#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:18:34 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/95/7159584.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_7159584
loop_
_publ_author_name
'Yan, Maying'
'Xiao, Lei'
'Xiong, Jiangkun'
'Jin, Lvnan'
'Stephan, Douglas W.'
'Guo, Jing'
_publ_section_title
;
 Borane catalyzed transesterification of tert-butyl esters using
 α-aryl α-diazoesters.
;
_journal_issue                   41
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8279
_journal_page_last               8283
_journal_paper_doi               10.1039/d3ob01548c
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C26 H20 Br N O5'
_chemical_formula_sum            'C26 H20 Br N O5'
_chemical_formula_weight         506.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-08-31
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-09-04 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                85.519(2)
_cell_angle_beta                 73.196(2)
_cell_angle_gamma                87.607(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7254(5)
_cell_length_b                   11.1393(6)
_cell_length_c                   12.4388(7)
_cell_measurement_reflns_used    394
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      47.82
_cell_measurement_theta_min      3.99
_cell_volume                     1153.59(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      294.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33437
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        59.000
_diffrn_reflns_theta_max         59.000
_diffrn_reflns_theta_min         3.721
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.747
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1020 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.8418.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       Block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0380
_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)+(0.0365P)²+0.9634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2919
_reflns_number_total             3315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob01548c2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7159583--7159585.cif.'
_cod_database_code               7159584
_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   0.910
_shelx_estimated_absorpt_t_min   0.771
_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:
 C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C12(H12), C26(H26), C9(H9), C25(H25), C22(H22), C11(H11), C10(H10),
 C23(H23), C5(H5), C3(H3), C2(H2), C6(H6), C1(H1)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Br1 Br 1.41949(5) 1.04167(4) -0.20812(4) 0.0976(2) Uani 1 1 d . . . . .
O3 O 0.9161(2) 0.67151(17) 0.18592(14) 0.0471(4) Uani 1 1 d . . . . .
O5 O 1.2695(2) 0.50655(16) 0.05600(16) 0.0505(5) Uani 1 1 d . . . . .
O1 O 0.3338(2) 0.70865(18) 0.32304(15) 0.0547(5) Uani 1 1 d . . . . .
O2 O 0.9027(2) 0.5918(2) 0.35952(16) 0.0617(6) Uani 1 1 d . . . . .
N1 N 0.2879(2) 0.68894(19) 0.51552(17) 0.0419(5) Uani 1 1 d . . . . .
O4 O 1.0159(3) 0.4518(2) 0.1207(2) 0.0899(8) Uani 1 1 d . . . . .
C14 C 0.5503(3) 0.6586(2) 0.40951(19) 0.0360(5) Uani 1 1 d . . . . .
C8 C 0.3820(3) 0.6628(2) 0.5895(2) 0.0395(6) Uani 1 1 d . . . . .
C13 C 0.5422(3) 0.6421(2) 0.52874(19) 0.0374(5) Uani 1 1 d . . . . .
C21 C 1.1626(3) 0.7484(2) 0.0638(2) 0.0391(6) Uani 1 1 d . . . . .
C16 C 0.6643(3) 0.6581(2) 0.3113(2) 0.0405(6) Uani 1 1 d . . . . .
H16 H 0.631076 0.674032 0.246895 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3799(3) 0.6884(2) 0.4060(2) 0.0401(6) Uani 1 1 d . . . . .
C18 C 1.0863(3) 0.6501(2) 0.1509(2) 0.0417(6) Uani 1 1 d . . . . .
H18 H 1.127476 0.652508 0.216079 0.050 Uiso 1 1 calc R U . . .
C17 C 0.8367(3) 0.6352(2) 0.2935(2) 0.0418(6) Uani 1 1 d . . . . .
C19 C 1.1159(3) 0.5249(2) 0.1077(2) 0.0449(6) Uani 1 1 d . . . . .
C12 C 0.6535(3) 0.6112(2) 0.5865(2) 0.0471(6) Uani 1 1 d . . . . .
H12 H 0.760026 0.595907 0.547940 0.056 Uiso 1 1 calc R U . . .
C26 C 1.3121(3) 0.7876(2) 0.0603(2) 0.0451(6) Uani 1 1 d . . . . .
H26 H 1.360943 0.756398 0.114064 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3306(3) 0.6559(2) 0.7051(2) 0.0501(7) Uani 1 1 d . . . . .
H9 H 0.223960 0.670285 0.744076 0.060 Uiso 1 1 calc R U . . .
C25 C 1.3898(3) 0.8724(2) -0.0218(2) 0.0524(7) Uani 1 1 d . . . . .
H25 H 1.491967 0.896484 -0.025199 0.063 Uiso 1 1 calc R U . . .
C4 C 0.0744(3) 0.8362(3) 0.5992(2) 0.0478(7) Uani 1 1 d . . . . .
C24 C 1.3148(3) 0.9208(3) -0.0982(2) 0.0531(7) Uani 1 1 d . . . . .
C7 C 0.1168(3) 0.7154(3) 0.5499(2) 0.0501(7) Uani 1 1 d . . . . .
H7A H 0.063764 0.652911 0.605253 0.060 Uiso 1 1 calc R U . . .
H7B H 0.076531 0.713457 0.485065 0.060 Uiso 1 1 calc R U . . .
C22 C 1.0906(3) 0.7982(3) -0.0152(2) 0.0557(7) Uani 1 1 d . . . . .
H22 H 0.989946 0.772560 -0.013783 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6022(4) 0.6035(3) 0.7038(2) 0.0565(7) Uani 1 1 d . . . . .
H11 H 0.675358 0.582561 0.743926 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4446(4) 0.6265(3) 0.7610(2) 0.0576(8) Uani 1 1 d . . . . .
H10 H 0.413897 0.622226 0.839230 0.069 Uiso 1 1 calc R U . . .
C23 C 1.1655(4) 0.8853(3) -0.0959(3) 0.0611(8) Uani 1 1 d . . . . .
H23 H 1.115496 0.919383 -0.147888 0.073 Uiso 1 1 calc R U . . .
C5 C 0.1710(4) 0.9341(3) 0.5605(3) 0.0634(8) Uani 1 1 d . . . . .
H5 H 0.268221 0.925211 0.505640 0.076 Uiso 1 1 calc R U . . .
C3 C -0.0687(4) 0.8515(3) 0.6816(3) 0.0697(9) Uani 1 1 d . . . . .
H3 H -0.135158 0.786314 0.710040 0.084 Uiso 1 1 calc R U . . .
C20 C 1.3138(4) 0.3903(3) 0.0108(3) 0.0642(8) Uani 1 1 d . . . . .
H20A H 1.256389 0.378015 -0.042558 0.096 Uiso 1 1 calc R U . . .
H20B H 1.287553 0.328309 0.070849 0.096 Uiso 1 1 calc R U . . .
H20C H 1.426787 0.387447 -0.025993 0.096 Uiso 1 1 calc R U . . .
C2 C -0.1135(5) 0.9653(5) 0.7222(3) 0.0888(13) Uani 1 1 d . . . . .
H2 H -0.210314 0.975621 0.777254 0.107 Uiso 1 1 calc R U . . .
C6 C 0.1251(5) 1.0461(3) 0.6024(3) 0.0820(11) Uani 1 1 d . . . . .
H6 H 0.191799 1.111537 0.575842 0.098 Uiso 1 1 calc R U . . .
C1 C -0.0172(6) 1.0602(4) 0.6821(4) 0.0902(13) Uani 1 1 d . . . . .
H1 H -0.048355 1.135547 0.709252 0.108 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'
Br Br -0.6763 1.2805 '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
C17 O3 C18 116.98(19) . . ?
C19 O5 C20 116.5(2) . . ?
C8 N1 C7 125.1(2) . . ?
C15 N1 C8 110.7(2) . . ?
C15 N1 C7 124.2(2) . . ?
C13 C14 C15 105.85(19) . . ?
C16 C14 C13 136.8(2) . . ?
C16 C14 C15 117.3(2) . . ?
C13 C8 N1 110.4(2) . . ?
C9 C8 N1 127.0(2) . . ?
C9 C8 C13 122.6(2) . . ?
C8 C13 C14 106.7(2) . . ?
C12 C13 C14 134.0(2) . . ?
C12 C13 C8 119.3(2) . . ?
C26 C21 C18 118.9(2) . . ?
C26 C21 C22 118.6(2) . . ?
C22 C21 C18 122.4(2) . . ?
C14 C16 H16 116.4 . . ?
C14 C16 C17 127.2(2) . . ?
C17 C16 H16 116.4 . . ?
O1 C15 N1 126.3(2) . . ?
O1 C15 C14 127.3(2) . . ?
N1 C15 C14 106.3(2) . . ?
O3 C18 C21 108.7(2) . . ?
O3 C18 H18 109.0 . . ?
O3 C18 C19 107.5(2) . . ?
C21 C18 H18 109.0 . . ?
C21 C18 C19 113.5(2) . . ?
C19 C18 H18 109.0 . . ?
O3 C17 C16 108.9(2) . . ?
O2 C17 O3 123.0(2) . . ?
O2 C17 C16 128.1(2) . . ?
O5 C19 C18 111.0(2) . . ?
O4 C19 O5 124.2(3) . . ?
O4 C19 C18 124.8(2) . . ?
C13 C12 H12 120.8 . . ?
C13 C12 C11 118.4(3) . . ?
C11 C12 H12 120.8 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C8 C9 H9 121.5 . . ?
C8 C9 C10 117.0(3) . . ?
C10 C9 H9 121.5 . . ?
C26 C25 H25 120.4 . . ?
C24 C25 C26 119.2(3) . . ?
C24 C25 H25 120.4 . . ?
C5 C4 C7 121.8(2) . . ?
C5 C4 C3 118.5(3) . . ?
C3 C4 C7 119.7(3) . . ?
C25 C24 Br1 119.0(2) . . ?
C23 C24 Br1 119.6(2) . . ?
C23 C24 C25 121.4(3) . . ?
N1 C7 C4 113.4(2) . . ?
N1 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C4 C7 H7A 108.9 . . ?
C4 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.8(2) . . ?
C11 C10 H10 119.1 . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C2 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C2 H2 119.8 . . ?
C1 C2 C3 120.5(4) . . ?
C1 C2 H2 119.8 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 H6 120.0 . . ?
C2 C1 C6 120.4(4) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
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
Br1 C24 1.900(3) . ?
O3 C18 1.436(3) . ?
O3 C17 1.356(3) . ?
O5 C19 1.323(3) . ?
O5 C20 1.445(3) . ?
O1 C15 1.214(3) . ?
O2 C17 1.195(3) . ?
N1 C8 1.408(3) . ?
N1 C15 1.367(3) . ?
N1 C7 1.453(3) . ?
O4 C19 1.186(3) . ?
C14 C13 1.462(3) . ?
C14 C16 1.335(3) . ?
C14 C15 1.522(3) . ?
C8 C13 1.402(3) . ?
C8 C9 1.374(4) . ?
C13 C12 1.384(4) . ?
C21 C18 1.508(3) . ?
C21 C26 1.381(4) . ?
C21 C22 1.382(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.470(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.518(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.393(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.377(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.369(4) . ?
C4 C7 1.511(4) . ?
C4 C5 1.375(4) . ?
C4 C3 1.381(4) . ?
C24 C23 1.369(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C23 1.377(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.377(4) . ?
C10 H10 0.9300 . ?
C23 H23 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.388(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.400(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C1 1.349(6) . ?
C6 H6 0.9300 . ?
C6 C1 1.359(6) . ?
C1 H1 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
Br1 C24 C23 C22 -179.5(2) . . . . ?
O3 C18 C19 O5 169.09(19) . . . . ?
O3 C18 C19 O4 -12.6(4) . . . . ?
N1 C8 C13 C14 1.2(3) . . . . ?
N1 C8 C13 C12 -178.0(2) . . . . ?
N1 C8 C9 C10 178.8(2) . . . . ?
C14 C13 C12 C11 -180.0(3) . . . . ?
C14 C16 C17 O3 -165.1(2) . . . . ?
C14 C16 C17 O2 15.2(5) . . . . ?
C8 N1 C15 O1 -179.4(2) . . . . ?
C8 N1 C15 C14 0.2(3) . . . . ?
C8 N1 C7 C4 70.5(3) . . . . ?
C8 C13 C12 C11 -1.0(4) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C13 C14 C16 C17 1.6(5) . . . . ?
C13 C14 C15 O1 -179.9(3) . . . . ?
C13 C14 C15 N1 0.5(3) . . . . ?
C13 C8 C9 C10 -0.3(4) . . . . ?
C13 C12 C11 C10 -0.2(4) . . . . ?
C21 C18 C19 O5 48.9(3) . . . . ?
C21 C18 C19 O4 -132.8(3) . . . . ?
C21 C26 C25 C24 2.2(4) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C16 C14 C13 C8 175.9(3) . . . . ?
C16 C14 C13 C12 -5.0(5) . . . . ?
C16 C14 C15 O1 2.4(4) . . . . ?
C16 C14 C15 N1 -177.2(2) . . . . ?
C15 N1 C8 C13 -0.9(3) . . . . ?
C15 N1 C8 C9 179.8(3) . . . . ?
C15 N1 C7 C4 -108.2(3) . . . . ?
C15 C14 C13 C8 -1.1(3) . . . . ?
C15 C14 C13 C12 178.0(3) . . . . ?
C15 C14 C16 C17 178.3(2) . . . . ?
C18 O3 C17 O2 3.1(4) . . . . ?
C18 O3 C17 C16 -176.7(2) . . . . ?
C18 C21 C26 C25 176.4(2) . . . . ?
C18 C21 C22 C23 -177.9(3) . . . . ?
C17 O3 C18 C21 -148.8(2) . . . . ?
C17 O3 C18 C19 88.0(2) . . . . ?
C12 C11 C10 C9 1.2(5) . . . . ?
C26 C21 C18 O3 145.9(2) . . . . ?
C26 C21 C18 C19 -94.6(3) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
C26 C25 C24 Br1 177.9(2) . . . . ?
C26 C25 C24 C23 -1.1(5) . . . . ?
C9 C8 C13 C14 -179.5(2) . . . . ?
C9 C8 C13 C12 1.3(4) . . . . ?
C25 C24 C23 C22 -0.6(5) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C3 C2 C1 -0.6(5) . . . . ?
C7 N1 C8 C13 -179.8(2) . . . . ?
C7 N1 C8 C9 1.0(4) . . . . ?
C7 N1 C15 O1 -0.5(4) . . . . ?
C7 N1 C15 C14 179.1(2) . . . . ?
C7 C4 C5 C6 176.1(3) . . . . ?
C7 C4 C3 C2 -175.8(3) . . . . ?
C22 C21 C18 O3 -36.3(3) . . . . ?
C22 C21 C18 C19 83.3(3) . . . . ?
C22 C21 C26 C25 -1.6(4) . . . . ?
C5 C4 C7 N1 34.8(4) . . . . ?
C5 C4 C3 C2 1.1(5) . . . . ?
C5 C6 C1 C2 1.0(6) . . . . ?
C3 C4 C7 N1 -148.4(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C3 C2 C1 C6 -0.5(6) . . . . ?
C20 O5 C19 O4 1.7(4) . . . . ?
C20 O5 C19 C18 -180.0(2) . . . . ?
