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#$Date: 2025-07-06 04:19:54 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300381 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/06/7160632.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_7160632
loop_
_publ_author_name
'Aguilar-Ramírez, Enrique'
'Rivera-Chávez, José'
'Miranda-Rosas, Mario Yair'
'Martínez-Otero, Diego'
_publ_section_title
;
 DMSO enhances the biosynthesis of epoxyquinols in Pestalotiopsis
 sp. (strain IQ-011) and yields new [4 + 2] cycloaddition dimers.
;
_journal_issue                   18
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4525
_journal_page_last               4536
_journal_paper_doi               10.1039/d5ob00115c
_journal_volume                  23
_journal_year                    2025
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C38 H52 O10'
_chemical_formula_sum            'C38 H52 O10'
_chemical_formula_weight         668.79
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-11-19 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.9462(6)
_cell_length_b                   10.9462(6)
_cell_length_c                   50.685(4)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.48
_cell_measurement_theta_min      2.62
_cell_volume                     5259.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            37666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.108
_diffrn_reflns_theta_min         2.615
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.551
_exptl_crystal_size_min          0.216
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
; 
 Flack x determined using 1826 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.21(10)
_refine_ls_extinction_coef       0.00060(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         6530
_refine_ls_number_restraints     678
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.1256
_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)+(0.0396P)²+36.2683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2737
_refine_ls_wR_factor_ref         0.2785
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5590
_reflns_number_total             6530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ob00115c3.cif
_cod_data_source_block           055RCJA24_01005_02_02_100K_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'RMAD' was changed
to 'rmad' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        5259.4(7)
_cod_database_code               7160632
_shelx_shelxl_version_number     2019/3
_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   0.661
_shelx_estimated_absorpt_t_max   0.856
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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 0.3686(8) 0.8035(7) 0.40415(14) 0.0426(18) Uani 1 1 d . . . . .
O2 O 0.5517(7) 0.7147(7) 0.33611(13) 0.0321(15) Uani 1 1 d . . . . .
O3 O 0.1818(8) 0.6008(9) 0.31860(15) 0.049(2) Uani 1 1 d . . . . .
O4 O 0.0932(8) 0.3271(7) 0.36252(15) 0.0446(18) Uani 1 1 d . . . . .
O5 O 0.5772(10) 0.6588(9) 0.26511(14) 0.049(2) Uani 1 1 d . . . . .
H5A H 0.605(15) 0.608(14) 0.2621(12) 0.074 Uiso 1 1 calc R U . . .
O7 O 0.7942(8) 0.9671(8) 0.44951(13) 0.0411(17) Uani 1 1 d . . . . .
O8 O 0.7681(8) 0.9285(7) 0.37714(14) 0.0391(17) Uani 1 1 d . . . . .
O9 O 0.6143(9) 0.5624(8) 0.38440(16) 0.051(2) Uani 1 1 d . . . . .
O10 O 0.9254(8) 1.2198(8) 0.40724(15) 0.0444(19) Uani 1 1 d . . . . .
H10 H 0.973(12) 1.252(14) 0.394(2) 0.067 Uiso 1 1 calc R U . . .
C1 C 0.4615(11) 0.7758(10) 0.3878(2) 0.036(2) Uani 1 1 d . . . . .
H1 H 0.541653 0.865762 0.380897 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3744(12) 0.6804(10) 0.3655(2) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.4232(12) 0.7167(12) 0.3373(2) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.442627 0.814437 0.333402 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3237(12) 0.6187(12) 0.3171(2) 0.042(3) Uani 1 1 d . . . . .
C5 C 0.1986(12) 0.4823(12) 0.3263(2) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.161439 0.400541 0.313899 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1744(10) 0.4485(9) 0.3555(2) 0.034(2) Uani 1 1 d . U . . .
C7 C 0.2640(10) 0.5633(9) 0.3736(2) 0.030(2) Uani 1 1 d . . . . .
C8 C 0.246(4) 0.545(3) 0.4039(7) 0.0489(12) Uani 0.563(8) 1 d D U P A 1
H8 H 0.160865 0.455375 0.409567 0.059 Uiso 0.563(8) 1 calc R U P A 1
C9 C 0.242(2) 0.679(3) 0.4114(5) 0.0486(12) Uani 0.563(8) 1 d D U P A 1
H9 H 0.240003 0.679449 0.431163 0.058 Uiso 0.563(8) 1 calc R U P A 1
C10 C 0.101(2) 0.676(2) 0.4021(4) 0.0484(13) Uani 0.563(8) 1 d D U P A 1
H10A H 0.070353 0.636914 0.384172 0.058 Uiso 0.563(8) 1 calc R U P A 1
H10B H 0.106231 0.768623 0.403717 0.058 Uiso 0.563(8) 1 calc R U P A 1
C11 C 0.003(2) 0.560(2) 0.4265(4) 0.0485(13) Uani 0.563(8) 1 d D U P A 1
H11A H -0.027928 0.461951 0.421334 0.058 Uiso 0.563(8) 1 calc R U P A 1
H11B H 0.056525 0.582413 0.443197 0.058 Uiso 0.563(8) 1 calc R U P A 1
C12 C -0.119(2) 0.583(2) 0.4290(4) 0.0486(14) Uani 0.563(8) 1 d D U P A 1
H12A H -0.203379 0.492587 0.433911 0.058 Uiso 0.563(8) 1 calc R U P A 1
H12B H -0.138183 0.610717 0.411498 0.058 Uiso 0.563(8) 1 calc R U P A 1
C13 C -0.102(3) 0.694(2) 0.4489(4) 0.0486(15) Uani 0.563(8) 1 d D U P A 1
H13A H -0.165935 0.729322 0.443864 0.058 Uiso 0.563(8) 1 calc R U P A 1
H13B H -0.004158 0.773994 0.447525 0.058 Uiso 0.563(8) 1 calc R U P A 1
C14 C -0.130(3) 0.647(2) 0.4778(4) 0.0490(19) Uani 0.563(8) 1 d D U P A 1
H14A H -0.140264 0.717547 0.488112 0.074 Uiso 0.563(8) 1 calc R U P A 1
H14B H -0.051236 0.638829 0.484741 0.074 Uiso 0.563(8) 1 calc R U P A 1
H14C H -0.217288 0.555894 0.479049 0.074 Uiso 0.563(8) 1 calc R U P A 1
C8' C 0.389(4) 0.555(4) 0.4110(4) 0.0495(12) Uani 0.563(8) 1 d D U P A 1
H8' H 0.395230 0.487919 0.398404 0.059 Uiso 0.563(8) 1 calc R U P A 1
C9' C 0.393(2) 0.494(2) 0.4388(4) 0.0501(12) Uani 0.563(8) 1 d D U P A 1
H9' H 0.293417 0.420847 0.442771 0.060 Uiso 0.563(8) 1 calc R U P A 1
C10' C 0.477(2) 0.422(2) 0.4418(4) 0.0506(13) Uani 0.563(8) 1 d D U P A 1
H10C H 0.577819 0.488663 0.437768 0.061 Uiso 0.563(8) 1 calc R U P A 1
H10D H 0.442408 0.341423 0.429475 0.061 Uiso 0.563(8) 1 calc R U P A 1
C11' C 0.461(2) 0.370(2) 0.4712(4) 0.0514(13) Uani 0.563(8) 1 d D U P A 1
H11C H 0.363420 0.331479 0.478012 0.062 Uiso 0.563(8) 1 calc R U P A 1
H11D H 0.529304 0.442577 0.483299 0.062 Uiso 0.563(8) 1 calc R U P A 1
C12' C 0.499(2) 0.2460(19) 0.4646(4) 0.0518(14) Uani 0.563(8) 1 d D U P A 1
H12C H 0.539747 0.261327 0.446636 0.062 Uiso 0.563(8) 1 calc R U P A 1
H12D H 0.570906 0.252761 0.477232 0.062 Uiso 0.563(8) 1 calc R U P A 1
C13' C 0.373(2) 0.102(2) 0.4661(4) 0.0517(15) Uani 0.563(8) 1 d D U P A 1
H13C H 0.319293 0.077848 0.449341 0.062 Uiso 0.563(8) 1 calc R U P A 1
H13D H 0.309952 0.096738 0.480638 0.062 Uiso 0.563(8) 1 calc R U P A 1
C14' C 0.433(2) -0.001(2) 0.4714(5) 0.0518(19) Uani 0.563(8) 1 d D U P A 1
H14D H 0.356530 -0.098544 0.469311 0.078 Uiso 0.563(8) 1 calc R U P A 1
H14E H 0.470144 0.013665 0.489366 0.078 Uiso 0.563(8) 1 calc R U P A 1
H14F H 0.508010 0.019217 0.458733 0.078 Uiso 0.563(8) 1 calc R U P A 1
O6 O 0.4334(16) 0.5992(15) 0.4596(3) 0.0500(13) Uani 0.563(8) 1 d D U P A 1
C1' C 0.547(2) 0.728(2) 0.4535(5) 0.0501(15) Uani 0.563(8) 1 d D U P A 1
H1' H 0.600646 0.785663 0.467837 0.060 Uiso 0.563(8) 1 calc R U P A 1
C8A C 0.255(5) 0.552(5) 0.4026(8) 0.0489(12) Uani 0.437(8) 1 d D U P A 2
H8A H 0.169222 0.460621 0.407369 0.059 Uiso 0.437(8) 1 calc R U P A 2
C9A C 0.249(3) 0.671(3) 0.4173(6) 0.0487(12) Uani 0.437(8) 1 d D U P A 2
H9A H 0.265245 0.668247 0.436688 0.058 Uiso 0.437(8) 1 calc R U P A 2
C10A C 0.129(2) 0.698(3) 0.4118(5) 0.0485(13) Uani 0.437(8) 1 d D U P A 2
H10E H 0.146050 0.743746 0.394229 0.058 Uiso 0.437(8) 1 calc R U P A 2
H10F H 0.135362 0.768800 0.424848 0.058 Uiso 0.437(8) 1 calc R U P A 2
C11A C -0.037(3) 0.566(3) 0.4121(5) 0.0484(13) Uani 0.437(8) 1 d D U P A 2
H11E H -0.099578 0.585972 0.400943 0.058 Uiso 0.437(8) 1 calc R U P A 2
H11F H -0.044587 0.475826 0.406587 0.058 Uiso 0.437(8) 1 calc R U P A 2
C12A C -0.067(3) 0.569(3) 0.4419(5) 0.0484(14) Uani 0.437(8) 1 d D U P A 2
H12E H -0.158398 0.484555 0.446456 0.058 Uiso 0.437(8) 1 calc R U P A 2
H12F H 0.007670 0.564751 0.452328 0.058 Uiso 0.437(8) 1 calc R U P A 2
C13A C -0.071(4) 0.701(3) 0.4491(5) 0.0486(15) Uani 0.437(8) 1 d D U P A 2
H13E H -0.136227 0.710707 0.436770 0.058 Uiso 0.437(8) 1 calc R U P A 2
H13F H 0.024150 0.783841 0.446244 0.058 Uiso 0.437(8) 1 calc R U P A 2
C14A C -0.117(3) 0.708(3) 0.4774(5) 0.049(2) Uani 0.437(8) 1 d D U P A 2
H14G H -0.147968 0.777517 0.478427 0.073 Uiso 0.437(8) 1 calc R U P A 2
H14H H -0.037660 0.734423 0.489431 0.073 Uiso 0.437(8) 1 calc R U P A 2
H14I H -0.195348 0.614722 0.482413 0.073 Uiso 0.437(8) 1 calc R U P A 2
C8" C 0.387(5) 0.549(5) 0.4134(5) 0.0495(12) Uani 0.437(8) 1 d D U P A 2
H8" H 0.393512 0.471465 0.404057 0.059 Uiso 0.437(8) 1 calc R U P A 2
C9" C 0.369(3) 0.514(2) 0.4442(5) 0.0501(12) Uani 0.437(8) 1 d D U P A 2
H9" H 0.268669 0.440911 0.447601 0.060 Uiso 0.437(8) 1 calc R U P A 2
C10" C 0.460(3) 0.453(2) 0.4515(5) 0.0507(13) Uani 0.437(8) 1 d D U P A 2
H10G H 0.509706 0.498873 0.468132 0.061 Uiso 0.437(8) 1 calc R U P A 2
H10H H 0.533599 0.481221 0.437701 0.061 Uiso 0.437(8) 1 calc R U P A 2
C11" C 0.392(3) 0.295(2) 0.4553(5) 0.0514(13) Uani 0.437(8) 1 d D U P A 2
H11G H 0.384726 0.248030 0.438161 0.062 Uiso 0.437(8) 1 calc R U P A 2
H11H H 0.295983 0.256253 0.462688 0.062 Uiso 0.437(8) 1 calc R U P A 2
C12" C 0.492(3) 0.268(2) 0.4756(5) 0.0516(14) Uani 0.437(8) 1 d D U P A 2
H12G H 0.589203 0.331897 0.469241 0.062 Uiso 0.437(8) 1 calc R U P A 2
H12H H 0.484255 0.309059 0.492515 0.062 Uiso 0.437(8) 1 calc R U P A 2
C13" C 0.492(3) 0.137(2) 0.4835(5) 0.0520(15) Uani 0.437(8) 1 d D U P A 2
H13G H 0.481534 0.125126 0.502860 0.062 Uiso 0.437(8) 1 calc R U P A 2
H13H H 0.584075 0.145537 0.478638 0.062 Uiso 0.437(8) 1 calc R U P A 2
C14" C 0.370(3) 0.004(3) 0.4696(6) 0.053(2) Uani 0.437(8) 1 d D U P A 2
H14J H 0.286856 0.015105 0.468039 0.079 Uiso 0.437(8) 1 calc R U P A 2
H14K H 0.345667 -0.080624 0.480105 0.079 Uiso 0.437(8) 1 calc R U P A 2
H14L H 0.400346 -0.006767 0.451973 0.079 Uiso 0.437(8) 1 calc R U P A 2
O6A O 0.403(2) 0.6377(19) 0.4602(4) 0.0502(13) Uani 0.437(8) 1 d D U P A 2
C1" C 0.527(3) 0.755(3) 0.4534(7) 0.0501(15) Uani 0.437(8) 1 d D U P A 2
H1" H 0.573964 0.824562 0.466639 0.060 Uiso 0.437(8) 1 calc R U P A 2
C15 C 0.3775(10) 0.6302(11) 0.2899(2) 0.035(2) Uani 1 1 d . . . . .
H15A H 0.390345 0.717572 0.281457 0.042 Uiso 1 1 calc R U . . .
H15B H 0.309059 0.548666 0.279216 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5196(12) 0.6333(12) 0.29110(19) 0.038(2) Uani 1 1 d . . . . .
H16 H 0.502754 0.539304 0.297255 0.045 Uiso 1 1 calc R U . . .
C17 C 0.6205(11) 0.7478(10) 0.3105(2) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.6664(12) 0.8971(11) 0.3019(2) 0.047(3) Uani 1 1 d . . . . .
H18A H 0.718739 0.917414 0.285275 0.070 Uiso 1 1 calc R U . . .
H18B H 0.727058 0.963443 0.315487 0.070 Uiso 1 1 calc R U . . .
H18C H 0.583037 0.907073 0.299364 0.070 Uiso 1 1 calc R U . . .
C19 C 0.7524(12) 0.7335(14) 0.3152(2) 0.050(3) Uani 1 1 d . . . . .
H19A H 0.802017 0.746009 0.298450 0.076 Uiso 1 1 calc R U . . .
H19B H 0.723452 0.639794 0.322368 0.076 Uiso 1 1 calc R U . . .
H19C H 0.815312 0.805819 0.327757 0.076 Uiso 1 1 calc R U . . .
C2' C 0.5873(14) 0.7799(12) 0.4295(2) 0.046(3) Uani 1 1 d . . . . .
C3' C 0.7175(11) 0.9241(10) 0.42502(19) 0.037(2) Uani 1 1 d . . . . .
H3' H 0.686277 0.992971 0.420347 0.045 Uiso 1 1 calc R U . . .
C4' C 0.8169(11) 0.9287(9) 0.40399(19) 0.034(2) Uani 1 1 d . . . . .
C5' C 0.7685(12) 0.8031(12) 0.3861(2) 0.043(3) Uani 1 1 d . . . . .
H5' H 0.844081 0.787310 0.378658 0.051 Uiso 1 1 calc R U . . .
C6' C 0.6307(13) 0.6765(11) 0.3903(2) 0.043(3) Uani 1 1 d . . . . .
C7' C 0.5178(10) 0.6936(10) 0.4052(2) 0.034(2) Uani 1 1 d . . . . .
C15' C 0.9687(11) 1.0258(11) 0.4095(2) 0.043(3) Uani 1 1 d . . . . .
H15C H 1.022614 1.053537 0.392810 0.052 Uiso 1 1 calc R U . . .
H15D H 1.005989 0.977770 0.420742 0.052 Uiso 1 1 calc R U . . .
C16' C 0.9857(12) 1.1537(11) 0.4233(2) 0.043(3) Uani 1 1 d . . . . .
H16' H 1.088048 1.221561 0.426426 0.051 Uiso 1 1 calc R U . . .
C17' C 0.9067(13) 1.1120(10) 0.4499(2) 0.045(3) Uani 1 1 d . . . . .
C18' C 0.8483(15) 1.2060(11) 0.4581(2) 0.056(3) Uani 1 1 d . . . . .
H18D H 0.923191 1.304992 0.457219 0.084 Uiso 1 1 calc R U . . .
H18E H 0.812721 1.183131 0.476271 0.084 Uiso 1 1 calc R U . . .
H18F H 0.771156 1.190581 0.446282 0.084 Uiso 1 1 calc R U . . .
C19' C 1.0020(15) 1.1088(14) 0.4712(2) 0.067(4) Uani 1 1 d . . . . .
H19D H 1.036024 1.044899 0.465844 0.100 Uiso 1 1 calc R U . . .
H19E H 0.949236 1.075490 0.487711 0.100 Uiso 1 1 calc R U . . .
H19F H 1.082595 1.203945 0.473682 0.100 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
C9 O1 C1 113.2(12) . . ?
C1 O1 C9A 113.7(13) . . ?
C3 O2 C17 115.3(7) . . ?
C5 O3 C4 62.3(7) . . ?
C16 O5 H5A 109.5 . . ?
C3' O7 C17' 114.2(8) . . ?
C5' O8 C4' 62.3(6) . . ?
C16' O10 H10 109.5 . . ?
O1 C1 C2 107.8(9) . . ?
O1 C1 C7' 108.3(8) . . ?
C2 C1 C7' 108.2(8) . . ?
O1 C1 H1 110.8 . . ?
C2 C1 H1 110.8 . . ?
C7' C1 H1 110.8 . . ?
C7 C2 C3 125.9(10) . . ?
C7 C2 C1 113.2(9) . . ?
C3 C2 C1 120.7(9) . . ?
O2 C3 C4 109.6(8) . . ?
O2 C3 C2 105.0(8) . . ?
C4 C3 C2 115.2(10) . . ?
O2 C3 H3 109.0 . . ?
C4 C3 H3 109.0 . . ?
C2 C3 H3 109.0 . . ?
O3 C4 C15 114.0(9) . . ?
O3 C4 C3 114.0(9) . . ?
C15 C4 C3 117.5(10) . . ?
O3 C4 C5 58.4(7) . . ?
C15 C4 C5 119.8(10) . . ?
C3 C4 C5 118.5(9) . . ?
O3 C5 C4 59.4(7) . . ?
O3 C5 C6 113.4(9) . . ?
C4 C5 C6 120.3(9) . . ?
O3 C5 H5 116.9 . . ?
C4 C5 H5 116.9 . . ?
C6 C5 H5 116.9 . . ?
O4 C6 C7 124.0(9) . . ?
O4 C6 C5 119.5(9) . . ?
C7 C6 C5 116.1(8) . . ?
C2 C7 C6 122.4(9) . . ?
C2 C7 C8A 113(2) . . ?
C6 C7 C8A 124(2) . . ?
C2 C7 C8 115.6(16) . . ?
C6 C7 C8 121.5(15) . . ?
C9 C8 C7 101(2) . . ?
C9 C8 C8' 112(2) . . ?
C7 C8 C8' 99(2) . . ?
C9 C8 H8 114.2 . . ?
C7 C8 H8 114.2 . . ?
C8' C8 H8 114.2 . . ?
O1 C9 C8 112(2) . . ?
O1 C9 C10 114.1(16) . . ?
C8 C9 C10 113.2(18) . . ?
O1 C9 H9 105.6 . . ?
C8 C9 H9 105.6 . . ?
C10 C9 H9 105.6 . . ?
C9 C10 C11 92.6(14) . . ?
C9 C10 H10A 113.2 . . ?
C11 C10 H10A 113.2 . . ?
C9 C10 H10B 113.2 . . ?
C11 C10 H10B 113.2 . . ?
H10A C10 H10B 110.5 . . ?
C12 C11 C10 102.9(15) . . ?
C12 C11 H11A 111.2 . . ?
C10 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
C10 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
C11 C12 C13 115.3(19) . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 C14 116.7(18) . . ?
C12 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7' C8' C8 115(2) . . ?
C7' C8' C9' 113(2) . . ?
C8 C8' C9' 115(2) . . ?
C7' C8' H8' 103.8 . . ?
C8 C8' H8' 103.8 . . ?
C9' C8' H8' 103.8 . . ?
O6 C9' C10' 108.7(16) . . ?
O6 C9' C8' 112.3(18) . . ?
C10' C9' C8' 118.1(17) . . ?
O6 C9' H9' 105.6 . . ?
C10' C9' H9' 105.6 . . ?
C8' C9' H9' 105.6 . . ?
C9' C10' C11' 107.4(16) . . ?
C9' C10' H10C 110.2 . . ?
C11' C10' H10C 110.2 . . ?
C9' C10' H10D 110.2 . . ?
C11' C10' H10D 110.2 . . ?
H10C C10' H10D 108.5 . . ?
C10' C11' C12' 94.5(14) . . ?
C10' C11' H11C 112.8 . . ?
C12' C11' H11C 112.8 . . ?
C10' C11' H11D 112.8 . . ?
C12' C11' H11D 112.8 . . ?
H11C C11' H11D 110.3 . . ?
C13' C12' C11' 112.2(17) . . ?
C13' C12' H12C 109.2 . . ?
C11' C12' H12C 109.2 . . ?
C13' C12' H12D 109.2 . . ?
C11' C12' H12D 109.2 . . ?
H12C C12' H12D 107.9 . . ?
C12' C13' C14' 105.5(16) . . ?
C12' C13' H13C 110.6 . . ?
C14' C13' H13C 110.6 . . ?
C12' C13' H13D 110.6 . . ?
C14' C13' H13D 110.6 . . ?
H13C C13' H13D 108.8 . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C1' O6 C9' 114.4(16) . . ?
C2' C1' O6 126(2) . . ?
C2' C1' H1' 117.1 . . ?
O6 C1' H1' 117.1 . . ?
C7 C8A C9A 116(3) . . ?
C7 C8A C8" 109(3) . . ?
C9A C8A C8" 107(2) . . ?
C7 C8A H8A 108.2 . . ?
C9A C8A H8A 108.2 . . ?
C8" C8A H8A 108.2 . . ?
C10A C9A C8A 119(2) . . ?
C10A C9A O1 98.3(19) . . ?
C8A C9A O1 102(3) . . ?
C10A C9A H9A 111.8 . . ?
C8A C9A H9A 111.8 . . ?
O1 C9A H9A 111.8 . . ?
C9A C10A C11A 120(2) . . ?
C9A C10A H10E 107.3 . . ?
C11A C10A H10E 107.3 . . ?
C9A C10A H10F 107.3 . . ?
C11A C10A H10F 107.3 . . ?
H10E C10A H10F 106.9 . . ?
C12A C11A C10A 98.1(18) . . ?
C12A C11A H11E 112.2 . . ?
C10A C11A H11E 112.2 . . ?
C12A C11A H11F 112.2 . . ?
C10A C11A H11F 112.2 . . ?
H11E C11A H11F 109.8 . . ?
C13A C12A C11A 111(2) . . ?
C13A C12A H12E 109.5 . . ?
C11A C12A H12E 109.5 . . ?
C13A C12A H12F 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12E C12A H12F 108.1 . . ?
C12A C13A C14A 116(2) . . ?
C12A C13A H13E 108.4 . . ?
C14A C13A H13E 108.4 . . ?
C12A C13A H13F 108.4 . . ?
C14A C13A H13F 108.4 . . ?
H13E C13A H13F 107.4 . . ?
C13A C14A H14G 109.5 . . ?
C13A C14A H14H 109.5 . . ?
H14G C14A H14H 109.5 . . ?
C13A C14A H14I 109.5 . . ?
H14G C14A H14I 109.5 . . ?
H14H C14A H14I 109.5 . . ?
C8A C8" C7' 106(3) . . ?
C8A C8" C9" 110(2) . . ?
C7' C8" C9" 116(3) . . ?
C8A C8" H8" 108.3 . . ?
C7' C8" H8" 108.3 . . ?
C9" C8" H8" 108.3 . . ?
O6A C9" C10" 111.0(19) . . ?
O6A C9" C8" 112(2) . . ?
C10" C9" C8" 109(2) . . ?
O6A C9" H9" 108.3 . . ?
C10" C9" H9" 108.3 . . ?
C8" C9" H9" 108.3 . . ?
C9" C10" C11" 119(2) . . ?
C9" C10" H10G 107.6 . . ?
C11" C10" H10G 107.6 . . ?
C9" C10" H10H 107.6 . . ?
C11" C10" H10H 107.6 . . ?
H10G C10" H10H 107.1 . . ?
C10" C11" C12" 106.9(18) . . ?
C10" C11" H11G 110.3 . . ?
C12" C11" H11G 110.3 . . ?
C10" C11" H11H 110.3 . . ?
C12" C11" H11H 110.3 . . ?
H11G C11" H11H 108.6 . . ?
C13" C12" C11" 132(2) . . ?
C13" C12" H12G 104.3 . . ?
C11" C12" H12G 104.3 . . ?
C13" C12" H12H 104.3 . . ?
C11" C12" H12H 104.3 . . ?
H12G C12" H12H 105.6 . . ?
C12" C13" C14" 111(2) . . ?
C12" C13" H13G 109.4 . . ?
C14" C13" H13G 109.4 . . ?
C12" C13" H13H 109.4 . . ?
C14" C13" H13H 109.4 . . ?
H13G C13" H13H 108.0 . . ?
C13" C14" H14J 109.5 . . ?
C13" C14" H14K 109.5 . . ?
H14J C14" H14K 109.5 . . ?
C13" C14" H14L 109.5 . . ?
H14J C14" H14L 109.5 . . ?
H14K C14" H14L 109.5 . . ?
C1" O6A C9" 113.9(19) . . ?
C2' C1" O6A 125(3) . . ?
C2' C1" H1" 117.5 . . ?
O6A C1" H1" 117.5 . . ?
C4 C15 C16 108.5(8) . . ?
C4 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
C4 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
O5 C16 C15 108.0(8) . . ?
O5 C16 C17 111.3(9) . . ?
C15 C16 C17 110.4(8) . . ?
O5 C16 H16 109.0 . . ?
C15 C16 H16 109.0 . . ?
C17 C16 H16 109.0 . . ?
O2 C17 C18 112.1(8) . . ?
O2 C17 C16 107.2(8) . . ?
C18 C17 C16 114.2(9) . . ?
O2 C17 C19 103.4(8) . . ?
C18 C17 C19 109.3(9) . . ?
C16 C17 C19 110.0(9) . . ?
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 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1' C2' C7' 121.8(13) . . ?
C1" C2' C7' 124.6(16) . . ?
C1' C2' C3' 121.4(13) . . ?
C1" C2' C3' 117.0(14) . . ?
C7' C2' C3' 116.5(9) . . ?
O7 C3' C4' 107.9(9) . . ?
O7 C3' C2' 107.5(8) . . ?
C4' C3' C2' 115.2(9) . . ?
O7 C3' H3' 108.7 . . ?
C4' C3' H3' 108.7 . . ?
C2' C3' H3' 108.7 . . ?
O8 C4' C15' 117.1(9) . . ?
O8 C4' C5' 58.4(6) . . ?
C15' C4' C5' 121.7(10) . . ?
O8 C4' C3' 113.7(9) . . ?
C15' C4' C3' 114.9(9) . . ?
C5' C4' C3' 118.5(9) . . ?
O8 C5' C6' 116.9(10) . . ?
O8 C5' C4' 59.3(6) . . ?
C6' C5' C4' 120.1(10) . . ?
O8 C5' H5' 116.2 . . ?
C6' C5' H5' 116.2 . . ?
C4' C5' H5' 116.2 . . ?
O9 C6' C5' 119.4(12) . . ?
O9 C6' C7' 122.4(11) . . ?
C5' C6' C7' 117.8(9) . . ?
C8' C7' C2' 113.5(12) . . ?
C8' C7' C6' 112.4(13) . . ?
C2' C7' C6' 106.9(9) . . ?
C2' C7' C8" 109.7(14) . . ?
C6' C7' C8" 112.9(15) . . ?
C8' C7' C1 104.4(11) . . ?
C2' C7' C1 108.3(8) . . ?
C6' C7' C1 111.3(8) . . ?
C8" C7' C1 107.6(12) . . ?
C4' C15' C16' 109.3(9) . . ?
C4' C15' H15C 109.8 . . ?
C16' C15' H15C 109.8 . . ?
C4' C15' H15D 109.8 . . ?
C16' C15' H15D 109.8 . . ?
H15C C15' H15D 108.3 . . ?
O10 C16' C15' 109.3(9) . . ?
O10 C16' C17' 108.2(9) . . ?
C15' C16' C17' 110.1(9) . . ?
O10 C16' H16' 109.7 . . ?
C15' C16' H16' 109.7 . . ?
C17' C16' H16' 109.7 . . ?
O7 C17' C19' 101.8(9) . . ?
O7 C17' C18' 109.4(10) . . ?
C19' C17' C18' 110.4(10) . . ?
O7 C17' C16' 111.0(9) . . ?
C19' C17' C16' 109.8(11) . . ?
C18' C17' C16' 113.8(9) . . ?
C17' C18' H18D 109.5 . . ?
C17' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17' C19' H19D 109.5 . . ?
C17' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 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
O1 C9 1.42(2) . ?
O1 C1 1.455(11) . ?
O1 C9A 1.54(3) . ?
O2 C3 1.419(12) . ?
O2 C17 1.452(11) . ?
O3 C5 1.451(14) . ?
O3 C4 1.467(13) . ?
O4 C6 1.226(11) . ?
O5 C16 1.427(11) . ?
O5 H5A 0.77(14) . ?
O7 C3' 1.439(12) . ?
O7 C17' 1.442(12) . ?
O8 C5' 1.448(13) . ?
O8 C4' 1.462(12) . ?
O9 C6' 1.208(13) . ?
O10 C16' 1.449(13) . ?
O10 H10 0.80(13) . ?
C1 C2 1.514(14) . ?
C1 C7' 1.586(14) . ?
C1 H1 1.0000 . ?
C2 C7 1.313(14) . ?
C2 C3 1.508(14) . ?
C3 C4 1.486(15) . ?
C3 H3 1.0000 . ?
C4 C15 1.484(15) . ?
C4 C5 1.509(16) . ?
C5 C6 1.514(14) . ?
C5 H5 1.0000 . ?
C6 C7 1.466(13) . ?
C7 C8A 1.48(4) . ?
C7 C8 1.55(4) . ?
C8 C9 1.53(2) . ?
C8 C8' 1.56(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.60(2) . ?
C9 H9 1.0000 . ?
C10 C11 1.71(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.48(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.51(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.53(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C8' C7' 1.50(4) . ?
C8' C9' 1.57(2) . ?
C8' H8' 1.0000 . ?
C9' O6 1.45(2) . ?
C9' C10' 1.49(2) . ?
C9' H9' 1.0000 . ?
C10' C11' 1.58(2) . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11' C12' 1.64(2) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13' 1.49(2) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' C14' 1.58(2) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
O6 C1' 1.368(19) . ?
C1' C2' 1.32(3) . ?
C1' H1' 0.9500 . ?
C8A C9A 1.53(2) . ?
C8A C8" 1.56(2) . ?
C8A H8A 1.0000 . ?
C9A C10A 1.52(2) . ?
C9A H9A 1.0000 . ?
C10A C11A 1.66(2) . ?
C10A H10E 0.9900 . ?
C10A H10F 0.9900 . ?
C11A C12A 1.55(2) . ?
C11A H11E 0.9900 . ?
C11A H11F 0.9900 . ?
C12A C13A 1.52(3) . ?
C12A H12E 0.9900 . ?
C12A H12F 0.9900 . ?
C13A C14A 1.53(2) . ?
C13A H13E 0.9900 . ?
C13A H13F 0.9900 . ?
C14A H14G 0.9800 . ?
C14A H14H 0.9800 . ?
C14A H14I 0.9800 . ?
C8" C7' 1.57(5) . ?
C8" C9" 1.60(2) . ?
C8" H8" 1.0000 . ?
C9" O6A 1.46(2) . ?
C9" C10" 1.50(3) . ?
C9" H9" 1.0000 . ?
C10" C11" 1.52(2) . ?
C10" H10G 0.9900 . ?
C10" H10H 0.9900 . ?
C11" C12" 1.63(3) . ?
C11" H11G 0.9900 . ?
C11" H11H 0.9900 . ?
C12" C13" 1.49(3) . ?
C12" H12G 0.9900 . ?
C12" H12H 0.9900 . ?
C13" C14" 1.57(3) . ?
C13" H13G 0.9900 . ?
C13" H13H 0.9900 . ?
C14" H14J 0.9800 . ?
C14" H14K 0.9800 . ?
C14" H14L 0.9800 . ?
O6A C1" 1.37(2) . ?
C1" C2' 1.34(3) . ?
C1" H1" 0.9500 . ?
C15 C16 1.541(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.541(15) . ?
C16 H16 1.0000 . ?
C17 C18 1.515(14) . ?
C17 C19 1.546(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C2' C7' 1.507(14) . ?
C2' C3' 1.525(15) . ?
C3' C4' 1.506(15) . ?
C3' H3' 1.0000 . ?
C4' C15' 1.485(14) . ?
C4' C5' 1.505(14) . ?
C5' C6' 1.466(16) . ?
C5' H5' 1.0000 . ?
C6' C7' 1.536(15) . ?
C15' C16' 1.491(15) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' C17' 1.540(16) . ?
C16' H16' 1.0000 . ?
C17' C19' 1.512(16) . ?
C17' C18' 1.517(17) . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O1 0.77 2.05 2.798(10) 162.3 6_655 yes
O10 H10 O4 0.80 1.98 2.781(11) 177.1 1_665 yes
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
C9 O1 C1 C2 50.1(14) . . . . ?
C9A O1 C1 C2 63.1(15) . . . . ?
C9 O1 C1 C7' -66.8(13) . . . . ?
C9A O1 C1 C7' -53.8(15) . . . . ?
O1 C1 C2 C7 -55.8(11) . . . . ?
C7' C1 C2 C7 61.2(11) . . . . ?
O1 C1 C2 C3 129.4(9) . . . . ?
C7' C1 C2 C3 -113.7(10) . . . . ?
C17 O2 C3 C4 56.1(11) . . . . ?
C17 O2 C3 C2 -179.7(8) . . . . ?
C7 C2 C3 O2 -111.2(11) . . . . ?
C1 C2 C3 O2 63.0(11) . . . . ?
C7 C2 C3 C4 9.4(15) . . . . ?
C1 C2 C3 C4 -176.5(9) . . . . ?
C5 O3 C4 C15 111.4(11) . . . . ?
C5 O3 C4 C3 -109.9(10) . . . . ?
O2 C3 C4 O3 173.6(8) . . . . ?
C2 C3 C4 O3 55.6(12) . . . . ?
O2 C3 C4 C15 -49.2(12) . . . . ?
C2 C3 C4 C15 -167.2(9) . . . . ?
O2 C3 C4 C5 107.9(11) . . . . ?
C2 C3 C4 C5 -10.1(14) . . . . ?
C4 O3 C5 C6 112.5(10) . . . . ?
C15 C4 C5 O3 -101.4(11) . . . . ?
C3 C4 C5 O3 102.0(11) . . . . ?
O3 C4 C5 C6 -100.9(11) . . . . ?
C15 C4 C5 C6 157.7(10) . . . . ?
C3 C4 C5 C6 1.2(16) . . . . ?
O3 C5 C6 O4 129.1(10) . . . . ?
C4 C5 C6 O4 -163.8(10) . . . . ?
O3 C5 C6 C7 -57.5(12) . . . . ?
C4 C5 C6 C7 9.6(15) . . . . ?
C3 C2 C7 C6 1.8(16) . . . . ?
C1 C2 C7 C6 -172.7(9) . . . . ?
C3 C2 C7 C8A 172.5(15) . . . . ?
C1 C2 C7 C8A -2.0(17) . . . . ?
C3 C2 C7 C8 173.7(13) . . . . ?
C1 C2 C7 C8 -0.8(15) . . . . ?
O4 C6 C7 C2 161.8(10) . . . . ?
C5 C6 C7 C2 -11.3(14) . . . . ?
O4 C6 C7 C8A -8(2) . . . . ?
C5 C6 C7 C8A 179.1(16) . . . . ?
O4 C6 C7 C8 -9.7(18) . . . . ?
C5 C6 C7 C8 177.3(13) . . . . ?
C2 C7 C8 C9 57(2) . . . . ?
C6 C7 C8 C9 -131.2(16) . . . . ?
C2 C7 C8 C8' -58(2) . . . . ?
C6 C7 C8 C8' 113.6(18) . . . . ?
C1 O1 C9 C8 9(2) . . . . ?
C1 O1 C9 C10 -121.3(16) . . . . ?
C7 C8 C9 O1 -60(2) . . . . ?
C8' C8 C9 O1 45(3) . . . . ?
C7 C8 C9 C10 70(2) . . . . ?
C8' C8 C9 C10 175.4(19) . . . . ?
O1 C9 C10 C11 -155.4(18) . . . . ?
C8 C9 C10 C11 75(2) . . . . ?
C9 C10 C11 C12 158.2(17) . . . . ?
C10 C11 C12 C13 -91(2) . . . . ?
C11 C12 C13 C14 -82(3) . . . . ?
C9 C8 C8' C7' -42(3) . . . . ?
C7 C8 C8' C7' 64(2) . . . . ?
C9 C8 C8' C9' 92(3) . . . . ?
C7 C8 C8' C9' -162(2) . . . . ?
C7' C8' C9' O6 48(2) . . . . ?
C8 C8' C9' O6 -87(3) . . . . ?
C7' C8' C9' C10' -80(3) . . . . ?
C8 C8' C9' C10' 145(2) . . . . ?
O6 C9' C10' C11' 52(2) . . . . ?
C8' C9' C10' C11' -179(2) . . . . ?
C9' C10' C11' C12' 156.8(17) . . . . ?
C10' C11' C12' C13' -108(2) . . . . ?
C11' C12' C13' C14' -156.7(16) . . . . ?
C10' C9' O6 C1' 87(2) . . . . ?
C8' C9' O6 C1' -46(3) . . . . ?
C9' O6 C1' C2' 26(3) . . . . ?
C2 C7 C8A C9A 58(3) . . . . ?
C6 C7 C8A C9A -131(2) . . . . ?
C2 C7 C8A C8" -62(3) . . . . ?
C6 C7 C8A C8" 108(3) . . . . ?
C7 C8A C9A C10A 60(4) . . . . ?
C8" C8A C9A C10A -178(3) . . . . ?
C7 C8A C9A O1 -47(3) . . . . ?
C8" C8A C9A O1 75(3) . . . . ?
C1 O1 C9A C10A -135.4(15) . . . . ?
C1 O1 C9A C8A -13(2) . . . . ?
C8A C9A C10A C11A 49(4) . . . . ?
O1 C9A C10A C11A 159(2) . . . . ?
C9A C10A C11A C12A 88(3) . . . . ?
C10A C11A C12A C13A 68(3) . . . . ?
C11A C12A C13A C14A 173(3) . . . . ?
C7 C8A C8" C7' 62(3) . . . . ?
C9A C8A C8" C7' -64(3) . . . . ?
C7 C8A C8" C9" -172(3) . . . . ?
C9A C8A C8" C9" 62(4) . . . . ?
C8A C8" C9" O6A -80(3) . . . . ?
C7' C8" C9" O6A 40(3) . . . . ?
C8A C8" C9" C10" 157(3) . . . . ?
C7' C8" C9" C10" -83(3) . . . . ?
O6A C9" C10" C11" 134(2) . . . . ?
C8" C9" C10" C11" -102(3) . . . . ?
C9" C10" C11" C12" -154(2) . . . . ?
C10" C11" C12" C13" -169(3) . . . . ?
C11" C12" C13" C14" -2(4) . . . . ?
C10" C9" O6A C1" 74(3) . . . . ?
C8" C9" O6A C1" -48(3) . . . . ?
C9" O6A C1" C2' 25(4) . . . . ?
O3 C4 C15 C16 -174.3(9) . . . . ?
C3 C4 C15 C16 48.5(12) . . . . ?
C5 C4 C15 C16 -108.3(11) . . . . ?
C4 C15 C16 O5 -174.2(9) . . . . ?
C4 C15 C16 C17 -52.2(11) . . . . ?
C3 O2 C17 C18 63.8(11) . . . . ?
C3 O2 C17 C16 -62.3(10) . . . . ?
C3 O2 C17 C19 -178.5(9) . . . . ?
O5 C16 C17 O2 178.7(7) . . . . ?
C15 C16 C17 O2 58.7(10) . . . . ?
O5 C16 C17 C18 53.8(11) . . . . ?
C15 C16 C17 C18 -66.2(11) . . . . ?
O5 C16 C17 C19 -69.5(10) . . . . ?
C15 C16 C17 C19 170.5(8) . . . . ?
O6 C1' C2' C7' -5(3) . . . . ?
O6 C1' C2' C3' -178.6(18) . . . . ?
O6A C1" C2' C7' 10(4) . . . . ?
O6A C1" C2' C3' 174(2) . . . . ?
C17' O7 C3' C4' 65.6(11) . . . . ?
C17' O7 C3' C2' -169.6(9) . . . . ?
C1' C2' C3' O7 13(2) . . . . ?
C1" C2' C3' O7 34(2) . . . . ?
C7' C2' C3' O7 -160.6(9) . . . . ?
C1' C2' C3' C4' 133.1(16) . . . . ?
C1" C2' C3' C4' 154.5(18) . . . . ?
C7' C2' C3' C4' -40.4(15) . . . . ?
C5' O8 C4' C15' 112.3(10) . . . . ?
C5' O8 C4' C3' -110.0(9) . . . . ?
O7 C3' C4' O8 -162.9(7) . . . . ?
C2' C3' C4' O8 77.0(11) . . . . ?
O7 C3' C4' C15' -24.2(11) . . . . ?
C2' C3' C4' C15' -144.3(10) . . . . ?
O7 C3' C4' C5' 131.5(9) . . . . ?
C2' C3' C4' C5' 11.4(14) . . . . ?
C4' O8 C5' C6' 110.6(11) . . . . ?
C15' C4' C5' O8 -104.4(10) . . . . ?
C3' C4' C5' O8 101.7(10) . . . . ?
O8 C4' C5' C6' -105.3(12) . . . . ?
C15' C4' C5' C6' 150.3(10) . . . . ?
C3' C4' C5' C6' -3.7(15) . . . . ?
O8 C5' C6' O9 141.8(10) . . . . ?
C4' C5' C6' O9 -149.7(10) . . . . ?
O8 C5' C6' C7' -45.0(13) . . . . ?
C4' C5' C6' C7' 23.4(15) . . . . ?
C8 C8' C7' C2' 106.7(19) . . . . ?
C9' C8' C7' C2' -29(2) . . . . ?
C8 C8' C7' C6' -131.8(18) . . . . ?
C9' C8' C7' C6' 92.9(19) . . . . ?
C8 C8' C7' C1 -11(2) . . . . ?
C9' C8' C7' C1 -146.4(16) . . . . ?
C1' C2' C7' C8' 8(2) . . . . ?
C3' C2' C7' C8' -178.7(14) . . . . ?
C1' C2' C7' C6' -116.7(17) . . . . ?
C1" C2' C7' C6' -139.4(19) . . . . ?
C3' C2' C7' C6' 56.8(13) . . . . ?
C1" C2' C7' C8" -17(2) . . . . ?
C3' C2' C7' C8" 179.5(15) . . . . ?
C1' C2' C7' C1 123.3(17) . . . . ?
C1" C2' C7' C1 101(2) . . . . ?
C3' C2' C7' C1 -63.2(13) . . . . ?
O9 C6' C7' C8' -0.2(16) . . . . ?
C5' C6' C7' C8' -173.1(12) . . . . ?
O9 C6' C7' C2' 125.0(11) . . . . ?
C5' C6' C7' C2' -47.9(12) . . . . ?
O9 C6' C7' C8" 4.3(18) . . . . ?
C5' C6' C7' C8" -168.7(14) . . . . ?
O9 C6' C7' C1 -116.9(11) . . . . ?
C5' C6' C7' C1 70.2(12) . . . . ?
C8A C8" C7' C2' 114(2) . . . . ?
C9" C8" C7' C2' -9(3) . . . . ?
C8A C8" C7' C6' -127.3(19) . . . . ?
C9" C8" C7' C6' 110(2) . . . . ?
C8A C8" C7' C1 -4(2) . . . . ?
C9" C8" C7' C1 -126.4(19) . . . . ?
O1 C1 C7' C8' 65.5(14) . . . . ?
C2 C1 C7' C8' -51.1(14) . . . . ?
O1 C1 C7' C2' -55.7(11) . . . . ?
C2 C1 C7' C2' -172.3(9) . . . . ?
O1 C1 C7' C6' -173.0(8) . . . . ?
C2 C1 C7' C6' 70.4(10) . . . . ?
O1 C1 C7' C8" 62.8(16) . . . . ?
C2 C1 C7' C8" -53.8(16) . . . . ?
O8 C4' C15' C16' 101.0(10) . . . . ?
C5' C4' C15' C16' 169.0(9) . . . . ?
C3' C4' C15' C16' -36.2(12) . . . . ?
C4' C15' C16' O10 -57.1(11) . . . . ?
C4' C15' C16' C17' 61.6(12) . . . . ?
C3' O7 C17' C19' -156.5(10) . . . . ?
C3' O7 C17' C18' 86.6(11) . . . . ?
C3' O7 C17' C16' -39.8(13) . . . . ?
O10 C16' C17' O7 95.0(10) . . . . ?
C15' C16' C17' O7 -24.4(13) . . . . ?
O10 C16' C17' C19' -153.2(9) . . . . ?
C15' C16' C17' C19' 87.4(11) . . . . ?
O10 C16' C17' C18' -28.9(12) . . . . ?
C15' C16' C17' C18' -148.3(10) . . . . ?
