#------------------------------------------------------------------------------
#$Date: 2019-10-04 11:24:00 +0300 (Fri, 04 Oct 2019) $
#$Revision: 219097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234384.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_7234384
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                 107.737(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   15.588(3)
_cell_length_b                   7.1986(12)
_cell_length_c                   25.549(5)
_cell_measurement_reflns_used    6358
_cell_measurement_temperature    320
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     2730.6(9)
_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      320
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0239
_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            21928
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.754
_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         0.330
_refine_diff_density_min         -0.370
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5258 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11913
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0479P)²+1.0129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                8087
_reflns_number_total             11913
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7968.cif
_cod_data_source_block           320K
_cod_database_code               7234384
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 0.78678(6) -0.0108(2) 0.32229(4) 0.0412(3) Uani 1.0 2 d . . .
S2 S 0.66395(6) -0.0172(2) 0.26053(4) 0.0444(3) Uani 1.0 2 d . . .
S3 S 0.33012(6) -0.0637(3) 0.74141(4) 0.0424(3) Uani 1.0 2 d . . .
S4 S 0.20738(6) -0.0537(3) 0.67966(4) 0.0473(4) Uani 1.0 2 d . . .
S5 S 0.46424(6) 0.12169(15) 0.17655(3) 0.0379(3) Uani 1.0 2 d . . .
S6 S 0.40325(6) 0.11390(15) 0.23843(3) 0.0401(3) Uani 1.0 2 d . . .
S7 S -0.41148(6) 0.05769(15) -0.24248(3) 0.0370(3) Uani 1.0 2 d . . .
S8 S -0.47265(5) 0.06965(15) -0.18061(3) 0.0393(3) Uani 1.0 2 d . . .
S9 S 0.28926(7) 0.2443(3) 0.32334(4) 0.0470(4) Uani 1.0 2 d . . .
S10 S 0.16677(7) 0.2304(3) 0.26163(4) 0.0490(4) Uani 1.0 2 d . . .
S11 S -0.16695(7) 0.1903(3) 0.74260(3) 0.0449(3) Uani 1.0 2 d . . .
S12 S -0.28976(7) 0.2055(3) 0.68095(4) 0.0451(3) Uani 1.0 2 d . . .
S13 S 0.96935(8) 0.3456(4) 0.17809(4) 0.0638(4) Uani 1.0 2 d . . .
S14 S 0.90866(8) 0.3302(4) 0.23980(4) 0.0564(3) Uani 1.0 2 d . . .
S15 S 0.09391(8) 0.3368(4) -0.24122(4) 0.0540(3) Uani 1.0 2 d . . .
S16 S 0.03285(8) 0.3494(4) -0.17964(4) 0.0488(3) Uani 1.0 2 d . . .
N1 N 0.74207(19) 0.0006(5) 0.37219(11) 0.0371(7) Uani 1.0 2 d . . .
N2 N 0.60353(19) -0.0045(5) 0.30255(11) 0.0373(7) Uani 1.0 2 d . . .
N3 N 0.39013(19) -0.0387(5) 0.69922(11) 0.0372(7) Uani 1.0 2 d . . .
N4 N 0.25168(19) -0.0287(5) 0.62995(11) 0.0408(8) Uani 1.0 2 d . . .
N5 N 0.36908(17) 0.1309(5) 0.12666(9) 0.0345(7) Uani 1.0 2 d . . .
N6 N 0.30067(17) 0.1247(5) 0.19612(10) 0.0371(7) Uani 1.0 2 d . . .
N7 N -0.30958(17) 0.0847(4) -0.20039(10) 0.0355(7) Uani 1.0 2 d . . .
N8 N -0.37896(17) 0.0954(4) -0.13122(10) 0.0361(7) Uani 1.0 2 d . . .
N9 N 0.2445(2) 0.2533(5) 0.37325(11) 0.0405(8) Uani 1.0 2 d . . .
N10 N 0.1067(2) 0.2399(5) 0.30363(11) 0.0438(8) Uani 1.0 2 d . . .
N11 N -0.10731(19) 0.2142(5) 0.70052(10) 0.0399(8) Uani 1.0 2 d . . .
N12 N -0.2453(2) 0.2276(5) 0.63138(11) 0.0380(8) Uani 1.0 2 d . . .
N13 N 0.87568(19) 0.3633(6) 0.12846(11) 0.0485(9) Uani 1.0 2 d . . .
N14 N 0.80679(19) 0.3481(6) 0.19791(11) 0.0441(8) Uani 1.0 2 d . . .
N15 N 0.19568(19) 0.3557(6) -0.19941(11) 0.0449(8) Uani 1.0 2 d . . .
N16 N 0.12677(19) 0.3666(5) -0.13001(11) 0.0405(8) Uani 1.0 2 d . . .
C1 C 0.6518(2) 0.0008(5) 0.35593(13) 0.0289(7) Uani 1.0 2 d . . .
C2 C 0.6051(2) 0.0096(4) 0.39774(11) 0.0243(6) Uani 1.0 2 d . . .
C3 C 0.65157(19) 0.0653(5) 0.45153(12) 0.0277(7) Uani 1.0 2 d . . .
C4 C 0.6090(2) 0.0691(5) 0.49121(11) 0.0273(7) Uani 1.0 2 d . . .
C5 C 0.5147(3) -0.0396(5) 0.38518(12) 0.0281(7) Uani 1.0 2 d . . .
C6 C 0.4720(2) -0.0351(4) 0.42551(12) 0.0268(7) Uani 1.0 2 d . . .
C7 C 0.51890(19) 0.0198(4) 0.47921(11) 0.0231(6) Uani 1.0 2 d . . .
C8 C 0.47292(19) 0.0185(4) 0.52220(11) 0.0224(6) Uani 1.0 2 d . . .
C9 C 0.5202(2) -0.0403(4) 0.57523(11) 0.0261(7) Uani 1.0 2 d . . .
C10 C 0.4784(2) -0.0505(5) 0.61575(12) 0.0280(7) Uani 1.0 2 d . . .
C11 C 0.38321(19) 0.0698(5) 0.51141(11) 0.0273(7) Uani 1.0 2 d . . .
C12 C 0.3413(2) 0.0622(5) 0.55159(12) 0.0298(7) Uani 1.0 2 d . . .
C13 C 0.3880(2) -0.0021(4) 0.60429(11) 0.0245(7) Uani 1.0 2 d . . .
C14 C 0.3418(3) -0.0236(5) 0.64631(13) 0.0316(8) Uani 1.0 2 d . . .
C15 C 0.29578(19) 0.1292(5) 0.14311(11) 0.0267(7) Uani 1.0 2 d . . .
C16 C 0.20705(18) 0.1341(5) 0.10076(11) 0.0240(6) Uani 1.0 2 d . . .
C17 C 0.2000(2) 0.1916(5) 0.04733(11) 0.0278(7) Uani 1.0 2 d . . .
C18 C 0.1170(2) 0.1954(5) 0.00720(11) 0.0281(7) Uani 1.0 2 d . . .
C19 C 0.12920(19) 0.0839(5) 0.11344(11) 0.0268(7) Uani 1.0 2 d . . .
C20 C 0.04629(19) 0.0902(5) 0.07347(11) 0.0264(7) Uani 1.0 2 d . . .
C21 C 0.03886(18) 0.1449(4) 0.01936(10) 0.0239(6) Uani 1.0 2 d . . .
C22 C -0.04964(18) 0.1429(4) -0.02355(10) 0.0233(6) Uani 1.0 2 d . . .
C23 C -0.05564(19) 0.0842(5) -0.07683(11) 0.0264(7) Uani 1.0 2 d . . .
C24 C -0.1380(2) 0.0719(5) -0.11694(11) 0.0279(7) Uani 1.0 2 d . . .
C25 C -0.1283(2) 0.1939(5) -0.01231(11) 0.0291(7) Uani 1.0 2 d . . .
C26 C -0.2115(2) 0.1849(5) -0.05284(11) 0.0291(7) Uani 1.0 2 d . . .
C27 C -0.21668(18) 0.1213(4) -0.10531(11) 0.0237(6) Uani 1.0 2 d . . .
C28 C -0.3053(2) 0.0992(4) -0.14764(11) 0.0280(7) Uani 1.0 2 d . . .
C29 C 0.1547(3) 0.2499(5) 0.35691(12) 0.0314(8) Uani 1.0 2 d . . .
C30 C 0.1082(2) 0.2582(5) 0.39914(12) 0.0274(7) Uani 1.0 2 d . . .
C31 C 0.15428(19) 0.3154(5) 0.45223(11) 0.0276(7) Uani 1.0 2 d . . .
C32 C 0.1124(2) 0.3207(5) 0.49251(11) 0.0280(7) Uani 1.0 2 d . . .
C33 C 0.0182(3) 0.2055(5) 0.38691(11) 0.0294(7) Uani 1.0 2 d . . .
C34 C -0.0247(3) 0.2124(5) 0.42681(11) 0.0291(7) Uani 1.0 2 d . . .
C35 C 0.0221(2) 0.2689(4) 0.48084(11) 0.0239(6) Uani 1.0 2 d . . .
C36 C -0.0232(2) 0.2675(4) 0.52366(11) 0.0258(7) Uani 1.0 2 d . . .
C37 C 0.0239(3) 0.2095(5) 0.57751(11) 0.0284(7) Uani 1.0 2 d . . .
C38 C -0.0188(2) 0.1991(5) 0.61718(11) 0.0282(7) Uani 1.0 2 d . . .
C39 C -0.1135(2) 0.3182(5) 0.51242(11) 0.0281(7) Uani 1.0 2 d . . .
C40 C -0.1556(2) 0.3098(5) 0.55261(11) 0.0287(7) Uani 1.0 2 d . . .
C41 C -0.1092(2) 0.2490(4) 0.60546(12) 0.0267(7) Uani 1.0 2 d . . .
C42 C -0.1553(3) 0.2307(5) 0.64750(12) 0.0313(8) Uani 1.0 2 d . . .
C43 C 0.8013(2) 0.3633(6) 0.14451(12) 0.0342(8) Uani 1.0 2 d . . .
C44 C 0.7132(2) 0.3781(5) 0.10265(11) 0.0283(7) Uani 1.0 2 d . . .
C45 C 0.7065(3) 0.4380(5) 0.04975(12) 0.0304(7) Uani 1.0 2 d . . .
C46 C 0.6249(3) 0.4457(4) 0.00959(12) 0.0274(7) Uani 1.0 2 d . . .
C47 C 0.6345(2) 0.3267(5) 0.11405(12) 0.0288(7) Uani 1.0 2 d . . .
C48 C 0.5525(2) 0.3340(5) 0.07379(11) 0.0269(7) Uani 1.0 2 d . . .
C49 C 0.5457(2) 0.3939(4) 0.02045(11) 0.0252(6) Uani 1.0 2 d . . .
C50 C 0.4572(2) 0.3939(4) -0.02264(11) 0.0242(6) Uani 1.0 2 d . . .
C51 C 0.4500(2) 0.3384(5) -0.07636(11) 0.0278(7) Uani 1.0 2 d . . .
C52 C 0.3679(2) 0.3304(5) -0.11639(11) 0.0289(7) Uani 1.0 2 d . . .
C53 C 0.3783(3) 0.4431(4) -0.01110(12) 0.0273(7) Uani 1.0 2 d . . .
C54 C 0.2968(3) 0.4372(5) -0.05092(12) 0.0278(7) Uani 1.0 2 d . . .
C55 C 0.2893(2) 0.3801(5) -0.10423(12) 0.0276(7) Uani 1.0 2 d . . .
C56 C 0.2011(3) 0.3673(5) -0.14615(12) 0.0322(7) Uani 1.0 2 d . . .
H3 H 0.7118 0.0999 0.4603 0.0333 Uiso 1.0 2 calc R . .
H4 H 0.6410 0.1053 0.5268 0.0327 Uiso 1.0 2 calc R . .
H5 H 0.4828 -0.0758 0.3496 0.0337 Uiso 1.0 2 calc R . .
H6 H 0.4116 -0.0687 0.4168 0.0322 Uiso 1.0 2 calc R . .
H9 H 0.5805 -0.0730 0.5834 0.0313 Uiso 1.0 2 calc R . .
H10 H 0.5108 -0.0898 0.6509 0.0336 Uiso 1.0 2 calc R . .
H11 H 0.3509 0.1101 0.4764 0.0327 Uiso 1.0 2 calc R . .
H12 H 0.2817 0.1000 0.5437 0.0357 Uiso 1.0 2 calc R . .
H17 H 0.2514 0.2275 0.0387 0.0333 Uiso 1.0 2 calc R . .
H18 H 0.1134 0.2321 -0.0283 0.0337 Uiso 1.0 2 calc R . .
H19 H 0.1331 0.0461 0.1489 0.0321 Uiso 1.0 2 calc R . .
H20 H -0.0053 0.0580 0.0824 0.0317 Uiso 1.0 2 calc R . .
H23 H -0.0035 0.0532 -0.0853 0.0317 Uiso 1.0 2 calc R . .
H24 H -0.1410 0.0303 -0.1519 0.0335 Uiso 1.0 2 calc R . .
H25 H -0.1253 0.2346 0.0228 0.0349 Uiso 1.0 2 calc R . .
H26 H -0.2635 0.2212 -0.0449 0.0349 Uiso 1.0 2 calc R . .
H31 H 0.2144 0.3507 0.4607 0.0332 Uiso 1.0 2 calc R . .
H32 H 0.1446 0.3590 0.5278 0.0336 Uiso 1.0 2 calc R . .
H33 H -0.0131 0.1655 0.3517 0.0352 Uiso 1.0 2 calc R . .
H34 H -0.0851 0.1794 0.4180 0.0349 Uiso 1.0 2 calc R . .
H37 H 0.0845 0.1781 0.5863 0.0341 Uiso 1.0 2 calc R . .
H38 H 0.0129 0.1582 0.6523 0.0338 Uiso 1.0 2 calc R . .
H39 H -0.1457 0.3582 0.4773 0.0337 Uiso 1.0 2 calc R . .
H40 H -0.2157 0.3451 0.5444 0.0344 Uiso 1.0 2 calc R . .
H45 H 0.7583 0.4735 0.0415 0.0364 Uiso 1.0 2 calc R . .
H46 H 0.6223 0.4860 -0.0255 0.0328 Uiso 1.0 2 calc R . .
H47 H 0.6375 0.2870 0.1492 0.0346 Uiso 1.0 2 calc R . .
H48 H 0.5008 0.2987 0.0821 0.0322 Uiso 1.0 2 calc R . .
H51 H 0.5018 0.3063 -0.0851 0.0333 Uiso 1.0 2 calc R . .
H52 H 0.3646 0.2917 -0.1517 0.0347 Uiso 1.0 2 calc R . .
H53 H 0.3812 0.4804 0.0243 0.0328 Uiso 1.0 2 calc R . .
H54 H 0.2452 0.4720 -0.0423 0.0333 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 94.61(11) yes . . .
S1 S2 N2 94.71(11) yes . . .
S4 S3 N3 94.30(11) yes . . .
S3 S4 N4 94.86(11) yes . . .
S6 S5 N5 94.44(11) yes . . .
S5 S6 N6 94.45(11) yes . . .
S8 S7 N7 94.22(11) yes . . .
S7 S8 N8 94.77(12) yes . . .
S10 S9 N9 94.73(11) yes . . .
S9 S10 N10 94.49(11) yes . . .
S12 S11 N11 94.20(10) yes . . .
S11 S12 N12 94.74(11) yes . . .
S14 S13 N13 95.05(14) yes . . .
S13 S14 N14 94.33(13) yes . . .
S16 S15 N15 94.55(13) yes . . .
S15 S16 N16 94.75(14) yes . . .
S1 N1 C1 114.6(3) yes . . .
S2 N2 C1 114.3(3) yes . . .
S3 N3 C14 114.6(3) yes . . .
S4 N4 C14 114.4(3) yes . . .
S5 N5 C15 114.52(19) yes . . .
S6 N6 C15 114.5(3) yes . . .
S7 N7 C28 114.4(3) yes . . .
S8 N8 C28 114.4(2) yes . . .
S9 N9 C29 114.4(3) yes . . .
S10 N10 C29 114.6(3) yes . . .
S11 N11 C42 114.9(3) yes . . .
S12 N12 C42 114.7(3) yes . . .
S13 N13 C43 114.7(3) yes . . .
S14 N14 C43 114.9(3) yes . . .
S15 N15 C56 114.8(3) yes . . .
S16 N16 C56 114.7(3) yes . . .
N1 C1 N2 121.7(4) yes . . .
N1 C1 C2 118.8(3) yes . . .
N2 C1 C2 119.5(3) yes . . .
C1 C2 C3 120.2(3) yes . . .
C1 C2 C5 120.9(3) yes . . .
C3 C2 C5 118.9(3) yes . . .
C2 C3 C4 120.6(3) yes . . .
C3 C4 C7 121.1(3) yes . . .
C2 C5 C6 120.3(3) yes . . .
C5 C6 C7 120.6(3) yes . . .
C4 C7 C6 118.6(3) yes . . .
C4 C7 C8 121.5(3) yes . . .
C6 C7 C8 119.8(3) yes . . .
C7 C8 C9 119.3(3) yes . . .
C7 C8 C11 122.4(3) yes . . .
C9 C8 C11 118.3(3) yes . . .
C8 C9 C10 120.9(3) yes . . .
C9 C10 C13 120.4(3) yes . . .
C8 C11 C12 121.3(3) yes . . .
C11 C12 C13 120.4(3) yes . . .
C10 C13 C12 118.7(3) yes . . .
C10 C13 C14 120.6(3) yes . . .
C12 C13 C14 120.6(3) yes . . .
N3 C14 N4 121.9(4) yes . . .
N3 C14 C13 119.7(3) yes . . .
N4 C14 C13 118.4(3) yes . . .
N5 C15 N6 122.1(3) yes . . .
N5 C15 C16 118.1(3) yes . . .
N6 C15 C16 119.8(3) yes . . .
C15 C16 C17 120.0(3) yes . . .
C15 C16 C19 120.7(3) yes . . .
C17 C16 C19 119.2(3) yes . . .
C16 C17 C18 120.4(3) yes . . .
C17 C18 C21 120.8(3) yes . . .
C16 C19 C20 120.2(3) yes . . .
C19 C20 C21 120.9(3) yes . . .
C18 C21 C20 118.4(3) yes . . .
C18 C21 C22 121.3(3) yes . . .
C20 C21 C22 120.3(3) yes . . .
C21 C22 C23 119.6(3) yes . . .
C21 C22 C25 121.8(3) yes . . .
C23 C22 C25 118.6(3) yes . . .
C22 C23 C24 120.8(3) yes . . .
C23 C24 C27 120.4(3) yes . . .
C22 C25 C26 120.9(3) yes . . .
C25 C26 C27 119.8(3) yes . . .
C24 C27 C26 119.4(3) yes . . .
C24 C27 C28 120.2(3) yes . . .
C26 C27 C28 120.3(3) yes . . .
N7 C28 N8 122.1(3) yes . . .
N7 C28 C27 119.7(3) yes . . .
N8 C28 C27 118.2(3) yes . . .
N9 C29 N10 121.8(4) yes . . .
N9 C29 C30 118.3(3) yes . . .
N10 C29 C30 119.9(3) yes . . .
C29 C30 C31 120.2(3) yes . . .
C29 C30 C33 120.7(3) yes . . .
C31 C30 C33 119.0(4) yes . . .
C30 C31 C32 121.0(3) yes . . .
C31 C32 C35 120.6(3) yes . . .
C30 C33 C34 120.4(3) yes . . .
C33 C34 C35 120.8(3) yes . . .
C32 C35 C34 118.2(3) yes . . .
C32 C35 C36 121.6(3) yes . . .
C34 C35 C36 120.3(3) yes . . .
C35 C36 C37 120.1(3) yes . . .
C35 C36 C39 121.8(3) yes . . .
C37 C36 C39 118.0(3) yes . . .
C36 C37 C38 120.7(3) yes . . .
C37 C38 C41 120.8(3) yes . . .
C36 C39 C40 120.9(3) yes . . .
C39 C40 C41 120.8(3) yes . . .
C38 C41 C40 118.7(4) yes . . .
C38 C41 C42 120.5(3) yes . . .
C40 C41 C42 120.8(3) yes . . .
N11 C42 N12 121.4(4) yes . . .
N11 C42 C41 120.1(3) yes . . .
N12 C42 C41 118.5(3) yes . . .
N13 C43 N14 121.0(3) yes . . .
N13 C43 C44 118.8(3) yes . . .
N14 C43 C44 120.2(3) yes . . .
C43 C44 C45 120.5(4) yes . . .
C43 C44 C47 121.1(3) yes . . .
C45 C44 C47 118.4(3) yes . . .
C44 C45 C46 121.1(4) yes . . .
C45 C46 C49 121.1(3) yes . . .
C44 C47 C48 120.6(3) yes . . .
C47 C48 C49 121.1(3) yes . . .
C46 C49 C48 117.7(3) yes . . .
C46 C49 C50 122.2(3) yes . . .
C48 C49 C50 120.0(3) yes . . .
C49 C50 C51 120.5(3) yes . . .
C49 C50 C53 121.7(3) yes . . .
C51 C50 C53 117.8(3) yes . . .
C50 C51 C52 121.3(4) yes . . .
C51 C52 C55 120.3(3) yes . . .
C50 C53 C54 121.0(3) yes . . .
C53 C54 C55 121.3(4) yes . . .
C52 C55 C54 118.3(3) yes . . .
C52 C55 C56 120.8(3) yes . . .
C54 C55 C56 120.9(4) yes . . .
N15 C56 N16 121.3(3) yes . . .
N15 C56 C55 120.0(4) yes . . .
N16 C56 C55 118.7(3) yes . . .
C2 C3 H3 119.704 no . . .
C4 C3 H3 119.717 no . . .
C3 C4 H4 119.461 no . . .
C7 C4 H4 119.455 no . . .
C2 C5 H5 119.872 no . . .
C6 C5 H5 119.868 no . . .
C5 C6 H6 119.707 no . . .
C7 C6 H6 119.719 no . . .
C8 C9 H9 119.568 no . . .
C10 C9 H9 119.578 no . . .
C9 C10 H10 119.797 no . . .
C13 C10 H10 119.781 no . . .
C8 C11 H11 119.359 no . . .
C12 C11 H11 119.385 no . . .
C11 C12 H12 119.829 no . . .
C13 C12 H12 119.820 no . . .
C16 C17 H17 119.793 no . . .
C18 C17 H17 119.801 no . . .
C17 C18 H18 119.572 no . . .
C21 C18 H18 119.588 no . . .
C16 C19 H19 119.890 no . . .
C20 C19 H19 119.887 no . . .
C19 C20 H20 119.566 no . . .
C21 C20 H20 119.548 no . . .
C22 C23 H23 119.592 no . . .
C24 C23 H23 119.594 no . . .
C23 C24 H24 119.804 no . . .
C27 C24 H24 119.827 no . . .
C22 C25 H25 119.540 no . . .
C26 C25 H25 119.530 no . . .
C25 C26 H26 120.087 no . . .
C27 C26 H26 120.071 no . . .
C30 C31 H31 119.479 no . . .
C32 C31 H31 119.474 no . . .
C31 C32 H32 119.703 no . . .
C35 C32 H32 119.694 no . . .
C30 C33 H33 119.811 no . . .
C34 C33 H33 119.816 no . . .
C33 C34 H34 119.620 no . . .
C35 C34 H34 119.626 no . . .
C36 C37 H37 119.656 no . . .
C38 C37 H37 119.633 no . . .
C37 C38 H38 119.586 no . . .
C41 C38 H38 119.606 no . . .
C36 C39 H39 119.534 no . . .
C40 C39 H39 119.526 no . . .
C39 C40 H40 119.618 no . . .
C41 C40 H40 119.625 no . . .
C44 C45 H45 119.446 no . . .
C46 C45 H45 119.442 no . . .
C45 C46 H46 119.474 no . . .
C49 C46 H46 119.473 no . . .
C44 C47 H47 119.693 no . . .
C48 C47 H47 119.681 no . . .
C47 C48 H48 119.448 no . . .
C49 C48 H48 119.461 no . . .
C50 C51 H51 119.365 no . . .
C52 C51 H51 119.337 no . . .
C51 C52 H52 119.874 no . . .
C55 C52 H52 119.861 no . . .
C50 C53 H53 119.493 no . . .
C54 C53 H53 119.500 no . . .
C53 C54 H54 119.350 no . . .
C55 C54 H54 119.345 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 2.0778(12) yes . .
S1 N1 1.631(4) yes . .
S2 N2 1.632(4) yes . .
S3 S4 2.0774(12) yes . .
S3 N3 1.638(4) yes . .
S4 N4 1.630(4) yes . .
S5 S6 2.0790(14) yes . .
S5 N5 1.636(3) yes . .
S6 N6 1.637(3) yes . .
S7 S8 2.0817(14) yes . .
S7 N7 1.636(3) yes . .
S8 N8 1.624(3) yes . .
S9 S10 2.0754(13) yes . .
S9 N9 1.630(4) yes . .
S10 N10 1.627(4) yes . .
S11 S12 2.0786(13) yes . .
S11 N11 1.631(4) yes . .
S12 N12 1.626(4) yes . .
S13 S14 2.0741(19) yes . .
S13 N13 1.621(3) yes . .
S14 N14 1.627(3) yes . .
S15 S16 2.0741(19) yes . .
S15 N15 1.626(3) yes . .
S16 N16 1.623(3) yes . .
N1 C1 1.340(5) yes . .
N2 C1 1.343(4) yes . .
N3 C14 1.337(4) yes . .
N4 C14 1.339(5) yes . .
N5 C15 1.332(5) yes . .
N6 C15 1.334(4) yes . .
N7 C28 1.333(4) yes . .
N8 C28 1.338(5) yes . .
N9 C29 1.334(5) yes . .
N10 C29 1.341(4) yes . .
N11 C42 1.338(4) yes . .
N12 C42 1.336(5) yes . .
N13 C43 1.343(5) yes . .
N14 C43 1.345(5) yes . .
N15 C56 1.340(5) yes . .
N16 C56 1.342(5) yes . .
C1 C2 1.466(5) yes . .
C2 C3 1.402(4) yes . .
C2 C5 1.393(5) yes . .
C3 C4 1.371(5) yes . .
C4 C7 1.389(5) yes . .
C5 C6 1.387(6) yes . .
C6 C7 1.401(4) yes . .
C7 C8 1.483(5) yes . .
C8 C9 1.396(4) yes . .
C8 C11 1.390(5) yes . .
C9 C10 1.383(5) yes . .
C10 C13 1.393(5) yes . .
C11 C12 1.375(5) yes . .
C12 C13 1.400(4) yes . .
C13 C14 1.472(5) yes . .
C15 C16 1.474(4) yes . .
C16 C17 1.398(4) yes . .
C16 C19 1.396(5) yes . .
C17 C18 1.385(4) yes . .
C18 C21 1.395(5) yes . .
C19 C20 1.382(4) yes . .
C20 C21 1.408(4) yes . .
C21 C22 1.478(4) yes . .
C22 C23 1.401(4) yes . .
C22 C25 1.390(5) yes . .
C23 C24 1.381(4) yes . .
C24 C27 1.393(5) yes . .
C25 C26 1.393(4) yes . .
C26 C27 1.395(5) yes . .
C27 C28 1.481(4) yes . .
C29 C30 1.473(6) yes . .
C30 C31 1.390(4) yes . .
C30 C33 1.393(5) yes . .
C31 C32 1.376(5) yes . .
C32 C35 1.399(5) yes . .
C33 C34 1.380(5) yes . .
C34 C35 1.410(4) yes . .
C35 C36 1.471(5) yes . .
C36 C37 1.411(4) yes . .
C36 C39 1.397(5) yes . .
C37 C38 1.374(5) yes . .
C38 C41 1.395(5) yes . .
C39 C40 1.378(5) yes . .
C40 C41 1.394(4) yes . .
C41 C42 1.469(6) yes . .
C43 C44 1.465(4) yes . .
C44 C45 1.392(5) yes . .
C44 C47 1.394(5) yes . .
C45 C46 1.371(4) yes . .
C46 C49 1.396(5) yes . .
C47 C48 1.376(4) yes . .
C48 C49 1.402(5) yes . .
C49 C50 1.480(4) yes . .
C50 C51 1.401(5) yes . .
C50 C53 1.396(5) yes . .
C51 C52 1.375(4) yes . .
C52 C55 1.400(5) yes . .
C53 C54 1.365(4) yes . .
C54 C55 1.393(5) yes . .
C55 C56 1.466(4) 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 2.839(5) no . .
N2 C5 2.867(5) no . .
N3 C10 2.869(5) no . .
N4 C12 2.845(5) no . .
N5 C17 2.826(4) no . .
N6 C19 2.873(4) no . .
N7 C24 2.869(4) no . .
N8 C26 2.838(4) no . .
N9 C31 2.825(5) no . .
N10 C33 2.877(5) no . .
N11 C38 2.870(5) no . .
N12 C40 2.841(5) no . .
N13 C45 2.838(4) no . .
N14 C47 2.884(4) no . .
N15 C52 2.876(4) no . .
N16 C54 2.846(4) no . .
C2 C7 2.802(5) no . .
C3 C6 2.769(5) no . .
C4 C5 2.772(4) no . .
C4 C9 2.993(5) no . .
C6 C11 3.025(5) no . .
C8 C13 2.804(5) no . .
C9 C12 2.767(5) no . .
C10 C11 2.765(4) no . .
C16 C21 2.808(4) no . .
C17 C20 2.774(5) no . .
C18 C19 2.781(5) no . .
C18 C23 2.996(4) no . .
C20 C25 3.022(4) no . .
C22 C27 2.802(4) no . .
C23 C26 2.777(5) no . .
C24 C25 2.774(5) no . .
C30 C35 2.805(5) no . .
C31 C34 2.766(5) no . .
C32 C33 2.777(4) no . .
C32 C37 3.015(5) no . .
C34 C39 3.022(5) no . .
C36 C41 2.809(5) no . .
C37 C40 2.769(5) no . .
C38 C39 2.770(4) no . .
C44 C49 2.810(4) no . .
C45 C48 2.757(5) no . .
C46 C47 2.763(5) no . .
C46 C51 3.034(4) no . .
C48 C53 3.018(4) no . .
C50 C55 2.808(4) no . .
C51 C54 2.754(5) no . .
C52 C53 2.767(5) no . .
S1 S4 3.292(3) no . 2_656
S1 S15 3.361(2) no . 2_645
S1 N15 3.373(4) no . 2_645
S2 S3 3.266(3) no . 2_656
S2 S5 3.3503(13) no . .
S2 N15 3.185(4) no . 2_645
S3 S2 3.266(3) no . 2_646
S3 S8 3.2575(13) no . 1_656
S3 N14 3.062(4) no . 2_646
S4 S1 3.292(3) no . 2_646
S4 S14 3.2360(19) no . 2_646
S4 N14 3.279(4) no . 2_646
S5 S2 3.3503(13) no . .
S5 S8 3.2277(17) no . 2_555
S5 N2 3.412(3) no . .
S6 S7 3.1977(17) no . 2_555
S6 S9 3.3306(17) no . .
S6 N2 3.169(3) no . .
S7 S6 3.1977(17) no . 2_545
S7 S12 3.2896(17) no . 1_554
S7 N3 3.075(3) no . 1_454
S7 N6 3.585(4) no . 2_545
S7 C10 3.589(3) no . 1_454
S8 S3 3.2575(13) no . 1_454
S8 S5 3.2277(17) no . 2_545
S8 N3 3.257(3) no . 1_454
S9 S6 3.3306(17) no . .
S9 S12 3.322(3) no . 2_556
S9 N6 3.419(3) no . .
S10 S11 3.312(3) no . 2_556
S10 S13 3.2729(17) no . 1_455
S10 N6 3.141(4) no . .
S11 S10 3.312(3) no . 2_546
S11 S16 3.3450(17) no . 1_556
S11 N7 3.101(4) no . 1_556
S11 C24 3.581(3) no . 1_556
S12 S7 3.2896(17) no . 1_556
S12 S9 3.322(3) no . 2_546
S12 N7 3.258(3) no . 1_556
S13 S10 3.2729(17) no . 1_655
S13 S16 3.573(4) no . 2_645
S13 N10 3.356(3) no . 1_655
S14 S4 3.2360(19) no . 2_656
S14 S15 3.552(4) no . 2_645
S14 N10 3.089(3) no . 1_655
S15 S1 3.361(2) no . 2_655
S15 S14 3.552(4) no . 2_655
S15 N11 3.161(3) no . 1_554
S16 S11 3.3450(17) no . 1_554
S16 S13 3.573(4) no . 2_655
S16 N11 3.320(3) no . 1_554
N1 N4 3.391(5) no . 2_656
N2 S5 3.412(3) no . .
N2 S6 3.169(3) no . .
N2 N3 3.356(5) no . 2_656
N3 S7 3.075(3) no . 1_656
N3 S8 3.257(3) no . 1_656
N3 N2 3.356(5) no . 2_646
N3 C1 3.584(5) no . 2_646
N4 N1 3.391(5) no . 2_646
N5 N8 3.348(5) no . 2_555
N6 S7 3.585(4) no . 2_555
N6 S9 3.419(3) no . .
N6 S10 3.141(4) no . .
N6 N7 3.314(5) no . 2_555
N7 S11 3.101(4) no . 1_554
N7 S12 3.258(3) no . 1_554
N7 N6 3.314(5) no . 2_545
N7 C15 3.570(5) no . 2_545
N8 N5 3.348(5) no . 2_545
N9 N12 3.416(5) no . 2_556
N10 S13 3.356(3) no . 1_455
N10 S14 3.089(3) no . 1_455
N10 N11 3.415(5) no . 2_556
N11 S15 3.161(3) no . 1_556
N11 S16 3.320(3) no . 1_556
N11 N10 3.415(5) no . 2_546
N12 N9 3.416(5) no . 2_546
N13 N16 3.576(6) no . 2_645
N14 S3 3.062(4) no . 2_656
N14 S4 3.279(4) no . 2_656
N14 N15 3.545(6) no . 2_645
N15 S1 3.373(4) no . 2_655
N15 S2 3.185(4) no . 2_655
N15 N14 3.545(6) no . 2_655
N16 N13 3.576(6) no . 2_655
C1 N3 3.584(5) no . 2_656
C1 C14 3.427(5) no . 2_656
C2 C10 3.401(5) no . 2_656
C2 C12 3.477(5) no . 2_646
C2 C13 3.517(5) no . 2_656
C3 C10 3.548(5) no . 2_656
C3 C12 3.581(5) no . 2_656
C3 C13 3.403(5) no . 2_656
C4 C8 3.457(5) no . 2_656
C4 C9 3.572(4) no . 2_656
C4 C11 3.597(5) no . 2_646
C5 C10 3.524(5) no . 2_656
C6 C8 3.486(4) no . 2_646
C6 C9 3.564(5) no . 2_656
C7 C8 3.593(4) no . 2_656
C7 C9 3.438(4) no . 2_656
C7 C11 3.557(5) no . 2_646
C8 C4 3.457(5) no . 2_646
C8 C6 3.486(4) no . 2_656
C8 C7 3.593(4) no . 2_646
C9 C4 3.572(4) no . 2_646
C9 C6 3.564(5) no . 2_646
C9 C7 3.438(4) no . 2_646
C10 S7 3.589(3) no . 1_656
C10 C2 3.401(5) no . 2_646
C10 C3 3.548(5) no . 2_646
C10 C5 3.524(5) no . 2_646
C11 C4 3.597(5) no . 2_656
C11 C7 3.557(5) no . 2_656
C12 C2 3.477(5) no . 2_656
C12 C3 3.581(5) no . 2_646
C13 C2 3.517(5) no . 2_646
C13 C3 3.403(5) no . 2_646
C14 C1 3.427(5) no . 2_646
C15 N7 3.570(5) no . 2_555
C15 C28 3.387(5) no . 2_555
C16 C24 3.396(5) no . 2_555
C16 C26 3.466(5) no . 2_545
C16 C27 3.511(5) no . 2_555
C17 C24 3.555(5) no . 2_555
C17 C26 3.556(5) no . 2_555
C17 C27 3.406(5) no . 2_555
C18 C22 3.453(5) no . 2_555
C18 C23 3.599(5) no . 2_555
C18 C25 3.593(5) no . 2_555
C19 C24 3.516(5) no . 2_555
C20 C22 3.470(5) no . 2_545
C20 C23 3.559(5) no . 2_555
C21 C22 3.589(5) no . 2_555
C21 C23 3.463(5) no . 2_555
C21 C25 3.559(5) no . 2_545
C22 C18 3.453(5) no . 2_545
C22 C20 3.470(5) no . 2_555
C22 C21 3.589(5) no . 2_545
C23 C18 3.599(5) no . 2_545
C23 C20 3.559(5) no . 2_545
C23 C21 3.463(5) no . 2_545
C24 S11 3.581(3) no . 1_554
C24 C16 3.396(5) no . 2_545
C24 C17 3.555(5) no . 2_545
C24 C19 3.516(5) no . 2_545
C25 C18 3.593(5) no . 2_545
C25 C21 3.559(5) no . 2_555
C26 C16 3.466(5) no . 2_555
C26 C17 3.556(5) no . 2_545
C27 C16 3.511(5) no . 2_545
C27 C17 3.406(5) no . 2_545
C28 C15 3.387(5) no . 2_545
C29 C42 3.463(5) no . 2_556
C30 C38 3.440(5) no . 2_556
C30 C40 3.454(5) no . 2_546
C30 C41 3.535(5) no . 2_556
C31 C38 3.599(5) no . 2_556
C31 C40 3.561(5) no . 2_556
C31 C41 3.432(5) no . 2_556
C32 C36 3.479(5) no . 2_556
C32 C39 3.584(5) no . 2_556
C33 C38 3.554(5) no . 2_556
C33 C41 3.561(5) no . 2_546
C34 C36 3.441(5) no . 2_546
C34 C37 3.581(5) no . 2_556
C35 C36 3.591(4) no . 2_556
C35 C37 3.485(4) no . 2_556
C35 C39 3.527(5) no . 2_546
C36 C32 3.479(5) no . 2_546
C36 C34 3.441(5) no . 2_556
C36 C35 3.591(4) no . 2_546
C37 C34 3.581(5) no . 2_546
C37 C35 3.485(4) no . 2_546
C38 C30 3.440(5) no . 2_546
C38 C31 3.599(5) no . 2_546
C38 C33 3.554(5) no . 2_546
C39 C32 3.584(5) no . 2_546
C39 C35 3.527(5) no . 2_556
C40 C30 3.454(5) no . 2_556
C40 C31 3.561(5) no . 2_546
C41 C30 3.535(5) no . 2_546
C41 C31 3.432(5) no . 2_546
C41 C33 3.561(5) no . 2_556
C42 C29 3.463(5) no . 2_546
C43 C56 3.571(6) no . 2_645
C44 C52 3.549(5) no . 2_655
C44 C54 3.423(5) no . 2_645
C44 C55 3.585(5) no . 2_645
C45 C54 3.594(5) no . 2_655
C45 C55 3.466(5) no . 2_655
C46 C50 3.524(5) no . 2_655
C46 C53 3.581(5) no . 2_655
C47 C52 3.573(5) no . 2_645
C47 C54 3.558(5) no . 2_645
C47 C55 3.462(5) no . 2_645
C48 C50 3.413(5) no . 2_645
C48 C51 3.569(5) no . 2_645
C48 C53 3.564(5) no . 2_645
C49 C51 3.496(5) no . 2_655
C49 C53 3.488(5) no . 2_645
C50 C46 3.524(5) no . 2_645
C50 C48 3.413(5) no . 2_655
C51 C48 3.569(5) no . 2_655
C51 C49 3.496(5) no . 2_645
C52 C44 3.549(5) no . 2_645
C52 C47 3.573(5) no . 2_655
C53 C46 3.581(5) no . 2_645
C53 C48 3.564(5) no . 2_655
C53 C49 3.488(5) no . 2_655
C54 C44 3.423(5) no . 2_655
C54 C45 3.594(5) no . 2_645
C54 C47 3.558(5) no . 2_655
C55 C44 3.585(5) no . 2_655
C55 C45 3.466(5) no . 2_645
C55 C47 3.462(5) no . 2_655
C56 C43 3.571(6) no . 2_655
N1 H3 2.5406 no . .
N2 H5 2.5744 no . .
N3 H10 2.5718 no . .
N4 H12 2.5611 no . .
N5 H17 2.5270 no . .
N6 H19 2.5842 no . .
N7 H24 2.5703 no . .
N8 H26 2.5498 no . .
N9 H31 2.5182 no . .
N10 H33 2.5835 no . .
N11 H38 2.5694 no . .
N12 H40 2.5487 no . .
N13 H45 2.5364 no . .
N14 H47 2.5896 no . .
N15 H52 2.5838 no . .
N16 H54 2.5469 no . .
C1 H3 2.6421 no . .
C1 H5 2.6479 no . .
C2 H4 3.2448 no . .
C2 H6 3.2475 no . .
C3 H5 3.2490 no . .
C4 H6 3.2401 no . .
C4 H9 2.7257 no . .
C5 H3 3.2468 no . .
C6 H4 3.2401 no . .
C6 H11 2.7987 no . .
C7 H3 3.2385 no . .
C7 H5 3.2583 no . .
C7 H9 2.6264 no . .
C7 H11 2.6773 no . .
C8 H4 2.6606 no . .
C8 H6 2.6437 no . .
C8 H10 3.2531 no . .
C8 H12 3.2451 no . .
C9 H4 2.7564 no . .
C9 H11 3.2331 no . .
C10 H12 3.2436 no . .
C11 H6 2.7721 no . .
C11 H9 3.2333 no . .
C12 H10 3.2447 no . .
C13 H9 3.2445 no . .
C13 H11 3.2433 no . .
C14 H10 2.6444 no . .
C14 H12 2.6539 no . .
C15 H17 2.6401 no . .
C15 H19 2.6530 no . .
C16 H18 3.2512 no . .
C16 H20 3.2449 no . .
C17 H19 3.2510 no . .
C18 H20 3.2469 no . .
C18 H23 2.7305 no . .
C19 H17 3.2498 no . .
C20 H18 3.2492 no . .
C20 H25 2.7924 no . .
C21 H17 3.2526 no . .
C21 H19 3.2642 no . .
C21 H23 2.6351 no . .
C21 H25 2.6654 no . .
C22 H18 2.6598 no . .
C22 H20 2.6542 no . .
C22 H24 3.2552 no . .
C22 H26 3.2581 no . .
C23 H18 2.7610 no . .
C23 H25 3.2412 no . .
C24 H26 3.2483 no . .
C25 H20 2.7687 no . .
C25 H23 3.2397 no . .
C26 H24 3.2475 no . .
C27 H23 3.2422 no . .
C27 H25 3.2497 no . .
C28 H24 2.6424 no . .
C28 H26 2.6529 no . .
C29 H31 2.6301 no . .
C29 H33 2.6487 no . .
C30 H32 3.2432 no . .
C30 H34 3.2420 no . .
C31 H33 3.2390 no . .
C32 H34 3.2510 no . .
C32 H37 2.7597 no . .
C33 H31 3.2376 no . .
C34 H32 3.2533 no . .
C34 H39 2.7949 no . .
C35 H31 3.2460 no . .
C35 H33 3.2628 no . .
C35 H37 2.6516 no . .
C35 H39 2.6683 no . .
C36 H32 2.6672 no . .
C36 H34 2.6527 no . .
C36 H38 3.2567 no . .
C36 H40 3.2496 no . .
C37 H32 2.7863 no . .
C37 H39 3.2503 no . .
C38 H40 3.2407 no . .
C39 H34 2.7695 no . .
C39 H37 3.2490 no . .
C40 H38 3.2403 no . .
C41 H37 3.2435 no . .
C41 H39 3.2442 no . .
C42 H38 2.6399 no . .
C42 H40 2.6446 no . .
C43 H45 2.6322 no . .
C43 H47 2.6493 no . .
C44 H46 3.2399 no . .
C44 H48 3.2411 no . .
C45 H47 3.2347 no . .
C46 H48 3.2373 no . .
C46 H51 2.7778 no . .
C47 H45 3.2335 no . .
C48 H46 3.2382 no . .
C48 H53 2.7897 no . .
C49 H45 3.2428 no . .
C49 H47 3.2546 no . .
C49 H51 2.6491 no . .
C49 H53 2.6689 no . .
C50 H46 2.6786 no . .
C50 H48 2.6428 no . .
C50 H52 3.2551 no . .
C50 H54 3.2373 no . .
C51 H46 2.8110 no . .
C51 H53 3.2379 no . .
C52 H54 3.2386 no . .
C53 H48 2.7615 no . .
C53 H51 3.2365 no . .
C54 H52 3.2407 no . .
C55 H51 3.2424 no . .
C55 H53 3.2382 no . .
C56 H52 2.6524 no . .
C56 H54 2.6402 no . .
H3 H4 2.2892 no . .
H4 H9 2.3368 no . .
H5 H6 2.3112 no . .
H6 H11 2.3964 no . .
H9 H10 2.3043 no . .
H11 H12 2.2943 no . .
H17 H18 2.3059 no . .
H18 H23 2.3412 no . .
H19 H20 2.3047 no . .
H20 H25 2.3879 no . .
H23 H24 2.3021 no . .
H25 H26 2.3179 no . .
H31 H32 2.2949 no . .
H32 H37 2.3779 no . .
H33 H34 2.3017 no . .
H34 H39 2.3922 no . .
H37 H38 2.2926 no . .
H39 H40 2.2956 no . .
H45 H46 2.2854 no . .
H46 H51 2.4040 no . .
H47 H48 2.2938 no . .
H48 H53 2.3852 no . .
H51 H52 2.2937 no . .
H53 H54 2.2790 no . .
S1 H33 3.2368 no . 1_655
S1 H34 2.9775 no . 1_655
S1 H37 3.4127 no . 2_646
S2 H47 3.5128 no . .
S2 H52 3.0114 no . 2_645
S3 H47 2.8916 no . 2_646
S4 H33 3.5236 no . 2_546
S4 H34 3.2636 no . 2_546
S4 H37 3.0602 no . .
S4 H38 3.2733 no . .
S5 H47 3.2167 no . .
S5 H48 2.9341 no . .
S5 H51 3.4123 no . 2_645
S6 H5 3.0538 no . .
S6 H10 3.4687 no . 2_656
S7 H10 2.8298 no . 1_454
S8 H47 3.5558 no . 2_545
S8 H48 3.3171 no . 2_545
S8 H51 3.0988 no . 1_455
S8 H52 3.2680 no . 1_455
S9 H6 3.4120 no . .
S9 H9 2.9290 no . 2_656
S9 H10 3.2130 no . 2_656
S10 H19 3.0675 no . .
S10 H24 3.4634 no . 2_555
S11 H24 2.8439 no . 1_556
S12 H5 3.2732 no . 2_556
S12 H6 3.0982 no . 2_556
S12 H9 3.3540 no . 1_455
S13 H19 3.5890 no . 1_655
S13 H20 3.3174 no . 1_655
S13 H23 2.9844 no . 2_655
S13 H24 3.2355 no . 2_655
S14 H33 2.9892 no . 1_655
S14 H38 3.5524 no . 2_656
S15 H38 2.9255 no . 1_554
S16 H19 3.2485 no . 2_555
S16 H20 3.0425 no . 2_555
S16 H23 3.3928 no . .
N1 H32 2.8176 no . 2_646
N1 H34 2.8920 no . 1_655
N1 H37 3.4755 no . 2_646
N4 H34 3.2745 no . 2_546
N4 H37 2.9124 no . .
N4 H39 2.8537 no . 2_546
N5 H46 2.8294 no . 2_645
N5 H48 2.8973 no . .
N5 H51 3.4551 no . 2_645
N8 H48 3.3459 no . 2_545
N8 H51 2.9117 no . 1_455
N8 H53 2.8659 no . 2_545
N9 H6 3.4101 no . .
N9 H9 2.8959 no . 2_656
N9 H11 2.8443 no . .
N12 H4 2.8595 no . 1_455
N12 H6 2.9062 no . 2_556
N12 H9 3.3952 no . 1_455
N13 H20 3.3149 no . 1_655
N13 H23 2.8968 no . 2_655
N13 H25 2.8510 no . 1_655
N16 H18 2.8393 no . .
N16 H20 2.8920 no . 2_555
N16 H23 3.4543 no . .
C2 H10 3.4282 no . 2_656
C2 H12 3.5271 no . 2_646
C3 H12 3.4986 no . 2_646
C3 H31 2.9881 no . 2_646
C3 H32 3.4001 no . 2_646
C3 H40 3.3132 no . 1_655
C4 H6 3.5898 no . 2_656
C4 H11 3.4176 no . 2_646
C4 H31 3.0825 no . 2_646
C4 H40 3.3169 no . 1_655
C5 H10 3.3568 no . 2_656
C6 H4 3.5492 no . 2_646
C6 H9 3.4163 no . 2_656
C7 H9 3.4705 no . 2_656
C7 H11 3.5638 no . 2_646
C8 H4 3.4943 no . 2_646
C8 H6 3.5763 no . 2_656
C9 H6 3.5447 no . 2_656
C10 H5 3.5354 no . 2_656
C11 H4 3.4715 no . 2_646
C11 H31 3.2584 no . .
C11 H40 3.0336 no . 2_546
C12 H3 3.4208 no . 2_646
C12 H31 3.2901 no . .
C12 H39 3.2599 no . 2_546
C12 H40 3.0604 no . 2_546
C13 H3 3.4341 no . 2_646
C16 H24 3.4238 no . 2_555
C16 H26 3.5220 no . 2_545
C17 H26 3.5332 no . 2_545
C17 H45 2.9892 no . 2_645
C17 H46 3.3345 no . 2_645
C17 H54 3.2858 no . .
C18 H20 3.5581 no . 2_555
C18 H25 3.4156 no . 2_545
C18 H45 3.0574 no . 2_645
C18 H54 3.3310 no . .
C19 H24 3.3492 no . 2_555
C20 H18 3.5247 no . 2_545
C20 H23 3.4299 no . 2_555
C21 H23 3.5136 no . 2_555
C21 H25 3.5465 no . 2_545
C22 H18 3.5059 no . 2_545
C22 H20 3.5645 no . 2_555
C23 H20 3.5544 no . 2_555
C24 H19 3.5162 no . 2_555
C25 H18 3.4691 no . 2_545
C25 H45 3.2479 no . 1_455
C25 H54 3.0612 no . 2_545
C26 H17 3.3910 no . 2_545
C26 H45 3.3227 no . 1_455
C26 H53 3.2983 no . 2_545
C26 H54 3.0514 no . 2_545
C27 H17 3.4337 no . 2_545
C30 H38 3.4743 no . 2_556
C30 H40 3.5013 no . 2_546
C31 H3 3.2709 no . 2_656
C31 H11 3.2878 no . .
C31 H12 2.9973 no . .
C31 H40 3.5121 no . 2_546
C32 H3 3.3145 no . 2_656
C32 H12 3.0153 no . .
C32 H34 3.5599 no . 2_556
C32 H39 3.4211 no . 2_546
C33 H38 3.4002 no . 2_556
C34 H32 3.5540 no . 2_546
C34 H37 3.4682 no . 2_556
C35 H37 3.5547 no . 2_556
C35 H39 3.5137 no . 2_546
C36 H32 3.5276 no . 2_546
C36 H34 3.5109 no . 2_556
C37 H34 3.5063 no . 2_556
C38 H33 3.4520 no . 2_556
C39 H3 3.0735 no . 1_455
C39 H12 3.2787 no . 2_556
C39 H32 3.4520 no . 2_546
C40 H3 3.0238 no . 1_455
C40 H4 3.3740 no . 1_455
C40 H12 3.3667 no . 2_556
C40 H31 3.4184 no . 2_546
C41 H31 3.4746 no . 2_546
C41 H33 3.5435 no . 2_556
C44 H52 3.5823 no . 2_655
C44 H54 3.4572 no . 2_645
C45 H17 3.2832 no . 2_655
C45 H25 3.2555 no . 1_655
C45 H26 3.0330 no . 1_655
C45 H54 3.4560 no . 2_645
C46 H17 3.2865 no . 2_655
C46 H26 3.0095 no . 1_655
C46 H53 3.4530 no . 2_645
C47 H52 3.4823 no . 2_655
C48 H51 3.5366 no . 2_655
C49 H51 3.5830 no . 2_655
C49 H53 3.5004 no . 2_645
C50 H46 3.5491 no . 2_645
C50 H48 3.4402 no . 2_655
C51 H48 3.4147 no . 2_655
C52 H47 3.3868 no . 2_655
C53 H17 3.0773 no . .
C53 H26 3.2899 no . 2_555
C53 H46 3.4213 no . 2_645
C54 H17 3.0012 no . .
C54 H18 3.4188 no . .
C54 H26 3.3501 no . 2_555
C54 H45 3.4731 no . 2_645
C55 H45 3.5226 no . 2_645
C55 H47 3.4641 no . 2_655
H3 C12 3.4208 no . 2_656
H3 C13 3.4341 no . 2_656
H3 C31 3.2709 no . 2_646
H3 C32 3.3145 no . 2_646
H3 C39 3.0735 no . 1_655
H3 C40 3.0238 no . 1_655
H3 H31 2.6830 no . 2_646
H3 H32 2.7748 no . 2_646
H3 H39 2.8269 no . 1_655
H3 H40 2.7432 no . 1_655
H4 N12 2.8595 no . 1_655
H4 C6 3.5492 no . 2_656
H4 C8 3.4943 no . 2_656
H4 C11 3.4715 no . 2_656
H4 C40 3.3740 no . 1_655
H4 H6 2.9967 no . 2_656
H4 H11 3.5689 no . 2_646
H4 H31 2.8473 no . 2_646
H4 H40 2.7506 no . 1_655
H5 S6 3.0538 no . .
H5 S12 3.2732 no . 2_546
H5 C10 3.5354 no . 2_646
H5 H10 3.4995 no . 2_656
H6 S9 3.4120 no . .
H6 S12 3.0982 no . 2_546
H6 N9 3.4101 no . .
H6 N12 2.9062 no . 2_546
H6 C4 3.5898 no . 2_646
H6 C8 3.5763 no . 2_646
H6 C9 3.5447 no . 2_646
H6 H4 2.9967 no . 2_646
H6 H9 3.5701 no . 2_656
H6 H40 3.5423 no . 2_546
H9 S9 2.9290 no . 2_646
H9 S12 3.3540 no . 1_655
H9 N9 2.8959 no . 2_646
H9 N12 3.3952 no . 1_655
H9 C6 3.4163 no . 2_646
H9 C7 3.4705 no . 2_646
H9 H6 3.5701 no . 2_646
H9 H11 3.1099 no . 2_646
H10 S6 3.4687 no . 2_646
H10 S7 2.8298 no . 1_656
H10 S9 3.2130 no . 2_646
H10 C2 3.4282 no . 2_646
H10 C5 3.3568 no . 2_646
H10 H5 3.4995 no . 2_646
H11 N9 2.8443 no . .
H11 C4 3.4176 no . 2_656
H11 C7 3.5638 no . 2_656
H11 C31 3.2878 no . .
H11 H4 3.5689 no . 2_656
H11 H9 3.1099 no . 2_656
H11 H31 2.6782 no . .
H11 H40 2.7721 no . 2_546
H12 C2 3.5271 no . 2_656
H12 C3 3.4986 no . 2_656
H12 C31 2.9973 no . .
H12 C32 3.0153 no . .
H12 C39 3.2787 no . 2_546
H12 C40 3.3667 no . 2_546
H12 H31 2.7393 no . .
H12 H32 2.7713 no . .
H12 H39 2.6675 no . 2_546
H12 H40 2.8424 no . 2_546
H17 C26 3.3910 no . 2_555
H17 C27 3.4337 no . 2_555
H17 C45 3.2832 no . 2_645
H17 C46 3.2865 no . 2_645
H17 C53 3.0773 no . .
H17 C54 3.0012 no . .
H17 H26 3.5602 no . 2_555
H17 H45 2.7157 no . 2_645
H17 H46 2.7238 no . 2_645
H17 H53 2.8287 no . .
H17 H54 2.6959 no . .
H18 N16 2.8393 no . .
H18 C20 3.5247 no . 2_555
H18 C22 3.5059 no . 2_555
H18 C25 3.4691 no . 2_555
H18 C54 3.4188 no . .
H18 H20 2.9723 no . 2_555
H18 H25 3.5869 no . 2_545
H18 H45 2.8263 no . 2_645
H18 H54 2.7891 no . .
H19 S10 3.0675 no . .
H19 S13 3.5890 no . 1_455
H19 S16 3.2485 no . 2_545
H19 C24 3.5162 no . 2_545
H19 H24 3.4881 no . 2_555
H20 S13 3.3174 no . 1_455
H20 S16 3.0425 no . 2_545
H20 N13 3.3149 no . 1_455
H20 N16 2.8920 no . 2_545
H20 C18 3.5581 no . 2_545
H20 C22 3.5645 no . 2_545
H20 C23 3.5544 no . 2_545
H20 H18 2.9723 no . 2_545
H20 H23 3.5674 no . 2_555
H23 S13 2.9844 no . 2_645
H23 S16 3.3928 no . .
H23 N13 2.8968 no . 2_645
H23 N16 3.4543 no . .
H23 C20 3.4299 no . 2_545
H23 C21 3.5136 no . 2_545
H23 H20 3.5674 no . 2_545
H23 H25 3.1439 no . 2_545
H24 S10 3.4634 no . 2_545
H24 S11 2.8439 no . 1_554
H24 S13 3.2355 no . 2_645
H24 C16 3.4238 no . 2_545
H24 C19 3.3492 no . 2_545
H24 H19 3.4881 no . 2_545
H25 N13 2.8510 no . 1_455
H25 C18 3.4156 no . 2_555
H25 C21 3.5465 no . 2_555
H25 C45 3.2555 no . 1_455
H25 H18 3.5869 no . 2_555
H25 H23 3.1439 no . 2_555
H25 H45 2.6478 no . 1_455
H25 H54 2.8084 no . 2_545
H26 C16 3.5220 no . 2_555
H26 C17 3.5332 no . 2_555
H26 C45 3.0330 no . 1_455
H26 C46 3.0095 no . 1_455
H26 C53 3.2899 no . 2_545
H26 C54 3.3501 no . 2_545
H26 H17 3.5602 no . 2_545
H26 H45 2.7996 no . 1_455
H26 H46 2.7557 no . 1_455
H26 H51 3.5395 no . 1_455
H26 H53 2.6918 no . 2_545
H26 H54 2.8072 no . 2_545
H31 C3 2.9881 no . 2_656
H31 C4 3.0825 no . 2_656
H31 C11 3.2584 no . .
H31 C12 3.2901 no . .
H31 C40 3.4184 no . 2_556
H31 C41 3.4746 no . 2_556
H31 H3 2.6830 no . 2_656
H31 H4 2.8473 no . 2_656
H31 H11 2.6782 no . .
H31 H12 2.7393 no . .
H31 H40 3.5615 no . 2_556
H32 N1 2.8176 no . 2_656
H32 C3 3.4001 no . 2_656
H32 C34 3.5540 no . 2_556
H32 C36 3.5276 no . 2_556
H32 C39 3.4520 no . 2_556
H32 H3 2.7748 no . 2_656
H32 H12 2.7713 no . .
H32 H34 2.9799 no . 2_556
H32 H39 3.5962 no . 2_556
H33 S1 3.2368 no . 1_455
H33 S4 3.5236 no . 2_556
H33 S14 2.9892 no . 1_455
H33 C38 3.4520 no . 2_546
H33 C41 3.5435 no . 2_546
H33 H38 3.5481 no . 2_556
H34 S1 2.9775 no . 1_455
H34 S4 3.2636 no . 2_556
H34 N1 2.8920 no . 1_455
H34 N4 3.2745 no . 2_556
H34 C32 3.5599 no . 2_546
H34 C36 3.5109 no . 2_546
H34 C37 3.5063 no . 2_546
H34 H32 2.9799 no . 2_546
H34 H37 3.5917 no . 2_556
H37 S1 3.4127 no . 2_656
H37 S4 3.0602 no . .
H37 N1 3.4755 no . 2_656
H37 N4 2.9124 no . .
H37 C34 3.4682 no . 2_546
H37 C35 3.5547 no . 2_546
H37 H34 3.5917 no . 2_546
H37 H39 3.1300 no . 2_546
H38 S4 3.2733 no . .
H38 S14 3.5524 no . 2_646
H38 S15 2.9255 no . 1_556
H38 C30 3.4743 no . 2_546
H38 C33 3.4002 no . 2_546
H38 H33 3.5481 no . 2_546
H39 N4 2.8537 no . 2_556
H39 C12 3.2599 no . 2_556
H39 C32 3.4211 no . 2_556
H39 C35 3.5137 no . 2_556
H39 H3 2.8269 no . 1_455
H39 H12 2.6675 no . 2_556
H39 H32 3.5962 no . 2_546
H39 H37 3.1300 no . 2_556
H40 C3 3.3132 no . 1_455
H40 C4 3.3169 no . 1_455
H40 C11 3.0336 no . 2_556
H40 C12 3.0604 no . 2_556
H40 C30 3.5013 no . 2_556
H40 C31 3.5121 no . 2_556
H40 H3 2.7432 no . 1_455
H40 H4 2.7506 no . 1_455
H40 H6 3.5423 no . 2_556
H40 H11 2.7721 no . 2_556
H40 H12 2.8424 no . 2_556
H40 H31 3.5615 no . 2_546
H45 C17 2.9892 no . 2_655
H45 C18 3.0574 no . 2_655
H45 C25 3.2479 no . 1_655
H45 C26 3.3227 no . 1_655
H45 C54 3.4731 no . 2_655
H45 C55 3.5226 no . 2_655
H45 H17 2.7157 no . 2_655
H45 H18 2.8263 no . 2_655
H45 H25 2.6478 no . 1_655
H45 H26 2.7996 no . 1_655
H45 H54 3.5890 no . 2_655
H46 N5 2.8294 no . 2_655
H46 C17 3.3345 no . 2_655
H46 C50 3.5491 no . 2_655
H46 C53 3.4213 no . 2_655
H46 H17 2.7238 no . 2_655
H46 H26 2.7557 no . 1_655
H46 H48 3.0251 no . 2_655
H46 H53 3.5602 no . 2_655
H47 S2 3.5128 no . .
H47 S3 2.8916 no . 2_656
H47 S5 3.2167 no . .
H47 S8 3.5558 no . 2_555
H47 C52 3.3868 no . 2_645
H47 C55 3.4641 no . 2_645
H47 H52 3.5658 no . 2_645
H48 S5 2.9341 no . .
H48 S8 3.3171 no . 2_555
H48 N5 2.8973 no . .
H48 N8 3.3459 no . 2_555
H48 C50 3.4402 no . 2_645
H48 C51 3.4147 no . 2_645
H48 H46 3.0251 no . 2_645
H48 H51 3.5462 no . 2_645
H51 S5 3.4123 no . 2_655
H51 S8 3.0988 no . 1_655
H51 N5 3.4551 no . 2_655
H51 N8 2.9117 no . 1_655
H51 C48 3.5366 no . 2_645
H51 C49 3.5830 no . 2_645
H51 H26 3.5395 no . 1_655
H51 H48 3.5462 no . 2_655
H51 H53 3.0849 no . 2_645
H52 S2 3.0114 no . 2_655
H52 S8 3.2680 no . 1_655
H52 C44 3.5823 no . 2_645
H52 C47 3.4823 no . 2_645
H52 H47 3.5658 no . 2_655
H53 N8 2.8659 no . 2_555
H53 C26 3.2983 no . 2_555
H53 C46 3.4530 no . 2_655
H53 C49 3.5004 no . 2_655
H53 H17 2.8287 no . .
H53 H26 2.6918 no . 2_555
H53 H46 3.5602 no . 2_645
H53 H51 3.0849 no . 2_655
H54 C17 3.2858 no . .
H54 C18 3.3310 no . .
H54 C25 3.0612 no . 2_555
H54 C26 3.0514 no . 2_555
H54 C44 3.4572 no . 2_655
H54 C45 3.4560 no . 2_655
H54 H17 2.6959 no . .
H54 H18 2.7891 no . .
H54 H25 2.8084 no . 2_555
H54 H26 2.8072 no . 2_555
H54 H45 3.5890 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 0.53(14) no . . . .
S1 S2 N2 C1 -1.2(3) no . . . .
S4 S3 N3 C14 -0.2(3) no . . . .
N3 S3 S4 N4 0.29(15) no . . . .
S3 S4 N4 C14 -0.3(3) no . . . .
S6 S5 N5 C15 -0.2(3) no . . . .
N5 S5 S6 N6 -0.65(13) no . . . .
S5 S6 N6 C15 1.5(3) no . . . .
S8 S7 N7 C28 1.0(2) no . . . .
N7 S7 S8 N8 -0.62(12) no . . . .
S7 S8 N8 C28 0.1(2) no . . . .
S10 S9 N9 C29 -0.4(3) no . . . .
N9 S9 S10 N10 0.59(16) no . . . .
S9 S10 N10 C29 -0.7(3) no . . . .
S12 S11 N11 C42 -0.7(3) no . . . .
N11 S11 S12 N12 0.94(16) no . . . .
S11 S12 N12 C42 -1.1(3) no . . . .
S14 S13 N13 C43 0.6(4) no . . . .
N13 S13 S14 N14 -0.5(3) no . . . .
S13 S14 N14 C43 0.4(3) no . . . .
S16 S15 N15 C56 1.2(3) no . . . .
N15 S15 S16 N16 -0.8(2) no . . . .
S15 S16 N16 C56 0.4(3) no . . . .
S1 N1 C1 N2 -1.2(5) no . . . .
S1 N1 C1 C2 179.7(2) no . . . .
S2 N2 C1 N1 1.7(4) no . . . .
S2 N2 C1 C2 -179.2(2) no . . . .
S3 N3 C14 N4 0.0(5) no . . . .
S3 N3 C14 C13 -179.5(2) no . . . .
S4 N4 C14 N3 0.3(5) no . . . .
S4 N4 C14 C13 179.7(2) no . . . .
S5 N5 C15 N6 1.5(4) no . . . .
S5 N5 C15 C16 -179.03(19) no . . . .
S6 N6 C15 N5 -2.1(4) no . . . .
S6 N6 C15 C16 178.4(2) no . . . .
S7 N7 C28 N8 -1.3(4) no . . . .
S7 N7 C28 C27 179.11(18) no . . . .
S8 N8 C28 N7 0.7(4) no . . . .
S8 N8 C28 C27 -179.72(18) no . . . .
S9 N9 C29 N10 -0.0(5) no . . . .
S9 N9 C29 C30 -179.8(3) no . . . .
S10 N10 C29 N9 0.6(5) no . . . .
S10 N10 C29 C30 -179.7(3) no . . . .
S11 N11 C42 N12 0.0(5) no . . . .
S11 N11 C42 C41 -178.7(2) no . . . .
S12 N12 C42 N11 0.9(5) no . . . .
S12 N12 C42 C41 179.6(2) no . . . .
S13 N13 C43 N14 -0.5(6) no . . . .
S13 N13 C43 C44 -179.8(3) no . . . .
S14 N14 C43 N13 -0.0(6) no . . . .
S14 N14 C43 C44 179.3(3) no . . . .
S15 N15 C56 N16 -1.2(5) no . . . .
S15 N15 C56 C55 178.5(3) no . . . .
S16 N16 C56 N15 0.4(5) no . . . .
S16 N16 C56 C55 -179.3(3) no . . . .
N1 C1 C2 C3 16.5(5) no . . . .
N1 C1 C2 C5 -162.5(3) no . . . .
N2 C1 C2 C3 -162.7(3) no . . . .
N2 C1 C2 C5 18.4(5) no . . . .
C1 C2 C3 C4 -178.2(3) no . . . .
C1 C2 C5 C6 178.4(3) no . . . .
C3 C2 C5 C6 -0.6(5) no . . . .
C5 C2 C3 C4 0.7(5) no . . . .
C2 C3 C4 C7 -0.6(5) no . . . .
C3 C4 C7 C6 0.2(5) no . . . .
C3 C4 C7 C8 178.3(3) no . . . .
C2 C5 C6 C7 0.3(5) no . . . .
C5 C6 C7 C4 -0.1(4) no . . . .
C5 C6 C7 C8 -178.2(3) no . . . .
C4 C7 C8 C9 -37.3(4) no . . . .
C4 C7 C8 C11 144.2(3) no . . . .
C6 C7 C8 C9 140.7(3) no . . . .
C6 C7 C8 C11 -37.7(4) no . . . .
C7 C8 C9 C10 -177.3(3) no . . . .
C7 C8 C11 C12 178.0(3) no . . . .
C9 C8 C11 C12 -0.4(4) no . . . .
C11 C8 C9 C10 1.2(4) no . . . .
C8 C9 C10 C13 0.0(5) no . . . .
C9 C10 C13 C12 -1.9(5) no . . . .
C9 C10 C13 C14 176.2(3) no . . . .
C8 C11 C12 C13 -1.5(5) no . . . .
C11 C12 C13 C10 2.7(5) no . . . .
C11 C12 C13 C14 -175.5(3) no . . . .
C10 C13 C14 N3 18.8(5) no . . . .
C10 C13 C14 N4 -160.7(3) no . . . .
C12 C13 C14 N3 -163.1(3) no . . . .
C12 C13 C14 N4 17.4(5) no . . . .
N5 C15 C16 C17 -17.9(5) no . . . .
N5 C15 C16 C19 162.9(3) no . . . .
N6 C15 C16 C17 161.7(3) no . . . .
N6 C15 C16 C19 -17.6(5) no . . . .
C15 C16 C17 C18 179.6(3) no . . . .
C15 C16 C19 C20 179.6(3) no . . . .
C17 C16 C19 C20 0.3(5) no . . . .
C19 C16 C17 C18 -1.2(5) no . . . .
C16 C17 C18 C21 1.0(5) no . . . .
C17 C18 C21 C20 0.1(5) no . . . .
C17 C18 C21 C22 -178.1(3) no . . . .
C16 C19 C20 C21 0.8(5) no . . . .
C19 C20 C21 C18 -1.0(5) no . . . .
C19 C20 C21 C22 177.2(3) no . . . .
C18 C21 C22 C23 37.4(4) no . . . .
C18 C21 C22 C25 -144.1(3) no . . . .
C20 C21 C22 C23 -140.8(3) no . . . .
C20 C21 C22 C25 37.7(4) no . . . .
C21 C22 C23 C24 176.6(3) no . . . .
C21 C22 C25 C26 -177.7(3) no . . . .
C23 C22 C25 C26 0.8(5) no . . . .
C25 C22 C23 C24 -1.9(5) no . . . .
C22 C23 C24 C27 1.3(5) no . . . .
C23 C24 C27 C26 0.5(5) no . . . .
C23 C24 C27 C28 -177.0(3) no . . . .
C22 C25 C26 C27 1.0(5) no . . . .
C25 C26 C27 C24 -1.6(5) no . . . .
C25 C26 C27 C28 175.9(3) no . . . .
C24 C27 C28 N7 -19.5(5) no . . . .
C24 C27 C28 N8 160.9(3) no . . . .
C26 C27 C28 N7 163.1(3) no . . . .
C26 C27 C28 N8 -16.6(4) no . . . .
N9 C29 C30 C31 16.2(5) no . . . .
N9 C29 C30 C33 -162.5(3) no . . . .
N10 C29 C30 C31 -163.6(3) no . . . .
N10 C29 C30 C33 17.7(5) no . . . .
C29 C30 C31 C32 -178.7(3) no . . . .
C29 C30 C33 C34 179.5(3) no . . . .
C31 C30 C33 C34 0.8(5) no . . . .
C33 C30 C31 C32 -0.0(5) no . . . .
C30 C31 C32 C35 -0.2(5) no . . . .
C31 C32 C35 C34 -0.3(5) no . . . .
C31 C32 C35 C36 177.9(3) no . . . .
C30 C33 C34 C35 -1.3(5) no . . . .
C33 C34 C35 C32 1.1(5) no . . . .
C33 C34 C35 C36 -177.2(3) no . . . .
C32 C35 C36 C37 -37.7(4) no . . . .
C32 C35 C36 C39 143.9(3) no . . . .
C34 C35 C36 C37 140.5(3) no . . . .
C34 C35 C36 C39 -37.9(4) no . . . .
C35 C36 C37 C38 -176.8(3) no . . . .
C35 C36 C39 C40 177.7(3) no . . . .
C37 C36 C39 C40 -0.7(5) no . . . .
C39 C36 C37 C38 1.6(5) no . . . .
C36 C37 C38 C41 -1.3(5) no . . . .
C37 C38 C41 C40 0.0(5) no . . . .
C37 C38 C41 C42 177.7(3) no . . . .
C36 C39 C40 C41 -0.5(5) no . . . .
C39 C40 C41 C38 0.9(5) no . . . .
C39 C40 C41 C42 -176.8(3) no . . . .
C38 C41 C42 N11 17.7(5) no . . . .
C38 C41 C42 N12 -161.0(3) no . . . .
C40 C41 C42 N11 -164.7(3) no . . . .
C40 C41 C42 N12 16.6(5) no . . . .
N13 C43 C44 C45 -16.2(5) no . . . .
N13 C43 C44 C47 161.5(4) no . . . .
N14 C43 C44 C45 164.5(4) no . . . .
N14 C43 C44 C47 -17.8(6) no . . . .
C43 C44 C45 C46 177.4(3) no . . . .
C43 C44 C47 C48 -177.4(3) no . . . .
C45 C44 C47 C48 0.4(5) no . . . .
C47 C44 C45 C46 -0.4(5) no . . . .
C44 C45 C46 C49 0.1(5) no . . . .
C45 C46 C49 C48 0.0(5) no . . . .
C45 C46 C49 C50 -177.6(3) no . . . .
C44 C47 C48 C49 -0.2(5) no . . . .
C47 C48 C49 C46 0.0(5) no . . . .
C47 C48 C49 C50 177.7(3) no . . . .
C46 C49 C50 C51 37.7(4) no . . . .
C46 C49 C50 C53 -144.3(3) no . . . .
C48 C49 C50 C51 -139.9(3) no . . . .
C48 C49 C50 C53 38.2(4) no . . . .
C49 C50 C51 C52 177.4(3) no . . . .
C49 C50 C53 C54 -178.1(3) no . . . .
C51 C50 C53 C54 -0.0(5) no . . . .
C53 C50 C51 C52 -0.7(5) no . . . .
C50 C51 C52 C55 0.7(5) no . . . .
C51 C52 C55 C54 -0.0(5) no . . . .
C51 C52 C55 C56 -178.3(3) no . . . .
C50 C53 C54 C55 0.7(5) no . . . .
C53 C54 C55 C52 -0.7(5) no . . . .
C53 C54 C55 C56 177.6(3) no . . . .
C52 C55 C56 N15 -17.6(5) no . . . .
C52 C55 C56 N16 162.1(3) no . . . .
C54 C55 C56 N15 164.2(3) no . . . .
C54 C55 C56 N16 -16.1(5) no . . . .
