#------------------------------------------------------------------------------
#$Date: 2025-10-06 13:33:07 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/06/7160693.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_7160693
loop_
_publ_author_name
'Liu, Huizhi'
'Zong, Jiayi'
'Zhang, Boxuan'
'Wang, JiaHao'
'Zheng, Guohui'
'Ke, Miaolin'
'Chen, Fener'
_publ_section_title
;
 Highly regio- and diastereoselective construction of spirocyclic
 compounds via palladium-catalyzed [3 + 2] cycloaddition of vinyl
 methylene cyclic carbonates with pyrrolidinones.
;
_journal_issue                   35
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7951
_journal_page_last               7955
_journal_paper_doi               10.1039/d5ob01194a
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C29 H25 N O3'
_chemical_formula_sum            'C29 H25 N O3'
_chemical_formula_weight         435.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-12-27
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-12-29 deposited with the CCDC.	2025-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.102(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4530(4)
_cell_length_b                   22.8186(15)
_cell_length_c                   15.7558(10)
_cell_measurement_reflns_used    6926
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      67.992
_cell_measurement_theta_min      3.874
_cell_volume                     2284.0(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29726
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.445
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1575 before and 0.0913 after correction.
The Ratio of minimum to maximum transmission is 0.8339.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0103(15)
_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   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0860
_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)+(0.1531P)²+0.6300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2373
_refine_ls_wR_factor_ref         0.2654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2645
_reflns_number_total             4031
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob01194a2.cif
_cod_data_source_block           dcm
_cod_depositor_comments          'Adding full bibliography for 7160693.cif.'
_cod_database_code               7160693
_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   0.926
_shelx_estimated_absorpt_t_min   0.909
_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:
 C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C19(H19), C20(H20),
 C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
2.d X=CH2 refined with riding coordinates:
 C14(H14A,H14B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O1 O 0.7720(5) 0.66562(14) 0.57371(19) 0.0780(10) Uani 1 1 d . . . . .
O2 O 0.9109(4) 0.62526(12) 0.74889(18) 0.0617(8) Uani 1 1 d . . . . .
O3 O 0.2288(4) 0.53706(11) 0.87386(15) 0.0534(7) Uani 1 1 d . . . . .
N1 N 0.4473(5) 0.66534(13) 0.61757(17) 0.0488(7) Uani 1 1 d . . . . .
C1 C 0.3202(7) 0.69497(18) 0.5437(2) 0.0656(11) Uani 1 1 d . . . . .
H1A H 0.176166 0.678439 0.533083 0.079 Uiso 1 1 calc R U . . .
H1B H 0.383086 0.688343 0.491490 0.079 Uiso 1 1 calc R U . . .
C2 C 0.3102(8) 0.76002(19) 0.5609(2) 0.0673(12) Uani 1 1 d . . . . .
C3 C 0.4717(9) 0.7962(2) 0.5433(3) 0.0862(15) Uani 1 1 d . . . . .
H3 H 0.584274 0.779926 0.519488 0.103 Uiso 1 1 calc R U . . .
C4 C 0.4690(13) 0.8553(3) 0.5603(5) 0.117(2) Uani 1 1 d . . . . .
H4 H 0.578774 0.879718 0.547482 0.140 Uiso 1 1 calc R U . . .
C5 C 0.3127(14) 0.8786(3) 0.5947(4) 0.110(2) Uani 1 1 d . . . . .
H5 H 0.314964 0.919550 0.605573 0.131 Uiso 1 1 calc R U . . .
C6 C 0.1459(12) 0.8456(3) 0.6154(3) 0.104(2) Uani 1 1 d . . . . .
H6 H 0.038167 0.862623 0.641427 0.125 Uiso 1 1 calc R U . . .
C7 C 0.1477(10) 0.7835(2) 0.5948(3) 0.0856(15) Uani 1 1 d . . . . .
H7 H 0.035282 0.759075 0.604867 0.103 Uiso 1 1 calc R U . . .
C8 C 0.3569(5) 0.65201(14) 0.6944(2) 0.0411(8) Uani 1 1 d . . . . .
H8A H 0.242551 0.622787 0.680732 0.049 Uiso 1 1 calc R U . . .
H8B H 0.298895 0.687922 0.716573 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5385(5) 0.62727(14) 0.7614(2) 0.0406(8) Uani 1 1 d . . . . .
C10 C 0.6558(6) 0.65599(17) 0.6265(2) 0.0549(10) Uani 1 1 d . . . . .
C11 C 0.7277(5) 0.63415(15) 0.7174(2) 0.0464(8) Uani 1 1 d . . . . .
C12 C 0.5002(5) 0.56225(15) 0.7891(2) 0.0422(8) Uani 1 1 d . . . . .
C13 C 0.6998(5) 0.53728(16) 0.8461(2) 0.0504(9) Uani 1 1 d . . . . .
H13 H 0.831099 0.547281 0.830538 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7056(7) 0.5040(2) 0.9131(3) 0.0778(14) Uani 1 1 d . . . . .
H14A H 0.578483 0.492837 0.931251 0.093 Uiso 1 1 calc R U . . .
H14B H 0.837003 0.490866 0.944112 0.093 Uiso 1 1 calc R U . . .
C15 C 0.3483(5) 0.57329(16) 0.8532(2) 0.0447(8) Uani 1 1 d . . . . .
C16 C 0.3779(5) 0.63452(17) 0.8878(2) 0.0512(9) Uani 1 1 d . . . . .
H16A H 0.412902 0.634035 0.951532 0.061 Uiso 1 1 calc R U . . .
H16B H 0.247922 0.657771 0.870270 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5593(5) 0.66070(15) 0.8495(2) 0.0451(8) Uani 1 1 d . . . . .
H17 H 0.693924 0.647952 0.886406 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5669(5) 0.72694(16) 0.8407(2) 0.0501(9) Uani 1 1 d . . . . .
C19 C 0.4037(7) 0.76331(19) 0.8540(3) 0.0715(12) Uani 1 1 d . . . . .
H19 H 0.283431 0.747193 0.872548 0.086 Uiso 1 1 calc R U . . .
C20 C 0.4152(9) 0.8233(2) 0.8402(4) 0.0910(17) Uani 1 1 d . . . . .
H20 H 0.300114 0.847363 0.848234 0.109 Uiso 1 1 calc R U . . .
C21 C 0.5836(10) 0.8483(2) 0.8160(3) 0.0876(16) Uani 1 1 d . . . . .
H21 H 0.587945 0.889406 0.806909 0.105 Uiso 1 1 calc R U . . .
C22 C 0.7509(10) 0.8131(2) 0.8044(3) 0.0825(14) Uani 1 1 d . . . . .
H22 H 0.871614 0.830067 0.787290 0.099 Uiso 1 1 calc R U . . .
C23 C 0.7431(7) 0.75333(19) 0.8176(3) 0.0636(10) Uani 1 1 d . . . . .
H23 H 0.860535 0.729802 0.810785 0.076 Uiso 1 1 calc R U . . .
C24 C 0.4217(5) 0.52211(15) 0.7139(2) 0.0448(8) Uani 1 1 d . . . . .
C25 C 0.2088(5) 0.51407(16) 0.6812(2) 0.0525(9) Uani 1 1 d . . . . .
H25 H 0.107418 0.532065 0.709807 0.063 Uiso 1 1 calc R U . . .
C26 C 0.1409(6) 0.48084(18) 0.6088(2) 0.0572(10) Uani 1 1 d . . . . .
H26 H -0.005613 0.477305 0.587315 0.069 Uiso 1 1 calc R U . . .
C27 C 0.2840(7) 0.45244(17) 0.5669(3) 0.0618(10) Uani 1 1 d . . . . .
H27 H 0.237473 0.428468 0.517986 0.074 Uiso 1 1 calc R U . . .
C28 C 0.4964(6) 0.45996(17) 0.5982(3) 0.0599(10) Uani 1 1 d . . . . .
H28 H 0.596654 0.441387 0.569713 0.072 Uiso 1 1 calc R U . . .
C29 C 0.5657(6) 0.49403(16) 0.6704(2) 0.0540(9) Uani 1 1 d . . . . .
H29 H 0.712410 0.498427 0.690687 0.065 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C1 120.3(3) . . ?
C10 N1 C1 124.5(3) . . ?
C10 N1 C8 114.6(3) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
N1 C1 C2 110.2(3) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C3 C2 C1 119.2(5) . . ?
C7 C2 C1 121.0(4) . . ?
C7 C2 C3 119.8(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(7) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 H6 122.1 . . ?
C5 C6 C7 115.8(6) . . ?
C7 C6 H6 122.1 . . ?
C2 C7 C6 120.4(6) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N1 C8 H8A 110.5 . . ?
N1 C8 H8B 110.5 . . ?
N1 C8 C9 106.1(2) . . ?
H8A C8 H8B 108.7 . . ?
C9 C8 H8A 110.5 . . ?
C9 C8 H8B 110.5 . . ?
C8 C9 C12 113.4(3) . . ?
C8 C9 C17 111.4(3) . . ?
C11 C9 C8 103.0(3) . . ?
C11 C9 C12 113.7(3) . . ?
C11 C9 C17 113.8(3) . . ?
C17 C9 C12 101.9(2) . . ?
O1 C10 N1 128.1(4) . . ?
O1 C10 C11 125.2(4) . . ?
N1 C10 C11 106.7(3) . . ?
O2 C11 C9 126.8(3) . . ?
O2 C11 C10 123.9(3) . . ?
C10 C11 C9 109.3(3) . . ?
C13 C12 C9 110.6(3) . . ?
C13 C12 C15 103.9(3) . . ?
C15 C12 C9 100.1(2) . . ?
C24 C12 C9 113.6(3) . . ?
C24 C12 C13 111.3(3) . . ?
C24 C12 C15 116.5(3) . . ?
C12 C13 H13 116.8 . . ?
C14 C13 C12 126.3(3) . . ?
C14 C13 H13 116.8 . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
O3 C15 C12 124.7(3) . . ?
O3 C15 C16 125.7(3) . . ?
C16 C15 C12 109.5(3) . . ?
C15 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
C15 C16 C17 106.2(3) . . ?
H16A C16 H16B 108.7 . . ?
C17 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
C9 C17 H17 107.7 . . ?
C16 C17 C9 101.9(3) . . ?
C16 C17 H17 107.7 . . ?
C18 C17 C9 113.7(3) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 H17 107.7 . . ?
C19 C18 C17 123.0(3) . . ?
C19 C18 C23 117.3(4) . . ?
C23 C18 C17 119.7(3) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.1(5) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.7(5) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.3 . . ?
C22 C23 C18 121.3(4) . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C12 122.8(3) . . ?
C25 C24 C29 117.1(3) . . ?
C29 C24 C12 120.0(3) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(4) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.2(4) . . ?
C28 C27 H27 120.9 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.3(3) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.7(3) . . ?
C28 C29 H29 119.6 . . ?
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
O1 C10 1.233(4) . ?
O2 C11 1.216(4) . ?
O3 C15 1.213(4) . ?
N1 C1 1.466(5) . ?
N1 C8 1.464(4) . ?
N1 C10 1.345(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(6) . ?
C2 C3 1.395(6) . ?
C2 C7 1.366(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.335(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.454(8) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.541(4) . ?
C9 C11 1.514(4) . ?
C9 C12 1.578(4) . ?
C9 C17 1.569(5) . ?
C10 C11 1.510(5) . ?
C12 C13 1.545(5) . ?
C12 C15 1.547(4) . ?
C12 C24 1.513(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.295(5) . ?
C14 H14A 0.9500 . ?
C14 H14B 0.9500 . ?
C15 C16 1.500(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.530(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.519(5) . ?
C18 C19 1.386(5) . ?
C18 C23 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.341(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(5) . ?
C24 C29 1.402(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(5) . ?
C29 H29 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
O1 C10 C11 O2 2.1(6) . . . . ?
O1 C10 C11 C9 -179.5(4) . . . . ?
O3 C15 C16 C17 174.3(3) . . . . ?
N1 C1 C2 C3 85.0(4) . . . . ?
N1 C1 C2 C7 -93.8(5) . . . . ?
N1 C8 C9 C11 5.0(3) . . . . ?
N1 C8 C9 C12 -118.3(3) . . . . ?
N1 C8 C9 C17 127.5(3) . . . . ?
N1 C10 C11 O2 -174.7(3) . . . . ?
N1 C10 C11 C9 3.7(4) . . . . ?
C1 N1 C8 C9 -174.2(3) . . . . ?
C1 N1 C10 O1 -6.3(6) . . . . ?
C1 N1 C10 C11 170.4(3) . . . . ?
C1 C2 C3 C4 -178.5(4) . . . . ?
C1 C2 C7 C6 176.6(4) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C3 C2 C7 C6 -2.2(6) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C4 C5 C6 C7 -1.9(8) . . . . ?
C5 C6 C7 C2 2.9(7) . . . . ?
C7 C2 C3 C4 0.3(7) . . . . ?
C8 N1 C1 C2 79.0(4) . . . . ?
C8 N1 C10 O1 -177.0(4) . . . . ?
C8 N1 C10 C11 -0.3(4) . . . . ?
C8 C9 C11 O2 173.0(3) . . . . ?
C8 C9 C11 C10 -5.4(3) . . . . ?
C8 C9 C12 C13 172.0(3) . . . . ?
C8 C9 C12 C15 -78.9(3) . . . . ?
C8 C9 C12 C24 46.1(3) . . . . ?
C8 C9 C17 C16 77.0(3) . . . . ?
C8 C9 C17 C18 -50.6(3) . . . . ?
C9 C12 C13 C14 140.7(4) . . . . ?
C9 C12 C15 O3 158.5(3) . . . . ?
C9 C12 C15 C16 -23.6(3) . . . . ?
C9 C12 C24 C25 -89.8(4) . . . . ?
C9 C12 C24 C29 86.1(4) . . . . ?
C9 C17 C18 C19 109.5(4) . . . . ?
C9 C17 C18 C23 -69.9(4) . . . . ?
C10 N1 C1 C2 -91.1(5) . . . . ?
C10 N1 C8 C9 -3.2(4) . . . . ?
C11 C9 C12 C13 54.8(4) . . . . ?
C11 C9 C12 C15 163.9(3) . . . . ?
C11 C9 C12 C24 -71.2(3) . . . . ?
C11 C9 C17 C16 -167.0(3) . . . . ?
C11 C9 C17 C18 65.4(4) . . . . ?
C12 C9 C11 O2 -63.9(5) . . . . ?
C12 C9 C11 C10 117.8(3) . . . . ?
C12 C9 C17 C16 -44.2(3) . . . . ?
C12 C9 C17 C18 -171.8(3) . . . . ?
C12 C15 C16 C17 -3.5(4) . . . . ?
C12 C24 C25 C26 175.0(3) . . . . ?
C12 C24 C29 C28 -176.1(3) . . . . ?
C13 C12 C15 O3 -87.2(4) . . . . ?
C13 C12 C15 C16 90.7(3) . . . . ?
C13 C12 C24 C25 144.6(3) . . . . ?
C13 C12 C24 C29 -39.6(4) . . . . ?
C15 C12 C13 C14 34.1(5) . . . . ?
C15 C12 C24 C25 25.8(5) . . . . ?
C15 C12 C24 C29 -158.4(3) . . . . ?
C15 C16 C17 C9 29.5(3) . . . . ?
C15 C16 C17 C18 154.6(3) . . . . ?
C16 C17 C18 C19 -9.5(5) . . . . ?
C16 C17 C18 C23 171.1(3) . . . . ?
C17 C9 C11 O2 52.2(5) . . . . ?
C17 C9 C11 C10 -126.2(3) . . . . ?
C17 C9 C12 C13 -68.1(3) . . . . ?
C17 C9 C12 C15 41.0(3) . . . . ?
C17 C9 C12 C24 165.9(2) . . . . ?
C17 C18 C19 C20 -176.4(4) . . . . ?
C17 C18 C23 C22 176.4(4) . . . . ?
C18 C19 C20 C21 -1.6(8) . . . . ?
C19 C18 C23 C22 -3.0(6) . . . . ?
C19 C20 C21 C22 0.0(8) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C21 C22 C23 C18 1.5(7) . . . . ?
C23 C18 C19 C20 3.0(6) . . . . ?
C24 C12 C13 C14 -92.1(5) . . . . ?
C24 C12 C15 O3 35.6(4) . . . . ?
C24 C12 C15 C16 -146.5(3) . . . . ?
C24 C25 C26 C27 2.0(6) . . . . ?
C25 C24 C29 C28 0.0(5) . . . . ?
C25 C26 C27 C28 -2.0(6) . . . . ?
C26 C27 C28 C29 1.1(6) . . . . ?
C27 C28 C29 C24 -0.1(6) . . . . ?
C29 C24 C25 C26 -0.9(5) . . . . ?
