#------------------------------------------------------------------------------
#$Date: 2020-12-02 07:37:30 +0200 (Wed, 02 Dec 2020) $
#$Revision: 259461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/77/7157786.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_7157786
loop_
_publ_author_name
'Gadigennavar, Savita'
'Ranganathan, Madhav'
'Sankararaman, Sethuraman'
_publ_section_title
;
 Which isomer is it, 1,2,5,6- or 1,4,5,8-tetrasubstituted
 cycloocta-1,3,5,7-tetraene? Synthesis of symmetrically tetrasubstituted
 cycloocta-1,3,5,7-tetraene derivatives
;
_journal_issue                   45
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              9284
_journal_page_last               9291
_journal_paper_doi               10.1039/D0OB01871F
_journal_volume                  18
_journal_year                    2020
_chemical_formula_sum            'C40 H32'
_chemical_formula_weight         512.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-15 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                100.338(2)
_cell_angle_beta                 99.001(3)
_cell_angle_gamma                104.084(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4475(5)
_cell_length_b                   12.2806(5)
_cell_length_c                   12.3903(7)
_cell_measurement_reflns_used    2394
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      2.85
_cell_volume                     1483.14(13)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19603
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.888
_diffrn_reflns_theta_max         24.888
_diffrn_reflns_theta_min         1.755
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       BLock
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0080(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0521P)²+0.1937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2908
_reflns_number_total             5144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob01871f2.cif
_cod_data_source_block           wh1
_cod_database_code               7157786
_shelx_shelxl_version_number     2014/7
_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   0.984
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5670(2) 0.40278(17) 1.04660(18) 0.0480(5) Uani 1 1 d . . . . .
H1 H 0.6209 0.4733 1.0910 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4507(2) 0.34382(17) 1.08633(17) 0.0507(6) Uani 1 1 d . . . . .
H2 H 0.3843 0.3813 1.0952 0.061 Uiso 1 1 calc R U . . .
C3 C 0.4319(2) 0.23996(17) 1.11102(17) 0.0461(5) Uani 1 1 d . . . . .
C4 C 0.5396(2) 0.17982(16) 1.10912(18) 0.0448(5) Uani 1 1 d . . . . .
C5 C 0.5721(2) 0.13903(17) 1.01231(18) 0.0473(5) Uani 1 1 d . . . . .
H5 H 0.6377 0.0996 1.0161 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5141(2) 0.15103(18) 0.90204(18) 0.0482(5) Uani 1 1 d . . . . .
H6 H 0.4694 0.0837 0.8480 0.058 Uiso 1 1 calc R U . . .
C7 C 0.51992(19) 0.25142(17) 0.87205(17) 0.0438(5) Uani 1 1 d . . . . .
C8 C 0.6018(2) 0.36279(16) 0.95093(17) 0.0438(5) Uani 1 1 d . . . . .
C9 C 0.3024(2) 0.17943(19) 1.13185(17) 0.0496(6) Uani 1 1 d . . . . .
H9 H 0.2401 0.2210 1.1419 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2672(2) 0.06963(19) 1.13740(17) 0.0490(5) Uani 1 1 d . . . . .
H10 H 0.3359 0.0335 1.1390 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1342(2) -0.00246(19) 1.14138(17) 0.0487(5) Uani 1 1 d . . . . .
C12 C 0.0248(2) 0.0397(2) 1.1545(2) 0.0642(7) Uani 1 1 d . . . . .
H12 H 0.0339 0.1181 1.1623 0.077 Uiso 1 1 calc R U . . .
C13 C -0.0981(2) -0.0341(3) 1.1560(2) 0.0804(8) Uani 1 1 d . . . . .
H13 H -0.1710 -0.0047 1.1642 0.097 Uiso 1 1 calc R U . . .
C14 C -0.1137(3) -0.1499(3) 1.1457(2) 0.0793(8) Uani 1 1 d . . . . .
H14 H -0.1964 -0.1985 1.1479 0.095 Uiso 1 1 calc R U . . .
C15 C -0.0076(3) -0.1933(2) 1.1321(2) 0.0699(7) Uani 1 1 d . . . . .
H15 H -0.0177 -0.2718 1.1247 0.084 Uiso 1 1 calc R U . . .
C16 C 0.1148(2) -0.1206(2) 1.12936(18) 0.0577(6) Uani 1 1 d . . . . .
H16 H 0.1863 -0.1513 1.1192 0.069 Uiso 1 1 calc R U . . .
C17 C 0.6100(2) 0.16105(17) 1.21220(18) 0.0480(6) Uani 1 1 d . . . . .
H17 H 0.6788 0.1264 1.2038 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5914(2) 0.18570(18) 1.31623(19) 0.0547(6) Uani 1 1 d . . . . .
H18 H 0.5253 0.2223 1.3296 0.066 Uiso 1 1 calc R U . . .
C19 C 0.6704(2) 0.15787(19) 1.41149(19) 0.0569(6) Uani 1 1 d . . . . .
C20 C 0.6163(3) 0.1383(2) 1.5029(2) 0.0745(8) Uani 1 1 d . . . . .
H20 H 0.5333 0.1512 1.5087 0.089 Uiso 1 1 calc R U . . .
C21 C 0.6848(4) 0.0993(2) 1.5867(2) 0.0894(9) Uani 1 1 d . . . . .
H21 H 0.6457 0.0836 1.6467 0.107 Uiso 1 1 calc R U . . .
C22 C 0.8086(4) 0.0840(2) 1.5815(3) 0.0923(10) Uani 1 1 d . . . . .
H22 H 0.8533 0.0567 1.6372 0.111 Uiso 1 1 calc R U . . .
C23 C 0.8667(3) 0.1087(3) 1.4950(3) 0.1018(10) Uani 1 1 d . . . . .
H23 H 0.9524 0.1004 1.4924 0.122 Uiso 1 1 calc R U . . .
C24 C 0.7986(3) 0.1460(2) 1.4110(2) 0.0809(8) Uani 1 1 d . . . . .
H24 H 0.8398 0.1637 1.3526 0.097 Uiso 1 1 calc R U . . .
C25 C 0.7236(2) 0.42747(17) 0.92128(19) 0.0482(6) Uani 1 1 d . . . . .
H25 H 0.7720 0.4973 0.9702 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7712(2) 0.39570(18) 0.83106(19) 0.0497(6) Uani 1 1 d . . . . .
H26 H 0.7223 0.3256 0.7828 0.060 Uiso 1 1 calc R U . . .
C27 C 0.8923(2) 0.45891(18) 0.79915(19) 0.0517(6) Uani 1 1 d . . . . .
C28 C 0.9746(2) 0.5651(2) 0.8608(2) 0.0683(7) Uani 1 1 d . . . . .
H28 H 0.9542 0.5995 0.9266 0.082 Uiso 1 1 calc R U . . .
C29 C 1.0866(3) 0.6202(2) 0.8255(3) 0.0838(9) Uani 1 1 d . . . . .
H29 H 1.1411 0.6914 0.8679 0.101 Uiso 1 1 calc R U . . .
C30 C 1.1184(3) 0.5713(3) 0.7291(3) 0.0922(10) Uani 1 1 d . . . . .
H30 H 1.1943 0.6092 0.7061 0.111 Uiso 1 1 calc R U . . .
C31 C 1.0388(3) 0.4669(3) 0.6668(3) 0.0930(9) Uani 1 1 d . . . . .
H31 H 1.0604 0.4331 0.6012 0.112 Uiso 1 1 calc R U . . .
C32 C 0.9258(2) 0.4113(2) 0.7013(2) 0.0712(7) Uani 1 1 d . . . . .
H32 H 0.8712 0.3406 0.6578 0.085 Uiso 1 1 calc R U . . .
C33 C 0.4477(2) 0.25201(19) 0.76146(18) 0.0495(6) Uani 1 1 d . . . . .
H33 H 0.4039 0.1807 0.7133 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4386(2) 0.34497(19) 0.72281(18) 0.0506(6) Uani 1 1 d . . . . .
H34 H 0.4847 0.4158 0.7711 0.061 Uiso 1 1 calc R U . . .
C35 C 0.3653(2) 0.3492(2) 0.61409(19) 0.0533(6) Uani 1 1 d . . . . .
C36 C 0.3715(2) 0.4549(2) 0.5876(2) 0.0729(7) Uani 1 1 d . . . . .
H36 H 0.4219 0.5218 0.6400 0.087 Uiso 1 1 calc R U . . .
C37 C 0.3049(3) 0.4635(3) 0.4859(3) 0.0928(9) Uani 1 1 d . . . . .
H37 H 0.3109 0.5356 0.4701 0.111 Uiso 1 1 calc R U . . .
C38 C 0.2302(3) 0.3663(4) 0.4082(3) 0.0998(10) Uani 1 1 d . . . . .
H38 H 0.1848 0.3719 0.3395 0.120 Uiso 1 1 calc R U . . .
C39 C 0.2223(3) 0.2609(3) 0.4317(2) 0.1012(10) Uani 1 1 d . . . . .
H39 H 0.1722 0.1946 0.3784 0.121 Uiso 1 1 calc R U . . .
C40 C 0.2884(3) 0.2516(2) 0.5345(2) 0.0797(8) Uani 1 1 d . . . . .
H40 H 0.2810 0.1792 0.5499 0.096 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 0.0033 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'
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
C8 C1 C2 124.8(2) . . ?
C8 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C3 C2 C1 125.14(19) . . ?
C3 C2 H2 117.4 . . ?
C1 C2 H2 117.4 . . ?
C2 C3 C9 120.97(19) . . ?
C2 C3 C4 120.39(18) . . ?
C9 C3 C4 118.48(17) . . ?
C5 C4 C17 118.17(19) . . ?
C5 C4 C3 121.04(18) . . ?
C17 C4 C3 120.77(18) . . ?
C4 C5 C6 125.79(19) . . ?
C4 C5 H5 117.1 . . ?
C6 C5 H5 117.1 . . ?
C7 C6 C5 125.2(2) . . ?
C7 C6 H6 117.4 . . ?
C5 C6 H6 117.4 . . ?
C6 C7 C33 119.77(19) . . ?
C6 C7 C8 120.30(18) . . ?
C33 C7 C8 119.92(17) . . ?
C1 C8 C25 120.1(2) . . ?
C1 C8 C7 121.84(18) . . ?
C25 C8 C7 118.05(18) . . ?
C10 C9 C3 124.81(19) . . ?
C10 C9 H9 117.6 . . ?
C3 C9 H9 117.6 . . ?
C9 C10 C11 128.5(2) . . ?
C9 C10 H10 115.7 . . ?
C11 C10 H10 115.7 . . ?
C12 C11 C16 117.4(2) . . ?
C12 C11 C10 123.9(2) . . ?
C16 C11 C10 118.7(2) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 121.8(2) . . ?
C15 C16 H16 119.1 . . ?
C11 C16 H16 119.1 . . ?
C18 C17 C4 130.1(2) . . ?
C18 C17 H17 115.0 . . ?
C4 C17 H17 115.0 . . ?
C17 C18 C19 123.0(2) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C20 C19 C24 117.5(2) . . ?
C20 C19 C18 120.7(2) . . ?
C24 C19 C18 121.8(2) . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C19 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C26 C25 C8 126.0(2) . . ?
C26 C25 H25 117.0 . . ?
C8 C25 H25 117.0 . . ?
C25 C26 C27 127.2(2) . . ?
C25 C26 H26 116.4 . . ?
C27 C26 H26 116.4 . . ?
C32 C27 C28 117.7(2) . . ?
C32 C27 C26 118.6(2) . . ?
C28 C27 C26 123.6(2) . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 121.3(3) . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C7 126.3(2) . . ?
C34 C33 H33 116.9 . . ?
C7 C33 H33 116.9 . . ?
C33 C34 C35 127.9(2) . . ?
C33 C34 H34 116.0 . . ?
C35 C34 H34 116.0 . . ?
C36 C35 C40 117.5(2) . . ?
C36 C35 C34 119.5(2) . . ?
C40 C35 C34 123.0(2) . . ?
C37 C36 C35 121.7(3) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.7(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 120.4(3) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
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 C8 1.338(3) . ?
C1 C2 1.459(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.340(3) . ?
C2 H2 0.9300 . ?
C3 C9 1.463(3) . ?
C3 C4 1.489(3) . ?
C4 C5 1.342(3) . ?
C4 C17 1.456(3) . ?
C5 C6 1.454(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.340(3) . ?
C6 H6 0.9300 . ?
C7 C33 1.459(3) . ?
C7 C8 1.499(3) . ?
C8 C25 1.464(3) . ?
C9 C10 1.326(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.468(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(3) . ?
C11 C16 1.392(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.326(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.472(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(3) . ?
C19 C24 1.383(3) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.361(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.327(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.466(3) . ?
C26 H26 0.9300 . ?
C27 C32 1.382(3) . ?
C27 C28 1.383(3) . ?
C28 C29 1.378(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.364(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.363(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.333(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.458(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(3) . ?
C35 C40 1.384(3) . ?
C36 C37 1.376(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.364(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.363(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.388(3) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
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
C8 C1 C2 C3 61.6(3) . . . . ?
C1 C2 C3 C9 -169.5(2) . . . . ?
C1 C2 C3 C4 5.7(3) . . . . ?
C2 C3 C4 C5 -68.7(3) . . . . ?
C9 C3 C4 C5 106.6(2) . . . . ?
C2 C3 C4 C17 112.9(2) . . . . ?
C9 C3 C4 C17 -71.8(3) . . . . ?
C17 C4 C5 C6 -179.07(17) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
C4 C5 C6 C7 60.4(3) . . . . ?
C5 C6 C7 C33 -174.84(18) . . . . ?
C5 C6 C7 C8 6.0(3) . . . . ?
C2 C1 C8 C25 -177.84(17) . . . . ?
C2 C1 C8 C7 1.5(3) . . . . ?
C6 C7 C8 C1 -67.9(3) . . . . ?
C33 C7 C8 C1 113.0(2) . . . . ?
C6 C7 C8 C25 111.4(2) . . . . ?
C33 C7 C8 C25 -67.7(2) . . . . ?
C2 C3 C9 C10 167.7(2) . . . . ?
C4 C3 C9 C10 -7.7(3) . . . . ?
C3 C9 C10 C11 -170.2(2) . . . . ?
C9 C10 C11 C12 -8.8(4) . . . . ?
C9 C10 C11 C16 170.1(2) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C10 C11 C12 C13 179.2(2) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C15 -0.9(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C11 0.7(4) . . . . ?
C12 C11 C16 C15 -1.0(3) . . . . ?
C10 C11 C16 C15 -179.9(2) . . . . ?
C5 C4 C17 C18 -175.3(2) . . . . ?
C3 C4 C17 C18 3.2(3) . . . . ?
C4 C17 C18 C19 178.39(19) . . . . ?
C17 C18 C19 C20 -152.2(2) . . . . ?
C17 C18 C19 C24 25.3(3) . . . . ?
C24 C19 C20 C21 -4.9(4) . . . . ?
C18 C19 C20 C21 172.6(2) . . . . ?
C19 C20 C21 C22 2.4(4) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C21 C22 C23 C24 -1.8(5) . . . . ?
C22 C23 C24 C19 -0.8(5) . . . . ?
C20 C19 C24 C23 4.2(4) . . . . ?
C18 C19 C24 C23 -173.4(3) . . . . ?
C1 C8 C25 C26 177.85(19) . . . . ?
C7 C8 C25 C26 -1.5(3) . . . . ?
C8 C25 C26 C27 179.71(18) . . . . ?
C25 C26 C27 C32 179.9(2) . . . . ?
C25 C26 C27 C28 -1.1(3) . . . . ?
C32 C27 C28 C29 -0.6(3) . . . . ?
C26 C27 C28 C29 -179.6(2) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C31 0.0(5) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C28 C27 C32 C31 1.0(4) . . . . ?
C26 C27 C32 C31 180.0(2) . . . . ?
C30 C31 C32 C27 -0.9(4) . . . . ?
C6 C7 C33 C34 176.2(2) . . . . ?
C8 C7 C33 C34 -4.7(3) . . . . ?
C7 C33 C34 C35 -178.51(19) . . . . ?
C33 C34 C35 C36 -177.9(2) . . . . ?
C33 C34 C35 C40 2.1(4) . . . . ?
C40 C35 C36 C37 -0.4(4) . . . . ?
C34 C35 C36 C37 179.5(2) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C36 C37 C38 C39 -0.3(5) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C36 C35 C40 C39 0.9(4) . . . . ?
C34 C35 C40 C39 -179.1(2) . . . . ?
C38 C39 C40 C35 -1.0(5) . . . . ?
