#------------------------------------------------------------------------------
#$Date: 2019-12-26 22:29:43 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246191 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/19/2311968.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_2311968
loop_
_publ_author_name
'Jandl, Christian'
'Pöthig, Alexander'
_publ_section_title
;
 Dimerization of a mixed-carbene PdII dibromide complex by
 elemental iodine.
;
_journal_coeditor_code           OV3101
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1131
_journal_page_last               1136
_journal_paper_doi               10.1107/S2053229617016412
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Pd2 Br2 (C22 H24 N2)2] (I5)2, C H2 Cl2'
_chemical_formula_moiety         'C44 H48 Br2 N4 Pd2 2+, 2(I5 -), C H2 Cl2'
_chemical_formula_sum            'C45 H50 Br2 Cl2 I10 N4 Pd2'
_chemical_formula_weight         2359.39
_chemical_name_systematic
;Di-μ-bromido-bis{[1-(cyclohepta-2,4,6-trien-2-yl-1-ylidene-κC¹)-3-(2,6-diisopropylphenyl)imidazol-4-in-2-ylidene]palladium(II)}
bis(pentaiodide) dichloromethane monosolvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                113.316(3)
_cell_angle_beta                 103.239(3)
_cell_angle_gamma                100.711(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1277(10)
_cell_length_b                   13.5001(16)
_cell_length_c                   14.6344(17)
_cell_measurement_reflns_used    9279
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.3193
_cell_measurement_theta_min      2.4078
_cell_volume                     1533.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009), enCIFer (Allen et al.,  2004) and
publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and shelXle (Hübschle et al.,
2011)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  'Bruker Photon CMOS'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52411
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    7.045
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS2014; Bruker, 2014)
;
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    2.555
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.113
_refine_diff_density_max         2.730
_refine_diff_density_min         -1.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0233
_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)+(0.0125P)²+5.9696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                6600
_reflns_number_total             7307
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ov3101sup1.cif
_cod_data_source_block           I
_cod_database_code               2311968
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
I I1 0.44928(4) 0.25761(2) -0.06905(2) 0.03950(10) Uani d . 1.000
I I2 0.60969(3) 0.44761(2) 0.12738(2) 0.02060(10) Uani d . 1.000
I I3 0.78107(3) 0.65254(2) 0.34424(2) 0.02580(10) Uani d . 1.000
I I4 1.01616(3) 0.77990(2) 0.28338(2) 0.01720(10) Uani d . 1.000
I I5 1.24828(3) 0.88864(2) 0.22710(2) 0.03010(10) Uani d . 1.000
Pd Pd1 0.11011(3) 0.55326(2) 0.42718(2) 0.00900(10) Uani d . 1.000
Br Br1 -0.10563(4) 0.38340(3) 0.38730(2) 0.01470(10) Uani d . 1.000
N N1 0.3288(3) 0.6709(2) 0.3662(2) 0.0100(7) Uani d . 1.000
N N2 0.3908(3) 0.7745(2) 0.5334(2) 0.0109(7) Uani d . 1.000
C C1 0.1140(4) 0.5052(3) 0.2793(2) 0.0114(8) Uani d . 1.000
C C2 0.0006(4) 0.4089(3) 0.1942(3) 0.0174(9) Uani d . 1.000
C C3 -0.0183(4) 0.3600(3) 0.0868(3) 0.0245(10) Uani d . 1.000
C C4 0.0744(5) 0.3922(3) 0.0347(3) 0.0243(11) Uani d . 1.000
C C5 0.2056(4) 0.4854(3) 0.0771(3) 0.0220(10) Uani d . 1.000
C C6 0.2776(4) 0.5693(3) 0.1810(3) 0.0179(10) Uani d . 1.000
C C7 0.2362(4) 0.5775(3) 0.2690(2) 0.0117(8) Uani d . 1.000
C C8 0.2889(4) 0.6775(2) 0.4529(2) 0.0104(8) Uani d . 1.000
C C9 0.4543(4) 0.7658(3) 0.3941(3) 0.0153(9) Uani d . 1.000
C C10 0.4934(4) 0.8298(3) 0.4986(3) 0.0157(9) Uani d . 1.000
C C11 0.4024(4) 0.8159(2) 0.6438(2) 0.0116(8) Uani d . 1.000
C C12 0.5089(4) 0.7873(3) 0.7060(3) 0.0150(9) Uani d . 1.000
C C13 0.5148(4) 0.8252(3) 0.8111(3) 0.0193(10) Uani d . 1.000
C C14 0.4203(4) 0.8890(3) 0.8500(3) 0.0206(9) Uani d . 1.000
C C15 0.3177(4) 0.9171(3) 0.7849(3) 0.0182(9) Uani d . 1.000
C C16 0.3048(4) 0.8798(3) 0.6789(3) 0.0134(8) Uani d . 1.000
C C17 0.6100(4) 0.7153(3) 0.6635(3) 0.0210(11) Uani d . 1.000
C C18 0.7813(5) 0.7642(4) 0.7382(4) 0.0347(14) Uani d . 1.000
C C19 0.5403(5) 0.5932(3) 0.6415(3) 0.0266(11) Uani d . 1.000
C C20 0.1888(4) 0.9061(3) 0.6058(3) 0.0162(9) Uani d . 1.000
C C21 0.2672(5) 1.0178(3) 0.6075(3) 0.0237(11) Uani d . 1.000
C C22 0.0363(4) 0.9086(3) 0.6307(3) 0.0261(11) Uani d . 1.000
H H2 -0.07670 0.37000 0.21240 0.0210 Uiso c RU 1.000
H H3 -0.10840 0.29490 0.04310 0.0290 Uiso c RU 1.000
H H4 0.04380 0.34430 -0.03900 0.0290 Uiso c RU 1.000
H H5 0.25410 0.49360 0.02850 0.0260 Uiso c RU 1.000
H H6 0.36620 0.62860 0.19360 0.0220 Uiso c RU 1.000
H H9 0.50250 0.78200 0.34840 0.0180 Uiso c RU 1.000
H H10 0.57570 0.89980 0.54120 0.0190 Uiso c RU 1.000
H H13 0.58470 0.80700 0.85640 0.0230 Uiso c RU 1.000
H H14 0.42560 0.91370 0.92150 0.0250 Uiso c RU 1.000
H H15 0.25550 0.96240 0.81310 0.0220 Uiso c RU 1.000
H H17 0.61060 0.71460 0.59500 0.0250 Uiso c RU 1.000
H H18A 0.84560 0.72100 0.70430 0.0520 Uiso c RU 1.000
H H18B 0.78520 0.75910 0.80360 0.0520 Uiso c RU 1.000
H H18C 0.82310 0.84380 0.75450 0.0520 Uiso c RU 1.000
H H19A 0.42990 0.56340 0.59480 0.0400 Uiso c RU 1.000
H H19B 0.54470 0.59090 0.70820 0.0400 Uiso c RU 1.000
H H19C 0.60130 0.54680 0.60750 0.0400 Uiso c RU 1.000
H H20 0.16020 0.84430 0.53240 0.0190 Uiso c RU 1.000
H H21A 0.36280 1.01340 0.58840 0.0350 Uiso c RU 1.000
H H21B 0.29580 1.08030 0.67850 0.0350 Uiso c RU 1.000
H H21C 0.19320 1.03100 0.55680 0.0350 Uiso c RU 1.000
H H22A -0.03910 0.91600 0.57600 0.0390 Uiso c RU 1.000
H H22B 0.05900 0.97330 0.69950 0.0390 Uiso c RU 1.000
H H22C -0.00940 0.83810 0.63270 0.0390 Uiso c RU 1.000
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'
Br Br -0.2901 2.4595 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 ' 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'
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
I1 I2 I3 . . 178.729(12) yes
I2 I3 I4 . . 97.863(13) yes
I3 I4 I5 . . 176.004(11) yes
Br1 Pd1 C1 . . 97.19(11) yes
Br1 Pd1 C8 . . 175.06(10) yes
Br1 Pd1 Br1 . 2_566 83.488(13) yes
Br1 Pd1 C8 2_566 . 99.34(8) yes
Br1 Pd1 C1 2_566 . 179.08(12) yes
C1 Pd1 C8 . . 80.03(14) yes
Pd1 Br1 Pd1 . 2_566 96.513(13) yes
C7 N1 C9 . . 132.4(3) no
C7 N1 C8 . . 116.9(3) yes
C8 N1 C9 . . 110.6(3) no
C8 N2 C10 . . 110.8(3) no
C8 N2 C11 . . 125.8(3) no
C10 N2 C11 . . 123.3(3) no
C2 C1 C7 . . 123.6(3) yes
Pd1 C1 C2 . . 121.2(3) yes
Pd1 C1 C7 . . 115.2(2) yes
C1 C2 C3 . . 130.8(4) no
C2 C3 C4 . . 129.6(4) no
C3 C4 C5 . . 127.5(4) no
C4 C5 C6 . . 129.2(4) no
C5 C6 C7 . . 128.2(4) no
C1 C7 C6 . . 131.0(3) no
N1 C7 C6 . . 117.2(3) no
N1 C7 C1 . . 111.8(3) yes
Pd1 C8 N1 . . 116.1(2) yes
Pd1 C8 N2 . . 139.0(2) yes
N1 C8 N2 . . 105.0(3) yes
N1 C9 C10 . . 106.2(3) no
N2 C10 C9 . . 107.5(3) no
N2 C11 C16 . . 117.7(3) no
N2 C11 C12 . . 117.3(3) no
C12 C11 C16 . . 125.0(3) no
C11 C12 C13 . . 116.3(3) no
C11 C12 C17 . . 123.0(3) no
C13 C12 C17 . . 120.6(4) no
C12 C13 C14 . . 121.0(4) no
C13 C14 C15 . . 120.4(4) no
C14 C15 C16 . . 121.0(4) no
C15 C16 C20 . . 121.6(4) no
C11 C16 C20 . . 122.1(3) no
C11 C16 C15 . . 116.3(3) no
C12 C17 C18 . . 111.9(3) no
C12 C17 C19 . . 111.1(3) no
C18 C17 C19 . . 110.2(4) no
C21 C20 C22 . . 110.6(4) no
C16 C20 C21 . . 110.5(3) no
C16 C20 C22 . . 113.0(3) no
C1 C2 H2 . . 115.00 no
C3 C2 H2 . . 115.00 no
C2 C3 H3 . . 115.00 no
C4 C3 H3 . . 115.00 no
C5 C4 H4 . . 116.00 no
C3 C4 H4 . . 116.00 no
C4 C5 H5 . . 115.00 no
C6 C5 H5 . . 115.00 no
C5 C6 H6 . . 116.00 no
C7 C6 H6 . . 116.00 no
N1 C9 H9 . . 127.00 no
C10 C9 H9 . . 127.00 no
N2 C10 H10 . . 126.00 no
C9 C10 H10 . . 126.00 no
C14 C13 H13 . . 120.00 no
C12 C13 H13 . . 119.00 no
C13 C14 H14 . . 120.00 no
C15 C14 H14 . . 120.00 no
C14 C15 H15 . . 119.00 no
C16 C15 H15 . . 120.00 no
C18 C17 H17 . . 108.00 no
C19 C17 H17 . . 108.00 no
C12 C17 H17 . . 108.00 no
C17 C18 H18B . . 110.00 no
H18A C18 H18C . . 109.00 no
C17 C18 H18C . . 109.00 no
H18A C18 H18B . . 109.00 no
C17 C18 H18A . . 109.00 no
H18B C18 H18C . . 110.00 no
C17 C19 H19C . . 110.00 no
H19A C19 H19C . . 110.00 no
H19B C19 H19C . . 109.00 no
H19A C19 H19B . . 109.00 no
C17 C19 H19A . . 109.00 no
C17 C19 H19B . . 109.00 no
C22 C20 H20 . . 107.00 no
C16 C20 H20 . . 107.00 no
C21 C20 H20 . . 108.00 no
C20 C21 H21B . . 109.00 no
H21A C21 H21C . . 110.00 no
C20 C21 H21C . . 109.00 no
H21A C21 H21B . . 109.00 no
C20 C21 H21A . . 109.00 no
H21B C21 H21C . . 109.00 no
C20 C22 H22C . . 109.00 no
H22A C22 H22C . . 109.00 no
H22B C22 H22C . . 109.00 no
H22A C22 H22B . . 109.00 no
C20 C22 H22A . . 110.00 no
C20 C22 H22B . . 109.00 no
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
I1 I2 . 2.7975(5) yes
I2 I3 . 3.0561(5) yes
I3 I4 . 3.0117(5) yes
I4 I5 . 2.8147(5) yes
Pd1 Br1 . 2.4925(6) yes
Pd1 C1 . 2.010(3) yes
Pd1 C8 . 1.954(3) yes
Pd1 Br1 2_566 2.5160(5) yes
N1 C8 . 1.373(4) yes
N1 C9 . 1.395(5) no
N1 C7 . 1.400(4) yes
N2 C8 . 1.339(4) yes
N2 C10 . 1.398(5) no
N2 C11 . 1.456(4) no
C1 C7 . 1.417(6) yes
C1 C2 . 1.393(5) yes
C2 C3 . 1.396(5) no
C3 C4 . 1.381(6) no
C4 C5 . 1.373(6) no
C5 C6 . 1.389(5) no
C6 C7 . 1.393(5) no
C9 C10 . 1.342(5) no
C11 C12 . 1.391(5) no
C11 C16 . 1.395(5) no
C12 C17 . 1.517(6) no
C12 C13 . 1.400(5) no
C13 C14 . 1.387(6) no
C14 C15 . 1.392(6) no
C15 C16 . 1.396(5) no
C16 C20 . 1.521(6) no
C17 C18 . 1.529(6) no
C17 C19 . 1.524(6) no
C20 C22 . 1.520(5) no
C20 C21 . 1.532(6) no
C2 H2 . 0.9500 no
C3 H3 . 0.9500 no
C4 H4 . 0.9500 no
C5 H5 . 0.9500 no
C6 H6 . 0.9500 no
C9 H9 . 0.9500 no
C10 H10 . 0.9500 no
C13 H13 . 0.9500 no
C14 H14 . 0.9500 no
C15 H15 . 0.9500 no
C17 H17 . 1.0000 no
C18 H18C . 0.9800 no
C18 H18A . 0.9800 no
C18 H18B . 0.9800 no
C19 H19B . 0.9800 no
C19 H19C . 0.9800 no
C19 H19A . 0.9800 no
C20 H20 . 1.0000 no
C21 H21A . 0.9800 no
C21 H21B . 0.9800 no
C21 H21C . 0.9800 no
C22 H22B . 0.9800 no
C22 H22C . 0.9800 no
C22 H22A . 0.9800 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
C2 H2 Br1 . 0.9500 2.5700 3.308(4) 135.00 yes
C17 H17 N2 . 1.0000 2.4200 2.885(5) 108.00 no
C20 H20 N2 . 1.0000 2.4600 2.881(5) 105.00 no
C4 H4 I4 2_665 0.9500 3.1491 4.088(4) 170.10 yes
C5 H5 I2 2_665 0.9500 3.1217 4.062(5) 170.80 yes
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_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 Pd1 Br1 Pd1 . . 2_566 -179.38(11) no
Br1 Pd1 Br1 Pd1 2_566 . 2_566 0.00(4) no
Br1 Pd1 C1 C2 . . . 7.2(3) no
Br1 Pd1 C1 C7 . . . -174.4(3) no
C8 Pd1 C1 C2 . . . -177.0(4) no
C8 Pd1 C1 C7 . . . 1.5(3) no
C1 Pd1 C8 N1 . . . -1.3(3) no
C1 Pd1 C8 N2 . . . 177.5(4) no
Br1 Pd1 C8 N1 2_566 . . 179.4(2) no
Br1 Pd1 C8 N2 2_566 . . -1.8(4) no
Br1 Pd1 Br1 Pd1 . 2_566 2_566 0.00(4) no
C8 Pd1 Br1 Pd1 . 2_566 2_566 -175.91(10) no
C8 N1 C7 C1 . . . 0.2(5) yes
C8 N1 C7 C6 . . . -179.0(3) no
C9 N1 C7 C1 . . . -176.1(4) no
C9 N1 C7 C6 . . . 4.7(6) yes
C7 N1 C8 Pd1 . . . 1.0(4) yes
C7 N1 C8 N2 . . . -178.2(3) no
C9 N1 C8 Pd1 . . . 178.1(2) no
C9 N1 C8 N2 . . . -1.1(4) no
C7 N1 C9 C10 . . . 177.6(4) no
C8 N1 C9 C10 . . . 1.1(4) no
C10 N2 C8 Pd1 . . . -178.3(3) no
C10 N2 C8 N1 . . . 0.6(4) no
C11 N2 C8 Pd1 . . . 5.1(6) no
C11 N2 C8 N1 . . . -176.1(3) no
C8 N2 C10 C9 . . . 0.1(4) no
C11 N2 C10 C9 . . . 176.8(3) no
C8 N2 C11 C12 . . . 92.3(4) no
C8 N2 C11 C16 . . . -86.9(4) no
C10 N2 C11 C12 . . . -84.0(4) no
C10 N2 C11 C16 . . . 96.9(4) no
Pd1 C1 C2 C3 . . . -179.4(4) no
C7 C1 C2 C3 . . . 2.4(7) no
Pd1 C1 C7 N1 . . . -1.3(4) yes
Pd1 C1 C7 C6 . . . 177.8(4) no
C2 C1 C7 N1 . . . 177.1(4) no
C2 C1 C7 C6 . . . -3.9(7) no
C1 C2 C3 C4 . . . 2.2(8) no
C2 C3 C4 C5 . . . -3.6(8) no
C3 C4 C5 C6 . . . 0.2(8) no
C4 C5 C6 C7 . . . 2.1(8) no
C5 C6 C7 N1 . . . 179.7(4) no
C5 C6 C7 C1 . . . 0.7(8) no
N1 C9 C10 N2 . . . -0.7(4) no
N2 C11 C12 C13 . . . -178.2(3) no
N2 C11 C12 C17 . . . -0.5(5) no
C16 C11 C12 C13 . . . 0.9(6) no
C16 C11 C12 C17 . . . 178.6(4) no
N2 C11 C16 C15 . . . 179.3(3) no
N2 C11 C16 C20 . . . 0.2(5) no
C12 C11 C16 C15 . . . 0.2(6) no
C12 C11 C16 C20 . . . -178.9(4) no
C11 C12 C13 C14 . . . -0.9(6) no
C17 C12 C13 C14 . . . -178.6(4) no
C11 C12 C17 C18 . . . 135.5(4) no
C11 C12 C17 C19 . . . -100.8(4) no
C13 C12 C17 C18 . . . -46.9(6) no
C13 C12 C17 C19 . . . 76.8(5) no
C12 C13 C14 C15 . . . -0.3(6) no
C13 C14 C15 C16 . . . 1.5(6) no
C14 C15 C16 C11 . . . -1.4(6) no
C14 C15 C16 C20 . . . 177.7(4) no
C11 C16 C20 C21 . . . -90.6(5) no
C11 C16 C20 C22 . . . 144.8(4) no
C15 C16 C20 C21 . . . 90.3(5) no
C15 C16 C20 C22 . . . -34.3(6) no
