#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:24:23 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301857 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/11/7111132.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7111132
loop_
_publ_author_name
'Cheung, Eugene'
'Kang, Ting'
'Scheffer, John R.'
'Trotter, James'
_publ_section_title
;
 Latent chemical behavior revealed in the crystalline state: novel
 photochemistry of a cis-9-decalyl aryl ketone
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2309
_journal_paper_doi               10.1039/b007398i
_journal_year                    2000
_chemical_formula_moiety         'C19 H24 O3 '
_chemical_formula_sum            'C19 H24 O3'
_chemical_formula_weight         300.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1999-09-10
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90.99(3)
_cell_angle_beta                 109.53(3)
_cell_angle_gamma                79.04(3)
_cell_formula_units_Z            2
_cell_length_a                   8.083(3)
_cell_length_b                   17.365(7)
_cell_length_c                   6.182(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      57.3
_cell_measurement_theta_min      56.6
_cell_volume                     801.9(5)
_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
;
SIR97 (Altomare, et. al. 1998)
;
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.05915
_diffrn_orient_matrix_UB_12      -0.03277
_diffrn_orient_matrix_UB_13      -0.09824
_diffrn_orient_matrix_UB_21      0.03835
_diffrn_orient_matrix_UB_22      -0.04502
_diffrn_orient_matrix_UB_23      0.11600
_diffrn_orient_matrix_UB_31      -0.11379
_diffrn_orient_matrix_UB_32      -0.01868
_diffrn_orient_matrix_UB_33      -0.08014
_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  0.01664
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3515
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.46
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        -0.27
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             324.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.000048(1)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   3.602
_refine_ls_goodness_of_fit_ref   3.393
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0694
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                2814
_reflns_number_total             3263
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            b007398isup1.cif
_cod_data_source_block           kt14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C19 H24 O3 '
_cod_database_code               7111132
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
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) 0.1746(2) 0.3040(1) 0.4029(3) 0.0553(5) 1.000 Uani d
O(2) 0.8690(3) 0.4201(1) 0.1251(4) 0.0779(8) 1.000 Uani d
O(3) 0.6485(3) 0.4481(1) -0.2102(3) 0.0650(6) 1.000 Uani d
C(1) 0.2584(4) 0.1417(2) 0.0082(4) 0.0506(8) 1.000 Uani d
C(2) 0.4564(4) 0.1133(2) 0.1432(6) 0.071(1) 1.000 Uani d
C(3) 0.5033(4) 0.1187(2) 0.4039(5) 0.0558(8) 1.000 Uani d
C(4) 0.3604(3) 0.1752(2) 0.4656(4) 0.0468(7) 1.000 Uani d
C(5) 0.1757(3) 0.1502(2) 0.3688(4) 0.0476(7) 1.000 Uani d
C(6) 0.1225(4) 0.0711(2) 0.3408(5) 0.0598(9) 1.000 Uani d
C(7) -0.0787(4) 0.0897(2) 0.1926(6) 0.067(1) 1.000 Uani d
C(8) -0.1246(4) 0.1392(2) -0.0291(5) 0.0623(9) 1.000 Uani d
C(9) -0.0458(4) 0.2144(2) -0.0018(4) 0.0537(8) 1.000 Uani d
C(10) 0.1522(3) 0.1923(1) 0.1401(4) 0.0421(6) 1.000 Uani d
C(11) 0.2723(3) 0.2485(1) 0.2948(4) 0.0430(6) 1.000 Uani d
C(12) 0.3850(3) 0.2900(1) 0.2082(4) 0.0450(7) 1.000 Uani d
C(13) 0.3314(3) 0.3219(2) -0.0143(4) 0.0499(7) 1.000 Uani d
C(14) 0.4348(4) 0.3631(2) -0.0856(4) 0.0512(7) 1.000 Uani d
C(15) 0.6002(3) 0.3738(1) 0.0687(4) 0.0477(7) 1.000 Uani d
C(16) 0.6558(4) 0.3418(2) 0.2912(4) 0.0509(7) 1.000 Uani d
C(17) 0.5509(4) 0.3017(2) 0.3614(4) 0.0510(7) 1.000 Uani d
C(18) 0.7189(4) 0.4155(2) 0.0004(5) 0.0534(8) 1.000 Uani d
C(19) 0.7575(5) 0.4902(2) -0.2875(6) 0.076(1) 1.000 Uani d
H(1) -0.0602 0.2365 -0.1533 0.064 1.000 Uiso c
H(2) -0.1073 0.2531 0.0770 0.064 1.000 Uiso c
H(3) -0.2552 0.1546 -0.0943 0.075 1.000 Uiso c
H(4) -0.0799 0.1064 -0.1360 0.075 1.000 Uiso c
H(5) -0.1451 0.1180 0.2860 0.080 1.000 Uiso c
H(6) -0.1179 0.0397 0.1513 0.080 1.000 Uiso c
H(7) 0.1400 0.0466 0.4904 0.072 1.000 Uiso c
H(8) 0.1920 0.0364 0.2621 0.072 1.000 Uiso c
H(9) 0.0959 0.1833 0.4375 0.057 1.000 Uiso c
H(10) 0.3948 0.1875 0.6281 0.056 1.000 Uiso c
H(11) 0.5159 0.0664 0.4722 0.067 1.000 Uiso c
H(12) 0.6170 0.1367 0.4664 0.067 1.000 Uiso c
H(13) 0.4906 0.0583 0.1102 0.085 1.000 Uiso c
H(14) 0.5251 0.1453 0.0918 0.085 1.000 Uiso c
H(15) 0.2489 0.1726 -0.1281 0.061 1.000 Uiso c
H(16) 0.2044 0.0955 -0.0397 0.061 1.000 Uiso c
H(17) 0.5884 0.2791 0.5228 0.062 1.000 Uiso c
H(18) 0.7612 0.3487 0.3946 0.078 1.000 Uiso c
H(19) 0.3920 0.3895 -0.2388 0.068 1.000 Uiso c
H(20) 0.2173 0.3161 -0.1260 0.078 1.000 Uiso c
H(21) 0.8693 0.4547 -0.2801 0.091 1.000 Uiso c
H(22) 0.7847 0.5341 -0.1888 0.091 1.000 Uiso c
H(23) 0.1031 0.3369 0.3111 0.069 1.000 Uiso c
H(24) 0.6925 0.5104 -0.4464 0.091 1.000 Uiso c
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 38 0.017 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 48 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 6 0.047 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
C(11) O(1) H(23) 111.3 no
C(18) O(3) C(19) 117.0(2) yes
C(2) C(1) C(10) 107.9(2) yes
C(2) C(1) H(1) 109.8 no
C(2) C(1) H(2) 109.8 no
C(10) C(1) H(1) 109.9 no
C(10) C(1) H(2) 109.9 no
H(1) C(1) H(2) 109.5 no
C(1) C(2) C(3) 115.4(2) yes
C(1) C(2) H(3) 108.0 no
C(1) C(2) H(4) 108.0 no
C(3) C(2) H(3) 108.0 no
C(3) C(2) H(4) 108.0 no
H(3) C(2) H(4) 109.5 no
C(2) C(3) C(4) 115.2(2) yes
C(2) C(3) H(5) 108.0 no
C(2) C(3) H(6) 108.0 no
C(4) C(3) H(5) 108.0 no
C(4) C(3) H(6) 108.0 no
H(5) C(3) H(6) 109.5 no
C(3) C(4) C(5) 104.1(2) yes
C(3) C(4) H(7) 110.8 no
C(3) C(4) H(8) 110.8 no
C(5) C(4) H(7) 110.8 no
C(5) C(4) H(8) 110.8 no
H(7) C(4) H(8) 109.5 no
C(4) C(5) C(6) 132.5(2) yes
C(4) C(5) C(10) 113.7(2) yes
C(4) C(5) H(9) 106.8 no
C(6) C(5) C(10) 87.0(2) yes
C(6) C(5) H(9) 106.8 no
C(10) C(5) H(9) 106.8 no
C(5) C(6) C(7) 111.4(2) yes
C(5) C(6) C(11) 85.8(2) yes
C(5) C(6) H(10) 114.3 no
C(7) C(6) C(11) 113.6(2) yes
C(7) C(6) H(10) 114.3 no
C(11) C(6) H(10) 114.3 no
C(6) C(7) C(8) 111.9(2) yes
C(6) C(7) H(11) 108.9 no
C(6) C(7) H(12) 108.9 no
C(8) C(7) H(11) 108.9 no
C(8) C(7) H(12) 108.9 no
H(11) C(7) H(12) 109.5 no
C(7) C(8) C(9) 113.8(2) yes
C(7) C(8) H(13) 108.4 no
C(7) C(8) H(14) 108.4 no
C(9) C(8) H(13) 108.3 no
C(9) C(8) H(14) 108.4 no
H(13) C(8) H(14) 109.5 no
C(8) C(9) C(10) 114.9(2) yes
C(8) C(9) H(15) 108.1 no
C(8) C(9) H(16) 108.1 no
C(10) C(9) H(15) 108.1 no
C(10) C(9) H(16) 108.1 no
H(15) C(9) H(16) 109.5 no
C(1) C(10) C(5) 109.9(2) yes
C(1) C(10) C(9) 111.7(2) yes
C(1) C(10) C(11) 126.6(2) yes
C(5) C(10) C(9) 110.9(2) yes
C(5) C(10) C(11) 85.5(2) yes
C(9) C(10) C(11) 109.0(2) yes
O(1) C(11) C(6) 106.8(2) yes
O(1) C(11) C(10) 112.1(2) yes
O(1) C(11) C(12) 108.3(2) yes
C(6) C(11) C(10) 85.2(2) yes
C(6) C(11) C(12) 120.3(2) yes
C(10) C(11) C(12) 122.1(2) yes
C(11) C(12) C(13) 123.5(2) yes
C(11) C(12) C(17) 119.1(2) yes
C(13) C(12) C(17) 117.3(2) yes
C(12) C(13) C(14) 122.0(2) yes
C(12) C(13) H(20) 120.5 no
C(14) C(13) H(20) 117.4 no
C(13) C(14) C(15) 119.9(2) yes
C(13) C(14) H(19) 121.8 no
C(15) C(14) H(19) 118.1 no
C(14) C(15) C(16) 118.7(2) yes
C(14) C(15) C(18) 122.3(2) yes
C(16) C(15) C(18) 119.0(2) yes
C(15) C(16) C(17) 121.0(2) yes
C(15) C(16) H(18) 120.3 no
C(17) C(16) H(18) 118.7 no
C(12) C(17) C(16) 121.1(2) yes
C(12) C(17) H(17) 117.1 no
C(16) C(17) H(17) 121.9 no
O(2) C(18) O(3) 122.2(3) yes
O(2) C(18) C(15) 123.6(3) yes
O(3) C(18) C(15) 114.1(2) yes
O(3) C(19) H(21) 109.5 no
O(3) C(19) H(22) 109.5 no
O(3) C(19) H(24) 109.5 no
H(21) C(19) H(22) 109.5 no
H(21) C(19) H(24) 109.5 no
H(22) C(19) H(24) 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(11) 1.428(3) yes
O(1) H(23) 0.81 no
O(2) C(18) 1.217(3) yes
O(3) C(18) 1.322(3) yes
O(3) C(19) 1.441(4) yes
C(1) C(2) 1.542(4) yes
C(1) C(10) 1.522(3) yes
C(1) H(1) 0.98 no
C(1) H(2) 0.98 no
C(2) C(3) 1.528(4) yes
C(2) H(3) 0.98 no
C(2) H(4) 0.98 no
C(3) C(4) 1.551(4) yes
C(3) H(5) 0.98 no
C(3) H(6) 0.98 no
C(4) C(5) 1.505(4) yes
C(4) H(7) 0.98 no
C(4) H(8) 0.98 no
C(5) C(6) 1.554(3) yes
C(5) C(10) 1.541(3) yes
C(5) H(9) 0.98 no
C(6) C(7) 1.515(4) yes
C(6) C(11) 1.562(3) yes
C(6) H(10) 0.98 no
C(7) C(8) 1.533(4) yes
C(7) H(11) 0.98 no
C(7) H(12) 0.98 no
C(8) C(9) 1.524(4) yes
C(8) H(13) 0.98 no
C(8) H(14) 0.98 no
C(9) C(10) 1.527(4) yes
C(9) H(15) 0.98 no
C(9) H(16) 0.98 no
C(10) C(11) 1.586(3) yes
C(11) C(12) 1.492(4) yes
C(12) C(13) 1.387(3) yes
C(12) C(17) 1.408(3) yes
C(13) C(14) 1.375(4) yes
C(13) H(20) 0.97 no
C(14) C(15) 1.402(4) yes
C(14) H(19) 0.98 no
C(15) C(16) 1.385(4) yes
C(15) C(18) 1.473(4) yes
C(16) C(17) 1.369(4) yes
C(16) H(18) 0.91 no
C(17) H(17) 1.00 no
C(19) H(21) 0.98 no
C(19) H(22) 0.98 no
C(19) H(24) 0.98 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) O(2) 2.917(3) 1_455 no
O(1) C(14) 3.426(3) 1_556 no
O(1) C(13) 3.427(3) 1_556 no
O(2) C(19) 3.502(4) 2_765 no
O(3) C(16) 3.577(3) 1_554 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(11) C(6) C(5) 82.0(2) no
O(1) C(11) C(6) C(7) -166.5(2) no
O(1) C(11) C(6) H(10) -32.8(3) no
O(1) C(11) C(10) C(1) 35.3(3) no
O(1) C(11) C(10) C(5) -76.2(2) no
O(1) C(11) C(10) C(9) 173.2(2) no
O(1) C(11) C(12) C(13) -94.1(3) no
O(1) C(11) C(12) C(17) 82.2(3) no
O(2) C(18) O(3) C(19) -0.2(4) no
O(2) C(18) C(15) C(14) -173.8(3) no
O(2) C(18) C(15) C(16) 4.1(4) no
O(3) C(18) C(15) C(14) 6.2(4) no
O(3) C(18) C(15) C(16) -175.8(3) no
C(1) C(2) C(3) C(4) -49.6(4) no
C(1) C(2) C(3) H(5) 71.2(3) no
C(1) C(2) C(3) H(6) -170.5(3) no
C(1) C(10) C(5) C(4) 66.8(3) no
C(1) C(10) C(5) C(6) -157.5(2) no
C(1) C(10) C(5) H(9) -50.8(3) no
C(1) C(10) C(9) C(8) -176.8(3) no
C(1) C(10) C(9) H(15) 62.4(3) no
C(1) C(10) C(9) H(16) -56.0(3) no
C(1) C(10) C(11) C(6) 141.4(3) no
C(1) C(10) C(11) C(12) -95.6(3) no
C(2) C(1) C(10) C(5) -54.7(3) no
C(2) C(1) C(10) C(9) 68.8(3) no
C(2) C(1) C(10) C(11) -154.2(2) no
C(2) C(3) C(4) C(5) 51.9(3) no
C(2) C(3) C(4) H(7) 171.0(3) no
C(2) C(3) C(4) H(8) -67.2(4) no
C(3) C(2) C(1) C(10) 48.5(3) no
C(3) C(2) C(1) H(1) 168.3(3) no
C(3) C(2) C(1) H(2) -71.2(3) no
C(3) C(4) C(5) C(6) -169.9(3) no
C(3) C(4) C(5) C(10) -61.0(3) no
C(3) C(4) C(5) H(9) 56.6(3) no
C(4) C(3) C(2) H(3) -170.5(3) no
C(4) C(3) C(2) H(4) 71.3(3) no
C(4) C(5) C(6) C(7) 36.6(4) no
C(4) C(5) C(6) C(11) 150.4(3) no
C(4) C(5) C(6) H(10) -94.8(4) no
C(4) C(5) C(10) C(9) -57.1(3) no
C(4) C(5) C(10) C(11) -165.7(2) no
C(5) C(4) C(3) H(5) -68.9(3) no
C(5) C(4) C(3) H(6) 172.7(3) no
C(5) C(6) C(7) C(8) 59.0(3) no
C(5) C(6) C(7) H(11) -61.4(3) no
C(5) C(6) C(7) H(12) 179.4(2) no
C(5) C(6) C(11) C(10) -29.7(2) no
C(5) C(6) C(11) C(12) -154.2(2) no
C(5) C(10) C(1) H(1) -174.5(2) no
C(5) C(10) C(1) H(2) 65.0(3) no
C(5) C(10) C(9) C(8) -53.9(3) no
C(5) C(10) C(9) H(15) -174.7(2) no
C(5) C(10) C(9) H(16) 66.9(3) no
C(5) C(10) C(11) C(6) 30.0(2) no
C(5) C(10) C(11) C(12) 152.9(2) no
C(6) C(5) C(4) H(7) 70.9(4) no
C(6) C(5) C(4) H(8) -50.8(4) no
C(6) C(5) C(10) C(9) 78.6(2) no
C(6) C(5) C(10) C(11) -30.1(2) no
C(6) C(7) C(8) C(9) -19.5(4) no
C(6) C(7) C(8) H(13) -140.1(3) no
C(6) C(7) C(8) H(14) 101.2(3) no
C(6) C(11) O(1) H(23) -162.8(2) no
C(6) C(11) C(10) C(9) -80.6(2) no
C(6) C(11) C(12) C(13) 142.9(3) no
C(6) C(11) C(12) C(17) -40.8(3) no
C(7) C(6) C(5) C(10) -83.3(2) no
C(7) C(6) C(5) H(9) 170.1(2) no
C(7) C(6) C(11) C(10) 81.9(2) no
C(7) C(6) C(11) C(12) -42.7(3) no
C(7) C(8) C(9) C(10) 17.6(4) no
C(7) C(8) C(9) H(15) 138.4(3) no
C(7) C(8) C(9) H(16) -103.2(3) no
C(8) C(7) C(6) C(11) -35.9(3) no
C(8) C(7) C(6) H(10) -169.6(3) no
C(8) C(9) C(10) C(11) 38.5(3) no
C(9) C(8) C(7) H(11) 100.9(3) no
C(9) C(8) C(7) H(12) -139.9(3) no
C(9) C(10) C(1) H(1) -51.0(3) no
C(9) C(10) C(1) H(2) -171.5(2) no
C(9) C(10) C(5) H(9) -174.7(2) no
C(9) C(10) C(11) C(12) 42.3(3) no
C(10) C(1) C(2) H(3) 169.4(2) no
C(10) C(1) C(2) H(4) -72.3(3) no
C(10) C(5) C(4) H(7) 179.9(2) no
C(10) C(5) C(4) H(8) 58.2(3) no
C(10) C(5) C(6) C(11) 30.5(2) no
C(10) C(5) C(6) H(10) 145.3(3) no
C(10) C(9) C(8) H(13) 138.2(3) no
C(10) C(9) C(8) H(14) -103.1(3) no
C(10) C(11) O(1) H(23) -71.3(3) no
C(10) C(11) C(6) H(10) -144.5(2) no
C(10) C(11) C(12) C(13) 38.4(4) no
C(10) C(11) C(12) C(17) -145.3(2) no
C(11) C(6) C(5) H(9) -76.1(2) no
C(11) C(6) C(7) H(11) -156.3(2) no
C(11) C(6) C(7) H(12) 84.4(3) no
C(11) C(10) C(1) H(1) 86.1(3) no
C(11) C(10) C(1) H(2) -34.4(4) no
C(11) C(10) C(5) H(9) 76.6(2) no
C(11) C(10) C(9) H(15) -82.3(3) no
C(11) C(10) C(9) H(16) 159.4(2) no
C(11) C(12) C(13) C(14) 176.8(3) no
C(11) C(12) C(13) H(20) -2.8(4) no
C(11) C(12) C(17) C(16) -177.7(3) no
C(11) C(12) C(17) H(17) 2.6(4) no
C(12) C(11) O(1) H(23) 66.3(3) no
C(12) C(11) C(6) H(10) 90.9(3) no
C(12) C(13) C(14) C(15) 0.0(4) no
C(12) C(13) C(14) H(19) -174.6(3) no
C(12) C(17) C(16) C(15) 1.5(4) no
C(12) C(17) C(16) H(18) 179.4(3) no
C(13) C(12) C(17) C(16) -1.1(4) no
C(13) C(12) C(17) H(17) 179.2(3) no
C(13) C(14) C(15) C(16) 0.3(4) no
C(13) C(14) C(15) C(18) 178.3(3) no
C(14) C(13) C(12) C(17) 0.4(4) no
C(14) C(15) C(16) C(17) -1.1(4) no
C(14) C(15) C(16) H(18) -178.9(3) no
C(15) C(14) C(13) H(20) 179.6(3) no
C(15) C(16) C(17) H(17) -178.8(3) no
C(15) C(18) O(3) C(19) 179.7(3) no
C(16) C(15) C(14) H(19) 175.1(3) no
C(17) C(12) C(13) H(20) -179.2(3) no
C(17) C(16) C(15) C(18) -179.1(3) no
C(18) O(3) C(19) H(21) 58.6(4) no
C(18) O(3) C(19) H(22) -61.4(4) no
C(18) O(3) C(19) H(24) 178.6(3) no
C(18) C(15) C(14) H(19) -6.9(4) no
C(18) C(15) C(16) H(18) 3.1(4) no
H(1) C(1) C(2) H(3) -70.8(3) no
H(1) C(1) C(2) H(4) 47.5(3) no
H(2) C(1) C(2) H(3) 49.7(3) no
H(2) C(1) C(2) H(4) 167.9(2) no
H(3) C(2) C(3) H(5) -49.6(4) no
H(3) C(2) C(3) H(6) 68.7(4) no
H(4) C(2) C(3) H(5) -167.9(2) no
H(4) C(2) C(3) H(6) -49.6(4) no
H(5) C(3) C(4) H(7) 50.2(4) no
H(5) C(3) C(4) H(8) 171.9(3) no
H(6) C(3) C(4) H(7) -68.1(4) no
H(6) C(3) C(4) H(8) 53.6(4) no
H(7) C(4) C(5) H(9) -62.5(3) no
H(8) C(4) C(5) H(9) 175.8(2) no
H(9) C(5) C(6) H(10) 38.7(3) no
H(10) C(6) C(7) H(11) 70.0(3) no
H(10) C(6) C(7) H(12) -49.2(3) no
H(11) C(7) C(8) H(13) -19.8(4) no
H(11) C(7) C(8) H(14) -138.5(3) no
H(12) C(7) C(8) H(13) 99.5(3) no
H(12) C(7) C(8) H(14) -19.2(4) no
H(13) C(8) C(9) H(15) -101.0(3) no
H(13) C(8) C(9) H(16) 17.4(4) no
H(14) C(8) C(9) H(15) 17.7(4) no
H(14) C(8) C(9) H(16) 136.1(3) no
H(17) C(17) C(16) H(18) -0.9(5) no
H(19) C(14) C(13) H(20) 5.0(5) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10902666
