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#$Date: 2022-12-07 10:26:08 +0200 (Wed, 07 Dec 2022) $
#$Revision: 279763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/63/8106348.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_8106348
loop_
_publ_author_name
'Liang, Yan'
'Fu, Yun-Xing'
'Liang, Jian-Ping'
_publ_section_title
;
 Crystal structure of
 (3aR,4R,5R,7R,8S,9R,9aS,12R)-7-ethyl-5-(1-hydroxy-2-((R)-3-hydroxypyrrolidin-1-yl)ethoxy)-4,7,9,12-tetramethyldecahydro-4,9a-propanocyclopenta[8]annulene-3,8-diol
 -- a pleuromutilin derivative, C26H41NO5
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              923
_journal_page_last               925
_journal_paper_doi               10.1515/ncrs-2018-0107
_journal_volume                  233
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_sum            'C26 H41 N O5'
_chemical_formula_weight         447.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6178(8)
_cell_length_b                   13.3335(11)
_cell_length_c                   19.0758(16)
_cell_measurement_reflns_used    4864
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.37
_cell_volume                     2446.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12437
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.372
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6987
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0389
_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)+(0.0300P)²+0.7475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.760
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3728
_reflns_number_total             4283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0107_suppl.cif
_cod_data_source_block           2_a
_cod_database_code               8106348
_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   0.976
_shelx_estimated_absorpt_t_max   0.984
_publcif_funding_html
;
<span class="funder">
<span class="fundref-name" data-id="">This work was financed by
 National Key Technology Support Program (No. 2015BAD11B02) and
 Agricultural Science and Technology Innovation Program (ASTIP, No.
 CAASASTIP-2014-LIHPS-04)</span>
<span class="fundref-subname" data-id=""></span>
<span class="fundref-grant"></span>.
</span>
;
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'
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 0.1974(3) 0.36665(19) 0.92354(13) 0.0398(6) Uani 1 1 d . . . . .
C2 C 0.1420(3) 0.3988(2) 0.99625(14) 0.0522(8) Uani 1 1 d . . . . .
H2A H 0.0800 0.4558 0.9918 0.063 Uiso 1 1 calc R U . . .
H2B H 0.0916 0.3441 1.0181 0.063 Uiso 1 1 calc R U . . .
C3 C 0.2688(3) 0.4267(3) 1.03976(15) 0.0567(8) Uani 1 1 d . . . . .
H3A H 0.2537 0.4896 1.0641 0.068 Uiso 1 1 calc R U . . .
H3B H 0.2888 0.3749 1.0740 0.068 Uiso 1 1 calc R U . . .
C4 C 0.3861(3) 0.4363(2) 0.98822(15) 0.0508(7) Uani 1 1 d . . . . .
C5 C 0.3245(3) 0.4372(2) 0.91382(13) 0.0356(6) Uani 1 1 d . . . . .
H5 H 0.2871 0.5047 0.9062 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4252(3) 0.4161(2) 0.85228(13) 0.0399(6) Uani 1 1 d . . . . .
C7 C 0.4755(3) 0.3064(2) 0.85957(16) 0.0572(8) Uani 1 1 d . . . . .
H7 H 0.5268 0.3032 0.9039 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3540(4) 0.2338(2) 0.86710(19) 0.0669(10) Uani 1 1 d . . . . .
H8A H 0.3902 0.1666 0.8740 0.080 Uiso 1 1 calc R U . . .
H8B H 0.3007 0.2338 0.8239 0.080 Uiso 1 1 calc R U . . .
C9 C 0.2569(4) 0.2596(2) 0.92816(17) 0.0611(9) Uani 1 1 d . . . . .
H9A H 0.3076 0.2526 0.9718 0.073 Uiso 1 1 calc R U . . .
H9B H 0.1806 0.2120 0.9289 0.073 Uiso 1 1 calc R U . . .
C10 C 0.0823(3) 0.3743(2) 0.86717(14) 0.0402(6) Uani 1 1 d . . . . .
H10 H 0.1190 0.3436 0.8243 0.048 Uiso 1 1 calc R U . . .
C11 C 0.0435(3) 0.4843(2) 0.84899(14) 0.0403(6) Uani 1 1 d . . . . .
H11 H 0.0825 0.5267 0.8861 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1012(3) 0.5245(2) 0.77815(15) 0.0465(7) Uani 1 1 d . . . . .
C13 C 0.2615(3) 0.5287(2) 0.77546(15) 0.0437(7) Uani 1 1 d . . . . .
H13A H 0.2867 0.5608 0.7316 0.052 Uiso 1 1 calc R U . . .
H13B H 0.2915 0.5731 0.8128 0.052 Uiso 1 1 calc R U . . .
C14 C 0.3486(3) 0.4327(2) 0.78127(13) 0.0373(6) Uani 1 1 d . . . . .
H14 H 0.2900 0.3743 0.7710 0.045 Uiso 1 1 calc R U . . .
C15 C -0.0470(4) 0.3135(3) 0.88878(19) 0.0662(9) Uani 1 1 d . . . . .
H15A H -0.0196 0.2467 0.9014 0.099 Uiso 1 1 calc R U . . .
H15B H -0.1111 0.3107 0.8502 0.099 Uiso 1 1 calc R U . . .
H15C H -0.0910 0.3453 0.9281 0.099 Uiso 1 1 calc R U . . .
C16 C 0.0486(3) 0.4603(3) 0.71855(15) 0.0671(10) Uani 1 1 d . . . . .
H16 H 0.0905 0.3979 0.7136 0.081 Uiso 1 1 calc R U . . .
C17 C -0.0474(5) 0.4817(5) 0.6736(2) 0.129(2) Uani 1 1 d . . . . .
H17A H -0.0931 0.5431 0.6759 0.155 Uiso 1 1 calc R U . . .
H17B H -0.0709 0.4356 0.6389 0.155 Uiso 1 1 calc R U . . .
C18 C 0.5481(3) 0.4905(3) 0.85622(17) 0.0608(9) Uani 1 1 d . . . . .
H18A H 0.6104 0.4785 0.8178 0.091 Uiso 1 1 calc R U . . .
H18B H 0.5969 0.4812 0.8997 0.091 Uiso 1 1 calc R U . . .
H18C H 0.5135 0.5579 0.8537 0.091 Uiso 1 1 calc R U . . .
C19 C 0.5763(4) 0.2693(3) 0.8027(2) 0.0869(14) Uani 1 1 d . . . . .
H19A H 0.6213 0.2091 0.8185 0.130 Uiso 1 1 calc R U . . .
H19B H 0.6450 0.3199 0.7938 0.130 Uiso 1 1 calc R U . . .
H19C H 0.5255 0.2557 0.7604 0.130 Uiso 1 1 calc R U . . .
O1 O -0.1043(2) 0.4990(2) 0.84987(12) 0.0638(6) Uani 1 1 d . . . . .
H1 H -0.1350 0.4934 0.8100 0.096 Uiso 1 1 calc R U . . .
C21 C 0.4415(3) 0.3962(2) 0.66600(14) 0.0422(6) Uani 1 1 d . . . . .
C22 C 0.5640(3) 0.4203(2) 0.62004(14) 0.0497(7) Uani 1 1 d . . . . .
H22A H 0.5583 0.4901 0.6058 0.060 Uiso 1 1 calc R U . . .
H22B H 0.6486 0.4121 0.6470 0.060 Uiso 1 1 calc R U . . .
C24 C 0.6124(4) 0.2545(2) 0.57249(17) 0.0609(9) Uani 1 1 d . . . . .
H24A H 0.5310 0.2142 0.5830 0.073 Uiso 1 1 calc R U . . .
H24B H 0.6752 0.2518 0.6122 0.073 Uiso 1 1 calc R U . . .
C25 C 0.6844(4) 0.2158(2) 0.50649(17) 0.0577(8) Uani 1 1 d . . . . .
H25 H 0.6293 0.1625 0.4846 0.069 Uiso 1 1 calc R U . . .
C26 C 0.6915(4) 0.3072(2) 0.45888(17) 0.0640(9) Uani 1 1 d . . . . .
H26A H 0.7794 0.3096 0.4341 0.077 Uiso 1 1 calc R U . . .
H26B H 0.6163 0.3065 0.4250 0.077 Uiso 1 1 calc R U . . .
C27 C 0.6775(3) 0.3943(2) 0.50793(15) 0.0504(7) Uani 1 1 d . . . . .
H27A H 0.7648 0.4088 0.5313 0.061 Uiso 1 1 calc R U . . .
H27B H 0.6459 0.4539 0.4835 0.061 Uiso 1 1 calc R U . . .
N1 N 0.5721(2) 0.35805(17) 0.55788(11) 0.0409(5) Uani 1 1 d . . . . .
C50 C 0.0541(4) 0.6337(3) 0.7714(2) 0.0854(13) Uani 1 1 d . . . . .
H50A H -0.0457 0.6366 0.7717 0.128 Uiso 1 1 calc R U . . .
H50B H 0.0884 0.6612 0.7282 0.128 Uiso 1 1 calc R U . . .
H50C H 0.0899 0.6719 0.8101 0.128 Uiso 1 1 calc R U . . .
O2 O 0.5069(2) 0.4398(2) 1.00501(12) 0.0818(8) Uani 1 1 d . . . . .
O3 O 0.45818(19) 0.44112(16) 0.72783(9) 0.0473(5) Uani 1 1 d . . . . .
O4 O 0.3434(2) 0.34720(19) 0.64994(11) 0.0665(7) Uani 1 1 d . . . . .
O5 O 0.8156(3) 0.1788(2) 0.52774(13) 0.0787(8) Uani 1 1 d . . . . .
H5A H 0.8637 0.1679 0.4931 0.118 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
C9 C1 C2 109.5(2) . .
C9 C1 C10 111.5(2) . .
C2 C1 C10 111.0(2) . .
C9 C1 C5 106.0(2) . .
C2 C1 C5 102.1(2) . .
C10 C1 C5 116.1(2) . .
C3 C2 C1 106.3(2) . .
C3 C2 H2A 110.5 . .
C1 C2 H2A 110.5 . .
C3 C2 H2B 110.5 . .
C1 C2 H2B 110.5 . .
H2A C2 H2B 108.7 . .
C4 C3 C2 105.4(2) . .
C4 C3 H3A 110.7 . .
C2 C3 H3A 110.7 . .
C4 C3 H3B 110.7 . .
C2 C3 H3B 110.7 . .
H3A C3 H3B 108.8 . .
O2 C4 C3 123.6(3) . .
O2 C4 C5 128.0(3) . .
C3 C4 C5 108.4(2) . .
C4 C5 C6 117.2(2) . .
C4 C5 C1 100.8(2) . .
C6 C5 C1 118.2(2) . .
C4 C5 H5 106.6 . .
C6 C5 H5 106.6 . .
C1 C5 H5 106.6 . .
C18 C6 C7 111.3(2) . .
C18 C6 C5 109.0(2) . .
C7 C6 C5 107.4(2) . .
C18 C6 C14 108.3(2) . .
C7 C6 C14 111.1(2) . .
C5 C6 C14 109.76(19) . .
C8 C7 C19 110.2(3) . .
C8 C7 C6 111.7(2) . .
C19 C7 C6 116.0(3) . .
C8 C7 H7 106.1 . .
C19 C7 H7 106.1 . .
C6 C7 H7 106.1 . .
C7 C8 C9 113.3(3) . .
C7 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
C7 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C8 C9 C1 113.0(2) . .
C8 C9 H9A 109.0 . .
C1 C9 H9A 109.0 . .
C8 C9 H9B 109.0 . .
C1 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C15 C10 C1 110.9(2) . .
C15 C10 C11 111.3(2) . .
C1 C10 C11 112.9(2) . .
C15 C10 H10 107.1 . .
C1 C10 H10 107.1 . .
C11 C10 H10 107.1 . .
O1 C11 C10 111.4(2) . .
O1 C11 C12 108.4(2) . .
C10 C11 C12 115.7(2) . .
O1 C11 H11 107.0 . .
C10 C11 H11 107.0 . .
C12 C11 H11 107.0 . .
C16 C12 C50 112.2(3) . .
C16 C12 C13 109.2(3) . .
C50 C12 C13 105.0(3) . .
C16 C12 C11 109.8(2) . .
C50 C12 C11 107.2(3) . .
C13 C12 C11 113.4(2) . .
C14 C13 C12 120.9(2) . .
C14 C13 H13A 107.1 . .
C12 C13 H13A 107.1 . .
C14 C13 H13B 107.1 . .
C12 C13 H13B 107.1 . .
H13A C13 H13B 106.8 . .
O3 C14 C13 106.1(2) . .
O3 C14 C6 105.94(19) . .
C13 C14 C6 116.0(2) . .
O3 C14 H14 109.5 . .
C13 C14 H14 109.5 . .
C6 C14 H14 109.5 . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C12 127.9(5) . .
C17 C16 H16 116.1 . .
C12 C16 H16 116.1 . .
C16 C17 H17A 120.0 . .
C16 C17 H17B 120.0 . .
H17A C17 H17B 120.0 . .
C6 C18 H18A 109.5 . .
C6 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C6 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C7 C19 H19A 109.5 . .
C7 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C7 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C11 O1 H1 109.5 . .
O4 C21 O3 124.8(3) . .
O4 C21 C22 126.1(2) . .
O3 C21 C22 109.0(2) . .
N1 C22 C21 113.4(2) . .
N1 C22 H22A 108.9 . .
C21 C22 H22A 108.9 . .
N1 C22 H22B 108.9 . .
C21 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
N1 C24 C25 106.4(2) . .
N1 C24 H24A 110.5 . .
C25 C24 H24A 110.5 . .
N1 C24 H24B 110.5 . .
C25 C24 H24B 110.5 . .
H24A C24 H24B 108.6 . .
O5 C25 C26 114.3(3) . .
O5 C25 C24 106.7(3) . .
C26 C25 C24 104.0(2) . .
O5 C25 H25 110.5 . .
C26 C25 H25 110.5 . .
C24 C25 H25 110.5 . .
C27 C26 C25 104.1(2) . .
C27 C26 H26A 110.9 . .
C25 C26 H26A 110.9 . .
C27 C26 H26B 110.9 . .
C25 C26 H26B 110.9 . .
H26A C26 H26B 108.9 . .
N1 C27 C26 102.2(2) . .
N1 C27 H27A 111.3 . .
C26 C27 H27A 111.3 . .
N1 C27 H27B 111.3 . .
C26 C27 H27B 111.3 . .
H27A C27 H27B 109.2 . .
C22 N1 C24 113.6(2) . .
C22 N1 C27 112.3(2) . .
C24 N1 C27 104.6(2) . .
C12 C50 H50A 109.5 . .
C12 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C12 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C21 O3 C14 119.5(2) . .
C25 O5 H5A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.541(4) .
C1 C2 1.546(4) .
C1 C10 1.547(4) .
C1 C5 1.554(4) .
C2 C3 1.521(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.502(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 O2 1.206(3) .
C4 C5 1.538(4) .
C5 C6 1.548(4) .
C5 H5 0.9800 .
C6 C18 1.545(4) .
C6 C7 1.547(4) .
C6 C14 1.558(4) .
C7 C8 1.525(5) .
C7 C19 1.536(4) .
C7 H7 0.9800 .
C8 C9 1.532(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.540(4) .
C10 C11 1.553(4) .
C10 H10 0.9800 .
C11 O1 1.435(3) .
C11 C12 1.556(4) .
C11 H11 0.9800 .
C12 C16 1.510(5) .
C12 C50 1.530(5) .
C12 C13 1.544(4) .
C13 C14 1.534(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O3 1.471(3) .
C14 H14 0.9800 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.292(5) .
C16 H16 0.9300 .
C17 H17A 0.9300 .
C17 H17B 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
O1 H1 0.8200 .
C21 O4 1.188(3) .
C21 O3 1.333(3) .
C21 C22 1.503(4) .
C22 N1 1.450(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C24 N1 1.461(4) .
C24 C25 1.527(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 O5 1.415(4) .
C25 C26 1.521(4) .
C25 H25 0.9800 .
C26 C27 1.498(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 N1 1.473(3) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
O5 H5A 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
C9 C1 C2 C3 77.5(3) . . . .
C10 C1 C2 C3 -159.0(2) . . . .
C5 C1 C2 C3 -34.6(3) . . . .
C1 C2 C3 C4 14.2(3) . . . .
C2 C3 C4 O2 -166.1(3) . . . .
C2 C3 C4 C5 12.2(3) . . . .
O2 C4 C5 C6 15.2(5) . . . .
C3 C4 C5 C6 -163.0(3) . . . .
O2 C4 C5 C1 145.0(4) . . . .
C3 C4 C5 C1 -33.2(3) . . . .
C9 C1 C5 C4 -74.3(2) . . . .
C2 C1 C5 C4 40.3(3) . . . .
C10 C1 C5 C4 161.3(2) . . . .
C9 C1 C5 C6 54.8(3) . . . .
C2 C1 C5 C6 169.4(2) . . . .
C10 C1 C5 C6 -69.6(3) . . . .
C4 C5 C6 C18 -54.9(3) . . . .
C1 C5 C6 C18 -176.0(2) . . . .
C4 C5 C6 C7 65.8(3) . . . .
C1 C5 C6 C7 -55.3(3) . . . .
C4 C5 C6 C14 -173.3(2) . . . .
C1 C5 C6 C14 65.6(3) . . . .
C18 C6 C7 C8 171.2(3) . . . .
C5 C6 C7 C8 52.0(3) . . . .
C14 C6 C7 C8 -68.1(3) . . . .
C18 C6 C7 C19 -61.4(3) . . . .
C5 C6 C7 C19 179.4(3) . . . .
C14 C6 C7 C19 59.3(3) . . . .
C19 C7 C8 C9 173.8(3) . . . .
C6 C7 C8 C9 -55.7(3) . . . .
C7 C8 C9 C1 56.7(4) . . . .
C2 C1 C9 C8 -161.7(3) . . . .
C10 C1 C9 C8 75.0(3) . . . .
C5 C1 C9 C8 -52.2(3) . . . .
C9 C1 C10 C15 67.4(3) . . . .
C2 C1 C10 C15 -54.9(3) . . . .
C5 C1 C10 C15 -171.0(2) . . . .
C9 C1 C10 C11 -166.9(2) . . . .
C2 C1 C10 C11 70.7(3) . . . .
C5 C1 C10 C11 -45.3(3) . . . .
C15 C10 C11 O1 -6.0(3) . . . .
C1 C10 C11 O1 -131.5(2) . . . .
C15 C10 C11 C12 -130.4(3) . . . .
C1 C10 C11 C12 104.1(3) . . . .
O1 C11 C12 C16 -66.8(3) . . . .
C10 C11 C12 C16 59.2(3) . . . .
O1 C11 C12 C50 55.3(3) . . . .
C10 C11 C12 C50 -178.7(3) . . . .
O1 C11 C12 C13 170.7(2) . . . .
C10 C11 C12 C13 -63.3(3) . . . .
C16 C12 C13 C14 -60.0(3) . . . .
C50 C12 C13 C14 179.5(3) . . . .
C11 C12 C13 C14 62.8(4) . . . .
C12 C13 C14 O3 136.6(3) . . . .
C12 C13 C14 C6 -106.0(3) . . . .
C18 C6 C14 O3 44.6(3) . . . .
C7 C6 C14 O3 -77.9(3) . . . .
C5 C6 C14 O3 163.5(2) . . . .
C18 C6 C14 C13 -72.8(3) . . . .
C7 C6 C14 C13 164.7(2) . . . .
C5 C6 C14 C13 46.0(3) . . . .
C50 C12 C16 C17 -14.3(5) . . . .
C13 C12 C16 C17 -130.3(4) . . . .
C11 C12 C16 C17 104.8(4) . . . .
O4 C21 C22 N1 -14.7(5) . . . .
O3 C21 C22 N1 167.0(2) . . . .
N1 C24 C25 O5 126.0(3) . . . .
N1 C24 C25 C26 4.9(4) . . . .
O5 C25 C26 C27 -94.7(3) . . . .
C24 C25 C26 C27 21.2(4) . . . .
C25 C26 C27 N1 -39.5(3) . . . .
C21 C22 N1 C24 -71.6(3) . . . .
C21 C22 N1 C27 170.0(2) . . . .
C25 C24 N1 C22 -152.5(3) . . . .
C25 C24 N1 C27 -29.8(3) . . . .
C26 C27 N1 C22 166.6(3) . . . .
C26 C27 N1 C24 43.1(3) . . . .
O4 C21 O3 C14 -1.0(4) . . . .
C22 C21 O3 C14 177.3(2) . . . .
C13 C14 O3 C21 -97.5(3) . . . .
C6 C14 O3 C21 138.6(2) . . . .
