#------------------------------------------------------------------------------
#$Date: 2019-10-04 11:24:00 +0300 (Fri, 04 Oct 2019) $
#$Revision: 219097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234383.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_7234383
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                 107.761(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   15.606(3)
_cell_length_b                   7.2187(14)
_cell_length_c                   25.570(6)
_cell_measurement_reflns_used    5890
_cell_measurement_temperature    340
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     2743.3(10)
_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      340
_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  0.0268
_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            22169
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.746
_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         0.290
_refine_diff_density_min         -0.390
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5297 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.06(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     794
_refine_ls_number_reflns         12017
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0543P)²+0.3935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                7118
_reflns_number_total             12017
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7968.cif
_cod_data_source_block           340K
_cod_database_code               7234383
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 0.78681(7) -0.0108(3) 0.32220(5) 0.0458(4) Uani 1.0 2 d . . .
S2 S 0.66422(7) -0.0208(3) 0.26054(5) 0.0513(4) Uani 1.0 2 d . . .
S3 S 0.33094(7) -0.0613(3) 0.74132(5) 0.0475(4) Uani 1.0 2 d . . .
S4 S 0.20822(7) -0.0482(3) 0.67965(5) 0.0530(4) Uani 1.0 2 d . . .
S5 S 0.46450(7) 0.11910(17) 0.17687(4) 0.0447(4) Uani 1.0 2 d . . .
S6 S 0.40365(7) 0.10848(19) 0.23853(4) 0.0491(4) Uani 1.0 2 d . . .
S7 S -0.41049(7) 0.06052(19) -0.24204(4) 0.0428(3) Uani 1.0 2 d . . .
S8 S -0.47169(7) 0.07399(19) -0.18048(4) 0.0462(4) Uani 1.0 2 d . . .
S9 S 0.28897(8) 0.2384(4) 0.32295(4) 0.0556(5) Uani 1.0 2 d . . .
S10 S 0.16649(9) 0.2259(4) 0.26131(4) 0.0560(4) Uani 1.0 2 d . . .
S11 S -0.16670(8) 0.1945(4) 0.74207(4) 0.0514(4) Uani 1.0 2 d . . .
S12 S -0.28923(8) 0.2079(4) 0.68057(4) 0.0508(4) Uani 1.0 2 d . . .
S13 S 0.96903(10) 0.3442(5) 0.17836(6) 0.0654(4) Uani 1.0 2 d . . .
S14 S 0.90816(9) 0.3304(5) 0.23989(5) 0.0604(4) Uani 1.0 2 d . . .
S15 S 0.09423(9) 0.3387(5) -0.24082(5) 0.0585(4) Uani 1.0 2 d . . .
S16 S 0.03316(10) 0.3501(5) -0.17943(5) 0.0540(4) Uani 1.0 2 d . . .
N1 N 0.7424(2) 0.0010(5) 0.37235(13) 0.0414(9) Uani 1.0 2 d . . .
N2 N 0.6047(2) -0.0084(6) 0.30287(12) 0.0427(9) Uani 1.0 2 d . . .
N3 N 0.3904(2) -0.0372(5) 0.69930(12) 0.0393(8) Uani 1.0 2 d . . .
N4 N 0.2521(2) -0.0250(6) 0.63002(13) 0.0440(9) Uani 1.0 2 d . . .
N5 N 0.3701(2) 0.1297(5) 0.12700(12) 0.0397(9) Uani 1.0 2 d . . .
N6 N 0.3013(2) 0.1203(5) 0.19635(12) 0.0427(9) Uani 1.0 2 d . . .
N7 N -0.3090(2) 0.0854(5) -0.20018(12) 0.0392(8) Uani 1.0 2 d . . .
N8 N -0.3786(2) 0.0993(5) -0.13090(12) 0.0389(9) Uani 1.0 2 d . . .
N9 N 0.2444(3) 0.2500(6) 0.37243(12) 0.0456(10) Uani 1.0 2 d . . .
N10 N 0.1064(3) 0.2372(6) 0.30351(12) 0.0473(10) Uani 1.0 2 d . . .
N11 N -0.1067(3) 0.2168(6) 0.70020(12) 0.0448(9) Uani 1.0 2 d . . .
N12 N -0.2450(3) 0.2299(6) 0.63110(12) 0.0426(9) Uani 1.0 2 d . . .
N13 N 0.8750(3) 0.3624(7) 0.12877(13) 0.0511(11) Uani 1.0 2 d . . .
N14 N 0.8062(3) 0.3485(7) 0.19787(13) 0.0464(9) Uani 1.0 2 d . . .
N15 N 0.1961(3) 0.3564(7) -0.19893(13) 0.0474(10) Uani 1.0 2 d . . .
N16 N 0.1275(3) 0.3662(6) -0.12966(13) 0.0445(10) Uani 1.0 2 d . . .
C1 C 0.6517(3) -0.0006(6) 0.35581(15) 0.0323(9) Uani 1.0 2 d . . .
C2 C 0.6055(3) 0.0091(5) 0.39804(14) 0.0279(8) Uani 1.0 2 d . . .
C3 C 0.6523(3) 0.0631(5) 0.45162(13) 0.0287(8) Uani 1.0 2 d . . .
C4 C 0.6099(3) 0.0687(5) 0.49117(13) 0.0282(8) Uani 1.0 2 d . . .
C5 C 0.5148(3) -0.0424(5) 0.38524(14) 0.0311(8) Uani 1.0 2 d . . .
C6 C 0.4724(3) -0.0362(5) 0.42537(13) 0.0296(8) Uani 1.0 2 d . . .
C7 C 0.5193(3) 0.0189(4) 0.47920(13) 0.0245(8) Uani 1.0 2 d . . .
C8 C 0.4738(3) 0.0177(4) 0.52208(13) 0.0242(8) Uani 1.0 2 d . . .
C9 C 0.5212(3) -0.0408(5) 0.57549(13) 0.0286(8) Uani 1.0 2 d . . .
C10 C 0.4795(3) -0.0521(5) 0.61555(14) 0.0303(8) Uani 1.0 2 d . . .
C11 C 0.3837(3) 0.0684(5) 0.51107(13) 0.0277(8) Uani 1.0 2 d . . .
C12 C 0.3420(3) 0.0600(5) 0.55101(14) 0.0302(8) Uani 1.0 2 d . . .
C13 C 0.3887(3) -0.0012(5) 0.60391(14) 0.0292(8) Uani 1.0 2 d . . .
C14 C 0.3424(3) -0.0220(6) 0.64641(14) 0.0330(9) Uani 1.0 2 d . . .
C15 C 0.2959(3) 0.1268(6) 0.14324(14) 0.0337(9) Uani 1.0 2 d . . .
C16 C 0.2072(3) 0.1345(5) 0.10125(14) 0.0288(8) Uani 1.0 2 d . . .
C17 C 0.2001(3) 0.1901(5) 0.04806(13) 0.0303(8) Uani 1.0 2 d . . .
C18 C 0.1181(3) 0.1935(5) 0.00793(12) 0.0298(8) Uani 1.0 2 d . . .
C19 C 0.1295(3) 0.0828(5) 0.11313(14) 0.0329(9) Uani 1.0 2 d . . .
C20 C 0.0474(3) 0.0892(5) 0.07351(13) 0.0305(8) Uani 1.0 2 d . . .
C21 C 0.0395(3) 0.1434(5) 0.01962(12) 0.0243(7) Uani 1.0 2 d . . .
C22 C -0.0481(3) 0.1421(5) -0.02322(13) 0.0248(8) Uani 1.0 2 d . . .
C23 C -0.0555(3) 0.0845(5) -0.07680(13) 0.0300(8) Uani 1.0 2 d . . .
C24 C -0.1369(3) 0.0727(6) -0.11653(14) 0.0323(8) Uani 1.0 2 d . . .
C25 C -0.1273(3) 0.1919(5) -0.01212(12) 0.0310(8) Uani 1.0 2 d . . .
C26 C -0.2092(3) 0.1841(6) -0.05266(13) 0.0322(9) Uani 1.0 2 d . . .
C27 C -0.2158(3) 0.1222(5) -0.10547(14) 0.0282(8) Uani 1.0 2 d . . .
C28 C -0.3045(3) 0.1001(5) -0.14716(14) 0.0334(9) Uani 1.0 2 d . . .
C29 C 0.1549(3) 0.2470(6) 0.35689(15) 0.0350(9) Uani 1.0 2 d . . .
C30 C 0.1085(3) 0.2559(5) 0.39858(14) 0.0285(8) Uani 1.0 2 d . . .
C31 C 0.1542(3) 0.3146(6) 0.45168(14) 0.0324(8) Uani 1.0 2 d . . .
C32 C 0.1122(3) 0.3189(6) 0.49179(14) 0.0323(8) Uani 1.0 2 d . . .
C33 C 0.0186(3) 0.2045(5) 0.38646(13) 0.0316(8) Uani 1.0 2 d . . .
C34 C -0.0240(3) 0.2127(5) 0.42683(13) 0.0315(8) Uani 1.0 2 d . . .
C35 C 0.0227(3) 0.2687(4) 0.48058(13) 0.0262(8) Uani 1.0 2 d . . .
C36 C -0.0230(3) 0.2678(5) 0.52331(14) 0.0277(8) Uani 1.0 2 d . . .
C37 C 0.0238(3) 0.2106(5) 0.57691(13) 0.0299(8) Uani 1.0 2 d . . .
C38 C -0.0191(3) 0.2004(5) 0.61688(13) 0.0311(8) Uani 1.0 2 d . . .
C39 C -0.1128(3) 0.3162(6) 0.51214(14) 0.0322(8) Uani 1.0 2 d . . .
C40 C -0.1550(3) 0.3101(6) 0.55257(14) 0.0324(9) Uani 1.0 2 d . . .
C41 C -0.1091(3) 0.2497(5) 0.60524(13) 0.0268(8) Uani 1.0 2 d . . .
C42 C -0.1551(3) 0.2324(6) 0.64696(14) 0.0343(9) Uani 1.0 2 d . . .
C43 C 0.8007(3) 0.3643(6) 0.14449(15) 0.0341(9) Uani 1.0 2 d . . .
C44 C 0.7134(3) 0.3763(5) 0.10251(14) 0.0289(8) Uani 1.0 2 d . . .
C45 C 0.7070(3) 0.4373(5) 0.04957(14) 0.0309(8) Uani 1.0 2 d . . .
C46 C 0.6249(3) 0.4451(5) 0.00965(14) 0.0313(8) Uani 1.0 2 d . . .
C47 C 0.6345(3) 0.3258(6) 0.11445(13) 0.0302(8) Uani 1.0 2 d . . .
C48 C 0.5520(3) 0.3343(6) 0.07392(13) 0.0281(8) Uani 1.0 2 d . . .
C49 C 0.5463(3) 0.3939(5) 0.02072(13) 0.0272(8) Uani 1.0 2 d . . .
C50 C 0.4569(3) 0.3937(4) -0.02233(13) 0.0259(8) Uani 1.0 2 d . . .
C51 C 0.4507(3) 0.3366(6) -0.07605(13) 0.0306(8) Uani 1.0 2 d . . .
C52 C 0.3679(3) 0.3294(6) -0.11583(13) 0.0301(8) Uani 1.0 2 d . . .
C53 C 0.3782(3) 0.4435(5) -0.01058(14) 0.0311(8) Uani 1.0 2 d . . .
C54 C 0.2959(3) 0.4365(5) -0.05056(14) 0.0308(8) Uani 1.0 2 d . . .
C55 C 0.2893(3) 0.3783(5) -0.10357(14) 0.0284(8) Uani 1.0 2 d . . .
C56 C 0.2016(3) 0.3682(6) -0.14560(14) 0.0334(9) Uani 1.0 2 d . . .
H3 H 0.7127 0.0955 0.4605 0.0345 Uiso 1.0 2 calc R . .
H4 H 0.6417 0.1063 0.5266 0.0339 Uiso 1.0 2 calc R . .
H5 H 0.4834 -0.0806 0.3499 0.0373 Uiso 1.0 2 calc R . .
H6 H 0.4120 -0.0688 0.4166 0.0355 Uiso 1.0 2 calc R . .
H9 H 0.5817 -0.0724 0.5838 0.0343 Uiso 1.0 2 calc R . .
H10 H 0.5114 -0.0935 0.6505 0.0364 Uiso 1.0 2 calc R . .
H11 H 0.3514 0.1086 0.4760 0.0333 Uiso 1.0 2 calc R . .
H12 H 0.2820 0.0954 0.5429 0.0363 Uiso 1.0 2 calc R . .
H17 H 0.2515 0.2256 0.0395 0.0364 Uiso 1.0 2 calc R . .
H18 H 0.1150 0.2296 -0.0275 0.0357 Uiso 1.0 2 calc R . .
H19 H 0.1332 0.0433 0.1484 0.0394 Uiso 1.0 2 calc R . .
H20 H -0.0041 0.0569 0.0825 0.0366 Uiso 1.0 2 calc R . .
H23 H -0.0036 0.0536 -0.0855 0.0359 Uiso 1.0 2 calc R . .
H24 H -0.1396 0.0310 -0.1514 0.0388 Uiso 1.0 2 calc R . .
H25 H -0.1247 0.2307 0.0230 0.0372 Uiso 1.0 2 calc R . .
H26 H -0.2609 0.2207 -0.0447 0.0386 Uiso 1.0 2 calc R . .
H31 H 0.2140 0.3514 0.4601 0.0388 Uiso 1.0 2 calc R . .
H32 H 0.1445 0.3563 0.5271 0.0388 Uiso 1.0 2 calc R . .
H33 H -0.0131 0.1646 0.3513 0.0380 Uiso 1.0 2 calc R . .
H34 H -0.0844 0.1806 0.4181 0.0378 Uiso 1.0 2 calc R . .
H37 H 0.0843 0.1791 0.5857 0.0358 Uiso 1.0 2 calc R . .
H38 H 0.0127 0.1601 0.6520 0.0373 Uiso 1.0 2 calc R . .
H39 H -0.1453 0.3535 0.4769 0.0386 Uiso 1.0 2 calc R . .
H40 H -0.2148 0.3469 0.5443 0.0389 Uiso 1.0 2 calc R . .
H45 H 0.7587 0.4729 0.0413 0.0371 Uiso 1.0 2 calc R . .
H46 H 0.6219 0.4854 -0.0254 0.0375 Uiso 1.0 2 calc R . .
H47 H 0.6377 0.2866 0.1496 0.0363 Uiso 1.0 2 calc R . .
H48 H 0.5000 0.3004 0.0821 0.0337 Uiso 1.0 2 calc R . .
H51 H 0.5023 0.3038 -0.0847 0.0367 Uiso 1.0 2 calc R . .
H52 H 0.3643 0.2916 -0.1512 0.0361 Uiso 1.0 2 calc R . .
H53 H 0.3815 0.4818 0.0247 0.0373 Uiso 1.0 2 calc R . .
H54 H 0.2443 0.4710 -0.0421 0.0369 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 94.86(12) yes . . .
S1 S2 N2 94.22(12) yes . . .
S4 S3 N3 94.19(12) yes . . .
S3 S4 N4 94.98(12) yes . . .
S6 S5 N5 94.73(14) yes . . .
S5 S6 N6 94.49(14) yes . . .
S8 S7 N7 94.40(14) yes . . .
S7 S8 N8 95.05(14) yes . . .
S10 S9 N9 94.58(13) yes . . .
S9 S10 N10 94.44(12) yes . . .
S12 S11 N11 94.53(12) yes . . .
S11 S12 N12 94.74(13) yes . . .
S14 S13 N13 94.70(17) yes . . .
S13 S14 N14 94.41(15) yes . . .
S16 S15 N15 94.63(15) yes . . .
S15 S16 N16 94.58(16) yes . . .
S1 N1 C1 114.1(3) yes . . .
S2 N2 C1 115.4(3) yes . . .
S3 N3 C14 114.8(3) yes . . .
S4 N4 C14 114.2(3) yes . . .
S5 N5 C15 114.6(3) yes . . .
S6 N6 C15 114.8(3) yes . . .
S7 N7 C28 114.4(3) yes . . .
S8 N8 C28 114.2(3) yes . . .
S9 N9 C29 115.3(3) yes . . .
S10 N10 C29 114.5(3) yes . . .
S11 N11 C42 114.5(3) yes . . .
S12 N12 C42 114.9(3) yes . . .
S13 N13 C43 115.2(3) yes . . .
S14 N14 C43 115.0(3) yes . . .
S15 N15 C56 114.9(3) yes . . .
S16 N16 C56 114.9(3) yes . . .
N1 C1 N2 121.4(4) yes . . .
N1 C1 C2 118.2(3) yes . . .
N2 C1 C2 120.4(4) yes . . .
C1 C2 C3 120.4(4) yes . . .
C1 C2 C5 120.1(3) yes . . .
C3 C2 C5 119.5(4) yes . . .
C2 C3 C4 120.4(4) yes . . .
C3 C4 C7 121.0(3) yes . . .
C2 C5 C6 119.8(3) yes . . .
C5 C6 C7 120.8(4) yes . . .
C4 C7 C6 118.5(4) yes . . .
C4 C7 C8 121.5(3) yes . . .
C6 C7 C8 120.0(4) yes . . .
C7 C8 C9 119.5(4) yes . . .
C7 C8 C11 122.1(3) yes . . .
C9 C8 C11 118.3(4) yes . . .
C8 C9 C10 120.9(4) yes . . .
C9 C10 C13 120.2(3) yes . . .
C8 C11 C12 121.1(3) yes . . .
C11 C12 C13 120.6(4) yes . . .
C10 C13 C12 118.8(4) yes . . .
C10 C13 C14 120.2(3) yes . . .
C12 C13 C14 120.9(4) yes . . .
N3 C14 N4 121.8(4) yes . . .
N3 C14 C13 120.1(4) yes . . .
N4 C14 C13 118.2(3) yes . . .
N5 C15 N6 121.4(3) yes . . .
N5 C15 C16 118.8(4) yes . . .
N6 C15 C16 119.8(4) yes . . .
C15 C16 C17 120.1(4) yes . . .
C15 C16 C19 121.4(4) yes . . .
C17 C16 C19 118.6(3) yes . . .
C16 C17 C18 120.9(4) yes . . .
C17 C18 C21 120.9(3) yes . . .
C16 C19 C20 120.8(4) yes . . .
C19 C20 C21 121.2(4) yes . . .
C18 C21 C20 117.6(3) yes . . .
C18 C21 C22 121.4(3) yes . . .
C20 C21 C22 120.9(4) yes . . .
C21 C22 C23 120.7(4) yes . . .
C21 C22 C25 121.8(3) yes . . .
C23 C22 C25 117.5(3) yes . . .
C22 C23 C24 121.7(4) yes . . .
C23 C24 C27 120.8(4) yes . . .
C22 C25 C26 120.7(4) yes . . .
C25 C26 C27 121.2(4) yes . . .
C24 C27 C26 118.0(3) yes . . .
C24 C27 C28 121.3(4) yes . . .
C26 C27 C28 120.6(4) yes . . .
N7 C28 N8 122.0(3) yes . . .
N7 C28 C27 119.1(4) yes . . .
N8 C28 C27 118.9(4) yes . . .
N9 C29 N10 121.2(4) yes . . .
N9 C29 C30 119.3(3) yes . . .
N10 C29 C30 119.5(4) yes . . .
C29 C30 C31 120.3(4) yes . . .
C29 C30 C33 121.1(3) yes . . .
C31 C30 C33 118.7(4) yes . . .
C30 C31 C32 120.9(4) yes . . .
C31 C32 C35 121.3(3) yes . . .
C30 C33 C34 120.1(3) yes . . .
C33 C34 C35 121.1(4) yes . . .
C32 C35 C34 117.8(4) yes . . .
C32 C35 C36 122.1(3) yes . . .
C34 C35 C36 120.0(4) yes . . .
C35 C36 C37 120.0(4) yes . . .
C35 C36 C39 122.2(3) yes . . .
C37 C36 C39 117.8(4) yes . . .
C36 C37 C38 120.8(4) yes . . .
C37 C38 C41 120.9(3) yes . . .
C36 C39 C40 121.3(3) yes . . .
C39 C40 C41 120.8(4) yes . . .
C38 C41 C40 118.4(4) yes . . .
C38 C41 C42 120.7(3) yes . . .
C40 C41 C42 120.8(4) yes . . .
N11 C42 N12 121.3(4) yes . . .
N11 C42 C41 119.8(4) yes . . .
N12 C42 C41 118.9(3) yes . . .
N13 C43 N14 120.7(4) yes . . .
N13 C43 C44 118.7(4) yes . . .
N14 C43 C44 120.5(4) yes . . .
C43 C44 C45 120.5(4) yes . . .
C43 C44 C47 120.6(4) yes . . .
C45 C44 C47 118.9(3) yes . . .
C44 C45 C46 120.5(4) yes . . .
C45 C46 C49 121.2(4) yes . . .
C44 C47 C48 120.2(4) yes . . .
C47 C48 C49 120.5(4) yes . . .
C46 C49 C48 118.7(3) yes . . .
C46 C49 C50 122.4(4) yes . . .
C48 C49 C50 118.9(4) yes . . .
C49 C50 C51 119.4(4) yes . . .
C49 C50 C53 121.8(3) yes . . .
C51 C50 C53 118.8(3) yes . . .
C50 C51 C52 120.0(4) yes . . .
C51 C52 C55 120.8(4) yes . . .
C50 C53 C54 120.9(4) yes . . .
C53 C54 C55 120.6(4) yes . . .
C52 C55 C54 118.9(3) yes . . .
C52 C55 C56 120.7(4) yes . . .
C54 C55 C56 120.4(4) yes . . .
N15 C56 N16 121.0(4) yes . . .
N15 C56 C55 120.4(4) yes . . .
N16 C56 C55 118.6(4) yes . . .
C2 C3 H3 119.779 no . . .
C4 C3 H3 119.783 no . . .
C3 C4 H4 119.484 no . . .
C7 C4 H4 119.500 no . . .
C2 C5 H5 120.117 no . . .
C6 C5 H5 120.122 no . . .
C5 C6 H6 119.585 no . . .
C7 C6 H6 119.609 no . . .
C8 C9 H9 119.566 no . . .
C10 C9 H9 119.553 no . . .
C9 C10 H10 119.883 no . . .
C13 C10 H10 119.886 no . . .
C8 C11 H11 119.458 no . . .
C12 C11 H11 119.457 no . . .
C11 C12 H12 119.697 no . . .
C13 C12 H12 119.683 no . . .
C16 C17 H17 119.545 no . . .
C18 C17 H17 119.539 no . . .
C17 C18 H18 119.534 no . . .
C21 C18 H18 119.523 no . . .
C16 C19 H19 119.620 no . . .
C20 C19 H19 119.616 no . . .
C19 C20 H20 119.427 no . . .
C21 C20 H20 119.400 no . . .
C22 C23 H23 119.151 no . . .
C24 C23 H23 119.155 no . . .
C23 C24 H24 119.583 no . . .
C27 C24 H24 119.580 no . . .
C22 C25 H25 119.633 no . . .
C26 C25 H25 119.632 no . . .
C25 C26 H26 119.401 no . . .
C27 C26 H26 119.406 no . . .
C30 C31 H31 119.538 no . . .
C32 C31 H31 119.536 no . . .
C31 C32 H32 119.343 no . . .
C35 C32 H32 119.353 no . . .
C30 C33 H33 119.955 no . . .
C34 C33 H33 119.969 no . . .
C33 C34 H34 119.422 no . . .
C35 C34 H34 119.440 no . . .
C36 C37 H37 119.599 no . . .
C38 C37 H37 119.630 no . . .
C37 C38 H38 119.544 no . . .
C41 C38 H38 119.571 no . . .
C36 C39 H39 119.364 no . . .
C40 C39 H39 119.369 no . . .
C39 C40 H40 119.617 no . . .
C41 C40 H40 119.609 no . . .
C44 C45 H45 119.740 no . . .
C46 C45 H45 119.750 no . . .
C45 C46 H46 119.387 no . . .
C49 C46 H46 119.392 no . . .
C44 C47 H47 119.913 no . . .
C48 C47 H47 119.924 no . . .
C47 C48 H48 119.747 no . . .
C49 C48 H48 119.743 no . . .
C50 C51 H51 120.002 no . . .
C52 C51 H51 119.984 no . . .
C51 C52 H52 119.590 no . . .
C55 C52 H52 119.598 no . . .
C50 C53 H53 119.567 no . . .
C54 C53 H53 119.573 no . . .
C53 C54 H54 119.711 no . . .
C55 C54 H54 119.700 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 2.0763(15) yes . .
S1 N1 1.635(4) yes . .
S2 N2 1.630(4) yes . .
S3 S4 2.0787(15) yes . .
S3 N3 1.629(4) yes . .
S4 N4 1.624(4) yes . .
S5 S6 2.0753(18) yes . .
S5 N5 1.630(3) yes . .
S6 N6 1.634(3) yes . .
S7 S8 2.0776(18) yes . .
S7 N7 1.629(3) yes . .
S8 N8 1.621(3) yes . .
S9 S10 2.0755(16) yes . .
S9 N9 1.621(4) yes . .
S10 N10 1.633(4) yes . .
S11 S12 2.0747(15) yes . .
S11 N11 1.632(4) yes . .
S12 N12 1.623(4) yes . .
S13 S14 2.074(3) yes . .
S13 N13 1.626(4) yes . .
S14 N14 1.631(4) yes . .
S15 S16 2.072(3) yes . .
S15 N15 1.628(4) yes . .
S16 N16 1.630(4) yes . .
N1 C1 1.348(5) yes . .
N2 C1 1.330(5) yes . .
N3 C14 1.336(5) yes . .
N4 C14 1.342(5) yes . .
N5 C15 1.345(6) yes . .
N6 C15 1.336(5) yes . .
N7 C28 1.340(5) yes . .
N8 C28 1.342(6) yes . .
N9 C29 1.331(6) yes . .
N10 C29 1.345(5) yes . .
N11 C42 1.345(5) yes . .
N12 C42 1.337(6) yes . .
N13 C43 1.337(6) yes . .
N14 C43 1.346(6) yes . .
N15 C56 1.343(5) yes . .
N16 C56 1.339(6) yes . .
C1 C2 1.472(6) yes . .
C2 C3 1.397(5) yes . .
C2 C5 1.402(6) yes . .
C3 C4 1.368(6) yes . .
C4 C7 1.398(5) yes . .
C5 C6 1.381(6) yes . .
C6 C7 1.405(5) yes . .
C7 C8 1.478(6) yes . .
C8 C9 1.405(5) yes . .
C8 C11 1.396(5) yes . .
C9 C10 1.374(6) yes . .
C10 C13 1.405(6) yes . .
C11 C12 1.369(6) yes . .
C12 C13 1.398(5) yes . .
C13 C14 1.485(6) yes . .
C15 C16 1.472(5) yes . .
C16 C17 1.390(5) yes . .
C16 C19 1.387(6) yes . .
C17 C18 1.374(5) yes . .
C18 C21 1.396(6) yes . .
C19 C20 1.371(5) yes . .
C20 C21 1.401(5) yes . .
C21 C22 1.468(4) yes . .
C22 C23 1.403(5) yes . .
C22 C25 1.396(6) yes . .
C23 C24 1.366(5) yes . .
C24 C27 1.391(6) yes . .
C25 C26 1.379(5) yes . .
C26 C27 1.396(5) yes . .
C27 C28 1.477(5) yes . .
C29 C30 1.461(7) yes . .
C30 C31 1.393(5) yes . .
C30 C33 1.392(6) yes . .
C31 C32 1.376(6) yes . .
C32 C35 1.385(6) yes . .
C33 C34 1.388(6) yes . .
C34 C35 1.404(5) yes . .
C35 C36 1.475(6) yes . .
C36 C37 1.404(5) yes . .
C36 C39 1.387(6) yes . .
C37 C38 1.384(6) yes . .
C38 C41 1.391(6) yes . .
C39 C40 1.386(6) yes . .
C40 C41 1.389(5) yes . .
C41 C42 1.461(6) yes . .
C43 C44 1.457(5) yes . .
C44 C45 1.398(6) yes . .
C44 C47 1.404(6) yes . .
C45 C46 1.374(5) yes . .
C46 C49 1.391(6) yes . .
C47 C48 1.387(5) yes . .
C48 C49 1.403(5) yes . .
C49 C50 1.490(5) yes . .
C50 C51 1.409(5) yes . .
C50 C53 1.396(6) yes . .
C51 C52 1.380(5) yes . .
C52 C55 1.401(6) yes . .
C53 C54 1.377(5) yes . .
C54 C55 1.392(6) yes . .
C55 C56 1.461(5) 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 2.833(6) no . .
N2 C5 2.875(6) no . .
N3 C10 2.889(6) no . .
N4 C12 2.855(6) no . .
N5 C17 2.835(4) no . .
N6 C19 2.883(5) no . .
N7 C24 2.879(5) no . .
N8 C26 2.853(5) no . .
N9 C31 2.836(6) no . .
N10 C33 2.865(6) no . .
N11 C38 2.863(6) no . .
N12 C40 2.839(6) no . .
N13 C45 2.833(5) no . .
N14 C47 2.875(5) no . .
N15 C52 2.875(5) no . .
N16 C54 2.831(5) no . .
C2 C7 2.797(6) no . .
C3 C6 2.775(5) no . .
C4 C5 2.780(5) no . .
C4 C9 3.001(6) no . .
C6 C11 3.023(6) no . .
C8 C13 2.802(6) no . .
C9 C12 2.771(5) no . .
C10 C11 2.774(5) no . .
C16 C21 2.806(5) no . .
C17 C20 2.753(6) no . .
C18 C19 2.759(5) no . .
C18 C23 3.012(5) no . .
C20 C25 3.021(5) no . .
C22 C27 2.816(5) no . .
C23 C26 2.748(6) no . .
C24 C25 2.765(5) no . .
C30 C35 2.812(6) no . .
C31 C34 2.757(6) no . .
C32 C33 2.769(5) no . .
C32 C37 3.013(6) no . .
C34 C39 3.014(6) no . .
C36 C41 2.817(6) no . .
C37 C40 2.763(6) no . .
C38 C39 2.760(5) no . .
C44 C49 2.805(5) no . .
C45 C48 2.777(6) no . .
C46 C47 2.775(6) no . .
C46 C51 3.029(5) no . .
C48 C53 3.011(5) no . .
C50 C55 2.802(5) no . .
C51 C54 2.782(6) no . .
C52 C53 2.772(6) no . .
S1 S4 3.341(3) no . 2_656
S1 S15 3.364(3) no . 2_645
S1 N15 3.382(4) no . 2_645
S2 S3 3.319(3) no . 2_656
S2 S5 3.3532(16) no . .
S2 N15 3.181(5) no . 2_645
S3 S2 3.319(3) no . 2_646
S3 S8 3.2683(16) no . 1_656
S3 N14 3.075(5) no . 2_646
S4 S1 3.341(3) no . 2_646
S4 S14 3.253(3) no . 2_646
S4 N14 3.293(4) no . 2_646
S5 S2 3.3532(16) no . .
S5 S8 3.286(2) no . 2_555
S5 N2 3.422(3) no . .
S6 S7 3.265(2) no . 2_555
S6 S9 3.332(2) no . .
S6 N2 3.180(4) no . .
S7 S6 3.265(2) no . 2_545
S7 S12 3.304(2) no . 1_554
S7 N3 3.092(4) no . 1_454
S8 S3 3.2683(16) no . 1_454
S8 S5 3.286(2) no . 2_545
S8 N3 3.270(3) no . 1_454
S9 S6 3.332(2) no . .
S9 S12 3.391(4) no . 2_556
S9 N6 3.409(4) no . .
S10 S11 3.384(4) no . 2_556
S10 S13 3.277(3) no . 1_455
S10 N6 3.146(4) no . .
S11 S10 3.384(4) no . 2_546
S11 S16 3.347(3) no . 1_556
S11 N7 3.119(4) no . 1_556
S12 S7 3.304(2) no . 1_556
S12 S9 3.391(4) no . 2_546
S12 N7 3.278(4) no . 1_556
S13 S10 3.277(3) no . 1_655
S13 S16 3.567(5) no . 2_645
S13 N10 3.354(4) no . 1_655
S14 S4 3.253(3) no . 2_656
S14 S15 3.550(5) no . 2_645
S14 N10 3.099(4) no . 1_655
S15 S1 3.364(3) no . 2_655
S15 S14 3.550(5) no . 2_655
S15 N11 3.161(4) no . 1_554
S16 S11 3.347(3) no . 1_554
S16 S13 3.567(5) no . 2_655
S16 N11 3.326(4) no . 1_554
N1 N4 3.424(6) no . 2_656
N2 S5 3.422(3) no . .
N2 S6 3.180(4) no . .
N2 N3 3.403(6) no . 2_656
N3 S7 3.092(4) no . 1_656
N3 S8 3.270(3) no . 1_656
N3 N2 3.403(6) no . 2_646
N4 N1 3.424(6) no . 2_646
N5 N8 3.393(5) no . 2_555
N6 S9 3.409(4) no . .
N6 S10 3.146(4) no . .
N6 N7 3.360(5) no . 2_555
N7 S11 3.119(4) no . 1_554
N7 S12 3.278(4) no . 1_554
N7 N6 3.360(5) no . 2_545
N7 C15 3.597(6) no . 2_545
N8 N5 3.393(5) no . 2_545
N9 N12 3.465(6) no . 2_556
N10 S13 3.354(4) no . 1_455
N10 S14 3.099(4) no . 1_455
N10 N11 3.463(6) no . 2_556
N11 S15 3.161(4) no . 1_556
N11 S16 3.326(4) no . 1_556
N11 N10 3.463(6) no . 2_546
N12 N9 3.465(6) no . 2_546
N13 N16 3.583(7) no . 2_645
N14 S3 3.075(5) no . 2_656
N14 S4 3.293(4) no . 2_656
N14 N15 3.552(7) no . 2_645
N15 S1 3.382(4) no . 2_655
N15 S2 3.181(5) no . 2_655
N15 N14 3.552(7) no . 2_655
N16 N13 3.583(7) no . 2_655
C1 C14 3.457(6) no . 2_656
C2 C10 3.411(5) no . 2_656
C2 C12 3.497(5) no . 2_646
C2 C13 3.537(5) no . 2_656
C3 C10 3.570(5) no . 2_656
C3 C12 3.589(6) no . 2_656
C3 C13 3.430(5) no . 2_656
C4 C8 3.471(5) no . 2_656
C4 C9 3.592(5) no . 2_656
C5 C10 3.541(5) no . 2_656
C6 C8 3.492(5) no . 2_646
C6 C9 3.577(5) no . 2_656
C7 C9 3.452(5) no . 2_656
C7 C11 3.563(5) no . 2_646
C8 C4 3.471(5) no . 2_646
C8 C6 3.492(5) no . 2_656
C9 C4 3.592(5) no . 2_646
C9 C6 3.577(5) no . 2_646
C9 C7 3.452(5) no . 2_646
C10 C2 3.411(5) no . 2_646
C10 C3 3.570(5) no . 2_646
C10 C5 3.541(5) no . 2_646
C11 C7 3.563(5) no . 2_656
C12 C2 3.497(5) no . 2_656
C12 C3 3.589(6) no . 2_646
C13 C2 3.537(5) no . 2_646
C13 C3 3.430(5) no . 2_646
C14 C1 3.457(6) no . 2_646
C15 N7 3.597(6) no . 2_555
C15 C28 3.420(6) no . 2_555
C16 C24 3.409(6) no . 2_555
C16 C26 3.485(6) no . 2_545
C16 C27 3.523(5) no . 2_555
C17 C24 3.566(6) no . 2_555
C17 C26 3.569(6) no . 2_555
C17 C27 3.424(5) no . 2_555
C18 C22 3.478(5) no . 2_555
C19 C24 3.539(6) no . 2_555
C20 C22 3.475(5) no . 2_545
C20 C23 3.578(5) no . 2_555
C21 C23 3.481(5) no . 2_555
C21 C25 3.563(5) no . 2_545
C22 C18 3.478(5) no . 2_545
C22 C20 3.475(5) no . 2_555
C23 C20 3.578(5) no . 2_545
C23 C21 3.481(5) no . 2_545
C24 C16 3.409(6) no . 2_545
C24 C17 3.566(6) no . 2_545
C24 C19 3.539(6) no . 2_545
C25 C21 3.563(5) no . 2_555
C26 C16 3.485(6) no . 2_555
C26 C17 3.569(6) no . 2_545
C27 C16 3.523(5) no . 2_545
C27 C17 3.424(5) no . 2_545
C28 C15 3.420(6) no . 2_545
C29 C42 3.505(6) no . 2_556
C30 C38 3.473(5) no . 2_556
C30 C40 3.448(5) no . 2_546
C30 C41 3.566(5) no . 2_556
C31 C40 3.579(6) no . 2_556
C31 C41 3.443(5) no . 2_556
C32 C36 3.502(5) no . 2_556
C32 C39 3.592(6) no . 2_556
C33 C38 3.581(6) no . 2_556
C33 C41 3.555(5) no . 2_546
C34 C36 3.450(5) no . 2_546
C34 C37 3.595(5) no . 2_556
C35 C37 3.495(5) no . 2_556
C35 C39 3.538(5) no . 2_546
C36 C32 3.502(5) no . 2_546
C36 C34 3.450(5) no . 2_556
C37 C34 3.595(5) no . 2_546
C37 C35 3.495(5) no . 2_546
C38 C30 3.473(5) no . 2_546
C38 C33 3.581(6) no . 2_546
C39 C32 3.592(6) no . 2_546
C39 C35 3.538(5) no . 2_556
C40 C30 3.448(5) no . 2_556
C40 C31 3.579(6) no . 2_546
C41 C30 3.566(5) no . 2_546
C41 C31 3.443(5) no . 2_546
C41 C33 3.555(5) no . 2_556
C42 C29 3.505(6) no . 2_546
C43 C56 3.582(6) no . 2_645
C44 C52 3.562(6) no . 2_655
C44 C54 3.427(5) no . 2_645
C44 C55 3.595(5) no . 2_645
C45 C55 3.463(5) no . 2_655
C46 C50 3.532(5) no . 2_655
C46 C53 3.598(5) no . 2_655
C47 C52 3.584(6) no . 2_645
C47 C54 3.581(6) no . 2_645
C47 C55 3.483(6) no . 2_645
C48 C50 3.430(5) no . 2_645
C48 C51 3.594(6) no . 2_645
C48 C53 3.584(6) no . 2_645
C49 C51 3.489(5) no . 2_655
C49 C53 3.495(5) no . 2_645
C50 C46 3.532(5) no . 2_645
C50 C48 3.430(5) no . 2_655
C51 C48 3.594(6) no . 2_655
C51 C49 3.489(5) no . 2_645
C52 C44 3.562(6) no . 2_645
C52 C47 3.584(6) no . 2_655
C53 C46 3.598(5) no . 2_645
C53 C48 3.584(6) no . 2_655
C53 C49 3.495(5) no . 2_655
C54 C44 3.427(5) no . 2_655
C54 C47 3.581(6) no . 2_655
C55 C44 3.595(5) no . 2_655
C55 C45 3.463(5) no . 2_645
C55 C47 3.483(6) no . 2_655
C56 C43 3.582(6) no . 2_655
N1 H3 2.5281 no . .
N2 H5 2.5861 no . .
N3 H10 2.5941 no . .
N4 H12 2.5636 no . .
N5 H17 2.5268 no . .
N6 H19 2.5945 no . .
N7 H24 2.5853 no . .
N8 H26 2.5555 no . .
N9 H31 2.5375 no . .
N10 H33 2.5754 no . .
N11 H38 2.5609 no . .
N12 H40 2.5490 no . .
N13 H45 2.5408 no . .
N14 H47 2.5809 no . .
N15 H52 2.5773 no . .
N16 H54 2.5338 no . .
C1 H3 2.6445 no . .
C1 H5 2.6489 no . .
C2 H4 3.2369 no . .
C2 H6 3.2457 no . .
C3 H5 3.2578 no . .
C4 H6 3.2496 no . .
C4 H9 2.7351 no . .
C5 H3 3.2565 no . .
C6 H4 3.2500 no . .
C6 H11 2.7976 no . .
C7 H3 3.2447 no . .
C7 H5 3.2614 no . .
C7 H9 2.6363 no . .
C7 H11 2.6766 no . .
C8 H4 2.6661 no . .
C8 H6 2.6461 no . .
C8 H10 3.2549 no . .
C8 H12 3.2436 no . .
C9 H4 2.7685 no . .
C9 H11 3.2469 no . .
C10 H12 3.2538 no . .
C11 H6 2.7674 no . .
C11 H9 3.2460 no . .
C12 H10 3.2541 no . .
C13 H9 3.2464 no . .
C13 H11 3.2400 no . .
C14 H10 2.6592 no . .
C14 H12 2.6630 no . .
C15 H17 2.6275 no . .
C15 H19 2.6512 no . .
C16 H18 3.2391 no . .
C16 H20 3.2321 no . .
C17 H19 3.2287 no . .
C18 H20 3.2353 no . .
C18 H23 2.7507 no . .
C19 H17 3.2279 no . .
C20 H18 3.2370 no . .
C20 H25 2.7944 no . .
C21 H17 3.2455 no . .
C21 H19 3.2502 no . .
C21 H23 2.6448 no . .
C21 H25 2.6661 no . .
C22 H18 2.6571 no . .
C22 H20 2.6516 no . .
C22 H24 3.2512 no . .
C22 H26 3.2464 no . .
C23 H18 2.7777 no . .
C23 H25 3.2368 no . .
C24 H26 3.2304 no . .
C25 H20 2.7687 no . .
C25 H23 3.2329 no . .
C26 H24 3.2321 no . .
C27 H23 3.2307 no . .
C27 H25 3.2520 no . .
C28 H24 2.6564 no . .
C28 H26 2.6460 no . .
C29 H31 2.6275 no . .
C29 H33 2.6482 no . .
C30 H32 3.2430 no . .
C30 H34 3.2441 no . .
C31 H33 3.2388 no . .
C32 H34 3.2295 no . .
C32 H37 2.7574 no . .
C33 H31 3.2362 no . .
C34 H32 3.2320 no . .
C34 H39 2.7801 no . .
C35 H31 3.2396 no . .
C35 H33 3.2681 no . .
C35 H37 2.6429 no . .
C35 H39 2.6652 no . .
C36 H32 2.6621 no . .
C36 H34 2.6414 no . .
C36 H38 3.2592 no . .
C36 H40 3.2493 no . .
C37 H32 2.7809 no . .
C37 H39 3.2334 no . .
C38 H40 3.2292 no . .
C39 H34 2.7538 no . .
C39 H37 3.2324 no . .
C40 H38 3.2288 no . .
C41 H37 3.2482 no . .
C41 H39 3.2447 no . .
C42 H38 2.6341 no . .
C42 H40 2.6357 no . .
C43 H45 2.6364 no . .
C43 H47 2.6480 no . .
C44 H46 3.2420 no . .
C44 H48 3.2569 no . .
C45 H47 3.2542 no . .
C46 H48 3.2440 no . .
C46 H51 2.7759 no . .
C47 H45 3.2541 no . .
C48 H46 3.2438 no . .
C48 H53 2.7841 no . .
C49 H45 3.2442 no . .
C49 H47 3.2605 no . .
C49 H51 2.6520 no . .
C49 H53 2.6803 no . .
C50 H46 2.6833 no . .
C50 H48 2.6336 no . .
C50 H52 3.2537 no . .
C50 H54 3.2483 no . .
C51 H46 2.8034 no . .
C51 H53 3.2552 no . .
C52 H54 3.2468 no . .
C53 H48 2.7463 no . .
C53 H51 3.2560 no . .
C54 H52 3.2450 no . .
C55 H51 3.2557 no . .
C55 H53 3.2414 no . .
C56 H52 2.6442 no . .
C56 H54 2.6316 no . .
H3 H4 2.2880 no . .
H4 H9 2.3501 no . .
H5 H6 2.3073 no . .
H6 H11 2.3908 no . .
H9 H10 2.2958 no . .
H11 H12 2.2873 no . .
H17 H18 2.2913 no . .
H18 H23 2.3585 no . .
H19 H20 2.2878 no . .
H20 H25 2.3852 no . .
H23 H24 2.2782 no . .
H25 H26 2.2960 no . .
H31 H32 2.2907 no . .
H32 H37 2.3691 no . .
H33 H34 2.3097 no . .
H34 H39 2.3633 no . .
H37 H38 2.3028 no . .
H39 H40 2.3018 no . .
H45 H46 2.2920 no . .
H46 H51 2.4025 no . .
H47 H48 2.3122 no . .
H48 H53 2.3729 no . .
H51 H52 2.3039 no . .
H53 H54 2.2972 no . .
S1 H33 3.2394 no . 1_655
S1 H34 2.9929 no . 1_655
S1 H37 3.4228 no . 2_646
S2 H47 3.5244 no . .
S2 H52 3.0148 no . 2_645
S3 H47 2.8961 no . 2_646
S4 H33 3.5679 no . 2_546
S4 H34 3.2968 no . 2_546
S4 H37 3.0611 no . .
S4 H38 3.2795 no . .
S5 H47 3.2244 no . .
S5 H48 2.9521 no . .
S5 H51 3.4274 no . 2_645
S6 H5 3.0586 no . .
S6 H10 3.4845 no . 2_656
S7 H10 2.8684 no . 1_454
S8 H47 3.5890 no . 2_545
S8 H48 3.3329 no . 2_545
S8 H51 3.0850 no . 1_455
S8 H52 3.2790 no . 1_455
S9 H6 3.3965 no . .
S9 H9 2.9474 no . 2_656
S9 H10 3.2163 no . 2_656
S10 H19 3.0711 no . .
S10 H24 3.4935 no . 2_555
S11 H24 2.8789 no . 1_556
S12 H5 3.2675 no . 2_556
S12 H6 3.0891 no . 2_556
S12 H9 3.3514 no . 1_455
S13 H20 3.3327 no . 1_655
S13 H23 2.9989 no . 2_655
S13 H24 3.2402 no . 2_655
S14 H33 2.9867 no . 1_655
S14 H38 3.5707 no . 2_656
S15 H33 3.5965 no . 2_555
S15 H38 2.9440 no . 1_554
S16 H19 3.2519 no . 2_555
S16 H20 3.0426 no . 2_555
S16 H23 3.3943 no . .
N1 H32 2.8369 no . 2_646
N1 H34 2.9024 no . 1_655
N1 H37 3.4775 no . 2_646
N4 H34 3.3039 no . 2_546
N4 H37 2.9156 no . .
N4 H39 2.8700 no . 2_546
N5 H46 2.8363 no . 2_645
N5 H48 2.8925 no . .
N5 H51 3.4610 no . 2_645
N8 H48 3.3543 no . 2_545
N8 H51 2.8924 no . 1_455
N8 H53 2.8587 no . 2_545
N9 H6 3.4079 no . .
N9 H9 2.9001 no . 2_656
N9 H11 2.8549 no . .
N12 H4 2.8607 no . 1_455
N12 H6 2.9076 no . 2_556
N12 H9 3.3976 no . 1_455
N13 H20 3.3446 no . 1_655
N13 H23 2.9177 no . 2_655
N13 H25 2.8682 no . 1_655
N16 H18 2.8534 no . .
N16 H20 2.9105 no . 2_555
N16 H23 3.4583 no . .
C2 H10 3.4231 no . 2_656
C2 H12 3.5591 no . 2_646
C3 H12 3.5189 no . 2_646
C3 H31 2.9842 no . 2_646
C3 H32 3.3960 no . 2_646
C3 H40 3.3345 no . 1_655
C4 H11 3.4343 no . 2_646
C4 H31 3.0786 no . 2_646
C4 H40 3.3317 no . 1_655
C5 H10 3.3579 no . 2_656
C6 H4 3.5608 no . 2_646
C6 H9 3.4429 no . 2_656
C7 H9 3.4984 no . 2_656
C7 H11 3.5698 no . 2_646
C8 H4 3.4993 no . 2_646
C8 H6 3.5834 no . 2_656
C9 H6 3.5512 no . 2_656
C10 H5 3.5193 no . 2_656
C11 H4 3.4608 no . 2_646
C11 H31 3.2828 no . .
C11 H40 3.0384 no . 2_546
C12 H3 3.4509 no . 2_646
C12 H31 3.3140 no . .
C12 H39 3.2895 no . 2_546
C12 H40 3.0493 no . 2_546
C13 H3 3.4791 no . 2_646
C16 H24 3.4311 no . 2_555
C16 H26 3.5305 no . 2_545
C17 H26 3.5277 no . 2_545
C17 H45 2.9988 no . 2_645
C17 H46 3.3500 no . 2_645
C17 H54 3.2969 no . .
C18 H20 3.5905 no . 2_555
C18 H25 3.4416 no . 2_545
C18 H45 3.0488 no . 2_645
C18 H54 3.3260 no . .
C19 H24 3.3703 no . 2_555
C20 H18 3.5665 no . 2_545
C20 H23 3.4535 no . 2_555
C21 H23 3.5346 no . 2_555
C21 H25 3.5662 no . 2_545
C22 H18 3.5305 no . 2_545
C22 H20 3.5617 no . 2_555
C23 H20 3.5494 no . 2_555
C24 H19 3.4977 no . 2_555
C25 H18 3.4758 no . 2_545
C25 H45 3.2611 no . 1_455
C25 H54 3.0564 no . 2_545
C26 H17 3.4117 no . 2_545
C26 H45 3.3328 no . 1_455
C26 H53 3.3243 no . 2_545
C26 H54 3.0569 no . 2_545
C27 H17 3.4538 no . 2_545
C30 H38 3.5026 no . 2_556
C30 H40 3.4817 no . 2_546
C31 H3 3.2590 no . 2_656
C31 H11 3.3018 no . .
C31 H12 3.0141 no . .
C31 H40 3.4992 no . 2_546
C32 H3 3.3026 no . 2_656
C32 H12 3.0375 no . .
C32 H34 3.5946 no . 2_556
C32 H39 3.4557 no . 2_546
C33 H38 3.4245 no . 2_556
C34 H32 3.5908 no . 2_546
C34 H37 3.4841 no . 2_556
C35 H37 3.5651 no . 2_556
C35 H39 3.5429 no . 2_546
C36 H32 3.5487 no . 2_546
C36 H34 3.5211 no . 2_556
C37 H34 3.5144 no . 2_556
C38 H33 3.4488 no . 2_556
C39 H3 3.0831 no . 1_455
C39 H12 3.2787 no . 2_556
C39 H32 3.4605 no . 2_546
C40 H3 3.0401 no . 1_455
C40 H4 3.3740 no . 1_455
C40 H12 3.3428 no . 2_556
C40 H31 3.4255 no . 2_546
C41 H31 3.4741 no . 2_546
C41 H33 3.5426 no . 2_556
C44 H52 3.5954 no . 2_655
C44 H54 3.4649 no . 2_645
C45 H17 3.2919 no . 2_655
C45 H25 3.2665 no . 1_655
C45 H26 3.0394 no . 1_655
C45 H54 3.4691 no . 2_645
C46 H17 3.2980 no . 2_655
C46 H26 3.0393 no . 1_655
C46 H53 3.4516 no . 2_645
C47 H52 3.4895 no . 2_655
C48 H51 3.5241 no . 2_655
C49 H51 3.5729 no . 2_655
C49 H53 3.5023 no . 2_645
C50 H46 3.5502 no . 2_645
C50 H48 3.4686 no . 2_655
C51 H48 3.4491 no . 2_655
C52 H47 3.4061 no . 2_655
C53 H17 3.0936 no . .
C53 H26 3.3060 no . 2_555
C53 H46 3.4326 no . 2_645
C54 H17 3.0125 no . .
C54 H18 3.4010 no . .
C54 H26 3.3533 no . 2_555
C54 H45 3.4792 no . 2_645
C55 H45 3.5195 no . 2_645
C55 H47 3.4917 no . 2_655
H3 C12 3.4509 no . 2_656
H3 C13 3.4791 no . 2_656
H3 C31 3.2590 no . 2_646
H3 C32 3.3026 no . 2_646
H3 C39 3.0831 no . 1_655
H3 C40 3.0401 no . 1_655
H3 H31 2.6674 no . 2_646
H3 H32 2.7599 no . 2_646
H3 H39 2.8267 no . 1_655
H3 H40 2.7737 no . 1_655
H4 N12 2.8607 no . 1_655
H4 C6 3.5608 no . 2_656
H4 C8 3.4993 no . 2_656
H4 C11 3.4608 no . 2_656
H4 C40 3.3740 no . 1_655
H4 H6 3.0095 no . 2_656
H4 H11 3.5959 no . 2_646
H4 H31 2.8465 no . 2_646
H4 H40 2.7602 no . 1_655
H5 S6 3.0586 no . .
H5 S12 3.2675 no . 2_546
H5 C10 3.5193 no . 2_646
H5 H10 3.5177 no . 2_656
H6 S9 3.3965 no . .
H6 S12 3.0891 no . 2_546
H6 N9 3.4079 no . .
H6 N12 2.9076 no . 2_546
H6 C8 3.5834 no . 2_646
H6 C9 3.5512 no . 2_646
H6 H4 3.0095 no . 2_646
H6 H9 3.5848 no . 2_656
H6 H40 3.5660 no . 2_546
H9 S9 2.9474 no . 2_646
H9 S12 3.3514 no . 1_655
H9 N9 2.9001 no . 2_646
H9 N12 3.3976 no . 1_655
H9 C6 3.4429 no . 2_646
H9 C7 3.4984 no . 2_646
H9 H6 3.5848 no . 2_646
H9 H11 3.1165 no . 2_646
H10 S6 3.4845 no . 2_646
H10 S7 2.8684 no . 1_656
H10 S9 3.2163 no . 2_646
H10 C2 3.4231 no . 2_646
H10 C5 3.3579 no . 2_646
H10 H5 3.5177 no . 2_646
H11 N9 2.8549 no . .
H11 C4 3.4343 no . 2_656
H11 C7 3.5698 no . 2_656
H11 C31 3.3018 no . .
H11 H4 3.5959 no . 2_656
H11 H9 3.1165 no . 2_656
H11 H31 2.7029 no . .
H11 H40 2.7764 no . 2_546
H12 C2 3.5591 no . 2_656
H12 C3 3.5189 no . 2_656
H12 C31 3.0141 no . .
H12 C32 3.0375 no . .
H12 C39 3.2787 no . 2_546
H12 C40 3.3428 no . 2_546
H12 H31 2.7659 no . .
H12 H32 2.7914 no . .
H12 H39 2.6835 no . 2_546
H12 H40 2.8041 no . 2_546
H17 C26 3.4117 no . 2_555
H17 C27 3.4538 no . 2_555
H17 C45 3.2919 no . 2_645
H17 C46 3.2980 no . 2_645
H17 C53 3.0936 no . .
H17 C54 3.0125 no . .
H17 H26 3.5777 no . 2_555
H17 H45 2.7241 no . 2_645
H17 H46 2.7339 no . 2_645
H17 H53 2.8545 no . .
H17 H54 2.7128 no . .
H18 N16 2.8534 no . .
H18 C20 3.5665 no . 2_555
H18 C22 3.5305 no . 2_555
H18 C25 3.4758 no . 2_555
H18 C54 3.4010 no . .
H18 H20 3.0122 no . 2_555
H18 H45 2.8055 no . 2_645
H18 H54 2.7761 no . .
H19 S10 3.0711 no . .
H19 S16 3.2519 no . 2_545
H19 C24 3.4977 no . 2_545
H19 H24 3.5224 no . 2_555
H20 S13 3.3327 no . 1_455
H20 S16 3.0426 no . 2_545
H20 N13 3.3446 no . 1_455
H20 N16 2.9105 no . 2_545
H20 C18 3.5905 no . 2_545
H20 C22 3.5617 no . 2_545
H20 C23 3.5494 no . 2_545
H20 H18 3.0122 no . 2_545
H20 H23 3.5870 no . 2_555
H23 S13 2.9989 no . 2_645
H23 S16 3.3943 no . .
H23 N13 2.9177 no . 2_645
H23 N16 3.4583 no . .
H23 C20 3.4535 no . 2_545
H23 C21 3.5346 no . 2_545
H23 H20 3.5870 no . 2_545
H23 H25 3.1691 no . 2_545
H24 S10 3.4935 no . 2_545
H24 S11 2.8789 no . 1_554
H24 S13 3.2402 no . 2_645
H24 C16 3.4311 no . 2_545
H24 C19 3.3703 no . 2_545
H24 H19 3.5224 no . 2_545
H25 N13 2.8682 no . 1_455
H25 C18 3.4416 no . 2_555
H25 C21 3.5662 no . 2_555
H25 C45 3.2665 no . 1_455
H25 H23 3.1691 no . 2_555
H25 H45 2.6657 no . 1_455
H25 H54 2.7908 no . 2_545
H26 C16 3.5305 no . 2_555
H26 C17 3.5277 no . 2_555
H26 C45 3.0394 no . 1_455
H26 C46 3.0393 no . 1_455
H26 C53 3.3060 no . 2_545
H26 C54 3.3533 no . 2_545
H26 H17 3.5777 no . 2_545
H26 H45 2.7982 no . 1_455
H26 H46 2.7906 no . 1_455
H26 H51 3.5706 no . 1_455
H26 H53 2.7132 no . 2_545
H26 H54 2.8077 no . 2_545
H31 C3 2.9842 no . 2_656
H31 C4 3.0786 no . 2_656
H31 C11 3.2828 no . .
H31 C12 3.3140 no . .
H31 C40 3.4255 no . 2_556
H31 C41 3.4741 no . 2_556
H31 H3 2.6674 no . 2_656
H31 H4 2.8465 no . 2_656
H31 H11 2.7029 no . .
H31 H12 2.7659 no . .
H31 H40 3.5785 no . 2_556
H32 N1 2.8369 no . 2_656
H32 C3 3.3960 no . 2_656
H32 C34 3.5908 no . 2_556
H32 C36 3.5487 no . 2_556
H32 C39 3.4605 no . 2_556
H32 H3 2.7599 no . 2_656
H32 H12 2.7914 no . .
H32 H34 3.0202 no . 2_556
H32 H39 3.5913 no . 2_556
H33 S1 3.2394 no . 1_455
H33 S4 3.5679 no . 2_556
H33 S14 2.9867 no . 1_455
H33 S15 3.5965 no . 2_545
H33 C38 3.4488 no . 2_546
H33 C41 3.5426 no . 2_546
H33 H38 3.5777 no . 2_556
H34 S1 2.9929 no . 1_455
H34 S4 3.2968 no . 2_556
H34 N1 2.9024 no . 1_455
H34 N4 3.3039 no . 2_556
H34 C32 3.5946 no . 2_546
H34 C36 3.5211 no . 2_546
H34 C37 3.5144 no . 2_546
H34 H32 3.0202 no . 2_546
H34 H37 3.5995 no . 2_556
H37 S1 3.4228 no . 2_656
H37 S4 3.0611 no . .
H37 N1 3.4775 no . 2_656
H37 N4 2.9156 no . .
H37 C34 3.4841 no . 2_546
H37 C35 3.5651 no . 2_546
H37 H34 3.5995 no . 2_546
H37 H39 3.1475 no . 2_546
H38 S4 3.2795 no . .
H38 S14 3.5707 no . 2_646
H38 S15 2.9440 no . 1_556
H38 C30 3.5026 no . 2_546
H38 C33 3.4245 no . 2_546
H38 H33 3.5777 no . 2_546
H39 N4 2.8700 no . 2_556
H39 C12 3.2895 no . 2_556
H39 C32 3.4557 no . 2_556
H39 C35 3.5429 no . 2_556
H39 H3 2.8267 no . 1_455
H39 H12 2.6835 no . 2_556
H39 H32 3.5913 no . 2_546
H39 H37 3.1475 no . 2_556
H40 C3 3.3345 no . 1_455
H40 C4 3.3317 no . 1_455
H40 C11 3.0384 no . 2_556
H40 C12 3.0493 no . 2_556
H40 C30 3.4817 no . 2_556
H40 C31 3.4992 no . 2_556
H40 H3 2.7737 no . 1_455
H40 H4 2.7602 no . 1_455
H40 H6 3.5660 no . 2_556
H40 H11 2.7764 no . 2_556
H40 H12 2.8041 no . 2_556
H40 H31 3.5785 no . 2_546
H45 C17 2.9988 no . 2_655
H45 C18 3.0488 no . 2_655
H45 C25 3.2611 no . 1_655
H45 C26 3.3328 no . 1_655
H45 C54 3.4792 no . 2_655
H45 C55 3.5195 no . 2_655
H45 H17 2.7241 no . 2_655
H45 H18 2.8055 no . 2_655
H45 H25 2.6657 no . 1_655
H45 H26 2.7982 no . 1_655
H45 H54 3.5961 no . 2_655
H46 N5 2.8363 no . 2_655
H46 C17 3.3500 no . 2_655
H46 C50 3.5502 no . 2_655
H46 C53 3.4326 no . 2_655
H46 H17 2.7339 no . 2_655
H46 H26 2.7906 no . 1_655
H46 H48 3.0337 no . 2_655
H46 H53 3.5840 no . 2_655
H47 S2 3.5244 no . .
H47 S3 2.8961 no . 2_656
H47 S5 3.2244 no . .
H47 S8 3.5890 no . 2_555
H47 C52 3.4061 no . 2_645
H47 C55 3.4917 no . 2_645
H47 H52 3.5738 no . 2_645
H48 S5 2.9521 no . .
H48 S8 3.3329 no . 2_555
H48 N5 2.8925 no . .
H48 N8 3.3543 no . 2_555
H48 C50 3.4686 no . 2_645
H48 C51 3.4491 no . 2_645
H48 H46 3.0337 no . 2_645
H48 H51 3.5858 no . 2_645
H51 S5 3.4274 no . 2_655
H51 S8 3.0850 no . 1_655
H51 N5 3.4610 no . 2_655
H51 N8 2.8924 no . 1_655
H51 C48 3.5241 no . 2_645
H51 C49 3.5729 no . 2_645
H51 H26 3.5706 no . 1_655
H51 H48 3.5858 no . 2_655
H51 H53 3.0569 no . 2_645
H52 S2 3.0148 no . 2_655
H52 S8 3.2790 no . 1_655
H52 C44 3.5954 no . 2_645
H52 C47 3.4895 no . 2_645
H52 H47 3.5738 no . 2_655
H53 N8 2.8587 no . 2_555
H53 C26 3.3243 no . 2_555
H53 C46 3.4516 no . 2_655
H53 C49 3.5023 no . 2_655
H53 H17 2.8545 no . .
H53 H26 2.7132 no . 2_555
H53 H46 3.5840 no . 2_645
H53 H51 3.0569 no . 2_655
H54 C17 3.2969 no . .
H54 C18 3.3260 no . .
H54 C25 3.0564 no . 2_555
H54 C26 3.0569 no . 2_555
H54 C44 3.4649 no . 2_655
H54 C45 3.4691 no . 2_655
H54 H17 2.7128 no . .
H54 H18 2.7761 no . .
H54 H25 2.7908 no . 2_555
H54 H26 2.8077 no . 2_555
H54 H45 3.5961 no . 2_645
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 0.2(3) no . . . .
N1 S1 S2 N2 0.47(17) no . . . .
S1 S2 N2 C1 -1.1(3) no . . . .
S4 S3 N3 C14 -0.7(3) no . . . .
N3 S3 S4 N4 0.62(17) no . . . .
S3 S4 N4 C14 -0.5(3) no . . . .
S6 S5 N5 C15 -0.3(3) no . . . .
N5 S5 S6 N6 -0.66(15) no . . . .
S5 S6 N6 C15 1.5(3) no . . . .
S8 S7 N7 C28 1.1(3) no . . . .
N7 S7 S8 N8 -0.29(15) no . . . .
S7 S8 N8 C28 -0.5(3) no . . . .
S10 S9 N9 C29 0.2(3) no . . . .
N9 S9 S10 N10 0.3(2) no . . . .
S9 S10 N10 C29 -0.7(4) no . . . .
S12 S11 N11 C42 -0.5(3) no . . . .
N11 S11 S12 N12 0.5(2) no . . . .
S11 S12 N12 C42 -0.5(3) no . . . .
S14 S13 N13 C43 0.9(4) no . . . .
N13 S13 S14 N14 -0.4(3) no . . . .
S13 S14 N14 C43 -0.1(4) no . . . .
S16 S15 N15 C56 0.7(4) no . . . .
N15 S15 S16 N16 -0.8(3) no . . . .
S15 S16 N16 C56 0.8(4) no . . . .
S1 N1 C1 N2 -1.0(5) no . . . .
S1 N1 C1 C2 179.9(3) no . . . .
S2 N2 C1 N1 1.5(5) no . . . .
S2 N2 C1 C2 -179.4(3) no . . . .
S3 N3 C14 N4 0.5(5) no . . . .
S3 N3 C14 C13 -179.4(3) no . . . .
S4 N4 C14 N3 0.1(5) no . . . .
S4 N4 C14 C13 -180.0(3) no . . . .
S5 N5 C15 N6 1.6(5) no . . . .
S5 N5 C15 C16 -179.6(3) no . . . .
S6 N6 C15 N5 -2.2(5) no . . . .
S6 N6 C15 C16 179.0(3) no . . . .
S7 N7 C28 N8 -1.7(5) no . . . .
S7 N7 C28 C27 179.7(3) no . . . .
S8 N8 C28 N7 1.4(5) no . . . .
S8 N8 C28 C27 -180.0(3) no . . . .
S9 N9 C29 N10 -0.8(6) no . . . .
S9 N9 C29 C30 179.7(3) no . . . .
S10 N10 C29 N9 1.0(6) no . . . .
S10 N10 C29 C30 -179.4(3) no . . . .
S11 N11 C42 N12 0.2(6) no . . . .
S11 N11 C42 C41 -178.9(3) no . . . .
S12 N12 C42 N11 0.2(6) no . . . .
S12 N12 C42 C41 179.4(3) no . . . .
S13 N13 C43 N14 -1.2(6) no . . . .
S13 N13 C43 C44 -178.7(3) no . . . .
S14 N14 C43 N13 0.8(6) no . . . .
S14 N14 C43 C44 178.3(3) no . . . .
S15 N15 C56 N16 -0.4(6) no . . . .
S15 N15 C56 C55 177.9(3) no . . . .
S16 N16 C56 N15 -0.4(6) no . . . .
S16 N16 C56 C55 -178.7(3) no . . . .
N1 C1 C2 C3 15.2(5) no . . . .
N1 C1 C2 C5 -162.5(3) no . . . .
N2 C1 C2 C3 -164.0(4) no . . . .
N2 C1 C2 C5 18.4(5) no . . . .
C1 C2 C3 C4 -178.7(3) no . . . .
C1 C2 C5 C6 178.8(3) no . . . .
C3 C2 C5 C6 1.1(5) no . . . .
C5 C2 C3 C4 -1.1(5) no . . . .
C2 C3 C4 C7 0.7(6) no . . . .
C3 C4 C7 C6 -0.5(5) no . . . .
C3 C4 C7 C8 177.7(3) no . . . .
C2 C5 C6 C7 -0.9(5) no . . . .
C5 C6 C7 C4 0.5(5) no . . . .
C5 C6 C7 C8 -177.6(3) no . . . .
C4 C7 C8 C9 -37.4(5) no . . . .
C4 C7 C8 C11 144.4(3) no . . . .
C6 C7 C8 C9 140.7(3) no . . . .
C6 C7 C8 C11 -37.5(5) no . . . .
C7 C8 C9 C10 -176.8(3) no . . . .
C7 C8 C11 C12 177.7(3) no . . . .
C9 C8 C11 C12 -0.6(5) no . . . .
C11 C8 C9 C10 1.5(5) no . . . .
C8 C9 C10 C13 -1.3(5) no . . . .
C9 C10 C13 C12 0.2(5) no . . . .
C9 C10 C13 C14 177.0(3) no . . . .
C8 C11 C12 C13 -0.5(5) no . . . .
C11 C12 C13 C10 0.7(5) no . . . .
C11 C12 C13 C14 -176.1(3) no . . . .
C10 C13 C14 N3 19.2(5) no . . . .
C10 C13 C14 N4 -160.8(3) no . . . .
C12 C13 C14 N3 -164.1(3) no . . . .
C12 C13 C14 N4 15.9(5) no . . . .
N5 C15 C16 C17 -16.0(5) no . . . .
N5 C15 C16 C19 162.4(3) no . . . .
N6 C15 C16 C17 162.9(4) no . . . .
N6 C15 C16 C19 -18.8(6) no . . . .
C15 C16 C17 C18 178.2(3) no . . . .
C15 C16 C19 C20 -179.4(3) no . . . .
C17 C16 C19 C20 -1.1(6) no . . . .
C19 C16 C17 C18 -0.2(6) no . . . .
C16 C17 C18 C21 0.8(6) no . . . .
C17 C18 C21 C20 -0.3(5) no . . . .
C17 C18 C21 C22 -178.5(3) no . . . .
C16 C19 C20 C21 1.7(6) no . . . .
C19 C20 C21 C18 -1.0(5) no . . . .
C19 C20 C21 C22 177.3(3) no . . . .
C18 C21 C22 C23 37.4(5) no . . . .
C18 C21 C22 C25 -144.7(3) no . . . .
C20 C21 C22 C23 -140.8(3) no . . . .
C20 C21 C22 C25 37.1(5) no . . . .
C21 C22 C23 C24 176.4(3) no . . . .
C21 C22 C25 C26 -178.0(3) no . . . .
C23 C22 C25 C26 0.0(5) no . . . .
C25 C22 C23 C24 -1.6(5) no . . . .
C22 C23 C24 C27 1.6(6) no . . . .
C23 C24 C27 C26 -0.0(6) no . . . .
C23 C24 C27 C28 -176.5(3) no . . . .
C22 C25 C26 C27 1.6(6) no . . . .
C25 C26 C27 C24 -1.5(6) no . . . .
C25 C26 C27 C28 175.0(3) no . . . .
C24 C27 C28 N7 -19.8(5) no . . . .
C24 C27 C28 N8 161.5(4) no . . . .
C26 C27 C28 N7 163.7(3) no . . . .
C26 C27 C28 N8 -14.9(5) no . . . .
N9 C29 C30 C31 16.6(6) no . . . .
N9 C29 C30 C33 -162.7(4) no . . . .
N10 C29 C30 C31 -163.0(4) no . . . .
N10 C29 C30 C33 17.7(6) no . . . .
C29 C30 C31 C32 -178.2(3) no . . . .
C29 C30 C33 C34 179.5(3) no . . . .
C31 C30 C33 C34 0.2(5) no . . . .
C33 C30 C31 C32 1.1(5) no . . . .
C30 C31 C32 C35 -1.3(6) no . . . .
C31 C32 C35 C34 0.1(5) no . . . .
C31 C32 C35 C36 178.4(3) no . . . .
C30 C33 C34 C35 -1.4(6) no . . . .
C33 C34 C35 C32 1.2(5) no . . . .
C33 C34 C35 C36 -177.2(3) no . . . .
C32 C35 C36 C37 -37.6(5) no . . . .
C32 C35 C36 C39 144.7(3) no . . . .
C34 C35 C36 C37 140.7(3) no . . . .
C34 C35 C36 C39 -37.0(5) no . . . .
C35 C36 C37 C38 -176.9(3) no . . . .
C35 C36 C39 C40 178.4(3) no . . . .
C37 C36 C39 C40 0.6(5) no . . . .
C39 C36 C37 C38 1.0(5) no . . . .
C36 C37 C38 C41 -1.1(5) no . . . .
C37 C38 C41 C40 -0.2(5) no . . . .
C37 C38 C41 C42 177.7(3) no . . . .
C36 C39 C40 C41 -2.0(6) no . . . .
C39 C40 C41 C38 1.8(5) no . . . .
C39 C40 C41 C42 -176.2(3) no . . . .
C38 C41 C42 N11 17.8(6) no . . . .
C38 C41 C42 N12 -161.4(3) no . . . .
C40 C41 C42 N11 -164.3(4) no . . . .
C40 C41 C42 N12 16.5(6) no . . . .
N13 C43 C44 C45 -18.1(6) no . . . .
N13 C43 C44 C47 161.5(4) no . . . .
N14 C43 C44 C45 164.3(4) no . . . .
N14 C43 C44 C47 -16.1(6) no . . . .
C43 C44 C45 C46 178.7(3) no . . . .
C43 C44 C47 C48 -178.7(4) no . . . .
C45 C44 C47 C48 0.9(6) no . . . .
C47 C44 C45 C46 -1.0(6) no . . . .
C44 C45 C46 C49 0.4(6) no . . . .
C45 C46 C49 C48 0.3(5) no . . . .
C45 C46 C49 C50 -177.5(3) no . . . .
C44 C47 C48 C49 -0.2(6) no . . . .
C47 C48 C49 C46 -0.4(5) no . . . .
C47 C48 C49 C50 177.5(3) no . . . .
C46 C49 C50 C51 37.9(5) no . . . .
C46 C49 C50 C53 -144.0(4) no . . . .
C48 C49 C50 C51 -139.9(4) no . . . .
C48 C49 C50 C53 38.2(5) no . . . .
C49 C50 C51 C52 177.7(3) no . . . .
C49 C50 C53 C54 -177.9(3) no . . . .
C51 C50 C53 C54 0.2(5) no . . . .
C53 C50 C51 C52 -0.4(5) no . . . .
C50 C51 C52 C55 -0.0(6) no . . . .
C51 C52 C55 C54 0.7(6) no . . . .
C51 C52 C55 C56 -179.2(3) no . . . .
C50 C53 C54 C55 0.5(6) no . . . .
C53 C54 C55 C52 -0.9(5) no . . . .
C53 C54 C55 C56 179.0(3) no . . . .
C52 C55 C56 N15 -16.3(6) no . . . .
C52 C55 C56 N16 162.0(4) no . . . .
C54 C55 C56 N15 163.8(4) no . . . .
C54 C55 C56 N16 -17.9(6) no . . . .
