#------------------------------------------------------------------------------
#$Date: 2020-12-16 07:55:03 +0200 (Wed, 16 Dec 2020) $
#$Revision: 259927 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/37/2243707.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_2243707
loop_
_publ_author_name
'Mori, Masatoshi'
'Namioka, Atsushi'
'Suzuki, Takayoshi'
_publ_section_title
;
 Crystal and molecular structures of dichloridopalladium(II) containing
 2-methyl- or 2-phenyl-8-(diphenyphosphanyl)quinoline
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              52
_journal_page_last               57
_journal_paper_doi               10.1107/S2056989020016096
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Pd Cl2 (C27 H20 N P)]'
_chemical_formula_moiety         'C27 H20 Cl2 N P Pd'
_chemical_formula_sum            'C27 H20 Cl2 N P Pd'
_chemical_formula_weight         566.71
_chemical_name_systematic
Dichlorido[8-(diphenylphosphanyl)-2-phenylquinoline-κ²N</i.,P]palladium(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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                102.011(4)
_cell_angle_beta                 90.426(4)
_cell_angle_gamma                109.827(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6582(13)
_cell_length_b                   9.8765(14)
_cell_length_c                   13.0748(14)
_cell_measurement_reflns_used    9246
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.04
_cell_volume                     1143.4(3)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_reduction
;
CrystalStructure (Rigaku, 2010)
;
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
Il Milione (Burla et al.,  2012)
;
_diffrn_ambient_temperature      188(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11339
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.038
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0323P)²+0.2021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                4682
_reflns_number_total             5194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5591sup1.cif
_cod_data_source_block           complex2
_cod_database_code               2243707
_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   0.728
_shelx_estimated_absorpt_t_max   0.805
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
Pd Pd1 0.25082(2) 1.07058(2) 0.24836(2) 0.02194(6) Uani d 1 . .
Cl Cl1 0.43029(5) 1.29486(5) 0.34148(4) 0.02876(11) Uani d 1 . .
Cl Cl2 0.24428(6) 1.16677(6) 0.10529(4) 0.03346(12) Uani d 1 . .
P P1 0.13193(5) 0.84625(6) 0.15446(4) 0.02330(11) Uani d 1 . .
N N1 0.24296(17) 0.96063(18) 0.36894(12) 0.0247(3) Uani d 1 . .
C C1 0.2588(2) 1.0232(2) 0.47079(15) 0.0286(4) Uani d 1 . .
C C2 0.3092(2) 0.9587(3) 0.54451(16) 0.0352(5) Uani d 1 . .
H H2 0.3254 1.0066 0.6168 0.042 Uiso calc 1 . .
C C3 0.3343(2) 0.8301(3) 0.51319(16) 0.0358(5) Uani d 1 . .
H H3 0.3758 0.7927 0.5622 0.043 Uiso calc 1 . .
C C4 0.2985(2) 0.7512(2) 0.40669(16) 0.0307(4) Uani d 1 . .
C C5 0.3080(2) 0.6111(3) 0.36724(18) 0.0363(5) Uani d 1 . .
H H5 0.3435 0.5647 0.4130 0.044 Uiso calc 1 . .
C C6 0.2671(2) 0.5404(3) 0.26407(19) 0.0380(5) Uani d 1 . .
H H6 0.2758 0.4465 0.2386 0.046 Uiso calc 1 . .
C C7 0.2116(2) 0.6075(2) 0.19524(17) 0.0332(5) Uani d 1 . .
H H7 0.1802 0.5566 0.1243 0.040 Uiso calc 1 . .
C C8 0.2030(2) 0.7453(2) 0.23036(15) 0.0263(4) Uani d 1 . .
C C9 0.2492(2) 0.8205(2) 0.33623(15) 0.0258(4) Uani d 1 . .
C C10 0.2157(2) 1.1546(2) 0.50524(15) 0.0295(4) Uani d 1 . .
C C11 0.0945(2) 1.1650(2) 0.45270(16) 0.0323(4) Uani d 1 . .
H H11 0.0402 1.0879 0.3954 0.039 Uiso calc 1 . .
C C12 0.0535(3) 1.2877(3) 0.48423(18) 0.0404(5) Uani d 1 . .
H H12 -0.0279 1.2952 0.4476 0.049 Uiso calc 1 . .
C C13 0.1302(3) 1.3993(3) 0.56847(19) 0.0467(6) Uani d 1 . .
H H13 0.1011 1.4829 0.5901 0.056 Uiso calc 1 . .
C C14 0.2493(3) 1.3890(3) 0.62121(18) 0.0452(6) Uani d 1 . .
H H14 0.3026 1.4663 0.6788 0.054 Uiso calc 1 . .
C C15 0.2915(2) 1.2678(3) 0.59103(16) 0.0371(5) Uani d 1 . .
H H15 0.3725 1.2609 0.6287 0.045 Uiso calc 1 . .
C C16 0.1809(2) 0.8010(2) 0.02145(15) 0.0259(4) Uani d 1 . .
C C17 0.3276(2) 0.8225(2) 0.00430(17) 0.0353(5) Uani d 1 . .
H H17 0.3998 0.8545 0.0622 0.042 Uiso calc 1 . .
C C18 0.3692(3) 0.7974(3) -0.09724(19) 0.0414(5) Uani d 1 . .
H H18 0.4695 0.8110 -0.1090 0.050 Uiso calc 1 . .
C C19 0.2635(3) 0.7524(3) -0.18145(17) 0.0399(5) Uani d 1 . .
H H19 0.2919 0.7352 -0.2510 0.048 Uiso calc 1 . .
C C20 0.1189(3) 0.7325(3) -0.16542(16) 0.0373(5) Uani d 1 . .
H H20 0.0476 0.7019 -0.2238 0.045 Uiso calc 1 . .
C C21 0.0756(2) 0.7571(2) -0.06359(15) 0.0294(4) Uani d 1 . .
H H21 -0.0248 0.7440 -0.0524 0.035 Uiso calc 1 . .
C C22 -0.0677(2) 0.7813(2) 0.14853(14) 0.0242(4) Uani d 1 . .
C C23 -0.1542(2) 0.6327(2) 0.12208(16) 0.0332(5) Uani d 1 . .
H H23 -0.1087 0.5599 0.1105 0.040 Uiso calc 1 . .
C C24 -0.3069(3) 0.5900(3) 0.11247(18) 0.0415(5) Uani d 1 . .
H H24 -0.3660 0.4882 0.0948 0.050 Uiso calc 1 . .
C C25 -0.3732(2) 0.6962(3) 0.12869(17) 0.0387(5) Uani d 1 . .
H H25 -0.4778 0.6668 0.1215 0.046 Uiso calc 1 . .
C C26 -0.2891(2) 0.8431(3) 0.15501(16) 0.0343(5) Uani d 1 . .
H H26 -0.3355 0.9151 0.1665 0.041 Uiso calc 1 . .
C C27 -0.1357(2) 0.8872(2) 0.16492(15) 0.0283(4) Uani d 1 . .
H H27 -0.0774 0.9893 0.1828 0.034 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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
N1 Pd1 P1 . . 83.24(5) yes
N1 Pd1 Cl2 . . 173.78(5) yes
P1 Pd1 Cl2 . . 90.56(2) yes
N1 Pd1 Cl1 . . 94.56(5) yes
P1 Pd1 Cl1 . . 165.930(19) yes
Cl2 Pd1 Cl1 . . 91.57(2) yes
C22 P1 C16 . . 106.75(9) ?
C22 P1 C8 . . 110.11(9) ?
C16 P1 C8 . . 106.83(9) ?
C22 P1 Pd1 . . 117.05(7) ?
C16 P1 Pd1 . . 117.40(7) ?
C8 P1 Pd1 . . 97.85(7) ?
C1 N1 C9 . . 119.93(16) ?
C1 N1 Pd1 . . 124.98(14) ?
C9 N1 Pd1 . . 113.93(11) ?
N1 C1 C2 . . 119.8(2) ?
N1 C1 C10 . . 118.68(17) ?
C2 C1 C10 . . 121.43(18) ?
C3 C2 C1 . . 121.03(19) ?
C3 C2 H2 . . 119.5 ?
C1 C2 H2 . . 119.5 ?
C2 C3 C4 . . 119.82(18) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C5 C4 C3 . . 124.78(19) ?
C5 C4 C9 . . 118.47(19) ?
C3 C4 C9 . . 116.74(19) ?
C6 C5 C4 . . 121.20(19) ?
C6 C5 H5 . . 119.4 ?
C4 C5 H5 . . 119.4 ?
C5 C6 C7 . . 120.0(2) ?
C5 C6 H6 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C8 C7 C6 . . 120.6(2) ?
C8 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
C7 C8 C9 . . 119.58(17) ?
C7 C8 P1 . . 126.59(15) ?
C9 C8 P1 . . 113.81(14) ?
N1 C9 C8 . . 118.45(16) ?
N1 C9 C4 . . 121.43(17) ?
C8 C9 C4 . . 120.11(18) ?
C15 C10 C11 . . 118.9(2) ?
C15 C10 C1 . . 121.50(19) ?
C11 C10 C1 . . 119.55(18) ?
C12 C11 C10 . . 120.0(2) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C13 C12 C11 . . 120.5(2) ?
C13 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C12 C13 C14 . . 119.8(2) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C15 C14 C13 . . 120.5(2) ?
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C14 C15 C10 . . 120.3(2) ?
C14 C15 H15 . . 119.9 ?
C10 C15 H15 . . 119.9 ?
C17 C16 C21 . . 119.90(18) ?
C17 C16 P1 . . 119.09(15) ?
C21 C16 P1 . . 120.78(15) ?
C18 C17 C16 . . 120.1(2) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C17 C18 C19 . . 119.6(2) ?
C17 C18 H18 . . 120.2 ?
C19 C18 H18 . . 120.2 ?
C20 C19 C18 . . 120.7(2) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C19 C20 C21 . . 120.2(2) ?
C19 C20 H20 . . 119.9 ?
C21 C20 H20 . . 119.9 ?
C16 C21 C20 . . 119.4(2) ?
C16 C21 H21 . . 120.3 ?
C20 C21 H21 . . 120.3 ?
C23 C22 C27 . . 119.44(19) ?
C23 C22 P1 . . 122.85(16) ?
C27 C22 P1 . . 117.58(15) ?
C24 C23 C22 . . 120.2(2) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C25 C24 C23 . . 119.9(2) ?
C25 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
C26 C25 C24 . . 120.5(2) ?
C26 C25 H25 . . 119.8 ?
C24 C25 H25 . . 119.8 ?
C25 C26 C27 . . 120.2(2) ?
C25 C26 H26 . . 119.9 ?
C27 C26 H26 . . 119.9 ?
C26 C27 C22 . . 119.9(2) ?
C26 C27 H27 . . 120.1 ?
C22 C27 H27 . . 120.1 ?
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
Pd1 N1 . 2.0806(15) yes
Pd1 P1 . 2.2036(6) yes
Pd1 Cl2 . 2.2769(5) yes
Pd1 Cl1 . 2.3738(6) yes
P1 C22 . 1.8094(19) ?
P1 C16 . 1.8112(19) ?
P1 C8 . 1.821(2) ?
N1 C1 . 1.330(2) ?
N1 C9 . 1.383(3) ?
C1 C2 . 1.425(3) ?
C1 C10 . 1.479(3) ?
C2 C3 . 1.354(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.423(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.406(3) ?
C4 C9 . 1.422(3) ?
C5 C6 . 1.370(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.420(3) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.374(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.416(3) ?
C10 C15 . 1.398(3) ?
C10 C11 . 1.398(3) ?
C11 C12 . 1.383(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.380(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.380(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.376(4) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 C17 . 1.387(3) ?
C16 C21 . 1.394(3) ?
C17 C18 . 1.387(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.387(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.367(3) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.396(3) ?
C20 H20 . 0.9500 ?
C21 H21 . 0.9500 ?
C22 C23 . 1.388(3) ?
C22 C27 . 1.395(3) ?
C23 C24 . 1.387(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.385(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.368(3) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.392(3) ?
C26 H26 . 0.9500 ?
C27 H27 . 0.9500 ?
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
C9 N1 C1 C2 . . . . 11.7(3) ?
Pd1 N1 C1 C2 . . . . -155.23(15) ?
C9 N1 C1 C10 . . . . -165.13(17) ?
Pd1 N1 C1 C10 . . . . 28.0(2) ?
N1 C1 C2 C3 . . . . -3.4(3) ?
C10 C1 C2 C3 . . . . 173.3(2) ?
C1 C2 C3 C4 . . . . -5.3(3) ?
C2 C3 C4 C5 . . . . -174.4(2) ?
C2 C3 C4 C9 . . . . 5.5(3) ?
C3 C4 C5 C6 . . . . 178.0(2) ?
C9 C4 C5 C6 . . . . -1.8(3) ?
C4 C5 C6 C7 . . . . -1.0(3) ?
C5 C6 C7 C8 . . . . 2.1(3) ?
C6 C7 C8 C9 . . . . -0.3(3) ?
C6 C7 C8 P1 . . . . -178.71(17) ?
C22 P1 C8 C7 . . . . 80.9(2) ?
C16 P1 C8 C7 . . . . -34.6(2) ?
Pd1 P1 C8 C7 . . . . -156.42(18) ?
C22 P1 C8 C9 . . . . -97.56(16) ?
C16 P1 C8 C9 . . . . 146.89(14) ?
Pd1 P1 C8 C9 . . . . 25.08(15) ?
C1 N1 C9 C8 . . . . 167.48(18) ?
Pd1 N1 C9 C8 . . . . -24.2(2) ?
C1 N1 C9 C4 . . . . -11.5(3) ?
Pd1 N1 C9 C4 . . . . 156.78(15) ?
C7 C8 C9 N1 . . . . 178.38(19) ?
P1 C8 C9 N1 . . . . -3.0(2) ?
C7 C8 C9 C4 . . . . -2.6(3) ?
P1 C8 C9 C4 . . . . 176.01(15) ?
C5 C4 C9 N1 . . . . -177.37(18) ?
C3 C4 C9 N1 . . . . 2.8(3) ?
C5 C4 C9 C8 . . . . 3.7(3) ?
C3 C4 C9 C8 . . . . -176.20(18) ?
N1 C1 C10 C15 . . . . -146.2(2) ?
C2 C1 C10 C15 . . . . 37.0(3) ?
N1 C1 C10 C11 . . . . 35.3(3) ?
C2 C1 C10 C11 . . . . -141.5(2) ?
C15 C10 C11 C12 . . . . 1.6(3) ?
C1 C10 C11 C12 . . . . -179.87(19) ?
C10 C11 C12 C13 . . . . -1.0(3) ?
C11 C12 C13 C14 . . . . 0.5(4) ?
C12 C13 C14 C15 . . . . -0.6(4) ?
C13 C14 C15 C10 . . . . 1.2(3) ?
C11 C10 C15 C14 . . . . -1.7(3) ?
C1 C10 C15 C14 . . . . 179.83(19) ?
C22 P1 C16 C17 . . . . -172.40(17) ?
C8 P1 C16 C17 . . . . -54.62(19) ?
Pd1 P1 C16 C17 . . . . 53.89(19) ?
C22 P1 C16 C21 . . . . 13.03(19) ?
C8 P1 C16 C21 . . . . 130.82(17) ?
Pd1 P1 C16 C21 . . . . -120.67(16) ?
C21 C16 C17 C18 . . . . -1.4(3) ?
P1 C16 C17 C18 . . . . -175.99(17) ?
C16 C17 C18 C19 . . . . 0.8(3) ?
C17 C18 C19 C20 . . . . 0.0(4) ?
C18 C19 C20 C21 . . . . -0.1(4) ?
C17 C16 C21 C20 . . . . 1.2(3) ?
P1 C16 C21 C20 . . . . 175.74(16) ?
C19 C20 C21 C16 . . . . -0.5(3) ?
C16 P1 C22 C23 . . . . 66.97(18) ?
C8 P1 C22 C23 . . . . -48.63(19) ?
Pd1 P1 C22 C23 . . . . -159.13(14) ?
C16 P1 C22 C27 . . . . -108.83(15) ?
C8 P1 C22 C27 . . . . 135.57(15) ?
Pd1 P1 C22 C27 . . . . 25.07(16) ?
C27 C22 C23 C24 . . . . -0.2(3) ?
P1 C22 C23 C24 . . . . -175.97(16) ?
C22 C23 C24 C25 . . . . 0.4(3) ?
C23 C24 C25 C26 . . . . -0.5(3) ?
C24 C25 C26 C27 . . . . 0.5(3) ?
C25 C26 C27 C22 . . . . -0.3(3) ?
C23 C22 C27 C26 . . . . 0.2(3) ?
P1 C22 C27 C26 . . . . 176.17(15) ?

_cod_database_fobs_code 2243707
