#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:57:09 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/75/7157584.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_7157584
loop_
_publ_author_name
'Weber, Carina'
'Vierengel, Nina'
'Walter, Thorsten'
'Behrendt, Torsten'
'Lucas, Tobias'
'Erkel, Gerhard'
'Opatz, Till'
_publ_section_title
;
 Total synthesis and biological evaluation of seven new anti-inflammatory
 oxacyclododecindione-type macrolactones.
;
_journal_issue                   30
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5906
_journal_page_last               5917
_journal_paper_doi               10.1039/d0ob00958j
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C33 H36 O5'
_chemical_formula_sum            'C33 H36 O5'
_chemical_formula_weight         512.62
_chemical_name_systematic
(E)-11,13-bis(benzyloxy)-4,5,5,9-tetramethyl-4,5,6,7-tetrahydro-2H-benzo[d][1]oxacyclododecine-2,10(1H)-dione
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-21 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.1727(9)
_cell_length_b                   29.8856(16)
_cell_length_c                   8.3703(3)
_cell_measurement_reflns_used    16314
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      65.85
_cell_measurement_theta_min      2.41
_cell_volume                     5796.7(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED32'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      ' 521 frames, detector distance = 40 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'X-ray mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            24930
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.052
_diffrn_reflns_theta_min         2.413
_diffrn_source                   'Incoatec microSource Cu'
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1735
_refine_ls_R_factor_gt           0.1103
_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)+(0.1754P)²+12.4961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2688
_refine_ls_wR_factor_ref         0.3518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2975
_reflns_number_total             5222
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00958j2.cif
_cod_data_source_block           12
_cod_depositor_comments
;Adding full bibliography for 7157584--7157586.cif.

 Adding full bibliography for 7157584--7157586.cif.
;
_cod_database_code               7157584
_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   0.684
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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 0.6930(2) 0.40935(17) 0.6910(6) 0.0475(12) Uani 1 1 d . . . . .
C2 C 0.6642(2) 0.41955(18) 0.8461(6) 0.0502(13) Uani 1 1 d . . . . .
H2A H 0.6911 0.4357 0.9173 0.060 Uiso 1 1 calc R U . . .
H2AB H 0.6525 0.3914 0.8995 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6114(2) 0.44822(15) 0.8134(6) 0.0433(11) Uani 1 1 d . . . . .
C4 C 0.6205(2) 0.49015(17) 0.7439(6) 0.0493(13) Uani 1 1 d . . . . .
H4 H 0.6586 0.5004 0.7240 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5735(2) 0.51676(16) 0.7041(7) 0.0497(13) Uani 1 1 d . . . . .
C6 C 0.5174(2) 0.50331(17) 0.7358(7) 0.0512(13) Uani 1 1 d . . . . .
H6 H 0.4856 0.5218 0.7089 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5091(2) 0.46190(16) 0.8082(7) 0.0469(12) Uani 1 1 d . . . . .
C8 C 0.5556(2) 0.43330(16) 0.8454(6) 0.0456(12) Uani 1 1 d . . . . .
C9 C 0.5425(2) 0.38961(16) 0.9256(6) 0.0464(12) Uani 1 1 d . . . . .
C10 C 0.5425(2) 0.34801(16) 0.8333(6) 0.0481(12) Uani 1 1 d . . . . .
C11 C 0.5526(2) 0.34990(17) 0.6724(7) 0.0511(13) Uani 1 1 d . . . . .
H11 H 0.5559 0.3788 0.6260 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5587(3) 0.31093(17) 0.5638(7) 0.0565(14) Uani 1 1 d . . . . .
H12A H 0.5201 0.2977 0.5468 0.068 Uiso 1 1 calc R U . . .
H12B H 0.5828 0.2881 0.6179 0.068 Uiso 1 1 calc R U . . .
C13 C 0.5856(2) 0.32094(18) 0.3990(6) 0.0533(13) Uani 1 1 d . . . . .
H13A H 0.5660 0.3478 0.3561 0.064 Uiso 1 1 calc R U . . .
H13B H 0.5755 0.2957 0.3277 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6514(2) 0.32884(18) 0.3827(7) 0.0537(13) Uani 1 1 d . . . . .
C15 C 0.6725(2) 0.37496(17) 0.4353(6) 0.0492(12) Uani 1 1 d . . . . .
H15 H 0.7151 0.3763 0.4158 0.059 Uiso 1 1 calc R U . . .
O16 O 0.66295(16) 0.37868(12) 0.6077(4) 0.0515(9) Uani 1 1 d . . . . .
O17 O 0.73631(16) 0.42730(13) 0.6392(5) 0.0590(10) Uani 1 1 d . . . . .
O18 O 0.58817(16) 0.55682(11) 0.6331(5) 0.0590(11) Uani 1 1 d . . . . .
C19 C 0.5427(2) 0.58789(17) 0.6008(8) 0.0558(14) Uani 1 1 d . . . . .
H19A H 0.5172 0.5907 0.6951 0.067 Uiso 1 1 calc R U . . .
H19B H 0.5193 0.5774 0.5092 0.067 Uiso 1 1 calc R U . . .
C20 C 0.5699(3) 0.63207(17) 0.5627(7) 0.0560(14) Uani 1 1 d . . . . .
C21 C 0.5962(3) 0.63987(19) 0.4162(8) 0.0661(17) Uani 1 1 d . . . . .
H21 H 0.5974 0.6168 0.3384 0.079 Uiso 1 1 calc R U . . .
C22 C 0.6209(4) 0.6812(2) 0.3827(10) 0.088(2) Uani 1 1 d . . . . .
H22 H 0.6386 0.6865 0.2822 0.106 Uiso 1 1 calc R U . . .
C23 C 0.6193(4) 0.7144(2) 0.4975(11) 0.095(3) Uani 1 1 d . . . . .
H23 H 0.6370 0.7425 0.4764 0.114 Uiso 1 1 calc R U . . .
C24 C 0.5922(4) 0.7074(2) 0.6424(10) 0.082(2) Uani 1 1 d . . . . .
H24 H 0.5897 0.7309 0.7184 0.098 Uiso 1 1 calc R U . . .
C25 C 0.5688(3) 0.66613(19) 0.6762(8) 0.0666(17) Uani 1 1 d . . . . .
H25 H 0.5519 0.6608 0.7778 0.080 Uiso 1 1 calc R U . . .
O26 O 0.45570(14) 0.44428(11) 0.8446(5) 0.0540(10) Uani 1 1 d . . . . .
C27 C 0.4065(2) 0.47291(18) 0.8341(7) 0.0521(13) Uani 1 1 d . . . . .
H27A H 0.3975 0.4793 0.7208 0.062 Uiso 1 1 calc R U . . .
H27B H 0.4144 0.5016 0.8891 0.062 Uiso 1 1 calc R U . . .
C28 C 0.3562(2) 0.44926(19) 0.9125(7) 0.0545(14) Uani 1 1 d . . . . .
C29 C 0.3018(3) 0.4688(2) 0.9045(8) 0.0733(19) Uani 1 1 d . . . . .
H29 H 0.2966 0.4959 0.8469 0.088 Uiso 1 1 calc R U . . .
C30 C 0.2555(3) 0.4490(3) 0.9798(10) 0.094(3) Uani 1 1 d . . . . .
H30 H 0.2184 0.4624 0.9734 0.113 Uiso 1 1 calc R U . . .
C31 C 0.2627(3) 0.4099(3) 1.0642(11) 0.100(3) Uani 1 1 d . . . . .
H31 H 0.2306 0.3960 1.1139 0.120 Uiso 1 1 calc R U . . .
C32 C 0.3163(3) 0.3911(3) 1.0763(10) 0.088(2) Uani 1 1 d . . . . .
H32 H 0.3215 0.3643 1.1359 0.106 Uiso 1 1 calc R U . . .
C33 C 0.3628(3) 0.4109(2) 1.0022(8) 0.0700(18) Uani 1 1 d . . . . .
H33 H 0.4000 0.3979 1.0129 0.084 Uiso 1 1 calc R U . . .
O34 O 0.53527(18) 0.38881(12) 1.0713(4) 0.0580(10) Uani 1 1 d . . . . .
C35 C 0.5320(3) 0.30487(18) 0.9194(8) 0.0646(16) Uani 1 1 d . . . . .
H35A H 0.5177 0.2824 0.8437 0.097 Uiso 1 1 calc R U . . .
H35B H 0.5033 0.3096 1.0037 0.097 Uiso 1 1 calc R U . . .
H35C H 0.5682 0.2943 0.9671 0.097 Uiso 1 1 calc R U . . .
C36 C 0.6658(3) 0.3241(2) 0.2056(7) 0.0597(15) Uani 1 1 d . . . . .
H36A H 0.6396 0.3428 0.1427 0.090 Uiso 1 1 calc R U . . .
H36B H 0.6612 0.2927 0.1734 0.090 Uiso 1 1 calc R U . . .
H36C H 0.7057 0.3335 0.1871 0.090 Uiso 1 1 calc R U . . .
C37 C 0.6862(3) 0.29284(19) 0.4744(8) 0.0644(16) Uani 1 1 d . . . . .
H37A H 0.6715 0.2631 0.4470 0.097 Uiso 1 1 calc R U . . .
H37B H 0.6822 0.2978 0.5896 0.097 Uiso 1 1 calc R U . . .
H37C H 0.7270 0.2949 0.4447 0.097 Uiso 1 1 calc R U . . .
C38 C 0.6451(2) 0.41524(17) 0.3546(7) 0.0550(14) Uani 1 1 d . . . . .
H38A H 0.6530 0.4142 0.2396 0.083 Uiso 1 1 calc R U . . .
H38B H 0.6613 0.4428 0.3998 0.083 Uiso 1 1 calc R U . . .
H38C H 0.6033 0.4147 0.3723 0.083 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 0.0181 0.0091 '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 0.0492 0.0322 '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
O17 C1 O16 122.8(5) . . ?
O17 C1 C2 126.1(5) . . ?
O16 C1 C2 111.0(4) . . ?
C1 C2 C3 108.6(4) . . ?
C1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
C1 C2 H2AB 110.0 . . ?
C3 C2 H2AB 110.0 . . ?
H2A C2 H2AB 108.3 . . ?
C8 C3 C4 120.4(4) . . ?
C8 C3 C2 122.2(4) . . ?
C4 C3 C2 117.4(4) . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O18 C5 C6 124.5(5) . . ?
O18 C5 C4 114.0(5) . . ?
C6 C5 C4 121.5(5) . . ?
C5 C6 C7 118.1(5) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
O26 C7 C6 124.1(5) . . ?
O26 C7 C8 113.9(4) . . ?
C6 C7 C8 122.0(5) . . ?
C3 C8 C7 118.2(4) . . ?
C3 C8 C9 123.5(4) . . ?
C7 C8 C9 118.2(4) . . ?
O34 C9 C10 120.4(5) . . ?
O34 C9 C8 119.2(5) . . ?
C10 C9 C8 120.2(4) . . ?
C11 C10 C9 119.0(5) . . ?
C11 C10 C35 122.5(5) . . ?
C9 C10 C35 118.5(5) . . ?
C10 C11 C12 126.0(5) . . ?
C10 C11 H11 117.0 . . ?
C12 C11 H11 117.0 . . ?
C11 C12 C13 115.7(5) . . ?
C11 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13A 107.2 . . ?
C14 C13 H13A 107.2 . . ?
C12 C13 H13B 107.2 . . ?
C14 C13 H13B 107.2 . . ?
H13A C13 H13B 106.9 . . ?
C36 C14 C15 107.1(5) . . ?
C36 C14 C13 106.6(5) . . ?
C15 C14 C13 115.4(5) . . ?
C36 C14 C37 107.6(5) . . ?
C15 C14 C37 108.4(5) . . ?
C13 C14 C37 111.3(5) . . ?
O16 C15 C38 108.3(4) . . ?
O16 C15 C14 107.6(4) . . ?
C38 C15 C14 116.9(5) . . ?
O16 C15 H15 107.9 . . ?
C38 C15 H15 107.9 . . ?
C14 C15 H15 107.9 . . ?
C1 O16 C15 118.9(4) . . ?
C5 O18 C19 117.6(4) . . ?
O18 C19 C20 107.7(4) . . ?
O18 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
O18 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
C21 C20 C25 119.2(5) . . ?
C21 C20 C19 121.4(5) . . ?
C25 C20 C19 119.5(5) . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 119.2(7) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 120.8(6) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C20 120.5(7) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C7 O26 C27 118.3(4) . . ?
O26 C27 C28 107.9(4) . . ?
O26 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
O26 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C33 C28 C29 118.4(6) . . ?
C33 C28 C27 122.6(5) . . ?
C29 C28 C27 118.7(5) . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.4(7) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.9(7) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.0(7) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 121.1(6) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C10 C35 H35A 109.5 . . ?
C10 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C10 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14 C36 H36A 109.5 . . ?
C14 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C14 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C14 C37 H37A 109.5 . . ?
C14 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C14 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C38 H38A 109.5 . . ?
C15 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C15 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
C1 O17 1.218(6) . ?
C1 O16 1.346(6) . ?
C1 C2 1.491(7) . ?
C2 C3 1.517(7) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C8 1.394(7) . ?
C3 C4 1.397(7) . ?
C4 C5 1.390(7) . ?
C4 H4 0.9500 . ?
C5 O18 1.379(6) . ?
C5 C6 1.385(7) . ?
C6 C7 1.391(7) . ?
C6 H6 0.9500 . ?
C7 O26 1.379(6) . ?
C7 C8 1.410(7) . ?
C8 C9 1.499(7) . ?
C9 O34 1.232(6) . ?
C9 C10 1.464(7) . ?
C10 C11 1.368(7) . ?
C10 C35 1.497(7) . ?
C11 C12 1.484(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.543(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.547(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C36 1.526(8) . ?
C14 C15 1.528(7) . ?
C14 C37 1.549(8) . ?
C15 O16 1.465(6) . ?
C15 C38 1.520(7) . ?
C15 H15 1.0000 . ?
O18 C19 1.429(6) . ?
C19 C20 1.497(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.389(8) . ?
C20 C25 1.393(8) . ?
C21 C22 1.389(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
O26 C27 1.427(6) . ?
C27 C28 1.513(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.380(8) . ?
C28 C29 1.392(8) . ?
C29 C30 1.377(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.367(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(9) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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
O17 C1 C2 C3 102.2(6) . . . . ?
O16 C1 C2 C3 -74.3(5) . . . . ?
C1 C2 C3 C8 115.7(5) . . . . ?
C1 C2 C3 C4 -62.1(6) . . . . ?
C8 C3 C4 C5 -1.1(8) . . . . ?
C2 C3 C4 C5 176.8(5) . . . . ?
C3 C4 C5 O18 -178.5(5) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
O18 C5 C6 C7 180.0(5) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C5 C6 C7 O26 -179.3(5) . . . . ?
C5 C6 C7 C8 -1.7(8) . . . . ?
C4 C3 C8 C7 -1.0(8) . . . . ?
C2 C3 C8 C7 -178.8(5) . . . . ?
C4 C3 C8 C9 -177.4(5) . . . . ?
C2 C3 C8 C9 4.8(8) . . . . ?
O26 C7 C8 C3 -179.8(5) . . . . ?
C6 C7 C8 C3 2.4(8) . . . . ?
O26 C7 C8 C9 -3.2(7) . . . . ?
C6 C7 C8 C9 179.1(5) . . . . ?
C3 C8 C9 O34 94.2(6) . . . . ?
C7 C8 C9 O34 -82.2(7) . . . . ?
C3 C8 C9 C10 -81.4(7) . . . . ?
C7 C8 C9 C10 102.2(6) . . . . ?
O34 C9 C10 C11 -177.9(5) . . . . ?
C8 C9 C10 C11 -2.4(8) . . . . ?
O34 C9 C10 C35 1.6(8) . . . . ?
C8 C9 C10 C35 177.1(5) . . . . ?
C9 C10 C11 C12 174.8(5) . . . . ?
C35 C10 C11 C12 -4.7(9) . . . . ?
C10 C11 C12 C13 -164.3(5) . . . . ?
C11 C12 C13 C14 75.8(7) . . . . ?
C12 C13 C14 C36 163.8(5) . . . . ?
C12 C13 C14 C15 -77.5(6) . . . . ?
C12 C13 C14 C37 46.7(7) . . . . ?
C36 C14 C15 O16 -175.8(4) . . . . ?
C13 C14 C15 O16 65.7(6) . . . . ?
C37 C14 C15 O16 -60.0(6) . . . . ?
C36 C14 C15 C38 62.1(6) . . . . ?
C13 C14 C15 C38 -56.4(7) . . . . ?
C37 C14 C15 C38 177.9(5) . . . . ?
O17 C1 O16 C15 -16.6(7) . . . . ?
C2 C1 O16 C15 160.0(4) . . . . ?
C38 C15 O16 C1 -72.9(6) . . . . ?
C14 C15 O16 C1 159.9(4) . . . . ?
C6 C5 O18 C19 4.8(8) . . . . ?
C4 C5 O18 C19 -174.8(5) . . . . ?
C5 O18 C19 C20 166.3(5) . . . . ?
O18 C19 C20 C21 75.4(7) . . . . ?
O18 C19 C20 C25 -104.6(6) . . . . ?
C25 C20 C21 C22 -0.5(10) . . . . ?
C19 C20 C21 C22 179.6(6) . . . . ?
C20 C21 C22 C23 0.5(12) . . . . ?
C21 C22 C23 C24 -1.8(13) . . . . ?
C22 C23 C24 C25 3.0(13) . . . . ?
C23 C24 C25 C20 -3.0(11) . . . . ?
C21 C20 C25 C24 1.7(10) . . . . ?
C19 C20 C25 C24 -178.3(6) . . . . ?
C6 C7 O26 C27 -11.5(8) . . . . ?
C8 C7 O26 C27 170.8(5) . . . . ?
C7 O26 C27 C28 -168.1(5) . . . . ?
O26 C27 C28 C33 10.9(8) . . . . ?
O26 C27 C28 C29 -174.2(5) . . . . ?
C33 C28 C29 C30 -2.5(11) . . . . ?
C27 C28 C29 C30 -177.6(7) . . . . ?
C28 C29 C30 C31 0.4(13) . . . . ?
C29 C30 C31 C32 1.4(14) . . . . ?
C30 C31 C32 C33 -1.0(14) . . . . ?
C31 C32 C33 C28 -1.2(13) . . . . ?
C29 C28 C33 C32 2.9(11) . . . . ?
C27 C28 C33 C32 177.8(7) . . . . ?
