#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007176.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_7007176
loop_
_publ_author_name
'Bianchini, Claudio'
'Brüggeller, Peter'
'Claver, Carmen'
'Czermak, Georg'
'Dumfort, Alexander'
'Meli, Andrea'
'Oberhauser, Werner'
'Garcia Suarez, Eduardo J.'
_publ_section_title
;
 Synthesis and characterization of palladium(II) complexes with new
 diphosphonium-diphosphine and diphosphine ligands. Production of low
 molecular weight alternating polyketones via catalytic CO/ethene
 copolymerisation.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2964
_journal_page_last               2973
_journal_paper_doi               10.1039/b601154c
_journal_year                    2006
_chemical_absolute_configuration S,S
_chemical_formula_moiety         'C33 H38 Cl2 O4 P2 Pd'
_chemical_formula_sum            'C33 H38 Cl2 O4 P2 Pd'
_chemical_formula_weight         737.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-07-12T18:29:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.937(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6259(7)
_cell_length_b                   13.6492(11)
_cell_length_c                   11.9265(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1645.7(2)
_computing_cell_refinement       'Oxford Diffraction software'
_computing_data_collection       'Oxford Diffraction software'
_computing_data_reduction        'Oxford diffraction software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.834
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26331
_diffrn_reflns_theta_full        36.24
_diffrn_reflns_theta_max         36.24
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1986)'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         10051
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                5455
_reflns_number_total             10051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601154c.txt
_cod_data_source_block           meso
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7007176
loop_
_symmetry_equiv_pos_as_xyz
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.89897(3) 0.73268(3) 0.73661(2) 0.03559(8) Uani 1 1 d . . .
Cl1 Cl 1.06597(10) 0.75770(9) 0.64693(9) 0.0492(3) Uani 1 1 d . . .
Cl2 Cl 1.05778(10) 0.70688(8) 0.92227(9) 0.0478(3) Uani 1 1 d . . .
P1 P 0.74555(10) 0.75672(8) 0.55863(8) 0.0382(3) Uani 1 1 d . . .
P2 P 0.73518(10) 0.70422(8) 0.81845(8) 0.0358(3) Uani 1 1 d . . .
O1 O 0.8031(4) 0.9632(3) 0.6088(3) 0.0636(10) Uani 1 1 d . . .
O2 O 0.5290(3) 0.6959(3) 0.3374(3) 0.0710(11) Uani 1 1 d . . .
O3 O 0.4924(3) 0.7571(3) 0.8906(3) 0.0667(11) Uani 1 1 d . . .
O4 O 0.8119(3) 0.5014(2) 0.8119(3) 0.0583(9) Uani 1 1 d . . .
C1 C 0.7893(4) 0.8463(4) 0.4641(4) 0.0424(11) Uani 1 1 d . . .
C2 C 0.8002(5) 0.8199(4) 0.3546(4) 0.0578(13) Uani 1 1 d . . .
H2 H 0.7884 0.7547 0.3311 0.069 Uiso 1 1 calc R . .
C3 C 0.8281(5) 0.8883(5) 0.2799(5) 0.0691(16) Uani 1 1 d . . .
H3 H 0.8342 0.8699 0.2066 0.083 Uiso 1 1 calc R . .
C4 C 0.8465(5) 0.9842(5) 0.3167(5) 0.0653(16) Uani 1 1 d . . .
H4 H 0.864 1.0313 0.2671 0.078 Uiso 1 1 calc R . .
C5 C 0.8394(5) 1.0118(4) 0.4259(5) 0.0580(14) Uani 1 1 d . . .
H5 H 0.8537 1.0767 0.45 0.07 Uiso 1 1 calc R . .
C6 C 0.8114(5) 0.9433(4) 0.4990(4) 0.0487(13) Uani 1 1 d . . .
C7 C 0.8205(8) 1.0599(5) 0.6484(5) 0.106(4) Uani 1 1 d . . .
H7A H 0.883 1.0795 0.642 0.128 Uiso 1 1 calc R . .
H7B H 0.824 1.0616 0.712 0.128 Uiso 1 1 calc R . .
H7C H 0.764 1.0902 0.613 0.128 Uiso 1 1 calc R . .
C8 C 0.7231(4) 0.6414(3) 0.4784(3) 0.0390(10) Uani 1 1 d . . .
C9 C 0.8168(5) 0.5688(4) 0.5189(4) 0.0434(11) Uani 1 1 d . . .
H9 H 0.8859 0.5794 0.5878 0.052 Uiso 1 1 calc R . .
C10 C 0.8109(6) 0.4815(4) 0.4604(5) 0.0578(15) Uani 1 1 d . . .
H10 H 0.877 0.4349 0.4883 0.069 Uiso 1 1 calc R . .
C11 C 0.7077(6) 0.4632(4) 0.3612(4) 0.0607(14) Uani 1 1 d . . .
H11 H 0.7023 0.4035 0.3224 0.073 Uiso 1 1 calc R . .
C12 C 0.6124(6) 0.5329(4) 0.3193(4) 0.0623(15) Uani 1 1 d . . .
H12 H 0.5422 0.5203 0.2518 0.075 Uiso 1 1 calc R . .
C13 C 0.6189(5) 0.6215(4) 0.3757(4) 0.0513(12) Uani 1 1 d . . .
C14 C 0.4510(7) 0.6968(6) 0.2170(5) 0.119(3) Uani 1 1 d . . .
H14A H 0.509 0.689 0.167 0.143 Uiso 1 1 calc R . .
H14B H 0.403 0.759 0.1986 0.143 Uiso 1 1 calc R . .
H14C H 0.387 0.642 0.2019 0.143 Uiso 1 1 calc R . .
C15 C 0.6961(5) 0.8182(3) 0.8809(3) 0.0393(10) Uani 1 1 d . . .
C16 C 0.7892(5) 0.8932(4) 0.9033(4) 0.0486(12) Uani 1 1 d . . .
H16 H 0.8644 0.8853 0.8799 0.058 Uiso 1 1 calc R . .
C17 C 0.7741(6) 0.9773(4) 0.9579(4) 0.0608(15) Uani 1 1 d . . .
H17 H 0.839 1.0255 0.9735 0.073 Uiso 1 1 calc R . .
C18 C 0.6616(7) 0.9905(4) 0.9902(4) 0.0692(17) Uani 1 1 d . . .
H18 H 0.651 1.0483 1.0275 0.083 Uiso 1 1 calc R . .
C19 C 0.5628(6) 0.9187(4) 0.9679(4) 0.0645(16) Uani 1 1 d . . .
H19 H 0.4862 0.9293 0.9884 0.077 Uiso 1 1 calc R . .
C20 C 0.5809(5) 0.8311(4) 0.9147(4) 0.0446(11) Uani 1 1 d . . .
C21 C 0.3643(5) 0.7709(4) 0.9067(4) 0.0680(17) Uani 1 1 d . . .
H21A H 0.3717 0.762 0.990 0.082 Uiso 1 1 calc R . .
H21B H 0.3015 0.723 0.859 0.082 Uiso 1 1 calc R . .
H21C H 0.3325 0.8375 0.882 0.082 Uiso 1 1 calc R . .
C22 C 0.7814(4) 0.6190(3) 0.9420(4) 0.0398(10) Uani 1 1 d . . .
C23 C 0.7881(5) 0.6492(4) 1.0556(4) 0.0523(12) Uani 1 1 d . . .
H23 H 0.7667 0.7133 1.0689 0.063 Uiso 1 1 calc R . .
C24 C 0.8266(6) 0.5837(4) 1.1476(4) 0.0629(15) Uani 1 1 d . . .
H24 H 0.8288 0.6033 1.2229 0.075 Uiso 1 1 calc R . .
C25 C 0.8617(6) 0.4900(5) 1.1294(5) 0.0692(16) Uani 1 1 d . . .
H25 H 0.8889 0.4465 1.1923 0.083 Uiso 1 1 calc R . .
C26 C 0.8565(5) 0.4605(4) 1.0182(5) 0.0541(13) Uani 1 1 d . . .
H26 H 0.8797 0.3965 1.0063 0.065 Uiso 1 1 calc R . .
C27 C 0.8180(5) 0.5231(4) 0.9249(4) 0.0460(12) Uani 1 1 d . . .
C28 C 0.8522(8) 0.4070(4) 0.7900(5) 0.084(2) Uani 1 1 d . . .
H28A H 0.940 0.3978 0.833 0.101 Uiso 1 1 calc R . .
H28B H 0.843 0.4005 0.711 0.101 Uiso 1 1 calc R . .
H28C H 0.801 0.3608 0.812 0.101 Uiso 1 1 calc R . .
C29 C 0.5008(5) 0.8659(4) 0.4775(4) 0.0618(16) Uani 1 1 d . . .
H29A H 0.458 0.8288 0.420 0.074 Uiso 1 1 calc R . .
H29B H 0.5490 0.9069 0.454 0.074 Uiso 1 1 calc R . .
H29C H 0.445 0.898 0.5032 0.074 Uiso 1 1 calc R . .
C30 C 0.5891(4) 0.8029(3) 0.5765(3) 0.0448(11) Uani 1 1 d . . .
H30 H 0.6177 0.8477 0.6438 0.054 Uiso 1 1 calc R . .
C31 C 0.5132(4) 0.7232(5) 0.6175(3) 0.0532(12) Uani 1 1 d . . .
H31A H 0.4606 0.6881 0.5482 0.064 Uiso 1 1 calc R . .
H31B H 0.452 0.7552 0.6516 0.064 Uiso 1 1 calc R . .
C32 C 0.5919(4) 0.6469(4) 0.7071(4) 0.0441(11) Uani 1 1 d . . .
H32 H 0.6316 0.604 0.6613 0.053 Uiso 1 1 calc R . .
C33 C 0.5011(5) 0.5797(4) 0.7499(4) 0.0651(16) Uani 1 1 d . . .
H33A H 0.451 0.6159 0.782 0.078 Uiso 1 1 calc R . .
H33B H 0.5501 0.538 0.804 0.078 Uiso 1 1 calc R . .
H33C H 0.450 0.546 0.6890 0.078 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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 P2 90.11(4) . . ?
P1 Pd1 Cl2 179.62(5) . . ?
P2 Pd1 Cl2 89.57(4) . . ?
P1 Pd1 Cl1 88.79(4) . . ?
P2 Pd1 Cl1 177.98(4) . . ?
Cl2 Pd1 Cl1 91.53(4) . . ?
C1 P1 C8 105.8(2) . . ?
C1 P1 C30 104.6(2) . . ?
C8 P1 C30 112.2(2) . . ?
C1 P1 Pd1 115.50(14) . . ?
C8 P1 Pd1 107.89(14) . . ?
C30 P1 Pd1 110.73(13) . . ?
C22 P2 C15 104.61(19) . . ?
C22 P2 C32 105.5(2) . . ?
C15 P2 C32 114.3(2) . . ?
C22 P2 Pd1 113.86(15) . . ?
C15 P2 Pd1 109.25(15) . . ?
C32 P2 Pd1 109.40(14) . . ?
C6 O1 C7 118.2(4) . . ?
C13 O2 C14 118.2(4) . . ?
C20 O3 C21 119.8(4) . . ?
C27 O4 C28 117.3(4) . . ?
C6 C1 C2 118.2(5) . . ?
C6 C1 P1 120.5(4) . . ?
C2 C1 P1 121.3(4) . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.0(6) . . ?
C6 C5 H5 120 . . ?
C4 C5 H5 120 . . ?
O1 C6 C5 124.3(5) . . ?
O1 C6 C1 115.0(5) . . ?
C5 C6 C1 120.7(5) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 117.2(4) . . ?
C9 C8 P1 118.2(3) . . ?
C13 C8 P1 124.6(4) . . ?
C10 C9 C8 122.0(5) . . ?
C10 C9 H9 119 . . ?
C8 C9 H9 119 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
O2 C13 C12 124.3(4) . . ?
O2 C13 C8 115.4(4) . . ?
C12 C13 C8 120.3(5) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.8(4) . . ?
C16 C15 P2 117.8(4) . . ?
C20 C15 P2 123.3(3) . . ?
C17 C16 C15 122.2(5) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 119.2(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 119.1(5) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
O3 C20 C19 123.7(5) . . ?
O3 C20 C15 117.0(4) . . ?
C19 C20 C15 119.3(5) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.0(4) . . ?
C23 C22 P2 121.1(4) . . ?
C27 C22 P2 119.9(4) . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 121.2(5) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
O4 C27 C26 125.6(5) . . ?
O4 C27 C22 114.7(4) . . ?
C26 C27 C22 119.7(5) . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C29 113.0(4) . . ?
C31 C30 P1 112.1(3) . . ?
C29 C30 P1 117.6(3) . . ?
C31 C30 H30 104.1 . . ?
C29 C30 H30 104.1 . . ?
P1 C30 H30 104.1 . . ?
C30 C31 C32 118.6(3) . . ?
C30 C31 H31A 107.7 . . ?
C32 C31 H31A 107.7 . . ?
C30 C31 H31B 107.7 . . ?
C32 C31 H31B 107.7 . . ?
H31A C31 H31B 107.1 . . ?
C33 C32 C31 111.9(4) . . ?
C33 C32 P2 118.5(3) . . ?
C31 C32 P2 111.2(3) . . ?
C33 C32 H32 104.6 . . ?
C31 C32 H32 104.6 . . ?
P2 C32 H32 104.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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
Pd1 P1 2.2671(11) . ?
Pd1 P2 2.2757(11) . ?
Pd1 Cl2 2.3608(10) . ?
Pd1 Cl1 2.3620(11) . ?
P1 C1 1.818(5) . ?
P1 C8 1.819(4) . ?
P1 C30 1.851(5) . ?
P2 C22 1.822(4) . ?
P2 C15 1.827(4) . ?
P2 C32 1.857(4) . ?
O1 C6 1.367(6) . ?
O1 C7 1.394(7) . ?
O2 C13 1.373(6) . ?
O2 C14 1.420(5) . ?
O3 C20 1.349(6) . ?
O3 C21 1.445(5) . ?
O4 C27 1.362(6) . ?
O4 C28 1.407(6) . ?
C1 C6 1.386(7) . ?
C1 C2 1.394(6) . ?
C2 C3 1.384(7) . ?
C2 H2 0.93 . ?
C3 C4 1.376(8) . ?
C3 H3 0.93 . ?
C4 C5 1.381(8) . ?
C4 H4 0.93 . ?
C5 C6 1.372(7) . ?
C5 H5 0.93 . ?
C7 H7A 0.7463 . ?
C7 H7B 0.7463 . ?
C7 H7C 0.7463 . ?
C8 C9 1.382(6) . ?
C8 C13 1.402(6) . ?
C9 C10 1.373(7) . ?
C9 H9 0.93 . ?
C10 C11 1.365(7) . ?
C10 H10 0.93 . ?
C11 C12 1.368(8) . ?
C11 H11 0.93 . ?
C12 C13 1.375(7) . ?
C12 H12 0.93 . ?
C14 H14A 0.9856 . ?
C14 H14B 0.9856 . ?
C14 H14C 0.9856 . ?
C15 C16 1.392(7) . ?
C15 C20 1.412(6) . ?
C16 C17 1.353(7) . ?
C16 H16 0.93 . ?
C17 C18 1.375(8) . ?
C17 H17 0.93 . ?
C18 C19 1.401(8) . ?
C18 H18 0.93 . ?
C19 C20 1.395(7) . ?
C19 H19 0.93 . ?
C21 H21A 0.9829 . ?
C21 H21B 0.9829 . ?
C21 H21C 0.9829 . ?
C22 C23 1.396(6) . ?
C22 C27 1.398(6) . ?
C23 C24 1.377(6) . ?
C23 H23 0.93 . ?
C24 C25 1.368(8) . ?
C24 H24 0.93 . ?
C25 C26 1.371(7) . ?
C25 H25 0.93 . ?
C26 C27 1.362(7) . ?
C26 H26 0.93 . ?
C28 H28A 0.9225 . ?
C28 H28B 0.9225 . ?
C28 H28C 0.9225 . ?
C29 C30 1.527(6) . ?
C29 H29A 0.8628 . ?
C29 H29B 0.8628 . ?
C29 H29C 0.8628 . ?
C30 C31 1.521(7) . ?
C30 H30 0.98 . ?
C31 C32 1.542(7) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 C33 1.527(6) . ?
C32 H32 0.98 . ?
C33 H33A 0.894 . ?
C33 H33B 0.894 . ?
C33 H33C 0.894 . ?
