#------------------------------------------------------------------------------
#$Date: 2021-05-05 12:02:48 +0300 (Wed, 05 May 2021) $
#$Revision: 264944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/79/7157972.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_7157972
loop_
_publ_author_name
'Emmaniel Raju, Chittala'
'Kadiyala, Veerabhushanam'
'Sreenivasulu, Gottam'
'Kumar, Perla Bharath'
'Sridhar, Balasubramanian'
'Karunakar, Galla V.'
_publ_section_title
;
 Gold-catalyzed synthesis of 1H-isochromene-4-carbaldehydes
 via oxidative cascade cyclization.
;
_journal_issue                   16
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3634
_journal_page_last               3643
_journal_paper_doi               10.1039/d1ob00066g
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C34 H26 O2'
_chemical_formula_sum            'C34 H26 O2'
_chemical_formula_weight         466.55
_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-2018/3
_audit_update_record
;
2020-11-03 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1135(2)
_cell_length_b                   20.9493(4)
_cell_length_c                   10.1143(2)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      2.27
_cell_volume                     2514.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30236
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.249
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2016'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5070
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0662
_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)+(0.0860P)²+1.1702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3285
_reflns_number_total             5070
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00066g2.cif
_cod_data_source_block           KA990_0m
_cod_depositor_comments          'Adding full bibliography for 7157972.cif.'
_cod_original_cell_volume        2514.3(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7157972
_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   0.976
_shelx_estimated_absorpt_t_max   0.987
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
C1 C 0.0039(3) 0.6189(2) 0.5767(4) 0.1062(13) Uani 1 1 d . . . . .
H1A H -0.002722 0.659025 0.620345 0.159 Uiso 1 1 calc R U . . .
H1B H -0.047901 0.588801 0.601892 0.159 Uiso 1 1 calc R U . . .
H1C H -0.013110 0.624752 0.480602 0.159 Uiso 1 1 calc R U . . .
C2 C 0.1222(3) 0.59416(15) 0.6194(3) 0.0690(8) Uani 1 1 d . . . . .
C3 C 0.1437(2) 0.52953(14) 0.6377(3) 0.0730(8) Uani 1 1 d . . . . .
H3 H 0.083675 0.500976 0.622560 0.088 Uiso 1 1 calc R U . . .
C4 C 0.2516(2) 0.50646(13) 0.6776(3) 0.0655(7) Uani 1 1 d . . . . .
H4 H 0.263604 0.462771 0.688611 0.079 Uiso 1 1 calc R U . . .
C5 C 0.3418(2) 0.54777(11) 0.7013(2) 0.0521(6) Uani 1 1 d . . . . .
C6 C 0.3213(2) 0.61306(12) 0.6827(3) 0.0594(7) Uani 1 1 d . . . . .
H6 H 0.381006 0.641778 0.698156 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2127(3) 0.63492(13) 0.6416(3) 0.0682(8) Uani 1 1 d . . . . .
H7 H 0.200264 0.678479 0.628531 0.082 Uiso 1 1 calc R U . . .
C8 C 0.4580(2) 0.52396(10) 0.7425(2) 0.0503(6) Uani 1 1 d . . . . .
C9 C 0.57931(19) 0.44404(10) 0.6829(2) 0.0465(6) Uani 1 1 d . . . . .
C10 C 0.6748(2) 0.47882(11) 0.7599(3) 0.0511(6) Uani 1 1 d . . . . .
C11 C 0.6540(2) 0.52412(11) 0.8542(3) 0.0548(6) Uani 1 1 d . . . . .
C12 C 0.5369(2) 0.54311(11) 0.8489(3) 0.0550(6) Uani 1 1 d . . . . .
C13 C 0.7839(2) 0.46912(13) 0.7392(3) 0.0629(7) Uani 1 1 d . . . . .
H13 H 0.796201 0.442260 0.670401 0.075 Uiso 1 1 calc R U . . .
C14 C 0.8732(3) 0.49919(16) 0.8203(4) 0.0814(10) Uani 1 1 d . . . . .
H14 H 0.946171 0.492418 0.807363 0.098 Uiso 1 1 calc R U . . .
C15 C 0.8542(3) 0.53943(16) 0.9210(4) 0.0895(11) Uani 1 1 d . . . . .
H15 H 0.915320 0.557970 0.978708 0.107 Uiso 1 1 calc R U . . .
C16 C 0.7465(3) 0.55284(14) 0.9382(3) 0.0757(9) Uani 1 1 d . . . . .
H16 H 0.735391 0.580939 1.005465 0.091 Uiso 1 1 calc R U . . .
C17 C 0.4997(3) 0.58154(13) 0.9518(3) 0.0749(9) Uani 1 1 d . . . . .
H17 H 0.423607 0.592072 0.936152 0.090 Uiso 1 1 calc R U . . .
C18 C 0.4821(2) 0.35868(11) 0.5258(2) 0.0486(6) Uani 1 1 d . . . . .
C19 C 0.3814(2) 0.38359(12) 0.4549(3) 0.0572(6) Uani 1 1 d . . . . .
H19 H 0.357058 0.423706 0.476216 0.069 Uiso 1 1 calc R U . . .
C20 C 0.3177(3) 0.34799(14) 0.3524(3) 0.0690(8) Uani 1 1 d . . . . .
H20 H 0.249368 0.364605 0.306923 0.083 Uiso 1 1 calc R U . . .
C21 C 0.3510(3) 0.28830(14) 0.3137(3) 0.0755(8) Uani 1 1 d . . . . .
C22 C 0.4511(3) 0.26320(14) 0.3849(3) 0.0727(8) Uani 1 1 d . . . . .
H22 H 0.475328 0.223330 0.361942 0.087 Uiso 1 1 calc R U . . .
C23 C 0.5153(2) 0.29726(12) 0.4903(3) 0.0555(6) Uani 1 1 d . . . . .
C24 C 0.2800(4) 0.2538(2) 0.1914(5) 0.1203(15) Uani 1 1 d D . . . .
H24A H 0.216297 0.280376 0.152287 0.144 Uiso 1 1 calc R U . . .
H24B H 0.325379 0.247508 0.123535 0.144 Uiso 1 1 calc R U . . .
C25 C 0.2392(5) 0.1924(3) 0.2273(6) 0.175(3) Uani 1 1 d D . . . .
H25A H 0.301826 0.166374 0.268833 0.263 Uiso 1 1 calc R U . . .
H25B H 0.198951 0.171569 0.147428 0.263 Uiso 1 1 calc R U . . .
H25C H 0.189665 0.198593 0.289318 0.263 Uiso 1 1 calc R U . . .
C26 C 0.6220(2) 0.28255(11) 0.5780(3) 0.0582(7) Uani 1 1 d . . . . .
H26 H 0.660551 0.244216 0.577267 0.070 Uiso 1 1 calc R U . . .
C27 C 0.6580(2) 0.33205(11) 0.6613(2) 0.0493(6) Uani 1 1 d . . . . .
C29 C 0.7566(2) 0.32904(11) 0.7726(3) 0.0519(6) Uani 1 1 d . . . . .
C28 C 0.5733(2) 0.38396(10) 0.6311(2) 0.0459(5) Uani 1 1 d . . . . .
C31 C 0.9504(3) 0.30183(17) 0.8558(5) 0.0932(11) Uani 1 1 d . . . . .
H31 H 1.018549 0.286241 0.840312 0.112 Uiso 1 1 calc R U . . .
C30 C 0.8588(2) 0.30591(14) 0.7510(3) 0.0714(8) Uani 1 1 d . . . . .
H30 H 0.865383 0.293049 0.664905 0.086 Uiso 1 1 calc R U . . .
C32 C 0.9415(3) 0.32068(18) 0.9829(5) 0.0975(12) Uani 1 1 d . . . . .
H32 H 1.003912 0.318416 1.053343 0.117 Uiso 1 1 calc R U . . .
C33 C 0.8408(3) 0.34287(16) 1.0064(3) 0.0846(10) Uani 1 1 d . . . . .
H33 H 0.834616 0.355300 1.092853 0.102 Uiso 1 1 calc R U . . .
C34 C 0.7496(3) 0.34669(13) 0.9027(3) 0.0620(7) Uani 1 1 d . . . . .
H34 H 0.681369 0.361429 0.919658 0.074 Uiso 1 1 calc R U . . .
O1 O 0.47904(13) 0.47865(7) 0.65491(16) 0.0528(4) Uani 1 1 d . . . . .
O2 O 0.5573(2) 0.60111(11) 1.0550(2) 0.1016(8) 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 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.7(3) . . ?
C7 C2 C1 121.1(3) . . ?
C3 C2 C1 121.3(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 118.6(2) . . ?
C4 C5 C8 121.1(2) . . ?
C6 C5 C8 120.3(2) . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C2 C7 C6 121.8(3) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C12 C8 O1 122.2(2) . . ?
C12 C8 C5 127.5(2) . . ?
O1 C8 C5 110.3(2) . . ?
C28 C9 O1 115.2(2) . . ?
C28 C9 C10 130.2(2) . . ?
O1 C9 C10 114.53(19) . . ?
C13 C10 C11 120.4(2) . . ?
C13 C10 C9 121.5(2) . . ?
C11 C10 C9 118.1(2) . . ?
C16 C11 C10 118.2(3) . . ?
C16 C11 C12 123.9(3) . . ?
C10 C11 C12 117.6(2) . . ?
C8 C12 C17 117.6(3) . . ?
C8 C12 C11 118.3(2) . . ?
C17 C12 C11 124.1(3) . . ?
C14 C13 C10 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C10 C13 H13 120.0 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
O2 C17 C12 126.8(3) . . ?
O2 C17 H17 116.6 . . ?
C12 C17 H17 116.6 . . ?
C19 C18 C23 118.5(2) . . ?
C19 C18 C28 133.9(2) . . ?
C23 C18 C28 107.5(2) . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 123.1(3) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 117.9(3) . . ?
C22 C21 C24 122.0(3) . . ?
C20 C21 C24 120.1(3) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 121.3(2) . . ?
C22 C23 C26 131.1(2) . . ?
C18 C23 C26 107.6(2) . . ?
C25 C24 C21 112.3(4) . . ?
C25 C24 H24A 109.1 . . ?
C21 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C21 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C23 110.9(2) . . ?
C27 C26 H26 124.6 . . ?
C23 C26 H26 124.6 . . ?
C26 C27 C29 123.8(2) . . ?
C26 C27 C28 108.1(2) . . ?
C29 C27 C28 127.7(2) . . ?
C34 C29 C30 118.0(3) . . ?
C34 C29 C27 121.4(2) . . ?
C30 C29 C27 120.6(2) . . ?
C9 C28 C18 125.9(2) . . ?
C9 C28 C27 128.1(2) . . ?
C18 C28 C27 105.84(19) . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 121.3(3) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
C8 O1 C9 120.12(19) . . ?
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 1.503(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.372(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(3) . ?
C5 C8 1.472(3) . ?
C6 C7 1.376(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C12 1.349(4) . ?
C8 O1 1.357(3) . ?
C9 C28 1.359(3) . ?
C9 O1 1.394(3) . ?
C9 C10 1.454(3) . ?
C10 C13 1.394(4) . ?
C10 C11 1.404(3) . ?
C11 C16 1.399(4) . ?
C11 C12 1.464(4) . ?
C12 C17 1.456(4) . ?
C13 C14 1.373(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O2 1.205(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(3) . ?
C18 C23 1.416(3) . ?
C18 C28 1.471(3) . ?
C19 C20 1.380(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(4) . ?
C21 C24 1.538(5) . ?
C22 C23 1.384(4) . ?
C22 H22 0.9300 . ?
C23 C26 1.446(4) . ?
C24 C25 1.450(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.352(3) . ?
C26 H26 0.9300 . ?
C27 C29 1.468(4) . ?
C27 C28 1.485(3) . ?
C29 C34 1.386(4) . ?
C29 C30 1.387(4) . ?
C31 C32 1.370(6) . ?
C31 C30 1.374(5) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
C32 C33 1.370(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(4) . ?
C33 H33 0.9300 . ?
C34 H34 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
C7 C2 C3 C4 0.4(5) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C3 C4 C5 C8 -179.2(3) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C8 C5 C6 C7 178.7(2) . . . . ?
C3 C2 C7 C6 -1.0(4) . . . . ?
C1 C2 C7 C6 179.0(3) . . . . ?
C5 C6 C7 C2 0.8(4) . . . . ?
C4 C5 C8 C12 -128.4(3) . . . . ?
C6 C5 C8 C12 53.0(4) . . . . ?
C4 C5 C8 O1 52.8(3) . . . . ?
C6 C5 C8 O1 -125.8(2) . . . . ?
C28 C9 C10 C13 32.1(4) . . . . ?
O1 C9 C10 C13 -145.9(2) . . . . ?
C28 C9 C10 C11 -149.5(2) . . . . ?
O1 C9 C10 C11 32.5(3) . . . . ?
C13 C10 C11 C16 -8.1(3) . . . . ?
C9 C10 C11 C16 173.5(2) . . . . ?
C13 C10 C11 C12 165.7(2) . . . . ?
C9 C10 C11 C12 -12.7(3) . . . . ?
O1 C8 C12 C17 -167.3(2) . . . . ?
C5 C8 C12 C17 14.0(4) . . . . ?
O1 C8 C12 C11 12.6(3) . . . . ?
C5 C8 C12 C11 -166.1(2) . . . . ?
C16 C11 C12 C8 163.5(2) . . . . ?
C10 C11 C12 C8 -10.0(3) . . . . ?
C16 C11 C12 C17 -16.6(4) . . . . ?
C10 C11 C12 C17 170.0(2) . . . . ?
C11 C10 C13 C14 6.5(4) . . . . ?
C9 C10 C13 C14 -175.2(2) . . . . ?
C10 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 C16 -3.3(5) . . . . ?
C14 C15 C16 C11 1.5(5) . . . . ?
C10 C11 C16 C15 4.2(4) . . . . ?
C12 C11 C16 C15 -169.3(3) . . . . ?
C8 C12 C17 O2 177.6(3) . . . . ?
C11 C12 C17 O2 -2.4(5) . . . . ?
C23 C18 C19 C20 -0.4(4) . . . . ?
C28 C18 C19 C20 174.7(2) . . . . ?
C18 C19 C20 C21 -1.6(4) . . . . ?
C19 C20 C21 C22 2.0(5) . . . . ?
C19 C20 C21 C24 -175.3(3) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
C24 C21 C22 C23 176.8(3) . . . . ?
C21 C22 C23 C18 -1.5(4) . . . . ?
C21 C22 C23 C26 -179.0(3) . . . . ?
C19 C18 C23 C22 1.9(4) . . . . ?
C28 C18 C23 C22 -174.4(2) . . . . ?
C19 C18 C23 C26 179.9(2) . . . . ?
C28 C18 C23 C26 3.7(3) . . . . ?
C22 C21 C24 C25 62.6(6) . . . . ?
C20 C21 C24 C25 -120.2(5) . . . . ?
C22 C23 C26 C27 175.5(3) . . . . ?
C18 C23 C26 C27 -2.3(3) . . . . ?
C23 C26 C27 C29 172.6(2) . . . . ?
C23 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C29 C34 -127.6(3) . . . . ?
C28 C27 C29 C34 43.5(3) . . . . ?
C26 C27 C29 C30 49.8(3) . . . . ?
C28 C27 C29 C30 -139.1(3) . . . . ?
O1 C9 C28 C18 15.2(3) . . . . ?
C10 C9 C28 C18 -162.8(2) . . . . ?
O1 C9 C28 C27 -168.8(2) . . . . ?
C10 C9 C28 C27 13.2(4) . . . . ?
C19 C18 C28 C9 -2.3(4) . . . . ?
C23 C18 C28 C9 173.1(2) . . . . ?
C19 C18 C28 C27 -179.1(2) . . . . ?
C23 C18 C28 C27 -3.7(2) . . . . ?
C26 C27 C28 C9 -174.4(2) . . . . ?
C29 C27 C28 C9 13.4(4) . . . . ?
C26 C27 C28 C18 2.3(3) . . . . ?
C29 C27 C28 C18 -169.9(2) . . . . ?
C32 C31 C30 C29 0.0(5) . . . . ?
C34 C29 C30 C31 -1.1(4) . . . . ?
C27 C29 C30 C31 -178.6(3) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C29 -0.6(5) . . . . ?
C30 C29 C34 C33 1.4(4) . . . . ?
C27 C29 C34 C33 178.9(2) . . . . ?
C12 C8 O1 C9 8.7(3) . . . . ?
C5 C8 O1 C9 -172.36(19) . . . . ?
C28 C9 O1 C8 150.7(2) . . . . ?
C10 C9 O1 C8 -31.0(3) . . . . ?
