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#$Date: 2025-04-05 05:21:06 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573755.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_1573755
loop_
_publ_author_name
'Meng, Huan'
'Jia, Jun-Song'
'Yang, Peng-Fei'
'Li, Yu-Long'
'Yu, Qiong'
'Shu, Wei'
_publ_section_title
;
 Ni-catalyzed regioselective and site-divergent reductive arylalkylations
 of allylic amines.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              4442
_journal_page_last               4449
_journal_paper_doi               10.1039/d4sc07728h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C27 H31 N O2'
_chemical_formula_sum            'C27 H31 N O2'
_chemical_formula_weight         401.53
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-11-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.104(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5383(6)
_cell_length_b                   9.5231(4)
_cell_length_c                   18.6900(10)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.12
_cell_measurement_theta_min      4.03
_cell_volume                     2214.52(18)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22110
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.257
_diffrn_reflns_theta_min         4.026
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.11
_diffrn_source_power             0.0555
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1673 before and 0.1056 after correction.
The Ratio of minimum to maximum transmission is 0.5426.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0837
_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)+(0.1676P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2105
_refine_ls_wR_factor_ref         0.2218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3657
_reflns_number_total             4341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07728h2.cif
_cod_data_source_block           mh2023112301_0m
_cod_depositor_comments
'Adding full bibliography for 1573755--1573756.cif.'
_cod_database_code               1573755
_shelx_shelxl_version_number     2014/7
_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   0.988
_shelx_estimated_absorpt_t_min   0.983
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C20(H20A,H20B), C12(H12A,H12B), C13(H13A,H13B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C4(H4), C2(H2), C23(H23), C1(H1A), C19(H19), C24(H24), C3(H3),
 C22(H22), C18(H18), C17(H17), C16(H16), C15(H15)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C27(H27A,H27B,H27C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 0.20152(8) 0.72677(13) 0.70918(7) 0.0207(4) Uani 1 1 d . . . . .
O2 O 0.71535(11) 0.25139(15) 0.53086(9) 0.0300(4) Uani 1 1 d . . . . .
N1 N 0.28319(10) 0.51881(16) 0.73872(8) 0.0152(4) Uani 1 1 d . . . . .
C8 C 0.19787(11) 0.60509(18) 0.73082(10) 0.0160(4) Uani 1 1 d . . . . .
C10 C 0.47355(11) 0.50105(18) 0.78809(10) 0.0158(4) Uani 1 1 d . . . . .
H10 H 0.4666 0.3966 0.7847 0.019 Uiso 1 1 calc R U . . .
C25 C 0.65871(13) 0.4721(2) 0.58250(11) 0.0219(4) Uani 1 1 d . . . . .
H25 H 0.6629 0.5233 0.5393 0.026 Uiso 1 1 calc R U . . .
C21 C 0.62073(11) 0.46773(18) 0.70725(10) 0.0168(4) Uani 1 1 d . . . . .
C7 C 0.09628(12) 0.53919(17) 0.75114(10) 0.0167(4) Uani 1 1 d . . . . .
C4 C 0.09932(12) 0.47609(18) 0.81871(10) 0.0186(4) Uani 1 1 d . . . . .
H4 H 0.1650 0.4734 0.8501 0.022 Uiso 1 1 calc R U . . .
C9 C 0.39156(11) 0.56448(18) 0.72909(10) 0.0160(4) Uani 1 1 d . . . . .
H9A H 0.3956 0.6682 0.7314 0.019 Uiso 1 1 calc R U . . .
H9B H 0.4087 0.5344 0.6811 0.019 Uiso 1 1 calc R U . . .
C2 C -0.09060(12) 0.47933(19) 0.72574(11) 0.0201(4) Uani 1 1 d . . . . .
H2 H -0.1559 0.4784 0.6940 0.024 Uiso 1 1 calc R U . . .
C23 C 0.64465(11) 0.32368(19) 0.70896(10) 0.0186(4) Uani 1 1 d . . . . .
H23 H 0.6396 0.2721 0.7519 0.022 Uiso 1 1 calc R U . . .
C5 C 0.00054(12) 0.54177(18) 0.70324(10) 0.0182(4) Uani 1 1 d . . . . .
C26 C 0.68335(12) 0.3295(2) 0.58618(11) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.58829(11) 0.53931(19) 0.77325(10) 0.0178(4) Uani 1 1 d . . . . .
H20A H 0.5929 0.6423 0.7670 0.021 Uiso 1 1 calc R U . . .
H20B H 0.6397 0.5128 0.8156 0.021 Uiso 1 1 calc R U . . .
C1 C -0.08789(12) 0.41865(19) 0.79342(11) 0.0209(4) Uani 1 1 d . . . . .
H1A H -0.1512 0.3780 0.8077 0.025 Uiso 1 1 calc R U . . .
C19 C 0.23097(14) 0.7963(2) 0.91939(11) 0.0233(4) Uani 1 1 d . . . . .
H19 H 0.2527 0.8645 0.8870 0.028 Uiso 1 1 calc R U . . .
C24 C 0.67546(12) 0.25511(19) 0.64954(11) 0.0209(5) Uani 1 1 d . . . . .
H24 H 0.6912 0.1575 0.6519 0.025 Uiso 1 1 calc R U . . .
C14 C 0.30884(13) 0.7146(2) 0.96062(10) 0.0209(4) Uani 1 1 d . . . . .
C3 C 0.00721(12) 0.4171(2) 0.84056(11) 0.0217(4) Uani 1 1 d . . . . .
H3 H 0.0091 0.3762 0.8871 0.026 Uiso 1 1 calc R U . . .
C22 C 0.62771(12) 0.53866(18) 0.64317(11) 0.0190(4) Uani 1 1 d . . . . .
H22 H 0.6108 0.6359 0.6405 0.023 Uiso 1 1 calc R U . . .
C18 C 0.12248(14) 0.7789(2) 0.92527(11) 0.0246(5) Uani 1 1 d . . . . .
H18 H 0.0706 0.8352 0.8971 0.029 Uiso 1 1 calc R U . . .
C12 C 0.45107(12) 0.54394(19) 0.86375(10) 0.0184(4) Uani 1 1 d . . . . .
H12A H 0.3776 0.5127 0.8703 0.022 Uiso 1 1 calc R U . . .
H12B H 0.5018 0.4930 0.8994 0.022 Uiso 1 1 calc R U . . .
C17 C 0.08952(13) 0.6795(2) 0.97224(11) 0.0232(4) Uani 1 1 d . . . . .
H17 H 0.0153 0.6686 0.9767 0.028 Uiso 1 1 calc R U . . .
C16 C 0.16501(14) 0.5964(2) 1.01250(11) 0.0251(5) Uani 1 1 d . . . . .
H16 H 0.1428 0.5277 1.0444 0.030 Uiso 1 1 calc R U . . .
C15 C 0.27399(13) 0.6138(2) 1.00606(11) 0.0241(5) Uani 1 1 d . . . . .
H15 H 0.3253 0.5555 1.0334 0.029 Uiso 1 1 calc R U . . .
C6 C -0.00600(13) 0.6052(2) 0.62920(11) 0.0246(5) Uani 1 1 d . . . . .
H6A H -0.0049 0.7078 0.6331 0.037 Uiso 1 1 calc R U . . .
H6B H -0.0729 0.5754 0.6005 0.037 Uiso 1 1 calc R U . . .
H6C H 0.0555 0.5738 0.6057 0.037 Uiso 1 1 calc R U . . .
C13 C 0.46021(13) 0.7010(2) 0.88060(11) 0.0234(4) Uani 1 1 d . . . . .
H13A H 0.4140 0.7537 0.8430 0.028 Uiso 1 1 calc R U . . .
H13B H 0.5354 0.7315 0.8790 0.028 Uiso 1 1 calc R U . . .
C11 C 0.42703(14) 0.7370(2) 0.95474(11) 0.0248(5) Uani 1 1 d . . . . .
H11A H 0.4697 0.6786 0.9916 0.030 Uiso 1 1 calc R U . . .
H11B H 0.4451 0.8365 0.9657 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7251(2) 0.3222(3) 0.46517(14) 0.0429(6) Uani 1 1 d . . . . .
H27A H 0.7483 0.2557 0.4302 0.064 Uiso 1 1 calc R U . . .
H27B H 0.7783 0.3977 0.4739 0.064 Uiso 1 1 calc R U . . .
H27C H 0.6554 0.3623 0.4460 0.064 Uiso 1 1 calc R U . . .
H1 H 0.2766(14) 0.429(3) 0.7527(12) 0.014(5) 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 0.0181 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
C26 O2 C27 117.26(17) . . ?
C8 N1 C9 123.07(15) . . ?
C8 N1 H1 120.8(12) . . ?
C9 N1 H1 116.1(12) . . ?
O1 C8 N1 123.45(15) . . ?
O1 C8 C7 122.75(13) . . ?
N1 C8 C7 113.79(15) . . ?
C9 C10 H10 107.4 . . ?
C9 C10 C20 109.54(14) . . ?
C20 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C12 C10 C9 112.03(13) . . ?
C12 C10 C20 112.67(13) . . ?
C26 C25 H25 120.5 . . ?
C26 C25 C22 119.04(18) . . ?
C22 C25 H25 120.5 . . ?
C23 C21 C20 120.09(16) . . ?
C22 C21 C23 117.35(17) . . ?
C22 C21 C20 122.55(16) . . ?
C4 C7 C8 118.51(14) . . ?
C4 C7 C5 120.64(16) . . ?
C5 C7 C8 120.85(17) . . ?
C7 C4 H4 119.7 . . ?
C3 C4 C7 120.62(15) . . ?
C3 C4 H4 119.7 . . ?
N1 C9 C10 110.19(14) . . ?
N1 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C5 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C5 121.51(15) . . ?
C21 C23 H23 119.2 . . ?
C24 C23 C21 121.53(17) . . ?
C24 C23 H23 119.2 . . ?
C7 C5 C6 122.58(16) . . ?
C2 C5 C7 117.78(18) . . ?
C2 C5 C6 119.62(15) . . ?
O2 C26 C25 125.09(18) . . ?
O2 C26 C24 114.97(17) . . ?
C25 C26 C24 119.94(18) . . ?
C10 C20 H20A 109.0 . . ?
C10 C20 H20B 109.0 . . ?
C21 C20 C10 113.09(13) . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C2 C1 H1A 119.9 . . ?
C2 C1 C3 120.26(16) . . ?
C3 C1 H1A 119.9 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C14 120.83(18) . . ?
C23 C24 C26 119.87(17) . . ?
C23 C24 H24 120.1 . . ?
C26 C24 H24 120.1 . . ?
C19 C14 C11 120.19(18) . . ?
C15 C14 C19 118.01(16) . . ?
C15 C14 C11 121.80(16) . . ?
C4 C3 C1 119.16(18) . . ?
C4 C3 H3 120.4 . . ?
C1 C3 H3 120.4 . . ?
C25 C22 H22 118.9 . . ?
C21 C22 C25 122.27(16) . . ?
C21 C22 H22 118.9 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.19(16) . . ?
C17 C18 H18 119.9 . . ?
C10 C12 H12A 108.4 . . ?
C10 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 C10 115.67(15) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.80(16) . . ?
C16 C17 H17 120.1 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.77(19) . . ?
C15 C16 H16 120.1 . . ?
C14 C15 C16 121.37(16) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C12 C13 C11 112.47(16) . . ?
H13A C13 H13B 107.8 . . ?
C11 C13 H13A 109.1 . . ?
C11 C13 H13B 109.1 . . ?
C14 C11 C13 114.29(14) . . ?
C14 C11 H11A 108.7 . . ?
C14 C11 H11B 108.7 . . ?
C13 C11 H11A 108.7 . . ?
C13 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
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 C8 1.230(2) . ?
O2 C26 1.373(2) . ?
O2 C27 1.419(3) . ?
N1 C8 1.342(2) . ?
N1 C9 1.4589(19) . ?
N1 H1 0.90(2) . ?
C8 C7 1.510(2) . ?
C10 H10 1.0000 . ?
C10 C9 1.535(2) . ?
C10 C20 1.542(2) . ?
C10 C12 1.531(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(3) . ?
C25 C22 1.396(3) . ?
C21 C23 1.404(3) . ?
C21 C20 1.509(3) . ?
C21 C22 1.387(3) . ?
C7 C4 1.395(3) . ?
C7 C5 1.406(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.390(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C5 1.398(2) . ?
C2 C1 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C5 C6 1.503(3) . ?
C26 C24 1.394(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C1 H1A 0.9500 . ?
C1 C3 1.392(2) . ?
C19 H19 0.9500 . ?
C19 C14 1.403(3) . ?
C19 C18 1.388(3) . ?
C24 H24 0.9500 . ?
C14 C15 1.387(3) . ?
C14 C11 1.514(2) . ?
C3 H3 0.9500 . ?
C22 H22 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.388(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.530(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.396(2) . ?
C15 H15 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C11 1.534(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 C8 C7 C4 -127.25(18) . . . . ?
O1 C8 C7 C5 52.5(2) . . . . ?
O2 C26 C24 C23 179.51(13) . . . . ?
N1 C8 C7 C4 52.6(2) . . . . ?
N1 C8 C7 C5 -127.64(17) . . . . ?
C8 N1 C9 C10 138.07(17) . . . . ?
C8 C7 C4 C3 178.41(16) . . . . ?
C8 C7 C5 C2 -179.70(15) . . . . ?
C8 C7 C5 C6 1.9(3) . . . . ?
C10 C12 C13 C11 174.99(12) . . . . ?
C25 C26 C24 C23 -0.9(2) . . . . ?
C21 C23 C24 C26 0.1(2) . . . . ?
C7 C4 C3 C1 1.5(3) . . . . ?
C4 C7 C5 C2 0.0(3) . . . . ?
C4 C7 C5 C6 -178.40(17) . . . . ?
C9 N1 C8 O1 6.1(3) . . . . ?
C9 N1 C8 C7 -173.78(15) . . . . ?
C9 C10 C20 C21 -68.59(18) . . . . ?
C9 C10 C12 C13 -63.49(17) . . . . ?
C2 C1 C3 C4 -0.5(3) . . . . ?
C23 C21 C20 C10 -73.19(18) . . . . ?
C23 C21 C22 C25 -1.0(2) . . . . ?
C5 C7 C4 C3 -1.3(3) . . . . ?
C5 C2 C1 C3 -0.8(3) . . . . ?
C26 C25 C22 C21 0.1(2) . . . . ?
C20 C10 C9 N1 174.94(14) . . . . ?
C20 C10 C12 C13 60.56(18) . . . . ?
C20 C21 C23 C24 -179.49(13) . . . . ?
C20 C21 C22 C25 179.41(13) . . . . ?
C1 C2 C5 C7 1.0(3) . . . . ?
C1 C2 C5 C6 179.52(17) . . . . ?
C19 C14 C15 C16 -1.9(3) . . . . ?
C19 C14 C11 C13 -65.1(2) . . . . ?
C19 C18 C17 C16 -0.9(3) . . . . ?
C14 C19 C18 C17 -0.1(3) . . . . ?
C22 C25 C26 O2 -179.65(14) . . . . ?
C22 C25 C26 C24 0.8(2) . . . . ?
C22 C21 C23 C24 0.9(2) . . . . ?
C22 C21 C20 C10 106.43(17) . . . . ?
C18 C19 C14 C15 1.5(3) . . . . ?
C18 C19 C14 C11 -178.71(18) . . . . ?
C18 C17 C16 C15 0.5(3) . . . . ?
C12 C10 C9 N1 -59.28(18) . . . . ?
C12 C10 C20 C21 165.99(14) . . . . ?
C12 C13 C11 C14 -67.0(2) . . . . ?
C17 C16 C15 C14 0.9(3) . . . . ?
C15 C14 C11 C13 114.7(2) . . . . ?
C11 C14 C15 C16 178.33(19) . . . . ?
C27 O2 C26 C25 0.7(3) . . . . ?
C27 O2 C26 C24 -179.77(16) . . . . ?
