#------------------------------------------------------------------------------
#$Date: 2019-10-04 11:24:00 +0300 (Fri, 04 Oct 2019) $
#$Revision: 219097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/43/7234385.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_7234385
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                 107.7071(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   15.576(3)
_cell_length_b                   7.1808(11)
_cell_length_c                   25.536(4)
_cell_measurement_reflns_used    6619
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     2720.8(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      300
_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  0.0253
_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            22055
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.760
_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         0.390
_refine_diff_density_min         -0.480
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5256 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.15(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11935
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0477P)²+2.8633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                8482
_reflns_number_total             11935
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7968.cif
_cod_data_source_block           300K
_cod_database_code               7234385
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 0.78680(8) -0.0084(3) 0.32243(5) 0.0391(4) Uani 1.0 2 d . . .
S2 S 0.66390(8) -0.0123(3) 0.26061(5) 0.0423(4) Uani 1.0 2 d . . .
S3 S 0.32925(8) -0.0644(3) 0.74168(5) 0.0392(4) Uani 1.0 2 d . . .
S4 S 0.20640(8) -0.0558(3) 0.67987(5) 0.0420(4) Uani 1.0 2 d . . .
S5 S 0.46442(7) 0.12139(19) 0.17656(4) 0.0345(3) Uani 1.0 2 d . . .
S6 S 0.40300(7) 0.1141(2) 0.23844(4) 0.0353(3) Uani 1.0 2 d . . .
S7 S -0.41176(7) 0.05447(18) -0.24275(4) 0.0334(3) Uani 1.0 2 d . . .
S8 S -0.47295(7) 0.06525(19) -0.18057(4) 0.0356(3) Uani 1.0 2 d . . .
S9 S 0.29034(8) 0.2508(3) 0.32403(4) 0.0409(4) Uani 1.0 2 d . . .
S10 S 0.16791(9) 0.2346(3) 0.26208(4) 0.0425(4) Uani 1.0 2 d . . .
S11 S -0.16658(9) 0.1896(3) 0.74324(4) 0.0393(4) Uani 1.0 2 d . . .
S12 S -0.28949(9) 0.2060(3) 0.68163(5) 0.0406(4) Uani 1.0 2 d . . .
S13 S 0.97084(9) 0.3298(5) 0.17864(5) 0.0574(5) Uani 1.0 2 d . . .
S14 S 0.91025(9) 0.3197(4) 0.24059(5) 0.0497(4) Uani 1.0 2 d . . .
S15 S 0.09482(9) 0.3433(4) -0.24055(5) 0.0501(4) Uani 1.0 2 d . . .
S16 S 0.03398(9) 0.3515(4) -0.17883(5) 0.0448(4) Uani 1.0 2 d . . .
N1 N 0.7422(3) 0.0036(6) 0.37272(13) 0.0348(9) Uani 1.0 2 d . . .
N2 N 0.6032(3) 0.0010(6) 0.30256(14) 0.0349(9) Uani 1.0 2 d . . .
N3 N 0.3889(3) -0.0358(6) 0.69967(14) 0.0345(10) Uani 1.0 2 d . . .
N4 N 0.2503(3) -0.0280(6) 0.63016(14) 0.0373(10) Uani 1.0 2 d . . .
N5 N 0.3694(3) 0.1276(6) 0.12644(12) 0.0335(9) Uani 1.0 2 d . . .
N6 N 0.3006(3) 0.1232(6) 0.19617(12) 0.0327(8) Uani 1.0 2 d . . .
N7 N -0.3102(3) 0.0809(6) -0.20089(12) 0.0313(8) Uani 1.0 2 d . . .
N8 N -0.3790(2) 0.0897(6) -0.13115(13) 0.0317(8) Uani 1.0 2 d . . .
N9 N 0.2452(3) 0.2608(6) 0.37371(14) 0.0366(9) Uani 1.0 2 d . . .
N10 N 0.1074(3) 0.2441(7) 0.30434(14) 0.0396(10) Uani 1.0 2 d . . .
N11 N -0.1069(3) 0.2156(6) 0.70092(14) 0.0365(10) Uani 1.0 2 d . . .
N12 N -0.2451(3) 0.2314(6) 0.63229(14) 0.0349(9) Uani 1.0 2 d . . .
N13 N 0.8771(3) 0.3489(8) 0.12933(14) 0.0474(11) Uani 1.0 2 d . . .
N14 N 0.8079(3) 0.3404(7) 0.19823(13) 0.0391(9) Uani 1.0 2 d . . .
N15 N 0.1972(3) 0.3595(7) -0.19843(14) 0.0409(10) Uani 1.0 2 d . . .
N16 N 0.1285(3) 0.3646(7) -0.12910(14) 0.0385(9) Uani 1.0 2 d . . .
C1 C 0.6518(3) 0.0045(6) 0.35608(16) 0.0279(9) Uani 1.0 2 d . . .
C2 C 0.6045(3) 0.0128(6) 0.39798(15) 0.0236(8) Uani 1.0 2 d . . .
C3 C 0.6508(3) 0.0676(6) 0.45124(16) 0.0279(9) Uani 1.0 2 d . . .
C4 C 0.6083(3) 0.0732(6) 0.49139(15) 0.0261(8) Uani 1.0 2 d . . .
C5 C 0.5142(3) -0.0381(6) 0.38536(16) 0.0273(9) Uani 1.0 2 d . . .
C6 C 0.4711(3) -0.0313(6) 0.42527(16) 0.0282(9) Uani 1.0 2 d . . .
C7 C 0.5176(3) 0.0242(6) 0.47920(14) 0.0232(8) Uani 1.0 2 d . . .
C8 C 0.4727(3) 0.0233(6) 0.52252(15) 0.0235(8) Uani 1.0 2 d . . .
C9 C 0.5196(3) -0.0382(6) 0.57576(15) 0.0250(9) Uani 1.0 2 d . . .
C10 C 0.4776(3) -0.0482(6) 0.61574(15) 0.0262(9) Uani 1.0 2 d . . .
C11 C 0.3825(3) 0.0749(6) 0.51153(15) 0.0261(8) Uani 1.0 2 d . . .
C12 C 0.3405(3) 0.0649(6) 0.55190(15) 0.0281(9) Uani 1.0 2 d . . .
C13 C 0.3869(3) 0.0002(6) 0.60475(15) 0.0252(9) Uani 1.0 2 d . . .
C14 C 0.3408(3) -0.0222(6) 0.64642(17) 0.0312(10) Uani 1.0 2 d . . .
C15 C 0.2957(3) 0.1280(6) 0.14297(14) 0.0258(8) Uani 1.0 2 d . . .
C16 C 0.2069(3) 0.1343(6) 0.10065(14) 0.0249(8) Uani 1.0 2 d . . .
C17 C 0.1995(3) 0.1886(6) 0.04705(14) 0.0240(8) Uani 1.0 2 d . . .
C18 C 0.1173(3) 0.1928(6) 0.00687(15) 0.0278(9) Uani 1.0 2 d . . .
C19 C 0.1291(3) 0.0825(6) 0.11324(14) 0.0253(8) Uani 1.0 2 d . . .
C20 C 0.0464(3) 0.0859(6) 0.07309(15) 0.0272(9) Uani 1.0 2 d . . .
C21 C 0.0384(3) 0.1424(6) 0.01908(13) 0.0226(8) Uani 1.0 2 d . . .
C22 C -0.0500(3) 0.1406(6) -0.02422(13) 0.0222(8) Uani 1.0 2 d . . .
C23 C -0.0558(3) 0.0801(6) -0.07741(15) 0.0258(8) Uani 1.0 2 d . . .
C24 C -0.1387(3) 0.0690(6) -0.11743(14) 0.0254(8) Uani 1.0 2 d . . .
C25 C -0.1294(3) 0.1918(6) -0.01327(14) 0.0252(9) Uani 1.0 2 d . . .
C26 C -0.2111(3) 0.1825(6) -0.05319(15) 0.0282(9) Uani 1.0 2 d . . .
C27 C -0.2174(3) 0.1185(6) -0.10564(14) 0.0236(8) Uani 1.0 2 d . . .
C28 C -0.3052(3) 0.0956(6) -0.14807(15) 0.0264(9) Uani 1.0 2 d . . .
C29 C 0.1553(3) 0.2535(7) 0.35728(16) 0.0289(9) Uani 1.0 2 d . . .
C30 C 0.1090(3) 0.2603(6) 0.39940(14) 0.0248(8) Uani 1.0 2 d . . .
C31 C 0.1552(3) 0.3197(7) 0.45285(14) 0.0280(9) Uani 1.0 2 d . . .
C32 C 0.1128(3) 0.3225(6) 0.49272(14) 0.0273(8) Uani 1.0 2 d . . .
C33 C 0.0185(3) 0.2087(6) 0.38740(15) 0.0294(10) Uani 1.0 2 d . . .
C34 C -0.0242(3) 0.2144(6) 0.42731(15) 0.0257(9) Uani 1.0 2 d . . .
C35 C 0.0223(3) 0.2709(6) 0.48120(14) 0.0233(8) Uani 1.0 2 d . . .
C36 C -0.0231(3) 0.2711(6) 0.52421(14) 0.0236(8) Uani 1.0 2 d . . .
C37 C 0.0244(3) 0.2117(6) 0.57783(15) 0.0249(9) Uani 1.0 2 d . . .
C38 C -0.0182(3) 0.2019(6) 0.61810(15) 0.0266(9) Uani 1.0 2 d . . .
C39 C -0.1135(3) 0.3202(6) 0.51290(15) 0.0267(8) Uani 1.0 2 d . . .
C40 C -0.1554(3) 0.3125(6) 0.55342(14) 0.0258(8) Uani 1.0 2 d . . .
C41 C -0.1087(3) 0.2511(6) 0.60620(14) 0.0226(8) Uani 1.0 2 d . . .
C42 C -0.1552(3) 0.2320(6) 0.64830(16) 0.0285(9) Uani 1.0 2 d . . .
C43 C 0.8029(3) 0.3529(7) 0.14493(16) 0.0326(10) Uani 1.0 2 d . . .
C44 C 0.7140(3) 0.3740(6) 0.10302(15) 0.0265(9) Uani 1.0 2 d . . .
C45 C 0.7086(3) 0.4343(6) 0.05037(16) 0.0289(9) Uani 1.0 2 d . . .
C46 C 0.6257(3) 0.4450(6) 0.00993(16) 0.0284(9) Uani 1.0 2 d . . .
C47 C 0.6358(3) 0.3228(6) 0.11492(15) 0.0267(8) Uani 1.0 2 d . . .
C48 C 0.5535(3) 0.3323(6) 0.07434(14) 0.0247(8) Uani 1.0 2 d . . .
C49 C 0.5467(3) 0.3924(6) 0.02096(14) 0.0227(8) Uani 1.0 2 d . . .
C50 C 0.4585(3) 0.3936(6) -0.02214(14) 0.0241(8) Uani 1.0 2 d . . .
C51 C 0.4514(3) 0.3375(6) -0.07592(14) 0.0268(8) Uani 1.0 2 d . . .
C52 C 0.3692(3) 0.3292(6) -0.11603(15) 0.0282(9) Uani 1.0 2 d . . .
C53 C 0.3804(3) 0.4404(6) -0.00995(15) 0.0269(9) Uani 1.0 2 d . . .
C54 C 0.2974(3) 0.4353(6) -0.05027(16) 0.0279(9) Uani 1.0 2 d . . .
C55 C 0.2911(3) 0.3790(6) -0.10312(15) 0.0254(8) Uani 1.0 2 d . . .
C56 C 0.2022(3) 0.3669(7) -0.14520(16) 0.0307(9) Uani 1.0 2 d . . .
H3 H 0.7112 0.1010 0.4600 0.0335 Uiso 1.0 2 calc R . .
H4 H 0.6404 0.1099 0.5269 0.0313 Uiso 1.0 2 calc R . .
H5 H 0.4829 -0.0767 0.3499 0.0327 Uiso 1.0 2 calc R . .
H6 H 0.4106 -0.0638 0.4163 0.0338 Uiso 1.0 2 calc R . .
H9 H 0.5798 -0.0725 0.5840 0.0300 Uiso 1.0 2 calc R . .
H10 H 0.5101 -0.0879 0.6508 0.0315 Uiso 1.0 2 calc R . .
H11 H 0.3503 0.1164 0.4766 0.0313 Uiso 1.0 2 calc R . .
H12 H 0.2807 0.1017 0.5439 0.0337 Uiso 1.0 2 calc R . .
H17 H 0.2511 0.2227 0.0383 0.0288 Uiso 1.0 2 calc R . .
H18 H 0.1140 0.2292 -0.0286 0.0333 Uiso 1.0 2 calc R . .
H19 H 0.1329 0.0457 0.1488 0.0304 Uiso 1.0 2 calc R . .
H20 H -0.0049 0.0502 0.0819 0.0327 Uiso 1.0 2 calc R . .
H23 H -0.0037 0.0472 -0.0858 0.0310 Uiso 1.0 2 calc R . .
H24 H -0.1419 0.0282 -0.1525 0.0305 Uiso 1.0 2 calc R . .
H25 H -0.1266 0.2329 0.0217 0.0303 Uiso 1.0 2 calc R . .
H26 H -0.2629 0.2192 -0.0452 0.0338 Uiso 1.0 2 calc R . .
H31 H 0.2150 0.3575 0.4613 0.0336 Uiso 1.0 2 calc R . .
H32 H 0.1449 0.3594 0.5282 0.0327 Uiso 1.0 2 calc R . .
H33 H -0.0132 0.1702 0.3520 0.0353 Uiso 1.0 2 calc R . .
H34 H -0.0845 0.1805 0.4185 0.0308 Uiso 1.0 2 calc R . .
H37 H 0.0848 0.1788 0.5862 0.0299 Uiso 1.0 2 calc R . .
H38 H 0.0138 0.1623 0.6533 0.0319 Uiso 1.0 2 calc R . .
H39 H -0.1460 0.3586 0.4777 0.0320 Uiso 1.0 2 calc R . .
H40 H -0.2153 0.3486 0.5454 0.0309 Uiso 1.0 2 calc R . .
H45 H 0.7608 0.4676 0.0422 0.0347 Uiso 1.0 2 calc R . .
H46 H 0.6228 0.4878 -0.0250 0.0341 Uiso 1.0 2 calc R . .
H47 H 0.6389 0.2823 0.1500 0.0320 Uiso 1.0 2 calc R . .
H48 H 0.5015 0.2982 0.0826 0.0296 Uiso 1.0 2 calc R . .
H51 H 0.5032 0.3052 -0.0846 0.0321 Uiso 1.0 2 calc R . .
H52 H 0.3656 0.2909 -0.1514 0.0338 Uiso 1.0 2 calc R . .
H53 H 0.3836 0.4755 0.0256 0.0323 Uiso 1.0 2 calc R . .
H54 H 0.2457 0.4700 -0.0417 0.0335 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 94.82(13) yes . . .
S1 S2 N2 94.83(13) yes . . .
S4 S3 N3 94.24(13) yes . . .
S3 S4 N4 95.03(14) yes . . .
S6 S5 N5 94.56(15) yes . . .
S5 S6 N6 94.54(14) yes . . .
S8 S7 N7 94.22(14) yes . . .
S7 S8 N8 94.75(15) yes . . .
S10 S9 N9 94.68(14) yes . . .
S9 S10 N10 94.30(13) yes . . .
S12 S11 N11 94.08(14) yes . . .
S11 S12 N12 94.71(14) yes . . .
S14 S13 N13 94.82(17) yes . . .
S13 S14 N14 94.03(15) yes . . .
S16 S15 N15 94.47(16) yes . . .
S15 S16 N16 94.65(17) yes . . .
S1 N1 C1 114.0(3) yes . . .
S2 N2 C1 114.1(3) yes . . .
S3 N3 C14 114.9(4) yes . . .
S4 N4 C14 114.4(3) yes . . .
S5 N5 C15 114.3(3) yes . . .
S6 N6 C15 114.5(3) yes . . .
S7 N7 C28 114.8(3) yes . . .
S8 N8 C28 114.2(3) yes . . .
S9 N9 C29 114.4(3) yes . . .
S10 N10 C29 114.4(4) yes . . .
S11 N11 C42 114.6(4) yes . . .
S12 N12 C42 114.7(3) yes . . .
S13 N13 C43 115.4(3) yes . . .
S14 N14 C43 114.8(4) yes . . .
S15 N15 C56 114.5(4) yes . . .
S16 N16 C56 114.8(3) yes . . .
N1 C1 N2 122.2(5) yes . . .
N1 C1 C2 118.6(4) yes . . .
N2 C1 C2 119.2(4) yes . . .
C1 C2 C3 119.9(4) yes . . .
C1 C2 C5 120.9(4) yes . . .
C3 C2 C5 119.2(4) yes . . .
C2 C3 C4 120.9(4) yes . . .
C3 C4 C7 120.5(4) yes . . .
C2 C5 C6 120.2(4) yes . . .
C5 C6 C7 120.8(4) yes . . .
C4 C7 C6 118.3(4) yes . . .
C4 C7 C8 120.8(3) yes . . .
C6 C7 C8 120.8(4) yes . . .
C7 C8 C9 120.0(4) yes . . .
C7 C8 C11 121.6(4) yes . . .
C9 C8 C11 118.3(4) yes . . .
C8 C9 C10 120.8(4) yes . . .
C9 C10 C13 121.3(4) yes . . .
C8 C11 C12 120.8(4) yes . . .
C11 C12 C13 120.9(4) yes . . .
C10 C13 C12 117.9(4) yes . . .
C10 C13 C14 121.1(4) yes . . .
C12 C13 C14 121.0(4) yes . . .
N3 C14 N4 121.4(5) yes . . .
N3 C14 C13 120.0(4) yes . . .
N4 C14 C13 118.6(4) yes . . .
N5 C15 N6 122.1(3) yes . . .
N5 C15 C16 118.2(4) yes . . .
N6 C15 C16 119.7(4) yes . . .
C15 C16 C17 120.5(4) yes . . .
C15 C16 C19 120.7(4) yes . . .
C17 C16 C19 118.9(3) yes . . .
C16 C17 C18 121.2(4) yes . . .
C17 C18 C21 120.5(4) yes . . .
C16 C19 C20 120.2(4) yes . . .
C19 C20 C21 121.1(4) yes . . .
C18 C21 C20 118.0(3) yes . . .
C18 C21 C22 121.0(4) yes . . .
C20 C21 C22 120.9(4) yes . . .
C21 C22 C23 119.8(4) yes . . .
C21 C22 C25 121.8(4) yes . . .
C23 C22 C25 118.4(3) yes . . .
C22 C23 C24 120.3(4) yes . . .
C23 C24 C27 120.7(4) yes . . .
C22 C25 C26 121.1(4) yes . . .
C25 C26 C27 120.7(4) yes . . .
C24 C27 C26 118.9(3) yes . . .
C24 C27 C28 119.6(4) yes . . .
C26 C27 C28 121.5(4) yes . . .
N7 C28 N8 122.0(3) yes . . .
N7 C28 C27 120.6(4) yes . . .
N8 C28 C27 117.4(4) yes . . .
N9 C29 N10 122.1(5) yes . . .
N9 C29 C30 118.1(4) yes . . .
N10 C29 C30 119.8(4) yes . . .
C29 C30 C31 120.2(4) yes . . .
C29 C30 C33 121.2(4) yes . . .
C31 C30 C33 118.6(4) yes . . .
C30 C31 C32 120.4(4) yes . . .
C31 C32 C35 121.5(4) yes . . .
C30 C33 C34 120.8(4) yes . . .
C33 C34 C35 120.8(4) yes . . .
C32 C35 C34 117.9(4) yes . . .
C32 C35 C36 121.5(3) yes . . .
C34 C35 C36 120.5(4) yes . . .
C35 C36 C37 119.6(4) yes . . .
C35 C36 C39 121.9(3) yes . . .
C37 C36 C39 118.4(4) yes . . .
C36 C37 C38 120.6(4) yes . . .
C37 C38 C41 120.4(4) yes . . .
C36 C39 C40 120.8(4) yes . . .
C39 C40 C41 120.7(4) yes . . .
C38 C41 C40 119.1(4) yes . . .
C38 C41 C42 120.4(4) yes . . .
C40 C41 C42 120.4(4) yes . . .
N11 C42 N12 121.9(5) yes . . .
N11 C42 C41 119.5(4) yes . . .
N12 C42 C41 118.7(4) yes . . .
N13 C43 N14 120.9(4) yes . . .
N13 C43 C44 119.5(4) yes . . .
N14 C43 C44 119.5(4) yes . . .
C43 C44 C45 119.9(4) yes . . .
C43 C44 C47 120.3(4) yes . . .
C45 C44 C47 119.6(4) yes . . .
C44 C45 C46 120.3(5) yes . . .
C45 C46 C49 120.9(4) yes . . .
C44 C47 C48 119.8(4) yes . . .
C47 C48 C49 121.4(4) yes . . .
C46 C49 C48 118.0(3) yes . . .
C46 C49 C50 121.7(4) yes . . .
C48 C49 C50 120.3(4) yes . . .
C49 C50 C51 120.4(4) yes . . .
C49 C50 C53 121.0(4) yes . . .
C51 C50 C53 118.4(4) yes . . .
C50 C51 C52 121.3(4) yes . . .
C51 C52 C55 119.5(4) yes . . .
C50 C53 C54 120.7(4) yes . . .
C53 C54 C55 120.4(5) yes . . .
C52 C55 C54 119.6(4) yes . . .
C52 C55 C56 120.2(4) yes . . .
C54 C55 C56 120.1(4) yes . . .
N15 C56 N16 121.5(4) yes . . .
N15 C56 C55 119.6(4) yes . . .
N16 C56 C55 118.8(4) yes . . .
C2 C3 H3 119.564 no . . .
C4 C3 H3 119.548 no . . .
C3 C4 H4 119.726 no . . .
C7 C4 H4 119.730 no . . .
C2 C5 H5 119.900 no . . .
C6 C5 H5 119.881 no . . .
C5 C6 H6 119.586 no . . .
C7 C6 H6 119.606 no . . .
C8 C9 H9 119.620 no . . .
C10 C9 H9 119.618 no . . .
C9 C10 H10 119.365 no . . .
C13 C10 H10 119.353 no . . .
C8 C11 H11 119.579 no . . .
C12 C11 H11 119.590 no . . .
C11 C12 H12 119.537 no . . .
C13 C12 H12 119.554 no . . .
C16 C17 H17 119.398 no . . .
C18 C17 H17 119.381 no . . .
C17 C18 H18 119.748 no . . .
C21 C18 H18 119.757 no . . .
C16 C19 H19 119.880 no . . .
C20 C19 H19 119.889 no . . .
C19 C20 H20 119.429 no . . .
C21 C20 H20 119.428 no . . .
C22 C23 H23 119.867 no . . .
C24 C23 H23 119.877 no . . .
C23 C24 H24 119.667 no . . .
C27 C24 H24 119.673 no . . .
C22 C25 H25 119.435 no . . .
C26 C25 H25 119.435 no . . .
C25 C26 H26 119.664 no . . .
C27 C26 H26 119.650 no . . .
C30 C31 H31 119.805 no . . .
C32 C31 H31 119.801 no . . .
C31 C32 H32 119.267 no . . .
C35 C32 H32 119.270 no . . .
C30 C33 H33 119.605 no . . .
C34 C33 H33 119.621 no . . .
C33 C34 H34 119.582 no . . .
C35 C34 H34 119.590 no . . .
C36 C37 H37 119.705 no . . .
C38 C37 H37 119.718 no . . .
C37 C38 H38 119.807 no . . .
C41 C38 H38 119.784 no . . .
C36 C39 H39 119.600 no . . .
C40 C39 H39 119.596 no . . .
C39 C40 H40 119.675 no . . .
C41 C40 H40 119.660 no . . .
C44 C45 H45 119.836 no . . .
C46 C45 H45 119.854 no . . .
C45 C46 H46 119.573 no . . .
C49 C46 H46 119.577 no . . .
C44 C47 H47 120.101 no . . .
C48 C47 H47 120.102 no . . .
C47 C48 H48 119.289 no . . .
C49 C48 H48 119.293 no . . .
C50 C51 H51 119.328 no . . .
C52 C51 H51 119.349 no . . .
C51 C52 H52 120.266 no . . .
C55 C52 H52 120.277 no . . .
C50 C53 H53 119.660 no . . .
C54 C53 H53 119.645 no . . .
C53 C54 H54 119.803 no . . .
C55 C54 H54 119.781 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 2.0782(16) yes . .
S1 N1 1.637(5) yes . .
S2 N2 1.633(5) yes . .
S3 S4 2.0783(16) yes . .
S3 N3 1.632(5) yes . .
S4 N4 1.627(5) yes . .
S5 S6 2.0819(17) yes . .
S5 N5 1.636(3) yes . .
S6 N6 1.633(3) yes . .
S7 S8 2.0871(17) yes . .
S7 N7 1.629(3) yes . .
S8 N8 1.626(3) yes . .
S9 S10 2.0779(15) yes . .
S9 N9 1.629(5) yes . .
S10 N10 1.636(5) yes . .
S11 S12 2.0789(16) yes . .
S11 N11 1.637(5) yes . .
S12 N12 1.622(5) yes . .
S13 S14 2.075(3) yes . .
S13 N13 1.618(4) yes . .
S14 N14 1.638(4) yes . .
S15 S16 2.072(3) yes . .
S15 N15 1.634(4) yes . .
S16 N16 1.628(4) yes . .
N1 C1 1.342(6) yes . .
N2 C1 1.346(5) yes . .
N3 C14 1.342(5) yes . .
N4 C14 1.344(6) yes . .
N5 C15 1.338(6) yes . .
N6 C15 1.338(5) yes . .
N7 C28 1.331(5) yes . .
N8 C28 1.345(6) yes . .
N9 C29 1.334(6) yes . .
N10 C29 1.332(5) yes . .
N11 C42 1.331(5) yes . .
N12 C42 1.333(6) yes . .
N13 C43 1.331(7) yes . .
N14 C43 1.343(6) yes . .
N15 C56 1.339(6) yes . .
N16 C56 1.333(7) yes . .
C1 C2 1.473(7) yes . .
C2 C3 1.388(5) yes . .
C2 C5 1.392(6) yes . .
C3 C4 1.379(7) yes . .
C4 C7 1.397(6) yes . .
C5 C6 1.381(7) yes . .
C6 C7 1.404(5) yes . .
C7 C8 1.478(6) yes . .
C8 C9 1.405(5) yes . .
C8 C11 1.396(6) yes . .
C9 C10 1.372(7) yes . .
C10 C13 1.399(6) yes . .
C11 C12 1.381(7) yes . .
C12 C13 1.402(5) yes . .
C13 C14 1.461(7) yes . .
C15 C16 1.475(5) yes . .
C16 C17 1.394(6) yes . .
C16 C19 1.396(6) yes . .
C17 C18 1.376(5) yes . .
C18 C21 1.404(7) yes . .
C19 C20 1.381(5) yes . .
C20 C21 1.406(6) yes . .
C21 C22 1.481(5) yes . .
C22 C23 1.403(6) yes . .
C22 C25 1.397(6) yes . .
C23 C24 1.384(5) yes . .
C24 C27 1.394(6) yes . .
C25 C26 1.369(5) yes . .
C26 C27 1.391(6) yes . .
C27 C28 1.473(5) yes . .
C29 C30 1.467(7) yes . .
C30 C31 1.402(5) yes . .
C30 C33 1.398(6) yes . .
C31 C32 1.372(6) yes . .
C32 C35 1.399(6) yes . .
C33 C34 1.376(7) yes . .
C34 C35 1.406(5) yes . .
C35 C36 1.476(6) yes . .
C36 C37 1.410(5) yes . .
C36 C39 1.394(6) yes . .
C37 C38 1.384(7) yes . .
C38 C41 1.395(6) yes . .
C39 C40 1.383(6) yes . .
C40 C41 1.394(5) yes . .
C41 C42 1.474(7) yes . .
C43 C44 1.478(5) yes . .
C44 C45 1.391(6) yes . .
C44 C47 1.391(7) yes . .
C45 C46 1.389(6) yes . .
C46 C49 1.395(7) yes . .
C47 C48 1.384(5) yes . .
C48 C49 1.403(6) yes . .
C49 C50 1.476(5) yes . .
C50 C51 1.403(6) yes . .
C50 C53 1.385(7) yes . .
C51 C52 1.376(5) yes . .
C52 C55 1.401(7) yes . .
C53 C54 1.386(5) yes . .
C54 C55 1.383(6) yes . .
C55 C56 1.474(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 2.828(6) no . .
N2 C5 2.873(7) no . .
N3 C10 2.883(7) no . .
N4 C12 2.850(6) no . .
N5 C17 2.836(5) no . .
N6 C19 2.875(5) no . .
N7 C24 2.868(5) no . .
N8 C26 2.842(5) no . .
N9 C31 2.819(6) no . .
N10 C33 2.875(7) no . .
N11 C38 2.858(7) no . .
N12 C40 2.839(6) no . .
N13 C45 2.847(5) no . .
N14 C47 2.874(5) no . .
N15 C52 2.868(5) no . .
N16 C54 2.831(5) no . .
C2 C7 2.802(6) no . .
C3 C6 2.765(6) no . .
C4 C5 2.775(5) no . .
C4 C9 3.001(7) no . .
C6 C11 3.031(7) no . .
C8 C13 2.816(7) no . .
C9 C12 2.769(6) no . .
C10 C11 2.767(5) no . .
C16 C21 2.811(5) no . .
C17 C20 2.764(7) no . .
C18 C19 2.781(6) no . .
C18 C23 3.005(5) no . .
C20 C25 3.044(5) no . .
C22 C27 2.801(5) no . .
C23 C26 2.772(7) no . .
C24 C25 2.764(6) no . .
C30 C35 2.812(7) no . .
C31 C34 2.774(6) no . .
C32 C33 2.766(5) no . .
C32 C37 3.012(7) no . .
C34 C39 3.023(7) no . .
C36 C41 2.807(6) no . .
C37 C40 2.773(6) no . .
C38 C39 2.778(5) no . .
C44 C49 2.807(5) no . .
C45 C48 2.766(7) no . .
C46 C47 2.779(6) no . .
C46 C51 3.026(5) no . .
C48 C53 2.995(5) no . .
C50 C55 2.794(5) no . .
C51 C54 2.762(7) no . .
C52 C53 2.778(6) no . .
S1 S4 3.253(3) no . 2_656
S1 S15 3.354(3) no . 2_645
S1 N15 3.387(5) no . 2_645
S2 S3 3.219(3) no . 2_656
S2 S5 3.3355(16) no . .
S2 N15 3.184(5) no . 2_645
S3 S2 3.219(3) no . 2_646
S3 S8 3.2526(16) no . 1_656
S3 N2 3.584(5) no . 2_646
S3 N14 3.063(5) no . 2_646
S4 S1 3.253(3) no . 2_646
S4 S14 3.236(3) no . 2_646
S4 N14 3.274(4) no . 2_646
S5 S2 3.3355(16) no . .
S5 S8 3.190(2) no . 2_555
S5 N2 3.397(4) no . .
S6 S7 3.165(2) no . 2_555
S6 S9 3.3396(19) no . .
S6 N2 3.156(4) no . .
S7 S6 3.165(2) no . 2_545
S7 S12 3.283(2) no . 1_554
S7 N3 3.073(4) no . 1_454
S7 N6 3.571(4) no . 2_545
S7 C10 3.575(4) no . 1_454
S8 S3 3.2526(16) no . 1_454
S8 S5 3.190(2) no . 2_545
S8 N3 3.241(4) no . 1_454
S9 S6 3.3396(19) no . .
S9 S12 3.271(3) no . 2_556
S9 N6 3.442(4) no . .
S10 S11 3.270(3) no . 2_556
S10 S13 3.2329(19) no . 1_455
S10 N6 3.140(4) no . .
S11 S10 3.270(3) no . 2_546
S11 S16 3.360(2) no . 1_556
S11 N7 3.097(4) no . 1_556
S11 C24 3.558(4) no . 1_556
S12 S7 3.283(2) no . 1_556
S12 S9 3.271(3) no . 2_546
S12 N7 3.240(4) no . 1_556
S13 S10 3.2329(19) no . 1_655
S13 S16 3.436(4) no . 2_645
S13 N10 3.325(4) no . 1_655
S14 S4 3.236(3) no . 2_656
S14 S15 3.422(4) no . 2_645
S14 N10 3.055(4) no . 1_655
S15 S1 3.354(3) no . 2_655
S15 S14 3.422(4) no . 2_655
S15 N11 3.176(4) no . 1_554
S16 S11 3.360(2) no . 1_554
S16 S13 3.436(4) no . 2_655
S16 N11 3.331(4) no . 1_554
N1 N4 3.366(6) no . 2_656
N2 S3 3.584(5) no . 2_656
N2 S5 3.397(4) no . .
N2 S6 3.156(4) no . .
N2 N3 3.330(6) no . 2_656
N3 S7 3.073(4) no . 1_656
N3 S8 3.241(4) no . 1_656
N3 N2 3.330(6) no . 2_646
N3 C1 3.575(6) no . 2_646
N4 N1 3.366(6) no . 2_646
N5 N8 3.322(6) no . 2_555
N5 C28 3.597(6) no . 2_555
N6 S7 3.571(4) no . 2_555
N6 S9 3.442(4) no . .
N6 S10 3.140(4) no . .
N6 N7 3.291(6) no . 2_555
N7 S11 3.097(4) no . 1_554
N7 S12 3.240(4) no . 1_554
N7 N6 3.291(6) no . 2_545
N7 C15 3.551(6) no . 2_545
N8 N5 3.322(6) no . 2_545
N9 N12 3.383(6) no . 2_556
N10 S13 3.325(4) no . 1_455
N10 S14 3.055(4) no . 1_455
N10 N11 3.388(7) no . 2_556
N11 S15 3.176(4) no . 1_556
N11 S16 3.331(4) no . 1_556
N11 N10 3.388(7) no . 2_546
N12 N9 3.383(6) no . 2_546
N13 N16 3.479(8) no . 2_645
N14 S3 3.063(5) no . 2_656
N14 S4 3.274(4) no . 2_656
N14 N15 3.454(7) no . 2_645
N15 S1 3.387(5) no . 2_655
N15 S2 3.184(5) no . 2_655
N15 N14 3.454(7) no . 2_655
N16 N13 3.479(8) no . 2_655
C1 N3 3.575(6) no . 2_656
C1 C14 3.402(6) no . 2_656
C2 C10 3.380(6) no . 2_656
C2 C12 3.471(6) no . 2_646
C2 C13 3.504(6) no . 2_656
C3 C10 3.529(6) no . 2_656
C3 C12 3.576(6) no . 2_656
C3 C13 3.396(6) no . 2_656
C4 C8 3.449(6) no . 2_656
C4 C9 3.553(6) no . 2_656
C4 C11 3.583(6) no . 2_646
C5 C10 3.520(6) no . 2_656
C6 C8 3.474(6) no . 2_646
C6 C9 3.544(6) no . 2_656
C7 C8 3.588(6) no . 2_656
C7 C9 3.419(6) no . 2_656
C7 C11 3.558(6) no . 2_646
C8 C4 3.449(6) no . 2_646
C8 C6 3.474(6) no . 2_656
C8 C7 3.588(6) no . 2_646
C9 C4 3.553(6) no . 2_646
C9 C6 3.544(6) no . 2_646
C9 C7 3.419(6) no . 2_646
C10 S7 3.575(4) no . 1_656
C10 C2 3.380(6) no . 2_646
C10 C3 3.529(6) no . 2_646
C10 C5 3.520(6) no . 2_646
C11 C4 3.583(6) no . 2_656
C11 C7 3.558(6) no . 2_656
C12 C2 3.471(6) no . 2_656
C12 C3 3.576(6) no . 2_646
C13 C2 3.504(6) no . 2_646
C13 C3 3.396(6) no . 2_646
C14 C1 3.402(6) no . 2_646
C15 N7 3.551(6) no . 2_555
C15 C28 3.362(6) no . 2_555
C16 C24 3.367(6) no . 2_555
C16 C26 3.471(6) no . 2_545
C16 C27 3.482(6) no . 2_555
C17 C24 3.553(6) no . 2_555
C17 C26 3.552(6) no . 2_555
C17 C27 3.405(6) no . 2_555
C18 C22 3.453(6) no . 2_555
C18 C23 3.599(6) no . 2_555
C18 C25 3.590(6) no . 2_555
C19 C24 3.497(6) no . 2_555
C20 C22 3.439(6) no . 2_545
C20 C23 3.552(6) no . 2_555
C21 C22 3.583(6) no . 2_555
C21 C23 3.453(6) no . 2_555
C21 C25 3.553(6) no . 2_545
C22 C18 3.453(6) no . 2_545
C22 C20 3.439(6) no . 2_555
C22 C21 3.583(6) no . 2_545
C23 C18 3.599(6) no . 2_545
C23 C20 3.552(6) no . 2_545
C23 C21 3.453(6) no . 2_545
C24 S11 3.558(4) no . 1_554
C24 C16 3.367(6) no . 2_545
C24 C17 3.553(6) no . 2_545
C24 C19 3.497(6) no . 2_545
C25 C18 3.590(6) no . 2_545
C25 C21 3.553(6) no . 2_555
C26 C16 3.471(6) no . 2_555
C26 C17 3.552(6) no . 2_545
C27 C16 3.482(6) no . 2_545
C27 C17 3.405(6) no . 2_545
C28 N5 3.597(6) no . 2_545
C28 C15 3.362(6) no . 2_545
C29 C42 3.439(7) no . 2_556
C30 C38 3.446(6) no . 2_556
C30 C40 3.433(6) no . 2_546
C30 C41 3.527(6) no . 2_556
C31 C40 3.542(6) no . 2_556
C31 C41 3.425(6) no . 2_556
C32 C36 3.486(6) no . 2_556
C32 C39 3.577(6) no . 2_556
C33 C38 3.544(6) no . 2_556
C33 C41 3.558(6) no . 2_546
C34 C36 3.414(6) no . 2_546
C34 C37 3.573(6) no . 2_556
C34 C39 3.598(6) no . 2_546
C35 C36 3.592(6) no . 2_546
C35 C36 3.594(6) no . 2_556
C35 C37 3.486(6) no . 2_556
C35 C39 3.519(6) no . 2_546
C36 C32 3.486(6) no . 2_546
C36 C34 3.414(6) no . 2_556
C36 C35 3.594(6) no . 2_546
C36 C35 3.592(6) no . 2_556
C37 C34 3.573(6) no . 2_546
C37 C35 3.486(6) no . 2_546
C38 C30 3.446(6) no . 2_546
C38 C33 3.544(6) no . 2_546
C39 C32 3.577(6) no . 2_546
C39 C34 3.598(6) no . 2_556
C39 C35 3.519(6) no . 2_556
C40 C30 3.433(6) no . 2_556
C40 C31 3.542(6) no . 2_546
C41 C30 3.527(6) no . 2_546
C41 C31 3.425(6) no . 2_546
C41 C33 3.558(6) no . 2_556
C42 C29 3.439(7) no . 2_546
C43 C56 3.491(7) no . 2_645
C44 C52 3.569(6) no . 2_655
C44 C54 3.409(6) no . 2_645
C44 C55 3.555(6) no . 2_645
C45 C54 3.584(6) no . 2_645
C45 C54 3.599(6) no . 2_655
C45 C55 3.465(6) no . 2_655
C46 C50 3.527(6) no . 2_655
C46 C53 3.558(6) no . 2_655
C47 C52 3.545(6) no . 2_645
C47 C54 3.549(7) no . 2_645
C47 C55 3.428(6) no . 2_645
C48 C50 3.404(6) no . 2_645
C48 C51 3.555(6) no . 2_645
C48 C53 3.566(6) no . 2_645
C49 C50 3.583(6) no . 2_645
C49 C51 3.487(6) no . 2_655
C49 C53 3.478(6) no . 2_645
C50 C46 3.527(6) no . 2_645
C50 C48 3.404(6) no . 2_655
C50 C49 3.583(6) no . 2_655
C51 C48 3.555(6) no . 2_655
C51 C49 3.487(6) no . 2_645
C52 C44 3.569(6) no . 2_645
C52 C47 3.545(6) no . 2_655
C53 C46 3.558(6) no . 2_645
C53 C48 3.566(6) no . 2_655
C53 C49 3.478(6) no . 2_655
C54 C44 3.409(6) no . 2_655
C54 C45 3.599(6) no . 2_645
C54 C45 3.584(6) no . 2_655
C54 C47 3.549(7) no . 2_655
C55 C44 3.555(6) no . 2_655
C55 C45 3.465(6) no . 2_645
C55 C47 3.428(6) no . 2_655
C56 C43 3.491(7) no . 2_655
N1 H3 2.5180 no . .
N2 H5 2.5826 no . .
N3 H10 2.5864 no . .
N4 H12 2.5639 no . .
N5 H17 2.5313 no . .
N6 H19 2.5834 no . .
N7 H24 2.5632 no . .
N8 H26 2.5571 no . .
N9 H31 2.5199 no . .
N10 H33 2.5850 no . .
N11 H38 2.5592 no . .
N12 H40 2.5439 no . .
N13 H45 2.5505 no . .
N14 H47 2.5784 no . .
N15 H52 2.5784 no . .
N16 H54 2.5311 no . .
C1 H3 2.6230 no . .
C1 H5 2.6520 no . .
C2 H4 3.2425 no . .
C2 H6 3.2411 no . .
C3 H5 3.2385 no . .
C4 H6 3.2464 no . .
C4 H9 2.7429 no . .
C5 H3 3.2372 no . .
C6 H4 3.2484 no . .
C6 H11 2.8071 no . .
C7 H3 3.2462 no . .
C7 H5 3.2596 no . .
C7 H9 2.6467 no . .
C7 H11 2.6691 no . .
C8 H4 2.6550 no . .
C8 H6 2.6621 no . .
C8 H10 3.2485 no . .
C8 H12 3.2492 no . .
C9 H4 2.7677 no . .
C9 H11 3.2460 no . .
C10 H12 3.2420 no . .
C11 H6 2.7824 no . .
C11 H9 3.2448 no . .
C12 H10 3.2413 no . .
C13 H9 3.2491 no . .
C13 H11 3.2559 no . .
C14 H10 2.6468 no . .
C14 H12 2.6511 no . .
C15 H17 2.6385 no . .
C15 H19 2.6517 no . .
C16 H18 3.2484 no . .
C16 H20 3.2432 no . .
C17 H19 3.2433 no . .
C18 H20 3.2505 no . .
C18 H23 2.7448 no . .
C19 H17 3.2406 no . .
C20 H18 3.2528 no . .
C20 H25 2.8193 no . .
C21 H17 3.2489 no . .
C21 H19 3.2640 no . .
C21 H23 2.6463 no . .
C21 H25 2.6731 no . .
C22 H18 2.6678 no . .
C22 H20 2.6651 no . .
C22 H24 3.2535 no . .
C22 H26 3.2446 no . .
C23 H18 2.7729 no . .
C23 H25 3.2453 no . .
C24 H26 3.2385 no . .
C25 H20 2.7987 no . .
C25 H23 3.2472 no . .
C26 H24 3.2384 no . .
C27 H23 3.2507 no . .
C27 H25 3.2334 no . .
C28 H24 2.6256 no . .
C28 H26 2.6598 no . .
C29 H31 2.6421 no . .
C29 H33 2.6550 no . .
C30 H32 3.2428 no . .
C30 H34 3.2475 no . .
C31 H33 3.2487 no . .
C32 H34 3.2451 no . .
C32 H37 2.7544 no . .
C33 H31 3.2490 no . .
C34 H32 3.2441 no . .
C34 H39 2.7946 no . .
C35 H31 3.2523 no . .
C35 H33 3.2557 no . .
C35 H37 2.6438 no . .
C35 H39 2.6703 no . .
C36 H32 2.6633 no . .
C36 H34 2.6558 no . .
C36 H38 3.2644 no . .
C36 H40 3.2492 no . .
C37 H32 2.7750 no . .
C37 H39 3.2508 no . .
C38 H40 3.2435 no . .
C39 H34 2.7714 no . .
C39 H37 3.2492 no . .
C40 H38 3.2443 no . .
C41 H37 3.2483 no . .
C41 H39 3.2476 no . .
C42 H38 2.6447 no . .
C42 H40 2.6432 no . .
C43 H45 2.6352 no . .
C43 H47 2.6469 no . .
C44 H46 3.2468 no . .
C44 H48 3.2366 no . .
C45 H47 3.2452 no . .
C46 H48 3.2383 no . .
C46 H51 2.7702 no . .
C47 H45 3.2434 no . .
C48 H46 3.2412 no . .
C48 H53 2.7567 no . .
C49 H45 3.2570 no . .
C49 H47 3.2670 no . .
C49 H51 2.6475 no . .
C49 H53 2.6469 no . .
C50 H46 2.6689 no . .
C50 H48 2.6433 no . .
C50 H52 3.2604 no . .
C50 H54 3.2442 no . .
C51 H46 2.8060 no . .
C51 H53 3.2384 no . .
C52 H54 3.2468 no . .
C53 H48 2.7346 no . .
C53 H51 3.2339 no . .
C54 H52 3.2472 no . .
C55 H51 3.2365 no . .
C55 H53 3.2386 no . .
C56 H52 2.6544 no . .
C56 H54 2.6265 no . .
H3 H4 2.2988 no . .
H4 H9 2.3605 no . .
H5 H6 2.3039 no . .
H6 H11 2.4087 no . .
H9 H10 2.2873 no . .
H11 H12 2.2985 no . .
H17 H18 2.2937 no . .
H18 H23 2.3608 no . .
H19 H20 2.3014 no . .
H20 H25 2.4300 no . .
H23 H24 2.3073 no . .
H25 H26 2.2864 no . .
H31 H32 2.2894 no . .
H32 H37 2.3656 no . .
H33 H34 2.2954 no . .
H34 H39 2.3906 no . .
H37 H38 2.3077 no . .
H39 H40 2.3024 no . .
H45 H46 2.3113 no . .
H46 H51 2.4047 no . .
H47 H48 2.3055 no . .
H48 H53 2.3418 no . .
H51 H52 2.3001 no . .
H53 H54 2.3086 no . .
S1 H33 3.2387 no . 1_655
S1 H34 2.9808 no . 1_655
S1 H37 3.4131 no . 2_646
S2 H47 3.4538 no . .
S2 H52 3.0337 no . 2_645
S3 H47 2.8757 no . 2_646
S4 H33 3.4789 no . 2_546
S4 H34 3.2561 no . 2_546
S4 H37 3.0638 no . .
S4 H38 3.2669 no . .
S5 H47 3.2091 no . .
S5 H48 2.9222 no . .
S5 H51 3.4119 no . 2_645
S6 H5 3.0625 no . .
S6 H10 3.4750 no . 2_656
S7 H10 2.8104 no . 1_454
S8 H47 3.5557 no . 2_545
S8 H48 3.2871 no . 2_545
S8 H51 3.1086 no . 1_455
S8 H52 3.2622 no . 1_455
S9 H6 3.3883 no . .
S9 H9 2.8855 no . 2_656
S9 H10 3.1938 no . 2_656
S10 H19 3.0899 no . .
S10 H24 3.4270 no . 2_555
S11 H24 2.8198 no . 1_556
S12 H5 3.2681 no . 2_556
S12 H6 3.1107 no . 2_556
S12 H9 3.3572 no . 1_455
S13 H19 3.5056 no . 1_655
S13 H20 3.2926 no . 1_655
S13 H23 3.0093 no . 2_655
S13 H24 3.2638 no . 2_655
S14 H33 2.9342 no . 1_655
S14 H38 3.5834 no . 2_656
S15 H38 2.9236 no . 1_554
S16 H19 3.2411 no . 2_555
S16 H20 3.0079 no . 2_555
S16 H23 3.4073 no . .
N1 H32 2.8041 no . 2_646
N1 H34 2.8887 no . 1_655
N1 H37 3.4756 no . 2_646
N4 H34 3.2625 no . 2_546
N4 H37 2.8896 no . .
N4 H39 2.8573 no . 2_546
N5 H46 2.8163 no . 2_645
N5 H48 2.8949 no . .
N5 H51 3.4241 no . 2_645
N8 H48 3.3163 no . 2_545
N8 H51 2.9156 no . 1_455
N8 H53 2.8382 no . 2_545
N9 H6 3.3984 no . .
N9 H9 2.8707 no . 2_656
N9 H11 2.8355 no . .
N12 H4 2.8752 no . 1_455
N12 H6 2.8989 no . 2_556
N12 H9 3.4170 no . 1_455
N13 H20 3.2860 no . 1_655
N13 H23 2.9134 no . 2_655
N13 H25 2.8549 no . 1_655
N16 H18 2.8157 no . .
N16 H20 2.8879 no . 2_555
N16 H23 3.4699 no . .
C2 H10 3.4073 no . 2_656
C2 H12 3.5358 no . 2_646
C3 H12 3.5027 no . 2_646
C3 H31 2.9649 no . 2_646
C3 H32 3.4097 no . 2_646
C3 H40 3.3392 no . 1_655
C4 H6 3.5862 no . 2_656
C4 H11 3.3943 no . 2_646
C4 H31 3.0669 no . 2_646
C4 H40 3.3240 no . 1_655
C5 H10 3.3517 no . 2_656
C6 H4 3.5275 no . 2_646
C6 H9 3.3800 no . 2_656
C7 H9 3.4360 no . 2_656
C7 H11 3.5591 no . 2_646
C8 H4 3.4863 no . 2_646
C8 H6 3.5791 no . 2_656
C9 H6 3.5627 no . 2_656
C10 H5 3.5043 no . 2_656
C11 H4 3.4674 no . 2_646
C11 H31 3.2458 no . .
C11 H40 3.0384 no . 2_546
C12 H3 3.4194 no . 2_646
C12 H31 3.2913 no . .
C12 H39 3.2490 no . 2_546
C12 H40 3.0726 no . 2_546
C13 H3 3.4275 no . 2_646
C16 H24 3.4057 no . 2_555
C16 H26 3.5218 no . 2_545
C17 H26 3.5167 no . 2_545
C17 H45 2.9918 no . 2_645
C17 H46 3.3182 no . 2_645
C17 H54 3.2762 no . .
C18 H20 3.5187 no . 2_555
C18 H25 3.3944 no . 2_545
C18 H45 3.0385 no . 2_645
C18 H54 3.3186 no . .
C19 H24 3.3415 no . 2_555
C20 H18 3.5169 no . 2_545
C20 H23 3.4133 no . 2_555
C21 H23 3.4938 no . 2_555
C21 H25 3.5340 no . 2_545
C22 H18 3.5164 no . 2_545
C22 H20 3.5101 no . 2_555
C23 H20 3.5175 no . 2_555
C24 H19 3.5225 no . 2_555
C25 H18 3.4760 no . 2_545
C25 H45 3.2139 no . 1_455
C25 H54 3.0566 no . 2_545
C26 H17 3.4023 no . 2_545
C26 H45 3.3116 no . 1_455
C26 H53 3.3281 no . 2_545
C26 H54 3.0479 no . 2_545
C27 H17 3.4441 no . 2_545
C30 H38 3.4983 no . 2_556
C30 H40 3.4714 no . 2_546
C31 H3 3.2477 no . 2_656
C31 H11 3.2579 no . .
C31 H12 2.9854 no . .
C31 H40 3.5071 no . 2_546
C32 H3 3.3110 no . 2_656
C32 H12 2.9967 no . .
C32 H34 3.5425 no . 2_556
C32 H39 3.4196 no . 2_546
C33 H38 3.4091 no . 2_556
C34 H32 3.5535 no . 2_546
C34 H37 3.4544 no . 2_556
C35 H37 3.5467 no . 2_556
C35 H39 3.5137 no . 2_546
C36 H32 3.5474 no . 2_546
C36 H34 3.4783 no . 2_556
C37 H34 3.4877 no . 2_556
C38 H33 3.4498 no . 2_556
C39 H3 3.0856 no . 1_455
C39 H12 3.2672 no . 2_556
C39 H32 3.4607 no . 2_546
C40 H3 3.0504 no . 1_455
C40 H4 3.3732 no . 1_455
C40 H12 3.3688 no . 2_556
C40 H31 3.3859 no . 2_546
C41 H31 3.4594 no . 2_546
C41 H33 3.5448 no . 2_556
C44 H54 3.4429 no . 2_645
C45 H17 3.2668 no . 2_655
C45 H25 3.2173 no . 1_655
C45 H26 3.0314 no . 1_655
C45 H54 3.4300 no . 2_645
C46 H17 3.2579 no . 2_655
C46 H26 3.0171 no . 1_655
C46 H53 3.4829 no . 2_645
C47 H52 3.4902 no . 2_655
C48 H51 3.5382 no . 2_655
C49 H51 3.5779 no . 2_655
C49 H53 3.5129 no . 2_645
C50 H46 3.5307 no . 2_645
C50 H48 3.4353 no . 2_655
C51 H48 3.4045 no . 2_655
C52 H47 3.3598 no . 2_655
C53 H17 3.0861 no . .
C53 H26 3.3020 no . 2_555
C53 H46 3.3743 no . 2_645
C54 H17 2.9928 no . .
C54 H18 3.4083 no . .
C54 H26 3.3437 no . 2_555
C54 H45 3.5013 no . 2_645
C55 H45 3.5446 no . 2_645
C55 H47 3.4363 no . 2_655
H3 C12 3.4194 no . 2_656
H3 C13 3.4275 no . 2_656
H3 C31 3.2477 no . 2_646
H3 C32 3.3110 no . 2_646
H3 C39 3.0856 no . 1_655
H3 C40 3.0504 no . 1_655
H3 H12 3.5899 no . 2_646
H3 H31 2.6479 no . 2_646
H3 H32 2.7776 no . 2_646
H3 H39 2.8229 no . 1_655
H3 H40 2.7769 no . 1_655
H4 N12 2.8752 no . 1_655
H4 C6 3.5275 no . 2_656
H4 C8 3.4863 no . 2_656
H4 C11 3.4674 no . 2_656
H4 C40 3.3732 no . 1_655
H4 H6 2.9878 no . 2_656
H4 H11 3.5488 no . 2_646
H4 H31 2.8344 no . 2_646
H4 H40 2.7497 no . 1_655
H5 S6 3.0625 no . .
H5 S12 3.2681 no . 2_546
H5 C10 3.5043 no . 2_646
H5 H10 3.5119 no . 2_656
H6 S9 3.3883 no . .
H6 S12 3.1107 no . 2_546
H6 N9 3.3984 no . .
H6 N12 2.8989 no . 2_546
H6 C4 3.5862 no . 2_646
H6 C8 3.5791 no . 2_646
H6 C9 3.5627 no . 2_646
H6 H4 2.9878 no . 2_646
H6 H9 3.5313 no . 2_656
H6 H40 3.5229 no . 2_546
H9 S9 2.8855 no . 2_646
H9 S12 3.3572 no . 1_655
H9 N9 2.8707 no . 2_646
H9 N12 3.4170 no . 1_655
H9 C6 3.3800 no . 2_646
H9 C7 3.4360 no . 2_646
H9 H6 3.5313 no . 2_646
H9 H11 3.0967 no . 2_646
H10 S6 3.4750 no . 2_646
H10 S7 2.8104 no . 1_656
H10 S9 3.1938 no . 2_646
H10 C2 3.4073 no . 2_646
H10 C5 3.3517 no . 2_646
H10 H5 3.5119 no . 2_646
H11 N9 2.8355 no . .
H11 C4 3.3943 no . 2_656
H11 C7 3.5591 no . 2_656
H11 C31 3.2579 no . .
H11 H4 3.5488 no . 2_656
H11 H9 3.0967 no . 2_656
H11 H31 2.6632 no . .
H11 H40 2.7783 no . 2_546
H12 C2 3.5358 no . 2_656
H12 C3 3.5027 no . 2_656
H12 C31 2.9854 no . .
H12 C32 2.9967 no . .
H12 C39 3.2672 no . 2_546
H12 C40 3.3688 no . 2_546
H12 H3 3.5899 no . 2_656
H12 H31 2.7487 no . .
H12 H32 2.7462 no . .
H12 H37 3.5750 no . .
H12 H39 2.6548 no . 2_546
H12 H40 2.8510 no . 2_546
H17 C26 3.4023 no . 2_555
H17 C27 3.4441 no . 2_555
H17 C45 3.2668 no . 2_645
H17 C46 3.2579 no . 2_645
H17 C53 3.0861 no . .
H17 C54 2.9928 no . .
H17 H26 3.5717 no . 2_555
H17 H45 2.7170 no . 2_645
H17 H46 2.6887 no . 2_645
H17 H53 2.8404 no . .
H17 H54 2.6892 no . .
H18 N16 2.8157 no . .
H18 C20 3.5169 no . 2_555
H18 C22 3.5164 no . 2_555
H18 C25 3.4760 no . 2_555
H18 C54 3.4083 no . .
H18 H20 2.9407 no . 2_555
H18 H25 3.5704 no . 2_545
H18 H45 2.8034 no . 2_645
H18 H54 2.7798 no . .
H19 S10 3.0899 no . .
H19 S13 3.5056 no . 1_455
H19 S16 3.2411 no . 2_545
H19 C24 3.5225 no . 2_545
H19 H24 3.4678 no . 2_555
H20 S13 3.2926 no . 1_455
H20 S16 3.0079 no . 2_545
H20 N13 3.2860 no . 1_455
H20 N16 2.8879 no . 2_545
H20 C18 3.5187 no . 2_545
H20 C22 3.5101 no . 2_545
H20 C23 3.5175 no . 2_545
H20 H18 2.9407 no . 2_545
H20 H23 3.5713 no . 2_555
H23 S13 3.0093 no . 2_645
H23 S16 3.4073 no . .
H23 N13 2.9134 no . 2_645
H23 N16 3.4699 no . .
H23 C20 3.4133 no . 2_545
H23 C21 3.4938 no . 2_545
H23 H20 3.5713 no . 2_545
H23 H25 3.1420 no . 2_545
H24 S10 3.4270 no . 2_545
H24 S11 2.8198 no . 1_554
H24 S13 3.2638 no . 2_645
H24 C16 3.4057 no . 2_545
H24 C19 3.3415 no . 2_545
H24 H19 3.4678 no . 2_545
H25 N13 2.8549 no . 1_455
H25 C18 3.3944 no . 2_555
H25 C21 3.5340 no . 2_555
H25 C45 3.2173 no . 1_455
H25 H18 3.5704 no . 2_555
H25 H23 3.1420 no . 2_555
H25 H45 2.5968 no . 1_455
H25 H54 2.8003 no . 2_545
H26 C16 3.5218 no . 2_555
H26 C17 3.5167 no . 2_555
H26 C45 3.0314 no . 1_455
H26 C46 3.0171 no . 1_455
H26 C53 3.3020 no . 2_545
H26 C54 3.3437 no . 2_545
H26 H17 3.5717 no . 2_545
H26 H45 2.7915 no . 1_455
H26 H46 2.7774 no . 1_455
H26 H51 3.5259 no . 1_455
H26 H53 2.7232 no . 2_545
H26 H54 2.7995 no . 2_545
H31 C3 2.9649 no . 2_656
H31 C4 3.0669 no . 2_656
H31 C11 3.2458 no . .
H31 C12 3.2913 no . .
H31 C40 3.3859 no . 2_556
H31 C41 3.4594 no . 2_556
H31 H3 2.6479 no . 2_656
H31 H4 2.8344 no . 2_656
H31 H11 2.6632 no . .
H31 H12 2.7487 no . .
H31 H40 3.5304 no . 2_556
H32 N1 2.8041 no . 2_656
H32 C3 3.4097 no . 2_656
H32 C34 3.5535 no . 2_556
H32 C36 3.5474 no . 2_556
H32 C39 3.4607 no . 2_556
H32 H3 2.7776 no . 2_656
H32 H12 2.7462 no . .
H32 H34 2.9719 no . 2_556
H32 H39 3.5991 no . 2_546
H32 H39 3.5884 no . 2_556
H33 S1 3.2387 no . 1_455
H33 S4 3.4789 no . 2_556
H33 S14 2.9342 no . 1_455
H33 C38 3.4498 no . 2_546
H33 C41 3.5448 no . 2_546
H33 H38 3.5361 no . 2_556
H34 S1 2.9808 no . 1_455
H34 S4 3.2561 no . 2_556
H34 N1 2.8887 no . 1_455
H34 N4 3.2625 no . 2_556
H34 C32 3.5425 no . 2_546
H34 C36 3.4783 no . 2_546
H34 C37 3.4877 no . 2_546
H34 H32 2.9719 no . 2_546
H34 H37 3.5803 no . 2_556
H37 S1 3.4131 no . 2_656
H37 S4 3.0638 no . .
H37 N1 3.4756 no . 2_656
H37 N4 2.8896 no . .
H37 C34 3.4544 no . 2_546
H37 C35 3.5467 no . 2_546
H37 H12 3.5750 no . .
H37 H34 3.5803 no . 2_546
H37 H39 3.1301 no . 2_546
H38 S4 3.2669 no . .
H38 S14 3.5834 no . 2_646
H38 S15 2.9236 no . 1_556
H38 C30 3.4983 no . 2_546
H38 C33 3.4091 no . 2_546
H38 H33 3.5361 no . 2_546
H39 N4 2.8573 no . 2_556
H39 C12 3.2490 no . 2_556
H39 C32 3.4196 no . 2_556
H39 C35 3.5137 no . 2_556
H39 H3 2.8229 no . 1_455
H39 H12 2.6548 no . 2_556
H39 H32 3.5884 no . 2_546
H39 H32 3.5991 no . 2_556
H39 H37 3.1301 no . 2_556
H40 C3 3.3392 no . 1_455
H40 C4 3.3240 no . 1_455
H40 C11 3.0384 no . 2_556
H40 C12 3.0726 no . 2_556
H40 C30 3.4714 no . 2_556
H40 C31 3.5071 no . 2_556
H40 H3 2.7769 no . 1_455
H40 H4 2.7497 no . 1_455
H40 H6 3.5229 no . 2_556
H40 H11 2.7783 no . 2_556
H40 H12 2.8510 no . 2_556
H40 H31 3.5304 no . 2_546
H45 C17 2.9918 no . 2_655
H45 C18 3.0385 no . 2_655
H45 C25 3.2139 no . 1_655
H45 C26 3.3116 no . 1_655
H45 C54 3.5013 no . 2_655
H45 C55 3.5446 no . 2_655
H45 H17 2.7170 no . 2_655
H45 H18 2.8034 no . 2_655
H45 H25 2.5968 no . 1_655
H45 H26 2.7915 no . 1_655
H45 H54 3.5745 no . 2_645
H46 N5 2.8163 no . 2_655
H46 C17 3.3182 no . 2_655
H46 C50 3.5307 no . 2_655
H46 C53 3.3743 no . 2_655
H46 H17 2.6887 no . 2_655
H46 H26 2.7774 no . 1_655
H46 H48 3.0248 no . 2_655
H46 H53 3.5038 no . 2_655
H47 S2 3.4538 no . .
H47 S3 2.8757 no . 2_656
H47 S5 3.2091 no . .
H47 S8 3.5557 no . 2_555
H47 C52 3.3598 no . 2_645
H47 C55 3.4363 no . 2_645
H47 H52 3.5296 no . 2_645
H48 S5 2.9222 no . .
H48 S8 3.2871 no . 2_555
H48 N5 2.8949 no . .
H48 N8 3.3163 no . 2_555
H48 C50 3.4353 no . 2_645
H48 C51 3.4045 no . 2_645
H48 H46 3.0248 no . 2_645
H48 H51 3.5415 no . 2_645
H51 S5 3.4119 no . 2_655
H51 S8 3.1086 no . 1_655
H51 N5 3.4241 no . 2_655
H51 N8 2.9156 no . 1_655
H51 C48 3.5382 no . 2_645
H51 C49 3.5779 no . 2_645
H51 H26 3.5259 no . 1_655
H51 H48 3.5415 no . 2_655
H51 H53 3.0598 no . 2_645
H52 S2 3.0337 no . 2_655
H52 S8 3.2622 no . 1_655
H52 C47 3.4902 no . 2_645
H52 H47 3.5296 no . 2_655
H53 N8 2.8382 no . 2_555
H53 C26 3.3281 no . 2_555
H53 C46 3.4829 no . 2_655
H53 C49 3.5129 no . 2_655
H53 H17 2.8404 no . .
H53 H26 2.7232 no . 2_555
H53 H46 3.5038 no . 2_645
H53 H51 3.0598 no . 2_655
H54 C17 3.2762 no . .
H54 C18 3.3186 no . .
H54 C25 3.0566 no . 2_555
H54 C26 3.0479 no . 2_555
H54 C44 3.4429 no . 2_655
H54 C45 3.4300 no . 2_655
H54 H17 2.6892 no . .
H54 H18 2.7798 no . .
H54 H25 2.8003 no . 2_555
H54 H26 2.7995 no . 2_555
H54 H45 3.5745 no . 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S2 S1 N1 C1 0.5(3) no . . . .
N1 S1 S2 N2 0.47(18) no . . . .
S1 S2 N2 C1 -1.4(3) no . . . .
S4 S3 N3 C14 -1.0(3) no . . . .
N3 S3 S4 N4 0.47(18) no . . . .
S3 S4 N4 C14 0.1(3) no . . . .
S6 S5 N5 C15 0.7(3) no . . . .
N5 S5 S6 N6 -0.93(17) no . . . .
S5 S6 N6 C15 1.0(3) no . . . .
S8 S7 N7 C28 0.7(3) no . . . .
N7 S7 S8 N8 -0.82(15) no . . . .
S7 S8 N8 C28 0.8(3) no . . . .
S10 S9 N9 C29 0.6(3) no . . . .
N9 S9 S10 N10 0.39(19) no . . . .
S9 S10 N10 C29 -1.3(4) no . . . .
S12 S11 N11 C42 -1.1(3) no . . . .
N11 S11 S12 N12 0.59(18) no . . . .
S11 S12 N12 C42 0.0(3) no . . . .
S14 S13 N13 C43 0.7(4) no . . . .
N13 S13 S14 N14 -0.7(3) no . . . .
S13 S14 N14 C43 0.6(4) no . . . .
S16 S15 N15 C56 1.3(4) no . . . .
N15 S15 S16 N16 -1.0(3) no . . . .
S15 S16 N16 C56 0.6(4) no . . . .
S1 N1 C1 N2 -1.8(6) no . . . .
S1 N1 C1 C2 179.3(3) no . . . .
S2 N2 C1 N1 2.2(6) no . . . .
S2 N2 C1 C2 -178.9(3) no . . . .
S3 N3 C14 N4 1.4(6) no . . . .
S3 N3 C14 C13 -178.9(3) no . . . .
S4 N4 C14 N3 -0.9(6) no . . . .
S4 N4 C14 C13 179.3(3) no . . . .
S5 N5 C15 N6 -0.2(6) no . . . .
S5 N5 C15 C16 179.8(3) no . . . .
S6 N6 C15 N5 -0.7(6) no . . . .
S6 N6 C15 C16 179.3(3) no . . . .
S7 N7 C28 N8 -0.3(5) no . . . .
S7 N7 C28 C27 179.5(3) no . . . .
S8 N8 C28 N7 -0.5(5) no . . . .
S8 N8 C28 C27 179.7(3) no . . . .
S9 N9 C29 N10 -1.8(6) no . . . .
S9 N9 C29 C30 179.6(3) no . . . .
S10 N10 C29 N9 2.2(6) no . . . .
S10 N10 C29 C30 -179.2(3) no . . . .
S11 N11 C42 N12 1.5(6) no . . . .
S11 N11 C42 C41 -178.4(3) no . . . .
S12 N12 C42 N11 -0.9(6) no . . . .
S12 N12 C42 C41 179.0(3) no . . . .
S13 N13 C43 N14 -0.4(7) no . . . .
S13 N13 C43 C44 178.7(4) no . . . .
S14 N14 C43 N13 -0.3(7) no . . . .
S14 N14 C43 C44 -179.4(4) no . . . .
S15 N15 C56 N16 -1.2(6) no . . . .
S15 N15 C56 C55 179.1(3) no . . . .
S16 N16 C56 N15 0.2(6) no . . . .
S16 N16 C56 C55 179.9(3) no . . . .
N1 C1 C2 C3 16.7(6) no . . . .
N1 C1 C2 C5 -161.7(4) no . . . .
N2 C1 C2 C3 -162.2(4) no . . . .
N2 C1 C2 C5 19.4(6) no . . . .
C1 C2 C3 C4 -178.8(4) no . . . .
C1 C2 C5 C6 179.3(4) no . . . .
C3 C2 C5 C6 0.9(6) no . . . .
C5 C2 C3 C4 -0.4(6) no . . . .
C2 C3 C4 C7 -0.2(6) no . . . .
C3 C4 C7 C6 0.2(6) no . . . .
C3 C4 C7 C8 177.7(4) no . . . .
C2 C5 C6 C7 -0.9(6) no . . . .
C5 C6 C7 C4 0.3(6) no . . . .
C5 C6 C7 C8 -177.2(4) no . . . .
C4 C7 C8 C9 -38.0(6) no . . . .
C4 C7 C8 C11 144.8(4) no . . . .
C6 C7 C8 C9 139.4(4) no . . . .
C6 C7 C8 C11 -37.8(6) no . . . .
C7 C8 C9 C10 -176.9(3) no . . . .
C7 C8 C11 C12 177.0(3) no . . . .
C9 C8 C11 C12 -0.3(6) no . . . .
C11 C8 C9 C10 0.4(6) no . . . .
C8 C9 C10 C13 0.7(6) no . . . .
C9 C10 C13 C12 -1.9(6) no . . . .
C9 C10 C13 C14 176.0(4) no . . . .
C8 C11 C12 C13 -0.9(6) no . . . .
C11 C12 C13 C10 2.0(6) no . . . .
C11 C12 C13 C14 -175.9(4) no . . . .
C10 C13 C14 N3 19.8(6) no . . . .
C10 C13 C14 N4 -160.4(4) no . . . .
C12 C13 C14 N3 -162.4(4) no . . . .
C12 C13 C14 N4 17.4(6) no . . . .
N5 C15 C16 C17 -17.1(6) no . . . .
N5 C15 C16 C19 161.7(4) no . . . .
N6 C15 C16 C17 162.9(4) no . . . .
N6 C15 C16 C19 -18.4(6) no . . . .
C15 C16 C17 C18 179.1(4) no . . . .
C15 C16 C19 C20 -178.9(4) no . . . .
C17 C16 C19 C20 -0.1(6) no . . . .
C19 C16 C17 C18 0.3(6) no . . . .
C16 C17 C18 C21 0.2(6) no . . . .
C17 C18 C21 C20 -0.8(6) no . . . .
C17 C18 C21 C22 -178.1(4) no . . . .
C16 C19 C20 C21 -0.5(6) no . . . .
C19 C20 C21 C18 0.9(6) no . . . .
C19 C20 C21 C22 178.2(4) no . . . .
C18 C21 C22 C23 37.8(6) no . . . .
C18 C21 C22 C25 -144.5(4) no . . . .
C20 C21 C22 C23 -139.4(4) no . . . .
C20 C21 C22 C25 38.3(6) no . . . .
C21 C22 C23 C24 176.8(4) no . . . .
C21 C22 C25 C26 -177.4(4) no . . . .
C23 C22 C25 C26 0.4(6) no . . . .
C25 C22 C23 C24 -1.0(6) no . . . .
C22 C23 C24 C27 0.3(6) no . . . .
C23 C24 C27 C26 1.1(6) no . . . .
C23 C24 C27 C28 -176.6(4) no . . . .
C22 C25 C26 C27 1.1(6) no . . . .
C25 C26 C27 C24 -1.8(6) no . . . .
C25 C26 C27 C28 175.9(4) no . . . .
C24 C27 C28 N7 -19.5(6) no . . . .
C24 C27 C28 N8 160.3(4) no . . . .
C26 C27 C28 N7 162.8(4) no . . . .
C26 C27 C28 N8 -17.4(6) no . . . .
N9 C29 C30 C31 15.9(6) no . . . .
N9 C29 C30 C33 -164.3(4) no . . . .
N10 C29 C30 C31 -162.8(4) no . . . .
N10 C29 C30 C33 17.0(6) no . . . .
C29 C30 C31 C32 -178.6(4) no . . . .
C29 C30 C33 C34 179.6(4) no . . . .
C31 C30 C33 C34 -0.6(6) no . . . .
C33 C30 C31 C32 1.6(6) no . . . .
C30 C31 C32 C35 -1.6(6) no . . . .
C31 C32 C35 C34 0.5(6) no . . . .
C31 C32 C35 C36 179.1(4) no . . . .
C30 C33 C34 C35 -0.4(6) no . . . .
C33 C34 C35 C32 0.5(6) no . . . .
C33 C34 C35 C36 -178.1(4) no . . . .
C32 C35 C36 C37 -38.5(6) no . . . .
C32 C35 C36 C39 144.6(4) no . . . .
C34 C35 C36 C37 140.1(4) no . . . .
C34 C35 C36 C39 -36.9(6) no . . . .
C35 C36 C37 C38 -176.8(3) no . . . .
C35 C36 C39 C40 177.5(4) no . . . .
C37 C36 C39 C40 0.6(6) no . . . .
C39 C36 C37 C38 0.3(6) no . . . .
C36 C37 C38 C41 -0.1(6) no . . . .
C37 C38 C41 C40 -0.8(6) no . . . .
C37 C38 C41 C42 177.0(3) no . . . .
C36 C39 C40 C41 -1.5(6) no . . . .
C39 C40 C41 C38 1.6(6) no . . . .
C39 C40 C41 C42 -176.2(4) no . . . .
C38 C41 C42 N11 17.6(6) no . . . .
C38 C41 C42 N12 -162.2(4) no . . . .
C40 C41 C42 N11 -164.6(4) no . . . .
C40 C41 C42 N12 15.5(6) no . . . .
N13 C43 C44 C45 -15.7(7) no . . . .
N13 C43 C44 C47 160.4(5) no . . . .
N14 C43 C44 C45 163.5(4) no . . . .
N14 C43 C44 C47 -20.5(7) no . . . .
C43 C44 C45 C46 176.6(4) no . . . .
C43 C44 C47 C48 -176.0(4) no . . . .
C45 C44 C47 C48 -0.0(6) no . . . .
C47 C44 C45 C46 0.5(6) no . . . .
C44 C45 C46 C49 -1.2(6) no . . . .
C45 C46 C49 C48 1.3(6) no . . . .
C45 C46 C49 C50 -176.8(4) no . . . .
C44 C47 C48 C49 0.2(6) no . . . .
C47 C48 C49 C46 -0.8(6) no . . . .
C47 C48 C49 C50 177.4(4) no . . . .
C46 C49 C50 C51 38.5(6) no . . . .
C46 C49 C50 C53 -145.0(4) no . . . .
C48 C49 C50 C51 -139.7(4) no . . . .
C48 C49 C50 C53 36.9(6) no . . . .
C49 C50 C51 C52 176.9(4) no . . . .
C49 C50 C53 C54 -177.9(4) no . . . .
C51 C50 C53 C54 -1.3(6) no . . . .
C53 C50 C51 C52 0.3(6) no . . . .
C50 C51 C52 C55 0.4(7) no . . . .
C51 C52 C55 C54 -0.1(6) no . . . .
C51 C52 C55 C56 -178.6(4) no . . . .
C50 C53 C54 C55 1.6(6) no . . . .
C53 C54 C55 C52 -0.9(6) no . . . .
C53 C54 C55 C56 177.6(4) no . . . .
C52 C55 C56 N15 -18.6(6) no . . . .
C52 C55 C56 N16 161.8(4) no . . . .
C54 C55 C56 N15 163.0(4) no . . . .
C54 C55 C56 N16 -16.7(6) no . . . .
