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#$Date: 2021-09-15 12:06:18 +0300 (Wed, 15 Sep 2021) $
#$Revision: 269153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564656.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_1564656
loop_
_publ_author_name
'Abo-Amer, Anwar'
'Boyle, Paul D.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Push-pull ligands and the oxidation of monomethylplatinum(II) complexes
 with oxygen or hydrogen peroxide
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119580
_journal_paper_doi               10.1016/j.ica.2020.119580
_journal_volume                  507
_journal_year                    2020
_chemical_formula_sum            'C20 H27 Cl2 N3 O5 Pt'
_chemical_formula_weight         655.43
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                96.462(10)
_cell_angle_beta                 99.179(10)
_cell_angle_gamma                103.836(12)
_cell_formula_units_Z            2
_cell_length_a                   10.600(3)
_cell_length_b                   10.954(2)
_cell_length_c                   11.714(3)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    110
_cell_measurement_theta_max      33.81
_cell_measurement_theta_min      2.40
_cell_volume                     1287.6(6)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            120466
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.262
_diffrn_reflns_theta_min         2.940
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.689
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.804
_refine_diff_density_min         -2.821
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         18088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0366
_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)+(0.0441P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14828
_reflns_number_total             18088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-507-119580.cif
_cod_data_source_block           5
_cod_original_cell_volume        1287.5(5)
_cod_database_code               1564656
_shelx_shelxl_version_number     2016/6
_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   0.092
_shelx_estimated_absorpt_t_max   0.600
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Pt1 Pt 0.71170(2) 0.71644(2) 0.87442(2) 0.01462(2) Uani 1 1 d . . . . .
O1 O 0.54314(16) 0.61158(15) 0.76632(15) 0.0199(3) Uani 1 1 d . . . . .
O2 O 0.87370(17) 0.82390(15) 0.98544(15) 0.0205(3) Uani 1 1 d . . . . .
H2H H 0.882687 0.807097 1.054018 0.031 Uiso 1 1 d R U . . .
N1 N 0.77868(19) 0.56062(17) 0.90023(16) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.67986(19) 0.87676(18) 0.81981(18) 0.0202(3) Uani 1 1 d . . . . .
N3 N 0.81931(18) 0.72031(17) 0.73527(15) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.6087(3) 0.7213(3) 1.0073(2) 0.0264(5) Uani 1 1 d . . . . .
H1A H 0.637752 0.670283 1.064790 0.040 Uiso 1 1 calc R U . . .
H1B H 0.513835 0.686372 0.975660 0.040 Uiso 1 1 calc R U . . .
H1C H 0.625127 0.809495 1.045357 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7350(3) 0.4713(2) 0.9659(2) 0.0238(4) Uani 1 1 d . . . . .
H2 H 0.670706 0.481755 1.011413 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7836(3) 0.3644(2) 0.9671(2) 0.0300(5) Uani 1 1 d . . . . .
H3 H 0.751573 0.301403 1.012439 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8778(3) 0.3497(2) 0.9029(2) 0.0284(5) Uani 1 1 d . . . . .
H4 H 0.911780 0.276976 0.903971 0.034 Uiso 1 1 calc R U . . .
C5 C 0.9229(3) 0.4419(2) 0.8365(2) 0.0247(4) Uani 1 1 d . . . . .
H5 H 0.987958 0.432920 0.791334 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8723(2) 0.54760(19) 0.83663(18) 0.0184(3) Uani 1 1 d . . . . .
C7 C 0.9227(2) 0.6534(2) 0.76931(19) 0.0183(3) Uani 1 1 d . . . . .
H7A H 1.002034 0.714980 0.818413 0.022 Uiso 1 1 calc R U . . .
H7B H 0.948786 0.617247 0.698128 0.022 Uiso 1 1 calc R U . . .
C8 C 0.8716(2) 0.8588(2) 0.7325(2) 0.0198(4) Uani 1 1 d . . . . .
H8A H 0.896366 0.871256 0.655791 0.024 Uiso 1 1 calc R U . . .
H8B H 0.951609 0.894845 0.794401 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7658(2) 0.9259(2) 0.7521(2) 0.0212(4) Uani 1 1 d . . . . .
C10 C 0.7594(3) 1.0367(2) 0.7069(2) 0.0269(5) Uani 1 1 d . . . . .
H10 H 0.819298 1.070321 0.658898 0.032 Uiso 1 1 calc R U . . .
C11 C 0.6642(3) 1.0975(2) 0.7329(3) 0.0329(6) Uani 1 1 d . . . . .
H11 H 0.659874 1.174669 0.704643 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5756(3) 1.0448(3) 0.8004(3) 0.0326(6) Uani 1 1 d . . . . .
H12 H 0.509106 1.084662 0.817699 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5851(3) 0.9335(2) 0.8422(2) 0.0255(4) Uani 1 1 d . . . . .
H13 H 0.523602 0.896519 0.887495 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7317(2) 0.6583(2) 0.61925(18) 0.0187(3) Uani 1 1 d . . . . .
H14A H 0.672599 0.712364 0.595354 0.022 Uiso 1 1 calc R U . . .
H14B H 0.787620 0.653383 0.559702 0.022 Uiso 1 1 calc R U . . .
C15 C 0.6487(2) 0.5272(2) 0.62108(18) 0.0177(3) Uani 1 1 d . . . . .
C16 C 0.5542(2) 0.51122(19) 0.69270(18) 0.0171(3) Uani 1 1 d . . . . .
C17 C 0.4665(2) 0.3918(2) 0.6869(2) 0.0203(4) Uani 1 1 d . . . . .
H17 H 0.401611 0.381371 0.734858 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4748(2) 0.2882(2) 0.6102(2) 0.0223(4) Uani 1 1 d . . . . .
H18 H 0.415465 0.206853 0.605210 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5709(2) 0.3053(2) 0.54127(19) 0.0220(4) Uani 1 1 d . . . . .
Cl1 Cl 0.58183(8) 0.17522(6) 0.44663(6) 0.03360(14) Uani 1 1 d . . . . .
C20 C 0.6575(2) 0.4225(2) 0.54633(19) 0.0212(4) Uani 1 1 d . . . . .
H20 H 0.723160 0.431866 0.499058 0.025 Uiso 1 1 calc R U . . .
O1W O 0.2795(2) 0.6209(3) 0.7668(2) 0.0470(6) Uani 1 1 d . . . . .
H1WA H 0.357199 0.613442 0.772341 0.071 Uiso 1 1 d R U . . .
H1WB H 0.280689 0.697413 0.786229 0.071 Uiso 1 1 d R U . . .
O2W O 1.12941(19) 0.92223(17) 0.98098(17) 0.0275(4) Uani 1 1 d . . . . .
H2WA H 1.122952 0.996929 0.996951 0.041 Uiso 1 1 d R U . . .
H2WB H 1.048132 0.887889 0.973812 0.041 Uiso 1 1 d R U . . .
O3W O 1.2840(3) 0.8702(3) 0.8298(3) 0.0707(10) Uani 1 1 d . . . . .
H3WA H 1.245162 0.881487 0.765090 0.106 Uiso 1 1 d R U . . .
H3WB H 1.238853 0.908837 0.865580 0.106 Uiso 1 1 d R U . . .
Cl2 Cl 1.10819(18) 1.21345(17) 0.76225(15) 0.0923(5) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Pt1 N2 88.55(7) . .
O2 Pt1 O1 177.47(6) . .
N2 Pt1 O1 90.41(8) . .
O2 Pt1 N1 88.82(7) . .
N2 Pt1 N1 164.73(8) . .
O1 Pt1 N1 92.78(7) . .
O2 Pt1 C1 88.82(9) . .
N2 Pt1 C1 95.62(10) . .
O1 Pt1 C1 88.99(9) . .
N1 Pt1 C1 99.37(10) . .
O2 Pt1 N3 90.40(7) . .
N2 Pt1 N3 81.84(8) . .
O1 Pt1 N3 91.73(7) . .
N1 Pt1 N3 83.13(7) . .
C1 Pt1 N3 177.36(8) . .
C16 O1 Pt1 116.33(13) . .
Pt1 O2 H2H 115.4 . .
C2 N1 C6 120.19(19) . .
C2 N1 Pt1 127.32(17) . .
C6 N1 Pt1 112.38(14) . .
C13 N2 C9 120.3(2) . .
C13 N2 Pt1 127.12(18) . .
C9 N2 Pt1 112.58(14) . .
C7 N3 C8 114.48(17) . .
C7 N3 C14 111.87(16) . .
C8 N3 C14 108.98(16) . .
C7 N3 Pt1 105.27(13) . .
C8 N3 Pt1 103.80(13) . .
C14 N3 Pt1 112.16(13) . .
Pt1 C1 H1A 109.5 . .
Pt1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Pt1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 120.4(2) . .
N1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 120.1(2) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 119.3(2) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C5 C6 119.4(2) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
N1 C6 C5 120.6(2) . .
N1 C6 C7 118.14(18) . .
C5 C6 C7 121.2(2) . .
N3 C7 C6 110.85(17) . .
N3 C7 H7A 109.5 . .
C6 C7 H7A 109.5 . .
N3 C7 H7B 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
N3 C8 C9 108.94(18) . .
N3 C8 H8A 109.9 . .
C9 C8 H8A 109.9 . .
N3 C8 H8B 109.9 . .
C9 C8 H8B 109.9 . .
H8A C8 H8B 108.3 . .
N2 C9 C10 120.8(2) . .
N2 C9 C8 117.50(19) . .
C10 C9 C8 121.7(2) . .
C9 C10 C11 119.0(3) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.5 . .
C12 C11 C10 119.5(2) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C13 C12 C11 119.3(3) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
N2 C13 C12 121.1(3) . .
N2 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C15 C14 N3 113.45(17) . .
C15 C14 H14A 108.9 . .
N3 C14 H14A 108.9 . .
C15 C14 H14B 108.9 . .
N3 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
C20 C15 C16 119.5(2) . .
C20 C15 C14 121.0(2) . .
C16 C15 C14 119.37(18) . .
O1 C16 C15 120.80(19) . .
O1 C16 C17 118.9(2) . .
C15 C16 C17 120.28(19) . .
C18 C17 C16 119.7(2) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C19 C18 C17 119.3(2) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C20 C19 C18 121.5(2) . .
C20 C19 Cl1 119.43(19) . .
C18 C19 Cl1 119.11(18) . .
C19 C20 C15 119.8(2) . .
C19 C20 H20 120.1 . .
C15 C20 H20 120.1 . .
H1WA O1W H1WB 110.1 . .
H2WA O2W H2WB 95.0 . .
H3WA O3W H3WB 91.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O2 2.0004(17) .
Pt1 N2 2.0186(19) .
Pt1 O1 2.0210(17) .
Pt1 N1 2.0337(18) .
Pt1 C1 2.042(2) .
Pt1 N3 2.1320(18) .
O1 C16 1.359(3) .
O2 H2H 0.8400 .
N1 C2 1.352(3) .
N1 C6 1.356(3) .
N2 C13 1.346(3) .
N2 C9 1.357(3) .
N3 C7 1.486(3) .
N3 C8 1.492(3) .
N3 C14 1.503(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.388(4) .
C2 H2 0.9500 .
C3 C4 1.369(4) .
C3 H3 0.9500 .
C4 C5 1.385(4) .
C4 H4 0.9500 .
C5 C6 1.388(3) .
C5 H5 0.9500 .
C6 C7 1.515(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.513(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.389(3) .
C10 C11 1.389(4) .
C10 H10 0.9500 .
C11 C12 1.386(5) .
C11 H11 0.9500 .
C12 C13 1.383(4) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.498(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.394(3) .
C15 C16 1.398(3) .
C16 C17 1.399(3) .
C17 C18 1.395(3) .
C17 H17 0.9500 .
C18 C19 1.388(4) .
C18 H18 0.9500 .
C19 C20 1.377(3) .
C19 Cl1 1.743(2) .
C20 H20 0.9500 .
O1W H1WA 0.8400 .
O1W H1WB 0.8400 .
O2W H2WA 0.8400 .
O2W H2WB 0.8400 .
O3W H3WA 0.8401 .
O3W H3WB 0.8400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2H Cl2 0.84 2.18 3.011(2) 171.3 2_777
C5 H5 Cl2 0.95 2.99 3.645(3) 127.3 1_545
C8 H8B O2W 0.99 2.59 3.539(3) 161.5 .
C13 H13 O3W 0.95 2.46 3.075(4) 122.4 1_455
O1W H1WA O1 0.84 1.99 2.822(3) 171.4 .
O1W H1WB O3W 0.84 1.89 2.734(4) 179.7 1_455
O2W H2WA O2 0.84 1.94 2.773(2) 170.4 2_777
O2W H2WB O2 0.84 1.85 2.678(3) 170.0 .
O3W H3WB O2W 0.84 1.93 2.701(3) 151.7 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 N1 C2 C3 -1.2(3) . . . .
Pt1 N1 C2 C3 174.65(18) . . . .
N1 C2 C3 C4 1.0(4) . . . .
C2 C3 C4 C5 -0.5(4) . . . .
C3 C4 C5 C6 0.2(4) . . . .
C2 N1 C6 C5 1.0(3) . . . .
Pt1 N1 C6 C5 -175.45(17) . . . .
C2 N1 C6 C7 -177.05(19) . . . .
Pt1 N1 C6 C7 6.5(2) . . . .
C4 C5 C6 N1 -0.5(3) . . . .
C4 C5 C6 C7 177.5(2) . . . .
C8 N3 C7 C6 146.96(18) . . . .
C14 N3 C7 C6 -88.4(2) . . . .
Pt1 N3 C7 C6 33.63(19) . . . .
N1 C6 C7 N3 -28.7(3) . . . .
C5 C6 C7 N3 153.3(2) . . . .
C7 N3 C8 C9 -154.46(18) . . . .
C14 N3 C8 C9 79.4(2) . . . .
Pt1 N3 C8 C9 -40.26(19) . . . .
C13 N2 C9 C10 1.4(3) . . . .
Pt1 N2 C9 C10 -179.67(18) . . . .
C13 N2 C9 C8 178.8(2) . . . .
Pt1 N2 C9 C8 -2.3(2) . . . .
N3 C8 C9 N2 30.6(3) . . . .
N3 C8 C9 C10 -152.0(2) . . . .
N2 C9 C10 C11 0.6(4) . . . .
C8 C9 C10 C11 -176.7(2) . . . .
C9 C10 C11 C12 -1.8(4) . . . .
C10 C11 C12 C13 1.1(4) . . . .
C9 N2 C13 C12 -2.2(4) . . . .
Pt1 N2 C13 C12 179.08(18) . . . .
C11 C12 C13 N2 0.9(4) . . . .
C7 N3 C14 C15 66.1(2) . . . .
C8 N3 C14 C15 -166.27(18) . . . .
Pt1 N3 C14 C15 -51.9(2) . . . .
N3 C14 C15 C20 -121.5(2) . . . .
N3 C14 C15 C16 63.2(3) . . . .
Pt1 O1 C16 C15 -51.9(2) . . . .
Pt1 O1 C16 C17 130.03(17) . . . .
C20 C15 C16 O1 -179.9(2) . . . .
C14 C15 C16 O1 -4.6(3) . . . .
C20 C15 C16 C17 -1.9(3) . . . .
C14 C15 C16 C17 173.43(19) . . . .
O1 C16 C17 C18 178.8(2) . . . .
C15 C16 C17 C18 0.8(3) . . . .
C16 C17 C18 C19 0.4(3) . . . .
C17 C18 C19 C20 -0.4(3) . . . .
C17 C18 C19 Cl1 179.41(17) . . . .
C18 C19 C20 C15 -0.7(3) . . . .
Cl1 C19 C20 C15 179.45(17) . . . .
C16 C15 C20 C19 1.9(3) . . . .
C14 C15 C20 C19 -173.4(2) . . . .
