#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/42/1504271.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_1504271
loop_
_publ_author_name
'Zhu, Zhi-Bin'
'Shi, Min'
_publ_section_title
;
 Palladium(II) acetate catalyzed tandem cycloisomerization and oxidation
 of arylvinylcyclopropenes using p-benzoquinone as oxidant and
 pro-nucleophile.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5278
_journal_page_last               5281
_journal_paper_doi               10.1021/ol902233r
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C36 H37 Cl O5'
_chemical_formula_weight         585.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   30.1433(15)
_cell_length_b                   30.1433(15)
_cell_length_c                   18.809(3)
_cell_measurement_reflns_used    3016
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.812
_cell_measurement_theta_min      4.681
_cell_volume                     14801(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1425
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26262
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70913
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5580
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.369
_exptl_crystal_size_min          0.203
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6127
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0815
_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)+(0.1657P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.2811
_reflns_number_gt                2770
_reflns_number_total             6127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol902233r_si_002.cif
_cod_data_source_block           cd29189
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        14801(2)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1504271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cl Cl 0.12429(7) 0.10978(5) 0.32412(10) 0.1359(7) Uani 1 1 d .
O1 O 0.32717(11) 0.39705(10) 0.43681(13) 0.0674(8) Uani 1 1 d .
O2 O 0.48820(18) 0.3612(2) 0.3996(3) 0.1351(16) Uani 1 1 d .
H2 H 0.5120 0.3812 0.4248 0.15(8) Uiso 1 1 calc R
O3 O 0.0107(3) 0.1413(3) 0.1499(3) 0.197(2) Uiso 1 1 d D
O4 O -0.0121(4) 0.1629(4) 0.0666(6) 0.215(5) Uiso 1 1 d D
O5 O 0.3333 0.6667 0.2077(15) 0.31(2) Uiso 1 3 d SD
O6 O 1.0000 1.0000 1.0000 0.21(4) Uiso 1 6 d SD
C1 C 0.27451(15) 0.35581(16) 0.4360(2) 0.0645(11) Uani 1 1 d .
C2 C 0.25524(13) 0.33621(14) 0.36018(18) 0.0538(9) Uani 1 1 d .
C3 C 0.26125(13) 0.36470(13) 0.30120(19) 0.0522(9) Uani 1 1 d .
C4 C 0.23653(13) 0.34127(14) 0.23460(18) 0.0501(9) Uani 1 1 d .
H4 H 0.2178 0.3061 0.2271 0.045(9) Uiso 1 1 calc R
C5 C 0.24375(13) 0.37625(14) 0.18483(18) 0.0525(9) Uani 1 1 d .
C6 C 0.27690(14) 0.42707(15) 0.2152(2) 0.0565(10) Uani 1 1 d .
C7 C 0.28829(14) 0.42094(14) 0.2870(2) 0.0558(9) Uani 1 1 d .
C8 C 0.31924(16) 0.46361(16) 0.3263(2) 0.0732(12) Uani 1 1 d .
H8 H 0.3270 0.4603 0.3732 0.075(13) Uiso 1 1 calc R
C9 C 0.33917(17) 0.51202(18) 0.2960(3) 0.0839(14) Uani 1 1 d .
H9 H 0.3592 0.5410 0.3233 0.102(16) Uiso 1 1 calc R
C10 C 0.32959(18) 0.51731(18) 0.2269(3) 0.0851(14) Uani 1 1 d .
H10 H 0.3445 0.5498 0.2069 0.086(14) Uiso 1 1 calc R
C11 C 0.29798(17) 0.47493(17) 0.1858(2) 0.0718(12) Uani 1 1 d .
H11 H 0.2912 0.4790 0.1387 0.061(11) Uiso 1 1 calc R
C12 C 0.22070(14) 0.36486(15) 0.11318(19) 0.0554(9) Uani 1 1 d .
C13 C 0.21776(16) 0.32433(16) 0.0745(2) 0.0694(11) Uani 1 1 d .
H13 H 0.2320 0.3056 0.0930 0.074(13) Uiso 1 1 calc R
C14 C 0.19390(19) 0.3113(2) 0.0089(3) 0.0920(15) Uani 1 1 d .
H14 H 0.1919 0.2839 -0.0166 0.101(16) Uiso 1 1 calc R
C15 C 0.17307(19) 0.3396(2) -0.0183(3) 0.0950(16) Uani 1 1 d .
H15 H 0.1569 0.3312 -0.0623 0.083(13) Uiso 1 1 calc R
C16 C 0.17613(17) 0.3796(2) 0.0190(3) 0.0852(14) Uani 1 1 d .
H16 H 0.1623 0.3985 0.0001 0.080(13) Uiso 1 1 calc R
C17 C 0.19938(15) 0.39224(18) 0.0841(2) 0.0669(11) Uani 1 1 d .
H17 H 0.2009 0.4196 0.1092 0.094(16) Uiso 1 1 calc R
C18 C 0.22271(14) 0.27950(14) 0.35207(17) 0.0520(9) Uani 1 1 d .
C19 C 0.24347(17) 0.24996(17) 0.3317(2) 0.0657(11) Uani 1 1 d .
H19 H 0.2786 0.2656 0.3238 0.065(11) Uiso 1 1 calc R
C20 C 0.2139(2) 0.19811(18) 0.3226(2) 0.0746(12) Uani 1 1 d .
H20 H 0.2285 0.1787 0.3085 0.104(16) Uiso 1 1 calc R
C21 C 0.1628(2) 0.17548(16) 0.3346(2) 0.0765(12) Uani 1 1 d .
C22 C 0.14015(18) 0.20306(17) 0.3547(2) 0.0779(13) Uani 1 1 d .
H22 H 0.1050 0.1871 0.3623 0.087(14) Uiso 1 1 calc R
C23 C 0.17100(15) 0.25560(15) 0.3636(2) 0.0663(11) Uani 1 1 d .
H23 H 0.1563 0.2749 0.3777 0.100(15) Uiso 1 1 calc R
C24 C 0.36589(15) 0.38548(15) 0.4265(2) 0.0600(10) Uani 1 1 d .
C25 C 0.3958(2) 0.3882(2) 0.4821(2) 0.0943(16) Uani 1 1 d .
H25 H 0.3887 0.3957 0.5272 0.107(17) Uiso 1 1 calc R
C26 C 0.4367(2) 0.3801(2) 0.4729(3) 0.1033(18) Uani 1 1 d .
H26 H 0.4569 0.3821 0.5116 0.104(16) Uiso 1 1 calc R
C27 C 0.44730(18) 0.3692(2) 0.4081(3) 0.0872(14) Uani 1 1 d .
C28 C 0.41775(16) 0.36669(16) 0.3508(2) 0.0731(12) Uani 1 1 d .
H28 H 0.4253 0.3595 0.3058 0.102(17) Uiso 1 1 calc R
C29 C 0.37740(16) 0.37474(16) 0.3598(2) 0.0685(11) Uani 1 1 d .
H29 H 0.3575 0.3730 0.3209 0.053(10) Uiso 1 1 calc R
C30 C 0.2697(2) 0.31342(18) 0.4856(2) 0.0816(14) Uani 1 1 d .
H30A H 0.2860 0.2963 0.4642 0.103(17) Uiso 1 1 calc R
H30B H 0.2342 0.2892 0.4935 0.100(16) Uiso 1 1 calc R
H30C H 0.2860 0.3281 0.5301 0.076(12) Uiso 1 1 calc R
C31 C 0.2439(2) 0.3795(2) 0.4657(2) 0.0867(15) Uani 1 1 d .
H31A H 0.2561 0.3927 0.5125 0.102(16) Uiso 1 1 calc R
H31B H 0.2083 0.3538 0.4681 0.118(19) Uiso 1 1 calc R
H31C H 0.2480 0.4068 0.4352 0.085(15) Uiso 1 1 calc R
C32 C 0.0572(4) 0.1673(5) 0.1037(6) 0.213(5) Uiso 1 1 d D
H32A H 0.0670 0.2027 0.0941 0.304 Uiso 1 1 calc R
H32B H 0.0526 0.1493 0.0591 0.304 Uiso 1 1 calc R
C33 C 0.0953(5) 0.1633(6) 0.1516(6) 0.229(6) Uiso 1 1 d D
H33A H 0.0886 0.1679 0.2002 0.318 Uiso 1 1 calc R
H33B H 0.1294 0.1892 0.1390 0.318 Uiso 1 1 calc R
H33C H 0.0920 0.1301 0.1462 0.318 Uiso 1 1 calc R
C34 C -0.0374(6) 0.1292(7) 0.1266(8) 0.207(7) Uiso 1 1 d D
C35 C -0.0741(4) 0.1300(4) 0.1688(5) 0.206(4) Uiso 1 1 d D
H35A H -0.0701 0.1636 0.1680 0.308 Uiso 1 1 calc R
H35B H -0.0705 0.1213 0.2167 0.308 Uiso 1 1 calc R
H35C H -0.1075 0.1056 0.1512 0.308 Uiso 1 1 calc R
C36 C 0.3333 0.6667 0.2902(17) 0.32(2) Uiso 1 3 d SD
C37 C 1.0000 1.0000 0.9209(11) 0.38(5) Uiso 1 3 d SD
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'
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'
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
C24 O1 C1 118.8(3) . .
C27 O2 H2 109.5 . .
C34 O3 C32 122.7(9) . .
O5 O5 C36 179.995(5) 13_565 .
C37 O6 C37 180.00(3) . 10_777
O1 C1 C31 104.8(3) . .
O1 C1 C30 108.4(3) . .
C31 C1 C30 110.0(4) . .
O1 C1 C2 112.3(3) . .
C31 C1 C2 108.5(3) . .
C30 C1 C2 112.5(3) . .
C3 C2 C18 116.4(3) . .
C3 C2 C1 127.4(3) . .
C18 C2 C1 116.0(3) . .
C2 C3 C4 121.6(3) . .
C2 C3 C7 133.5(3) . .
C4 C3 C7 104.8(3) . .
C5 C4 C3 112.2(3) . .
C5 C4 H4 123.9 . .
C3 C4 H4 123.9 . .
C4 C5 C6 107.9(3) . .
C4 C5 C12 125.5(3) . .
C6 C5 C12 126.5(3) . .
C11 C6 C7 120.2(4) . .
C11 C6 C5 131.3(4) . .
C7 C6 C5 108.4(3) . .
C8 C7 C6 118.9(4) . .
C8 C7 C3 134.5(4) . .
C6 C7 C3 106.6(3) . .
C7 C8 C9 119.9(4) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C10 C9 C8 120.6(5) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C11 121.0(4) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C6 C11 C10 119.2(4) . .
C6 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C13 C12 C17 118.2(4) . .
C13 C12 C5 119.9(3) . .
C17 C12 C5 121.8(4) . .
C14 C13 C12 120.9(4) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 119.1(5) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C16 C15 C14 120.4(5) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 120.6(5) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C16 C17 C12 120.8(4) . .
C16 C17 H17 119.6 . .
C12 C17 H17 119.6 . .
C23 C18 C19 118.1(4) . .
C23 C18 C2 120.6(3) . .
C19 C18 C2 121.3(3) . .
C20 C19 C18 121.8(4) . .
C20 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
C21 C20 C19 118.8(4) . .
C21 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
C20 C21 C22 121.8(4) . .
C20 C21 Cl 119.9(4) . .
C22 C21 Cl 118.3(4) . .
C21 C22 C23 118.3(4) . .
C21 C22 H22 120.9 . .
C23 C22 H22 120.9 . .
C18 C23 C22 121.2(4) . .
C18 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C25 C24 C29 118.5(4) . .
C25 C24 O1 119.5(4) . .
C29 C24 O1 121.8(3) . .
C24 C25 C26 121.1(5) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C27 C26 C25 119.9(5) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 119.9(5) . .
C26 C27 O2 119.4(5) . .
C28 C27 O2 120.7(5) . .
C29 C28 C27 120.2(5) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C24 120.3(4) . .
C28 C29 H29 119.8 . .
C24 C29 H29 119.8 . .
C1 C30 H30A 109.5 . .
C1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C1 C31 H31A 109.5 . .
C1 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C1 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O3 C32 C33 99.3(10) . .
O3 C32 H32A 111.9 . .
C33 C32 H32A 111.9 . .
O3 C32 H32B 111.9 . .
C33 C32 H32B 111.9 . .
H32A C32 H32B 109.6 . .
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 . .
C35 C34 O3 124.3(14) . .
C35 C34 O4 125.7(15) . .
O3 C34 O4 87.0(10) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl C21 1.735(4) .
O1 C24 1.389(5) .
O1 C1 1.446(5) .
O2 C27 1.379(6) .
O2 H2 0.8200 .
O3 C34 1.377(13) .
O3 C32 1.497(10) .
O4 C34 1.453(13) .
O5 O5 1.54(6) 13_565
O5 C36 1.553(19) .
O6 C37 1.49(2) .
O6 C37 1.49(2) 10_777
C1 C31 1.526(6) .
C1 C30 1.529(6) .
C1 C2 1.543(5) .
C2 C3 1.359(5) .
C2 C18 1.494(5) .
C3 C4 1.448(5) .
C3 C7 1.492(5) .
C4 C5 1.344(5) .
C4 H4 0.9300 .
C5 C6 1.463(5) .
C5 C12 1.476(5) .
C6 C11 1.369(5) .
C6 C7 1.429(5) .
C7 C8 1.367(5) .
C8 C9 1.392(6) .
C8 H8 0.9300 .
C9 C10 1.357(6) .
C9 H9 0.9300 .
C10 C11 1.386(6) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.386(5) .
C12 C17 1.387(5) .
C13 C14 1.383(6) .
C13 H13 0.9300 .
C14 C15 1.386(7) .
C14 H14 0.9300 .
C15 C16 1.355(7) .
C15 H15 0.9300 .
C16 C17 1.367(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C23 1.369(5) .
C18 C19 1.374(5) .
C19 C20 1.369(6) .
C19 H19 0.9300 .
C20 C21 1.356(6) .
C20 H20 0.9300 .
C21 C22 1.366(6) .
C22 C23 1.389(5) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.358(6) .
C24 C29 1.382(5) .
C25 C26 1.383(7) .
C25 H25 0.9300 .
C26 C27 1.343(7) .
C26 H26 0.9300 .
C27 C28 1.376(6) .
C28 C29 1.364(6) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.512(12) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.372(13) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
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
C24 O1 C1 C31 167.2(3)
C24 O1 C1 C30 49.7(4)
C24 O1 C1 C2 -75.3(4)
O1 C1 C2 C3 -46.3(5)
C31 C1 C2 C3 69.1(5)
C30 C1 C2 C3 -169.0(4)
O1 C1 C2 C18 139.1(3)
C31 C1 C2 C18 -105.6(4)
C30 C1 C2 C18 16.4(5)
C18 C2 C3 C4 1.2(5)
C1 C2 C3 C4 -173.4(3)
C18 C2 C3 C7 177.6(4)
C1 C2 C3 C7 2.9(6)
C2 C3 C4 C5 174.6(3)
C7 C3 C4 C5 -2.7(4)
C3 C4 C5 C6 2.6(4)
C3 C4 C5 C12 -175.6(3)
C4 C5 C6 C11 175.8(4)
C12 C5 C6 C11 -6.0(6)
C4 C5 C6 C7 -1.5(4)
C12 C5 C6 C7 176.7(3)
C11 C6 C7 C8 1.9(6)
C5 C6 C7 C8 179.6(3)
C11 C6 C7 C3 -177.8(3)
C5 C6 C7 C3 -0.1(4)
C2 C3 C7 C8 5.2(7)
C4 C3 C7 C8 -178.0(4)
C2 C3 C7 C6 -175.2(4)
C4 C3 C7 C6 1.6(4)
C6 C7 C8 C9 -0.2(6)
C3 C7 C8 C9 179.4(4)
C7 C8 C9 C10 -2.2(7)
C8 C9 C10 C11 2.9(7)
C7 C6 C11 C10 -1.3(6)
C5 C6 C11 C10 -178.4(4)
C9 C10 C11 C6 -1.1(7)
C4 C5 C12 C13 -41.3(5)
C6 C5 C12 C13 140.8(4)
C4 C5 C12 C17 135.6(4)
C6 C5 C12 C17 -42.3(5)
C17 C12 C13 C14 -0.4(6)
C5 C12 C13 C14 176.6(4)
C12 C13 C14 C15 0.4(7)
C13 C14 C15 C16 0.1(8)
C14 C15 C16 C17 -0.6(8)
C15 C16 C17 C12 0.5(7)
C13 C12 C17 C16 -0.1(6)
C5 C12 C17 C16 -177.0(4)
C3 C2 C18 C23 -89.5(4)
C1 C2 C18 C23 85.8(4)
C3 C2 C18 C19 89.3(4)
C1 C2 C18 C19 -95.4(4)
C23 C18 C19 C20 0.3(6)
C2 C18 C19 C20 -178.6(3)
C18 C19 C20 C21 -0.4(6)
C19 C20 C21 C22 0.7(7)
C19 C20 C21 Cl -179.6(3)
C20 C21 C22 C23 -0.7(7)
Cl C21 C22 C23 179.5(3)
C19 C18 C23 C22 -0.3(6)
C2 C18 C23 C22 178.6(4)
C21 C22 C23 C18 0.5(7)
C1 O1 C24 C25 -107.8(4)
C1 O1 C24 C29 76.9(4)
C29 C24 C25 C26 -0.5(7)
O1 C24 C25 C26 -176.0(5)
C24 C25 C26 C27 -0.1(9)
C25 C26 C27 C28 0.7(8)
C25 C26 C27 O2 180.0(5)
C26 C27 C28 C29 -0.7(7)
O2 C27 C28 C29 -179.9(5)
C27 C28 C29 C24 0.0(6)
C25 C24 C29 C28 0.6(6)
O1 C24 C29 C28 175.9(4)
C34 O3 C32 C33 -171.8(12)
C32 O3 C34 C35 -146.0(14)
C32 O3 C34 O4 -13.9(16)
