#------------------------------------------------------------------------------
#$Date: 2025-05-14 04:59:23 +0300 (Wed, 14 May 2025) $
#$Revision: 299652 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/35/2023502.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_2023502
loop_
_publ_author_name
'Bosch, Eric'
_publ_section_title
;
 Phenyl palladium(II) iodide complexes isolated after Sonogashira coupling
 of iodobenzenes with terminal alkynes
;
_journal_coeditor_code           JY2058
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004025
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Pd (C6 H2 F3) I (C18 H15 P)2]'
_chemical_formula_moiety         'C42 H32 F3 I P2 Pd'
_chemical_formula_sum            'C42 H32 F3 I P2 Pd'
_chemical_formula_weight         888.985
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.218(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6327(5)
_cell_length_b                   12.8059(5)
_cell_length_c                   23.4327(9)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.37
_cell_volume                     3485.2(2)
_computing_molecular_graphics
;
X-SEED 4 (Barbour, 2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
olex2.refine 1.5 (Bourhis et al.,  2015)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Bruker APEXI CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22427
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1756.204
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.232
_refine_diff_density_max         2.0511
_refine_diff_density_min         -1.1175
_refine_ls_goodness_of_fit_ref   1.0523
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0523
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0197P)²+13.0801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                3735
_reflns_number_total             3875
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            jy2058.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-C 2yc'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2023502
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x-1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x,-y+1/2,z+1/2
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_occupancy
_atom_site_disorder_group
Pd Pd1 0.75 0.236973(16) 0.0 0.01084(6) Uani 1.000000 .
I I1 0.75 0.446148(14) 0.0 0.01799(6) Uani 1.000000 .
P P1 0.72633(4) 0.23781(4) -0.09914(2) 0.01123(10) Uani 1.000000 .
F F1 0.9269(2) 0.0691(2) -0.04020(11) 0.0232(5) Uani 0.500000 1
C C1 0.75 0.0737(3) 0.0 0.0271(5) Uani 1.000000 .
F F2 0.9258(3) -0.1397(2) -0.03982(14) 0.0356(7) Uani 0.500000 1
C C2 0.8377(2) 0.02354(18) -0.01838(9) 0.0252(5) Uani 0.500000 1
F F3 0.75 -0.24706(16) 0.0 0.0420(6) Uani 1.000000 .
C C3 0.8418(2) -0.08796(19) -0.02042(10) 0.0261(5) Uani 0.500000 1
C C4 0.75 -0.1412(3) 0.0 0.0271(5) Uani 1.000000 .
C C5 0.58866(17) 0.28796(15) -0.12888(8) 0.0139(4) Uani 1.000000 .
C C6 0.51028(18) 0.33479(16) -0.09401(9) 0.0172(4) Uani 1.000000 .
H H6 0.53051(18) 0.34601(16) -0.05465(9) 0.0207(5) Uiso 1.000000 .
C C7 0.40197(19) 0.36523(18) -0.11691(10) 0.0221(4) Uani 1.000000 .
H H7 0.34844(19) 0.39684(18) -0.09309(10) 0.0265(5) Uiso 1.000000 .
C C8 0.37264(19) 0.34931(17) -0.17438(11) 0.0219(5) Uani 1.000000 .
H H8 0.29915(19) 0.37059(17) -0.18991(11) 0.0263(5) Uiso 1.000000 .
C C9 0.45004(18) 0.30242(17) -0.20941(9) 0.0194(4) Uani 1.000000 .
H H9 0.42961(18) 0.29169(17) -0.24880(9) 0.0233(5) Uiso 1.000000 .
C C10 0.55753(18) 0.27125(16) -0.18665(9) 0.0164(4) Uani 1.000000 .
H H10 0.61015(18) 0.23839(16) -0.21050(9) 0.0197(5) Uiso 1.000000 .
C C11 0.73091(17) 0.11054(16) -0.13442(8) 0.0135(4) Uani 1.000000 .
C C12 0.82437(18) 0.07795(17) -0.16450(9) 0.0181(4) Uani 1.000000 .
H H12 0.88437(18) 0.12567(17) -0.17173(9) 0.0217(5) Uiso 1.000000 .
C C13 0.82994(19) -0.02488(19) -0.18406(9) 0.0229(5) Uani 1.000000 .
H H13 0.89408(19) -0.04698(19) -0.20434(9) 0.0275(5) Uiso 1.000000 .
C C14 0.7428(2) -0.09460(18) -0.17409(10) 0.0243(5) Uani 1.000000 .
H H14 0.7476(2) -0.16478(18) -0.18687(10) 0.0291(6) Uiso 1.000000 .
C C15 0.64770(19) -0.06188(17) -0.14527(10) 0.0212(4) Uani 1.000000 .
H H15 0.58697(19) -0.10942(17) -0.13905(10) 0.0255(5) Uiso 1.000000 .
C C16 0.64151(18) 0.04002(16) -0.12563(9) 0.0169(4) Uani 1.000000 .
H H16 0.57635(18) 0.06211(16) -0.10612(9) 0.0202(5) Uiso 1.000000 .
C C17 0.84344(17) 0.31007(16) -0.12955(8) 0.0141(4) Uani 1.000000 .
C C18 0.83228(18) 0.36272(16) -0.18177(9) 0.0167(4) Uani 1.000000 .
H H18 0.76010(18) 0.36412(16) -0.20284(9) 0.0201(5) Uiso 1.000000 .
C C19 0.9272(2) 0.41326(17) -0.20295(9) 0.0208(4) Uani 1.000000 .
H H19 0.9197(2) 0.44869(17) -0.23858(9) 0.0249(5) Uiso 1.000000 .
C C20 1.0326(2) 0.41195(18) -0.17216(10) 0.0230(5) Uani 1.000000 .
H H20 1.0967(2) 0.44704(18) -0.18663(10) 0.0276(5) Uiso 1.000000 .
C C21 1.04467(19) 0.35962(19) -0.12031(10) 0.0233(5) Uani 1.000000 .
H H21 1.11705(19) 0.35847(19) -0.09942(10) 0.0279(5) Uiso 1.000000 .
C C22 0.95025(18) 0.30879(18) -0.09903(9) 0.0186(4) Uani 1.000000 .
H H22 0.95847(18) 0.27299(18) -0.06353(9) 0.0224(5) Uiso 1.000000 .
C C2A 0.8377(2) 0.02354(18) -0.01838(9) 0.0252(5) Uani 0.500000 2
H H2A 0.9012(2) 0.06228(18) -0.03091(9) 0.0302(6) Uiso 0.500000 2
C C3A 0.8418(2) -0.08796(19) -0.02042(10) 0.0261(5) Uani 0.500000 2
H H3A 0.9052(2) -0.12371(19) -0.03523(10) 0.0314(6) Uiso 0.500000 2
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
F 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150 26.14760 0.27760
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.01794 0.01033 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
I 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600 66.87760 4.07120
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
-0.41187 1.83264 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
P 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600 68.16450 1.11490
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
0.10434 0.09671 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Pd 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520 76.89860 5.26593
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
-0.98845 1.01473 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.1250
1.00 -1.00 -1.00 0.0520
-1.00 -1.00 1.00 0.0970
-1.00 0.00 0.00 0.1390
1.00 0.00 0.00 0.0710
-1.00 1.00 0.00 0.1360
1.00 0.00 -1.00 0.0430
0.00 1.00 -1.00 0.0950
1.00 1.00 0.00 0.1420
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
P1 Pd1 I1 . . 89.737(13) ?
P1 Pd1 I1 2_655 . 89.737(13) ?
P1 Pd1 P1 2_655 . 179.47(3) ?
C1 Pd1 I1 . . 180.0 ?
C1 Pd1 P1 . . 90.263(13) ?
C1 Pd1 P1 . 2_655 90.263(13) ?
C5 P1 Pd1 . . 115.79(7) ?
C11 P1 Pd1 . . 116.28(6) ?
C11 P1 C5 . . 100.83(9) ?
C17 P1 Pd1 . . 110.10(7) ?
C17 P1 C5 . . 109.29(9) ?
C17 P1 C11 . . 103.53(9) ?
C2 C1 Pd1 . . 119.64(17) ?
C2 C1 Pd1 2_655 . 119.64(17) ?
C2 C1 C2 2_655 . 120.7(3) ?
C2A C1 Pd1 2_655 . 119.64(17) ?
C2A C1 Pd1 . . 119.64(17) ?
C2A C1 C2 . 2_655 120.7(3) ?
C2A C1 C2 2_655 2_655 0.0 ?
C2A C1 C2 2_655 . 120.7(3) ?
C2A C1 C2 . . 0.0 ?
C2A C1 C2A 2_655 . 120.7(3) ?
C1 C2 F1 . . 124.0(3) ?
C3 C2 F1 . . 113.6(3) ?
C3 C2 C1 . . 122.3(2) ?
C2 C3 F2 . . 123.7(3) ?
C4 C3 F2 2_655 . 119.3(3) ?
C4 C3 C2 2_655 . 117.0(2) ?
C3 C4 F3 2_655 . 119.69(16) ?
C3 C4 F3 . . 119.69(16) ?
C3 C4 C3 . 2_655 120.6(3) ?
C3A C4 F3 . . 119.69(16) ?
C3A C4 F3 2_655 . 119.69(16) ?
C3A C4 C3 2_655 . 120.6(3) ?
C3A C4 C3 2_655 2_655 0.0 ?
C3A C4 C3 . 2_655 120.6(3) ?
C3A C4 C3 . . 0.0 ?
C3A C4 C3A . 2_655 120.6(3) ?
C6 C5 P1 . . 121.06(15) ?
C10 C5 P1 . . 119.31(15) ?
C10 C5 C6 . . 119.41(19) ?
H6 C6 C5 . . 119.98(12) ?
C7 C6 C5 . . 120.0(2) ?
C7 C6 H6 . . 119.98(13) ?
H7 C7 C6 . . 120.01(13) ?
C8 C7 C6 . . 120.0(2) ?
C8 C7 H7 . . 120.01(13) ?
H8 C8 C7 . . 119.81(13) ?
C9 C8 C7 . . 120.4(2) ?
C9 C8 H8 . . 119.81(13) ?
H9 C9 C8 . . 120.12(13) ?
C10 C9 C8 . . 119.8(2) ?
C10 C9 H9 . . 120.12(13) ?
C9 C10 C5 . . 120.41(19) ?
H10 C10 C5 . . 119.80(12) ?
H10 C10 C9 . . 119.80(13) ?
C12 C11 P1 . . 122.62(16) ?
C16 C11 P1 . . 117.84(15) ?
C16 C11 C12 . . 119.23(19) ?
H12 C12 C11 . . 119.99(12) ?
C13 C12 C11 . . 120.0(2) ?
C13 C12 H12 . . 119.99(13) ?
H13 C13 C12 . . 119.80(13) ?
C14 C13 C12 . . 120.4(2) ?
C14 C13 H13 . . 119.80(13) ?
H14 C14 C13 . . 120.05(13) ?
C15 C14 C13 . . 119.9(2) ?
C15 C14 H14 . . 120.05(13) ?
H15 C15 C14 . . 119.95(13) ?
C16 C15 C14 . . 120.1(2) ?
C16 C15 H15 . . 119.95(13) ?
C15 C16 C11 . . 120.3(2) ?
H16 C16 C11 . . 119.84(12) ?
H16 C16 C15 . . 119.84(13) ?
C18 C17 P1 . . 123.52(16) ?
C22 C17 P1 . . 117.11(15) ?
C22 C17 C18 . . 119.33(19) ?
H18 C18 C17 . . 120.03(12) ?
C19 C18 C17 . . 119.9(2) ?
C19 C18 H18 . . 120.03(13) ?
H19 C19 C18 . . 119.89(13) ?
C20 C19 C18 . . 120.2(2) ?
C20 C19 H19 . . 119.89(13) ?
H20 C20 C19 . . 119.85(13) ?
C21 C20 C19 . . 120.3(2) ?
C21 C20 H20 . . 119.85(13) ?
H21 C21 C20 . . 120.14(13) ?
C22 C21 C20 . . 119.7(2) ?
C22 C21 H21 . . 120.14(13) ?
C21 C22 C17 . . 120.5(2) ?
H22 C22 C17 . . 119.76(12) ?
H22 C22 C21 . . 119.76(13) ?
H2A C2A C1 . . 118.87(17) ?
C3A C2A C1 . . 122.3(2) ?
C3A C2A H2A . . 118.87(15) ?
C2A C3A C4 . 2_655 117.0(2) ?
H3A C3A C4 . 2_655 121.48(16) ?
H3A C3A C2A . . 121.48(15) ?
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 I1 . 2.6787(3) ?
Pd1 P1 2_655 2.3239(5) ?
Pd1 P1 . 2.3239(5) ?
Pd1 C1 . 2.091(4) ?
P1 C5 . 1.827(2) ?
P1 C11 . 1.830(2) ?
P1 C17 . 1.825(2) ?
F1 C2 . 1.319(3) ?
C1 C2 2_655 1.299(3) ?
C1 C2 . 1.299(3) ?
C1 C2A . 1.299(3) ?
C1 C2A 2_655 1.299(3) ?
F2 C3 . 1.284(4) ?
C2 C3 . 1.430(3) ?
F3 C4 . 1.356(4) ?
C3 C4 2_655 1.375(3) ?
C4 C3A 2_655 1.375(3) ?
C4 C3A . 1.375(3) ?
C5 C6 . 1.394(3) ?
C5 C10 . 1.398(3) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.397(3) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.386(3) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.389(3) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.390(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.392(3) ?
C11 C16 . 1.401(3) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.397(3) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.381(4) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.392(3) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.387(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.397(3) ?
C17 C22 . 1.399(3) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.395(3) ?
C19 H19 . 0.9500 ?
C19 C20 . 1.387(3) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.388(3) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.393(3) ?
C22 H22 . 0.9500 ?
C2A H2A . 0.9500 ?
C2A C3A . 1.430(3) ?
C3A H3A . 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
Pd1 C1 C2 F1 . . . . -3.43(14) ?
Pd1 C1 C2 F1 . . 2_655 2_655 -3.43(14) ?
Pd1 C1 C2 C3 . . . . -178.84(15) ?
Pd1 C1 C2 C3 . . 2_655 2_655 -178.84(15) ?
Pd1 C1 C2A C3A . . 2_655 2_655 -178.84(15) ?
Pd1 C1 C2A C3A . . . . -178.84(15) ?
P1 C5 C6 C7 . . . . -175.03(17) ?
P1 C5 C10 C9 . . . . 175.67(16) ?
P1 C11 C12 C13 . . . . 171.50(17) ?
P1 C11 C16 C15 . . . . -171.90(15) ?
P1 C17 C18 C19 . . . . -177.85(17) ?
P1 C17 C22 C21 . . . . 178.16(16) ?
F1 C2 C1 C2 . . . 2_655 176.57(13) ?
F1 C2 C1 C2A . . . 2_655 176.57(14) ?
F1 C2 C3 F2 . . . . 2.2(3) ?
F1 C2 C3 C4 . . . 2_655 -178.11(19) ?
C1 C2 C3 F2 . . . . 178.0(3) ?
C1 C2 C3 F2 2_655 . . . 178.0(3) ?
C1 C2 C3 C4 . . . 2_655 -2.3(2) ?
C1 C2 C3 C4 . 2_655 2_655 . -2.3(2) ?
C1 C2A C3A C4 . . . 2_655 -2.3(2) ?
C1 C2A C3A C4 . 2_655 2_655 . -2.3(2) ?
F2 C3 C4 F3 . . 2_655 2_655 0.8(3) ?
F2 C3 C4 C3 . . 2_655 2_655 -179.22(18) ?
F2 C3 C4 C3A . . 2_655 2_655 -179.22(18) ?
C2 C3 C4 F3 . . 2_655 2_655 -178.96(14) ?
C2 C3 C4 C3 . . 2_655 2_655 1.0(3) ?
C2 C3 C4 C3A . . 2_655 2_655 1.0(3) ?
F3 C4 C3A C2A . . 2_655 2_655 -178.96(15) ?
F3 C4 C3A C2A . . . . -178.96(15) ?
C3 C4 C3A C2A 2_655 . . . 1.04(15) ?
C5 C6 C7 C8 . . . . -0.3(2) ?
C5 C10 C9 C8 . . . . -0.8(2) ?
C6 C7 C8 C9 . . . . 0.5(3) ?
C7 C8 C9 C10 . . . . 0.0(3) ?
C11 C12 C13 C14 . . . . 0.4(2) ?
C11 C16 C15 C14 . . . . -0.3(2) ?
C12 C13 C14 C15 . . . . 1.1(3) ?
C13 C14 C15 C16 . . . . -1.2(3) ?
C17 C18 C19 C20 . . . . -0.4(2) ?
C17 C22 C21 C20 . . . . 0.0(3) ?
C18 C19 C20 C21 . . . . 0.6(3) ?
C19 C20 C21 C22 . . . . -0.4(3) ?
