#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/29/2012992.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_2012992
loop_
_publ_author_name
'Morris, David G.'
'Muir, Kenneth W.'
'Ryder, Karl S.'
_publ_section_title
;
 The low-temperature phase transition of 9-methylfluoren-9-ol:
 comparison of the crystal structures at 100 and 200K
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o615
_journal_page_last               o618
_journal_paper_doi               10.1107/S0108270102015822
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C14 H12 O1'
_chemical_formula_sum            'C14 H12 O'
_chemical_formula_weight         196.24
_chemical_name_systematic
;
9-methylfluoren-9-ol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.952(2)
_cell_angle_beta                 103.4620(10)
_cell_angle_gamma                106.2250(10)
_cell_formula_units_Z            4
_cell_length_a                   8.7380(2)
_cell_length_b                   11.4571(3)
_cell_length_c                   11.7097(4)
_cell_measurement_reflns_used    5786
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.0
_cell_volume                     1090.47(5)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor 1997) and WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990, 1998) and WinGX'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'ω scans, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11636
_diffrn_reflns_theta_full        30.1
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         6338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.07P)²+0.25P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.156
_reflns_number_gt                4662
_reflns_number_total             6338
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jz1524.cif
_cod_data_source_block           II
_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_formula_sum        'C14 H12 O1'
_cod_database_code               2012992
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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1A 0.60712(14) 0.37270(9) 0.57885(8) 0.0427(3) Uani d . 1 . . O
H1A 0.567(2) 0.4256(19) 0.6140(18) 0.067(6) Uiso d . 1 . . H
C1A 0.59017(17) 0.26368(12) 0.63992(10) 0.0349(3) Uani d . 1 . . C
C2A 0.42116(18) 0.21676(13) 0.66419(12) 0.0402(3) Uani d . 1 . . C
C3A 0.2705(2) 0.18396(18) 0.58360(18) 0.0620(5) Uani d . 1 . . C
H3A 0.2633 0.1865 0.5015 0.074 Uiso calc R 1 . . H
C4A 0.1302(3) 0.1473(2) 0.6247(2) 0.0763(6) Uani d . 1 . . C
H4A 0.0255 0.1247 0.5702 0.092 Uiso calc R 1 . . H
C5A 0.1397(2) 0.14294(17) 0.7434(2) 0.0742(7) Uani d . 1 . . C
H5A 0.0413 0.1176 0.7695 0.089 Uiso calc R 1 . . H
C6A 0.2928(2) 0.17534(15) 0.82701(18) 0.0571(5) Uani d . 1 . . C
H6A 0.2993 0.1716 0.9089 0.069 Uiso calc R 1 . . H
C7A 0.43400(18) 0.21294(11) 0.78542(12) 0.0383(3) Uani d . 1 . . C
C8A 0.60837(18) 0.25695(11) 0.84717(10) 0.0347(3) Uani d . 1 . . C
C9A 0.70132(17) 0.28845(11) 0.76405(11) 0.0345(3) Uani d . 1 . . C
C10A 0.8705(2) 0.33418(15) 0.80031(14) 0.0486(4) Uani d . 1 . . C
H10A 0.9349 0.3552 0.7445 0.058 Uiso calc R 1 . . H
C11A 0.9449(2) 0.34876(17) 0.92150(17) 0.0622(5) Uani d . 1 . . C
H11A 1.0611 0.3812 0.9479 0.075 Uiso calc R 1 . . H
C12A 0.8532(3) 0.31701(17) 1.00259(15) 0.0631(5) Uani d . 1 . . C
H12A 0.9063 0.3273 1.0843 0.076 Uiso calc R 1 . . H
C13A 0.6856(2) 0.27054(14) 0.96668(12) 0.0509(4) Uani d . 1 . . C
H13A 0.6225 0.2477 1.0231 0.061 Uiso calc R 1 . . H
C14A 0.6302(2) 0.17239(14) 0.56417(12) 0.0469(4) Uani d . 1 . . C
H14A 0.5498 0.1537 0.4876 0.07 Uiso calc R 1 . . H
H14B 0.6259 0.0973 0.6038 0.07 Uiso calc R 1 . . H
H14C 0.7408 0.2074 0.5524 0.07 Uiso calc R 1 . . H
O1B 0.51128(17) 0.44556(10) 0.35899(9) 0.0552(3) Uani d . 1 . . O
H1B 0.530(2) 0.4066(19) 0.4196(19) 0.068(6) Uiso d . 1 . . H
C1B 0.5441(2) 0.38851(11) 0.26106(10) 0.0389(3) Uani d . 1 . . C
C2B 0.70203(18) 0.35180(12) 0.29519(10) 0.0375(3) Uani d . 1 . . C
C3B 0.8611(2) 0.42323(19) 0.34731(14) 0.0642(5) Uani d . 1 . . C
H3B 0.8834 0.5078 0.3683 0.077 Uiso calc R 1 . . H
C4B 0.9871(2) 0.3687(3) 0.36816(16) 0.0823(8) Uani d . 1 . . C
H4B 1.0966 0.4164 0.4039 0.099 Uiso calc R 1 . . H
C5B 0.9551(2) 0.2465(3) 0.33758(15) 0.0755(7) Uani d . 1 . . C
H5B 1.0436 0.2114 0.3514 0.091 Uiso calc R 1 . . H
C6B 0.7976(2) 0.17341(18) 0.28733(13) 0.0520(4) Uani d . 1 . . C
H6B 0.7765 0.0887 0.2677 0.062 Uiso calc R 1 . . H
C7B 0.67036(17) 0.22773(12) 0.26625(10) 0.0337(3) Uani d . 1 . . C
C8B 0.49380(16) 0.17472(11) 0.21596(10) 0.0314(3) Uani d . 1 . . C
C9B 0.41716(17) 0.26655(12) 0.21489(10) 0.0346(3) Uani d . 1 . . C
C10B 0.2485(2) 0.23922(19) 0.17298(14) 0.0553(4) Uani d . 1 . . C
H10B 0.1956 0.3013 0.1723 0.066 Uiso calc R 1 . . H
C11B 0.1578(2) 0.1201(2) 0.13209(16) 0.0708(6) Uani d . 1 . . C
H11B 0.0417 0.1004 0.1042 0.085 Uiso calc R 1 . . H
C12B 0.2333(2) 0.03017(19) 0.13124(16) 0.0653(5) Uani d . 1 . . C
H12B 0.169 -0.0508 0.1017 0.078 Uiso calc R 1 . . H
C13B 0.4015(2) 0.05584(13) 0.17277(13) 0.0487(4) Uani d . 1 . . C
H13B 0.4535 -0.0067 0.1719 0.058 Uiso calc R 1 . . H
C14B 0.5490(3) 0.47956(14) 0.16731(13) 0.0614(5) Uani d . 1 . . C
H14D 0.4432 0.4975 0.1454 0.092 Uiso calc R 1 . . H
H14E 0.5699 0.4446 0.0976 0.092 Uiso calc R 1 . . H
H14F 0.6369 0.555 0.1987 0.092 Uiso calc R 1 . . H
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
O1B O1A O1B . 2_666 81.83(4) n
O1B O1A C1A . . 140.35(8) n
O1B O1A C1A 2_666 . 120.89(8) n
O1A O1B O1A . 2_666 98.17(5) n
O1A O1B C1B 2_666 . 143.02(9) n
O1A O1B C1B . . 118.67(9) n
O1A C1A C2A . . 112.15(10) ?
O1A C1A C9A . . 111.66(11) ?
C2A C1A C9A . . 101.58(10) ?
O1A C1A C14A . . 106.01(10) ?
C2A C1A C14A . . 113.34(12) ?
C9A C1A C14A . . 112.29(11) ?
C3A C2A C7A . . 121.47(15) ?
C3A C2A C1A . . 127.75(14) ?
C7A C2A C1A . . 110.75(12) ?
C2A C3A C4A . . 118.56(19) ?
C5A C4A C3A . . 121.0(2) ?
C4A C5A C6A . . 121.17(17) ?
C7A C6A C5A . . 117.70(17) ?
C6A C7A C2A . . 120.07(15) ?
C6A C7A C8A . . 131.58(14) ?
C2A C7A C8A . . 108.32(11) ?
C13A C8A C9A . . 120.26(14) ?
C13A C8A C7A . . 130.93(13) ?
C9A C8A C7A . . 108.81(11) ?
C10A C9A C8A . . 120.14(13) ?
C10A C9A C1A . . 129.34(12) ?
C8A C9A C1A . . 110.52(12) ?
C9A C10A C11A . . 118.39(15) ?
C12A C11A C10A . . 121.20(17) ?
C13A C12A C11A . . 120.46(15) ?
C12A C13A C8A . . 119.55(15) ?
O1B C1B C9B . . 112.47(12) ?
O1B C1B C2B . . 112.53(11) ?
C9B C1B C2B . . 101.69(10) ?
O1B C1B C14B . . 106.07(10) ?
C9B C1B C14B . . 111.94(12) ?
C2B C1B C14B . . 112.31(13) ?
C3B C2B C7B . . 120.22(16) ?
C3B C2B C1B . . 129.36(15) ?
C7B C2B C1B . . 110.42(12) ?
C2B C3B C4B . . 118.75(19) ?
C5B C4B C3B . . 120.64(18) ?
C4B C5B C6B . . 121.60(18) ?
C5B C6B C7B . . 118.01(18) ?
C2B C7B C6B . . 120.76(14) ?
C2B C7B C8B . . 108.75(11) ?
C6B C7B C8B . . 130.49(13) ?
C13B C8B C9B . . 120.24(13) ?
C13B C8B C7B . . 131.01(12) ?
C9B C8B C7B . . 108.75(11) ?
C10B C9B C8B . . 120.07(14) ?
C10B C9B C1B . . 129.62(13) ?
C8B C9B C1B . . 110.29(12) ?
C9B C10B C11B . . 119.09(16) ?
C12B C11B C10B . . 120.91(17) ?
C11B C12B C13B . . 120.76(17) ?
C12B C13B C8B . . 118.92(16) ?
C1A O1A H1A . . 109.3(13) ?
C2A C3A H3A . . 120.7 ?
C4A C3A H3A . . 120.7 ?
C5A C4A H4A . . 119.5 ?
C3A C4A H4A . . 119.5 ?
C4A C5A H5A . . 119.4 ?
C6A C5A H5A . . 119.4 ?
C7A C6A H6A . . 121.1 ?
C5A C6A H6A . . 121.1 ?
C9A C10A H10A . . 120.8 ?
C11A C10A H10A . . 120.8 ?
C12A C11A H11A . . 119.4 ?
C10A C11A H11A . . 119.4 ?
C13A C12A H12A . . 119.8 ?
C11A C12A H12A . . 119.8 ?
C12A C13A H13A . . 120.2 ?
C8A C13A H13A . . 120.2 ?
C1A C14A H14A . . 109.5 ?
C1A C14A H14B . . 109.5 ?
H14A C14A H14B . . 109.5 ?
C1A C14A H14C . . 109.5 ?
H14A C14A H14C . . 109.5 ?
H14B C14A H14C . . 109.5 ?
C4B C3B H3B . . 120.6 ?
C2B C3B H3B . . 120.6 ?
C5B C4B H4B . . 119.7 ?
C3B C4B H4B . . 119.7 ?
C4B C5B H5B . . 119.2 ?
C6B C5B H5B . . 119.2 ?
C5B C6B H6B . . 121.0 ?
C7B C6B H6B . . 121.0 ?
C9B C10B H10B . . 120.5 ?
C11B C10B H10B . . 120.5 ?
C12B C11B H11B . . 119.5 ?
C10B C11B H11B . . 119.5 ?
C11B C12B H12B . . 119.6 ?
C13B C12B H12B . . 119.6 ?
C12B C13B H13B . . 120.5 ?
C8B C13B H13B . . 120.5 ?
C1B C14B H14D . . 109.5 ?
C1B C14B H14E . . 109.5 ?
H14D C14B H14E . . 109.5 ?
C1B C14B H14F . . 109.5 ?
H14D C14B H14F . . 109.5 ?
H14E C14B H14F . . 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
O1A C1A . 1.4384(15) ?
C1A C2A . 1.519(2) ?
C1A C9A . 1.5204(18) ?
C1A C14A . 1.5237(18) ?
C2A C3A . 1.378(2) ?
C2A C7A . 1.4001(19) ?
C3A C4A . 1.380(3) ?
C4A C5A . 1.376(3) ?
C5A C6A . 1.409(3) ?
C6A C7A . 1.391(2) ?
C7A C8A . 1.464(2) ?
C8A C13A . 1.3901(18) ?
C8A C9A . 1.3976(17) ?
C9A C10A . 1.381(2) ?
C10A C11A . 1.402(2) ?
C11A C12A . 1.371(3) ?
C12A C13A . 1.369(3) ?
O1B C1B . 1.4342(15) ?
C1B C9B . 1.518(2) ?
C1B C2B . 1.521(2) ?
C1B C14B . 1.5265(17) ?
C2B C3B . 1.388(2) ?
C2B C7B . 1.3901(18) ?
C3B C4B . 1.388(3) ?
C4B C5B . 1.373(4) ?
C5B C6B . 1.380(3) ?
C6B C7B . 1.3962(19) ?
C7B C8B . 1.4620(19) ?
C8B C13B . 1.3909(19) ?
C8B C9B . 1.3948(17) ?
C9B C10B . 1.382(2) ?
C10B C11B . 1.384(3) ?
C11B C12B . 1.371(3) ?
C12B C13B . 1.380(3) ?
O1A H1A . 0.91(2) ?
C3A H3A . 0.9500 ?
C4A H4A . 0.9500 ?
C5A H5A . 0.9500 ?
C6A H6A . 0.9500 ?
C10A H10A . 0.9500 ?
C11A H11A . 0.9500 ?
C12A H12A . 0.9500 ?
C13A H13A . 0.9500 ?
C14A H14A . 0.9800 ?
C14A H14B . 0.9800 ?
C14A H14C . 0.9800 ?
O1B H1B . 0.85(2) ?
C3B H3B . 0.9500 ?
C4B H4B . 0.9500 ?
C5B H5B . 0.9500 ?
C6B H6B . 0.9500 ?
C10B H10B . 0.9500 ?
C11B H11B . 0.9500 ?
C12B H12B . 0.9500 ?
C13B H13B . 0.9500 ?
C14B H14D . 0.9800 ?
C14B H14E . 0.9800 ?
C14B H14F . 0.9800 ?
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
O1A H1A O1B 2_666 0.91(2) 1.84(2) 2.7280(10) 162(2)
O1B H1B O1A . 0.85(2) 1.91(2) 2.7360(10) 161(2)
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
C1A O1A O1B C1B . . . . -53.6(2) n
C1A O1A O1B O1A . . . 2_666 129.80(10) n
C1A O1A O1B O1A . . 2_666 2_666 -145.10(10) n
O1B O1A C1A C14A . . . . 48.9(2) ?
O1B O1A C1A C14A 2_666 . . . 166.50(10) n
C9A C1A C2A C7A . . . . -1.00(10) n
C1A C2A C7A C8A . . . . 0.40(10) n
C6A C7A C8A C13A . . . . 2.5(2) ?
C2A C7A C8A C9A . . . . 0.50(10) n
C7A C8A C9A C1A . . . . -1.20(10) n
C2A C1A C9A C8A . . . . 1.30(10) n
O1A C1A C2A C3A . . . . 57.90(19) ?
C9A C1A C2A C3A . . . . 177.24(15) ?
C14A C1A C2A C3A . . . . -62.09(18) ?
O1A C1A C2A C7A . . . . -120.36(12) ?
C14A C1A C2A C7A . . . . 119.65(12) ?
C7A C2A C3A C4A . . . . 0.3(3) ?
C1A C2A C3A C4A . . . . -177.77(16) ?
C2A C3A C4A C5A . . . . -0.2(3) ?
C3A C4A C5A C6A . . . . -0.2(3) ?
C4A C5A C6A C7A . . . . 0.6(3) ?
C5A C6A C7A C2A . . . . -0.5(2) ?
C5A C6A C7A C8A . . . . 177.05(14) ?
C3A C2A C7A C6A . . . . 0.1(2) ?
C1A C2A C7A C6A . . . . 178.44(12) ?
C3A C2A C7A C8A . . . . -178.01(14) ?
C2A C7A C8A C13A . . . . -179.79(13) ?
C6A C7A C8A C9A . . . . -177.25(13) ?
C13A C8A C9A C10A . . . . -0.50(19) ?
C7A C8A C9A C10A . . . . 179.24(12) ?
C13A C8A C9A C1A . . . . 179.07(11) ?
O1A C1A C9A C10A . . . . -59.46(17) ?
C2A C1A C9A C10A . . . . -179.15(14) ?
C14A C1A C9A C10A . . . . 59.45(18) ?
O1A C1A C9A C8A . . . . 121.03(11) ?
C14A C1A C9A C8A . . . . -120.07(13) ?
C8A C9A C10A C11A . . . . -0.5(2) ?
C1A C9A C10A C11A . . . . 180.00(14) ?
C9A C10A C11A C12A . . . . 0.9(3) ?
C10A C11A C12A C13A . . . . -0.3(3) ?
C11A C12A C13A C8A . . . . -0.7(3) ?
C9A C8A C13A C12A . . . . 1.1(2) ?
C7A C8A C13A C12A . . . . -178.54(14) ?
C1A O1A O1B C1B 2_666 2_666 . . -30.0(2) n
O1B O1A O1B C1B 2_666 . . . 176.70(10) n
O1B O1A O1B C1B 2_666 2_666 . . -175.1(2) n
O1A O1B C1B C14B . . . . -155.80(10) n
O1A O1B C1B C14B 2_666 . . . 18.7(2) ?
C9B C1B C2B C7B . . . . 3.00(10) n
C1B C2B C7B C8B . . . . -1.70(10) n
C2B C7B C8B C9B . . . . -0.40(10) n
C7B C8B C9B C1B . . . . 2.40(10) n
C2B C1B C9B C8B . . . . -3.20(10) n
O1B C1B C2B C3B . . . . -56.77(18) ?
C9B C1B C2B C3B . . . . -177.33(13) ?
C14B C1B C2B C3B . . . . 62.85(18) ?
O1B C1B C2B C7B . . . . 123.52(12) ?
C14B C1B C2B C7B . . . . -116.87(13) ?
C7B C2B C3B C4B . . . . 0.9(2) ?
C1B C2B C3B C4B . . . . -178.80(14) ?
C2B C3B C4B C5B . . . . 0.1(3) ?
C3B C4B C5B C6B . . . . -1.1(3) ?
C4B C5B C6B C7B . . . . 1.0(2) ?
C3B C2B C7B C6B . . . . -0.98(19) ?
C1B C2B C7B C6B . . . . 178.77(11) ?
C3B C2B C7B C8B . . . . 178.53(11) ?
C5B C6B C7B C2B . . . . 0.0(2) ?
C5B C6B C7B C8B . . . . -179.37(13) ?
C2B C7B C8B C13B . . . . 179.34(13) ?
C6B C7B C8B C13B . . . . -1.2(2) ?
C6B C7B C8B C9B . . . . 179.04(13) ?
C13B C8B C9B C10B . . . . 1.29(18) ?
C7B C8B C9B C10B . . . . -178.95(11) ?
C13B C8B C9B C1B . . . . -177.40(11) ?
O1B C1B C9B C10B . . . . 57.68(17) ?
C2B C1B C9B C10B . . . . 178.28(13) ?
C14B C1B C9B C10B . . . . -61.64(18) ?
O1B C1B C9B C8B . . . . -123.80(11) ?
C14B C1B C9B C8B . . . . 116.89(13) ?
C8B C9B C10B C11B . . . . -0.2(2) ?
C1B C9B C10B C11B . . . . 178.20(14) ?
C9B C10B C11B C12B . . . . -0.9(3) ?
C10B C11B C12B C13B . . . . 0.9(3) ?
C11B C12B C13B C8B . . . . 0.2(3) ?
C9B C8B C13B C12B . . . . -1.3(2) ?
C7B C8B C13B C12B . . . . 179.03(13) ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 ChemSpider 86605
