#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/23/4112359.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_4112359
loop_
_publ_author_name
'Dario Braga'
'Shuang Chen'
'Heather Filson'
'Lucia Maini'
'Matthew R. Netherton'
'Brian O. Patrick'
'John R. Scheffer'
'Carl Scott'
'Wujiong Xia'
_publ_contact_author_address
;
   Department of Chemistry
   The University of British Columbia
   2036 Main Mall
   Vancouver, BC V6T 1Z1
;
_publ_contact_author_email       ' scheffer@chem.ubc.ca '
_publ_contact_author_fax         ' 604-822-2847 '
_publ_contact_author_name        ' Dr John R. Scheffer'
_publ_contact_author_phone       ' 604-822-3496 '
_publ_section_title
;
 1,4-Hydroxybiradical Behavior Revealed through Crystal
 Structure-Solid-State Reactivity Correlations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3511
_journal_page_last               3520
_journal_paper_doi               10.1021/ja039076w
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C19 H22 O '
_chemical_formula_sum            'C19 H22 O'
_chemical_formula_weight         266.38
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.178(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.788(2)
_cell_length_b                   12.827(2)
_cell_length_c                   12.960(1)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      57.4
_cell_measurement_theta_min      53.9
_cell_volume                     2867.0(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR88 (Burla, et. al. 1989)
;
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.02708
_diffrn_orient_matrix_UB_12      0.06661
_diffrn_orient_matrix_UB_13      -0.02672
_diffrn_orient_matrix_UB_21      -0.05084
_diffrn_orient_matrix_UB_22      -0.03226
_diffrn_orient_matrix_UB_23      0.00185
_diffrn_orient_matrix_UB_31      0.00669
_diffrn_orient_matrix_UB_32      0.02450
_diffrn_orient_matrix_UB_33      0.07494
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.02406
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3149
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.16
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0.97
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1152.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.000047(2)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   3.826
_refine_ls_goodness_of_fit_ref   3.927
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     270
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00011|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0740
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                2424
_reflns_number_total             3054
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            ja039076wsi20031015_043604_05.cif
_cod_data_source_block           13b
_cod_original_cell_volume        2867.0(5)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C19 H22 O '
_cod_database_code               4112359
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_calc_flag
O(1) -0.14618(7) -0.19159(9) -0.67105(9) 0.0603(3) 1.000 Uani d
C(1) -0.13276(8) -0.2587(1) -0.6031(1) 0.0398(4) 1.000 Uani d
C(2) -0.06664(8) -0.25399(9) -0.5025(1) 0.0341(3) 1.000 Uani d
C(3) -0.01782(9) -0.1533(1) -0.4974(1) 0.0413(4) 1.000 Uani d
C(4) 0.0227(1) -0.1488(1) -0.5895(1) 0.0471(4) 1.000 Uani d
C(5) 0.07585(9) -0.2432(1) -0.5845(1) 0.0487(4) 1.000 Uani d
C(6) 0.02733(9) -0.3431(1) -0.5917(1) 0.0447(4) 1.000 Uani d
C(7) -0.01126(8) -0.3486(1) -0.4976(1) 0.0353(3) 1.000 Uani d
C(8) 0.05210(8) -0.3463(1) -0.3927(1) 0.0440(4) 1.000 Uani d
C(9) 0.09919(9) -0.2451(1) -0.3862(1) 0.0499(4) 1.000 Uani d
C(10) 0.1381(1) -0.2425(1) -0.4794(2) 0.0566(5) 1.000 Uani d
C(11) 0.0458(1) -0.1505(1) -0.3926(1) 0.0490(4) 1.000 Uani d
C(12) -0.11122(9) -0.2579(1) -0.4137(1) 0.0427(4) 1.000 Uani d
C(13) -0.15415(9) -0.3606(1) -0.4110(1) 0.0463(4) 1.000 Uani d
C(14) -0.19518(8) -0.4002(1) -0.5199(1) 0.0403(4) 1.000 Uani d
C(15) -0.24473(9) -0.4858(1) -0.5320(1) 0.0509(4) 1.000 Uani d
C(16) -0.2807(1) -0.5233(1) -0.6317(1) 0.0546(5) 1.000 Uani d
C(17) -0.26981(9) -0.4748(1) -0.7222(1) 0.0545(5) 1.000 Uani d
C(18) -0.22265(9) -0.3882(1) -0.7123(1) 0.0496(4) 1.000 Uani d
C(19) -0.18467(8) -0.3513(1) -0.6116(1) 0.0400(3) 1.000 Uani d
H(1) -0.0542(9) -0.092(1) -0.502(1) 0.049(4) 1.000 Uiso d
H(2) -0.013(1) -0.146(1) -0.658(1) 0.053(5) 1.000 Uiso d
H(3) 0.056(1) -0.084(1) -0.581(1) 0.056(5) 1.000 Uiso d
H(4) 0.102(1) -0.243(1) -0.641(1) 0.054(5) 1.000 Uiso d
H(5) 0.063(1) -0.405(1) -0.587(1) 0.055(5) 1.000 Uiso d
H(6) -0.011(1) -0.349(1) -0.661(1) 0.055(5) 1.000 Uiso d
H(7) -0.0402(9) -0.414(1) -0.503(1) 0.042(4) 1.000 Uiso d
H(8) 0.0877(9) -0.409(1) -0.389(1) 0.047(4) 1.000 Uiso d
H(9) 0.026(1) -0.356(1) -0.331(1) 0.063(5) 1.000 Uiso d
H(10) 0.139(1) -0.244(1) -0.319(1) 0.058(5) 1.000 Uiso d
H(11) 0.173(1) -0.179(1) -0.474(1) 0.062(5) 1.000 Uiso d
H(12) 0.173(1) -0.304(2) -0.472(2) 0.075(6) 1.000 Uiso d
H(13) 0.073(1) -0.086(1) -0.393(1) 0.059(5) 1.000 Uiso d
H(14) 0.022(1) -0.147(1) -0.328(1) 0.062(5) 1.000 Uiso d
H(15) -0.214(1) -0.351(1) -0.775(1) 0.056(5) 1.000 Uiso d
H(16) -0.297(1) -0.504(2) -0.793(2) 0.079(6) 1.000 Uiso d
H(17) -0.315(1) -0.584(2) -0.639(1) 0.068(5) 1.000 Uiso d
H(18) -0.256(1) -0.522(2) -0.470(2) 0.072(6) 1.000 Uiso d
H(19) -0.116(1) -0.416(1) -0.375(1) 0.053(5) 1.000 Uiso d
H(20) -0.193(1) -0.353(1) -0.372(1) 0.060(5) 1.000 Uiso d
H(21) -0.151(1) -0.200(2) -0.426(2) 0.067(5) 1.000 Uiso d
H(22) -0.077(1) -0.246(1) -0.340(1) 0.054(5) 1.000 Uiso d
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 152 0.017 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 176 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 8 0.047 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 3 0
1 3 2
-4 2 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) C(1) C(2) 124.4(1) yes
O(1) C(1) C(19) 120.2(1) yes
C(2) C(1) C(19) 115.3(1) yes
C(1) C(2) C(3) 112.1(1) yes
C(1) C(2) C(7) 110.6(1) yes
C(1) C(2) C(12) 101.8(1) yes
C(3) C(2) C(7) 107.8(1) yes
C(3) C(2) C(12) 112.2(1) yes
C(7) C(2) C(12) 112.2(1) yes
C(2) C(3) C(4) 111.2(1) yes
C(2) C(3) C(11) 109.9(1) yes
C(2) C(3) H(1) 107.6(9) no
C(4) C(3) C(11) 107.5(1) yes
C(4) C(3) H(1) 109.7(9) no
C(11) C(3) H(1) 111.0(9) no
C(3) C(4) C(5) 109.9(1) yes
C(3) C(4) H(2) 113(1) no
C(3) C(4) H(3) 108(1) no
C(5) C(4) H(2) 109(1) no
C(5) C(4) H(3) 108(1) no
H(2) C(4) H(3) 108(1) no
C(4) C(5) C(6) 109.0(1) yes
C(4) C(5) C(10) 109.8(1) yes
C(4) C(5) H(4) 112(1) no
C(6) C(5) C(10) 109.4(1) yes
C(6) C(5) H(4) 109(1) no
C(10) C(5) H(4) 108(1) no
C(5) C(6) C(7) 110.1(1) yes
C(5) C(6) H(5) 109(1) no
C(5) C(6) H(6) 112(1) no
C(7) C(6) H(5) 108.2(9) no
C(7) C(6) H(6) 112(1) no
H(5) C(6) H(6) 106(1) no
C(2) C(7) C(6) 109.4(1) yes
C(2) C(7) C(8) 109.9(1) yes
C(2) C(7) H(7) 110.5(9) no
C(6) C(7) C(8) 109.0(1) yes
C(6) C(7) H(7) 108.2(9) no
C(8) C(7) H(7) 109.7(9) no
C(7) C(8) C(9) 109.7(1) yes
C(7) C(8) H(8) 109.8(9) no
C(7) C(8) H(9) 108(1) no
C(9) C(8) H(8) 109.8(9) no
C(9) C(8) H(9) 114(1) no
H(8) C(8) H(9) 105(1) no
C(8) C(9) C(10) 108.7(1) yes
C(8) C(9) C(11) 110.1(1) yes
C(8) C(9) H(10) 109(1) no
C(10) C(9) C(11) 109.5(1) yes
C(10) C(9) H(10) 109(1) no
C(11) C(9) H(10) 110(1) no
C(5) C(10) C(9) 109.4(1) yes
C(5) C(10) H(11) 111(1) no
C(5) C(10) H(12) 112(1) no
C(9) C(10) H(11) 110(1) no
C(9) C(10) H(12) 108(1) no
H(11) C(10) H(12) 106(2) no
C(3) C(11) C(9) 110.0(1) yes
C(3) C(11) H(13) 106(1) no
C(3) C(11) H(14) 111(1) no
C(9) C(11) H(13) 112(1) no
C(9) C(11) H(14) 112(1) no
H(13) C(11) H(14) 106(1) no
C(2) C(12) C(13) 113.2(1) yes
C(2) C(12) H(21) 109(1) no
C(2) C(12) H(22) 113(1) no
C(13) C(12) H(21) 108(1) no
C(13) C(12) H(22) 107(1) no
H(21) C(12) H(22) 106(1) no
C(12) C(13) C(14) 113.5(1) yes
C(12) C(13) H(19) 109.7(9) no
C(12) C(13) H(20) 111(1) no
C(14) C(13) H(19) 108.4(9) no
C(14) C(13) H(20) 106(1) no
H(19) C(13) H(20) 108(1) no
C(13) C(14) C(15) 121.3(1) yes
C(13) C(14) C(19) 120.6(1) yes
C(15) C(14) C(19) 118.1(1) yes
C(14) C(15) C(16) 121.1(1) yes
C(14) C(15) H(18) 121(1) no
C(16) C(15) H(18) 117(1) no
C(15) C(16) C(17) 120.5(1) yes
C(15) C(16) H(17) 120(1) no
C(17) C(16) H(17) 119(1) no
C(16) C(17) C(18) 119.5(1) yes
C(16) C(17) H(16) 118(1) no
C(18) C(17) H(16) 122(1) no
C(17) C(18) C(19) 120.3(1) yes
C(17) C(18) H(15) 122(1) no
C(19) C(18) H(15) 118(1) no
C(1) C(19) C(14) 120.3(1) yes
C(1) C(19) C(18) 119.2(1) yes
C(14) C(19) C(18) 120.5(1) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1.212(2) yes
C(1) C(2) 1.528(2) yes
C(1) C(19) 1.492(2) yes
C(2) C(3) 1.549(2) yes
C(2) C(7) 1.554(2) yes
C(2) C(12) 1.551(2) yes
C(3) C(4) 1.539(2) yes
C(3) C(11) 1.540(2) yes
C(3) H(1) 1.01(2) no
C(4) C(5) 1.528(2) yes
C(4) H(2) 0.96(2) no
C(4) H(3) 1.00(2) no
C(5) C(6) 1.535(2) yes
C(5) C(10) 1.531(2) yes
C(5) H(4) 0.96(2) no
C(6) C(7) 1.541(2) yes
C(6) H(5) 1.01(2) no
C(6) H(6) 1.00(2) no
C(7) C(8) 1.539(2) yes
C(7) H(7) 0.98(2) no
C(8) C(9) 1.536(2) yes
C(8) H(8) 1.02(2) no
C(8) H(9) 1.04(2) no
C(9) C(10) 1.533(2) yes
C(9) C(11) 1.530(2) yes
C(9) H(10) 0.98(2) no
C(10) H(11) 1.01(2) no
C(10) H(12) 0.99(2) no
C(11) H(13) 0.96(2) no
C(11) H(14) 1.03(2) no
C(12) C(13) 1.527(2) yes
C(12) H(21) 1.00(2) no
C(12) H(22) 1.01(2) no
C(13) C(14) 1.509(2) yes
C(13) H(19) 1.01(2) no
C(13) H(20) 0.95(2) no
C(14) C(15) 1.393(2) yes
C(14) C(19) 1.397(2) yes
C(15) C(16) 1.380(2) yes
C(15) H(18) 0.99(2) no
C(16) C(17) 1.383(2) yes
C(16) H(17) 0.98(2) no
C(17) C(18) 1.378(2) yes
C(17) H(16) 1.00(2) no
C(18) C(19) 1.396(2) yes
C(18) H(15) 0.98(2) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) C(17) 3.296(2) 6_453 no
O(1) C(16) 3.355(2) 6_453 no
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_publ_flag
O(1) C(1) C(2) C(3) -0.4(2) no
O(1) C(1) C(2) C(7) -120.8(2) no
O(1) C(1) C(2) C(12) 119.8(2) no
O(1) C(1) C(19) C(14) -149.0(1) no
O(1) C(1) C(19) C(18) 30.8(2) no
C(1) C(2) C(3) C(4) -63.4(2) no
C(1) C(2) C(3) C(11) 177.8(1) no
C(1) C(2) C(3) H(1) 57(1) no
C(1) C(2) C(7) C(6) 63.7(1) no
C(1) C(2) C(7) C(8) -176.6(1) no
C(1) C(2) C(7) H(7) -55.4(9) no
C(1) C(2) C(12) C(13) 65.0(1) no
C(1) C(2) C(12) H(21) -55(1) no
C(1) C(2) C(12) H(22) -172(1) no
C(1) C(19) C(14) C(13) -0.2(2) no
C(1) C(19) C(14) C(15) 179.5(1) no
C(1) C(19) C(18) C(17) 178.8(1) no
C(1) C(19) C(18) H(15) 0(1) no
C(2) C(1) C(19) C(14) 28.2(2) no
C(2) C(1) C(19) C(18) -152.0(1) no
C(2) C(3) C(4) C(5) -59.3(2) no
C(2) C(3) C(4) H(2) 63(1) no
C(2) C(3) C(4) H(3) -177(1) no
C(2) C(3) C(11) C(9) 60.0(2) no
C(2) C(3) C(11) H(13) -179(1) no
C(2) C(3) C(11) H(14) -64(1) no
C(2) C(7) C(6) C(5) 61.5(2) no
C(2) C(7) C(6) H(5) -180(1) no
C(2) C(7) C(6) H(6) -63(1) no
C(2) C(7) C(8) C(9) -60.1(2) no
C(2) C(7) C(8) H(8) 179.1(9) no
C(2) C(7) C(8) H(9) 65(1) no
C(2) C(12) C(13) C(14) -42.3(2) no
C(2) C(12) C(13) H(19) 79(1) no
C(2) C(12) C(13) H(20) -162(1) no
C(3) C(2) C(1) C(19) -177.4(1) no
C(3) C(2) C(7) C(6) -59.2(1) no
C(3) C(2) C(7) C(8) 60.5(1) no
C(3) C(2) C(7) H(7) -178.3(9) no
C(3) C(2) C(12) C(13) -175.0(1) no
C(3) C(2) C(12) H(21) 65(1) no
C(3) C(2) C(12) H(22) -52(1) no
C(3) C(4) C(5) C(6) 59.0(2) no
C(3) C(4) C(5) C(10) -60.9(2) no
C(3) C(4) C(5) H(4) 180(1) no
C(3) C(11) C(9) C(8) -58.7(2) no
C(3) C(11) C(9) C(10) 60.8(2) no
C(3) C(11) C(9) H(10) -179(1) no
C(4) C(3) C(2) C(7) 58.6(1) no
C(4) C(3) C(2) C(12) -177.3(1) no
C(4) C(3) C(11) C(9) -61.1(1) no
C(4) C(3) C(11) H(13) 60(1) no
C(4) C(3) C(11) H(14) 175(1) no
C(4) C(5) C(6) C(7) -60.8(2) no
C(4) C(5) C(6) H(5) -179(1) no
C(4) C(5) C(6) H(6) 64(1) no
C(4) C(5) C(10) C(9) 59.0(2) no
C(4) C(5) C(10) H(11) -63(1) no
C(4) C(5) C(10) H(12) 178(1) no
C(5) C(4) C(3) C(11) 61.0(1) no
C(5) C(4) C(3) H(1) -178(1) no
C(5) C(6) C(7) C(8) -58.7(1) no
C(5) C(6) C(7) H(7) -178.0(9) no
C(5) C(10) C(9) C(8) 61.5(2) no
C(5) C(10) C(9) C(11) -58.9(2) no
C(5) C(10) C(9) H(10) -179(1) no
C(6) C(5) C(4) H(2) -66(1) no
C(6) C(5) C(4) H(3) 177(1) no
C(6) C(5) C(10) C(9) -60.6(2) no
C(6) C(5) C(10) H(11) 178(1) no
C(6) C(5) C(10) H(12) 59(1) no
C(6) C(7) C(2) C(12) 176.7(1) no
C(6) C(7) C(8) C(9) 59.8(1) no
C(6) C(7) C(8) H(8) -60.9(9) no
C(6) C(7) C(8) H(9) -175(1) no
C(7) C(2) C(1) C(19) 62.2(1) no
C(7) C(2) C(3) C(11) -60.2(1) no
C(7) C(2) C(3) H(1) 179(1) no
C(7) C(2) C(12) C(13) -53.3(2) no
C(7) C(2) C(12) H(21) -173(1) no
C(7) C(2) C(12) H(22) 70(1) no
C(7) C(6) C(5) C(10) 59.3(2) no
C(7) C(6) C(5) H(4) 177(1) no
C(7) C(8) C(9) C(10) -61.3(2) no
C(7) C(8) C(9) C(11) 58.7(2) no
C(7) C(8) C(9) H(10) 180(1) no
C(8) C(7) C(2) C(12) -63.6(1) no
C(8) C(7) C(6) H(5) 60(1) no
C(8) C(7) C(6) H(6) 177(1) no
C(8) C(9) C(10) H(11) -176(1) no
C(8) C(9) C(10) H(12) -61(1) no
C(8) C(9) C(11) H(13) -176(1) no
C(8) C(9) C(11) H(14) 65(1) no
C(9) C(8) C(7) H(7) 178.2(9) no
C(9) C(10) C(5) H(4) -179(1) no
C(9) C(11) C(3) H(1) 179(1) no
C(10) C(5) C(4) H(2) 174(1) no
C(10) C(5) C(4) H(3) 57(1) no
C(10) C(5) C(6) H(5) -59(1) no
C(10) C(5) C(6) H(6) -176(1) no
C(10) C(9) C(8) H(8) 59.5(9) no
C(10) C(9) C(8) H(9) 177(1) no
C(10) C(9) C(11) H(13) -57(1) no
C(10) C(9) C(11) H(14) -176(1) no
C(11) C(3) C(2) C(12) 63.9(2) no
C(11) C(3) C(4) H(2) -177(1) no
C(11) C(3) C(4) H(3) -57(1) no
C(11) C(9) C(8) H(8) 179.5(9) no
C(11) C(9) C(8) H(9) -63(1) no
C(11) C(9) C(10) H(11) 64(1) no
C(11) C(9) C(10) H(12) 179(1) no
C(12) C(2) C(1) C(19) -57.3(1) no
C(12) C(2) C(3) H(1) -57(1) no
C(12) C(2) C(7) H(7) 57.6(9) no
C(12) C(13) C(14) C(15) -172.2(1) no
C(12) C(13) C(14) C(19) 7.5(2) no
C(13) C(14) C(15) C(16) -178.5(2) no
C(13) C(14) C(15) H(18) 2(1) no
C(13) C(14) C(19) C(18) 179.9(1) no
C(14) C(13) C(12) H(21) 78(1) no
C(14) C(13) C(12) H(22) -168(1) no
C(14) C(15) C(16) C(17) -1.6(3) no
C(14) C(15) C(16) H(17) 180(1) no
C(14) C(19) C(18) C(17) -1.3(2) no
C(14) C(19) C(18) H(15) 180(1) no
C(15) C(14) C(13) H(19) 66(1) no
C(15) C(14) C(13) H(20) -50(1) no
C(15) C(14) C(19) C(18) -0.4(2) no
C(15) C(16) C(17) C(18) -0.1(3) no
C(15) C(16) C(17) H(16) -180(1) no
C(16) C(15) C(14) C(19) 1.9(2) no
C(16) C(17) C(18) C(19) 1.6(3) no
C(16) C(17) C(18) H(15) -180(1) no
C(17) C(16) C(15) H(18) 178(1) no
C(18) C(17) C(16) H(17) 178(1) no
C(19) C(14) C(13) H(19) -115(1) no
C(19) C(14) C(13) H(20) 130(1) no
C(19) C(14) C(15) H(18) -178(1) no
C(19) C(18) C(17) H(16) -179(2) no
H(1) C(3) C(4) H(2) -56(2) no
H(1) C(3) C(4) H(3) 64(2) no
H(1) C(3) C(11) H(13) -60(2) no
H(1) C(3) C(11) H(14) 55(2) no
H(2) C(4) C(5) H(4) 55(2) no
H(3) C(4) C(5) H(4) -62(2) no
H(4) C(5) C(6) H(5) 58(2) no
H(4) C(5) C(6) H(6) -58(2) no
H(4) C(5) C(10) H(11) 59(2) no
H(4) C(5) C(10) H(12) -60(2) no
H(5) C(6) C(7) H(7) -59(1) no
H(6) C(6) C(7) H(7) 57(1) no
H(7) C(7) C(8) H(8) 57(1) no
H(7) C(7) C(8) H(9) -57(2) no
H(8) C(8) C(9) H(10) -60(1) no
H(9) C(8) C(9) H(10) 58(2) no
H(10) C(9) C(10) H(11) -57(2) no
H(10) C(9) C(10) H(12) 58(2) no
H(10) C(9) C(11) H(13) 63(2) no
H(10) C(9) C(11) H(14) -56(2) no
H(15) C(18) C(17) H(16) 0(2) no
H(16) C(17) C(16) H(17) -1(2) no
H(17) C(16) C(15) H(18) 0(2) no
H(19) C(13) C(12) H(21) -161(2) no
H(19) C(13) C(12) H(22) -47(2) no
H(20) C(13) C(12) H(21) -42(2) no
H(20) C(13) C(12) H(22) 72(2) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4052487
