#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310191.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_4310191
loop_
_publ_author_name
'Joseph Kok-Peng Ng'
'Yongxin Li'
'Geok-Kheng Tan'
'Lip-Lin Koh'
'Jagadese J. Vittal'
'Pak-Hing Leung'
_publ_section_title
;
Stereochemical Investigations of a Novel Class of Chiral
Phosphapalladacycle Complexes Derived from
1-[(2,5-Dimethyl)phenyl]ethyldiphenylphosphine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9874
_journal_page_last               9886
_journal_paper_doi               10.1021/ic0509579
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C44 H46 Cl4 P2 Pd2'
_chemical_formula_weight         991.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.3120(10)
_cell_angle_beta                 93.1130(10)
_cell_angle_gamma                113.1160(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7896(5)
_cell_length_b                   8.9429(5)
_cell_length_c                   15.3868(9)
_cell_measurement_reflns_used    6962
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.53
_cell_volume                     1048.87(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15228
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  0.865256
_exptl_absorpt_correction_T_min  0.677048
_exptl_absorpt_correction_type   'Sadabs, (Sheldrock 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         11192
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0374
_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)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                9470
_reflns_number_total             11192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0509579si20050614_025747.cif
_cod_data_source_block           1299
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310191
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.52350(3) -0.07873(3) -0.114535(18) 0.02464(10) Uani 1 1 d . . .
Pd2 Pd 0.47694(3) 0.07926(3) 0.114148(17) 0.02413(10) Uani 1 1 d . . .
Cl1 Cl 0.5686(3) 0.0386(3) -0.22864(13) 0.0536(6) Uani 1 1 d . . .
Cl2 Cl 0.4167(3) -0.0480(2) 0.22453(13) 0.0434(5) Uani 1 1 d . . .
Cl3 Cl 0.4831(2) -0.1767(2) 0.01172(11) 0.0348(5) Uani 1 1 d . . .
Cl4 Cl 0.5207(2) 0.1827(2) -0.00991(11) 0.0335(5) Uani 1 1 d . . .
P1 P 0.5298(2) -0.3275(2) -0.19327(11) 0.0231(4) Uani 1 1 d . . .
P2 P 0.4639(2) 0.3207(2) 0.19854(12) 0.0249(4) Uani 1 1 d . . .
C1 C 0.7638(6) -0.1982(7) -0.3728(3) 0.0467(12) Uani 1 1 d . . .
H1 H 0.7029 -0.1314 -0.3696 0.056 Uiso 1 1 calc R . .
C2 C 0.9176(7) -0.1448(9) -0.4004(4) 0.0651(16) Uani 1 1 d . . .
C3 C 1.0052(8) -0.2441(11) -0.4008(4) 0.082(2) Uani 1 1 d . . .
H3 H 1.1137 -0.2067 -0.4151 0.098 Uiso 1 1 calc R . .
C4 C 0.9412(9) -0.3924(11) -0.3815(4) 0.076(2) Uani 1 1 d . . .
H4 H 1.0037 -0.4576 -0.3847 0.091 Uiso 1 1 calc R . .
C5 C 0.7868(11) -0.4489(11) -0.3572(5) 0.051(2) Uani 1 1 d . . .
C6 C 0.6966(6) -0.3465(6) -0.3496(3) 0.0367(10) Uani 1 1 d . . .
C7 C 0.9849(10) 0.0150(11) -0.4278(5) 0.099(3) Uani 1 1 d . . .
H7A H 0.9540 -0.0164 -0.4940 0.148 Uiso 1 1 calc R . .
H7B H 1.1066 0.0719 -0.4097 0.148 Uiso 1 1 calc R . .
H7C H 0.9374 0.0925 -0.3972 0.148 Uiso 1 1 calc R . .
C8 C 0.7166(8) -0.6205(7) -0.3378(4) 0.0644(16) Uani 1 1 d . . .
H8A H 0.7921 -0.6756 -0.3515 0.097 Uiso 1 1 calc R . .
H8B H 0.6065 -0.6951 -0.3763 0.097 Uiso 1 1 calc R . .
H8C H 0.7067 -0.5992 -0.2735 0.097 Uiso 1 1 calc R . .
C9 C 0.5300(7) -0.4041(7) -0.3209(3) 0.0329(11) Uani 1 1 d . . .
H9 H 0.4899 -0.5303 -0.3370 0.040 Uiso 1 1 calc R . .
C10 C 0.3944(9) -0.3832(10) -0.3753(5) 0.0462(19) Uani 1 1 d . . .
H10A H 0.4210 -0.2618 -0.3603 0.069 Uiso 1 1 calc R . .
H10B H 0.2864 -0.4418 -0.3594 0.069 Uiso 1 1 calc R . .
H10C H 0.3893 -0.4328 -0.4407 0.069 Uiso 1 1 calc R . .
C11 C 0.7151(8) -0.3205(7) -0.1320(4) 0.0233(13) Uani 1 1 d . . .
C12 C 0.7039(8) -0.4077(8) -0.0676(4) 0.0320(12) Uani 1 1 d . . .
H12 H 0.5986 -0.4845 -0.0615 0.038 Uiso 1 1 calc R . .
C13 C 0.8506(8) -0.3783(8) -0.0134(4) 0.0379(13) Uani 1 1 d . . .
H13 H 0.8439 -0.4386 0.0284 0.046 Uiso 1 1 calc R . .
C14 C 1.0035(9) -0.2648(9) -0.0193(4) 0.0408(15) Uani 1 1 d . . .
H14 H 1.1008 -0.2445 0.0196 0.049 Uiso 1 1 calc R . .
C15 C 1.0165(9) -0.1786(10) -0.0829(5) 0.0403(16) Uani 1 1 d . . .
H15 H 1.1224 -0.1024 -0.0887 0.048 Uiso 1 1 calc R . .
C16 C 0.8705(9) -0.2071(9) -0.1377(4) 0.0319(13) Uani 1 1 d . . .
H16 H 0.8785 -0.1470 -0.1798 0.038 Uiso 1 1 calc R . .
C17 C 0.3447(8) -0.5056(8) -0.1868(4) 0.0297(13) Uani 1 1 d . . .
C18 C 0.1946(7) -0.4868(7) -0.1813(4) 0.0317(12) Uani 1 1 d . . .
H18 H 0.1947 -0.3791 -0.1750 0.038 Uiso 1 1 calc R . .
C19 C 0.0487(8) -0.6217(8) -0.1849(4) 0.0459(14) Uani 1 1 d . . .
H19 H -0.0511 -0.6068 -0.1815 0.055 Uiso 1 1 calc R . .
C20 C 0.0457(9) -0.7818(8) -0.1935(5) 0.0577(18) Uani 1 1 d . . .
H20 H -0.0550 -0.8750 -0.1955 0.069 Uiso 1 1 calc R . .
C21 C 0.1950(11) -0.8019(9) -0.1993(5) 0.0547(19) Uani 1 1 d . . .
H21 H 0.1957 -0.9089 -0.2046 0.066 Uiso 1 1 calc R . .
C22 C 0.3397(9) -0.6659(8) -0.1972(5) 0.0393(15) Uani 1 1 d . . .
H22 H 0.4387 -0.6817 -0.2030 0.047 Uiso 1 1 calc R . .
C23 C 0.4898(7) 0.6544(6) 0.3880(3) 0.0420(10) Uani 1 1 d . . .
H23 H 0.6037 0.6816 0.3851 0.050 Uiso 1 1 calc R . .
C24 C 0.4430(8) 0.7870(6) 0.4199(3) 0.0520(13) Uani 1 1 d . . .
C25 C 0.2792(10) 0.7437(8) 0.4237(4) 0.0679(18) Uani 1 1 d . . .
H25 H 0.2426 0.8317 0.4410 0.081 Uiso 1 1 calc R . .
C26 C 0.1656(8) 0.5794(9) 0.4038(4) 0.0628(15) Uani 1 1 d . . .
H26 H 0.0543 0.5562 0.4119 0.075 Uiso 1 1 calc R . .
C27 C 0.2111(10) 0.4401(11) 0.3705(5) 0.0484(19) Uani 1 1 d . . .
C28 C 0.3758(6) 0.4818(6) 0.3599(3) 0.0343(9) Uani 1 1 d . . .
C29 C 0.5718(10) 0.9719(7) 0.4503(4) 0.084(2) Uani 1 1 d . . .
H29A H 0.5264 1.0392 0.4272 0.126 Uiso 1 1 calc R . .
H29B H 0.6730 0.9781 0.4262 0.126 Uiso 1 1 calc R . .
H29C H 0.5987 1.0173 0.5171 0.126 Uiso 1 1 calc R . .
C30 C 0.0793(8) 0.2627(9) 0.3563(4) 0.0763(19) Uani 1 1 d . . .
H30A H 0.0115 0.2161 0.2951 0.114 Uiso 1 1 calc R . .
H30B H 0.0078 0.2677 0.4019 0.114 Uiso 1 1 calc R . .
H30C H 0.1331 0.1892 0.3628 0.114 Uiso 1 1 calc R . .
C31 C 0.4382(7) 0.3429(6) 0.3206(3) 0.0309(11) Uani 1 1 d . . .
H31 H 0.3503 0.2319 0.3205 0.037 Uiso 1 1 calc R . .
C32 C 0.6048(11) 0.3728(10) 0.3787(5) 0.0488(19) Uani 1 1 d . . .
H32A H 0.6907 0.4866 0.3861 0.073 Uiso 1 1 calc R . .
H32B H 0.6421 0.2866 0.3474 0.073 Uiso 1 1 calc R . .
H32C H 0.5852 0.3639 0.4389 0.073 Uiso 1 1 calc R . .
C33 C 0.2786(9) 0.3158(9) 0.1364(5) 0.0309(15) Uani 1 1 d . . .
C34 C 0.2840(9) 0.4297(9) 0.0915(4) 0.0416(15) Uani 1 1 d . . .
H34 H 0.3870 0.5209 0.0941 0.050 Uiso 1 1 calc R . .
C35 C 0.1361(10) 0.4095(9) 0.0419(5) 0.0552(19) Uani 1 1 d . . .
H35 H 0.1391 0.4869 0.0107 0.066 Uiso 1 1 calc R . .
C36 C -0.0144(10) 0.2763(11) 0.0384(5) 0.053(2) Uani 1 1 d . . .
H36 H -0.1143 0.2653 0.0062 0.064 Uiso 1 1 calc R . .
C37 C -0.0203(11) 0.1608(11) 0.0808(5) 0.051(2) Uani 1 1 d . . .
H37 H -0.1235 0.0684 0.0766 0.061 Uiso 1 1 calc R . .
C38 C 0.1263(8) 0.1789(9) 0.1306(5) 0.0403(16) Uani 1 1 d . . .
H38 H 0.1226 0.0991 0.1602 0.048 Uiso 1 1 calc R . .
C39 C 0.6543(8) 0.5059(8) 0.2041(4) 0.0271(12) Uani 1 1 d . . .
C40 C 0.8027(8) 0.4863(8) 0.2063(4) 0.0356(13) Uani 1 1 d . . .
H40 H 0.8001 0.3770 0.1979 0.043 Uiso 1 1 calc R . .
C41 C 0.9567(7) 0.6288(8) 0.2212(4) 0.0448(14) Uani 1 1 d . . .
H41 H 1.0581 0.6167 0.2242 0.054 Uiso 1 1 calc R . .
C42 C 0.9577(8) 0.7857(9) 0.2311(4) 0.0546(17) Uani 1 1 d . . .
H42 H 1.0612 0.8812 0.2407 0.065 Uiso 1 1 calc R . .
C43 C 0.8134(10) 0.8081(9) 0.2276(5) 0.0499(17) Uani 1 1 d . . .
H43 H 0.8185 0.9175 0.2334 0.060 Uiso 1 1 calc R . .
C44 C 0.6582(9) 0.6702(8) 0.2154(4) 0.0360(14) Uani 1 1 d . . .
H44 H 0.5585 0.6858 0.2147 0.043 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'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl1 96.47(7) . . ?
P1 Pd1 Cl3 88.12(6) . . ?
Cl1 Pd1 Cl3 175.21(7) . . ?
P1 Pd1 Cl4 172.28(6) . . ?
Cl1 Pd1 Cl4 90.99(6) . . ?
Cl3 Pd1 Cl4 84.37(5) . . ?
P2 Pd2 Cl2 94.07(7) . . ?
P2 Pd2 Cl4 90.31(6) . . ?
Cl2 Pd2 Cl4 174.19(7) . . ?
P2 Pd2 Cl3 175.12(6) . . ?
Cl2 Pd2 Cl3 90.15(6) . . ?
Cl4 Pd2 Cl3 85.31(5) . . ?
Pd1 Cl3 Pd2 95.63(6) . . ?
Pd2 Cl4 Pd1 94.68(6) . . ?
C11 P1 C17 109.7(3) . . ?
C11 P1 C9 108.2(3) . . ?
C17 P1 C9 99.7(3) . . ?
C11 P1 Pd1 103.5(2) . . ?
C17 P1 Pd1 109.6(2) . . ?
C9 P1 Pd1 125.64(18) . . ?
C39 P2 C33 112.3(3) . . ?
C39 P2 C31 105.8(3) . . ?
C33 P2 C31 108.6(3) . . ?
C39 P2 Pd2 109.9(2) . . ?
C33 P2 Pd2 103.2(2) . . ?
C31 P2 Pd2 117.21(18) . . ?
C2 C1 C6 122.1(5) . . ?
C1 C2 C3 116.7(6) . . ?
C1 C2 C7 120.7(6) . . ?
C3 C2 C7 122.6(6) . . ?
C4 C3 C2 122.6(6) . . ?
C3 C4 C5 120.8(7) . . ?
C4 C5 C6 119.0(7) . . ?
C4 C5 C8 119.2(7) . . ?
C6 C5 C8 121.8(6) . . ?
C1 C6 C5 118.5(5) . . ?
C1 C6 C9 121.8(4) . . ?
C5 C6 C9 119.6(5) . . ?
C6 C9 C10 115.2(5) . . ?
C6 C9 P1 116.8(3) . . ?
C10 C9 P1 110.5(4) . . ?
C16 C11 C12 118.9(6) . . ?
C16 C11 P1 118.8(5) . . ?
C12 C11 P1 121.6(5) . . ?
C13 C12 C11 118.9(6) . . ?
C14 C13 C12 121.7(6) . . ?
C13 C14 C15 120.0(7) . . ?
C14 C15 C16 118.9(7) . . ?
C11 C16 C15 121.6(7) . . ?
C22 C17 C18 118.0(6) . . ?
C22 C17 P1 122.8(5) . . ?
C18 C17 P1 118.8(5) . . ?
C19 C18 C17 120.9(6) . . ?
C18 C19 C20 120.6(6) . . ?
C19 C20 C21 118.9(6) . . ?
C22 C21 C20 119.8(7) . . ?
C21 C22 C17 121.8(7) . . ?
C24 C23 C28 122.9(5) . . ?
C25 C24 C23 117.1(5) . . ?
C25 C24 C29 122.1(5) . . ?
C23 C24 C29 120.8(6) . . ?
C26 C25 C24 122.6(5) . . ?
C25 C26 C27 121.1(6) . . ?
C28 C27 C26 116.9(7) . . ?
C28 C27 C30 125.8(7) . . ?
C26 C27 C30 117.2(7) . . ?
C27 C28 C23 119.1(5) . . ?
C27 C28 C31 121.8(5) . . ?
C23 C28 C31 119.1(4) . . ?
C28 C31 C32 113.7(5) . . ?
C28 C31 P2 111.2(3) . . ?
C32 C31 P2 109.8(4) . . ?
C34 C33 C38 120.0(7) . . ?
C34 C33 P2 124.0(6) . . ?
C38 C33 P2 115.9(5) . . ?
C33 C34 C35 119.6(7) . . ?
C36 C35 C34 120.1(7) . . ?
C37 C36 C35 120.7(8) . . ?
C36 C37 C38 120.0(8) . . ?
C37 C38 C33 119.7(7) . . ?
C40 C39 C44 119.8(6) . . ?
C40 C39 P2 117.1(5) . . ?
C44 C39 P2 122.7(5) . . ?
C39 C40 C41 120.1(6) . . ?
C42 C41 C40 119.1(6) . . ?
C43 C42 C41 122.0(6) . . ?
C42 C43 C44 120.5(7) . . ?
C43 C44 C39 118.4(7) . . ?
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
Pd1 P1 2.2387(17) . ?
Pd1 Cl1 2.2638(18) . ?
Pd1 Cl3 2.3353(17) . ?
Pd1 Cl4 2.4481(17) . ?
Pd2 P2 2.2359(18) . ?
Pd2 Cl2 2.2739(18) . ?
Pd2 Cl4 2.3321(16) . ?
Pd2 Cl3 2.4093(17) . ?
P1 C11 1.807(7) . ?
P1 C17 1.807(7) . ?
P1 C9 1.889(5) . ?
P2 C39 1.811(6) . ?
P2 C33 1.821(7) . ?
P2 C31 1.867(5) . ?
C1 C2 1.381(7) . ?
C1 C6 1.382(7) . ?
C2 C3 1.384(10) . ?
C2 C7 1.507(9) . ?
C3 C4 1.348(10) . ?
C4 C5 1.363(10) . ?
C5 C6 1.414(8) . ?
C5 C8 1.536(10) . ?
C6 C9 1.487(7) . ?
C9 C10 1.520(8) . ?
C11 C16 1.371(9) . ?
C11 C12 1.408(9) . ?
C12 C13 1.386(8) . ?
C13 C14 1.356(9) . ?
C14 C15 1.389(10) . ?
C15 C16 1.389(10) . ?
C17 C22 1.380(9) . ?
C17 C18 1.398(8) . ?
C18 C19 1.358(8) . ?
C19 C20 1.389(9) . ?
C20 C21 1.397(10) . ?
C21 C22 1.362(10) . ?
C23 C24 1.376(6) . ?
C23 C28 1.392(6) . ?
C24 C25 1.346(9) . ?
C24 C29 1.508(8) . ?
C25 C26 1.346(9) . ?
C26 C27 1.425(9) . ?
C27 C28 1.377(9) . ?
C27 C30 1.498(10) . ?
C28 C31 1.536(6) . ?
C31 C32 1.559(9) . ?
C33 C34 1.371(9) . ?
C33 C38 1.392(9) . ?
C34 C35 1.391(9) . ?
C35 C36 1.375(11) . ?
C36 C37 1.356(12) . ?
C37 C38 1.390(10) . ?
C39 C40 1.383(9) . ?
C39 C44 1.416(9) . ?
C40 C41 1.399(8) . ?
C41 C42 1.364(9) . ?
C42 C43 1.360(11) . ?
C43 C44 1.392(9) . ?
