#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:32:34 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290223 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248015.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_7248015
loop_
_publ_author_name
'Zhou, Tongyao'
'Zeng, Jie'
'Liu, Yang'
'Chen, Hang'
'Wang, Haifeng'
'Yan, Qiongjiao'
'Wang, Wei'
'Chen, Fener'
_publ_section_title
;
 Visible-light-induced tandem ring opening/1,6-conjugate addition of
 cyclobutanols with p-quinone methides under metal- and additive-free
 conditions
;
_journal_issue                   3
_journal_name_full               'Green Chemistry'
_journal_page_first              1375
_journal_page_last               1380
_journal_paper_doi               10.1039/D3GC04286C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C32 H41 N O3'
_chemical_formula_weight         487.66
_chemical_name_systematic
'(E)-5-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(4-methoxyphenyl)-5-phenylpentan-1-one oxime'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-10-28 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.354(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.962(3)
_cell_length_b                   9.7854(17)
_cell_length_c                   23.918(5)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.37
_cell_measurement_theta_min      2.51
_cell_volume                     3001.5(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65016
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.506
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-Hexane/EtOAc'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0635
_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)+(0.0567P)²+1.8576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1642
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3147
_reflns_number_total             5325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3gc04286c2.cif
_cod_data_source_block           1_a
_cod_depositor_comments          'Adding full bibliography for 7248015.cif.'
_cod_original_cell_volume        3001.6(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248015
_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   0.987
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.9161(2) 0.3168(3) 0.88964(12) 0.0575(7) Uani 1 1 d . . . . .
C2 C 1.0091(3) 0.2372(3) 0.87209(14) 0.0816(10) Uani 1 1 d . . . . .
H2A H 1.0713 0.2913 0.8802 0.122 Uiso 1 1 calc R U . . .
H2B H 1.0181 0.1530 0.8928 0.122 Uiso 1 1 calc R U . . .
H2C H 0.9958 0.2179 0.8323 0.122 Uiso 1 1 calc R U . . .
C3 C 0.9321(2) 0.3381(3) 0.95397(12) 0.0724(9) Uani 1 1 d . . . . .
H3A H 0.9311 0.4341 0.9623 0.109 Uiso 1 1 d R U . . .
H3B H 0.8771 0.2931 0.9697 0.109 Uiso 1 1 d R U . . .
H3C H 0.9981 0.3002 0.9701 0.109 Uiso 1 1 d R U . . .
C4 C 0.8199(3) 0.2252(3) 0.87563(16) 0.0962(12) Uani 1 1 d . . . . .
H4A H 0.8312 0.1407 0.8960 0.144 Uiso 1 1 calc R U . . .
H4B H 0.7601 0.2706 0.8863 0.144 Uiso 1 1 calc R U . . .
H4C H 0.8081 0.2068 0.8358 0.144 Uiso 1 1 calc R U . . .
C5 C 0.90266(19) 0.4540(3) 0.85820(10) 0.0464(6) Uani 1 1 d . . . . .
C6 C 0.98142(19) 0.5527(3) 0.86238(10) 0.0465(6) Uani 1 1 d . . . . .
C7 C 0.97177(18) 0.6754(2) 0.83171(10) 0.0433(6) Uani 1 1 d . . . . .
C8 C 0.87767(19) 0.6961(3) 0.79642(10) 0.0473(7) Uani 1 1 d . . . . .
H8 H 0.8690 0.7759 0.7751 0.057 Uiso 1 1 calc R U . . .
C9 C 0.79648(19) 0.6029(3) 0.79169(10) 0.0453(6) Uani 1 1 d . . . . .
C10 C 0.81107(19) 0.4841(3) 0.82254(10) 0.0486(7) Uani 1 1 d . . . . .
H10 H 0.7570 0.4208 0.8194 0.058 Uiso 1 1 calc R U . . .
C11 C 1.0601(2) 0.7809(3) 0.83527(11) 0.0553(7) Uani 1 1 d . . . . .
C12 C 1.0886(3) 0.8343(3) 0.89613(13) 0.0794(10) Uani 1 1 d . . . . .
H12A H 1.0279 0.8729 0.9087 0.119 Uiso 1 1 calc R U . . .
H12B H 1.1417 0.9031 0.8971 0.119 Uiso 1 1 calc R U . . .
H12C H 1.1142 0.7601 0.9206 0.119 Uiso 1 1 calc R U . . .
C13 C 1.1559(2) 0.7168(4) 0.81469(16) 0.0851(10) Uani 1 1 d . . . . .
H13A H 1.1807 0.6420 0.8389 0.128 Uiso 1 1 calc R U . . .
H13B H 1.2098 0.7843 0.8155 0.128 Uiso 1 1 calc R U . . .
H13C H 1.1370 0.6841 0.7767 0.128 Uiso 1 1 calc R U . . .
C14 C 1.0288(2) 0.9051(3) 0.79773(13) 0.0701(9) Uani 1 1 d . . . . .
H14A H 1.0133 0.8764 0.7590 0.105 Uiso 1 1 calc R U . . .
H14B H 1.0851 0.9697 0.8015 0.105 Uiso 1 1 calc R U . . .
H14C H 0.9682 0.9472 0.8091 0.105 Uiso 1 1 calc R U . . .
C15 C 0.69402(19) 0.6275(3) 0.75306(10) 0.0516(7) Uani 1 1 d . . . . .
H15 H 0.6671 0.5373 0.7406 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6126(2) 0.6918(3) 0.78487(11) 0.0555(7) Uani 1 1 d . . . . .
C17 C 0.6328(3) 0.8102(4) 0.81569(13) 0.0729(9) Uani 1 1 d . . . . .
H17 H 0.6974 0.8524 0.8169 0.088 Uiso 1 1 calc R U . . .
C18 C 0.5585(3) 0.8674(4) 0.84491(15) 0.0929(12) Uani 1 1 d . . . . .
H18 H 0.5735 0.9466 0.8660 0.111 Uiso 1 1 calc R U . . .
C19 C 0.4626(4) 0.8062(6) 0.84236(18) 0.1014(14) Uani 1 1 d . . . . .
H19 H 0.4122 0.8445 0.8615 0.122 Uiso 1 1 calc R U . . .
C20 C 0.4412(3) 0.6895(5) 0.81188(19) 0.0987(13) Uani 1 1 d . . . . .
H20 H 0.3763 0.6481 0.8104 0.118 Uiso 1 1 calc R U . . .
C21 C 0.5158(2) 0.6324(4) 0.78317(13) 0.0745(9) Uani 1 1 d . . . . .
H21 H 0.5004 0.5528 0.7624 0.089 Uiso 1 1 calc R U . . .
C22 C 0.7056(2) 0.7076(3) 0.69976(11) 0.0571(7) Uani 1 1 d . . . . .
H22A H 0.7225 0.8018 0.7099 0.069 Uiso 1 1 calc R U . . .
H22B H 0.7633 0.6699 0.6830 0.069 Uiso 1 1 calc R U . . .
C23 C 0.6078(2) 0.7045(3) 0.65615(11) 0.0589(8) Uani 1 1 d . . . . .
H23A H 0.5868 0.6103 0.6488 0.071 Uiso 1 1 calc R U . . .
H23B H 0.5519 0.7508 0.6714 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6237(2) 0.7720(3) 0.60107(11) 0.0579(7) Uani 1 1 d . . . . .
H24A H 0.6327 0.8695 0.6070 0.069 Uiso 1 1 calc R U . . .
H24B H 0.6868 0.7364 0.5890 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5329(2) 0.7471(3) 0.55549(11) 0.0544(7) Uani 1 1 d . . . . .
C26 C 0.4503(2) 0.8497(3) 0.54078(10) 0.0496(7) Uani 1 1 d . . . . .
C27 C 0.4346(2) 0.9544(3) 0.57755(12) 0.0632(8) Uani 1 1 d . . . . .
H27 H 0.4776 0.9598 0.6122 0.076 Uiso 1 1 calc R U . . .
C28 C 0.3576(2) 1.0507(3) 0.56450(12) 0.0640(8) Uani 1 1 d . . . . .
H28 H 0.3493 1.1202 0.5900 0.077 Uiso 1 1 calc R U . . .
C29 C 0.2929(2) 1.0441(3) 0.51370(12) 0.0535(7) Uani 1 1 d . . . . .
C30 C 0.3067(2) 0.9404(3) 0.47629(11) 0.0587(8) Uani 1 1 d . . . . .
H30 H 0.2630 0.9347 0.4419 0.070 Uiso 1 1 calc R U . . .
C31 C 0.3841(2) 0.8462(3) 0.48956(11) 0.0557(7) Uani 1 1 d . . . . .
H31 H 0.3928 0.7779 0.4636 0.067 Uiso 1 1 calc R U . . .
C32 C 0.2026(3) 1.2478(4) 0.53262(17) 0.0977(12) Uani 1 1 d . . . . .
H32A H 0.1474 1.3059 0.5152 0.147 Uiso 1 1 calc R U . . .
H32B H 0.2667 1.2984 0.5386 0.147 Uiso 1 1 calc R U . . .
H32C H 0.1865 1.2157 0.5683 0.147 Uiso 1 1 calc R U . . .
N1 N 0.5205(2) 0.6344(3) 0.52828(10) 0.0679(7) Uani 1 1 d . . . . .
O1 O 1.07592(13) 0.53379(19) 0.89649(8) 0.0651(6) Uani 1 1 d . . . . .
H1 H 1.0682 0.4810 0.9222 0.078 Uiso 1 1 calc R U . . .
O2 O 0.60356(18) 0.5416(2) 0.54313(10) 0.0855(7) Uani 1 1 d . . . . .
H2 H 0.5901 0.4690 0.5265 0.128 Uiso 1 1 calc R U . . .
O3 O 0.21344(15) 1.1339(2) 0.49660(9) 0.0718(6) 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
C4 C1 C5 111.9(2) . . ?
C4 C1 C3 106.6(3) . . ?
C5 C1 C3 111.1(2) . . ?
C4 C1 C2 106.8(3) . . ?
C5 C1 C2 110.2(2) . . ?
C3 C1 C2 110.1(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.7 . . ?
C1 C3 H3B 109.3 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.4 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 116.6(2) . . ?
C10 C5 C1 120.8(2) . . ?
C6 C5 C1 122.6(2) . . ?
O1 C6 C5 121.7(2) . . ?
O1 C6 C7 115.3(2) . . ?
C5 C6 C7 123.0(2) . . ?
C8 C7 C6 116.4(2) . . ?
C8 C7 C11 121.1(2) . . ?
C6 C7 C11 122.5(2) . . ?
C9 C8 C7 122.8(2) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C10 C9 C8 118.0(2) . . ?
C10 C9 C15 119.9(2) . . ?
C8 C9 C15 122.1(2) . . ?
C9 C10 C5 123.2(2) . . ?
C9 C10 H10 118.4 . . ?
C5 C10 H10 118.4 . . ?
C14 C11 C7 111.7(2) . . ?
C14 C11 C13 107.1(2) . . ?
C7 C11 C13 109.9(2) . . ?
C14 C11 C12 107.0(2) . . ?
C7 C11 C12 110.8(2) . . ?
C13 C11 C12 110.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C15 C9 113.9(2) . . ?
C22 C15 C16 111.5(2) . . ?
C9 C15 C16 111.6(2) . . ?
C22 C15 H15 106.4 . . ?
C9 C15 H15 106.4 . . ?
C16 C15 H15 106.4 . . ?
C21 C16 C17 118.2(3) . . ?
C21 C16 C15 120.3(3) . . ?
C17 C16 C15 121.5(3) . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.9(4) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C15 113.0(2) . . ?
C23 C22 H22A 109.0 . . ?
C15 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C15 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 112.5(2) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 111.7(2) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
N1 C25 C26 115.6(2) . . ?
N1 C25 C24 122.4(3) . . ?
C26 C25 C24 121.9(3) . . ?
C27 C26 C31 116.7(3) . . ?
C27 C26 C25 121.4(2) . . ?
C31 C26 C25 121.9(2) . . ?
C28 C27 C26 122.1(3) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
O3 C29 C28 124.7(3) . . ?
O3 C29 C30 116.1(2) . . ?
C28 C29 C30 119.2(3) . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C26 121.8(3) . . ?
C30 C31 H31 119.1 . . ?
C26 C31 H31 119.1 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 N1 O2 113.0(2) . . ?
C6 O1 H1 109.5 . . ?
N1 O2 H2 109.5 . . ?
C29 O3 C32 117.1(2) . . ?
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
C1 C4 1.533(4) . ?
C1 C5 1.536(4) . ?
C1 C3 1.537(4) . ?
C1 C2 1.544(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9601 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C10 1.389(3) . ?
C5 C6 1.399(4) . ?
C6 O1 1.382(3) . ?
C6 C7 1.403(3) . ?
C7 C8 1.394(3) . ?
C7 C11 1.535(4) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(3) . ?
C9 C15 1.523(3) . ?
C10 H10 0.9300 . ?
C11 C14 1.531(4) . ?
C11 C13 1.534(4) . ?
C11 C12 1.540(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C22 1.522(4) . ?
C15 C16 1.524(4) . ?
C15 H15 0.9800 . ?
C16 C21 1.378(4) . ?
C16 C17 1.378(4) . ?
C17 C18 1.388(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.361(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.520(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.514(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.503(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N1 1.279(3) . ?
C25 C26 1.473(4) . ?
C26 C27 1.384(4) . ?
C26 C31 1.390(3) . ?
C27 C28 1.376(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(4) . ?
C28 H28 0.9300 . ?
C29 O3 1.370(3) . ?
C29 C30 1.382(4) . ?
C30 C31 1.366(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O3 1.429(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N1 O2 1.414(3) . ?
O1 H1 0.8200 . ?
O2 H2 0.8200 . ?
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
C4 C1 C5 C10 0.7(4) . . . . ?
C3 C1 C5 C10 -118.4(3) . . . . ?
C2 C1 C5 C10 119.3(3) . . . . ?
C4 C1 C5 C6 -177.5(3) . . . . ?
C3 C1 C5 C6 63.5(3) . . . . ?
C2 C1 C5 C6 -58.8(3) . . . . ?
C10 C5 C6 O1 -179.9(2) . . . . ?
C1 C5 C6 O1 -1.7(4) . . . . ?
C10 C5 C6 C7 -1.4(4) . . . . ?
C1 C5 C6 C7 176.8(2) . . . . ?
O1 C6 C7 C8 179.2(2) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
O1 C6 C7 C11 0.5(3) . . . . ?
C5 C6 C7 C11 -178.0(2) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C11 C7 C8 C9 179.5(2) . . . . ?
C7 C8 C9 C10 -1.3(4) . . . . ?
C7 C8 C9 C15 179.8(2) . . . . ?
C8 C9 C10 C5 0.4(4) . . . . ?
C15 C9 C10 C5 179.4(2) . . . . ?
C6 C5 C10 C9 0.9(4) . . . . ?
C1 C5 C10 C9 -177.4(2) . . . . ?
C8 C7 C11 C14 1.6(3) . . . . ?
C6 C7 C11 C14 -179.8(2) . . . . ?
C8 C7 C11 C13 -117.1(3) . . . . ?
C6 C7 C11 C13 61.5(3) . . . . ?
C8 C7 C11 C12 120.7(3) . . . . ?
C6 C7 C11 C12 -60.7(3) . . . . ?
C10 C9 C15 C22 -146.3(2) . . . . ?
C8 C9 C15 C22 32.6(3) . . . . ?
C10 C9 C15 C16 86.3(3) . . . . ?
C8 C9 C15 C16 -94.7(3) . . . . ?
C22 C15 C16 C21 105.0(3) . . . . ?
C9 C15 C16 C21 -126.3(3) . . . . ?
C22 C15 C16 C17 -74.7(3) . . . . ?
C9 C15 C16 C17 54.0(3) . . . . ?
C21 C16 C17 C18 0.9(4) . . . . ?
C15 C16 C17 C18 -179.5(3) . . . . ?
C16 C17 C18 C19 -1.0(5) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C18 C19 C20 C21 -0.2(6) . . . . ?
C17 C16 C21 C20 -0.4(4) . . . . ?
C15 C16 C21 C20 179.9(3) . . . . ?
C19 C20 C21 C16 0.1(5) . . . . ?
C9 C15 C22 C23 167.5(2) . . . . ?
C16 C15 C22 C23 -65.1(3) . . . . ?
C15 C22 C23 C24 -174.1(2) . . . . ?
C22 C23 C24 C25 170.3(3) . . . . ?
C23 C24 C25 N1 -78.7(4) . . . . ?
C23 C24 C25 C26 99.0(3) . . . . ?
N1 C25 C26 C27 158.7(3) . . . . ?
C24 C25 C26 C27 -19.1(4) . . . . ?
N1 C25 C26 C31 -21.1(4) . . . . ?
C24 C25 C26 C31 161.0(3) . . . . ?
C31 C26 C27 C28 0.0(4) . . . . ?
C25 C26 C27 C28 -179.8(3) . . . . ?
C26 C27 C28 C29 0.4(5) . . . . ?
C27 C28 C29 O3 179.5(3) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
O3 C29 C30 C31 179.8(2) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 C26 0.9(4) . . . . ?
C27 C26 C31 C30 -0.7(4) . . . . ?
C25 C26 C31 C30 179.1(3) . . . . ?
C26 C25 N1 O2 178.4(2) . . . . ?
C24 C25 N1 O2 -3.8(4) . . . . ?
C28 C29 O3 C32 4.9(4) . . . . ?
C30 C29 O3 C32 -175.4(3) . . . . ?
