#------------------------------------------------------------------------------
#$Date: 2020-08-04 05:17:49 +0300 (Tue, 04 Aug 2020) $
#$Revision: 254778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/85/1558568.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_1558568
loop_
_publ_author_name
'Pederson, Petra J.'
'Cai, Shengxin'
'Carver, Chase'
'Powell, Douglas R.'
'Risinger, April L.'
'Grkovic, Tanja'
'O'Keefe, Barry R'
'Mooberry, Susan L.'
'Cichewicz, Robert H.'
_publ_section_title
;
 Triple-Negative Breast Cancer Cells Exhibit Differential Sensitivity to
 Cardenolides from Calotropis gigantea.
;
_journal_issue                   7
_journal_name_full               'Journal of natural products'
_journal_page_first              2269
_journal_page_last               2280
_journal_paper_doi               10.1021/acs.jnatprod.0c00423
_journal_volume                  83
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29 H40 O10'
_chemical_formula_sum            'C29 H40 O10'
_chemical_formula_weight         548.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5716(3)
_cell_length_b                   30.3441(7)
_cell_length_c                   12.1350(3)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.20
_cell_measurement_theta_min      2.28
_cell_volume                     5365.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Mercury (CCDC, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50626
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.205
_diffrn_reflns_theta_min         2.184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.974
_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    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
; 
 Flack x determined using 5437 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
 
 Hooft y      = 0.2(2)
 P2(true)     = 0.997
 P3(true)     = 0.695
 P3(rac-twin) = 0.303
 P3(false)    = 0.002
;
_refine_ls_abs_structure_Flack   -0.2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         14462
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0398
_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)+(0.0550P)²+1.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1041
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                13262
_reflns_number_total             14462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np0c00423_si_007.cif
_cod_data_source_block           compound_8
_cod_depositor_comments
'Adding full bibliography for 1558566--1558571.cif.'
_cod_database_code               1558568
_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   0.974
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.80698(10) 0.42062(5) 0.95812(12) 0.0158(3) Uani 1 1 d . . . . .
O2A O 0.93432(10) 0.44335(5) 1.12410(11) 0.0147(3) Uani 1 1 d . . . . .
O3A O 0.57978(10) 0.68262(5) 1.07405(11) 0.0127(3) Uani 1 1 d . . . . .
H3AO H 0.6268(18) 0.7010(9) 1.078(2) 0.015 Uiso 1 1 d . U . . .
O4A O 0.60503(12) 0.47748(5) 1.15867(14) 0.0260(4) Uani 1 1 d . . . . .
O5A O 0.34367(11) 0.76481(5) 0.96219(14) 0.0221(3) Uani 1 1 d . . . . .
O6A O 0.20338(11) 0.75029(5) 0.89835(15) 0.0256(4) Uani 1 1 d . . . . .
O7A O 1.00873(10) 0.42424(5) 0.96650(11) 0.0161(3) Uani 1 1 d . . . . .
O8A O 0.81482(11) 0.36781(5) 1.09409(14) 0.0221(3) Uani 1 1 d . . . . .
H8AO H 0.8299(19) 0.3412(10) 1.090(2) 0.026 Uiso 1 1 d . U . . .
O9A O 0.91682(12) 0.31568(5) 0.97273(14) 0.0237(3) Uani 1 1 d . . . . .
H9AO H 0.894(2) 0.2942(10) 0.939(2) 0.028 Uiso 1 1 d . U . . .
O10A O 0.98836(12) 0.33488(5) 0.76793(13) 0.0239(3) Uani 1 1 d . . . . .
H10A H 0.953(2) 0.3314(10) 0.710(2) 0.029 Uiso 1 1 d . U . . .
C1A C 0.72505(13) 0.48929(6) 0.98230(16) 0.0134(4) Uani 1 1 d . . . . .
H1AA H 0.666776 0.475055 0.960148 0.016 Uiso 1 1 calc R U . . .
H1AB H 0.755232 0.500588 0.914882 0.016 Uiso 1 1 calc R U . . .
C2A C 0.78699(13) 0.45521(6) 1.03661(16) 0.0137(4) Uani 1 1 d . . . . .
H2A H 0.754437 0.442210 1.101462 0.016 Uiso 1 1 calc R U . . .
C3A C 0.87566(13) 0.47636(6) 1.07529(16) 0.0130(4) Uani 1 1 d . . . . .
H3A H 0.907669 0.490354 1.011352 0.016 Uiso 1 1 calc R U . . .
C4A C 0.85411(13) 0.51102(7) 1.16138(16) 0.0138(4) Uani 1 1 d . . . . .
H4AA H 0.911721 0.523924 1.190179 0.017 Uiso 1 1 calc R U . . .
H4AB H 0.820363 0.497538 1.223640 0.017 Uiso 1 1 calc R U . . .
C5A C 0.79568(13) 0.54681(6) 1.10779(15) 0.0121(3) Uani 1 1 d . . . . .
H5A H 0.831565 0.557416 1.042750 0.015 Uiso 1 1 calc R U . . .
C6A C 0.78198(14) 0.58714(7) 1.18176(16) 0.0145(4) Uani 1 1 d . . . . .
H6AA H 0.743883 0.578989 1.246156 0.017 Uiso 1 1 calc R U . . .
H6AB H 0.842205 0.597537 1.209165 0.017 Uiso 1 1 calc R U . . .
C7A C 0.73515(13) 0.62389(6) 1.11747(16) 0.0147(4) Uani 1 1 d . . . . .
H7AA H 0.776761 0.634182 1.058343 0.018 Uiso 1 1 calc R U . . .
H7AB H 0.723426 0.649044 1.167486 0.018 Uiso 1 1 calc R U . . .
C8A C 0.64422(13) 0.60897(6) 1.06611(15) 0.0113(3) Uani 1 1 d . . . . .
H8A H 0.601521 0.601912 1.128156 0.014 Uiso 1 1 calc R U . . .
C9A C 0.65518(12) 0.56642(6) 0.99669(15) 0.0103(3) Uani 1 1 d . . . . .
H9A H 0.695530 0.574060 0.932831 0.012 Uiso 1 1 calc R U . . .
C10A C 0.70388(13) 0.52839(6) 1.06053(15) 0.0110(3) Uani 1 1 d . . . . .
C11A C 0.56182(13) 0.55320(6) 0.94880(16) 0.0126(3) Uani 1 1 d . . . . .
H11A H 0.569217 0.526677 0.902118 0.015 Uiso 1 1 calc R U . . .
H11B H 0.519242 0.545779 1.009602 0.015 Uiso 1 1 calc R U . . .
C12A C 0.52111(13) 0.59065(6) 0.87989(16) 0.0127(3) Uani 1 1 d . . . . .
H12A H 0.460873 0.581092 0.850686 0.015 Uiso 1 1 calc R U . . .
H12B H 0.561905 0.596266 0.816181 0.015 Uiso 1 1 calc R U . . .
C13A C 0.50807(13) 0.63398(6) 0.94401(15) 0.0115(3) Uani 1 1 d . . . . .
C14A C 0.59998(13) 0.64678(6) 0.99920(15) 0.0108(3) Uani 1 1 d . . . . .
C15A C 0.65768(13) 0.66477(6) 0.90353(16) 0.0137(4) Uani 1 1 d . . . . .
H15A H 0.708781 0.683194 0.931215 0.016 Uiso 1 1 calc R U . . .
H15B H 0.683289 0.640418 0.858768 0.016 Uiso 1 1 calc R U . . .
C16A C 0.59014(13) 0.69238(7) 0.83586(16) 0.0152(4) Uani 1 1 d . . . . .
H16A H 0.606281 0.691332 0.756653 0.018 Uiso 1 1 calc R U . . .
H16B H 0.591114 0.723476 0.860491 0.018 Uiso 1 1 calc R U . . .
C17A C 0.49341(13) 0.67166(6) 0.85558(15) 0.0129(3) Uani 1 1 d . . . . .
H17A H 0.474216 0.657167 0.785254 0.015 Uiso 1 1 calc R U . . .
C18A C 0.42828(13) 0.62905(7) 1.02485(16) 0.0140(4) Uani 1 1 d . . . . .
H18A H 0.371688 0.622994 0.983939 0.021 Uiso 1 1 calc R U . . .
H18B H 0.421104 0.656387 1.066994 0.021 Uiso 1 1 calc R U . . .
H18C H 0.440905 0.604622 1.075442 0.021 Uiso 1 1 calc R U . . .
C19A C 0.64109(13) 0.51304(6) 1.15330(16) 0.0143(4) Uani 1 1 d . . . . .
H19A H 0.629512 0.533196 1.211577 0.017 Uiso 1 1 calc R U . . .
C20A C 0.42097(14) 0.70464(6) 0.88476(16) 0.0137(4) Uani 1 1 d . . . . .
C21A C 0.43349(15) 0.74439(7) 0.9566(2) 0.0233(5) Uani 1 1 d . . . . .
H21A H 0.454736 0.735697 1.030995 0.028 Uiso 1 1 calc R U . . .
H21B H 0.478895 0.764867 0.924027 0.028 Uiso 1 1 calc R U . . .
C22A C 0.33330(14) 0.70357(7) 0.85341(17) 0.0167(4) Uani 1 1 d . . . . .
H22A H 0.306900 0.682100 0.806078 0.020 Uiso 1 1 calc R U . . .
C23A C 0.28412(15) 0.74051(7) 0.90306(18) 0.0175(4) Uani 1 1 d . . . . .
C1A' C 0.95188(13) 0.40833(7) 1.05230(16) 0.0154(4) Uani 1 1 d . . . . .
H1A' H 0.986065 0.384986 1.093510 0.018 Uiso 1 1 calc R U . . .
C2A' C 0.86286(14) 0.38801(7) 1.00605(17) 0.0155(4) Uani 1 1 d . . . . .
C3A' C 0.88511(15) 0.35435(7) 0.91633(18) 0.0181(4) Uani 1 1 d . . . . .
H3A' H 0.827502 0.346993 0.875502 0.022 Uiso 1 1 calc R U . . .
C4A' C 0.95683(14) 0.37067(7) 0.83430(16) 0.0172(4) Uani 1 1 d . . . . .
H4A' H 0.928501 0.393533 0.785658 0.021 Uiso 1 1 calc R U . . .
C5A' C 1.03973(14) 0.39048(7) 0.89253(16) 0.0173(4) Uani 1 1 d . . . . .
H5A' H 1.072869 0.367049 0.934669 0.021 Uiso 1 1 calc R U . . .
C6A' C 1.10487(16) 0.41252(8) 0.81240(18) 0.0243(5) Uani 1 1 d . . . . .
H6AC H 1.126977 0.390751 0.758963 0.036 Uiso 1 1 calc R U . . .
H6AD H 1.157102 0.424835 0.852875 0.036 Uiso 1 1 calc R U . . .
H6AE H 1.072664 0.436220 0.773497 0.036 Uiso 1 1 calc R U . . .
O1B O 0.70788(10) 0.58537(4) 0.47665(12) 0.0140(3) Uani 1 1 d . . . . .
O2B O 0.57504(10) 0.56280(5) 0.63583(11) 0.0136(3) Uani 1 1 d . . . . .
O3B O 0.91095(9) 0.31815(5) 0.56560(11) 0.0122(3) Uani 1 1 d . . . . .
H3BO H 0.8633(18) 0.3021(9) 0.579(2) 0.015 Uiso 1 1 d . U . . .
O4B O 0.9191(2) 0.50419(11) 0.6336(3) 0.0257(9) Uani 0.515(5) 1 d D . P A 1
O4B' O 0.8536(2) 0.47626(12) 0.7336(2) 0.0278(10) Uani 0.485(5) 1 d D . P A 2
O5B O 1.14325(10) 0.23405(5) 0.46132(13) 0.0195(3) Uani 1 1 d . . . . .
O6B O 1.27666(10) 0.23979(5) 0.37168(14) 0.0215(3) Uani 1 1 d . . . . .
O7B O 0.50804(10) 0.59174(5) 0.48337(11) 0.0147(3) Uani 1 1 d . . . . .
O8B O 0.70634(10) 0.63114(5) 0.63129(12) 0.0187(3) Uani 1 1 d . . . . .
H8BO H 0.7403(19) 0.6560(9) 0.620(2) 0.022 Uiso 1 1 d . U . . .
O9B O 0.62709(11) 0.69552(5) 0.51052(12) 0.0181(3) Uani 1 1 d . . . . .
H9BO H 0.6270(19) 0.7156(9) 0.463(2) 0.022 Uiso 1 1 d . U . . .
O10B O 0.56088(12) 0.68579(5) 0.30520(13) 0.0217(3) Uani 1 1 d . . . . .
H10B H 0.5571(19) 0.6803(9) 0.235(2) 0.026 Uiso 1 1 d . U . . .
C1B C 0.77084(13) 0.51197(6) 0.47772(16) 0.0130(4) Uani 1 1 d . . . . .
H1BA H 0.830601 0.524110 0.453544 0.016 Uiso 1 1 calc R U . . .
H1BB H 0.735283 0.503829 0.411255 0.016 Uiso 1 1 calc R U . . .
C2B C 0.71861(13) 0.54673(6) 0.54325(16) 0.0125(3) Uani 1 1 d . . . . .
H2B H 0.754926 0.554507 0.610410 0.015 Uiso 1 1 calc R U . . .
C3B C 0.62603(13) 0.52900(6) 0.57862(16) 0.0126(4) Uani 1 1 d . . . . .
H3B H 0.590824 0.519238 0.512225 0.015 Uiso 1 1 calc R U . . .
C4B C 0.63987(13) 0.49015(6) 0.65552(16) 0.0132(4) Uani 1 1 d . . . . .
H4BA H 0.579601 0.478586 0.679634 0.016 Uiso 1 1 calc R U . . .
H4BB H 0.674304 0.499685 0.721688 0.016 Uiso 1 1 calc R U . . .
C5B C 0.69325(13) 0.45412(6) 0.59524(16) 0.0113(3) Uani 1 1 d . . . . .
H5B H 0.655488 0.445907 0.529563 0.014 Uiso 1 1 calc R U . . .
C6B C 0.70256(14) 0.41225(6) 0.66446(16) 0.0144(4) Uani 1 1 d . . . . .
H6BA H 0.738779 0.418741 0.731545 0.017 Uiso 1 1 calc R U . . .
H6BB H 0.640945 0.402148 0.687768 0.017 Uiso 1 1 calc R U . . .
C7B C 0.74963(14) 0.37591(6) 0.59892(16) 0.0146(4) Uani 1 1 d . . . . .
H7BA H 0.708536 0.366358 0.538496 0.018 Uiso 1 1 calc R U . . .
H7BB H 0.760083 0.350248 0.647717 0.018 Uiso 1 1 calc R U . . .
C8B C 0.84174(13) 0.39061(6) 0.54979(15) 0.0111(3) Uani 1 1 d . . . . .
H8B H 0.882786 0.398071 0.613148 0.013 Uiso 1 1 calc R U . . .
C9B C 0.83140(13) 0.43296(6) 0.48023(15) 0.0108(3) Uani 1 1 d . . . . .
H9B H 0.787937 0.426008 0.418876 0.013 Uiso 1 1 calc R U . . .
C10B C 0.78688(13) 0.47059(6) 0.54969(16) 0.0110(3) Uani 1 1 d . . . . .
C11B C 0.92362(13) 0.44520(6) 0.42718(16) 0.0131(3) Uani 1 1 d . . . . .
H11C H 0.915350 0.471242 0.379038 0.016 Uiso 1 1 calc R U . . .
H11D H 0.968295 0.453023 0.485454 0.016 Uiso 1 1 calc R U . . .
C12B C 0.96103(13) 0.40673(6) 0.35915(16) 0.0134(4) Uani 1 1 d . . . . .
H12C H 1.019349 0.415829 0.324023 0.016 Uiso 1 1 calc R U . . .
H12D H 0.916815 0.399700 0.299759 0.016 Uiso 1 1 calc R U . . .
C13B C 0.97820(13) 0.36488(6) 0.42850(15) 0.0112(3) Uani 1 1 d . . . . .
C14B C 0.88770(13) 0.35239(6) 0.48711(15) 0.0104(3) Uani 1 1 d . . . . .
C15B C 0.82972(13) 0.33173(6) 0.39474(16) 0.0136(4) Uani 1 1 d . . . . .
H15C H 0.780472 0.312973 0.425691 0.016 Uiso 1 1 calc R U . . .
H15D H 0.801596 0.354824 0.348037 0.016 Uiso 1 1 calc R U . . .
C16B C 0.89820(13) 0.30405(7) 0.32831(16) 0.0159(4) Uani 1 1 d . . . . .
H16C H 0.881411 0.304012 0.249255 0.019 Uiso 1 1 calc R U . . .
H16D H 0.898696 0.273237 0.355141 0.019 Uiso 1 1 calc R U . . .
C17B C 0.99413(13) 0.32573(6) 0.34514(15) 0.0129(3) Uani 1 1 d . . . . .
H17B H 1.012776 0.338968 0.273065 0.015 Uiso 1 1 calc R U . . .
C18B C 1.05930(13) 0.37268(7) 0.50567(16) 0.0140(4) Uani 1 1 d . . . . .
H18D H 1.113859 0.380055 0.462204 0.021 Uiso 1 1 calc R U . . .
H18E H 1.071073 0.345924 0.548624 0.021 Uiso 1 1 calc R U . . .
H18F H 1.045027 0.397080 0.555733 0.021 Uiso 1 1 calc R U . . .
C19B C 0.85360(13) 0.48372(7) 0.64127(16) 0.0167(4) Uani 1 1 d D . . . .
H19B H 0.838781 0.473654 0.713232 0.020 Uiso 0.515(5) 1 calc R U P A 1
H19C H 0.903905 0.501153 0.617189 0.020 Uiso 0.485(5) 1 calc R U P A 2
C20B C 1.06657(14) 0.29288(6) 0.37667(16) 0.0136(4) Uani 1 1 d . . . . .
C21B C 1.05658(14) 0.25757(7) 0.46339(19) 0.0210(4) Uani 1 1 d . . . . .
H21C H 1.045621 0.270800 0.536796 0.025 Uiso 1 1 calc R U . . .
H21D H 1.005012 0.237577 0.445479 0.025 Uiso 1 1 calc R U . . .
C22B C 1.15017(14) 0.28921(7) 0.33328(17) 0.0157(4) Uani 1 1 d . . . . .
H22B H 1.174273 0.307378 0.276467 0.019 Uiso 1 1 calc R U . . .
C23B C 1.19912(13) 0.25299(6) 0.38642(17) 0.0154(4) Uani 1 1 d . . . . .
C1B' C 0.56592(13) 0.60130(6) 0.57366(16) 0.0132(4) Uani 1 1 d . . . . .
H1B' H 0.535750 0.624286 0.620294 0.016 Uiso 1 1 calc R U . . .
C2B' C 0.65995(13) 0.61896(6) 0.53513(16) 0.0141(4) Uani 1 1 d . . . . .
C3B' C 0.65024(14) 0.65633(6) 0.45191(17) 0.0147(4) Uani 1 1 d . . . . .
H3B' H 0.710612 0.660831 0.414381 0.018 Uiso 1 1 calc R U . . .
C4B' C 0.57761(15) 0.64619(6) 0.36470(16) 0.0159(4) Uani 1 1 d . . . . .
H4B' H 0.601731 0.623257 0.313108 0.019 Uiso 1 1 calc R U . . .
C5B' C 0.48846(14) 0.62974(7) 0.41679(16) 0.0155(4) Uani 1 1 d . . . . .
H5B' H 0.461512 0.653484 0.463891 0.019 Uiso 1 1 calc R U . . .
C6B' C 0.41916(15) 0.61561(8) 0.33133(17) 0.0213(4) Uani 1 1 d . . . . .
H6BC H 0.404192 0.640681 0.283711 0.032 Uiso 1 1 calc R U . . .
H6BD H 0.363335 0.605233 0.368139 0.032 Uiso 1 1 calc R U . . .
H6BE H 0.444978 0.591727 0.286653 0.032 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2A' O1A C2A 110.76(15) . . ?
C1A' O2A C3A 112.34(14) . . ?
C14A O3A H3AO 110.4(17) . . ?
C23A O5A C21A 108.84(16) . . ?
C1A' O7A C5A' 113.64(16) . . ?
C2A' O8A H8AO 104(2) . . ?
C3A' O9A H9AO 106(2) . . ?
C4A' O10A H10A 110.5(19) . . ?
C2A C1A C10A 111.88(15) . . ?
C2A C1A H1AA 109.2 . . ?
C10A C1A H1AA 109.2 . . ?
C2A C1A H1AB 109.2 . . ?
C10A C1A H1AB 109.2 . . ?
H1AA C1A H1AB 107.9 . . ?
O1A C2A C3A 109.82(15) . . ?
O1A C2A C1A 109.09(15) . . ?
C3A C2A C1A 110.57(16) . . ?
O1A C2A H2A 109.1 . . ?
C3A C2A H2A 109.1 . . ?
C1A C2A H2A 109.1 . . ?
O2A C3A C4A 108.75(15) . . ?
O2A C3A C2A 109.73(15) . . ?
C4A C3A C2A 109.30(16) . . ?
O2A C3A H3A 109.7 . . ?
C4A C3A H3A 109.7 . . ?
C2A C3A H3A 109.7 . . ?
C3A C4A C5A 108.42(15) . . ?
C3A C4A H4AA 110.0 . . ?
C5A C4A H4AA 110.0 . . ?
C3A C4A H4AB 110.0 . . ?
C5A C4A H4AB 110.0 . . ?
H4AA C4A H4AB 108.4 . . ?
C4A C5A C6A 113.08(15) . . ?
C4A C5A C10A 112.36(15) . . ?
C6A C5A C10A 112.99(15) . . ?
C4A C5A H5A 105.9 . . ?
C6A C5A H5A 105.9 . . ?
C10A C5A H5A 105.9 . . ?
C7A C6A C5A 110.09(15) . . ?
C7A C6A H6AA 109.6 . . ?
C5A C6A H6AA 109.6 . . ?
C7A C6A H6AB 109.6 . . ?
C5A C6A H6AB 109.6 . . ?
H6AA C6A H6AB 108.2 . . ?
C6A C7A C8A 112.31(16) . . ?
C6A C7A H7AA 109.1 . . ?
C8A C7A H7AA 109.1 . . ?
C6A C7A H7AB 109.1 . . ?
C8A C7A H7AB 109.1 . . ?
H7AA C7A H7AB 107.9 . . ?
C7A C8A C14A 110.78(15) . . ?
C7A C8A C9A 112.21(15) . . ?
C14A C8A C9A 112.07(14) . . ?
C7A C8A H8A 107.2 . . ?
C14A C8A H8A 107.2 . . ?
C9A C8A H8A 107.2 . . ?
C11A C9A C8A 109.43(15) . . ?
C11A C9A C10A 113.47(15) . . ?
C8A C9A C10A 113.15(14) . . ?
C11A C9A H9A 106.8 . . ?
C8A C9A H9A 106.8 . . ?
C10A C9A H9A 106.8 . . ?
C19A C10A C1A 109.76(15) . . ?
C19A C10A C5A 110.67(15) . . ?
C1A C10A C5A 109.20(15) . . ?
C19A C10A C9A 108.64(15) . . ?
C1A C10A C9A 110.63(14) . . ?
C5A C10A C9A 107.92(15) . . ?
C12A C11A C9A 110.90(15) . . ?
C12A C11A H11A 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C12A C11A H11B 109.5 . . ?
C9A C11A H11B 109.5 . . ?
H11A C11A H11B 108.0 . . ?
C11A C12A C13A 113.94(15) . . ?
C11A C12A H12A 108.8 . . ?
C13A C12A H12A 108.8 . . ?
C11A C12A H12B 108.8 . . ?
C13A C12A H12B 108.8 . . ?
H12A C12A H12B 107.7 . . ?
C18A C13A C12A 109.55(16) . . ?
C18A C13A C14A 113.90(15) . . ?
C12A C13A C14A 109.05(15) . . ?
C18A C13A C17A 113.78(16) . . ?
C12A C13A C17A 106.92(14) . . ?
C14A C13A C17A 103.25(15) . . ?
O3A C14A C15A 108.61(15) . . ?
O3A C14A C8A 108.23(14) . . ?
C15A C14A C8A 115.66(15) . . ?
O3A C14A C13A 106.51(14) . . ?
C15A C14A C13A 103.65(15) . . ?
C8A C14A C13A 113.71(15) . . ?
C16A C15A C14A 104.38(15) . . ?
C16A C15A H15A 110.9 . . ?
C14A C15A H15A 110.9 . . ?
C16A C15A H15B 110.9 . . ?
C14A C15A H15B 110.9 . . ?
H15A C15A H15B 108.9 . . ?
C15A C16A C17A 106.12(15) . . ?
C15A C16A H16A 110.5 . . ?
C17A C16A H16A 110.5 . . ?
C15A C16A H16B 110.5 . . ?
C17A C16A H16B 110.5 . . ?
H16A C16A H16B 108.7 . . ?
C20A C17A C16A 113.80(16) . . ?
C20A C17A C13A 114.69(16) . . ?
C16A C17A C13A 105.84(15) . . ?
C20A C17A H17A 107.4 . . ?
C16A C17A H17A 107.4 . . ?
C13A C17A H17A 107.4 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O4A C19A C10A 125.23(19) . . ?
O4A C19A H19A 117.4 . . ?
C10A C19A H19A 117.4 . . ?
C22A C20A C17A 126.28(18) . . ?
C22A C20A C21A 107.58(18) . . ?
C17A C20A C21A 126.12(18) . . ?
O5A C21A C20A 105.13(17) . . ?
O5A C21A H21A 110.7 . . ?
C20A C21A H21A 110.7 . . ?
O5A C21A H21B 110.7 . . ?
C20A C21A H21B 110.7 . . ?
H21A C21A H21B 108.8 . . ?
C20A C22A C23A 109.50(18) . . ?
C20A C22A H22A 125.3 . . ?
C23A C22A H22A 125.3 . . ?
O6A C23A O5A 121.02(19) . . ?
O6A C23A C22A 130.1(2) . . ?
O5A C23A C22A 108.92(18) . . ?
O2A C1A' O7A 107.84(16) . . ?
O2A C1A' C2A' 112.13(16) . . ?
O7A C1A' C2A' 111.16(16) . . ?
O2A C1A' H1A' 108.5 . . ?
O7A C1A' H1A' 108.5 . . ?
C2A' C1A' H1A' 108.5 . . ?
O1A C2A' O8A 109.27(16) . . ?
O1A C2A' C3A' 107.36(16) . . ?
O8A C2A' C3A' 110.67(17) . . ?
O1A C2A' C1A' 110.86(16) . . ?
O8A C2A' C1A' 108.31(16) . . ?
C3A' C2A' C1A' 110.37(17) . . ?
O9A C3A' C4A' 110.86(17) . . ?
O9A C3A' C2A' 105.97(17) . . ?
C4A' C3A' C2A' 113.16(17) . . ?
O9A C3A' H3A' 108.9 . . ?
C4A' C3A' H3A' 108.9 . . ?
C2A' C3A' H3A' 108.9 . . ?
O10A C4A' C5A' 107.85(16) . . ?
O10A C4A' C3A' 109.96(17) . . ?
C5A' C4A' C3A' 111.63(16) . . ?
O10A C4A' H4A' 109.1 . . ?
C5A' C4A' H4A' 109.1 . . ?
C3A' C4A' H4A' 109.1 . . ?
O7A C5A' C6A' 106.48(17) . . ?
O7A C5A' C4A' 108.80(16) . . ?
C6A' C5A' C4A' 111.92(17) . . ?
O7A C5A' H5A' 109.9 . . ?
C6A' C5A' H5A' 109.9 . . ?
C4A' C5A' H5A' 109.9 . . ?
C5A' C6A' H6AC 109.5 . . ?
C5A' C6A' H6AD 109.5 . . ?
H6AC C6A' H6AD 109.5 . . ?
C5A' C6A' H6AE 109.5 . . ?
H6AC C6A' H6AE 109.5 . . ?
H6AD C6A' H6AE 109.5 . . ?
C2B' O1B C2B 110.98(14) . . ?
C1B' O2B C3B 112.53(14) . . ?
C14B O3B H3BO 109.8(17) . . ?
C23B O5B C21B 109.12(15) . . ?
C1B' O7B C5B' 112.96(15) . . ?
C2B' O8B H8BO 110.9(17) . . ?
C3B' O9B H9BO 105.4(19) . . ?
C4B' O10B H10B 110.2(19) . . ?
C2B C1B C10B 110.03(15) . . ?
C2B C1B H1BA 109.7 . . ?
C10B C1B H1BA 109.7 . . ?
C2B C1B H1BB 109.7 . . ?
C10B C1B H1BB 109.7 . . ?
H1BA C1B H1BB 108.2 . . ?
O1B C2B C3B 110.69(15) . . ?
O1B C2B C1B 109.05(15) . . ?
C3B C2B C1B 110.29(16) . . ?
O1B C2B H2B 108.9 . . ?
C3B C2B H2B 108.9 . . ?
C1B C2B H2B 108.9 . . ?
O2B C3B C2B 110.01(15) . . ?
O2B C3B C4B 108.93(15) . . ?
C2B C3B C4B 109.38(16) . . ?
O2B C3B H3B 109.5 . . ?
C2B C3B H3B 109.5 . . ?
C4B C3B H3B 109.5 . . ?
C3B C4B C5B 109.22(15) . . ?
C3B C4B H4BA 109.8 . . ?
C5B C4B H4BA 109.8 . . ?
C3B C4B H4BB 109.8 . . ?
C5B C4B H4BB 109.8 . . ?
H4BA C4B H4BB 108.3 . . ?
C4B C5B C6B 112.13(15) . . ?
C4B C5B C10B 112.75(15) . . ?
C6B C5B C10B 112.62(15) . . ?
C4B C5B H5B 106.2 . . ?
C6B C5B H5B 106.2 . . ?
C10B C5B H5B 106.2 . . ?
C7B C6B C5B 110.78(15) . . ?
C7B C6B H6BA 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
C7B C6B H6BB 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 108.1 . . ?
C6B C7B C8B 112.72(16) . . ?
C6B C7B H7BA 109.0 . . ?
C8B C7B H7BA 109.0 . . ?
C6B C7B H7BB 109.0 . . ?
C8B C7B H7BB 109.0 . . ?
H7BA C7B H7BB 107.8 . . ?
C7B C8B C14B 110.68(15) . . ?
C7B C8B C9B 111.64(15) . . ?
C14B C8B C9B 113.51(15) . . ?
C7B C8B H8B 106.9 . . ?
C14B C8B H8B 106.9 . . ?
C9B C8B H8B 106.9 . . ?
C11B C9B C8B 110.18(15) . . ?
C11B C9B C10B 114.40(15) . . ?
C8B C9B C10B 110.74(15) . . ?
C11B C9B H9B 107.0 . . ?
C8B C9B H9B 107.0 . . ?
C10B C9B H9B 107.0 . . ?
C19B C10B C1B 107.14(15) . . ?
C19B C10B C5B 112.54(15) . . ?
C1B C10B C5B 109.22(15) . . ?
C19B C10B C9B 108.59(15) . . ?
C1B C10B C9B 110.60(15) . . ?
C5B C10B C9B 108.76(15) . . ?
C12B C11B C9B 110.69(15) . . ?
C12B C11B H11C 109.5 . . ?
C9B C11B H11C 109.5 . . ?
C12B C11B H11D 109.5 . . ?
C9B C11B H11D 109.5 . . ?
H11C C11B H11D 108.1 . . ?
C11B C12B C13B 113.03(15) . . ?
C11B C12B H12C 109.0 . . ?
C13B C12B H12C 109.0 . . ?
C11B C12B H12D 109.0 . . ?
C13B C12B H12D 109.0 . . ?
H12C C12B H12D 107.8 . . ?
C18B C13B C12B 109.41(16) . . ?
C18B C13B C14B 114.61(15) . . ?
C12B C13B C14B 108.31(15) . . ?
C18B C13B C17B 113.35(15) . . ?
C12B C13B C17B 107.08(14) . . ?
C14B C13B C17B 103.66(15) . . ?
O3B C14B C15B 108.37(15) . . ?
O3B C14B C8B 108.47(14) . . ?
C15B C14B C8B 115.36(15) . . ?
O3B C14B C13B 106.18(14) . . ?
C15B C14B C13B 103.49(15) . . ?
C8B C14B C13B 114.44(15) . . ?
C16B C15B C14B 104.43(15) . . ?
C16B C15B H15C 110.9 . . ?
C14B C15B H15C 110.9 . . ?
C16B C15B H15D 110.9 . . ?
C14B C15B H15D 110.9 . . ?
H15C C15B H15D 108.9 . . ?
C15B C16B C17B 106.47(16) . . ?
C15B C16B H16C 110.4 . . ?
C17B C16B H16C 110.4 . . ?
C15B C16B H16D 110.4 . . ?
C17B C16B H16D 110.4 . . ?
H16C C16B H16D 108.6 . . ?
C20B C17B C16B 112.55(16) . . ?
C20B C17B C13B 116.11(16) . . ?
C16B C17B C13B 105.66(15) . . ?
C20B C17B H17B 107.4 . . ?
C16B C17B H17B 107.4 . . ?
C13B C17B H17B 107.4 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O4B C19B C10B 127.8(2) . . ?
O4B' C19B C10B 131.3(3) . . ?
O4B C19B H19B 116.1 . . ?
C10B C19B H19B 116.1 . . ?
O4B' C19B H19C 114.3 . . ?
C10B C19B H19C 114.3 . . ?
C22B C20B C17B 126.70(18) . . ?
C22B C20B C21B 107.74(17) . . ?
C17B C20B C21B 125.55(18) . . ?
O5B C21B C20B 104.67(16) . . ?
O5B C21B H21C 110.8 . . ?
C20B C21B H21C 110.8 . . ?
O5B C21B H21D 110.8 . . ?
C20B C21B H21D 110.8 . . ?
H21C C21B H21D 108.9 . . ?
C20B C22B C23B 109.57(18) . . ?
C20B C22B H22B 125.2 . . ?
C23B C22B H22B 125.2 . . ?
O6B C23B O5B 121.44(19) . . ?
O6B C23B C22B 129.7(2) . . ?
O5B C23B C22B 108.86(17) . . ?
O2B C1B' O7B 107.69(15) . . ?
O2B C1B' C2B' 111.68(15) . . ?
O7B C1B' C2B' 111.48(15) . . ?
O2B C1B' H1B' 108.6 . . ?
O7B C1B' H1B' 108.6 . . ?
C2B' C1B' H1B' 108.6 . . ?
O8B C2B' O1B 111.57(16) . . ?
O8B C2B' C3B' 113.64(16) . . ?
O1B C2B' C3B' 104.34(15) . . ?
O8B C2B' C1B' 105.55(15) . . ?
O1B C2B' C1B' 109.72(15) . . ?
C3B' C2B' C1B' 112.11(16) . . ?
O9B C3B' C2B' 108.16(16) . . ?
O9B C3B' C4B' 110.46(16) . . ?
C2B' C3B' C4B' 111.91(16) . . ?
O9B C3B' H3B' 108.8 . . ?
C2B' C3B' H3B' 108.8 . . ?
C4B' C3B' H3B' 108.8 . . ?
O10B C4B' C3B' 107.46(16) . . ?
O10B C4B' C5B' 109.88(17) . . ?
C3B' C4B' C5B' 111.59(16) . . ?
O10B C4B' H4B' 109.3 . . ?
C3B' C4B' H4B' 109.3 . . ?
C5B' C4B' H4B' 109.3 . . ?
O7B C5B' C6B' 106.93(17) . . ?
O7B C5B' C4B' 109.02(16) . . ?
C6B' C5B' C4B' 112.16(16) . . ?
O7B C5B' H5B' 109.6 . . ?
C6B' C5B' H5B' 109.6 . . ?
C4B' C5B' H5B' 109.6 . . ?
C5B' C6B' H6BC 109.5 . . ?
C5B' C6B' H6BD 109.5 . . ?
H6BC C6B' H6BD 109.5 . . ?
C5B' C6B' H6BE 109.5 . . ?
H6BC C6B' H6BE 109.5 . . ?
H6BD C6B' H6BE 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
O1A C2A' 1.407(2) . ?
O1A C2A 1.447(2) . ?
O2A C1A' 1.398(2) . ?
O2A C3A 1.444(2) . ?
O3A C14A 1.447(2) . ?
O3A H3AO 0.89(3) . ?
O4A C19A 1.202(3) . ?
O5A C23A 1.346(3) . ?
O5A C21A 1.450(3) . ?
O6A C23A 1.215(3) . ?
O7A C1A' 1.415(2) . ?
O7A C5A' 1.435(2) . ?
O8A C2A' 1.417(3) . ?
O8A H8AO 0.84(3) . ?
O9A C3A' 1.435(2) . ?
O9A H9AO 0.84(3) . ?
O10A C4A' 1.428(2) . ?
O10A H10A 0.88(3) . ?
C1A C2A 1.523(3) . ?
C1A C10A 1.550(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.517(3) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.515(3) . ?
C3A H3A 1.0000 . ?
C4A C5A 1.526(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.531(3) . ?
C5A C10A 1.559(3) . ?
C5A H5A 1.0000 . ?
C6A C7A 1.522(3) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.533(3) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C14A 1.546(3) . ?
C8A C9A 1.550(3) . ?
C8A H8A 1.0000 . ?
C9A C11A 1.533(2) . ?
C9A C10A 1.561(3) . ?
C9A H9A 1.0000 . ?
C10A C19A 1.524(3) . ?
C11A C12A 1.531(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.540(3) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C18A 1.529(3) . ?
C13A C14A 1.547(3) . ?
C13A C17A 1.583(3) . ?
C14A C15A 1.534(3) . ?
C15A C16A 1.531(3) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A C17A 1.562(3) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C17A C20A 1.497(3) . ?
C17A H17A 1.0000 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9500 . ?
C20A C22A 1.333(3) . ?
C20A C21A 1.499(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.460(3) . ?
C22A H22A 0.9500 . ?
C1A' C2A' 1.542(3) . ?
C1A' H1A' 1.0000 . ?
C2A' C3A' 1.528(3) . ?
C3A' C4A' 1.526(3) . ?
C3A' H3A' 1.0000 . ?
C4A' C5A' 1.523(3) . ?
C4A' H4A' 1.0000 . ?
C5A' C6A' 1.514(3) . ?
C5A' H5A' 1.0000 . ?
C6A' H6AC 0.9800 . ?
C6A' H6AD 0.9800 . ?
C6A' H6AE 0.9800 . ?
O1B C2B' 1.425(2) . ?
O1B C2B 1.433(2) . ?
O2B C1B' 1.397(2) . ?
O2B C3B 1.444(2) . ?
O3B C14B 1.450(2) . ?
O3B H3BO 0.86(3) . ?
O4B C19B 1.143(3) . ?
O4B' C19B 1.143(3) . ?
O5B C23B 1.349(2) . ?
O5B C21B 1.451(2) . ?
O6B C23B 1.212(2) . ?
O7B C1B' 1.413(2) . ?
O7B C5B' 1.437(2) . ?
O8B C2B' 1.398(2) . ?
O8B H8BO 0.91(3) . ?
O9B C3B' 1.426(2) . ?
O9B H9BO 0.84(3) . ?
O10B C4B' 1.423(2) . ?
O10B H10B 0.87(3) . ?
C1B C2B 1.524(3) . ?
C1B C10B 1.547(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.514(3) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.517(3) . ?
C3B H3B 1.0000 . ?
C4B C5B 1.528(3) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.529(3) . ?
C5B C10B 1.555(3) . ?
C5B H5B 1.0000 . ?
C6B C7B 1.523(3) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.535(3) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C14B 1.540(3) . ?
C8B C9B 1.545(2) . ?
C8B H8B 1.0000 . ?
C9B C11B 1.536(3) . ?
C9B C10B 1.561(3) . ?
C9B H9B 1.0000 . ?
C10B C19B 1.529(3) . ?
C11B C12B 1.530(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.544(3) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B C18B 1.526(3) . ?
C13B C14B 1.545(3) . ?
C13B C17B 1.577(3) . ?
C14B C15B 1.537(3) . ?
C15B C16B 1.533(3) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B C17B 1.558(3) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17B C20B 1.502(3) . ?
C17B H17B 1.0000 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19B 0.9500 . ?
C19B H19C 0.9500 . ?
C20B C22B 1.332(3) . ?
C20B C21B 1.509(3) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.460(3) . ?
C22B H22B 0.9500 . ?
C1B' C2B' 1.544(3) . ?
C1B' H1B' 1.0000 . ?
C2B' C3B' 1.525(3) . ?
C3B' C4B' 1.528(3) . ?
C3B' H3B' 1.0000 . ?
C4B' C5B' 1.528(3) . ?
C4B' H4B' 1.0000 . ?
C5B' C6B' 1.510(3) . ?
C5B' H5B' 1.0000 . ?
C6B' H6BC 0.9800 . ?
C6B' H6BD 0.9800 . ?
C6B' H6BE 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
O3A H3AO O6A 0.89(3) 1.87(3) 2.739(2) 165(2) 4_567 yes
O8A H8AO O9A 0.84(3) 2.05(3) 2.623(2) 125(3) . yes
O9A H9AO O6A 0.84(3) 2.02(3) 2.809(2) 157(3) 2_665 yes
O10A H10A O3B 0.88(3) 1.90(3) 2.749(2) 162(3) . yes
C2A H2A O4A 1.00 2.52 3.111(3) 117.3 . yes
C4A H4AA O2A 0.99 2.58 3.410(2) 141.2 2_765 yes
C21A H21A O3A 0.99 2.49 3.176(3) 126.4 . yes
C21A H21B O9A 0.99 2.50 3.189(3) 126.4 3_657 yes
C6A' H6AE O4B^a 0.98 2.48 3.349(4) 147.2 2_765 yes
O3B H3BO O6B 0.86(3) 1.89(3) 2.738(2) 167(2) 4_456 yes
O9B H9BO O6B 0.84(3) 2.24(3) 2.943(2) 141(2) 2_765 yes
O10B H10B O3A 0.87(3) 1.98(3) 2.820(2) 161(3) 1_554 yes
C4B H4BA O2B 0.99 2.63 3.528(2) 150.3 2_665 yes
C21B H21C O3B 0.99 2.46 3.069(3) 119.6 . yes
C21B H21D O9B 0.99 2.37 3.288(3) 153.8 3_646 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
C2A' O1A C2A C3A 59.7(2) . . . . ?
C2A' O1A C2A C1A -178.94(16) . . . . ?
C10A C1A C2A O1A -177.76(15) . . . . ?
C10A C1A C2A C3A -56.9(2) . . . . ?
C1A' O2A C3A C4A 175.50(16) . . . . ?
C1A' O2A C3A C2A 56.0(2) . . . . ?
O1A C2A C3A O2A -58.2(2) . . . . ?
C1A C2A C3A O2A -178.62(15) . . . . ?
O1A C2A C3A C4A -177.35(15) . . . . ?
C1A C2A C3A C4A 62.2(2) . . . . ?
O2A C3A C4A C5A 177.51(15) . . . . ?
C2A C3A C4A C5A -62.7(2) . . . . ?
C3A C4A C5A C6A -171.10(16) . . . . ?
C3A C4A C5A C10A 59.5(2) . . . . ?
C4A C5A C6A C7A 171.91(16) . . . . ?
C10A C5A C6A C7A -59.0(2) . . . . ?
C5A C6A C7A C8A 55.5(2) . . . . ?
C6A C7A C8A C14A -178.59(16) . . . . ?
C6A C7A C8A C9A -52.5(2) . . . . ?
C7A C8A C9A C11A 179.50(15) . . . . ?
C14A C8A C9A C11A -55.1(2) . . . . ?
C7A C8A C9A C10A 51.9(2) . . . . ?
C14A C8A C9A C10A 177.29(15) . . . . ?
C2A C1A C10A C19A -70.1(2) . . . . ?
C2A C1A C10A C5A 51.4(2) . . . . ?
C2A C1A C10A C9A 170.03(16) . . . . ?
C4A C5A C10A C19A 67.5(2) . . . . ?
C6A C5A C10A C19A -61.9(2) . . . . ?
C4A C5A C10A C1A -53.5(2) . . . . ?
C6A C5A C10A C1A 177.12(15) . . . . ?
C4A C5A C10A C9A -173.78(15) . . . . ?
C6A C5A C10A C9A 56.8(2) . . . . ?
C11A C9A C10A C19A -58.0(2) . . . . ?
C8A C9A C10A C19A 67.42(19) . . . . ?
C11A C9A C10A C1A 62.5(2) . . . . ?
C8A C9A C10A C1A -172.03(15) . . . . ?
C11A C9A C10A C5A -178.08(15) . . . . ?
C8A C9A C10A C5A -52.62(19) . . . . ?
C8A C9A C11A C12A 56.97(19) . . . . ?
C10A C9A C11A C12A -175.62(15) . . . . ?
C9A C11A C12A C13A -58.2(2) . . . . ?
C11A C12A C13A C18A -72.1(2) . . . . ?
C11A C12A C13A C14A 53.1(2) . . . . ?
C11A C12A C13A C17A 164.14(16) . . . . ?
C7A C8A C14A O3A -62.33(19) . . . . ?
C9A C8A C14A O3A 171.50(14) . . . . ?
C7A C8A C14A C15A 59.7(2) . . . . ?
C9A C8A C14A C15A -66.4(2) . . . . ?
C7A C8A C14A C13A 179.54(15) . . . . ?
C9A C8A C14A C13A 53.4(2) . . . . ?
C18A C13A C14A O3A -46.9(2) . . . . ?
C12A C13A C14A O3A -169.58(14) . . . . ?
C17A C13A C14A O3A 77.00(16) . . . . ?
C18A C13A C14A C15A -161.37(16) . . . . ?
C12A C13A C14A C15A 75.93(18) . . . . ?
C17A C13A C14A C15A -37.49(17) . . . . ?
C18A C13A C14A C8A 72.2(2) . . . . ?
C12A C13A C14A C8A -50.5(2) . . . . ?
C17A C13A C14A C8A -163.89(15) . . . . ?
O3A C14A C15A C16A -71.93(18) . . . . ?
C8A C14A C15A C16A 166.19(16) . . . . ?
C13A C14A C15A C16A 41.04(18) . . . . ?
C14A C15A C16A C17A -27.84(19) . . . . ?
C15A C16A C17A C20A 131.29(17) . . . . ?
C15A C16A C17A C13A 4.44(19) . . . . ?
C18A C13A C17A C20A 17.9(2) . . . . ?
C12A C13A C17A C20A 138.99(17) . . . . ?
C14A C13A C17A C20A -106.05(18) . . . . ?
C18A C13A C17A C16A 144.21(16) . . . . ?
C12A C13A C17A C16A -94.71(17) . . . . ?
C14A C13A C17A C16A 20.26(18) . . . . ?
C1A C10A C19A O4A -7.7(3) . . . . ?
C5A C10A C19A O4A -128.3(2) . . . . ?
C9A C10A C19A O4A 113.4(2) . . . . ?
C16A C17A C20A C22A 143.4(2) . . . . ?
C13A C17A C20A C22A -94.5(2) . . . . ?
C16A C17A C20A C21A -38.0(3) . . . . ?
C13A C17A C20A C21A 84.1(2) . . . . ?
C23A O5A C21A C20A 0.8(2) . . . . ?
C22A C20A C21A O5A 0.4(2) . . . . ?
C17A C20A C21A O5A -178.39(18) . . . . ?
C17A C20A C22A C23A 177.45(18) . . . . ?
C21A C20A C22A C23A -1.4(2) . . . . ?
C21A O5A C23A O6A 177.6(2) . . . . ?
C21A O5A C23A C22A -1.6(2) . . . . ?
C20A C22A C23A O6A -177.1(2) . . . . ?
C20A C22A C23A O5A 1.9(2) . . . . ?
C3A O2A C1A' O7A 69.50(19) . . . . ?
C3A O2A C1A' C2A' -53.2(2) . . . . ?
C5A' O7A C1A' O2A 174.08(14) . . . . ?
C5A' O7A C1A' C2A' -62.6(2) . . . . ?
C2A O1A C2A' O8A 63.1(2) . . . . ?
C2A O1A C2A' C3A' -176.80(16) . . . . ?
C2A O1A C2A' C1A' -56.2(2) . . . . ?
O2A C1A' C2A' O1A 53.3(2) . . . . ?
O7A C1A' C2A' O1A -67.5(2) . . . . ?
O2A C1A' C2A' O8A -66.5(2) . . . . ?
O7A C1A' C2A' O8A 172.64(16) . . . . ?
O2A C1A' C2A' C3A' 172.15(16) . . . . ?
O7A C1A' C2A' C3A' 51.3(2) . . . . ?
O1A C2A' C3A' O9A -162.76(16) . . . . ?
O8A C2A' C3A' O9A -43.6(2) . . . . ?
C1A' C2A' C3A' O9A 76.3(2) . . . . ?
O1A C2A' C3A' C4A' 75.6(2) . . . . ?
O8A C2A' C3A' C4A' -165.27(16) . . . . ?
C1A' C2A' C3A' C4A' -45.4(2) . . . . ?
O9A C3A' C4A' O10A 48.8(2) . . . . ?
C2A' C3A' C4A' O10A 167.74(16) . . . . ?
O9A C3A' C4A' C5A' -70.8(2) . . . . ?
C2A' C3A' C4A' C5A' 48.1(2) . . . . ?
C1A' O7A C5A' C6A' -175.68(16) . . . . ?
C1A' O7A C5A' C4A' 63.5(2) . . . . ?
O10A C4A' C5A' O7A -175.42(16) . . . . ?
C3A' C4A' C5A' O7A -54.5(2) . . . . ?
O10A C4A' C5A' C6A' 67.2(2) . . . . ?
C3A' C4A' C5A' C6A' -171.92(18) . . . . ?
C2B' O1B C2B C3B 59.0(2) . . . . ?
C2B' O1B C2B C1B -179.51(15) . . . . ?
C10B C1B C2B O1B 177.63(15) . . . . ?
C10B C1B C2B C3B -60.6(2) . . . . ?
C1B' O2B C3B C2B 55.1(2) . . . . ?
C1B' O2B C3B C4B 175.00(15) . . . . ?
O1B C2B C3B O2B -56.3(2) . . . . ?
C1B C2B C3B O2B -177.13(15) . . . . ?
O1B C2B C3B C4B -175.97(15) . . . . ?
C1B C2B C3B C4B 63.3(2) . . . . ?
O2B C3B C4B C5B 179.63(15) . . . . ?
C2B C3B C4B C5B -60.1(2) . . . . ?
C3B C4B C5B C6B -175.02(16) . . . . ?
C3B C4B C5B C10B 56.6(2) . . . . ?
C4B C5B C6B C7B 175.71(16) . . . . ?
C10B C5B C6B C7B -55.8(2) . . . . ?
C5B C6B C7B C8B 53.4(2) . . . . ?
C6B C7B C8B C14B 178.47(16) . . . . ?
C6B C7B C8B C9B -54.1(2) . . . . ?
C7B C8B C9B C11B -176.82(15) . . . . ?
C14B C8B C9B C11B -50.9(2) . . . . ?
C7B C8B C9B C10B 55.6(2) . . . . ?
C14B C8B C9B C10B -178.47(15) . . . . ?
C2B C1B C10B C19B -67.55(19) . . . . ?
C2B C1B C10B C5B 54.6(2) . . . . ?
C2B C1B C10B C9B 174.26(15) . . . . ?
C4B C5B C10B C19B 65.1(2) . . . . ?
C6B C5B C10B C19B -63.0(2) . . . . ?
C4B C5B C10B C1B -53.8(2) . . . . ?
C6B C5B C10B C1B 178.11(15) . . . . ?
C4B C5B C10B C9B -174.56(15) . . . . ?
C6B C5B C10B C9B 57.3(2) . . . . ?
C11B C9B C10B C19B -58.9(2) . . . . ?
C8B C9B C10B C19B 66.37(19) . . . . ?
C11B C9B C10B C1B 58.4(2) . . . . ?
C8B C9B C10B C1B -176.33(15) . . . . ?
C11B C9B C10B C5B 178.37(15) . . . . ?
C8B C9B C10B C5B -56.40(19) . . . . ?
C8B C9B C11B C12B 55.6(2) . . . . ?
C10B C9B C11B C12B -178.91(15) . . . . ?
C9B C11B C12B C13B -60.5(2) . . . . ?
C11B C12B C13B C18B -69.5(2) . . . . ?
C11B C12B C13B C14B 56.0(2) . . . . ?
C11B C12B C13B C17B 167.25(16) . . . . ?
C7B C8B C14B O3B -65.28(19) . . . . ?
C9B C8B C14B O3B 168.28(15) . . . . ?
C7B C8B C14B C15B 56.5(2) . . . . ?
C9B C8B C14B C15B -70.0(2) . . . . ?
C7B C8B C14B C13B 176.39(15) . . . . ?
C9B C8B C14B C13B 50.0(2) . . . . ?
C18B C13B C14B O3B -47.6(2) . . . . ?
C12B C13B C14B O3B -170.05(14) . . . . ?
C17B C13B C14B O3B 76.45(16) . . . . ?
C18B C13B C14B C15B -161.62(16) . . . . ?
C12B C13B C14B C15B 75.94(17) . . . . ?
C17B C13B C14B C15B -37.56(17) . . . . ?
C18B C13B C14B C8B 72.0(2) . . . . ?
C12B C13B C14B C8B -50.4(2) . . . . ?
C17B C13B C14B C8B -163.93(15) . . . . ?
O3B C14B C15B C16B -72.40(18) . . . . ?
C8B C14B C15B C16B 165.81(16) . . . . ?
C13B C14B C15B C16B 40.03(18) . . . . ?
C14B C15B C16B C17B -26.5(2) . . . . ?
C15B C16B C17B C20B 130.79(17) . . . . ?
C15B C16B C17B C13B 3.1(2) . . . . ?
C18B C13B C17B C20B 20.5(2) . . . . ?
C12B C13B C17B C20B 141.29(17) . . . . ?
C14B C13B C17B C20B -104.33(18) . . . . ?
C18B C13B C17B C16B 146.06(16) . . . . ?
C12B C13B C17B C16B -93.19(17) . . . . ?
C14B C13B C17B C16B 21.19(18) . . . . ?
C1B C10B C19B O4B -44.1(3) . . . . ?
C5B C10B C19B O4B -164.2(3) . . . . ?
C9B C10B C19B O4B 75.3(3) . . . . ?
C1B C10B C19B O4B' 136.4(3) . . . . ?
C5B C10B C19B O4B' 16.3(4) . . . . ?
C9B C10B C19B O4B' -104.1(4) . . . . ?
C16B C17B C20B C22B 132.9(2) . . . . ?
C13B C17B C20B C22B -105.1(2) . . . . ?
C16B C17B C20B C21B -46.4(3) . . . . ?
C13B C17B C20B C21B 75.5(3) . . . . ?
C23B O5B C21B C20B 1.5(2) . . . . ?
C22B C20B C21B O5B -0.7(2) . . . . ?
C17B C20B C21B O5B 178.73(18) . . . . ?
C17B C20B C22B C23B -179.72(18) . . . . ?
C21B C20B C22B C23B -0.3(2) . . . . ?
C21B O5B C23B O6B 178.1(2) . . . . ?
C21B O5B C23B C22B -1.7(2) . . . . ?
C20B C22B C23B O6B -178.5(2) . . . . ?
C20B C22B C23B O5B 1.3(2) . . . . ?
C3B O2B C1B' O7B 68.12(19) . . . . ?
C3B O2B C1B' C2B' -54.6(2) . . . . ?
C5B' O7B C1B' O2B 176.17(14) . . . . ?
C5B' O7B C1B' C2B' -61.0(2) . . . . ?
C2B O1B C2B' O8B 59.6(2) . . . . ?
C2B O1B C2B' C3B' -177.26(15) . . . . ?
C2B O1B C2B' C1B' -57.0(2) . . . . ?
O2B C1B' C2B' O8B -65.26(19) . . . . ?
O7B C1B' C2B' O8B 174.21(15) . . . . ?
O2B C1B' C2B' O1B 55.1(2) . . . . ?
O7B C1B' C2B' O1B -65.4(2) . . . . ?
O2B C1B' C2B' C3B' 170.53(15) . . . . ?
O7B C1B' C2B' C3B' 50.0(2) . . . . ?
O8B C2B' C3B' O9B -42.0(2) . . . . ?
O1B C2B' C3B' O9B -163.71(15) . . . . ?
C1B' C2B' C3B' O9B 77.6(2) . . . . ?
O8B C2B' C3B' C4B' -163.87(16) . . . . ?
O1B C2B' C3B' C4B' 74.39(19) . . . . ?
C1B' C2B' C3B' C4B' -44.3(2) . . . . ?
O9B C3B' C4B' O10B 48.1(2) . . . . ?
C2B' C3B' C4B' O10B 168.70(15) . . . . ?
O9B C3B' C4B' C5B' -72.4(2) . . . . ?
C2B' C3B' C4B' C5B' 48.2(2) . . . . ?
C1B' O7B C5B' C6B' -174.48(15) . . . . ?
C1B' O7B C5B' C4B' 64.05(19) . . . . ?
O10B C4B' C5B' O7B -175.57(15) . . . . ?
C3B' C4B' C5B' O7B -56.5(2) . . . . ?
O10B C4B' C5B' C6B' 66.2(2) . . . . ?
C3B' C4B' C5B' C6B' -174.70(17) . . . . ?
