#------------------------------------------------------------------------------
#$Date: 2016-03-21 05:29:08 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178480 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/01/4030152.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_4030152
loop_
_publ_author_name
'Hanessian, Stephen'
'Chénard, Etienne'
'Guesné, Sébastien'
'Cusson, Jean-Philippe'
_publ_section_title
;
 Conception and Evolution of Stereocontrolled Strategies toward
 Functionalized 8-Aryloctanoic Acids Related to the Total Synthesis of
 Aliskiren.
;
_journal_issue                   20
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9531
_journal_page_last               9545
_journal_paper_doi               10.1021/jo5015195
_journal_volume                  79
_journal_year                    2014
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C35 H40 O7'
_chemical_formula_weight         572.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6491(2)
_cell_length_b                   7.40420(10)
_cell_length_c                   16.8171(3)
_cell_measurement_reflns_used    18196
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      135.00
_cell_measurement_theta_min      5.40
_cell_volume                     1545.80(4)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Micro source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24377
_diffrn_reflns_theta_full        67.77
_diffrn_reflns_theta_max         67.77
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.7800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), XXXX Friedel Pairs'
_refine_ls_abs_structure_Flack   0.06(10)
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+0.2032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                5014
_reflns_number_total             5122
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo5015195_si_003.cif
_cod_data_source_block           han444
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (45
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (62
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (80
times).

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4030152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.58328(6) 0.66244(13) 0.73718(5) 0.0251(2) Uani 1 1 d .
O2 O 0.61129(8) 0.50775(15) 0.62718(5) 0.0346(2) Uani 1 1 d .
O3 O 0.25469(6) 0.81213(14) 0.70604(5) 0.0266(2) Uani 1 1 d .
O4 O 0.31289(8) 0.93969(18) 0.82803(6) 0.0430(3) Uani 1 1 d .
O5 O 0.25149(6) 0.44164(14) 0.70179(5) 0.0270(2) Uani 1 1 d .
O6 O 0.13440(7) 0.52322(15) 0.78168(5) 0.0312(2) Uani 1 1 d .
O7 O 1.00070(7) 0.81672(14) 0.98725(5) 0.0304(2) Uani 1 1 d .
C1 C 0.56958(9) 0.6303(2) 0.65701(7) 0.0254(3) Uani 1 1 d .
C2 C 0.48689(9) 0.7603(2) 0.61176(7) 0.0261(3) Uani 1 1 d .
H2 H 0.4872 0.7450 0.5527 0.031 Uiso 1 1 calc R
C3 C 0.37596(9) 0.6944(2) 0.62581(7) 0.0273(3) Uani 1 1 d .
H3A H 0.3193 0.7630 0.5893 0.033 Uiso 1 1 calc R
H3B H 0.3677 0.5657 0.6098 0.033 Uiso 1 1 calc R
C4 C 0.35581(9) 0.71234(19) 0.71277(7) 0.0252(3) Uani 1 1 d .
H4 H 0.4158 0.7822 0.7465 0.030 Uiso 1 1 calc R
C5 C 0.33982(9) 0.5340(2) 0.75455(7) 0.0252(3) Uani 1 1 d .
H5 H 0.3180 0.5605 0.8074 0.030 Uiso 1 1 calc R
C6 C 0.43424(10) 0.4027(2) 0.76920(7) 0.0261(3) Uani 1 1 d .
H6A H 0.4592 0.3838 0.7175 0.031 Uiso 1 1 calc R
H6B H 0.4087 0.2849 0.7860 0.031 Uiso 1 1 calc R
C7 C 0.53139(9) 0.4659(2) 0.83443(7) 0.0246(3) Uani 1 1 d .
H7 H 0.5085 0.5783 0.8594 0.029 Uiso 1 1 calc R
C8 C 0.62584(9) 0.5171(2) 0.79399(7) 0.0238(3) Uani 1 1 d .
H8 H 0.6454 0.4112 0.7629 0.029 Uiso 1 1 calc R
C9 C 0.51227(10) 0.9592(2) 0.63238(7) 0.0290(3) Uani 1 1 d .
H9 H 0.5163 0.9760 0.6919 0.035 Uiso 1 1 calc R
C10 C 0.62137(11) 1.0098(2) 0.61243(9) 0.0399(4) Uani 1 1 d .
H10A H 0.6774 0.9321 0.6431 0.060 Uiso 1 1 calc R
H10B H 0.6376 1.1363 0.6271 0.060 Uiso 1 1 calc R
H10C H 0.6191 0.9935 0.5543 0.060 Uiso 1 1 calc R
C11 C 0.42368(11) 1.0827(2) 0.58726(8) 0.0344(3) Uani 1 1 d .
H11A H 0.4474 1.2088 0.5939 0.052 Uiso 1 1 calc R
H11B H 0.3580 1.0669 0.6094 0.052 Uiso 1 1 calc R
H11C H 0.4089 1.0516 0.5296 0.052 Uiso 1 1 calc R
C12 C 0.56481(10) 0.3281(2) 0.90340(7) 0.0284(3) Uani 1 1 d .
H12 H 0.6257 0.3830 0.9427 0.034 Uiso 1 1 calc R
C13 C 0.47350(11) 0.2936(2) 0.94941(8) 0.0341(3) Uani 1 1 d .
H13A H 0.4165 0.2236 0.9152 0.051 Uiso 1 1 calc R
H13B H 0.4441 0.4093 0.9634 0.051 Uiso 1 1 calc R
H13C H 0.5014 0.2259 0.9991 0.051 Uiso 1 1 calc R
C14 C 0.60561(12) 0.1499(2) 0.87506(9) 0.0381(4) Uani 1 1 d .
H14A H 0.6302 0.0717 0.9220 0.057 Uiso 1 1 calc R
H14B H 0.6657 0.1736 0.8474 0.057 Uiso 1 1 calc R
H14C H 0.5472 0.0900 0.8376 0.057 Uiso 1 1 calc R
C15 C 0.24091(10) 0.9101(2) 0.77120(7) 0.0284(3) Uani 1 1 d .
C16 C 0.12783(10) 0.9707(2) 0.76480(8) 0.0286(3) Uani 1 1 d .
C17 C 0.04608(10) 0.9130(2) 0.70217(8) 0.0316(3) Uani 1 1 d .
H17 H 0.0628 0.8414 0.6594 0.038 Uiso 1 1 calc R
C18 C -0.05968(11) 0.9605(2) 0.70263(9) 0.0372(3) Uani 1 1 d .
H18 H -0.1156 0.9212 0.6601 0.045 Uiso 1 1 calc R
C19 C -0.08413(12) 1.0651(2) 0.76495(9) 0.0409(4) Uani 1 1 d .
H19 H -0.1569 1.0955 0.7655 0.049 Uiso 1 1 calc R
C20 C -0.00303(12) 1.1256(2) 0.82629(9) 0.0408(4) Uani 1 1 d .
H20 H -0.0201 1.1991 0.8684 0.049 Uiso 1 1 calc R
C21 C 0.10296(12) 1.0793(2) 0.82631(8) 0.0338(3) Uani 1 1 d .
H21 H 0.1587 1.1215 0.8683 0.041 Uiso 1 1 calc R
C22 C 0.15175(10) 0.4600(2) 0.71928(7) 0.0256(3) Uani 1 1 d .
C23 C 0.06691(10) 0.3944(2) 0.65160(7) 0.0272(3) Uani 1 1 d .
C24 C 0.09076(10) 0.2940(2) 0.58747(8) 0.0307(3) Uani 1 1 d .
H24 H 0.1635 0.2663 0.5853 0.037 Uiso 1 1 calc R
C25 C 0.00846(12) 0.2344(2) 0.52681(9) 0.0394(4) Uani 1 1 d .
H25 H 0.0246 0.1652 0.4831 0.047 Uiso 1 1 calc R
C26 C -0.09727(11) 0.2754(3) 0.52968(9) 0.0431(4) Uani 1 1 d .
H26 H -0.1535 0.2333 0.4880 0.052 Uiso 1 1 calc R
C27 C -0.12211(11) 0.3771(3) 0.59252(9) 0.0410(4) Uani 1 1 d .
H27 H -0.1949 0.4059 0.5938 0.049 Uiso 1 1 calc R
C28 C -0.03960(10) 0.4367(2) 0.65382(8) 0.0332(3) Uani 1 1 d .
H28 H -0.0560 0.5065 0.6973 0.040 Uiso 1 1 calc R
C29 C 0.72601(9) 0.58910(19) 0.84818(7) 0.0237(3) Uani 1 1 d .
C30 C 0.72161(10) 0.7019(2) 0.91340(7) 0.0270(3) Uani 1 1 d .
H30 H 0.6539 0.7309 0.9266 0.032 Uiso 1 1 calc R
C31 C 0.81489(10) 0.7724(2) 0.95926(7) 0.0280(3) Uani 1 1 d .
H31 H 0.8109 0.8477 1.0043 0.034 Uiso 1 1 calc R
C32 C 0.91474(9) 0.7337(2) 0.93974(7) 0.0255(3) Uani 1 1 d .
C33 C 0.92083(9) 0.6196(2) 0.87548(7) 0.0274(3) Uani 1 1 d .
H33 H 0.9885 0.5909 0.8621 0.033 Uiso 1 1 calc R
C34 C 0.82620(10) 0.5479(2) 0.83089(7) 0.0265(3) Uani 1 1 d .
H34 H 0.8303 0.4683 0.7873 0.032 Uiso 1 1 calc R
C35 C 1.10592(10) 0.7624(2) 0.97820(8) 0.0331(3) Uani 1 1 d .
H35A H 1.1169 0.6349 0.9932 0.050 Uiso 1 1 calc R
H35B H 1.1598 0.8362 1.0135 0.050 Uiso 1 1 calc R
H35C H 1.1133 0.7789 0.9217 0.050 Uiso 1 1 calc R
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_publ_flag
C1 O1 C8 118.80(11) y
C15 O3 C4 117.05(9) y
C22 O5 C5 117.23(9) y
C32 O7 C35 117.73(10) y
O2 C1 O1 124.50(12) y
O2 C1 C2 125.74(11) y
O1 C1 C2 109.55(11) y
C1 C2 C9 113.73(10) y
C1 C2 C3 106.39(11) y
C9 C2 C3 115.19(11) y
C1 C2 H2 107 ?
C9 C2 H2 107 ?
C3 C2 H2 107 ?
C4 C3 C2 116.04(10) y
C4 C3 H3A 108.3 ?
C2 C3 H3A 108.3 ?
C4 C3 H3B 108.3 ?
C2 C3 H3B 108.3 ?
H3A C3 H3B 107.4 ?
O3 C4 C5 106.33(9) y
O3 C4 C3 105.79(9) y
C5 C4 C3 115.06(12) y
O3 C4 H4 109.8 ?
C5 C4 H4 109.8 ?
C3 C4 H4 109.8 ?
O5 C5 C6 106.55(11) y
O5 C5 C4 106.23(9) y
C6 C5 C4 117.21(10) y
O5 C5 H5 108.9 ?
C6 C5 H5 108.9 ?
C4 C5 H5 108.9 ?
C5 C6 C7 114.31(11) y
C5 C6 H6A 108.7 ?
C7 C6 H6A 108.7 ?
C5 C6 H6B 108.7 ?
C7 C6 H6B 108.7 ?
H6A C6 H6B 107.6 ?
C8 C7 C12 111.92(10) y
C8 C7 C6 109.86(9) y
C12 C7 C6 113.43(11) y
C8 C7 H7 107.1 ?
C12 C7 H7 107.1 ?
C6 C7 H7 107.1 ?
O1 C8 C29 107.12(11) y
O1 C8 C7 104.48(9) y
C29 C8 C7 117.09(10) y
O1 C8 H8 109.3 ?
C29 C8 H8 109.3 ?
C7 C8 H8 109.3 ?
C10 C9 C11 110.54(12) y
C10 C9 C2 110.16(12) y
C11 C9 C2 111.13(11) y
C10 C9 H9 108.3 ?
C11 C9 H9 108.3 ?
C2 C9 H9 108.3 ?
C9 C10 H10A 109.5 ?
C9 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
C9 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
C9 C11 H11A 109.5 ?
C9 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C9 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
C14 C12 C13 110.30(13) y
C14 C12 C7 113.42(11) y
C13 C12 C7 111.49(11) y
C14 C12 H12 107.1 ?
C13 C12 H12 107.1 ?
C7 C12 H12 107.1 ?
C12 C13 H13A 109.5 ?
C12 C13 H13B 109.5 ?
H13A C13 H13B 109.5 ?
C12 C13 H13C 109.5 ?
H13A C13 H13C 109.5 ?
H13B C13 H13C 109.5 ?
C12 C14 H14A 109.5 ?
C12 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C12 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
O4 C15 O3 122.95(12) y
O4 C15 C16 124.97(12) y
O3 C15 C16 112.06(10) y
C21 C16 C17 119.83(12) y
C21 C16 C15 118.21(12) y
C17 C16 C15 121.84(12) y
C18 C17 C16 119.69(13) y
C18 C17 H17 120.2 ?
C16 C17 H17 120.2 ?
C17 C18 C19 120.16(14) y
C17 C18 H18 119.9 ?
C19 C18 H18 119.9 ?
C20 C19 C18 120.30(13) y
C20 C19 H19 119.9 ?
C18 C19 H19 119.9 ?
C19 C20 C21 119.99(14) y
C19 C20 H20 120 ?
C21 C20 H20 120 ?
C20 C21 C16 119.99(14) y
C20 C21 H21 120 ?
C16 C21 H21 120 ?
O6 C22 O5 124.00(11) y
O6 C22 C23 124.53(11) y
O5 C22 C23 111.46(10) y
C24 C23 C28 119.81(12) y
C24 C23 C22 122.41(11) y
C28 C23 C22 117.78(12) y
C25 C24 C23 119.89(12) y
C25 C24 H24 120.1 ?
C23 C24 H24 120.1 ?
C26 C25 C24 120.08(14) y
C26 C25 H25 120 ?
C24 C25 H25 120 ?
C25 C26 C27 120.67(13) y
C25 C26 H26 119.7 ?
C27 C26 H26 119.7 ?
C26 C27 C28 119.44(13) y
C26 C27 H27 120.3 ?
C28 C27 H27 120.3 ?
C23 C28 C27 120.10(14) y
C23 C28 H28 120 ?
C27 C28 H28 120 ?
C34 C29 C30 118.32(11) y
C34 C29 C8 119.39(11) y
C30 C29 C8 122.24(11) y
C31 C30 C29 120.59(11) y
C31 C30 H30 119.7 ?
C29 C30 H30 119.7 ?
C30 C31 C32 120.39(12) y
C30 C31 H31 119.8 ?
C32 C31 H31 119.8 ?
O7 C32 C33 125.01(11) y
O7 C32 C31 115.17(11) y
C33 C32 C31 119.82(11) y
C32 C33 C34 118.87(11) y
C32 C33 H33 120.6 ?
C34 C33 H33 120.6 ?
C29 C34 C33 121.98(12) y
C29 C34 H34 119 ?
C33 C34 H34 119 ?
O7 C35 H35A 109.5 ?
O7 C35 H35B 109.5 ?
H35A C35 H35B 109.5 ?
O7 C35 H35C 109.5 ?
H35A C35 H35C 109.5 ?
H35B C35 H35C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.3472(14) y
O1 C8 1.4707(16) y
O2 C1 1.2063(17) y
O3 C15 1.3529(16) y
O3 C4 1.4627(15) y
O4 C15 1.2069(16) y
O5 C22 1.3562(14) y
O5 C5 1.4570(14) y
O6 C22 1.2070(16) y
O7 C32 1.3656(15) y
O7 C35 1.4261(16) y
C1 C2 1.5146(18) y
C2 C9 1.533(2) y
C2 C3 1.5460(17) y
C2 H2 1 ?
C3 C4 1.5375(16) y
C3 H3a 0.99 ?
C3 H3b 0.99 ?
C4 C5 1.527(2) y
C4 H4 1 ?
C5 C6 1.5229(18) y
C5 H5 1 ?
C6 C7 1.5540(16) y
C6 H6a 0.99 ?
C6 H6b 0.99 ?
C7 C8 1.5315(16) y
C7 C12 1.5418(18) y
C7 H7 1 ?
C8 C29 1.5090(16) y
C8 H8 1 ?
C9 C10 1.5281(19) y
C9 C11 1.5301(19) y
C9 H9 1 ?
C10 H10a 0.98 ?
C10 H10b 0.98 ?
C10 H10c 0.98 ?
C11 H11a 0.98 ?
C11 H11b 0.98 ?
C11 H11c 0.98 ?
C12 C14 1.526(2) y
C12 C13 1.5300(18) y
C12 H12 1 ?
C13 H13a 0.98 ?
C13 H13b 0.98 ?
C13 H13c 0.98 ?
C14 H14a 0.98 ?
C14 H14b 0.98 ?
C14 H14c 0.98 ?
C15 C16 1.4831(18) y
C16 C21 1.3929(19) y
C16 C17 1.3941(19) y
C17 C18 1.3847(19) y
C17 H17 0.95 ?
C18 C19 1.385(2) y
C18 H18 0.95 ?
C19 C20 1.382(2) y
C19 H19 0.95 ?
C20 C21 1.384(2) y
C20 H20 0.95 ?
C21 H21 0.95 ?
C22 C23 1.4881(17) y
C23 C24 1.390(2) y
C23 C28 1.3907(17) y
C24 C25 1.3826(19) y
C24 H24 0.95 ?
C25 C26 1.381(2) y
C25 H25 0.95 ?
C26 C27 1.382(2) y
C26 H26 0.95 ?
C27 C28 1.3910(19) y
C27 H27 0.95 ?
C28 H28 0.95 ?
C29 C34 1.3875(17) y
C29 C30 1.3881(18) y
C30 C31 1.3822(18) y
C30 H30 0.95 ?
C31 C32 1.3944(18) y
C31 H31 0.95 ?
C32 C33 1.3853(19) y
C33 C34 1.3902(18) y
C33 H33 0.95 ?
C34 H34 0.95 ?
C35 H35a 0.98 ?
C35 H35b 0.98 ?
C35 H35c 0.98 ?
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_publ_flag
C8 O1 C1 O2 -17.70(18) y
C8 O1 C1 C2 157.25(10) y
O2 C1 C2 C9 -131.52(14) y
O1 C1 C2 C9 53.61(13) y
O2 C1 C2 C3 100.61(15) y
O1 C1 C2 C3 -74.26(13) y
C1 C2 C3 C4 68.04(15) y
C9 C2 C3 C4 -58.96(15) y
C15 O3 C4 C5 84.22(13) y
C15 O3 C4 C3 -152.99(11) y
C2 C3 C4 O3 126.57(12) y
C2 C3 C4 C5 -116.37(13) y
C22 O5 C5 C6 137.84(11) y
C22 O5 C5 C4 -96.47(12) y
O3 C4 C5 O5 61.08(11) y
C3 C4 C5 O5 -55.67(12) y
O3 C4 C5 C6 179.98(10) y
C3 C4 C5 C6 63.23(14) y
O5 C5 C6 C7 -171.5(1) y
C4 C5 C6 C7 69.77(14) y
C5 C6 C7 C8 -109.40(13) y
C5 C6 C7 C12 124.52(12) y
C1 O1 C8 C29 123.07(11) y
C1 O1 C8 C7 -112.06(11) y
C12 C7 C8 O1 -173.74(10) y
C6 C7 C8 O1 59.32(13) y
C12 C7 C8 C29 -55.48(16) y
C6 C7 C8 C29 177.58(12) y
C1 C2 C9 C10 59.33(13) y
C3 C2 C9 C10 -177.49(11) y
C1 C2 C9 C11 -177.81(10) y
C3 C2 C9 C11 -54.62(13) y
C8 C7 C12 C14 -61.03(15) y
C6 C7 C12 C14 63.95(14) y
C8 C7 C12 C13 173.74(11) y
C6 C7 C12 C13 -61.27(15) y
C4 O3 C15 O4 11.4(2) y
C4 O3 C15 C16 -167.08(11) y
O4 C15 C16 C21 4.1(2) y
O3 C15 C16 C21 -177.43(13) y
O4 C15 C16 C17 -171.90(15) y
O3 C15 C16 C17 6.6(2) y
C21 C16 C17 C18 -1.6(2) y
C15 C16 C17 C18 174.38(14) y
C16 C17 C18 C19 0.1(2) y
C17 C18 C19 C20 1.2(3) y
C18 C19 C20 C21 -1.1(3) y
C19 C20 C21 C16 -0.4(2) y
C17 C16 C21 C20 1.7(2) y
C15 C16 C21 C20 -174.37(14) y
C5 O5 C22 O6 -11.88(19) y
C5 O5 C22 C23 167.45(11) y
O6 C22 C23 C24 -168.30(14) y
O5 C22 C23 C24 12.37(19) y
O6 C22 C23 C28 11.7(2) y
O5 C22 C23 C28 -167.61(12) y
C28 C23 C24 C25 -0.9(2) y
C22 C23 C24 C25 179.08(14) y
C23 C24 C25 C26 0.3(2) y
C24 C25 C26 C27 0.5(3) y
C25 C26 C27 C28 -0.7(3) y
C24 C23 C28 C27 0.7(2) y
C22 C23 C28 C27 -179.30(13) y
C26 C27 C28 C23 0.1(2) y
O1 C8 C29 C34 -97.97(14) y
C7 C8 C29 C34 145.19(13) y
O1 C8 C29 C30 79.38(14) y
C7 C8 C29 C30 -37.46(19) y
C34 C29 C30 C31 0.6(2) y
C8 C29 C30 C31 -176.74(13) y
C29 C30 C31 C32 1.1(2) y
C35 O7 C32 C33 -9.68(19) y
C35 O7 C32 C31 170.99(12) y
C30 C31 C32 O7 177.46(13) y
C30 C31 C32 C33 -1.9(2) y
O7 C32 C33 C34 -178.38(13) y
C31 C32 C33 C34 0.9(2) y
C30 C29 C34 C33 -1.6(2) y
C8 C29 C34 C33 175.81(13) y
C32 C33 C34 C29 0.9(2) y
