#------------------------------------------------------------------------------
#$Date: 2024-09-06 01:57:24 +0200 (Fri 06 de Sep de 2024) $
#$Revision: 294491 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/23/1572301.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_1572301
loop_
_publ_author_name
'Gao, Xin-Yu'
'Tang, Lei'
'Zhang, Xu'
'Feng, Jian-Jun'
_publ_section_title
;
 Palladium-catalyzed decarboxylative (4 + 3) cycloadditions of
 bicyclobutanes with 2-alkylidenetrimethylene carbonates for the synthesis
 of 2-oxabicyclo[4.1.1]octanes.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              13942
_journal_page_last               13948
_journal_paper_doi               10.1039/d4sc02998d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C25 H22 O2'
_chemical_formula_sum            'C25 H22 O2'
_chemical_formula_weight         354.42
_chemical_name_systematic
(Z)-(4-benzylidene-2-oxabicyclo[4.1.1]octan-6-yl)(naphthalen-2-yl)methanone
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-12
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_audit_update_record
;
2024-04-30 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                113.1360(10)
_cell_angle_beta                 99.6000(10)
_cell_angle_gamma                90.4920(10)
_cell_formula_units_Z            2
_cell_length_a                   6.0617(2)
_cell_length_b                   11.9065(3)
_cell_length_c                   14.3836(4)
_cell_measurement_reflns_used    8009
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.118
_cell_measurement_theta_min      2.331
_cell_volume                     938.11(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APX-II'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12220
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.263
_diffrn_reflns_theta_min         3.400
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0355
_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)+(0.0444P)²+0.2247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0958
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3062
_reflns_number_total             3424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02998d2.cif
_cod_data_source_block           cu_2024011201_0m
_cod_depositor_comments          'Adding full bibliography for 1572301.cif.'
_cod_database_code               1572301
_shelx_shelxl_version_number     2018/3
_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_max   0.975
_shelx_estimated_absorpt_t_min   0.818
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C13(H13A,H13B), C16(H16A,H16B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C19(H19), C21(H21), C25(H25), C3(H3), C8(H8), C4(H4), C22(H22),
 C24(H24), C5(H5), C23(H23), C7(H7), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
O2 O 0.74840(14) 0.44606(7) 0.04464(6) 0.0268(2) Uani 1 1 d . . . . .
O1 O 0.23078(12) 0.36518(7) 0.26760(6) 0.0236(2) Uani 1 1 d . . . . .
C18 C 0.38129(18) 0.44859(10) 0.35697(9) 0.0219(2) Uani 1 1 d . . . . .
H18A H 0.361325 0.431416 0.417180 0.026 Uiso 1 1 calc R U . . .
H18B H 0.341602 0.533339 0.370362 0.026 Uiso 1 1 calc R U . . .
C11 C 0.67995(17) 0.52038(10) 0.11795(8) 0.0205(2) Uani 1 1 d . . . . .
C12 C 0.55393(17) 0.47589(10) 0.18145(8) 0.0196(2) Uani 1 1 d . . . . .
C2 C 0.72929(18) 0.65477(10) 0.14797(9) 0.0219(2) Uani 1 1 d . . . . .
C17 C 0.62410(18) 0.43994(10) 0.34600(8) 0.0207(2) Uani 1 1 d . . . . .
C1 C 0.89402(18) 0.69104(10) 0.10782(8) 0.0224(2) Uani 1 1 d . . . . .
H1 H 0.973010 0.630519 0.063437 0.027 Uiso 1 1 calc R U . . .
C9 C 0.94854(19) 0.81581(11) 0.13091(9) 0.0250(3) Uani 1 1 d . . . . .
C20 C 0.71995(18) 0.29363(10) 0.43313(8) 0.0220(2) Uani 1 1 d . . . . .
C19 C 0.76392(18) 0.37156(10) 0.37869(8) 0.0219(2) Uani 1 1 d . . . . .
H19 H 0.911716 0.373247 0.365087 0.026 Uiso 1 1 calc R U . . .
C14 C 0.24592(18) 0.37486(11) 0.17253(9) 0.0234(2) Uani 1 1 d . . . . .
H14 H 0.111235 0.333146 0.118136 0.028 Uiso 1 1 calc R U . . .
C13 C 0.30243(18) 0.50529(11) 0.18113(9) 0.0231(2) Uani 1 1 d . . . . .
H13A H 0.276635 0.570815 0.245873 0.028 Uiso 1 1 calc R U . . .
H13B H 0.231303 0.520764 0.120600 0.028 Uiso 1 1 calc R U . . .
C16 C 0.69955(18) 0.51269(10) 0.28976(8) 0.0212(2) Uani 1 1 d . . . . .
H16A H 0.858106 0.499271 0.283031 0.025 Uiso 1 1 calc R U . . .
H16B H 0.691052 0.601066 0.330578 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5114(2) 0.23126(11) 0.41853(10) 0.0283(3) Uani 1 1 d . . . . .
H21 H 0.389833 0.235019 0.369032 0.034 Uiso 1 1 calc R U . . .
C25 C 0.8976(2) 0.27998(11) 0.50210(9) 0.0270(3) Uani 1 1 d . . . . .
H25 H 1.042144 0.317769 0.510000 0.032 Uiso 1 1 calc R U . . .
C15 C 0.46780(18) 0.33821(10) 0.13233(9) 0.0226(2) Uani 1 1 d . . . . .
H15A H 0.448772 0.300845 0.056372 0.027 Uiso 1 1 calc R U . . .
H15B H 0.555477 0.287579 0.163196 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8285(2) 0.90586(11) 0.19654(10) 0.0305(3) Uani 1 1 d . . . . .
C3 C 0.6129(2) 0.74577(11) 0.21485(10) 0.0288(3) Uani 1 1 d . . . . .
H3 H 0.500632 0.722032 0.243935 0.035 Uiso 1 1 calc R U . . .
C8 C 1.1168(2) 0.85365(12) 0.08892(10) 0.0325(3) Uani 1 1 d . . . . .
H8 H 1.199423 0.794304 0.045593 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6608(2) 0.86698(12) 0.23774(11) 0.0344(3) Uani 1 1 d . . . . .
H4 H 0.580099 0.926398 0.282134 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4819(2) 0.16398(12) 0.47622(12) 0.0364(3) Uani 1 1 d . . . . .
H22 H 0.339128 0.123528 0.466909 0.044 Uiso 1 1 calc R U . . .
C24 C 0.8683(2) 0.21241(12) 0.55952(10) 0.0345(3) Uani 1 1 d . . . . .
H24 H 0.991062 0.205342 0.606936 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8794(3) 1.03083(13) 0.21749(12) 0.0429(4) Uani 1 1 d . . . . .
H5 H 0.800277 1.091937 0.261276 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6585(3) 0.15530(12) 0.54715(11) 0.0383(3) Uani 1 1 d . . . . .
H23 H 0.636147 0.110407 0.587192 0.046 Uiso 1 1 calc R U . . .
C7 C 1.1603(3) 0.97514(13) 0.11062(12) 0.0414(3) Uani 1 1 d . . . . .
H7 H 1.272119 0.999590 0.081723 0.050 Uiso 1 1 calc R U . . .
C6 C 1.0406(3) 1.06429(13) 0.17547(13) 0.0459(4) Uani 1 1 d . . . . .
H6 H 1.072509 1.148409 0.190045 0.055 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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 O1 C18 115.84(8) . . ?
O1 C18 H18A 109.0 . . ?
O1 C18 H18B 109.0 . . ?
O1 C18 C17 113.09(9) . . ?
H18A C18 H18B 107.8 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
O2 C11 C12 119.62(10) . . ?
O2 C11 C2 120.08(9) . . ?
C2 C11 C12 120.24(9) . . ?
C11 C12 C13 116.88(9) . . ?
C11 C12 C16 108.72(9) . . ?
C11 C12 C15 116.17(9) . . ?
C16 C12 C13 114.69(8) . . ?
C16 C12 C15 112.00(9) . . ?
C15 C12 C13 87.18(8) . . ?
C1 C2 C11 118.12(10) . . ?
C1 C2 C3 118.85(11) . . ?
C3 C2 C11 123.02(10) . . ?
C18 C17 C16 114.20(9) . . ?
C19 C17 C18 124.66(10) . . ?
C19 C17 C16 121.10(9) . . ?
C2 C1 H1 119.1 . . ?
C2 C1 C9 121.73(10) . . ?
C9 C1 H1 119.1 . . ?
C1 C9 C10 118.91(10) . . ?
C1 C9 C8 121.95(11) . . ?
C10 C9 C8 119.13(11) . . ?
C21 C20 C19 123.97(11) . . ?
C25 C20 C19 117.91(10) . . ?
C25 C20 C21 118.12(11) . . ?
C17 C19 C20 128.77(10) . . ?
C17 C19 H19 115.6 . . ?
C20 C19 H19 115.6 . . ?
O1 C14 H14 111.8 . . ?
O1 C14 C13 115.33(9) . . ?
O1 C14 C15 115.86(9) . . ?
C13 C14 H14 111.8 . . ?
C13 C14 C15 88.22(8) . . ?
C15 C14 H14 111.8 . . ?
C12 C13 H13A 113.9 . . ?
C12 C13 H13B 113.9 . . ?
C14 C13 C12 88.63(8) . . ?
C14 C13 H13A 113.9 . . ?
C14 C13 H13B 113.9 . . ?
H13A C13 H13B 111.1 . . ?
C12 C16 H16A 109.2 . . ?
C12 C16 H16B 109.2 . . ?
C17 C16 C12 112.00(9) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.23(12) . . ?
C22 C21 H21 119.9 . . ?
C20 C25 H25 119.2 . . ?
C24 C25 C20 121.55(11) . . ?
C24 C25 H25 119.2 . . ?
C12 C15 H15A 113.9 . . ?
C12 C15 H15B 113.9 . . ?
C14 C15 C12 88.74(8) . . ?
C14 C15 H15A 113.9 . . ?
C14 C15 H15B 113.9 . . ?
H15A C15 H15B 111.1 . . ?
C4 C10 C9 118.60(11) . . ?
C4 C10 C5 122.56(12) . . ?
C5 C10 C9 118.84(12) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.64(11) . . ?
C4 C3 H3 119.7 . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.28(13) . . ?
C7 C8 H8 119.9 . . ?
C10 C4 H4 119.4 . . ?
C3 C4 C10 121.25(11) . . ?
C3 C4 H4 119.4 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.68(12) . . ?
C23 C22 H22 119.7 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.54(13) . . ?
C23 C24 H24 120.2 . . ?
C10 C5 H5 119.6 . . ?
C6 C5 C10 120.71(13) . . ?
C6 C5 H5 119.6 . . ?
C22 C23 C24 119.77(12) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C6 120.52(12) . . ?
C6 C7 H7 119.7 . . ?
C5 C6 C7 120.53(13) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
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
O2 C11 1.2191(14) . ?
O1 C18 1.4357(14) . ?
O1 C14 1.4344(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.5064(14) . ?
C11 C12 1.5179(14) . ?
C11 C2 1.4973(16) . ?
C12 C13 1.5668(14) . ?
C12 C16 1.5480(15) . ?
C12 C15 1.5528(15) . ?
C2 C1 1.3777(16) . ?
C2 C3 1.4204(16) . ?
C17 C19 1.3349(16) . ?
C17 C16 1.5104(14) . ?
C1 H1 0.9500 . ?
C1 C9 1.4119(16) . ?
C9 C10 1.4203(17) . ?
C9 C8 1.4212(17) . ?
C20 C19 1.4771(15) . ?
C20 C21 1.4023(16) . ?
C20 C25 1.3942(17) . ?
C19 H19 0.9500 . ?
C14 H14 1.0000 . ?
C14 C13 1.5395(15) . ?
C14 C15 1.5507(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3899(18) . ?
C25 H25 0.9500 . ?
C25 C24 1.3892(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C10 C4 1.4169(18) . ?
C10 C5 1.4174(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3649(18) . ?
C8 H8 0.9500 . ?
C8 C7 1.3677(19) . ?
C4 H4 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.385(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.363(2) . ?
C23 H23 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.409(2) . ?
C6 H6 0.9500 . ?
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
O2 C11 C12 C13 -115.94(12) . . . . ?
O2 C11 C12 C16 112.28(11) . . . . ?
O2 C11 C12 C15 -15.12(15) . . . . ?
O2 C11 C2 C1 -15.10(16) . . . . ?
O2 C11 C2 C3 164.30(11) . . . . ?
O1 C18 C17 C19 -94.56(13) . . . . ?
O1 C18 C17 C16 83.11(12) . . . . ?
O1 C14 C13 C12 97.77(9) . . . . ?
O1 C14 C15 C12 -97.10(10) . . . . ?
C18 O1 C14 C13 -34.26(12) . . . . ?
C18 O1 C14 C15 66.77(12) . . . . ?
C18 C17 C19 C20 -1.54(19) . . . . ?
C18 C17 C16 C12 -56.35(12) . . . . ?
C11 C12 C13 C14 138.17(10) . . . . ?
C11 C12 C16 C17 -162.08(9) . . . . ?
C11 C12 C15 C14 -138.68(9) . . . . ?
C11 C2 C1 C9 179.00(10) . . . . ?
C11 C2 C3 C4 -178.38(12) . . . . ?
C12 C11 C2 C1 162.07(10) . . . . ?
C12 C11 C2 C3 -18.53(16) . . . . ?
C2 C11 C12 C13 66.88(13) . . . . ?
C2 C11 C12 C16 -64.91(12) . . . . ?
C2 C11 C12 C15 167.69(9) . . . . ?
C2 C1 C9 C10 -0.59(17) . . . . ?
C2 C1 C9 C8 -179.38(11) . . . . ?
C2 C3 C4 C10 -0.6(2) . . . . ?
C1 C2 C3 C4 1.02(19) . . . . ?
C1 C9 C10 C4 1.02(18) . . . . ?
C1 C9 C10 C5 -178.37(12) . . . . ?
C1 C9 C8 C7 178.04(12) . . . . ?
C9 C10 C4 C3 -0.5(2) . . . . ?
C9 C10 C5 C6 0.0(2) . . . . ?
C9 C8 C7 C6 0.6(2) . . . . ?
C20 C21 C22 C23 -1.4(2) . . . . ?
C20 C25 C24 C23 1.04(19) . . . . ?
C19 C17 C16 C12 121.41(11) . . . . ?
C19 C20 C21 C22 -177.24(11) . . . . ?
C19 C20 C25 C24 177.33(11) . . . . ?
C14 O1 C18 C17 -56.14(12) . . . . ?
C13 C12 C16 C17 64.97(12) . . . . ?
C13 C12 C15 C14 -19.98(8) . . . . ?
C13 C14 C15 C12 20.33(8) . . . . ?
C16 C12 C13 C14 -92.84(10) . . . . ?
C16 C12 C15 C14 95.56(9) . . . . ?
C16 C17 C19 C20 -179.06(11) . . . . ?
C21 C20 C19 C17 32.10(19) . . . . ?
C21 C20 C25 C24 -3.56(18) . . . . ?
C21 C22 C23 C24 -1.2(2) . . . . ?
C25 C20 C19 C17 -148.86(12) . . . . ?
C25 C20 C21 C22 3.72(17) . . . . ?
C25 C24 C23 C22 1.4(2) . . . . ?
C15 C12 C13 C14 20.13(8) . . . . ?
C15 C12 C16 C17 -32.34(12) . . . . ?
C15 C14 C13 C12 -20.14(8) . . . . ?
C10 C9 C8 C7 -0.76(19) . . . . ?
C10 C5 C6 C7 -0.2(3) . . . . ?
C3 C2 C1 C9 -0.43(17) . . . . ?
C8 C9 C10 C4 179.85(12) . . . . ?
C8 C9 C10 C5 0.46(19) . . . . ?
C8 C7 C6 C5 -0.1(3) . . . . ?
C4 C10 C5 C6 -179.36(15) . . . . ?
C5 C10 C4 C3 178.91(14) . . . . ?
