#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:24:34 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178563 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/72/4067220.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_4067220
loop_
_publ_author_name
'Jin, Zhong'
'Qiu, Ling-Ling'
'Li, Yan-Qing'
'Song, Hai-Bin'
'Fang, Jian-Xin'
_publ_section_title
;
 Insight into the Steric and Electronic Effects of Ancillary Ligands:
 Synthesis and Structure−Reactivity Relationship of Well-Defined,
 Air- and Moisture-Stable (NHC)Pd(sal)Cl Complexes (sal = Salicylaldimine)
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6578
_journal_paper_doi               10.1021/om100906n
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C43 H52 Cl N3 O Pd'
_chemical_formula_sum            'C43 H52 Cl N3 O Pd'
_chemical_formula_weight         768.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-09-19 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.818(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.455(4)
_cell_length_b                   17.283(6)
_cell_length_c                   11.175(4)
_cell_measurement_reflns_used    6933
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.80
_cell_volume                     1995.4(13)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD camera'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18636
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0385P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                4294
_reflns_number_total             4917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100906n_si_001.cif
_cod_data_source_block           1b
_cod_database_code               4067220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.550386(19) 0.2500 0.833005(15) 0.01268(6) Uani 1 2 d S
Cl1 Cl 0.52542(7) 0.2500 0.62681(5) 0.02759(15) Uani 1 2 d S
O1 O 0.58742(18) 0.2500 1.01481(14) 0.0218(4) Uani 1 2 d S
N1 N 0.3550(2) 0.2500 0.83470(17) 0.0133(4) Uani 1 2 d S
N2 N 0.81188(14) 0.31225(7) 0.80718(11) 0.0142(3) Uani 1 1 d .
C1 C 0.2689(2) 0.2500 0.7208(2) 0.0147(5) Uani 1 2 d S
C2 C 0.23180(19) 0.32035(10) 0.66535(15) 0.0208(4) Uani 1 1 d .
C3 C 0.1509(2) 0.31870(11) 0.55431(15) 0.0262(4) Uani 1 1 d .
H3 H 0.1243 0.3662 0.5154 0.031 Uiso 1 1 calc R
C4 C 0.1081(3) 0.2500 0.4991(2) 0.0284(6) Uani 1 2 d S
C5 C 0.0139(3) 0.2500 0.3814(3) 0.0446(8) Uani 1 2 d S
H5A H 0.0081 0.3023 0.3469 0.054 Uiso 0.50 1 calc PR
H5B H -0.0717 0.2337 0.3972 0.054 Uiso 0.50 1 calc PR
H5C H 0.0444 0.2141 0.3241 0.054 Uiso 0.50 1 calc PR
C6 C 0.2818(3) 0.39497(10) 0.72246(18) 0.0378(6) Uani 1 1 d .
H6A H 0.2533 0.4004 0.8016 0.045 Uiso 1 1 calc R
H6B H 0.2481 0.4382 0.6702 0.045 Uiso 1 1 calc R
H6C H 0.3766 0.3951 0.7329 0.045 Uiso 1 1 calc R
C7 C 0.3022(3) 0.2500 0.9317(2) 0.0168(5) Uani 1 2 d S
H7 H 0.2103 0.2500 0.9203 0.020 Uiso 1 2 calc SR
C8 C 0.3663(3) 0.2500 1.0550(2) 0.0182(5) Uani 1 2 d S
C9 C 0.5022(3) 0.2500 1.0884(2) 0.0196(5) Uani 1 2 d S
C10 C 0.5503(3) 0.2500 1.2146(2) 0.0268(6) Uani 1 2 d S
H10 H 0.6412 0.2500 1.2406 0.032 Uiso 1 2 calc SR
C11 C 0.4684(3) 0.2500 1.2999(2) 0.0272(6) Uani 1 2 d S
H11 H 0.5038 0.2500 1.3834 0.033 Uiso 1 2 calc SR
C12 C 0.3349(3) 0.2500 1.2660(2) 0.0273(6) Uani 1 2 d S
H12 H 0.2791 0.2500 1.3257 0.033 Uiso 1 2 calc SR
C13 C 0.2850(3) 0.2500 1.1457(2) 0.0222(6) Uani 1 2 d S
H13 H 0.1938 0.2500 1.1222 0.027 Uiso 1 2 calc SR
C14 C 0.7369(2) 0.2500 0.82050(19) 0.0134(5) Uani 1 2 d S
C15 C 0.93282(17) 0.28877(10) 0.78428(14) 0.0188(4) Uani 1 1 d .
H15 H 1.0024 0.3215 0.7711 0.023 Uiso 1 1 calc R
C16 C 0.76794(17) 0.39139(9) 0.81606(15) 0.0173(4) Uani 1 1 d .
C17 C 0.72776(18) 0.43319(10) 0.70966(15) 0.0197(4) Uani 1 1 d .
C18 C 0.6784(2) 0.50730(10) 0.72258(17) 0.0266(4) Uani 1 1 d .
H18 H 0.6507 0.5375 0.6524 0.032 Uiso 1 1 calc R
C19 C 0.6689(2) 0.53744(11) 0.83458(18) 0.0312(5) Uani 1 1 d .
H19 H 0.6324 0.5873 0.8410 0.037 Uiso 1 1 calc R
C20 C 0.7124(2) 0.49543(10) 0.93802(17) 0.0304(5) Uani 1 1 d .
H20 H 0.7064 0.5173 1.0149 0.036 Uiso 1 1 calc R
C21 C 0.76483(19) 0.42165(10) 0.93207(15) 0.0217(4) Uani 1 1 d .
C22 C 0.7444(2) 0.40317(11) 0.58490(16) 0.0249(4) Uani 1 1 d .
H22 H 0.7577 0.3459 0.5907 0.030 Uiso 1 1 calc R
C23 C 0.6267(2) 0.41913(11) 0.48881(17) 0.0318(5) Uani 1 1 d .
H23A H 0.5490 0.3978 0.5156 0.038 Uiso 1 1 calc R
H23B H 0.6393 0.3948 0.4123 0.038 Uiso 1 1 calc R
H23C H 0.6163 0.4751 0.4770 0.038 Uiso 1 1 calc R
C24 C 0.8664(2) 0.43979(13) 0.54747(19) 0.0366(5) Uani 1 1 d .
H24A H 0.8557 0.4961 0.5423 0.044 Uiso 1 1 calc R
H24B H 0.8794 0.4194 0.4684 0.044 Uiso 1 1 calc R
H24C H 0.9417 0.4272 0.6079 0.044 Uiso 1 1 calc R
C25 C 0.8241(2) 0.37830(10) 1.04546(16) 0.0259(4) Uani 1 1 d .
H25 H 0.8086 0.3218 1.0303 0.031 Uiso 1 1 calc R
C26 C 0.7651(3) 0.40014(12) 1.15746(17) 0.0376(6) Uani 1 1 d .
H26A H 0.7898 0.4533 1.1815 0.045 Uiso 1 1 calc R
H26B H 0.7969 0.3647 1.2238 0.045 Uiso 1 1 calc R
H26C H 0.6706 0.3965 1.1390 0.045 Uiso 1 1 calc R
C27 C 0.9703(2) 0.39144(13) 1.06871(18) 0.0398(6) Uani 1 1 d .
H27A H 1.0078 0.3752 0.9975 0.048 Uiso 1 1 calc R
H27B H 1.0088 0.3611 1.1392 0.048 Uiso 1 1 calc R
H27C H 0.9882 0.4465 1.0843 0.048 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'
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'
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
_geom_angle_site_symmetry_1
C14 Pd1 O1 91.85(8) .
C14 Pd1 N1 176.52(8) .
O1 Pd1 N1 91.64(7) .
C14 Pd1 Cl1 83.67(6) .
O1 Pd1 Cl1 175.52(6) .
N1 Pd1 Cl1 92.84(5) .
C9 O1 Pd1 126.45(17) .
C7 N1 C1 116.9(2) .
C7 N1 Pd1 124.35(17) .
C1 N1 Pd1 118.73(15) .
C14 N2 C15 110.34(15) .
C14 N2 C16 123.16(15) .
C15 N2 C16 126.50(14) .
C2 C1 C2 121.6(2) 4_565
C2 C1 N1 119.13(11) 4_565
C2 C1 N1 119.13(11) .
C3 C2 C1 117.99(18) .
C3 C2 C6 121.52(17) .
C1 C2 C6 120.46(17) .
C4 C3 C2 121.82(18) .
C4 C3 H3 119.1 .
C2 C3 H3 119.1 .
C3 C4 C3 118.7(2) 4_565
C3 C4 C5 120.65(12) 4_565
C3 C4 C5 120.65(12) .
C4 C5 H5A 109.5 .
C4 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C4 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
C2 C6 H6A 109.5 .
C2 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C2 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
N1 C7 C8 127.6(2) .
N1 C7 H7 116.2 .
C8 C7 H7 116.2 .
C9 C8 C13 120.0(2) .
C9 C8 C7 123.7(2) .
C13 C8 C7 116.3(2) .
O1 C9 C8 126.3(2) .
O1 C9 C10 117.0(3) .
C8 C9 C10 116.8(2) .
C11 C10 C9 121.5(3) .
C11 C10 H10 119.2 .
C9 C10 H10 119.2 .
C10 C11 C12 121.2(3) .
C10 C11 H11 119.4 .
C12 C11 H11 119.4 .
C13 C12 C11 118.9(2) .
C13 C12 H12 120.5 .
C11 C12 H12 120.5 .
C12 C13 C8 121.6(3) .
C12 C13 H13 119.2 .
C8 C13 H13 119.2 .
N2 C14 N2 105.3(2) 4_565
N2 C14 Pd1 127.06(10) 4_565
N2 C14 Pd1 127.06(10) .
C15 C15 N2 106.99(9) 4_565
C15 C15 H15 126.5 4_565
N2 C15 H15 126.5 .
C17 C16 C21 123.10(16) .
C17 C16 N2 119.03(15) .
C21 C16 N2 117.85(15) .
C18 C17 C16 116.94(16) .
C18 C17 C22 120.21(16) .
C16 C17 C22 122.72(16) .
C19 C18 C17 121.43(17) .
C19 C18 H18 119.3 .
C17 C18 H18 119.3 .
C18 C19 C20 120.19(18) .
C18 C19 H19 119.9 .
C20 C19 H19 119.9 .
C19 C20 C21 121.48(18) .
C19 C20 H20 119.3 .
C21 C20 H20 119.3 .
C20 C21 C16 116.77(16) .
C20 C21 C25 121.62(16) .
C16 C21 C25 121.49(16) .
C17 C22 C23 112.88(16) .
C17 C22 C24 108.96(16) .
C23 C22 C24 110.27(16) .
C17 C22 H22 108.2 .
C23 C22 H22 108.2 .
C24 C22 H22 108.2 .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C21 C25 C26 113.42(17) .
C21 C25 C27 109.74(16) .
C26 C25 C27 110.11(17) .
C21 C25 H25 107.8 .
C26 C25 H25 107.8 .
C27 C25 H25 107.8 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C14 1.976(3) .
Pd1 O1 2.0091(17) .
Pd1 N1 2.046(2) .
Pd1 Cl1 2.2788(10) .
O1 C9 1.302(3) .
N1 C7 1.289(3) .
N1 C1 1.441(3) .
N2 C14 1.353(2) .
N2 C15 1.389(2) .
N2 C16 1.451(2) .
C1 C2 1.393(2) 4_565
C1 C2 1.393(2) .
C2 C3 1.391(2) .
C2 C6 1.497(3) .
C3 C4 1.380(2) .
C3 H3 0.9500 .
C4 C3 1.380(2) 4_565
C4 C5 1.518(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.437(3) .
C7 H7 0.9500 .
C8 C9 1.413(4) .
C8 C13 1.419(3) .
C9 C10 1.424(3) .
C10 C11 1.375(4) .
C10 H10 0.9500 .
C11 C12 1.389(4) .
C11 H11 0.9500 .
C12 C13 1.366(4) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 N2 1.353(2) 4_565
C15 C15 1.340(3) 4_565
C15 H15 0.9500 .
C16 C17 1.400(2) .
C16 C21 1.403(2) .
C17 C18 1.397(2) .
C17 C22 1.522(2) .
C18 C19 1.373(3) .
C18 H18 0.9500 .
C19 C20 1.382(3) .
C19 H19 0.9500 .
C20 C21 1.394(3) .
C20 H20 0.9500 .
C21 C25 1.520(2) .
C22 C23 1.529(3) .
C22 C24 1.538(3) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.525(3) .
C25 C27 1.528(3) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
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_4
C14 Pd1 O1 C9 180.000(1) . .
N1 Pd1 O1 C9 0.000(1) . .
Cl1 Pd1 O1 C9 180.000(3) . .
C14 Pd1 N1 C7 180.000(4) . .
O1 Pd1 N1 C7 0.0 . .
Cl1 Pd1 N1 C7 180.0 . .
C14 Pd1 N1 C1 0.000(5) . .
O1 Pd1 N1 C1 180.0 . .
Cl1 Pd1 N1 C1 0.0 . .
C7 N1 C1 C2 -92.06(19) . 4_565
Pd1 N1 C1 C2 87.94(19) . 4_565
C7 N1 C1 C2 92.06(19) . .
Pd1 N1 C1 C2 -87.94(19) . .
C2 C1 C2 C3 2.9(4) 4_565 .
N1 C1 C2 C3 178.70(18) . .
C2 C1 C2 C6 -175.08(16) 4_565 .
N1 C1 C2 C6 0.7(3) . .
C1 C2 C3 C4 -0.3(3) . .
C6 C2 C3 C4 177.7(2) . .
C2 C3 C4 C3 -2.2(4) . 4_565
C2 C3 C4 C5 176.6(2) . .
C1 N1 C7 C8 180.0 . .
Pd1 N1 C7 C8 0.000(1) . .
N1 C7 C8 C9 0.000(1) . .
N1 C7 C8 C13 180.000(1) . .
Pd1 O1 C9 C8 0.000(2) . .
Pd1 O1 C9 C10 180.000(1) . .
C13 C8 C9 O1 180.000(1) . .
C7 C8 C9 O1 0.000(1) . .
C13 C8 C9 C10 0.000(1) . .
C7 C8 C9 C10 180.000(1) . .
O1 C9 C10 C11 180.000(1) . .
C8 C9 C10 C11 0.000(2) . .
C9 C10 C11 C12 0.000(2) . .
C10 C11 C12 C13 0.000(2) . .
C11 C12 C13 C8 0.000(2) . .
C9 C8 C13 C12 0.000(2) . .
C7 C8 C13 C12 180.000(1) . .
C15 N2 C14 N2 0.7(2) . 4_565
C16 N2 C14 N2 -179.46(10) . 4_565
C15 N2 C14 Pd1 -171.41(13) . .
C16 N2 C14 Pd1 8.5(3) . .
O1 Pd1 C14 N2 94.80(17) . 4_565
N1 Pd1 C14 N2 -85.20(17) . 4_565
Cl1 Pd1 C14 N2 -85.20(17) . 4_565
O1 Pd1 C14 N2 -94.80(17) . .
N1 Pd1 C14 N2 85.20(17) . .
Cl1 Pd1 C14 N2 85.20(17) . .
C14 N2 C15 C15 -0.42(14) . 4_565
C16 N2 C15 C15 179.71(13) . 4_565
C14 N2 C16 C17 -100.6(2) . .
C15 N2 C16 C17 79.2(2) . .
C14 N2 C16 C21 77.8(2) . .
C15 N2 C16 C21 -102.4(2) . .
C21 C16 C17 C18 -2.4(3) . .
N2 C16 C17 C18 175.93(16) . .
C21 C16 C17 C22 173.47(18) . .
N2 C16 C17 C22 -8.2(3) . .
C16 C17 C18 C19 -0.4(3) . .
C22 C17 C18 C19 -176.39(19) . .
C17 C18 C19 C20 2.1(3) . .
C18 C19 C20 C21 -0.9(3) . .
C19 C20 C21 C16 -1.7(3) . .
C19 C20 C21 C25 174.3(2) . .
C17 C16 C21 C20 3.4(3) . .
N2 C16 C21 C20 -174.91(17) . .
C17 C16 C21 C25 -172.55(18) . .
N2 C16 C21 C25 9.1(3) . .
C18 C17 C22 C23 -45.4(2) . .
C16 C17 C22 C23 138.87(19) . .
C18 C17 C22 C24 77.4(2) . .
C16 C17 C22 C24 -98.3(2) . .
C20 C21 C25 C26 28.7(3) . .
C16 C21 C25 C26 -155.58(18) . .
C20 C21 C25 C27 -95.0(2) . .
C16 C21 C25 C27 80.8(2) . .
