#------------------------------------------------------------------------------
#$Date: 2019-09-20 09:55:08 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233994.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_7233994
loop_
_publ_author_name
'Masahiro Nakano'
'Itaru Osaka'
'Kazuo Takimiya'
_publ_section_title
;
 Dibenzo[a,e]pentalene-embedded dicyanomethylene-substituted
 thienoquinoidals for n-channel organic semiconductors: synthesis,
 properties, and device characteristics
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              283
_journal_page_last               290
_journal_paper_doi               10.1039/C4TC02164A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C42 H36 N4 S2'
_chemical_formula_sum            'C42 H36 N4 S2'
_chemical_formula_weight         660.89
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.618(7)
_cell_angle_beta                 97.367(7)
_cell_angle_gamma                98.760(7)
_cell_formula_units_Z            2
_cell_length_a                   7.2133(2)
_cell_length_b                   14.5623(4)
_cell_length_c                   16.4041(5)
_cell_measurement_reflns_used    13045
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.11
_cell_measurement_theta_min      3.08
_cell_volume                     1686.96(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19749
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.07
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     47
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0925P)²+1.1145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                3285
_reflns_number_total             5921
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            J-Mater-Chem-C-2015-3-283.cif
_cod_data_source_block           1
_cod_original_cell_volume        1686.95(9)
_cod_database_code               7233994
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-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 0.18316(18) 1.06406(8) 0.41851(8) 0.0391(3) Uani 1 2 d . . .
S2 S 0.26645(19) 0.46732(8) 0.55664(8) 0.0424(4) Uani 1 2 d . . .
N1 N 0.2062(8) 1.3115(3) 0.3806(3) 0.0692(15) Uani 1 2 d . . .
N2 N -0.1290(8) 1.2014(4) 0.1559(3) 0.0747(16) Uani 1 2 d . . .
N3 N 0.2866(7) 0.2233(3) 0.5791(3) 0.0608(14) Uani 1 2 d . . .
N4 N 0.2419(7) 0.2958(3) 0.8292(3) 0.0674(15) Uani 1 2 d . . .
C1 C 0.2317(7) 0.8858(3) 0.4610(3) 0.0346(11) Uani 1 2 d . . .
C2 C 0.3012(6) 0.9096(3) 0.5491(3) 0.0344(11) Uani 1 2 d . . .
C3 C 0.3439(7) 0.9945(3) 0.5932(3) 0.0385(12) Uani 1 2 d . . .
C4 C 0.4182(7) 0.9973(3) 0.6752(3) 0.0416(13) Uani 1 2 d . . .
C5 C 0.4538(7) 0.9175(3) 0.7136(3) 0.0409(12) Uani 1 2 d . . .
C6 C 0.4092(7) 0.8308(3) 0.6707(3) 0.0401(12) Uani 1 2 d . . .
C7 C 0.3281(7) 0.8258(3) 0.5893(3) 0.0363(12) Uani 1 2 d . . .
C8 C 0.2762(7) 0.7501(3) 0.5259(3) 0.0350(11) Uani 1 2 d . . .
C9 C 0.2676(7) 0.6500(3) 0.5147(3) 0.0379(12) Uani 1 2 d . . .
C10 C 0.2473(7) 0.6310(3) 0.4249(3) 0.0368(12) Uani 1 2 d . . .
C11 C 0.2497(7) 0.5503(3) 0.3791(3) 0.0431(13) Uani 1 2 d . . .
C12 C 0.2431(7) 0.5529(3) 0.2944(3) 0.0444(13) Uani 1 2 d . . .
C13 C 0.2363(7) 0.6357(3) 0.2559(3) 0.0451(13) Uani 1 2 d . . .
C14 C 0.2290(7) 0.7168(3) 0.3005(3) 0.0409(12) Uani 1 2 d . . .
C15 C 0.2282(7) 0.7149(3) 0.3847(3) 0.0366(12) Uani 1 2 d . . .
C16 C 0.2355(7) 0.7874(3) 0.4505(3) 0.0349(11) Uani 1 2 d . . .
C17 C 0.1613(7) 0.9431(3) 0.4034(3) 0.0332(11) Uani 1 2 d . . .
C18 C 0.0601(7) 0.9170(3) 0.3238(3) 0.0380(12) Uani 1 2 d . . .
C19 C 0.0090(7) 0.9861(3) 0.2767(3) 0.0379(12) Uani 1 2 d . . .
C20 C 0.0733(7) 1.0761(3) 0.3198(3) 0.0371(12) Uani 1 2 d . . .
C21 C -0.0874(8) 0.9710(4) 0.1893(3) 0.0485(14) Uani 1 2 d . . .
C22 C 0.0513(9) 0.9848(5) 0.1259(3) 0.0651(18) Uani 1 2 d . . .
C23 C 0.1806(11) 0.9094(6) 0.1301(4) 0.091(2) Uani 1 2 d . . .
C24 C 0.2969(12) 0.9073(6) 0.0692(5) 0.107(2) Uani 1 2 d . . .
C25 C 0.4260(12) 0.8330(6) 0.0787(4) 0.098(2) Uani 1 2 d . . .
C26 C 0.5665(12) 0.8490(6) 0.0194(5) 0.107(2) Uani 1 2 d . . .
C27 C 0.0553(8) 1.1637(3) 0.2931(3) 0.0440(13) Uani 1 2 d . . .
C28 C -0.0450(8) 1.1819(4) 0.2160(4) 0.0518(15) Uani 1 2 d . . .
C29 C 0.1382(8) 1.2447(4) 0.3432(4) 0.0506(15) Uani 1 2 d . . .
C30 C 0.2639(7) 0.5860(3) 0.5752(3) 0.0381(12) Uani 1 2 d . . .
C31 C 0.2431(7) 0.6016(3) 0.6596(3) 0.0400(12) Uani 1 2 d . . .
C32 C 0.2400(7) 0.5265(3) 0.7071(3) 0.0406(12) Uani 1 2 d . . .
C33 C 0.2547(7) 0.4442(3) 0.6591(3) 0.0400(12) Uani 1 2 d . . .
C34 C 0.2211(8) 0.5303(4) 0.7972(3) 0.0467(14) Uani 1 2 d . . .
C35 C 0.4094(8) 0.5399(4) 0.8545(3) 0.0578(16) Uani 1 2 d . . .
C36 C 0.5315(9) 0.6334(4) 0.8515(4) 0.0690(17) Uani 1 2 d . . .
C37 C 0.6979(11) 0.6543(6) 0.9185(5) 0.111(2) Uani 1 2 d . . .
C38 C 0.8342(13) 0.5962(7) 0.9228(6) 0.131(3) Uani 1 2 d . . .
C39 C 1.0049(11) 0.6272(6) 0.9916(5) 0.120(3) Uani 1 2 d . . .
C40 C 0.2598(7) 0.3542(3) 0.6832(3) 0.0437(13) Uani 1 2 d . . .
C41 C 0.2512(8) 0.3253(3) 0.7657(4) 0.0497(14) Uani 1 2 d . . .
C42 C 0.2750(8) 0.2820(4) 0.6251(4) 0.0461(14) Uani 1 2 d . . .
H3 H 0.32233 1.05009 0.56721 0.0462 Uiso 1 2 calc R . .
H4 H 0.44525 1.0552 0.7058 0.0500 Uiso 1 2 calc R . .
H5 H 0.50911 0.92149 0.76964 0.0491 Uiso 1 2 calc R . .
H6 H 0.43435 0.77601 0.69724 0.0481 Uiso 1 2 calc R . .
H11 H 0.25578 0.49335 0.4055 0.0517 Uiso 1 2 calc R . .
H12 H 0.24336 0.49742 0.26265 0.0533 Uiso 1 2 calc R . .
H13 H 0.23656 0.637 0.19802 0.0542 Uiso 1 2 calc R . .
H14 H 0.22452 0.77344 0.27354 0.0491 Uiso 1 2 calc R . .
H18 H 0.02981 0.85363 0.30456 0.0456 Uiso 1 2 calc R . .
H21A H -0.17923 1.01485 0.17949 0.0582 Uiso 1 2 calc R . .
H21B H -0.159 0.90704 0.18155 0.0582 Uiso 1 2 calc R . .
H22A H 0.13025 1.04685 0.13616 0.0781 Uiso 1 2 calc R . .
H22B H -0.02045 0.98249 0.07009 0.0781 Uiso 1 2 calc R . .
H23A H 0.26175 0.91752 0.18405 0.1092 Uiso 1 2 calc R . .
H23B H 0.09939 0.84789 0.12852 0.1092 Uiso 1 2 calc R . .
H24A H 0.37664 0.96904 0.06936 0.1289 Uiso 1 2 calc R . .
H24B H 0.21674 0.89641 0.01509 0.1289 Uiso 1 2 calc R . .
H25A H 0.49239 0.8364 0.13561 0.1180 Uiso 1 2 calc R . .
H25B H 0.34959 0.77035 0.06753 0.1180 Uiso 1 2 calc R . .
H26A H 0.50175 0.83523 -0.03687 0.1281 Uiso 1 2 calc R . .
H26B H 0.66201 0.80821 0.03091 0.1281 Uiso 1 2 calc R . .
H26C H 0.62817 0.91405 0.02513 0.1281 Uiso 1 2 calc R . .
H31 H 0.23207 0.66131 0.68151 0.0479 Uiso 1 2 calc R . .
H34A H 0.13902 0.47298 0.80973 0.0561 Uiso 1 2 calc R . .
H34B H 0.15707 0.58368 0.80924 0.0561 Uiso 1 2 calc R . .
H35A H 0.3829 0.53045 0.91168 0.0693 Uiso 1 2 calc R . .
H35B H 0.48023 0.49041 0.83889 0.0693 Uiso 1 2 calc R . .
H36A H 0.5795 0.63685 0.79759 0.0829 Uiso 1 2 calc R . .
H36B H 0.45128 0.68246 0.85473 0.0829 Uiso 1 2 calc R . .
H38A H 0.88238 0.59401 0.86905 0.1575 Uiso 1 2 calc R . .
H38B H 0.77419 0.53252 0.93284 0.1575 Uiso 1 2 calc R . .
H39A H 1.08146 0.68394 0.97607 0.1443 Uiso 1 2 calc R . .
H39B H 1.08281 0.57772 0.9983 0.1443 Uiso 1 2 calc R . .
H39C H 0.95749 0.63955 1.04356 0.1443 Uiso 1 2 calc R . .
H37A H 0.76182 0.71836 0.91223 0.1332 Uiso 1 2 calc R . .
H37B H 0.64799 0.65392 0.97193 0.1332 Uiso 1 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 0.0181 0.0091
;
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)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
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
C17 S1 C20 92.4(2) yes . . .
C30 S2 C33 92.3(2) yes . . .
C2 C1 C16 105.1(4) yes . . .
C2 C1 C17 127.3(4) yes . . .
C16 C1 C17 127.3(4) yes . . .
C1 C2 C3 131.4(4) yes . . .
C1 C2 C7 108.6(4) yes . . .
C3 C2 C7 120.1(4) yes . . .
C2 C3 C4 119.3(4) yes . . .
C3 C4 C5 121.3(4) yes . . .
C4 C5 C6 120.5(5) yes . . .
C5 C6 C7 119.3(4) yes . . .
C2 C7 C6 119.5(4) yes . . .
C2 C7 C8 106.4(4) yes . . .
C6 C7 C8 133.7(4) yes . . .
C7 C8 C9 141.2(4) yes . . .
C7 C8 C16 109.0(4) yes . . .
C9 C8 C16 109.6(4) yes . . .
C8 C9 C10 105.3(4) yes . . .
C8 C9 C30 126.9(4) yes . . .
C10 C9 C30 127.6(4) yes . . .
C9 C10 C11 131.0(4) yes . . .
C9 C10 C15 109.0(4) yes . . .
C11 C10 C15 120.0(5) yes . . .
C10 C11 C12 119.5(5) yes . . .
C11 C12 C13 120.5(5) yes . . .
C12 C13 C14 120.8(5) yes . . .
C13 C14 C15 119.6(5) yes . . .
C10 C15 C14 119.5(4) yes . . .
C10 C15 C16 106.3(4) yes . . .
C14 C15 C16 133.8(4) yes . . .
C1 C16 C8 110.2(4) yes . . .
C1 C16 C15 140.4(4) yes . . .
C8 C16 C15 109.0(4) yes . . .
S1 C17 C1 124.0(3) yes . . .
S1 C17 C18 108.4(3) yes . . .
C1 C17 C18 127.6(4) yes . . .
C17 C18 C19 117.2(4) yes . . .
C18 C19 C20 110.6(4) yes . . .
C18 C19 C21 123.9(4) yes . . .
C20 C19 C21 125.3(4) yes . . .
S1 C20 C19 111.2(4) yes . . .
S1 C20 C27 119.6(4) yes . . .
C19 C20 C27 129.2(4) yes . . .
C19 C21 C22 113.0(4) yes . . .
C21 C22 C23 111.5(5) yes . . .
C22 C23 C24 117.0(7) yes . . .
C23 C24 C25 114.3(7) yes . . .
C24 C25 C26 108.9(7) yes . . .
C20 C27 C28 124.7(4) yes . . .
C20 C27 C29 120.8(5) yes . . .
C28 C27 C29 114.5(5) yes . . .
N2 C28 C27 175.8(6) yes . . .
N1 C29 C27 177.3(7) yes . . .
S2 C30 C9 123.7(4) yes . . .
S2 C30 C31 108.6(3) yes . . .
C9 C30 C31 127.6(4) yes . . .
C30 C31 C32 116.5(4) yes . . .
C31 C32 C33 110.9(5) yes . . .
C31 C32 C34 123.7(5) yes . . .
C33 C32 C34 125.4(4) yes . . .
S2 C33 C32 111.6(4) yes . . .
S2 C33 C40 118.6(4) yes . . .
C32 C33 C40 129.8(5) yes . . .
C32 C34 C35 114.5(5) yes . . .
C34 C35 C36 113.0(5) yes . . .
C35 C36 C37 115.2(6) yes . . .
C36 C37 C38 118.2(7) yes . . .
C37 C38 C39 113.8(8) yes . . .
C33 C40 C41 124.5(5) yes . . .
C33 C40 C42 120.8(5) yes . . .
C41 C40 C42 114.7(5) yes . . .
N4 C41 C40 175.1(5) yes . . .
N3 C42 C40 179.3(6) yes . . .
C2 C3 H3 120.366 no . . .
C4 C3 H3 120.376 no . . .
C3 C4 H4 119.371 no . . .
C5 C4 H4 119.370 no . . .
C4 C5 H5 119.738 no . . .
C6 C5 H5 119.757 no . . .
C5 C6 H6 120.348 no . . .
C7 C6 H6 120.364 no . . .
C10 C11 H11 120.270 no . . .
C12 C11 H11 120.259 no . . .
C11 C12 H12 119.750 no . . .
C13 C12 H12 119.746 no . . .
C12 C13 H13 119.622 no . . .
C14 C13 H13 119.612 no . . .
C13 C14 H14 120.200 no . . .
C15 C14 H14 120.184 no . . .
C17 C18 H18 121.406 no . . .
C19 C18 H18 121.405 no . . .
C19 C21 H21A 108.996 no . . .
C19 C21 H21B 108.987 no . . .
C22 C21 H21A 108.994 no . . .
C22 C21 H21B 108.994 no . . .
H21A C21 H21B 107.778 no . . .
C21 C22 H22A 109.334 no . . .
C21 C22 H22B 109.323 no . . .
C23 C22 H22A 109.330 no . . .
C23 C22 H22B 109.324 no . . .
H22A C22 H22B 107.971 no . . .
C22 C23 H23A 108.036 no . . .
C22 C23 H23B 108.041 no . . .
C24 C23 H23A 108.046 no . . .
C24 C23 H23B 108.042 no . . .
H23A C23 H23B 107.256 no . . .
C23 C24 H24A 108.687 no . . .
C23 C24 H24B 108.692 no . . .
C25 C24 H24A 108.690 no . . .
C25 C24 H24B 108.688 no . . .
H24A C24 H24B 107.620 no . . .
C24 C25 H25A 109.905 no . . .
C24 C25 H25B 109.903 no . . .
C26 C25 H25A 109.904 no . . .
C26 C25 H25B 109.903 no . . .
H25A C25 H25B 108.314 no . . .
C25 C26 H26A 109.469 no . . .
C25 C26 H26B 109.465 no . . .
C25 C26 H26C 109.472 no . . .
H26A C26 H26B 109.470 no . . .
H26A C26 H26C 109.477 no . . .
H26B C26 H26C 109.475 no . . .
C30 C31 H31 121.742 no . . .
C32 C31 H31 121.735 no . . .
C32 C34 H34A 108.635 no . . .
C32 C34 H34B 108.635 no . . .
C35 C34 H34A 108.646 no . . .
C35 C34 H34B 108.646 no . . .
H34A C34 H34B 107.593 no . . .
C34 C35 H35A 108.982 no . . .
C34 C35 H35B 108.987 no . . .
C36 C35 H35A 108.985 no . . .
C36 C35 H35B 108.990 no . . .
H35A C35 H35B 107.779 no . . .
C35 C36 H36A 108.477 no . . .
C35 C36 H36B 108.476 no . . .
C37 C36 H36A 108.474 no . . .
C37 C36 H36B 108.478 no . . .
H36A C36 H36B 107.497 no . . .
C36 C37 H37A 107.768 no . . .
C36 C37 H37B 107.770 no . . .
C38 C37 H37A 107.768 no . . .
C38 C37 H37B 107.769 no . . .
H37A C37 H37B 107.131 no . . .
C37 C38 H38A 108.815 no . . .
C37 C38 H38B 108.810 no . . .
C39 C38 H38A 108.810 no . . .
C39 C38 H38B 108.805 no . . .
H38A C38 H38B 107.672 no . . .
C38 C39 H39A 109.465 no . . .
C38 C39 H39B 109.473 no . . .
C38 C39 H39C 109.470 no . . .
H39A C39 H39B 109.470 no . . .
H39A C39 H39C 109.475 no . . .
H39B C39 H39C 109.474 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 C17 1.752(4) yes . .
S1 C20 1.734(5) yes . .
S2 C30 1.750(5) yes . .
S2 C33 1.734(5) yes . .
N1 C29 1.143(7) yes . .
N2 C28 1.156(8) yes . .
N3 C42 1.144(8) yes . .
N4 C41 1.145(8) yes . .
C1 C2 1.481(6) yes . .
C1 C16 1.443(6) yes . .
C1 C17 1.378(7) yes . .
C2 C3 1.386(6) yes . .
C2 C7 1.430(7) yes . .
C3 C4 1.380(7) yes . .
C4 C5 1.379(7) yes . .
C5 C6 1.401(7) yes . .
C6 C7 1.383(7) yes . .
C7 C8 1.466(6) yes . .
C8 C9 1.455(6) yes . .
C8 C16 1.380(7) yes . .
C9 C10 1.475(7) yes . .
C9 C30 1.380(7) yes . .
C10 C11 1.381(7) yes . .
C10 C15 1.421(7) yes . .
C11 C12 1.386(7) yes . .
C12 C13 1.382(7) yes . .
C13 C14 1.383(7) yes . .
C14 C15 1.383(7) yes . .
C15 C16 1.477(7) yes . .
C17 C18 1.423(6) yes . .
C18 C19 1.353(7) yes . .
C19 C20 1.454(6) yes . .
C19 C21 1.506(7) yes . .
C20 C27 1.380(7) yes . .
C21 C22 1.529(8) yes . .
C22 C23 1.542(11) yes . .
C23 C24 1.387(11) yes . .
C24 C25 1.531(13) yes . .
C25 C26 1.490(12) yes . .
C27 C28 1.427(8) yes . .
C27 C29 1.424(7) yes . .
C30 C31 1.427(7) yes . .
C31 C32 1.359(7) yes . .
C32 C33 1.441(7) yes . .
C32 C34 1.502(7) yes . .
C33 C40 1.383(7) yes . .
C34 C35 1.534(7) yes . .
C35 C36 1.511(8) yes . .
C36 C37 1.507(10) yes . .
C37 C38 1.387(14) yes . .
C38 C39 1.561(11) yes . .
C40 C41 1.435(8) yes . .
C40 C42 1.425(8) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C18 H18 0.950 no . .
C21 H21A 0.990 no . .
C21 H21B 0.990 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C24 H24A 0.990 no . .
C24 H24B 0.990 no . .
C25 H25A 0.990 no . .
C25 H25B 0.990 no . .
C26 H26A 0.980 no . .
C26 H26B 0.980 no . .
C26 H26C 0.980 no . .
C31 H31 0.950 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C35 H35A 0.990 no . .
C35 H35B 0.990 no . .
C36 H36A 0.990 no . .
C36 H36B 0.990 no . .
C37 H37A 0.990 no . .
C37 H37B 0.990 no . .
C38 H38A 0.990 no . .
C38 H38B 0.990 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 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
S1 C2 3.280(5) no . .
S1 C3 3.202(5) no . .
S1 C29 2.982(6) no . .
S2 C10 3.269(5) no . .
S2 C11 3.179(5) no . .
S2 C42 2.959(6) no . .
N1 C20 3.496(7) no . .
N1 C28 3.398(7) no . .
N2 C20 3.575(7) no . .
N2 C21 3.467(8) no . .
N2 C29 3.400(8) no . .
N3 C33 3.490(7) no . .
N3 C41 3.419(8) no . .
N4 C33 3.579(7) no . .
N4 C34 3.492(7) no . .
N4 C35 3.570(7) no . .
N4 C42 3.389(8) no . .
C1 C14 3.548(7) no . .
C2 C5 2.774(7) no . .
C3 C6 2.807(7) no . .
C3 C17 3.241(6) no . .
C4 C7 2.778(7) no . .
C6 C9 3.558(6) no . .
C6 C31 3.362(6) no . .
C7 C30 3.449(6) no . .
C7 C31 3.486(7) no . .
C8 C31 3.130(7) no . .
C10 C13 2.767(7) no . .
C11 C14 2.793(7) no . .
C11 C30 3.230(7) no . .
C12 C15 2.774(7) no . .
C14 C18 3.356(7) no . .
C15 C17 3.440(6) no . .
C15 C18 3.474(7) no . .
C16 C18 3.123(7) no . .
C18 C22 3.415(7) no . .
C18 C23 3.403(8) no . .
C19 C23 3.098(9) no . .
C19 C28 3.111(7) no . .
C20 C22 3.388(7) no . .
C21 C27 3.199(7) no . .
C21 C28 3.053(7) no . .
C22 C28 3.397(9) no . .
C31 C35 3.460(7) no . .
C31 C36 3.521(8) no . .
C32 C36 3.158(7) no . .
C32 C41 3.118(7) no . .
C33 C35 3.438(7) no . .
C34 C40 3.200(7) no . .
C34 C41 3.060(7) no . .
C35 C38 3.101(10) no . .
C35 C41 3.379(7) no . .
S1 N3 3.391(5) no . 1_565
S1 C5 3.592(6) no . 2_676
S2 N1 3.562(5) no . 1_545
S2 C11 3.564(5) no . 2_666
N1 S2 3.562(5) no . 1_565
N1 N3 3.546(8) no . 1_565
N1 C11 3.445(7) no . 1_565
N3 S1 3.391(5) no . 1_545
N3 N1 3.546(8) no . 1_545
N3 C3 3.431(7) no . 1_545
N3 C15 3.448(7) no . 2_666
N3 C16 3.568(7) no . 2_666
N3 C18 3.552(7) no . 2_566
N4 C25 3.484(10) no . 2_666
N4 C26 3.581(10) no . 2_666
C1 C3 3.516(7) no . 2_676
C3 N3 3.431(7) no . 1_565
C3 C1 3.516(7) no . 2_676
C3 C17 3.539(7) no . 2_676
C3 C19 3.563(7) no . 2_576
C3 C20 3.520(7) no . 2_576
C4 C17 3.447(7) no . 2_676
C4 C19 3.319(7) no . 2_576
C4 C20 3.556(7) no . 2_576
C4 C21 3.533(8) no . 2_576
C5 S1 3.592(6) no . 2_676
C5 C20 3.512(7) no . 2_676
C5 C28 3.434(8) no . 2_576
C6 C27 3.489(8) no . 2_576
C6 C28 3.393(8) no . 2_576
C7 C27 3.588(8) no . 2_576
C11 S2 3.564(5) no . 2_666
C11 N1 3.445(7) no . 1_545
C12 C32 3.497(7) no . 2_566
C12 C33 3.598(7) no . 2_666
C12 C34 3.509(7) no . 2_566
C14 C40 3.566(7) no . 2_566
C14 C41 3.450(7) no . 2_566
C15 N3 3.448(7) no . 2_666
C15 C40 3.535(7) no . 2_566
C16 N3 3.568(7) no . 2_666
C17 C3 3.539(7) no . 2_676
C17 C4 3.447(7) no . 2_676
C18 N3 3.552(7) no . 2_566
C19 C3 3.563(7) no . 2_576
C19 C4 3.319(7) no . 2_576
C20 C3 3.520(7) no . 2_576
C20 C4 3.556(7) no . 2_576
C20 C5 3.512(7) no . 2_676
C21 C4 3.533(8) no . 2_576
C25 N4 3.484(10) no . 2_666
C26 N4 3.581(10) no . 2_666
C26 C37 3.555(12) no . 1_554
C27 C6 3.489(8) no . 2_576
C27 C7 3.588(8) no . 2_576
C28 C5 3.434(8) no . 2_576
C28 C6 3.393(8) no . 2_576
C32 C12 3.497(7) no . 2_566
C33 C12 3.598(7) no . 2_666
C34 C12 3.509(7) no . 2_566
C37 C26 3.555(12) no . 1_556
C40 C14 3.566(7) no . 2_566
C40 C15 3.535(7) no . 2_566
C41 C14 3.450(7) no . 2_566
S1 H3 2.5420 no . .
S1 H18 3.4959 no . .
S2 H11 2.5119 no . .
S2 H31 3.5006 no . .
N2 H21A 2.7306 no . .
N2 H22A 3.1722 no . .
N4 H34A 2.8069 no . .
N4 H35A 3.5870 no . .
N4 H35B 3.0710 no . .
C1 H3 2.8611 no . .
C1 H14 3.4325 no . .
C1 H18 2.7732 no . .
C2 H4 3.2434 no . .
C2 H6 3.2940 no . .
C3 H5 3.2563 no . .
C4 H6 3.2702 no . .
C5 H3 3.2604 no . .
C6 H4 3.2671 no . .
C6 H31 2.6225 no . .
C7 H3 3.3022 no . .
C7 H5 3.2594 no . .
C7 H31 2.9112 no . .
C8 H6 2.8871 no . .
C8 H31 2.9261 no . .
C9 H6 3.4462 no . .
C9 H11 2.8439 no . .
C9 H31 2.7835 no . .
C10 H12 3.2471 no . .
C10 H14 3.2839 no . .
C11 H13 3.2571 no . .
C12 H14 3.2600 no . .
C13 H11 3.2605 no . .
C14 H12 3.2572 no . .
C14 H18 2.6319 no . .
C14 H23A 3.5314 no . .
C14 H23B 3.5569 no . .
C15 H11 3.2877 no . .
C15 H13 3.2475 no . .
C15 H18 2.8991 no . .
C16 H14 2.8938 no . .
C16 H18 2.9186 no . .
C17 H3 3.0676 no . .
C17 H14 3.3384 no . .
C18 H14 2.7133 no . .
C18 H21A 3.2418 no . .
C18 H21B 2.6325 no . .
C18 H23A 2.8675 no . .
C18 H23B 3.3898 no . .
C19 H22A 2.6947 no . .
C19 H22B 3.3672 no . .
C19 H23A 2.7948 no . .
C19 H23B 3.3035 no . .
C20 H18 3.2063 no . .
C20 H21A 2.7799 no . .
C20 H21B 3.3864 no . .
C20 H22A 3.1188 no . .
C21 H18 2.7245 no . .
C21 H23A 2.7578 no . .
C21 H23B 2.6461 no . .
C22 H18 3.5494 no . .
C22 H24A 2.6702 no . .
C22 H24B 2.6975 no . .
C23 H14 3.1334 no . .
C23 H18 3.2701 no . .
C23 H21A 3.3819 no . .
C23 H21B 2.6873 no . .
C23 H25A 2.6222 no . .
C23 H25B 2.7553 no . .
C24 H22A 2.7813 no . .
C24 H22B 2.6850 no . .
C24 H26A 2.7096 no . .
C24 H26B 3.3083 no . .
C24 H26C 2.5724 no . .
C25 H23A 2.5995 no . .
C25 H23B 2.6279 no . .
C26 H24A 2.5574 no . .
C26 H24B 2.7084 no . .
C27 H21A 2.9801 no . .
C27 H22A 3.1945 no . .
C28 H21A 2.5031 no . .
C28 H22A 2.8668 no . .
C30 H6 3.3455 no . .
C30 H11 3.0493 no . .
C31 H6 2.7132 no . .
C31 H34A 3.2310 no . .
C31 H34B 2.6179 no . .
C31 H36A 3.0690 no . .
C31 H36B 3.4496 no . .
C32 H35A 3.3782 no . .
C32 H35B 2.7082 no . .
C32 H36A 2.9185 no . .
C32 H36B 3.3217 no . .
C33 H31 3.2043 no . .
C33 H34A 2.7481 no . .
C33 H34B 3.3593 no . .
C33 H35B 3.1812 no . .
C34 H31 2.7288 no . .
C34 H36A 2.8041 no . .
C34 H36B 2.6295 no . .
C35 H31 3.5861 no . .
C35 H38A 3.3583 no . .
C35 H38B 2.7949 no . .
C35 H37A 3.3683 no . .
C35 H37B 2.7439 no . .
C36 H6 3.3902 no . .
C36 H31 3.3756 no . .
C36 H34A 3.3677 no . .
C36 H34B 2.6828 no . .
C36 H38A 2.6610 no . .
C36 H38B 2.7013 no . .
C37 H35A 2.6653 no . .
C37 H35B 2.8322 no . .
C37 H39A 2.7704 no . .
C37 H39B 3.2800 no . .
C37 H39C 2.6314 no . .
C38 H35A 3.2305 no . .
C38 H35B 2.9275 no . .
C38 H36A 2.7159 no . .
C38 H36B 3.2859 no . .
C39 H37A 2.5980 no . .
C39 H37B 2.6421 no . .
C40 H34A 2.9634 no . .
C40 H35B 3.2711 no . .
C41 H34A 2.5287 no . .
C41 H35B 2.8407 no . .
H3 H4 2.3267 no . .
H4 H5 2.3162 no . .
H5 H6 2.3527 no . .
H6 H31 2.0303 no . .
H6 H36A 2.8819 no . .
H6 H36B 2.9519 no . .
H11 H12 2.3363 no . .
H12 H13 2.3231 no . .
H13 H14 2.3305 no . .
H13 H23B 3.5418 no . .
H13 H25A 3.4504 no . .
H13 H25B 3.0361 no . .
H14 H18 2.0602 no . .
H14 H23A 2.5948 no . .
H14 H23B 2.7464 no . .
H14 H25A 3.2237 no . .
H18 H21A 3.5429 no . .
H18 H21B 2.4976 no . .
H18 H23A 2.8374 no . .
H18 H23B 2.9948 no . .
H21A H22A 2.4113 no . .
H21A H22B 2.3234 no . .
H21A H23B 3.5290 no . .
H21B H22A 2.8710 no . .
H21B H22B 2.4076 no . .
H21B H23A 3.0104 no . .
H21B H23B 2.4156 no . .
H22A H23A 2.3453 no . .
H22A H23B 2.8698 no . .
H22A H24A 2.5857 no . .
H22A H24B 3.1018 no . .
H22B H23A 2.8713 no . .
H22B H23B 2.4326 no . .
H22B H24A 2.9021 no . .
H22B H24B 2.5095 no . .
H23A H24A 2.2538 no . .
H23A H24B 2.7518 no . .
H23A H25A 2.3831 no . .
H23A H25B 3.0234 no . .
H23B H24A 2.7520 no . .
H23B H24B 2.2303 no . .
H23B H25A 2.8528 no . .
H23B H25B 2.5599 no . .
H24A H25A 2.4467 no . .
H24A H25B 2.8692 no . .
H24A H26A 2.8974 no . .
H24A H26B 3.4407 no . .
H24A H26C 2.2819 no . .
H24B H25A 2.8713 no . .
H24B H25B 2.3328 no . .
H24B H26A 2.5906 no . .
H24B H26C 2.9225 no . .
H25A H26A 2.8385 no . .
H25A H26B 2.2951 no . .
H25A H26C 2.3992 no . .
H25B H26A 2.2995 no . .
H25B H26B 2.3939 no . .
H25B H26C 2.8391 no . .
H31 H34A 3.5388 no . .
H31 H34B 2.4898 no . .
H31 H36A 3.0199 no . .
H31 H36B 3.0528 no . .
H34A H35A 2.3044 no . .
H34A H35B 2.4191 no . .
H34A H36B 3.5039 no . .
H34B H35A 2.4155 no . .
H34B H35B 2.8681 no . .
H34B H36A 3.0594 no . .
H34B H36B 2.3944 no . .
H35A H36A 2.8442 no . .
H35A H36B 2.4328 no . .
H35A H38B 2.7946 no . .
H35A H37A 3.5599 no . .
H35A H37B 2.4968 no . .
H35B H36A 2.2935 no . .
H35B H36B 2.8431 no . .
H35B H38A 3.0319 no . .
H35B H38B 2.4413 no . .
H35B H37B 3.1699 no . .
H36A H38A 2.5172 no . .
H36A H38B 3.0404 no . .
H36A H37A 2.3322 no . .
H36A H37B 2.8364 no . .
H36B H38A 3.5262 no . .
H36B H38B 3.5744 no . .
H36B H37A 2.2922 no . .
H36B H37B 2.3254 no . .
H38A H39A 2.3473 no . .
H38A H39B 2.4472 no . .
H38A H39C 2.8834 no . .
H38A H37A 2.2588 no . .
H38A H37B 2.7506 no . .
H38B H39A 2.8805 no . .
H38B H39B 2.3330 no . .
H38B H39C 2.4643 no . .
H38B H37A 2.7502 no . .
H38B H37B 2.2228 no . .
H39A H37A 2.5350 no . .
H39A H37B 3.0822 no . .
H39B H37A 3.5098 no . .
H39B H37B 3.4634 no . .
H39C H37A 2.7935 no . .
H39C H37B 2.4274 no . .
S2 H11 3.3794 no . 2_666
N1 H6 3.4265 no . 2_676
N1 H11 2.6310 no . 1_565
N1 H12 3.3695 no . 1_565
N1 H31 3.2810 no . 2_576
N1 H36A 3.5253 no . 2_676
N2 H5 3.4206 no . 2_576
N2 H6 3.5075 no . 2_576
N2 H24B 3.0557 no . 2_575
N2 H26A 3.0792 no . 2_575
N2 H31 3.5110 no . 2_576
N2 H34B 3.2072 no . 2_576
N2 H36B 3.0667 no . 2_576
N2 H38A 3.2939 no . 2_676
N2 H39A 2.7946 no . 2_676
N2 H37A 3.0853 no . 2_676
N3 H3 2.5792 no . 1_545
N3 H4 3.4861 no . 1_545
N3 H18 3.2502 no . 2_566
N4 H14 3.5490 no . 2_566
N4 H18 3.2744 no . 2_566
N4 H21B 2.9189 no . 2_566
N4 H23B 3.1419 no . 2_566
N4 H25A 2.9351 no . 2_666
N4 H25B 3.4864 no . 2_666
N4 H26B 2.8544 no . 2_666
N4 H39C 2.8952 no . 2_667
N4 H37B 3.2910 no . 2_667
C1 H3 3.3052 no . 2_676
C2 H3 3.5021 no . 2_676
C4 H21A 3.1092 no . 2_576
C4 H21B 3.5628 no . 2_576
C4 H23A 3.1302 no . 2_676
C5 H21A 3.0583 no . 2_576
C5 H22A 3.5914 no . 2_676
C5 H23A 3.1910 no . 2_676
C12 H34A 3.0166 no . 2_566
C12 H34B 3.4619 no . 2_566
C12 H35B 3.2541 no . 2_666
C12 H36A 3.5904 no . 2_666
C12 H38A 3.3248 no . 2_666
C13 H34A 2.9739 no . 2_566
C13 H35B 3.4310 no . 2_666
C17 H3 3.5983 no . 2_576
C17 H4 3.5421 no . 2_676
C18 H3 3.5578 no . 2_576
C19 H4 3.2908 no . 2_576
C20 H5 3.5119 no . 2_676
C21 H4 3.2629 no . 2_576
C21 H25A 3.3486 no . 1_455
C21 H26B 3.5749 no . 1_455
C21 H26C 3.1762 no . 1_455
C22 H5 3.4652 no . 2_676
C22 H22B 3.2486 no . 2_575
C22 H24B 3.4907 no . 2_575
C22 H26C 3.2809 no . 1_455
C23 H4 3.5258 no . 2_676
C23 H5 3.3060 no . 2_676
C24 H5 3.5745 no . 2_676
C24 H22B 3.4329 no . 2_575
C24 H26C 3.0765 no . 2_675
C24 H39A 3.5921 no . 1_454
C25 H21B 3.2546 no . 1_655
C25 H39A 3.2856 no . 1_454
C26 H21B 3.1184 no . 1_655
C26 H22B 3.2950 no . 1_655
C26 H24A 3.0576 no . 2_675
C26 H36B 3.5082 no . 1_554
C26 H37A 3.1552 no . 1_554
C26 H37B 3.0857 no . 1_554
C27 H31 3.5686 no . 2_576
C28 H5 3.4951 no . 2_576
C28 H6 3.4333 no . 2_576
C28 H31 3.3411 no . 2_576
C28 H37A 3.3283 no . 2_676
C29 H6 3.2915 no . 2_676
C29 H31 3.1683 no . 2_576
C29 H36A 3.5799 no . 2_676
C32 H12 3.5506 no . 2_566
C34 H12 3.3280 no . 2_566
C34 H38A 3.0960 no . 1_455
C35 H12 3.4425 no . 2_666
C36 H12 3.3606 no . 2_666
C36 H26A 3.4678 no . 1_556
C37 H26A 3.2827 no . 1_556
C37 H26B 2.9258 no . 1_556
C38 H12 3.2444 no . 2_666
C38 H34B 3.1862 no . 1_655
C38 H39B 2.9832 no . 2_767
C39 H13 3.5678 no . 1_656
C39 H25B 3.0916 no . 1_656
C39 H34B 3.3916 no . 1_655
C39 H38B 3.2055 no . 2_767
C39 H39B 2.9693 no . 2_767
C40 H18 3.4325 no . 2_566
C41 H14 3.4840 no . 2_566
C41 H18 3.1385 no . 2_566
C41 H21B 3.5028 no . 2_566
C41 H25A 3.5160 no . 2_666
C42 H3 3.5603 no . 1_545
C42 H18 3.0854 no . 2_566
H3 N3 2.5792 no . 1_565
H3 C1 3.3052 no . 2_676
H3 C2 3.5021 no . 2_676
H3 C17 3.5983 no . 2_576
H3 C18 3.5578 no . 2_576
H3 C42 3.5603 no . 1_565
H4 N3 3.4861 no . 1_565
H4 C17 3.5421 no . 2_676
H4 C19 3.2908 no . 2_576
H4 C21 3.2629 no . 2_576
H4 C23 3.5258 no . 2_676
H4 H14 3.1545 no . 2_676
H4 H21A 2.9499 no . 2_576
H4 H21B 3.0410 no . 2_576
H4 H23A 2.5718 no . 2_676
H4 H25A 2.9519 no . 2_676
H5 N2 3.4206 no . 2_576
H5 C20 3.5119 no . 2_676
H5 C22 3.4652 no . 2_676
H5 C23 3.3060 no . 2_676
H5 C24 3.5745 no . 2_676
H5 C28 3.4951 no . 2_576
H5 H21A 2.8905 no . 2_576
H5 H22A 2.8162 no . 2_676
H5 H23A 2.6837 no . 2_676
H5 H24A 2.9999 no . 2_676
H5 H26A 3.4501 no . 1_556
H6 N1 3.4265 no . 2_676
H6 N2 3.5075 no . 2_576
H6 C28 3.4333 no . 2_576
H6 C29 3.2915 no . 2_676
H11 S2 3.3794 no . 2_666
H11 N1 2.6310 no . 1_545
H12 N1 3.3695 no . 1_545
H12 C32 3.5506 no . 2_566
H12 C34 3.3280 no . 2_566
H12 C35 3.4425 no . 2_666
H12 C36 3.3606 no . 2_666
H12 C38 3.2444 no . 2_666
H12 H34A 2.9588 no . 2_566
H12 H34B 3.0228 no . 2_566
H12 H35B 2.7463 no . 2_666
H12 H36A 2.7218 no . 2_666
H12 H38A 2.4960 no . 2_666
H12 H38B 3.2078 no . 2_666
H13 C39 3.5678 no . 1_454
H13 H34A 2.9154 no . 2_566
H13 H35B 3.0644 no . 2_666
H13 H38A 3.4544 no . 2_666
H13 H38B 3.2106 no . 2_666
H13 H39B 3.3654 no . 1_454
H13 H39C 3.0321 no . 1_454
H14 N4 3.5490 no . 2_566
H14 C41 3.4840 no . 2_566
H14 H4 3.1545 no . 2_676
H18 N3 3.2502 no . 2_566
H18 N4 3.2744 no . 2_566
H18 C40 3.4325 no . 2_566
H18 C41 3.1385 no . 2_566
H18 C42 3.0854 no . 2_566
H21A C4 3.1092 no . 2_576
H21A C5 3.0583 no . 2_576
H21A H4 2.9499 no . 2_576
H21A H5 2.8905 no . 2_576
H21A H24A 3.4306 no . 1_455
H21A H24B 3.4712 no . 2_575
H21A H25A 3.2348 no . 1_455
H21A H26C 2.9603 no . 1_455
H21B N4 2.9189 no . 2_566
H21B C4 3.5628 no . 2_576
H21B C25 3.2546 no . 1_455
H21B C26 3.1184 no . 1_455
H21B C41 3.5028 no . 2_566
H21B H4 3.0410 no . 2_576
H21B H25A 2.5752 no . 1_455
H21B H26B 2.8739 no . 1_455
H21B H26C 2.8291 no . 1_455
H22A C5 3.5914 no . 2_676
H22A H5 2.8162 no . 2_676
H22A H22B 3.3742 no . 2_575
H22A H24B 3.5009 no . 2_575
H22A H26A 3.5392 no . 2_675
H22A H26C 3.3655 no . 2_675
H22A H37A 3.5252 no . 2_676
H22B C22 3.2486 no . 2_575
H22B C24 3.4329 no . 2_575
H22B C26 3.2950 no . 1_455
H22B H22A 3.3742 no . 2_575
H22B H22B 2.4144 no . 2_575
H22B H24A 3.3866 no . 2_575
H22B H24B 2.7312 no . 2_575
H22B H26B 3.1401 no . 1_455
H22B H26C 2.5828 no . 1_455
H22B H26C 3.5615 no . 2_675
H23A C4 3.1302 no . 2_676
H23A C5 3.1910 no . 2_676
H23A H4 2.5718 no . 2_676
H23A H5 2.6837 no . 2_676
H23B N4 3.1419 no . 2_566
H23B H26B 3.3088 no . 1_455
H23B H39A 3.3848 no . 1_454
H23B H39C 3.2625 no . 1_454
H24A C26 3.0576 no . 2_675
H24A H5 2.9999 no . 2_676
H24A H21A 3.4306 no . 1_655
H24A H22B 3.3866 no . 2_575
H24A H24A 3.1344 no . 2_675
H24A H26A 2.9363 no . 2_675
H24A H26C 2.3357 no . 2_675
H24B N2 3.0557 no . 2_575
H24B C22 3.4907 no . 2_575
H24B H21A 3.4712 no . 2_575
H24B H22A 3.5009 no . 2_575
H24B H22B 2.7312 no . 2_575
H24B H26C 2.9422 no . 2_675
H24B H39A 3.1214 no . 1_454
H25A N4 2.9351 no . 2_666
H25A C21 3.3486 no . 1_655
H25A C41 3.5160 no . 2_666
H25A H4 2.9519 no . 2_676
H25A H21A 3.2348 no . 1_655
H25A H21B 2.5752 no . 1_655
H25B N4 3.4864 no . 2_666
H25B C39 3.0916 no . 1_454
H25B H39A 2.4460 no . 1_454
H25B H39B 3.2368 no . 1_454
H25B H39C 3.1327 no . 1_454
H25B H37B 3.4343 no . 1_554
H26A N2 3.0792 no . 2_575
H26A C36 3.4678 no . 1_554
H26A C37 3.2827 no . 1_554
H26A H5 3.4501 no . 1_554
H26A H22A 3.5392 no . 2_675
H26A H24A 2.9363 no . 2_675
H26A H36B 2.7582 no . 1_554
H26A H39A 3.4995 no . 1_454
H26A H37A 2.8994 no . 1_554
H26A H37B 2.9892 no . 1_554
H26B N4 2.8544 no . 2_666
H26B C21 3.5749 no . 1_655
H26B C37 2.9258 no . 1_554
H26B H21B 2.8739 no . 1_655
H26B H22B 3.1401 no . 1_655
H26B H23B 3.3088 no . 1_655
H26B H36B 3.4268 no . 1_554
H26B H39C 3.4825 no . 1_554
H26B H37A 2.5540 no . 1_554
H26B H37B 2.4036 no . 1_554
H26C C21 3.1762 no . 1_655
H26C C22 3.2809 no . 1_655
H26C C24 3.0765 no . 2_675
H26C H21A 2.9603 no . 1_655
H26C H21B 2.8291 no . 1_655
H26C H22A 3.3655 no . 2_675
H26C H22B 2.5828 no . 1_655
H26C H22B 3.5615 no . 2_675
H26C H24A 2.3357 no . 2_675
H26C H24B 2.9422 no . 2_675
H26C H26C 3.3912 no . 2_675
H31 N1 3.2810 no . 2_576
H31 N2 3.5110 no . 2_576
H31 C27 3.5686 no . 2_576
H31 C28 3.3411 no . 2_576
H31 C29 3.1683 no . 2_576
H34A C12 3.0166 no . 2_566
H34A C13 2.9739 no . 2_566
H34A H12 2.9588 no . 2_566
H34A H13 2.9154 no . 2_566
H34A H38A 2.9731 no . 1_455
H34A H39B 3.5076 no . 1_455
H34A H39C 3.0442 no . 2_667
H34B N2 3.2072 no . 2_576
H34B C12 3.4619 no . 2_566
H34B C38 3.1862 no . 1_455
H34B C39 3.3916 no . 1_455
H34B H12 3.0228 no . 2_566
H34B H38A 2.3436 no . 1_455
H34B H39A 3.2122 no . 1_455
H34B H39B 3.2156 no . 1_455
H35A H35A 3.3738 no . 2_667
H35A H38B 3.0310 no . 2_667
H35A H39A 3.5743 no . 1_455
H35A H39B 2.8924 no . 1_455
H35A H39C 3.3778 no . 2_667
H35A H37B 3.3346 no . 2_667
H35B C12 3.2541 no . 2_666
H35B C13 3.4310 no . 2_666
H35B H12 2.7463 no . 2_666
H35B H13 3.0644 no . 2_666
H36A N1 3.5253 no . 2_676
H36A C12 3.5904 no . 2_666
H36A C29 3.5799 no . 2_676
H36A H12 2.7218 no . 2_666
H36B N2 3.0667 no . 2_576
H36B C26 3.5082 no . 1_556
H36B H26A 2.7582 no . 1_556
H36B H26B 3.4268 no . 1_556
H36B H39A 3.5292 no . 1_455
H38A N2 3.2939 no . 2_676
H38A C12 3.3248 no . 2_666
H38A C34 3.0960 no . 1_655
H38A H12 2.4960 no . 2_666
H38A H13 3.4544 no . 2_666
H38A H34A 2.9731 no . 1_655
H38A H34B 2.3436 no . 1_655
H38A H39B 3.3779 no . 2_767
H38B C39 3.2055 no . 2_767
H38B H12 3.2078 no . 2_666
H38B H13 3.2106 no . 2_666
H38B H35A 3.0310 no . 2_667
H38B H39B 2.2859 no . 2_767
H38B H39C 3.3933 no . 2_767
H39A N2 2.7946 no . 2_676
H39A C24 3.5921 no . 1_656
H39A C25 3.2856 no . 1_656
H39A H23B 3.3848 no . 1_656
H39A H24B 3.1214 no . 1_656
H39A H25B 2.4460 no . 1_656
H39A H26A 3.4995 no . 1_656
H39A H34B 3.2122 no . 1_655
H39A H35A 3.5743 no . 1_655
H39A H36B 3.5292 no . 1_655
H39B C38 2.9832 no . 2_767
H39B C39 2.9693 no . 2_767
H39B H13 3.3654 no . 1_656
H39B H25B 3.2368 no . 1_656
H39B H34A 3.5076 no . 1_655
H39B H34B 3.2156 no . 1_655
H39B H35A 2.8924 no . 1_655
H39B H38A 3.3779 no . 2_767
H39B H38B 2.2859 no . 2_767
H39B H39B 2.3989 no . 2_767
H39B H39C 3.1800 no . 2_767
H39C N4 2.8952 no . 2_667
H39C H13 3.0321 no . 1_656
H39C H23B 3.2625 no . 1_656
H39C H25B 3.1327 no . 1_656
H39C H26B 3.4825 no . 1_556
H39C H34A 3.0442 no . 2_667
H39C H35A 3.3778 no . 2_667
H39C H38B 3.3933 no . 2_767
H39C H39B 3.1800 no . 2_767
H37A N2 3.0853 no . 2_676
H37A C26 3.1552 no . 1_556
H37A C28 3.3283 no . 2_676
H37A H22A 3.5252 no . 2_676
H37A H26A 2.8994 no . 1_556
H37A H26B 2.5540 no . 1_556
H37B N4 3.2910 no . 2_667
H37B C26 3.0857 no . 1_556
H37B H25B 3.4343 no . 1_556
H37B H26A 2.9892 no . 1_556
H37B H26B 2.4036 no . 1_556
H37B H35A 3.3346 no . 2_667
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
C17 S1 C20 C19 3.5(3) no . . . .
C17 S1 C20 C27 -177.3(4) no . . . .
C20 S1 C17 C1 177.2(4) no . . . .
C20 S1 C17 C18 -3.2(3) no . . . .
C30 S2 C33 C32 2.7(3) no . . . .
C30 S2 C33 C40 -177.5(3) no . . . .
C33 S2 C30 C9 -178.9(4) no . . . .
C33 S2 C30 C31 -3.3(3) no . . . .
C2 C1 C16 C8 8.0(5) no . . . .
C2 C1 C16 C15 -164.0(5) no . . . .
C16 C1 C2 C3 173.5(4) no . . . .
C16 C1 C2 C7 -4.9(5) no . . . .
C2 C1 C17 S1 13.3(7) no . . . .
C2 C1 C17 C18 -166.3(4) no . . . .
C17 C1 C2 C3 -12.2(8) no . . . .
C17 C1 C2 C7 169.4(4) no . . . .
C16 C1 C17 S1 -173.6(4) no . . . .
C16 C1 C17 C18 6.8(8) no . . . .
C17 C1 C16 C8 -166.3(4) no . . . .
C17 C1 C16 C15 21.6(9) no . . . .
C1 C2 C3 C4 -176.1(4) no . . . .
C1 C2 C7 C6 174.1(4) no . . . .
C1 C2 C7 C8 0.3(5) no . . . .
C3 C2 C7 C6 -4.5(7) no . . . .
C3 C2 C7 C8 -178.3(4) no . . . .
C7 C2 C3 C4 2.1(7) no . . . .
C2 C3 C4 C5 1.2(7) no . . . .
C3 C4 C5 C6 -2.2(7) no . . . .
C4 C5 C6 C7 -0.3(7) no . . . .
C5 C6 C7 C2 3.5(7) no . . . .
C5 C6 C7 C8 175.2(5) no . . . .
C2 C7 C8 C9 178.0(5) no . . . .
C2 C7 C8 C16 4.7(5) no . . . .
C6 C7 C8 C9 5.5(11) no . . . .
C6 C7 C8 C16 -167.8(5) no . . . .
C7 C8 C9 C10 -164.8(6) no . . . .
C7 C8 C9 C30 19.9(10) no . . . .
C7 C8 C16 C1 -8.1(5) no . . . .
C7 C8 C16 C15 166.6(4) no . . . .
C9 C8 C16 C1 176.4(4) no . . . .
C9 C8 C16 C15 -9.0(5) no . . . .
C16 C8 C9 C10 8.5(5) no . . . .
C16 C8 C9 C30 -166.8(4) no . . . .
C8 C9 C10 C11 173.2(4) no . . . .
C8 C9 C10 C15 -4.8(5) no . . . .
C8 C9 C30 S2 -176.4(4) no . . . .
C8 C9 C30 C31 8.8(8) no . . . .
C10 C9 C30 S2 9.3(7) no . . . .
C10 C9 C30 C31 -165.5(4) no . . . .
C30 C9 C10 C11 -11.5(8) no . . . .
C30 C9 C10 C15 170.5(4) no . . . .
C9 C10 C11 C12 -174.6(4) no . . . .
C9 C10 C15 C14 172.6(4) no . . . .
C9 C10 C15 C16 -0.4(5) no . . . .
C11 C10 C15 C14 -5.6(7) no . . . .
C11 C10 C15 C16 -178.6(4) no . . . .
C15 C10 C11 C12 3.3(7) no . . . .
C10 C11 C12 C13 0.7(7) no . . . .
C11 C12 C13 C14 -2.3(7) no . . . .
C12 C13 C14 C15 -0.1(7) no . . . .
C13 C14 C15 C10 4.0(7) no . . . .
C13 C14 C15 C16 174.7(4) no . . . .
C10 C15 C16 C1 177.9(5) no . . . .
C10 C15 C16 C8 5.8(5) no . . . .
C14 C15 C16 C1 6.3(10) no . . . .
C14 C15 C16 C8 -165.8(5) no . . . .
S1 C17 C18 C19 2.1(5) no . . . .
C1 C17 C18 C19 -178.3(4) no . . . .
C17 C18 C19 C20 0.5(6) no . . . .
C17 C18 C19 C21 175.9(4) no . . . .
C18 C19 C20 S1 -2.9(6) no . . . .
C18 C19 C20 C27 178.0(4) no . . . .
C18 C19 C21 C22 -94.6(6) no . . . .
C20 C19 C21 C22 80.2(6) no . . . .
C21 C19 C20 S1 -178.3(4) no . . . .
C21 C19 C20 C27 2.6(8) no . . . .
S1 C20 C27 C28 -174.8(4) no . . . .
S1 C20 C27 C29 4.7(7) no . . . .
C19 C20 C27 C28 4.2(9) no . . . .
C19 C20 C27 C29 -176.3(5) no . . . .
C19 C21 C22 C23 66.7(5) no . . . .
C21 C22 C23 C24 172.4(4) no . . . .
C22 C23 C24 C25 178.1(5) no . . . .
C23 C24 C25 C26 -169.8(5) no . . . .
S2 C30 C31 C32 3.3(5) no . . . .
C9 C30 C31 C32 178.7(4) no . . . .
C30 C31 C32 C33 -1.4(6) no . . . .
C30 C31 C32 C34 179.4(4) no . . . .
C31 C32 C33 S2 -1.3(5) no . . . .
C31 C32 C33 C40 178.9(4) no . . . .
C31 C32 C34 C35 -96.9(6) no . . . .
C33 C32 C34 C35 83.9(5) no . . . .
C34 C32 C33 S2 178.0(4) no . . . .
C34 C32 C33 C40 -1.8(8) no . . . .
S2 C33 C40 C41 -180.0(3) no . . . .
S2 C33 C40 C42 0.2(6) no . . . .
C32 C33 C40 C41 -0.2(8) no . . . .
C32 C33 C40 C42 -180.0(4) no . . . .
C32 C34 C35 C36 68.8(6) no . . . .
C34 C35 C36 C37 167.9(4) no . . . .
C35 C36 C37 C38 61.2(9) no . . . .
C36 C37 C38 C39 177.1(6) no . . . .
