#------------------------------------------------------------------------------
#$Date: 2025-06-02 21:20:34 +0300 (Mon, 02 Jun 2025) $
#$Revision: 299904 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570242.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_1570242
loop_
_publ_author_name
'Hu, Fuqiang'
'Zhang, Cefei'
'Liu, Zhihao'
'Xie, Xinyu'
'Zhao, Xiaohu'
'Luo, Yanju'
'Fu, Jielin'
'Li, Baolin'
'Hu, Changwei'
'Su, Zhishan'
'Yu, Zhipeng'
_publ_section_title
;
 Photoswitchable and long-lived seven-membered cyclic singlet diradicals
 for the bioorthogonal photoclick reaction.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              13254
_journal_page_last               13264
_journal_paper_doi               10.1039/d3sc03675h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C22 H14 O3'
_chemical_formula_sum            'C22 H14 O3'
_chemical_formula_weight         326.33
_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     dual
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-03-07 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.607(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4416(17)
_cell_length_b                   16.332(2)
_cell_length_c                   15.0321(19)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.26
_cell_volume                     3253.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64736
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.387
_diffrn_reflns_theta_min         2.552
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9508
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3, Hexane'
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.267
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0376
_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)+(0.0287P)²+1.1420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4819
_reflns_number_total             5977
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03675h2.cif
_cod_data_source_block           yzp044
_cod_depositor_comments
;
Adding full bibliography for 1570241--1570242.cif.

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H28 O6'
_cod_original_formula_weight         652.66
_cod_original_formula_moiety         '2(C22 H14 O3)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570242
_shelx_shelxl_version_number     2019/1
_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_min   0.958
_shelx_estimated_absorpt_t_max   0.977
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
O1A O 0.59587(9) 0.06013(7) 0.35140(8) 0.0456(3) Uani 1 1 d . . . . .
O2A O 0.46946(9) 0.35718(6) 0.37356(7) 0.0384(3) Uani 1 1 d . . . . .
O3A O 0.46544(7) 0.21389(6) 0.21082(6) 0.0276(2) Uani 1 1 d . . . . .
C1A C 0.54063(11) 0.11854(9) 0.33342(10) 0.0290(3) Uani 1 1 d . . . . .
C2A C 0.45830(11) 0.13746(9) 0.38464(9) 0.0267(3) Uani 1 1 d . . . . .
C3A C 0.41438(12) 0.07540(9) 0.42805(10) 0.0326(4) Uani 1 1 d . . . . .
H3A H 0.435399 0.020282 0.423165 0.039 Uiso 1 1 calc R U . . .
C4A C 0.34012(12) 0.09382(10) 0.47836(11) 0.0382(4) Uani 1 1 d . . . . .
H4A H 0.310094 0.051289 0.507902 0.046 Uiso 1 1 calc R U . . .
C5A C 0.30935(13) 0.17414(10) 0.48583(11) 0.0404(4) Uani 1 1 d . . . . .
H5A H 0.258203 0.186449 0.520410 0.048 Uiso 1 1 calc R U . . .
C6A C 0.35267(12) 0.23637(10) 0.44323(10) 0.0362(4) Uani 1 1 d . . . . .
H6A H 0.331429 0.291349 0.448698 0.043 Uiso 1 1 calc R U . . .
C7A C 0.42729(11) 0.21865(9) 0.39241(9) 0.0280(3) Uani 1 1 d . . . . .
C8A C 0.47669(11) 0.28650(9) 0.35095(9) 0.0274(3) Uani 1 1 d . . . . .
C9A C 0.53116(10) 0.26539(8) 0.27337(9) 0.0254(3) Uani 1 1 d . . . . .
C10A C 0.55651(10) 0.17694(8) 0.25937(9) 0.0261(3) Uani 1 1 d . . . . .
C11A C 0.58873(11) 0.33155(8) 0.23673(10) 0.0272(3) Uani 1 1 d . . . . .
C12A C 0.66050(12) 0.37516(9) 0.29552(11) 0.0355(4) Uani 1 1 d . . . . .
H12A H 0.670285 0.363951 0.358394 0.043 Uiso 1 1 calc R U . . .
C13A C 0.71762(12) 0.43483(10) 0.26251(12) 0.0417(4) Uani 1 1 d . . . . .
H13A H 0.767464 0.463868 0.302616 0.050 Uiso 1 1 calc R U . . .
C14A C 0.70233(12) 0.45229(10) 0.17134(12) 0.0401(4) Uani 1 1 d . . . . .
H14A H 0.741067 0.493722 0.148820 0.048 Uiso 1 1 calc R U . . .
C15A C 0.63082(12) 0.40951(9) 0.11316(11) 0.0373(4) Uani 1 1 d . . . . .
H15A H 0.619711 0.422006 0.050561 0.045 Uiso 1 1 calc R U . . .
C16A C 0.57500(11) 0.34832(9) 0.14551(10) 0.0307(3) Uani 1 1 d . . . . .
H16A H 0.527219 0.317864 0.104844 0.037 Uiso 1 1 calc R U . . .
C21A C 0.63189(11) 0.15386(9) 0.20102(10) 0.0292(3) Uani 1 1 d . . . . .
C22A C 0.59845(13) 0.11370(10) 0.12024(10) 0.0360(4) Uani 1 1 d . . . . .
H22A H 0.528763 0.101620 0.102979 0.043 Uiso 1 1 calc R U . . .
C23A C 0.66621(14) 0.09116(11) 0.06465(11) 0.0451(4) Uani 1 1 d . . . . .
H23A H 0.643059 0.063558 0.009446 0.054 Uiso 1 1 calc R U . . .
C24A C 0.76737(14) 0.10883(11) 0.08954(12) 0.0478(5) Uani 1 1 d . . . . .
H24A H 0.813946 0.093362 0.051495 0.057 Uiso 1 1 calc R U . . .
C25A C 0.80093(13) 0.14898(11) 0.16971(13) 0.0476(5) Uani 1 1 d . . . . .
H25A H 0.870588 0.161389 0.186463 0.057 Uiso 1 1 calc R U . . .
C26A C 0.73364(12) 0.17132(10) 0.22590(11) 0.0382(4) Uani 1 1 d . . . . .
H26A H 0.757161 0.198501 0.281295 0.046 Uiso 1 1 calc R U . . .
O1B O 0.79817(10) 0.07513(7) 0.56493(9) 0.0507(3) Uani 1 1 d . . . . .
O2B O 0.83217(9) 0.39843(6) 0.54377(8) 0.0430(3) Uani 1 1 d . . . . .
O3B O 0.65434(8) 0.24377(6) 0.50614(7) 0.0331(3) Uani 1 1 d . . . . .
C1B C 0.79099(12) 0.14756(9) 0.54632(10) 0.0336(4) Uani 1 1 d . . . . .
C2B C 0.71353(11) 0.20075(9) 0.58105(10) 0.0302(3) Uani 1 1 d . . . . .
C3B C 0.72096(11) 0.29234(9) 0.57142(10) 0.0300(3) Uani 1 1 d . . . . .
C4B C 0.80926(11) 0.32675(9) 0.53270(10) 0.0320(3) Uani 1 1 d . . . . .
C5B C 0.86443(12) 0.27069(9) 0.48024(10) 0.0328(4) Uani 1 1 d . . . . .
C6B C 0.93122(13) 0.30298(11) 0.42805(11) 0.0428(4) Uani 1 1 d . . . . .
H6B H 0.938114 0.360644 0.423461 0.051 Uiso 1 1 calc R U . . .
C7B C 0.98753(15) 0.25180(12) 0.38288(12) 0.0514(5) Uani 1 1 d . . . . .
H7B H 1.033450 0.274339 0.347840 0.062 Uiso 1 1 calc R U . . .
C8B C 0.97732(14) 0.16771(12) 0.38849(11) 0.0479(4) Uani 1 1 d . . . . .
H8B H 1.015598 0.132694 0.356680 0.057 Uiso 1 1 calc R U . . .
C9B C 0.91174(13) 0.13468(11) 0.44012(11) 0.0404(4) Uani 1 1 d . . . . .
H9B H 0.905290 0.076928 0.444091 0.048 Uiso 1 1 calc R U . . .
C10B C 0.85500(12) 0.18547(9) 0.48642(10) 0.0332(4) Uani 1 1 d . . . . .
C11B C 0.65903(12) 0.16255(9) 0.64907(10) 0.0330(4) Uani 1 1 d . . . . .
C12B C 0.71395(14) 0.12425(10) 0.72442(11) 0.0433(4) Uani 1 1 d . . . . .
H12B H 0.785540 0.127119 0.734857 0.052 Uiso 1 1 calc R U . . .
C13B C 0.66497(17) 0.08216(11) 0.78404(12) 0.0516(5) Uani 1 1 d . . . . .
H13B H 0.702797 0.056008 0.835234 0.062 Uiso 1 1 calc R U . . .
C14B C 0.56124(17) 0.07815(11) 0.76917(13) 0.0540(5) Uani 1 1 d . . . . .
H14B H 0.527619 0.048015 0.809358 0.065 Uiso 1 1 calc R U . . .
C15B C 0.50589(15) 0.11769(11) 0.69617(13) 0.0503(5) Uani 1 1 d . . . . .
H15B H 0.434261 0.115896 0.687032 0.060 Uiso 1 1 calc R U . . .
C16B C 0.55467(13) 0.16003(10) 0.63618(11) 0.0386(4) Uani 1 1 d . . . . .
H16B H 0.516416 0.187401 0.586063 0.046 Uiso 1 1 calc R U . . .
C21B C 0.67043(11) 0.34988(9) 0.62673(10) 0.0293(3) Uani 1 1 d . . . . .
C22B C 0.71265(12) 0.36705(10) 0.71506(10) 0.0364(4) Uani 1 1 d . . . . .
H22B H 0.771666 0.338888 0.742599 0.044 Uiso 1 1 calc R U . . .
C23B C 0.66910(13) 0.42513(10) 0.76336(11) 0.0406(4) Uani 1 1 d . . . . .
H23B H 0.698325 0.436589 0.824073 0.049 Uiso 1 1 calc R U . . .
C24B C 0.58370(12) 0.46650(9) 0.72416(11) 0.0385(4) Uani 1 1 d . . . . .
H24B H 0.554229 0.506550 0.757511 0.046 Uiso 1 1 calc R U . . .
C25B C 0.54136(13) 0.44945(10) 0.63640(12) 0.0419(4) Uani 1 1 d . . . . .
H25B H 0.482425 0.477856 0.609123 0.050 Uiso 1 1 calc R U . . .
C26B C 0.58393(12) 0.39138(10) 0.58776(11) 0.0394(4) Uani 1 1 d . . . . .
H26B H 0.553923 0.379718 0.527308 0.047 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 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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
C9A O3A C10A 62.73(8) . . ?
O1A C1A C2A 122.10(14) . . ?
O1A C1A C10A 120.38(14) . . ?
C2A C1A C10A 117.48(12) . . ?
C3A C2A C7A 119.72(14) . . ?
C3A C2A C1A 120.30(13) . . ?
C7A C2A C1A 119.93(13) . . ?
C4A C3A C2A 120.03(14) . . ?
C3A C4A C5A 120.20(15) . . ?
C6A C5A C4A 120.30(15) . . ?
C5A C6A C7A 120.06(15) . . ?
C6A C7A C2A 119.69(14) . . ?
C6A C7A C8A 119.40(13) . . ?
C2A C7A C8A 120.83(13) . . ?
O2A C8A C7A 122.14(14) . . ?
O2A C8A C9A 120.25(13) . . ?
C7A C8A C9A 117.46(12) . . ?
O3A C9A C11A 118.72(11) . . ?
O3A C9A C10A 58.66(8) . . ?
C11A C9A C10A 120.06(12) . . ?
O3A C9A C8A 108.12(11) . . ?
C11A C9A C8A 117.86(12) . . ?
C10A C9A C8A 118.34(12) . . ?
O3A C10A C21A 114.09(11) . . ?
O3A C10A C9A 58.61(8) . . ?
C21A C10A C9A 120.99(12) . . ?
O3A C10A C1A 115.07(12) . . ?
C21A C10A C1A 117.84(12) . . ?
C9A C10A C1A 116.11(12) . . ?
C16A C11A C12A 119.55(14) . . ?
C16A C11A C9A 121.37(13) . . ?
C12A C11A C9A 119.04(13) . . ?
C13A C12A C11A 120.04(15) . . ?
C14A C13A C12A 120.13(15) . . ?
C15A C14A C13A 119.86(15) . . ?
C14A C15A C16A 120.30(15) . . ?
C11A C16A C15A 120.09(14) . . ?
C26A C21A C22A 119.63(14) . . ?
C26A C21A C10A 121.65(13) . . ?
C22A C21A C10A 118.72(13) . . ?
C23A C22A C21A 120.28(16) . . ?
C24A C23A C22A 119.91(16) . . ?
C23A C24A C25A 120.01(16) . . ?
C24A C25A C26A 120.40(17) . . ?
C25A C26A C21A 119.77(16) . . ?
C2B O3B C3B 62.72(9) . . ?
O1B C1B C10B 120.99(15) . . ?
O1B C1B C2B 120.78(15) . . ?
C10B C1B C2B 118.20(13) . . ?
O3B C2B C11B 117.87(13) . . ?
O3B C2B C3B 58.70(8) . . ?
C11B C2B C3B 121.95(13) . . ?
O3B C2B C1B 109.30(12) . . ?
C11B C2B C1B 116.19(12) . . ?
C3B C2B C1B 118.41(13) . . ?
O3B C3B C21B 115.78(12) . . ?
O3B C3B C2B 58.58(9) . . ?
C21B C3B C2B 121.87(13) . . ?
O3B C3B C4B 112.22(12) . . ?
C21B C3B C4B 116.07(12) . . ?
C2B C3B C4B 118.28(13) . . ?
O2B C4B C5B 121.97(15) . . ?
O2B C4B C3B 120.12(14) . . ?
C5B C4B C3B 117.91(13) . . ?
C6B C5B C10B 119.19(15) . . ?
C6B C5B C4B 119.49(14) . . ?
C10B C5B C4B 121.22(14) . . ?
C7B C6B C5B 120.43(17) . . ?
C6B C7B C8B 120.20(18) . . ?
C9B C8B C7B 120.13(17) . . ?
C8B C9B C10B 120.31(16) . . ?
C9B C10B C5B 119.75(15) . . ?
C9B C10B C1B 118.56(14) . . ?
C5B C10B C1B 121.56(14) . . ?
C16B C11B C12B 119.18(16) . . ?
C16B C11B C2B 121.27(14) . . ?
C12B C11B C2B 119.43(15) . . ?
C13B C12B C11B 120.40(18) . . ?
C14B C13B C12B 119.88(18) . . ?
C13B C14B C15B 120.28(18) . . ?
C14B C15B C16B 120.04(18) . . ?
C11B C16B C15B 120.16(17) . . ?
C22B C21B C26B 119.12(14) . . ?
C22B C21B C3B 120.73(13) . . ?
C26B C21B C3B 119.99(13) . . ?
C23B C22B C21B 120.10(15) . . ?
C24B C23B C22B 120.51(15) . . ?
C25B C24B C23B 119.56(15) . . ?
C24B C25B C26B 120.40(15) . . ?
C25B C26B C21B 120.31(15) . . ?
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
O1A C1A 1.2114(17) . ?
O2A C8A 1.2118(17) . ?
O3A C9A 1.4473(16) . ?
O3A C10A 1.4482(16) . ?
C1A C2A 1.482(2) . ?
C1A C10A 1.508(2) . ?
C2A C3A 1.389(2) . ?
C2A C7A 1.401(2) . ?
C3A C4A 1.382(2) . ?
C4A C5A 1.386(2) . ?
C5A C6A 1.381(2) . ?
C6A C7A 1.389(2) . ?
C7A C8A 1.482(2) . ?
C8A C9A 1.517(2) . ?
C9A C11A 1.487(2) . ?
C9A C10A 1.5070(19) . ?
C10A C21A 1.495(2) . ?
C11A C16A 1.380(2) . ?
C11A C12A 1.391(2) . ?
C12A C13A 1.383(2) . ?
C13A C14A 1.381(2) . ?
C14A C15A 1.377(2) . ?
C15A C16A 1.386(2) . ?
C21A C26A 1.386(2) . ?
C21A C22A 1.387(2) . ?
C22A C23A 1.385(2) . ?
C23A C24A 1.379(3) . ?
C24A C25A 1.380(3) . ?
C25A C26A 1.386(2) . ?
O1B C1B 1.2156(18) . ?
O2B C4B 1.2150(18) . ?
O3B C2B 1.4476(17) . ?
O3B C3B 1.4494(17) . ?
C1B C10B 1.481(2) . ?
C1B C2B 1.514(2) . ?
C2B C11B 1.490(2) . ?
C2B C3B 1.508(2) . ?
C3B C21B 1.491(2) . ?
C3B C4B 1.515(2) . ?
C4B C5B 1.485(2) . ?
C5B C6B 1.391(2) . ?
C5B C10B 1.402(2) . ?
C6B C7B 1.380(2) . ?
C7B C8B 1.384(3) . ?
C8B C9B 1.378(2) . ?
C9B C10B 1.390(2) . ?
C11B C16B 1.384(2) . ?
C11B C12B 1.393(2) . ?
C12B C13B 1.381(3) . ?
C13B C14B 1.376(3) . ?
C14B C15B 1.379(3) . ?
C15B C16B 1.385(2) . ?
C21B C22B 1.383(2) . ?
C21B C26B 1.388(2) . ?
C22B C23B 1.383(2) . ?
C23B C24B 1.377(2) . ?
C24B C25B 1.375(2) . ?
C25B C26B 1.379(2) . ?
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
O1A C1A C2A C3A -26.5(2) . . . . ?
C10A C1A C2A C3A 155.86(13) . . . . ?
O1A C1A C2A C7A 150.92(15) . . . . ?
C10A C1A C2A C7A -26.71(19) . . . . ?
C7A C2A C3A C4A 0.3(2) . . . . ?
C1A C2A C3A C4A 177.70(13) . . . . ?
C2A C3A C4A C5A -0.1(2) . . . . ?
C3A C4A C5A C6A -0.1(2) . . . . ?
C4A C5A C6A C7A 0.2(2) . . . . ?
C5A C6A C7A C2A 0.0(2) . . . . ?
C5A C6A C7A C8A -176.91(14) . . . . ?
C3A C2A C7A C6A -0.2(2) . . . . ?
C1A C2A C7A C6A -177.64(13) . . . . ?
C3A C2A C7A C8A 176.65(13) . . . . ?
C1A C2A C7A C8A -0.8(2) . . . . ?
C6A C7A C8A O2A 14.9(2) . . . . ?
C2A C7A C8A O2A -161.99(14) . . . . ?
C6A C7A C8A C9A -160.69(13) . . . . ?
C2A C7A C8A C9A 22.44(19) . . . . ?
C10A O3A C9A C11A 109.58(14) . . . . ?
C10A O3A C9A C8A -112.68(12) . . . . ?
O2A C8A C9A O3A -128.43(13) . . . . ?
C7A C8A C9A O3A 47.23(15) . . . . ?
O2A C8A C9A C11A 9.73(19) . . . . ?
C7A C8A C9A C11A -174.61(12) . . . . ?
O2A C8A C9A C10A 168.01(13) . . . . ?
C7A C8A C9A C10A -16.33(18) . . . . ?
C9A O3A C10A C21A -112.83(14) . . . . ?
C9A O3A C10A C1A 106.48(13) . . . . ?
C11A C9A C10A O3A -107.32(13) . . . . ?
C8A C9A C10A O3A 94.90(13) . . . . ?
O3A C9A C10A C21A 101.02(14) . . . . ?
C11A C9A C10A C21A -6.29(19) . . . . ?
C8A C9A C10A C21A -164.08(12) . . . . ?
O3A C9A C10A C1A -104.70(13) . . . . ?
C11A C9A C10A C1A 147.99(13) . . . . ?
C8A C9A C10A C1A -9.80(18) . . . . ?
O1A C1A C10A O3A 147.83(14) . . . . ?
C2A C1A C10A O3A -34.50(17) . . . . ?
O1A C1A C10A C21A 8.7(2) . . . . ?
C2A C1A C10A C21A -173.66(12) . . . . ?
O1A C1A C10A C9A -146.45(14) . . . . ?
C2A C1A C10A C9A 31.22(18) . . . . ?
O3A C9A C11A C16A 4.8(2) . . . . ?
C10A C9A C11A C16A 73.21(18) . . . . ?
C8A C9A C11A C16A -128.90(14) . . . . ?
O3A C9A C11A C12A -172.75(13) . . . . ?
C10A C9A C11A C12A -104.35(16) . . . . ?
C8A C9A C11A C12A 53.54(18) . . . . ?
C16A C11A C12A C13A -0.1(2) . . . . ?
C9A C11A C12A C13A 177.55(14) . . . . ?
C11A C12A C13A C14A 1.2(2) . . . . ?
C12A C13A C14A C15A -0.7(3) . . . . ?
C13A C14A C15A C16A -0.8(2) . . . . ?
C12A C11A C16A C15A -1.5(2) . . . . ?
C9A C11A C16A C15A -179.02(13) . . . . ?
C14A C15A C16A C11A 1.9(2) . . . . ?
O3A C10A C21A C26A 134.97(14) . . . . ?
C9A C10A C21A C26A 68.36(19) . . . . ?
C1A C10A C21A C26A -85.49(18) . . . . ?
O3A C10A C21A C22A -45.28(18) . . . . ?
C9A C10A C21A C22A -111.88(16) . . . . ?
C1A C10A C21A C22A 94.27(16) . . . . ?
C26A C21A C22A C23A 0.0(2) . . . . ?
C10A C21A C22A C23A -179.79(14) . . . . ?
C21A C22A C23A C24A -0.1(2) . . . . ?
C22A C23A C24A C25A -0.1(3) . . . . ?
C23A C24A C25A C26A 0.4(3) . . . . ?
C24A C25A C26A C21A -0.6(3) . . . . ?
C22A C21A C26A C25A 0.4(2) . . . . ?
C10A C21A C26A C25A -179.86(14) . . . . ?
C3B O3B C2B C11B 112.28(15) . . . . ?
C3B O3B C2B C1B -112.15(14) . . . . ?
O1B C1B C2B O3B -127.56(15) . . . . ?
C10B C1B C2B O3B 50.21(17) . . . . ?
O1B C1B C2B C11B 8.8(2) . . . . ?
C10B C1B C2B C11B -173.39(13) . . . . ?
O1B C1B C2B C3B 168.31(14) . . . . ?
C10B C1B C2B C3B -13.92(19) . . . . ?
C2B O3B C3B C21B -113.08(15) . . . . ?
C2B O3B C3B C4B 110.50(14) . . . . ?
C11B C2B C3B O3B -105.40(15) . . . . ?
C1B C2B C3B O3B 96.37(14) . . . . ?
O3B C2B C3B C21B 102.72(15) . . . . ?
C11B C2B C3B C21B -2.7(2) . . . . ?
C1B C2B C3B C21B -160.91(13) . . . . ?
O3B C2B C3B C4B -100.05(14) . . . . ?
C11B C2B C3B C4B 154.55(13) . . . . ?
C1B C2B C3B C4B -3.68(19) . . . . ?
O3B C3B C4B O2B 132.82(14) . . . . ?
C21B C3B C4B O2B -3.5(2) . . . . ?
C2B C3B C4B O2B -162.00(14) . . . . ?
O3B C3B C4B C5B -46.12(17) . . . . ?
C21B C3B C4B C5B 177.60(12) . . . . ?
C2B C3B C4B C5B 19.07(19) . . . . ?
O2B C4B C5B C6B -12.4(2) . . . . ?
C3B C4B C5B C6B 166.51(14) . . . . ?
O2B C4B C5B C10B 163.81(14) . . . . ?
C3B C4B C5B C10B -17.3(2) . . . . ?
C10B C5B C6B C7B 0.0(2) . . . . ?
C4B C5B C6B C7B 176.29(15) . . . . ?
C5B C6B C7B C8B 0.6(3) . . . . ?
C6B C7B C8B C9B -0.8(3) . . . . ?
C7B C8B C9B C10B 0.4(3) . . . . ?
C8B C9B C10B C5B 0.2(2) . . . . ?
C8B C9B C10B C1B -175.65(15) . . . . ?
C6B C5B C10B C9B -0.4(2) . . . . ?
C4B C5B C10B C9B -176.61(14) . . . . ?
C6B C5B C10B C1B 175.33(14) . . . . ?
C4B C5B C10B C1B -0.9(2) . . . . ?
O1B C1B C10B C9B 10.3(2) . . . . ?
C2B C1B C10B C9B -167.47(13) . . . . ?
O1B C1B C10B C5B -165.47(15) . . . . ?
C2B C1B C10B C5B 16.8(2) . . . . ?
O3B C2B C11B C16B 7.2(2) . . . . ?
C3B C2B C11B C16B 75.89(19) . . . . ?
C1B C2B C11B C16B -125.43(15) . . . . ?
O3B C2B C11B C12B -176.77(13) . . . . ?
C3B C2B C11B C12B -108.05(17) . . . . ?
C1B C2B C11B C12B 50.64(19) . . . . ?
C16B C11B C12B C13B 2.0(2) . . . . ?
C2B C11B C12B C13B -174.17(15) . . . . ?
C11B C12B C13B C14B -0.2(3) . . . . ?
C12B C13B C14B C15B -1.6(3) . . . . ?
C13B C14B C15B C16B 1.6(3) . . . . ?
C12B C11B C16B C15B -2.0(2) . . . . ?
C2B C11B C16B C15B 174.08(14) . . . . ?
C14B C15B C16B C11B 0.2(3) . . . . ?
O3B C3B C21B C22B 146.71(14) . . . . ?
C2B C3B C21B C22B 79.13(19) . . . . ?
C4B C3B C21B C22B -78.57(18) . . . . ?
O3B C3B C21B C26B -37.94(19) . . . . ?
C2B C3B C21B C26B -105.52(17) . . . . ?
C4B C3B C21B C26B 96.79(17) . . . . ?
C26B C21B C22B C23B -0.3(2) . . . . ?
C3B C21B C22B C23B 175.10(14) . . . . ?
C21B C22B C23B C24B -0.2(3) . . . . ?
C22B C23B C24B C25B 0.3(3) . . . . ?
C23B C24B C25B C26B 0.0(3) . . . . ?
C24B C25B C26B C21B -0.4(3) . . . . ?
C22B C21B C26B C25B 0.6(2) . . . . ?
C3B C21B C26B C25B -174.85(15) . . . . ?
