#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:02:11 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180369 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/38/7203839.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_7203839
loop_
_publ_author_name
'Clot, Olivier'
'Selmarten, Don'
'McNevin, Michael J.'
_publ_section_title
;
 Synthesis and characterization of amino-capped oligothiophene-based
 hole-transport materials
;
_journal_issue                   46
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4934
_journal_paper_doi               10.1039/b510826h
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'C36 H50 N2 S'
_chemical_formula_weight         542.84
_chemical_name_common            'DBAT 1'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.026(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.301(5)
_cell_length_b                   16.426(6)
_cell_length_c                   16.316(7)
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      31.28
_cell_measurement_theta_min      3.99
_cell_volume                     3256(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      155(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.1473
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18719
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9564
_exptl_absorpt_correction_T_min  0.9425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption correction applied
using SADABS (Blessing, R. H. Acta Crystallogr., Sect. A 1995, 51,
33-38)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cut
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0023(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7394
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0877
_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)+(0.1128P)²+1.3284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2592
_reflns_number_gt                4536
_reflns_number_total             7394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b510826h.txt
_cod_data_source_block           mjm134fm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7203839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.50505(7) 0.17876(5) 0.24226(4) 0.0328(2) Uani 1 1 d . A .
N1 N 0.3368(2) 0.31532(16) -0.29188(16) 0.0374(6) Uani 1 1 d . . .
N2 N 0.7074(2) 0.25219(16) 0.78288(16) 0.0390(7) Uani 1 1 d . . .
C1 C 0.3626(3) 0.29168(18) -0.20973(18) 0.0315(7) Uani 1 1 d . A .
C2 C 0.3358(3) 0.34037(19) -0.1447(2) 0.0389(8) Uani 1 1 d . . .
H2 H 0.3002 0.3912 -0.1573 0.047 Uiso 1 1 calc R A .
C3 C 0.3602(3) 0.3159(2) -0.0631(2) 0.0394(8) Uani 1 1 d . A .
H3 H 0.3406 0.3504 -0.0210 0.047 Uiso 1 1 calc R . .
C4 C 0.4128(3) 0.24206(18) -0.04003(18) 0.0319(7) Uani 1 1 d . . .
C5 C 0.4421(3) 0.19543(19) -0.10449(19) 0.0359(7) Uani 1 1 d . A .
H5 H 0.4793 0.1453 -0.0915 0.043 Uiso 1 1 calc R . .
C6 C 0.4192(3) 0.21921(19) -0.18655(19) 0.0352(7) Uani 1 1 d . . .
H6 H 0.4422 0.1858 -0.2281 0.042 Uiso 1 1 calc R A .
C7 C 0.4330(3) 0.2158(2) 0.04651(18) 0.0353(7) Uani 1 1 d . A .
H7 H 0.4310 0.2564 0.0877 0.042 Uiso 1 1 calc R . .
C8 C 0.4543(3) 0.13926(19) 0.07297(18) 0.0336(7) Uani 1 1 d . . .
H8 H 0.4539 0.0987 0.0315 0.040 Uiso 1 1 calc R A .
C9 C 0.4779(3) 0.11225(18) 0.15841(18) 0.0317(7) Uani 1 1 d . A .
C10 C 0.4851(3) 0.03358(19) 0.1861(2) 0.0378(7) Uani 1 1 d . . .
H10 H 0.4737 -0.0120 0.1498 0.045 Uiso 1 1 calc R A .
C11 C 0.2731(3) 0.38877(19) -0.3153(2) 0.0362(7) Uani 1 1 d . A .
H11A H 0.2194 0.3965 -0.2767 0.051 Uiso 1 1 calc R . .
H11B H 0.2312 0.3815 -0.3717 0.051 Uiso 1 1 calc R . .
C12 C 0.3434(3) 0.4644(2) -0.3141(2) 0.0403(8) Uani 1 1 d . . .
H12A H 0.3971 0.4569 -0.3527 0.056 Uiso 1 1 calc R A .
H12B H 0.3853 0.4718 -0.2576 0.056 Uiso 1 1 calc R . .
C13 C 0.2757(3) 0.5407(2) -0.3386(2) 0.0467(9) Uani 1 1 d . A .
H13A H 0.2349 0.5336 -0.3955 0.065 Uiso 1 1 calc R . .
H13B H 0.2209 0.5475 -0.3007 0.065 Uiso 1 1 calc R . .
C14 C 0.3457(3) 0.6171(2) -0.3359(3) 0.0520(9) Uani 1 1 d . . .
H14A H 0.3796 0.6280 -0.2785 0.073 Uiso 1 1 calc R A .
H14B H 0.2993 0.6634 -0.3571 0.073 Uiso 1 1 calc R . .
H14C H 0.4034 0.6094 -0.3703 0.073 Uiso 1 1 calc R . .
C15 C 0.3602(3) 0.2626(2) -0.3582(2) 0.0467(10) Uiso 0.652(7) 1 d P A 1
H15A H 0.4320 0.2350 -0.3426 0.065 Uiso 0.652(7) 1 calc PR A 1
H15B H 0.3616 0.2941 -0.4098 0.065 Uiso 0.652(7) 1 calc PR A 1
C16 C 0.2584(7) 0.1959(4) -0.3708(4) 0.0549(17) Uiso 0.652(7) 1 d P A 1
H16A H 0.2517 0.1708 -0.3166 0.077 Uiso 0.652(7) 1 calc PR A 1
H16B H 0.1884 0.2241 -0.3915 0.077 Uiso 0.652(7) 1 calc PR A 1
C17 C 0.2781(6) 0.1303(4) -0.4313(4) 0.0576(18) Uiso 0.652(7) 1 d P A 1
H17A H 0.2755 0.1546 -0.4870 0.081 Uiso 0.652(7) 1 calc PR A 1
H17B H 0.3525 0.1071 -0.4143 0.081 Uiso 0.652(7) 1 calc PR A 1
C18 C 0.1948(8) 0.0633(6) -0.4358(6) 0.090(3) Uiso 0.652(7) 1 d P A 1
H18A H 0.1942 0.0410 -0.3802 0.126 Uiso 0.652(7) 1 calc PR A 1
H18B H 0.2139 0.0202 -0.4726 0.126 Uiso 0.652(7) 1 calc PR A 1
H18C H 0.1217 0.0850 -0.4577 0.126 Uiso 0.652(7) 1 calc PR A 1
C15A C 0.3602(3) 0.2626(2) -0.3582(2) 0.0467(10) Uiso 0.35 1 d P A 2
H15C H 0.3440 0.2958 -0.4094 0.065 Uiso 0.348(7) 1 calc PR A 2
H15D H 0.4410 0.2548 -0.3481 0.065 Uiso 0.348(7) 1 calc PR A 2
C16A C 0.3154(14) 0.1843(9) -0.3805(9) 0.071(4) Uiso 0.348(7) 1 d P A 2
H16C H 0.3251 0.1484 -0.3311 0.100 Uiso 0.348(7) 1 calc PR A 2
H16D H 0.3548 0.1595 -0.4227 0.100 Uiso 0.348(7) 1 calc PR A 2
C17A C 0.2000(14) 0.1918(10) -0.4132(11) 0.085(5) Uiso 0.348(7) 1 d P A 2
H17C H 0.1903 0.2247 -0.4646 0.119 Uiso 0.348(7) 1 calc PR A 2
H17D H 0.1611 0.2193 -0.3722 0.119 Uiso 0.348(7) 1 calc PR A 2
C18A C 0.1499(12) 0.1021(8) -0.4327(8) 0.061(3) Uiso 0.348(7) 1 d P A 2
H18D H 0.1105 0.1002 -0.4897 0.086 Uiso 0.348(7) 1 calc PR A 2
H18E H 0.0990 0.0892 -0.3940 0.086 Uiso 0.348(7) 1 calc PR A 2
H18F H 0.2099 0.0622 -0.4263 0.086 Uiso 0.348(7) 1 calc PR A 2
C19 C 0.6745(3) 0.23495(19) 0.69988(19) 0.0341(7) Uani 1 1 d . . .
C20 C 0.6651(3) 0.2964(2) 0.6390(2) 0.0416(8) Uani 1 1 d . . .
H20 H 0.6819 0.3512 0.6548 0.050 Uiso 1 1 calc R . .
C21 C 0.6316(3) 0.2774(2) 0.55668(19) 0.0415(8) Uani 1 1 d . . .
H21 H 0.6272 0.3201 0.5170 0.050 Uiso 1 1 calc R . .
C22 C 0.6039(3) 0.19918(19) 0.52868(18) 0.0337(7) Uani 1 1 d . . .
C23 C 0.6131(3) 0.13828(18) 0.58901(18) 0.0341(7) Uani 1 1 d . . .
H23 H 0.5952 0.0838 0.5726 0.041 Uiso 1 1 calc R . .
C24 C 0.6476(3) 0.15513(19) 0.67224(18) 0.0351(7) Uani 1 1 d . . .
H24 H 0.6533 0.1120 0.7115 0.042 Uiso 1 1 calc R . .
C25 C 0.5716(3) 0.18373(19) 0.43998(19) 0.0349(7) Uani 1 1 d . . .
H25 H 0.5641 0.2303 0.4050 0.042 Uiso 1 1 calc R . .
C26 C 0.5514(3) 0.11152(19) 0.40215(18) 0.0341(7) Uani 1 1 d . A .
H26 H 0.5553 0.0646 0.4366 0.041 Uiso 1 1 calc R . .
C27 C 0.5241(3) 0.09883(18) 0.31328(19) 0.0333(7) Uani 1 1 d . . .
C28 C 0.5110(3) 0.02586(19) 0.27294(19) 0.0370(7) Uani 1 1 d . A .
H28 H 0.5187 -0.0251 0.3007 0.044 Uiso 1 1 calc R . .
C29 C 0.7398(3) 0.3339(2) 0.8099(2) 0.0388(8) Uani 1 1 d . . .
H29A H 0.7798 0.3590 0.7682 0.054 Uiso 1 1 calc R . .
H29B H 0.7917 0.3303 0.8627 0.054 Uiso 1 1 calc R . .
C30 C 0.6455(3) 0.3893(2) 0.8227(2) 0.0407(8) Uani 1 1 d . . .
H30A H 0.6097 0.3681 0.8686 0.057 Uiso 1 1 calc R . .
H30B H 0.5900 0.3901 0.7717 0.057 Uiso 1 1 calc R . .
C31 C 0.6874(3) 0.4754(2) 0.8432(3) 0.0537(10) Uani 1 1 d . . .
H31A H 0.7438 0.4733 0.8936 0.075 Uiso 1 1 calc R . .
H31B H 0.7238 0.4954 0.7970 0.075 Uiso 1 1 calc R . .
C32 C 0.6002(4) 0.5353(3) 0.8573(3) 0.0689(13) Uani 1 1 d . . .
H32A H 0.5452 0.5395 0.8071 0.097 Uiso 1 1 calc R . .
H32B H 0.6338 0.5887 0.8705 0.097 Uiso 1 1 calc R . .
H32C H 0.5645 0.5168 0.9037 0.097 Uiso 1 1 calc R . .
C33 C 0.7133(3) 0.1897(2) 0.8462(2) 0.0440(8) Uani 1 1 d . C .
H33A H 0.6542 0.1494 0.8291 0.053 Uiso 1 1 calc R . .
H33B H 0.6988 0.2151 0.8984 0.053 Uiso 1 1 calc R . .
C34 C 0.8212(4) 0.1455(3) 0.8634(3) 0.0724(13) Uani 1 1 d D . .
H34A H 0.8812 0.1840 0.8839 0.087 Uiso 1 1 calc R B 1
H34B H 0.8380 0.1198 0.8119 0.087 Uiso 1 1 calc R B 1
C35 C 0.8113(6) 0.0757(5) 0.9335(5) 0.122(3) Uiso 0.465(10) 1 d PD C 1
H35A H 0.7977 0.1030 0.9850 0.146 Uiso 0.465(10) 1 calc PR C 1
H35B H 0.7465 0.0412 0.9138 0.146 Uiso 0.465(10) 1 calc PR C 1
C36 C 0.9050(7) 0.0246(5) 0.9529(6) 0.057(3) Uiso 0.465(10) 1 d PD C 1
H36A H 0.8884 -0.0195 0.9894 0.080 Uiso 0.465(10) 1 calc PR C 1
H36B H 0.9671 0.0566 0.9811 0.080 Uiso 0.465(10) 1 calc PR C 1
H36C H 0.9242 0.0016 0.9017 0.080 Uiso 0.465(10) 1 calc PR C 1
C35A C 0.8113(6) 0.0757(5) 0.9335(5) 0.122(3) Uiso 0.54 1 d PD C 2
H35C H 0.8727 0.0798 0.9805 0.146 Uiso 0.535(10) 1 calc PR C 2
H35D H 0.7405 0.0800 0.9549 0.146 Uiso 0.535(10) 1 calc PR C 2
C36A C 0.8166(16) 0.0105(9) 0.8938(11) 0.174(8) Uiso 0.535(10) 1 d PD C 2
H36D H 0.8839 0.0104 0.8686 0.243 Uiso 0.535(10) 1 calc PR C 2
H36E H 0.7523 0.0063 0.8502 0.243 Uiso 0.535(10) 1 calc PR C 2
H36F H 0.8178 -0.0359 0.9317 0.243 Uiso 0.535(10) 1 calc PR C 2
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'
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S1 C27 92.23(15) . . ?
C1 N1 C15 120.9(3) . . ?
C1 N1 C11 121.2(3) . . ?
C15 N1 C11 117.4(3) . . ?
C19 N2 C29 120.9(3) . . ?
C19 N2 C33 121.9(3) . . ?
C29 N2 C33 117.3(3) . . ?
N1 C1 C6 121.9(3) . . ?
N1 C1 C2 121.7(3) . . ?
C6 C1 C2 116.4(3) . . ?
C3 C2 C1 121.4(3) . . ?
C2 C3 C4 122.3(3) . . ?
C5 C4 C3 115.9(3) . . ?
C5 C4 C7 122.8(3) . . ?
C3 C4 C7 121.2(3) . . ?
C6 C5 C4 122.6(3) . . ?
C5 C6 C1 121.3(3) . . ?
C8 C7 C4 125.7(3) . . ?
C7 C8 C9 126.6(3) . . ?
C10 C9 C8 126.9(3) . . ?
C10 C9 S1 109.8(2) . . ?
C8 C9 S1 123.3(2) . . ?
C9 C10 C28 114.2(3) . . ?
N1 C11 C12 113.2(3) . . ?
C11 C12 C13 112.6(3) . . ?
C14 C13 C12 112.8(3) . . ?
N1 C15 C16 104.7(3) . . ?
C17 C16 C15 111.1(5) . . ?
C18 C17 C16 112.3(6) . . ?
C16A C17A C18A 108.6(12) . . ?
N2 C19 C20 121.6(3) . . ?
N2 C19 C24 121.5(3) . . ?
C20 C19 C24 116.9(3) . . ?
C21 C20 C19 120.3(3) . . ?
C20 C21 C22 123.4(3) . . ?
C21 C22 C23 116.3(3) . . ?
C21 C22 C25 120.1(3) . . ?
C23 C22 C25 123.6(3) . . ?
C24 C23 C22 121.8(3) . . ?
C23 C24 C19 121.3(3) . . ?
C26 C25 C22 127.6(3) . . ?
C25 C26 C27 125.7(3) . . ?
C28 C27 C26 126.8(3) . . ?
C28 C27 S1 110.3(2) . . ?
C26 C27 S1 122.8(2) . . ?
C27 C28 C10 113.4(3) . . ?
N2 C29 C30 114.7(3) . . ?
C29 C30 C31 110.3(3) . . ?
C32 C31 C30 114.6(3) . . ?
N2 C33 C34 114.8(3) . . ?
C33 C34 C35 107.9(4) . . ?
C36 C35 C34 115.0(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C9 1.742(3) . ?
S1 C27 1.742(3) . ?
N1 C1 1.384(4) . ?
N1 C15 1.450(4) . ?
N1 C11 1.457(4) . ?
N2 C19 1.381(4) . ?
N2 C29 1.450(4) . ?
N2 C33 1.451(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.408(4) . ?
C2 C3 1.378(5) . ?
C3 C4 1.397(4) . ?
C4 C5 1.394(4) . ?
C4 C7 1.460(4) . ?
C5 C6 1.381(4) . ?
C7 C8 1.341(4) . ?
C8 C9 1.448(4) . ?
C9 C10 1.367(4) . ?
C10 C28 1.409(4) . ?
C11 C12 1.512(4) . ?
C12 C13 1.524(4) . ?
C13 C14 1.520(5) . ?
C15 C16 1.652(8) . ?
C16 C17 1.506(9) . ?
C17 C18 1.497(11) . ?
C16A C17A 1.44(2) . ?
C17A C18A 1.61(2) . ?
C19 C20 1.408(4) . ?
C19 C24 1.409(4) . ?
C20 C21 1.378(5) . ?
C21 C22 1.388(4) . ?
C22 C23 1.396(4) . ?
C22 C25 1.462(4) . ?
C23 C24 1.386(4) . ?
C25 C26 1.342(4) . ?
C26 C27 1.451(4) . ?
C27 C28 1.365(4) . ?
C29 C30 1.514(5) . ?
C30 C31 1.525(5) . ?
C31 C32 1.500(5) . ?
C33 C34 1.500(6) . ?
C34 C35 1.637(8) . ?
C35 C36 1.421(10) . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 N1 C1 C6 4.8(5) . . . . ?
C11 N1 C1 C6 176.9(3) . . . . ?
C15 N1 C1 C2 -177.0(3) . . . . ?
C11 N1 C1 C2 -4.9(5) . . . . ?
N1 C1 C2 C3 179.0(3) . . . . ?
C6 C1 C2 C3 -2.7(5) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
C2 C3 C4 C7 -177.1(3) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C7 C4 C5 C6 177.6(3) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
N1 C1 C6 C5 -178.5(3) . . . . ?
C2 C1 C6 C5 3.2(5) . . . . ?
C5 C4 C7 C8 -18.0(5) . . . . ?
C3 C4 C7 C8 160.8(3) . . . . ?
C4 C7 C8 C9 178.0(3) . . . . ?
C7 C8 C9 C10 170.6(3) . . . . ?
C7 C8 C9 S1 -11.1(5) . . . . ?
C27 S1 C9 C10 -0.7(3) . . . . ?
C27 S1 C9 C8 -179.2(3) . . . . ?
C8 C9 C10 C28 179.0(3) . . . . ?
S1 C9 C10 C28 0.5(4) . . . . ?
C1 N1 C11 C12 87.8(4) . . . . ?
C15 N1 C11 C12 -99.8(3) . . . . ?
N1 C11 C12 C13 180.0(3) . . . . ?
C11 C12 C13 C14 178.9(3) . . . . ?
C1 N1 C15 C16 80.1(4) . . . . ?
C11 N1 C15 C16 -92.3(4) . . . . ?
N1 C15 C16 C17 -173.3(5) . . . . ?
C15 C16 C17 C18 172.8(6) . . . . ?
C29 N2 C19 C20 -3.7(5) . . . . ?
C33 N2 C19 C20 177.7(3) . . . . ?
C29 N2 C19 C24 177.0(3) . . . . ?
C33 N2 C19 C24 -1.7(5) . . . . ?
N2 C19 C20 C21 -179.7(3) . . . . ?
C24 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C22 1.0(6) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C20 C21 C22 C25 -178.5(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C25 C22 C23 C24 177.7(3) . . . . ?
C22 C23 C24 C19 0.4(5) . . . . ?
N2 C19 C24 C23 179.0(3) . . . . ?
C20 C19 C24 C23 -0.3(5) . . . . ?
C21 C22 C25 C26 174.0(3) . . . . ?
C23 C22 C25 C26 -3.5(5) . . . . ?
C22 C25 C26 C27 -177.2(3) . . . . ?
C25 C26 C27 C28 174.9(3) . . . . ?
C25 C26 C27 S1 -4.2(5) . . . . ?
C9 S1 C27 C28 0.7(3) . . . . ?
C9 S1 C27 C26 179.9(3) . . . . ?
C26 C27 C28 C10 -179.7(3) . . . . ?
S1 C27 C28 C10 -0.5(4) . . . . ?
C9 C10 C28 C27 0.0(4) . . . . ?
C19 N2 C29 C30 84.9(4) . . . . ?
C33 N2 C29 C30 -96.4(4) . . . . ?
N2 C29 C30 C31 -174.8(3) . . . . ?
C29 C30 C31 C32 -179.8(3) . . . . ?
C19 N2 C33 C34 88.3(4) . . . . ?
C29 N2 C33 C34 -90.5(4) . . . . ?
N2 C33 C34 C35 -178.1(4) . . . . ?
C33 C34 C35 C36 176.2(6) . . . . ?
