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#$Date: 2024-07-05 20:54:27 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293240 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/99/7159970.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_7159970
loop_
_publ_author_name
'Hemamalini, Vijayakumar'
'Shanthi, Markabandhu'
'Shankar, Bhaskaran'
'Dandela, Rambabu'
'Perumal, Karuppaiah'
'Ramesh, Subburethinam'
_publ_section_title
;
 Visible-light promoted oxidative annulation of 2-naphthols with
 phenylglyoxal monohydrates toward hydroxy-naphthofuranone and its
 derivatives.
;
_journal_issue                   26
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5314
_journal_page_last               5324
_journal_paper_doi               10.1039/d4ob00693c
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C18 H14 O3'
_chemical_formula_sum            'C18 H14 O3'
_chemical_formula_weight         278.29
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-22 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.387(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7791(11)
_cell_length_b                   24.495(3)
_cell_length_c                   13.0852(17)
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.28
_cell_volume                     2809.0(6)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0419
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32313
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.663
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       Block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0458
_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)+(0.0346P)²+1.1338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4263
_reflns_number_total             4884
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00693c2.cif
_cod_data_source_block           RN020
_cod_depositor_comments
'Adding full bibliography for 7159969--7159970.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7159970
_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_min   0.989
_shelx_estimated_absorpt_t_max   0.993
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.26415(14) 0.53925(5) 0.36114(10) 0.0457(3) Uani 1 1 d . . . . .
O5 O 0.37247(14) 0.51269(5) 0.18495(9) 0.0500(3) Uani 1 1 d . . . . .
O1 O -0.19537(14) 0.57332(6) 0.70270(10) 0.0502(3) Uani 1 1 d . . . . .
O6 O 0.59592(18) 0.57309(6) 0.52950(11) 0.0594(4) Uani 1 1 d . . . . .
O2 O -0.06457(16) 0.59652(7) 0.87840(10) 0.0644(4) Uani 1 1 d . . . . .
O3 O 0.11260(18) 0.57137(6) 0.52731(11) 0.0646(4) Uani 1 1 d . . . . .
C19 C 0.45571(18) 0.60694(6) 0.38437(12) 0.0344(4) Uani 1 1 d . . . . .
C9 C -0.01914(18) 0.63403(7) 0.62519(12) 0.0384(4) Uani 1 1 d . . . . .
C24 C 0.39486(18) 0.65214(7) 0.32646(12) 0.0361(4) Uani 1 1 d . . . . .
C30 C 0.46803(19) 0.53293(6) 0.24447(13) 0.0362(4) Uani 1 1 d . . . . .
C20 C 0.5371(2) 0.61688(7) 0.47537(13) 0.0416(4) Uani 1 1 d . . . . .
C29 C 0.42317(19) 0.54869(7) 0.35172(13) 0.0359(4) Uani 1 1 d . . . . .
C8 C -0.0376(2) 0.58830(8) 0.70101(13) 0.0402(4) Uani 1 1 d . . . . .
C6 C 0.1904(2) 0.60540(7) 0.83354(12) 0.0387(4) Uani 1 1 d . . . . .
C31 C 0.62899(19) 0.53990(6) 0.21703(13) 0.0375(4) Uani 1 1 d . . . . .
C14 C -0.08212(19) 0.68731(8) 0.63839(13) 0.0432(4) Uani 1 1 d . . . . .
C5 C 0.2968(2) 0.60182(7) 0.75909(13) 0.0423(4) Uani 1 1 d . . . . .
H5 H 0.264274 0.596480 0.690884 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0248(2) 0.59806(7) 0.81047(13) 0.0427(4) Uani 1 1 d . . . . .
C10 C 0.0531(2) 0.62245(8) 0.53717(13) 0.0472(4) Uani 1 1 d . . . . .
C25 C 0.3054(2) 0.64654(7) 0.23369(14) 0.0460(4) Uani 1 1 d . . . . .
H25 H 0.284357 0.611811 0.207858 0.055 Uiso 1 1 calc R U . . .
C1 C 0.2426(2) 0.61310(8) 0.93464(14) 0.0507(5) Uani 1 1 d . . . . .
H1 H 0.172925 0.615462 0.985276 0.061 Uiso 1 1 calc R U . . .
C32 C 0.6617(2) 0.53305(8) 0.11535(14) 0.0496(5) Uani 1 1 d . . . . .
H32 H 0.583273 0.525500 0.066512 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4190(2) 0.70609(7) 0.36450(14) 0.0449(4) Uani 1 1 d . . . . .
C13 C -0.0676(2) 0.72707(8) 0.55968(16) 0.0542(5) Uani 1 1 d . . . . .
C21 C 0.5583(2) 0.67013(8) 0.51311(15) 0.0532(5) Uani 1 1 d . . . . .
H21 H 0.612295 0.675742 0.575545 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5011(2) 0.71324(8) 0.45941(16) 0.0560(5) Uani 1 1 d . . . . .
H22 H 0.516002 0.748284 0.485465 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4500(2) 0.60618(8) 0.78645(15) 0.0505(5) Uani 1 1 d . . . . .
H4 H 0.520573 0.603946 0.736318 0.061 Uiso 1 1 calc R U . . .
C15 C -0.1603(2) 0.70299(9) 0.72532(15) 0.0539(5) Uani 1 1 d . . . . .
H15 H -0.171017 0.677987 0.777899 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7476(2) 0.55058(8) 0.28846(16) 0.0528(5) Uani 1 1 d . . . . .
H36 H 0.728096 0.554964 0.357067 0.063 Uiso 1 1 calc R U . . .
C3 C 0.5000(2) 0.61379(8) 0.88668(16) 0.0541(5) Uani 1 1 d . . . . .
H3 H 0.603912 0.616575 0.904359 0.065 Uiso 1 1 calc R U . . .
C2 C 0.3961(2) 0.61729(9) 0.96096(15) 0.0575(5) Uani 1 1 d . . . . .
H2 H 0.429551 0.622490 1.029025 0.069 Uiso 1 1 calc R U . . .
C11 C 0.0664(2) 0.66201(10) 0.46050(15) 0.0602(6) Uani 1 1 d . . . . .
H11 H 0.115417 0.653400 0.401505 0.072 Uiso 1 1 calc R U . . .
C26 C 0.2496(3) 0.69089(9) 0.18138(16) 0.0617(6) Uani 1 1 d . . . . .
H26 H 0.192008 0.685949 0.120117 0.074 Uiso 1 1 calc R U . . .
C12 C 0.0082(2) 0.71252(10) 0.47216(16) 0.0647(6) Uani 1 1 d . . . . .
H12 H 0.018577 0.738322 0.420899 0.078 Uiso 1 1 calc R U . . .
C28 C 0.3583(3) 0.75071(8) 0.30768(18) 0.0635(6) Uani 1 1 d . . . . .
H28 H 0.374739 0.785909 0.332623 0.076 Uiso 1 1 calc R U . . .
C33 C 0.8099(3) 0.53737(9) 0.08610(18) 0.0671(6) Uani 1 1 d . . . . .
H33 H 0.830760 0.532775 0.017774 0.080 Uiso 1 1 calc R U . . .
C27 C 0.2771(3) 0.74360(9) 0.21800(18) 0.0693(6) Uani 1 1 d . . . . .
H27 H 0.239771 0.773612 0.180891 0.083 Uiso 1 1 calc R U . . .
C35 C 0.8955(2) 0.55475(10) 0.2579(2) 0.0693(6) Uani 1 1 d . . . . .
H35 H 0.974768 0.561962 0.306258 0.083 Uiso 1 1 calc R U . . .
C16 C -0.2205(3) 0.75423(10) 0.7334(2) 0.0734(7) Uani 1 1 d . . . . .
H16 H -0.271379 0.763615 0.791262 0.088 Uiso 1 1 calc R U . . .
C34 C 0.9262(3) 0.54839(10) 0.1575(2) 0.0732(7) Uani 1 1 d . . . . .
H34 H 1.025781 0.551543 0.137692 0.088 Uiso 1 1 calc R U . . .
C18 C -0.1318(3) 0.77956(10) 0.5714(2) 0.0763(7) Uani 1 1 d . . . . .
H18 H -0.122543 0.805487 0.520196 0.092 Uiso 1 1 calc R U . . .
C17 C -0.2061(3) 0.79270(11) 0.6553(3) 0.0851(8) Uani 1 1 d . . . . .
H17 H -0.247805 0.827370 0.661273 0.102 Uiso 1 1 calc R U . . .
H8 H 0.015(2) 0.5560(7) 0.6758(13) 0.041(5) Uiso 1 1 d . . . . .
H29 H 0.4824(19) 0.5254(7) 0.3984(12) 0.034(4) Uiso 1 1 d . . . . .
H1A H -0.211(3) 0.5703(12) 0.771(2) 0.113(10) Uiso 1 1 d . . . . .
H4A H 0.245(3) 0.5085(11) 0.3366(19) 0.082(8) Uiso 1 1 d . . . . .
H3A H 0.159(3) 0.5659(11) 0.471(2) 0.092(9) Uiso 1 1 d . . . . .
H6A H 0.658(3) 0.5834(11) 0.575(2) 0.087(9) Uiso 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
C29 O4 H4A 106.5(18) . . ?
C8 O1 H1A 103.8(19) . . ?
C20 O6 H6A 110.3(19) . . ?
C10 O3 H3A 114.8(18) . . ?
C20 C19 C24 118.80(15) . . ?
C20 C19 C29 119.48(15) . . ?
C24 C19 C29 121.57(14) . . ?
C10 C9 C14 119.28(16) . . ?
C10 C9 C8 117.95(16) . . ?
C14 C9 C8 122.64(15) . . ?
C25 C24 C23 117.00(15) . . ?
C25 C24 C19 123.53(15) . . ?
C23 C24 C19 119.43(15) . . ?
O5 C30 C31 121.42(15) . . ?
O5 C30 C29 119.03(15) . . ?
C31 C30 C29 119.47(14) . . ?
O6 C20 C19 118.06(16) . . ?
O6 C20 C21 120.50(16) . . ?
C19 C20 C21 121.43(16) . . ?
O4 C29 C19 107.33(13) . . ?
O4 C29 C30 110.16(14) . . ?
C19 C29 C30 116.29(13) . . ?
O4 C29 H29 110.0(10) . . ?
C19 C29 H29 107.0(10) . . ?
C30 C29 H29 105.9(10) . . ?
O1 C8 C9 109.91(14) . . ?
O1 C8 C7 108.66(13) . . ?
C9 C8 C7 117.05(14) . . ?
O1 C8 H8 106.0(10) . . ?
C9 C8 H8 107.7(10) . . ?
C7 C8 H8 106.9(10) . . ?
C1 C6 C5 118.59(17) . . ?
C1 C6 C7 118.50(16) . . ?
C5 C6 C7 122.81(15) . . ?
C36 C31 C32 118.73(17) . . ?
C36 C31 C30 123.14(16) . . ?
C32 C31 C30 118.08(16) . . ?
C15 C14 C13 117.54(18) . . ?
C15 C14 C9 123.58(17) . . ?
C13 C14 C9 118.87(17) . . ?
C4 C5 C6 119.95(17) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O2 C7 C6 121.47(16) . . ?
O2 C7 C8 117.98(16) . . ?
C6 C7 C8 120.42(14) . . ?
O3 C10 C9 117.76(17) . . ?
O3 C10 C11 121.11(17) . . ?
C9 C10 C11 121.13(19) . . ?
C26 C25 C24 121.37(17) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C2 C1 C6 120.87(18) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C28 C23 C22 121.75(17) . . ?
C28 C23 C24 119.49(17) . . ?
C22 C23 C24 118.75(16) . . ?
C12 C13 C18 122.0(2) . . ?
C12 C13 C14 118.80(19) . . ?
C18 C13 C14 119.2(2) . . ?
C22 C21 C20 120.43(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.14(17) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C3 C4 C5 120.83(18) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C31 C36 C35 120.00(19) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C4 C3 C2 119.76(19) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C1 C2 C3 120.00(18) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C12 C11 C10 120.23(19) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C25 C26 C27 121.13(19) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C11 C12 C13 121.69(19) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C27 C28 C23 121.54(19) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C28 C27 C26 119.42(19) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C34 C35 C36 120.8(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C17 C18 C13 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
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
O4 C29 1.428(2) . ?
O4 H4A 0.83(3) . ?
O5 C30 1.216(2) . ?
O1 C8 1.435(2) . ?
O1 H1A 0.92(3) . ?
O6 C20 1.370(2) . ?
O6 H6A 0.82(3) . ?
O2 C7 1.221(2) . ?
O3 C10 1.365(2) . ?
O3 H3A 0.87(3) . ?
C19 C20 1.374(2) . ?
C19 C24 1.427(2) . ?
C19 C29 1.512(2) . ?
C9 C10 1.377(2) . ?
C9 C14 1.432(3) . ?
C9 C8 1.511(2) . ?
C24 C25 1.413(2) . ?
C24 C23 1.424(2) . ?
C30 C31 1.488(2) . ?
C30 C29 1.529(2) . ?
C20 C21 1.403(3) . ?
C29 H29 0.964(17) . ?
C8 C7 1.522(2) . ?
C8 H8 0.984(18) . ?
C6 C1 1.387(2) . ?
C6 C5 1.391(2) . ?
C6 C7 1.478(3) . ?
C31 C36 1.383(3) . ?
C31 C32 1.388(2) . ?
C14 C15 1.416(3) . ?
C14 C13 1.429(3) . ?
C5 C4 1.376(3) . ?
C5 H5 0.9300 . ?
C10 C11 1.405(3) . ?
C25 C26 1.360(3) . ?
C25 H25 0.9300 . ?
C1 C2 1.374(3) . ?
C1 H1 0.9300 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9300 . ?
C23 C28 1.408(3) . ?
C23 C22 1.410(3) . ?
C13 C12 1.404(3) . ?
C13 C18 1.416(3) . ?
C21 C22 1.349(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C4 C3 1.371(3) . ?
C4 H4 0.9300 . ?
C15 C16 1.368(3) . ?
C15 H15 0.9300 . ?
C36 C35 1.384(3) . ?
C36 H36 0.9300 . ?
C3 C2 1.375(3) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C11 C12 1.351(3) . ?
C11 H11 0.9300 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9300 . ?
C12 H12 0.9300 . ?
C28 C27 1.348(3) . ?
C28 H28 0.9300 . ?
C33 C34 1.369(3) . ?
C33 H33 0.9300 . ?
C27 H27 0.9300 . ?
C35 C34 1.365(3) . ?
C35 H35 0.9300 . ?
C16 C17 1.402(4) . ?
C16 H16 0.9300 . ?
C34 H34 0.9300 . ?
C18 C17 1.348(4) . ?
C18 H18 0.9300 . ?
C17 H17 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
C20 C19 C24 C25 -177.89(16) . . . . ?
C29 C19 C24 C25 -2.3(2) . . . . ?
C20 C19 C24 C23 -0.4(2) . . . . ?
C29 C19 C24 C23 175.17(15) . . . . ?
C24 C19 C20 O6 -179.38(15) . . . . ?
C29 C19 C20 O6 5.0(2) . . . . ?
C24 C19 C20 C21 1.4(3) . . . . ?
C29 C19 C20 C21 -174.27(16) . . . . ?
C20 C19 C29 O4 108.84(17) . . . . ?
C24 C19 C29 O4 -66.70(18) . . . . ?
C20 C19 C29 C30 -127.33(17) . . . . ?
C24 C19 C29 C30 57.1(2) . . . . ?
O5 C30 C29 O4 -3.8(2) . . . . ?
C31 C30 C29 O4 179.41(13) . . . . ?
O5 C30 C29 C19 -126.14(17) . . . . ?
C31 C30 C29 C19 57.1(2) . . . . ?
C10 C9 C8 O1 -110.71(17) . . . . ?
C14 C9 C8 O1 65.2(2) . . . . ?
C10 C9 C8 C7 124.74(18) . . . . ?
C14 C9 C8 C7 -59.4(2) . . . . ?
O5 C30 C31 C36 -164.53(17) . . . . ?
C29 C30 C31 C36 12.2(2) . . . . ?
O5 C30 C31 C32 12.7(2) . . . . ?
C29 C30 C31 C32 -170.58(15) . . . . ?
C10 C9 C14 C15 179.08(17) . . . . ?
C8 C9 C14 C15 3.3(3) . . . . ?
C10 C9 C14 C13 -0.2(2) . . . . ?
C8 C9 C14 C13 -176.02(15) . . . . ?
C1 C6 C5 C4 -0.3(3) . . . . ?
C7 C6 C5 C4 -176.55(17) . . . . ?
C1 C6 C7 O2 -2.9(3) . . . . ?
C5 C6 C7 O2 173.31(18) . . . . ?
C1 C6 C7 C8 -178.72(17) . . . . ?
C5 C6 C7 C8 -2.5(3) . . . . ?
O1 C8 C7 O2 -5.8(2) . . . . ?
C9 C8 C7 O2 119.38(19) . . . . ?
O1 C8 C7 C6 170.15(15) . . . . ?
C9 C8 C7 C6 -64.7(2) . . . . ?
C14 C9 C10 O3 179.64(16) . . . . ?
C8 C9 C10 O3 -4.3(2) . . . . ?
C14 C9 C10 C11 0.2(3) . . . . ?
C8 C9 C10 C11 176.21(17) . . . . ?
C23 C24 C25 C26 2.3(3) . . . . ?
C19 C24 C25 C26 179.80(18) . . . . ?
C5 C6 C1 C2 0.2(3) . . . . ?
C7 C6 C1 C2 176.59(18) . . . . ?
C36 C31 C32 C33 -0.6(3) . . . . ?
C30 C31 C32 C33 -177.97(17) . . . . ?
C25 C24 C23 C28 -2.0(3) . . . . ?
C19 C24 C23 C28 -179.69(17) . . . . ?
C25 C24 C23 C22 176.86(17) . . . . ?
C19 C24 C23 C22 -0.8(2) . . . . ?
C15 C14 C13 C12 -179.43(17) . . . . ?
C9 C14 C13 C12 -0.1(3) . . . . ?
C15 C14 C13 C18 -0.4(3) . . . . ?
C9 C14 C13 C18 178.95(17) . . . . ?
O6 C20 C21 C22 179.61(18) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C28 C23 C22 C21 179.9(2) . . . . ?
C24 C23 C22 C21 1.0(3) . . . . ?
C6 C5 C4 C3 0.3(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C9 C14 C15 C16 -178.96(18) . . . . ?
C32 C31 C36 C35 0.6(3) . . . . ?
C30 C31 C36 C35 177.80(18) . . . . ?
C5 C4 C3 C2 -0.2(3) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C4 C3 C2 C1 0.1(3) . . . . ?
O3 C10 C11 C12 -179.30(19) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C18 C13 C12 C11 -178.6(2) . . . . ?
C14 C13 C12 C11 0.4(3) . . . . ?
C22 C23 C28 C27 -178.6(2) . . . . ?
C24 C23 C28 C27 0.3(3) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C23 C28 C27 C26 1.3(4) . . . . ?
C25 C26 C27 C28 -1.1(4) . . . . ?
C31 C36 C35 C34 0.0(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C36 C35 C34 C33 -0.5(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C12 C13 C18 C17 179.1(2) . . . . ?
C14 C13 C18 C17 0.1(3) . . . . ?
C13 C18 C17 C16 0.3(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
