#------------------------------------------------------------------------------
#$Date: 2020-06-06 08:30:26 +0300 (Sat, 06 Jun 2020) $
#$Revision: 252982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/34/2243426.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_2243426
loop_
_publ_author_name
'Chi, Nguyen Thi Thanh'
'Thong, Pham Van'
'Van Meervelt, Luc'
_publ_section_title
;
 Crystal structures of three platinacyclic complexes bearing isopropyl
 eugenoxyacetate and pyridine derivatives
;
_journal_coeditor_code           MW2159
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1012
_journal_page_last               1017
_journal_paper_doi               10.1107/S2056989020006957
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Pt (C15 H19 O4) Cl (C6 H7 N)]'
_chemical_formula_moiety         'C21 H26 Cl N O4 Pt'
_chemical_formula_sum            'C21 H26 Cl N O4 Pt'
_chemical_formula_weight         586.97
_chemical_name_systematic
(η²-2-Allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-κC¹)chlorido(4-methylpyridine-κN)platinum(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.3
(compiled 2019.11.21 svn.r41b79517 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                94.9089(15)
_cell_angle_beta                 102.2766(16)
_cell_angle_gamma                100.4541(15)
_cell_formula_units_Z            2
_cell_length_a                   8.36089(15)
_cell_length_b                   9.12717(16)
_cell_length_c                   14.5582(3)
_cell_measurement_reflns_used    35745
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.0210
_cell_measurement_theta_min      3.2330
_cell_volume                     1058.58(4)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Rigaku Oxford Diffraction SuperNova, Single source at offset/far, Eos
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43513
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.860
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       needle
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.919
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0128
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0150P)²+0.6590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0325
_refine_ls_wR_factor_ref         0.0327
_reflns_number_gt                4252
_reflns_number_total             4327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mw2159sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1058.58(3)
_cod_database_code               2243426
_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.
;
loop_
_space_group_symop_operation_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 1.00923(2) 0.54971(2) 0.69268(2) 0.00989(3) Uani d 1 . .
C C2 0.9207(3) 0.3594(2) 0.74088(15) 0.0119(4) Uani d 1 . .
C C3 0.7507(3) 0.2995(2) 0.70567(15) 0.0126(4) Uani d 1 . .
C C4 0.6771(3) 0.1616(2) 0.72883(15) 0.0122(4) Uani d 1 . .
H H4 0.562025 0.120185 0.702254 0.015 Uiso calc 1 . .
C C5 0.7718(3) 0.0851(2) 0.79059(15) 0.0119(4) Uani d 1 . .
C C6 0.9409(3) 0.1511(2) 0.83258(15) 0.0124(4) Uani d 1 . .
C C7 1.0146(3) 0.2846(2) 0.80607(15) 0.0126(4) Uani d 1 . .
H H7 1.129836 0.325802 0.832241 0.015 Uiso calc 1 . .
C C8 0.6526(3) 0.3880(2) 0.63896(16) 0.0163(4) Uani d 1 . .
H H8A 0.632773 0.340077 0.572804 0.020 Uiso calc 1 . .
H H8B 0.542682 0.387817 0.654178 0.020 Uiso calc 1 . .
C C9 0.7486(3) 0.5483(2) 0.64848(17) 0.0176(5) Uani d 1 . .
H H9 0.764409 0.589874 0.592650 0.021 Uiso calc 1 . .
C C10 0.8151(3) 0.6376(3) 0.73626(18) 0.0202(5) Uani d 1 . .
H H10A 0.800671 0.598144 0.792944 0.024 Uiso calc 1 . .
H H10B 0.874500 0.737636 0.739110 0.024 Uiso calc 1 . .
O O11 0.71319(18) -0.05067(16) 0.81844(11) 0.0144(3) Uani d 1 . .
C C12 0.5483(3) -0.1295(2) 0.76921(16) 0.0164(4) Uani d 1 . .
H H12A 0.542265 -0.144001 0.700981 0.025 Uiso calc 1 . .
H H12B 0.466172 -0.070730 0.781434 0.025 Uiso calc 1 . .
H H12C 0.524050 -0.227516 0.791625 0.025 Uiso calc 1 . .
O O13 1.02076(19) 0.07216(17) 0.89891(11) 0.0171(3) Uani d 1 . .
C C14 1.1632(3) 0.1545(2) 0.96761(15) 0.0155(4) Uani d 1 . .
H H14A 1.173924 0.106448 1.026448 0.019 Uiso calc 1 . .
H H14B 1.147068 0.257814 0.982931 0.019 Uiso calc 1 . .
C C15 1.3235(3) 0.1620(2) 0.93298(15) 0.0134(4) Uani d 1 . .
O O16 1.3310(2) 0.10801(18) 0.85616(11) 0.0201(3) Uani d 1 . .
O O17 1.45437(18) 0.23658(17) 1.00086(10) 0.0160(3) Uani d 1 . .
C C18 1.6184(3) 0.2570(3) 0.97671(16) 0.0165(4) Uani d 1 . .
H H18 1.623467 0.166368 0.934555 0.020 Uiso calc 1 . .
C C19 1.7466(3) 0.2720(3) 1.06927(18) 0.0277(6) Uani d 1 . .
H H19A 1.858792 0.285300 1.056968 0.042 Uiso calc 1 . .
H H19B 1.724572 0.181059 1.099656 0.042 Uiso calc 1 . .
H H19C 1.739589 0.359312 1.111216 0.042 Uiso calc 1 . .
C C20 1.6403(3) 0.3939(3) 0.92522(18) 0.0239(5) Uani d 1 . .
H H20A 1.637086 0.483010 0.966895 0.036 Uiso calc 1 . .
H H20B 1.549879 0.379957 0.868030 0.036 Uiso calc 1 . .
H H20C 1.748194 0.407443 0.907410 0.036 Uiso calc 1 . .
Cl Cl21 1.26067(6) 0.48086(6) 0.68589(4) 0.01889(11) Uani d 1 . .
N N22 1.0906(2) 0.74891(19) 0.63327(13) 0.0129(4) Uani d 1 . .
C C23 1.1236(3) 0.8889(2) 0.68027(15) 0.0135(4) Uani d 1 . .
H H23 1.107292 0.901003 0.742873 0.016 Uiso calc 1 . .
C C24 1.1802(3) 1.0157(2) 0.64104(15) 0.0147(4) Uani d 1 . .
H H24 1.203176 1.112415 0.676689 0.018 Uiso calc 1 . .
C C25 1.2034(3) 1.0004(2) 0.54849(16) 0.0146(4) Uani d 1 . .
C C26 1.1654(3) 0.8558(2) 0.49975(16) 0.0175(5) Uani d 1 . .
H H26 1.176376 0.840720 0.436193 0.021 Uiso calc 1 . .
C C27 1.1117(3) 0.7344(2) 0.54383(16) 0.0168(4) Uani d 1 . .
H H27 1.088589 0.636514 0.509765 0.020 Uiso calc 1 . .
C C28 1.2680(3) 1.1334(3) 0.50278(17) 0.0195(5) Uani d 1 . .
H H28A 1.256524 1.225818 0.538017 0.029 Uiso calc 1 . .
H H28B 1.203488 1.123624 0.437162 0.029 Uiso calc 1 . .
H H28C 1.386158 1.137376 0.503370 0.029 Uiso calc 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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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
C2 Pt1 C9 . . 81.60(8) ?
C2 Pt1 C10 . . 86.78(9) ?
C2 Pt1 Cl21 . . 93.24(6) ?
C2 Pt1 N22 . . 176.29(7) ?
C9 Pt1 Cl21 . . 156.66(7) ?
C9 Pt1 N22 . . 95.50(8) ?
C10 Pt1 C9 . . 38.42(9) ?
C10 Pt1 Cl21 . . 164.63(7) ?
C10 Pt1 N22 . . 92.37(8) ?
N22 Pt1 Cl21 . . 88.53(5) ?
C3 C2 Pt1 . . 115.65(15) ?
C3 C2 C7 . . 118.71(19) ?
C7 C2 Pt1 . . 125.64(16) ?
C2 C3 C4 . . 120.89(19) ?
C2 C3 C8 . . 116.84(19) ?
C4 C3 C8 . . 122.23(19) ?
C3 C4 H4 . . 119.9 ?
C5 C4 C3 . . 120.14(19) ?
C5 C4 H4 . . 119.9 ?
C4 C5 C6 . . 119.24(19) ?
O11 C5 C4 . . 125.30(19) ?
O11 C5 C6 . . 115.42(18) ?
C7 C6 C5 . . 120.07(19) ?
O13 C6 C5 . . 114.89(18) ?
O13 C6 C7 . . 125.04(19) ?
C2 C7 H7 . . 119.7 ?
C6 C7 C2 . . 120.66(19) ?
C6 C7 H7 . . 119.7 ?
C3 C8 H8A . . 109.6 ?
C3 C8 H8B . . 109.6 ?
H8A C8 H8B . . 108.2 ?
C9 C8 C3 . . 110.11(18) ?
C9 C8 H8A . . 109.6 ?
C9 C8 H8B . . 109.6 ?
Pt1 C9 H9 . . 91.2 ?
C8 C9 Pt1 . . 108.44(14) ?
C8 C9 H9 . . 118.7 ?
C10 C9 Pt1 . . 70.35(12) ?
C10 C9 C8 . . 122.7(2) ?
C10 C9 H9 . . 118.7 ?
Pt1 C10 H10A . . 107.5 ?
Pt1 C10 H10B . . 91.2 ?
C9 C10 Pt1 . . 71.23(12) ?
C9 C10 H10A . . 120.0 ?
C9 C10 H10B . . 120.0 ?
H10A C10 H10B . . 120.0 ?
C5 O11 C12 . . 116.96(16) ?
O11 C12 H12A . . 109.5 ?
O11 C12 H12B . . 109.5 ?
O11 C12 H12C . . 109.5 ?
H12A C12 H12B . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C6 O13 C14 . . 117.11(16) ?
O13 C14 H14A . . 109.2 ?
O13 C14 H14B . . 109.2 ?
O13 C14 C15 . . 112.13(18) ?
H14A C14 H14B . . 107.9 ?
C15 C14 H14A . . 109.2 ?
C15 C14 H14B . . 109.2 ?
O16 C15 C14 . . 124.81(19) ?
O16 C15 O17 . . 125.2(2) ?
O17 C15 C14 . . 109.96(18) ?
C15 O17 C18 . . 116.30(16) ?
O17 C18 H18 . . 109.5 ?
O17 C18 C19 . . 106.23(18) ?
O17 C18 C20 . . 108.67(18) ?
C19 C18 H18 . . 109.5 ?
C19 C18 C20 . . 113.4(2) ?
C20 C18 H18 . . 109.5 ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C23 N22 Pt1 . . 123.87(15) ?
C23 N22 C27 . . 117.67(18) ?
C27 N22 Pt1 . . 118.46(14) ?
N22 C23 H23 . . 118.6 ?
N22 C23 C24 . . 122.7(2) ?
C24 C23 H23 . . 118.6 ?
C23 C24 H24 . . 120.2 ?
C23 C24 C25 . . 119.5(2) ?
C25 C24 H24 . . 120.2 ?
C24 C25 C28 . . 122.0(2) ?
C26 C25 C24 . . 117.3(2) ?
C26 C25 C28 . . 120.6(2) ?
C25 C26 H26 . . 120.0 ?
C27 C26 C25 . . 119.9(2) ?
C27 C26 H26 . . 120.0 ?
N22 C27 C26 . . 122.8(2) ?
N22 C27 H27 . . 118.6 ?
C26 C27 H27 . . 118.6 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28B . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 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
Pt1 C2 . 2.005(2) ?
Pt1 C9 . 2.134(2) ?
Pt1 C10 . 2.123(2) ?
Pt1 Cl21 . 2.3197(5) ?
Pt1 N22 . 2.1418(18) ?
C2 C3 . 1.393(3) ?
C2 C7 . 1.405(3) ?
C3 C4 . 1.399(3) ?
C3 C8 . 1.518(3) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.388(3) ?
C5 C6 . 1.413(3) ?
C5 O11 . 1.375(2) ?
C6 C7 . 1.387(3) ?
C6 O13 . 1.384(2) ?
C7 H7 . 0.9500 ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C8 C9 . 1.515(3) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.401(3) ?
C10 H10A . 0.9500 ?
C10 H10B . 0.9500 ?
O11 C12 . 1.436(2) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
O13 C14 . 1.423(3) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.521(3) ?
C15 O16 . 1.202(3) ?
C15 O17 . 1.339(3) ?
O17 C18 . 1.471(3) ?
C18 H18 . 1.0000 ?
C18 C19 . 1.512(3) ?
C18 C20 . 1.514(3) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
N22 C23 . 1.348(3) ?
N22 C27 . 1.349(3) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.386(3) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.400(3) ?
C25 C26 . 1.392(3) ?
C25 C28 . 1.503(3) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.380(3) ?
C27 H27 . 0.9500 ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 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_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12 H12B O16 1_555 1_555 1_455 0.98 2.45 3.397(3) 162 y
C14 H14A O11 1_555 1_555 2_757 0.99 2.39 3.341(3) 161 y
C14 H14A O13 1_555 1_555 2_757 0.99 2.57 3.351(3) 136 y
C8 H8B Cl21 1_555 1_555 1_455 0.99 2.76 3.713(3) 162 y
C20 H20B Cg5 1_555 1_555 1_655 0.98 2.87 3.562(3) 128 y
C26 H26 Cg5 1_555 1_555 2_766 0.95 2.93 3.873(3) 171 y
C28 H28B Cg4 1_555 1_555 2_776 0.98 2.87 3.425(3) 117 y
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
Pt1 C2 C3 C4 . . . . 175.43(16) ?
Pt1 C2 C3 C8 . . . . -2.5(2) ?
Pt1 C2 C7 C6 . . . . -178.28(16) ?
Pt1 N22 C23 C24 . . . . 178.30(15) ?
Pt1 N22 C27 C26 . . . . -179.30(17) ?
C2 C3 C4 C5 . . . . 2.5(3) ?
C2 C3 C8 C9 . . . . -17.9(3) ?
C3 C2 C7 C6 . . . . 2.0(3) ?
C3 C4 C5 C6 . . . . 2.6(3) ?
C3 C4 C5 O11 . . . . 179.99(19) ?
C3 C8 C9 Pt1 . . . . 27.8(2) ?
C3 C8 C9 C10 . . . . -50.2(3) ?
C4 C3 C8 C9 . . . . 164.2(2) ?
C4 C5 C6 C7 . . . . -5.4(3) ?
C4 C5 C6 O13 . . . . 174.91(18) ?
C4 C5 O11 C12 . . . . 9.6(3) ?
C5 C6 C7 C2 . . . . 3.1(3) ?
C5 C6 O13 C14 . . . . -156.95(19) ?
C6 C5 O11 C12 . . . . -172.89(18) ?
C6 O13 C14 C15 . . . . -87.5(2) ?
C7 C2 C3 C4 . . . . -4.8(3) ?
C7 C2 C3 C8 . . . . 177.26(19) ?
C7 C6 O13 C14 . . . . 23.4(3) ?
C8 C3 C4 C5 . . . . -179.68(19) ?
C8 C9 C10 Pt1 . . . . 99.79(19) ?
O11 C5 C6 C7 . . . . 176.98(18) ?
O11 C5 C6 O13 . . . . -2.7(3) ?
O13 C6 C7 C2 . . . . -177.25(19) ?
O13 C14 C15 O16 . . . . 1.4(3) ?
O13 C14 C15 O17 . . . . -178.19(16) ?
C14 C15 O17 C18 . . . . -178.25(17) ?
C15 O17 C18 C19 . . . . -153.51(19) ?
C15 O17 C18 C20 . . . . 84.2(2) ?
O16 C15 O17 C18 . . . . 2.2(3) ?
N22 C23 C24 C25 . . . . 0.7(3) ?
C23 N22 C27 C26 . . . . 0.2(3) ?
C23 C24 C25 C26 . . . . 0.8(3) ?
C23 C24 C25 C28 . . . . -178.7(2) ?
C24 C25 C26 C27 . . . . -1.7(3) ?
C25 C26 C27 N22 . . . . 1.3(3) ?
C27 N22 C23 C24 . . . . -1.2(3) ?
C28 C25 C26 C27 . . . . 177.8(2) ?

_cod_database_fobs_code 2243426
