#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/99/2229925.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_2229925
loop_
_publ_author_name
'Neuba, Adam'
'Flörke, Ulrich'
'Henkel, Gerald'
_publ_section_title
;
 N-[Bis(dimethylamino)methylidene]-2-[(triphenylmethyl)sulfanyl]ethanaminium
 hexafluorophosphate
;
_journal_coeditor_code           BT5504
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1238
_journal_page_last               o1239
_journal_paper_doi               10.1107/S1600536811014929
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H32 N3 S + , P F6 -'
_chemical_formula_moiety         'C26 H32 N3 S +, P F6 -'
_chemical_formula_sum            'C26 H32 F6 N3 P S'
_chemical_formula_weight         563.58
_chemical_name_systematic
;
N-[Bis(dimethylamino)methylidene]-
2-[(triphenylmethyl)sulfanyl]ethanaminium hexafluorophosphate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                96.532(3)
_cell_angle_beta                 100.225(4)
_cell_angle_gamma                108.053(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0111(14)
_cell_length_b                   9.1376(15)
_cell_length_c                   17.564(3)
_cell_measurement_reflns_used    786
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.39
_cell_volume                     1331.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11922
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9391
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0445P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                4547
_reflns_number_total             6281
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5504.cif
_cod_data_source_block           I
_cod_database_code               2229925
_cod_database_fobs_code          2229925
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.77994(6) 0.61888(5) 0.29140(3) 0.02002(12) Uani d . 1 1 . .
N N1 0.6327(2) 0.89606(18) 0.43688(9) 0.0242(4) Uani d . 1 1 . .
H H1A 0.6289 0.8850 0.4857 0.029 Uiso calc R 1 1 . .
N N2 0.7383(2) 1.16512(18) 0.47245(9) 0.0253(4) Uani d . 1 1 . .
N N3 0.5695(2) 1.05179(18) 0.34970(9) 0.0252(4) Uani d . 1 1 . .
C C1 0.6470(2) 1.0380(2) 0.41911(10) 0.0211(4) Uani d . 1 1 . .
C C2 0.7029(3) 1.3121(2) 0.47981(13) 0.0378(6) Uani d . 1 1 . .
H H2A 0.7840 1.3922 0.4625 0.057 Uiso calc R 1 1 . .
H H2B 0.7042 1.3471 0.5348 0.057 Uiso calc R 1 1 . .
H H2C 0.5969 1.2948 0.4470 0.057 Uiso calc R 1 1 . .
C C3 0.8710(3) 1.1626(3) 0.53285(12) 0.0338(5) Uani d . 1 1 . .
H H3A 0.8341 1.1432 0.5812 0.051 Uiso calc R 1 1 . .
H H3B 0.9578 1.2636 0.5434 0.051 Uiso calc R 1 1 . .
H H3C 0.9102 1.0792 0.5145 0.051 Uiso calc R 1 1 . .
C C4 0.6343(3) 1.1837(3) 0.31065(13) 0.0407(6) Uani d . 1 1 . .
H H4A 0.5737 1.2556 0.3145 0.061 Uiso calc R 1 1 . .
H H4B 0.6252 1.1443 0.2551 0.061 Uiso calc R 1 1 . .
H H4C 0.7473 1.2390 0.3362 0.061 Uiso calc R 1 1 . .
C C5 0.4191(3) 0.9342(3) 0.30549(12) 0.0350(5) Uani d . 1 1 . .
H H5A 0.4396 0.8717 0.2619 0.052 Uiso calc R 1 1 . .
H H5B 0.3447 0.9862 0.2845 0.052 Uiso calc R 1 1 . .
H H5C 0.3720 0.8657 0.3403 0.052 Uiso calc R 1 1 . .
C C6 0.6227(2) 0.7568(2) 0.38190(11) 0.0245(4) Uani d . 1 1 . .
H H6A 0.5129 0.7109 0.3485 0.029 Uiso calc R 1 1 . .
H H6B 0.6430 0.6775 0.4124 0.029 Uiso calc R 1 1 . .
C C7 0.7419(2) 0.7943(2) 0.32952(11) 0.0207(4) Uani d . 1 1 . .
H H7A 0.8437 0.8738 0.3601 0.025 Uiso calc R 1 1 . .
H H7B 0.6989 0.8384 0.2852 0.025 Uiso calc R 1 1 . .
C C8 0.7037(2) 0.5855(2) 0.18294(10) 0.0173(4) Uani d . 1 1 . .
C C11 0.6980(2) 0.4160(2) 0.15696(10) 0.0177(4) Uani d . 1 1 . .
C C12 0.8390(2) 0.3816(2) 0.17641(11) 0.0226(4) Uani d . 1 1 . .
H H12A 0.9333 0.4611 0.2068 0.027 Uiso calc R 1 1 . .
C C13 0.8442(2) 0.2340(2) 0.15229(12) 0.0269(4) Uani d . 1 1 . .
H H13A 0.9412 0.2127 0.1664 0.032 Uiso calc R 1 1 . .
C C14 0.7079(3) 0.1177(2) 0.10767(11) 0.0270(5) Uani d . 1 1 . .
H H14A 0.7109 0.0164 0.0906 0.032 Uiso calc R 1 1 . .
C C15 0.5672(3) 0.1497(2) 0.08807(11) 0.0266(4) Uani d . 1 1 . .
H H15A 0.4732 0.0697 0.0578 0.032 Uiso calc R 1 1 . .
C C16 0.5622(2) 0.2984(2) 0.11234(11) 0.0220(4) Uani d . 1 1 . .
H H16A 0.4649 0.3192 0.0982 0.026 Uiso calc R 1 1 . .
C C21 0.5359(2) 0.5994(2) 0.16573(10) 0.0172(4) Uani d . 1 1 . .
C C22 0.4204(2) 0.5180(2) 0.20308(10) 0.0206(4) Uani d . 1 1 . .
H H22A 0.4475 0.4567 0.2399 0.025 Uiso calc R 1 1 . .
C C23 0.2669(2) 0.5248(2) 0.18760(11) 0.0230(4) Uani d . 1 1 . .
H H23A 0.1900 0.4685 0.2138 0.028 Uiso calc R 1 1 . .
C C24 0.2246(2) 0.6135(2) 0.13396(11) 0.0237(4) Uani d . 1 1 . .
H H24A 0.1192 0.6181 0.1233 0.028 Uiso calc R 1 1 . .
C C25 0.3372(2) 0.6948(2) 0.09638(11) 0.0235(4) Uani d . 1 1 . .
H H25A 0.3092 0.7558 0.0596 0.028 Uiso calc R 1 1 . .
C C26 0.4920(2) 0.6881(2) 0.11204(11) 0.0208(4) Uani d . 1 1 . .
H H26A 0.5686 0.7448 0.0858 0.025 Uiso calc R 1 1 . .
C C31 0.8208(2) 0.6940(2) 0.14281(10) 0.0183(4) Uani d . 1 1 . .
C C32 0.8071(2) 0.6503(2) 0.06202(11) 0.0231(4) Uani d . 1 1 . .
H H32A 0.7257 0.5565 0.0338 0.028 Uiso calc R 1 1 . .
C C33 0.9100(2) 0.7415(2) 0.02285(11) 0.0268(4) Uani d . 1 1 . .
H H33A 0.8989 0.7100 -0.0319 0.032 Uiso calc R 1 1 . .
C C34 1.0294(2) 0.8785(2) 0.06290(12) 0.0259(4) Uani d . 1 1 . .
H H34A 1.1011 0.9406 0.0361 0.031 Uiso calc R 1 1 . .
C C35 1.0432(2) 0.9240(2) 0.14238(12) 0.0252(4) Uani d . 1 1 . .
H H35A 1.1240 1.0185 0.1701 0.030 Uiso calc R 1 1 . .
C C36 0.9401(2) 0.8329(2) 0.18186(11) 0.0216(4) Uani d . 1 1 . .
H H36A 0.9512 0.8658 0.2365 0.026 Uiso calc R 1 1 . .
P P1 0.19146(7) 0.27386(6) 0.37421(3) 0.02543(13) Uani d . 1 1 . .
F F1 0.02793(18) 0.13314(18) 0.35865(10) 0.0699(5) Uani d . 1 1 . .
F F2 0.20703(19) 0.22909(16) 0.28687(7) 0.0526(4) Uani d . 1 1 . .
F F3 0.35707(17) 0.41217(16) 0.39103(9) 0.0547(4) Uani d . 1 1 . .
F F4 0.10033(18) 0.38923(16) 0.34893(8) 0.0531(4) Uani d . 1 1 . .
F F5 0.18070(19) 0.31694(17) 0.46304(8) 0.0524(4) Uani d . 1 1 . .
F F6 0.28644(18) 0.15713(16) 0.40077(7) 0.0472(4) Uani d . 1 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C7 S1 C8 . . 105.13(8) ?
C1 N1 C6 . . 125.84(15) ?
C1 N1 H1A . . 117.1 ?
C6 N1 H1A . . 117.1 ?
C1 N2 C3 . . 122.00(16) ?
C1 N2 C2 . . 122.76(17) ?
C3 N2 C2 . . 114.95(16) ?
C1 N3 C5 . . 122.70(17) ?
C1 N3 C4 . . 121.96(18) ?
C5 N3 C4 . . 115.28(17) ?
N3 C1 N2 . . 120.65(17) ?
N3 C1 N1 . . 120.34(17) ?
N2 C1 N1 . . 119.01(17) ?
N2 C2 H2A . . 109.5 ?
N2 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
N2 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N2 C3 H3A . . 109.5 ?
N2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
N2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
N3 C4 H4A . . 109.5 ?
N3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
N3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N3 C5 H5A . . 109.5 ?
N3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
N3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N1 C6 C7 . . 112.59(15) ?
N1 C6 H6A . . 109.1 ?
C7 C6 H6A . . 109.1 ?
N1 C6 H6B . . 109.1 ?
C7 C6 H6B . . 109.1 ?
H6A C6 H6B . . 107.8 ?
C6 C7 S1 . . 110.58(12) ?
C6 C7 H7A . . 109.5 ?
S1 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
S1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.1 ?
C21 C8 C31 . . 112.93(14) ?
C21 C8 C11 . . 111.65(14) ?
C31 C8 C11 . . 108.14(14) ?
C21 C8 S1 . . 108.93(12) ?
C31 C8 S1 . . 112.31(12) ?
C11 C8 S1 . . 102.41(11) ?
C16 C11 C12 . . 118.30(16) ?
C16 C11 C8 . . 123.45(16) ?
C12 C11 C8 . . 118.19(16) ?
C13 C12 C11 . . 121.31(18) ?
C13 C12 H12A . . 119.3 ?
C11 C12 H12A . . 119.3 ?
C14 C13 C12 . . 119.82(18) ?
C14 C13 H13A . . 120.1 ?
C12 C13 H13A . . 120.1 ?
C15 C14 C13 . . 119.59(17) ?
C15 C14 H14A . . 120.2 ?
C13 C14 H14A . . 120.2 ?
C14 C15 C16 . . 120.53(18) ?
C14 C15 H15A . . 119.7 ?
C16 C15 H15A . . 119.7 ?
C11 C16 C15 . . 120.46(18) ?
C11 C16 H16A . . 119.8 ?
C15 C16 H16A . . 119.8 ?
C22 C21 C26 . . 117.89(17) ?
C22 C21 C8 . . 119.67(15) ?
C26 C21 C8 . . 122.42(17) ?
C23 C22 C21 . . 121.25(17) ?
C23 C22 H22A . . 119.4 ?
C21 C22 H22A . . 119.4 ?
C22 C23 C24 . . 120.33(18) ?
C22 C23 H23A . . 119.8 ?
C24 C23 H23A . . 119.8 ?
C25 C24 C23 . . 119.29(18) ?
C25 C24 H24A . . 120.4 ?
C23 C24 H24A . . 120.4 ?
C24 C25 C26 . . 120.40(17) ?
C24 C25 H25A . . 119.8 ?
C26 C25 H25A . . 119.8 ?
C21 C26 C25 . . 120.84(18) ?
C21 C26 H26A . . 119.6 ?
C25 C26 H26A . . 119.6 ?
C36 C31 C32 . . 117.81(17) ?
C36 C31 C8 . . 123.97(16) ?
C32 C31 C8 . . 118.22(16) ?
C33 C32 C31 . . 121.00(18) ?
C33 C32 H32A . . 119.5 ?
C31 C32 H32A . . 119.5 ?
C32 C33 C34 . . 120.39(18) ?
C32 C33 H33A . . 119.8 ?
C34 C33 H33A . . 119.8 ?
C35 C34 C33 . . 119.25(18) ?
C35 C34 H34A . . 120.4 ?
C33 C34 H34A . . 120.4 ?
C34 C35 C36 . . 120.53(18) ?
C34 C35 H35A . . 119.7 ?
C36 C35 H35A . . 119.7 ?
C35 C36 C31 . . 121.02(18) ?
C35 C36 H36A . . 119.5 ?
C31 C36 H36A . . 119.5 ?
F4 P1 F3 . . 90.03(8) ?
F4 P1 F1 . . 91.33(9) ?
F3 P1 F1 . . 178.58(9) ?
F4 P1 F2 . . 91.47(8) ?
F3 P1 F2 . . 89.85(8) ?
F1 P1 F2 . . 90.54(9) ?
F4 P1 F5 . . 90.31(8) ?
F3 P1 F5 . . 89.46(8) ?
F1 P1 F5 . . 90.11(9) ?
F2 P1 F5 . . 178.08(8) ?
F4 P1 F6 . . 179.38(9) ?
F3 P1 F6 . . 89.43(8) ?
F1 P1 F6 . . 89.21(9) ?
F2 P1 F6 . . 88.82(7) ?
F5 P1 F6 . . 89.39(7) ?
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 C7 . 1.8202(17) ?
S1 C8 . 1.8620(18) ?
N1 C1 . 1.341(2) ?
N1 C6 . 1.476(2) ?
N1 H1A . 0.8800 ?
N2 C1 . 1.338(2) ?
N2 C3 . 1.459(3) ?
N2 C2 . 1.470(2) ?
N3 C1 . 1.333(2) ?
N3 C5 . 1.459(3) ?
N3 C4 . 1.469(3) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C6 C7 . 1.521(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C21 . 1.537(2) ?
C8 C31 . 1.538(2) ?
C8 C11 . 1.546(2) ?
C11 C16 . 1.386(3) ?
C11 C12 . 1.396(3) ?
C12 C13 . 1.385(2) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.383(3) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.381(3) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.394(2) ?
C15 H15A . 0.9500 ?
C16 H16A . 0.9500 ?
C21 C22 . 1.393(3) ?
C21 C26 . 1.394(2) ?
C22 C23 . 1.384(3) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.388(3) ?
C23 H23A . 0.9500 ?
C24 C25 . 1.378(3) ?
C24 H24A . 0.9500 ?
C25 C26 . 1.395(3) ?
C25 H25A . 0.9500 ?
C26 H26A . 0.9500 ?
C31 C36 . 1.390(2) ?
C31 C32 . 1.402(2) ?
C32 C33 . 1.381(3) ?
C32 H32A . 0.9500 ?
C33 C34 . 1.384(3) ?
C33 H33A . 0.9500 ?
C34 C35 . 1.383(3) ?
C34 H34A . 0.9500 ?
C35 C36 . 1.385(3) ?
C35 H35A . 0.9500 ?
C36 H36A . 0.9500 ?
P1 F4 . 1.5801(13) ?
P1 F3 . 1.5814(14) ?
P1 F1 . 1.5819(15) ?
P1 F2 . 1.5842(13) ?
P1 F5 . 1.5924(13) ?
P1 F6 . 1.6202(13) ?
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
N1 H1A F6 2_666 0.8800 2.1300 2.949(2) 155.00 yes
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
C5 N3 C1 N2 . . . . -150.95(18) ?
C4 N3 C1 N2 . . . . 32.1(3) ?
C5 N3 C1 N1 . . . . 28.1(3) ?
C4 N3 C1 N1 . . . . -148.85(18) ?
C3 N2 C1 N3 . . . . -154.99(18) ?
C2 N2 C1 N3 . . . . 31.5(3) ?
C3 N2 C1 N1 . . . . 25.9(3) ?
C2 N2 C1 N1 . . . . -147.63(19) ?
C6 N1 C1 N3 . . . . 37.8(3) ?
C6 N1 C1 N2 . . . . -143.12(19) ?
C1 N1 C6 C7 . . . . 43.2(3) ?
N1 C6 C7 S1 . . . . 158.36(13) ?
C8 S1 C7 C6 . . . . 115.92(14) ?
C7 S1 C8 C21 . . . . -47.42(14) ?
C7 S1 C8 C31 . . . . 78.45(13) ?
C7 S1 C8 C11 . . . . -165.77(12) ?
C21 C8 C11 C16 . . . . 9.8(2) ?
C31 C8 C11 C16 . . . . -115.03(19) ?
S1 C8 C11 C16 . . . . 126.21(16) ?
C21 C8 C11 C12 . . . . -173.28(15) ?
C31 C8 C11 C12 . . . . 61.9(2) ?
S1 C8 C11 C12 . . . . -56.87(18) ?
C16 C11 C12 C13 . . . . -0.3(3) ?
C8 C11 C12 C13 . . . . -177.34(17) ?
C11 C12 C13 C14 . . . . 0.4(3) ?
C12 C13 C14 C15 . . . . -0.5(3) ?
C13 C14 C15 C16 . . . . 0.5(3) ?
C12 C11 C16 C15 . . . . 0.3(3) ?
C8 C11 C16 C15 . . . . 177.21(17) ?
C14 C15 C16 C11 . . . . -0.4(3) ?
C31 C8 C21 C22 . . . . -174.76(15) ?
C11 C8 C21 C22 . . . . 63.1(2) ?
S1 C8 C21 C22 . . . . -49.25(19) ?
C31 C8 C21 C26 . . . . 6.9(2) ?
C11 C8 C21 C26 . . . . -115.21(18) ?
S1 C8 C21 C26 . . . . 132.42(15) ?
C26 C21 C22 C23 . . . . 0.0(3) ?
C8 C21 C22 C23 . . . . -178.44(16) ?
C21 C22 C23 C24 . . . . 0.1(3) ?
C22 C23 C24 C25 . . . . -0.1(3) ?
C23 C24 C25 C26 . . . . 0.0(3) ?
C22 C21 C26 C25 . . . . 0.0(3) ?
C8 C21 C26 C25 . . . . 178.32(16) ?
C24 C25 C26 C21 . . . . 0.1(3) ?
C21 C8 C31 C36 . . . . 103.47(19) ?
C11 C8 C31 C36 . . . . -132.46(17) ?
S1 C8 C31 C36 . . . . -20.2(2) ?
C21 C8 C31 C32 . . . . -76.83(19) ?
C11 C8 C31 C32 . . . . 47.2(2) ?
S1 C8 C31 C32 . . . . 159.51(14) ?
C36 C31 C32 C33 . . . . 0.7(3) ?
C8 C31 C32 C33 . . . . -179.02(16) ?
C31 C32 C33 C34 . . . . 0.1(3) ?
C32 C33 C34 C35 . . . . -0.8(3) ?
C33 C34 C35 C36 . . . . 0.8(3) ?
C34 C35 C36 C31 . . . . 0.0(3) ?
C32 C31 C36 C35 . . . . -0.7(3) ?
C8 C31 C36 C35 . . . . 178.97(16) ?
