#------------------------------------------------------------------------------
#$Date: 2019-10-04 11:24:00 +0300 (Fri, 04 Oct 2019) $
#$Revision: 219097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234386.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_7234386
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                 107.6720(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   15.563(3)
_cell_length_b                   7.1651(11)
_cell_length_c                   25.523(4)
_cell_measurement_reflns_used    7015
_cell_measurement_temperature    280
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.30
_cell_volume                     2711.8(8)
_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      280
_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  0.0256
_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            21938
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.766
_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         0.590
_refine_diff_density_min         -0.670
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5246 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.11(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11893
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0599P)²+5.8310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                8876
_reflns_number_total             11893
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7968.cif
_cod_data_source_block           280K
_cod_database_code               7234386
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 0.78728(9) -0.0052(3) 0.32297(6) 0.0343(4) Uani 1.0 2 d . . .
S2 S 0.66411(9) -0.0080(3) 0.26085(5) 0.0362(5) Uani 1.0 2 d . . .
S3 S 0.32891(9) -0.0651(3) 0.74212(5) 0.0333(4) Uani 1.0 2 d . . .
S4 S 0.20563(9) -0.0572(3) 0.68005(6) 0.0358(5) Uani 1.0 2 d . . .
S5 S 0.46480(8) 0.1194(3) 0.17659(5) 0.0312(4) Uani 1.0 2 d . . .
S6 S 0.40344(9) 0.1128(3) 0.23857(5) 0.0318(4) Uani 1.0 2 d . . .
S7 S -0.41198(8) 0.0534(3) -0.24272(5) 0.0301(4) Uani 1.0 2 d . . .
S8 S -0.47313(8) 0.0641(3) -0.18047(5) 0.0325(4) Uani 1.0 2 d . . .
S9 S 0.29123(10) 0.2536(3) 0.32436(5) 0.0382(5) Uani 1.0 2 d . . .
S10 S 0.16900(10) 0.2360(4) 0.26229(5) 0.0393(5) Uani 1.0 2 d . . .
S11 S -0.16617(10) 0.1897(3) 0.74364(5) 0.0361(4) Uani 1.0 2 d . . .
S12 S -0.28915(10) 0.2077(3) 0.68222(6) 0.0368(4) Uani 1.0 2 d . . .
S13 S 0.97217(10) 0.3178(5) 0.17914(6) 0.0478(6) Uani 1.0 2 d . . .
S14 S 0.91123(10) 0.3109(4) 0.24122(6) 0.0419(5) Uani 1.0 2 d . . .
S15 S 0.09575(10) 0.3487(4) -0.24006(6) 0.0435(5) Uani 1.0 2 d . . .
S16 S 0.03490(10) 0.3547(4) -0.17813(6) 0.0388(4) Uani 1.0 2 d . . .
N1 N 0.7418(3) 0.0065(7) 0.37303(17) 0.0296(10) Uani 1.0 2 d . . .
N2 N 0.6032(3) 0.0044(8) 0.30296(17) 0.0311(11) Uani 1.0 2 d . . .
N3 N 0.3885(3) -0.0360(7) 0.70003(16) 0.0297(11) Uani 1.0 2 d . . .
N4 N 0.2502(3) -0.0293(7) 0.63090(17) 0.0323(12) Uani 1.0 2 d . . .
N5 N 0.3699(3) 0.1250(8) 0.12655(15) 0.0294(10) Uani 1.0 2 d . . .
N6 N 0.3011(3) 0.1218(8) 0.19614(15) 0.0300(10) Uani 1.0 2 d . . .
N7 N -0.3103(3) 0.0779(7) -0.20114(16) 0.0295(10) Uani 1.0 2 d . . .
N8 N -0.3794(3) 0.0883(7) -0.13108(17) 0.0297(10) Uani 1.0 2 d . . .
N9 N 0.2465(3) 0.2636(8) 0.37426(17) 0.0343(12) Uani 1.0 2 d . . .
N10 N 0.1082(3) 0.2452(8) 0.30438(17) 0.0357(12) Uani 1.0 2 d . . .
N11 N -0.1067(4) 0.2184(7) 0.70105(16) 0.0326(11) Uani 1.0 2 d . . .
N12 N -0.2454(3) 0.2340(8) 0.63239(17) 0.0330(11) Uani 1.0 2 d . . .
N13 N 0.8786(3) 0.3398(9) 0.12999(18) 0.0379(12) Uani 1.0 2 d . . .
N14 N 0.8088(3) 0.3355(8) 0.19880(16) 0.0336(11) Uani 1.0 2 d . . .
N15 N 0.1981(3) 0.3641(8) -0.19805(18) 0.0374(12) Uani 1.0 2 d . . .
N16 N 0.1296(3) 0.3644(8) -0.12836(17) 0.0341(11) Uani 1.0 2 d . . .
C1 C 0.6519(4) 0.0077(8) 0.35621(19) 0.0239(10) Uani 1.0 2 d . . .
C2 C 0.6042(3) 0.0146(7) 0.39807(18) 0.0208(10) Uani 1.0 2 d . . .
C3 C 0.6509(3) 0.0692(8) 0.45168(19) 0.0257(11) Uani 1.0 2 d . . .
C4 C 0.6079(4) 0.0758(7) 0.49158(19) 0.0253(10) Uani 1.0 2 d . . .
C5 C 0.5138(4) -0.0364(8) 0.3853(2) 0.0269(11) Uani 1.0 2 d . . .
C6 C 0.4709(4) -0.0281(7) 0.42547(19) 0.0254(11) Uani 1.0 2 d . . .
C7 C 0.5170(3) 0.0266(7) 0.47951(17) 0.0207(9) Uani 1.0 2 d . . .
C8 C 0.4720(3) 0.0270(7) 0.52255(18) 0.0213(9) Uani 1.0 2 d . . .
C9 C 0.5192(4) -0.0364(7) 0.57609(18) 0.0228(10) Uani 1.0 2 d . . .
C10 C 0.4777(4) -0.0470(7) 0.61625(19) 0.0237(10) Uani 1.0 2 d . . .
C11 C 0.3818(4) 0.0772(7) 0.51208(18) 0.0239(10) Uani 1.0 2 d . . .
C12 C 0.3396(3) 0.0660(8) 0.55223(18) 0.0238(10) Uani 1.0 2 d . . .
C13 C 0.3862(3) 0.0016(7) 0.60520(19) 0.0228(10) Uani 1.0 2 d . . .
C14 C 0.3403(4) -0.0231(8) 0.6469(2) 0.0284(12) Uani 1.0 2 d . . .
C15 C 0.2964(3) 0.1253(8) 0.14288(17) 0.0227(10) Uani 1.0 2 d . . .
C16 C 0.2070(3) 0.1333(8) 0.10062(17) 0.0224(10) Uani 1.0 2 d . . .
C17 C 0.2002(3) 0.1872(7) 0.04676(17) 0.0217(10) Uani 1.0 2 d . . .
C18 C 0.1173(4) 0.1910(8) 0.00651(17) 0.0254(11) Uani 1.0 2 d . . .
C19 C 0.1291(3) 0.0809(8) 0.11314(18) 0.0247(10) Uani 1.0 2 d . . .
C20 C 0.0465(3) 0.0843(7) 0.07273(18) 0.0239(10) Uani 1.0 2 d . . .
C21 C 0.0387(3) 0.1409(7) 0.01877(17) 0.0210(9) Uani 1.0 2 d . . .
C22 C -0.0497(3) 0.1389(7) -0.02441(17) 0.0212(9) Uani 1.0 2 d . . .
C23 C -0.0555(3) 0.0774(7) -0.07785(18) 0.0226(10) Uani 1.0 2 d . . .
C24 C -0.1388(3) 0.0671(7) -0.11764(17) 0.0220(10) Uani 1.0 2 d . . .
C25 C -0.1288(4) 0.1901(7) -0.01309(18) 0.0247(10) Uani 1.0 2 d . . .
C26 C -0.2110(4) 0.1804(8) -0.05327(18) 0.0267(11) Uani 1.0 2 d . . .
C27 C -0.2173(3) 0.1173(7) -0.10558(17) 0.0219(10) Uani 1.0 2 d . . .
C28 C -0.3053(3) 0.0948(7) -0.14813(18) 0.0240(10) Uani 1.0 2 d . . .
C29 C 0.1561(4) 0.2552(9) 0.3577(2) 0.0288(12) Uani 1.0 2 d . . .
C30 C 0.1094(4) 0.2620(7) 0.39968(18) 0.0233(10) Uani 1.0 2 d . . .
C31 C 0.1556(4) 0.3209(8) 0.45287(19) 0.0275(11) Uani 1.0 2 d . . .
C32 C 0.1133(4) 0.3251(8) 0.49274(18) 0.0246(10) Uani 1.0 2 d . . .
C33 C 0.0187(4) 0.2099(8) 0.38784(18) 0.0279(12) Uani 1.0 2 d . . .
C34 C -0.0236(4) 0.2156(7) 0.42756(19) 0.0239(10) Uani 1.0 2 d . . .
C35 C 0.0231(4) 0.2730(7) 0.48153(18) 0.0217(10) Uani 1.0 2 d . . .
C36 C -0.0226(4) 0.2734(7) 0.52451(18) 0.0215(10) Uani 1.0 2 d . . .
C37 C 0.0250(4) 0.2141(7) 0.57831(18) 0.0230(10) Uani 1.0 2 d . . .
C38 C -0.0177(4) 0.2025(7) 0.61829(18) 0.0253(11) Uani 1.0 2 d . . .
C39 C -0.1131(3) 0.3204(8) 0.51300(18) 0.0240(10) Uani 1.0 2 d . . .
C40 C -0.1548(4) 0.3122(8) 0.55354(19) 0.0247(10) Uani 1.0 2 d . . .
C41 C -0.1082(4) 0.2535(7) 0.60668(18) 0.0221(10) Uani 1.0 2 d . . .
C42 C -0.1548(4) 0.2352(8) 0.64852(19) 0.0284(12) Uani 1.0 2 d . . .
C43 C 0.8038(4) 0.3472(9) 0.1457(2) 0.0290(11) Uani 1.0 2 d . . .
C44 C 0.7158(4) 0.3714(7) 0.10385(18) 0.0247(11) Uani 1.0 2 d . . .
C45 C 0.7099(4) 0.4320(8) 0.05117(19) 0.0273(11) Uani 1.0 2 d . . .
C46 C 0.6273(4) 0.4443(8) 0.0107(2) 0.0270(11) Uani 1.0 2 d . . .
C47 C 0.6372(3) 0.3205(8) 0.11560(19) 0.0242(10) Uani 1.0 2 d . . .
C48 C 0.5547(3) 0.3315(7) 0.07494(18) 0.0227(10) Uani 1.0 2 d . . .
C49 C 0.5485(3) 0.3916(7) 0.02159(17) 0.0207(9) Uani 1.0 2 d . . .
C50 C 0.4597(3) 0.3919(7) -0.02128(18) 0.0230(10) Uani 1.0 2 d . . .
C51 C 0.4529(4) 0.3352(8) -0.07530(18) 0.0253(10) Uani 1.0 2 d . . .
C52 C 0.3701(4) 0.3288(8) -0.11565(19) 0.0267(10) Uani 1.0 2 d . . .
C53 C 0.3819(4) 0.4397(8) -0.00938(18) 0.0267(11) Uani 1.0 2 d . . .
C54 C 0.2993(4) 0.4348(7) -0.0495(2) 0.0251(10) Uani 1.0 2 d . . .
C55 C 0.2923(3) 0.3783(7) -0.10266(19) 0.0235(10) Uani 1.0 2 d . . .
C56 C 0.2034(4) 0.3689(8) -0.1447(2) 0.0262(11) Uani 1.0 2 d . . .
H3 H 0.7116 0.1014 0.4605 0.0308 Uiso 1.0 2 calc R . .
H4 H 0.6399 0.1135 0.5270 0.0304 Uiso 1.0 2 calc R . .
H5 H 0.4824 -0.0759 0.3500 0.0323 Uiso 1.0 2 calc R . .
H6 H 0.4102 -0.0594 0.4164 0.0304 Uiso 1.0 2 calc R . .
H9 H 0.5794 -0.0713 0.5841 0.0274 Uiso 1.0 2 calc R . .
H10 H 0.5104 -0.0870 0.6513 0.0285 Uiso 1.0 2 calc R . .
H11 H 0.3494 0.1192 0.4772 0.0287 Uiso 1.0 2 calc R . .
H12 H 0.2796 0.1015 0.5442 0.0285 Uiso 1.0 2 calc R . .
H17 H 0.2519 0.2207 0.0380 0.0261 Uiso 1.0 2 calc R . .
H18 H 0.1138 0.2272 -0.0291 0.0305 Uiso 1.0 2 calc R . .
H19 H 0.1327 0.0436 0.1487 0.0297 Uiso 1.0 2 calc R . .
H20 H -0.0050 0.0485 0.0814 0.0287 Uiso 1.0 2 calc R . .
H23 H -0.0035 0.0437 -0.0863 0.0271 Uiso 1.0 2 calc R . .
H24 H -0.1424 0.0262 -0.1528 0.0263 Uiso 1.0 2 calc R . .
H25 H -0.1260 0.2311 0.0220 0.0296 Uiso 1.0 2 calc R . .
H26 H -0.2629 0.2167 -0.0452 0.0320 Uiso 1.0 2 calc R . .
H31 H 0.2156 0.3577 0.4613 0.0330 Uiso 1.0 2 calc R . .
H32 H 0.1454 0.3634 0.5281 0.0295 Uiso 1.0 2 calc R . .
H33 H -0.0131 0.1709 0.3525 0.0335 Uiso 1.0 2 calc R . .
H34 H -0.0839 0.1812 0.4189 0.0287 Uiso 1.0 2 calc R . .
H37 H 0.0857 0.1826 0.5868 0.0276 Uiso 1.0 2 calc R . .
H38 H 0.0140 0.1604 0.6533 0.0303 Uiso 1.0 2 calc R . .
H39 H -0.1458 0.3577 0.4777 0.0288 Uiso 1.0 2 calc R . .
H40 H -0.2151 0.3465 0.5453 0.0296 Uiso 1.0 2 calc R . .
H45 H 0.7621 0.4648 0.0429 0.0328 Uiso 1.0 2 calc R . .
H46 H 0.6246 0.4883 -0.0240 0.0324 Uiso 1.0 2 calc R . .
H47 H 0.6401 0.2792 0.1506 0.0290 Uiso 1.0 2 calc R . .
H48 H 0.5025 0.2984 0.0832 0.0272 Uiso 1.0 2 calc R . .
H51 H 0.5048 0.3017 -0.0840 0.0303 Uiso 1.0 2 calc R . .
H52 H 0.3664 0.2917 -0.1512 0.0320 Uiso 1.0 2 calc R . .
H53 H 0.3852 0.4758 0.0262 0.0320 Uiso 1.0 2 calc R . .
H54 H 0.2476 0.4697 -0.0408 0.0301 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 94.50(16) yes . . .
S1 S2 N2 94.72(15) yes . . .
S4 S3 N3 94.12(15) yes . . .
S3 S4 N4 94.58(16) yes . . .
S6 S5 N5 94.62(18) yes . . .
S5 S6 N6 94.33(17) yes . . .
S8 S7 N7 94.46(18) yes . . .
S7 S8 N8 94.88(19) yes . . .
S10 S9 N9 95.10(16) yes . . .
S9 S10 N10 94.30(16) yes . . .
S12 S11 N11 93.90(16) yes . . .
S11 S12 N12 95.10(17) yes . . .
S14 S13 N13 94.7(2) yes . . .
S13 S14 N14 94.07(19) yes . . .
S16 S15 N15 94.5(2) yes . . .
S15 S16 N16 94.6(2) yes . . .
S1 N1 C1 114.1(4) yes . . .
S2 N2 C1 113.9(4) yes . . .
S3 N3 C14 114.9(4) yes . . .
S4 N4 C14 115.1(4) yes . . .
S5 N5 C15 114.5(3) yes . . .
S6 N6 C15 114.5(4) yes . . .
S7 N7 C28 114.6(4) yes . . .
S8 N8 C28 114.0(4) yes . . .
S9 N9 C29 114.1(4) yes . . .
S10 N10 C29 114.5(4) yes . . .
S11 N11 C42 115.0(5) yes . . .
S12 N12 C42 114.3(4) yes . . .
S13 N13 C43 115.5(4) yes . . .
S14 N14 C43 114.9(4) yes . . .
S15 N15 C56 114.6(4) yes . . .
S16 N16 C56 114.7(4) yes . . .
N1 C1 N2 122.8(5) yes . . .
N1 C1 C2 118.5(4) yes . . .
N2 C1 C2 118.8(5) yes . . .
C1 C2 C3 119.5(5) yes . . .
C1 C2 C5 121.1(4) yes . . .
C3 C2 C5 119.4(5) yes . . .
C2 C3 C4 120.5(5) yes . . .
C3 C4 C7 120.9(4) yes . . .
C2 C5 C6 119.7(5) yes . . .
C5 C6 C7 121.5(5) yes . . .
C4 C7 C6 117.9(5) yes . . .
C4 C7 C8 120.9(4) yes . . .
C6 C7 C8 121.1(5) yes . . .
C7 C8 C9 119.7(5) yes . . .
C7 C8 C11 122.5(4) yes . . .
C9 C8 C11 117.7(5) yes . . .
C8 C9 C10 121.1(5) yes . . .
C9 C10 C13 120.9(5) yes . . .
C8 C11 C12 121.5(4) yes . . .
C11 C12 C13 120.9(5) yes . . .
C10 C13 C12 118.0(5) yes . . .
C10 C13 C14 120.8(5) yes . . .
C12 C13 C14 121.2(5) yes . . .
N3 C14 N4 121.3(6) yes . . .
N3 C14 C13 119.9(5) yes . . .
N4 C14 C13 118.8(5) yes . . .
N5 C15 N6 122.0(4) yes . . .
N5 C15 C16 118.6(4) yes . . .
N6 C15 C16 119.3(5) yes . . .
C15 C16 C17 120.0(5) yes . . .
C15 C16 C19 120.8(4) yes . . .
C17 C16 C19 119.2(4) yes . . .
C16 C17 C18 120.6(5) yes . . .
C17 C18 C21 120.7(5) yes . . .
C16 C19 C20 120.0(5) yes . . .
C19 C20 C21 121.4(5) yes . . .
C18 C21 C20 118.2(4) yes . . .
C18 C21 C22 121.0(4) yes . . .
C20 C21 C22 120.8(5) yes . . .
C21 C22 C23 119.7(5) yes . . .
C21 C22 C25 121.5(4) yes . . .
C23 C22 C25 118.7(4) yes . . .
C22 C23 C24 119.8(5) yes . . .
C23 C24 C27 120.8(5) yes . . .
C22 C25 C26 120.7(5) yes . . .
C25 C26 C27 120.8(5) yes . . .
C24 C27 C26 119.1(4) yes . . .
C24 C27 C28 119.3(4) yes . . .
C26 C27 C28 121.5(5) yes . . .
N7 C28 N8 122.0(4) yes . . .
N7 C28 C27 120.6(5) yes . . .
N8 C28 C27 117.3(5) yes . . .
N9 C29 N10 122.0(6) yes . . .
N9 C29 C30 118.2(4) yes . . .
N10 C29 C30 119.8(5) yes . . .
C29 C30 C31 119.8(5) yes . . .
C29 C30 C33 121.6(4) yes . . .
C31 C30 C33 118.6(5) yes . . .
C30 C31 C32 120.4(5) yes . . .
C31 C32 C35 121.5(4) yes . . .
C30 C33 C34 120.8(4) yes . . .
C33 C34 C35 120.8(5) yes . . .
C32 C35 C34 117.8(5) yes . . .
C32 C35 C36 121.9(4) yes . . .
C34 C35 C36 120.3(5) yes . . .
C35 C36 C37 119.5(5) yes . . .
C35 C36 C39 121.9(4) yes . . .
C37 C36 C39 118.5(5) yes . . .
C36 C37 C38 120.6(5) yes . . .
C37 C38 C41 120.6(4) yes . . .
C36 C39 C40 120.6(4) yes . . .
C39 C40 C41 121.2(5) yes . . .
C38 C41 C40 118.5(5) yes . . .
C38 C41 C42 120.7(4) yes . . .
C40 C41 C42 120.6(5) yes . . .
N11 C42 N12 121.7(6) yes . . .
N11 C42 C41 119.5(5) yes . . .
N12 C42 C41 118.8(4) yes . . .
N13 C43 N14 120.7(4) yes . . .
N13 C43 C44 119.3(5) yes . . .
N14 C43 C44 120.0(5) yes . . .
C43 C44 C45 120.9(5) yes . . .
C43 C44 C47 119.9(5) yes . . .
C45 C44 C47 119.0(4) yes . . .
C44 C45 C46 121.0(6) yes . . .
C45 C46 C49 120.6(5) yes . . .
C44 C47 C48 119.9(5) yes . . .
C47 C48 C49 121.3(5) yes . . .
C46 C49 C48 118.2(4) yes . . .
C46 C49 C50 122.3(5) yes . . .
C48 C49 C50 119.5(5) yes . . .
C49 C50 C51 119.9(5) yes . . .
C49 C50 C53 121.5(5) yes . . .
C51 C50 C53 118.5(4) yes . . .
C50 C51 C52 120.9(5) yes . . .
C51 C52 C55 119.6(5) yes . . .
C50 C53 C54 120.9(5) yes . . .
C53 C54 C55 120.8(5) yes . . .
C52 C55 C54 119.4(4) yes . . .
C52 C55 C56 120.5(5) yes . . .
C54 C55 C56 120.2(5) yes . . .
N15 C56 N16 121.5(4) yes . . .
N15 C56 C55 119.7(5) yes . . .
N16 C56 C55 118.8(5) yes . . .
C2 C3 H3 119.709 no . . .
C4 C3 H3 119.742 no . . .
C3 C4 H4 119.522 no . . .
C7 C4 H4 119.542 no . . .
C2 C5 H5 120.128 no . . .
C6 C5 H5 120.128 no . . .
C5 C6 H6 119.263 no . . .
C7 C6 H6 119.250 no . . .
C8 C9 H9 119.478 no . . .
C10 C9 H9 119.461 no . . .
C9 C10 H10 119.532 no . . .
C13 C10 H10 119.542 no . . .
C8 C11 H11 119.270 no . . .
C12 C11 H11 119.277 no . . .
C11 C12 H12 119.570 no . . .
C13 C12 H12 119.574 no . . .
C16 C17 H17 119.716 no . . .
C18 C17 H17 119.709 no . . .
C17 C18 H18 119.636 no . . .
C21 C18 H18 119.648 no . . .
C16 C19 H19 120.015 no . . .
C20 C19 H19 120.008 no . . .
C19 C20 H20 119.317 no . . .
C21 C20 H20 119.289 no . . .
C22 C23 H23 120.129 no . . .
C24 C23 H23 120.120 no . . .
C23 C24 H24 119.587 no . . .
C27 C24 H24 119.599 no . . .
C22 C25 H25 119.644 no . . .
C26 C25 H25 119.649 no . . .
C25 C26 H26 119.591 no . . .
C27 C26 H26 119.591 no . . .
C30 C31 H31 119.773 no . . .
C32 C31 H31 119.790 no . . .
C31 C32 H32 119.253 no . . .
C35 C32 H32 119.247 no . . .
C30 C33 H33 119.578 no . . .
C34 C33 H33 119.600 no . . .
C33 C34 H34 119.610 no . . .
C35 C34 H34 119.610 no . . .
C36 C37 H37 119.731 no . . .
C38 C37 H37 119.701 no . . .
C37 C38 H38 119.701 no . . .
C41 C38 H38 119.701 no . . .
C36 C39 H39 119.713 no . . .
C40 C39 H39 119.719 no . . .
C39 C40 H40 119.384 no . . .
C41 C40 H40 119.396 no . . .
C44 C45 H45 119.491 no . . .
C46 C45 H45 119.482 no . . .
C45 C46 H46 119.685 no . . .
C49 C46 H46 119.690 no . . .
C44 C47 H47 120.063 no . . .
C48 C47 H47 120.070 no . . .
C47 C48 H48 119.375 no . . .
C49 C48 H48 119.356 no . . .
C50 C51 H51 119.578 no . . .
C52 C51 H51 119.559 no . . .
C51 C52 H52 120.196 no . . .
C55 C52 H52 120.192 no . . .
C50 C53 H53 119.556 no . . .
C54 C53 H53 119.556 no . . .
C53 C54 H54 119.611 no . . .
C55 C54 H54 119.627 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 2.0841(17) yes . .
S1 N1 1.640(6) yes . .
S2 N2 1.637(6) yes . .
S3 S4 2.0853(17) yes . .
S3 N3 1.631(6) yes . .
S4 N4 1.620(6) yes . .
S5 S6 2.082(2) yes . .
S5 N5 1.633(4) yes . .
S6 N6 1.633(4) yes . .
S7 S8 2.087(2) yes . .
S7 N7 1.626(4) yes . .
S8 N8 1.622(4) yes . .
S9 S10 2.0772(18) yes . .
S9 N9 1.628(6) yes . .
S10 N10 1.634(6) yes . .
S11 S12 2.0774(19) yes . .
S11 N11 1.640(6) yes . .
S12 N12 1.626(6) yes . .
S13 S14 2.080(3) yes . .
S13 N13 1.615(4) yes . .
S14 N14 1.642(4) yes . .
S15 S16 2.075(3) yes . .
S15 N15 1.632(5) yes . .
S16 N16 1.629(4) yes . .
N1 C1 1.334(7) yes . .
N2 C1 1.340(6) yes . .
N3 C14 1.339(6) yes . .
N4 C14 1.336(7) yes . .
N5 C15 1.332(7) yes . .
N6 C15 1.339(6) yes . .
N7 C28 1.337(7) yes . .
N8 C28 1.350(7) yes . .
N9 C29 1.341(7) yes . .
N10 C29 1.340(6) yes . .
N11 C42 1.328(6) yes . .
N12 C42 1.344(7) yes . .
N13 C43 1.343(8) yes . .
N14 C43 1.337(7) yes . .
N15 C56 1.341(7) yes . .
N16 C56 1.336(8) yes . .
C1 C2 1.475(8) yes . .
C2 C3 1.396(6) yes . .
C2 C5 1.394(7) yes . .
C3 C4 1.379(8) yes . .
C4 C7 1.399(7) yes . .
C5 C6 1.383(9) yes . .
C6 C7 1.403(6) yes . .
C7 C8 1.471(8) yes . .
C8 C9 1.416(6) yes . .
C8 C11 1.394(7) yes . .
C9 C10 1.370(8) yes . .
C10 C13 1.409(7) yes . .
C11 C12 1.376(8) yes . .
C12 C13 1.404(6) yes . .
C13 C14 1.461(9) yes . .
C15 C16 1.480(6) yes . .
C16 C17 1.401(7) yes . .
C16 C19 1.396(8) yes . .
C17 C18 1.385(6) yes . .
C18 C21 1.399(8) yes . .
C19 C20 1.382(6) yes . .
C20 C21 1.405(7) yes . .
C21 C22 1.478(6) yes . .
C22 C23 1.410(7) yes . .
C22 C25 1.397(8) yes . .
C23 C24 1.385(6) yes . .
C24 C27 1.394(8) yes . .
C25 C26 1.377(6) yes . .
C26 C27 1.385(7) yes . .
C27 C28 1.477(6) yes . .
C29 C30 1.468(8) yes . .
C30 C31 1.395(7) yes . .
C30 C33 1.401(8) yes . .
C31 C32 1.370(8) yes . .
C32 C35 1.395(7) yes . .
C33 C34 1.367(8) yes . .
C34 C35 1.410(6) yes . .
C35 C36 1.478(8) yes . .
C36 C37 1.413(6) yes . .
C36 C39 1.390(7) yes . .
C37 C38 1.379(8) yes . .
C38 C41 1.397(8) yes . .
C39 C40 1.380(8) yes . .
C40 C41 1.395(6) yes . .
C41 C42 1.467(8) yes . .
C43 C44 1.469(6) yes . .
C44 C45 1.389(7) yes . .
C44 C47 1.394(8) yes . .
C45 C46 1.385(7) yes . .
C46 C49 1.390(8) yes . .
C47 C48 1.387(6) yes . .
C48 C49 1.403(7) yes . .
C49 C50 1.479(6) yes . .
C50 C51 1.410(7) yes . .
C50 C53 1.378(8) yes . .
C51 C52 1.385(6) yes . .
C52 C55 1.395(8) yes . .
C53 C54 1.381(7) yes . .
C54 C55 1.388(8) yes . .
C55 C56 1.472(6) yes . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C33 H33 0.930 no . .
C34 H34 0.930 no . .
C37 H37 0.930 no . .
C38 H38 0.930 no . .
C39 H39 0.930 no . .
C40 H40 0.930 no . .
C45 H45 0.930 no . .
C46 H46 0.930 no . .
C47 H47 0.930 no . .
C48 H48 0.930 no . .
C51 H51 0.930 no . .
C52 H52 0.930 no . .
C53 H53 0.930 no . .
C54 H54 0.930 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(8) no . .
N2 C5 2.867(8) no . .
N3 C10 2.883(8) no . .
N4 C12 2.851(8) no . .
N5 C17 2.838(6) no . .
N6 C19 2.880(6) no . .
N7 C24 2.866(6) no . .
N8 C26 2.844(6) no . .
N9 C31 2.813(8) no . .
N10 C33 2.889(8) no . .
N11 C38 2.858(8) no . .
N12 C40 2.842(8) no . .
N13 C45 2.859(6) no . .
N14 C47 2.866(6) no . .
N15 C52 2.869(6) no . .
N16 C54 2.837(6) no . .
C2 C7 2.808(8) no . .
C3 C6 2.765(8) no . .
C4 C5 2.781(7) no . .
C4 C9 3.003(8) no . .
C6 C11 3.040(8) no . .
C8 C13 2.824(8) no . .
C9 C12 2.772(7) no . .
C10 C11 2.771(6) no . .
C16 C21 2.812(6) no . .
C17 C20 2.769(8) no . .
C18 C19 2.786(7) no . .
C18 C23 3.002(6) no . .
C20 C25 3.031(6) no . .
C22 C27 2.799(6) no . .
C23 C26 2.778(8) no . .
C24 C25 2.769(7) no . .
C30 C35 2.806(8) no . .
C31 C34 2.770(8) no . .
C32 C33 2.761(6) no . .
C32 C37 3.018(8) no . .
C34 C39 3.017(8) no . .
C36 C41 2.810(8) no . .
C37 C40 2.766(7) no . .
C38 C39 2.778(6) no . .
C44 C49 2.809(6) no . .
C45 C48 2.758(8) no . .
C46 C47 2.779(8) no . .
C46 C51 3.030(7) no . .
C48 C53 2.991(6) no . .
C50 C55 2.798(6) no . .
C51 C54 2.760(8) no . .
C52 C53 2.778(7) no . .
S1 S4 3.213(3) no . 2_656
S1 S15 3.351(3) no . 2_645
S1 N15 3.396(6) no . 2_645
S2 S3 3.177(3) no . 2_656
S2 S5 3.3212(18) no . .
S2 N15 3.177(6) no . 2_645
S3 S2 3.177(3) no . 2_646
S3 S8 3.2491(18) no . 1_656
S3 N2 3.563(6) no . 2_646
S3 N14 3.056(6) no . 2_646
S4 S1 3.213(3) no . 2_646
S4 S14 3.234(3) no . 2_646
S4 N1 3.599(6) no . 2_646
S4 N14 3.259(5) no . 2_646
S5 S2 3.3212(18) no . .
S5 S8 3.189(3) no . 2_555
S5 N2 3.392(4) no . .
S6 S7 3.160(3) no . 2_555
S6 S9 3.344(3) no . .
S6 N2 3.141(5) no . .
S7 S6 3.160(3) no . 2_545
S7 S12 3.282(3) no . 1_554
S7 N3 3.072(5) no . 1_454
S7 N6 3.565(5) no . 2_545
S7 C10 3.559(5) no . 1_454
S8 S3 3.2491(18) no . 1_454
S8 S5 3.189(3) no . 2_545
S8 N3 3.235(4) no . 1_454
S9 S6 3.344(3) no . .
S9 S12 3.258(4) no . 2_556
S9 N6 3.454(5) no . .
S9 C9 3.588(5) no . 2_656
S10 S11 3.254(4) no . 2_556
S10 S13 3.207(2) no . 1_455
S10 N6 3.139(5) no . .
S11 S10 3.254(4) no . 2_546
S11 S16 3.374(3) no . 1_556
S11 N7 3.094(5) no . 1_556
S11 C24 3.546(5) no . 1_556
S12 S7 3.282(3) no . 1_556
S12 S9 3.258(4) no . 2_546
S12 N7 3.229(5) no . 1_556
S13 S10 3.207(2) no . 1_655
S13 S16 3.320(4) no . 2_645
S13 N10 3.296(5) no . 1_655
S14 S4 3.234(3) no . 2_656
S14 S15 3.314(4) no . 2_645
S14 N10 3.036(5) no . 1_655
S15 S1 3.351(3) no . 2_655
S15 S14 3.314(4) no . 2_655
S15 N11 3.191(5) no . 1_554
S16 S11 3.374(3) no . 1_554
S16 S13 3.320(4) no . 2_655
S16 N11 3.346(4) no . 1_554
N1 S4 3.599(6) no . 2_656
N1 N4 3.332(8) no . 2_656
N1 C14 3.586(8) no . 2_656
N2 S3 3.563(6) no . 2_656
N2 S5 3.392(4) no . .
N2 S6 3.141(5) no . .
N2 N3 3.298(8) no . 2_656
N3 S7 3.072(5) no . 1_656
N3 S8 3.235(4) no . 1_656
N3 N2 3.298(8) no . 2_646
N3 C1 3.549(7) no . 2_646
N4 N1 3.332(8) no . 2_646
N5 N8 3.324(7) no . 2_555
N6 S7 3.565(5) no . 2_555
N6 S9 3.454(5) no . .
N6 S10 3.139(5) no . .
N6 N7 3.272(7) no . 2_555
N7 S11 3.094(5) no . 1_554
N7 S12 3.229(5) no . 1_554
N7 N6 3.272(7) no . 2_545
N7 C15 3.547(7) no . 2_545
N8 N5 3.324(7) no . 2_545
N9 N12 3.374(8) no . 2_556
N10 S13 3.296(5) no . 1_455
N10 S14 3.036(5) no . 1_455
N10 N11 3.393(8) no . 2_556
N11 S15 3.191(5) no . 1_556
N11 S16 3.346(4) no . 1_556
N11 N10 3.393(8) no . 2_546
N12 N9 3.374(8) no . 2_546
N13 N16 3.409(8) no . 2_645
N14 S3 3.056(6) no . 2_656
N14 S4 3.259(5) no . 2_656
N14 N15 3.379(9) no . 2_645
N15 S1 3.396(6) no . 2_655
N15 S2 3.177(6) no . 2_655
N15 N14 3.379(9) no . 2_655
N16 N13 3.409(8) no . 2_655
C1 N3 3.549(7) no . 2_656
C1 C14 3.366(8) no . 2_656
C2 C10 3.368(7) no . 2_656
C2 C12 3.469(7) no . 2_646
C2 C13 3.495(7) no . 2_656
C3 C10 3.531(7) no . 2_656
C3 C12 3.565(8) no . 2_656
C3 C13 3.396(8) no . 2_656
C4 C8 3.443(7) no . 2_656
C4 C9 3.542(7) no . 2_656
C4 C11 3.579(8) no . 2_646
C4 C11 3.599(8) no . 2_656
C5 C10 3.510(8) no . 2_656
C6 C8 3.464(7) no . 2_646
C6 C9 3.528(7) no . 2_656
C7 C8 3.585(7) no . 2_646
C7 C8 3.591(7) no . 2_656
C7 C9 3.414(7) no . 2_656
C7 C11 3.562(7) no . 2_646
C8 C4 3.443(7) no . 2_646
C8 C6 3.464(7) no . 2_656
C8 C7 3.591(7) no . 2_646
C8 C7 3.585(7) no . 2_656
C9 S9 3.588(5) no . 2_646
C9 C4 3.542(7) no . 2_646
C9 C6 3.528(7) no . 2_646
C9 C7 3.414(7) no . 2_646
C10 S7 3.559(5) no . 1_656
C10 C2 3.368(7) no . 2_646
C10 C3 3.531(7) no . 2_646
C10 C5 3.510(8) no . 2_646
C11 C4 3.599(8) no . 2_646
C11 C4 3.579(8) no . 2_656
C11 C7 3.562(7) no . 2_656
C12 C2 3.469(7) no . 2_656
C12 C3 3.565(8) no . 2_646
C13 C2 3.495(7) no . 2_646
C13 C3 3.396(8) no . 2_646
C14 N1 3.586(8) no . 2_646
C14 C1 3.366(8) no . 2_646
C15 N7 3.547(7) no . 2_555
C15 C28 3.368(8) no . 2_555
C16 C24 3.355(7) no . 2_555
C16 C26 3.470(8) no . 2_545
C16 C27 3.472(8) no . 2_555
C17 C24 3.556(7) no . 2_555
C17 C26 3.539(8) no . 2_555
C17 C27 3.403(7) no . 2_555
C18 C22 3.451(8) no . 2_555
C18 C25 3.595(8) no . 2_545
C18 C25 3.582(8) no . 2_555
C19 C24 3.487(7) no . 2_555
C20 C22 3.427(7) no . 2_545
C20 C23 3.536(7) no . 2_555
C21 C22 3.574(7) no . 2_555
C21 C23 3.447(7) no . 2_555
C21 C25 3.542(7) no . 2_545
C22 C18 3.451(8) no . 2_545
C22 C20 3.427(7) no . 2_555
C22 C21 3.574(7) no . 2_545
C23 C20 3.536(7) no . 2_545
C23 C21 3.447(7) no . 2_545
C24 S11 3.546(5) no . 1_554
C24 C16 3.355(7) no . 2_545
C24 C17 3.556(7) no . 2_545
C24 C19 3.487(7) no . 2_545
C25 C18 3.582(8) no . 2_545
C25 C18 3.595(8) no . 2_555
C25 C21 3.542(7) no . 2_555
C26 C16 3.470(8) no . 2_555
C26 C17 3.539(8) no . 2_545
C27 C16 3.472(8) no . 2_545
C27 C17 3.403(7) no . 2_545
C28 C15 3.368(8) no . 2_545
C29 C42 3.443(9) no . 2_556
C30 C38 3.437(8) no . 2_556
C30 C40 3.435(8) no . 2_546
C30 C41 3.525(7) no . 2_556
C31 C40 3.524(8) no . 2_556
C31 C41 3.432(8) no . 2_556
C32 C36 3.483(7) no . 2_556
C32 C39 3.552(8) no . 2_556
C33 C38 3.533(8) no . 2_556
C33 C40 3.594(7) no . 2_546
C33 C41 3.541(8) no . 2_546
C34 C36 3.394(7) no . 2_546
C34 C37 3.596(7) no . 2_546
C34 C37 3.575(7) no . 2_556
C34 C39 3.590(7) no . 2_546
C35 C36 3.583(7) no . 2_546
C35 C36 3.589(7) no . 2_556
C35 C37 3.491(7) no . 2_556
C35 C39 3.518(7) no . 2_546
C36 C32 3.483(7) no . 2_546
C36 C34 3.394(7) no . 2_556
C36 C35 3.589(7) no . 2_546
C36 C35 3.583(7) no . 2_556
C37 C34 3.575(7) no . 2_546
C37 C34 3.596(7) no . 2_556
C37 C35 3.491(7) no . 2_546
C38 C30 3.437(8) no . 2_546
C38 C33 3.533(8) no . 2_546
C39 C32 3.552(8) no . 2_546
C39 C34 3.590(7) no . 2_556
C39 C35 3.518(7) no . 2_556
C40 C30 3.435(8) no . 2_556
C40 C31 3.524(8) no . 2_546
C40 C33 3.594(7) no . 2_556
C41 C30 3.525(7) no . 2_546
C41 C31 3.432(8) no . 2_546
C41 C33 3.541(8) no . 2_556
C42 C29 3.443(9) no . 2_546
C43 C56 3.429(8) no . 2_645
C44 C52 3.586(8) no . 2_655
C44 C54 3.401(8) no . 2_645
C44 C55 3.536(8) no . 2_645
C45 C54 3.565(8) no . 2_645
C45 C55 3.461(8) no . 2_655
C46 C50 3.523(8) no . 2_655
C46 C53 3.552(8) no . 2_655
C47 C52 3.525(8) no . 2_645
C47 C54 3.532(8) no . 2_645
C47 C55 3.402(8) no . 2_645
C48 C50 3.415(7) no . 2_645
C48 C51 3.558(8) no . 2_645
C48 C53 3.557(8) no . 2_645
C49 C50 3.583(7) no . 2_645
C49 C50 3.587(7) no . 2_655
C49 C51 3.464(7) no . 2_655
C49 C53 3.458(8) no . 2_645
C50 C46 3.523(8) no . 2_645
C50 C48 3.415(7) no . 2_655
C50 C49 3.587(7) no . 2_645
C50 C49 3.583(7) no . 2_655
C51 C48 3.558(8) no . 2_655
C51 C49 3.464(7) no . 2_645
C52 C44 3.586(8) no . 2_645
C52 C47 3.525(8) no . 2_655
C53 C46 3.552(8) no . 2_645
C53 C48 3.557(8) no . 2_655
C53 C49 3.458(8) no . 2_655
C54 C44 3.401(8) no . 2_655
C54 C45 3.565(8) no . 2_655
C54 C47 3.532(8) no . 2_655
C55 C44 3.536(8) no . 2_655
C55 C45 3.461(8) no . 2_645
C55 C47 3.402(8) no . 2_655
C56 C43 3.429(8) no . 2_655
N1 H3 2.5121 no . .
N2 H5 2.5844 no . .
N3 H10 2.5906 no . .
N4 H12 2.5690 no . .
N5 H17 2.5368 no . .
N6 H19 2.5923 no . .
N7 H24 2.5542 no . .
N8 H26 2.5545 no . .
N9 H31 2.5040 no . .
N10 H33 2.6009 no . .
N11 H38 2.5647 no . .
N12 H40 2.5405 no . .
N13 H45 2.5655 no . .
N14 H47 2.5710 no . .
N15 H52 2.5795 no . .
N16 H54 2.5383 no . .
C1 H3 2.6271 no . .
C1 H5 2.6629 no . .
C2 H4 3.2453 no . .
C2 H6 3.2379 no . .
C3 H5 3.2506 no . .
C4 H6 3.2416 no . .
C4 H9 2.7435 no . .
C5 H3 3.2479 no . .
C6 H4 3.2439 no . .
C6 H11 2.8195 no . .
C7 H3 3.2530 no . .
C7 H5 3.2671 no . .
C7 H9 2.6439 no . .
C7 H11 2.6750 no . .
C8 H4 2.6538 no . .
C8 H6 2.6572 no . .
C8 H10 3.2607 no . .
C8 H12 3.2495 no . .
C9 H4 2.7708 no . .
C9 H11 3.2476 no . .
C10 H12 3.2529 no . .
C11 H6 2.7865 no . .
C11 H9 3.2457 no . .
C12 H10 3.2521 no . .
C13 H9 3.2526 no . .
C13 H11 3.2518 no . .
C14 H10 2.6548 no . .
C14 H12 2.6569 no . .
C15 H17 2.6444 no . .
C15 H19 2.6607 no . .
C16 H18 3.2551 no . .
C16 H20 3.2415 no . .
C17 H19 3.2537 no . .
C18 H20 3.2450 no . .
C18 H23 2.7495 no . .
C19 H17 3.2511 no . .
C20 H18 3.2480 no . .
C20 H25 2.8067 no . .
C21 H17 3.2551 no . .
C21 H19 3.2668 no . .
C21 H23 2.6541 no . .
C21 H25 2.6678 no . .
C22 H18 2.6598 no . .
C22 H20 2.6573 no . .
C22 H24 3.2568 no . .
C22 H26 3.2458 no . .
C23 H18 2.7665 no . .
C23 H25 3.2567 no . .
C24 H26 3.2357 no . .
C25 H20 2.7824 no . .
C25 H23 3.2576 no . .
C26 H24 3.2345 no . .
C27 H23 3.2545 no . .
C27 H25 3.2362 no . .
C28 H24 2.6207 no . .
C28 H26 2.6552 no . .
C29 H31 2.6283 no . .
C29 H33 2.6657 no . .
C30 H32 3.2352 no . .
C30 H34 3.2435 no . .
C31 H33 3.2447 no . .
C32 H34 3.2440 no . .
C32 H37 2.7607 no . .
C33 H31 3.2467 no . .
C34 H32 3.2441 no . .
C34 H39 2.7861 no . .
C35 H31 3.2475 no . .
C35 H33 3.2511 no . .
C35 H37 2.6464 no . .
C35 H39 2.6700 no . .
C36 H32 2.6670 no . .
C36 H34 2.6559 no . .
C36 H38 3.2630 no . .
C36 H40 3.2394 no . .
C37 H32 2.7849 no . .
C37 H39 3.2520 no . .
C38 H40 3.2398 no . .
C39 H34 2.7626 no . .
C39 H37 3.2488 no . .
C40 H38 3.2411 no . .
C41 H37 3.2482 no . .
C41 H39 3.2516 no . .
C42 H38 2.6467 no . .
C42 H40 2.6380 no . .
C43 H45 2.6417 no . .
C43 H47 2.6345 no . .
C44 H46 3.2487 no . .
C44 H48 3.2425 no . .
C45 H47 3.2401 no . .
C46 H48 3.2358 no . .
C46 H51 2.7794 no . .
C47 H45 3.2373 no . .
C48 H46 3.2397 no . .
C48 H53 2.7541 no . .
C49 H45 3.2448 no . .
C49 H47 3.2679 no . .
C49 H51 2.6501 no . .
C49 H53 2.6488 no . .
C50 H46 2.6787 no . .
C50 H48 2.6313 no . .
C50 H52 3.2705 no . .
C50 H54 3.2335 no . .
C51 H46 2.8164 no . .
C51 H53 3.2394 no . .
C52 H54 3.2412 no . .
C53 H48 2.7267 no . .
C53 H51 3.2349 no . .
C54 H52 3.2435 no . .
C55 H51 3.2411 no . .
C55 H53 3.2410 no . .
C56 H52 2.6495 no . .
C56 H54 2.6284 no . .
H3 H4 2.2982 no . .
H4 H9 2.3661 no . .
H5 H6 2.3043 no . .
H6 H11 2.4139 no . .
H9 H10 2.2854 no . .
H11 H12 2.2902 no . .
H17 H18 2.3053 no . .
H18 H23 2.3623 no . .
H19 H20 2.3029 no . .
H20 H25 2.4139 no . .
H23 H24 2.3111 no . .
H25 H26 2.2961 no . .
H31 H32 2.2870 no . .
H32 H37 2.3744 no . .
H33 H34 2.2857 no . .
H34 H39 2.3775 no . .
H37 H38 2.3010 no . .
H39 H40 2.2972 no . .
H45 H46 2.3035 no . .
H46 H51 2.4240 no . .
H47 H48 2.3089 no . .
H48 H53 2.3353 no . .
H51 H52 2.3120 no . .
H53 H54 2.2991 no . .
S1 H33 3.2235 no . 1_655
S1 H34 2.9689 no . 1_655
S1 H37 3.3839 no . 2_646
S2 H47 3.4130 no . .
S2 H52 3.0517 no . 2_645
S3 H47 2.8578 no . 2_646
S4 H33 3.4570 no . 2_546
S4 H34 3.2513 no . 2_546
S4 H37 3.0661 no . .
S4 H38 3.2491 no . .
S5 H47 3.2073 no . .
S5 H48 2.9188 no . .
S5 H51 3.4173 no . 2_645
S6 H5 3.0501 no . .
S6 H10 3.4697 no . 2_656
S7 H10 2.7933 no . 1_454
S8 H47 3.5635 no . 2_545
S8 H48 3.2694 no . 2_545
S8 H51 3.0979 no . 1_455
S8 H52 3.2544 no . 1_455
S9 H6 3.3673 no . .
S9 H9 2.8689 no . 2_656
S9 H10 3.1719 no . 2_656
S10 H19 3.1040 no . .
S10 H24 3.4057 no . 2_555
S11 H24 2.8104 no . 1_556
S12 H5 3.2589 no . 2_556
S12 H6 3.1295 no . 2_556
S12 H9 3.3676 no . 1_455
S13 H19 3.4476 no . 1_655
S13 H20 3.2567 no . 1_655
S13 H23 3.0281 no . 2_655
S13 H24 3.2836 no . 2_655
S14 H33 2.9035 no . 1_655
S15 H38 2.9572 no . 1_554
S16 H19 3.2238 no . 2_555
S16 H20 2.9888 no . 2_555
S16 H23 3.4146 no . .
N1 H32 2.7951 no . 2_646
N1 H34 2.8924 no . 1_655
N1 H37 3.4601 no . 2_646
N4 H34 3.2589 no . 2_546
N4 H37 2.8946 no . .
N4 H39 2.8711 no . 2_546
N5 H46 2.8194 no . 2_645
N5 H48 2.8997 no . .
N5 H51 3.4114 no . 2_645
N8 H48 3.3020 no . 2_545
N8 H51 2.8901 no . 1_455
N8 H53 2.8239 no . 2_545
N9 H6 3.3674 no . .
N9 H9 2.8512 no . 2_656
N9 H11 2.8255 no . .
N12 H4 2.8726 no . 1_455
N12 H6 2.8947 no . 2_556
N12 H9 3.4205 no . 1_455
N13 H20 3.2464 no . 1_655
N13 H23 2.9101 no . 2_655
N13 H25 2.8450 no . 1_655
N16 H18 2.7976 no . .
N16 H20 2.8886 no . 2_555
N16 H23 3.4738 no . .
C2 H10 3.3991 no . 2_656
C2 H12 3.5480 no . 2_646
C3 H12 3.5134 no . 2_646
C3 H31 2.9566 no . 2_646
C3 H32 3.3903 no . 2_646
C3 H40 3.3131 no . 1_655
C4 H6 3.5808 no . 2_656
C4 H11 3.3851 no . 2_646
C4 H31 3.0698 no . 2_646
C4 H40 3.3066 no . 1_655
C5 H10 3.3426 no . 2_656
C6 H4 3.5079 no . 2_646
C6 H9 3.3568 no . 2_656
C7 H9 3.4219 no . 2_656
C7 H11 3.5598 no . 2_646
C8 H4 3.4743 no . 2_646
C8 H6 3.5827 no . 2_656
C9 H6 3.5772 no . 2_656
C10 H5 3.4928 no . 2_656
C11 H4 3.4559 no . 2_646
C11 H31 3.2202 no . .
C11 H40 3.0496 no . 2_546
C12 H3 3.4149 no . 2_646
C12 H31 3.2800 no . .
C12 H32 3.5958 no . .
C12 H39 3.2429 no . 2_546
C12 H40 3.0813 no . 2_546
C13 H3 3.4353 no . 2_646
C16 H24 3.3943 no . 2_555
C16 H26 3.5239 no . 2_545
C17 H26 3.5130 no . 2_545
C17 H45 2.9891 no . 2_645
C17 H46 3.2800 no . 2_645
C17 H54 3.2623 no . .
C18 H20 3.5036 no . 2_555
C18 H25 3.3858 no . 2_545
C18 H45 3.0292 no . 2_645
C18 H54 3.3245 no . .
C19 H24 3.3350 no . 2_555
C20 H18 3.5111 no . 2_545
C20 H23 3.3977 no . 2_555
C21 H23 3.4901 no . 2_555
C21 H25 3.5222 no . 2_545
C22 H18 3.5199 no . 2_545
C22 H20 3.4937 no . 2_555
C23 H20 3.5130 no . 2_555
C24 H19 3.5128 no . 2_555
C25 H18 3.4726 no . 2_545
C25 H45 3.2054 no . 1_455
C25 H54 3.0582 no . 2_545
C26 H17 3.3998 no . 2_545
C26 H45 3.3137 no . 1_455
C26 H53 3.3339 no . 2_545
C26 H54 3.0342 no . 2_545
C27 H17 3.4510 no . 2_545
C30 H38 3.4768 no . 2_556
C30 H40 3.4843 no . 2_546
C31 H3 3.2285 no . 2_656
C31 H11 3.2293 no . .
C31 H12 2.9820 no . .
C31 H40 3.5195 no . 2_546
C32 H3 3.2864 no . 2_656
C32 H12 2.9870 no . .
C32 H34 3.5264 no . 2_556
C32 H39 3.4364 no . 2_546
C33 H38 3.3849 no . 2_556
C34 H32 3.5420 no . 2_546
C34 H37 3.4710 no . 2_556
C35 H37 3.5679 no . 2_556
C35 H39 3.5181 no . 2_546
C36 H32 3.5394 no . 2_546
C36 H34 3.4524 no . 2_556
C37 H34 3.4653 no . 2_556
C38 H33 3.4398 no . 2_556
C39 H3 3.0799 no . 1_455
C39 H12 3.2562 no . 2_556
C39 H32 3.4284 no . 2_546
C40 H3 3.0405 no . 1_455
C40 H4 3.3744 no . 1_455
C40 H12 3.3681 no . 2_556
C40 H31 3.3808 no . 2_546
C41 H31 3.4768 no . 2_546
C41 H33 3.5218 no . 2_556
C44 H54 3.4280 no . 2_645
C45 H17 3.2602 no . 2_655
C45 H25 3.2111 no . 1_655
C45 H26 3.0397 no . 1_655
C45 H54 3.4039 no . 2_645
C46 H17 3.2275 no . 2_655
C46 H26 3.0159 no . 1_655
C46 H53 3.4760 no . 2_645
C47 H52 3.5009 no . 2_655
C48 H51 3.5195 no . 2_655
C49 H51 3.5569 no . 2_655
C49 H53 3.4919 no . 2_645
C50 H46 3.5136 no . 2_645
C50 H48 3.4478 no . 2_655
C51 H48 3.4089 no . 2_655
C51 H53 3.5541 no . 2_645
C52 H47 3.3396 no . 2_655
C53 H17 3.0825 no . .
C53 H26 3.2978 no . 2_555
C53 H46 3.3545 no . 2_645
C53 H51 3.5998 no . 2_655
C54 H17 2.9798 no . .
C54 H18 3.4244 no . .
C54 H26 3.3276 no . 2_555
C54 H45 3.5178 no . 2_645
C55 H45 3.5496 no . 2_645
C55 H47 3.4122 no . 2_655
H3 C12 3.4149 no . 2_656
H3 C13 3.4353 no . 2_656
H3 C31 3.2285 no . 2_646
H3 C32 3.2864 no . 2_646
H3 C39 3.0799 no . 1_655
H3 C40 3.0405 no . 1_655
H3 H12 3.5883 no . 2_646
H3 H12 3.5889 no . 2_656
H3 H31 2.6347 no . 2_646
H3 H32 2.7489 no . 2_646
H3 H39 2.8113 no . 1_655
H3 H40 2.7505 no . 1_655
H4 N12 2.8726 no . 1_655
H4 C6 3.5079 no . 2_656
H4 C8 3.4743 no . 2_656
H4 C11 3.4559 no . 2_656
H4 C40 3.3744 no . 1_655
H4 H6 2.9769 no . 2_656
H4 H11 3.5489 no . 2_646
H4 H31 2.8464 no . 2_646
H4 H40 2.7318 no . 1_655
H5 S6 3.0501 no . .
H5 S12 3.2589 no . 2_546
H5 C10 3.4928 no . 2_646
H5 H10 3.5054 no . 2_656
H6 S9 3.3673 no . .
H6 S12 3.1295 no . 2_546
H6 N9 3.3674 no . .
H6 N12 2.8947 no . 2_546
H6 C4 3.5808 no . 2_646
H6 C8 3.5827 no . 2_646
H6 C9 3.5772 no . 2_646
H6 H4 2.9769 no . 2_646
H6 H9 3.5016 no . 2_656
H6 H40 3.5251 no . 2_546
H9 S9 2.8689 no . 2_646
H9 S12 3.3676 no . 1_655
H9 N9 2.8512 no . 2_646
H9 N12 3.4205 no . 1_655
H9 C6 3.3568 no . 2_646
H9 C7 3.4219 no . 2_646
H9 H6 3.5016 no . 2_646
H9 H11 3.1071 no . 2_646
H10 S6 3.4697 no . 2_646
H10 S7 2.7933 no . 1_656
H10 S9 3.1719 no . 2_646
H10 C2 3.3991 no . 2_646
H10 C5 3.3426 no . 2_646
H10 H5 3.5054 no . 2_646
H11 N9 2.8255 no . .
H11 C4 3.3851 no . 2_656
H11 C7 3.5598 no . 2_656
H11 C31 3.2293 no . .
H11 H4 3.5489 no . 2_656
H11 H9 3.1071 no . 2_656
H11 H31 2.6276 no . .
H11 H40 2.7905 no . 2_546
H12 C2 3.5480 no . 2_656
H12 C3 3.5134 no . 2_656
H12 C31 2.9820 no . .
H12 C32 2.9870 no . .
H12 C39 3.2562 no . 2_546
H12 C40 3.3681 no . 2_546
H12 H3 3.5889 no . 2_646
H12 H3 3.5883 no . 2_656
H12 H31 2.7482 no . .
H12 H32 2.7441 no . .
H12 H37 3.5529 no . .
H12 H39 2.6444 no . 2_546
H12 H40 2.8573 no . 2_546
H17 C26 3.3998 no . 2_555
H17 C27 3.4510 no . 2_555
H17 C45 3.2602 no . 2_645
H17 C46 3.2275 no . 2_645
H17 C53 3.0825 no . .
H17 C54 2.9798 no . .
H17 H26 3.5600 no . 2_555
H17 H45 2.7196 no . 2_645
H17 H46 2.6470 no . 2_645
H17 H53 2.8480 no . .
H17 H54 2.6741 no . .
H18 N16 2.7976 no . .
H18 C20 3.5111 no . 2_555
H18 C22 3.5199 no . 2_555
H18 C25 3.4726 no . 2_555
H18 C54 3.4244 no . .
H18 H20 2.9296 no . 2_555
H18 H25 3.5614 no . 2_545
H18 H45 2.7929 no . 2_645
H18 H54 2.7974 no . .
H19 S10 3.1040 no . .
H19 S13 3.4476 no . 1_455
H19 S16 3.2238 no . 2_545
H19 C24 3.5128 no . 2_545
H19 H24 3.4611 no . 2_555
H20 S13 3.2567 no . 1_455
H20 S16 2.9888 no . 2_545
H20 N13 3.2464 no . 1_455
H20 N16 2.8886 no . 2_545
H20 C18 3.5036 no . 2_545
H20 C22 3.4937 no . 2_545
H20 C23 3.5130 no . 2_545
H20 H18 2.9296 no . 2_545
H20 H23 3.5518 no . 2_555
H23 S13 3.0281 no . 2_645
H23 S16 3.4146 no . .
H23 N13 2.9101 no . 2_645
H23 N16 3.4738 no . .
H23 C20 3.3977 no . 2_545
H23 C21 3.4901 no . 2_545
H23 H20 3.5518 no . 2_545
H23 H25 3.1257 no . 2_545
H24 S10 3.4057 no . 2_545
H24 S11 2.8104 no . 1_554
H24 S13 3.2836 no . 2_645
H24 C16 3.3943 no . 2_545
H24 C19 3.3350 no . 2_545
H24 H19 3.4611 no . 2_545
H25 N13 2.8450 no . 1_455
H25 C18 3.3858 no . 2_555
H25 C21 3.5222 no . 2_555
H25 C45 3.2111 no . 1_455
H25 H18 3.5614 no . 2_555
H25 H23 3.1257 no . 2_555
H25 H45 2.5865 no . 1_455
H25 H54 2.8068 no . 2_545
H26 C16 3.5239 no . 2_555
H26 C17 3.5130 no . 2_555
H26 C45 3.0397 no . 1_455
H26 C46 3.0159 no . 1_455
H26 C53 3.2978 no . 2_545
H26 C54 3.3276 no . 2_545
H26 H17 3.5600 no . 2_545
H26 H45 2.7995 no . 1_455
H26 H46 2.7778 no . 1_455
H26 H51 3.5001 no . 1_455
H26 H53 2.7194 no . 2_545
H26 H54 2.7735 no . 2_545
H31 C3 2.9566 no . 2_656
H31 C4 3.0698 no . 2_656
H31 C11 3.2202 no . .
H31 C12 3.2800 no . .
H31 C40 3.3808 no . 2_556
H31 C41 3.4768 no . 2_556
H31 H3 2.6347 no . 2_656
H31 H4 2.8464 no . 2_656
H31 H11 2.6276 no . .
H31 H12 2.7482 no . .
H31 H40 3.5065 no . 2_556
H32 N1 2.7951 no . 2_656
H32 C3 3.3903 no . 2_656
H32 C12 3.5958 no . .
H32 C34 3.5420 no . 2_556
H32 C36 3.5394 no . 2_556
H32 C39 3.4284 no . 2_556
H32 H3 2.7489 no . 2_656
H32 H12 2.7441 no . .
H32 H34 2.9528 no . 2_556
H32 H39 3.5445 no . 2_556
H33 S1 3.2235 no . 1_455
H33 S4 3.4570 no . 2_556
H33 S14 2.9035 no . 1_455
H33 C38 3.4398 no . 2_546
H33 C41 3.5218 no . 2_546
H33 H38 3.5102 no . 2_556
H34 S1 2.9689 no . 1_455
H34 S4 3.2513 no . 2_556
H34 N1 2.8924 no . 1_455
H34 N4 3.2589 no . 2_556
H34 C32 3.5264 no . 2_546
H34 C36 3.4524 no . 2_546
H34 C37 3.4653 no . 2_546
H34 H32 2.9528 no . 2_546
H34 H37 3.5756 no . 2_546
H34 H37 3.5950 no . 2_556
H37 S1 3.3839 no . 2_656
H37 S4 3.0661 no . .
H37 N1 3.4601 no . 2_656
H37 N4 2.8946 no . .
H37 C34 3.4710 no . 2_546
H37 C35 3.5679 no . 2_546
H37 H12 3.5529 no . .
H37 H34 3.5950 no . 2_546
H37 H34 3.5756 no . 2_556
H37 H39 3.1527 no . 2_546
H38 S4 3.2491 no . .
H38 S15 2.9572 no . 1_556
H38 C30 3.4768 no . 2_546
H38 C33 3.3849 no . 2_546
H38 H33 3.5102 no . 2_546
H39 N4 2.8711 no . 2_556
H39 C12 3.2429 no . 2_556
H39 C32 3.4364 no . 2_556
H39 C35 3.5181 no . 2_556
H39 H3 2.8113 no . 1_455
H39 H12 2.6444 no . 2_556
H39 H32 3.5445 no . 2_546
H39 H37 3.1527 no . 2_556
H40 C3 3.3131 no . 1_455
H40 C4 3.3066 no . 1_455
H40 C11 3.0496 no . 2_556
H40 C12 3.0813 no . 2_556
H40 C30 3.4843 no . 2_556
H40 C31 3.5195 no . 2_556
H40 H3 2.7505 no . 1_455
H40 H4 2.7318 no . 1_455
H40 H6 3.5251 no . 2_556
H40 H11 2.7905 no . 2_556
H40 H12 2.8573 no . 2_556
H40 H31 3.5065 no . 2_546
H45 C17 2.9891 no . 2_655
H45 C18 3.0292 no . 2_655
H45 C25 3.2054 no . 1_655
H45 C26 3.3137 no . 1_655
H45 C54 3.5178 no . 2_655
H45 C55 3.5496 no . 2_655
H45 H17 2.7196 no . 2_655
H45 H18 2.7929 no . 2_655
H45 H25 2.5865 no . 1_655
H45 H26 2.7995 no . 1_655
H45 H54 3.5508 no . 2_645
H46 N5 2.8194 no . 2_655
H46 C17 3.2800 no . 2_655
H46 C50 3.5136 no . 2_655
H46 C53 3.3545 no . 2_655
H46 H17 2.6470 no . 2_655
H46 H26 2.7778 no . 1_655
H46 H48 3.0519 no . 2_655
H46 H53 3.4962 no . 2_655
H47 S2 3.4130 no . .
H47 S3 2.8578 no . 2_656
H47 S5 3.2073 no . .
H47 S8 3.5635 no . 2_555
H47 C52 3.3396 no . 2_645
H47 C55 3.4122 no . 2_645
H47 H52 3.4949 no . 2_645
H48 S5 2.9188 no . .
H48 S8 3.2694 no . 2_555
H48 N5 2.8997 no . .
H48 N8 3.3020 no . 2_555
H48 C50 3.4478 no . 2_645
H48 C51 3.4089 no . 2_645
H48 H46 3.0519 no . 2_645
H48 H51 3.5609 no . 2_645
H51 S5 3.4173 no . 2_655
H51 S8 3.0979 no . 1_655
H51 N5 3.4114 no . 2_655
H51 N8 2.8901 no . 1_655
H51 C48 3.5195 no . 2_645
H51 C49 3.5569 no . 2_645
H51 C53 3.5998 no . 2_645
H51 H26 3.5001 no . 1_655
H51 H48 3.5609 no . 2_655
H51 H53 3.0044 no . 2_645
H52 S2 3.0517 no . 2_655
H52 S8 3.2544 no . 1_655
H52 C47 3.5009 no . 2_645
H52 H47 3.4949 no . 2_655
H53 N8 2.8239 no . 2_555
H53 C26 3.3339 no . 2_555
H53 C46 3.4760 no . 2_655
H53 C49 3.4919 no . 2_655
H53 C51 3.5541 no . 2_655
H53 H17 2.8480 no . .
H53 H26 2.7194 no . 2_555
H53 H46 3.4962 no . 2_645
H53 H51 3.0044 no . 2_655
H54 C17 3.2623 no . .
H54 C18 3.3245 no . .
H54 C25 3.0582 no . 2_555
H54 C26 3.0342 no . 2_555
H54 C44 3.4280 no . 2_655
H54 C45 3.4039 no . 2_655
H54 H17 2.6741 no . .
H54 H18 2.7974 no . .
H54 H25 2.8068 no . 2_555
H54 H26 2.7735 no . 2_555
H54 H45 3.5508 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 0.5(4) no . . . .
N1 S1 S2 N2 0.3(2) no . . . .
S1 S2 N2 C1 -1.1(4) no . . . .
S4 S3 N3 C14 -1.1(4) no . . . .
N3 S3 S4 N4 0.5(2) no . . . .
S3 S4 N4 C14 0.3(4) no . . . .
S6 S5 N5 C15 0.7(4) no . . . .
N5 S5 S6 N6 -1.1(2) no . . . .
S5 S6 N6 C15 1.4(4) no . . . .
S8 S7 N7 C28 -0.3(4) no . . . .
N7 S7 S8 N8 -0.4(2) no . . . .
S7 S8 N8 C28 1.0(4) no . . . .
S10 S9 N9 C29 0.7(4) no . . . .
N9 S9 S10 N10 0.4(3) no . . . .
S9 S10 N10 C29 -1.4(4) no . . . .
S12 S11 N11 C42 -1.7(4) no . . . .
N11 S11 S12 N12 1.1(3) no . . . .
S11 S12 N12 C42 -0.4(4) no . . . .
S14 S13 N13 C43 0.7(5) no . . . .
N13 S13 S14 N14 -0.7(3) no . . . .
S13 S14 N14 C43 0.7(5) no . . . .
S16 S15 N15 C56 1.7(5) no . . . .
N15 S15 S16 N16 -1.6(3) no . . . .
S15 S16 N16 C56 1.4(4) no . . . .
S1 N1 C1 N2 -1.6(7) no . . . .
S1 N1 C1 C2 179.0(4) no . . . .
S2 N2 C1 N1 1.8(7) no . . . .
S2 N2 C1 C2 -178.7(4) no . . . .
S3 N3 C14 N4 1.6(7) no . . . .
S3 N3 C14 C13 -179.5(4) no . . . .
S4 N4 C14 N3 -1.2(7) no . . . .
S4 N4 C14 C13 179.9(4) no . . . .
S5 N5 C15 N6 0.2(7) no . . . .
S5 N5 C15 C16 179.0(4) no . . . .
S6 N6 C15 N5 -1.3(7) no . . . .
S6 N6 C15 C16 179.9(4) no . . . .
S7 N7 C28 N8 1.1(7) no . . . .
S7 N7 C28 C27 179.8(3) no . . . .
S8 N8 C28 N7 -1.5(7) no . . . .
S8 N8 C28 C27 179.8(3) no . . . .
S9 N9 C29 N10 -1.9(8) no . . . .
S9 N9 C29 C30 179.6(4) no . . . .
S10 N10 C29 N9 2.3(8) no . . . .
S10 N10 C29 C30 -179.3(4) no . . . .
S11 N11 C42 N12 1.8(7) no . . . .
S11 N11 C42 C41 -177.4(4) no . . . .
S12 N12 C42 N11 -0.7(7) no . . . .
S12 N12 C42 C41 178.5(4) no . . . .
S13 N13 C43 N14 -0.4(8) no . . . .
S13 N13 C43 C44 178.6(4) no . . . .
S14 N14 C43 N13 -0.4(8) no . . . .
S14 N14 C43 C44 -179.3(4) no . . . .
S15 N15 C56 N16 -1.1(7) no . . . .
S15 N15 C56 C55 178.6(4) no . . . .
S16 N16 C56 N15 -0.5(7) no . . . .
S16 N16 C56 C55 179.8(4) no . . . .
N1 C1 C2 C3 17.0(7) no . . . .
N1 C1 C2 C5 -161.5(5) no . . . .
N2 C1 C2 C3 -162.5(5) no . . . .
N2 C1 C2 C5 19.0(7) no . . . .
C1 C2 C3 C4 -179.7(4) no . . . .
C1 C2 C5 C6 -179.9(4) no . . . .
C3 C2 C5 C6 1.5(7) no . . . .
C5 C2 C3 C4 -1.0(8) no . . . .
C2 C3 C4 C7 0.5(8) no . . . .
C3 C4 C7 C6 -0.5(7) no . . . .
C3 C4 C7 C8 177.8(5) no . . . .
C2 C5 C6 C7 -1.6(8) no . . . .
C5 C6 C7 C4 1.0(7) no . . . .
C5 C6 C7 C8 -177.2(4) no . . . .
C4 C7 C8 C9 -38.9(7) no . . . .
C4 C7 C8 C11 145.1(5) no . . . .
C6 C7 C8 C9 139.3(5) no . . . .
C6 C7 C8 C11 -36.7(7) no . . . .
C7 C8 C9 C10 -176.5(4) no . . . .
C7 C8 C11 C12 176.1(4) no . . . .
C9 C8 C11 C12 0.0(7) no . . . .
C11 C8 C9 C10 -0.3(7) no . . . .
C8 C9 C10 C13 1.1(7) no . . . .
C9 C10 C13 C12 -1.6(7) no . . . .
C9 C10 C13 C14 175.4(4) no . . . .
C8 C11 C12 C13 -0.6(8) no . . . .
C11 C12 C13 C10 1.4(7) no . . . .
C11 C12 C13 C14 -175.7(4) no . . . .
C10 C13 C14 N3 20.7(8) no . . . .
C10 C13 C14 N4 -160.4(5) no . . . .
C12 C13 C14 N3 -162.3(5) no . . . .
C12 C13 C14 N4 16.6(8) no . . . .
N5 C15 C16 C17 -16.1(7) no . . . .
N5 C15 C16 C19 161.4(5) no . . . .
N6 C15 C16 C17 162.7(5) no . . . .
N6 C15 C16 C19 -19.7(8) no . . . .
C15 C16 C17 C18 178.4(4) no . . . .
C15 C16 C19 C20 -178.2(4) no . . . .
C17 C16 C19 C20 -0.6(8) no . . . .
C19 C16 C17 C18 0.9(8) no . . . .
C16 C17 C18 C21 -0.1(8) no . . . .
C17 C18 C21 C20 -0.9(7) no . . . .
C17 C18 C21 C22 -178.1(4) no . . . .
C16 C19 C20 C21 -0.3(8) no . . . .
C19 C20 C21 C18 1.1(7) no . . . .
C19 C20 C21 C22 178.3(5) no . . . .
C18 C21 C22 C23 37.9(7) no . . . .
C18 C21 C22 C25 -144.7(5) no . . . .
C20 C21 C22 C23 -139.3(5) no . . . .
C20 C21 C22 C25 38.2(7) no . . . .
C21 C22 C23 C24 176.9(4) no . . . .
C21 C22 C25 C26 -177.4(4) no . . . .
C23 C22 C25 C26 0.1(7) no . . . .
C25 C22 C23 C24 -0.6(7) no . . . .
C22 C23 C24 C27 0.1(7) no . . . .
C23 C24 C27 C26 0.9(7) no . . . .
C23 C24 C27 C28 -176.7(4) no . . . .
C22 C25 C26 C27 0.9(8) no . . . .
C25 C26 C27 C24 -1.4(8) no . . . .
C25 C26 C27 C28 176.1(5) no . . . .
C24 C27 C28 N7 -18.7(7) no . . . .
C24 C27 C28 N8 160.0(5) no . . . .
C26 C27 C28 N7 163.8(5) no . . . .
C26 C27 C28 N8 -17.5(7) no . . . .
N9 C29 C30 C31 15.3(8) no . . . .
N9 C29 C30 C33 -164.5(5) no . . . .
N10 C29 C30 C31 -163.2(5) no . . . .
N10 C29 C30 C33 17.1(8) no . . . .
C29 C30 C31 C32 -178.9(5) no . . . .
C29 C30 C33 C34 179.5(5) no . . . .
C31 C30 C33 C34 -0.3(8) no . . . .
C33 C30 C31 C32 0.9(8) no . . . .
C30 C31 C32 C35 -0.7(8) no . . . .
C31 C32 C35 C34 -0.0(8) no . . . .
C31 C32 C35 C36 178.8(5) no . . . .
C30 C33 C34 C35 -0.4(8) no . . . .
C33 C34 C35 C32 0.6(7) no . . . .
C33 C34 C35 C36 -178.2(4) no . . . .
C32 C35 C36 C37 -38.7(7) no . . . .
C32 C35 C36 C39 145.1(5) no . . . .
C34 C35 C36 C37 140.0(5) no . . . .
C34 C35 C36 C39 -36.2(7) no . . . .
C35 C36 C37 C38 -176.1(4) no . . . .
C35 C36 C39 C40 177.4(4) no . . . .
C37 C36 C39 C40 1.1(7) no . . . .
C39 C36 C37 C38 0.3(7) no . . . .
C36 C37 C38 C41 -1.5(7) no . . . .
C37 C38 C41 C40 1.4(7) no . . . .
C37 C38 C41 C42 177.9(4) no . . . .
C36 C39 C40 C41 -1.2(8) no . . . .
C39 C40 C41 C38 -0.0(7) no . . . .
C39 C40 C41 C42 -176.5(4) no . . . .
C38 C41 C42 N11 17.9(8) no . . . .
C38 C41 C42 N12 -161.4(5) no . . . .
C40 C41 C42 N11 -165.7(5) no . . . .
C40 C41 C42 N12 15.0(8) no . . . .
N13 C43 C44 C45 -16.0(8) no . . . .
N13 C43 C44 C47 159.4(5) no . . . .
N14 C43 C44 C45 163.0(5) no . . . .
N14 C43 C44 C47 -21.6(8) no . . . .
C43 C44 C45 C46 176.1(5) no . . . .
C43 C44 C47 C48 -175.6(5) no . . . .
C45 C44 C47 C48 -0.2(8) no . . . .
C47 C44 C45 C46 0.8(8) no . . . .
C44 C45 C46 C49 -1.7(8) no . . . .
C45 C46 C49 C48 2.0(8) no . . . .
C45 C46 C49 C50 -176.3(5) no . . . .
C44 C47 C48 C49 0.6(8) no . . . .
C47 C48 C49 C46 -1.4(7) no . . . .
C47 C48 C49 C50 176.8(5) no . . . .
C46 C49 C50 C51 38.3(7) no . . . .
C46 C49 C50 C53 -144.3(5) no . . . .
C48 C49 C50 C51 -139.9(5) no . . . .
C48 C49 C50 C53 37.5(7) no . . . .
C49 C50 C51 C52 177.9(4) no . . . .
C49 C50 C53 C54 -178.3(4) no . . . .
C51 C50 C53 C54 -0.9(8) no . . . .
C53 C50 C51 C52 0.4(8) no . . . .
C50 C51 C52 C55 -0.3(8) no . . . .
C51 C52 C55 C54 0.5(8) no . . . .
C51 C52 C55 C56 -178.8(5) no . . . .
C50 C53 C54 C55 1.1(8) no . . . .
C53 C54 C55 C52 -1.0(8) no . . . .
C53 C54 C55 C56 178.4(5) no . . . .
C52 C55 C56 N15 -18.6(8) no . . . .
C52 C55 C56 N16 161.1(5) no . . . .
C54 C55 C56 N15 162.1(5) no . . . .
C54 C55 C56 N16 -18.3(7) no . . . .
