#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:28:20 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/80/4038088.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_4038088
loop_
_publ_author_name
'Tong, Guanghu'
'Ding, Zhengwei'
'Liu, Zhi'
'Ding, You-Song'
'Xu, Liang'
'Zhang, Hailong'
'Li, Pengfei'
_publ_section_title
;
 Total Synthesis of Prostratin, a Bioactive Tigliane Diterpenoid: Access
 to Multi-Stereocenter Cyclohexanes from a Phenol.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4813
_journal_page_last               4837
_journal_paper_doi               10.1021/acs.joc.0c00022
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C25 H38 O5'
_chemical_formula_sum            'C25 H38 O5'
_chemical_formula_weight         418.55
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.877(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.878(7)
_cell_length_b                   17.626(8)
_cell_length_c                   20.717(10)
_cell_measurement_reflns_used    3352
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.18
_cell_measurement_theta_min      2.30
_cell_volume                     5020(4)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24898
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.879
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0849 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.8827.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         8905
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0670P)²+0.3534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4868
_reflns_number_total             8905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00022_si_002.cif
_cod_data_source_block           xb0490_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4038084--4038097.cif.
;
_cod_database_code               4038088
_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_max   0.989
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C34-C036 = C36A-C34
 1.5 with sigma of 0.02
 C37A-C36A = C37B-C036
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C37A \\sim C36A \\sim C34: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C37B \\sim C036 \\sim C34: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(H34A)=Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(C036)=Sof(H036)=1-FVAR(1)
 Sof(H34)=Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(C36A)=Sof(H36A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C7(H7A), C9(H9), C13(H13), C15(H15), C16(H16), C32(H32), C34(H34), C34(H34A),
 C38(H38), C40(H40), C41(H41)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B), C18(H18A,H18B), C22(H22A,H22B), C31(H31A,H31B),
 C39(H39A,H39B), C43(H43A,H43B), C47(H47A,H47B)
5.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C36A(H36A), C036(H036)
5.d X=CH2 refined with riding coordinates:
 C11(H11A,H11B), C21(H21A,H21B), C37A(H37A,H37B), C46(H46A,H46B), C37B(H37C,
 H37D)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C35(H35A,H35B,H35C), C45(H45A,H45B,H45C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C)
5.f Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3), O7(H7), O8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
O1 O 0.13494(19) 0.74273(13) 0.40554(9) 0.1110(8) Uani 1 1 d . . . . .
O2 O -0.00647(13) 0.60398(8) 0.20979(8) 0.0615(5) Uani 1 1 d . . . . .
H2 H -0.0562 0.6115 0.1844 0.092 Uiso 1 1 calc GR . . . .
O3 O -0.10345(12) 0.67874(9) 0.10760(8) 0.0580(4) Uani 1 1 d . . . . .
H3 H -0.1228 0.7218 0.1137 0.087 Uiso 1 1 calc GR . . . .
O4 O -0.06196(12) 0.81228(9) 0.06944(8) 0.0640(5) Uani 1 1 d . . . . .
O5 O 0.04863(16) 0.91097(10) 0.06411(10) 0.0822(6) Uani 1 1 d . . . . .
O6 O 0.61467(19) 0.23044(14) -0.10206(10) 0.1173(9) Uani 1 1 d . . . . .
O7 O 0.44968(12) 0.09286(9) 0.06522(9) 0.0662(5) Uani 1 1 d . . . . .
H7 H 0.3977 0.1065 0.0760 0.099 Uiso 1 1 calc GR . . . .
O8 O 0.36197(12) 0.17991(8) 0.14949(8) 0.0605(5) Uani 1 1 d . . . . .
H8 H 0.3458 0.2244 0.1438 0.091 Uiso 1 1 calc GR . . . .
O9 O 0.41802(12) 0.30845(8) 0.19755(8) 0.0585(5) Uani 1 1 d . . . . .
O10 O 0.54064(15) 0.39958(10) 0.21793(8) 0.0723(5) Uani 1 1 d . . . . .
C1 C 0.0522(3) 0.91038(16) 0.24882(16) 0.1015(11) Uani 1 1 d . . . . .
H1A H 0.0969 0.9197 0.2182 0.152 Uiso 1 1 calc GR . . . .
H1B H 0.0393 0.9570 0.2700 0.152 Uiso 1 1 calc GR . . . .
H1C H -0.0075 0.8904 0.2263 0.152 Uiso 1 1 calc GR . . . .
C2 C 0.0960(2) 0.85401(16) 0.29897(13) 0.0701(8) Uani 1 1 d . . . . .
C3 C 0.1663(3) 0.89088(18) 0.35356(15) 0.1027(11) Uani 1 1 d . . . . .
H3A H 0.1306 0.9230 0.3792 0.154 Uiso 1 1 calc GR . . . .
H3B H 0.2134 0.9206 0.3349 0.154 Uiso 1 1 calc GR . . . .
H3C H 0.1990 0.8521 0.3808 0.154 Uiso 1 1 calc GR . . . .
C4 C 0.07654(18) 0.77929(14) 0.29579(11) 0.0546(6) Uani 1 1 d . . . . .
C5 C 0.1161(2) 0.72573(16) 0.34778(13) 0.0678(7) Uani 1 1 d . . . . .
C6 C 0.1324(2) 0.64647(15) 0.32520(12) 0.0699(8) Uani 1 1 d . . . . .
H6A H 0.0756 0.6158 0.3296 0.084 Uiso 1 1 calc R . . . .
H6B H 0.1877 0.6244 0.3525 0.084 Uiso 1 1 calc R . . . .
C7 C 0.15118(18) 0.64552(13) 0.25398(11) 0.0561(6) Uani 1 1 d . . . . .
H7A H 0.2003 0.6843 0.2491 0.067 Uiso 1 1 calc R . . . .
C8 C 0.05622(17) 0.66862(11) 0.21022(10) 0.0453(6) Uani 1 1 d . . . . .
C9 C 0.00848(17) 0.74086(12) 0.24023(11) 0.0486(6) Uani 1 1 d . . . . .
H9 H -0.0052 0.7782 0.2051 0.058 Uiso 1 1 calc R . . . .
C10 C -0.0869(2) 0.72406(16) 0.26526(13) 0.0690(8) Uani 1 1 d . . . . .
H10 H -0.0878 0.6853 0.2956 0.083 Uiso 1 1 calc R . . . .
C11 C -0.1681(3) 0.7607(2) 0.24688(19) 0.1101(12) Uani 1 1 d . . . . .
H11A H -0.1696 0.7997 0.2166 0.132 Uiso 1 1 calc R . . . .
H11B H -0.2243 0.7476 0.2641 0.132 Uiso 1 1 calc R . . . .
C12 C 0.1924(2) 0.56841(16) 0.23646(15) 0.0930(10) Uani 1 1 d . . . . .
H12A H 0.1446 0.5296 0.2391 0.139 Uiso 1 1 calc GR . . . .
H12B H 0.2497 0.5571 0.2664 0.139 Uiso 1 1 calc GR . . . .
H12C H 0.2088 0.5704 0.1929 0.139 Uiso 1 1 calc GR . . . .
C13 C 0.07882(16) 0.68430(12) 0.13994(10) 0.0476(6) Uani 1 1 d . . . . .
H13 H 0.1218 0.6431 0.1300 0.057 Uiso 1 1 calc R . . . .
C14 C 0.13433(18) 0.75860(13) 0.12986(11) 0.0575(7) Uani 1 1 d . . . . .
H14A H 0.1155 0.7984 0.1579 0.069 Uiso 1 1 calc R . . . .
H14B H 0.2040 0.7508 0.1396 0.069 Uiso 1 1 calc R . . . .
C15 C 0.10632(19) 0.77977(14) 0.05829(12) 0.0576(7) Uani 1 1 d . . . . .
H15 H 0.1440 0.7483 0.0318 0.069 Uiso 1 1 calc R . . . .
C16 C -0.00085(19) 0.75618(13) 0.04449(11) 0.0557(6) Uani 1 1 d . . . . .
H16 H -0.0207 0.7476 -0.0022 0.067 Uiso 1 1 calc R . . . .
C17 C -0.01009(18) 0.68284(12) 0.08376(11) 0.0494(6) Uani 1 1 d . . . . .
C18 C -0.0036(2) 0.61202(13) 0.04019(12) 0.0611(7) Uani 1 1 d . . . . .
H18A H 0.0555 0.6160 0.0203 0.073 Uiso 1 1 calc R . . . .
H18B H 0.0029 0.5677 0.0681 0.073 Uiso 1 1 calc R . . . .
C19 C -0.0873(2) 0.59842(14) -0.01337(14) 0.0680(8) Uani 1 1 d . . . . .
C20 C -0.1736(3) 0.55651(17) 0.00422(15) 0.0997(11) Uani 1 1 d . . . . .
H20A H -0.2193 0.5482 -0.0343 0.150 Uiso 1 1 calc GR . . . .
H20B H -0.2039 0.5859 0.0349 0.150 Uiso 1 1 calc GR . . . .
H20C H -0.1531 0.5086 0.0234 0.150 Uiso 1 1 calc GR . . . .
C21 C -0.0826(3) 0.62081(19) -0.07383(15) 0.1036(11) Uani 1 1 d . . . . .
H21A H -0.1338 0.6105 -0.1065 0.124 Uiso 1 1 calc R . . . .
H21B H -0.0281 0.6468 -0.0836 0.124 Uiso 1 1 calc R . . . .
C22 C 0.1204(2) 0.86289(16) 0.04136(15) 0.0787(8) Uani 1 1 d . . . . .
H22A H 0.1847 0.8792 0.0608 0.094 Uiso 1 1 calc R . . . .
H22B H 0.1167 0.8680 -0.0055 0.094 Uiso 1 1 calc R . . . .
C23 C -0.0493(2) 0.88745(15) 0.04424(16) 0.0795(9) Uani 1 1 d . . . . .
C24 C -0.1131(3) 0.93855(16) 0.07910(19) 0.1119(12) Uani 1 1 d . . . . .
H24A H -0.0911 0.9374 0.1251 0.168 Uiso 1 1 calc GR . . . .
H24B H -0.1792 0.9211 0.0710 0.168 Uiso 1 1 calc GR . . . .
H24C H -0.1094 0.9895 0.0633 0.168 Uiso 1 1 calc GR . . . .
C25 C -0.0768(3) 0.89008(18) -0.02949(17) 0.1116(12) Uani 1 1 d . . . . .
H25A H -0.0705 0.9411 -0.0446 0.167 Uiso 1 1 calc GR . . . .
H25B H -0.1429 0.8735 -0.0407 0.167 Uiso 1 1 calc GR . . . .
H25C H -0.0344 0.8573 -0.0496 0.167 Uiso 1 1 calc GR . . . .
C26 C 0.6467(3) 0.3748(2) -0.04075(17) 0.1208(14) Uani 1 1 d . . . . .
H26A H 0.6856 0.3356 -0.0565 0.181 Uiso 1 1 calc GR . . . .
H26B H 0.6878 0.4082 -0.0125 0.181 Uiso 1 1 calc GR . . . .
H26C H 0.6143 0.4031 -0.0769 0.181 Uiso 1 1 calc GR . . . .
C27 C 0.5718(2) 0.33926(17) -0.00328(13) 0.0800(9) Uani 1 1 d . . . . .
C28 C 0.5244(3) 0.39558(18) 0.03777(18) 0.1337(16) Uani 1 1 d . . . . .
H28A H 0.4769 0.3699 0.0595 0.201 Uiso 1 1 calc GR . . . .
H28B H 0.4931 0.4347 0.0102 0.201 Uiso 1 1 calc GR . . . .
H28C H 0.5730 0.4178 0.0696 0.201 Uiso 1 1 calc GR . . . .
C29 C 0.54831(19) 0.26513(16) -0.00517(11) 0.0606(7) Uani 1 1 d . . . . .
C30 C 0.5882(2) 0.21103(18) -0.05004(13) 0.0732(8) Uani 1 1 d . . . . .
C31 C 0.5937(2) 0.13021(16) -0.02815(12) 0.0717(8) Uani 1 1 d . . . . .
H31A H 0.6469 0.1051 -0.0454 0.086 Uiso 1 1 calc R . . . .
H31B H 0.5339 0.1043 -0.0451 0.086 Uiso 1 1 calc R . . . .
C32 C 0.60944(18) 0.12487(13) 0.04618(11) 0.0549(6) Uani 1 1 d . . . . .
H32 H 0.6638 0.1585 0.0621 0.066 Uiso 1 1 calc R . . . .
C33 C 0.51802(17) 0.15479(13) 0.07390(11) 0.0487(6) Uani 1 1 d . . . . .
C34 C 0.47549(18) 0.22779(14) 0.03460(12) 0.0586(7) Uani 1 1 d D U . . .
H34 H 0.4582 0.2651 0.0661 0.070 Uiso 0.805(8) 1 calc R . P A 1
H34A H 0.4709 0.2649 0.0693 0.070 Uiso 0.195(8) 1 calc R . P A 2
C35 C 0.6393(2) 0.04372(14) 0.06759(14) 0.0772(8) Uani 1 1 d . . . . .
H35A H 0.6491 0.0410 0.1143 0.116 Uiso 1 1 calc GR . . . .
H35B H 0.6986 0.0306 0.0513 0.116 Uiso 1 1 calc GR . . . .
H35C H 0.5889 0.0090 0.0506 0.116 Uiso 1 1 calc GR . . . .
C37A C 0.3017(4) 0.2478(3) -0.0035(3) 0.151(3) Uani 0.805(8) 1 d D U P A 1
H37A H 0.3044 0.2859 0.0278 0.181 Uiso 0.805(8) 1 calc R . P A 1
H37B H 0.2434 0.2375 -0.0299 0.181 Uiso 0.805(8) 1 calc R . P A 1
C38 C 0.54330(17) 0.17151(12) 0.14768(11) 0.0478(6) Uani 1 1 d . . . . .
H38 H 0.5833 0.1287 0.1657 0.057 Uiso 1 1 calc R . . . .
C39 C 0.60516(18) 0.24299(13) 0.16558(11) 0.0553(6) Uani 1 1 d . . . . .
H39A H 0.6738 0.2321 0.1661 0.066 Uiso 1 1 calc R . . . .
H39B H 0.5867 0.2834 0.1346 0.066 Uiso 1 1 calc R . . . .
C40 C 0.58381(18) 0.26535(14) 0.23377(11) 0.0578(7) Uani 1 1 d . . . . .
H40 H 0.6204 0.2316 0.2658 0.069 Uiso 1 1 calc R . . . .
C41 C 0.47481(18) 0.24848(12) 0.23149(12) 0.0545(6) Uani 1 1 d . . . . .
H41 H 0.4574 0.2408 0.2753 0.065 Uiso 1 1 calc R . . . .
C42 C 0.45561(18) 0.17618(12) 0.18926(11) 0.0511(6) Uani 1 1 d . . . . .
C43 C 0.4553(2) 0.10487(14) 0.23279(13) 0.0699(8) Uani 1 1 d . . . . .
H43A H 0.4553 0.0605 0.2051 0.084 Uiso 1 1 calc R . . . .
H43B H 0.5155 0.1042 0.2627 0.084 Uiso 1 1 calc R . . . .
C44 C 0.3710(3) 0.09736(17) 0.2726(2) 0.0949(11) Uani 1 1 d . . . . .
C45 C 0.2812(3) 0.06122(19) 0.2379(2) 0.1348(16) Uani 1 1 d . . . . .
H45A H 0.2332 0.0574 0.2670 0.202 Uiso 1 1 calc GR . . . .
H45B H 0.2965 0.0114 0.2235 0.202 Uiso 1 1 calc GR . . . .
H45C H 0.2561 0.0916 0.2009 0.202 Uiso 1 1 calc GR . . . .
C46 C 0.3783(4) 0.1189(2) 0.3344(2) 0.1492(18) Uani 1 1 d . . . . .
H46A H 0.3263 0.1117 0.3576 0.179 Uiso 1 1 calc R . . . .
H46B H 0.4353 0.1412 0.3544 0.179 Uiso 1 1 calc R . . . .
C47 C 0.6082(2) 0.34749(15) 0.25311(13) 0.0715(8) Uani 1 1 d . . . . .
H47A H 0.6068 0.3536 0.2995 0.086 Uiso 1 1 calc R . . . .
H47B H 0.6735 0.3591 0.2443 0.086 Uiso 1 1 calc R . . . .
C48 C 0.4416(2) 0.38336(14) 0.22322(13) 0.0661(7) Uani 1 1 d . . . . .
C49 C 0.4186(2) 0.39069(17) 0.29345(14) 0.0902(10) Uani 1 1 d . . . . .
H49A H 0.4566 0.3546 0.3208 0.135 Uiso 1 1 calc GR . . . .
H49B H 0.3507 0.3810 0.2942 0.135 Uiso 1 1 calc GR . . . .
H49C H 0.4341 0.4411 0.3092 0.135 Uiso 1 1 calc GR . . . .
C50 C 0.3807(2) 0.43755(15) 0.17742(16) 0.0935(10) Uani 1 1 d . . . . .
H50A H 0.3958 0.4889 0.1906 0.140 Uiso 1 1 calc GR . . . .
H50B H 0.3129 0.4280 0.1790 0.140 Uiso 1 1 calc GR . . . .
H50C H 0.3947 0.4300 0.1338 0.140 Uiso 1 1 calc GR . . . .
C37B C 0.3428(13) 0.2271(9) -0.0661(8) 0.092(7) Uani 0.195(8) 1 d D U P A 2
H37C H 0.3848 0.2193 -0.0968 0.110 Uiso 0.195(8) 1 calc R . P A 2
H37D H 0.2762 0.2314 -0.0794 0.110 Uiso 0.195(8) 1 calc R . P A 2
C36A C 0.3833(5) 0.2070(4) -0.0107(3) 0.083(2) Uani 0.805(8) 1 d D U P A 1
H36A H 0.3826 0.1687 -0.0416 0.100 Uiso 0.805(8) 1 calc R . P A 1
C036 C 0.3770(17) 0.2317(16) -0.0047(12) 0.061(5) Uani 0.195(8) 1 d D U P A 2
H036 H 0.3282 0.2394 0.0212 0.073 Uiso 0.195(8) 1 calc R . P A 2
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'
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
C8 O2 H2 109.5 . . ?
C17 O3 H3 109.5 . . ?
C23 O4 C16 113.1(2) . . ?
C23 O5 C22 114.2(2) . . ?
C33 O7 H7 109.5 . . ?
C42 O8 H8 109.5 . . ?
C41 O9 C48 114.17(19) . . ?
C48 O10 C47 113.8(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C3 112.7(3) . . ?
C4 C2 C1 123.6(3) . . ?
C4 C2 C3 123.7(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 C5 122.5(2) . . ?
C2 C4 C9 124.4(2) . . ?
C5 C4 C9 113.0(2) . . ?
O1 C5 C4 124.2(3) . . ?
O1 C5 C6 120.7(3) . . ?
C4 C5 C6 115.1(2) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C5 C6 C7 111.3(2) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 107.7 . . ?
C6 C7 C8 108.5(2) . . ?
C6 C7 C12 110.8(2) . . ?
C8 C7 H7A 107.7 . . ?
C12 C7 H7A 107.7 . . ?
C12 C7 C8 114.1(2) . . ?
O2 C8 C7 105.18(17) . . ?
O2 C8 C9 110.60(18) . . ?
O2 C8 C13 109.61(17) . . ?
C7 C8 C9 110.27(17) . . ?
C7 C8 C13 109.28(19) . . ?
C13 C8 C9 111.69(17) . . ?
C4 C9 C8 113.30(19) . . ?
C4 C9 H9 107.2 . . ?
C8 C9 H9 107.2 . . ?
C10 C9 C4 107.75(19) . . ?
C10 C9 C8 113.90(19) . . ?
C10 C9 H9 107.2 . . ?
C9 C10 H10 117.9 . . ?
C11 C10 C9 124.2(3) . . ?
C11 C10 H10 117.9 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13 105.7 . . ?
C8 C13 C17 116.77(19) . . ?
C14 C13 C8 116.39(17) . . ?
C14 C13 H13 105.7 . . ?
C14 C13 C17 105.54(18) . . ?
C17 C13 H13 105.7 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 C13 105.82(19) . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C14 C15 H15 108.7 . . ?
C14 C15 C16 103.08(19) . . ?
C16 C15 H15 108.7 . . ?
C22 C15 C14 115.8(2) . . ?
C22 C15 H15 108.7 . . ?
C22 C15 C16 111.7(2) . . ?
O4 C16 C15 110.48(19) . . ?
O4 C16 H16 111.1 . . ?
O4 C16 C17 106.85(19) . . ?
C15 C16 H16 111.1 . . ?
C15 C16 C17 106.12(19) . . ?
C17 C16 H16 111.1 . . ?
O3 C17 C13 113.25(18) . . ?
O3 C17 C16 111.36(18) . . ?
O3 C17 C18 106.51(19) . . ?
C16 C17 C13 105.22(18) . . ?
C16 C17 C18 110.61(19) . . ?
C18 C17 C13 109.95(18) . . ?
C17 C18 H18A 108.0 . . ?
C17 C18 H18B 108.0 . . ?
H18A C18 H18B 107.3 . . ?
C19 C18 C17 117.1(2) . . ?
C19 C18 H18A 108.0 . . ?
C19 C18 H18B 108.0 . . ?
C20 C19 C18 117.4(2) . . ?
C21 C19 C18 121.0(3) . . ?
C21 C19 C20 121.5(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 120.0 . . ?
C19 C21 H21B 120.0 . . ?
H21A C21 H21B 120.0 . . ?
O5 C22 C15 112.0(2) . . ?
O5 C22 H22A 109.2 . . ?
O5 C22 H22B 109.2 . . ?
C15 C22 H22A 109.2 . . ?
C15 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
O4 C23 C24 105.4(3) . . ?
O4 C23 C25 111.4(2) . . ?
O5 C23 O4 108.7(2) . . ?
O5 C23 C24 106.6(3) . . ?
O5 C23 C25 112.2(3) . . ?
C24 C23 C25 112.2(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C28 C27 C26 113.4(3) . . ?
C29 C27 C26 124.5(3) . . ?
C29 C27 C28 122.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 C30 122.0(3) . . ?
C27 C29 C34 125.0(2) . . ?
C30 C29 C34 112.8(2) . . ?
O6 C30 C29 123.2(3) . . ?
O6 C30 C31 121.4(3) . . ?
C29 C30 C31 115.4(2) . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C30 C31 C32 111.0(2) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32 107.4 . . ?
C31 C32 C33 109.9(2) . . ?
C31 C32 C35 110.1(2) . . ?
C33 C32 H32 107.4 . . ?
C35 C32 H32 107.4 . . ?
C35 C32 C33 114.2(2) . . ?
O7 C33 C32 104.67(18) . . ?
O7 C33 C34 110.91(19) . . ?
O7 C33 C38 108.87(18) . . ?
C32 C33 C34 110.44(19) . . ?
C38 C33 C32 110.07(18) . . ?
C38 C33 C34 111.65(18) . . ?
C29 C34 C33 113.3(2) . . ?
C29 C34 H34 108.0 . . ?
C29 C34 H34A 102.8 . . ?
C33 C34 H34 108.0 . . ?
C33 C34 H34A 102.8 . . ?
C36A C34 C29 109.3(4) . . ?
C36A C34 C33 110.0(3) . . ?
C36A C34 H34 108.0 . . ?
C036 C34 C29 107.9(13) . . ?
C036 C34 C33 124.3(12) . . ?
C036 C34 H34A 102.8 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H37A C37A H37B 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C36A C37A H37B 120.0 . . ?
C33 C38 H38 105.6 . . ?
C33 C38 C42 117.31(19) . . ?
C39 C38 C33 115.87(18) . . ?
C39 C38 H38 105.6 . . ?
C39 C38 C42 105.68(17) . . ?
C42 C38 H38 105.6 . . ?
C38 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 C38 105.08(18) . . ?
C40 C39 H39A 110.7 . . ?
C40 C39 H39B 110.7 . . ?
C39 C40 H40 108.7 . . ?
C39 C40 C41 103.62(19) . . ?
C41 C40 H40 108.7 . . ?
C47 C40 C39 114.9(2) . . ?
C47 C40 H40 108.7 . . ?
C47 C40 C41 111.9(2) . . ?
O9 C41 C40 110.07(19) . . ?
O9 C41 H41 111.4 . . ?
O9 C41 C42 106.72(19) . . ?
C40 C41 H41 111.4 . . ?
C40 C41 C42 105.62(19) . . ?
C42 C41 H41 111.4 . . ?
O8 C42 C38 112.98(19) . . ?
O8 C42 C41 110.93(18) . . ?
O8 C42 C43 107.21(19) . . ?
C41 C42 C38 105.32(19) . . ?
C43 C42 C38 109.75(18) . . ?
C43 C42 C41 110.7(2) . . ?
C42 C43 H43A 108.1 . . ?
C42 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C44 C43 C42 116.7(2) . . ?
C44 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
C45 C44 C43 115.4(3) . . ?
C46 C44 C43 122.3(4) . . ?
C46 C44 C45 122.3(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 120.0 . . ?
C44 C46 H46B 120.0 . . ?
H46A C46 H46B 120.0 . . ?
O10 C47 C40 111.5(2) . . ?
O10 C47 H47A 109.3 . . ?
O10 C47 H47B 109.3 . . ?
C40 C47 H47A 109.3 . . ?
C40 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
O9 C48 C49 111.1(2) . . ?
O9 C48 C50 105.4(2) . . ?
O10 C48 O9 109.16(19) . . ?
O10 C48 C49 112.6(2) . . ?
O10 C48 C50 106.7(2) . . ?
C50 C48 C49 111.6(2) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H37C C37B H37D 120.0 . . ?
C036 C37B H37C 120.0 . . ?
C036 C37B H37D 120.0 . . ?
C34 C36A H36A 121.8 . . ?
C37A C36A C34 116.4(6) . . ?
C37A C36A H36A 121.8 . . ?
C34 C036 H036 112.1 . . ?
C37B C036 C34 136(2) . . ?
C37B C036 H036 112.1 . . ?
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
O1 C5 1.227(3) . ?
O2 H2 0.8200 . ?
O2 C8 1.433(3) . ?
O3 H3 0.8200 . ?
O3 C17 1.450(3) . ?
O4 C16 1.444(3) . ?
O4 C23 1.444(3) . ?
O5 C22 1.436(3) . ?
O5 C23 1.427(3) . ?
O6 C30 1.234(3) . ?
O7 H7 0.8200 . ?
O7 C33 1.441(3) . ?
O8 H8 0.8200 . ?
O8 C42 1.442(3) . ?
O9 C41 1.442(3) . ?
O9 C48 1.444(3) . ?
O10 C47 1.438(3) . ?
O10 C48 1.423(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.504(4) . ?
C2 C3 1.534(4) . ?
C2 C4 1.344(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.480(4) . ?
C4 C9 1.542(3) . ?
C5 C6 1.500(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.533(3) . ?
C7 H7A 0.9800 . ?
C7 C8 1.548(3) . ?
C7 C12 1.537(3) . ?
C8 C9 1.600(3) . ?
C8 C13 1.556(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.515(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.309(4) . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.548(3) . ?
C13 C17 1.576(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.527(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.533(4) . ?
C15 C22 1.525(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.542(3) . ?
C17 C18 1.550(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.511(4) . ?
C19 C20 1.495(4) . ?
C19 C21 1.323(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9300 . ?
C21 H21B 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.514(4) . ?
C23 C25 1.523(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C27 1.516(4) . ?
C27 C28 1.515(4) . ?
C27 C29 1.346(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.490(4) . ?
C29 C34 1.537(3) . ?
C30 C31 1.494(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.528(3) . ?
C32 H32 0.9800 . ?
C32 C33 1.555(3) . ?
C32 C35 1.538(3) . ?
C33 C34 1.592(3) . ?
C33 C38 1.549(3) . ?
C34 H34 0.9800 . ?
C34 H34A 0.9800 . ?
C34 C36A 1.524(6) . ?
C34 C036 1.493(17) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37A H37A 0.9300 . ?
C37A H37B 0.9300 . ?
C37A C36A 1.367(9) . ?
C38 H38 0.9800 . ?
C38 C39 1.541(3) . ?
C38 C42 1.587(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.534(3) . ?
C40 H40 0.9800 . ?
C40 C41 1.536(3) . ?
C40 C47 1.528(3) . ?
C41 H41 0.9800 . ?
C41 C42 1.548(3) . ?
C42 C43 1.547(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.526(4) . ?
C44 C45 1.494(5) . ?
C44 C46 1.326(5) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9300 . ?
C46 H46B 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.537(4) . ?
C48 C50 1.519(4) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C37B H37C 0.9300 . ?
C37B H37D 0.9300 . ?
C37B C036 1.298(18) . ?
C36A H36A 0.9300 . ?
C036 H036 0.9300 . ?
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
O1 C5 C6 C7 -153.1(3) . . . . ?
O2 C8 C9 C4 127.6(2) . . . . ?
O2 C8 C9 C10 3.9(3) . . . . ?
O2 C8 C13 C14 172.04(18) . . . . ?
O2 C8 C13 C17 46.2(2) . . . . ?
O3 C17 C18 C19 52.5(3) . . . . ?
O4 C16 C17 O3 27.7(2) . . . . ?
O4 C16 C17 C13 -95.4(2) . . . . ?
O4 C16 C17 C18 145.9(2) . . . . ?
O6 C30 C31 C32 150.2(3) . . . . ?
O7 C33 C34 C29 -133.1(2) . . . . ?
O7 C33 C34 C36A -10.4(4) . . . . ?
O7 C33 C34 C036 1.3(13) . . . . ?
O7 C33 C38 C39 -172.26(18) . . . . ?
O7 C33 C38 C42 -46.2(2) . . . . ?
O8 C42 C43 C44 -52.7(3) . . . . ?
O9 C41 C42 O8 -26.0(2) . . . . ?
O9 C41 C42 C38 96.6(2) . . . . ?
O9 C41 C42 C43 -144.86(19) . . . . ?
C1 C2 C4 C5 -176.3(3) . . . . ?
C1 C2 C4 C9 1.0(4) . . . . ?
C2 C4 C5 O1 30.0(4) . . . . ?
C2 C4 C5 C6 -150.1(2) . . . . ?
C2 C4 C9 C8 129.7(2) . . . . ?
C2 C4 C9 C10 -103.3(3) . . . . ?
C3 C2 C4 C5 4.6(4) . . . . ?
C3 C2 C4 C9 -178.1(2) . . . . ?
C4 C5 C6 C7 27.0(3) . . . . ?
C4 C9 C10 C11 108.1(3) . . . . ?
C5 C4 C9 C8 -52.7(3) . . . . ?
C5 C4 C9 C10 74.2(3) . . . . ?
C5 C6 C7 C8 -68.1(3) . . . . ?
C5 C6 C7 C12 165.9(2) . . . . ?
C6 C7 C8 O2 -74.0(2) . . . . ?
C6 C7 C8 C9 45.2(2) . . . . ?
C6 C7 C8 C13 168.36(19) . . . . ?
C7 C8 C9 C4 11.6(3) . . . . ?
C7 C8 C9 C10 -112.0(2) . . . . ?
C7 C8 C13 C14 -73.2(2) . . . . ?
C7 C8 C13 C17 160.99(18) . . . . ?
C8 C9 C10 C11 -125.3(3) . . . . ?
C8 C13 C14 C15 -153.92(19) . . . . ?
C8 C13 C17 O3 9.3(3) . . . . ?
C8 C13 C17 C16 131.12(19) . . . . ?
C8 C13 C17 C18 -109.7(2) . . . . ?
C9 C4 C5 O1 -147.6(3) . . . . ?
C9 C4 C5 C6 32.3(3) . . . . ?
C9 C8 C13 C14 49.1(3) . . . . ?
C9 C8 C13 C17 -76.7(2) . . . . ?
C12 C7 C8 O2 50.0(3) . . . . ?
C12 C7 C8 C9 169.3(2) . . . . ?
C12 C7 C8 C13 -67.6(3) . . . . ?
C13 C8 C9 C4 -110.1(2) . . . . ?
C13 C8 C9 C10 126.3(2) . . . . ?
C13 C14 C15 C16 36.4(2) . . . . ?
C13 C14 C15 C22 158.7(2) . . . . ?
C13 C17 C18 C19 175.6(2) . . . . ?
C14 C13 C17 O3 -121.82(19) . . . . ?
C14 C13 C17 C16 0.0(2) . . . . ?
C14 C13 C17 C18 119.2(2) . . . . ?
C14 C15 C16 O4 78.9(2) . . . . ?
C14 C15 C16 C17 -36.6(2) . . . . ?
C14 C15 C22 O5 -73.2(3) . . . . ?
C15 C16 C17 O3 145.58(18) . . . . ?
C15 C16 C17 C13 22.5(2) . . . . ?
C15 C16 C17 C18 -96.2(2) . . . . ?
C16 O4 C23 O5 -62.2(3) . . . . ?
C16 O4 C23 C24 -176.1(2) . . . . ?
C16 O4 C23 C25 62.0(3) . . . . ?
C16 C15 C22 O5 44.3(3) . . . . ?
C16 C17 C18 C19 -68.6(3) . . . . ?
C17 C13 C14 C15 -22.6(2) . . . . ?
C17 C18 C19 C20 -85.2(3) . . . . ?
C17 C18 C19 C21 96.8(3) . . . . ?
C22 O5 C23 O4 60.1(3) . . . . ?
C22 O5 C23 C24 173.3(2) . . . . ?
C22 O5 C23 C25 -63.5(3) . . . . ?
C22 C15 C16 O4 -46.0(3) . . . . ?
C22 C15 C16 C17 -161.5(2) . . . . ?
C23 O4 C16 C15 56.0(3) . . . . ?
C23 O4 C16 C17 171.0(2) . . . . ?
C23 O5 C22 C15 -52.6(3) . . . . ?
C26 C27 C29 C30 -5.9(4) . . . . ?
C26 C27 C29 C34 177.4(3) . . . . ?
C27 C29 C30 O6 -26.5(4) . . . . ?
C27 C29 C30 C31 153.8(3) . . . . ?
C27 C29 C34 C33 -128.8(3) . . . . ?
C27 C29 C34 C36A 108.1(4) . . . . ?
C27 C29 C34 C036 89.5(11) . . . . ?
C28 C27 C29 C30 174.3(3) . . . . ?
C28 C27 C29 C34 -2.3(4) . . . . ?
C29 C30 C31 C32 -30.1(3) . . . . ?
C29 C34 C36A C37A -110.9(6) . . . . ?
C29 C34 C036 C37B 36(4) . . . . ?
C30 C29 C34 C33 54.2(3) . . . . ?
C30 C29 C34 C36A -68.8(4) . . . . ?
C30 C29 C34 C036 -87.4(11) . . . . ?
C30 C31 C32 C33 66.9(3) . . . . ?
C30 C31 C32 C35 -166.4(2) . . . . ?
C31 C32 C33 O7 79.5(2) . . . . ?
C31 C32 C33 C34 -39.9(3) . . . . ?
C31 C32 C33 C38 -163.67(19) . . . . ?
C32 C33 C34 C29 -17.5(3) . . . . ?
C32 C33 C34 C36A 105.2(4) . . . . ?
C32 C33 C34 C036 116.9(13) . . . . ?
C32 C33 C38 C39 73.5(2) . . . . ?
C32 C33 C38 C42 -160.40(19) . . . . ?
C33 C34 C36A C37A 124.1(5) . . . . ?
C33 C34 C036 C37B -101(3) . . . . ?
C33 C38 C39 C40 156.68(19) . . . . ?
C33 C38 C42 O8 -12.4(3) . . . . ?
C33 C38 C42 C41 -133.6(2) . . . . ?
C33 C38 C42 C43 107.2(2) . . . . ?
C34 C29 C30 O6 150.5(3) . . . . ?
C34 C29 C30 C31 -29.1(3) . . . . ?
C34 C33 C38 C39 -49.5(3) . . . . ?
C34 C33 C38 C42 76.6(2) . . . . ?
C35 C32 C33 O7 -44.8(3) . . . . ?
C35 C32 C33 C34 -164.2(2) . . . . ?
C35 C32 C33 C38 72.0(2) . . . . ?
C38 C33 C34 C29 105.3(2) . . . . ?
C38 C33 C34 C36A -132.0(4) . . . . ?
C38 C33 C34 C036 -120.3(13) . . . . ?
C38 C39 C40 C41 -37.9(2) . . . . ?
C38 C39 C40 C47 -160.3(2) . . . . ?
C38 C42 C43 C44 -175.7(3) . . . . ?
C39 C38 C42 O8 118.5(2) . . . . ?
C39 C38 C42 C41 -2.7(2) . . . . ?
C39 C38 C42 C43 -121.9(2) . . . . ?
C39 C40 C41 O9 -78.6(2) . . . . ?
C39 C40 C41 C42 36.2(2) . . . . ?
C39 C40 C47 O10 71.9(3) . . . . ?
C40 C41 C42 O8 -143.11(19) . . . . ?
C40 C41 C42 C38 -20.6(2) . . . . ?
C40 C41 C42 C43 98.0(2) . . . . ?
C41 O9 C48 O10 60.9(3) . . . . ?
C41 O9 C48 C49 -63.8(3) . . . . ?
C41 O9 C48 C50 175.2(2) . . . . ?
C41 C40 C47 O10 -45.9(3) . . . . ?
C41 C42 C43 C44 68.5(3) . . . . ?
C42 C38 C39 C40 24.9(2) . . . . ?
C42 C43 C44 C45 85.9(3) . . . . ?
C42 C43 C44 C46 -96.4(4) . . . . ?
C47 O10 C48 O9 -60.2(3) . . . . ?
C47 O10 C48 C49 63.7(3) . . . . ?
C47 O10 C48 C50 -173.6(2) . . . . ?
C47 C40 C41 O9 45.7(3) . . . . ?
C47 C40 C41 C42 160.58(19) . . . . ?
C48 O9 C41 C40 -54.2(3) . . . . ?
C48 O9 C41 C42 -168.33(19) . . . . ?
C48 O10 C47 C40 54.1(3) . . . . ?
