#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/81/2228110.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_2228110
loop_
_publ_author_name
'Wang, Guo-Qing'
'Ma, Cong-Hui'
'Li, Wen-Ge'
'Li, Xiao-Feng'
'Ng, Seik Weng'
_publ_section_title
;
 Bis[2-((4,6-dimethylpyrimidin-2-yl){2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethyl}amino)ethyl]
 disulfide
;
_journal_coeditor_code           XU5021
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2517
_journal_paper_doi               10.1107/S1600536810035245
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C32 H44 N10 S4'
_chemical_formula_moiety         'C32 H44 N10 S4'
_chemical_formula_sum            'C32 H44 N10 S4'
_chemical_formula_weight         697.01
_chemical_name_systematic
;
Bis[2-((4,6-dimethylpyrimidin-2-yl){2-[(4,6-dimethylpyrimidin-2-
yl)sulfanyl]ethyl}amino)ethyl] disulfide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.382(4)
_cell_angle_beta                 103.276(4)
_cell_angle_gamma                102.294(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7626(5)
_cell_length_b                   12.7672(6)
_cell_length_c                   13.7444(7)
_cell_measurement_reflns_used    5344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.5
_cell_measurement_theta_min      4.6
_cell_volume                     1840.15(17)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire 3 diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11434
_diffrn_reflns_theta_full        72.63
_diffrn_reflns_theta_max         72.63
_diffrn_reflns_theta_min         4.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.665
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.749
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7060
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1399P)²+1.4306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2519
_reflns_number_gt                5177
_reflns_number_total             7060
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu5021.cif
_cod_data_source_block           I
_cod_database_code               2228110
_cod_database_fobs_code          2228110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.74226(10) 0.71528(10) 0.39171(9) 0.0696(3) Uani d . 1 . .
S S2 0.57455(12) 0.67895(10) 0.41240(10) 0.0812(4) Uani d . 1 . .
S S3 0.96757(10) 0.65326(9) 0.03184(10) 0.0661(3) Uani d . 1 . .
S S4 0.36046(14) 0.95980(10) 0.78051(12) 0.0903(5) Uani d . 1 . .
N N1 0.6607(3) 0.6061(3) 0.1261(3) 0.0538(7) Uani d . 1 . .
N N2 0.5256(3) 0.4838(3) 0.1734(3) 0.0527(7) Uani d . 1 . .
N N3 0.6443(3) 0.4147(3) 0.0636(2) 0.0531(7) Uani d . 1 . .
N N4 0.9874(3) 0.8593(3) 0.1672(3) 0.0582(8) Uani d . 1 . .
N N5 1.0838(3) 0.8487(3) 0.0304(3) 0.0598(8) Uani d . 1 . .
N N6 0.6477(4) 0.9727(4) 0.6648(4) 0.0905(14) Uani d . 1 . .
N N7 0.7688(3) 1.0764(3) 0.5901(3) 0.0745(11) Uani d . 1 . .
N N8 0.6908(4) 1.1703(3) 0.7257(3) 0.0685(10) Uani d . 1 . .
N N9 0.3262(4) 0.7490(3) 0.6468(3) 0.0712(10) Uani d . 1 . .
N N10 0.1976(4) 0.7779(3) 0.7571(3) 0.0731(10) Uani d . 1 . .
C C1 0.7241(4) 0.7789(3) 0.2897(3) 0.0645(11) Uani d D 1 . .
H H1A 0.7028 0.8486 0.3162 0.077 Uiso calc R 1 . .
H H1B 0.8021 0.8000 0.2770 0.077 Uiso calc R 1 . .
C C2 0.6275(4) 0.7027(3) 0.1837(3) 0.0590(9) Uani d D 1 . .
H H2A 0.5514 0.6746 0.1972 0.071 Uiso calc R 1 . .
H H2B 0.6132 0.7485 0.1392 0.071 Uiso calc R 1 . .
C C3 0.6078(3) 0.4974(3) 0.1210(3) 0.0484(8) Uani d . 1 . .
C C4 0.4770(3) 0.3770(3) 0.1680(3) 0.0554(9) Uani d . 1 . .
C C5 0.3843(5) 0.3613(4) 0.2253(4) 0.0772(13) Uani d . 1 . .
H H5A 0.4117 0.4218 0.2932 0.116 Uiso calc R 1 . .
H H5B 0.3743 0.2891 0.2358 0.116 Uiso calc R 1 . .
H H5C 0.3075 0.3628 0.1837 0.116 Uiso calc R 1 . .
C C6 0.5088(4) 0.2862(3) 0.1110(3) 0.0588(9) Uani d . 1 . .
H H6 0.4739 0.2122 0.1075 0.071 Uiso calc R 1 . .
C C7 0.5939(3) 0.3083(3) 0.0593(3) 0.0537(9) Uani d . 1 . .
C C8 0.6332(5) 0.2155(4) -0.0056(4) 0.0706(11) Uani d . 1 . .
H H8A 0.7200 0.2308 0.0227 0.106 Uiso calc R 1 . .
H H8B 0.6130 0.2129 -0.0782 0.106 Uiso calc R 1 . .
H H8C 0.5918 0.1434 -0.0031 0.106 Uiso calc R 1 . .
C C9 0.7418(3) 0.6247(3) 0.0630(3) 0.0537(9) Uani d D 1 . .
H H9A 0.7489 0.6996 0.0571 0.064 Uiso calc R 1 . .
H H9B 0.7049 0.5684 -0.0084 0.064 Uiso calc R 1 . .
C C10 0.8697(3) 0.6174(4) 0.1083(3) 0.0591(9) Uani d D 1 . .
H H10A 0.8643 0.5404 0.1081 0.071 Uiso calc R 1 . .
H H10B 0.9051 0.6693 0.1816 0.071 Uiso calc R 1 . .
C C11 1.0171(3) 0.8040(3) 0.0842(3) 0.0551(9) Uani d . 1 . .
C C12 1.0309(4) 0.9735(4) 0.2019(4) 0.0638(10) Uani d . 1 . .
C C13 0.9967(5) 1.0376(4) 0.2947(5) 0.0839(14) Uani d . 1 . .
H H13A 1.0156 1.0076 0.3511 0.126 Uiso calc R 1 . .
H H13B 0.9106 1.0291 0.2729 0.126 Uiso calc R 1 . .
H H13C 1.0418 1.1172 0.3196 0.126 Uiso calc R 1 . .
C C14 1.1014(4) 1.0279(4) 0.1525(4) 0.0691(11) Uani d . 1 . .
H H14 1.1308 1.1073 0.1768 0.083 Uiso calc R 1 . .
C C15 1.1274(4) 0.9623(4) 0.0662(4) 0.0611(10) Uani d . 1 . .
C C16 1.2025(4) 1.0147(4) 0.0081(4) 0.0761(13) Uani d . 1 . .
H H16A 1.1798 0.9639 -0.0643 0.114 Uiso calc R 1 . .
H H16B 1.2876 1.0277 0.0425 0.114 Uiso calc R 1 . .
H H16C 1.1883 1.0862 0.0088 0.114 Uiso calc R 1 . .
C C17 0.5658(5) 0.8234(6) 0.4963(4) 0.112(2) Uani d D 1 . .
H H17A 0.5790 0.8783 0.4604 0.134 Uiso calc R 1 . .
H H17B 0.4857 0.8149 0.5061 0.134 Uiso calc R 1 . .
C C18 0.6604(5) 0.8636(5) 0.5998(4) 0.0878(15) Uani d D 1 . .
H H18A 0.7409 0.8759 0.5906 0.105 Uiso calc R 1 . .
H H18B 0.6495 0.8076 0.6347 0.105 Uiso calc R 1 . .
C C19 0.7040(5) 1.0778(4) 0.6585(4) 0.0789(14) Uani d . 1 . .
C C20 0.8330(4) 1.1790(4) 0.5960(3) 0.0659(11) Uani d . 1 . .
C C21 0.9099(5) 1.1770(6) 0.5229(5) 0.0984(18) Uani d . 1 . .
H H21A 0.8579 1.1487 0.4503 0.148 Uiso calc R 1 . .
H H21B 0.9600 1.1280 0.5320 0.148 Uiso calc R 1 . .
H H21C 0.9613 1.2530 0.5393 0.148 Uiso calc R 1 . .
C C22 0.8282(4) 1.2782(4) 0.6648(4) 0.0668(11) Uani d . 1 . .
H H22 0.8742 1.3490 0.6685 0.080 Uiso calc R 1 . .
C C23 0.7540(4) 1.2708(3) 0.7285(3) 0.0590(9) Uani d . 1 . .
C C24 0.7415(5) 1.3748(4) 0.8051(4) 0.0796(14) Uani d . 1 . .
H H24A 0.6594 1.3786 0.7827 0.119 Uiso calc R 1 . .
H H24B 0.7977 1.4422 0.8062 0.119 Uiso calc R 1 . .
H H24C 0.7595 1.3701 0.8752 0.119 Uiso calc R 1 . .
C C25 0.5709(5) 0.9658(4) 0.7391(4) 0.0811(14) Uani d D 1 . .
H H25A 0.5534 0.8904 0.7449 0.097 Uiso calc R 1 . .
H H25B 0.6147 1.0219 0.8097 0.097 Uiso calc R 1 . .
C C26 0.4571(4) 0.9884(4) 0.6943(5) 0.0888(16) Uani d D 1 . .
H H26A 0.4172 0.9381 0.6208 0.107 Uiso calc R 1 . .
H H26B 0.4727 1.0671 0.6971 0.107 Uiso calc R 1 . .
C C27 0.2882(4) 0.8113(4) 0.7202(4) 0.0642(10) Uani d . 1 . .
C C28 0.2640(5) 0.6370(4) 0.6049(4) 0.0784(13) Uani d . 1 . .
C C29 0.3050(7) 0.5657(5) 0.5205(5) 0.106(2) Uani d . 1 . .
H H29A 0.3261 0.6081 0.4762 0.159 Uiso calc R 1 . .
H H29B 0.2399 0.4968 0.4776 0.159 Uiso calc R 1 . .
H H29C 0.3751 0.5468 0.5536 0.159 Uiso calc R 1 . .
C C30 0.1711(6) 0.5938(4) 0.6403(5) 0.0937(17) Uani d . 1 . .
H H30 0.1300 0.5159 0.6127 0.112 Uiso calc R 1 . .
C C31 0.1387(5) 0.6670(5) 0.7175(5) 0.0860(15) Uani d . 1 . .
C C32 0.0362(7) 0.6270(6) 0.7581(7) 0.132(3) Uani d . 1 . .
H H32A 0.0588 0.6671 0.8335 0.198 Uiso calc R 1 . .
H H32B 0.0197 0.5464 0.7445 0.198 Uiso calc R 1 . .
H H32C -0.0357 0.6419 0.7225 0.198 Uiso calc R 1 . .
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 S1 S2 . . 104.28(16) ?
C17 S2 S1 . . 104.44(18) ?
C11 S3 C10 . . 102.6(2) ?
C27 S4 C26 . . 102.5(2) ?
C3 N1 C2 . . 121.5(3) ?
C3 N1 C9 . . 119.8(3) ?
C2 N1 C9 . . 118.3(3) ?
C4 N2 C3 . . 116.0(3) ?
C7 N3 C3 . . 116.3(3) ?
C11 N4 C12 . . 115.6(4) ?
C15 N5 C11 . . 116.0(4) ?
C19 N6 C18 . . 121.8(4) ?
C19 N6 C25 . . 121.0(4) ?
C18 N6 C25 . . 117.2(4) ?
C20 N7 C19 . . 115.3(4) ?
C23 N8 C19 . . 116.3(4) ?
C27 N9 C28 . . 115.1(4) ?
C27 N10 C31 . . 115.9(5) ?
C2 C1 S1 . . 114.9(3) ?
C2 C1 H1A . . 108.5 ?
S1 C1 H1A . . 108.5 ?
C2 C1 H1B . . 108.5 ?
S1 C1 H1B . . 108.5 ?
H1A C1 H1B . . 107.5 ?
N1 C2 C1 . . 113.8(3) ?
N1 C2 H2A . . 108.8 ?
C1 C2 H2A . . 108.8 ?
N1 C2 H2B . . 108.8 ?
C1 C2 H2B . . 108.8 ?
H2A C2 H2B . . 107.7 ?
N3 C3 N2 . . 126.5(3) ?
N3 C3 N1 . . 116.0(3) ?
N2 C3 N1 . . 117.5(3) ?
N2 C4 C6 . . 121.8(4) ?
N2 C4 C5 . . 116.2(4) ?
C6 C4 C5 . . 122.0(4) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C4 C6 C7 . . 118.2(4) ?
C4 C6 H6 . . 120.9 ?
C7 C6 H6 . . 120.9 ?
N3 C7 C6 . . 121.3(3) ?
N3 C7 C8 . . 116.5(4) ?
C6 C7 C8 . . 122.2(4) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N1 C9 C10 . . 114.3(3) ?
N1 C9 H9A . . 108.7 ?
C10 C9 H9A . . 108.7 ?
N1 C9 H9B . . 108.7 ?
C10 C9 H9B . . 108.7 ?
H9A C9 H9B . . 107.6 ?
C9 C10 S3 . . 111.4(3) ?
C9 C10 H10A . . 109.4 ?
S3 C10 H10A . . 109.4 ?
C9 C10 H10B . . 109.4 ?
S3 C10 H10B . . 109.4 ?
H10A C10 H10B . . 108.0 ?
N4 C11 N5 . . 127.8(4) ?
N4 C11 S3 . . 120.2(3) ?
N5 C11 S3 . . 111.9(3) ?
N4 C12 C14 . . 121.1(4) ?
N4 C12 C13 . . 116.3(4) ?
C14 C12 C13 . . 122.6(4) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 C15 . . 118.9(4) ?
C12 C14 H14 . . 120.6 ?
C15 C14 H14 . . 120.6 ?
N5 C15 C14 . . 120.6(4) ?
N5 C15 C16 . . 117.3(4) ?
C14 C15 C16 . . 122.1(4) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 S2 . . 108.2(5) ?
C18 C17 H17A . . 110.0 ?
S2 C17 H17A . . 110.0 ?
C18 C17 H17B . . 110.0 ?
S2 C17 H17B . . 110.0 ?
H17A C17 H17B . . 108.4 ?
C17 C18 N6 . . 107.1(5) ?
C17 C18 H18A . . 110.3 ?
N6 C18 H18A . . 110.3 ?
C17 C18 H18B . . 110.3 ?
N6 C18 H18B . . 110.3 ?
H18A C18 H18B . . 108.6 ?
N7 C19 N8 . . 126.8(4) ?
N7 C19 N6 . . 117.4(4) ?
N8 C19 N6 . . 115.7(4) ?
N7 C20 C22 . . 121.7(4) ?
N7 C20 C21 . . 115.1(5) ?
C22 C20 C21 . . 123.2(5) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 C23 . . 118.6(4) ?
C20 C22 H22 . . 120.7 ?
C23 C22 H22 . . 120.7 ?
N8 C23 C22 . . 121.0(4) ?
N8 C23 C24 . . 116.6(4) ?
C22 C23 C24 . . 122.4(4) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C26 C25 N6 . . 107.6(4) ?
C26 C25 H25A . . 110.2 ?
N6 C25 H25A . . 110.2 ?
C26 C25 H25B . . 110.2 ?
N6 C25 H25B . . 110.2 ?
H25A C25 H25B . . 108.5 ?
C25 C26 S4 . . 104.7(4) ?
C25 C26 H26A . . 110.8 ?
S4 C26 H26A . . 110.8 ?
C25 C26 H26B . . 110.8 ?
S4 C26 H26B . . 110.8 ?
H26A C26 H26B . . 108.9 ?
N10 C27 N9 . . 128.7(4) ?
N10 C27 S4 . . 111.4(3) ?
N9 C27 S4 . . 119.9(3) ?
N9 C28 C30 . . 120.5(5) ?
N9 C28 C29 . . 115.7(5) ?
C30 C28 C29 . . 123.8(5) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 C31 . . 119.5(5) ?
C28 C30 H30 . . 120.2 ?
C31 C30 H30 . . 120.2 ?
N10 C31 C30 . . 120.3(5) ?
N10 C31 C32 . . 117.0(6) ?
C30 C31 C32 . . 122.8(5) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 . 1.802(5) ?
S1 S2 . 2.0323(17) ?
S2 C17 . 1.918(7) ?
S3 C11 . 1.764(4) ?
S3 C10 . 1.801(4) ?
S4 C27 . 1.763(4) ?
S4 C26 . 1.874(6) ?
N1 C3 . 1.369(5) ?
N1 C2 . 1.449(5) ?
N1 C9 . 1.456(5) ?
N2 C4 . 1.335(5) ?
N2 C3 . 1.343(5) ?
N3 C7 . 1.339(5) ?
N3 C3 . 1.342(5) ?
N4 C11 . 1.324(5) ?
N4 C12 . 1.339(5) ?
N5 C15 . 1.331(5) ?
N5 C11 . 1.343(5) ?
N6 C19 . 1.399(6) ?
N6 C18 . 1.486(7) ?
N6 C25 . 1.520(7) ?
N7 C20 . 1.336(6) ?
N7 C19 . 1.338(6) ?
N8 C23 . 1.325(5) ?
N8 C19 . 1.342(5) ?
N9 C27 . 1.324(6) ?
N9 C28 . 1.345(6) ?
N10 C27 . 1.324(6) ?
N10 C31 . 1.325(6) ?
C1 C2 . 1.526(5) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C4 C6 . 1.380(6) ?
C4 C5 . 1.498(6) ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
C6 C7 . 1.380(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.497(5) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.524(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C12 C14 . 1.382(6) ?
C12 C13 . 1.499(6) ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 C15 . 1.385(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.497(6) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C18 . 1.464(6) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C20 C22 . 1.371(6) ?
C20 C21 . 1.497(6) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.378(6) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.503(6) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 C26 . 1.464(6) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C28 C30 . 1.369(8) ?
C28 C29 . 1.501(8) ?
C29 H29A . 0.9600 ?
C29 H29B . 0.9600 ?
C29 H29C . 0.9600 ?
C30 C31 . 1.387(8) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.495(8) ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 S1 S2 C17 . . . . -77.4(3) ?
S2 S1 C1 C2 . . . . -59.5(3) ?
C3 N1 C2 C1 . . . . 105.5(4) ?
C9 N1 C2 C1 . . . . -81.3(4) ?
S1 C1 C2 N1 . . . . -69.4(4) ?
C7 N3 C3 N2 . . . . -0.5(6) ?
C7 N3 C3 N1 . . . . 179.3(3) ?
C4 N2 C3 N3 . . . . 0.7(6) ?
C4 N2 C3 N1 . . . . -179.1(3) ?
C2 N1 C3 N3 . . . . 178.8(3) ?
C9 N1 C3 N3 . . . . 5.8(5) ?
C2 N1 C3 N2 . . . . -1.3(5) ?
C9 N1 C3 N2 . . . . -174.3(3) ?
C3 N2 C4 C6 . . . . -0.6(6) ?
C3 N2 C4 C5 . . . . -179.4(4) ?
N2 C4 C6 C7 . . . . 0.4(6) ?
C5 C4 C6 C7 . . . . 179.1(4) ?
C3 N3 C7 C6 . . . . 0.3(5) ?
C3 N3 C7 C8 . . . . 179.3(3) ?
C4 C6 C7 N3 . . . . -0.2(6) ?
C4 C6 C7 C8 . . . . -179.2(4) ?
C3 N1 C9 C10 . . . . -77.2(4) ?
C2 N1 C9 C10 . . . . 109.6(4) ?
N1 C9 C10 S3 . . . . -175.1(3) ?
C11 S3 C10 C9 . . . . 82.3(3) ?
C12 N4 C11 N5 . . . . -0.9(6) ?
C12 N4 C11 S3 . . . . 179.1(3) ?
C15 N5 C11 N4 . . . . 1.5(6) ?
C15 N5 C11 S3 . . . . -178.5(3) ?
C10 S3 C11 N4 . . . . 5.5(4) ?
C10 S3 C11 N5 . . . . -174.5(3) ?
C11 N4 C12 C14 . . . . 0.4(6) ?
C11 N4 C12 C13 . . . . 179.1(4) ?
N4 C12 C14 C15 . . . . -0.4(7) ?
C13 C12 C14 C15 . . . . -179.1(4) ?
C11 N5 C15 C14 . . . . -1.4(6) ?
C11 N5 C15 C16 . . . . 179.8(4) ?
C12 C14 C15 N5 . . . . 1.0(7) ?
C12 C14 C15 C16 . . . . 179.7(4) ?
S1 S2 C17 C18 . . . . -63.6(5) ?
S2 C17 C18 N6 . . . . -177.4(4) ?
C19 N6 C18 C17 . . . . -85.7(7) ?
C25 N6 C18 C17 . . . . 94.5(6) ?
C20 N7 C19 N8 . . . . 5.0(8) ?
C20 N7 C19 N6 . . . . -172.1(5) ?
C23 N8 C19 N7 . . . . -4.0(8) ?
C23 N8 C19 N6 . . . . 173.2(5) ?
C18 N6 C19 N7 . . . . 1.0(8) ?
C25 N6 C19 N7 . . . . -179.2(5) ?
C18 N6 C19 N8 . . . . -176.5(5) ?
C25 N6 C19 N8 . . . . 3.4(8) ?
C19 N7 C20 C22 . . . . -2.4(7) ?
C19 N7 C20 C21 . . . . 177.2(5) ?
N7 C20 C22 C23 . . . . -0.7(7) ?
C21 C20 C22 C23 . . . . 179.7(4) ?
C19 N8 C23 C22 . . . . 0.4(7) ?
C19 N8 C23 C24 . . . . -178.9(4) ?
C20 C22 C23 N8 . . . . 1.8(7) ?
C20 C22 C23 C24 . . . . -179.1(4) ?
C19 N6 C25 C26 . . . . 71.8(6) ?
C18 N6 C25 C26 . . . . -108.3(5) ?
N6 C25 C26 S4 . . . . 173.0(3) ?
C27 S4 C26 C25 . . . . -86.1(4) ?
C31 N10 C27 N9 . . . . 1.8(8) ?
C31 N10 C27 S4 . . . . -179.1(4) ?
C28 N9 C27 N10 . . . . -0.2(7) ?
C28 N9 C27 S4 . . . . -179.3(4) ?
C26 S4 C27 N10 . . . . -167.7(3) ?
C26 S4 C27 N9 . . . . 11.5(4) ?
C27 N9 C28 C30 . . . . -1.7(7) ?
C27 N9 C28 C29 . . . . 179.1(5) ?
N9 C28 C30 C31 . . . . 2.0(9) ?
C29 C28 C30 C31 . . . . -178.9(5) ?
C27 N10 C31 C30 . . . . -1.4(8) ?
C27 N10 C31 C32 . . . . 179.8(6) ?
C28 C30 C31 N10 . . . . -0.3(9) ?
C28 C30 C31 C32 . . . . 178.4(6) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656315
