#------------------------------------------------------------------------------
#$Date: 2020-12-16 03:51:19 +0200 (Wed, 16 Dec 2020) $
#$Revision: 259914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/76/7127605.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_7127605
loop_
_publ_author_name
'Manikandan, Palani'
'Karunakaran, Jayachandran'
'Varathan, Elumalai'
'Schreckenbach, Georg'
'Mohanakrishnan, Arasambattu K.'
_publ_section_title
;
 Diels-Alder reaction of tetraarylcyclopentadienones with
 benzo[b]thiophene S,S-dioxides: an unprecedented de-oxygenation vs.
 sulfur dioxide extrusion.
;
_journal_issue                   97
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15317
_journal_page_last               15320
_journal_paper_doi               10.1039/d0cc05842d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C36 H26 O2'
_chemical_formula_sum            'C36 H26 O2'
_chemical_formula_weight         490.57
_chemical_name_systematic
; 
7,10-bis(4-methoxyphenyl)-8-phenylfluoranthene
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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
_audit_update_record
;
2019-10-21 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                108.867(2)
_cell_angle_beta                 105.293(3)
_cell_angle_gamma                99.814(4)
_cell_formula_units_Z            2
_cell_length_a                   10.4170(3)
_cell_length_b                   11.3442(4)
_cell_length_c                   12.5770(4)
_cell_measurement_reflns_used    5383
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      1.98
_cell_volume                     1302.26(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa ApexII CCD diffractometer'
_diffrn_measurement_method       'ω & φ 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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26328
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethyl acetate'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0466
_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)+(0.0697P)²+0.1956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                3166
_reflns_number_total             5383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc05842d2.cif
_cod_data_source_block           Final
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1302.26(7)
_cod_database_code               7127605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
C1 C 1.4461(2) 0.7002(2) 0.25072(18) 0.0534(6) Uani 1 1 d . . .
H1 H 1.5334 0.6987 0.2929 0.064 Uiso 1 1 calc R . .
C2 C 1.3335(2) 0.6543(2) 0.27683(19) 0.0589(6) Uani 1 1 d . . .
H2 H 1.3457 0.6203 0.3357 0.071 Uiso 1 1 calc R . .
C3 C 1.1985(2) 0.6567(2) 0.21757(17) 0.0506(5) Uani 1 1 d . . .
H3 H 1.1235 0.6243 0.2370 0.061 Uiso 1 1 calc R . .
C4 C 1.18000(18) 0.70704(19) 0.13163(16) 0.0393(5) Uani 1 1 d . . .
C5 C 1.29691(18) 0.75009(18) 0.10188(16) 0.0384(4) Uani 1 1 d . . .
C6 C 1.43130(19) 0.74998(19) 0.16033(17) 0.0431(5) Uani 1 1 d . . .
C7 C 1.5359(2) 0.7976(2) 0.12047(19) 0.0502(5) Uani 1 1 d . . .
H7 H 1.6272 0.8000 0.1562 0.060 Uiso 1 1 calc R . .
C8 C 1.5029(2) 0.8399(2) 0.0295(2) 0.0517(6) Uani 1 1 d . . .
H8 H 1.5739 0.8733 0.0063 0.062 Uiso 1 1 calc R . .
C9 C 1.36615(19) 0.83552(19) -0.03097(19) 0.0451(5) Uani 1 1 d . . .
H9 H 1.3471 0.8637 -0.0936 0.054 Uiso 1 1 calc R . .
C10 C 1.26155(18) 0.78851(18) 0.00491(16) 0.0378(4) Uani 1 1 d . . .
C11 C 1.10954(17) 0.76956(18) -0.03101(16) 0.0368(4) Uani 1 1 d . . .
C12 C 1.02049(18) 0.78706(18) -0.12539(16) 0.0383(4) Uani 1 1 d . . .
C13 C 0.88095(18) 0.77218(19) -0.13211(16) 0.0388(5) Uani 1 1 d . . .
C14 C 0.83705(18) 0.73616(19) -0.04918(16) 0.0402(5) Uani 1 1 d . . .
H14 H 0.7451 0.7287 -0.0543 0.048 Uiso 1 1 calc R . .
C15 C 0.92282(18) 0.71047(18) 0.04150(16) 0.0365(4) Uani 1 1 d . . .
C16 C 1.06148(18) 0.72698(18) 0.05015(16) 0.0374(4) Uani 1 1 d . . .
C17 C 0.86222(18) 0.66454(18) 0.12012(16) 0.0362(4) Uani 1 1 d . . .
C18 C 0.74347(19) 0.56124(19) 0.07059(17) 0.0425(5) Uani 1 1 d . . .
H18 H 0.7026 0.5222 -0.0122 0.051 Uiso 1 1 calc R . .
C19 C 0.6836(2) 0.5141(2) 0.13986(18) 0.0467(5) Uani 1 1 d . . .
H19 H 0.6040 0.4444 0.1040 0.056 Uiso 1 1 calc R . .
C20 C 0.7430(2) 0.5714(2) 0.26241(18) 0.0426(5) Uani 1 1 d . . .
C21 C 0.8596(2) 0.6771(2) 0.31471(17) 0.0483(5) Uani 1 1 d . . .
H21 H 0.8984 0.7175 0.3976 0.058 Uiso 1 1 calc R . .
C22 C 0.91797(19) 0.7224(2) 0.24423(16) 0.0443(5) Uani 1 1 d . . .
H22 H 0.9964 0.7933 0.2804 0.053 Uiso 1 1 calc R . .
C23 C 1.07057(18) 0.81235(19) -0.21857(16) 0.0397(5) Uani 1 1 d . . .
C24 C 1.0857(2) 0.9287(2) -0.23236(18) 0.0488(5) Uani 1 1 d . . .
H24 H 1.0636 0.9960 -0.1817 0.059 Uiso 1 1 calc R . .
C25 C 1.1334(2) 0.9477(2) -0.32053(19) 0.0547(6) Uani 1 1 d . . .
H25 H 1.1437 1.0275 -0.3279 0.066 Uiso 1 1 calc R . .
C26 C 1.1654(2) 0.8488(2) -0.39702(18) 0.0526(6) Uani 1 1 d . . .
C27 C 1.1501(2) 0.7319(2) -0.38482(19) 0.0583(6) Uani 1 1 d . . .
H27 H 1.1712 0.6645 -0.4363 0.070 Uiso 1 1 calc R . .
C28 C 1.1037(2) 0.7137(2) -0.29722(19) 0.0531(6) Uani 1 1 d . . .
H28 H 1.0942 0.6339 -0.2901 0.064 Uiso 1 1 calc R . .
C29 C 0.77667(18) 0.79408(19) -0.22549(16) 0.0399(5) Uani 1 1 d . . .
C30 C 0.7043(2) 0.8829(2) -0.19101(18) 0.0483(5) Uani 1 1 d . . .
H30 H 0.7262 0.9323 -0.1102 0.058 Uiso 1 1 calc R . .
C31 C 0.6002(2) 0.8994(2) -0.2745(2) 0.0559(6) Uani 1 1 d . . .
H31 H 0.5527 0.9593 -0.2496 0.067 Uiso 1 1 calc R . .
C32 C 0.5671(2) 0.8276(2) -0.3939(2) 0.0567(6) Uani 1 1 d . . .
H32 H 0.4964 0.8378 -0.4502 0.068 Uiso 1 1 calc R . .
C33 C 0.6386(2) 0.7407(2) -0.42952(19) 0.0571(6) Uani 1 1 d . . .
H33 H 0.6171 0.6927 -0.5106 0.068 Uiso 1 1 calc R . .
C34 C 0.7425(2) 0.7233(2) -0.34676(18) 0.0503(5) Uani 1 1 d . . .
H34 H 0.7900 0.6636 -0.3726 0.060 Uiso 1 1 calc R . .
C35 C 1.2401(3) 0.9765(3) -0.4996(3) 0.1006(11) Uani 1 1 d . . .
H35A H 1.1587 1.0067 -0.5086 0.151 Uiso 1 1 calc R . .
H35B H 1.2670 0.9662 -0.5687 0.151 Uiso 1 1 calc R . .
H35C H 1.3141 1.0386 -0.4296 0.151 Uiso 1 1 calc R . .
C36 C 0.5753(3) 0.4220(3) 0.2905(2) 0.0748(7) Uani 1 1 d . . .
H36A H 0.4987 0.4401 0.2429 0.112 Uiso 1 1 calc R . .
H36B H 0.5523 0.4046 0.3540 0.112 Uiso 1 1 calc R . .
H36C H 0.5948 0.3477 0.2413 0.112 Uiso 1 1 calc R . .
O1 O 0.69467(16) 0.53167(15) 0.34002(13) 0.0610(4) Uani 1 1 d . . .
O2 O 1.21128(17) 0.85606(19) -0.48772(14) 0.0761(5) Uani 1 1 d . . .
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'
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
C2 C1 C6 120.52(18) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C1 C2 C3 122.4(2) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 119.06(19) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 118.17(17) . . ?
C3 C4 C16 136.45(17) . . ?
C5 C4 C16 105.33(15) . . ?
C6 C5 C10 123.98(17) . . ?
C6 C5 C4 123.56(18) . . ?
C10 C5 C4 112.43(16) . . ?
C5 C6 C1 116.24(18) . . ?
C5 C6 C7 116.22(18) . . ?
C1 C6 C7 127.53(18) . . ?
C8 C7 C6 119.97(18) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 123.04(19) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C10 C9 C8 118.44(19) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C5 118.24(16) . . ?
C9 C10 C11 135.85(17) . . ?
C5 C10 C11 105.88(15) . . ?
C12 C11 C16 122.26(15) . . ?
C12 C11 C10 129.74(16) . . ?
C16 C11 C10 108.00(15) . . ?
C11 C12 C13 117.31(16) . . ?
C11 C12 C23 120.51(15) . . ?
C13 C12 C23 122.08(16) . . ?
C14 C13 C12 119.57(16) . . ?
C14 C13 C29 117.84(15) . . ?
C12 C13 C29 122.59(16) . . ?
C13 C14 C15 123.86(16) . . ?
C13 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?
C16 C15 C14 117.01(16) . . ?
C16 C15 C17 123.91(16) . . ?
C14 C15 C17 119.06(15) . . ?
C15 C16 C11 119.76(16) . . ?
C15 C16 C4 132.14(17) . . ?
C11 C16 C4 108.10(15) . . ?
C18 C17 C22 117.09(17) . . ?
C18 C17 C15 120.04(16) . . ?
C22 C17 C15 122.85(17) . . ?
C19 C18 C17 122.29(18) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 119.30(19) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
O1 C20 C19 124.56(18) . . ?
O1 C20 C21 115.66(17) . . ?
C19 C20 C21 119.78(18) . . ?
C22 C21 C20 120.06(18) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 121.43(18) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C24 C23 C28 117.40(18) . . ?
C24 C23 C12 123.45(17) . . ?
C28 C23 C12 119.15(17) . . ?
C23 C24 C25 121.3(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
O2 C26 C27 115.7(2) . . ?
O2 C26 C25 125.1(2) . . ?
C27 C26 C25 119.22(19) . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 121.5(2) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C30 C29 C34 117.85(17) . . ?
C30 C29 C13 119.45(17) . . ?
C34 C29 C13 122.59(17) . . ?
C31 C30 C29 121.21(19) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 119.48(19) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.9(2) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 120.53(19) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
O2 C35 H35A 109.5 . . ?
O2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C20 O1 C36 117.86(17) . . ?
C26 O2 C35 118.7(2) . . ?
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
C1 C2 1.365(3) . ?
C1 C6 1.410(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.416(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.420(2) . ?
C4 C16 1.484(2) . ?
C5 C6 1.399(2) . ?
C5 C10 1.405(3) . ?
C6 C7 1.411(3) . ?
C7 C8 1.365(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.411(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.484(2) . ?
C11 C12 1.394(2) . ?
C11 C16 1.425(2) . ?
C12 C13 1.411(2) . ?
C12 C23 1.489(2) . ?
C13 C14 1.388(3) . ?
C13 C29 1.493(2) . ?
C14 C15 1.396(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(2) . ?
C15 C17 1.483(2) . ?
C17 C18 1.385(3) . ?
C17 C22 1.391(2) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(3) . ?
C19 H19 0.9300 . ?
C20 O1 1.369(2) . ?
C20 C21 1.385(3) . ?
C21 C22 1.376(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.374(3) . ?
C23 C28 1.395(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(3) . ?
C25 H25 0.9300 . ?
C26 O2 1.368(2) . ?
C26 C27 1.370(3) . ?
C27 C28 1.372(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.386(3) . ?
C29 C34 1.386(3) . ?
C30 C31 1.381(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.370(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.367(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O2 1.413(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O1 1.430(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.4(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 2.6(3) . . . . ?
C2 C3 C4 C16 179.5(2) . . . . ?
C3 C4 C5 C6 -3.5(3) . . . . ?
C16 C4 C5 C6 178.70(17) . . . . ?
C3 C4 C5 C10 174.50(17) . . . . ?
C16 C4 C5 C10 -3.3(2) . . . . ?
C10 C5 C6 C1 -175.94(18) . . . . ?
C4 C5 C6 C1 1.9(3) . . . . ?
C10 C5 C6 C7 3.0(3) . . . . ?
C4 C5 C6 C7 -179.23(18) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C1 C6 C7 -178.2(2) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C1 C6 C7 C8 178.6(2) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C8 C9 C10 C5 1.4(3) . . . . ?
C8 C9 C10 C11 178.8(2) . . . . ?
C6 C5 C10 C9 -3.6(3) . . . . ?
C4 C5 C10 C9 178.34(17) . . . . ?
C6 C5 C10 C11 178.29(17) . . . . ?
C4 C5 C10 C11 0.3(2) . . . . ?
C9 C10 C11 C12 5.7(4) . . . . ?
C5 C10 C11 C12 -176.80(18) . . . . ?
C9 C10 C11 C16 -174.5(2) . . . . ?
C5 C10 C11 C16 3.0(2) . . . . ?
C16 C11 C12 C13 5.5(3) . . . . ?
C10 C11 C12 C13 -174.67(18) . . . . ?
C16 C11 C12 C23 -170.81(17) . . . . ?
C10 C11 C12 C23 9.0(3) . . . . ?
C11 C12 C13 C14 -2.6(3) . . . . ?
C23 C12 C13 C14 173.70(17) . . . . ?
C11 C12 C13 C29 177.21(17) . . . . ?
C23 C12 C13 C29 -6.5(3) . . . . ?
C12 C13 C14 C15 -1.3(3) . . . . ?
C29 C13 C14 C15 178.86(18) . . . . ?
C13 C14 C15 C16 2.3(3) . . . . ?
C13 C14 C15 C17 -176.09(17) . . . . ?
C14 C15 C16 C11 0.6(3) . . . . ?
C17 C15 C16 C11 178.92(16) . . . . ?
C14 C15 C16 C4 -178.67(19) . . . . ?
C17 C15 C16 C4 -0.3(3) . . . . ?
C12 C11 C16 C15 -4.6(3) . . . . ?
C10 C11 C16 C15 175.55(17) . . . . ?
C12 C11 C16 C4 174.80(17) . . . . ?
C10 C11 C16 C4 -5.0(2) . . . . ?
C3 C4 C16 C15 7.2(4) . . . . ?
C5 C4 C16 C15 -175.6(2) . . . . ?
C3 C4 C16 C11 -172.1(2) . . . . ?
C5 C4 C16 C11 5.1(2) . . . . ?
C16 C15 C17 C18 -128.0(2) . . . . ?
C14 C15 C17 C18 50.3(2) . . . . ?
C16 C15 C17 C22 53.2(3) . . . . ?
C14 C15 C17 C22 -128.5(2) . . . . ?
C22 C17 C18 C19 -1.7(3) . . . . ?
C15 C17 C18 C19 179.48(17) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 O1 -178.67(17) . . . . ?
C18 C19 C20 C21 1.6(3) . . . . ?
O1 C20 C21 C22 178.46(17) . . . . ?
C19 C20 C21 C22 -1.8(3) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C18 C17 C22 C21 1.5(3) . . . . ?
C15 C17 C22 C21 -179.72(17) . . . . ?
C11 C12 C23 C24 -111.9(2) . . . . ?
C13 C12 C23 C24 71.9(3) . . . . ?
C11 C12 C23 C28 68.4(2) . . . . ?
C13 C12 C23 C28 -107.7(2) . . . . ?
C28 C23 C24 C25 -0.6(3) . . . . ?
C12 C23 C24 C25 179.75(17) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 O2 179.09(18) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
O2 C26 C27 C28 -179.54(18) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C26 C27 C28 C23 0.2(3) . . . . ?
C24 C23 C28 C27 0.2(3) . . . . ?
C12 C23 C28 C27 179.87(18) . . . . ?
C14 C13 C29 C30 55.9(3) . . . . ?
C12 C13 C29 C30 -123.9(2) . . . . ?
C14 C13 C29 C34 -120.1(2) . . . . ?
C12 C13 C29 C34 60.0(3) . . . . ?
C34 C29 C30 C31 0.8(3) . . . . ?
C13 C29 C30 C31 -175.44(19) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C32 C33 C34 C29 -0.2(3) . . . . ?
C30 C29 C34 C33 -0.6(3) . . . . ?
C13 C29 C34 C33 175.49(19) . . . . ?
C19 C20 O1 C36 0.9(3) . . . . ?
C21 C20 O1 C36 -179.37(19) . . . . ?
C27 C26 O2 C35 -175.0(2) . . . . ?
C25 C26 O2 C35 5.7(3) . . . . ?
