#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:30:24 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257121 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/52/4135237.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_4135237
loop_
_publ_author_name
'Börjesson, Marino'
'Janssen-Müller, Daniel'
'Sahoo, Basudev'
'Duan, Yaya'
'Wang, Xueqiang'
'Martin, Ruben'
_publ_section_title
;
 Remote sp² C-H Carboxylation via Catalytic 1,4-Ni Migration
 with CO₂.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16234
_journal_page_last               16239
_journal_paper_doi               10.1021/jacs.0c08810
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C18 H16 O2'
_chemical_formula_weight         264.31
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.588(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8492(9)
_cell_length_b                   8.7623(4)
_cell_length_c                   19.0314(10)
_cell_measurement_reflns_used    12928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9880
_cell_measurement_theta_min      2.5000
_cell_volume                     2761.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.37f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.37f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.37f (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXL-2018 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_solution    Sir2014
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29947
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.178
_diffrn_reflns_theta_min         2.177
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro 1.171.38.37f (Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         8891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0683P)²+0.5818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7074
_reflns_number_total             8891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c08810_si_001.cif
_cod_data_source_block           mb7isomer
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4135236--4135241.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4135237
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.14701(5) 0.08361(9) 0.20336(4) 0.02200(16) Uani 1 1 d . . . . .
O2A O 0.24172(5) 0.08338(9) 0.13376(4) 0.02045(16) Uani 1 1 d . . . . .
H2A H 0.264958 0.027988 0.165770 0.031 Uiso 1 1 calc R U . . .
C1A C 0.17171(6) 0.12619(10) 0.14861(5) 0.01452(17) Uani 1 1 d . . . . .
C2A C 0.12593(6) 0.24167(11) 0.09798(5) 0.01488(17) Uani 1 1 d . . . . .
C3A C 0.10710(6) 0.22198(10) 0.02600(5) 0.01436(17) Uani 1 1 d . . . . .
C4A C 0.12139(6) 0.07874(10) -0.01187(5) 0.01416(17) Uani 1 1 d . . . . .
C5A C 0.11104(6) -0.06645(11) 0.01733(5) 0.01727(19) Uani 1 1 d . . . . .
H5A H 0.093872 -0.073542 0.060948 0.021 Uiso 1 1 calc R U . . .
C6A C 0.12618(7) -0.19925(12) -0.01824(6) 0.0209(2) Uani 1 1 d . . . . .
H6A H 0.119223 -0.294215 0.001600 0.025 Uiso 1 1 calc R U . . .
C7A C 0.15203(7) -0.18910(12) -0.08428(6) 0.0222(2) Uani 1 1 d . . . . .
H7A H 0.164596 -0.277029 -0.107326 0.027 Uiso 1 1 calc R U . . .
C8A C 0.15866(6) -0.04655(12) -0.11487(5) 0.0196(2) Uani 1 1 d . . . . .
H8A H 0.174355 -0.040697 -0.159161 0.023 Uiso 1 1 calc R U . . .
C9A C 0.14229(6) 0.08870(11) -0.08063(5) 0.01525(18) Uani 1 1 d . . . . .
C10A C 0.14377(6) 0.23977(12) -0.11999(5) 0.01807(19) Uani 1 1 d . . . . .
H10A H 0.100432 0.239852 -0.161320 0.022 Uiso 1 1 calc R U . . .
H10B H 0.194350 0.247472 -0.137216 0.022 Uiso 1 1 calc R U . . .
C11A C 0.13472(6) 0.38047(11) -0.07421(5) 0.01786(19) Uani 1 1 d . . . . .
H11A H 0.116618 0.466543 -0.105071 0.021 Uiso 1 1 calc R U . . .
H11B H 0.186679 0.406318 -0.045485 0.021 Uiso 1 1 calc R U . . .
C12A C 0.07316(6) 0.34933(11) -0.02470(5) 0.01590(18) Uani 1 1 d . . . . .
H12A H 0.065241 0.440624 0.002007 0.019 Uiso 1 1 calc R U . . .
H12B H 0.021542 0.319222 -0.052783 0.019 Uiso 1 1 calc R U . . .
C13A C 0.10888(6) 0.38692(11) 0.13489(5) 0.01485(18) Uani 1 1 d . . . . .
C14A C 0.15471(6) 0.51832(11) 0.12811(5) 0.01756(19) Uani 1 1 d . . . . .
H14A H 0.195301 0.514600 0.100994 0.021 Uiso 1 1 calc R U . . .
C15A C 0.13990(6) 0.65490(11) 0.16179(5) 0.0193(2) Uani 1 1 d . . . . .
H15A H 0.170146 0.741536 0.156497 0.023 Uiso 1 1 calc R U . . .
C16A C 0.07952(7) 0.66082(12) 0.20340(5) 0.0205(2) Uani 1 1 d . . . . .
H16A H 0.069587 0.751332 0.225794 0.025 Uiso 1 1 calc R U . . .
C17A C 0.03412(7) 0.52997(12) 0.21121(5) 0.0209(2) Uani 1 1 d . . . . .
H17A H -0.005769 0.533562 0.239071 0.025 Uiso 1 1 calc R U . . .
C18A C 0.04865(6) 0.39385(12) 0.17719(5) 0.01846(19) Uani 1 1 d . . . . .
H18A H 0.018306 0.307407 0.182578 0.022 Uiso 1 1 calc R U . . .
O1B O 0.24029(4) 0.92979(9) 0.31055(4) 0.01929(15) Uani 1 1 d . . . . .
H1B H 0.214101 0.976359 0.276668 0.029 Uiso 1 1 calc R U . . .
O2B O 0.32694(5) 0.90775(9) 0.23415(4) 0.02303(17) Uani 1 1 d . . . . .
C1B C 0.30871(6) 0.88286(11) 0.29377(5) 0.01516(18) Uani 1 1 d . . . . .
C2B C 0.36193(6) 0.78550(11) 0.34871(5) 0.01572(18) Uani 1 1 d . . . . .
C3B C 0.38530(6) 0.82597(11) 0.41887(5) 0.01651(18) Uani 1 1 d . . . . .
C4B C 0.37244(6) 0.98038(11) 0.44813(5) 0.01679(18) Uani 1 1 d . . . . .
C5B C 0.37164(6) 1.11328(11) 0.40572(5) 0.01847(19) Uani 1 1 d . . . . .
H5B H 0.380963 1.104515 0.359220 0.022 Uiso 1 1 calc R U . . .
C6B C 0.35719(7) 1.25693(12) 0.43213(6) 0.0204(2) Uani 1 1 d . . . . .
H6B H 0.356245 1.342677 0.403193 0.025 Uiso 1 1 calc R U . . .
C7B C 0.34409(7) 1.27186(12) 0.50242(6) 0.0215(2) Uani 1 1 d . . . . .
H7B H 0.331775 1.366592 0.519668 0.026 Uiso 1 1 calc R U . . .
C8B C 0.34970(7) 1.14313(12) 0.54633(6) 0.0210(2) Uani 1 1 d . . . . .
H8B H 0.343319 1.154116 0.593577 0.025 Uiso 1 1 calc R U . . .
C9B C 0.36474(6) 0.99740(12) 0.52086(5) 0.01838(19) Uani 1 1 d . . . . .
C10B C 0.37505(7) 0.86272(12) 0.57262(6) 0.0234(2) Uani 1 1 d . . . . .
H10C H 0.332907 0.866592 0.601121 0.028 Uiso 1 1 calc R U . . .
H10D H 0.426570 0.872015 0.604856 0.028 Uiso 1 1 calc R U . . .
C11B C 0.37149(7) 0.70832(12) 0.53470(5) 0.0215(2) Uani 1 1 d . . . . .
H11C H 0.315945 0.684537 0.513777 0.026 Uiso 1 1 calc R U . . .
H11D H 0.391368 0.629204 0.569098 0.026 Uiso 1 1 calc R U . . .
C12B C 0.42313(6) 0.71169(12) 0.47549(5) 0.0197(2) Uani 1 1 d . . . . .
H12C H 0.478037 0.741835 0.495475 0.024 Uiso 1 1 calc R U . . .
H12D H 0.424505 0.611142 0.454419 0.024 Uiso 1 1 calc R U . . .
C13B C 0.38349(6) 0.63679(11) 0.31818(5) 0.01581(18) Uani 1 1 d . . . . .
C14B C 0.46326(6) 0.58122(12) 0.32950(6) 0.0196(2) Uani 1 1 d . . . . .
H14B H 0.504536 0.637844 0.356663 0.024 Uiso 1 1 calc R U . . .
C15B C 0.48099(7) 0.44113(13) 0.30014(6) 0.0244(2) Uani 1 1 d . . . . .
H15B H 0.533935 0.405873 0.307542 0.029 Uiso 1 1 calc R U . . .
C16B C 0.41933(8) 0.35453(13) 0.25984(6) 0.0262(2) Uani 1 1 d . . . . .
H16B H 0.431042 0.260937 0.241084 0.031 Uiso 1 1 calc R U . . .
C17B C 0.33989(7) 0.40893(13) 0.24776(6) 0.0233(2) Uani 1 1 d . . . . .
H17B H 0.298648 0.351449 0.221055 0.028 Uiso 1 1 calc R U . . .
C18B C 0.32271(6) 0.54977(12) 0.27591(5) 0.01830(19) Uani 1 1 d . . . . .
H18B H 0.270060 0.586642 0.266503 0.022 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1A C1A O2A 122.91(9) . . ?
O1A C1A C2A 121.62(9) . . ?
O2A C1A C2A 115.28(8) . . ?
C3A C2A C13A 123.23(8) . . ?
C3A C2A C1A 123.78(8) . . ?
C13A C2A C1A 112.83(8) . . ?
C2A C3A C4A 124.50(8) . . ?
C2A C3A C12A 122.59(8) . . ?
C4A C3A C12A 112.82(8) . . ?
C5A C4A C9A 119.21(8) . . ?
C5A C4A C3A 121.76(8) . . ?
C9A C4A C3A 118.97(8) . . ?
C6A C5A C4A 120.97(9) . . ?
C5A C6A C7A 119.72(9) . . ?
C8A C7A C6A 119.51(9) . . ?
C7A C8A C9A 121.73(9) . . ?
C8A C9A C4A 118.64(9) . . ?
C8A C9A C10A 118.87(8) . . ?
C4A C9A C10A 122.42(8) . . ?
C9A C10A C11A 114.01(8) . . ?
C10A C11A C12A 110.60(8) . . ?
C3A C12A C11A 107.48(8) . . ?
C14A C13A C18A 118.88(9) . . ?
C14A C13A C2A 119.63(9) . . ?
C18A C13A C2A 121.48(9) . . ?
C15A C14A C13A 120.71(9) . . ?
C16A C15A C14A 119.94(9) . . ?
C15A C16A C17A 119.81(9) . . ?
C18A C17A C16A 120.18(9) . . ?
C17A C18A C13A 120.46(9) . . ?
O2B C1B O1B 122.57(9) . . ?
O2B C1B C2B 120.94(9) . . ?
O1B C1B C2B 116.32(8) . . ?
C3B C2B C13B 123.87(9) . . ?
C3B C2B C1B 123.87(9) . . ?
C13B C2B C1B 112.22(8) . . ?
C2B C3B C4B 124.28(9) . . ?
C2B C3B C12B 121.90(9) . . ?
C4B C3B C12B 113.73(8) . . ?
C5B C4B C9B 118.41(9) . . ?
C5B C4B C3B 121.28(9) . . ?
C9B C4B C3B 120.23(9) . . ?
C6B C5B C4B 121.43(9) . . ?
C5B C6B C7B 119.82(10) . . ?
C8B C7B C6B 119.38(10) . . ?
C7B C8B C9B 121.61(9) . . ?
C8B C9B C4B 119.06(9) . . ?
C8B C9B C10B 119.09(9) . . ?
C4B C9B C10B 121.82(9) . . ?
C9B C10B C11B 112.91(8) . . ?
C10B C11B C12B 110.42(9) . . ?
C3B C12B C11B 108.06(8) . . ?
C18B C13B C14B 118.34(9) . . ?
C18B C13B C2B 119.39(9) . . ?
C14B C13B C2B 122.27(9) . . ?
C15B C14B C13B 120.56(10) . . ?
C16B C15B C14B 120.17(10) . . ?
C15B C16B C17B 119.85(10) . . ?
C18B C17B C16B 119.82(10) . . ?
C17B C18B C13B 121.23(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C1A 1.2480(12) . ?
O2A C1A 1.3171(12) . ?
C1A C2A 1.5080(13) . ?
C2A C3A 1.3592(13) . ?
C2A C13A 1.5065(13) . ?
C3A C4A 1.4888(13) . ?
C3A C12A 1.5167(13) . ?
C4A C5A 1.4119(13) . ?
C4A C9A 1.4190(13) . ?
C5A C6A 1.3931(14) . ?
C6A C7A 1.4067(15) . ?
C7A C8A 1.3912(15) . ?
C8A C9A 1.4040(13) . ?
C9A C10A 1.5234(13) . ?
C10A C11A 1.5333(14) . ?
C11A C12A 1.5484(14) . ?
C13A C14A 1.4054(14) . ?
C13A C18A 1.4079(14) . ?
C14A C15A 1.4014(14) . ?
C15A C16A 1.4004(15) . ?
C16A C17A 1.4013(16) . ?
C17A C18A 1.4000(14) . ?
O1B C1B 1.3172(12) . ?
O2B C1B 1.2481(11) . ?
C1B C2B 1.5101(13) . ?
C2B C3B 1.3676(13) . ?
C2B C13B 1.4983(13) . ?
C3B C4B 1.4940(14) . ?
C3B C12B 1.5224(13) . ?
C4B C5B 1.4155(14) . ?
C4B C9B 1.4215(14) . ?
C5B C6B 1.3933(14) . ?
C6B C7B 1.4013(15) . ?
C7B C8B 1.3966(15) . ?
C8B C9B 1.4053(14) . ?
C9B C10B 1.5266(14) . ?
C10B C11B 1.5294(15) . ?
C11B C12B 1.5453(15) . ?
C13B C18B 1.4053(14) . ?
C13B C14B 1.4084(14) . ?
C14B C15B 1.4034(15) . ?
C15B C16B 1.3966(18) . ?
C16B C17B 1.3996(17) . ?
C17B C18B 1.3967(14) . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C1A C2A C3A -130.56(11) . . . . ?
O2A C1A C2A C3A 54.40(13) . . . . ?
O1A C1A C2A C13A 53.99(12) . . . . ?
O2A C1A C2A C13A -121.06(9) . . . . ?
C13A C2A C3A C4A -178.49(9) . . . . ?
C1A C2A C3A C4A 6.51(16) . . . . ?
C13A C2A C3A C12A 5.09(15) . . . . ?
C1A C2A C3A C12A -169.90(9) . . . . ?
C2A C3A C4A C5A 37.26(15) . . . . ?
C12A C3A C4A C5A -146.01(9) . . . . ?
C2A C3A C4A C9A -145.73(10) . . . . ?
C12A C3A C4A C9A 31.00(12) . . . . ?
C9A C4A C5A C6A 4.23(15) . . . . ?
C3A C4A C5A C6A -178.76(9) . . . . ?
C4A C5A C6A C7A -0.11(16) . . . . ?
C5A C6A C7A C8A -2.90(16) . . . . ?
C6A C7A C8A C9A 1.75(16) . . . . ?
C7A C8A C9A C4A 2.37(15) . . . . ?
C7A C8A C9A C10A -174.82(10) . . . . ?
C5A C4A C9A C8A -5.29(14) . . . . ?
C3A C4A C9A C8A 177.62(9) . . . . ?
C5A C4A C9A C10A 171.79(9) . . . . ?
C3A C4A C9A C10A -5.30(14) . . . . ?
C8A C9A C10A C11A -173.30(9) . . . . ?
C4A C9A C10A C11A 9.63(13) . . . . ?
C9A C10A C11A C12A -38.53(11) . . . . ?
C2A C3A C12A C11A 117.48(10) . . . . ?
C4A C3A C12A C11A -59.32(10) . . . . ?
C10A C11A C12A C3A 63.31(10) . . . . ?
C3A C2A C13A C14A -71.66(13) . . . . ?
C1A C2A C13A C14A 103.83(10) . . . . ?
C3A C2A C13A C18A 109.35(12) . . . . ?
C1A C2A C13A C18A -75.16(12) . . . . ?
C18A C13A C14A C15A -1.13(14) . . . . ?
C2A C13A C14A C15A 179.86(9) . . . . ?
C13A C14A C15A C16A 0.76(15) . . . . ?
C14A C15A C16A C17A 0.01(15) . . . . ?
C15A C16A C17A C18A -0.39(15) . . . . ?
C16A C17A C18A C13A 0.01(15) . . . . ?
C14A C13A C18A C17A 0.74(15) . . . . ?
C2A C13A C18A C17A 179.74(9) . . . . ?
O2B C1B C2B C3B 132.49(11) . . . . ?
O1B C1B C2B C3B -52.14(14) . . . . ?
O2B C1B C2B C13B -49.77(12) . . . . ?
O1B C1B C2B C13B 125.61(9) . . . . ?
C13B C2B C3B C4B 172.58(9) . . . . ?
C1B C2B C3B C4B -9.93(16) . . . . ?
C13B C2B C3B C12B -11.05(15) . . . . ?
C1B C2B C3B C12B 166.43(9) . . . . ?
C2B C3B C4B C5B -30.77(15) . . . . ?
C12B C3B C4B C5B 152.60(9) . . . . ?
C2B C3B C4B C9B 152.42(10) . . . . ?
C12B C3B C4B C9B -24.20(13) . . . . ?
C9B C4B C5B C6B -5.14(15) . . . . ?
C3B C4B C5B C6B 178.00(9) . . . . ?
C4B C5B C6B C7B 0.82(16) . . . . ?
C5B C6B C7B C8B 3.18(16) . . . . ?
C6B C7B C8B C9B -2.80(16) . . . . ?
C7B C8B C9B C4B -1.57(16) . . . . ?
C7B C8B C9B C10B 176.49(10) . . . . ?
C5B C4B C9B C8B 5.43(15) . . . . ?
C3B C4B C9B C8B -177.67(9) . . . . ?
C5B C4B C9B C10B -172.57(10) . . . . ?
C3B C4B C9B C10B 4.33(15) . . . . ?
C8B C9B C10B C11B 166.72(10) . . . . ?
C4B C9B C10B C11B -15.28(15) . . . . ?
C9B C10B C11B C12B 45.17(12) . . . . ?
C2B C3B C12B C11B -123.32(10) . . . . ?
C4B C3B C12B C11B 53.39(11) . . . . ?
C10B C11B C12B C3B -64.69(11) . . . . ?
C3B C2B C13B C18B 131.03(11) . . . . ?
C1B C2B C13B C18B -46.71(12) . . . . ?
C3B C2B C13B C14B -49.84(14) . . . . ?
C1B C2B C13B C14B 132.41(9) . . . . ?
C18B C13B C14B C15B -1.04(14) . . . . ?
C2B C13B C14B C15B 179.82(9) . . . . ?
C13B C14B C15B C16B -0.61(15) . . . . ?
C14B C15B C16B C17B 1.06(16) . . . . ?
C15B C16B C17B C18B 0.17(16) . . . . ?
C16B C17B C18B C13B -1.88(15) . . . . ?
C14B C13B C18B C17B 2.30(14) . . . . ?
C2B C13B C18B C17B -178.55(9) . . . . ?
