#------------------------------------------------------------------------------
#$Date: 2022-03-04 03:41:20 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273315 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/85/7158546.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_7158546
loop_
_publ_author_name
'Zi, Quan-Xing'
'Cong, Jielun'
'Li, Lun'
'Yin, Meng'
'Zhao, Jingfeng'
'Li, Liang'
'Yang, Xiaodong'
_publ_section_title
;
 Synthesis of 1-Pyrroline Derivatives via Cyclization of Terminal Alkynes
 with 2-Azaallyls
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB00102K
_journal_year                    2022
_chemical_formula_moiety         'C29 H25 N O'
_chemical_formula_sum            'C29 H25 N O'
_chemical_formula_weight         403.50
_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_update_record
;
2021-05-24 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.3650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0755(5)
_cell_length_b                   10.8083(3)
_cell_length_c                   10.4073(3)
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      72.1615
_cell_measurement_theta_min      4.0902
_cell_volume                     2132.49(10)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22808
_diffrn_reflns_theta_full        72.18
_diffrn_reflns_theta_max         72.18
_diffrn_reflns_theta_min         2.33
_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.450
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0456P)²+0.9909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                4030
_reflns_number_total             4177
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00102k2.cif
_cod_data_source_block           zhb_zqx1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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_database_code               7158546
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.49934(5) 0.58293(9) 0.27537(8) 0.0238(2) Uani d . . . 1 . .
N N1 0.76219(5) 0.59028(9) 0.71759(9) 0.0168(2) Uani d . . . 1 . .
C C1 0.51253(7) 0.49756(14) 0.17599(13) 0.0287(3) Uani d . . . 1 . .
H H3 0.556817 0.519407 0.142045 0.043 Uiso calc U . R 1 . .
H H4 0.47371 0.501101 0.106028 0.043 Uiso calc U . R 1 . .
H H1 0.51611 0.413627 0.211738 0.043 Uiso calc U . R 1 . .
C C2 0.54942(6) 0.58887(11) 0.37998(11) 0.0180(2) Uani d . . . 1 . .
C C3 0.61207(6) 0.52170(11) 0.39096(11) 0.0183(2) Uani d . . . 1 . .
H H8 0.621764 0.466183 0.324401 0.022 Uiso calc U . R 1 . .
C C4 0.66023(6) 0.53652(10) 0.49993(11) 0.0169(2) Uani d . . . 1 . .
H H7 0.703162 0.49122 0.506733 0.02 Uiso calc U . R 1 . .
C C5 0.64705(6) 0.61643(10) 0.59974(11) 0.0161(2) Uani d . . . 1 . .
C C6 0.69832(6) 0.62613(10) 0.71657(11) 0.0159(2) Uani d . . . 1 . .
C C7 0.79888(6) 0.60396(11) 0.85106(11) 0.0165(2) Uani d . . . 1 . .
C C8 0.84507(6) 0.72095(11) 0.85214(11) 0.0174(2) Uani d . . . 1 . .
C C9 0.89945(7) 0.72244(12) 0.77201(12) 0.0217(3) Uani d . . . 1 . .
H H22 0.905733 0.653345 0.718039 0.026 Uiso calc U . R 1 . .
C C10 0.94434(7) 0.82360(13) 0.77041(13) 0.0252(3) Uani d . . . 1 . .
H H23 0.98125 0.822695 0.716179 0.03 Uiso calc U . R 1 . .
C C11 0.93555(7) 0.92572(13) 0.84742(13) 0.0271(3) Uani d . . . 1 . .
H H2 0.966267 0.994802 0.846239 0.033 Uiso calc U . R 1 . .
C C12 0.53499(6) 0.66905(11) 0.47886(11) 0.0192(2) Uani d . . . 1 . .
H H5 0.492194 0.714779 0.471457 0.023 Uiso calc U . R 1 . .
C C13 0.58326(6) 0.68182(11) 0.58792(11) 0.0180(2) Uani d . . . 1 . .
H H6 0.572922 0.735617 0.655507 0.022 Uiso calc U . R 1 . .
C C14 0.67928(6) 0.67590(11) 0.84368(11) 0.0185(2) Uani d . . . 1 . .
H H9 0.631696 0.648459 0.860884 0.022 Uiso calc U . R 1 . .
H H25 0.681457 0.767392 0.846251 0.022 Uiso calc U . R 1 . .
C C15 0.73699(6) 0.61781(11) 0.93936(11) 0.0170(2) Uani d . . . 1 . .
H H15 0.751229 0.677518 1.010916 0.02 Uiso calc U . R 1 . .
C C16 0.71369(6) 0.49721(11) 0.99548(11) 0.0181(2) Uani d . . . 1 . .
C C17 0.73659(7) 0.46713(12) 1.12377(12) 0.0219(3) Uani d . . . 1 . .
H H14 0.767109 0.522043 1.174564 0.026 Uiso calc U . R 1 . .
C C18 0.71521(7) 0.35757(13) 1.17813(13) 0.0267(3) Uani d . . . 1 . .
H H13 0.731165 0.338345 1.265565 0.032 Uiso calc U . R 1 . .
C C19 0.67077(7) 0.27654(12) 1.10522(14) 0.0283(3) Uani d . . . 1 . .
H H12 0.656058 0.20195 1.142397 0.034 Uiso calc U . R 1 . .
C C20 0.64795(7) 0.30514(12) 0.97758(13) 0.0261(3) Uani d . . . 1 . .
H H11 0.617645 0.249746 0.92698 0.031 Uiso calc U . R 1 . .
C C21 0.66918(7) 0.41429(11) 0.92341(12) 0.0208(3) Uani d . . . 1 . .
H H10 0.653147 0.432863 0.83585 0.025 Uiso calc U . R 1 . .
C C22 0.84438(6) 0.49026(11) 0.88585(11) 0.0169(2) Uani d . . . 1 . .
C C23 0.89236(7) 0.49197(11) 0.99674(12) 0.0216(3) Uani d . . . 1 . .
H H20 0.898754 0.565813 1.046167 0.026 Uiso calc U . R 1 . .
C C24 0.93096(7) 0.38732(12) 1.03606(12) 0.0244(3) Uani d . . . 1 . .
H H19 0.963355 0.389745 1.112244 0.029 Uiso calc U . R 1 . .
C C25 0.92239(7) 0.27913(12) 0.96444(13) 0.0250(3) Uani d . . . 1 . .
H H18 0.94836 0.207022 0.991791 0.03 Uiso calc U . R 1 . .
C C26 0.87560(7) 0.27709(12) 0.85257(13) 0.0263(3) Uani d . . . 1 . .
H H16 0.869965 0.203561 0.80248 0.032 Uiso calc U . R 1 . .
C C27 0.83693(6) 0.38191(12) 0.81336(12) 0.0216(3) Uani d . . . 1 . .
H H17 0.805116 0.379658 0.736404 0.026 Uiso calc U . R 1 . .
C C28 0.83686(7) 0.82467(12) 0.92846(12) 0.0224(3) Uani d . . . 1 . .
H H21 0.800122 0.826252 0.983044 0.027 Uiso calc U . R 1 . .
C C29 0.88176(7) 0.92622(12) 0.92594(13) 0.0270(3) Uani d . . . 1 . .
H H24 0.8753 0.996204 0.978589 0.032 Uiso calc U . R 1 . .
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'
N N 0.0311 0.0180 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 O1 C1 . . 116.29(10) ?
C6 N1 C7 . . 109.04(9) ?
O1 C1 H3 . . 109.5 ?
O1 C1 H4 . . 109.5 ?
H3 C1 H4 . . 109.5 ?
O1 C1 H1 . . 109.5 ?
H3 C1 H1 . . 109.5 ?
H4 C1 H1 . . 109.5 ?
O1 C2 C3 . . 123.93(11) ?
O1 C2 C12 . . 116.01(10) ?
C3 C2 C12 . . 120.06(11) ?
C4 C3 C2 . . 119.44(11) ?
C4 C3 H8 . . 120.3 ?
C2 C3 H8 . . 120.3 ?
C3 C4 C5 . . 121.50(11) ?
C3 C4 H7 . . 119.3 ?
C5 C4 H7 . . 119.3 ?
C4 C5 C13 . . 118.26(11) ?
C4 C5 C6 . . 119.95(10) ?
C13 C5 C6 . . 121.73(10) ?
N1 C6 C5 . . 121.94(10) ?
N1 C6 C14 . . 115.01(10) ?
C5 C6 C14 . . 123.03(10) ?
N1 C7 C22 . . 109.70(9) ?
N1 C7 C8 . . 107.28(9) ?
C22 C7 C8 . . 110.48(9) ?
N1 C7 C15 . . 104.30(9) ?
C22 C7 C15 . . 112.35(9) ?
C8 C7 C15 . . 112.41(9) ?
C28 C8 C9 . . 117.87(11) ?
C28 C8 C7 . . 124.37(11) ?
C9 C8 C7 . . 117.75(10) ?
C10 C9 C8 . . 120.92(12) ?
C10 C9 H22 . . 119.5 ?
C8 C9 H22 . . 119.5 ?
C11 C10 C9 . . 120.38(12) ?
C11 C10 H23 . . 119.8 ?
C9 C10 H23 . . 119.8 ?
C29 C11 C10 . . 119.41(12) ?
C29 C11 H2 . . 120.3 ?
C10 C11 H2 . . 120.3 ?
C13 C12 C2 . . 119.85(11) ?
C13 C12 H5 . . 120.1 ?
C2 C12 H5 . . 120.1 ?
C12 C13 C5 . . 120.87(11) ?
C12 C13 H6 . . 119.6 ?
C5 C13 H6 . . 119.6 ?
C6 C14 C15 . . 101.42(9) ?
C6 C14 H9 . . 111.5 ?
C15 C14 H9 . . 111.5 ?
C6 C14 H25 . . 111.5 ?
C15 C14 H25 . . 111.5 ?
H9 C14 H25 . . 109.3 ?
C16 C15 C14 . . 112.47(10) ?
C16 C15 C7 . . 114.36(9) ?
C14 C15 C7 . . 100.93(9) ?
C16 C15 H15 . . 109.6 ?
C14 C15 H15 . . 109.6 ?
C7 C15 H15 . . 109.6 ?
C21 C16 C17 . . 118.15(11) ?
C21 C16 C15 . . 122.19(10) ?
C17 C16 C15 . . 119.66(11) ?
C18 C17 C16 . . 120.78(12) ?
C18 C17 H14 . . 119.6 ?
C16 C17 H14 . . 119.6 ?
C19 C18 C17 . . 120.27(12) ?
C19 C18 H13 . . 119.9 ?
C17 C18 H13 . . 119.9 ?
C18 C19 C20 . . 119.47(12) ?
C18 C19 H12 . . 120.3 ?
C20 C19 H12 . . 120.3 ?
C19 C20 C21 . . 120.29(12) ?
C19 C20 H11 . . 119.9 ?
C21 C20 H11 . . 119.9 ?
C20 C21 C16 . . 121.04(12) ?
C20 C21 H10 . . 119.5 ?
C16 C21 H10 . . 119.5 ?
C23 C22 C27 . . 118.62(11) ?
C23 C22 C7 . . 119.41(10) ?
C27 C22 C7 . . 121.89(10) ?
C24 C23 C22 . . 120.86(11) ?
C24 C23 H20 . . 119.6 ?
C22 C23 H20 . . 119.6 ?
C23 C24 C25 . . 120.15(12) ?
C23 C24 H19 . . 119.9 ?
C25 C24 H19 . . 119.9 ?
C26 C25 C24 . . 119.43(12) ?
C26 C25 H18 . . 120.3 ?
C24 C25 H18 . . 120.3 ?
C25 C26 C27 . . 120.36(12) ?
C25 C26 H16 . . 119.8 ?
C27 C26 H16 . . 119.8 ?
C26 C27 C22 . . 120.55(11) ?
C26 C27 H17 . . 119.7 ?
C22 C27 H17 . . 119.7 ?
C8 C28 C29 . . 120.99(12) ?
C8 C28 H21 . . 119.5 ?
C29 C28 H21 . . 119.5 ?
C11 C29 C28 . . 120.42(12) ?
C11 C29 H24 . . 119.8 ?
C28 C29 H24 . . 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 . 1.3680(14) ?
O1 C1 . 1.4290(16) ?
N1 C6 . 1.2774(15) ?
N1 C7 . 1.4919(14) ?
C1 H3 . 0.98 ?
C1 H4 . 0.98 ?
C1 H1 . 0.98 ?
C2 C3 . 1.3922(17) ?
C2 C12 . 1.3959(17) ?
C3 C4 . 1.3873(16) ?
C3 H8 . 0.95 ?
C4 C5 . 1.3950(16) ?
C4 H7 . 0.95 ?
C5 C13 . 1.4008(17) ?
C5 C6 . 1.4772(16) ?
C6 C14 . 1.5092(16) ?
C7 C22 . 1.5247(16) ?
C7 C8 . 1.5404(16) ?
C7 C15 . 1.5815(16) ?
C8 C28 . 1.3927(17) ?
C8 C9 . 1.4014(17) ?
C9 C10 . 1.3900(18) ?
C9 H22 . 0.95 ?
C10 C11 . 1.385(2) ?
C10 H23 . 0.95 ?
C11 C29 . 1.381(2) ?
C11 H2 . 0.95 ?
C12 C13 . 1.3869(17) ?
C12 H5 . 0.95 ?
C13 H6 . 0.95 ?
C14 C15 . 1.5345(16) ?
C14 H9 . 0.99 ?
C14 H25 . 0.99 ?
C15 C16 . 1.5151(16) ?
C15 H15 . 1.0 ?
C16 C21 . 1.3947(17) ?
C16 C17 . 1.3964(17) ?
C17 C18 . 1.3927(19) ?
C17 H14 . 0.95 ?
C18 C19 . 1.385(2) ?
C18 H13 . 0.95 ?
C19 C20 . 1.386(2) ?
C19 H12 . 0.95 ?
C20 C21 . 1.3871(18) ?
C20 H11 . 0.95 ?
C21 H10 . 0.95 ?
C22 C23 . 1.3914(17) ?
C22 C27 . 1.3918(17) ?
C23 C24 . 1.3864(18) ?
C23 H20 . 0.95 ?
C24 C25 . 1.3866(19) ?
C24 H19 . 0.95 ?
C25 C26 . 1.3865(19) ?
C25 H18 . 0.95 ?
C26 C27 . 1.3883(18) ?
C26 H16 . 0.95 ?
C27 H17 . 0.95 ?
C28 C29 . 1.3942(18) ?
C28 H21 . 0.95 ?
C29 H24 . 0.95 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 O1 C2 C3 . . . . 2.88(16) ?
C1 O1 C2 C12 . . . . -177.72(11) ?
O1 C2 C3 C4 . . . . 178.50(10) ?
C12 C2 C3 C4 . . . . -0.88(17) ?
C2 C3 C4 C5 . . . . 0.66(17) ?
C3 C4 C5 C13 . . . . 0.31(17) ?
C3 C4 C5 C6 . . . . 177.61(10) ?
C7 N1 C6 C5 . . . . -176.07(10) ?
C7 N1 C6 C14 . . . . 2.62(13) ?
C4 C5 C6 N1 . . . . 18.74(16) ?
C13 C5 C6 N1 . . . . -164.06(11) ?
C4 C5 C6 C14 . . . . -159.85(11) ?
C13 C5 C6 C14 . . . . 17.36(17) ?
C6 N1 C7 C22 . . . . 137.27(10) ?
C6 N1 C7 C8 . . . . -102.69(11) ?
C6 N1 C7 C15 . . . . 16.73(12) ?
N1 C7 C8 C28 . . . . 118.19(12) ?
C22 C7 C8 C28 . . . . -122.27(12) ?
C15 C7 C8 C28 . . . . 4.10(15) ?
N1 C7 C8 C9 . . . . -62.56(13) ?
C22 C7 C8 C9 . . . . 56.98(13) ?
C15 C7 C8 C9 . . . . -176.65(10) ?
C28 C8 C9 C10 . . . . 0.93(17) ?
C7 C8 C9 C10 . . . . -178.37(10) ?
C8 C9 C10 C11 . . . . -0.67(18) ?
C9 C10 C11 C29 . . . . 0.00(19) ?
O1 C2 C12 C13 . . . . -179.31(10) ?
C3 C2 C12 C13 . . . . 0.12(17) ?
C2 C12 C13 C5 . . . . 0.87(17) ?
C4 C5 C13 C12 . . . . -1.08(17) ?
C6 C5 C13 C12 . . . . -178.33(10) ?
N1 C6 C14 C15 . . . . -21.20(13) ?
C5 C6 C14 C15 . . . . 157.47(10) ?
C6 C14 C15 C16 . . . . -94.11(11) ?
C6 C14 C15 C7 . . . . 28.19(11) ?
N1 C7 C15 C16 . . . . 92.88(11) ?
C22 C7 C15 C16 . . . . -25.87(13) ?
C8 C7 C15 C16 . . . . -151.23(10) ?
N1 C7 C15 C14 . . . . -28.10(11) ?
C22 C7 C15 C14 . . . . -146.85(10) ?
C8 C7 C15 C14 . . . . 87.80(11) ?
C14 C15 C16 C21 . . . . 35.12(15) ?
C7 C15 C16 C21 . . . . -79.25(14) ?
C14 C15 C16 C17 . . . . -144.35(11) ?
C7 C15 C16 C17 . . . . 101.29(12) ?
C21 C16 C17 C18 . . . . -0.30(18) ?
C15 C16 C17 C18 . . . . 179.19(11) ?
C16 C17 C18 C19 . . . . 0.07(19) ?
C17 C18 C19 C20 . . . . 0.23(19) ?
C18 C19 C20 C21 . . . . -0.28(19) ?
C19 C20 C21 C16 . . . . 0.05(19) ?
C17 C16 C21 C20 . . . . 0.24(18) ?
C15 C16 C21 C20 . . . . -179.23(11) ?
N1 C7 C22 C23 . . . . 169.22(10) ?
C8 C7 C22 C23 . . . . 51.16(14) ?
C15 C7 C22 C23 . . . . -75.25(13) ?
N1 C7 C22 C27 . . . . -14.08(15) ?
C8 C7 C22 C27 . . . . -132.15(11) ?
C15 C7 C22 C27 . . . . 101.45(13) ?
C27 C22 C23 C24 . . . . -1.35(18) ?
C7 C22 C23 C24 . . . . 175.45(11) ?
C22 C23 C24 C25 . . . . 0.3(2) ?
C23 C24 C25 C26 . . . . 0.8(2) ?
C24 C25 C26 C27 . . . . -0.8(2) ?
C25 C26 C27 C22 . . . . -0.2(2) ?
C23 C22 C27 C26 . . . . 1.29(19) ?
C7 C22 C27 C26 . . . . -175.43(12) ?
C9 C8 C28 C29 . . . . -0.55(18) ?
C7 C8 C28 C29 . . . . 178.70(11) ?
C10 C11 C29 C28 . . . . 0.38(19) ?
C8 C28 C29 C11 . . . . -0.10(19) ?
