# 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 2020

####################################################################### 
# 
# 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_HYANTPIT_2_5_a
_database_code_depnum_ccdc_archive 'CCDC 1450504'
loop_
_audit_author_name
_audit_author_address
'sabyasachi ta' 'burdwan university'
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H17 N3 S'
_chemical_formula_weight         355.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   8.2558(12)
_cell_length_b                   24.884(4)
_cell_length_c                   17.450(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3584.8(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2950
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      19.20

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.191
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46959
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.637
_diffrn_reflns_theta_max         25.218
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6398
_reflns_number_gt                4026
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.984

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+0.8608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0050(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1530 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6398
_refine_ls_number_parameters     470
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.0030(2) 0.36929(6) 0.40184(9) 0.0652(4) Uani 1 1 d . . . . .
S2 S 0.6446(2) 0.27236(6) 0.53691(10) 0.0701(5) Uani 1 1 d . . . . .
N5 N 0.4758(6) 0.27066(18) 0.4117(3) 0.0595(12) Uani 1 1 d . . . . .
H5 H 0.5305 0.2420 0.4022 0.071 Uiso 1 1 calc R U . . .
N1 N 0.9276(6) 0.36096(19) 0.6234(3) 0.0610(12) Uani 1 1 d . . . . .
N4 N 0.3636(6) 0.28778(18) 0.3589(3) 0.0621(13) Uani 1 1 d . . . . .
N3 N 0.8208(7) 0.41854(19) 0.5089(2) 0.0665(14) Uani 1 1 d . . . . .
H6A H 0.8038 0.4227 0.5572 0.080 Uiso 1 1 calc R U . . .
N2 N 0.9871(6) 0.35209(19) 0.5500(2) 0.0614(13) Uani 1 1 d . . . . .
H2 H 1.0601 0.3280 0.5427 0.074 Uiso 1 1 calc R U . . .
N6 N 0.4121(6) 0.34186(18) 0.4875(3) 0.0611(13) Uani 1 1 d . . . . .
H8B H 0.3395 0.3464 0.4528 0.073 Uiso 1 1 calc R U . . .
C14 C 0.8605(7) 0.2821(2) 0.7896(3) 0.0600(15) Uani 1 1 d . . . . .
C39 C 0.4151(7) 0.3826(2) 0.5449(3) 0.0582(14) Uani 1 1 d . . . . .
C24 C 0.1856(8) 0.2196(3) 0.1942(3) 0.0670(17) Uani 1 1 d . . . . .
C38 C 0.5035(7) 0.2973(2) 0.4782(3) 0.0551(14) Uani 1 1 d . . . . .
C36 C 0.1989(8) 0.3192(3) 0.2078(3) 0.0654(17) Uani 1 1 d . . . . .
C29 C 0.0909(9) 0.2261(3) 0.1261(4) 0.0765(19) Uani 1 1 d . . . . .
C16 C 0.9307(8) 0.3811(2) 0.4900(3) 0.0563(15) Uani 1 1 d . . . . .
C17 C 0.7282(8) 0.4524(3) 0.4592(3) 0.0637(16) Uani 1 1 d . . . . .
C15 C 0.9695(8) 0.3260(2) 0.6731(3) 0.0613(16) Uani 1 1 d . . . . .
H15 H 1.0363 0.2977 0.6586 0.074 Uiso 1 1 calc R U . . .
C1 C 0.9132(8) 0.3300(2) 0.7534(3) 0.0594(15) Uani 1 1 d . . . . .
C23 C 0.2384(8) 0.2664(2) 0.2345(3) 0.0601(16) Uani 1 1 d . . . . .
C35 C 0.2493(9) 0.3671(3) 0.2456(4) 0.0740(19) Uani 1 1 d . . . . .
H35 H 0.3120 0.3647 0.2898 0.089 Uiso 1 1 calc R U . . .
C9 C 0.8030(8) 0.2845(3) 0.8672(3) 0.0687(17) Uani 1 1 d . . . . .
C13 C 0.8642(9) 0.2308(2) 0.7537(4) 0.0711(18) Uani 1 1 d . . . . .
H7B H 0.8997 0.2280 0.7032 0.085 Uiso 1 1 calc R U . . .
C37 C 0.3460(8) 0.2565(2) 0.3003(3) 0.0622(16) Uani 1 1 d . . . . .
H37 H 0.4066 0.2250 0.2996 0.075 Uiso 1 1 calc R U . . .
C7 C 0.8543(8) 0.3807(3) 0.8719(4) 0.0692(17) Uani 1 1 d . . . . .
C40 C 0.3231(8) 0.4274(2) 0.5304(4) 0.0682(16) Uani 1 1 d . . . . .
H40 H 0.2646 0.4298 0.4850 0.082 Uiso 1 1 calc R U . . .
C12 C 0.8172(9) 0.1861(3) 0.7915(4) 0.085(2) Uani 1 1 d . . . . .
H12 H 0.8233 0.1530 0.7669 0.103 Uiso 1 1 calc R U . . .
C2 C 0.9170(8) 0.3794(2) 0.7945(3) 0.0628(16) Uani 1 1 d . . . . .
C31 C 0.1037(9) 0.3236(3) 0.1395(4) 0.0772(19) Uani 1 1 d . . . . .
C28 C 0.0371(10) 0.1794(4) 0.0853(4) 0.091(2) Uani 1 1 d . . . . .
H28 H -0.0231 0.1835 0.0407 0.110 Uiso 1 1 calc R U . . .
C25 C 0.2179(9) 0.1664(3) 0.2191(4) 0.0775(19) Uani 1 1 d . . . . .
H25 H 0.2769 0.1608 0.2638 0.093 Uiso 1 1 calc R U . . .
C3 C 0.9892(8) 0.4275(2) 0.7650(4) 0.0760(19) Uani 1 1 d . . . . .
H4A H 1.0331 0.4278 0.7159 0.091 Uiso 1 1 calc R U . . .
C18 C 0.6557(8) 0.4326(3) 0.3943(4) 0.0733(17) Uani 1 1 d . . . . .
H18 H 0.6706 0.3969 0.3803 0.088 Uiso 1 1 calc R U . . .
C44 C 0.5018(10) 0.3798(3) 0.6127(3) 0.077(2) Uani 1 1 d . . . . .
H44 H 0.5632 0.3494 0.6239 0.092 Uiso 1 1 calc R U . . .
C30 C 0.0541(9) 0.2776(4) 0.1011(4) 0.086(2) Uani 1 1 d . . . . .
H30 H -0.0067 0.2815 0.0565 0.103 Uiso 1 1 calc R U . . .
C10 C 0.7513(9) 0.2357(3) 0.9036(4) 0.085(2) Uani 1 1 d . . . . .
H10 H 0.7115 0.2367 0.9534 0.101 Uiso 1 1 calc R U . . .
C4 C 0.9936(10) 0.4736(3) 0.8094(5) 0.090(2) Uani 1 1 d . . . . .
H4 H 1.0430 0.5044 0.7903 0.108 Uiso 1 1 calc R U . . .
C8 C 0.7969(8) 0.3336(3) 0.9045(4) 0.0769(18) Uani 1 1 d . . . . .
H8 H 0.7524 0.3351 0.9535 0.092 Uiso 1 1 calc R U . . .
C22 C 0.7046(10) 0.5049(3) 0.4804(4) 0.088(2) Uani 1 1 d . . . . .
H22 H 0.7530 0.5183 0.5246 0.105 Uiso 1 1 calc R U . . .
C26 C 0.1637(10) 0.1236(3) 0.1784(4) 0.091(2) Uani 1 1 d . . . . .
H26 H 0.1873 0.0891 0.1955 0.110 Uiso 1 1 calc R U . . .
C11 C 0.7598(10) 0.1886(3) 0.8663(5) 0.090(2) Uani 1 1 d . . . . .
H11 H 0.7270 0.1572 0.8908 0.108 Uiso 1 1 calc R U . . .
C41 C 0.3164(10) 0.4689(3) 0.5826(4) 0.087(2) Uani 1 1 d . . . . .
H41 H 0.2517 0.4986 0.5726 0.104 Uiso 1 1 calc R U . . .
C27 C 0.0722(11) 0.1301(4) 0.1105(5) 0.098(3) Uani 1 1 d . . . . .
H27 H 0.0365 0.1001 0.0835 0.117 Uiso 1 1 calc R U . . .
C34 C 0.2067(10) 0.4163(3) 0.2179(4) 0.089(2) Uani 1 1 d . . . . .
H34 H 0.2404 0.4472 0.2434 0.107 Uiso 1 1 calc R U . . .
C42 C 0.4047(12) 0.4666(3) 0.6492(4) 0.100(3) Uani 1 1 d . . . . .
H42 H 0.4016 0.4948 0.6840 0.120 Uiso 1 1 calc R U . . .
C21 C 0.6079(12) 0.5381(3) 0.4355(6) 0.108(3) Uani 1 1 d . . . . .
H21 H 0.5912 0.5738 0.4492 0.129 Uiso 1 1 calc R U . . .
C19 C 0.5608(10) 0.4658(4) 0.3500(4) 0.097(2) Uani 1 1 d . . . . .
H19 H 0.5127 0.4525 0.3057 0.116 Uiso 1 1 calc R U . . .
C6 C 0.8590(10) 0.4307(4) 0.9133(5) 0.095(2) Uani 1 1 d . . . . .
H3A H 0.8152 0.4324 0.9624 0.114 Uiso 1 1 calc R U . . .
C20 C 0.5372(12) 0.5175(4) 0.3703(5) 0.110(3) Uani 1 1 d . . . . .
H20 H 0.4724 0.5394 0.3400 0.132 Uiso 1 1 calc R U . . .
C43 C 0.4967(11) 0.4223(3) 0.6635(4) 0.096(2) Uani 1 1 d . . . . .
H43 H 0.5572 0.4206 0.7084 0.115 Uiso 1 1 calc R U . . .
C33 C 0.1119(11) 0.4207(4) 0.1509(5) 0.105(3) Uani 1 1 d . . . . .
H33 H 0.0810 0.4544 0.1334 0.126 Uiso 1 1 calc R U . . .
C32 C 0.0659(11) 0.3767(4) 0.1124(4) 0.100(3) Uani 1 1 d . . . . .
H32 H 0.0080 0.3806 0.0670 0.120 Uiso 1 1 calc R U . . .
C5 C 0.9245(11) 0.4743(4) 0.8829(6) 0.103(3) Uani 1 1 d . . . . .
H6B H 0.9247 0.5061 0.9108 0.123 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C16 1.676(6) . ?
S2 C38 1.670(6) . ?
N5 C38 1.355(7) . ?
N5 N4 1.374(6) . ?
N5 H5 0.8600 . ?
N1 C15 1.275(7) . ?
N1 N2 1.389(6) . ?
N4 C37 1.294(7) . ?
N3 C16 1.341(7) . ?
N3 C17 1.431(7) . ?
N3 H6A 0.8600 . ?
N2 C16 1.355(7) . ?
N2 H2 0.8600 . ?
N6 C38 1.352(7) . ?
N6 C39 1.425(7) . ?
N6 H8B 0.8600 . ?
C14 C1 1.417(8) . ?
C14 C13 1.423(8) . ?
C14 C9 1.435(8) . ?
C39 C40 1.372(8) . ?
C39 C44 1.385(8) . ?
C24 C25 1.419(9) . ?
C24 C23 1.427(8) . ?
C24 C29 1.432(9) . ?
C36 C35 1.425(9) . ?
C36 C31 1.432(9) . ?
C36 C23 1.431(8) . ?
C29 C30 1.388(10) . ?
C29 C28 1.433(11) . ?
C17 C18 1.373(9) . ?
C17 C22 1.372(9) . ?
C15 C1 1.479(7) . ?
C15 H15 0.9300 . ?
C1 C2 1.424(8) . ?
C23 C37 1.472(8) . ?
C35 C34 1.362(9) . ?
C35 H35 0.9300 . ?
C9 C8 1.386(9) . ?
C9 C10 1.436(9) . ?
C13 C12 1.350(9) . ?
C13 H7B 0.9300 . ?
C37 H37 0.9300 . ?
C7 C8 1.385(9) . ?
C7 C6 1.441(10) . ?
C7 C2 1.448(9) . ?
C40 C41 1.377(9) . ?
C40 H40 0.9300 . ?
C12 C11 1.391(10) . ?
C12 H12 0.9300 . ?
C2 C3 1.432(8) . ?
C31 C30 1.388(10) . ?
C31 C32 1.438(10) . ?
C28 C27 1.335(11) . ?
C28 H28 0.9300 . ?
C25 C26 1.356(9) . ?
C25 H25 0.9300 . ?
C3 C4 1.384(9) . ?
C3 H4A 0.9300 . ?
C18 C19 1.376(10) . ?
C18 H18 0.9300 . ?
C44 C43 1.381(9) . ?
C44 H44 0.9300 . ?
C30 H30 0.9300 . ?
C10 C11 1.343(9) . ?
C10 H10 0.9300 . ?
C4 C5 1.404(11) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C22 C21 1.390(11) . ?
C22 H22 0.9300 . ?
C26 C27 1.414(11) . ?
C26 H26 0.9300 . ?
C11 H11 0.9300 . ?
C41 C42 1.373(10) . ?
C41 H41 0.9300 . ?
C27 H27 0.9300 . ?
C34 C33 1.412(11) . ?
C34 H34 0.9300 . ?
C42 C43 1.362(10) . ?
C42 H42 0.9300 . ?
C21 C20 1.378(12) . ?
C21 H21 0.9300 . ?
C19 C20 1.347(11) . ?
C19 H19 0.9300 . ?
C6 C5 1.323(11) . ?
C6 H3A 0.9300 . ?
C20 H20 0.9300 . ?
C43 H43 0.9300 . ?
C33 C32 1.339(11) . ?
C33 H33 0.9300 . ?
C32 H32 0.9300 . ?
C5 H6B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C38 N5 N4 122.5(5) . . ?
C38 N5 H5 118.8 . . ?
N4 N5 H5 118.8 . . ?
C15 N1 N2 115.0(5) . . ?
C37 N4 N5 114.8(5) . . ?
C16 N3 C17 128.4(5) . . ?
C16 N3 H6A 115.8 . . ?
C17 N3 H6A 115.8 . . ?
C16 N2 N1 120.4(5) . . ?
C16 N2 H2 119.8 . . ?
N1 N2 H2 119.8 . . ?
C38 N6 C39 131.2(5) . . ?
C38 N6 H8B 114.4 . . ?
C39 N6 H8B 114.4 . . ?
C1 C14 C13 123.4(5) . . ?
C1 C14 C9 119.2(5) . . ?
C13 C14 C9 117.4(6) . . ?
C40 C39 C44 119.1(5) . . ?
C40 C39 N6 116.0(5) . . ?
C44 C39 N6 124.9(5) . . ?
C25 C24 C23 123.6(6) . . ?
C25 C24 C29 117.5(6) . . ?
C23 C24 C29 118.9(6) . . ?
N5 C38 N6 114.2(5) . . ?
N5 C38 S2 117.5(4) . . ?
N6 C38 S2 128.3(4) . . ?
C35 C36 C31 118.7(6) . . ?
C35 C36 C23 123.4(6) . . ?
C31 C36 C23 117.8(6) . . ?
C30 C29 C24 119.0(6) . . ?
C30 C29 C28 121.6(7) . . ?
C24 C29 C28 119.4(8) . . ?
N3 C16 N2 114.3(5) . . ?
N3 C16 S1 126.1(4) . . ?
N2 C16 S1 119.6(5) . . ?
C18 C17 C22 120.1(6) . . ?
C18 C17 N3 121.5(6) . . ?
C22 C17 N3 118.3(6) . . ?
N1 C15 C1 120.9(6) . . ?
N1 C15 H15 119.6 . . ?
C1 C15 H15 119.6 . . ?
C14 C1 C2 120.5(5) . . ?
C14 C1 C15 117.6(5) . . ?
C2 C1 C15 121.8(5) . . ?
C24 C23 C36 121.2(5) . . ?
C24 C23 C37 115.6(6) . . ?
C36 C23 C37 123.0(5) . . ?
C34 C35 C36 120.9(7) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C8 C9 C14 119.5(6) . . ?
C8 C9 C10 121.8(6) . . ?
C14 C9 C10 118.7(6) . . ?
C12 C13 C14 121.2(6) . . ?
C12 C13 H7B 119.4 . . ?
C14 C13 H7B 119.4 . . ?
N4 C37 C23 125.7(6) . . ?
N4 C37 H37 117.1 . . ?
C23 C37 H37 117.1 . . ?
C8 C7 C6 122.3(7) . . ?
C8 C7 C2 119.2(6) . . ?
C6 C7 C2 118.5(7) . . ?
C39 C40 C41 120.6(6) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C13 C12 C11 121.4(7) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C1 C2 C3 123.4(6) . . ?
C1 C2 C7 118.7(6) . . ?
C3 C2 C7 117.8(6) . . ?
C30 C31 C36 120.0(7) . . ?
C30 C31 C32 122.3(7) . . ?
C36 C31 C32 117.6(7) . . ?
C27 C28 C29 121.0(8) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C26 C25 C24 120.7(7) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H4A 119.9 . . ?
C2 C3 H4A 119.9 . . ?
C17 C18 C19 119.8(7) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C43 C44 C39 119.6(6) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
C29 C30 C31 123.0(7) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C11 C10 C9 120.6(7) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C3 C4 C5 120.7(8) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C9 C8 C7 122.6(6) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C17 C22 C21 119.7(7) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C25 C26 C27 121.7(8) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C10 C11 C12 120.8(7) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C42 C41 C40 120.5(7) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C28 C27 C26 119.8(7) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C35 C34 C33 120.4(8) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C43 C42 C41 119.0(7) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C20 C21 C22 119.1(8) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C20 C19 C18 120.5(8) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C5 C6 C7 121.2(8) . . ?
C5 C6 H3A 119.4 . . ?
C7 C6 H3A 119.4 . . ?
C19 C20 C21 120.8(8) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C42 C43 C44 121.3(7) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C32 C33 C34 120.7(8) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C32 C31 121.6(8) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C6 C5 C4 121.5(8) . . ?
C6 C5 H6B 119.2 . . ?
C4 C5 H6B 119.2 . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.045

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_HYANT_TC_1_a_a
_database_code_depnum_ccdc_archive 'CCDC 1458041'
loop_
_audit_author_name
_audit_author_address
'sabyasachi ta' 'burdwan university'
_audit_update_record             
;
2020-04-26 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H14 N2 S'
_chemical_formula_weight         314.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1560(4)
_cell_length_b                   14.3840(5)
_cell_length_c                   17.1787(7)
_cell_angle_alpha                103.925(2)
_cell_angle_beta                 99.209(2)
_cell_angle_gamma                93.100(2)
_cell_volume                     2393.13(16)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6389
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      22.03

_exptl_crystal_description       Plate
_exptl_crystal_colour            Bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.203
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37907
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.241
_diffrn_reflns_theta_max         28.627
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12058
_reflns_number_gt                5900
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1084P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0040(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12058
_refine_ls_number_parameters     623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.2040
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 1.03978(7) 0.76407(5) 0.22252(4) 0.0583(2) Uani 1 1 d . . . . .
S002 S 0.50117(9) 0.18936(7) 0.75546(5) 0.0840(3) Uani 1 1 d . . . . .
S003 S 0.48183(8) 0.52571(8) 0.10148(5) 0.0871(3) Uani 1 1 d . . . . .
N004 N 0.3218(2) 0.12937(14) 0.48829(12) 0.0496(5) Uani 1 1 d . . . . .
N005 N 0.9518(2) 0.54969(14) 0.15615(13) 0.0528(5) Uani 1 1 d . . . . .
N006 N 0.3735(2) 0.15173(16) 0.57276(12) 0.0532(5) Uani 1 1 d . . . . .
N007 N 0.5951(2) 0.45753(17) 0.24946(13) 0.0591(6) Uani 1 1 d . . . . .
N008 N 0.6501(2) 0.43694(18) 0.32346(13) 0.0626(6) Uani 1 1 d . . . . .
N1 N 0.9099(2) 0.45031(15) 0.13055(16) 0.0680(7) Uani 1 1 d . . . . .
C00A C 0.8431(2) 0.37933(15) 0.39069(14) 0.0405(5) Uani 1 1 d . . . . .
C00B C 0.9843(2) 0.38777(15) 0.39395(15) 0.0426(5) Uani 1 1 d . . . . .
C00C C 0.1804(2) 0.15876(16) 0.32518(14) 0.0434(5) Uani 1 1 d . . . . .
C00D C 0.1243(2) 0.14534(16) 0.39255(14) 0.0442(6) Uani 1 1 d . . . . .
C00E C 1.0719(2) 0.38536(15) 0.46781(15) 0.0440(6) Uani 1 1 d . . . . .
C00F C 0.8791(2) 0.35313(16) 0.52781(14) 0.0445(6) Uani 1 1 d . . . . .
C00G C 0.7892(2) 0.35851(15) 0.45638(14) 0.0413(5) Uani 1 1 d . . . . .
C00H C 0.9522(3) 0.29927(17) 0.04461(14) 0.0476(6) Uani 1 1 d . . . . .
C00I C -0.0162(2) 0.12676(16) 0.38561(16) 0.0474(6) Uani 1 1 d . . . . .
C00J C 0.8365(3) 0.24169(17) 0.04930(15) 0.0517(6) Uani 1 1 d . . . . .
C00K C 0.9040(2) 0.69748(17) 0.23746(15) 0.0472(6) Uani 1 1 d . . . . .
C00L C 1.0164(2) 0.36908(16) 0.53258(15) 0.0494(6) Uani 1 1 d . . . . .
H00L H 1.0730 0.3688 0.5808 0.059 Uiso 1 1 calc R U . . .
C00M C 0.4781(2) 0.11054(18) 0.58889(15) 0.0507(6) Uani 1 1 d . . . . .
H00M H 0.5137 0.0749 0.5458 0.061 Uiso 1 1 calc R U . . .
C00N C 0.2067(2) 0.15855(17) 0.47415(15) 0.0482(6) Uani 1 1 d . . . . .
H00N H 0.1715 0.1908 0.5188 0.058 Uiso 1 1 calc R U . . .
C00O C 1.0528(3) 0.25659(18) 0.00274(15) 0.0533(6) Uani 1 1 d . . . . .
C00P C 0.0916(3) 0.15245(17) 0.24946(15) 0.0514(6) Uani 1 1 d . . . . .
C00Q C 0.9738(3) 0.40341(17) 0.08184(16) 0.0510(6) Uani 1 1 d . . . . .
H00Q H 1.0424 0.4374 0.0673 0.061 Uiso 1 1 calc R U . . .
C00R C 0.7604(2) 0.39977(18) 0.32049(15) 0.0490(6) Uani 1 1 d . . . . .
H00R H 0.7899 0.3848 0.2708 0.059 Uiso 1 1 calc R U . . .
C00S C 0.5444(2) 0.11631(17) 0.67096(15) 0.0499(6) Uani 1 1 d . . . . .
C00T C 0.6489(2) 0.33996(18) 0.45454(16) 0.0518(6) Uani 1 1 d . . . . .
H00T H 0.5884 0.3420 0.4083 0.062 Uiso 1 1 calc R U . . .
C00U C 0.3200(2) 0.18124(18) 0.32793(15) 0.0517(6) Uani 1 1 d . . . . .
H00U H 0.3796 0.1862 0.3762 0.062 Uiso 1 1 calc R U . . .
C00V C -0.1025(2) 0.12207(17) 0.31008(18) 0.0543(7) Uani 1 1 d . . . . .
C00W C 0.4165(2) 0.52952(19) 0.18710(15) 0.0518(6) Uani 1 1 d . . . . .
C00X C 0.8772(3) 0.59598(18) 0.20190(16) 0.0543(6) Uani 1 1 d . . . . .
H00X H 0.8035 0.5630 0.2124 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.4875(2) 0.49811(19) 0.25435(16) 0.0560(7) Uani 1 1 d . . . . .
H00Y H 0.4536 0.5078 0.3026 0.067 Uiso 1 1 calc R U . . .
C00Z C 0.8240(3) 0.33149(18) 0.59382(16) 0.0578(7) Uani 1 1 d . . . . .
H00Z H 0.8817 0.3286 0.6409 0.069 Uiso 1 1 calc R U . . .
C010 C 1.0462(2) 0.40126(18) 0.32803(17) 0.0542(6) Uani 1 1 d . . . . .
H010 H 0.9929 0.4025 0.2790 0.065 Uiso 1 1 calc R U . . .
C011 C 0.8313(3) 0.7538(2) 0.28817(17) 0.0596(7) Uani 1 1 d . . . . .
H011 H 0.7553 0.7306 0.3040 0.071 Uiso 1 1 calc R U . . .
C012 C 1.2141(2) 0.40081(18) 0.47357(19) 0.0587(7) Uani 1 1 d . . . . .
H012 H 1.2705 0.4017 0.5221 0.070 Uiso 1 1 calc R U . . .
C013 C -0.0468(3) 0.13545(18) 0.24447(18) 0.0599(7) Uani 1 1 d . . . . .
H013 H -0.1033 0.1330 0.1956 0.072 Uiso 1 1 calc R U . . .
C014 C 0.6023(3) 0.31954(19) 0.51866(17) 0.0590(7) Uani 1 1 d . . . . .
H014 H 0.5104 0.3082 0.5159 0.071 Uiso 1 1 calc R U . . .
C015 C 0.6905(3) 0.31510(19) 0.58951(17) 0.0631(7) Uani 1 1 d . . . . .
H015 H 0.6570 0.3010 0.6331 0.076 Uiso 1 1 calc R U . . .
C016 C -0.0790(3) 0.11039(18) 0.45054(19) 0.0623(7) Uani 1 1 d . . . . .
H016 H -0.0261 0.1106 0.5001 0.075 Uiso 1 1 calc R U . . .
C017 C 0.9203(3) 0.1016(2) -0.03142(17) 0.0684(9) Uani 1 1 d . . . . .
H017 H 0.9090 0.0363 -0.0574 0.082 Uiso 1 1 calc R U . . .
C018 C 1.0342(3) 0.1556(2) -0.03652(16) 0.0622(8) Uani 1 1 d . . . . .
C019 C 0.2952(2) 0.56899(19) 0.18244(16) 0.0570(7) Uani 1 1 d . . . . .
H019 H 0.2442 0.5776 0.2236 0.068 Uiso 1 1 calc R U . . .
C01A C 0.3678(3) 0.1955(2) 0.26174(17) 0.0647(7) Uani 1 1 d . . . . .
H01A H 0.4591 0.2107 0.2654 0.078 Uiso 1 1 calc R U . . .
C01B C 0.8223(3) 0.14075(19) 0.01077(17) 0.0616(8) Uani 1 1 d . . . . .
C01C C 0.1463(3) 0.1673(2) 0.18195(16) 0.0644(8) Uani 1 1 d . . . . .
H01C H 0.0891 0.1632 0.1330 0.077 Uiso 1 1 calc R U . . .
C01D C 0.7310(3) 0.2781(2) 0.09025(17) 0.0623(7) Uani 1 1 d . . . . .
H01D H 0.7358 0.3435 0.1151 0.075 Uiso 1 1 calc R U . . .
C01E C 1.2672(3) 0.41417(19) 0.4093(2) 0.0652(8) Uani 1 1 d . . . . .
H01E H 1.3596 0.4245 0.4138 0.078 Uiso 1 1 calc R U . . .
C01F C 0.2577(3) 0.5946(2) 0.10877(18) 0.0649(8) Uani 1 1 d . . . . .
H01F H 0.1787 0.6216 0.0954 0.078 Uiso 1 1 calc R U . . .
C01G C 0.2786(3) 0.1872(2) 0.18688(18) 0.0712(8) Uani 1 1 d . . . . .
H01G H 0.3120 0.1956 0.1414 0.085 Uiso 1 1 calc R U . . .
C01H C 0.8851(3) 0.8507(2) 0.31337(18) 0.0683(8) Uani 1 1 d . . . . .
H01H H 0.8480 0.8988 0.3474 0.082 Uiso 1 1 calc R U . . .
C01I C -0.2445(3) 0.1050(2) 0.3040(2) 0.0730(9) Uani 1 1 d . . . . .
H01I H -0.3008 0.1025 0.2550 0.088 Uiso 1 1 calc R U . . .
C01J C 1.1739(3) 0.3076(2) -0.00209(19) 0.0691(8) Uani 1 1 d . . . . .
H01J H 1.1896 0.3730 0.0232 0.083 Uiso 1 1 calc R U . . .
C01K C 1.1824(3) 0.4124(2) 0.3358(2) 0.0655(8) Uani 1 1 d . . . . .
H01K H 1.2200 0.4191 0.2912 0.079 Uiso 1 1 calc R U . . .
C01L C 0.6439(3) 0.0627(2) 0.69243(19) 0.0701(8) Uani 1 1 d . . . . .
H01L H 0.6824 0.0196 0.6550 0.084 Uiso 1 1 calc R U . . .
C01M C 0.9954(3) 0.8661(2) 0.28306(19) 0.0688(8) Uani 1 1 d . . . . .
H01M H 1.0430 0.9262 0.2938 0.083 Uiso 1 1 calc R U . . .
C01N C 0.7070(4) 0.0829(2) 0.0165(2) 0.0815(10) Uani 1 1 d . . . . .
H01N H 0.6974 0.0174 -0.0085 0.098 Uiso 1 1 calc R U . . .
C01O C -0.2145(3) 0.0945(2) 0.4413(2) 0.0754(9) Uani 1 1 d . . . . .
H01O H -0.2525 0.0848 0.4848 0.090 Uiso 1 1 calc R U . . .
C01P C -0.2974(3) 0.0926(2) 0.3679(3) 0.0828(11) Uani 1 1 d . . . . .
H01P H -0.3899 0.0827 0.3632 0.099 Uiso 1 1 calc R U . . .
C01Q C 1.1355(4) 0.1132(2) -0.07918(19) 0.0810(10) Uani 1 1 d . . . . .
H01Q H 1.1232 0.0479 -0.1054 0.097 Uiso 1 1 calc R U . . .
C01R C 0.6823(3) 0.0794(2) 0.7774(2) 0.0769(9) Uani 1 1 d . . . . .
H01R H 0.7473 0.0476 0.8022 0.092 Uiso 1 1 calc R U . . .
C01S C 0.6240(3) 0.2196(3) 0.0938(2) 0.0821(9) Uani 1 1 d . . . . .
H01S H 0.5573 0.2456 0.1212 0.099 Uiso 1 1 calc R U . . .
C01T C 0.6151(3) 0.1460(3) 0.8185(2) 0.0825(10) Uani 1 1 d . . . . .
H01T H 0.6289 0.1664 0.8750 0.099 Uiso 1 1 calc R U . . .
C01U C 0.3480(3) 0.5758(3) 0.06014(19) 0.0812(10) Uani 1 1 d . . . . .
H01U H 0.3391 0.5886 0.0091 0.097 Uiso 1 1 calc R U . . .
C01V C 1.2462(5) 0.1645(3) -0.0821(2) 0.0950(12) Uani 1 1 d . . . . .
H01V H 1.3102 0.1353 -0.1103 0.114 Uiso 1 1 calc R U . . .
C01W C 1.2669(4) 0.2638(3) -0.0424(2) 0.0864(10) Uani 1 1 d . . . . .
H01W H 1.3453 0.2994 -0.0439 0.104 Uiso 1 1 calc R U . . .
C01X C 0.6124(4) 0.1209(3) 0.0570(3) 0.0949(12) Uani 1 1 d . . . . .
H01X H 0.5390 0.0817 0.0606 0.114 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C01M 1.711(3) . ?
S001 C00K 1.724(3) . ?
S002 C01T 1.703(3) . ?
S002 C00S 1.710(3) . ?
S003 C00W 1.698(3) . ?
S003 C01U 1.707(3) . ?
N004 C00N 1.270(3) . ?
N004 N006 1.414(3) . ?
N005 C00X 1.276(3) . ?
N005 N1 1.410(3) . ?
N006 C00M 1.268(3) . ?
N007 C00Y 1.272(3) . ?
N007 N008 1.410(3) . ?
N008 C00R 1.270(3) . ?
N1 C00Q 1.235(3) . ?
C00A C00G 1.416(3) . ?
C00A C00B 1.423(3) . ?
C00A C00R 1.456(3) . ?
C00B C010 1.427(3) . ?
C00B C00E 1.437(3) . ?
C00C C00D 1.417(3) . ?
C00C C00U 1.428(3) . ?
C00C C00P 1.440(3) . ?
C00D C00I 1.418(3) . ?
C00D C00N 1.477(3) . ?
C00E C00L 1.386(3) . ?
C00E C012 1.433(3) . ?
C00F C00L 1.387(3) . ?
C00F C00G 1.428(3) . ?
C00F C00Z 1.431(3) . ?
C00G C00T 1.430(3) . ?
C00H C00O 1.424(4) . ?
C00H C00J 1.424(4) . ?
C00H C00Q 1.469(3) . ?
C00I C016 1.430(4) . ?
C00I C00V 1.429(3) . ?
C00J C01D 1.429(4) . ?
C00J C01B 1.432(4) . ?
C00K C011 1.376(3) . ?
C00K C00X 1.433(3) . ?
C00L H00L 0.9300 . ?
C00M C00S 1.443(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O C01J 1.422(4) . ?
C00O C018 1.435(4) . ?
C00P C013 1.399(4) . ?
C00P C01C 1.419(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S C01L 1.362(4) . ?
C00T C014 1.353(4) . ?
C00T H00T 0.9300 . ?
C00U C01A 1.360(4) . ?
C00U H00U 0.9300 . ?
C00V C013 1.387(4) . ?
C00V C01I 1.433(4) . ?
C00W C019 1.382(3) . ?
C00W C00Y 1.442(3) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z C015 1.351(4) . ?
C00Z H00Z 0.9300 . ?
C010 C01K 1.366(4) . ?
C010 H010 0.9300 . ?
C011 C01H 1.406(4) . ?
C011 H011 0.9300 . ?
C012 C01E 1.352(4) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 C015 1.408(4) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 C01O 1.360(4) . ?
C016 H016 0.9300 . ?
C017 C018 1.385(4) . ?
C017 C01B 1.389(4) . ?
C017 H017 0.9300 . ?
C018 C01Q 1.436(4) . ?
C019 C01F 1.403(4) . ?
C019 H019 0.9300 . ?
C01A C01G 1.425(4) . ?
C01A H01A 0.9300 . ?
C01B C01N 1.430(4) . ?
C01C C01G 1.344(4) . ?
C01C H01C 0.9300 . ?
C01D C01S 1.356(4) . ?
C01D H01D 0.9300 . ?
C01E C01K 1.404(4) . ?
C01E H01E 0.9300 . ?
C01F C01U 1.333(4) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H C01M 1.338(4) . ?
C01H H01H 0.9300 . ?
C01I C01P 1.341(5) . ?
C01I H01I 0.9300 . ?
C01J C01W 1.354(4) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01L C01R 1.407(4) . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N C01X 1.339(5) . ?
C01N H01N 0.9300 . ?
C01O C01P 1.394(5) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01Q C01V 1.326(5) . ?
C01Q H01Q 0.9300 . ?
C01R C01T 1.334(4) . ?
C01R H01R 0.9300 . ?
C01S C01X 1.398(5) . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01V C01W 1.415(5) . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01M S001 C00K 90.67(14) . . ?
C01T S002 C00S 91.54(16) . . ?
C00W S003 C01U 91.46(14) . . ?
C00N N004 N006 111.6(2) . . ?
C00X N005 N1 112.1(2) . . ?
C00M N006 N004 112.4(2) . . ?
C00Y N007 N008 111.9(2) . . ?
C00R N008 N007 112.6(2) . . ?
C00Q N1 N005 114.4(2) . . ?
C00G C00A C00B 120.2(2) . . ?
C00G C00A C00R 122.7(2) . . ?
C00B C00A C00R 116.9(2) . . ?
C00A C00B C010 123.7(2) . . ?
C00A C00B C00E 119.4(2) . . ?
C010 C00B C00E 116.9(2) . . ?
C00D C00C C00U 124.2(2) . . ?
C00D C00C C00P 118.5(2) . . ?
C00U C00C C00P 117.3(2) . . ?
C00C C00D C00I 120.7(2) . . ?
C00C C00D C00N 122.0(2) . . ?
C00I C00D C00N 117.1(2) . . ?
C00L C00E C012 121.3(2) . . ?
C00L C00E C00B 119.0(2) . . ?
C012 C00E C00B 119.7(2) . . ?
C00L C00F C00G 120.2(2) . . ?
C00L C00F C00Z 121.2(2) . . ?
C00G C00F C00Z 118.5(2) . . ?
C00A C00G C00F 118.8(2) . . ?
C00A C00G C00T 123.5(2) . . ?
C00F C00G C00T 117.7(2) . . ?
C00O C00H C00J 120.3(2) . . ?
C00O C00H C00Q 117.2(2) . . ?
C00J C00H C00Q 122.5(2) . . ?
C00D C00I C016 123.5(2) . . ?
C00D C00I C00V 119.8(2) . . ?
C016 C00I C00V 116.7(2) . . ?
C00H C00J C01D 124.1(2) . . ?
C00H C00J C01B 119.2(3) . . ?
C01D C00J C01B 116.7(3) . . ?
C011 C00K C00X 126.4(2) . . ?
C011 C00K S001 111.28(19) . . ?
C00X C00K S001 122.30(19) . . ?
C00F C00L C00E 122.1(2) . . ?
C00F C00L H00L 119.0 . . ?
C00E C00L H00L 119.0 . . ?
N006 C00M C00S 123.1(2) . . ?
N006 C00M H00M 118.4 . . ?
C00S C00M H00M 118.4 . . ?
N004 C00N C00D 125.2(2) . . ?
N004 C00N H00N 117.4 . . ?
C00D C00N H00N 117.4 . . ?
C00H C00O C01J 124.1(2) . . ?
C00H C00O C018 119.2(3) . . ?
C01J C00O C018 116.7(3) . . ?
C013 C00P C01C 121.2(2) . . ?
C013 C00P C00C 119.8(2) . . ?
C01C C00P C00C 119.0(2) . . ?
N1 C00Q C00H 126.5(2) . . ?
N1 C00Q H00Q 116.8 . . ?
C00H C00Q H00Q 116.8 . . ?
N008 C00R C00A 123.5(2) . . ?
N008 C00R H00R 118.2 . . ?
C00A C00R H00R 118.2 . . ?
C01L C00S C00M 125.7(3) . . ?
C01L C00S S002 110.8(2) . . ?
C00M C00S S002 123.41(19) . . ?
C014 C00T C00G 121.3(2) . . ?
C014 C00T H00T 119.3 . . ?
C00G C00T H00T 119.3 . . ?
C01A C00U C00C 121.6(2) . . ?
C01A C00U H00U 119.2 . . ?
C00C C00U H00U 119.2 . . ?
C013 C00V C00I 119.2(2) . . ?
C013 C00V C01I 121.3(3) . . ?
C00I C00V C01I 119.5(3) . . ?
C019 C00W C00Y 127.7(2) . . ?
C019 C00W S003 110.86(19) . . ?
C00Y C00W S003 121.39(19) . . ?
N005 C00X C00K 121.7(2) . . ?
N005 C00X H00X 119.1 . . ?
C00K C00X H00X 119.1 . . ?
N007 C00Y C00W 121.8(2) . . ?
N007 C00Y H00Y 119.1 . . ?
C00W C00Y H00Y 119.1 . . ?
C015 C00Z C00F 121.7(2) . . ?
C015 C00Z H00Z 119.2 . . ?
C00F C00Z H00Z 119.2 . . ?
C01K C010 C00B 121.1(3) . . ?
C01K C010 H010 119.5 . . ?
C00B C010 H010 119.5 . . ?
C00K C011 C01H 112.3(3) . . ?
C00K C011 H011 123.9 . . ?
C01H C011 H011 123.9 . . ?
C01E C012 C00E 120.8(3) . . ?
C01E C012 H012 119.6 . . ?
C00E C012 H012 119.6 . . ?
C00V C013 C00P 122.1(2) . . ?
C00V C013 H013 119.0 . . ?
C00P C013 H013 119.0 . . ?
C00T C014 C015 121.2(2) . . ?
C00T C014 H014 119.4 . . ?
C015 C014 H014 119.4 . . ?
C00Z C015 C014 119.6(2) . . ?
C00Z C015 H015 120.2 . . ?
C014 C015 H015 120.2 . . ?
C01O C016 C00I 121.3(3) . . ?
C01O C016 H016 119.3 . . ?
C00I C016 H016 119.3 . . ?
C018 C017 C01B 122.8(3) . . ?
C018 C017 H017 118.6 . . ?
C01B C017 H017 118.6 . . ?
C017 C018 C00O 119.3(3) . . ?
C017 C018 C01Q 121.8(3) . . ?
C00O C018 C01Q 118.9(3) . . ?
C00W C019 C01F 112.5(2) . . ?
C00W C019 H019 123.8 . . ?
C01F C019 H019 123.8 . . ?
C00U C01A C01G 120.3(3) . . ?
C00U C01A H01A 119.9 . . ?
C01G C01A H01A 119.9 . . ?
C017 C01B C00J 119.3(3) . . ?
C017 C01B C01N 121.7(3) . . ?
C00J C01B C01N 119.0(3) . . ?
C01G C01C C00P 121.7(3) . . ?
C01G C01C H01C 119.1 . . ?
C00P C01C H01C 119.1 . . ?
C01S C01D C00J 121.6(3) . . ?
C01S C01D H01D 119.2 . . ?
C00J C01D H01D 119.2 . . ?
C012 C01E C01K 119.8(2) . . ?
C012 C01E H01E 120.1 . . ?
C01K C01E H01E 120.1 . . ?
C01U C01F C019 112.3(2) . . ?
C01U C01F H01F 123.8 . . ?
C019 C01F H01F 123.8 . . ?
C01C C01G C01A 120.0(3) . . ?
C01C C01G H01G 120.0 . . ?
C01A C01G H01G 120.0 . . ?
C01M C01H C011 112.6(3) . . ?
C01M C01H H01H 123.7 . . ?
C011 C01H H01H 123.7 . . ?
C01P C01I C00V 120.9(3) . . ?
C01P C01I H01I 119.5 . . ?
C00V C01I H01I 119.5 . . ?
C01W C01J C00O 122.0(3) . . ?
C01W C01J H01J 119.0 . . ?
C00O C01J H01J 119.0 . . ?
C010 C01K C01E 121.6(3) . . ?
C010 C01K H01K 119.2 . . ?
C01E C01K H01K 119.2 . . ?
C00S C01L C01R 112.7(3) . . ?
C00S C01L H01L 123.6 . . ?
C01R C01L H01L 123.6 . . ?
C01H C01M S001 113.1(2) . . ?
C01H C01M H01M 123.4 . . ?
S001 C01M H01M 123.4 . . ?
C01X C01N C01B 121.6(3) . . ?
C01X C01N H01N 119.2 . . ?
C01B C01N H01N 119.2 . . ?
C016 C01O C01P 121.2(3) . . ?
C016 C01O H01O 119.4 . . ?
C01P C01O H01O 119.4 . . ?
C01I C01P C01O 120.3(3) . . ?
C01I C01P H01P 119.8 . . ?
C01O C01P H01P 119.8 . . ?
C01V C01Q C018 121.7(3) . . ?
C01V C01Q H01Q 119.1 . . ?
C018 C01Q H01Q 119.1 . . ?
C01T C01R C01L 112.6(3) . . ?
C01T C01R H01R 123.7 . . ?
C01L C01R H01R 123.7 . . ?
C01D C01S C01X 121.1(4) . . ?
C01D C01S H01S 119.5 . . ?
C01X C01S H01S 119.5 . . ?
C01R C01T S002 112.3(2) . . ?
C01R C01T H01T 123.9 . . ?
S002 C01T H01T 123.9 . . ?
C01F C01U S003 112.8(2) . . ?
C01F C01U H01U 123.6 . . ?
S003 C01U H01U 123.6 . . ?
C01Q C01V C01W 119.9(3) . . ?
C01Q C01V H01V 120.0 . . ?
C01W C01V H01V 120.0 . . ?
C01J C01W C01V 120.7(4) . . ?
C01J C01W H01W 119.7 . . ?
C01V C01W H01W 119.7 . . ?
C01N C01X C01S 120.0(3) . . ?
C01N C01X H01X 120.0 . . ?
C01S C01X H01X 120.0 . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.050

_shelxl_version_number           2014/6

