#------------------------------------------------------------------------------
#$Date: 2019-11-25 11:46:44 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/03/4130320.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_4130320
loop_
_publ_author_name
'Golder, Matthew R.'
'Colwell, Curtis E.'
'Wong, Bryan M.'
'Zakharov, Lev N.'
'Zhen, Jingxin'
'Jasti, Ramesh'
_publ_section_title
;
 Iterative Reductive Aromatization/Ring-Closing Metathesis Strategy toward
 the Synthesis of Strained Aromatic Belts.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6577
_journal_page_last               6582
_journal_paper_doi               10.1021/jacs.6b02240
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C60 H48 O2'
_chemical_formula_weight         800.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 110.381(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3012(7)
_cell_length_b                   9.9339(5)
_cell_length_c                   17.0395(6)
_cell_measurement_reflns_used    1805
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      60.32
_cell_measurement_theta_min      3.54
_cell_volume                     2110.53(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11828
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.642
_diffrn_reflns_theta_min         3.545
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.1024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.3200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3416
_refine_ls_wR_factor_ref         0.4100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2234
_reflns_number_total             3706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b02240_si_002.cif
_cod_data_source_block           cu_jasti32_0m_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4130320
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.945
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.0580(9) 0.4536(5) -0.2068(4) 0.153(3) Uani 1 1 d D . .
C2 C 0.1166(9) 0.3707(6) -0.2406(4) 0.168(4) Uani 1 1 d D . .
H2A H 0.0885 0.3494 -0.2986 0.201 Uiso 1 1 calc R U .
C3 C 0.2130(8) 0.3196(8) -0.1927(4) 0.160(4) Uani 1 1 d D . .
H3A H 0.2500 0.2608 -0.2173 0.192 Uiso 1 1 calc R U .
C4 C 0.2590(7) 0.3523(8) -0.1072(4) 0.155(3) Uani 1 1 d D . .
C5 C 0.2120(9) 0.4583(7) -0.0794(5) 0.176(4) Uani 1 1 d D . .
C6 C 0.1124(9) 0.5085(6) -0.1294(4) 0.178(5) Uani 1 1 d D . .
H6A H 0.0815 0.5815 -0.1097 0.213 Uiso 1 1 calc R U .
C7 C 0.3323(6) 0.2563(9) -0.0464(5) 0.156(3) Uani 1 1 d D . .
C8 C 0.3794(7) 0.2834(9) 0.0411(5) 0.166(3) Uani 1 1 d D . .
C9 C 0.3643(17) 0.4092(17) 0.0607(14) 0.145(11) Uani 0.25 1 d D . P
H9A H 0.4015 0.4453 0.1147 0.174 Uiso 0.25 1 calc R U P
C10 C 0.291(2) 0.485(2) -0.0015(11) 0.159(14) Uani 0.25 1 d D . P
H10A H 0.2964 0.5784 0.0118 0.191 Uiso 0.25 1 calc R U P
C11 C 0.3380(6) 0.1198(9) -0.0656(5) 0.151(3) Uani 1 1 d D . .
H11A H 0.3174 0.0955 -0.1230 0.181 Uiso 1 1 calc R U .
C12 C 0.3719(4) 0.0172(8) -0.0062(4) 0.134(2) Uani 1 1 d D . .
C13 C 0.4009(3) 0.0492(7) 0.0790(4) 0.124(2) Uani 1 1 d D . .
C14 C 0.4082(5) 0.1860(9) 0.1023(5) 0.157(3) Uani 1 1 d D . .
C15 C 0.4027(3) -0.0576(8) 0.1390(4) 0.128(2) Uani 1 1 d D . .
C16 C 0.4057(6) -0.1955(9) 0.1196(4) 0.151(3) Uani 1 1 d D . .
C17 C 0.3988(11) -0.2368(17) 0.0361(10) 0.108(7) Uani 0.25 1 d D . P
H17A H 0.3976 -0.3290 0.0210 0.129 Uiso 0.25 1 calc R U P
C18 C 0.3939(12) -0.1326(16) -0.0212(10) 0.102(6) Uani 0.25 1 d D . P
H18A H 0.4046 -0.1552 -0.0719 0.122 Uiso 0.25 1 calc R U P
C19 C 0.3814(4) -0.0236(9) 0.2110(4) 0.142(3) Uani 1 1 d D . .
C20 C 0.3992(13) 0.1205(19) 0.2391(12) 0.145(12) Uani 0.25 1 d D . P
H20A H 0.4071 0.1421 0.2953 0.174 Uiso 0.25 1 calc R U P
C21 C 0.4045(12) 0.227(2) 0.1836(11) 0.117(8) Uani 0.25 1 d D . P
H21A H 0.4056 0.3186 0.1989 0.141 Uiso 0.25 1 calc R U P
C22 C 0.3765(6) -0.2901(8) 0.1645(5) 0.155(3) Uani 1 1 d D . .
C23 C 0.3344(6) -0.2597(8) 0.2267(3) 0.147(3) Uani 1 1 d D . .
C24 C 0.3494(6) -0.1226(9) 0.2532(4) 0.149(3) Uani 1 1 d D . .
H24A H 0.3364 -0.0985 0.3028 0.179 Uiso 1 1 calc R U .
C25 C 0.2623(7) -0.3512(7) 0.2500(3) 0.155(3) Uani 1 1 d D . .
C26 C 0.2153(9) -0.4623(7) 0.1985(4) 0.170(4) Uani 1 1 d D . .
C27 C 0.2865(19) -0.493(2) 0.1579(12) 0.145(12) Uani 0.25 1 d D . P
H27A H 0.2894 -0.5858 0.1455 0.174 Uiso 0.25 1 calc R U P
C28 C 0.3538(19) -0.4122(18) 0.1325(16) 0.157(12) Uani 0.25 1 d D . P
H28A H 0.3833 -0.4440 0.0925 0.188 Uiso 0.25 1 calc R U P
C29 C 0.2148(8) -0.3139(8) 0.3070(3) 0.155(3) Uani 1 1 d D . .
H29A H 0.2509 -0.2522 0.3503 0.186 Uiso 1 1 calc R U .
C30 C 0.1174(8) -0.3637(6) 0.3028(3) 0.154(4) Uani 1 1 d D . .
H30A H 0.0876 -0.3375 0.3437 0.185 Uiso 1 1 calc R U .
C31 C 0.0613(9) -0.4518(5) 0.2399(3) 0.158(4) Uani 1 1 d D . .
C32 C 0.1172(10) -0.5114(6) 0.1942(4) 0.171(5) Uani 1 1 d D . .
H32A H 0.0874 -0.5868 0.1596 0.205 Uiso 1 1 calc R U .
O1S O 0.9998(3) 0.7191(3) 0.45428(15) 0.1028(11) Uani 1 1 d . . .
C1S C 0.9112(5) 0.7171(7) 0.4795(3) 0.131(2) Uani 1 1 d . . .
H1SA H 0.8515 0.6671 0.4384 0.157 Uiso 1 1 calc R U .
H1SB H 0.8867 0.8100 0.4838 0.157 Uiso 1 1 calc R U .
C2S C 0.9446(5) 0.6489(5) 0.5633(3) 0.1067(15) Uani 1 1 d . . .
H2SA H 0.9181 0.6994 0.6023 0.128 Uiso 1 1 calc R U .
H2SB H 0.9162 0.5560 0.5578 0.128 Uiso 1 1 calc R U .
C3S C 1.0618(5) 0.6480(5) 0.5934(2) 0.1103(15) Uani 1 1 d . . .
H3SA H 1.0895 0.5546 0.6008 0.132 Uiso 1 1 calc R U .
H3SB H 1.0915 0.6960 0.6475 0.132 Uiso 1 1 calc R U .
C4S C 1.0915(5) 0.7190(6) 0.5267(3) 0.125(2) Uani 1 1 d . . .
H4SA H 1.1145 0.8124 0.5442 0.150 Uiso 1 1 calc R U .
H4SB H 1.1510 0.6714 0.5163 0.150 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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_3
C6 C1 C2 116.7(10) .
C6 C1 C31 120.2(8) 3
C2 C1 C31 120.9(6) 3
C3 C2 C1 121.4(7) .
C3 C2 H2A 119.3 .
C1 C2 H2A 119.3 .
C2 C3 C4 121.1(9) .
C2 C3 H3A 119.5 .
C4 C3 H3A 119.5 .
C5 C4 C3 116.3(9) .
C5 C4 C7 120.7(6) .
C3 C4 C7 121.0(8) .
C4 C5 C6 120.5(7) .
C4 C5 C10 100.8(12) .
C6 C5 C10 138.7(12) .
C1 C6 C5 120.9(8) .
C1 C6 H6A 119.6 .
C5 C6 H6A 119.6 .
C11 C7 C8 112.8(9) .
C11 C7 C4 122.0(6) .
C8 C7 C4 123.2(8) .
C9 C8 C14 119.9(12) .
C9 C8 C7 113.0(13) .
C14 C8 C7 124.3(7) .
C8 C9 C10 116.6(17) .
C8 C9 H9A 121.7 .
C10 C9 H9A 121.7 .
C9 C10 C5 135.7(18) .
C9 C10 H10A 112.2 .
C5 C10 H10A 112.2 .
C12 C11 C7 124.5(7) .
C12 C11 H11A 117.8 .
C7 C11 H11A 117.8 .
C11 C12 C13 119.2(7) .
C11 C12 C18 127.7(8) .
C13 C12 C18 112.8(9) .
C12 C13 C14 118.5(8) .
C12 C13 C15 119.2(6) .
C14 C13 C15 121.2(6) .
C8 C14 C13 119.4(6) .
C8 C14 C21 115.6(12) .
C13 C14 C21 120.8(11) .
C19 C15 C16 118.1(8) .
C19 C15 C13 118.6(6) .
C16 C15 C13 122.3(6) .
C22 C16 C15 120.4(6) .
C22 C16 C17 115.1(10) .
C15 C16 C17 120.3(10) .
C18 C17 C16 116.3(12) .
C18 C17 H17A 121.8 .
C16 C17 H17A 121.8 .
C17 C18 C12 123.8(11) .
C17 C18 H18A 118.1 .
C12 C18 H18A 118.1 .
C24 C19 C15 119.0(7) .
C24 C19 C20 124.0(10) .
C15 C19 C20 117.0(11) .
C21 C20 C19 121.9(14) .
C21 C20 H20A 119.1 .
C19 C20 H20A 119.1 .
C20 C21 C14 116.7(16) .
C20 C21 H21A 121.6 .
C14 C21 H21A 121.6 .
C28 C22 C16 118.3(14) .
C28 C22 C23 114.7(14) .
C16 C22 C23 123.4(7) .
C22 C23 C24 113.5(9) .
C22 C23 C25 122.9(7) .
C24 C23 C25 122.5(6) .
C19 C24 C23 123.6(7) .
C19 C24 H24A 118.2 .
C23 C24 H24A 118.2 .
C29 C25 C26 115.8(9) .
C29 C25 C23 121.6(7) .
C26 C25 C23 120.3(6) .
C32 C26 C27 134.2(12) .
C32 C26 C25 121.2(7) .
C27 C26 C25 104.4(12) .
C28 C27 C26 131.3(18) .
C28 C27 H27A 114.4 .
C26 C27 H27A 114.4 .
C22 C28 C27 118.9(19) .
C22 C28 H28A 120.5 .
C27 C28 H28A 120.5 .
C30 C29 C25 121.6(8) .
C30 C29 H29A 119.2 .
C25 C29 H29A 119.2 .
C29 C30 C31 121.1(7) .
C29 C30 H30A 119.5 .
C31 C30 H30A 119.5 .
C32 C31 C30 117.1(10) .
C32 C31 C1 119.6(7) 3
C30 C31 C1 121.2(7) 3
C26 C32 C31 120.4(8) .
C26 C32 H32A 119.8 .
C31 C32 H32A 119.8 .
C1S O1S C4S 107.5(4) .
O1S C1S C2S 107.4(4) .
O1S C1S H1SA 110.2 .
C2S C1S H1SA 110.2 .
O1S C1S H1SB 110.2 .
C2S C1S H1SB 110.2 .
H1SA C1S H1SB 108.5 .
C3S C2S C1S 105.3(4) .
C3S C2S H2SA 110.7 .
C1S C2S H2SA 110.7 .
C3S C2S H2SB 110.7 .
C1S C2S H2SB 110.7 .
H2SA C2S H2SB 108.8 .
C2S C3S C4S 105.1(4) .
C2S C3S H3SA 110.7 .
C4S C3S H3SA 110.7 .
C2S C3S H3SB 110.7 .
C4S C3S H3SB 110.7 .
H3SA C3S H3SB 108.8 .
O1S C4S C3S 106.8(4) .
O1S C4S H4SA 110.4 .
C3S C4S H4SA 110.4 .
O1S C4S H4SB 110.4 .
C3S C4S H4SB 110.4 .
H4SA C4S H4SB 108.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.377(9) .
C1 C2 1.389(10) .
C1 C31 1.487(11) 3
C2 C3 1.356(11) .
C2 H2A 0.9500 .
C3 C4 1.408(9) .
C3 H3A 0.9500 .
C4 C5 1.389(10) .
C4 C7 1.494(12) .
C5 C6 1.394(12) .
C5 C10 1.405(18) .
C6 H6A 0.9500 .
C7 C11 1.404(10) .
C7 C8 1.427(10) .
C8 C9 1.326(15) .
C8 C14 1.376(11) .
C9 C10 1.385(18) .
C9 H9A 0.9500 .
C10 H10A 0.9500 .
C11 C12 1.396(9) .
C11 H11A 0.9500 .
C12 C13 1.404(8) .
C12 C18 1.554(14) .
C13 C14 1.409(9) .
C13 C15 1.468(10) .
C14 C21 1.459(15) .
C15 C19 1.394(8) .
C15 C16 1.413(9) .
C16 C22 1.351(10) .
C16 C17 1.453(15) .
C17 C18 1.409(17) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.370(10) .
C19 C20 1.503(16) .
C20 C21 1.434(18) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C28 1.321(15) .
C22 C23 1.394(9) .
C23 C24 1.427(10) .
C23 C25 1.472(11) .
C24 H24A 0.9500 .
C25 C29 1.381(9) .
C25 C26 1.412(10) .
C26 C32 1.371(11) .
C26 C27 1.387(17) .
C27 C28 1.380(18) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.365(10) .
C29 H29A 0.9500 .
C30 C31 1.383(9) .
C30 H30A 0.9500 .
C31 C32 1.383(10) .
C31 C1 1.487(11) 3
C32 H32A 0.9500 .
O1S C1S 1.388(6) .
O1S C4S 1.400(6) .
C1S C2S 1.501(7) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C3S 1.461(8) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.502(6) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
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
C6 C1 C2 C3 15.9(9) . .
C31 C1 C2 C3 -147.2(7) 3 .
C1 C2 C3 C4 -2.1(10) . .
C2 C3 C4 C5 -12.4(9) . .
C2 C3 C4 C7 151.2(7) . .
C3 C4 C5 C6 13.1(9) . .
C7 C4 C5 C6 -150.5(6) . .
C3 C4 C5 C10 -165.3(10) . .
C7 C4 C5 C10 31.0(11) . .
C2 C1 C6 C5 -15.0(9) . .
C31 C1 C6 C5 148.2(7) 3 .
C4 C5 C6 C1 0.6(10) . .
C10 C5 C6 C1 178.2(15) . .
C5 C4 C7 C11 146.6(6) . .
C3 C4 C7 C11 -16.2(9) . .
C5 C4 C7 C8 -15.9(9) . .
C3 C4 C7 C8 -178.8(6) . .
C11 C7 C8 C9 -173.3(10) . .
C4 C7 C8 C9 -9.3(12) . .
C11 C7 C8 C14 -12.2(11) . .
C4 C7 C8 C14 151.7(8) . .
C14 C8 C9 C10 -150.8(17) . .
C7 C8 C9 C10 11(2) . .
C8 C9 C10 C5 14(4) . .
C4 C5 C10 C9 -35(3) . .
C6 C5 C10 C9 147(2) . .
C8 C7 C11 C12 8.4(9) . .
C4 C7 C11 C12 -155.8(6) . .
C7 C11 C12 C13 1.3(9) . .
C7 C11 C12 C18 -171.9(8) . .
C11 C12 C13 C14 -8.2(8) . .
C18 C12 C13 C14 165.9(7) . .
C11 C12 C13 C15 160.3(5) . .
C18 C12 C13 C15 -25.6(8) . .
C9 C8 C14 C13 166.0(11) . .
C7 C8 C14 C13 6.1(13) . .
C9 C8 C14 C21 8.7(15) . .
C7 C8 C14 C21 -151.1(9) . .
C12 C13 C14 C8 4.7(10) . .
C15 C13 C14 C8 -163.6(7) . .
C12 C13 C14 C21 160.7(9) . .
C15 C13 C14 C21 -7.5(11) . .
C12 C13 C15 C19 -150.3(5) . .
C14 C13 C15 C19 17.9(7) . .
C12 C13 C15 C16 17.9(7) . .
C14 C13 C15 C16 -173.9(5) . .
C19 C15 C16 C22 7.5(9) . .
C13 C15 C16 C22 -160.8(6) . .
C19 C15 C16 C17 163.5(8) . .
C13 C15 C16 C17 -4.8(11) . .
C22 C16 C17 C18 159.8(11) . .
C15 C16 C17 C18 2.7(16) . .
C16 C17 C18 C12 -13(2) . .
C11 C12 C18 C17 -161.6(11) . .
C13 C12 C18 C17 24.9(16) . .
C16 C15 C19 C24 -9.2(8) . .
C13 C15 C19 C24 159.5(5) . .
C16 C15 C19 C20 168.6(8) . .
C13 C15 C19 C20 -22.6(10) . .
C24 C19 C20 C21 -163.1(12) . .
C15 C19 C20 C21 19.2(18) . .
C19 C20 C21 C14 -9(2) . .
C8 C14 C21 C20 160.2(12) . .
C13 C14 C21 C20 3.3(17) . .
C15 C16 C22 C28 162.8(12) . .
C17 C16 C22 C28 5.7(16) . .
C15 C16 C22 C23 5.1(11) . .
C17 C16 C22 C23 -152.0(9) . .
C28 C22 C23 C24 -173.1(12) . .
C16 C22 C23 C24 -14.7(10) . .
C28 C22 C23 C25 -5.3(14) . .
C16 C22 C23 C25 153.2(7) . .
C15 C19 C24 C23 -1.2(9) . .
C20 C19 C24 C23 -178.9(9) . .
C22 C23 C24 C19 12.8(8) . .
C25 C23 C24 C19 -155.1(6) . .
C22 C23 C25 C29 -174.7(6) . .
C24 C23 C25 C29 -7.9(9) . .
C22 C23 C25 C26 -12.9(9) . .
C24 C23 C25 C26 153.9(6) . .
C29 C25 C26 C32 12.6(9) . .
C23 C25 C26 C32 -150.2(7) . .
C29 C25 C26 C27 -170.4(10) . .
C23 C25 C26 C27 26.8(11) . .
C32 C26 C27 C28 145(2) . .
C25 C26 C27 C28 -32(3) . .
C16 C22 C28 C27 -155.1(19) . .
C23 C22 C28 C27 4(3) . .
C26 C27 C28 C22 17(4) . .
C26 C25 C29 C30 -12.3(9) . .
C23 C25 C29 C30 150.3(7) . .
C25 C29 C30 C31 -1.3(10) . .
C29 C30 C31 C32 14.8(9) . .
C29 C30 C31 C1 -148.5(7) . 3
C27 C26 C32 C31 -175.3(13) . .
C25 C26 C32 C31 0.6(10) . .
C30 C31 C32 C26 -14.3(9) . .
C1 C31 C32 C26 149.3(7) 3 .
C4S O1S C1S C2S -27.6(6) . .
O1S C1S C2S C3S 15.6(6) . .
C1S C2S C3S C4S 1.4(6) . .
C1S O1S C4S C3S 28.5(6) . .
C2S C3S C4S O1S -17.9(6) . .
