# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2006


data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'Hiroyuki Oka'
'Hiroshi Kouno'
'Hitoshi Tanaka'

_publ_contact_author_name        'Hiroyuki Oka'
_publ_contact_author_address     
;
2-1 Minamijosanjima-cho, Tokushima 770-8506, Japan
;
_publ_requested_journal          'Journal of Materials Chemistry'
_publ_section_title              
;
Synthesis and through-bond spin interaction of stable
1,3-phenylene-linked polyradical carrying nitroxides in the
p-conjugated main chain
;
_publ_contact_author_email       OKAH@OPT.TOKUSHIMA-U.AC.JP

data_1
_database_code_depnum_ccdc_archive 'CCDC 625419'

_audit_creation_method           SHELXL-97
_chemical_formula_moiety         'C31 H30 N O'
_chemical_formula_sum            'C31 H30 N O'
_chemical_formula_weight         432.56

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.0586(6)
_cell_length_b                   25.0054(11)
_cell_length_c                   9.3633(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.299(2)
_cell_angle_gamma                90.00
_cell_volume                     2458.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5850
_cell_measurement_theta_min      5.0
_cell_measurement_theta_max      67.4

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8351
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_process_details   '(Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.00
_diffrn_reflns_number            13178
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         67.49

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        67.49
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.067

_reflns_number_total             2141
_reflns_number_gt                1966
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Friedel reflections are merged because of a large su values
on the Flack parameter.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_chemical_absolute_configuration .
_refine_ls_number_reflns         2141
_refine_ls_number_parameters     300
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.0172(3) 0.89821(10) 1.0203(3) 0.0520(6) Uani 1 1 d . . .
C2 C 0.1336(3) 0.86191(10) 1.0591(3) 0.0527(6) Uani 1 1 d . . .
C3 C 0.1658(3) 0.83060(11) 0.9523(3) 0.0580(7) Uani 1 1 d . . .
C4 C 0.2726(3) 0.79753(13) 0.9933(4) 0.0682(8) Uani 1 1 d . . .
H4A H 0.2923 0.7771 0.9206 0.082 Uiso 1 1 calc R . .
C5 C 0.3489(3) 0.79505(13) 1.1400(4) 0.0682(8) Uani 1 1 d . . .
H5A H 0.4207 0.7733 1.1656 0.082 Uiso 1 1 calc R . .
C6 C 0.3204(3) 0.82476(11) 1.2523(3) 0.0594(7) Uani 1 1 d . . .
C7 C 0.2132(3) 0.85784(11) 1.2069(3) 0.0584(7) Uani 1 1 d . . .
H7A H 0.1939 0.8783 1.2798 0.070 Uiso 1 1 calc R . .
C8 C 0.3986(3) 0.82139(10) 1.4127(3) 0.0624(7) Uani 1 1 d . . .
C9 C 0.5280(3) 0.80908(14) 1.4565(4) 0.0748(9) Uani 1 1 d . . .
H9A H 0.5667 0.8018 1.3836 0.090 Uiso 1 1 calc R . .
C10 C 0.5994(4) 0.80761(16) 1.6068(5) 0.0895(11) Uani 1 1 d . . .
H10A H 0.6855 0.7991 1.6340 0.107 Uiso 1 1 calc R . .
C11 C 0.5451(4) 0.81844(18) 1.7163(5) 0.0936(12) Uani 1 1 d . . .
H11A H 0.5943 0.8179 1.8171 0.112 Uiso 1 1 calc R . .
C12 C 0.4176(4) 0.83008(15) 1.6763(4) 0.0861(10) Uani 1 1 d . . .
H12A H 0.3801 0.8372 1.7504 0.103 Uiso 1 1 calc R . .
C13 C 0.3447(3) 0.83125(12) 1.5267(4) 0.0705(8) Uani 1 1 d . . .
H13A H 0.2581 0.8387 1.5013 0.085 Uiso 1 1 calc R . .
C14 C -0.0530(3) 0.89886(11) 0.8510(3) 0.0536(6) Uani 1 1 d . . .
C15 C -0.0167(3) 0.86571(12) 0.7504(3) 0.0573(6) Uani 1 1 d . . .
C16 C -0.0840(3) 0.86638(13) 0.5971(3) 0.0688(8) Uani 1 1 d . . .
H16A H -0.0602 0.8437 0.5319 0.083 Uiso 1 1 calc R . .
C17 C -0.1858(3) 0.90062(13) 0.5416(3) 0.0708(8) Uani 1 1 d . . .
H17A H -0.2292 0.9013 0.4390 0.085 Uiso 1 1 calc R . .
C18 C -0.2244(3) 0.93428(12) 0.6381(3) 0.0605(7) Uani 1 1 d . . .
C19 C -0.1568(3) 0.93213(11) 0.7909(3) 0.0561(6) Uani 1 1 d . . .
H19A H -0.1826 0.9541 0.8560 0.067 Uiso 1 1 calc R . .
C20 C -0.3316(3) 0.97185(12) 0.5781(3) 0.0643(7) Uani 1 1 d . . .
C21 C -0.4377(4) 0.95728(17) 0.4589(5) 0.0951(12) Uani 1 1 d . . .
H21A H -0.4432 0.9229 0.4195 0.114 Uiso 1 1 calc R . .
C22 C -0.5344(5) 0.9931(2) 0.3988(6) 0.1124(16) Uani 1 1 d . . .
H22A H -0.6042 0.9828 0.3184 0.135 Uiso 1 1 calc R . .
C23 C -0.5298(4) 1.04374(18) 0.4549(5) 0.0980(13) Uani 1 1 d . . .
H23A H -0.5951 1.0679 0.4122 0.118 Uiso 1 1 calc R . .
C24 C -0.4282(4) 1.05844(16) 0.5747(6) 0.0965(12) Uani 1 1 d . . .
H24A H -0.4255 1.0924 0.6162 0.116 Uiso 1 1 calc R . .
C25 C -0.3290(4) 1.02290(14) 0.6347(4) 0.0810(9) Uani 1 1 d . . .
H25A H -0.2593 1.0337 0.7146 0.097 Uiso 1 1 calc R . .
C26 C 0.0581(3) 0.95585(11) 1.0739(3) 0.0560(6) Uani 1 1 d . . .
H26A H -0.0176 0.9780 1.0505 0.067 Uiso 1 1 calc R . .
H26B H 0.0959 0.9554 1.1824 0.067 Uiso 1 1 calc R . .
C27 C 0.1512(3) 0.98157(12) 1.0067(4) 0.0712(8) Uani 1 1 d . . .
H27A H 0.1170 0.9795 0.8979 0.085 Uiso 1 1 calc R . .
H27B H 0.2302 0.9615 1.0378 0.085 Uiso 1 1 calc R . .
C28 C 0.1796(4) 1.03957(13) 1.0518(5) 0.0863(10) Uani 1 1 d . . .
H28A H 0.2096 1.0423 1.1595 0.130 Uiso 1 1 calc R . .
H28B H 0.1035 1.0604 1.0128 0.130 Uiso 1 1 calc R . .
H28C H 0.2438 1.0527 1.0117 0.130 Uiso 1 1 calc R . .
C29 C -0.0750(3) 0.87836(11) 1.1034(3) 0.0571(6) Uani 1 1 d . . .
H29A H -0.0316 0.8805 1.2108 0.069 Uiso 1 1 calc R . .
H29B H -0.1470 0.9026 1.0806 0.069 Uiso 1 1 calc R . .
C30 C -0.1257(3) 0.82195(13) 1.0669(4) 0.0700(8) Uani 1 1 d . . .
H30A H -0.0547 0.7972 1.0913 0.084 Uiso 1 1 calc R . .
H30B H -0.1698 0.8193 0.9598 0.084 Uiso 1 1 calc R . .
C31 C -0.2162(4) 0.80589(17) 1.1524(5) 0.0949(12) Uani 1 1 d . . .
H31A H -0.2852 0.8310 1.1316 0.142 Uiso 1 1 calc R . .
H31B H -0.1712 0.8057 1.2583 0.142 Uiso 1 1 calc R . .
H31C H -0.2493 0.7708 1.1212 0.142 Uiso 1 1 calc R . .
N1 N 0.0877(2) 0.83116(10) 0.8011(3) 0.0635(6) Uani 1 1 d . . .
O1 O 0.1143(3) 0.79972(11) 0.7067(3) 0.0918(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0576(16) 0.0511(13) 0.0489(13) -0.0030(10) 0.0189(12) 0.0053(11)
C2 0.0563(17) 0.0481(13) 0.0558(15) -0.0025(10) 0.0207(13) 0.0012(11)
C3 0.0591(17) 0.0576(15) 0.0605(16) -0.0044(11) 0.0231(14) 0.0023(12)
C4 0.071(2) 0.0653(17) 0.0749(19) -0.0064(14) 0.0319(16) 0.0124(14)
C5 0.0603(19) 0.0656(17) 0.0794(19) 0.0012(15) 0.0231(16) 0.0122(14)
C6 0.0569(17) 0.0518(14) 0.0691(17) 0.0041(12) 0.0194(14) 0.0048(12)
C7 0.0645(18) 0.0533(14) 0.0581(16) -0.0011(11) 0.0204(14) 0.0049(12)
C8 0.0605(19) 0.0495(14) 0.0719(18) 0.0063(13) 0.0132(14) 0.0031(12)
C9 0.063(2) 0.0711(18) 0.084(2) 0.0069(16) 0.0144(17) 0.0040(15)
C10 0.062(2) 0.086(2) 0.100(3) 0.010(2) -0.004(2) 0.0060(18)
C11 0.084(3) 0.098(3) 0.078(2) 0.002(2) -0.005(2) 0.005(2)
C12 0.090(3) 0.090(2) 0.069(2) 0.0032(17) 0.0113(19) 0.011(2)
C13 0.070(2) 0.0677(17) 0.0690(18) 0.0067(14) 0.0149(16) 0.0108(15)
C14 0.0554(16) 0.0545(14) 0.0525(14) -0.0030(11) 0.0191(12) -0.0042(12)
C15 0.0557(16) 0.0615(15) 0.0556(15) -0.0054(11) 0.0186(13) -0.0016(12)
C16 0.072(2) 0.0775(19) 0.0573(17) -0.0136(14) 0.0206(15) -0.0027(15)
C17 0.069(2) 0.086(2) 0.0520(15) -0.0046(14) 0.0117(14) -0.0027(17)
C18 0.0593(18) 0.0628(16) 0.0573(15) 0.0028(12) 0.0154(13) -0.0056(13)
C19 0.0560(16) 0.0576(15) 0.0556(15) -0.0028(11) 0.0185(12) -0.0033(12)
C20 0.0590(18) 0.0670(17) 0.0631(16) 0.0101(13) 0.0139(14) -0.0052(14)
C21 0.084(3) 0.083(2) 0.093(3) -0.0061(19) -0.009(2) 0.002(2)
C22 0.087(3) 0.107(3) 0.112(3) 0.003(3) -0.014(3) 0.008(2)
C23 0.077(3) 0.095(3) 0.112(3) 0.036(2) 0.015(2) 0.012(2)
C24 0.088(3) 0.069(2) 0.124(3) 0.009(2) 0.022(3) 0.0075(19)
C25 0.071(2) 0.072(2) 0.089(2) 0.0024(17) 0.0091(17) -0.0033(16)
C26 0.0605(17) 0.0546(14) 0.0503(13) -0.0017(11) 0.0137(12) 0.0054(12)
C27 0.079(2) 0.0626(17) 0.0721(19) -0.0010(14) 0.0247(16) -0.0097(15)
C28 0.101(3) 0.0614(18) 0.090(2) 0.0027(17) 0.020(2) -0.0132(18)
C29 0.0621(17) 0.0585(15) 0.0554(15) 0.0000(11) 0.0251(13) 0.0057(12)
C30 0.072(2) 0.0665(17) 0.0760(19) 0.0003(14) 0.0298(16) -0.0059(15)
C31 0.103(3) 0.085(2) 0.112(3) 0.007(2) 0.056(3) -0.013(2)
N1 0.0634(16) 0.0699(15) 0.0603(14) -0.0124(11) 0.0238(12) 0.0048(11)
O1 0.0883(17) 0.1114(18) 0.0759(14) -0.0317(13) 0.0264(13) 0.0242(14)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.524(4) . ?
C1 C14 1.531(4) . ?
C1 C29 1.546(4) . ?
C1 C26 1.546(4) . ?
C2 C7 1.391(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.394(4) . ?
C3 N1 1.408(4) . ?
C4 C5 1.370(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.401(4) . ?
C5 H5A 0.9300 . ?
C6 C7 1.398(4) . ?
C6 C8 1.482(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.394(4) . ?
C8 C13 1.398(5) . ?
C9 C10 1.382(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.368(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.371(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.380(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C19 1.386(4) . ?
C14 C15 1.404(4) . ?
C15 C16 1.394(4) . ?
C15 N1 1.401(4) . ?
C16 C17 1.379(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.396(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.393(4) . ?
C18 C20 1.478(4) . ?
C19 H19A 0.9300 . ?
C20 C25 1.379(5) . ?
C20 C21 1.390(5) . ?
C21 C22 1.374(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.365(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.366(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.386(6) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.508(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.516(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.517(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.518(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N1 O1 1.284(3) . ?

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
C2 C1 C14 111.6(2) . . ?
C2 C1 C29 109.3(2) . . ?
C14 C1 C29 109.0(2) . . ?
C2 C1 C26 109.8(2) . . ?
C14 C1 C26 109.1(2) . . ?
C29 C1 C26 108.0(2) . . ?
C7 C2 C3 116.5(2) . . ?
C7 C2 C1 120.2(2) . . ?
C3 C2 C1 123.3(2) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 N1 118.8(2) . . ?
C2 C3 N1 120.0(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C7 C6 C5 117.0(3) . . ?
C7 C6 C8 120.7(2) . . ?
C5 C6 C8 122.2(3) . . ?
C2 C7 C6 123.8(2) . . ?
C2 C7 H7A 118.1 . . ?
C6 C7 H7A 118.1 . . ?
C9 C8 C13 117.3(3) . . ?
C9 C8 C6 121.9(3) . . ?
C13 C8 C6 120.8(3) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C8 121.2(3) . . ?
C12 C13 H13A 119.4 . . ?
C8 C13 H13A 119.4 . . ?
C19 C14 C15 117.2(2) . . ?
C19 C14 C1 120.8(2) . . ?
C15 C14 C1 122.0(2) . . ?
C16 C15 N1 118.2(2) . . ?
C16 C15 C14 120.7(3) . . ?
N1 C15 C14 121.0(2) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C19 C18 C17 117.8(3) . . ?
C19 C18 C20 121.5(3) . . ?
C17 C18 C20 120.6(3) . . ?
C14 C19 C18 123.3(2) . . ?
C14 C19 H19A 118.3 . . ?
C18 C19 H19A 118.3 . . ?
C25 C20 C21 117.5(3) . . ?
C25 C20 C18 121.7(3) . . ?
C21 C20 C18 120.8(3) . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 119.1(4) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C20 C25 C24 121.3(4) . . ?
C20 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C27 C26 C1 115.5(2) . . ?
C27 C26 H26A 108.4 . . ?
C1 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C1 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C28 113.6(3) . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C1 116.2(2) . . ?
C30 C29 H29A 108.2 . . ?
C1 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C1 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 112.7(3) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 N1 C15 119.2(2) . . ?
O1 N1 C3 119.1(2) . . ?
C15 N1 C3 121.8(2) . . ?

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
C14 C1 C2 C7 177.2(2) . . . . ?
C29 C1 C2 C7 -62.2(3) . . . . ?
C26 C1 C2 C7 56.1(3) . . . . ?
C14 C1 C2 C3 -4.0(3) . . . . ?
C29 C1 C2 C3 116.6(3) . . . . ?
C26 C1 C2 C3 -125.1(3) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 -179.3(3) . . . . ?
C7 C2 C3 N1 177.9(3) . . . . ?
C1 C2 C3 N1 -0.9(4) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
N1 C3 C4 C5 -178.4(3) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C4 C5 C6 C7 -1.6(5) . . . . ?
C4 C5 C6 C8 177.8(3) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
C1 C2 C7 C6 178.8(3) . . . . ?
C5 C6 C7 C2 1.1(4) . . . . ?
C8 C6 C7 C2 -178.3(3) . . . . ?
C7 C6 C8 C9 -152.0(3) . . . . ?
C5 C6 C8 C9 28.6(4) . . . . ?
C7 C6 C8 C13 27.1(4) . . . . ?
C5 C6 C8 C13 -152.3(3) . . . . ?
C13 C8 C9 C10 -0.9(5) . . . . ?
C6 C8 C9 C10 178.3(3) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C12 C13 C8 -0.8(6) . . . . ?
C9 C8 C13 C12 1.5(5) . . . . ?
C6 C8 C13 C12 -177.7(3) . . . . ?
C2 C1 C14 C19 -175.7(2) . . . . ?
C29 C1 C14 C19 63.5(3) . . . . ?
C26 C1 C14 C19 -54.2(3) . . . . ?
C2 C1 C14 C15 5.1(3) . . . . ?
C29 C1 C14 C15 -115.7(3) . . . . ?
C26 C1 C14 C15 126.6(3) . . . . ?
C19 C14 C15 C16 -0.5(4) . . . . ?
C1 C14 C15 C16 178.7(3) . . . . ?
C19 C14 C15 N1 179.4(3) . . . . ?
C1 C14 C15 N1 -1.3(4) . . . . ?
N1 C15 C16 C17 -178.6(3) . . . . ?
C14 C15 C16 C17 1.4(5) . . . . ?
C15 C16 C17 C18 -1.2(5) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C16 C17 C18 C20 178.6(3) . . . . ?
C15 C14 C19 C18 -0.5(4) . . . . ?
C1 C14 C19 C18 -179.8(2) . . . . ?
C17 C18 C19 C14 0.7(4) . . . . ?
C20 C18 C19 C14 -177.7(3) . . . . ?
C19 C18 C20 C25 37.8(4) . . . . ?
C17 C18 C20 C25 -140.5(3) . . . . ?
C19 C18 C20 C21 -144.1(3) . . . . ?
C17 C18 C20 C21 37.6(5) . . . . ?
C25 C20 C21 C22 1.3(6) . . . . ?
C18 C20 C21 C22 -176.9(4) . . . . ?
C20 C21 C22 C23 -0.6(8) . . . . ?
C21 C22 C23 C24 -1.2(8) . . . . ?
C22 C23 C24 C25 2.3(7) . . . . ?
C21 C20 C25 C24 -0.2(6) . . . . ?
C18 C20 C25 C24 178.0(4) . . . . ?
C23 C24 C25 C20 -1.6(7) . . . . ?
C2 C1 C26 C27 59.6(3) . . . . ?
C14 C1 C26 C27 -63.0(3) . . . . ?
C29 C1 C26 C27 178.7(2) . . . . ?
C1 C26 C27 C28 175.0(3) . . . . ?
C2 C1 C29 C30 -60.2(3) . . . . ?
C14 C1 C29 C30 62.0(3) . . . . ?
C26 C1 C29 C30 -179.6(3) . . . . ?
C1 C29 C30 C31 -179.6(3) . . . . ?
C16 C15 N1 O1 -3.2(4) . . . . ?
C14 C15 N1 O1 176.8(3) . . . . ?
C16 C15 N1 C3 175.7(3) . . . . ?
C14 C15 N1 C3 -4.3(4) . . . . ?
C4 C3 N1 O1 2.7(4) . . . . ?
C2 C3 N1 O1 -175.7(3) . . . . ?
C4 C3 N1 C15 -176.2(3) . . . . ?
C2 C3 N1 C15 5.4(4) . . . . ?