#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:19:41 +0300 (Fri, 05 May 2023) $
#$Revision: 283067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131221.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_7131221
loop_
_publ_author_name
'Xiao, Lei'
'Jin, Lvnan'
'Zhao, Yunbo'
'Guo, Jing'
'Stephan, Douglas W.'
_publ_section_title
;
 B(C₆F₅)₃-catalyzed cyclopropanation of
 3-alkenyl-oxindoles with diazomethanes.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1833
_journal_page_last               1836
_journal_paper_doi               10.1039/d2cc06744g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C27 H22 Br N O5'
_chemical_formula_sum            'C27 H22 Br N O5'
_chemical_formula_weight         520.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-10 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.2115(3)
_cell_length_b                   14.3699(3)
_cell_length_c                   24.8145(5)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.56
_cell_volume                     4710.98(17)
_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      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0510
_diffrn_reflns_av_unetI/netI     0.0248
_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       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36413
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.562
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1224 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.8476.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0274
_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)+(0.0397P)²+1.5452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3775
_reflns_number_total             4300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06744g2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7131220--7131221.cif.'
_cod_database_code               7131221
_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.
;
_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:
 C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C27(H27), C9(H9), C24(H24), C5(H5), C12(H12), C10(H10),
 C4(H4), C1(H1), C11(H11), C3(H3), C2(H2)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C18(H18A,H18B,H18C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 1.07271(2) 0.49226(2) 0.41742(2) 0.04023(9) Uani 1 1 d . . . . .
O1 O 0.73579(9) 0.79532(9) 0.44912(5) 0.0304(3) Uani 1 1 d . . . . .
O5 O 0.62794(10) 0.57437(9) 0.30558(5) 0.0338(3) Uani 1 1 d . . . . .
O3 O 0.73839(10) 0.88092(9) 0.24825(5) 0.0346(3) Uani 1 1 d . . . . .
O4 O 0.63068(10) 0.69195(10) 0.24636(5) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.56531(10) 0.76447(10) 0.45657(5) 0.0226(3) Uani 1 1 d . . . . .
O2 O 0.58031(11) 0.90060(12) 0.27855(6) 0.0466(4) Uani 1 1 d . . . . .
C15 C 0.65325(12) 0.77788(11) 0.42913(6) 0.0225(3) Uani 1 1 d . . . . .
C19 C 0.70383(11) 0.71225(12) 0.33438(6) 0.0216(3) Uani 1 1 d . . . . .
C13 C 0.51677(12) 0.75580(11) 0.36785(6) 0.0226(3) Uani 1 1 d . . . . .
C8 C 0.48328(12) 0.75104(11) 0.42132(6) 0.0219(3) Uani 1 1 d . . . . .
C22 C 0.79353(12) 0.66191(11) 0.35745(6) 0.0215(3) Uani 1 1 d . . . . .
C14 C 0.62897(12) 0.76846(11) 0.36996(6) 0.0223(3) Uani 1 1 d . . . . .
C23 C 0.78184(13) 0.59349(12) 0.39656(7) 0.0261(3) Uani 1 1 d . . . . .
H23 H 0.716556 0.581263 0.410963 0.031 Uiso 1 1 calc R U . . .
C25 C 0.95889(13) 0.56194(12) 0.39314(7) 0.0267(3) Uani 1 1 d . . . . .
C20 C 0.65096(12) 0.65964(12) 0.28975(6) 0.0238(3) Uani 1 1 d . . . . .
C16 C 0.70086(12) 0.81647(12) 0.33176(6) 0.0241(3) Uani 1 1 d . . . . .
H16 H 0.759321 0.847015 0.350262 0.029 Uiso 1 1 calc R U . . .
C26 C 0.97292(13) 0.62985(12) 0.35491(7) 0.0278(4) Uani 1 1 d . . . . .
H26 H 1.038486 0.642350 0.340963 0.033 Uiso 1 1 calc R U . . .
C7 C 0.55839(13) 0.76832(12) 0.51535(6) 0.0253(3) Uani 1 1 d . . . . .
H7A H 0.496705 0.803220 0.525580 0.030 Uiso 1 1 calc R U . . .
H7B H 0.617569 0.802651 0.529626 0.030 Uiso 1 1 calc R U . . .
C6 C 0.55485(12) 0.67313(12) 0.54083(6) 0.0234(3) Uani 1 1 d . . . . .
C27 C 0.88930(12) 0.68005(12) 0.33698(6) 0.0251(3) Uani 1 1 d . . . . .
H27 H 0.897865 0.727132 0.310495 0.030 Uiso 1 1 calc R U . . .
C9 C 0.38307(13) 0.73616(13) 0.43493(7) 0.0276(4) Uani 1 1 d . . . . .
H9 H 0.361735 0.733277 0.471449 0.033 Uiso 1 1 calc R U . . .
C24 C 0.86460(14) 0.54276(13) 0.41485(7) 0.0290(4) Uani 1 1 d . . . . .
H24 H 0.856655 0.496042 0.441605 0.035 Uiso 1 1 calc R U . . .
C17 C 0.66337(13) 0.86937(13) 0.28359(7) 0.0288(4) Uani 1 1 d . . . . .
C5 C 0.47019(13) 0.64561(13) 0.56958(7) 0.0283(4) Uani 1 1 d . . . . .
H5 H 0.414150 0.686637 0.572904 0.034 Uiso 1 1 calc R U . . .
C12 C 0.44749(13) 0.74602(13) 0.32639(7) 0.0288(4) Uani 1 1 d . . . . .
H12 H 0.468636 0.749990 0.289868 0.035 Uiso 1 1 calc R U . . .
C10 C 0.31489(12) 0.72561(14) 0.39253(8) 0.0317(4) Uani 1 1 d . . . . .
H10 H 0.245455 0.714993 0.400346 0.038 Uiso 1 1 calc R U . . .
C4 C 0.46673(15) 0.55832(14) 0.59361(8) 0.0354(4) Uani 1 1 d . . . . .
H4 H 0.408865 0.540185 0.613763 0.042 Uiso 1 1 calc R U . . .
C1 C 0.63607(13) 0.61192(13) 0.53567(7) 0.0309(4) Uani 1 1 d . . . . .
H1 H 0.694523 0.630150 0.516035 0.037 Uiso 1 1 calc R U . . .
C11 C 0.34590(13) 0.73022(14) 0.33915(7) 0.0332(4) Uani 1 1 d . . . . .
H11 H 0.297713 0.722568 0.311086 0.040 Uiso 1 1 calc R U . . .
C3 C 0.54757(19) 0.49780(13) 0.58817(8) 0.0377(4) Uani 1 1 d . . . . .
H3 H 0.545215 0.437951 0.604387 0.045 Uiso 1 1 calc R U . . .
C21 C 0.56649(16) 0.52056(14) 0.26854(9) 0.0397(5) Uani 1 1 d . . . . .
H21A H 0.600894 0.516355 0.233639 0.060 Uiso 1 1 calc R U . . .
H21B H 0.500739 0.551070 0.263833 0.060 Uiso 1 1 calc R U . . .
H21C H 0.556285 0.457874 0.283119 0.060 Uiso 1 1 calc R U . . .
C2 C 0.63173(16) 0.52482(15) 0.55906(8) 0.0379(4) Uani 1 1 d . . . . .
H2 H 0.687050 0.483142 0.555097 0.046 Uiso 1 1 calc R U . . .
C18 C 0.70978(17) 0.92783(17) 0.19882(8) 0.0479(5) Uani 1 1 d . . . . .
H18A H 0.767187 0.927725 0.173807 0.072 Uiso 1 1 calc R U . . .
H18B H 0.690412 0.992162 0.206912 0.072 Uiso 1 1 calc R U . . .
H18C H 0.652406 0.895319 0.182323 0.072 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
C20 O5 C21 115.77(14) . . ?
C17 O3 C18 114.86(15) . . ?
C15 N1 C8 111.49(13) . . ?
C15 N1 C7 123.17(13) . . ?
C8 N1 C7 125.27(13) . . ?
O1 C15 N1 125.96(15) . . ?
O1 C15 C14 127.01(15) . . ?
N1 C15 C14 107.02(13) . . ?
C22 C19 C14 122.45(13) . . ?
C22 C19 C20 113.76(14) . . ?
C20 C19 C14 112.49(13) . . ?
C16 C19 C22 121.21(14) . . ?
C16 C19 C14 59.23(10) . . ?
C16 C19 C20 117.10(13) . . ?
C8 C13 C14 106.63(13) . . ?
C12 C13 C8 119.36(15) . . ?
C12 C13 C14 133.97(15) . . ?
C13 C8 N1 109.83(14) . . ?
C9 C8 N1 127.39(14) . . ?
C9 C8 C13 122.78(15) . . ?
C23 C22 C19 121.27(14) . . ?
C27 C22 C19 119.30(14) . . ?
C27 C22 C23 119.31(15) . . ?
C15 C14 C19 117.69(13) . . ?
C13 C14 C15 104.82(12) . . ?
C13 C14 C19 123.27(13) . . ?
C13 C14 C16 131.15(14) . . ?
C16 C14 C15 115.88(14) . . ?
C16 C14 C19 58.64(10) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.76(16) . . ?
C24 C23 H23 119.6 . . ?
C26 C25 Br1 119.05(13) . . ?
C26 C25 C24 122.10(16) . . ?
C24 C25 Br1 118.85(13) . . ?
O5 C20 C19 110.61(13) . . ?
O4 C20 O5 124.92(16) . . ?
O4 C20 C19 124.45(16) . . ?
C19 C16 C14 62.13(11) . . ?
C19 C16 H16 113.5 . . ?
C19 C16 C17 123.31(14) . . ?
C14 C16 H16 113.5 . . ?
C17 C16 C14 121.62(14) . . ?
C17 C16 H16 113.5 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.80(15) . . ?
C27 C26 H26 120.6 . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
N1 C7 C6 112.70(13) . . ?
H7A C7 H7B 107.8 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C5 C6 C7 120.02(15) . . ?
C5 C6 C1 119.30(17) . . ?
C1 C6 C7 120.68(15) . . ?
C22 C27 C26 120.59(16) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C8 C9 H9 121.6 . . ?
C8 C9 C10 116.83(15) . . ?
C10 C9 H9 121.6 . . ?
C23 C24 H24 120.8 . . ?
C25 C24 C23 118.43(16) . . ?
C25 C24 H24 120.8 . . ?
O3 C17 C16 109.97(14) . . ?
O2 C17 O3 124.62(16) . . ?
O2 C17 C16 125.31(16) . . ?
C6 C5 H5 119.8 . . ?
C6 C5 C4 120.36(17) . . ?
C4 C5 H5 119.8 . . ?
C13 C12 H12 120.6 . . ?
C13 C12 C11 118.88(16) . . ?
C11 C12 H12 120.6 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.64(16) . . ?
C11 C10 H10 119.2 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.00(18) . . ?
C3 C4 H4 120.0 . . ?
C6 C1 H1 119.9 . . ?
C2 C1 C6 120.11(17) . . ?
C2 C1 H1 119.9 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.50(16) . . ?
C10 C11 H11 119.8 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.70(18) . . ?
C2 C3 H3 120.2 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 C2 C3 120.52(18) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Br1 C25 1.9044(16) . ?
O1 C15 1.224(2) . ?
O5 C20 1.322(2) . ?
O5 C21 1.450(2) . ?
O3 C17 1.334(2) . ?
O3 C18 1.450(2) . ?
O4 C20 1.203(2) . ?
N1 C15 1.360(2) . ?
N1 C8 1.406(2) . ?
N1 C7 1.4625(19) . ?
O2 C17 1.192(2) . ?
C15 C14 1.509(2) . ?
C19 C22 1.502(2) . ?
C19 C14 1.552(2) . ?
C19 C20 1.512(2) . ?
C19 C16 1.500(2) . ?
C13 C8 1.400(2) . ?
C13 C14 1.494(2) . ?
C13 C12 1.384(2) . ?
C8 C9 1.383(2) . ?
C22 C23 1.390(2) . ?
C22 C27 1.388(2) . ?
C14 C16 1.509(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(2) . ?
C25 C26 1.373(3) . ?
C25 C24 1.385(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.501(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.508(2) . ?
C6 C5 1.384(2) . ?
C6 C1 1.393(2) . ?
C27 H27 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.393(2) . ?
C24 H24 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.398(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(3) . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.382(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C2 H2 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
Br1 C25 C26 C27 179.46(12) . . . . ?
Br1 C25 C24 C23 -179.50(13) . . . . ?
O1 C15 C14 C19 43.8(2) . . . . ?
O1 C15 C14 C13 -174.96(17) . . . . ?
O1 C15 C14 C16 -22.7(3) . . . . ?
N1 C15 C14 C19 -136.98(14) . . . . ?
N1 C15 C14 C13 4.26(17) . . . . ?
N1 C15 C14 C16 156.52(14) . . . . ?
N1 C8 C9 C10 179.37(17) . . . . ?
N1 C7 C6 C5 -116.84(16) . . . . ?
N1 C7 C6 C1 63.0(2) . . . . ?
C15 N1 C8 C13 -0.19(19) . . . . ?
C15 N1 C8 C9 -179.51(17) . . . . ?
C15 N1 C7 C6 -101.48(18) . . . . ?
C15 C14 C16 C19 108.01(15) . . . . ?
C15 C14 C16 C17 -138.17(16) . . . . ?
C19 C22 C23 C24 175.39(15) . . . . ?
C19 C22 C27 C26 -175.51(15) . . . . ?
C19 C14 C16 C17 113.82(18) . . . . ?
C19 C16 C17 O3 -86.05(19) . . . . ?
C19 C16 C17 O2 97.3(2) . . . . ?
C13 C8 C9 C10 0.1(3) . . . . ?
C13 C14 C16 C19 -108.70(19) . . . . ?
C13 C14 C16 C17 5.1(3) . . . . ?
C13 C12 C11 C10 0.8(3) . . . . ?
C8 N1 C15 O1 176.59(17) . . . . ?
C8 N1 C15 C14 -2.64(18) . . . . ?
C8 N1 C7 C6 81.6(2) . . . . ?
C8 C13 C14 C15 -4.34(17) . . . . ?
C8 C13 C14 C19 134.13(15) . . . . ?
C8 C13 C14 C16 -150.54(17) . . . . ?
C8 C13 C12 C11 -1.0(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C22 C19 C14 C15 4.7(2) . . . . ?
C22 C19 C14 C13 -128.91(16) . . . . ?
C22 C19 C14 C16 109.64(17) . . . . ?
C22 C19 C20 O5 52.63(18) . . . . ?
C22 C19 C20 O4 -129.00(17) . . . . ?
C22 C19 C16 C14 -111.68(15) . . . . ?
C22 C19 C16 C17 137.09(16) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C14 C19 C22 C23 58.4(2) . . . . ?
C14 C19 C22 C27 -125.61(16) . . . . ?
C14 C19 C20 O5 -92.13(16) . . . . ?
C14 C19 C20 O4 86.24(19) . . . . ?
C14 C19 C16 C17 -111.23(17) . . . . ?
C14 C13 C8 N1 2.96(18) . . . . ?
C14 C13 C8 C9 -177.69(16) . . . . ?
C14 C13 C12 C11 176.62(18) . . . . ?
C14 C16 C17 O3 -161.44(15) . . . . ?
C14 C16 C17 O2 22.0(3) . . . . ?
C23 C22 C27 C26 0.6(2) . . . . ?
C25 C26 C27 C22 0.1(2) . . . . ?
C20 C19 C22 C23 -82.46(18) . . . . ?
C20 C19 C22 C27 93.57(18) . . . . ?
C20 C19 C14 C15 145.97(14) . . . . ?
C20 C19 C14 C13 12.3(2) . . . . ?
C20 C19 C14 C16 -109.10(15) . . . . ?
C20 C19 C16 C14 101.27(15) . . . . ?
C20 C19 C16 C17 -10.0(2) . . . . ?
C16 C19 C22 C23 129.47(17) . . . . ?
C16 C19 C22 C27 -54.5(2) . . . . ?
C16 C19 C14 C15 -104.92(16) . . . . ?
C16 C19 C14 C13 121.45(17) . . . . ?
C16 C19 C20 O5 -157.91(14) . . . . ?
C16 C19 C20 O4 20.5(2) . . . . ?
C26 C25 C24 C23 0.8(3) . . . . ?
C7 N1 C15 O1 -0.7(3) . . . . ?
C7 N1 C15 C14 -179.96(14) . . . . ?
C7 N1 C8 C13 177.06(15) . . . . ?
C7 N1 C8 C9 -2.3(3) . . . . ?
C7 C6 C5 C4 -179.40(16) . . . . ?
C7 C6 C1 C2 -179.78(16) . . . . ?
C6 C5 C4 C3 -1.0(3) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C27 C22 C23 C24 -0.6(2) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C5 C6 C1 C2 0.0(3) . . . . ?
C5 C4 C3 C2 0.4(3) . . . . ?
C12 C13 C8 N1 -178.86(15) . . . . ?
C12 C13 C8 C9 0.5(3) . . . . ?
C12 C13 C14 C15 177.86(19) . . . . ?
C12 C13 C14 C19 -43.7(3) . . . . ?
C12 C13 C14 C16 31.7(3) . . . . ?
C4 C3 C2 C1 0.4(3) . . . . ?
C1 C6 C5 C4 0.8(2) . . . . ?
C21 O5 C20 O4 -5.3(3) . . . . ?
C21 O5 C20 C19 173.06(15) . . . . ?
C18 O3 C17 O2 -5.9(3) . . . . ?
C18 O3 C17 C16 177.44(16) . . . . ?
