#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/77/2017764.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017764
loop_
_publ_author_name
'Becerra, Diana'
'Insuasty, Braulio'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;
 (9E)-9-Benzylidene-3-methyl-2-methylsulfanyl-5-phenyl-5,6,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-4(3H)-one:
 polarized molecules within hydrogen-bonded bilayers
;
_journal_coeditor_code           SK3376
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o389
_journal_page_last               o391
_journal_paper_doi               10.1107/S0108270110023139
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H25 N3 O S'
_chemical_formula_moiety         'C26 H25 N3 O S'
_chemical_formula_sum            'C26 H25 N3 O S'
_chemical_formula_weight         427.55
_chemical_name_systematic
;
(9E)-9-benzylidene-3-methyl-2-(methylthio)-5-phenyl-
5,6,7,8,9,10-hexahydropyrimido[4,5-b]quinolin- 4(3H)-one
;
_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
_cell_angle_alpha                73.18(3)
_cell_angle_beta                 85.13(4)
_cell_angle_gamma                76.43(3)
_cell_formula_units_Z            2
_cell_length_a                   8.382(2)
_cell_length_b                   10.777(3)
_cell_length_c                   12.745(4)
_cell_measurement_reflns_used    4908
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.85
_cell_volume                     1071.1(6)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg et al.,  2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al.,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22289
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0261P)²+1.0550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                2998
_reflns_number_total             3983
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3376.cif
_cod_data_source_block           I
_cod_original_cell_volume        1071.1(5)
_cod_database_code               2017764
_cod_database_fobs_code          2017764
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
N N1 0.7634(2) 0.59688(19) 0.45936(15) 0.0141(4) Uani d . 1 . .
C C2 0.8597(3) 0.6404(2) 0.37900(19) 0.0150(5) Uani d . 1 . .
N N3 0.9623(2) 0.56227(19) 0.32334(16) 0.0154(4) Uani d . 1 . .
C C4 0.9633(3) 0.4262(2) 0.34686(19) 0.0160(5) Uani d . 1 . .
C C4a 0.8485(3) 0.3808(2) 0.42860(19) 0.0135(5) Uani d . 1 . .
C C5 0.8262(3) 0.2415(2) 0.45283(19) 0.0130(5) Uani d . 1 . .
H H5 0.9377 0.1818 0.4552 0.016 Uiso calc R 1 . .
C C5a 0.7457(3) 0.2004(2) 0.56387(18) 0.0132(5) Uani d . 1 . .
C C6 0.7645(3) 0.0543(2) 0.6156(2) 0.0189(6) Uani d . 1 . .
H H6A 0.8722 0.0065 0.5938 0.023 Uiso calc R 1 . .
H H6B 0.6777 0.0231 0.5891 0.023 Uiso calc R 1 . .
C C7 0.7527(3) 0.0232(2) 0.7389(2) 0.0201(6) Uani d . 1 . .
H H7A 0.8481 0.0432 0.7664 0.024 Uiso calc R 1 . .
H H7B 0.7554 -0.0726 0.7710 0.024 Uiso calc R 1 . .
C C8 0.5958(3) 0.1042(2) 0.7744(2) 0.0182(6) Uani d . 1 . .
H H8A 0.5013 0.0738 0.7567 0.022 Uiso calc R 1 . .
H H8B 0.5960 0.0883 0.8549 0.022 Uiso calc R 1 . .
C C9 0.5740(3) 0.2513(2) 0.72000(19) 0.0139(5) Uani d . 1 . .
C C9a 0.6628(3) 0.2888(2) 0.61546(19) 0.0137(5) Uani d . 1 . .
N N10 0.6597(2) 0.42408(19) 0.56882(15) 0.0143(4) Uani d . 1 . .
H H10 0.6015 0.4874 0.6015 0.017 Uiso d R 1 . .
C C10a 0.7605(3) 0.4659(2) 0.48332(18) 0.0127(5) Uani d . 1 . .
S S2 0.86063(8) 0.80990(6) 0.33631(5) 0.01852(17) Uani d . 1 . .
C C21 0.7159(3) 0.8661(2) 0.4327(2) 0.0219(6) Uani d . 1 . .
H H21A 0.6111 0.8435 0.4265 0.033 Uiso calc R 1 . .
H H21B 0.6996 0.9627 0.4174 0.033 Uiso calc R 1 . .
H H21C 0.7574 0.8230 0.5070 0.033 Uiso calc R 1 . .
C C31 1.0701(3) 0.6163(3) 0.2341(2) 0.0217(6) Uani d . 1 . .
H H31A 1.0086 0.6540 0.1659 0.033 Uiso calc R 1 . .
H H31B 1.1628 0.5451 0.2252 0.033 Uiso calc R 1 . .
H H31C 1.1113 0.6859 0.2513 0.033 Uiso calc R 1 . .
O O4 1.0596(2) 0.35745(17) 0.29698(14) 0.0203(4) Uani d . 1 . .
C C51 0.7328(3) 0.2269(2) 0.36100(19) 0.0134(5) Uani d . 1 . .
C C52 0.5625(3) 0.2602(2) 0.3598(2) 0.0161(5) Uani d . 1 . .
H H52 0.5031 0.2895 0.4183 0.019 Uiso calc R 1 . .
C C53 0.4782(3) 0.2512(2) 0.2748(2) 0.0220(6) Uani d . 1 . .
H H53 0.3616 0.2743 0.2750 0.026 Uiso calc R 1 . .
C C54 0.5636(3) 0.2085(2) 0.1893(2) 0.0224(6) Uani d . 1 . .
H H54 0.5061 0.2021 0.1307 0.027 Uiso calc R 1 . .
C C55 0.7327(3) 0.1754(2) 0.1898(2) 0.0207(6) Uani d . 1 . .
H H55 0.7917 0.1460 0.1313 0.025 Uiso calc R 1 . .
C C56 0.8167(3) 0.1847(2) 0.27468(19) 0.0164(5) Uani d . 1 . .
H H56 0.9333 0.1619 0.2740 0.020 Uiso calc R 1 . .
C C90 0.4788(3) 0.3435(2) 0.76298(19) 0.0178(5) Uani d . 1 . .
H H90 0.4792 0.4325 0.7221 0.021 Uiso calc R 1 . .
C C91 0.3743(3) 0.3313(2) 0.8620(2) 0.0188(6) Uani d . 1 . .
C C92 0.3073(3) 0.2220(3) 0.9134(2) 0.0206(6) Uani d . 1 . .
H H92 0.3325 0.1464 0.8859 0.025 Uiso calc R 1 . .
C C93 0.2045(3) 0.2222(3) 1.0041(2) 0.0259(6) Uani d . 1 . .
H H93 0.1587 0.1471 1.0377 0.031 Uiso calc R 1 . .
C C94 0.1676(3) 0.3294(3) 1.0463(2) 0.0307(7) Uani d . 1 . .
H H94 0.0989 0.3281 1.1097 0.037 Uiso calc R 1 . .
C C95 0.2315(4) 0.4383(3) 0.9956(2) 0.0360(8) Uani d . 1 . .
H H95 0.2058 0.5134 1.0237 0.043 Uiso calc R 1 . .
C C96 0.3327(3) 0.4401(3) 0.9042(2) 0.0284(7) Uani d . 1 . .
H H96 0.3745 0.5170 0.8696 0.034 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C2 N1 C10a . . 116.3(2) ?
N1 C2 N3 . . 124.2(2) ?
N1 C2 S2 . . 119.38(18) ?
N3 C2 S2 . . 116.44(18) ?
C2 N3 C4 . . 120.8(2) ?
C2 N3 C31 . . 121.9(2) ?
C4 N3 C31 . . 117.2(2) ?
O4 C4 N3 . . 119.4(2) ?
O4 C4 C4a . . 125.6(2) ?
N3 C4 C4a . . 115.0(2) ?
C10a C4a C4 . . 118.7(2) ?
C10a C4a C5 . . 121.4(2) ?
C4 C4a C5 . . 119.9(2) ?
C4a C5 C5a . . 110.53(19) ?
C4a C5 C51 . . 110.41(19) ?
C5a C5 C51 . . 112.90(19) ?
C4a C5 H5 . . 107.6 ?
C5a C5 H5 . . 107.6 ?
C51 C5 H5 . . 107.6 ?
C9a C5a C6 . . 120.9(2) ?
C9a C5a C5 . . 122.5(2) ?
C6 C5a C5 . . 116.6(2) ?
C5a C6 C7 . . 111.0(2) ?
C5a C6 H6A . . 109.4 ?
C7 C6 H6A . . 109.4 ?
C5a C6 H6B . . 109.4 ?
C7 C6 H6B . . 109.4 ?
H6A C6 H6B . . 108.0 ?
C6 C7 C8 . . 110.7(2) ?
C6 C7 H7A . . 109.5 ?
C8 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
C8 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.1 ?
C9 C8 C7 . . 112.9(2) ?
C9 C8 H8A . . 109.0 ?
C7 C8 H8A . . 109.0 ?
C9 C8 H8B . . 109.0 ?
C7 C8 H8B . . 109.0 ?
H8A C8 H8B . . 107.8 ?
C90 C9 C9a . . 121.2(2) ?
C90 C9 C8 . . 122.8(2) ?
C9a C9 C8 . . 116.0(2) ?
C5a C9a N10 . . 119.3(2) ?
C5a C9a C9 . . 123.3(2) ?
N10 C9a C9 . . 117.4(2) ?
C10a N10 C9a . . 121.5(2) ?
C10a N10 H10 . . 116.6 ?
C9a N10 H10 . . 121.3 ?
C4a C10a N10 . . 120.9(2) ?
C4a C10a N1 . . 124.7(2) ?
N10 C10a N1 . . 114.4(2) ?
C2 S2 C21 . . 99.61(12) ?
S2 C21 H21A . . 109.5 ?
S2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
S2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N3 C31 H31A . . 109.5 ?
N3 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
N3 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C56 C51 C52 . . 118.5(2) ?
C56 C51 C5 . . 120.5(2) ?
C52 C51 C5 . . 120.9(2) ?
C53 C52 C51 . . 120.9(2) ?
C53 C52 H52 . . 119.5 ?
C51 C52 H52 . . 119.5 ?
C52 C53 C54 . . 119.9(2) ?
C52 C53 H53 . . 120.0 ?
C54 C53 H53 . . 120.0 ?
C55 C54 C53 . . 119.5(2) ?
C55 C54 H54 . . 120.2 ?
C53 C54 H54 . . 120.2 ?
C54 C55 C56 . . 120.5(2) ?
C54 C55 H55 . . 119.8 ?
C56 C55 H55 . . 119.8 ?
C55 C56 C51 . . 120.6(2) ?
C55 C56 H56 . . 119.7 ?
C51 C56 H56 . . 119.7 ?
C9 C90 C91 . . 131.3(2) ?
C9 C90 H90 . . 114.3 ?
C91 C90 H90 . . 114.3 ?
C96 C91 C92 . . 117.7(2) ?
C96 C91 C90 . . 117.2(2) ?
C92 C91 C90 . . 125.0(2) ?
C93 C92 C91 . . 120.6(3) ?
C93 C92 H92 . . 119.7 ?
C91 C92 H92 . . 119.7 ?
C94 C93 C92 . . 120.9(3) ?
C94 C93 H93 . . 119.5 ?
C92 C93 H93 . . 119.5 ?
C95 C94 C93 . . 119.0(3) ?
C95 C94 H94 . . 120.5 ?
C93 C94 H94 . . 120.5 ?
C94 C95 C96 . . 120.7(3) ?
C94 C95 H95 . . 119.6 ?
C96 C95 H95 . . 119.6 ?
C95 C96 C91 . . 121.0(3) ?
C95 C96 H96 . . 119.5 ?
C91 C96 H96 . . 119.5 ?
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
N1 C2 . 1.296(3) y
C2 N3 . 1.362(3) y
N3 C4 . 1.408(3) y
C4 C4a . 1.417(3) y
C4a C10a . 1.355(3) y
C10a N1 . 1.361(3) y
C4 O4 . 1.228(3) y
C9 C90 . 1.339(3) y
C5a C9a . 1.341(3) y
C9 C9a . 1.467(3) y
C9a N10 . 1.401(3) y
N10 C10a . 1.357(3) y
C2 S2 . 1.750(2) ?
N3 C31 . 1.462(3) ?
C4a C5 . 1.497(3) ?
C5 C5a . 1.506(3) ?
C5 C51 . 1.525(3) ?
C5 H5 . 1.0000 ?
C5a C6 . 1.496(3) ?
C6 C7 . 1.509(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.511(3) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C9 . 1.509(3) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
N10 H10 . 0.9222 ?
S2 C21 . 1.783(3) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C51 C56 . 1.386(3) ?
C51 C52 . 1.388(3) ?
C52 C53 . 1.379(3) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.384(4) ?
C53 H53 . 0.9500 ?
C54 C55 . 1.378(4) ?
C54 H54 . 0.9500 ?
C55 C56 . 1.378(3) ?
C55 H55 . 0.9500 ?
C56 H56 . 0.9500 ?
C90 C91 . 1.465(3) ?
C90 H90 . 0.9500 ?
C91 C96 . 1.389(4) ?
C91 C92 . 1.391(4) ?
C92 C93 . 1.383(3) ?
C92 H92 . 0.9500 ?
C93 C94 . 1.372(4) ?
C93 H93 . 0.9500 ?
C94 C95 . 1.371(4) ?
C94 H94 . 0.9500 ?
C95 C96 . 1.380(4) ?
C95 H95 . 0.9500 ?
C96 H96 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C53 H53 O4 1_455 0.95 2.50 3.440(3) 170 y
C94 H94 O4 1_456 0.95 2.48 3.325(3) 148 y
C54 H54 Cg2 1_554 0.95 2.93 3.772(3) 149 y
C96 H96 Cg1 2_666 0.95 2.89 3.765(3) 154 y
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
C10a N1 C2 N3 . . . . -4.0(3) ?
C10a N1 C2 S2 . . . . 175.58(17) ?
N1 C2 N3 C4 . . . . 3.5(3) ?
S2 C2 N3 C4 . . . . -176.05(17) ?
N1 C2 N3 C31 . . . . -179.2(2) ?
S2 C2 N3 C31 . . . . 1.2(3) ?
C2 N3 C4 O4 . . . . -178.5(2) ?
C31 N3 C4 O4 . . . . 4.1(3) ?
C2 N3 C4 C4a . . . . 1.7(3) ?
C31 N3 C4 C4a . . . . -175.7(2) ?
O4 C4 C4a C10a . . . . 174.2(2) ?
N3 C4 C4a C10a . . . . -6.0(3) ?
O4 C4 C4a C5 . . . . -5.9(4) ?
N3 C4 C4a C5 . . . . 173.91(19) ?
C10a C4a C5 C5a . . . . -19.3(3) ?
C4 C4a C5 C5a . . . . 160.8(2) ?
C10a C4a C5 C51 . . . . 106.3(2) ?
C4 C4a C5 C51 . . . . -73.6(3) ?
C4a C5 C5a C9a . . . . 18.7(3) ?
C51 C5 C5a C9a . . . . -105.5(3) ?
C4a C5 C5a C6 . . . . -160.5(2) ?
C51 C5 C5a C6 . . . . 75.3(3) ?
C9a C5a C6 C7 . . . . -25.7(3) ?
C5 C5a C6 C7 . . . . 153.5(2) ?
C5a C6 C7 C8 . . . . 54.1(3) ?
C6 C7 C8 C9 . . . . -53.5(3) ?
C7 C8 C9 C90 . . . . -157.1(2) ?
C7 C8 C9 C9a . . . . 23.4(3) ?
C6 C5a C9a N10 . . . . 174.5(2) ?
C5 C5a C9a N10 . . . . -4.7(3) ?
C6 C5a C9a C9 . . . . -5.2(4) ?
C5 C5a C9a C9 . . . . 175.6(2) ?
C90 C9 C9a C5a . . . . -173.0(2) ?
C8 C9 C9a C5a . . . . 6.5(3) ?
C90 C9 C9a N10 . . . . 7.3(3) ?
C8 C9 C9a N10 . . . . -173.2(2) ?
C5a C9a N10 C10a . . . . -11.4(3) ?
C9 C9a N10 C10a . . . . 168.3(2) ?
C4 C4a C10a N10 . . . . -174.1(2) ?
C5 C4a C10a N10 . . . . 6.0(3) ?
C4 C4a C10a N1 . . . . 6.0(4) ?
C5 C4a C10a N1 . . . . -173.9(2) ?
C9a N10 C10a C4a . . . . 10.8(3) ?
C9a N10 C10a N1 . . . . -169.3(2) ?
C2 N1 C10a C4a . . . . -0.9(3) ?
C2 N1 C10a N10 . . . . 179.2(2) ?
N1 C2 S2 C21 . . . . 1.6(2) y
N3 C2 S2 C21 . . . . -178.73(18) ?
C4a C5 C51 C56 . . . . 93.1(3) ?
C5a C5 C51 C56 . . . . -142.6(2) ?
C4a C5 C51 C52 . . . . -84.5(3) y
C5a C5 C51 C52 . . . . 39.8(3) ?
C56 C51 C52 C53 . . . . 0.1(3) ?
C5 C51 C52 C53 . . . . 177.8(2) ?
C51 C52 C53 C54 . . . . 0.0(4) ?
C52 C53 C54 C55 . . . . -0.1(4) ?
C53 C54 C55 C56 . . . . -0.1(4) ?
C54 C55 C56 C51 . . . . 0.3(4) ?
C52 C51 C56 C55 . . . . -0.3(3) ?
C5 C51 C56 C55 . . . . -178.0(2) ?
C9a C9 C90 C91 . . . . 177.1(2) ?
C8 C9 C90 C91 . . . . -2.4(4) ?
C9 C90 C91 C96 . . . . 159.7(3) ?
C9 C90 C91 C92 . . . . -23.7(4) ?
C96 C91 C92 C93 . . . . -0.7(4) ?
C90 C91 C92 C93 . . . . -177.4(2) ?
C91 C92 C93 C94 . . . . -0.7(4) ?
C92 C93 C94 C95 . . . . 1.4(4) ?
C93 C94 C95 C96 . . . . -0.6(4) ?
C94 C95 C96 C91 . . . . -0.9(5) ?
C92 C91 C96 C95 . . . . 1.5(4) ?
C90 C91 C96 C95 . . . . 178.4(3) ?
