#------------------------------------------------------------------------------
#$Date: 2021-06-11 04:03:13 +0300 (Fri, 11 Jun 2021) $
#$Revision: 266373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563325.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_1563325
loop_
_publ_author_name
'Zhang, Yajun'
'Jiang, Dandan'
'Fang, Zheng'
'Zhu, Ning'
'Sun, Naixian'
'He, Wei'
'Liu, Chengkou'
'Zhao, Lili'
'Guo, Kai'
_publ_section_title
;
 Photomediated core modification of organic photoredox catalysts in
 radical addition: mechanism and applications
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02258J
_journal_year                    2021
_chemical_formula_sum            'C33 H31 N O5'
_chemical_formula_weight         521.59
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-10 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.515(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2493(6)
_cell_length_b                   16.1549(9)
_cell_length_c                   13.9996(7)
_cell_measurement_reflns_used    4685
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.458
_cell_measurement_theta_min      2.101
_cell_volume                     2747.6(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25642
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.026
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.9677
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6323
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0746
_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)+(0.0900P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.2116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3702
_reflns_number_total             6323
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02258j2.cif
_cod_data_source_block           X
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563325
_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_min   0.983
_shelx_estimated_absorpt_t_max   0.992
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
N N 0.57756(16) 0.02146(12) 0.45969(17) 0.0421(5) Uani 1 1 d . . . . .
C1 C 0.52534(17) 0.08408(14) 0.49374(18) 0.0327(5) Uani 1 1 d . . . . .
O1 O 0.37192(18) 0.21393(14) 0.75124(16) 0.0666(6) Uani 1 1 d . . . . .
C2 C 0.54796(17) 0.16708(14) 0.48767(17) 0.0339(5) Uani 1 1 d . . . . .
H2A H 0.6009 0.1817 0.4627 0.041 Uiso 1 1 calc R U . . .
O2 O 0.20258(18) 0.22748(17) 0.6307(2) 0.0811(8) Uani 1 1 d . . . . .
C3 C 0.49394(17) 0.22980(14) 0.51777(17) 0.0334(5) Uani 1 1 d . . . . .
O3 O 0.6516(2) 0.3482(2) 0.4306(2) 0.1041(10) Uani 1 1 d . . . . .
C4 C 0.51939(18) 0.32024(15) 0.50495(19) 0.0371(5) Uani 1 1 d . U . . .
H4A H 0.4493 0.3499 0.4832 0.045 Uiso 1 1 calc R U . . .
O4 O 0.4825(2) 0.31274(15) 0.32662(17) 0.0709(6) Uani 1 1 d . . . . .
O5 O 0.88352(16) 0.10131(15) 0.29348(17) 0.0665(6) Uani 1 1 d . . . . .
C5 C 0.5573(3) 0.33009(17) 0.4175(2) 0.0522(7) Uani 1 1 d . . . . .
C6 C 0.5179(4) 0.3131(3) 0.2388(3) 0.1018(14) Uani 1 1 d . . . . .
H6A H 0.5251 0.3697 0.2193 0.122 Uiso 1 1 calc R U . . .
H6B H 0.5892 0.2864 0.2599 0.122 Uiso 1 1 calc R U . . .
C7 C 0.4403(4) 0.2709(3) 0.1531(4) 0.104 Uani 1 1 d . . . . .
H7A H 0.4638 0.2714 0.0965 0.156 Uiso 1 1 calc R U . . .
H7B H 0.4340 0.2148 0.1724 0.156 Uiso 1 1 calc R U . . .
H7C H 0.3701 0.2979 0.1318 0.156 Uiso 1 1 calc R U . . .
C8 C 0.5975(2) 0.36265(17) 0.6041(2) 0.0481(6) Uani 1 1 d . U . . .
C9 C 0.6921(2) 0.3250(2) 0.6693(3) 0.0634(8) Uani 1 1 d . . . . .
H9A H 0.7078 0.2711 0.6564 0.076 Uiso 1 1 calc R U . . .
C10 C 0.7653(3) 0.3680(2) 0.7557(3) 0.0759(10) Uani 1 1 d . . . . .
H10A H 0.8293 0.3421 0.8007 0.091 Uiso 1 1 calc R U . . .
C11 C 0.7444(3) 0.4472(2) 0.7749(3) 0.0729(9) Uani 1 1 d . . . . .
H11A H 0.7944 0.4758 0.8318 0.088 Uiso 1 1 calc R U . . .
C12 C 0.6523(3) 0.4834(2) 0.7120(3) 0.0698(9) Uani 1 1 d . . . . .
H12A H 0.6377 0.5374 0.7260 0.084 Uiso 1 1 calc R U . . .
C13 C 0.5776(2) 0.44304(19) 0.6263(2) 0.0554(7) Uani 1 1 d . . . . .
H13A H 0.5135 0.4699 0.5832 0.066 Uiso 1 1 calc R U . . .
C14 C 0.41738(17) 0.20807(14) 0.55898(17) 0.0336(5) Uani 1 1 d . . . . .
C15 C 0.39529(17) 0.12463(14) 0.56548(18) 0.0343(5) Uani 1 1 d . . . . .
H15A H 0.3435 0.1101 0.5919 0.041 Uiso 1 1 calc R U . . .
C16 C 0.35691(19) 0.27370(15) 0.59430(19) 0.0382(5) Uani 1 1 d . . . . .
H16A H 0.4124 0.3124 0.6395 0.046 Uiso 1 1 calc R U . . .
C17 C 0.2992(3) 0.23651(18) 0.6582(2) 0.0532(7) Uani 1 1 d . . . . .
C18 C 0.3279(3) 0.1760(3) 0.8222(3) 0.0877(12) Uani 1 1 d . . . . .
H18A H 0.2874 0.2173 0.8428 0.105 Uiso 1 1 calc R U . . .
H18B H 0.2770 0.1322 0.7858 0.105 Uiso 1 1 calc R U . . .
C19 C 0.4137(4) 0.1425(3) 0.9135(4) 0.105 Uani 1 1 d . . . . .
H19A H 0.3820 0.1184 0.9578 0.158 Uiso 1 1 calc R U . . .
H19B H 0.4531 0.1009 0.8934 0.158 Uiso 1 1 calc R U . . .
H19C H 0.4634 0.1860 0.9503 0.158 Uiso 1 1 calc R U . . .
C20 C 0.2740(2) 0.32473(17) 0.5024(2) 0.0469(6) Uani 1 1 d . . . . .
C21 C 0.2627(3) 0.4086(2) 0.5161(3) 0.0633(8) Uani 1 1 d . . . . .
H21A H 0.3013 0.4330 0.5807 0.076 Uiso 1 1 calc R U . . .
C22 C 0.1928(3) 0.4568(2) 0.4324(3) 0.0836(11) Uani 1 1 d . . . . .
H22A H 0.1871 0.5137 0.4398 0.100 Uiso 1 1 calc R U . . .
C23 C 0.1327(3) 0.4182(3) 0.3391(3) 0.0878(12) Uani 1 1 d . . . . .
H23A H 0.0839 0.4489 0.2838 0.105 Uiso 1 1 calc R U . . .
C24 C 0.1441(3) 0.3357(3) 0.3271(3) 0.0812(11) Uani 1 1 d . . . . .
H24A H 0.1043 0.3104 0.2635 0.097 Uiso 1 1 calc R U . . .
C25 C 0.2153(2) 0.2894(2) 0.4101(2) 0.0618(8) Uani 1 1 d . . . . .
H25A H 0.2223 0.2330 0.4016 0.074 Uiso 1 1 calc R U . . .
C26 C 0.6563(2) 0.04383(15) 0.4176(2) 0.0416(6) Uani 1 1 d . . . . .
C27 C 0.6248(2) 0.06272(19) 0.3146(2) 0.0562(7) Uani 1 1 d . . . . .
H27A H 0.5505 0.0627 0.2705 0.067 Uiso 1 1 calc R U . . .
C28 C 0.7033(2) 0.0821(2) 0.2750(2) 0.0648(9) Uani 1 1 d . . . . .
H28A H 0.6812 0.0947 0.2048 0.078 Uiso 1 1 calc R U . . .
C29 C 0.8130(2) 0.08254(18) 0.3395(2) 0.0505(7) Uani 1 1 d . . . . .
C30 C 0.8453(2) 0.0656(2) 0.4424(2) 0.0630(9) Uani 1 1 d . . . . .
H30A H 0.9195 0.0670 0.4867 0.076 Uiso 1 1 calc R U . . .
C31 C 0.7662(2) 0.0461(2) 0.4810(2) 0.0606(8) Uani 1 1 d . . . . .
H31A H 0.7885 0.0343 0.5515 0.073 Uiso 1 1 calc R U . . .
C32 C 0.9975(3) 0.1119(3) 0.3585(3) 0.0799(11) Uani 1 1 d . . . . .
H32A H 1.0373 0.1248 0.3161 0.120 Uiso 1 1 calc R U . . .
H32B H 1.0059 0.1563 0.4066 0.120 Uiso 1 1 calc R U . . .
H32C H 1.0260 0.0617 0.3964 0.120 Uiso 1 1 calc R U . . .
C33 C 0.55256(17) -0.06171(14) 0.46592(18) 0.0332(5) Uani 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 0.0033 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'
N N 0.0061 0.0033 '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
C33 N C1 120.57(17) . . ?
C33 N C26 119.89(18) . . ?
C1 N C26 119.54(19) . . ?
C2 C1 C33 119.0(2) . 3_656 ?
C2 C1 N 121.75(19) . . ?
C33 C1 N 119.2(2) 3_656 . ?
C17 O1 C18 116.7(3) . . ?
C1 C2 C3 122.3(2) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C14 C3 C2 119.0(2) . . ?
C14 C3 C4 121.3(2) . . ?
C2 C3 C4 119.63(19) . . ?
C5 C4 C8 111.5(2) . . ?
C5 C4 C3 111.0(2) . . ?
C8 C4 C3 115.2(2) . . ?
C5 C4 H4A 106.2 . . ?
C8 C4 H4A 106.2 . . ?
C3 C4 H4A 106.2 . . ?
C5 O4 C6 116.3(3) . . ?
C29 O5 C32 118.4(2) . . ?
O3 C5 O4 122.4(3) . . ?
O3 C5 C4 123.8(3) . . ?
O4 C5 C4 113.8(2) . . ?
C7 C6 O4 109.9(4) . . ?
C7 C6 H6A 109.7 . . ?
O4 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
O4 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.3(3) . . ?
C9 C8 C4 121.2(3) . . ?
C13 C8 C4 120.3(2) . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 H13A 119.8 . . ?
C8 C13 H13A 119.8 . . ?
C15 C14 C3 118.5(2) . . ?
C15 C14 C16 120.08(19) . . ?
C3 C14 C16 121.4(2) . . ?
C14 C15 C33 122.84(19) . 3_656 ?
C14 C15 H15A 118.6 . . ?
C33 C15 H15A 118.6 3_656 . ?
C17 C16 C14 111.7(2) . . ?
C17 C16 C20 110.1(2) . . ?
C14 C16 C20 112.91(19) . . ?
C17 C16 H16A 107.3 . . ?
C14 C16 H16A 107.3 . . ?
C20 C16 H16A 107.3 . . ?
O2 C17 O1 123.4(3) . . ?
O2 C17 C16 126.1(3) . . ?
O1 C17 C16 110.4(2) . . ?
C19 C18 O1 111.8(3) . . ?
C19 C18 H18A 109.3 . . ?
O1 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
O1 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 119.8(3) . . ?
C25 C20 C16 121.3(3) . . ?
C21 C20 C16 118.9(2) . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 H22A 120.7 . . ?
C21 C22 H22A 120.7 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C20 C25 C24 121.1(3) . . ?
C20 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C27 C26 C31 118.4(2) . . ?
C27 C26 N 121.6(2) . . ?
C31 C26 N 120.0(2) . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C30 C29 O5 124.1(3) . . ?
C30 C29 C28 120.1(2) . . ?
O5 C29 C28 115.8(2) . . ?
C29 C30 C31 119.3(3) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
C26 C31 C30 121.6(3) . . ?
C26 C31 H31A 119.2 . . ?
C30 C31 H31A 119.2 . . ?
O5 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N C33 C15 121.49(19) . 3_656 ?
N C33 C1 120.20(19) . 3_656 ?
C15 C33 C1 118.3(2) 3_656 3_656 ?
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
N C33 1.395(3) . ?
N C1 1.412(3) . ?
N C26 1.434(3) . ?
C1 C2 1.384(3) . ?
C1 C33 1.407(3) 3_656 ?
O1 C17 1.326(4) . ?
O1 C18 1.471(4) . ?
C2 C3 1.399(3) . ?
C2 H2A 0.9300 . ?
O2 C17 1.189(3) . ?
C3 C14 1.397(3) . ?
C3 C4 1.526(3) . ?
O3 C5 1.224(3) . ?
C4 C5 1.506(3) . ?
C4 C8 1.523(4) . ?
C4 H4A 0.9800 . ?
O4 C5 1.294(4) . ?
O4 C6 1.481(4) . ?
O5 C29 1.365(3) . ?
O5 C32 1.429(4) . ?
C6 C7 1.406(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.364(4) . ?
C8 C13 1.385(4) . ?
C9 C10 1.396(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.359(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.322(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.378(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.390(3) . ?
C14 C16 1.525(3) . ?
C15 C33 1.395(3) 3_656 ?
C15 H15A 0.9300 . ?
C16 C17 1.514(4) . ?
C16 C20 1.554(4) . ?
C16 H16A 0.9800 . ?
C18 C19 1.435(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.341(4) . ?
C20 C21 1.386(4) . ?
C21 C22 1.404(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.379(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.358(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.387(5) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.366(4) . ?
C26 C31 1.370(4) . ?
C27 C28 1.395(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.371(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.356(4) . ?
C30 C31 1.394(3) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C15 1.395(3) 3_656 ?
C33 C1 1.407(3) 3_656 ?
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
C33 N C1 C2 -179.5(2) . . . . ?
C26 N C1 C2 0.0(3) . . . . ?
C33 N C1 C33 -0.1(4) . . . 3_656 ?
C26 N C1 C33 179.4(2) . . . 3_656 ?
C33 C1 C2 C3 -1.7(3) 3_656 . . . ?
N C1 C2 C3 177.7(2) . . . . ?
C1 C2 C3 C14 2.4(3) . . . . ?
C1 C2 C3 C4 -177.5(2) . . . . ?
C14 C3 C4 C5 -152.7(2) . . . . ?
C2 C3 C4 C5 27.2(3) . . . . ?
C14 C3 C4 C8 79.4(3) . . . . ?
C2 C3 C4 C8 -100.7(3) . . . . ?
C6 O4 C5 O3 2.1(5) . . . . ?
C6 O4 C5 C4 -174.1(3) . . . . ?
C8 C4 C5 O3 19.2(4) . . . . ?
C3 C4 C5 O3 -110.6(3) . . . . ?
C8 C4 C5 O4 -164.7(2) . . . . ?
C3 C4 C5 O4 65.5(3) . . . . ?
C5 O4 C6 C7 163.0(4) . . . . ?
C5 C4 C8 C9 -81.7(3) . . . . ?
C3 C4 C8 C9 45.9(3) . . . . ?
C5 C4 C8 C13 93.8(3) . . . . ?
C3 C4 C8 C13 -138.6(2) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C4 C8 C9 C10 175.7(3) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C11 C12 C13 C8 0.1(5) . . . . ?
C9 C8 C13 C12 0.3(4) . . . . ?
C4 C8 C13 C12 -175.3(3) . . . . ?
C2 C3 C14 C15 -2.0(3) . . . . ?
C4 C3 C14 C15 177.9(2) . . . . ?
C2 C3 C14 C16 179.3(2) . . . . ?
C4 C3 C14 C16 -0.8(3) . . . . ?
C3 C14 C15 C33 1.0(3) . . . 3_656 ?
C16 C14 C15 C33 179.7(2) . . . 3_656 ?
C15 C14 C16 C17 14.5(3) . . . . ?
C3 C14 C16 C17 -166.8(2) . . . . ?
C15 C14 C16 C20 -110.3(2) . . . . ?
C3 C14 C16 C20 68.5(3) . . . . ?
C18 O1 C17 O2 0.0(5) . . . . ?
C18 O1 C17 C16 -179.6(3) . . . . ?
C14 C16 C17 O2 -107.7(3) . . . . ?
C20 C16 C17 O2 18.6(4) . . . . ?
C14 C16 C17 O1 71.8(3) . . . . ?
C20 C16 C17 O1 -161.9(2) . . . . ?
C17 O1 C18 C19 171.0(3) . . . . ?
C17 C16 C20 C25 -89.0(3) . . . . ?
C14 C16 C20 C25 36.6(3) . . . . ?
C17 C16 C20 C21 92.2(3) . . . . ?
C14 C16 C20 C21 -142.2(2) . . . . ?
C25 C20 C21 C22 -2.3(5) . . . . ?
C16 C20 C21 C22 176.5(3) . . . . ?
C20 C21 C22 C23 3.0(5) . . . . ?
C21 C22 C23 C24 -2.5(6) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C21 C20 C25 C24 1.0(5) . . . . ?
C16 C20 C25 C24 -177.8(3) . . . . ?
C23 C24 C25 C20 -0.4(6) . . . . ?
C33 N C26 C27 93.1(3) . . . . ?
C1 N C26 C27 -86.4(3) . . . . ?
C33 N C26 C31 -86.5(3) . . . . ?
C1 N C26 C31 94.0(3) . . . . ?
C31 C26 C27 C28 1.3(5) . . . . ?
N C26 C27 C28 -178.2(3) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C32 O5 C29 C30 -6.4(5) . . . . ?
C32 O5 C29 C28 173.1(3) . . . . ?
C27 C28 C29 C30 -1.1(5) . . . . ?
C27 C28 C29 O5 179.3(3) . . . . ?
O5 C29 C30 C31 -179.2(3) . . . . ?
C28 C29 C30 C31 1.3(5) . . . . ?
C27 C26 C31 C30 -1.1(5) . . . . ?
N C26 C31 C30 178.4(3) . . . . ?
C29 C30 C31 C26 -0.2(5) . . . . ?
C1 N C33 C15 -178.8(2) . . . 3_656 ?
C26 N C33 C15 1.7(3) . . . 3_656 ?
C1 N C33 C1 0.1(4) . . . 3_656 ?
C26 N C33 C1 -179.4(2) . . . 3_656 ?
