#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/64/2226441.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_2226441
loop_
_publ_author_name
'Valkonen, Arto'
'Lahtinen, Tanja'
'Rissanen, Kari'
_publ_section_title
;
 (E)-7-(Pyren-1-yl)hept-6-enoic acid
;
_journal_coeditor_code           FJ2323
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1837
_journal_page_last               o1838
_journal_paper_doi               10.1107/S1600536810024499
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H20 O2'
_chemical_formula_moiety         'C23 H20 O2'
_chemical_formula_sum            'C23 H20 O2'
_chemical_formula_weight         328.39
_chemical_name_systematic
;
(E)-7-(Pyren-1-yl)hept-6-enoic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.287(2)
_cell_angle_beta                 103.064(2)
_cell_angle_gamma                98.391(2)
_cell_formula_units_Z            6
_cell_length_a                   10.7785(3)
_cell_length_b                   13.3315(4)
_cell_length_c                   18.9574(6)
_cell_measurement_reflns_used    10136
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_volume                     2525.64(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2005)'
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker--Nonius Kappa CCD diffractometer with an APEXII detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15113
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         8885
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0639
_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)+(0.0510P)²+2.3851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                5729
_reflns_number_total             8885
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fj2323.cif
_cod_data_source_block           I
_cod_original_cell_volume        2525.64(13)
_cod_database_code               2226441
_cod_database_fobs_code          2226441
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O O1A 0.7011(2) 1.28351(14) 0.93924(11) 0.0334(5) Uani d . 1 . .
O O2A 0.7089(2) 1.14559(15) 0.98730(11) 0.0325(5) Uani d D 1 . .
H H2O 0.700(3) 1.190(2) 1.0269(14) 0.049 Uiso d D 1 . .
C C1A 0.6787(3) 0.9784(2) 0.45311(15) 0.0231(6) Uani d . 1 . .
C C2A 0.6764(3) 0.8741(2) 0.45537(15) 0.0270(6) Uani d . 1 . .
H H2A 0.6868 0.8584 0.5025 0.032 Uiso calc R 1 . .
C C3A 0.6597(3) 0.7931(2) 0.39162(15) 0.0273(6) Uani d . 1 . .
H H3A 0.6569 0.7231 0.3956 0.033 Uiso calc R 1 . .
C C4A 0.6467(2) 0.8129(2) 0.32122(15) 0.0217(6) Uani d . 1 . .
C C5A 0.6330(3) 0.7317(2) 0.25410(15) 0.0262(6) Uani d . 1 . .
H H5A 0.6293 0.6610 0.2567 0.031 Uiso calc R 1 . .
C C6A 0.6252(3) 0.7529(2) 0.18704(16) 0.0285(6) Uani d . 1 . .
H H6A 0.6174 0.6973 0.1437 0.034 Uiso calc R 1 . .
C C7A 0.6286(2) 0.8582(2) 0.18038(15) 0.0227(6) Uani d . 1 . .
C C8A 0.6204(3) 0.8833(2) 0.11204(16) 0.0307(7) Uani d . 1 . .
H H8A 0.6140 0.8292 0.0681 0.037 Uiso calc R 1 . .
C C9A 0.6215(3) 0.9859(2) 0.10714(16) 0.0327(7) Uani d . 1 . .
H H9A 0.6178 1.0014 0.0603 0.039 Uiso calc R 1 . .
C C10A 0.6281(3) 1.0657(2) 0.17000(16) 0.0290(7) Uani d . 1 . .
H H10A 0.6262 1.1352 0.1658 0.035 Uiso calc R 1 . .
C C11A 0.6375(2) 1.0444(2) 0.23970(15) 0.0228(6) Uani d . 1 . .
C C12A 0.6431(3) 1.1248(2) 0.30620(15) 0.0259(6) Uani d . 1 . .
H H12A 0.6378 1.1940 0.3025 0.031 Uiso calc R 1 . .
C C13A 0.6556(3) 1.1044(2) 0.37389(15) 0.0235(6) Uani d . 1 . .
H H13A 0.6598 1.1598 0.4166 0.028 Uiso calc R 1 . .
C C14A 0.6628(2) 1.0011(2) 0.38260(14) 0.0199(6) Uani d . 1 . .
C C15A 0.6496(2) 0.91896(19) 0.31704(14) 0.0190(6) Uani d . 1 . .
C C16A 0.6386(2) 0.9403(2) 0.24570(14) 0.0203(6) Uani d . 1 . .
C C17A 0.6997(3) 1.0615(2) 0.52346(16) 0.0299(7) Uani d . 1 . .
H H17A 0.7488 1.1286 0.5272 0.036 Uiso calc R 1 . .
C C18A 0.6569(3) 1.0513(2) 0.58107(15) 0.0292(7) Uani d . 1 . .
H H18A 0.6067 0.9841 0.5762 0.035 Uiso calc R 1 . .
C C19A 0.6775(3) 1.1329(2) 0.65390(15) 0.0256(6) Uani d . 1 . .
H H19A 0.6015 1.1670 0.6512 0.031 Uiso calc R 1 . .
H H19B 0.7553 1.1878 0.6613 0.031 Uiso calc R 1 . .
C C20A 0.6958(3) 1.08693(19) 0.72159(14) 0.0214(6) Uani d . 1 . .
H H20A 0.6226 1.0268 0.7117 0.026 Uiso calc R 1 . .
H H20B 0.7772 1.0597 0.7276 0.026 Uiso calc R 1 . .
C C21A 0.7024(3) 1.1674(2) 0.79478(14) 0.0219(6) Uani d . 1 . .
H H21A 0.6236 1.1980 0.7880 0.026 Uiso calc R 1 . .
H H21B 0.7792 1.2252 0.8068 0.026 Uiso calc R 1 . .
C C22A 0.7118(3) 1.1178(2) 0.86038(14) 0.0237(6) Uani d . 1 . .
H H22A 0.6393 1.0559 0.8460 0.028 Uiso calc R 1 . .
H H22B 0.7943 1.0923 0.8693 0.028 Uiso calc R 1 . .
C C23A 0.7074(3) 1.1910(2) 0.93228(15) 0.0248(6) Uani d . 1 . .
O O1B 1.0145(2) 1.00042(15) 0.91661(11) 0.0400(5) Uani d . 1 . .
O O2B 0.9862(2) 0.85927(15) 0.95987(11) 0.0336(5) Uani d D 1 . .
H H2P 0.980(3) 0.906(2) 0.9987(14) 0.050 Uiso d D 1 . .
C C1B 1.0025(2) 0.7018(2) 0.43238(15) 0.0218(6) Uani d . 1 . .
C C2B 1.0249(2) 0.6030(2) 0.43784(15) 0.0237(6) Uani d . 1 . .
H H2B 1.0365 0.5880 0.4853 0.028 Uiso calc R 1 . .
C C3B 1.0308(2) 0.5264(2) 0.37656(15) 0.0236(6) Uani d . 1 . .
H H3B 1.0465 0.4602 0.3826 0.028 Uiso calc R 1 . .
C C4B 1.0140(2) 0.5448(2) 0.30571(15) 0.0215(6) Uani d . 1 . .
C C5B 1.0173(3) 0.4662(2) 0.24065(15) 0.0256(6) Uani d . 1 . .
H H5B 1.0297 0.3987 0.2454 0.031 Uiso calc R 1 . .
C C6B 1.0032(3) 0.4859(2) 0.17310(16) 0.0274(6) Uani d . 1 . .
H H6B 1.0057 0.4320 0.1311 0.033 Uiso calc R 1 . .
C C7B 0.9844(2) 0.5867(2) 0.16315(15) 0.0235(6) Uani d . 1 . .
C C8B 0.9707(3) 0.6100(2) 0.09403(16) 0.0311(7) Uani d . 1 . .
H H8B 0.9738 0.5575 0.0514 0.037 Uiso calc R 1 . .
C C9B 0.9528(3) 0.7079(2) 0.08623(16) 0.0310(7) Uani d . 1 . .
H H9B 0.9438 0.7219 0.0386 0.037 Uiso calc R 1 . .
C C10B 0.9478(3) 0.7860(2) 0.14783(15) 0.0269(6) Uani d . 1 . .
H H10B 0.9352 0.8530 0.1419 0.032 Uiso calc R 1 . .
C C11B 0.9612(2) 0.7668(2) 0.21823(15) 0.0226(6) Uani d . 1 . .
C C12B 0.9575(3) 0.8450(2) 0.28320(15) 0.0245(6) Uani d . 1 . .
H H12B 0.9458 0.9127 0.2785 0.029 Uiso calc R 1 . .
C C13B 0.9702(2) 0.8255(2) 0.35100(15) 0.0234(6) Uani d . 1 . .
H H13B 0.9671 0.8797 0.3926 0.028 Uiso calc R 1 . .
C C14B 0.9885(2) 0.7246(2) 0.36191(15) 0.0203(6) Uani d . 1 . .
C C15B 0.9934(2) 0.6457(2) 0.29844(14) 0.0193(6) Uani d . 1 . .
C C16B 0.9798(2) 0.6661(2) 0.22665(14) 0.0198(6) Uani d . 1 . .
C C17B 0.9926(3) 0.7791(2) 0.49945(16) 0.0309(7) Uani d U 1 . .
H H17B 0.9586 0.8381 0.4901 0.037 Uiso calc R 1 . .
C C18B 1.0226(4) 0.7777(3) 0.56672(18) 0.0535(10) Uani d U 1 . .
H H18B 1.0583 0.7193 0.5758 0.064 Uiso calc R 1 . .
C C19B 1.0111(3) 0.8540(2) 0.63549(16) 0.0334(7) Uani d . 1 . .
H H19C 0.9291 0.8792 0.6229 0.040 Uiso calc R 1 . .
H H19D 1.0843 0.9157 0.6513 0.040 Uiso calc R 1 . .
C C20B 1.0123(3) 0.8049(2) 0.70078(15) 0.0267(6) Uani d . 1 . .
H H20C 0.9357 0.7460 0.6859 0.032 Uiso calc R 1 . .
H H20D 1.0914 0.7752 0.7109 0.032 Uiso calc R 1 . .
C C21B 1.0097(3) 0.8827(2) 0.77258(14) 0.0251(6) Uani d . 1 . .
H H21C 0.9310 0.9129 0.7626 0.030 Uiso calc R 1 . .
H H21D 1.0868 0.9412 0.7880 0.030 Uiso calc R 1 . .
C C22B 1.0095(3) 0.8319(2) 0.83661(15) 0.0259(6) Uani d . 1 . .
H H22C 0.9338 0.7721 0.8204 0.031 Uiso calc R 1 . .
H H22D 1.0894 0.8032 0.8471 0.031 Uiso calc R 1 . .
C C23B 1.0035(3) 0.9059(2) 0.90779(15) 0.0260(6) Uani d . 1 . .
O O1C 0.6907(2) 0.28109(14) 0.10986(11) 0.0331(5) Uani d . 1 . .
O O2C 0.6698(2) 0.41463(15) 0.05805(11) 0.0333(5) Uani d D 1 . .
H H2Q 0.686(3) 0.371(2) 0.0220(15) 0.050 Uiso d D 1 . .
C C1C 0.6603(2) 0.5787(2) 0.58619(15) 0.0215(6) Uani d . 1 . .
C C2C 0.6594(3) 0.6831(2) 0.58354(15) 0.0244(6) Uani d . 1 . .
H H2C 0.6584 0.7003 0.5375 0.029 Uiso calc R 1 . .
C C3C 0.6598(3) 0.7614(2) 0.64555(15) 0.0253(6) Uani d . 1 . .
H H3C 0.6584 0.8309 0.6414 0.030 Uiso calc R 1 . .
C C4C 0.6622(2) 0.7396(2) 0.71438(15) 0.0221(6) Uani d . 1 . .
C C5C 0.6637(3) 0.8190(2) 0.78027(15) 0.0249(6) Uani d . 1 . .
H H5C 0.6615 0.8887 0.7770 0.030 Uiso calc R 1 . .
C C6C 0.6683(3) 0.7973(2) 0.84681(15) 0.0252(6) Uani d . 1 . .
H H6C 0.6701 0.8520 0.8894 0.030 Uiso calc R 1 . .
C C7C 0.6705(3) 0.6923(2) 0.85436(15) 0.0241(6) Uani d . 1 . .
C C8C 0.6765(3) 0.6669(2) 0.92237(15) 0.0283(6) Uani d . 1 . .
H H8C 0.6799 0.7206 0.9659 0.034 Uiso calc R 1 . .
C C9C 0.6775(3) 0.5650(2) 0.92765(16) 0.0300(7) Uani d . 1 . .
H H9C 0.6822 0.5497 0.9746 0.036 Uiso calc R 1 . .
C C10C 0.6719(3) 0.4855(2) 0.86485(15) 0.0276(6) Uani d . 1 . .
H H10C 0.6722 0.4158 0.8689 0.033 Uiso calc R 1 . .
C C11C 0.6658(2) 0.5068(2) 0.79512(15) 0.0224(6) Uani d . 1 . .
C C12C 0.6606(3) 0.4266(2) 0.72900(15) 0.0232(6) Uani d . 1 . .
H H12C 0.6585 0.3562 0.7319 0.028 Uiso calc R 1 . .
C C13C 0.6589(2) 0.4486(2) 0.66270(15) 0.0226(6) Uani d . 1 . .
H H13C 0.6563 0.3933 0.6203 0.027 Uiso calc R 1 . .
C C14C 0.6607(2) 0.5538(2) 0.65459(14) 0.0194(6) Uani d . 1 . .
C C15C 0.6627(2) 0.63459(19) 0.71920(14) 0.0185(5) Uani d . 1 . .
C C16C 0.6667(2) 0.6115(2) 0.78970(14) 0.0205(6) Uani d . 1 . .
C C17C 0.6560(3) 0.4983(2) 0.51713(15) 0.0234(6) Uani d . 1 . .
H H17C 0.6112 0.4286 0.5108 0.028 Uiso calc R 1 . .
C C18C 0.7091(3) 0.5148(2) 0.46341(15) 0.0239(6) Uani d . 1 . .
H H18C 0.7573 0.5836 0.4707 0.029 Uiso calc R 1 . .
C C19C 0.6997(3) 0.4343(2) 0.39215(14) 0.0237(6) Uani d . 1 . .
H H19E 0.6261 0.3750 0.3836 0.028 Uiso calc R 1 . .
H H19F 0.7805 0.4062 0.3977 0.028 Uiso calc R 1 . .
C C20C 0.6798(2) 0.47802(19) 0.32339(14) 0.0210(6) Uani d . 1 . .
H H20E 0.5960 0.5017 0.3158 0.025 Uiso calc R 1 . .
H H20F 0.7502 0.5403 0.3333 0.025 Uiso calc R 1 . .
C C21C 0.6791(3) 0.3979(2) 0.25162(14) 0.0214(6) Uani d . 1 . .
H H21E 0.7603 0.3708 0.2600 0.026 Uiso calc R 1 . .
H H21F 0.6050 0.3377 0.2396 0.026 Uiso calc R 1 . .
C C22C 0.6679(3) 0.4450(2) 0.18521(14) 0.0223(6) Uani d . 1 . .
H H22E 0.5835 0.4673 0.1748 0.027 Uiso calc R 1 . .
H H22F 0.7379 0.5088 0.1993 0.027 Uiso calc R 1 . .
C C23C 0.6770(3) 0.3718(2) 0.11480(15) 0.0237(6) Uani d . 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C23A O2A H2O . . 110(2) ?
C2A C1A C14A . . 118.5(2) ?
C2A C1A C17A . . 119.6(2) ?
C14A C1A C17A . . 121.9(2) ?
C3A C2A C1A . . 122.4(2) ?
C3A C2A H2A . . 118.8 ?
C1A C2A H2A . . 118.8 ?
C2A C3A C4A . . 120.8(2) ?
C2A C3A H3A . . 119.6 ?
C4A C3A H3A . . 119.6 ?
C3A C4A C5A . . 122.6(2) ?
C3A C4A C15A . . 118.2(2) ?
C5A C4A C15A . . 119.2(2) ?
C6A C5A C4A . . 121.7(2) ?
C6A C5A H5A . . 119.1 ?
C4A C5A H5A . . 119.1 ?
C5A C6A C7A . . 120.9(3) ?
C5A C6A H6A . . 119.5 ?
C7A C6A H6A . . 119.5 ?
C8A C7A C16A . . 118.6(2) ?
C8A C7A C6A . . 122.7(3) ?
C16A C7A C6A . . 118.7(2) ?
C9A C8A C7A . . 121.3(3) ?
C9A C8A H8A . . 119.3 ?
C7A C8A H8A . . 119.3 ?
C10A C9A C8A . . 120.5(3) ?
C10A C9A H9A . . 119.8 ?
C8A C9A H9A . . 119.8 ?
C9A C10A C11A . . 120.2(3) ?
C9A C10A H10A . . 119.9 ?
C11A C10A H10A . . 119.9 ?
C10A C11A C16A . . 119.9(2) ?
C10A C11A C12A . . 122.0(2) ?
C16A C11A C12A . . 118.1(2) ?
C13A C12A C11A . . 121.8(2) ?
C13A C12A H12A . . 119.1 ?
C11A C12A H12A . . 119.1 ?
C12A C13A C14A . . 121.5(2) ?
C12A C13A H13A . . 119.2 ?
C14A C13A H13A . . 119.2 ?
C1A C14A C15A . . 119.6(2) ?
C1A C14A C13A . . 122.6(2) ?
C15A C14A C13A . . 117.8(2) ?
C14A C15A C16A . . 120.8(2) ?
C14A C15A C4A . . 120.5(2) ?
C16A C15A C4A . . 118.7(2) ?
C11A C16A C7A . . 119.6(2) ?
C11A C16A C15A . . 119.8(2) ?
C7A C16A C15A . . 120.7(2) ?
C18A C17A C1A . . 126.0(3) ?
C18A C17A H17A . . 117.0 ?
C1A C17A H17A . . 117.0 ?
C17A C18A C19A . . 127.7(3) ?
C17A C18A H18A . . 116.1 ?
C19A C18A H18A . . 116.1 ?
C18A C19A C20A . . 112.7(2) ?
C18A C19A H19A . . 109.0 ?
C20A C19A H19A . . 109.0 ?
C18A C19A H19B . . 109.0 ?
C20A C19A H19B . . 109.0 ?
H19A C19A H19B . . 107.8 ?
C21A C20A C19A . . 112.9(2) ?
C21A C20A H20A . . 109.0 ?
C19A C20A H20A . . 109.0 ?
C21A C20A H20B . . 109.0 ?
C19A C20A H20B . . 109.0 ?
H20A C20A H20B . . 107.8 ?
C20A C21A C22A . . 111.9(2) ?
C20A C21A H21A . . 109.2 ?
C22A C21A H21A . . 109.2 ?
C20A C21A H21B . . 109.2 ?
C22A C21A H21B . . 109.2 ?
H21A C21A H21B . . 107.9 ?
C23A C22A C21A . . 114.2(2) ?
C23A C22A H22A . . 108.7 ?
C21A C22A H22A . . 108.7 ?
C23A C22A H22B . . 108.7 ?
C21A C22A H22B . . 108.7 ?
H22A C22A H22B . . 107.6 ?
O1A C23A O2A . . 123.1(3) ?
O1A C23A C22A . . 123.5(2) ?
O2A C23A C22A . . 113.5(2) ?
C23B O2B H2P . . 109(2) ?
C2B C1B C14B . . 118.7(2) ?
C2B C1B C17B . . 119.5(2) ?
C14B C1B C17B . . 121.8(2) ?
C3B C2B C1B . . 122.1(2) ?
C3B C2B H2B . . 119.0 ?
C1B C2B H2B . . 119.0 ?
C2B C3B C4B . . 121.0(2) ?
C2B C3B H3B . . 119.5 ?
C4B C3B H3B . . 119.5 ?
C3B C4B C15B . . 118.4(2) ?
C3B C4B C5B . . 122.3(2) ?
C15B C4B C5B . . 119.3(2) ?
C6B C5B C4B . . 121.5(2) ?
C6B C5B H5B . . 119.2 ?
C4B C5B H5B . . 119.2 ?
C5B C6B C7B . . 121.3(3) ?
C5B C6B H6B . . 119.3 ?
C7B C6B H6B . . 119.3 ?
C8B C7B C16B . . 118.8(2) ?
C8B C7B C6B . . 122.8(3) ?
C16B C7B C6B . . 118.4(2) ?
C9B C8B C7B . . 121.4(3) ?
C9B C8B H8B . . 119.3 ?
C7B C8B H8B . . 119.3 ?
C8B C9B C10B . . 120.3(3) ?
C8B C9B H9B . . 119.9 ?
C10B C9B H9B . . 119.9 ?
C9B C10B C11B . . 120.6(3) ?
C9B C10B H10B . . 119.7 ?
C11B C10B H10B . . 119.7 ?
C10B C11B C16B . . 119.4(2) ?
C10B C11B C12B . . 122.4(2) ?
C16B C11B C12B . . 118.2(2) ?
C13B C12B C11B . . 121.9(2) ?
C13B C12B H12B . . 119.0 ?
C11B C12B H12B . . 119.0 ?
C12B C13B C14B . . 121.7(2) ?
C12B C13B H13B . . 119.1 ?
C14B C13B H13B . . 119.1 ?
C1B C14B C15B . . 119.4(2) ?
C1B C14B C13B . . 123.1(2) ?
C15B C14B C13B . . 117.5(2) ?
C14B C15B C4B . . 120.4(2) ?
C14B C15B C16B . . 120.8(2) ?
C4B C15B C16B . . 118.8(2) ?
C7B C16B C11B . . 119.5(2) ?
C7B C16B C15B . . 120.6(2) ?
C11B C16B C15B . . 119.8(2) ?
C18B C17B C1B . . 129.0(3) ?
C18B C17B H17B . . 115.5 ?
C1B C17B H17B . . 115.5 ?
C17B C18B C19B . . 130.0(3) ?
C17B C18B H18B . . 115.0 ?
C19B C18B H18B . . 115.0 ?
C18B C19B C20B . . 112.4(2) ?
C18B C19B H19C . . 109.1 ?
C20B C19B H19C . . 109.1 ?
C18B C19B H19D . . 109.1 ?
C20B C19B H19D . . 109.1 ?
H19C C19B H19D . . 107.9 ?
C21B C20B C19B . . 113.2(2) ?
C21B C20B H20C . . 108.9 ?
C19B C20B H20C . . 108.9 ?
C21B C20B H20D . . 108.9 ?
C19B C20B H20D . . 108.9 ?
H20C C20B H20D . . 107.7 ?
C20B C21B C22B . . 112.3(2) ?
C20B C21B H21C . . 109.1 ?
C22B C21B H21C . . 109.1 ?
C20B C21B H21D . . 109.1 ?
C22B C21B H21D . . 109.1 ?
H21C C21B H21D . . 107.9 ?
C23B C22B C21B . . 113.8(2) ?
C23B C22B H22C . . 108.8 ?
C21B C22B H22C . . 108.8 ?
C23B C22B H22D . . 108.8 ?
C21B C22B H22D . . 108.8 ?
H22C C22B H22D . . 107.7 ?
O1B C23B O2B . . 123.2(3) ?
O1B C23B C22B . . 123.0(2) ?
O2B C23B C22B . . 113.8(2) ?
C23C O2C H2Q . . 107(2) ?
C2C C1C C14C . . 118.4(2) ?
C2C C1C C17C . . 119.3(2) ?
C14C C1C C17C . . 122.2(2) ?
C3C C2C C1C . . 122.2(2) ?
C3C C2C H2C . . 118.9 ?
C1C C2C H2C . . 118.9 ?
C2C C3C C4C . . 120.7(2) ?
C2C C3C H3C . . 119.7 ?
C4C C3C H3C . . 119.7 ?
C3C C4C C15C . . 118.7(2) ?
C3C C4C C5C . . 122.4(2) ?
C15C C4C C5C . . 118.9(2) ?
C6C C5C C4C . . 121.8(2) ?
C6C C5C H5C . . 119.1 ?
C4C C5C H5C . . 119.1 ?
C5C C6C C7C . . 121.1(2) ?
C5C C6C H6C . . 119.5 ?
C7C C6C H6C . . 119.5 ?
C8C C7C C16C . . 118.7(2) ?
C8C C7C C6C . . 122.8(2) ?
C16C C7C C6C . . 118.4(2) ?
C9C C8C C7C . . 121.4(3) ?
C9C C8C H8C . . 119.3 ?
C7C C8C H8C . . 119.3 ?
C10C C9C C8C . . 120.3(3) ?
C10C C9C H9C . . 119.9 ?
C8C C9C H9C . . 119.9 ?
C9C C10C C11C . . 120.6(3) ?
C9C C10C H10C . . 119.7 ?
C11C C10C H10C . . 119.7 ?
C10C C11C C16C . . 119.3(2) ?
C10C C11C C12C . . 122.1(2) ?
C16C C11C C12C . . 118.5(2) ?
C13C C12C C11C . . 121.7(2) ?
C13C C12C H12C . . 119.2 ?
C11C C12C H12C . . 119.2 ?
C12C C13C C14C . . 121.8(2) ?
C12C C13C H13C . . 119.1 ?
C14C C13C H13C . . 119.1 ?
C1C C14C C15C . . 119.7(2) ?
C1C C14C C13C . . 122.7(2) ?
C15C C14C C13C . . 117.6(2) ?
C4C C15C C14C . . 120.2(2) ?
C4C C15C C16C . . 119.3(2) ?
C14C C15C C16C . . 120.5(2) ?
C11C C16C C7C . . 119.6(2) ?
C11C C16C C15C . . 119.9(2) ?
C7C C16C C15C . . 120.5(2) ?
C18C C17C C1C . . 125.7(2) ?
C18C C17C H17C . . 117.2 ?
C1C C17C H17C . . 117.2 ?
C17C C18C C19C . . 125.5(2) ?
C17C C18C H18C . . 117.2 ?
C19C C18C H18C . . 117.2 ?
C18C C19C C20C . . 113.1(2) ?
C18C C19C H19E . . 109.0 ?
C20C C19C H19E . . 109.0 ?
C18C C19C H19F . . 109.0 ?
C20C C19C H19F . . 109.0 ?
H19E C19C H19F . . 107.8 ?
C21C C20C C19C . . 113.1(2) ?
C21C C20C H20E . . 109.0 ?
C19C C20C H20E . . 109.0 ?
C21C C20C H20F . . 109.0 ?
C19C C20C H20F . . 109.0 ?
H20E C20C H20F . . 107.8 ?
C22C C21C C20C . . 112.2(2) ?
C22C C21C H21E . . 109.2 ?
C20C C21C H21E . . 109.2 ?
C22C C21C H21F . . 109.2 ?
C20C C21C H21F . . 109.2 ?
H21E C21C H21F . . 107.9 ?
C23C C22C C21C . . 114.2(2) ?
C23C C22C H22E . . 108.7 ?
C21C C22C H22E . . 108.7 ?
C23C C22C H22F . . 108.7 ?
C21C C22C H22F . . 108.7 ?
H22E C22C H22F . . 107.6 ?
O1C C23C O2C . . 122.9(2) ?
O1C C23C C22C . . 123.6(2) ?
O2C C23C C22C . . 113.5(2) ?
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 C23A . 1.224(3) ?
O2A C23A . 1.319(3) ?
O2A H2O . 0.875(18) ?
C1A C2A . 1.398(4) ?
C1A C14A . 1.416(4) ?
C1A C17A . 1.472(4) ?
C2A C3A . 1.380(4) ?
C2A H2A . 0.9500 ?
C3A C4A . 1.399(4) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.431(4) ?
C4A C15A . 1.431(3) ?
C5A C6A . 1.352(4) ?
C5A H5A . 0.9500 ?
C6A C7A . 1.434(4) ?
C6A H6A . 0.9500 ?
C7A C8A . 1.398(4) ?
C7A C16A . 1.423(4) ?
C8A C9A . 1.391(4) ?
C8A H8A . 0.9500 ?
C9A C10A . 1.383(4) ?
C9A H9A . 0.9500 ?
C10A C11A . 1.399(4) ?
C10A H10A . 0.9500 ?
C11A C16A . 1.420(3) ?
C11A C12A . 1.437(4) ?
C12A C13A . 1.353(4) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.435(3) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.419(4) ?
C15A C16A . 1.428(4) ?
C17A C18A . 1.304(4) ?
C17A H17A . 0.9500 ?
C18A C19A . 1.497(4) ?
C18A H18A . 0.9500 ?
C19A C20A . 1.531(3) ?
C19A H19A . 0.9900 ?
C19A H19B . 0.9900 ?
C20A C21A . 1.526(4) ?
C20A H20A . 0.9900 ?
C20A H20B . 0.9900 ?
C21A C22A . 1.527(3) ?
C21A H21A . 0.9900 ?
C21A H21B . 0.9900 ?
C22A C23A . 1.498(4) ?
C22A H22A . 0.9900 ?
C22A H22B . 0.9900 ?
O1B C23B . 1.217(3) ?
O2B C23B . 1.314(3) ?
O2B H2P . 0.872(18) ?
C1B C2B . 1.396(4) ?
C1B C14B . 1.417(4) ?
C1B C17B . 1.477(4) ?
C2B C3B . 1.379(4) ?
C2B H2B . 0.9500 ?
C3B C4B . 1.397(4) ?
C3B H3B . 0.9500 ?
C4B C15B . 1.426(4) ?
C4B C5B . 1.434(4) ?
C5B C6B . 1.345(4) ?
C5B H5B . 0.9500 ?
C6B C7B . 1.435(4) ?
C6B H6B . 0.9500 ?
C7B C8B . 1.396(4) ?
C7B C16B . 1.424(4) ?
C8B C9B . 1.383(4) ?
C8B H8B . 0.9500 ?
C9B C10B . 1.391(4) ?
C9B H9B . 0.9500 ?
C10B C11B . 1.396(4) ?
C10B H10B . 0.9500 ?
C11B C16B . 1.425(4) ?
C11B C12B . 1.432(4) ?
C12B C13B . 1.350(4) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.441(3) ?
C13B H13B . 0.9500 ?
C14B C15B . 1.422(4) ?
C15B C16B . 1.428(3) ?
C17B C18B . 1.248(4) ?
C17B H17B . 0.9500 ?
C18B C19B . 1.500(4) ?
C18B H18B . 0.9500 ?
C19B C20B . 1.526(4) ?
C19B H19C . 0.9900 ?
C19B H19D . 0.9900 ?
C20B C21B . 1.519(4) ?
C20B H20C . 0.9900 ?
C20B H20D . 0.9900 ?
C21B C22B . 1.520(3) ?
C21B H21C . 0.9900 ?
C21B H21D . 0.9900 ?
C22B C23B . 1.498(4) ?
C22B H22C . 0.9900 ?
C22B H22D . 0.9900 ?
O1C C23C . 1.224(3) ?
O2C C23C . 1.322(3) ?
O2C H2Q . 0.859(18) ?
C1C C2C . 1.405(4) ?
C1C C14C . 1.410(3) ?
C1C C17C . 1.476(4) ?
C2C C3C . 1.380(4) ?
C2C H2C . 0.9500 ?
C3C C4C . 1.396(4) ?
C3C H3C . 0.9500 ?
C4C C15C . 1.424(3) ?
C4C C5C . 1.435(4) ?
C5C C6C . 1.350(4) ?
C5C H5C . 0.9500 ?
C6C C7C . 1.442(4) ?
C6C H6C . 0.9500 ?
C7C C8C . 1.397(4) ?
C7C C16C . 1.423(4) ?
C8C C9C . 1.387(4) ?
C8C H8C . 0.9500 ?
C9C C10C . 1.383(4) ?
C9C H9C . 0.9500 ?
C10C C11C . 1.404(4) ?
C10C H10C . 0.9500 ?
C11C C16C . 1.421(3) ?
C11C C12C . 1.433(4) ?
C12C C13C . 1.351(4) ?
C12C H12C . 0.9500 ?
C13C C14C . 1.444(3) ?
C13C H13C . 0.9500 ?
C14C C15C . 1.427(4) ?
C15C C16C . 1.432(3) ?
C17C C18C . 1.320(4) ?
C17C H17C . 0.9500 ?
C18C C19C . 1.492(4) ?
C18C H18C . 0.9500 ?
C19C C20C . 1.531(3) ?
C19C H19E . 0.9900 ?
C19C H19F . 0.9900 ?
C20C C21C . 1.522(4) ?
C20C H20E . 0.9900 ?
C20C H20F . 0.9900 ?
C21C C22C . 1.520(3) ?
C21C H21E . 0.9900 ?
C21C H21F . 0.9900 ?
C22C C23C . 1.494(4) ?
C22C H22E . 0.9900 ?
C22C H22F . 0.9900 ?
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
O2A H2O O1C 1_566 0.875(18) 1.787(18) 2.661(3) 177(3)
O2B H2P O1B 2_777 0.872(18) 1.775(19) 2.642(3) 173(3)
O2C H2Q O1A 1_544 0.859(18) 1.782(19) 2.636(3) 172(3)
C10C H10C O1A 1_545 0.95 2.46 3.336(3) 154
C10B H10B O1B 2_776 0.95 2.51 3.354(3) 148
C10A H10A O1C 1_565 0.95 2.51 3.360(3) 150
C22C H22E Cg2 2_666 0.99 2.63 3.500(4) 147
C19A H19A Cg1 2_676 0.99 2.72 3.511(4) 137
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
C14A C1A C2A C3A . . . . 0.2(4) ?
C17A C1A C2A C3A . . . . -178.7(3) ?
C1A C2A C3A C4A . . . . 1.3(4) ?
C2A C3A C4A C5A . . . . 178.1(3) ?
C2A C3A C4A C15A . . . . -0.8(4) ?
C3A C4A C5A C6A . . . . -177.6(3) ?
C15A C4A C5A C6A . . . . 1.2(4) ?
C4A C5A C6A C7A . . . . -0.9(4) ?
C5A C6A C7A C8A . . . . -179.8(3) ?
C5A C6A C7A C16A . . . . -0.8(4) ?
C16A C7A C8A C9A . . . . -0.2(4) ?
C6A C7A C8A C9A . . . . 178.8(3) ?
C7A C8A C9A C10A . . . . -1.3(4) ?
C8A C9A C10A C11A . . . . 1.9(4) ?
C9A C10A C11A C16A . . . . -0.8(4) ?
C9A C10A C11A C12A . . . . -179.3(3) ?
C10A C11A C12A C13A . . . . -178.2(3) ?
C16A C11A C12A C13A . . . . 3.3(4) ?
C11A C12A C13A C14A . . . . -0.6(4) ?
C2A C1A C14A C15A . . . . -2.1(4) ?
C17A C1A C14A C15A . . . . 176.8(2) ?
C2A C1A C14A C13A . . . . 176.0(2) ?
C17A C1A C14A C13A . . . . -5.1(4) ?
C12A C13A C14A C1A . . . . 178.7(3) ?
C12A C13A C14A C15A . . . . -3.2(4) ?
C1A C14A C15A C16A . . . . -177.5(2) ?
C13A C14A C15A C16A . . . . 4.2(4) ?
C1A C14A C15A C4A . . . . 2.7(4) ?
C13A C14A C15A C4A . . . . -175.6(2) ?
C3A C4A C15A C14A . . . . -1.2(4) ?
C5A C4A C15A C14A . . . . 179.9(2) ?
C3A C4A C15A C16A . . . . 179.0(2) ?
C5A C4A C15A C16A . . . . 0.1(4) ?
C10A C11A C16A C7A . . . . -0.8(4) ?
C12A C11A C16A C7A . . . . 177.8(2) ?
C10A C11A C16A C15A . . . . 179.3(2) ?
C12A C11A C16A C15A . . . . -2.1(4) ?
C8A C7A C16A C11A . . . . 1.3(4) ?
C6A C7A C16A C11A . . . . -177.8(2) ?
C8A C7A C16A C15A . . . . -178.8(2) ?
C6A C7A C16A C15A . . . . 2.1(4) ?
C14A C15A C16A C11A . . . . -1.6(4) ?
C4A C15A C16A C11A . . . . 178.2(2) ?
C14A C15A C16A C7A . . . . 178.5(2) ?
C4A C15A C16A C7A . . . . -1.7(4) ?
C2A C1A C17A C18A . . . . -35.6(4) ?
C14A C1A C17A C18A . . . . 145.6(3) ?
C1A C17A C18A C19A . . . . 179.0(3) ?
C17A C18A C19A C20A . . . . -143.0(3) ?
C18A C19A C20A C21A . . . . -173.9(2) ?
C19A C20A C21A C22A . . . . 176.3(2) ?
C20A C21A C22A C23A . . . . -175.2(2) ?
C21A C22A C23A O1A . . . . -2.3(4) ?
C21A C22A C23A O2A . . . . 176.7(2) ?
C14B C1B C2B C3B . . . . -1.5(4) ?
C17B C1B C2B C3B . . . . 177.8(2) ?
C1B C2B C3B C4B . . . . -0.2(4) ?
C2B C3B C4B C15B . . . . 1.4(4) ?
C2B C3B C4B C5B . . . . -178.9(2) ?
C3B C4B C5B C6B . . . . -178.8(3) ?
C15B C4B C5B C6B . . . . 0.9(4) ?
C4B C5B C6B C7B . . . . 0.1(4) ?
C5B C6B C7B C8B . . . . 179.3(3) ?
C5B C6B C7B C16B . . . . -0.5(4) ?
C16B C7B C8B C9B . . . . -0.1(4) ?
C6B C7B C8B C9B . . . . -180.0(3) ?
C7B C8B C9B C10B . . . . -0.1(4) ?
C8B C9B C10B C11B . . . . 0.2(4) ?
C9B C10B C11B C16B . . . . -0.1(4) ?
C9B C10B C11B C12B . . . . 179.6(3) ?
C10B C11B C12B C13B . . . . 179.8(3) ?
C16B C11B C12B C13B . . . . -0.5(4) ?
C11B C12B C13B C14B . . . . 0.1(4) ?
C2B C1B C14B C15B . . . . 2.0(4) ?
C17B C1B C14B C15B . . . . -177.4(2) ?
C2B C1B C14B C13B . . . . -177.5(2) ?
C17B C1B C14B C13B . . . . 3.2(4) ?
C12B C13B C14B C1B . . . . 179.8(2) ?
C12B C13B C14B C15B . . . . 0.3(4) ?
C1B C14B C15B C4B . . . . -0.8(4) ?
C13B C14B C15B C4B . . . . 178.7(2) ?
C1B C14B C15B C16B . . . . -179.9(2) ?
C13B C14B C15B C16B . . . . -0.4(3) ?
C3B C4B C15B C14B . . . . -0.8(4) ?
C5B C4B C15B C14B . . . . 179.4(2) ?
C3B C4B C15B C16B . . . . 178.3(2) ?
C5B C4B C15B C16B . . . . -1.5(3) ?
C8B C7B C16B C11B . . . . 0.2(4) ?
C6B C7B C16B C11B . . . . -180.0(2) ?
C8B C7B C16B C15B . . . . -180.0(2) ?
C6B C7B C16B C15B . . . . -0.1(4) ?
C10B C11B C16B C7B . . . . 0.0(4) ?
C12B C11B C16B C7B . . . . -179.8(2) ?
C10B C11B C16B C15B . . . . -179.9(2) ?
C12B C11B C16B C15B . . . . 0.4(3) ?
C14B C15B C16B C7B . . . . -179.8(2) ?
C4B C15B C16B C7B . . . . 1.1(3) ?
C14B C15B C16B C11B . . . . 0.1(3) ?
C4B C15B C16B C11B . . . . -179.0(2) ?
C2B C1B C17B C18B . . . . 13.3(5) ?
C14B C1B C17B C18B . . . . -167.4(4) ?
C1B C17B C18B C19B . . . . -178.6(3) ?
C17B C18B C19B C20B . . . . 159.4(4) ?
C18B C19B C20B C21B . . . . 176.2(3) ?
C19B C20B C21B C22B . . . . 179.4(2) ?
C20B C21B C22B C23B . . . . -178.5(2) ?
C21B C22B C23B O1B . . . . -8.9(4) ?
C21B C22B C23B O2B . . . . 171.5(2) ?
C14C C1C C2C C3C . . . . 0.5(4) ?
C17C C1C C2C C3C . . . . 178.3(2) ?
C1C C2C C3C C4C . . . . 0.5(4) ?
C2C C3C C4C C15C . . . . -0.7(4) ?
C2C C3C C4C C5C . . . . 179.5(2) ?
C3C C4C C5C C6C . . . . -178.8(3) ?
C15C C4C C5C C6C . . . . 1.4(4) ?
C4C C5C C6C C7C . . . . -0.6(4) ?
C5C C6C C7C C8C . . . . 179.3(3) ?
C5C C6C C7C C16C . . . . -0.5(4) ?
C16C C7C C8C C9C . . . . -0.6(4) ?
C6C C7C C8C C9C . . . . 179.6(3) ?
C7C C8C C9C C10C . . . . -0.3(4) ?
C8C C9C C10C C11C . . . . 0.4(4) ?
C9C C10C C11C C16C . . . . 0.6(4) ?
C9C C10C C11C C12C . . . . 179.6(3) ?
C10C C11C C12C C13C . . . . -177.9(3) ?
C16C C11C C12C C13C . . . . 1.1(4) ?
C11C C12C C13C C14C . . . . -0.6(4) ?
C2C C1C C14C C15C . . . . -1.2(4) ?
C17C C1C C14C C15C . . . . -178.9(2) ?
C2C C1C C14C C13C . . . . 178.7(2) ?
C17C C1C C14C C13C . . . . 0.9(4) ?
C12C C13C C14C C1C . . . . 179.3(2) ?
C12C C13C C14C C15C . . . . -0.8(4) ?
C3C C4C C15C C14C . . . . 0.0(4) ?
C5C C4C C15C C14C . . . . 179.8(2) ?
C3C C4C C15C C16C . . . . 179.3(2) ?
C5C C4C C15C C16C . . . . -0.9(4) ?
C1C C14C C15C C4C . . . . 1.0(4) ?
C13C C14C C15C C4C . . . . -178.9(2) ?
C1C C14C C15C C16C . . . . -178.3(2) ?
C13C C14C C15C C16C . . . . 1.8(3) ?
C10C C11C C16C C7C . . . . -1.6(4) ?
C12C C11C C16C C7C . . . . 179.4(2) ?
C10C C11C C16C C15C . . . . 178.9(2) ?
C12C C11C C16C C15C . . . . -0.1(4) ?
C8C C7C C16C C11C . . . . 1.6(4) ?
C6C C7C C16C C11C . . . . -178.6(2) ?
C8C C7C C16C C15C . . . . -178.9(2) ?
C6C C7C C16C C15C . . . . 0.9(4) ?
C4C C15C C16C C11C . . . . 179.3(2) ?
C14C C15C C16C C11C . . . . -1.4(4) ?
C4C C15C C16C C7C . . . . -0.2(4) ?
C14C C15C C16C C7C . . . . 179.1(2) ?
C2C C1C C17C C18C . . . . 33.4(4) ?
C14C C1C C17C C18C . . . . -148.9(3) ?
C1C C17C C18C C19C . . . . -177.2(2) ?
C17C C18C C19C C20C . . . . 139.5(3) ?
C18C C19C C20C C21C . . . . 176.3(2) ?
C19C C20C C21C C22C . . . . -176.3(2) ?
C20C C21C C22C C23C . . . . 175.6(2) ?
C21C C22C C23C O1C . . . . 0.8(4) ?
C21C C22C C23C O2C . . . . -178.7(2) ?
