C34 C35 -59.0(7) no . . . .
C34 N8 C25 C24 8.1(10) no . . . .
C34 N8 C25 C26 -171.4(5) no . . . .
S1 C1 C2 N1 2.3(6) no . . . .
S1 C1 C2 C3 -178.8(4) no . . . .
S1 C1 C6 N2 -2.9(10) no . . . .
S1 C1 C6 C5 177.4(4) no . . . .
C2 C1 C6 N2 -179.1(5) no . . . .
C2 C1 C6 C5 1.1(8) no . . . .
C6 C1 C2 N1 179.3(5) no . . . .
C6 C1 C2 C3 -1.8(8) no . . . .
N1 C2 C3 C4 -179.1(5) no . . . .
C1 C2 C3 C4 2.1(8) no . . . .
C2 C3 C4 C5 -1.5(7) no . . . .
C3 C4 C5 N4 178.3(5) no . . . .
C3 C4 C5 C6 0.9(8) no . . . .
N4 C5 C6 N2 1.4(6) no . . . .
N4 C5 C6 C1 -178.7(4) no . . . .
C4 C5 C6 N2 179.5(5) no . . . .
C4 C5 C6 C1 -0.7(8) no . . . .
S1 C7 C8 C9 11.4(7) no . . . .
S1 C7 C8 C13 -170.1(4) no . . . .
N1 C7 C8 C9 -169.9(5) no . . . .
N1 C7 C8 C13 8.6(8) no . . . .
C7 C8 C9 C10 179.6(5) no . . . .
C7 C8 C13 C12 -178.6(5) no . . . .
C9 C8 C13 C12 -0.0(8) no . . . .
C13 C8 C9 C10 1.0(8) no . . . .
C8 C9 C10 C11 -1.0(8) no . . . .
C9 C10 C11 F1 179.5(5) no . . . .
C9 C10 C11 C12 -0.0(8) no . . . .
F1 C11 C12 C13 -178.5(4) no . . . .
C10 C11 C12 C13 1.0(9) no . . . .
C11 C12 C13 C8 -0.9(8) no . . . .
N4 C14 C15 C16 -159.1(5) no . . . .
N4 C14 C15 C20 21.0(8) no . . . .
C14 C15 C16 C17 -178.0(5) no . . . .
C14 C15 C20 C19 -180.0(5) no . . . .
C16 C15 C20 C19 0.2(10) no . . . .
C20 C15 C16 C17 1.9(10) no . . . .
C15 C16 C17 C18 -2.6(10) no . . . .
C16 C17 C18 C19 1.3(10) no . . . .
C17 C18 C19 C20 0.7(10) no . . . .
C18 C19 C20 C15 -1.4(10) no . . . .
S2 C21 C22 N5 -1.0(6) no . . . .
S2 C21 C22 C23 178.6(4) no . . . .
S2 C21 C26 N6 -0.1(10) no . . . .
S2 C21 C26 C25 -177.5(4) no . . . .
C22 C21 C26 N6 178.4(5) no . . . .
C22 C21 C26 C25 1.0(8) no . . . .
C26 C21 C22 N5 -179.8(5) no . . . .
C26 C21 C22 C23 -0.2(8) no . . . .
N5 C22 C23 C24 179.1(4) no . . . .
C21 C22 C23 C24 -0.5(8) no . . . .
C22 C23 C24 C25 0.3(7) no . . . .
C23 C24 C25 N8 -178.9(5) no . . . .
C23 C24 C25 C26 0.6(8) no . . . .
N8 C25 C26 N6 0.4(6) no . . . .
N8 C25 C26 C21 178.4(5) no . . . .
C24 C25 C26 N6 -179.2(5) no . . . .
C24 C25 C26 C21 -1.2(8) no . . . .
S2 C27 C28 C29 169.2(4) no . . . .
S2 C27 C28 C33 -10.0(7) no . . . .
N5 C27 C28 C29 -10.6(8) no . . . .
N5 C27 C28 C33 170.2(5) no . . . .
C27 C28 C29 C30 179.5(5) no . . . .
C27 C28 C33 C32 179.7(5) no . . . .
C29 C28 C33 C32 0.5(8) no . . . .
C33 C28 C29 C30 -1.3(8) no . . . .
C28 C29 C30 C31 0.9(8) no . . . .
C29 C30 C31 F2 178.6(5) no . . . .
C29 C30 C31 C32 0.3(9) no . . . .
F2 C31 C32 C33 -179.4(4) no . . . .
C30 C31 C32 C33 -1.0(9) no . . . .
C31 C32 C33 C28 0.6(8) no . . . .
N8 C34 C35 C36 -22.4(8) no . . . .
N8 C34 C35 C40 159.3(5) no . . . .
C34 C35 C36 C37 -178.6(5) no . . . .
C34 C35 C40 C39 177.7(5) no . . . .
C36 C35 C40 C39 -0.7(10) no . . . .
C40 C35 C36 C37 -0.3(10) no . . . .
C35 C36 C37 C38 0.2(9) no . . . .
C36 C37 C38 C39 0.9(9) no . . . .
C37 C38 C39 C40 -1.8(10) no . . . .
C38 C39 C40 C35 1.7(10) 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 N2 3.476(7) no . .
S1 C9 3.112(8) no . .
S2 N6 3.474(7) no . .
S2 C33 3.130(8) no . .
F2 C33 3.599(8) no . .
N1 C13 2.874(9) no . .
N2 C4 3.594(9) no . .
N2 C14 3.548(11) no . .
N3 C1 3.558(9) no . .
N4 C1 3.505(10) no . .
N4 C20 2.921(10) no . .
N5 C29 2.915(9) no . .
N6 C34 3.524(11) no . .
N7 C21 3.560(9) no . .
N8 C21 3.501(10) no . .
N8 C36 2.863(9) no . .
C1 C4 2.832(11) no . .
C2 C5 2.744(10) no . .
C2 C8 3.598(12) no . .
C3 C6 2.807(10) no . .
C3 C7 3.541(11) no . .
C4 C14 3.266(9) no . .
C4 C15 3.458(10) no . .
C4 C20 3.444(10) no . .
C5 C15 3.215(11) no . .
C5 C20 3.296(10) no . .
C8 C11 2.749(11) no . .
C9 C12 2.757(9) no . .
C10 C13 2.760(11) no . .
C15 C18 2.768(11) no . .
C16 C19 2.763(9) no . .
C17 C20 2.773(12) no . .
C21 C24 2.844(11) no . .
C22 C25 2.723(10) no . .
C23 C26 2.809(10) no . .
C23 C27 3.564(11) no . .
C24 C34 3.246(9) no . .
C24 C35 3.442(10) no . .
C24 C36 3.408(9) no . .
C25 C35 3.206(11) no . .
C25 C36 3.260(10) no . .
C26 C34 3.582(12) no . .
C28 C31 2.759(11) no . .
C29 C32 2.785(11) no . .
C30 C33 2.798(9) no . .
C35 C38 2.795(11) no . .
C36 C39 2.773(11) no . .
C37 C40 2.765(9) no . .
S1 N8 3.531(5) no . .
S1 C24 3.439(6) no . 2_766
S1 C25 3.574(6) no . .
S2 N4 3.518(5) no . .
S2 C4 3.442(6) no . 2_756
S2 C5 3.581(6) no . .
F1 F1 3.541(5) no . 2_667
F1 C4 3.570(6) no . 2_666
F1 C19 3.092(9) no . 2_666
F1 C20 3.134(8) no . 2_666
F1 C38 3.597(10) no . 2_767
F2 F2 3.546(5) no . 2_855
F2 C18 3.592(10) no . 2_755
F2 C24 3.564(6) no . 2_856
F2 C36 3.172(8) no . 2_856
F2 C37 3.102(9) no . 2_856
N1 C8 3.564(7) no . 2_666
N1 C23 3.504(9) no . 1_455
N2 C9 3.358(10) no . 2_766
N2 C10 3.582(9) no . 2_766
N2 C21 3.578(7) no . .
N3 C10 3.519(9) no . 2_766
N3 C27 3.439(7) no . .
N4 S2 3.518(5) no . .
N5 C3 3.503(9) no . 1_655
N5 C28 3.562(7) no . 2_856
N6 C1 3.577(7) no . .
N6 C32 3.577(9) no . 2_756
N6 C33 3.334(10) no . 2_756
N7 C7 3.438(7) no . .
N7 C32 3.516(9) no . 2_756
N8 S1 3.531(5) no . .
C1 N6 3.577(7) no . .
C3 N5 3.503(9) no . 1_455
C3 C10 3.593(8) no . 2_666
C3 C11 3.472(8) no . 2_666
C3 C33 3.543(8) no . 2_756
C4 S2 3.442(6) no . 2_756
C4 F1 3.570(6) no . 2_666
C5 S2 3.581(6) no . .
C7 N7 3.438(7) no . .
C8 N1 3.564(7) no . 2_666
C9 N2 3.358(10) no . 2_766
C9 C23 3.556(8) no . 2_766
C10 N2 3.582(9) no . 2_766
C10 N3 3.519(9) no . 2_766
C10 C3 3.593(8) no . 2_666
C11 C3 3.472(8) no . 2_666
C18 F2 3.592(10) no . 2_755
C19 F1 3.092(9) no . 2_666
C20 F1 3.134(8) no . 2_666
C21 N2 3.578(7) no . .
C23 N1 3.504(9) no . 1_655
C23 C9 3.556(8) no . 2_766
C23 C31 3.478(8) no . 2_856
C24 S1 3.439(6) no . 2_766
C24 F2 3.564(6) no . 2_856
C25 S1 3.574(6) no . .
C27 N3 3.439(7) no . .
C28 N5 3.562(7) no . 2_856
C31 C23 3.478(8) no . 2_856
C32 N6 3.577(9) no . 2_756
C32 N7 3.516(9) no . 2_756
C33 N6 3.334(10) no . 2_756
C33 C3 3.543(8) no . 2_756
C36 F2 3.172(8) no . 2_856
C37 F2 3.102(9) no . 2_856
C38 F1 3.597(10) no . 2_767
S1 H9 2.6951 no . .
S2 H33 2.7173 no . .
F1 H10 2.5413 no . .
F1 H12 2.5236 no . .
F2 H30 2.5532 no . .
F2 H32 2.5303 no . .
N1 H3 2.6599 no . .
N1 H13 2.5696 no . .
N3 H14A 3.0145 no . .
N3 H14B 2.4823 no . .
N3 H20 3.4062 no . .
N4 H4 2.8434 no . .
N4 H20 2.6079 no . .
N5 H23 2.6868 no . .
N5 H29 2.6157 no . .
N7 H34A 2.4332 no . .
N7 H34B 2.9627 no . .
N7 H36 3.3473 no . .
N8 H24 2.8335 no . .
N8 H36 2.5216 no . .
C1 H3 3.2927 no . .
C2 H4 3.2919 no . .
C4 H14A 3.3287 no . .
C4 H20 3.2116 no . .
C5 H3 3.2444 no . .
C5 H14A 2.8557 no . .
C5 H14B 3.3276 no . .
C5 H20 2.8642 no . .
C6 H4 3.3112 no . .
C7 H9 2.6546 no . .
C7 H13 2.6117 no . .
C8 H10 3.2755 no . .
C8 H12 3.2752 no . .
C9 H13 3.2365 no . .
C10 H12 3.2474 no . .
C11 H9 3.2074 no . .
C11 H13 3.2207 no . .
C12 H10 3.2491 no . .
C13 H9 3.2361 no . .
C14 H4 3.1147 no . .
C14 H16 2.6029 no . .
C14 H20 2.7177 no . .
C15 H4 3.0170 no . .
C15 H17 3.2528 no . .
C15 H19 3.2468 no . .
C16 H14A 2.5702 no . .
C16 H14B 2.8296 no . .
C16 H18 3.2533 no . .
C16 H20 3.2604 no . .
C17 H19 3.2557 no . .
C18 H16 3.2522 no . .
C18 H20 3.2609 no . .
C19 H17 3.2580 no . .
C20 H4 3.1197 no . .
C20 H14A 3.2580 no . .
C20 H14B 3.0461 no . .
C20 H16 3.2593 no . .
C20 H18 3.2587 no . .
C21 H23 3.3118 no . .
C22 H24 3.2771 no . .
C24 H34B 3.3177 no . .
C24 H36 3.1623 no . .
C25 H23 3.2368 no . .
C25 H34A 3.2907 no . .
C25 H34B 2.8217 no . .
C25 H36 2.8049 no . .
C26 H24 3.3176 no . .
C27 H29 2.6590 no . .
C27 H33 2.6971 no . .
C28 H30 3.2935 no . .
C28 H32 3.2917 no . .
C29 H33 3.2809 no . .
C30 H32 3.2834 no . .
C31 H29 3.2258 no . .
C31 H33 3.2306 no . .
C32 H30 3.2857 no . .
C33 H29 3.2802 no . .
C34 H24 3.1026 no . .
C34 H36 2.6477 no . .
C34 H40 2.6677 no . .
C35 H24 2.9901 no . .
C35 H37 3.2672 no . .
C35 H39 3.2665 no . .
C36 H24 3.0749 no . .
C36 H34A 2.9973 no . .
C36 H34B 3.2306 no . .
C36 H38 3.2775 no . .
C36 H40 3.2381 no . .
C37 H39 3.2546 no . .
C38 H36 3.2707 no . .
C38 H40 3.2702 no . .
C39 H37 3.2560 no . .
C40 H34A 2.8780 no . .
C40 H34B 2.6349 no . .
C40 H36 3.2407 no . .
C40 H38 3.2741 no . .
H3 H4 2.3473 no . .
H4 H14A 3.0710 no . .
H4 H20 3.1528 no . .
H9 H10 2.3372 no . .
H12 H13 2.3399 no . .
H14A H16 2.3921 no . .
H14A H20 3.5386 no . .
H14B H16 2.8488 no . .
H14B H20 3.1966 no . .
H16 H17 2.3300 no . .
H17 H18 2.3368 no . .
H18 H19 2.3412 no . .
H19 H20 2.3252 no . .
H23 H24 2.3213 no . .
H24 H34B 3.0788 no . .
H24 H36 3.0979 no . .
H29 H30 2.3389 no . .
H32 H33 2.3342 no . .
H34A H36 3.1180 no . .
H34A H40 2.9197 no . .
H34B H36 3.4804 no . .
H34B H40 2.4804 no . .
H36 H37 2.3549 no . .
H37 H38 2.3311 no . .
H38 H39 2.3541 no . .
H39 H40 2.3391 no . .
S1 H24 3.2344 no . 2_766
S1 H34B 3.4625 no . .
S2 H4 3.2211 no . 2_756
S2 H14A 3.5106 no . .
F1 H4 3.5859 no . 2_666
F1 H19 2.9245 no . 1_556
F1 H19 2.6353 no . 2_666
F1 H20 2.7366 no . 2_666
F1 H38 2.8109 no . 2_767
F1 H39 3.5518 no . 2_767
F2 H17 3.5848 no . 2_755
F2 H18 2.7954 no . 2_755
F2 H24 3.5735 no . 2_856
F2 H36 2.7881 no . 2_856
F2 H37 2.9327 no . 1_554
F2 H37 2.6493 no . 2_856
N1 H23 2.5595 no . 1_455
N1 H32 3.2457 no . 2_756
N1 H33 3.3640 no . 2_756
N2 H9 2.6484 no . 2_766
N2 H10 3.1182 no . 2_766
N2 H34B 2.8750 no . 2_766
N2 H40 2.9755 no . 2_766
N3 H9 3.3238 no . 2_766
N3 H10 2.7793 no . 2_766
N3 H39 3.5050 no . 1_554
N3 H40 2.8802 no . 2_766
N4 H40 3.4715 no . 2_766
N5 H3 2.5558 no . 1_655
N5 H9 3.3589 no . 2_766
N5 H10 3.2437 no . 2_766
N6 H14A 2.8503 no . 2_756
N6 H16 2.9789 no . 2_756
N6 H32 3.1232 no . 2_756
N6 H33 2.6179 no . 2_756
N7 H14A 3.5932 no . 2_756
N7 H16 2.8994 no . 2_756
N7 H17 3.4995 no . 1_556
N7 H32 2.7801 no . 2_756
N7 H33 3.3026 no . 2_756
N8 H16 3.4819 no . 2_756
C2 H23 3.4792 no . 1_455
C2 H33 3.1833 no . 2_756
C3 H29 2.9182 no . 1_455
C3 H33 3.0312 no . 2_756
C4 H29 2.9080 no . 1_455
C7 H23 3.5260 no . 1_455
C8 H23 3.5603 no . 2_766
C8 H34A 3.5514 no . .
C8 H34B 3.4656 no . .
C9 H23 3.2456 no . 2_766
C9 H34A 3.4199 no . .
C9 H34B 2.9609 no . .
C10 H3 3.2993 no . 2_666
C10 H19 3.5541 no . 1_556
C10 H29 3.4368 no . 2_766
C10 H34B 3.5590 no . .
C10 H38 3.4577 no . 2_767
C10 H39 3.5946 no . 2_767
C11 H3 3.5334 no . 2_666
C11 H19 2.8687 no . 1_556
C11 H38 3.5783 no . 2_767
C12 H18 3.2847 no . 1_556
C12 H19 2.9825 no . 1_556
C12 H24 3.2852 no . 1_455
C13 H18 3.2901 no . 1_556
C13 H23 3.1856 no . 1_455
C13 H24 3.0623 no . 1_455
C13 H32 3.4593 no . 2_756
C14 H33 3.5645 no . .
C15 H30 3.5126 no . 1_455
C15 H34A 3.4693 no . 1_554
C16 H17 3.4370 no . 2_755
C16 H30 3.2309 no . 1_455
C16 H34A 3.4849 no . 1_554
C16 H36 3.5787 no . 2_756
C17 H16 3.3384 no . 2_755
C17 H30 3.0414 no . 1_455
C17 H34A 3.1927 no . 1_554
C17 H36 3.2452 no . 2_756
C18 H30 3.1036 no . 1_455
C18 H32 3.3856 no . 2_755
C18 H34A 2.9028 no . 1_554
C18 H37 3.5296 no . 1_454
C19 H30 3.3722 no . 1_455
C19 H34A 2.9090 no . 1_554
C19 H38 3.3634 no . 1_454
C19 H39 3.5897 no . 2_766
C20 H30 3.5826 no . 1_455
C20 H34A 3.1934 no . 1_554
C20 H39 3.2200 no . 2_766
C22 H3 3.4763 no . 1_655
C22 H9 3.1916 no . 2_766
C23 H9 3.0343 no . 2_766
C23 H13 2.8986 no . 1_655
C24 H13 2.9215 no . 1_655
C27 H3 3.5331 no . 1_655
C28 H3 3.5788 no . 2_756
C28 H14A 3.5396 no . .
C28 H14B 3.5771 no . .
C29 H3 3.2146 no . 1_655
C29 H4 3.0352 no . 1_655
C29 H10 3.4542 no . 2_766
C29 H38 3.2464 no . 1_554
C30 H4 3.2707 no . 1_655
C30 H37 2.9799 no . 1_554
C30 H38 3.2298 no . 1_554
C31 H18 3.5679 no . 2_755
C31 H23 3.5593 no . 2_856
C31 H37 2.8564 no . 1_554
C32 H13 3.4556 no . 2_756
C32 H14A 3.5933 no . .
C32 H18 3.4263 no . 2_755
C32 H23 3.3205 no . 2_856
C32 H37 3.5266 no . 1_554
C33 H3 3.2469 no . 2_756
C33 H14A 3.0043 no . .
C33 H14B 3.4215 no . .
C34 H9 3.5525 no . .
C35 H12 3.5476 no . 1_655
C35 H14B 3.4884 no . 1_556
C36 H14B 3.1864 no . 1_556
C36 H17 3.2559 no . 2_756
C37 H12 3.4394 no . 1_655
C37 H14B 2.8833 no . 1_556
C37 H17 3.5941 no . 2_756
C37 H18 3.4082 no . 1_656
C38 H10 3.4007 no . 2_767
C38 H12 3.1582 no . 1_655
C38 H14B 2.9164 no . 1_556
C38 H19 3.4705 no . 1_656
C39 H10 3.5933 no . 2_767
C39 H12 3.0766 no . 1_655
C39 H14B 3.2202 no . 1_556
C39 H20 3.1980 no . 2_766
C39 H40 3.3082 no . 2_767
C40 H12 3.2643 no . 1_655
C40 H14B 3.5023 no . 1_556
C40 H20 3.5483 no . 2_766
C40 H39 3.4372 no . 2_767
C40 H40 3.5777 no . 2_767
H3 N5 2.5558 no . 1_455
H3 C10 3.2993 no . 2_666
H3 C11 3.5334 no . 2_666
H3 C22 3.4763 no . 1_455
H3 C27 3.5331 no . 1_455
H3 C28 3.5788 no . 2_756
H3 C29 3.2146 no . 1_455
H3 C33 3.2469 no . 2_756
H3 H10 3.3888 no . 2_666
H3 H23 3.0410 no . 1_455
H3 H29 2.3559 no . 1_455
H3 H33 2.9819 no . 2_756
H4 S2 3.2211 no . 2_756
H4 F1 3.5859 no . 2_666
H4 C29 3.0352 no . 1_455
H4 C30 3.2707 no . 1_455
H4 H29 2.3598 no . 1_455
H4 H30 2.8601 no . 1_455
H9 N2 2.6484 no . 2_766
H9 N3 3.3238 no . 2_766
H9 N5 3.3589 no . 2_766
H9 C22 3.1916 no . 2_766
H9 C23 3.0343 no . 2_766
H9 C34 3.5525 no . .
H9 H23 2.9684 no . 2_766
H9 H34B 2.7116 no . .
H10 N2 3.1182 no . 2_766
H10 N3 2.7793 no . 2_766
H10 N5 3.2437 no . 2_766
H10 C29 3.4542 no . 2_766
H10 C38 3.4007 no . 2_767
H10 C39 3.5933 no . 2_767
H10 H3 3.3888 no . 2_666
H10 H29 2.9092 no . 2_766
H10 H38 2.7700 no . 2_767
H10 H39 3.1384 no . 2_767
H12 C35 3.5476 no . 1_455
H12 C37 3.4394 no . 1_455
H12 C38 3.1582 no . 1_455
H12 C39 3.0766 no . 1_455
H12 C40 3.2643 no . 1_455
H12 H18 3.2782 no . 1_556
H12 H19 3.0669 no . 1_556
H12 H24 2.8544 no . 1_455
H12 H38 3.5443 no . 1_455
H12 H39 3.4436 no . 1_455
H13 C23 2.8986 no . 1_455
H13 C24 2.9215 no . 1_455
H13 C32 3.4556 no . 2_756
H13 H18 3.2657 no . 1_556
H13 H23 2.3183 no . 1_455
H13 H24 2.3815 no . 1_455
H13 H32 2.9230 no . 2_756
H14A S2 3.5106 no . .
H14A N6 2.8503 no . 2_756
H14A N7 3.5932 no . 2_756
H14A C28 3.5396 no . .
H14A C32 3.5933 no . .
H14A C33 3.0043 no . .
H14A H33 2.7442 no . .
H14B C28 3.5771 no . .
H14B C33 3.4215 no . .
H14B C35 3.4884 no . 1_554
H14B C36 3.1864 no . 1_554
H14B C37 2.8833 no . 1_554
H14B C38 2.9164 no . 1_554
H14B C39 3.2202 no . 1_554
H14B C40 3.5023 no . 1_554
H14B H33 3.5969 no . .
H14B H37 3.2396 no . 1_554
H14B H38 3.3008 no . 1_554
H16 N6 2.9789 no . 2_756
H16 N7 2.8994 no . 2_756
H16 N8 3.4819 no . 2_756
H16 C17 3.3384 no . 2_755
H16 H16 3.3508 no . 2_755
H16 H17 2.7690 no . 2_755
H16 H36 3.2398 no . 2_756
H17 F2 3.5848 no . 2_755
H17 N7 3.4995 no . 1_554
H17 C16 3.4370 no . 2_755
H17 C36 3.2559 no . 2_756
H17 C37 3.5941 no . 2_756
H17 H16 2.7690 no . 2_755
H17 H30 3.4207 no . 1_455
H17 H32 3.1573 no . 2_755
H17 H36 2.6041 no . 2_756
H17 H37 3.2651 no . 2_756
H18 F2 2.7954 no . 2_755
H18 C12 3.2847 no . 1_554
H18 C13 3.2901 no . 1_554
H18 C31 3.5679 no . 2_755
H18 C32 3.4263 no . 2_755
H18 C37 3.4082 no . 1_454
H18 H12 3.2782 no . 1_554
H18 H13 3.2657 no . 1_554
H18 H30 3.4980 no . 1_455
H18 H32 2.7338 no . 2_755
H18 H34A 3.2740 no . 1_554
H18 H37 3.0590 no . 1_454
H18 H38 3.5603 no . 1_454
H19 F1 2.9245 no . 1_554
H19 F1 2.6353 no . 2_666
H19 C10 3.5541 no . 1_554
H19 C11 2.8687 no . 1_554
H19 C12 2.9825 no . 1_554
H19 C38 3.4705 no . 1_454
H19 H12 3.0669 no . 1_554
H19 H34A 3.2911 no . 1_554
H19 H38 2.9927 no . 1_454
H19 H39 3.2911 no . 2_766
H20 F1 2.7366 no . 2_666
H20 C39 3.1980 no . 2_766
H20 C40 3.5483 no . 2_766
H20 H39 2.5564 no . 2_766
H20 H40 3.2227 no . 2_766
H23 N1 2.5595 no . 1_655
H23 C2 3.4792 no . 1_655
H23 C7 3.5260 no . 1_655
H23 C8 3.5603 no . 2_766
H23 C9 3.2456 no . 2_766
H23 C13 3.1856 no . 1_655
H23 C31 3.5593 no . 2_856
H23 C32 3.3205 no . 2_856
H23 H3 3.0410 no . 1_655
H23 H9 2.9684 no . 2_766
H23 H13 2.3183 no . 1_655
H23 H32 3.3985 no . 2_856
H24 S1 3.2344 no . 2_766
H24 F2 3.5735 no . 2_856
H24 C12 3.2852 no . 1_655
H24 C13 3.0623 no . 1_655
H24 H12 2.8544 no . 1_655
H24 H13 2.3815 no . 1_655
H29 C3 2.9182 no . 1_655
H29 C4 2.9080 no . 1_655
H29 C10 3.4368 no . 2_766
H29 H3 2.3559 no . 1_655
H29 H4 2.3598 no . 1_655
H29 H10 2.9092 no . 2_766
H29 H38 3.2213 no . 1_554
H30 C15 3.5126 no . 1_655
H30 C16 3.2309 no . 1_655
H30 C17 3.0414 no . 1_655
H30 C18 3.1036 no . 1_655
H30 C19 3.3722 no . 1_655
H30 C20 3.5826 no . 1_655
H30 H4 2.8601 no . 1_655
H30 H17 3.4207 no . 1_655
H30 H18 3.4980 no . 1_655
H30 H37 3.0795 no . 1_554
H30 H38 3.2160 no . 1_554
H32 N1 3.2457 no . 2_756
H32 N6 3.1232 no . 2_756
H32 N7 2.7801 no . 2_756
H32 C13 3.4593 no . 2_756
H32 C18 3.3856 no . 2_755
H32 H13 2.9230 no . 2_756
H32 H17 3.1573 no . 2_755
H32 H18 2.7338 no . 2_755
H32 H23 3.3985 no . 2_856
H33 N1 3.3640 no . 2_756
H33 N6 2.6179 no . 2_756
H33 N7 3.3026 no . 2_756
H33 C2 3.1833 no . 2_756
H33 C3 3.0312 no . 2_756
H33 C14 3.5645 no . .
H33 H3 2.9819 no . 2_756
H33 H14A 2.7442 no . .
H33 H14B 3.5969 no . .
H34A C8 3.5514 no . .
H34A C9 3.4199 no . .
H34A C15 3.4693 no . 1_556
H34A C16 3.4849 no . 1_556
H34A C17 3.1927 no . 1_556
H34A C18 2.9028 no . 1_556
H34A C19 2.9090 no . 1_556
H34A C20 3.1934 no . 1_556
H34A H18 3.2740 no . 1_556
H34A H19 3.2911 no . 1_556
H34B S1 3.4625 no . .
H34B N2 2.8750 no . 2_766
H34B C8 3.4656 no . .
H34B C9 2.9609 no . .
H34B C10 3.5590 no . .
H34B H9 2.7116 no . .
H36 F2 2.7881 no . 2_856
H36 C16 3.5787 no . 2_756
H36 C17 3.2452 no . 2_756
H36 H16 3.2398 no . 2_756
H36 H17 2.6041 no . 2_756
H37 F2 2.9327 no . 1_556
H37 F2 2.6493 no . 2_856
H37 C18 3.5296 no . 1_656
H37 C30 2.9799 no . 1_556
H37 C31 2.8564 no . 1_556
H37 C32 3.5266 no . 1_556
H37 H14B 3.2396 no . 1_556
H37 H17 3.2651 no . 2_756
H37 H18 3.0590 no . 1_656
H37 H30 3.0795 no . 1_556
H38 F1 2.8109 no . 2_767
H38 C10 3.4577 no . 2_767
H38 C11 3.5783 no . 2_767
H38 C19 3.3634 no . 1_656
H38 C29 3.2464 no . 1_556
H38 C30 3.2298 no . 1_556
H38 H10 2.7700 no . 2_767
H38 H12 3.5443 no . 1_655
H38 H14B 3.3008 no . 1_556
H38 H18 3.5603 no . 1_656
H38 H19 2.9927 no . 1_656
H38 H29 3.2213 no . 1_556
H38 H30 3.2160 no . 1_556
H39 F1 3.5518 no . 2_767
H39 N3 3.5050 no . 1_556
H39 C10 3.5946 no . 2_767
H39 C19 3.5897 no . 2_766
H39 C20 3.2200 no . 2_766
H39 C40 3.4372 no . 2_767
H39 H10 3.1384 no . 2_767
H39 H12 3.4436 no . 1_655
H39 H19 3.2911 no . 2_766
H39 H20 2.5564 no . 2_766
H39 H40 2.7600 no . 2_767
H40 N2 2.9755 no . 2_766
H40 N3 2.8802 no . 2_766
H40 N4 3.4715 no . 2_766
H40 C39 3.3082 no . 2_767
H40 C40 3.5777 no . 2_767
H40 H20 3.2227 no . 2_766
H40 H39 2.7600 no . 2_767
H40 H40 3.2872 no . 2_767
_chemical_name_systematic        
3H-3-Benzyl-7-(4-fluorophenyl)-1,2,3-triazolo[3,4]benzo[1,2-d]thiazole
_chemical_name_common            triazole-10
