#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/15/2221542.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_2221542
loop_
_publ_author_name
'Seshadri, P. R.'
'Balakrishnan, B.'
'Ilangovan, K.'
'Purushothaman, S.'
'Raghunathan, R.'
_publ_section_title
2⁴,4,8-Trioxa-2¹-aza-1,3,6(1,2)-tribenzena-2(2,3)-bicyclo[3.3.0]octanacyclooctaphane
_journal_coeditor_code           WN2311
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o670
_journal_paper_doi               10.1107/S160053680900720X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C26 H25 N O3'
_chemical_formula_moiety         'C26 H25 N O3'
_chemical_formula_sum            'C26 H25 N O3'
_chemical_formula_weight         399.47
_chemical_name_common
;
1,6-Dioxa[6.2]orthocyclophane-[13,14]pyrrolo[2,1-b]oxazole
;
_chemical_name_systematic
;
2⁴,4,8-Trioxa-2¹-aza-1,3,6(1,2)-tribenzena-2(2,3)-
bicyclo[3.3.0]octanacyclooctaphane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.1942(7)
_cell_length_b                   8.3992(2)
_cell_length_c                   16.0323(4)
_cell_measurement_reflns_used    4735
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      1.33
_cell_volume                     4116.70(17)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Kappa APEXII 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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22005
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0585
_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)+(0.1118P)²+1.2039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.2132
_reflns_number_gt                2790
_reflns_number_total             5004
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2311.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     C2/c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221542
_cod_database_fobs_code          2221542
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O O1 0.20831(5) 1.12120(17) 0.44961(9) 0.0625(4) Uani d . 1 . .
O O2 0.14559(5) 0.87432(17) 0.35663(10) 0.0594(4) Uani d . 1 . .
O O3 0.11764(7) 1.3961(2) 0.32924(11) 0.0843(6) Uani d . 1 . .
N N1 0.06599(6) 1.2386(2) 0.24650(12) 0.0645(5) Uani d . 1 . .
C C1 0.21940(7) 0.7919(3) 0.37217(15) 0.0599(6) Uani d . 1 . .
C C2 0.22911(10) 0.7010(3) 0.30588(17) 0.0781(8) Uani d . 1 . .
H H2 0.2090 0.6262 0.2794 0.094 Uiso calc R 1 . .
C C3 0.26785(11) 0.7196(4) 0.27879(19) 0.0905(9) Uani d . 1 . .
H H3 0.2739 0.6577 0.2345 0.109 Uiso calc R 1 . .
C C4 0.29724(11) 0.8295(4) 0.3174(2) 0.0923(9) Uani d . 1 . .
H H4 0.3236 0.8419 0.2993 0.111 Uiso calc R 1 . .
C C5 0.28860(8) 0.9222(3) 0.38261(18) 0.0752(7) Uani d . 1 . .
H H5 0.3090 0.9971 0.4081 0.090 Uiso calc R 1 . .
C C6 0.24927(8) 0.9047(3) 0.41087(15) 0.0607(6) Uani d . 1 . .
C C7 0.24064(8) 1.0041(3) 0.48294(15) 0.0668(6) Uani d . 1 . .
H H7A 0.2302 0.9376 0.5242 0.080 Uiso calc R 1 . .
H H7B 0.2674 1.0560 0.5112 0.080 Uiso calc R 1 . .
C C8 0.17635(7) 1.1527(2) 0.49412(13) 0.0527(5) Uani d . 1 . .
C C9 0.18214(9) 1.1313(3) 0.58168(14) 0.0665(6) Uani d . 1 . .
H H9 0.2089 1.0964 0.6125 0.080 Uiso calc R 1 . .
C C10 0.14848(10) 1.1616(3) 0.62241(16) 0.0745(7) Uani d . 1 . .
H H10 0.1523 1.1456 0.6808 0.089 Uiso calc R 1 . .
C C11 0.10922(10) 1.2155(3) 0.57754(17) 0.0774(7) Uani d . 1 . .
H H11 0.0862 1.2343 0.6052 0.093 Uiso calc R 1 . .
C C12 0.10395(8) 1.2421(3) 0.49096(16) 0.0704(7) Uani d . 1 . .
H H12 0.0774 1.2816 0.4612 0.084 Uiso calc R 1 . .
C C13 0.13715(7) 1.2113(2) 0.44787(13) 0.0525(5) Uani d . 1 . .
C C14 0.13172(7) 1.2381(3) 0.35333(14) 0.0563(5) Uani d . 1 . .
H H14 0.1603 1.2224 0.3381 0.068 Uiso calc R 1 . .
C C15 0.07270(10) 1.3900(3) 0.28885(17) 0.0798(8) Uani d . 1 . .
H H15 0.0538 1.4013 0.3306 0.096 Uiso calc R 1 . .
C C16 0.06289(13) 1.5177(4) 0.22115(19) 0.1011(10) Uani d . 1 . .
H H16A 0.0388 1.5845 0.2301 0.121 Uiso calc R 1 . .
H H16B 0.0884 1.5840 0.2213 0.121 Uiso calc R 1 . .
C C17 0.05085(14) 1.4273(4) 0.1393(2) 0.1170(12) Uani d . 1 . .
H H17A 0.0193 1.4220 0.1209 0.140 Uiso calc R 1 . .
H H17B 0.0631 1.4782 0.0950 0.140 Uiso calc R 1 . .
C C18 0.06941(10) 1.2667(3) 0.15755(16) 0.0816(8) Uani d . 1 . .
H H18A 0.0528 1.1882 0.1201 0.098 Uiso calc R 1 . .
H H18B 0.0997 1.2631 0.1511 0.098 Uiso calc R 1 . .
C C19 0.09799(7) 1.1284(2) 0.29399(13) 0.0525(5) Uani d . 1 . .
H H19 0.1133 1.0770 0.2534 0.063 Uiso calc R 1 . .
C C20 0.07809(7) 0.9999(3) 0.33905(12) 0.0519(5) Uani d . 1 . .
C C21 0.10425(7) 0.8702(2) 0.37255(13) 0.0540(5) Uani d . 1 . .
C C22 0.08812(9) 0.7507(3) 0.41656(16) 0.0687(7) Uani d . 1 . .
H H22 0.1058 0.6657 0.4391 0.082 Uiso calc R 1 . .
C C23 0.04511(10) 0.7597(3) 0.42659(19) 0.0816(8) Uani d . 1 . .
H H23 0.0338 0.6801 0.4563 0.098 Uiso calc R 1 . .
C C24 0.01903(9) 0.8843(4) 0.3933(2) 0.0832(8) Uani d . 1 . .
H H24 -0.0099 0.8886 0.4001 0.100 Uiso calc R 1 . .
C C25 0.03556(8) 1.0033(3) 0.34981(16) 0.0698(7) Uani d . 1 . .
H H25 0.0176 1.0875 0.3273 0.084 Uiso calc R 1 . .
C C26 0.17676(7) 0.7624(3) 0.39923(16) 0.0657(6) Uani d . 1 . .
H H26A 0.1668 0.6548 0.3845 0.079 Uiso calc R 1 . .
H H26B 0.1804 0.7750 0.4604 0.079 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'
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
C8 O1 C7 . . 118.15(17) ?
C21 O2 C26 . . 118.28(17) ?
C15 O3 C14 . . 108.19(18) ?
C15 N1 C19 . . 107.11(18) ?
C15 N1 C18 . . 106.54(19) ?
C19 N1 C18 . . 115.7(2) ?
C6 C1 C2 . . 119.2(2) ?
C6 C1 C26 . . 122.7(2) ?
C2 C1 C26 . . 118.1(2) ?
C3 C2 C1 . . 121.3(3) ?
C3 C2 H2 . . 119.4 ?
C1 C2 H2 . . 119.4 ?
C4 C3 C2 . . 119.3(3) ?
C4 C3 H3 . . 120.3 ?
C2 C3 H3 . . 120.3 ?
C3 C4 C5 . . 121.0(3) ?
C3 C4 H4 . . 119.5 ?
C5 C4 H4 . . 119.5 ?
C4 C5 C6 . . 120.3(3) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C1 C6 C5 . . 118.8(2) ?
C1 C6 C7 . . 121.3(2) ?
C5 C6 C7 . . 119.8(2) ?
O1 C7 C6 . . 108.49(18) ?
O1 C7 H7A . . 110.0 ?
C6 C7 H7A . . 110.0 ?
O1 C7 H7B . . 110.0 ?
C6 C7 H7B . . 110.0 ?
H7A C7 H7B . . 108.4 ?
O1 C8 C13 . . 116.60(18) ?
O1 C8 C9 . . 122.8(2) ?
C13 C8 C9 . . 120.6(2) ?
C10 C9 C8 . . 120.0(2) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C9 C10 C11 . . 120.2(2) ?
C9 C10 H10 . . 119.9 ?
C11 C10 H10 . . 119.9 ?
C10 C11 C12 . . 119.8(2) ?
C10 C11 H11 . . 120.1 ?
C12 C11 H11 . . 120.1 ?
C13 C12 C11 . . 121.4(2) ?
C13 C12 H12 . . 119.3 ?
C11 C12 H12 . . 119.3 ?
C12 C13 C8 . . 117.9(2) ?
C12 C13 C14 . . 122.0(2) ?
C8 C13 C14 . . 120.04(19) ?
O3 C14 C13 . . 112.20(18) ?
O3 C14 C19 . . 104.38(17) ?
C13 C14 C19 . . 116.72(18) ?
O3 C14 H14 . . 107.7 ?
C13 C14 H14 . . 107.7 ?
C19 C14 H14 . . 107.7 ?
O3 C15 N1 . . 106.52(19) ?
O3 C15 C16 . . 110.0(3) ?
N1 C15 C16 . . 107.4(2) ?
O3 C15 H15 . . 110.9 ?
N1 C15 H15 . . 110.9 ?
C16 C15 H15 . . 110.9 ?
C17 C16 C15 . . 104.4(3) ?
C17 C16 H16A . . 110.9 ?
C15 C16 H16A . . 110.9 ?
C17 C16 H16B . . 110.9 ?
C15 C16 H16B . . 110.9 ?
H16A C16 H16B . . 108.9 ?
C18 C17 C16 . . 105.6(2) ?
C18 C17 H17A . . 110.6 ?
C16 C17 H17A . . 110.6 ?
C18 C17 H17B . . 110.6 ?
C16 C17 H17B . . 110.6 ?
H17A C17 H17B . . 108.7 ?
N1 C18 C17 . . 103.8(2) ?
N1 C18 H18A . . 111.0 ?
C17 C18 H18A . . 111.0 ?
N1 C18 H18B . . 111.0 ?
C17 C18 H18B . . 111.0 ?
H18A C18 H18B . . 109.0 ?
N1 C19 C20 . . 113.70(17) ?
N1 C19 C14 . . 104.53(17) ?
C20 C19 C14 . . 114.96(17) ?
N1 C19 H19 . . 107.8 ?
C20 C19 H19 . . 107.8 ?
C14 C19 H19 . . 107.8 ?
C25 C20 C21 . . 118.2(2) ?
C25 C20 C19 . . 123.3(2) ?
C21 C20 C19 . . 118.58(18) ?
O2 C21 C22 . . 124.7(2) ?
O2 C21 C20 . . 114.11(18) ?
C22 C21 C20 . . 121.2(2) ?
C21 C22 C23 . . 118.7(2) ?
C21 C22 H22 . . 120.6 ?
C23 C22 H22 . . 120.6 ?
C24 C23 C22 . . 120.8(2) ?
C24 C23 H23 . . 119.6 ?
C22 C23 H23 . . 119.6 ?
C23 C24 C25 . . 120.0(3) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C20 C25 C24 . . 121.2(2) ?
C20 C25 H25 . . 119.4 ?
C24 C25 H25 . . 119.4 ?
O2 C26 C1 . . 108.19(18) ?
O2 C26 H26A . . 110.1 ?
C1 C26 H26A . . 110.1 ?
O2 C26 H26B . . 110.1 ?
C1 C26 H26B . . 110.1 ?
H26A C26 H26B . . 108.4 ?
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
O1 C8 . 1.362(2) ?
O1 C7 . 1.433(2) ?
O2 C21 . 1.364(3) ?
O2 C26 . 1.425(2) ?
O3 C15 . 1.423(3) ?
O3 C14 . 1.427(3) ?
N1 C15 . 1.437(3) ?
N1 C19 . 1.459(3) ?
N1 C18 . 1.470(3) ?
C1 C6 . 1.386(3) ?
C1 C2 . 1.390(3) ?
C1 C26 . 1.500(3) ?
C2 C3 . 1.372(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.360(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.373(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.398(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.493(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C13 . 1.388(3) ?
C8 C9 . 1.391(3) ?
C9 C10 . 1.366(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.368(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.383(4) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.379(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.508(3) ?
C14 C19 . 1.569(3) ?
C14 H14 . 0.9800 ?
C15 C16 . 1.513(4) ?
C15 H15 . 0.9800 ?
C16 C17 . 1.498(5) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.475(4) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 C20 . 1.501(3) ?
C19 H19 . 0.9800 ?
C20 C25 . 1.372(3) ?
C20 C21 . 1.402(3) ?
C21 C22 . 1.378(3) ?
C22 C23 . 1.385(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.367(4) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.376(4) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
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
C7 H7A Cg1 7_546 0.97 2.94 3.827(3) 153 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
C6 C1 C2 C3 . . . . 0.7(4) ?
C26 C1 C2 C3 . . . . -178.8(2) ?
C1 C2 C3 C4 . . . . -0.2(4) ?
C2 C3 C4 C5 . . . . -0.3(5) ?
C3 C4 C5 C6 . . . . 0.3(4) ?
C2 C1 C6 C5 . . . . -0.7(3) ?
C26 C1 C6 C5 . . . . 178.8(2) ?
C2 C1 C6 C7 . . . . -179.3(2) ?
C26 C1 C6 C7 . . . . 0.2(3) yes
C4 C5 C6 C1 . . . . 0.2(3) ?
C4 C5 C6 C7 . . . . 178.9(2) ?
C8 O1 C7 C6 . . . . 138.6(2) yes
C1 C6 C7 O1 . . . . -74.0(3) yes
C5 C6 C7 O1 . . . . 107.5(2) ?
C7 O1 C8 C13 . . . . -154.37(19) yes
C7 O1 C8 C9 . . . . 26.9(3) ?
O1 C8 C9 C10 . . . . -178.5(2) ?
C13 C8 C9 C10 . . . . 2.8(3) ?
C8 C9 C10 C11 . . . . -1.1(4) ?
C9 C10 C11 C12 . . . . -1.2(4) ?
C10 C11 C12 C13 . . . . 1.8(4) ?
C11 C12 C13 C8 . . . . -0.1(3) ?
C11 C12 C13 C14 . . . . 179.4(2) ?
O1 C8 C13 C12 . . . . 179.08(19) ?
C9 C8 C13 C12 . . . . -2.2(3) ?
O1 C8 C13 C14 . . . . -0.4(3) yes
C9 C8 C13 C14 . . . . 178.3(2) ?
C15 O3 C14 C13 . . . . -105.7(2) ?
C15 O3 C14 C19 . . . . 21.6(2) ?
C12 C13 C14 O3 . . . . 54.1(3) ?
C8 C13 C14 O3 . . . . -126.5(2) ?
C12 C13 C14 C19 . . . . -66.3(3) ?
C8 C13 C14 C19 . . . . 113.2(2) yes
C14 O3 C15 N1 . . . . -31.6(3) ?
C14 O3 C15 C16 . . . . -147.6(2) ?
C19 N1 C15 O3 . . . . 28.2(2) ?
C18 N1 C15 O3 . . . . -96.2(2) ?
C19 N1 C15 C16 . . . . 145.9(2) ?
C18 N1 C15 C16 . . . . 21.5(3) ?
O3 C15 C16 C17 . . . . 115.0(3) ?
N1 C15 C16 C17 . . . . -0.5(4) ?
C15 C16 C17 C18 . . . . -20.5(4) ?
C15 N1 C18 C17 . . . . -34.3(3) ?
C19 N1 C18 C17 . . . . -153.2(2) ?
C16 C17 C18 N1 . . . . 33.6(4) ?
C15 N1 C19 C20 . . . . 111.9(2) ?
C18 N1 C19 C20 . . . . -129.5(2) ?
C15 N1 C19 C14 . . . . -14.3(2) ?
C18 N1 C19 C14 . . . . 104.3(2) ?
O3 C14 C19 N1 . . . . -4.3(2) ?
C13 C14 C19 N1 . . . . 120.2(2) ?
O3 C14 C19 C20 . . . . -129.65(19) ?
C13 C14 C19 C20 . . . . -5.2(3) yes
N1 C19 C20 C25 . . . . -12.9(3) ?
C14 C19 C20 C25 . . . . 107.6(2) ?
N1 C19 C20 C21 . . . . 167.67(18) ?
C14 C19 C20 C21 . . . . -71.9(2) yes
C26 O2 C21 C22 . . . . -10.6(3) ?
C26 O2 C21 C20 . . . . 170.11(18) yes
C25 C20 C21 O2 . . . . 178.11(19) ?
C19 C20 C21 O2 . . . . -2.4(3) yes
C25 C20 C21 C22 . . . . -1.2(3) ?
C19 C20 C21 C22 . . . . 178.2(2) ?
O2 C21 C22 C23 . . . . -178.6(2) ?
C20 C21 C22 C23 . . . . 0.7(3) ?
C21 C22 C23 C24 . . . . 0.2(4) ?
C22 C23 C24 C25 . . . . -0.5(4) ?
C21 C20 C25 C24 . . . . 0.9(3) ?
C19 C20 C25 C24 . . . . -178.5(2) ?
C23 C24 C25 C20 . . . . -0.1(4) ?
C21 O2 C26 C1 . . . . -179.37(17) yes
C6 C1 C26 O2 . . . . 84.9(3) yes
C2 C1 C26 O2 . . . . -95.5(2) ?
