#------------------------------------------------------------------------------
#$Date: 2019-10-04 10:24:00 +0200 (vie 04 de oct de 2019) $
#$Revision: 219097 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/43/7234388.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7234388
loop_
_publ_author_name
'Rie Suizu'
'Akito Iwasaki'
'Yoshiaki Shuku'
'Kunio Awaga'
_publ_section_title
;
 Spatially inhomogeneous, stepwise phase transitions in a thiazyl
 diradical: a structural mismatch induced by lattice transformation
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7968
_journal_page_last               7977
_journal_paper_doi               10.1039/C5TC01410G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C14 H8 N4 S4'
_chemical_formula_sum            'C14 H8 N4 S4'
_chemical_formula_weight         360.48
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.6857(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   15.537(2)
_cell_length_b                   7.1191(8)
_cell_length_c                   25.488(4)
_cell_measurement_reflns_used    7723
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     2686.0(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21770
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.120
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5182 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.11(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11756
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0621P)²+17.2596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2038
_reflns_number_gt                9472
_reflns_number_total             11756
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7968.cif
_cod_data_source_block           200K
_cod_original_cell_volume        2686.0(7)
_cod_database_code               7234388
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
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 0.78851(11) -0.0035(3) 0.32322(7) 0.0198(4) Uani 1.0 2 d . . .
S2 S 0.66518(11) -0.0068(3) 0.26086(6) 0.0210(5) Uani 1.0 2 d . . .
S3 S 0.32795(11) -0.0660(3) 0.74266(6) 0.0197(4) Uani 1.0 2 d . . .
S4 S 0.20446(11) -0.0581(3) 0.68028(7) 0.0211(4) Uani 1.0 2 d . . .
S5 S 0.46609(11) 0.1181(3) 0.17657(6) 0.0208(5) Uani 1.0 2 d . . .
S6 S 0.40480(11) 0.1126(3) 0.23879(6) 0.0213(5) Uani 1.0 2 d . . .
S7 S -0.41334(11) 0.0530(3) -0.24304(6) 0.0206(4) Uani 1.0 2 d . . .
S8 S -0.47438(11) 0.0635(3) -0.18042(7) 0.0225(5) Uani 1.0 2 d . . .
S9 S 0.29283(12) 0.2554(4) 0.32455(7) 0.0309(7) Uani 1.0 2 d . . .
S10 S 0.17026(12) 0.2362(5) 0.26211(7) 0.0307(6) Uani 1.0 2 d . . .
S11 S -0.16672(12) 0.1903(4) 0.74416(6) 0.0261(5) Uani 1.0 2 d . . .
S12 S -0.28996(13) 0.2087(4) 0.68244(7) 0.0284(5) Uani 1.0 2 d . . .
S13 S 0.97385(12) 0.3084(4) 0.17938(7) 0.0309(6) Uani 1.0 2 d . . .
S14 S 0.91325(11) 0.3052(4) 0.24185(7) 0.0282(6) Uani 1.0 2 d . . .
S15 S 0.09553(12) 0.3503(4) -0.24013(7) 0.0289(6) Uani 1.0 2 d . . .
S16 S 0.03451(11) 0.3553(4) -0.17803(7) 0.0255(5) Uani 1.0 2 d . . .
N1 N 0.7425(4) 0.0073(9) 0.3734(2) 0.0176(11) Uani 1.0 2 d . . .
N2 N 0.6038(4) 0.0053(9) 0.3030(3) 0.0196(12) Uani 1.0 2 d . . .
N3 N 0.3876(4) -0.0364(9) 0.7005(2) 0.0185(12) Uani 1.0 2 d . . .
N4 N 0.2490(4) -0.0297(9) 0.6314(2) 0.0200(13) Uani 1.0 2 d . . .
N5 N 0.3708(4) 0.1234(10) 0.12645(19) 0.0211(13) Uani 1.0 2 d . . .
N6 N 0.3023(4) 0.1222(9) 0.1964(2) 0.0182(12) Uani 1.0 2 d . . .
N7 N -0.3116(4) 0.0782(9) -0.2016(3) 0.0230(13) Uani 1.0 2 d . . .
N8 N -0.3804(4) 0.0883(9) -0.1315(3) 0.0214(12) Uani 1.0 2 d . . .
N9 N 0.2477(4) 0.2633(11) 0.3745(3) 0.0291(16) Uani 1.0 2 d . . .
N10 N 0.1093(4) 0.2434(11) 0.3040(3) 0.0264(14) Uani 1.0 2 d . . .
N11 N -0.1068(4) 0.2200(10) 0.7013(2) 0.0223(13) Uani 1.0 2 d . . .
N12 N -0.2460(4) 0.2362(10) 0.6326(3) 0.0247(13) Uani 1.0 2 d . . .
N13 N 0.8803(4) 0.3326(11) 0.1300(3) 0.0271(14) Uani 1.0 2 d . . .
N14 N 0.8106(4) 0.3323(10) 0.1995(3) 0.0235(13) Uani 1.0 2 d . . .
N15 N 0.1984(4) 0.3678(10) -0.1983(3) 0.0261(14) Uani 1.0 2 d . . .
N16 N 0.1298(4) 0.3630(9) -0.1281(3) 0.0219(13) Uani 1.0 2 d . . .
C1 C 0.6524(4) 0.0105(9) 0.3562(3) 0.0148(12) Uani 1.0 2 d . . .
C2 C 0.6042(4) 0.0161(9) 0.3980(3) 0.0132(11) Uani 1.0 2 d . . .
C3 C 0.6511(4) 0.0714(10) 0.4519(3) 0.0189(13) Uani 1.0 2 d . . .
C4 C 0.6083(4) 0.0792(10) 0.4919(3) 0.0172(12) Uani 1.0 2 d . . .
C5 C 0.5137(5) -0.0334(10) 0.3854(3) 0.0206(14) Uani 1.0 2 d . . .
C6 C 0.4703(4) -0.0253(9) 0.4260(3) 0.0164(13) Uani 1.0 2 d . . .
C7 C 0.5162(4) 0.0277(10) 0.4795(3) 0.0155(12) Uani 1.0 2 d . . .
C8 C 0.4718(4) 0.0293(10) 0.5231(3) 0.0158(12) Uani 1.0 2 d . . .
C9 C 0.5184(5) -0.0340(9) 0.5767(3) 0.0166(13) Uani 1.0 2 d . . .
C10 C 0.4775(5) -0.0456(10) 0.6167(3) 0.0187(13) Uani 1.0 2 d . . .
C11 C 0.3818(4) 0.0801(10) 0.5121(3) 0.0171(13) Uani 1.0 2 d . . .
C12 C 0.3391(4) 0.0680(10) 0.5527(3) 0.0163(12) Uani 1.0 2 d . . .
C13 C 0.3860(5) 0.0041(10) 0.6058(3) 0.0171(13) Uani 1.0 2 d . . .
C14 C 0.3397(5) -0.0220(10) 0.6474(3) 0.0207(14) Uani 1.0 2 d . . .
C15 C 0.2974(4) 0.1238(10) 0.1431(3) 0.0143(12) Uani 1.0 2 d . . .
C16 C 0.2073(4) 0.1322(10) 0.1006(3) 0.0173(13) Uani 1.0 2 d . . .
C17 C 0.2001(4) 0.1862(9) 0.0469(3) 0.0133(11) Uani 1.0 2 d . . .
C18 C 0.1173(5) 0.1925(10) 0.0064(3) 0.0201(13) Uani 1.0 2 d . . .
C19 C 0.1298(4) 0.0795(10) 0.1133(3) 0.0167(12) Uani 1.0 2 d . . .
C20 C 0.0471(4) 0.0830(10) 0.0726(3) 0.0178(13) Uani 1.0 2 d . . .
C21 C 0.0396(4) 0.1421(10) 0.0189(3) 0.0147(12) Uani 1.0 2 d . . .
C22 C -0.0496(4) 0.1388(10) -0.0244(3) 0.0165(12) Uani 1.0 2 d . . .
C23 C -0.0558(4) 0.0759(10) -0.0780(3) 0.0162(12) Uani 1.0 2 d . . .
C24 C -0.1389(4) 0.0657(9) -0.1180(3) 0.0149(12) Uani 1.0 2 d . . .
C25 C -0.1287(4) 0.1920(10) -0.0129(3) 0.0167(12) Uani 1.0 2 d . . .
C26 C -0.2113(4) 0.1806(10) -0.0534(3) 0.0167(12) Uani 1.0 2 d . . .
C27 C -0.2176(4) 0.1160(10) -0.1058(3) 0.0170(13) Uani 1.0 2 d . . .
C28 C -0.3064(4) 0.0944(10) -0.1483(3) 0.0189(13) Uani 1.0 2 d . . .
C29 C 0.1571(5) 0.2563(11) 0.3575(3) 0.0221(15) Uani 1.0 2 d . . .
C30 C 0.1100(5) 0.2624(10) 0.3995(3) 0.0180(13) Uani 1.0 2 d . . .
C31 C 0.1568(4) 0.3244(11) 0.4527(3) 0.0196(13) Uani 1.0 2 d . . .
C32 C 0.1142(4) 0.3291(10) 0.4929(3) 0.0177(12) Uani 1.0 2 d . . .
C33 C 0.0191(5) 0.2115(10) 0.3878(3) 0.0203(14) Uani 1.0 2 d . . .
C34 C -0.0229(5) 0.2173(10) 0.4272(3) 0.0177(13) Uani 1.0 2 d . . .
C35 C 0.0236(4) 0.2746(10) 0.4818(3) 0.0177(13) Uani 1.0 2 d . . .
C36 C -0.0223(4) 0.2762(9) 0.5244(3) 0.0146(12) Uani 1.0 2 d . . .
C37 C 0.0253(5) 0.2158(10) 0.5781(3) 0.0177(13) Uani 1.0 2 d . . .
C38 C -0.0174(4) 0.2052(10) 0.6187(3) 0.0177(13) Uani 1.0 2 d . . .
C39 C -0.1126(4) 0.3255(9) 0.5134(3) 0.0167(12) Uani 1.0 2 d . . .
C40 C -0.1555(4) 0.3151(9) 0.5537(3) 0.0164(12) Uani 1.0 2 d . . .
C41 C -0.1084(4) 0.2568(9) 0.6071(3) 0.0130(12) Uani 1.0 2 d . . .
C42 C -0.1552(5) 0.2394(10) 0.6486(3) 0.0206(14) Uani 1.0 2 d . . .
C43 C 0.8055(5) 0.3440(11) 0.1464(3) 0.0220(14) Uani 1.0 2 d . . .
C44 C 0.7175(4) 0.3715(10) 0.1042(3) 0.0180(13) Uani 1.0 2 d . . .
C45 C 0.7109(5) 0.4337(10) 0.0515(3) 0.0195(13) Uani 1.0 2 d . . .
C46 C 0.6286(5) 0.4470(10) 0.0110(3) 0.0218(14) Uani 1.0 2 d . . .
C47 C 0.6380(4) 0.3190(10) 0.1162(3) 0.0167(12) Uani 1.0 2 d . . .
C48 C 0.5549(4) 0.3324(10) 0.0754(3) 0.0161(12) Uani 1.0 2 d . . .
C49 C 0.5493(4) 0.3931(9) 0.0221(3) 0.0144(12) Uani 1.0 2 d . . .
C50 C 0.4605(4) 0.3932(10) -0.0210(3) 0.0177(13) Uani 1.0 2 d . . .
C51 C 0.4535(5) 0.3356(10) -0.0753(3) 0.0188(13) Uani 1.0 2 d . . .
C52 C 0.3711(4) 0.3297(10) -0.1156(3) 0.0197(13) Uani 1.0 2 d . . .
C53 C 0.3826(5) 0.4403(10) -0.0090(3) 0.0196(13) Uani 1.0 2 d . . .
C54 C 0.2998(4) 0.4355(10) -0.0488(3) 0.0166(12) Uani 1.0 2 d . . .
C55 C 0.2928(4) 0.3788(9) -0.1022(3) 0.0168(13) Uani 1.0 2 d . . .
C56 C 0.2030(5) 0.3685(10) -0.1446(3) 0.0180(13) Uani 1.0 2 d . . .
H3 H 0.7133 0.1038 0.4610 0.0227 Uiso 1.0 2 calc R . .
H4 H 0.6407 0.1194 0.5280 0.0207 Uiso 1.0 2 calc R . .
H5 H 0.4813 -0.0728 0.3492 0.0247 Uiso 1.0 2 calc R . .
H6 H 0.4080 -0.0568 0.4167 0.0196 Uiso 1.0 2 calc R . .
H9 H 0.5801 -0.0695 0.5850 0.0199 Uiso 1.0 2 calc R . .
H10 H 0.5111 -0.0876 0.6524 0.0224 Uiso 1.0 2 calc R . .
H11 H 0.3490 0.1237 0.4764 0.0205 Uiso 1.0 2 calc R . .
H12 H 0.2774 0.1034 0.5444 0.0195 Uiso 1.0 2 calc R . .
H17 H 0.2532 0.2193 0.0378 0.0160 Uiso 1.0 2 calc R . .
H18 H 0.1137 0.2313 -0.0298 0.0241 Uiso 1.0 2 calc R . .
H19 H 0.1336 0.0414 0.1496 0.0201 Uiso 1.0 2 calc R . .
H20 H -0.0056 0.0445 0.0812 0.0214 Uiso 1.0 2 calc R . .
H23 H -0.0027 0.0405 -0.0866 0.0194 Uiso 1.0 2 calc R . .
H24 H -0.1425 0.0241 -0.1540 0.0179 Uiso 1.0 2 calc R . .
H25 H -0.1257 0.2361 0.0228 0.0200 Uiso 1.0 2 calc R . .
H26 H -0.2645 0.2175 -0.0452 0.0200 Uiso 1.0 2 calc R . .
H31 H 0.2180 0.3632 0.4612 0.0235 Uiso 1.0 2 calc R . .
H32 H 0.1469 0.3702 0.5289 0.0213 Uiso 1.0 2 calc R . .
H33 H -0.0138 0.1723 0.3517 0.0244 Uiso 1.0 2 calc R . .
H34 H -0.0847 0.1823 0.4181 0.0212 Uiso 1.0 2 calc R . .
H37 H 0.0872 0.1819 0.5866 0.0212 Uiso 1.0 2 calc R . .
H38 H 0.0154 0.1628 0.6545 0.0212 Uiso 1.0 2 calc R . .
H39 H -0.1456 0.3671 0.4776 0.0200 Uiso 1.0 2 calc R . .
H40 H -0.2175 0.3479 0.5450 0.0197 Uiso 1.0 2 calc R . .
H45 H 0.7643 0.4678 0.0430 0.0234 Uiso 1.0 2 calc R . .
H46 H 0.6258 0.4929 -0.0245 0.0261 Uiso 1.0 2 calc R . .
H47 H 0.6411 0.2746 0.1519 0.0201 Uiso 1.0 2 calc R . .
H48 H 0.5012 0.3001 0.0838 0.0194 Uiso 1.0 2 calc R . .
H51 H 0.5065 0.3005 -0.0841 0.0225 Uiso 1.0 2 calc R . .
H52 H 0.3674 0.2927 -0.1520 0.0236 Uiso 1.0 2 calc R . .
H53 H 0.3861 0.4768 0.0274 0.0235 Uiso 1.0 2 calc R . .
H54 H 0.2471 0.4712 -0.0398 0.0199 Uiso 1.0 2 calc R . .
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
(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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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
S2 S1 N1 94.46(19) yes . . .
S1 S2 N2 94.72(19) yes . . .
S4 S3 N3 93.99(18) yes . . .
S3 S4 N4 94.6(2) yes . . .
S6 S5 N5 94.6(3) yes . . .
S5 S6 N6 94.3(3) yes . . .
S8 S7 N7 94.4(3) yes . . .
S7 S8 N8 94.5(3) yes . . .
S10 S9 N9 95.1(2) yes . . .
S9 S10 N10 94.3(2) yes . . .
S12 S11 N11 93.78(19) yes . . .
S11 S12 N12 95.1(2) yes . . .
S14 S13 N13 95.0(3) yes . . .
S13 S14 N14 94.0(3) yes . . .
S16 S15 N15 94.8(3) yes . . .
S15 S16 N16 94.5(3) yes . . .
S1 N1 C1 113.9(5) yes . . .
S2 N2 C1 113.8(5) yes . . .
S3 N3 C14 115.1(5) yes . . .
S4 N4 C14 115.3(5) yes . . .
S5 N5 C15 114.3(4) yes . . .
S6 N6 C15 114.7(5) yes . . .
S7 N7 C28 114.6(5) yes . . .
S8 N8 C28 114.7(5) yes . . .
S9 N9 C29 113.8(5) yes . . .
S10 N10 C29 114.5(5) yes . . .
S11 N11 C42 114.9(5) yes . . .
S12 N12 C42 114.6(5) yes . . .
S13 N13 C43 114.8(5) yes . . .
S14 N14 C43 114.9(5) yes . . .
S15 N15 C56 113.7(5) yes . . .
S16 N16 C56 114.4(5) yes . . .
N1 C1 N2 123.1(7) yes . . .
N1 C1 C2 118.3(5) yes . . .
N2 C1 C2 118.5(6) yes . . .
C1 C2 C3 119.2(6) yes . . .
C1 C2 C5 121.7(6) yes . . .
C3 C2 C5 119.1(7) yes . . .
C2 C3 C4 120.8(6) yes . . .
C3 C4 C7 120.5(6) yes . . .
C2 C5 C6 120.1(6) yes . . .
C5 C6 C7 121.3(6) yes . . .
C4 C7 C6 118.2(7) yes . . .
C4 C7 C8 120.1(5) yes . . .
C6 C7 C8 121.7(6) yes . . .
C7 C8 C9 120.5(6) yes . . .
C7 C8 C11 121.5(5) yes . . .
C9 C8 C11 117.9(7) yes . . .
C8 C9 C10 121.8(6) yes . . .
C9 C10 C13 120.8(6) yes . . .
C8 C11 C12 120.8(6) yes . . .
C11 C12 C13 120.8(6) yes . . .
C10 C13 C12 117.9(7) yes . . .
C10 C13 C14 121.0(6) yes . . .
C12 C13 C14 121.0(6) yes . . .
N3 C14 N4 121.0(7) yes . . .
N3 C14 C13 119.9(6) yes . . .
N4 C14 C13 119.1(6) yes . . .
N5 C15 N6 122.2(5) yes . . .
N5 C15 C16 118.4(5) yes . . .
N6 C15 C16 119.4(6) yes . . .
C15 C16 C17 120.2(6) yes . . .
C15 C16 C19 120.6(6) yes . . .
C17 C16 C19 119.1(5) yes . . .
C16 C17 C18 121.3(6) yes . . .
C17 C18 C21 120.0(6) yes . . .
C16 C19 C20 119.6(6) yes . . .
C19 C20 C21 121.3(6) yes . . .
C18 C21 C20 118.7(5) yes . . .
C18 C21 C22 121.0(6) yes . . .
C20 C21 C22 120.1(6) yes . . .
C21 C22 C23 119.8(6) yes . . .
C21 C22 C25 121.4(6) yes . . .
C23 C22 C25 118.8(5) yes . . .
C22 C23 C24 120.3(6) yes . . .
C23 C24 C27 120.4(6) yes . . .
C22 C25 C26 120.2(6) yes . . .
C25 C26 C27 121.1(7) yes . . .
C24 C27 C26 119.2(5) yes . . .
C24 C27 C28 119.7(6) yes . . .
C26 C27 C28 121.1(6) yes . . .
N7 C28 N8 121.7(6) yes . . .
N7 C28 C27 120.4(6) yes . . .
N8 C28 C27 117.9(6) yes . . .
N9 C29 N10 122.3(7) yes . . .
N9 C29 C30 118.0(6) yes . . .
N10 C29 C30 119.8(6) yes . . .
C29 C30 C31 119.2(6) yes . . .
C29 C30 C33 122.1(6) yes . . .
C31 C30 C33 118.6(7) yes . . .
C30 C31 C32 120.1(6) yes . . .
C31 C32 C35 121.4(6) yes . . .
C30 C33 C34 121.2(6) yes . . .
C33 C34 C35 121.2(6) yes . . .
C32 C35 C34 117.3(7) yes . . .
C32 C35 C36 122.0(6) yes . . .
C34 C35 C36 120.6(6) yes . . .
C35 C36 C37 119.0(6) yes . . .
C35 C36 C39 122.7(5) yes . . .
C37 C36 C39 118.2(7) yes . . .
C36 C37 C38 120.7(6) yes . . .
C37 C38 C41 120.5(6) yes . . .
C36 C39 C40 121.4(6) yes . . .
C39 C40 C41 120.6(6) yes . . .
C38 C41 C40 118.6(6) yes . . .
C38 C41 C42 121.2(5) yes . . .
C40 C41 C42 120.1(6) yes . . .
N11 C42 N12 121.6(7) yes . . .
N11 C42 C41 119.1(6) yes . . .
N12 C42 C41 119.3(5) yes . . .
N13 C43 N14 121.2(6) yes . . .
N13 C43 C44 118.5(6) yes . . .
N14 C43 C44 120.3(7) yes . . .
C43 C44 C45 121.8(7) yes . . .
C43 C44 C47 119.1(6) yes . . .
C45 C44 C47 118.8(5) yes . . .
C44 C45 C46 121.6(7) yes . . .
C45 C46 C49 120.2(7) yes . . .
C44 C47 C48 119.6(6) yes . . .
C47 C48 C49 121.0(7) yes . . .
C46 C49 C48 118.7(5) yes . . .
C46 C49 C50 122.0(6) yes . . .
C48 C49 C50 119.2(6) yes . . .
C49 C50 C51 120.2(6) yes . . .
C49 C50 C53 121.3(6) yes . . .
C51 C50 C53 118.4(5) yes . . .
C50 C51 C52 121.1(7) yes . . .
C51 C52 C55 119.3(6) yes . . .
C50 C53 C54 121.3(6) yes . . .
C53 C54 C55 120.4(7) yes . . .
C52 C55 C54 119.5(5) yes . . .
C52 C55 C56 120.2(6) yes . . .
C54 C55 C56 120.2(6) yes . . .
N15 C56 N16 122.4(6) yes . . .
N15 C56 C55 119.1(7) yes . . .
N16 C56 C55 118.4(6) yes . . .
C2 C3 H3 119.601 no . . .
C4 C3 H3 119.601 no . . .
C3 C4 H4 119.746 no . . .
C7 C4 H4 119.774 no . . .
C2 C5 H5 119.973 no . . .
C6 C5 H5 119.955 no . . .
C5 C6 H6 119.330 no . . .
C7 C6 H6 119.341 no . . .
C8 C9 H9 119.110 no . . .
C10 C9 H9 119.116 no . . .
C9 C10 H10 119.611 no . . .
C13 C10 H10 119.599 no . . .
C8 C11 H11 119.593 no . . .
C12 C11 H11 119.594 no . . .
C11 C12 H12 119.596 no . . .
C13 C12 H12 119.603 no . . .
C16 C17 H17 119.350 no . . .
C18 C17 H17 119.345 no . . .
C17 C18 H18 120.029 no . . .
C21 C18 H18 120.019 no . . .
C16 C19 H19 120.203 no . . .
C20 C19 H19 120.204 no . . .
C19 C20 H20 119.354 no . . .
C21 C20 H20 119.376 no . . .
C22 C23 H23 119.846 no . . .
C24 C23 H23 119.859 no . . .
C23 C24 H24 119.783 no . . .
C27 C24 H24 119.790 no . . .
C22 C25 H25 119.920 no . . .
C26 C25 H25 119.922 no . . .
C25 C26 H26 119.444 no . . .
C27 C26 H26 119.455 no . . .
C30 C31 H31 119.946 no . . .
C32 C31 H31 119.941 no . . .
C31 C32 H32 119.284 no . . .
C35 C32 H32 119.292 no . . .
C30 C33 H33 119.393 no . . .
C34 C33 H33 119.412 no . . .
C33 C34 H34 119.388 no . . .
C35 C34 H34 119.367 no . . .
C36 C37 H37 119.657 no . . .
C38 C37 H37 119.655 no . . .
C37 C38 H38 119.756 no . . .
C41 C38 H38 119.769 no . . .
C36 C39 H39 119.300 no . . .
C40 C39 H39 119.306 no . . .
C39 C40 H40 119.697 no . . .
C41 C40 H40 119.677 no . . .
C44 C45 H45 119.200 no . . .
C46 C45 H45 119.203 no . . .
C45 C46 H46 119.899 no . . .
C49 C46 H46 119.886 no . . .
C44 C47 H47 120.191 no . . .
C48 C47 H47 120.196 no . . .
C47 C48 H48 119.515 no . . .
C49 C48 H48 119.496 no . . .
C50 C51 H51 119.486 no . . .
C52 C51 H51 119.459 no . . .
C51 C52 H52 120.365 no . . .
C55 C52 H52 120.353 no . . .
C50 C53 H53 119.377 no . . .
C54 C53 H53 119.371 no . . .
C53 C54 H54 119.789 no . . .
C55 C54 H54 119.798 no . . .
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 S2 2.085(2) yes . .
S1 N1 1.646(7) yes . .
S2 N2 1.642(7) yes . .
S3 S4 2.088(2) yes . .
S3 N3 1.631(7) yes . .
S4 N4 1.612(7) yes . .
S5 S6 2.083(3) yes . .
S5 N5 1.636(5) yes . .
S6 N6 1.632(5) yes . .
S7 S8 2.091(3) yes . .
S7 N7 1.623(5) yes . .
S8 N8 1.616(5) yes . .
S9 S10 2.082(3) yes . .
S9 N9 1.630(7) yes . .
S10 N10 1.630(7) yes . .
S11 S12 2.080(3) yes . .
S11 N11 1.650(7) yes . .
S12 N12 1.627(7) yes . .
S13 S14 2.082(3) yes . .
S13 N13 1.617(6) yes . .
S14 N14 1.642(5) yes . .
S15 S16 2.078(3) yes . .
S15 N15 1.635(6) yes . .
S16 N16 1.635(5) yes . .
N1 C1 1.334(8) yes . .
N2 C1 1.337(8) yes . .
N3 C14 1.336(8) yes . .
N4 C14 1.343(9) yes . .
N5 C15 1.331(9) yes . .
N6 C15 1.337(8) yes . .
N7 C28 1.339(9) yes . .
N8 C28 1.343(10) yes . .
N9 C29 1.342(9) yes . .
N10 C29 1.341(8) yes . .
N11 C42 1.332(8) yes . .
N12 C42 1.343(9) yes . .
N13 C43 1.351(10) yes . .
N14 C43 1.336(9) yes . .
N15 C56 1.347(9) yes . .
N16 C56 1.328(10) yes . .
C1 C2 1.477(10) yes . .
C2 C3 1.402(8) yes . .
C2 C5 1.389(9) yes . .
C3 C4 1.376(11) yes . .
C4 C7 1.417(9) yes . .
C5 C6 1.397(11) yes . .
C6 C7 1.385(8) yes . .
C7 C8 1.476(10) yes . .
C8 C9 1.411(8) yes . .
C8 C11 1.389(9) yes . .
C9 C10 1.357(11) yes . .
C10 C13 1.410(10) yes . .
C11 C12 1.392(10) yes . .
C12 C13 1.403(8) yes . .
C13 C14 1.463(11) yes . .
C15 C16 1.488(7) yes . .
C16 C17 1.393(9) yes . .
C16 C19 1.390(10) yes . .
C17 C18 1.384(8) yes . .
C18 C21 1.386(10) yes . .
C19 C20 1.385(8) yes . .
C20 C21 1.403(9) yes . .
C21 C22 1.485(7) yes . .
C22 C23 1.413(9) yes . .
C22 C25 1.399(10) yes . .
C23 C24 1.383(8) yes . .
C24 C27 1.397(10) yes . .
C25 C26 1.384(8) yes . .
C26 C27 1.387(9) yes . .
C27 C28 1.481(8) yes . .
C29 C30 1.469(11) yes . .
C30 C31 1.403(8) yes . .
C30 C33 1.400(10) yes . .
C31 C32 1.379(10) yes . .
C32 C35 1.403(9) yes . .
C33 C34 1.353(11) yes . .
C34 C35 1.419(8) yes . .
C35 C36 1.471(10) yes . .
C36 C37 1.411(8) yes . .
C36 C39 1.390(9) yes . .
C37 C38 1.390(10) yes . .
C38 C41 1.403(9) yes . .
C39 C40 1.385(10) yes . .
C40 C41 1.398(8) yes . .
C41 C42 1.461(10) yes . .
C43 C44 1.473(8) yes . .
C44 C45 1.389(9) yes . .
C44 C47 1.410(10) yes . .
C45 C46 1.381(9) yes . .
C46 C49 1.398(10) yes . .
C47 C48 1.393(8) yes . .
C48 C49 1.403(9) yes . .
C49 C50 1.480(8) yes . .
C50 C51 1.415(10) yes . .
C50 C53 1.376(10) yes . .
C51 C52 1.377(8) yes . .
C52 C55 1.404(10) yes . .
C53 C54 1.375(8) yes . .
C54 C55 1.392(10) yes . .
C55 C56 1.485(8) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 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 . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C51 H51 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 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 C3 2.821(10) no . .
N2 C5 2.869(10) no . .
N3 C10 2.888(10) no . .
N4 C12 2.857(10) no . .
N5 C17 2.841(7) no . .
N6 C19 2.883(7) no . .
N7 C24 2.876(7) no . .
N8 C26 2.849(8) no . .
N9 C31 2.805(10) no . .
N10 C33 2.898(10) no . .
N11 C38 2.856(10) no . .
N12 C40 2.838(10) no . .
N13 C45 2.872(8) no . .
N14 C47 2.873(8) no . .
N15 C52 2.878(8) no . .
N16 C54 2.842(8) no . .
C2 C7 2.813(10) no . .
C3 C6 2.771(9) no . .
C4 C5 2.782(9) no . .
C4 C9 3.017(10) no . .
C6 C11 3.018(10) no . .
C8 C13 2.822(10) no . .
C9 C12 2.762(9) no . .
C10 C11 2.776(8) no . .
C16 C21 2.800(7) no . .
C17 C20 2.752(10) no . .
C18 C19 2.789(9) no . .
C18 C23 3.006(8) no . .
C20 C25 3.032(8) no . .
C22 C27 2.803(8) no . .
C23 C26 2.775(10) no . .
C24 C25 2.785(9) no . .
C30 C35 2.814(11) no . .
C31 C34 2.775(9) no . .
C32 C33 2.767(8) no . .
C32 C37 3.016(10) no . .
C34 C39 3.038(10) no . .
C36 C41 2.821(10) no . .
C37 C40 2.778(9) no . .
C38 C39 2.776(8) no . .
C44 C49 2.813(8) no . .
C45 C48 2.768(10) no . .
C46 C47 2.793(10) no . .
C46 C51 3.037(9) no . .
C48 C53 2.981(8) no . .
C50 C55 2.794(8) no . .
C51 C54 2.764(10) no . .
C52 C53 2.781(10) no . .
S1 S4 3.175(3) no . 2_656
S1 S15 3.336(3) no . 2_645
S1 N15 3.379(7) no . 2_645
S2 S3 3.142(3) no . 2_656
S2 S5 3.307(3) no . .
S2 N15 3.145(7) no . 2_645
S3 S2 3.142(3) no . 2_646
S3 S8 3.235(3) no . 1_656
S3 N2 3.542(7) no . 2_646
S3 N14 3.043(7) no . 2_646
S3 C47 3.569(7) no . 2_646
S4 S1 3.175(3) no . 2_646
S4 S14 3.231(3) no . 2_646
S4 N1 3.579(7) no . 2_646
S4 N14 3.238(7) no . 2_646
S5 S2 3.307(3) no . .
S5 S8 3.174(3) no . 2_555
S5 N2 3.380(5) no . .
S6 S7 3.139(3) no . 2_555
S6 S9 3.339(3) no . .
S6 N2 3.122(6) no . .
S7 S6 3.139(3) no . 2_545
S7 S12 3.275(3) no . 1_554
S7 N3 3.056(6) no . 1_454
S7 N6 3.542(6) no . 2_545
S7 C10 3.531(6) no . 1_454
S8 S3 3.235(3) no . 1_454
S8 S5 3.174(3) no . 2_545
S8 N3 3.218(5) no . 1_454
S8 N5 3.599(7) no . 2_545
S9 S6 3.339(3) no . .
S9 S12 3.232(4) no . 2_556
S9 N6 3.448(6) no . .
S9 C9 3.564(6) no . 2_656
S10 S11 3.236(4) no . 2_556
S10 S13 3.180(3) no . 1_455
S10 N6 3.125(7) no . .
S11 S10 3.236(4) no . 2_546
S11 S16 3.365(3) no . 1_556
S11 N7 3.084(7) no . 1_556
S11 C24 3.520(7) no . 1_556
S12 S7 3.275(3) no . 1_556
S12 S9 3.232(4) no . 2_546
S12 N7 3.213(7) no . 1_556
S13 S10 3.180(3) no . 1_655
S13 S16 3.228(4) no . 2_645
S13 N10 3.267(6) no . 1_655
S14 S4 3.231(3) no . 2_656
S14 S15 3.241(4) no . 2_645
S14 N10 3.008(6) no . 1_655
S14 N15 3.574(7) no . 2_645
S15 S1 3.336(3) no . 2_655
S15 S14 3.241(4) no . 2_655
S15 N11 3.182(6) no . 1_554
S16 S11 3.365(3) no . 1_554
S16 S13 3.228(4) no . 2_655
S16 N11 3.333(5) no . 1_554
N1 S4 3.579(7) no . 2_656
N1 N4 3.302(9) no . 2_656
N1 C14 3.568(10) no . 2_656
N2 S3 3.542(7) no . 2_656
N2 S5 3.380(5) no . .
N2 S6 3.122(6) no . .
N2 N3 3.268(9) no . 2_656
N3 S7 3.056(6) no . 1_656
N3 S8 3.218(5) no . 1_656
N3 N2 3.268(9) no . 2_646
N3 C1 3.512(9) no . 2_646
N4 N1 3.302(9) no . 2_646
N4 C1 3.587(9) no . 2_646
N5 S8 3.599(7) no . 2_555
N5 N8 3.314(10) no . 2_555
N5 C28 3.590(10) no . 2_555
N6 S7 3.542(6) no . 2_555
N6 S9 3.448(6) no . .
N6 S10 3.125(7) no . .
N6 N7 3.250(9) no . 2_555
N6 C28 3.585(10) no . 2_555
N7 S11 3.084(7) no . 1_554
N7 S12 3.213(7) no . 1_554
N7 N6 3.250(9) no . 2_545
N7 C15 3.541(9) no . 2_545
N8 N5 3.314(10) no . 2_545
N8 C15 3.594(9) no . 2_545
N9 N12 3.371(10) no . 2_556
N10 S13 3.267(6) no . 1_455
N10 S14 3.008(6) no . 1_455
N10 N11 3.396(10) no . 2_556
N11 S15 3.182(6) no . 1_556
N11 S16 3.333(5) no . 1_556
N11 N10 3.396(10) no . 2_546
N12 N9 3.371(10) no . 2_546
N13 N16 3.346(10) no . 2_645
N14 S3 3.043(7) no . 2_656
N14 S4 3.238(7) no . 2_656
N14 N15 3.310(10) no . 2_645
N14 C56 3.567(10) no . 2_645
N15 S1 3.379(7) no . 2_655
N15 S2 3.145(7) no . 2_655
N15 S14 3.574(7) no . 2_655
N15 N14 3.310(10) no . 2_655
N16 N13 3.346(10) no . 2_655
C1 N3 3.512(9) no . 2_656
C1 N4 3.587(9) no . 2_656
C1 C14 3.333(10) no . 2_656
C2 C10 3.347(10) no . 2_656
C2 C12 3.444(9) no . 2_646
C2 C13 3.480(9) no . 2_656
C3 C10 3.517(9) no . 2_656
C3 C12 3.590(10) no . 2_646
C3 C12 3.542(10) no . 2_656
C3 C13 3.387(10) no . 2_656
C4 C8 3.417(10) no . 2_656
C4 C9 3.525(9) no . 2_656
C4 C11 3.559(10) no . 2_646
C4 C11 3.572(10) no . 2_656
C5 C10 3.477(10) no . 2_656
C6 C8 3.440(9) no . 2_646
C6 C9 3.504(9) no . 2_656
C7 C8 3.555(10) no . 2_646
C7 C8 3.577(10) no . 2_656
C7 C9 3.407(9) no . 2_656
C7 C11 3.536(10) no . 2_646
C8 C4 3.417(10) no . 2_646
C8 C6 3.440(9) no . 2_656
C8 C7 3.577(10) no . 2_646
C8 C7 3.555(10) no . 2_656
C9 S9 3.564(6) no . 2_646
C9 C4 3.525(9) no . 2_646
C9 C6 3.504(9) no . 2_646
C9 C7 3.407(9) no . 2_646
C10 S7 3.531(6) no . 1_656
C10 C2 3.347(10) no . 2_646
C10 C3 3.517(9) no . 2_646
C10 C5 3.477(10) no . 2_646
C11 C4 3.572(10) no . 2_646
C11 C4 3.559(10) no . 2_656
C11 C7 3.536(10) no . 2_656
C12 C2 3.444(9) no . 2_656
C12 C3 3.542(10) no . 2_646
C12 C3 3.590(10) no . 2_656
C13 C2 3.480(9) no . 2_646
C13 C3 3.387(10) no . 2_646
C14 N1 3.568(10) no . 2_646
C14 C1 3.333(10) no . 2_646
C15 N7 3.541(9) no . 2_555
C15 N8 3.594(9) no . 2_555
C15 C28 3.354(10) no . 2_555
C16 C24 3.338(10) no . 2_555
C16 C26 3.439(10) no . 2_545
C16 C27 3.449(10) no . 2_555
C17 C24 3.541(9) no . 2_555
C17 C26 3.525(9) no . 2_555
C17 C27 3.384(9) no . 2_555
C18 C22 3.421(10) no . 2_555
C18 C23 3.571(10) no . 2_555
C18 C25 3.568(10) no . 2_545
C18 C25 3.562(10) no . 2_555
C19 C24 3.464(10) no . 2_555
C19 C27 3.597(10) no . 2_545
C20 C22 3.397(10) no . 2_545
C20 C23 3.513(10) no . 2_555
C20 C25 3.583(10) no . 2_545
C21 C22 3.588(10) no . 2_545
C21 C22 3.540(10) no . 2_555
C21 C23 3.412(10) no . 2_555
C21 C25 3.513(10) no . 2_545
C22 C18 3.421(10) no . 2_545
C22 C20 3.397(10) no . 2_555
C22 C21 3.540(10) no . 2_545
C22 C21 3.588(10) no . 2_555
C23 C18 3.571(10) no . 2_545
C23 C20 3.513(10) no . 2_545
C23 C21 3.412(10) no . 2_545
C24 S11 3.520(7) no . 1_554
C24 C16 3.338(10) no . 2_545
C24 C17 3.541(9) no . 2_545
C24 C19 3.464(10) no . 2_545
C25 C18 3.562(10) no . 2_545
C25 C18 3.568(10) no . 2_555
C25 C20 3.583(10) no . 2_555
C25 C21 3.513(10) no . 2_555
C26 C16 3.439(10) no . 2_555
C26 C17 3.525(9) no . 2_545
C27 C16 3.449(10) no . 2_545
C27 C17 3.384(9) no . 2_545
C27 C19 3.597(10) no . 2_555
C28 N5 3.590(10) no . 2_545
C28 N6 3.585(10) no . 2_545
C28 C15 3.354(10) no . 2_545
C29 C42 3.443(11) no . 2_556
C30 C38 3.438(10) no . 2_556
C30 C40 3.399(10) no . 2_546
C30 C41 3.523(9) no . 2_556
C31 C40 3.497(10) no . 2_556
C31 C41 3.416(10) no . 2_556
C32 C36 3.461(9) no . 2_556
C32 C39 3.589(10) no . 2_546
C32 C39 3.537(10) no . 2_556
C33 C38 3.518(10) no . 2_556
C33 C40 3.572(9) no . 2_546
C33 C41 3.509(10) no . 2_546
C34 C36 3.368(9) no . 2_546
C34 C37 3.573(10) no . 2_546
C34 C37 3.551(10) no . 2_556
C34 C39 3.545(9) no . 2_546
C35 C36 3.551(10) no . 2_546
C35 C36 3.574(10) no . 2_556
C35 C37 3.473(10) no . 2_556
C35 C39 3.471(10) no . 2_546
C36 C32 3.461(9) no . 2_546
C36 C34 3.368(9) no . 2_556
C36 C35 3.574(10) no . 2_546
C36 C35 3.551(10) no . 2_556
C37 C34 3.551(10) no . 2_546
C37 C34 3.573(10) no . 2_556
C37 C35 3.473(10) no . 2_546
C38 C30 3.438(10) no . 2_546
C38 C33 3.518(10) no . 2_546
C39 C32 3.537(10) no . 2_546
C39 C32 3.589(10) no . 2_556
C39 C34 3.545(9) no . 2_556
C39 C35 3.471(10) no . 2_556
C40 C30 3.399(10) no . 2_556
C40 C31 3.497(10) no . 2_546
C40 C33 3.572(9) no . 2_556
C41 C30 3.523(9) no . 2_546
C41 C31 3.416(10) no . 2_546
C41 C33 3.509(10) no . 2_556
C42 C29 3.443(11) no . 2_546
C43 C56 3.388(11) no . 2_645
C44 C52 3.586(10) no . 2_655
C44 C54 3.387(10) no . 2_645
C44 C55 3.511(10) no . 2_645
C45 C54 3.550(10) no . 2_645
C45 C54 3.576(10) no . 2_655
C45 C55 3.430(10) no . 2_655
C46 C50 3.505(10) no . 2_655
C46 C53 3.516(10) no . 2_655
C47 S3 3.569(7) no . 2_656
C47 C52 3.486(10) no . 2_645
C47 C54 3.513(10) no . 2_645
C47 C55 3.366(10) no . 2_645
C48 C50 3.400(10) no . 2_645
C48 C51 3.539(10) no . 2_645
C48 C51 3.585(10) no . 2_655
C48 C53 3.549(10) no . 2_645
C49 C50 3.562(9) no . 2_645
C49 C50 3.563(9) no . 2_655
C49 C51 3.436(10) no . 2_655
C49 C53 3.440(10) no . 2_645
C50 C46 3.505(10) no . 2_645
C50 C48 3.400(10) no . 2_655
C50 C49 3.563(9) no . 2_645
C50 C49 3.562(9) no . 2_655
C51 C48 3.585(10) no . 2_645
C51 C48 3.539(10) no . 2_655
C51 C49 3.436(10) no . 2_645
C52 C44 3.586(10) no . 2_645
C52 C47 3.486(10) no . 2_655
C53 C46 3.516(10) no . 2_645
C53 C48 3.549(10) no . 2_655
C53 C49 3.440(10) no . 2_655
C54 C44 3.387(10) no . 2_655
C54 C45 3.576(10) no . 2_645
C54 C45 3.550(10) no . 2_655
C54 C47 3.513(10) no . 2_655
C55 C44 3.511(10) no . 2_655
C55 C45 3.430(10) no . 2_645
C55 C47 3.366(10) no . 2_655
C56 N14 3.567(10) no . 2_655
C56 C43 3.388(11) no . 2_655
N1 H3 2.5058 no . .
N2 H5 2.5836 no . .
N3 H10 2.5977 no . .
N4 H12 2.5690 no . .
N5 H17 2.5295 no . .
N6 H19 2.5933 no . .
N7 H24 2.5664 no . .
N8 H26 2.5531 no . .
N9 H31 2.4930 no . .
N10 H33 2.6065 no . .
N11 H38 2.5622 no . .
N12 H40 2.5330 no . .
N13 H45 2.5809 no . .
N14 H47 2.5772 no . .
N15 H52 2.5857 no . .
N16 H54 2.5460 no . .
C1 H3 2.6332 no . .
C1 H5 2.6762 no . .
C2 H4 3.2711 no . .
C2 H6 3.2661 no . .
C3 H5 3.2671 no . .
C4 H6 3.2661 no . .
C4 H9 2.7525 no . .
C5 H3 3.2632 no . .
C6 H4 3.2639 no . .
C6 H11 2.7933 no . .
C7 H3 3.2816 no . .
C7 H5 3.2773 no . .
C7 H9 2.6595 no . .
C7 H11 2.6644 no . .
C8 H4 2.6672 no . .
C8 H6 2.6614 no . .
C8 H10 3.2718 no . .
C8 H12 3.2699 no . .
C9 H4 2.7882 no . .
C9 H11 3.2615 no . .
C10 H12 3.2721 no . .
C11 H6 2.7627 no . .
C11 H9 3.2553 no . .
C12 H10 3.2712 no . .
C13 H9 3.2594 no . .
C13 H11 3.2836 no . .
C14 H10 2.6685 no . .
C14 H12 2.6613 no . .
C15 H17 2.6473 no . .
C15 H19 2.6654 no . .
C16 H18 3.2748 no . .
C16 H20 3.2534 no . .
C17 H19 3.2608 no . .
C18 H20 3.2559 no . .
C18 H23 2.7532 no . .
C19 H17 3.2551 no . .
C20 H18 3.2623 no . .
C20 H25 2.8173 no . .
C21 H17 3.2521 no . .
C21 H19 3.2858 no . .
C21 H23 2.6656 no . .
C21 H25 2.6843 no . .
C22 H18 2.6657 no . .
C22 H20 2.6541 no . .
C22 H24 3.2826 no . .
C22 H26 3.2664 no . .
C23 H18 2.7757 no . .
C23 H25 3.2822 no . .
C24 H26 3.2590 no . .
C25 H20 2.7805 no . .
C25 H23 3.2796 no . .
C26 H24 3.2599 no . .
C27 H23 3.2686 no . .
C27 H25 3.2667 no . .
C28 H24 2.6434 no . .
C28 H26 2.6564 no . .
C29 H31 2.6345 no . .
C29 H33 2.6808 no . .
C30 H32 3.2650 no . .
C30 H34 3.2526 no . .
C31 H33 3.2692 no . .
C32 H34 3.2709 no . .
C32 H37 2.7542 no . .
C33 H31 3.2720 no . .
C34 H32 3.2726 no . .
C34 H39 2.8121 no . .
C35 H31 3.2808 no . .
C35 H33 3.2704 no . .
C35 H37 2.6359 no . .
C35 H39 2.6812 no . .
C36 H32 2.6805 no . .
C36 H34 2.6704 no . .
C36 H38 3.2884 no . .
C36 H40 3.2712 no . .
C37 H32 2.7900 no . .
C37 H39 3.2628 no . .
C38 H40 3.2688 no . .
C39 H34 2.7872 no . .
C39 H37 3.2620 no . .
C40 H38 3.2685 no . .
C41 H37 3.2792 no . .
C41 H39 3.2695 no . .
C42 H38 2.6652 no . .
C42 H40 2.6379 no . .
C43 H45 2.6646 no . .
C43 H47 2.6478 no . .
C44 H46 3.2703 no . .
C44 H48 3.2798 no . .
C45 H47 3.2704 no . .
C46 H48 3.2676 no . .
C46 H51 2.7855 no . .
C47 H45 3.2675 no . .
C48 H46 3.2707 no . .
C48 H53 2.7350 no . .
C49 H45 3.2626 no . .
C49 H47 3.2896 no . .
C49 H51 2.6646 no . .
C49 H53 2.6477 no . .
C50 H46 2.6914 no . .
C50 H48 2.6356 no . .
C50 H52 3.2898 no . .
C50 H54 3.2498 no . .
C51 H46 2.8258 no . .
C51 H53 3.2588 no . .
C52 H54 3.2739 no . .
C53 H48 2.7095 no . .
C53 H51 3.2537 no . .
C54 H52 3.2755 no . .
C55 H51 3.2582 no . .
C55 H53 3.2548 no . .
C56 H52 2.6726 no . .
C56 H54 2.6511 no . .
H3 H4 2.3172 no . .
H4 H9 2.3740 no . .
H5 H6 2.3365 no . .
H6 H11 2.3788 no . .
H9 H10 2.2890 no . .
H11 H12 2.3302 no . .
H17 H18 2.3252 no . .
H18 H23 2.3703 no . .
H19 H20 2.3290 no . .
H20 H25 2.4238 no . .
H23 H24 2.3276 no . .
H25 H26 2.3245 no . .
H31 H32 2.3176 no . .
H32 H37 2.3760 no . .
H33 H34 2.2862 no . .
H34 H39 2.4068 no . .
H37 H38 2.3312 no . .
H39 H40 2.3207 no . .
H45 H46 2.3183 no . .
H46 H51 2.4297 no . .
H47 H48 2.3393 no . .
H48 H53 2.2991 no . .
H51 H52 2.3247 no . .
H53 H54 2.3135 no . .
S1 H33 3.1902 no . 1_655
S1 H34 2.9302 no . 1_655
S1 H37 3.3664 no . 2_646
S2 H47 3.3523 no . .
S2 H52 3.0227 no . 2_645
S3 H47 2.8212 no . 2_646
S4 H33 3.4148 no . 2_546
S4 H34 3.2147 no . 2_546
S4 H37 3.0491 no . .
S4 H38 3.2191 no . .
S5 H47 3.1731 no . .
S5 H48 2.8903 no . .
S5 H51 3.3856 no . 2_645
S6 H5 3.0068 no . .
S6 H10 3.4279 no . 2_656
S7 H10 2.7528 no . 1_454
S8 H47 3.5512 no . 2_545
S8 H48 3.2222 no . 2_545
S8 H51 3.0677 no . 1_455
S8 H52 3.2111 no . 1_455
S9 H6 3.3325 no . .
S9 H9 2.8291 no . 2_656
S9 H10 3.1289 no . 2_656
S10 H19 3.0786 no . .
S10 H24 3.3540 no . 2_555
S11 H24 2.7712 no . 1_556
S12 H5 3.2330 no . 2_556
S12 H6 3.1179 no . 2_556
S12 H9 3.3351 no . 1_455
S13 H19 3.3901 no . 1_655
S13 H20 3.2210 no . 1_655
S13 H23 3.0282 no . 2_655
S13 H24 3.2660 no . 2_655
S14 H33 2.8434 no . 1_655
S14 H38 3.5924 no . 2_656
S15 H33 3.5710 no . 2_555
S15 H38 2.9175 no . 1_554
S16 H19 3.2020 no . 2_555
S16 H20 2.9628 no . 2_555
S16 H23 3.4072 no . .
N1 H32 2.7392 no . 2_646
N1 H34 2.8627 no . 1_655
N1 H37 3.4308 no . 2_646
N4 H34 3.2183 no . 2_546
N4 H37 2.8551 no . .
N4 H39 2.8494 no . 2_546
N5 H46 2.7764 no . 2_645
N5 H48 2.8659 no . .
N5 H51 3.3672 no . 2_645
N8 H48 3.2569 no . 2_545
N8 H51 2.8506 no . 1_455
N8 H53 2.7976 no . 2_545
N9 H6 3.3063 no . .
N9 H9 2.8228 no . 2_656
N9 H11 2.7803 no . .
N12 H4 2.8366 no . 1_455
N12 H6 2.8585 no . 2_556
N12 H9 3.3947 no . 1_455
N13 H20 3.1993 no . 1_655
N13 H23 2.8829 no . 2_655
N13 H25 2.7915 no . 1_655
N16 H18 2.7551 no . .
N16 H20 2.8675 no . 2_555
N16 H23 3.4573 no . .
C2 H10 3.3794 no . 2_656
C2 H12 3.5397 no . 2_646
C3 H12 3.5037 no . 2_646
C3 H31 2.9152 no . 2_646
C3 H32 3.3483 no . 2_646
C3 H40 3.2747 no . 1_655
C4 H6 3.5453 no . 2_656
C4 H11 3.3586 no . 2_646
C4 H31 3.0189 no . 2_646
C4 H40 3.2541 no . 1_655
C5 H10 3.3053 no . 2_656
C6 H4 3.4608 no . 2_646
C6 H9 3.3296 no . 2_656
C7 H9 3.4156 no . 2_656
C7 H11 3.5347 no . 2_646
C8 H4 3.4484 no . 2_646
C8 H6 3.5749 no . 2_656
C9 H6 3.5721 no . 2_656
C10 H5 3.4864 no . 2_656
C11 H4 3.4223 no . 2_646
C11 H31 3.1960 no . .
C11 H40 3.0178 no . 2_546
C12 H3 3.3958 no . 2_646
C12 H31 3.2763 no . .
C12 H32 3.5797 no . .
C12 H39 3.2037 no . 2_546
C12 H40 3.0600 no . 2_546
C13 H3 3.4354 no . 2_646
C16 H24 3.3902 no . 2_555
C16 H26 3.5006 no . 2_545
C17 H26 3.4869 no . 2_545
C17 H45 2.9561 no . 2_645
C17 H46 3.2364 no . 2_645
C17 H54 3.2423 no . .
C18 H20 3.4538 no . 2_555
C18 H25 3.3442 no . 2_545
C18 H45 2.9898 no . 2_645
C18 H54 3.2924 no . .
C19 H24 3.3185 no . 2_555
C20 H18 3.4704 no . 2_545
C20 H23 3.3706 no . 2_555
C21 H23 3.4567 no . 2_555
C21 H25 3.4836 no . 2_545
C22 H18 3.4862 no . 2_545
C22 H20 3.4544 no . 2_555
C23 H20 3.4777 no . 2_555
C24 H19 3.4881 no . 2_555
C25 H18 3.4419 no . 2_545
C25 H45 3.1763 no . 1_455
C25 H54 3.0274 no . 2_545
C26 H17 3.3945 no . 2_545
C26 H45 3.3066 no . 1_455
C26 H53 3.3195 no . 2_545
C26 H54 2.9975 no . 2_545
C27 H17 3.4450 no . 2_545
C30 H38 3.4905 no . 2_556
C30 H40 3.4733 no . 2_546
C31 H3 3.1885 no . 2_656
C31 H11 3.1970 no . .
C31 H12 2.9637 no . .
C31 H40 3.5164 no . 2_546
C32 H3 3.2367 no . 2_656
C32 H12 2.9517 no . .
C32 H34 3.5074 no . 2_556
C32 H39 3.3763 no . 2_546
C33 H38 3.3794 no . 2_556
C34 H32 3.5175 no . 2_546
C34 H37 3.4419 no . 2_556
C35 H37 3.5472 no . 2_556
C35 H39 3.4484 no . 2_546
C36 H32 3.5145 no . 2_546
C36 H34 3.4331 no . 2_556
C37 H34 3.4407 no . 2_556
C38 H33 3.4119 no . 2_556
C39 H3 3.0655 no . 1_455
C39 H12 3.2173 no . 2_556
C39 H32 3.4069 no . 2_546
C40 H3 3.0125 no . 1_455
C40 H4 3.3364 no . 1_455
C40 H12 3.3431 no . 2_556
C40 H31 3.3484 no . 2_546
C41 H31 3.4604 no . 2_546
C41 H33 3.4996 no . 2_556
C44 H54 3.4157 no . 2_645
C45 H17 3.2247 no . 2_655
C45 H25 3.1757 no . 1_655
C45 H26 3.0263 no . 1_655
C45 H54 3.3868 no . 2_645
C46 H17 3.1740 no . 2_655
C46 H26 2.9881 no . 1_655
C46 H53 3.4757 no . 2_645
C47 H52 3.5013 no . 2_655
C48 H51 3.4919 no . 2_655
C49 H51 3.5349 no . 2_655
C49 H53 3.4857 no . 2_645
C50 H46 3.4931 no . 2_645
C50 H48 3.4473 no . 2_655
C51 H48 3.4009 no . 2_655
C51 H53 3.5181 no . 2_645
C52 H47 3.2894 no . 2_655
C53 H17 3.0672 no . .
C53 H26 3.2739 no . 2_555
C53 H46 3.3101 no . 2_645
C53 H51 3.5625 no . 2_655
C54 H17 2.9578 no . .
C54 H18 3.4005 no . .
C54 H26 3.2983 no . 2_555
C54 H45 3.4919 no . 2_645
C55 H45 3.5274 no . 2_645
C55 H47 3.3743 no . 2_655
H3 C12 3.3958 no . 2_656
H3 C13 3.4354 no . 2_656
H3 C31 3.1885 no . 2_646
H3 C32 3.2367 no . 2_646
H3 C39 3.0655 no . 1_655
H3 C40 3.0125 no . 1_655
H3 H12 3.5696 no . 2_646
H3 H12 3.5642 no . 2_656
H3 H31 2.5927 no . 2_646
H3 H32 2.6866 no . 2_646
H3 H39 2.8171 no . 1_655
H3 H40 2.7128 no . 1_655
H4 N12 2.8366 no . 1_655
H4 C6 3.4608 no . 2_656
H4 C8 3.4484 no . 2_656
H4 C11 3.4223 no . 2_656
H4 C40 3.3364 no . 1_655
H4 H6 2.9195 no . 2_656
H4 H11 3.5354 no . 2_646
H4 H11 3.5976 no . 2_656
H4 H31 2.8013 no . 2_646
H4 H40 2.6655 no . 1_655
H5 S6 3.0068 no . .
H5 S12 3.2330 no . 2_546
H5 C10 3.4864 no . 2_646
H5 H10 3.4568 no . 2_656
H6 S9 3.3325 no . .
H6 S12 3.1179 no . 2_546
H6 N9 3.3063 no . .
H6 N12 2.8585 no . 2_546
H6 C4 3.5453 no . 2_646
H6 C8 3.5749 no . 2_646
H6 C9 3.5721 no . 2_646
H6 H4 2.9195 no . 2_646
H6 H9 3.4749 no . 2_656
H6 H40 3.4541 no . 2_546
H9 S9 2.8291 no . 2_646
H9 S12 3.3351 no . 1_655
H9 N9 2.8228 no . 2_646
H9 N12 3.3947 no . 1_655
H9 C6 3.3296 no . 2_646
H9 C7 3.4156 no . 2_646
H9 H6 3.4749 no . 2_646
H9 H11 3.0795 no . 2_646
H10 S6 3.4279 no . 2_646
H10 S7 2.7528 no . 1_656
H10 S9 3.1289 no . 2_646
H10 C2 3.3794 no . 2_646
H10 C5 3.3053 no . 2_646
H10 H5 3.4568 no . 2_646
H11 N9 2.7803 no . .
H11 C4 3.3586 no . 2_656
H11 C7 3.5347 no . 2_656
H11 C31 3.1970 no . .
H11 H4 3.5976 no . 2_646
H11 H4 3.5354 no . 2_656
H11 H9 3.0795 no . 2_656
H11 H31 2.5913 no . .
H11 H40 2.7650 no . 2_546
H12 C2 3.5397 no . 2_656
H12 C3 3.5037 no . 2_656
H12 C31 2.9637 no . .
H12 C32 2.9517 no . .
H12 C39 3.2173 no . 2_546
H12 C40 3.3431 no . 2_546
H12 H3 3.5642 no . 2_646
H12 H3 3.5696 no . 2_656
H12 H31 2.7541 no . .
H12 H32 2.7186 no . .
H12 H37 3.4841 no . .
H12 H39 2.5767 no . 2_546
H12 H40 2.8418 no . 2_546
H17 C26 3.3945 no . 2_555
H17 C27 3.4450 no . 2_555
H17 C45 3.2247 no . 2_645
H17 C46 3.1740 no . 2_645
H17 C53 3.0672 no . .
H17 C54 2.9578 no . .
H17 H26 3.5787 no . 2_545
H17 H26 3.5534 no . 2_555
H17 H45 2.6805 no . 2_645
H17 H46 2.5772 no . 2_645
H17 H53 2.8337 no . .
H17 H54 2.6512 no . .
H18 N16 2.7551 no . .
H18 C20 3.4704 no . 2_555
H18 C22 3.4862 no . 2_555
H18 C25 3.4419 no . 2_555
H18 C54 3.4005 no . .
H18 H20 2.8591 no . 2_555
H18 H25 3.5314 no . 2_545
H18 H45 2.7586 no . 2_645
H18 H54 2.7567 no . .
H19 S10 3.0786 no . .
H19 S13 3.3901 no . 1_455
H19 S16 3.2020 no . 2_545
H19 C24 3.4881 no . 2_545
H19 H24 3.4396 no . 2_555
H20 S13 3.2210 no . 1_455
H20 S16 2.9628 no . 2_545
H20 N13 3.1993 no . 1_455
H20 N16 2.8675 no . 2_545
H20 C18 3.4538 no . 2_545
H20 C22 3.4544 no . 2_545
H20 C23 3.4777 no . 2_545
H20 H18 2.8591 no . 2_545
H20 H23 3.5916 no . 2_545
H20 H23 3.5343 no . 2_555
H23 S13 3.0282 no . 2_645
H23 S16 3.4072 no . .
H23 N13 2.8829 no . 2_645
H23 N16 3.4573 no . .
H23 C20 3.3706 no . 2_545
H23 C21 3.4567 no . 2_545
H23 H20 3.5343 no . 2_545
H23 H20 3.5916 no . 2_555
H23 H25 3.0573 no . 2_545
H23 H45 3.5667 no . 2_645
H24 S10 3.3540 no . 2_545
H24 S11 2.7712 no . 1_554
H24 S13 3.2660 no . 2_645
H24 C16 3.3902 no . 2_545
H24 C19 3.3185 no . 2_545
H24 H19 3.4396 no . 2_545
H25 N13 2.7915 no . 1_455
H25 C18 3.3442 no . 2_555
H25 C21 3.4836 no . 2_555
H25 C45 3.1757 no . 1_455
H25 H18 3.5314 no . 2_555
H25 H23 3.0573 no . 2_555
H25 H45 2.5381 no . 1_455
H25 H54 2.7934 no . 2_545
H26 C16 3.5006 no . 2_555
H26 C17 3.4869 no . 2_555
H26 C45 3.0263 no . 1_455
H26 C46 2.9881 no . 1_455
H26 C53 3.2739 no . 2_545
H26 C54 3.2983 no . 2_545
H26 H17 3.5534 no . 2_545
H26 H17 3.5787 no . 2_555
H26 H45 2.7967 no . 1_455
H26 H46 2.7528 no . 1_455
H26 H51 3.4413 no . 1_455
H26 H53 2.6897 no . 2_545
H26 H54 2.7370 no . 2_545
H31 C3 2.9152 no . 2_656
H31 C4 3.0189 no . 2_656
H31 C11 3.1960 no . .
H31 C12 3.2763 no . .
H31 C40 3.3484 no . 2_556
H31 C41 3.4604 no . 2_556
H31 H3 2.5927 no . 2_656
H31 H4 2.8013 no . 2_656
H31 H11 2.5913 no . .
H31 H12 2.7541 no . .
H31 H40 3.4541 no . 2_556
H32 N1 2.7392 no . 2_656
H32 C3 3.3482 no . 2_656
H32 C12 3.5797 no . .
H32 C34 3.5175 no . 2_556
H32 C36 3.5145 no . 2_556
H32 C39 3.4069 no . 2_556
H32 H3 2.6866 no . 2_656
H32 H12 2.7186 no . .
H32 H34 2.9123 no . 2_556
H32 H39 3.5849 no . 2_546
H32 H39 3.5415 no . 2_556
H33 S1 3.1902 no . 1_455
H33 S4 3.4148 no . 2_556
H33 S14 2.8434 no . 1_455
H33 S15 3.5710 no . 2_545
H33 C38 3.4119 no . 2_546
H33 C41 3.4996 no . 2_546
H33 H38 3.4949 no . 2_556
H34 S1 2.9302 no . 1_455
H34 S4 3.2147 no . 2_556
H34 N1 2.8627 no . 1_455
H34 N4 3.2183 no . 2_556
H34 C32 3.5074 no . 2_546
H34 C36 3.4331 no . 2_546
H34 C37 3.4407 no . 2_546
H34 H32 2.9123 no . 2_546
H34 H37 3.5642 no . 2_546
H34 H37 3.5586 no . 2_556
H37 S1 3.3664 no . 2_656
H37 S4 3.0491 no . .
H37 N1 3.4308 no . 2_656
H37 N4 2.8551 no . .
H37 C34 3.4419 no . 2_546
H37 C35 3.5472 no . 2_546
H37 H12 3.4841 no . .
H37 H34 3.5586 no . 2_546
H37 H34 3.5642 no . 2_556
H37 H39 3.0699 no . 2_546
H38 S4 3.2191 no . .
H38 S14 3.5924 no . 2_646
H38 S15 2.9175 no . 1_556
H38 C30 3.4905 no . 2_546
H38 C33 3.3794 no . 2_546
H38 H33 3.4949 no . 2_546
H39 N4 2.8494 no . 2_556
H39 C12 3.2037 no . 2_556
H39 C32 3.3763 no . 2_556
H39 C35 3.4484 no . 2_556
H39 H3 2.8171 no . 1_455
H39 H12 2.5767 no . 2_556
H39 H32 3.5415 no . 2_546
H39 H32 3.5849 no . 2_556
H39 H37 3.0699 no . 2_556
H40 C3 3.2747 no . 1_455
H40 C4 3.2541 no . 1_455
H40 C11 3.0178 no . 2_556
H40 C12 3.0600 no . 2_556
H40 C30 3.4733 no . 2_556
H40 C31 3.5164 no . 2_556
H40 H3 2.7128 no . 1_455
H40 H4 2.6655 no . 1_455
H40 H6 3.4541 no . 2_556
H40 H11 2.7650 no . 2_556
H40 H12 2.8418 no . 2_556
H40 H31 3.4541 no . 2_546
H45 C17 2.9561 no . 2_655
H45 C18 2.9898 no . 2_655
H45 C25 3.1763 no . 1_655
H45 C26 3.3066 no . 1_655
H45 C54 3.4919 no . 2_655
H45 C55 3.5274 no . 2_655
H45 H17 2.6805 no . 2_655
H45 H18 2.7586 no . 2_655
H45 H23 3.5667 no . 2_655
H45 H25 2.5381 no . 1_655
H45 H26 2.7967 no . 1_655
H45 H54 3.5394 no . 2_645
H45 H54 3.5879 no . 2_655
H46 N5 2.7764 no . 2_655
H46 C17 3.2364 no . 2_655
H46 C50 3.4931 no . 2_655
H46 C53 3.3101 no . 2_655
H46 H17 2.5772 no . 2_655
H46 H26 2.7528 no . 1_655
H46 H48 3.0247 no . 2_655
H46 H53 3.4490 no . 2_655
H47 S2 3.3523 no . .
H47 S3 2.8212 no . 2_656
H47 S5 3.1731 no . .
H47 S8 3.5512 no . 2_555
H47 C52 3.2894 no . 2_645
H47 C55 3.3743 no . 2_645
H47 H52 3.4338 no . 2_645
H48 S5 2.8903 no . .
H48 S8 3.2222 no . 2_555
H48 N5 2.8659 no . .
H48 N8 3.2569 no . 2_555
H48 C50 3.4473 no . 2_645
H48 C51 3.4009 no . 2_645
H48 H46 3.0247 no . 2_645
H48 H51 3.5583 no . 2_645
H48 H51 3.5650 no . 2_655
H51 S5 3.3856 no . 2_655
H51 S8 3.0677 no . 1_655
H51 N5 3.3672 no . 2_655
H51 N8 2.8506 no . 1_655
H51 C48 3.4919 no . 2_645
H51 C49 3.5349 no . 2_645
H51 C53 3.5625 no . 2_645
H51 H26 3.4413 no . 1_655
H51 H48 3.5650 no . 2_645
H51 H48 3.5583 no . 2_655
H51 H53 2.9526 no . 2_645
H52 S2 3.0227 no . 2_655
H52 S8 3.2111 no . 1_655
H52 C47 3.5013 no . 2_645
H52 H47 3.4338 no . 2_655
H53 N8 2.7976 no . 2_555
H53 C26 3.3195 no . 2_555
H53 C46 3.4757 no . 2_655
H53 C49 3.4857 no . 2_655
H53 C51 3.5181 no . 2_655
H53 H17 2.8337 no . .
H53 H26 2.6897 no . 2_555
H53 H46 3.4490 no . 2_645
H53 H51 2.9526 no . 2_655
H54 C17 3.2423 no . .
H54 C18 3.2924 no . .
H54 C25 3.0274 no . 2_555
H54 C26 2.9975 no . 2_555
H54 C44 3.4157 no . 2_655
H54 C45 3.3868 no . 2_655
H54 H17 2.6512 no . .
H54 H18 2.7567 no . .
H54 H25 2.7934 no . 2_555
H54 H26 2.7370 no . 2_555
H54 H45 3.5879 no . 2_645
H54 H45 3.5394 no . 2_655
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
S2 S1 N1 C1 -0.3(4) no . . . .
N1 S1 S2 N2 0.4(3) no . . . .
S1 S2 N2 C1 -0.5(5) no . . . .
S4 S3 N3 C14 -0.7(4) no . . . .
N3 S3 S4 N4 0.4(3) no . . . .
S3 S4 N4 C14 -0.2(5) no . . . .
S6 S5 N5 C15 0.5(5) no . . . .
N5 S5 S6 N6 -1.3(3) no . . . .
S5 S6 N6 C15 1.8(5) no . . . .
S8 S7 N7 C28 0.0(5) no . . . .
N7 S7 S8 N8 -0.4(3) no . . . .
S7 S8 N8 C28 0.7(5) no . . . .
S10 S9 N9 C29 -0.4(5) no . . . .
N9 S9 S10 N10 0.4(3) no . . . .
S9 S10 N10 C29 -0.4(6) no . . . .
S12 S11 N11 C42 -1.0(5) no . . . .
N11 S11 S12 N12 1.0(3) no . . . .
S11 S12 N12 C42 -0.9(5) no . . . .
S14 S13 N13 C43 1.1(6) no . . . .
N13 S13 S14 N14 -0.7(3) no . . . .
S13 S14 N14 C43 0.3(5) no . . . .
S16 S15 N15 C56 3.0(5) no . . . .
N15 S15 S16 N16 -2.6(3) no . . . .
S15 S16 N16 C56 1.8(5) no . . . .
S1 N1 C1 N2 0.0(9) no . . . .
S1 N1 C1 C2 178.7(4) no . . . .
S2 N2 C1 N1 0.4(9) no . . . .
S2 N2 C1 C2 -178.3(4) no . . . .
S3 N3 C14 N4 0.7(9) no . . . .
S3 N3 C14 C13 -179.7(4) no . . . .
S4 N4 C14 N3 -0.3(9) no . . . .
S4 N4 C14 C13 -179.8(4) no . . . .
S5 N5 C15 N6 0.8(9) no . . . .
S5 N5 C15 C16 178.9(4) no . . . .
S6 N6 C15 N5 -2.0(9) no . . . .
S6 N6 C15 C16 179.9(4) no . . . .
S7 N7 C28 N8 0.5(9) no . . . .
S7 N7 C28 C27 179.3(4) no . . . .
S8 N8 C28 N7 -0.9(9) no . . . .
S8 N8 C28 C27 -179.7(4) no . . . .
S9 N9 C29 N10 0.1(10) no . . . .
S9 N9 C29 C30 179.9(5) no . . . .
S10 N10 C29 N9 0.3(10) no . . . .
S10 N10 C29 C30 -179.5(5) no . . . .
S11 N11 C42 N12 0.6(9) no . . . .
S11 N11 C42 C41 -176.9(5) no . . . .
S12 N12 C42 N11 0.4(9) no . . . .
S12 N12 C42 C41 177.9(5) no . . . .
S13 N13 C43 N14 -1.2(10) no . . . .
S13 N13 C43 C44 178.3(5) no . . . .
S14 N14 C43 N13 0.5(10) no . . . .
S14 N14 C43 C44 -179.0(5) no . . . .
S15 N15 C56 N16 -2.5(9) no . . . .
S15 N15 C56 C55 178.5(5) no . . . .
S16 N16 C56 N15 -0.0(9) no . . . .
S16 N16 C56 C55 179.0(4) no . . . .
N1 C1 C2 C3 18.1(9) no . . . .
N1 C1 C2 C5 -161.4(6) no . . . .
N2 C1 C2 C3 -163.1(6) no . . . .
N2 C1 C2 C5 17.4(9) no . . . .
C1 C2 C3 C4 179.7(6) no . . . .
C1 C2 C5 C6 -179.6(6) no . . . .
C3 C2 C5 C6 0.9(10) no . . . .
C5 C2 C3 C4 -0.9(10) no . . . .
C2 C3 C4 C7 1.3(10) no . . . .
C3 C4 C7 C6 -1.7(10) no . . . .
C3 C4 C7 C8 177.6(6) no . . . .
C2 C5 C6 C7 -1.4(10) no . . . .
C5 C6 C7 C4 1.8(9) no . . . .
C5 C6 C7 C8 -177.5(6) no . . . .
C4 C7 C8 C9 -39.7(9) no . . . .
C4 C7 C8 C11 144.8(6) no . . . .
C6 C7 C8 C9 139.6(6) no . . . .
C6 C7 C8 C11 -35.9(9) no . . . .
C7 C8 C9 C10 -175.7(6) no . . . .
C7 C8 C11 C12 175.3(6) no . . . .
C9 C8 C11 C12 -0.3(9) no . . . .
C11 C8 C9 C10 -0.0(9) no . . . .
C8 C9 C10 C13 0.6(10) no . . . .
C9 C10 C13 C12 -0.9(10) no . . . .
C9 C10 C13 C14 175.2(6) no . . . .
C8 C11 C12 C13 0.0(10) no . . . .
C11 C12 C13 C10 0.6(10) no . . . .
C11 C12 C13 C14 -175.5(6) no . . . .
C10 C13 C14 N3 20.9(10) no . . . .
C10 C13 C14 N4 -159.6(6) no . . . .
C12 C13 C14 N3 -163.2(6) no . . . .
C12 C13 C14 N4 16.4(10) no . . . .
N5 C15 C16 C17 -16.1(10) no . . . .
N5 C15 C16 C19 161.4(6) no . . . .
N6 C15 C16 C17 162.0(6) no . . . .
N6 C15 C16 C19 -20.5(10) no . . . .
C15 C16 C17 C18 179.1(6) no . . . .
C15 C16 C19 C20 -178.0(6) no . . . .
C17 C16 C19 C20 -0.5(10) no . . . .
C19 C16 C17 C18 1.5(10) no . . . .
C16 C17 C18 C21 -0.8(10) no . . . .
C17 C18 C21 C20 -0.9(10) no . . . .
C17 C18 C21 C22 -177.0(6) no . . . .
C16 C19 C20 C21 -1.2(10) no . . . .
C19 C20 C21 C18 1.9(10) no . . . .
C19 C20 C21 C22 178.1(6) no . . . .
C18 C21 C22 C23 37.8(9) no . . . .
C18 C21 C22 C25 -143.9(7) no . . . .
C20 C21 C22 C23 -138.3(7) no . . . .
C20 C21 C22 C25 40.0(9) no . . . .
C21 C22 C23 C24 177.6(6) no . . . .
C21 C22 C25 C26 -177.5(6) no . . . .
C23 C22 C25 C26 0.8(10) no . . . .
C25 C22 C23 C24 -0.7(10) no . . . .
C22 C23 C24 C27 -0.4(10) no . . . .
C23 C24 C27 C26 1.5(10) no . . . .
C23 C24 C27 C28 -176.7(6) no . . . .
C22 C25 C26 C27 0.2(10) no . . . .
C25 C26 C27 C24 -1.4(10) no . . . .
C25 C26 C27 C28 176.8(6) no . . . .
C24 C27 C28 N7 -18.6(10) no . . . .
C24 C27 C28 N8 160.2(6) no . . . .
C26 C27 C28 N7 163.2(6) no . . . .
C26 C27 C28 N8 -17.9(10) no . . . .
N9 C29 C30 C31 16.8(10) no . . . .
N9 C29 C30 C33 -164.4(6) no . . . .
N10 C29 C30 C31 -163.4(7) no . . . .
N10 C29 C30 C33 15.4(11) no . . . .
C29 C30 C31 C32 -179.2(6) no . . . .
C29 C30 C33 C34 179.7(6) no . . . .
C31 C30 C33 C34 -1.6(10) no . . . .
C33 C30 C31 C32 1.9(10) no . . . .
C30 C31 C32 C35 -0.7(10) no . . . .
C31 C32 C35 C34 -1.0(10) no . . . .
C31 C32 C35 C36 179.1(6) no . . . .
C30 C33 C34 C35 -0.1(10) no . . . .
C33 C34 C35 C32 1.4(10) no . . . .
C33 C34 C35 C36 -178.7(6) no . . . .
C32 C35 C36 C37 -40.0(9) no . . . .
C32 C35 C36 C39 143.5(6) no . . . .
C34 C35 C36 C37 140.0(6) no . . . .
C34 C35 C36 C39 -36.4(9) no . . . .
C35 C36 C37 C38 -176.3(6) no . . . .
C35 C36 C39 C40 176.1(6) no . . . .
C37 C36 C39 C40 -0.3(9) no . . . .
C39 C36 C37 C38 0.3(9) no . . . .
C36 C37 C38 C41 -0.8(10) no . . . .
C37 C38 C41 C40 1.3(9) no . . . .
C37 C38 C41 C42 177.5(6) no . . . .
C36 C39 C40 C41 0.9(10) no . . . .
C39 C40 C41 C38 -1.3(9) no . . . .
C39 C40 C41 C42 -177.6(5) no . . . .
C38 C41 C42 N11 16.9(10) no . . . .
C38 C41 C42 N12 -160.6(6) no . . . .
C40 C41 C42 N11 -166.9(6) no . . . .
C40 C41 C42 N12 15.6(9) no . . . .
N13 C43 C44 C45 -16.9(11) no . . . .
N13 C43 C44 C47 157.8(7) no . . . .
N14 C43 C44 C45 162.6(7) no . . . .
N14 C43 C44 C47 -22.7(10) no . . . .
C43 C44 C45 C46 175.5(6) no . . . .
C43 C44 C47 C48 -175.7(6) no . . . .
C45 C44 C47 C48 -0.8(10) no . . . .
C47 C44 C45 C46 0.8(10) no . . . .
C44 C45 C46 C49 -1.6(11) no . . . .
C45 C46 C49 C48 2.4(10) no . . . .
C45 C46 C49 C50 -175.9(6) no . . . .
C44 C47 C48 C49 1.6(10) no . . . .
C47 C48 C49 C46 -2.4(10) no . . . .
C47 C48 C49 C50 175.9(6) no . . . .
C46 C49 C50 C51 38.5(9) no . . . .
C46 C49 C50 C53 -144.5(7) no . . . .
C48 C49 C50 C51 -139.8(6) no . . . .
C48 C49 C50 C53 37.2(9) no . . . .
C49 C50 C51 C52 178.1(6) no . . . .
C49 C50 C53 C54 -178.3(6) no . . . .
C51 C50 C53 C54 -1.2(10) no . . . .
C53 C50 C51 C52 1.1(10) no . . . .
C50 C51 C52 C55 -1.0(11) no . . . .
C51 C52 C55 C54 1.0(10) no . . . .
C51 C52 C55 C56 -178.3(6) no . . . .
C50 C53 C54 C55 1.3(10) no . . . .
C53 C54 C55 C52 -1.2(10) no . . . .
C53 C54 C55 C56 178.2(6) no . . . .
C52 C55 C56 N15 -19.9(9) no . . . .
C52 C55 C56 N16 161.1(6) no . . . .
C54 C55 C56 N15 160.8(6) no . . . .
C54 C55 C56 N16 -18.3(9) no . . . .
