#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/71/2207146.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_2207146
loop_
_publ_author_name
'D. Gayathri'
'D. Velmurugan'
'K. Ravikumar'
'M. Purvachandran'
'R. Raghunathan'
_publ_section_title
1'-Methyl-4',5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-cycloheptapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-3''-1H-indole-2'',3(2H,3''H)-dione
_journal_coeditor_code           BT6750
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3556
_journal_page_last               o3558
_journal_paper_doi               10.1107/S1600536805031272
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C34 H32 N4 O2 S'
_chemical_formula_moiety         'C34 H32 N4 O2 S'
_chemical_formula_sum            'C34 H32 N4 O2 S'
_chemical_formula_weight         560.70
_chemical_name_systematic
;
1'-Methyl-4',5-diphenyl-5,6,7,8,9,10-hexahydro-1,3-
cycloheptapyrimidino[2,3-b]thiazole-2-spiro-3'-pyrrolidine-2'-spiro-
3''-1H-indole-2'',3(2H,3''H)-dione
;
_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                96.240(10)
_cell_angle_beta                 108.270(10)
_cell_angle_gamma                107.140(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4830(10)
_cell_length_b                   12.1330(10)
_cell_length_c                   12.8700(10)
_cell_measurement_reflns_used    5673
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.71
_cell_volume                     1448.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'Bruker SMART APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16755
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0697P)²+0.4648P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                5676
_reflns_number_total             6629
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6750.cif
_cod_data_source_block           I
_cod_database_code               2207146
_cod_database_fobs_code          2207146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
S1 0.20411(4) 0.90312(3) 0.11432(3) 0.03910(11) Uani d . 1 S
O1 0.34864(12) 1.16813(10) 0.13256(9) 0.0513(3) Uani d . 1 O
O2 0.22682(11) 0.90296(8) 0.41866(7) 0.0415(2) Uani d . 1 O
N1 0.39933(12) 1.16688(10) 0.38103(10) 0.0407(3) Uani d . 1 N
N2 0.14093(13) 1.18174(11) 0.14635(10) 0.0433(3) Uani d . 1 N
H2 0.1141 1.2110 0.0888 0.052 Uiso calc R 1 H
N3 0.08369(11) 0.79887(9) 0.24184(8) 0.0334(2) Uani d . 1 N
N4 -0.03450(12) 0.71512(10) 0.04737(9) 0.0391(3) Uani d . 1 N
C1 0.51445(15) 1.13365(13) 0.36280(13) 0.0435(3) Uani d . 1 C
H1A 0.5981 1.1578 0.4314 0.052 Uiso calc R 1 H
H1B 0.5415 1.1684 0.3050 0.052 Uiso calc R 1 H
C2 0.44795(14) 0.99940(12) 0.32555(11) 0.0376(3) Uani d . 1 C
H2A 0.4567 0.9695 0.3942 0.045 Uiso calc R 1 H
C3 0.28275(13) 0.97507(11) 0.26365(10) 0.0321(3) Uani d . 1 C
C4 0.26854(13) 1.10104(11) 0.28462(10) 0.0333(3) Uani d . 1 C
C5 0.4299(2) 1.29371(15) 0.40915(17) 0.0640(5) Uani d . 1 C
H5A 0.4496 1.3282 0.3497 0.096 Uiso calc R 1 H
H5B 0.5118 1.3286 0.4776 0.096 Uiso calc R 1 H
H5C 0.3486 1.3080 0.4188 0.096 Uiso calc R 1 H
C6 0.52343(15) 0.94271(13) 0.26603(13) 0.0446(3) Uani d . 1 C
C7 0.5811(2) 0.86220(16) 0.31191(18) 0.0647(5) Uani d . 1 C
H7 0.5688 0.8406 0.3763 0.078 Uiso calc R 1 H
C8 0.6575(2) 0.8137(2) 0.2610(2) 0.0896(8) Uani d . 1 C
H8 0.6965 0.7599 0.2921 0.108 Uiso calc R 1 H
C9 0.6761(2) 0.8438(2) 0.1667(2) 0.0906(8) Uani d . 1 C
H9 0.7269 0.8102 0.1335 0.109 Uiso calc R 1 H
C10 0.6202(2) 0.9232(2) 0.12091(18) 0.0752(6) Uani d . 1 C
H10 0.6329 0.9438 0.0564 0.090 Uiso calc R 1 H
C11 0.54420(17) 0.97331(17) 0.17045(14) 0.0557(4) Uani d . 1 C
H11 0.5070 1.0279 0.1392 0.067 Uiso calc R 1 H
C12 0.26061(14) 1.15326(11) 0.17730(11) 0.0371(3) Uani d . 1 C
C13 0.06552(14) 1.15806(12) 0.21876(11) 0.0385(3) Uani d . 1 C
C14 -0.05462(16) 1.18375(15) 0.21668(14) 0.0513(4) Uani d . 1 C
H14 -0.1008 1.2149 0.1595 0.062 Uiso calc R 1 H
C15 -0.10389(18) 1.16152(16) 0.30260(16) 0.0577(4) Uani d . 1 C
H15 -0.1853 1.1774 0.3030 0.069 Uiso calc R 1 H
C16 -0.0346(2) 1.11610(15) 0.38819(16) 0.0568(4) Uani d . 1 C
H16 -0.0696 1.1021 0.4454 0.068 Uiso calc R 1 H
C17 0.08681(18) 1.09118(13) 0.38933(13) 0.0472(3) Uani d . 1 C
H17 0.1346 1.0623 0.4478 0.057 Uiso calc R 1 H
C18 0.13566(14) 1.10980(11) 0.30251(11) 0.0359(3) Uani d . 1 C
C19 0.19756(14) 0.89089(11) 0.31871(10) 0.0328(3) Uani d . 1 C
C20 0.06690(14) 0.79198(11) 0.13058(10) 0.0332(3) Uani d . 1 C
C21 -0.14170(14) 0.63073(12) 0.07275(11) 0.0398(3) Uani d . 1 C
C22 -0.26021(19) 0.54466(16) -0.02961(14) 0.0573(4) Uani d . 1 C
H22A -0.2440 0.5657 -0.0961 0.069 Uiso calc R 1 H
H22B -0.3506 0.5523 -0.0322 0.069 Uiso calc R 1 H
C23 -0.2720(2) 0.41573(17) -0.03244(17) 0.0702(5) Uani d . 1 C
H23A -0.3256 0.3706 -0.1090 0.084 Uiso calc R 1 H
H23B -0.1764 0.4118 -0.0113 0.084 Uiso calc R 1 H
C24 -0.3430(2) 0.35722(17) 0.04294(18) 0.0720(5) Uani d . 1 C
H24A -0.3517 0.2746 0.0297 0.086 Uiso calc R 1 H
H24B -0.4393 0.3597 0.0203 0.086 Uiso calc R 1 H
C25 -0.2688(2) 0.40949(15) 0.16831(16) 0.0605(4) Uani d . 1 C
H25A -0.1747 0.4022 0.1926 0.073 Uiso calc R 1 H
H25B -0.3233 0.3632 0.2071 0.073 Uiso calc R 1 H
C26 -0.25107(16) 0.53874(13) 0.20342(13) 0.0468(3) Uani d . 1 C
H26A -0.3417 0.5487 0.1665 0.056 Uiso calc R 1 H
H26B -0.2296 0.5574 0.2836 0.056 Uiso calc R 1 H
C27 -0.13580(14) 0.62661(12) 0.17719(11) 0.0372(3) Uani d . 1 C
C28 -0.00746(14) 0.70512(11) 0.27820(10) 0.0344(3) Uani d . 1 C
H28 -0.0417 0.7425 0.3301 0.041 Uiso calc R 1 H
C29 0.07694(14) 0.63348(11) 0.33886(11) 0.0357(3) Uani d . 1 C
C30 0.09992(18) 0.63460(14) 0.45019(12) 0.0474(3) Uani d . 1 C
H30 0.0673 0.6821 0.4894 0.057 Uiso calc R 1 H
C31 0.1713(2) 0.56547(17) 0.50439(15) 0.0622(5) Uani d . 1 C
H31 0.1870 0.5672 0.5799 0.075 Uiso calc R 1 H
C32 0.2186(2) 0.49504(16) 0.44750(17) 0.0647(5) Uani d . 1 C
H32 0.2649 0.4477 0.4838 0.078 Uiso calc R 1 H
C33 0.1981(2) 0.49391(18) 0.33699(17) 0.0674(5) Uani d . 1 C
H33 0.2318 0.4467 0.2985 0.081 Uiso calc R 1 H
C34 0.12738(19) 0.56312(16) 0.28243(14) 0.0543(4) Uani d . 1 C
H34 0.1137 0.5622 0.2073 0.065 Uiso calc R 1 H
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
_geom_angle_publ_flag
C20 S1 C3 93.40(10) y
C5 N1 C1 114.70(10) ?
C5 N1 C4 115.10(10) ?
C1 N1 C4 107.20(10) y
C12 N2 C13 112.20(10) y
C12 N2 H2 123.9 ?
C13 N2 H2 123.9 ?
C19 N3 C20 117.10(10) y
C19 N3 C28 121.10(10) y
C20 N3 C28 121.60(10) y
C20 N4 C21 116.50(10) y
N1 C1 C2 102.80(10) ?
N1 C1 H1A 111.2 ?
C2 C1 H1A 111.2 ?
N1 C1 H1B 111.2 ?
C2 C1 H1B 111.2 ?
H1A C1 H1B 109.1 ?
C6 C2 C1 114.60(10) ?
C6 C2 C3 118.60(10) ?
C1 C2 C3 104.10(10) ?
C6 C2 H2A 106.2 ?
C1 C2 H2A 106.2 ?
C3 C2 H2A 106.2 ?
C19 C3 C4 110.70(10) ?
C19 C3 C2 108.70(10) ?
C4 C3 C2 104.10(10) ?
C19 C3 S1 104.70(10) ?
C4 C3 S1 111.73(8) ?
C2 C3 S1 116.94(9) ?
N1 C4 C18 112.50(10) ?
N1 C4 C12 113.10(10) ?
C18 C4 C12 101.40(10) ?
N1 C4 C3 102.00(10) ?
C18 C4 C3 118.80(10) ?
C12 C4 C3 109.40(10) ?
N1 C5 H5A 109.5 ?
N1 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
N1 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
C11 C6 C7 118.8(2) ?
C11 C6 C2 122.20(10) ?
C7 C6 C2 118.9(2) ?
C6 C7 C8 119.6(2) ?
C6 C7 H7 120.2 ?
C8 C7 H7 120.2 ?
C9 C8 C7 121.1(2) ?
C9 C8 H8 119.4 ?
C7 C8 H8 119.4 ?
C8 C9 C10 119.9(2) ?
C8 C9 H9 120.1 ?
C10 C9 H9 120.1 ?
C9 C10 C11 120.1(2) ?
C9 C10 H10 119.9 ?
C11 C10 H10 119.9 ?
C6 C11 C10 120.6(2) ?
C6 C11 H11 119.7 ?
C10 C11 H11 119.7 ?
O1 C12 N2 126.50(10) ?
O1 C12 C4 125.90(10) ?
N2 C12 C4 107.60(10) ?
C14 C13 C18 122.50(10) ?
C14 C13 N2 127.60(10) ?
C18 C13 N2 109.90(10) ?
C13 C14 C15 117.5(2) ?
C13 C14 H14 121.2 ?
C15 C14 H14 121.2 ?
C14 C15 C16 121.3(2) ?
C14 C15 H15 119.4 ?
C16 C15 H15 119.4 ?
C15 C16 C17 120.5(2) ?
C15 C16 H16 119.8 ?
C17 C16 H16 119.8 ?
C18 C17 C16 119.2(2) ?
C18 C17 H17 120.4 ?
C16 C17 H17 120.4 ?
C17 C18 C13 119.00(10) ?
C17 C18 C4 131.60(10) ?
C13 C18 C4 108.90(10) ?
O2 C19 N3 123.00(10) ?
O2 C19 C3 124.20(10) ?
N3 C19 C3 112.80(10) ?
N4 C20 N3 126.00(10) ?
N4 C20 S1 122.50(10) ?
N3 C20 S1 111.60(10) ?
C27 C21 N4 123.10(10) ?
C27 C21 C22 123.10(10) ?
N4 C21 C22 113.70(10) ?
C21 C22 C23 113.80(10) ?
C21 C22 H22A 108.8 ?
C23 C22 H22A 108.8 ?
C21 C22 H22B 108.8 ?
C23 C22 H22B 108.8 ?
H22A C22 H22B 107.7 ?
C24 C23 C22 115.4(2) ?
C24 C23 H23A 108.4 ?
C22 C23 H23A 108.4 ?
C24 C23 H23B 108.4 ?
C22 C23 H23B 108.4 ?
H23A C23 H23B 107.5 ?
C23 C24 C25 116.7(2) ?
C23 C24 H24A 108.1 ?
C25 C24 H24A 108.1 ?
C23 C24 H24B 108.1 ?
C25 C24 H24B 108.1 ?
H24A C24 H24B 107.3 ?
C24 C25 C26 114.6(2) ?
C24 C25 H25A 108.6 ?
C26 C25 H25A 108.6 ?
C24 C25 H25B 108.6 ?
C26 C25 H25B 108.6 ?
H25A C25 H25B 107.6 ?
C27 C26 C25 115.20(10) ?
C27 C26 H26A 108.5 ?
C25 C26 H26A 108.5 ?
C27 C26 H26B 108.5 ?
C25 C26 H26B 108.5 ?
H26A C26 H26B 107.5 ?
C21 C27 C28 121.80(10) ?
C21 C27 C26 122.90(10) ?
C28 C27 C26 115.20(10) ?
N3 C28 C27 109.30(10) ?
N3 C28 C29 111.00(10) ?
C27 C28 C29 111.00(10) ?
N3 C28 H28 108.5 ?
C27 C28 H28 108.5 ?
C29 C28 H28 108.5 ?
C30 C29 C34 118.80(10) ?
C30 C29 C28 120.30(10) ?
C34 C29 C28 120.80(10) ?
C29 C30 C31 120.5(2) ?
C29 C30 H30 119.8 ?
C31 C30 H30 119.8 ?
C32 C31 C30 120.2(2) ?
C32 C31 H31 119.9 ?
C30 C31 H31 119.9 ?
C31 C32 C33 120.1(2) ?
C31 C32 H32 120.0 ?
C33 C32 H32 120.0 ?
C32 C33 C34 120.0(2) ?
C32 C33 H33 120.0 ?
C34 C33 H33 120.0 ?
C29 C34 C33 120.4(2) ?
C29 C34 H34 119.8 ?
C33 C34 H34 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C20 1.7430(10) y
S1 C3 1.8310(10) y
O1 C12 1.214(2) ?
O2 C19 1.207(2) ?
N1 C5 1.455(2) y
N1 C1 1.455(2) y
N1 C4 1.460(2) y
N2 C12 1.351(2) y
N2 C13 1.401(2) y
N2 H2 0.860 ?
N3 C19 1.373(2) y
N3 C20 1.377(2) y
N3 C28 1.477(2) y
N4 C20 1.277(2) y
N4 C21 1.429(2) y
C1 C2 1.523(2) ?
C1 H1A 0.970 ?
C1 H1B 0.970 ?
C2 C6 1.507(2) ?
C2 C3 1.582(2) y
C2 H2A 0.980 ?
C3 C19 1.536(2) ?
C3 C4 1.581(2) y
C4 C18 1.513(2) ?
C4 C12 1.570(2) y
C5 H5A 0.960 ?
C5 H5B 0.960 ?
C5 H5C 0.960 ?
C6 C11 1.385(2) ?
C6 C7 1.385(2) ?
C7 C8 1.393(3) ?
C7 H7 0.930 ?
C8 C9 1.359(4) ?
C8 H8 0.930 ?
C9 C10 1.364(4) ?
C9 H9 0.930 ?
C10 C11 1.389(2) ?
C10 H10 0.930 ?
C11 H11 0.930 ?
C13 C14 1.377(2) ?
C13 C18 1.393(2) ?
C14 C15 1.380(2) ?
C14 H14 0.930 ?
C15 C16 1.382(3) ?
C15 H15 0.930 ?
C16 C17 1.389(2) ?
C16 H16 0.930 ?
C17 C18 1.381(2) ?
C17 H17 0.930 ?
C21 C27 1.333(2) ?
C21 C22 1.510(2) ?
C22 C23 1.528(3) ?
C22 H22A 0.970 ?
C22 H22B 0.970 ?
C23 C24 1.513(3) ?
C23 H23A 0.970 ?
C23 H23B 0.970 ?
C24 C25 1.520(3) ?
C24 H24A 0.970 ?
C24 H24B 0.970 ?
C25 C26 1.523(2) ?
C25 H25A 0.970 ?
C25 H25B 0.970 ?
C26 C27 1.512(2) ?
C26 H26A 0.970 ?
C26 H26B 0.970 ?
C27 C28 1.512(2) ?
C28 C29 1.522(2) ?
C28 H28 0.980 ?
C29 C30 1.374(2) ?
C29 C34 1.381(2) ?
C30 C31 1.386(2) ?
C30 H30 0.930 ?
C31 C32 1.361(3) ?
C31 H31 0.930 ?
C32 C33 1.368(3) ?
C32 H32 0.930 ?
C33 C34 1.385(2) ?
C33 H33 0.930 ?
C34 H34 0.930 ?
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
N2 H2 N4 2_575 0.86 2.11 2.964(2) 175
C1 H1A O2 2_676 0.97 2.55 3.415(2) 148
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
C5 N1 C1 C2 -175.20(10)
C4 N1 C1 C2 -46.10(10)
N1 C1 C2 C6 161.50(10)
N1 C1 C2 C3 30.40(10)
C6 C2 C3 C19 106.80(10)
C1 C2 C3 C19 -124.50(10)
C6 C2 C3 C4 -135.20(10)
C1 C2 C3 C4 -6.50(10)
C6 C2 C3 S1 -11.4(2)
C1 C2 C3 S1 117.30(10)
C20 S1 C3 C19 6.70(10)
C20 S1 C3 C4 -113.20(10)
C20 S1 C3 C2 127.10(10)
C5 N1 C4 C18 -61.7(2)
C1 N1 C4 C18 169.40(10)
C5 N1 C4 C12 52.4(2)
C1 N1 C4 C12 -76.50(10)
C5 N1 C4 C3 169.90(10)
C1 N1 C4 C3 40.90(10)
C19 C3 C4 N1 97.10(10)
C2 C3 C4 N1 -19.60(10)
S1 C3 C4 N1 -146.60(10)
C19 C3 C4 C18 -27.2(2)
C2 C3 C4 C18 -143.90(10)
S1 C3 C4 C18 89.00(10)
C19 C3 C4 C12 -142.90(10)
C2 C3 C4 C12 100.50(10)
S1 C3 C4 C12 -26.60(10)
C1 C2 C6 C11 -56.8(2)
C3 C2 C6 C11 66.8(2)
C1 C2 C6 C7 119.5(2)
C3 C2 C6 C7 -116.9(2)
C11 C6 C7 C8 -0.3(3)
C2 C6 C7 C8 -176.7(2)
C6 C7 C8 C9 -0.3(3)
C7 C8 C9 C10 0.4(4)
C8 C9 C10 C11 0.0(3)
C7 C6 C11 C10 0.7(2)
C2 C6 C11 C10 177.0(2)
C9 C10 C11 C6 -0.5(3)
C13 N2 C12 O1 -177.20(10)
C13 N2 C12 C4 0.9(2)
N1 C4 C12 O1 56.7(2)
C18 C4 C12 O1 177.40(10)
C3 C4 C12 O1 -56.3(2)
N1 C4 C12 N2 -121.50(10)
C18 C4 C12 N2 -0.70(10)
C3 C4 C12 N2 125.60(10)
C12 N2 C13 C14 175.10(10)
C12 N2 C13 C18 -0.7(2)
C18 C13 C14 C15 0.9(2)
N2 C13 C14 C15 -174.5(2)
C13 C14 C15 C16 0.5(2)
C14 C15 C16 C17 -0.3(3)
C15 C16 C17 C18 -1.5(2)
C16 C17 C18 C13 2.9(2)
C16 C17 C18 C4 174.30(10)
C14 C13 C18 C17 -2.6(2)
N2 C13 C18 C17 173.50(10)
C14 C13 C18 C4 -176.00(10)
N2 C13 C18 C4 0.2(2)
N1 C4 C18 C17 -50.7(2)
C12 C4 C18 C17 -171.8(2)
C3 C4 C18 C17 68.3(2)
N1 C4 C18 C13 121.40(10)
C12 C4 C18 C13 0.30(10)
C3 C4 C18 C13 -119.60(10)
C20 N3 C19 O2 -176.60(10)
C28 N3 C19 O2 -2.6(2)
C20 N3 C19 C3 3.1(2)
C28 N3 C19 C3 177.10(10)
C4 C3 C19 O2 -66.5(2)
C2 C3 C19 O2 47.3(2)
S1 C3 C19 O2 173.00(10)
C4 C3 C19 N3 113.90(10)
C2 C3 C19 N3 -132.40(10)
S1 C3 C19 N3 -6.70(10)
C21 N4 C20 N3 1.7(2)
C21 N4 C20 S1 -178.60(10)
C19 N3 C20 N4 -177.80(10)
C28 N3 C20 N4 8.3(2)
C19 N3 C20 S1 2.40(10)
C28 N3 C20 S1 -171.50(10)
C3 S1 C20 N4 174.60(10)
C3 S1 C20 N3 -5.60(10)
C20 N4 C21 C27 -3.0(2)
C20 N4 C21 C22 178.50(10)
C27 C21 C22 C23 -60.1(2)
N4 C21 C22 C23 118.4(2)
C21 C22 C23 C24 77.3(2)
C22 C23 C24 C25 -62.6(3)
C23 C24 C25 C26 59.8(2)
C24 C25 C26 C27 -74.7(2)
N4 C21 C27 C28 -5.4(2)
C22 C21 C27 C28 173.00(10)
N4 C21 C27 C26 178.70(10)
C22 C21 C27 C26 -3.0(2)
C25 C26 C27 C21 64.3(2)
C25 C26 C27 C28 -111.9(2)
C19 N3 C28 C27 171.70(10)
C20 N3 C28 C27 -14.6(2)
C19 N3 C28 C29 -65.60(10)
C20 N3 C28 C29 108.20(10)
C21 C27 C28 N3 13.3(2)
C26 C27 C28 N3 -170.50(10)
C21 C27 C28 C29 -109.50(10)
C26 C27 C28 C29 66.80(10)
N3 C28 C29 C30 115.80(10)
C27 C28 C29 C30 -122.40(10)
N3 C28 C29 C34 -66.5(2)
C27 C28 C29 C34 55.3(2)
C34 C29 C30 C31 -0.6(2)
C28 C29 C30 C31 177.20(10)
C29 C30 C31 C32 -0.5(3)
C30 C31 C32 C33 1.2(3)
C31 C32 C33 C34 -1.0(3)
C30 C29 C34 C33 0.8(3)
C28 C29 C34 C33 -176.9(2)
C32 C33 C34 C29 -0.1(3)
