#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209077.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_7209077
loop_
_publ_author_name
'Klien, Henrik'
'Seichter, Wilhelm'
'Weber, Edwin'
_publ_section_title
;
 Crystalline inclusion compounds of new elongated bisfluorenol hosts with
 protic guest molecules
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              586
_journal_paper_doi               10.1039/c2ce26518d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C60 H62 O2, 2(C4 H11 N)'
_chemical_formula_sum            'C68 H84 N2 O2'
_chemical_formula_weight         961.37
_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                106.016(1)
_cell_angle_beta                 95.625(1)
_cell_angle_gamma                93.744(1)
_cell_formula_units_Z            1
_cell_length_a                   10.6049(2)
_cell_length_b                   11.0553(3)
_cell_length_c                   13.1571(3)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.67
_cell_volume                     1468.64(6)
_computing_cell_refinement       'SAINT-NT (Sheldrick, 2008)'
_computing_data_collection       'Kappa APEX 2 (Bruker-AXS)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27867
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0440
_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)+(0.0799P)²+0.4499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                5633
_reflns_number_total             7077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26518d.txt
_cod_data_source_block           klien_10_0m
_cod_database_code               7209077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 1.00029(8) 0.31101(8) 0.40123(6) 0.01772(19) Uani 1 1 d .
H1 H 0.9540 0.3693 0.3990 0.027 Uiso 1 1 calc R
C1 C 0.85076(11) 0.18747(10) 0.25018(9) 0.0145(2) Uani 1 1 d .
C2 C 0.75729(11) 0.12048(11) 0.28489(9) 0.0160(2) Uani 1 1 d .
H2 H 0.7770 0.0907 0.3452 0.019 Uiso 1 1 calc R
C3 C 0.63378(11) 0.09671(11) 0.23081(9) 0.0168(2) Uani 1 1 d .
C4 C 0.60973(11) 0.14235(11) 0.14228(10) 0.0182(2) Uani 1 1 d .
H4 H 0.5262 0.1272 0.1050 0.022 Uiso 1 1 calc R
C5 C 0.70361(11) 0.20911(11) 0.10683(9) 0.0172(2) Uani 1 1 d .
H5 H 0.6845 0.2391 0.0466 0.021 Uiso 1 1 calc R
C6 C 0.82573(11) 0.23097(10) 0.16124(9) 0.0148(2) Uani 1 1 d .
C7 C 0.94520(11) 0.29093(10) 0.14124(9) 0.0149(2) Uani 1 1 d .
C8 C 0.97337(11) 0.34471(11) 0.06165(10) 0.0179(2) Uani 1 1 d .
H8 H 0.9087 0.3487 0.0077 0.022 Uiso 1 1 calc R
C9 C 1.09798(12) 0.39275(11) 0.06218(10) 0.0193(2) Uani 1 1 d .
H9 H 1.1175 0.4292 0.0074 0.023 Uiso 1 1 calc R
C10 C 1.19588(11) 0.38920(11) 0.14084(10) 0.0174(2) Uani 1 1 d .
C11 C 1.16590(11) 0.33423(10) 0.22026(9) 0.0159(2) Uani 1 1 d .
H11 H 1.2300 0.3309 0.2749 0.019 Uiso 1 1 calc R
C12 C 1.04212(11) 0.28455(10) 0.21888(9) 0.0145(2) Uani 1 1 d .
C13 C 0.99018(10) 0.22210(11) 0.29806(9) 0.0143(2) Uani 1 1 d .
C14 C 1.05363(10) 0.10524(11) 0.30900(9) 0.0148(2) Uani 1 1 d .
C15 C 1.09108(11) 0.09473(12) 0.41053(10) 0.0195(2) Uani 1 1 d .
H15 H 1.0821 0.1627 0.4711 0.023 Uiso 1 1 calc R
C16 C 1.14122(12) -0.01318(13) 0.42485(10) 0.0227(3) Uani 1 1 d .
H16 H 1.1657 -0.0185 0.4948 0.027 Uiso 1 1 calc R
C17 C 1.15563(12) -0.11269(12) 0.33781(11) 0.0226(3) Uani 1 1 d .
H17 H 1.1900 -0.1866 0.3473 0.027 Uiso 1 1 calc R
C18 C 1.11925(12) -0.10337(12) 0.23627(10) 0.0201(3) Uani 1 1 d .
H18 H 1.1292 -0.1718 0.1764 0.024 Uiso 1 1 calc R
C19 C 1.06850(11) 0.00393(11) 0.21982(9) 0.0158(2) Uani 1 1 d .
C20 C 1.03232(11) 0.00389(10) 0.10720(9) 0.0152(2) Uani 1 1 d .
C21 C 1.12216(11) 0.04304(11) 0.04927(9) 0.0165(2) Uani 1 1 d .
H21 H 1.2065 0.0721 0.0826 0.020 Uiso 1 1 calc R
C22 C 0.90960(11) -0.04027(11) 0.05605(9) 0.0165(2) Uani 1 1 d .
H22 H 0.8474 -0.0686 0.0938 0.020 Uiso 1 1 calc R
C23 C 0.52559(11) 0.02520(12) 0.26635(10) 0.0208(3) Uani 1 1 d .
C24 C 0.46257(14) -0.08396(13) 0.17267(12) 0.0298(3) Uani 1 1 d .
H24A H 0.5263 -0.1412 0.1458 0.045 Uiso 1 1 calc R
H24B H 0.4263 -0.0504 0.1158 0.045 Uiso 1 1 calc R
H24C H 0.3948 -0.1303 0.1963 0.045 Uiso 1 1 calc R
C25 C 0.57163(14) -0.02714(17) 0.35774(14) 0.0380(4) Uani 1 1 d .
H25A H 0.6344 -0.0870 0.3347 0.057 Uiso 1 1 calc R
H25B H 0.4992 -0.0705 0.3785 0.057 Uiso 1 1 calc R
H25C H 0.6108 0.0425 0.4187 0.057 Uiso 1 1 calc R
C26 C 0.42488(13) 0.11646(13) 0.30482(12) 0.0307(3) Uani 1 1 d .
H26A H 0.3570 0.0722 0.3303 0.046 Uiso 1 1 calc R
H26B H 0.3887 0.1463 0.2457 0.046 Uiso 1 1 calc R
H26C H 0.4649 0.1889 0.3630 0.046 Uiso 1 1 calc R
C27 C 1.33129(12) 0.44226(12) 0.13501(10) 0.0209(3) Uani 1 1 d .
C28 C 1.42623(12) 0.43555(14) 0.22797(11) 0.0267(3) Uani 1 1 d .
H28A H 1.3982 0.4827 0.2952 0.040 Uiso 1 1 calc R
H28B H 1.5104 0.4726 0.2212 0.040 Uiso 1 1 calc R
H28C H 1.4310 0.3470 0.2271 0.040 Uiso 1 1 calc R
C29 C 1.37710(14) 0.36538(15) 0.03155(12) 0.0316(3) Uani 1 1 d .
H29A H 1.4651 0.3962 0.0287 0.047 Uiso 1 1 calc R
H29B H 1.3224 0.3749 -0.0297 0.047 Uiso 1 1 calc R
H29C H 1.3731 0.2760 0.0296 0.047 Uiso 1 1 calc R
C30 C 1.33194(14) 0.58187(13) 0.13650(15) 0.0352(4) Uani 1 1 d .
H30A H 1.2976 0.6295 0.2005 0.053 Uiso 1 1 calc R
H30B H 1.2792 0.5883 0.0731 0.053 Uiso 1 1 calc R
H30C H 1.4194 0.6168 0.1368 0.053 Uiso 1 1 calc R
N1A N 0.82891(10) 0.49293(10) 0.41371(9) 0.0230(2) Uani 1 1 d .
H1A H 0.8669(16) 0.5523(16) 0.4727(14) 0.033(4) Uiso 1 1 d .
C1A C 0.73112(14) 0.37411(14) 0.52382(12) 0.0319(3) Uani 1 1 d .
H1A1 H 0.7856 0.3057 0.5013 0.048 Uiso 1 1 calc R
H1A2 H 0.6493 0.3391 0.5376 0.048 Uiso 1 1 calc R
H1A3 H 0.7728 0.4359 0.5890 0.048 Uiso 1 1 calc R
C2A C 0.70888(13) 0.43831(13) 0.43674(12) 0.0280(3) Uani 1 1 d .
H2A1 H 0.6658 0.3760 0.3712 0.034 Uiso 1 1 calc R
H2A2 H 0.6522 0.5060 0.4590 0.034 Uiso 1 1 calc R
C3A C 0.80916(13) 0.55377(13) 0.32867(12) 0.0287(3) Uani 1 1 d .
H3A1 H 0.7489 0.6187 0.3481 0.034 Uiso 1 1 calc R
H3A2 H 0.7708 0.4899 0.2623 0.034 Uiso 1 1 calc R
C4A C 0.93282(15) 0.61529(14) 0.30920(12) 0.0331(3) Uani 1 1 d .
H4A1 H 0.9717 0.6777 0.3751 0.050 Uiso 1 1 calc R
H4A2 H 0.9157 0.6575 0.2535 0.050 Uiso 1 1 calc R
H4A3 H 0.9911 0.5505 0.2863 0.050 Uiso 1 1 calc R
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
_geom_angle_site_symmetry_1
C13 O1 H1 109.5 .
C2 C1 C6 121.61(10) .
C2 C1 C13 127.49(10) .
C6 C1 C13 110.90(10) .
C1 C2 C3 119.84(11) .
C1 C2 H2 120.1 .
C3 C2 H2 120.1 .
C4 C3 C2 117.87(11) .
C4 C3 C23 119.75(10) .
C2 C3 C23 122.37(10) .
C5 C4 C3 122.44(11) .
C5 C4 H4 118.8 .
C3 C4 H4 118.8 .
C6 C5 C4 118.75(11) .
C6 C5 H5 120.6 .
C4 C5 H5 120.6 .
C5 C6 C1 119.48(11) .
C5 C6 C7 131.98(11) .
C1 C6 C7 108.49(10) .
C8 C7 C12 119.60(11) .
C8 C7 C6 131.76(11) .
C12 C7 C6 108.61(10) .
C7 C8 C9 118.84(11) .
C7 C8 H8 120.6 .
C9 C8 H8 120.6 .
C8 C9 C10 122.21(11) .
C8 C9 H9 118.9 .
C10 C9 H9 118.9 .
C11 C10 C9 118.20(11) .
C11 C10 C27 122.66(11) .
C9 C10 C27 119.12(11) .
C12 C11 C10 119.65(11) .
C12 C11 H11 120.2 .
C10 C11 H11 120.2 .
C11 C12 C7 121.48(11) .
C11 C12 C13 127.69(11) .
C7 C12 C13 110.80(10) .
O1 C13 C12 110.27(9) .
O1 C13 C1 110.77(9) .
C12 C13 C1 101.10(9) .
O1 C13 C14 108.21(9) .
C12 C13 C14 115.19(9) .
C1 C13 C14 111.19(9) .
C15 C14 C19 118.69(11) .
C15 C14 C13 119.04(10) .
C19 C14 C13 122.15(10) .
C16 C15 C14 121.28(11) .
C16 C15 H15 119.4 .
C14 C15 H15 119.4 .
C17 C16 C15 120.23(11) .
C17 C16 H16 119.9 .
C15 C16 H16 119.9 .
C16 C17 C18 119.14(11) .
C16 C17 H17 120.4 .
C18 C17 H17 120.4 .
C17 C18 C19 121.71(12) .
C17 C18 H18 119.1 .
C19 C18 H18 119.1 .
C18 C19 C14 118.95(11) .
C18 C19 C20 117.28(10) .
C14 C19 C20 123.77(10) .
C21 C20 C22 118.45(10) .
C21 C20 C19 120.61(10) .
C22 C20 C19 120.89(10) .
C22 C21 C20 121.05(11) 2_755
C22 C21 H21 119.5 2_755
C20 C21 H21 119.5 .
C21 C22 C20 120.49(11) 2_755
C21 C22 H22 119.8 2_755
C20 C22 H22 119.8 .
C25 C23 C24 108.92(12) .
C25 C23 C3 112.41(10) .
C24 C23 C3 109.93(10) .
C25 C23 C26 107.86(12) .
C24 C23 C26 108.61(11) .
C3 C23 C26 109.03(10) .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C23 C25 H25A 109.5 .
C23 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C23 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C23 C26 H26A 109.5 .
C23 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C23 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C28 C27 C10 112.95(10) .
C28 C27 C29 107.87(11) .
C10 C27 C29 108.90(11) .
C28 C27 C30 107.55(11) .
C10 C27 C30 109.73(10) .
C29 C27 C30 109.80(12) .
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 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C27 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C3A N1A C2A 112.10(11) .
C3A N1A H1A 107.7(11) .
C2A N1A H1A 109.5(11) .
C2A C1A H1A1 109.5 .
C2A C1A H1A2 109.5 .
H1A1 C1A H1A2 109.5 .
C2A C1A H1A3 109.5 .
H1A1 C1A H1A3 109.5 .
H1A2 C1A H1A3 109.5 .
N1A C2A C1A 111.45(11) .
N1A C2A H2A1 109.3 .
C1A C2A H2A1 109.3 .
N1A C2A H2A2 109.3 .
C1A C2A H2A2 109.3 .
H2A1 C2A H2A2 108.0 .
N1A C3A C4A 111.67(12) .
N1A C3A H3A1 109.3 .
C4A C3A H3A1 109.3 .
N1A C3A H3A2 109.3 .
C4A C3A H3A2 109.3 .
H3A1 C3A H3A2 107.9 .
C3A C4A H4A1 109.5 .
C3A C4A H4A2 109.5 .
H4A1 C4A H4A2 109.5 .
C3A C4A H4A3 109.5 .
H4A1 C4A H4A3 109.5 .
H4A2 C4A H4A3 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C13 1.4288(13) .
O1 H1 0.8400 .
C1 C2 1.3853(16) .
C1 C6 1.3919(16) .
C1 C13 1.5296(15) .
C2 C3 1.4001(16) .
C2 H2 0.9500 .
C3 C4 1.3998(17) .
C3 C23 1.5331(16) .
C4 C5 1.3923(17) .
C4 H4 0.9500 .
C5 C6 1.3893(16) .
C5 H5 0.9500 .
C6 C7 1.4717(16) .
C7 C8 1.3859(16) .
C7 C12 1.3959(16) .
C8 C9 1.3903(17) .
C8 H8 0.9500 .
C9 C10 1.4028(17) .
C9 H9 0.9500 .
C10 C11 1.3973(16) .
C10 C27 1.5324(16) .
C11 C12 1.3859(16) .
C11 H11 0.9500 .
C12 C13 1.5248(15) .
C13 C14 1.5297(16) .
C14 C15 1.3941(16) .
C14 C19 1.4107(16) .
C15 C16 1.3887(18) .
C15 H15 0.9500 .
C16 C17 1.3806(19) .
C16 H16 0.9500 .
C17 C18 1.3873(18) .
C17 H17 0.9500 .
C18 C19 1.3948(16) .
C18 H18 0.9500 .
C19 C20 1.4937(16) .
C20 C21 1.3952(16) .
C20 C22 1.3960(16) .
C21 C22 1.3850(16) 2_755
C21 H21 0.9500 .
C22 C21 1.3850(16) 2_755
C22 H22 0.9500 .
C23 C25 1.5247(19) .
C23 C24 1.5280(18) .
C23 C26 1.5426(18) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.5276(19) .
C27 C29 1.5350(18) .
C27 C30 1.5376(18) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
N1A C3A 1.4615(18) .
N1A C2A 1.4673(17) .
N1A H1A 0.905(18) .
C1A C2A 1.513(2) .
C1A H1A1 0.9800 .
C1A H1A2 0.9800 .
C1A H1A3 0.9800 .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C3A C4A 1.515(2) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
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_4
C6 C1 C2 C3 -0.87(17) .
C13 C1 C2 C3 -179.72(10) .
C1 C2 C3 C4 0.10(17) .
C1 C2 C3 C23 -178.90(10) .
C2 C3 C4 C5 0.26(18) .
C23 C3 C4 C5 179.29(11) .
C3 C4 C5 C6 0.13(18) .
C4 C5 C6 C1 -0.88(17) .
C4 C5 C6 C7 176.25(11) .
C2 C1 C6 C5 1.27(17) .
C13 C1 C6 C5 -179.71(10) .
C2 C1 C6 C7 -176.48(10) .
C13 C1 C6 C7 2.54(13) .
C5 C6 C7 C8 0.1(2) .
C1 C6 C7 C8 177.47(12) .
C5 C6 C7 C12 -177.91(12) .
C1 C6 C7 C12 -0.54(13) .
C12 C7 C8 C9 -0.88(17) .
C6 C7 C8 C9 -178.71(11) .
C7 C8 C9 C10 -0.35(18) .
C8 C9 C10 C11 0.58(18) .
C8 C9 C10 C27 179.06(11) .
C9 C10 C11 C12 0.43(16) .
C27 C10 C11 C12 -178.00(10) .
C10 C11 C12 C7 -1.68(17) .
C10 C11 C12 C13 -179.45(10) .
C8 C7 C12 C11 1.92(17) .
C6 C7 C12 C11 -179.79(10) .
C8 C7 C12 C13 -179.97(10) .
C6 C7 C12 C13 -1.68(12) .
C11 C12 C13 O1 63.71(14) .
C7 C12 C13 O1 -114.26(10) .
C11 C12 C13 C1 -179.06(11) .
C7 C12 C13 C1 2.98(12) .
C11 C12 C13 C14 -59.10(15) .
C7 C12 C13 C14 122.94(10) .
C2 C1 C13 O1 -67.50(14) .
C6 C1 C13 O1 113.55(10) .
C2 C1 C13 C12 175.63(11) .
C6 C1 C13 C12 -3.33(12) .
C2 C1 C13 C14 52.85(15) .
C6 C1 C13 C14 -126.10(10) .
O1 C13 C14 C15 9.11(14) .
C12 C13 C14 C15 133.01(11) .
C1 C13 C14 C15 -112.75(11) .
O1 C13 C14 C19 -174.90(10) .
C12 C13 C14 C19 -50.99(14) .
C1 C13 C14 C19 63.25(13) .
C19 C14 C15 C16 -0.51(17) .
C13 C14 C15 C16 175.63(11) .
C14 C15 C16 C17 0.35(18) .
C15 C16 C17 C18 -0.09(19) .
C16 C17 C18 C19 0.01(19) .
C17 C18 C19 C14 -0.17(18) .
C17 C18 C19 C20 -179.90(11) .
C15 C14 C19 C18 0.42(16) .
C13 C14 C19 C18 -175.59(10) .
C15 C14 C19 C20 -179.87(11) .
C13 C14 C19 C20 4.12(17) .
C18 C19 C20 C21 -86.46(14) .
C14 C19 C20 C21 93.82(14) .
C18 C19 C20 C22 90.79(14) .
C14 C19 C20 C22 -88.93(14) .
C22 C20 C21 C22 1.00(18) 2_755
C19 C20 C21 C22 178.32(11) 2_755
C21 C20 C22 C21 -1.00(18) 2_755
C19 C20 C22 C21 -178.30(11) 2_755
C4 C3 C23 C25 175.05(12) .
C2 C3 C23 C25 -5.97(17) .
C4 C3 C23 C24 53.55(15) .
C2 C3 C23 C24 -127.47(12) .
C4 C3 C23 C26 -65.41(15) .
C2 C3 C23 C26 113.58(13) .
C11 C10 C27 C28 -3.44(16) .
C9 C10 C27 C28 178.15(11) .
C11 C10 C27 C29 116.37(13) .
C9 C10 C27 C29 -62.04(14) .
C11 C10 C27 C30 -123.41(13) .
C9 C10 C27 C30 58.18(15) .
C3A N1A C2A C1A 179.19(11) .
C2A N1A C3A C4A 177.24(11) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139196714
