#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:48:47 +0100 (vie 25 de mar de 2016) $
#$Revision: 179816 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/12/7011250.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_7011250
loop_
_publ_author_name
'Martin Bröring'
'Carsten D. Brandt'
_publ_section_title
;
 One compound, two structures: synthesis, structures and reactivity of
 a novel (tripyrrinato)palladium(II) trifluoracetate complex TrpyPdOAcf
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1391
_journal_page_last               1395
_journal_paper_doi               10.1039/b109510m
_journal_year                    2002
_chemical_formula_sum            'C28 H38 Br N3 Pd'
_chemical_formula_weight         602.92
_chemical_name_systematic
; 
? 
;
_chemical_temperature_decomposition 420.15
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.392(3)
_cell_length_b                   17.056(3)
_cell_length_c                   21.450(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.28
_cell_volume                     5361.6(19)
_computing_cell_refinement       'IPDS (STOE)'
_computing_data_collection       'IPDS (STOE)'
_computing_data_reduction        'IPDS (STOE)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'IPDS (STOE)'
_diffrn_measurement_method       'IPDS (STOE)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21727
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.061
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4732
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                3748
_reflns_number_total             4732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109510m.txt
_cod_data_source_block           cb1cbmon
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '147_C (dec.)'. The value '147_C (dec.)' was changed to '420.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        5361.8(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7011250
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.33463(2) 0.127928(19) 0.547242(14) 0.02745(12) Uani 1 1 d . . .
Br Br 0.35632(3) 0.05635(3) 0.65085(2) 0.04434(16) Uani 1 1 d . . .
N1 N 0.4710(2) 0.1284(2) 0.56031(16) 0.0280(7) Uani 1 1 d . . .
N2 N 0.3086(2) 0.1232(2) 0.44870(16) 0.0315(8) Uani 1 1 d . . .
N3 N 0.2007(2) 0.1496(2) 0.53671(18) 0.0355(8) Uani 1 1 d . . .
C1 C 0.5391(3) 0.1454(3) 0.6144(2) 0.0320(9) Uani 1 1 d . . .
C2 C 0.6263(3) 0.1278(3) 0.6056(2) 0.0343(10) Uani 1 1 d . . .
C3 C 0.6093(3) 0.1020(3) 0.5427(2) 0.0327(9) Uani 1 1 d . . .
C4 C 0.5113(3) 0.1041(2) 0.5130(2) 0.0273(9) Uani 1 1 d . . .
C5 C 0.4650(3) 0.0908(2) 0.4492(2) 0.0275(8) Uani 1 1 d . . .
H5 H 0.5003 0.0739 0.4224 0.033 Uiso 1 1 calc R . .
C6 C 0.3701(3) 0.0992(3) 0.41785(19) 0.0310(9) Uani 1 1 d . . .
C7 C 0.3242(3) 0.0779(3) 0.3519(2) 0.0411(11) Uani 1 1 d . . .
C8 C 0.2323(4) 0.0874(5) 0.3436(3) 0.0698(17) Uani 1 1 d U . .
C9 C 0.2244(3) 0.1144(4) 0.4044(2) 0.0488(13) Uani 1 1 d . . .
C10 C 0.1419(3) 0.1245(4) 0.4198(2) 0.0552(15) Uani 1 1 d . . .
H10 H 0.0877 0.1201 0.3839 0.066 Uiso 1 1 calc R . .
C11 C 0.1294(3) 0.1395(3) 0.4778(2) 0.0414(11) Uani 1 1 d . . .
C12 C 0.0437(3) 0.1563(3) 0.4913(3) 0.0452(12) Uani 1 1 d . . .
C13 C 0.0649(3) 0.1774(3) 0.5543(2) 0.0407(11) Uani 1 1 d . . .
C14 C 0.1636(3) 0.1750(3) 0.5809(2) 0.0375(10) Uani 1 1 d . . .
C15 C 0.5280(3) 0.1790(3) 0.6750(2) 0.0427(11) Uani 1 1 d . . .
H15A H 0.4636 0.1921 0.6678 0.064 Uiso 1 1 calc R . .
H15B H 0.5651 0.2265 0.6869 0.064 Uiso 1 1 calc R . .
H15C H 0.5477 0.1406 0.7106 0.064 Uiso 1 1 calc R . .
C16 C 0.7172(3) 0.1373(3) 0.6577(3) 0.0458(12) Uani 1 1 d . . .
H16A H 0.7087 0.1290 0.7012 0.055 Uiso 1 1 calc R . .
H16B H 0.7594 0.0963 0.6516 0.055 Uiso 1 1 calc R . .
C17 C 0.7603(4) 0.2167(4) 0.6570(3) 0.0664(17) Uani 1 1 d . . .
H17A H 0.7738 0.2236 0.6155 0.100 Uiso 1 1 calc R . .
H17B H 0.8170 0.2202 0.6935 0.100 Uiso 1 1 calc R . .
H17C H 0.7180 0.2577 0.6614 0.100 Uiso 1 1 calc R . .
C18 C 0.6764(3) 0.0767(3) 0.5089(2) 0.0394(11) Uani 1 1 d . . .
H18A H 0.6520 0.0302 0.4816 0.047 Uiso 1 1 calc R . .
H18B H 0.7339 0.0610 0.5423 0.047 Uiso 1 1 calc R . .
C19 C 0.6974(4) 0.1402(3) 0.4658(3) 0.0578(15) Uani 1 1 d . . .
H19A H 0.6410 0.1556 0.4321 0.087 Uiso 1 1 calc R . .
H19B H 0.7412 0.1201 0.4448 0.087 Uiso 1 1 calc R . .
H19C H 0.7236 0.1859 0.4927 0.087 Uiso 1 1 calc R . .
C20 C 0.3682(3) 0.0522(3) 0.3018(2) 0.0484(13) Uani 1 1 d . . .
H20A H 0.4265 0.0255 0.3243 0.058 Uiso 1 1 calc R . .
H20B H 0.3280 0.0136 0.2721 0.058 Uiso 1 1 calc R . .
C21 C 0.3866(5) 0.1186(4) 0.2620(3) 0.0707(18) Uani 1 1 d . . .
H21A H 0.3294 0.1458 0.2400 0.106 Uiso 1 1 calc R . .
H21B H 0.4130 0.0980 0.2290 0.106 Uiso 1 1 calc R . .
H21C H 0.4296 0.1553 0.2907 0.106 Uiso 1 1 calc R . .
C22 C 0.1533(5) 0.0607(6) 0.2828(3) 0.091(2) Uani 1 1 d U . .
H22A H 0.1769 0.0264 0.2544 0.109 Uiso 1 1 calc R . .
H22B H 0.1067 0.0314 0.2966 0.109 Uiso 1 1 calc R . .
C23 C 0.1179(6) 0.1259(5) 0.2513(4) 0.097(2) Uani 1 1 d U . .
H23A H 0.1006 0.1614 0.2815 0.146 Uiso 1 1 calc R . .
H23B H 0.0638 0.1128 0.2147 0.146 Uiso 1 1 calc R . .
H23C H 0.1632 0.1516 0.2346 0.146 Uiso 1 1 calc R . .
C24 C -0.0492(3) 0.1480(4) 0.4414(3) 0.0594(16) Uani 1 1 d . . .
H24A H -0.0464 0.1683 0.3988 0.071 Uiso 1 1 calc R . .
H24B H -0.0931 0.1809 0.4551 0.071 Uiso 1 1 calc R . .
C25 C -0.0848(4) 0.0648(4) 0.4319(3) 0.0740(19) Uani 1 1 d . . .
H25A H -0.0396 0.0307 0.4219 0.111 Uiso 1 1 calc R . .
H25B H -0.1419 0.0631 0.3956 0.111 Uiso 1 1 calc R . .
H25C H -0.0961 0.0466 0.4721 0.111 Uiso 1 1 calc R . .
C26 C 0.0014(4) 0.1997(3) 0.5925(3) 0.0559(14) Uani 1 1 d . . .
H26A H -0.0583 0.2152 0.5615 0.067 Uiso 1 1 calc R . .
H26B H 0.0267 0.2457 0.6203 0.067 Uiso 1 1 calc R . .
C27 C -0.0132(6) 0.1337(5) 0.6354(4) 0.095(3) Uani 1 1 d . . .
H27A H -0.0429 0.0896 0.6078 0.142 Uiso 1 1 calc R . .
H27B H -0.0518 0.1521 0.6612 0.142 Uiso 1 1 calc R . .
H27C H 0.0459 0.1167 0.6649 0.142 Uiso 1 1 calc R . .
C28 C 0.2153(4) 0.2021(4) 0.6480(3) 0.0548(14) Uani 1 1 d . . .
H28A H 0.2154 0.1606 0.6797 0.082 Uiso 1 1 calc R . .
H28B H 0.1862 0.2492 0.6587 0.082 Uiso 1 1 calc R . .
H28C H 0.2782 0.2144 0.6498 0.082 Uiso 1 1 calc R . .
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'
Pd Pd -0.9988 1.0072 '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'
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
_geom_angle_publ_flag
N2 Pd N1 90.58(14) . . ?
N2 Pd N3 91.22(15) . . ?
N1 Pd N3 169.23(15) . . ?
N2 Pd Br 147.98(10) . . ?
N1 Pd Br 91.61(10) . . ?
N3 Pd Br 92.49(11) . . ?
C1 N1 C4 106.8(3) . . ?
C1 N1 Pd 128.6(3) . . ?
C4 N1 Pd 124.4(3) . . ?
C9 N2 C6 106.3(4) . . ?
C9 N2 Pd 125.0(3) . . ?
C6 N2 Pd 124.7(3) . . ?
C14 N3 C11 107.2(4) . . ?
C14 N3 Pd 128.6(3) . . ?
C11 N3 Pd 124.1(3) . . ?
N1 C1 C2 110.8(4) . . ?
N1 C1 C15 125.2(4) . . ?
C2 C1 C15 124.0(4) . . ?
C3 C2 C1 106.9(4) . . ?
C3 C2 C16 128.4(4) . . ?
C1 C2 C16 124.7(4) . . ?
C2 C3 C4 106.7(4) . . ?
C2 C3 C18 128.2(4) . . ?
C4 C3 C18 125.1(4) . . ?
C5 C4 N1 124.5(4) . . ?
C5 C4 C3 126.7(4) . . ?
N1 C4 C3 108.6(3) . . ?
C4 C5 C6 127.7(4) . . ?
N2 C6 C5 124.3(4) . . ?
N2 C6 C7 110.5(4) . . ?
C5 C6 C7 125.0(4) . . ?
C8 C7 C6 106.0(4) . . ?
C8 C7 C20 127.7(4) . . ?
C6 C7 C20 126.3(4) . . ?
C7 C8 C9 106.9(5) . . ?
C7 C8 C22 125.6(6) . . ?
C9 C8 C22 126.8(5) . . ?
N2 C9 C10 123.7(4) . . ?
N2 C9 C8 110.2(4) . . ?
C10 C9 C8 126.0(5) . . ?
C11 C10 C9 129.3(4) . . ?
C10 C11 N3 124.3(4) . . ?
C10 C11 C12 128.0(4) . . ?
N3 C11 C12 107.5(4) . . ?
C13 C12 C11 107.2(4) . . ?
C13 C12 C24 128.8(5) . . ?
C11 C12 C24 124.0(5) . . ?
C12 C13 C14 107.0(4) . . ?
C12 C13 C26 128.3(5) . . ?
C14 C13 C26 124.7(5) . . ?
N3 C14 C13 110.9(4) . . ?
N3 C14 C28 125.2(4) . . ?
C13 C14 C28 123.9(4) . . ?
C17 C16 C2 113.5(4) . . ?
C3 C18 C19 113.3(4) . . ?
C21 C20 C7 113.1(5) . . ?
C23 C22 C8 105.9(8) . . ?
C12 C24 C25 114.2(5) . . ?
C13 C26 C27 112.6(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd N2 2.029(3) . ?
Pd N1 2.032(3) . ?
Pd N3 2.038(4) . ?
Pd Br 2.4673(7) . ?
N1 C1 1.336(5) . ?
N1 C4 1.405(5) . ?
N2 C9 1.362(6) . ?
N2 C6 1.372(5) . ?
N3 C14 1.320(6) . ?
N3 C11 1.408(6) . ?
C1 C2 1.443(6) . ?
C1 C15 1.479(6) . ?
C2 C3 1.365(6) . ?
C2 C16 1.509(6) . ?
C3 C4 1.446(6) . ?
C3 C18 1.497(6) . ?
C4 C5 1.354(6) . ?
C5 C6 1.416(6) . ?
C6 C7 1.422(6) . ?
C7 C8 1.381(7) . ?
C7 C20 1.500(7) . ?
C8 C9 1.424(8) . ?
C8 C22 1.554(9) . ?
C9 C10 1.416(7) . ?
C10 C11 1.339(7) . ?
C11 C12 1.462(6) . ?
C12 C13 1.340(7) . ?
C12 C24 1.509(7) . ?
C13 C14 1.451(6) . ?
C13 C26 1.504(6) . ?
C14 C28 1.489(7) . ?
C16 C17 1.509(8) . ?
C18 C19 1.522(8) . ?
C20 C21 1.497(8) . ?
C22 C23 1.329(11) . ?
C24 C25 1.512(9) . ?
C26 C27 1.513(9) . ?
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
_geom_torsion_publ_flag
N2 Pd N1 C1 166.4(4) . . . . ?
N3 Pd N1 C1 66.8(9) . . . . ?
Br Pd N1 C1 -45.6(4) . . . . ?
N2 Pd N1 C4 -18.9(3) . . . . ?
N3 Pd N1 C4 -118.5(7) . . . . ?
Br Pd N1 C4 129.2(3) . . . . ?
N1 Pd N2 C9 174.1(4) . . . . ?
N3 Pd N2 C9 -16.5(4) . . . . ?
Br Pd N2 C9 80.1(4) . . . . ?
N1 Pd N2 C6 19.8(4) . . . . ?
N3 Pd N2 C6 -170.8(4) . . . . ?
Br Pd N2 C6 -74.1(4) . . . . ?
N2 Pd N3 C14 -165.8(4) . . . . ?
N1 Pd N3 C14 -66.3(9) . . . . ?
Br Pd N3 C14 46.0(4) . . . . ?
N2 Pd N3 C11 13.9(4) . . . . ?
N1 Pd N3 C11 113.4(7) . . . . ?
Br Pd N3 C11 -134.3(4) . . . . ?
C4 N1 C1 C2 -3.7(5) . . . . ?
Pd N1 C1 C2 171.8(3) . . . . ?
C4 N1 C1 C15 175.2(4) . . . . ?
Pd N1 C1 C15 -9.4(6) . . . . ?
N1 C1 C2 C3 2.2(5) . . . . ?
C15 C1 C2 C3 -176.7(4) . . . . ?
N1 C1 C2 C16 -177.7(4) . . . . ?
C15 C1 C2 C16 3.4(7) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C16 C2 C3 C4 -179.8(4) . . . . ?
C1 C2 C3 C18 179.7(4) . . . . ?
C16 C2 C3 C18 -0.4(8) . . . . ?
C1 N1 C4 C5 -171.7(4) . . . . ?
Pd N1 C4 C5 12.6(6) . . . . ?
C1 N1 C4 C3 3.8(5) . . . . ?
Pd N1 C4 C3 -171.9(3) . . . . ?
C2 C3 C4 C5 173.0(4) . . . . ?
C18 C3 C4 C5 -6.5(7) . . . . ?
C2 C3 C4 N1 -2.4(5) . . . . ?
C18 C3 C4 N1 178.1(4) . . . . ?
N1 C4 C5 C6 0.8(7) . . . . ?
C3 C4 C5 C6 -173.9(4) . . . . ?
C9 N2 C6 C5 -172.7(4) . . . . ?
Pd N2 C6 C5 -14.5(6) . . . . ?
C9 N2 C6 C7 2.6(5) . . . . ?
Pd N2 C6 C7 160.8(3) . . . . ?
C4 C5 C6 N2 0.2(7) . . . . ?
C4 C5 C6 C7 -174.4(5) . . . . ?
N2 C6 C7 C8 -1.8(6) . . . . ?
C5 C6 C7 C8 173.5(5) . . . . ?
N2 C6 C7 C20 177.2(5) . . . . ?
C5 C6 C7 C20 -7.6(8) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
C20 C7 C8 C9 -178.7(6) . . . . ?
C6 C7 C8 C22 -170.9(7) . . . . ?
C20 C7 C8 C22 10.2(12) . . . . ?
C6 N2 C9 C10 172.6(5) . . . . ?
Pd N2 C9 C10 14.4(8) . . . . ?
C6 N2 C9 C8 -2.4(6) . . . . ?
Pd N2 C9 C8 -160.6(4) . . . . ?
C7 C8 C9 N2 1.4(8) . . . . ?
C22 C8 C9 N2 172.3(7) . . . . ?
C7 C8 C9 C10 -173.5(6) . . . . ?
C22 C8 C9 C10 -2.5(12) . . . . ?
N2 C9 C10 C11 -3.9(11) . . . . ?
C8 C9 C10 C11 170.3(7) . . . . ?
C9 C10 C11 N3 1.1(10) . . . . ?
C9 C10 C11 C12 174.3(6) . . . . ?
C14 N3 C11 C10 170.6(5) . . . . ?
Pd N3 C11 C10 -9.2(7) . . . . ?
C14 N3 C11 C12 -3.8(5) . . . . ?
Pd N3 C11 C12 176.5(3) . . . . ?
C10 C11 C12 C13 -172.2(6) . . . . ?
N3 C11 C12 C13 1.8(6) . . . . ?
C10 C11 C12 C24 9.2(9) . . . . ?
N3 C11 C12 C24 -176.7(5) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C24 C12 C13 C14 179.1(5) . . . . ?
C11 C12 C13 C26 -179.3(5) . . . . ?
C24 C12 C13 C26 -0.9(9) . . . . ?
C11 N3 C14 C13 4.2(5) . . . . ?
Pd N3 C14 C13 -176.0(3) . . . . ?
C11 N3 C14 C28 -172.6(5) . . . . ?
Pd N3 C14 C28 7.2(7) . . . . ?
C12 C13 C14 N3 -3.1(6) . . . . ?
C26 C13 C14 N3 176.8(5) . . . . ?
C12 C13 C14 C28 173.7(5) . . . . ?
C26 C13 C14 C28 -6.3(8) . . . . ?
C3 C2 C16 C17 88.7(6) . . . . ?
C1 C2 C16 C17 -91.4(6) . . . . ?
C2 C3 C18 C19 -99.0(6) . . . . ?
C4 C3 C18 C19 80.3(6) . . . . ?
C8 C7 C20 C21 87.1(8) . . . . ?
C6 C7 C20 C21 -91.6(7) . . . . ?
C7 C8 C22 C23 -108.6(9) . . . . ?
C9 C8 C22 C23 82.1(10) . . . . ?
C13 C12 C24 C25 -97.9(7) . . . . ?
C11 C12 C24 C25 80.3(7) . . . . ?
C12 C13 C26 C27 101.2(7) . . . . ?
C14 C13 C26 C27 -78.8(7) . . . . ?
