#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:45:24 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/09/7230997.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_7230997
loop_
_publ_author_name
'Barbas, Rafael'
'Prohens, Rafel'
'Font-Bardia, Mercè'
'Bauzá, Antonio'
'Frontera, Antonio'
_publ_section_title
;
 Hydrogen bonding versus π-interactions: their key competition in
 sildenafil solvates
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4526
_journal_paper_doi               10.1039/C8CE00567B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '2(C22 H30 N6 O4 S), C7 H8 O'
_chemical_formula_sum            'C51 H68 N12 O9 S2'
_chemical_formula_weight         1057.29
_chemical_name_systematic        'Sildenafil anisole solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.409(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8822(7)
_cell_length_b                   14.2697(7)
_cell_length_c                   12.8142(6)
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.85
_cell_volume                     2610.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'XT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            95257
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_min         2.018
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.096
_refine_diff_density_max         2.299
_refine_diff_density_min         -2.520
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         8010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0585
_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)+(0.0874P)²+4.4294P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6939
_reflns_number_total             8010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00567b2.cif
_cod_data_source_block           mo_023ub122_0ma_aa
_cod_depositor_comments
'Adding full bibliography for 7230997--7231000.cif.'
_cod_database_code               7230997
_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.
;
_shelxl_version_number           2012-9
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
S1 S 0.17342(3) 0.46860(3) 0.11969(3) 0.00912(10) Uani 1 1 d . . . . .
O1 O 0.09337(9) 0.42249(9) 0.04883(10) 0.0133(2) Uani 1 1 d . . . . .
O2 O 0.25894(9) 0.41783(9) 0.16347(10) 0.0129(2) Uani 1 1 d . . . . .
O3 O 0.06470(9) 0.61753(10) 0.49634(10) 0.0151(3) Uani 1 1 d . . . . .
O4 O 0.40956(9) 0.71372(9) 0.67239(11) 0.0156(3) Uani 1 1 d . . . . .
N1 N 0.19808(10) 0.55593(11) 0.05079(12) 0.0120(3) Uani 1 1 d . . . . .
N2 N 0.23483(11) 0.70624(11) -0.07609(12) 0.0135(3) Uani 1 1 d . . . . .
N3 N 0.29101(10) 0.62716(10) 0.56100(11) 0.0102(3) Uani 1 1 d . . . . .
H3N H 0.2718 0.6763 0.5192 0.012 Uiso 1 1 calc R U . . .
N4 N 0.26007(10) 0.46660(10) 0.58541(12) 0.0119(3) Uani 1 1 d . . . . .
N5 N 0.44882(10) 0.53388(11) 0.81040(12) 0.0126(3) Uani 1 1 d . . . . .
N6 N 0.44131(11) 0.44343(11) 0.83924(12) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.12393(12) 0.62353(13) 0.00223(14) 0.0135(3) Uani 1 1 d . . . . .
H1A H 0.1241 0.6749 0.0542 0.016 Uiso 1 1 calc R U . . .
H1B H 0.0620 0.5924 -0.0160 0.016 Uiso 1 1 calc R U . . .
C2 C 0.14217(13) 0.66245(12) -0.09996(14) 0.0139(3) Uani 1 1 d . . . . .
H2A H 0.1380 0.6111 -0.1531 0.017 Uiso 1 1 calc R U . . .
H2B H 0.0935 0.7094 -0.1331 0.017 Uiso 1 1 calc R U . . .
C3 C 0.30775(13) 0.63798(13) -0.02306(17) 0.0178(4) Uani 1 1 d . . . . .
H3A H 0.3699 0.6686 -0.0054 0.021 Uiso 1 1 calc R U . . .
H3B H 0.3078 0.5857 -0.0738 0.021 Uiso 1 1 calc R U . . .
C4 C 0.29114(12) 0.59954(13) 0.08040(16) 0.0156(3) Uani 1 1 d . . . . .
H4A H 0.3397 0.5526 0.1140 0.019 Uiso 1 1 calc R U . . .
H4B H 0.2940 0.6508 0.1333 0.019 Uiso 1 1 calc R U . . .
C5 C 0.24924(16) 0.73993(14) -0.17837(17) 0.0225(4) Uani 1 1 d . . . . .
H5A H 0.2458 0.6870 -0.2281 0.034 Uiso 1 1 calc R U . . .
H5B H 0.3110 0.7695 -0.1635 0.034 Uiso 1 1 calc R U . . .
H5C H 0.2006 0.7858 -0.2118 0.034 Uiso 1 1 calc R U . . .
C6 C 0.13736(11) 0.51306(12) 0.22971(13) 0.0102(3) Uani 1 1 d . . . . .
C7 C 0.04777(12) 0.55070(13) 0.21373(13) 0.0123(3) Uani 1 1 d . . . . .
H7 H 0.0051 0.5518 0.1429 0.015 Uiso 1 1 calc R U . . .
C8 C 0.02104(12) 0.58650(12) 0.30140(14) 0.0126(3) Uani 1 1 d . . . . .
H8 H -0.0399 0.6121 0.2904 0.015 Uiso 1 1 calc R U . . .
C9 C 0.08389(11) 0.58484(12) 0.40574(13) 0.0108(3) Uani 1 1 d . . . . .
C10 C 0.17360(11) 0.54630(12) 0.42156(13) 0.0102(3) Uani 1 1 d . . . . .
C11 C 0.19991(11) 0.51091(12) 0.33358(13) 0.0105(3) Uani 1 1 d . . . . .
H11 H 0.2607 0.4852 0.3443 0.013 Uiso 1 1 calc R U . . .
C12 C 0.24354(11) 0.54396(12) 0.53055(13) 0.0106(3) Uani 1 1 d . . . . .
C13 C 0.36709(11) 0.63928(12) 0.65282(13) 0.0104(3) Uani 1 1 d . . . . .
C14 C 0.38403(11) 0.55413(12) 0.71508(13) 0.0112(3) Uani 1 1 d . . . . .
C15 C 0.33202(12) 0.47324(12) 0.68129(13) 0.0113(3) Uani 1 1 d . . . . .
C16 C 0.37084(12) 0.40547(12) 0.76160(14) 0.0132(3) Uani 1 1 d . . . . .
C17 C 0.34212(14) 0.30562(13) 0.76676(15) 0.0171(3) Uani 1 1 d . . . . .
H17A H 0.3911 0.2723 0.8231 0.021 Uiso 1 1 calc R U . . .
H17B H 0.3370 0.2750 0.6960 0.021 Uiso 1 1 calc R U . . .
C18 C 0.24786(16) 0.29694(16) 0.79347(19) 0.0268(4) Uani 1 1 d . . . . .
H18A H 0.1991 0.3300 0.7368 0.032 Uiso 1 1 calc R U . . .
H18B H 0.2301 0.2300 0.7912 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2500(2) 0.3367(2) 0.9038(3) 0.0509(9) Uani 1 1 d . . . . .
H19A H 0.2665 0.4033 0.9063 0.076 Uiso 1 1 calc R U . . .
H19B H 0.2967 0.3029 0.9607 0.076 Uiso 1 1 calc R U . . .
H19C H 0.1882 0.3295 0.9157 0.076 Uiso 1 1 calc R U . . .
C20 C -0.02942(12) 0.64978(14) 0.48699(15) 0.0159(3) Uani 1 1 d . . . . .
H20A H -0.0755 0.6001 0.4552 0.019 Uiso 1 1 calc R U . . .
H20B H -0.0441 0.7058 0.4396 0.019 Uiso 1 1 calc R U . . .
C21 C -0.03304(15) 0.67354(15) 0.60069(16) 0.0205(4) Uani 1 1 d . . . . .
H21A H -0.0967 0.6931 0.5985 0.031 Uiso 1 1 calc R U . . .
H21B H 0.0109 0.7246 0.6299 0.031 Uiso 1 1 calc R U . . .
H21C H -0.0157 0.6183 0.6474 0.031 Uiso 1 1 calc R U . . .
C22 C 0.52045(13) 0.59451(14) 0.87753(14) 0.0170(3) Uani 1 1 d . . . . .
H22A H 0.5760 0.5933 0.8508 0.026 Uiso 1 1 calc R U . . .
H22B H 0.5373 0.5724 0.9530 0.026 Uiso 1 1 calc R U . . .
H22C H 0.4964 0.6587 0.8741 0.026 Uiso 1 1 calc R U . . .
C23 C 0.53502(19) 0.6520(3) 0.4814(2) 0.0432(4) Uani 1 1 d . . . . .
H23 H 0.5632 0.7115 0.5014 0.052 Uiso 0.5 1 calc R U P A 1
H23A H 0.5600 0.7159 0.4927 0.052 Uiso 0.5 1 calc R U P A 2
H23B H 0.5870 0.6072 0.4957 0.052 Uiso 0.5 1 calc R U P A 2
H23C H 0.4969 0.6399 0.5310 0.052 Uiso 0.5 1 calc R U P A 2
C24 C 0.5148(4) 0.3570(5) 0.6153(4) 0.0432(4) Uani 0.5 1 d . . P . .
H24 H 0.5263 0.3086 0.6683 0.052 Uiso 0.5 1 calc R U P . .
C25 C 0.54884(19) 0.4427(3) 0.6330(2) 0.0432(4) Uani 1 1 d . . . . .
H25 H 0.5883 0.4601 0.7024 0.052 Uiso 1 1 calc R U . . .
C26 C 0.5262(4) 0.5059(5) 0.5496(4) 0.0432(4) Uani 0.5 1 d . . P . .
C27 C 0.55386(16) 0.5807(2) 0.56538(18) 0.0432(4) Uani 0.5 1 d . . P B 1
H27 H 0.5907 0.5970 0.6365 0.052 Uiso 0.5 1 calc R U P B 1
O5 O 0.55386(16) 0.5807(2) 0.56538(18) 0.0432(4) Uani 0.5 1 d . . P B 2
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
O2 S1 O1 120.11(8) . .
O2 S1 N1 106.73(8) . .
O1 S1 N1 106.34(8) . .
O2 S1 C6 107.83(8) . .
O1 S1 C6 106.55(8) . .
N1 S1 C6 108.94(8) . .
C9 O3 C20 118.18(13) . .
C1 N1 C4 111.91(14) . .
C1 N1 S1 118.44(11) . .
C4 N1 S1 121.69(12) . .
C2 N2 C5 108.64(15) . .
C2 N2 C3 109.97(14) . .
C5 N2 C3 110.74(15) . .
C12 N3 C13 125.04(14) . .
C12 N3 H3N 117.5 . .
C13 N3 H3N 117.5 . .
C12 N4 C15 113.82(14) . .
N6 N5 C14 110.85(14) . .
N6 N5 C22 120.62(14) . .
C14 N5 C22 128.53(15) . .
C16 N6 N5 106.87(14) . .
N1 C1 C2 108.11(14) . .
N1 C1 H1A 110.1 . .
C2 C1 H1A 110.1 . .
N1 C1 H1B 110.1 . .
C2 C1 H1B 110.1 . .
H1A C1 H1B 108.4 . .
N2 C2 C1 111.32(14) . .
N2 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
N2 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
N2 C3 C4 111.17(14) . .
N2 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
N2 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
N1 C4 C3 107.59(15) . .
N1 C4 H4A 110.2 . .
C3 C4 H4A 110.2 . .
N1 C4 H4B 110.2 . .
C3 C4 H4B 110.2 . .
H4A C4 H4B 108.5 . .
N2 C5 H5A 109.5 . .
N2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C11 C6 C7 120.05(15) . .
C11 C6 S1 118.97(13) . .
C7 C6 S1 120.97(12) . .
C8 C7 C6 120.10(15) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 119.96(15) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
O3 C9 C8 124.58(15) . .
O3 C9 C10 115.67(14) . .
C8 C9 C10 119.75(15) . .
C11 C10 C9 119.98(15) . .
C11 C10 C12 118.09(14) . .
C9 C10 C12 121.91(15) . .
C10 C11 C6 120.16(15) . .
C10 C11 H11 119.9 . .
C6 C11 H11 119.9 . .
N4 C12 N3 125.20(15) . .
N4 C12 C10 120.27(15) . .
N3 C12 C10 114.37(14) . .
O4 C13 N3 121.96(15) . .
O4 C13 C14 128.34(15) . .
N3 C13 C14 109.70(14) . .
N5 C14 C15 107.18(15) . .
N5 C14 C13 130.47(16) . .
C15 C14 C13 122.34(15) . .
N4 C15 C14 123.77(15) . .
N4 C15 C16 130.84(16) . .
C14 C15 C16 105.36(15) . .
N6 C16 C15 109.74(15) . .
N6 C16 C17 121.78(16) . .
C15 C16 C17 128.48(16) . .
C16 C17 C18 112.11(16) . .
C16 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
C16 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C19 C18 C17 113.4(2) . .
C19 C18 H18A 108.9 . .
C17 C18 H18A 108.9 . .
C19 C18 H18B 108.9 . .
C17 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O3 C20 C21 106.79(15) . .
O3 C20 H20A 110.4 . .
C21 C20 H20A 110.4 . .
O3 C20 H20B 110.4 . .
C21 C20 H20B 110.4 . .
H20A C20 H20B 108.6 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N5 C22 H22A 109.5 . .
N5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C27 126.7(5) 3_666 .
C24 C23 H23 116.7 3_666 .
C27 C23 H23 116.7 . .
C24 C23 H23A 109.5 3_666 .
C24 C23 H23B 109.5 3_666 .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 3_666 .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C23 C24 C25 110.8(5) 3_666 .
C23 C24 H24 124.6 3_666 .
C25 C24 H24 124.6 . .
C24 C25 C26 118.7(5) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
C27 C26 C26 112.4(7) . 3_666
C27 C26 C25 118.9(5) . .
C26 C26 C25 128.7(10) 3_666 .
C27 C26 C27 143.7(4) . 3_666
C26 C26 C27 31.3(5) 3_666 3_666
C25 C26 C27 97.4(5) . 3_666
C26 C27 C23 122.7(4) . .
C26 C27 C26 36.3(4) . 3_666
C23 C27 C26 86.4(2) . 3_666
C26 C27 H27 118.6 . .
C23 C27 H27 118.6 . .
C26 C27 H27 154.9 3_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O2 1.4338(13) .
S1 O1 1.4372(13) .
S1 N1 1.6279(15) .
S1 C6 1.7622(17) .
O3 C9 1.354(2) .
O3 C20 1.447(2) .
O4 C13 1.225(2) .
N1 C1 1.466(2) .
N1 C4 1.467(2) .
N2 C2 1.465(2) .
N2 C5 1.468(2) .
N2 C3 1.474(2) .
N3 C12 1.380(2) .
N3 C13 1.394(2) .
N3 H3N 0.8800 .
N4 C12 1.294(2) .
N4 C15 1.386(2) .
N5 N6 1.356(2) .
N5 C14 1.356(2) .
N5 C22 1.451(2) .
N6 C16 1.339(2) .
C1 C2 1.516(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.518(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C11 1.392(2) .
C6 C7 1.398(2) .
C7 C8 1.390(2) .
C7 H7 0.9500 .
C8 C9 1.399(2) .
C8 H8 0.9500 .
C9 C10 1.405(2) .
C10 C11 1.389(2) .
C10 C12 1.488(2) .
C11 H11 0.9500 .
C13 C14 1.436(2) .
C14 C15 1.389(2) .
C15 C16 1.411(2) .
C16 C17 1.494(3) .
C17 C18 1.540(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.515(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.512(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.258(6) 3_666
C23 C27 1.449(3) .
C23 H23 0.9500 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C23 1.258(6) 3_666
C24 C25 1.319(8) .
C24 H24 0.9500 .
C25 C26 1.366(6) .
C25 H25 0.9500 .
C26 C27 1.142(8) .
C26 C26 1.302(12) 3_666
C26 C27 2.032(8) 3_666
C27 C26 2.032(8) 3_666
C27 H27 0.9500 .
