#------------------------------------------------------------------------------
#$Date: 2017-10-13 08:28:26 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/48/2104804.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_2104804
loop_
_publ_author_name
'Vande Velde, Christophe M. L.'
'Tylleman, Benoît'
'Zeller, Matthias'
'Sergeyev, Sergey'
_publ_section_title
;
 Structures of alkyl-substituted Tröger's base derivatives illustrate
 the importance of Z' for packing in the absence of strong
 crystal synthons
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              472
_journal_page_last               481
_journal_paper_doi               10.1107/S0108768110021981
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C23 H30 N2'
_chemical_formula_sum            'C23 H30 N2'
_chemical_formula_weight         334.49
_chemical_melting_point          481.0(10)
_chemical_name_common            'tert-butyltr\:oger's base'
_chemical_name_systematic
;
 2,8-bis(tert-butyl)-6H,12H-5,11-methanodibenzo[bf][1,5]diazocine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.147(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.529(4)
_cell_length_b                   12.186(3)
_cell_length_c                   10.764(2)
_cell_measurement_reflns_used    8654
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.61
_cell_volume                     1912.3(8)
_computing_cell_refinement       'Bruker Saint 7.43'
_computing_data_collection       'Bruker Saint 7.43'
_computing_data_reduction        'Bruker Saint 7.43'
_computing_molecular_graphics    'ORTEP, Mercury'
_computing_publication_material  'WinGX, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'area detector diffractometer Bruker APEXII'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31760
_diffrn_reflns_theta_full        26.59
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         1.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/4'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0458
_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)+(0.0213P)²+2.0631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                3197
_reflns_number_total             3955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ry5032.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '480-482' was changed to '481.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2104804
_cod_database_fobs_code          2104804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C C1 0.64043(12) 0.73445(15) 0.72225(17) 0.0181(4) Uani d . 1 . .
H H1 0.6238(4) 0.6682(14) 0.7629(9) 0.022 Uiso calc R 1 . .
C C2 0.59087(12) 0.83062(15) 0.71615(17) 0.0182(4) Uani d . 1 . .
C C3 0.61812(12) 0.92316(15) 0.66088(17) 0.0198(4) Uani d . 1 . .
H H3 0.5862(7) 0.9942(16) 0.65881(18) 0.024 Uiso calc R 1 . .
C C4 0.68859(12) 0.91756(15) 0.60905(17) 0.0187(4) Uani d . 1 . .
H H4 0.7053(4) 0.9827(15) 0.5704(9) 0.022 Uiso calc R 1 . .
C C4A 0.73562(12) 0.81925(15) 0.61189(16) 0.0174(4) Uani d . 1 . .
N N5 0.80456(10) 0.81446(13) 0.54934(14) 0.0180(3) Uani d . 1 . .
C C6 0.89083(12) 0.86750(15) 0.62846(17) 0.0179(4) Uani d . 1 . .
H H6A 0.8770(2) 0.9381(10) 0.6638(5) 0.021 Uiso calc R 1 . .
H H6B 0.9272(5) 0.8841(3) 0.5707(8) 0.021 Uiso calc R 1 . .
C C6A 0.94725(12) 0.79617(15) 0.74229(16) 0.0171(4) Uani d . 1 . .
C C7 1.02184(12) 0.83980(15) 0.84231(17) 0.0172(4) Uani d . 1 . .
H H7 1.0380(4) 0.9185(17) 0.8370(2) 0.021 Uiso calc R 1 . .
C C8 1.07476(12) 0.77774(15) 0.94955(17) 0.0173(4) Uani d . 1 . .
C C9 1.05174(12) 0.66695(15) 0.95222(17) 0.0190(4) Uani d . 1 . .
H H9 1.0882(8) 0.6208(10) 1.0250(16) 0.023 Uiso calc R 1 . .
C C10 0.97803(12) 0.62216(15) 0.85300(17) 0.0189(4) Uani d . 1 . .
H H10 0.9636(4) 0.5467(18) 0.8569(2) 0.023 Uiso calc R 1 . .
C C10A 0.92489(12) 0.68552(15) 0.74800(17) 0.0172(4) Uani d . 1 . .
N N11 0.84984(10) 0.63498(13) 0.64700(14) 0.0194(3) Uani d . 1 . .
C C12 0.76765(12) 0.62239(15) 0.68640(18) 0.0200(4) Uani d . 1 . .
H H12A 0.7871(3) 0.5976(4) 0.7788(14) 0.024 Uiso calc R 1 . .
H H12B 0.7277(6) 0.5655(9) 0.6312(8) 0.024 Uiso calc R 1 . .
C C12A 0.71345(12) 0.72760(15) 0.67284(17) 0.0182(4) Uani d . 1 . .
C C13 0.82438(13) 0.70026(15) 0.52600(17) 0.0206(4) Uani d . 1 . .
H H13A 0.7686(8) 0.6669(5) 0.4579(10) 0.025 Uiso calc R 1 . .
H H13B 0.8760(7) 0.69850(16) 0.4894(6) 0.025 Uiso calc R 1 . .
C C14 0.50886(12) 0.83902(15) 0.76575(17) 0.0192(4) Uani d . 1 . .
C C15 0.48379(14) 0.72822(16) 0.8113(2) 0.0270(4) Uani d . 1 . .
H H15A 0.5384(8) 0.6997(7) 0.8902(13) 0.040 Uiso calc R 1 . .
H H15B 0.4688(9) 0.6727(8) 0.7343(11) 0.040 Uiso calc R 1 . .
H H15C 0.4273(9) 0.7377(3) 0.8400(14) 0.040 Uiso calc R 1 . .
C C16 0.42548(13) 0.88286(18) 0.6539(2) 0.0277(4) Uani d . 1 . .
H H16A 0.3724(8) 0.8879(12) 0.6850(6) 0.042 Uiso calc R 1 . .
H H16B 0.4103(7) 0.8324(9) 0.5770(12) 0.042 Uiso calc R 1 . .
H H16C 0.4396(4) 0.9567(11) 0.6272(11) 0.042 Uiso calc R 1 . .
C C17 0.53105(14) 0.91878(17) 0.88217(19) 0.0258(4) Uani d . 1 . .
H H17A 0.5475(10) 0.9904(10) 0.8554(6) 0.039 Uiso calc R 1 . .
H H17B 0.5827(9) 0.8903(7) 0.9564(11) 0.039 Uiso calc R 1 . .
H H17C 0.4773(8) 0.9268(9) 0.9093(10) 0.039 Uiso calc R 1 . .
C C18 1.15463(12) 0.83101(16) 1.05807(17) 0.0196(4) Uani d . 1 . .
C C19 1.19453(13) 0.75528(18) 1.17653(19) 0.0283(5) Uani d . 1 . .
H H19A 1.1456(7) 0.7359(10) 1.2140(10) 0.043 Uiso calc R 1 . .
H H19B 1.2463(10) 0.7934(7) 1.2459(11) 0.043 Uiso calc R 1 . .
H H19C 1.2180(10) 0.6866(11) 1.1478(5) 0.043 Uiso calc R 1 . .
C C20 1.12056(13) 0.93568(18) 1.10663(19) 0.0280(4) Uani d . 1 . .
H H20A 1.0713(10) 0.9154(3) 1.1459(14) 0.042 Uiso calc R 1 . .
H H20B 1.0933(10) 0.9882(9) 1.0287(10) 0.042 Uiso calc R 1 . .
H H20C 1.1743(7) 0.9730(8) 1.1775(14) 0.042 Uiso calc R 1 . .
C C21 1.23082(12) 0.86165(17) 1.00215(18) 0.0229(4) Uani d . 1 . .
H H21A 1.2823(8) 0.9001(11) 1.0727(10) 0.034 Uiso calc R 1 . .
H H21B 1.2048(4) 0.9120(11) 0.9237(13) 0.034 Uiso calc R 1 . .
H H21C 1.2550(7) 0.7929(9) 0.9736(13) 0.034 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'
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
C2 C1 C12A . . 122.37(17) ?
C2 C1 H1 . . 118.8 ?
C12A C1 H1 . . 118.8 ?
C1 C2 C3 . . 116.96(16) ?
C1 C2 C14 . . 123.24(16) ?
C3 C2 C14 . . 119.80(16) ?
C4 C3 C2 . . 121.55(17) ?
C4 C3 H3 . . 119.2 ?
C2 C3 H3 . . 119.2 ?
C3 C4 C4A . . 120.71(17) ?
C3 C4 H4 . . 119.6 ?
C4A C4 H4 . . 119.6 ?
C12A C4A C4 . . 118.94(16) ?
C12A C4A N5 . . 121.80(16) ?
C4 C4A N5 . . 119.24(16) ?
C4A N5 C13 . . 110.51(14) ?
C4A N5 C6 . . 112.69(13) ?
C13 N5 C6 . . 108.31(14) ?
N5 C6 C6A . . 112.07(15) ?
N5 C6 H6A . . 109.2 ?
C6A C6 H6A . . 109.2 ?
N5 C6 H6B . . 109.2 ?
C6A C6 H6B . . 109.2 ?
H6A C6 H6B . . 107.9 ?
C7 C6A C10A . . 119.26(16) ?
C7 C6A C6 . . 120.31(16) ?
C10A C6A C6 . . 120.43(16) ?
C6A C7 C8 . . 122.25(17) ?
C6A C7 H7 . . 118.9 ?
C8 C7 H7 . . 118.9 ?
C7 C8 C9 . . 117.42(17) ?
C7 C8 C18 . . 119.83(16) ?
C9 C8 C18 . . 122.75(16) ?
C10 C9 C8 . . 121.00(17) ?
C10 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C9 C10 C10A . . 120.92(17) ?
C9 C10 H10 . . 119.5 ?
C10A C10 H10 . . 119.5 ?
C10 C10A C6A . . 119.13(16) ?
C10 C10A N11 . . 118.77(16) ?
C6A C10A N11 . . 122.08(16) ?
C10A N11 C13 . . 110.05(15) ?
C10A N11 C12 . . 112.50(14) ?
C13 N11 C12 . . 108.40(14) ?
N11 C12 C12A . . 112.91(15) ?
N11 C12 H12A . . 109.0 ?
C12A C12 H12A . . 109.0 ?
N11 C12 H12B . . 109.0 ?
C12A C12 H12B . . 109.0 ?
H12A C12 H12B . . 107.8 ?
C4A C12A C1 . . 119.32(17) ?
C4A C12A C12 . . 120.26(16) ?
C1 C12A C12 . . 120.42(16) ?
N11 C13 N5 . . 111.90(14) ?
N11 C13 H13A . . 109.2 ?
N5 C13 H13A . . 109.2 ?
N11 C13 H13B . . 109.2 ?
N5 C13 H13B . . 109.2 ?
H13A C13 H13B . . 107.9 ?
C17 C14 C16 . . 108.29(16) ?
C17 C14 C15 . . 107.98(15) ?
C16 C14 C15 . . 108.67(16) ?
C17 C14 C2 . . 110.22(15) ?
C16 C14 C2 . . 109.07(15) ?
C15 C14 C2 . . 112.51(15) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C14 C17 H17A . . 109.5 ?
C14 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C14 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C19 C18 C8 . . 111.87(16) ?
C19 C18 C20 . . 107.83(16) ?
C8 C18 C20 . . 109.18(15) ?
C19 C18 C21 . . 109.10(15) ?
C8 C18 C21 . . 109.51(14) ?
C20 C18 C21 . . 109.30(16) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
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
C1 C2 . 1.391(2) ?
C1 C12A . 1.411(2) ?
C1 H1 . 0.9939 ?
C2 C3 . 1.406(3) ?
C2 C14 . 1.545(2) ?
C3 C4 . 1.391(3) ?
C3 H3 . 0.9941 ?
C4 C4A . 1.398(3) ?
C4 H4 . 0.9727 ?
C4A C12A . 1.397(2) ?
C4A N5 . 1.449(2) ?
N5 C13 . 1.465(2) ?
N5 C6 . 1.467(2) ?
C6 C6A . 1.512(2) ?
C6 H6A . 0.9934 ?
C6 H6B . 0.9934 ?
C6A C7 . 1.387(2) ?
C6A C10A . 1.399(3) ?
C7 C8 . 1.388(2) ?
C7 H7 . 0.9975 ?
C8 C9 . 1.399(3) ?
C8 C18 . 1.525(2) ?
C9 C10 . 1.381(3) ?
C9 H9 . 0.9721 ?
C10 C10A . 1.383(2) ?
C10 H10 . 0.9512 ?
C10A N11 . 1.431(2) ?
N11 C13 . 1.460(2) ?
N11 C12 . 1.485(2) ?
C12 C12A . 1.513(2) ?
C12 H12A . 0.9826 ?
C12 H12B . 0.9826 ?
C13 H13A . 1.0081 ?
C13 H13B . 1.0081 ?
C14 C17 . 1.529(3) ?
C14 C16 . 1.529(3) ?
C14 C15 . 1.532(3) ?
C15 H15A . 1.0320 ?
C15 H15B . 1.0320 ?
C15 H15C . 1.0320 ?
C16 H16A . 0.9924 ?
C16 H16B . 0.9924 ?
C16 H16C . 0.9924 ?
C17 H17A . 0.9802 ?
C17 H17B . 0.9802 ?
C17 H17C . 0.9802 ?
C18 C19 . 1.522(3) ?
C18 C20 . 1.540(3) ?
C18 C21 . 1.547(2) ?
C19 H19A . 1.0033 ?
C19 H19B . 1.0033 ?
C19 H19C . 1.0033 ?
C20 H20A . 1.0234 ?
C20 H20B . 1.0234 ?
C20 H20C . 1.0234 ?
C21 H21A . 1.0085 ?
C21 H21B . 1.0085 ?
C21 H21C . 1.0085 ?
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
C12A C1 C2 C3 . . . . -1.5(3) ?
C12A C1 C2 C14 . . . . 178.09(16) ?
C1 C2 C3 C4 . . . . 2.9(3) ?
C14 C2 C3 C4 . . . . -176.72(16) ?
C2 C3 C4 C4A . . . . -0.8(3) ?
C3 C4 C4A C12A . . . . -2.7(3) ?
C3 C4 C4A N5 . . . . 175.99(15) ?
C12A C4A N5 C13 . . . . 16.6(2) ?
C4 C4A N5 C13 . . . . -162.14(15) ?
C12A C4A N5 C6 . . . . -104.77(19) ?
C4 C4A N5 C6 . . . . 76.53(19) ?
C4A N5 C6 C6A . . . . 77.60(18) ?
C13 N5 C6 C6A . . . . -44.97(18) ?
N5 C6 C6A C7 . . . . -167.56(15) ?
N5 C6 C6A C10A . . . . 12.4(2) ?
C10A C6A C7 C8 . . . . -0.9(2) ?
C6 C6A C7 C8 . . . . 179.10(15) ?
C6A C7 C8 C9 . . . . 1.7(2) ?
C6A C7 C8 C18 . . . . -178.60(15) ?
C7 C8 C9 C10 . . . . -1.2(2) ?
C18 C8 C9 C10 . . . . 179.03(16) ?
C8 C9 C10 C10A . . . . 0.1(3) ?
C9 C10 C10A C6A . . . . 0.7(2) ?
C9 C10 C10A N11 . . . . 179.36(15) ?
C7 C6A C10A C10 . . . . -0.3(2) ?
C6 C6A C10A C10 . . . . 179.68(15) ?
C7 C6A C10A N11 . . . . -178.91(15) ?
C6 C6A C10A N11 . . . . 1.1(2) ?
C10 C10A N11 C13 . . . . -159.36(15) ?
C6A C10A N11 C13 . . . . 19.2(2) ?
C10 C10A N11 C12 . . . . 79.6(2) ?
C6A C10A N11 C12 . . . . -101.76(19) ?
C10A N11 C12 C12A . . . . 79.16(19) ?
C13 N11 C12 C12A . . . . -42.77(19) ?
C4 C4A C12A C1 . . . . 4.1(2) ?
N5 C4A C12A C1 . . . . -174.65(15) ?
C4 C4A C12A C12 . . . . -175.56(15) ?
N5 C4A C12A C12 . . . . 5.7(2) ?
C2 C1 C12A C4A . . . . -1.9(3) ?
C2 C1 C12A C12 . . . . 177.67(16) ?
N11 C12 C12A C4A . . . . 8.0(2) ?
N11 C12 C12A C1 . . . . -171.57(15) ?
C10A N11 C13 N5 . . . . -54.77(19) ?
C12 N11 C13 N5 . . . . 68.65(18) ?
C4A N5 C13 N11 . . . . -54.32(19) ?
C6 N5 C13 N11 . . . . 69.56(17) ?
C1 C2 C14 C17 . . . . 115.89(19) ?
C3 C2 C14 C17 . . . . -64.5(2) ?
C1 C2 C14 C16 . . . . -125.34(18) ?
C3 C2 C14 C16 . . . . 54.3(2) ?
C1 C2 C14 C15 . . . . -4.7(2) ?
C3 C2 C14 C15 . . . . 174.93(16) ?
C7 C8 C18 C19 . . . . 171.06(16) ?
C9 C8 C18 C19 . . . . -9.2(2) ?
C7 C8 C18 C20 . . . . 51.8(2) ?
C9 C8 C18 C20 . . . . -128.49(18) ?
C7 C8 C18 C21 . . . . -67.9(2) ?
C9 C8 C18 C21 . . . . 111.87(18) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654551
