#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:24:49 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257622 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240449.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_7240449
loop_
_publ_author_name
'Ma, Xiao-Pan'
'Nong, Cai-Mei'
'Liang, Yu-Feng'
'Xu, Pei-Pei'
'Guo, Xiu-Yun'
'Liang, Cui'
'Pan, Cheng-Xue'
'Su, Gui-Fa'
'Mo, Dong-Liang'
_publ_section_title
;
 An Yb(OTf)3 and visible light relay catalyzed [3 + 2]
 cycloaddition/[3,3]-rearrangement/[4 + 2] cycloaddition in one pot to
 prepare oxazonine-fused endoperoxides
;
_journal_issue                   12
_journal_name_full               'Green Chemistry'
_journal_page_first              3827
_journal_page_last               3834
_journal_paper_doi               10.1039/D0GC00929F
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C35 H35 N O5'
_chemical_formula_weight         549.64
_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_method           SHELXL-2014/7
_audit_update_record
;
2019-10-29 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.037(7)
_cell_angle_beta                 96.282(6)
_cell_angle_gamma                100.049(8)
_cell_formula_units_Z            2
_cell_length_a                   9.3207(8)
_cell_length_b                   10.8786(12)
_cell_length_c                   14.8658(10)
_cell_measurement_reflns_used    2438
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0330
_cell_measurement_theta_min      3.6650
_cell_volume                     1466.5(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11619
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.214
_diffrn_reflns_theta_min         3.538
_exptl_absorpt_coefficient_mu    0.083
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0581
_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)+(0.0504P)²+0.1918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3788
_reflns_number_total             6710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0gc00929f2.cif
_cod_data_source_block           mp-9-50(2)
_cod_depositor_comments
;Adding full bibliography for 7240449.cif.

 Adding full bibliography for 7240449.cif.
;
_cod_database_code               7240449
_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.
;
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
O5 O 0.61807(16) 0.75524(14) 0.10351(10) 0.0464(4) Uani 1 1 d . . . . .
O4 O 0.54824(16) 0.62583(14) 0.06633(9) 0.0455(4) Uani 1 1 d . . . . .
O3 O 0.32635(15) 0.35342(14) 0.19782(10) 0.0465(4) Uani 1 1 d . . . . .
O1 O 0.62039(16) 0.60203(15) 0.43817(10) 0.0504(4) Uani 1 1 d . . . . .
O2 O 0.73700(17) 0.45599(15) 0.38006(11) 0.0541(4) Uani 1 1 d . . . . .
C10 C 0.6373(2) 0.5130(2) 0.37411(14) 0.0402(5) Uani 1 1 d . . . . .
C11 C 0.5187(2) 0.49889(19) 0.29466(14) 0.0374(5) Uani 1 1 d . . . . .
H11 H 0.4368 0.5327 0.3171 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7444(2) 0.7448(2) 0.16442(15) 0.0416(5) Uani 1 1 d . . . . .
H29 H 0.8180 0.7152 0.1300 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3242(2) 0.6214(2) 0.14803(14) 0.0400(5) Uani 1 1 d . . . . .
H19 H 0.3338 0.6496 0.2132 0.048 Uiso 1 1 calc R U . . .
N1 N 0.21108(19) 0.38032(18) 0.24996(13) 0.0490(5) Uani 1 1 d . . . . .
C12 C 0.4585(2) 0.3628(2) 0.25638(15) 0.0415(5) Uani 1 1 d . . . . .
C26 C 0.4684(2) 0.5705(2) 0.13390(13) 0.0385(5) Uani 1 1 d . . . . .
H26 H 0.4381 0.4809 0.1125 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7001(2) 0.65555(19) 0.23144(14) 0.0393(5) Uani 1 1 d . . . . .
H28 H 0.7661 0.6537 0.2827 0.047 Uiso 1 1 calc R U . . .
C30 C 0.8023(2) 0.8776(2) 0.20818(15) 0.0443(5) Uani 1 1 d . . . . .
C15 C 0.1427(2) 0.4572(2) 0.21152(16) 0.0475(6) Uani 1 1 d . . . . .
C17 C 0.1774(2) 0.5220(2) 0.12801(15) 0.0471(6) Uani 1 1 d . . . . .
H17 H 0.1001 0.5715 0.1171 0.056 Uiso 1 1 calc R U . . .
C20 C 0.3081(2) 0.7370(2) 0.10033(15) 0.0456(6) Uani 1 1 d . . . . .
C6 C 1.1219(3) 0.7871(2) 0.45046(15) 0.0514(6) Uani 1 1 d . . . . .
C14 C 0.4731(3) 0.2508(2) 0.30505(18) 0.0568(7) Uani 1 1 d . . . . .
H14A H 0.3888 0.1828 0.2986 0.068 Uiso 1 1 calc R U . . .
H14B H 0.5326 0.2642 0.3641 0.068 Uiso 1 1 calc R U . . .
C9 C 0.7412(3) 0.6384(3) 0.51224(16) 0.0615(7) Uani 1 1 d . . . . .
H9A H 0.7762 0.5643 0.5304 0.074 Uiso 1 1 calc R U . . .
H9B H 0.7069 0.6789 0.5644 0.074 Uiso 1 1 calc R U . . .
C35 C 0.9264(3) 0.9473(2) 0.18286(18) 0.0611(7) Uani 1 1 d . . . . .
H35 H 0.9765 0.9123 0.1394 0.073 Uiso 1 1 calc R U . . .
C13 C 0.5500(3) 0.2742(2) 0.22273(18) 0.0573(7) Uani 1 1 d . . . . .
H13A H 0.6558 0.3016 0.2322 0.069 Uiso 1 1 calc R U . . .
H13B H 0.5121 0.2202 0.1667 0.069 Uiso 1 1 calc R U . . .
C21 C 0.3066(3) 0.8483(2) 0.15181(17) 0.0585(7) Uani 1 1 d . . . . .
H21 H 0.3146 0.8503 0.2149 0.070 Uiso 1 1 calc R U . . .
C7 C 0.9963(3) 0.7052(2) 0.47808(16) 0.0593(7) Uani 1 1 d . . . . .
H7 H 1.0130 0.6282 0.4951 0.071 Uiso 1 1 calc R U . . .
C5 C 1.1132(3) 0.9038(2) 0.42072(17) 0.0598(7) Uani 1 1 d . . . . .
H5 H 1.0238 0.9311 0.4164 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2943(3) 0.7376(3) 0.00586(17) 0.0643(7) Uani 1 1 d . . . . .
H25 H 0.2952 0.6646 -0.0315 0.077 Uiso 1 1 calc R U . . .
C4 C 1.2345(3) 0.9789(3) 0.39774(18) 0.0650(7) Uani 1 1 d . . . . .
H4 H 1.2266 1.0569 0.3786 0.078 Uiso 1 1 calc R U . . .
C8 C 0.8641(3) 0.7268(2) 0.48168(16) 0.0591(7) Uani 1 1 d . . . . .
H8 H 0.8443 0.8027 0.4640 0.071 Uiso 1 1 calc R U . . .
C31 C 0.7299(3) 0.9315(2) 0.27272(19) 0.0619(7) Uani 1 1 d . . . . .
H31 H 0.6456 0.8853 0.2901 0.074 Uiso 1 1 calc R U . . .
C1 C 1.2578(3) 0.7503(3) 0.45348(18) 0.0661(7) Uani 1 1 d . . . . .
H1 H 1.2672 0.6724 0.4722 0.079 Uiso 1 1 calc R U . . .
C2 C 1.3783(3) 0.8260(3) 0.42955(19) 0.0719(8) Uani 1 1 d . . . . .
H2 H 1.4678 0.7990 0.4317 0.086 Uiso 1 1 calc R U . . .
C32 C 0.7809(4) 1.0530(3) 0.3117(2) 0.0772(8) Uani 1 1 d . . . . .
H32 H 0.7314 1.0885 0.3552 0.093 Uiso 1 1 calc R U . . .
C34 C 0.9768(3) 1.0701(3) 0.2223(2) 0.0808(9) Uani 1 1 d . . . . .
H34 H 1.0603 1.1174 0.2048 0.097 Uiso 1 1 calc R U . . .
C3 C 1.3669(3) 0.9410(3) 0.40256(18) 0.0654(7) Uani 1 1 d . . . . .
H3 H 1.4489 0.9932 0.3875 0.079 Uiso 1 1 calc R U . . .
C16 C 0.0147(3) 0.4886(3) 0.25618(19) 0.0707(8) Uani 1 1 d . . . . .
H16A H -0.0733 0.4656 0.2137 0.106 Uiso 1 1 calc R U . . .
H16B H 0.0316 0.5772 0.2751 0.106 Uiso 1 1 calc R U . . .
H16C H 0.0041 0.4432 0.3083 0.106 Uiso 1 1 calc R U . . .
C24 C 0.2792(3) 0.8471(3) -0.0321(2) 0.0808(10) Uani 1 1 d . . . . .
H24 H 0.2678 0.8460 -0.0951 0.097 Uiso 1 1 calc R U . . .
C22 C 0.2934(3) 0.9575(3) 0.1125(2) 0.0782(9) Uani 1 1 d . . . . .
H22 H 0.2933 1.0314 0.1490 0.094 Uiso 1 1 calc R U . . .
C33 C 0.9044(4) 1.1213(3) 0.2863(2) 0.0841(10) Uani 1 1 d . . . . .
H33 H 0.9392 1.2032 0.3130 0.101 Uiso 1 1 calc R U . . .
C23 C 0.2808(4) 0.9561(3) 0.0204(2) 0.0855(10) Uani 1 1 d . . . . .
H23 H 0.2733 1.0292 -0.0064 0.103 Uiso 1 1 calc R U . . .
C27 C 0.5711(2) 0.57888(19) 0.22129(14) 0.0356(5) Uani 1 1 d . . . . .
C18 C 0.1591(3) 0.4287(3) 0.04223(17) 0.0635(7) Uani 1 1 d . . . . .
H18A H 0.1673 0.4740 -0.0101 0.095 Uiso 1 1 calc R U . . .
H18B H 0.0643 0.3751 0.0358 0.095 Uiso 1 1 calc R U . . .
H18C H 0.2343 0.3787 0.0473 0.095 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'
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
C29 O5 O4 106.19(14) . . ?
C26 O4 O5 107.88(13) . . ?
C12 O3 N1 109.87(15) . . ?
C10 O1 C9 115.75(18) . . ?
O2 C10 O1 123.4(2) . . ?
O2 C10 C11 126.0(2) . . ?
O1 C10 C11 110.59(18) . . ?
C10 C11 C27 110.46(16) . . ?
C10 C11 C12 113.56(17) . . ?
C27 C11 C12 111.88(17) . . ?
C10 C11 H11 106.8 . . ?
C27 C11 H11 106.8 . . ?
C12 C11 H11 106.8 . . ?
O5 C29 C28 109.57(16) . . ?
O5 C29 C30 104.15(17) . . ?
C28 C29 C30 113.02(18) . . ?
O5 C29 H29 110.0 . . ?
C28 C29 H29 110.0 . . ?
C30 C29 H29 110.0 . . ?
C20 C19 C26 113.97(17) . . ?
C20 C19 C17 110.06(18) . . ?
C26 C19 C17 115.98(18) . . ?
C20 C19 H19 105.2 . . ?
C26 C19 H19 105.2 . . ?
C17 C19 H19 105.2 . . ?
C15 N1 O3 109.68(17) . . ?
O3 C12 C13 111.67(19) . . ?
O3 C12 C14 115.66(18) . . ?
C13 C12 C14 60.73(15) . . ?
O3 C12 C11 110.69(17) . . ?
C13 C12 C11 124.11(18) . . ?
C14 C12 C11 125.5(2) . . ?
O4 C26 C27 109.23(15) . . ?
O4 C26 C19 114.72(17) . . ?
C27 C26 C19 113.09(16) . . ?
O4 C26 H26 106.4 . . ?
C27 C26 H26 106.4 . . ?
C19 C26 H26 106.4 . . ?
C27 C28 C29 123.1(2) . . ?
C27 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C35 C30 C31 119.0(2) . . ?
C35 C30 C29 120.5(2) . . ?
C31 C30 C29 120.5(2) . . ?
N1 C15 C16 115.4(2) . . ?
N1 C15 C17 127.8(2) . . ?
C16 C15 C17 116.9(2) . . ?
C15 C17 C18 112.3(2) . . ?
C15 C17 C19 111.68(18) . . ?
C18 C17 C19 116.94(17) . . ?
C15 C17 H17 104.9 . . ?
C18 C17 H17 104.9 . . ?
C19 C17 H17 104.9 . . ?
C21 C20 C25 117.2(2) . . ?
C21 C20 C19 119.2(2) . . ?
C25 C20 C19 123.7(2) . . ?
C1 C6 C5 116.9(2) . . ?
C1 C6 C7 120.3(2) . . ?
C5 C6 C7 122.8(2) . . ?
C12 C14 C13 59.45(15) . . ?
C12 C14 H14A 117.8 . . ?
C13 C14 H14A 117.8 . . ?
C12 C14 H14B 117.8 . . ?
C13 C14 H14B 117.8 . . ?
H14A C14 H14B 115.0 . . ?
O1 C9 C8 109.82(19) . . ?
O1 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
O1 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C30 C35 C34 119.9(3) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C12 C13 C14 59.82(14) . . ?
C12 C13 H13A 117.8 . . ?
C14 C13 H13A 117.8 . . ?
C12 C13 H13B 117.8 . . ?
C14 C13 H13B 117.8 . . ?
H13A C13 H13B 114.9 . . ?
C20 C21 C22 122.0(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C8 C7 C6 128.0(3) . . ?
C8 C7 H7 116.0 . . ?
C6 C7 H7 116.0 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C24 C25 C20 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C7 C8 C9 124.8(3) . . ?
C7 C8 H8 117.6 . . ?
C9 C8 H8 117.6 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C2 C1 C6 121.6(2) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C23 C24 C25 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C28 C27 C26 119.34(18) . . ?
C28 C27 C11 123.03(19) . . ?
C26 C27 C11 117.62(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 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
O5 C29 1.432(2) . ?
O5 O4 1.475(2) . ?
O4 C26 1.428(2) . ?
O3 C12 1.411(2) . ?
O3 N1 1.447(2) . ?
O1 C10 1.339(3) . ?
O1 C9 1.461(3) . ?
O2 C10 1.204(2) . ?
C10 C11 1.505(3) . ?
C11 C27 1.524(3) . ?
C11 C12 1.525(3) . ?
C11 H11 0.9800 . ?
C29 C28 1.492(3) . ?
C29 C30 1.512(3) . ?
C29 H29 0.9800 . ?
C19 C20 1.518(3) . ?
C19 C26 1.568(3) . ?
C19 C17 1.571(3) . ?
C19 H19 0.9800 . ?
N1 C15 1.274(3) . ?
C12 C13 1.484(3) . ?
C12 C14 1.489(3) . ?
C26 C27 1.513(3) . ?
C26 H26 0.9800 . ?
C28 C27 1.323(3) . ?
C28 H28 0.9300 . ?
C30 C35 1.376(3) . ?
C30 C31 1.379(3) . ?
C15 C16 1.502(3) . ?
C15 C17 1.518(3) . ?
C17 C18 1.533(3) . ?
C17 H17 0.9800 . ?
C20 C21 1.378(3) . ?
C20 C25 1.397(3) . ?
C6 C1 1.391(3) . ?
C6 C5 1.393(3) . ?
C6 C7 1.463(3) . ?
C14 C13 1.503(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C9 C8 1.500(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C35 C34 1.390(4) . ?
C35 H35 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9300 . ?
C7 C8 1.300(3) . ?
C7 H7 0.9300 . ?
C5 C4 1.368(3) . ?
C5 H5 0.9300 . ?
C25 C24 1.384(4) . ?
C25 H25 0.9300 . ?
C4 C3 1.365(4) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C31 C32 1.376(4) . ?
C31 H31 0.9300 . ?
C1 C2 1.373(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(4) . ?
C2 H2 0.9300 . ?
C32 C33 1.366(4) . ?
C32 H32 0.9300 . ?
C34 C33 1.361(4) . ?
C34 H34 0.9300 . ?
C3 H3 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C24 C23 1.358(4) . ?
C24 H24 0.9300 . ?
C22 C23 1.359(4) . ?
C22 H22 0.9300 . ?
C33 H33 0.9300 . ?
C23 H23 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
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
C29 O5 O4 C26 78.04(17) . . . . ?
C9 O1 C10 O2 7.4(3) . . . . ?
C9 O1 C10 C11 -170.81(17) . . . . ?
O2 C10 C11 C27 -84.0(2) . . . . ?
O1 C10 C11 C27 94.20(19) . . . . ?
O2 C10 C11 C12 42.7(3) . . . . ?
O1 C10 C11 C12 -139.18(18) . . . . ?
O4 O5 C29 C28 -52.9(2) . . . . ?
O4 O5 C29 C30 -174.07(14) . . . . ?
C12 O3 N1 C15 132.81(19) . . . . ?
N1 O3 C12 C13 148.15(17) . . . . ?
N1 O3 C12 C14 81.3(2) . . . . ?
N1 O3 C12 C11 -69.18(19) . . . . ?
C10 C11 C12 O3 165.96(16) . . . . ?
C27 C11 C12 O3 -68.2(2) . . . . ?
C10 C11 C12 C13 -56.9(3) . . . . ?
C27 C11 C12 C13 68.9(3) . . . . ?
C10 C11 C12 C14 19.0(3) . . . . ?
C27 C11 C12 C14 144.9(2) . . . . ?
O5 O4 C26 C27 -55.57(19) . . . . ?
O5 O4 C26 C19 72.60(19) . . . . ?
C20 C19 C26 O4 -10.6(3) . . . . ?
C17 C19 C26 O4 118.75(19) . . . . ?
C20 C19 C26 C27 115.6(2) . . . . ?
C17 C19 C26 C27 -115.1(2) . . . . ?
O5 C29 C28 C27 13.8(3) . . . . ?
C30 C29 C28 C27 129.5(2) . . . . ?
O5 C29 C30 C35 -105.1(2) . . . . ?
C28 C29 C30 C35 136.1(2) . . . . ?
O5 C29 C30 C31 73.6(2) . . . . ?
C28 C29 C30 C31 -45.2(3) . . . . ?
O3 N1 C15 C16 177.15(18) . . . . ?
O3 N1 C15 C17 -4.3(3) . . . . ?
N1 C15 C17 C18 64.8(3) . . . . ?
C16 C15 C17 C18 -116.7(2) . . . . ?
N1 C15 C17 C19 -68.8(3) . . . . ?
C16 C15 C17 C19 109.7(2) . . . . ?
C20 C19 C17 C15 -140.83(19) . . . . ?
C26 C19 C17 C15 87.9(2) . . . . ?
C20 C19 C17 C18 87.9(2) . . . . ?
C26 C19 C17 C18 -43.3(3) . . . . ?
C26 C19 C20 C21 -116.2(2) . . . . ?
C17 C19 C20 C21 111.5(2) . . . . ?
C26 C19 C20 C25 63.9(3) . . . . ?
C17 C19 C20 C25 -68.3(3) . . . . ?
O3 C12 C14 C13 101.6(2) . . . . ?
C11 C12 C14 C13 -112.9(2) . . . . ?
C10 O1 C9 C8 79.4(3) . . . . ?
C31 C30 C35 C34 0.0(4) . . . . ?
C29 C30 C35 C34 178.7(2) . . . . ?
O3 C12 C13 C14 -108.1(2) . . . . ?
C11 C12 C13 C14 115.1(2) . . . . ?
C25 C20 C21 C22 -0.7(4) . . . . ?
C19 C20 C21 C22 179.5(2) . . . . ?
C1 C6 C7 C8 177.9(3) . . . . ?
C5 C6 C7 C8 -1.8(4) . . . . ?
C1 C6 C5 C4 -1.4(4) . . . . ?
C7 C6 C5 C4 178.3(2) . . . . ?
C21 C20 C25 C24 -0.3(4) . . . . ?
C19 C20 C25 C24 179.6(2) . . . . ?
C6 C5 C4 C3 0.6(4) . . . . ?
C6 C7 C8 C9 -179.0(2) . . . . ?
O1 C9 C8 C7 -119.0(3) . . . . ?
C35 C30 C31 C32 -0.3(4) . . . . ?
C29 C30 C31 C32 -179.0(2) . . . . ?
C5 C6 C1 C2 0.9(4) . . . . ?
C7 C6 C1 C2 -178.8(2) . . . . ?
C6 C1 C2 C3 0.4(4) . . . . ?
C30 C31 C32 C33 0.1(4) . . . . ?
C30 C35 C34 C33 0.5(4) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C5 C4 C3 C2 0.8(4) . . . . ?
C20 C25 C24 C23 1.5(5) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C35 C34 C33 C32 -0.7(5) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C25 C24 C23 C22 -1.8(5) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C29 C28 C27 C26 6.3(3) . . . . ?
C29 C28 C27 C11 -172.63(18) . . . . ?
O4 C26 C27 C28 15.2(3) . . . . ?
C19 C26 C27 C28 -113.8(2) . . . . ?
O4 C26 C27 C11 -165.76(17) . . . . ?
C19 C26 C27 C11 65.2(2) . . . . ?
C10 C11 C27 C28 -4.3(3) . . . . ?
C12 C11 C27 C28 -131.9(2) . . . . ?
C10 C11 C27 C26 176.70(18) . . . . ?
C12 C11 C27 C26 49.1(2) . . . . ?
