#------------------------------------------------------------------------------
#$Date: 2021-01-07 07:35:29 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/90/1559081.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_1559081
loop_
_publ_author_name
'Hilario-Martínez, J. Ciciolil'
'Murillo, Fernando'
'García-Méndez, Jair'
'Dzib, Eugenia'
'Sandoval-Ramírez, Jesús'
'Muñoz-Hernández, Miguel Ángel'
'Bernès, Sylvain'
'Kürti, László'
'Duarte, Fernanda'
'Merino, Gabriel'
'Fernández-Herrera, María A.'
_publ_section_title
;
 trans-Hydroboration--oxidation products in Δ5-steroids via a
 hydroboration-retro-hydroboration mechanism
;
_journal_issue                   47
_journal_name_full               'Chemical Science'
_journal_page_first              12764
_journal_page_last               12768
_journal_paper_doi               10.1039/D0SC01701A
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C27 H44 O4, 0.5(H2 O)'
_chemical_formula_sum            'C27 H45 O4.5'
_chemical_formula_weight         441.63
_chemical_melting_point          527
_chemical_name_systematic        (25R)-5α-Spirostan-3β,5-diol
_chemical_optical_rotation       '[\a]^25^~D~=-63 (c=1, CHCl~3~)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-05-20
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-06 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.811(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3797(10)
_cell_length_b                   8.0820(4)
_cell_length_c                   28.058(2)
_cell_measurement_reflns_used    11028
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      22.54
_cell_measurement_theta_min      2.30
_cell_volume                     2542.8(3)
_computing_cell_refinement       'X-AREA 1.86'
_computing_data_collection       'X-AREA 1.86 (Stoe & Cie, 2018)'
_computing_data_reduction        'X-AREA 1.86'
_computing_molecular_graphics
'XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'PublCif (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295(1)
_diffrn_detector                 'Reverse-biased silicon diode array'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100K R'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
1201 frames, 50-70 /frame, 1 deg./frame, detector distance = 55 mm
;
_diffrn_measurement_device       'Eulerian four-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  -90
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.1544
_diffrn_reflns_av_unetI/netI     0.2023
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            42679
_diffrn_reflns_point_group_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        19.664
_diffrn_reflns_theta_max         20.499
_diffrn_reflns_theta_min         2.303
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_current           0.55
_diffrn_source_power             0.03575
_diffrn_source_type              'Axo Astix-f Microfocus source'
_diffrn_source_voltage           65
_exptl_absorpt_coefficient_mu    0.049
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-AREA 1.86 (Stoe & Cie, 2018)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       plate
_exptl_crystal_F_000             972
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH/CH2Cl2'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.395
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.113
_refine_diff_density_min         -0.119
_refine_diff_density_rms         0.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.602
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     594
_refine_ls_number_reflns         9025
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.602
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0410
_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)+(0.0085P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.629
_reflns_Friedel_fraction_full    0.747
_reflns_Friedel_fraction_max     0.725
_reflns_number_gt                3338
_reflns_number_total             9025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01701a3.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 1559081--1559084.cif.'
_cod_original_cell_volume        2542.7(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C27 H45 O4.50'
_cod_database_code               1559081
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.998
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1A C 0.8587(4) 0.9642(5) 0.40978(15) 0.0494(13) Uani 1 1 d . . . . .
H1AA H 0.791564 1.030149 0.394437 0.059 Uiso 1 1 calc R U . . .
H1AB H 0.827511 0.870999 0.425454 0.059 Uiso 1 1 calc R U . . .
C2A C 0.9370(4) 1.0694(5) 0.44811(15) 0.0516(13) Uani 1 1 d . . . . .
H2AA H 0.960563 1.169409 0.433104 0.062 Uiso 1 1 calc R U . . .
H2AB H 0.890893 1.101751 0.472664 0.062 Uiso 1 1 calc R U . . .
C3A C 1.0479(4) 0.9775(5) 0.47197(15) 0.0439(12) Uani 1 1 d . . . . .
H3AA H 1.024378 0.888825 0.492227 0.053 Uiso 1 1 calc R U . . .
O3A O 1.1280(3) 1.0889(4) 0.50199(10) 0.0548(9) Uani 1 1 d . . . . .
H3A H 1.098(4) 1.141(5) 0.5273(15) 0.082 Uiso 1 1 d . U . . .
C4A C 1.1160(4) 0.9023(5) 0.43491(14) 0.0455(12) Uani 1 1 d . . . . .
H4AA H 1.179773 0.833136 0.451531 0.055 Uiso 1 1 calc R U . . .
H4AB H 1.152040 0.990523 0.418880 0.055 Uiso 1 1 calc R U . . .
C5A C 1.0362(4) 0.7988(5) 0.39692(14) 0.0392(11) Uani 1 1 d . . . . .
C6A C 1.1063(4) 0.7214(5) 0.36063(14) 0.0467(12) Uani 1 1 d . . . . .
H6AA H 1.172197 0.657332 0.377922 0.056 Uiso 1 1 calc R U . . .
H6AB H 1.139218 0.808393 0.343056 0.056 Uiso 1 1 calc R U . . .
O6A O 0.9886(3) 0.6625(3) 0.42231(10) 0.0485(9) Uani 1 1 d . . . . .
H6A H 1.046(4) 0.584(5) 0.4308(16) 0.073 Uiso 1 1 d . U . . .
C7A C 1.0263(4) 0.6081(5) 0.32450(14) 0.0474(12) Uani 1 1 d . . . . .
H7AA H 1.071944 0.566265 0.300889 0.057 Uiso 1 1 calc R U . . .
H7AB H 1.000670 0.514304 0.341699 0.057 Uiso 1 1 calc R U . . .
C8A C 0.9174(4) 0.6997(5) 0.29851(14) 0.0398(11) Uani 1 1 d . . . . .
H8AA H 0.945459 0.786542 0.278804 0.048 Uiso 1 1 calc R U . . .
C9A C 0.8465(4) 0.7855(5) 0.33470(14) 0.0391(11) Uani 1 1 d . . . . .
H9AA H 0.819924 0.696704 0.354147 0.047 Uiso 1 1 calc R U . . .
C10A C 0.9274(4) 0.8991(5) 0.37054(15) 0.0406(12) Uani 1 1 d . . . . .
C11A C 0.7340(4) 0.8702(5) 0.30905(16) 0.0539(14) Uani 1 1 d . . . . .
H11A H 0.756763 0.969266 0.293333 0.065 Uiso 1 1 calc R U . . .
H11B H 0.687051 0.904547 0.333099 0.065 Uiso 1 1 calc R U . . .
C12A C 0.6555(4) 0.7632(5) 0.27110(15) 0.0531(13) Uani 1 1 d . . . . .
H12A H 0.618938 0.676158 0.287396 0.064 Uiso 1 1 calc R U . . .
H12B H 0.592074 0.830964 0.253611 0.064 Uiso 1 1 calc R U . . .
C13A C 0.7260(4) 0.6850(5) 0.23507(15) 0.0440(12) Uani 1 1 d . . . . .
C14A C 0.8315(4) 0.5903(5) 0.26486(14) 0.0418(12) Uani 1 1 d . . . . .
H14A H 0.796003 0.515465 0.285953 0.050 Uiso 1 1 calc R U . . .
C15A C 0.8749(4) 0.4796(5) 0.22715(14) 0.0534(13) Uani 1 1 d . . . . .
H15A H 0.925118 0.390604 0.242292 0.064 Uiso 1 1 calc R U . . .
H15B H 0.918301 0.542563 0.206362 0.064 Uiso 1 1 calc R U . . .
C16A C 0.7567(4) 0.4135(5) 0.19910(15) 0.0491(13) Uani 1 1 d . . . . .
H16A H 0.736372 0.308432 0.213152 0.059 Uiso 1 1 calc R U . . .
O16A O 0.7572(3) 0.3932(4) 0.14848(10) 0.0552(9) Uani 1 1 d . . . . .
C17A C 0.6602(4) 0.5447(5) 0.20361(15) 0.0449(12) Uani 1 1 d . . . . .
H17A H 0.600644 0.495717 0.220820 0.054 Uiso 1 1 calc R U . . .
C18A C 0.7685(4) 0.8216(5) 0.20438(15) 0.0611(14) Uani 1 1 d . . . . .
H18A H 0.700827 0.880542 0.187419 0.092 Uiso 1 1 calc R U . . .
H18B H 0.812249 0.773378 0.181481 0.092 Uiso 1 1 calc R U . . .
H18C H 0.819174 0.896811 0.224972 0.092 Uiso 1 1 calc R U . . .
C19A C 0.9699(4) 1.0496(5) 0.34368(14) 0.0536(13) Uani 1 1 d . . . . .
H19D H 0.999129 1.011911 0.315431 0.080 Uiso 1 1 calc R U . . .
H19E H 1.032525 1.105943 0.364751 0.080 Uiso 1 1 calc R U . . .
H19F H 0.904290 1.123957 0.334245 0.080 Uiso 1 1 calc R U . . .
C20A C 0.6020(4) 0.5796(6) 0.15167(15) 0.0577(14) Uani 1 1 d . . . . .
H20A H 0.640875 0.676832 0.140413 0.069 Uiso 1 1 calc R U . . .
C21A C 0.4677(5) 0.6128(7) 0.14440(18) 0.098(2) Uani 1 1 d . . . . .
H21A H 0.453069 0.711034 0.161713 0.148 Uiso 1 1 calc R U . . .
H21B H 0.428240 0.520569 0.156344 0.148 Uiso 1 1 calc R U . . .
H21C H 0.437669 0.627703 0.110571 0.148 Uiso 1 1 calc R U . . .
C22A C 0.6383(5) 0.4265(6) 0.12460(17) 0.0517(13) Uani 1 1 d . . . . .
C23A C 0.6404(5) 0.4495(6) 0.07128(16) 0.0664(15) Uani 1 1 d . . . . .
H23A H 0.699495 0.532331 0.067138 0.080 Uiso 1 1 calc R U . . .
H23B H 0.563164 0.489157 0.055327 0.080 Uiso 1 1 calc R U . . .
C24A C 0.6698(5) 0.2878(7) 0.04782(16) 0.0748(17) Uani 1 1 d . . . . .
H24A H 0.660974 0.303035 0.013103 0.090 Uiso 1 1 calc R U . . .
H24B H 0.752057 0.258053 0.059849 0.090 Uiso 1 1 calc R U . . .
C25A C 0.5888(5) 0.1492(7) 0.05857(19) 0.0759(17) Uani 1 1 d . . . . .
H25A H 0.507162 0.173374 0.042538 0.091 Uiso 1 1 calc R U . . .
C26A C 0.5914(5) 0.1423(6) 0.1130(2) 0.0792(17) Uani 1 1 d . . . . .
H26A H 0.536648 0.057329 0.120036 0.095 Uiso 1 1 calc R U . . .
H26B H 0.670909 0.111394 0.128838 0.095 Uiso 1 1 calc R U . . .
O26A O 0.5596(3) 0.2966(4) 0.13237(11) 0.0636(9) Uani 1 1 d . . . . .
C27A C 0.6272(6) -0.0188(7) 0.0403(2) 0.121(3) Uani 1 1 d . . . . .
H27A H 0.571610 -0.102709 0.046029 0.182 Uiso 1 1 calc R U . . .
H27B H 0.705353 -0.046574 0.057120 0.182 Uiso 1 1 calc R U . . .
H27C H 0.628633 -0.011739 0.006200 0.182 Uiso 1 1 calc R U . . .
C1B C 0.4448(5) 0.5174(5) 0.37360(15) 0.0569(15) Uani 1 1 d . . . . .
H1BA H 0.444328 0.587618 0.345530 0.068 Uiso 1 1 calc R U . . .
H1BB H 0.365881 0.521673 0.382209 0.068 Uiso 1 1 calc R U . . .
C2B C 0.5352(5) 0.5869(5) 0.41577(15) 0.0593(14) Uani 1 1 d . . . . .
H2BA H 0.612160 0.598677 0.405674 0.071 Uiso 1 1 calc R U . . .
H2BB H 0.509448 0.695833 0.424239 0.071 Uiso 1 1 calc R U . . .
C3B C 0.5480(4) 0.4758(5) 0.45974(15) 0.0455(12) Uani 1 1 d . . . . .
H3BA H 0.470366 0.474211 0.470417 0.055 Uiso 1 1 calc R U . . .
O3B O 0.6325(3) 0.5394(4) 0.49918(12) 0.0551(10) Uani 1 1 d . . . . .
H3B H 0.695(4) 0.553(7) 0.4956(19) 0.083 Uiso 1 1 d . U . . .
C4B C 0.5756(4) 0.2995(4) 0.44750(14) 0.0417(11) Uani 1 1 d . . . . .
H4BA H 0.578215 0.230880 0.476022 0.050 Uiso 1 1 calc R U . . .
H4BB H 0.653596 0.295488 0.437963 0.050 Uiso 1 1 calc R U . . .
C5B C 0.4826(4) 0.2302(5) 0.40659(15) 0.0370(11) Uani 1 1 d . . . . .
C6B C 0.5052(4) 0.0506(4) 0.39564(14) 0.0404(12) Uani 1 1 d . . . . .
H6BA H 0.506502 -0.014434 0.424779 0.048 Uiso 1 1 calc R U . . .
H6BB H 0.582957 0.041061 0.386091 0.048 Uiso 1 1 calc R U . . .
O6B O 0.3680(3) 0.2416(3) 0.42232(10) 0.0468(9) Uani 1 1 d . . . . .
H6B H 0.365(4) 0.172(5) 0.4452(15) 0.070 Uiso 1 1 d . U . . .
C7B C 0.4107(4) -0.0196(4) 0.35550(15) 0.0463(13) Uani 1 1 d . . . . .
H7BA H 0.336263 -0.030334 0.367690 0.056 Uiso 1 1 calc R U . . .
H7BB H 0.435050 -0.129674 0.347378 0.056 Uiso 1 1 calc R U . . .
C8B C 0.3887(4) 0.0855(4) 0.30925(14) 0.0385(11) Uani 1 1 d . . . . .
H8BA H 0.459547 0.080557 0.293745 0.046 Uiso 1 1 calc R U . . .
C9B C 0.3664(4) 0.2675(4) 0.32233(14) 0.0377(11) Uani 1 1 d . . . . .
H9BA H 0.296267 0.266565 0.338334 0.045 Uiso 1 1 calc R U . . .
C10B C 0.4710(4) 0.3382(5) 0.35993(14) 0.0387(11) Uani 1 1 d . . . . .
C11B C 0.3329(4) 0.3746(4) 0.27669(15) 0.0576(15) Uani 1 1 d . . . . .
H11C H 0.400683 0.381218 0.259962 0.069 Uiso 1 1 calc R U . . .
H11D H 0.314476 0.485860 0.286098 0.069 Uiso 1 1 calc R U . . .
C12B C 0.2248(5) 0.3038(5) 0.24198(16) 0.0603(14) Uani 1 1 d . . . . .
H12C H 0.155049 0.306499 0.257612 0.072 Uiso 1 1 calc R U . . .
H12D H 0.208531 0.372202 0.213203 0.072 Uiso 1 1 calc R U . . .
C13B C 0.2477(4) 0.1264(5) 0.22752(14) 0.0409(11) Uani 1 1 d . . . . .
C14B C 0.2824(4) 0.0218(4) 0.27420(14) 0.0380(11) Uani 1 1 d . . . . .
H14B H 0.214551 0.031349 0.291365 0.046 Uiso 1 1 calc R U . . .
C15B C 0.2783(4) -0.1545(5) 0.25548(15) 0.0466(12) Uani 1 1 d . . . . .
H15C H 0.266426 -0.232429 0.280517 0.056 Uiso 1 1 calc R U . . .
H15D H 0.351154 -0.182526 0.243750 0.056 Uiso 1 1 calc R U . . .
C16B C 0.1700(4) -0.1540(5) 0.21367(15) 0.0486(13) Uani 1 1 d . . . . .
H16B H 0.103016 -0.215878 0.222665 0.058 Uiso 1 1 calc R U . . .
O16B O 0.1997(3) -0.2151(3) 0.16943(10) 0.0493(8) Uani 1 1 d . . . . .
C17B C 0.1361(4) 0.0298(5) 0.20342(14) 0.0430(12) Uani 1 1 d . . . . .
H17B H 0.068492 0.058461 0.219266 0.052 Uiso 1 1 calc R U . . .
C18B C 0.3478(4) 0.1214(5) 0.19662(14) 0.0563(13) Uani 1 1 d . . . . .
H18D H 0.422158 0.151734 0.216266 0.084 Uiso 1 1 calc R U . . .
H18E H 0.329481 0.197748 0.170183 0.084 Uiso 1 1 calc R U . . .
H18F H 0.353855 0.011611 0.184204 0.084 Uiso 1 1 calc R U . . .
C19B C 0.5890(4) 0.3350(5) 0.33941(15) 0.0572(14) Uani 1 1 d . . . . .
H19A H 0.610919 0.222398 0.334410 0.086 Uiso 1 1 calc R U . . .
H19B H 0.650933 0.387203 0.361924 0.086 Uiso 1 1 calc R U . . .
H19C H 0.578403 0.393344 0.309178 0.086 Uiso 1 1 calc R U . . .
C20B C 0.0968(4) 0.0356(5) 0.14852(15) 0.0501(13) Uani 1 1 d . . . . .
H20B H 0.151655 0.108460 0.134994 0.060 Uiso 1 1 calc R U . . .
C21B C -0.0299(5) 0.1001(6) 0.13248(16) 0.0747(16) Uani 1 1 d . . . . .
H21D H -0.033516 0.214745 0.141096 0.112 Uiso 1 1 calc R U . . .
H21E H -0.084112 0.037705 0.148198 0.112 Uiso 1 1 calc R U . . .
H21F H -0.051871 0.088445 0.098060 0.112 Uiso 1 1 calc R U . . .
C22B C 0.1157(5) -0.1431(5) 0.13173(15) 0.0496(13) Uani 1 1 d . . . . .
C23B C 0.1649(5) -0.1518(5) 0.08487(15) 0.0587(15) Uani 1 1 d . . . . .
H23C H 0.245212 -0.107240 0.090210 0.070 Uiso 1 1 calc R U . . .
H23D H 0.116308 -0.083212 0.060818 0.070 Uiso 1 1 calc R U . . .
C24B C 0.1674(5) -0.3274(6) 0.06540(17) 0.0709(16) Uani 1 1 d . . . . .
H24C H 0.188836 -0.324335 0.033393 0.085 Uiso 1 1 calc R U . . .
H24D H 0.227731 -0.390934 0.086274 0.085 Uiso 1 1 calc R U . . .
C25B C 0.0475(5) -0.4113(6) 0.06271(16) 0.0635(15) Uani 1 1 d . . . . .
H25B H -0.010529 -0.350662 0.039280 0.076 Uiso 1 1 calc R U . . .
C26B C 0.0096(4) -0.3971(6) 0.11169(16) 0.0600(14) Uani 1 1 d . . . . .
H26C H -0.068309 -0.447559 0.110166 0.072 Uiso 1 1 calc R U . . .
H26D H 0.065542 -0.457597 0.135348 0.072 Uiso 1 1 calc R U . . .
O26B O 0.0043(3) -0.2271(4) 0.12728(10) 0.0551(9) Uani 1 1 d . . . . .
C27B C 0.0495(5) -0.5898(6) 0.04567(18) 0.099(2) Uani 1 1 d . . . . .
H27D H -0.028698 -0.636817 0.043348 0.148 Uiso 1 1 calc R U . . .
H27E H 0.104947 -0.652209 0.068376 0.148 Uiso 1 1 calc R U . . .
H27F H 0.073622 -0.592876 0.014511 0.148 Uiso 1 1 calc R U . . .
O1 O 0.1611(4) 0.4003(5) 0.44457(16) 0.0921(15) Uani 1 1 d . . . . .
H11 H 0.154(6) 0.321(7) 0.460(2) 0.138 Uiso 1 1 d . U . . .
H12 H 0.201(6) 0.364(8) 0.426(2) 0.138 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -3 -10 0.0240
-1 3 11 0.0200
5 0 -1 0.1960
-1 0 0 0.1990
0 1 -4 0.2990
0 -1 4 0.3050
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 C1A C10A 112.6(4) . . ?
C2A C1A H1AA 109.1 . . ?
C10A C1A H1AA 109.1 . . ?
C2A C1A H1AB 109.1 . . ?
C10A C1A H1AB 109.1 . . ?
H1AA C1A H1AB 107.8 . . ?
C3A C2A C1A 112.2(3) . . ?
C3A C2A H2AA 109.2 . . ?
C1A C2A H2AA 109.2 . . ?
C3A C2A H2AB 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
O3A C3A C2A 110.3(3) . . ?
O3A C3A C4A 107.6(4) . . ?
C2A C3A C4A 112.1(4) . . ?
O3A C3A H3AA 109.0 . . ?
C2A C3A H3AA 109.0 . . ?
C4A C3A H3AA 109.0 . . ?
C3A O3A H3A 116(3) . . ?
C3A C4A C5A 112.5(4) . . ?
C3A C4A H4AA 109.1 . . ?
C5A C4A H4AA 109.1 . . ?
C3A C4A H4AB 109.1 . . ?
C5A C4A H4AB 109.1 . . ?
H4AA C4A H4AB 107.8 . . ?
O6A C5A C4A 107.3(3) . . ?
O6A C5A C6A 107.1(3) . . ?
C4A C5A C6A 111.9(4) . . ?
O6A C5A C10A 107.0(3) . . ?
C4A C5A C10A 112.2(3) . . ?
C6A C5A C10A 111.0(3) . . ?
C5A C6A C7A 111.3(4) . . ?
C5A C6A H6AA 109.4 . . ?
C7A C6A H6AA 109.4 . . ?
C5A C6A H6AB 109.4 . . ?
C7A C6A H6AB 109.4 . . ?
H6AA C6A H6AB 108.0 . . ?
C5A O6A H6A 110(3) . . ?
C8A C7A C6A 111.6(3) . . ?
C8A C7A H7AA 109.3 . . ?
C6A C7A H7AA 109.3 . . ?
C8A C7A H7AB 109.3 . . ?
C6A C7A H7AB 109.3 . . ?
H7AA C7A H7AB 108.0 . . ?
C7A C8A C14A 113.6(3) . . ?
C7A C8A C9A 111.9(3) . . ?
C14A C8A C9A 108.2(3) . . ?
C7A C8A H8AA 107.6 . . ?
C14A C8A H8AA 107.6 . . ?
C9A C8A H8AA 107.6 . . ?
C11A C9A C10A 113.6(3) . . ?
C11A C9A C8A 112.3(3) . . ?
C10A C9A C8A 111.7(3) . . ?
C11A C9A H9AA 106.2 . . ?
C10A C9A H9AA 106.2 . . ?
C8A C9A H9AA 106.2 . . ?
C9A C10A C1A 110.4(4) . . ?
C9A C10A C19A 110.5(3) . . ?
C1A C10A C19A 108.4(3) . . ?
C9A C10A C5A 109.7(3) . . ?
C1A C10A C5A 107.2(3) . . ?
C19A C10A C5A 110.5(4) . . ?
C9A C11A C12A 114.7(3) . . ?
C9A C11A H11A 108.6 . . ?
C12A C11A H11A 108.6 . . ?
C9A C11A H11B 108.6 . . ?
C12A C11A H11B 108.6 . . ?
H11A C11A H11B 107.6 . . ?
C13A C12A C11A 112.4(4) . . ?
C13A C12A H12A 109.1 . . ?
C11A C12A H12A 109.1 . . ?
C13A C12A H12B 109.1 . . ?
C11A C12A H12B 109.1 . . ?
H12A C12A H12B 107.8 . . ?
C18A C13A C12A 109.0(3) . . ?
C18A C13A C14A 111.8(4) . . ?
C12A C13A C14A 107.1(3) . . ?
C18A C13A C17A 112.1(3) . . ?
C12A C13A C17A 114.9(4) . . ?
C14A C13A C17A 101.6(3) . . ?
C8A C14A C15A 121.3(4) . . ?
C8A C14A C13A 114.0(3) . . ?
C15A C14A C13A 103.2(3) . . ?
C8A C14A H14A 105.7 . . ?
C15A C14A H14A 105.7 . . ?
C13A C14A H14A 105.7 . . ?
C14A C15A C16A 101.5(4) . . ?
C14A C15A H15A 111.5 . . ?
C16A C15A H15A 111.5 . . ?
C14A C15A H15B 111.5 . . ?
C16A C15A H15B 111.5 . . ?
H15A C15A H15B 109.3 . . ?
O16A C16A C15A 113.4(4) . . ?
O16A C16A C17A 106.4(3) . . ?
C15A C16A C17A 107.0(3) . . ?
O16A C16A H16A 110.0 . . ?
C15A C16A H16A 110.0 . . ?
C17A C16A H16A 110.0 . . ?
C22A O16A C16A 106.3(3) . . ?
C20A C17A C16A 104.3(3) . . ?
C20A C17A C13A 120.0(4) . . ?
C16A C17A C13A 105.5(3) . . ?
C20A C17A H17A 108.8 . . ?
C16A C17A H17A 108.8 . . ?
C13A C17A H17A 108.8 . . ?
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 . . ?
C10A C19A H19D 109.5 . . ?
C10A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C10A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A C21A 114.9(4) . . ?
C17A C20A C22A 102.4(4) . . ?
C21A C20A C22A 114.8(4) . . ?
C17A C20A H20A 108.1 . . ?
C21A C20A H20A 108.1 . . ?
C22A C20A H20A 108.1 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O26A C22A O16A 111.1(4) . . ?
O26A C22A C23A 111.1(4) . . ?
O16A C22A C23A 108.3(4) . . ?
O26A C22A C20A 106.8(4) . . ?
O16A C22A C20A 103.4(4) . . ?
C23A C22A C20A 116.0(4) . . ?
C22A C23A C24A 111.3(4) . . ?
C22A C23A H23A 109.4 . . ?
C24A C23A H23A 109.4 . . ?
C22A C23A H23B 109.4 . . ?
C24A C23A H23B 109.4 . . ?
H23A C23A H23B 108.0 . . ?
C25A C24A C23A 111.2(4) . . ?
C25A C24A H24A 109.4 . . ?
C23A C24A H24A 109.4 . . ?
C25A C24A H24B 109.4 . . ?
C23A C24A H24B 109.4 . . ?
H24A C24A H24B 108.0 . . ?
C24A C25A C26A 108.6(4) . . ?
C24A C25A C27A 111.6(5) . . ?
C26A C25A C27A 110.1(5) . . ?
C24A C25A H25A 108.8 . . ?
C26A C25A H25A 108.8 . . ?
C27A C25A H25A 108.8 . . ?
O26A C26A C25A 112.7(4) . . ?
O26A C26A H26A 109.1 . . ?
C25A C26A H26A 109.1 . . ?
O26A C26A H26B 109.1 . . ?
C25A C26A H26B 109.1 . . ?
H26A C26A H26B 107.8 . . ?
C22A O26A C26A 112.3(4) . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C2B C1B C10B 113.8(4) . . ?
C2B C1B H1BA 108.8 . . ?
C10B C1B H1BA 108.8 . . ?
C2B C1B H1BB 108.8 . . ?
C10B C1B H1BB 108.8 . . ?
H1BA C1B H1BB 107.7 . . ?
C3B C2B C1B 111.7(4) . . ?
C3B C2B H2BA 109.3 . . ?
C1B C2B H2BA 109.3 . . ?
C3B C2B H2BB 109.3 . . ?
C1B C2B H2BB 109.3 . . ?
H2BA C2B H2BB 107.9 . . ?
O3B C3B C4B 112.1(4) . . ?
O3B C3B C2B 112.1(3) . . ?
C4B C3B C2B 111.7(3) . . ?
O3B C3B H3BA 106.9 . . ?
C4B C3B H3BA 106.9 . . ?
C2B C3B H3BA 106.9 . . ?
C3B O3B H3B 119(4) . . ?
C3B C4B C5B 111.8(3) . . ?
C3B C4B H4BA 109.2 . . ?
C5B C4B H4BA 109.2 . . ?
C3B C4B H4BB 109.2 . . ?
C5B C4B H4BB 109.2 . . ?
H4BA C4B H4BB 107.9 . . ?
O6B C5B C6B 108.4(3) . . ?
O6B C5B C4B 107.0(3) . . ?
C6B C5B C4B 112.5(3) . . ?
O6B C5B C10B 105.6(3) . . ?
C6B C5B C10B 111.0(3) . . ?
C4B C5B C10B 111.9(3) . . ?
C5B C6B C7B 112.5(3) . . ?
C5B C6B H6BA 109.1 . . ?
C7B C6B H6BA 109.1 . . ?
C5B C6B H6BB 109.1 . . ?
C7B C6B H6BB 109.1 . . ?
H6BA C6B H6BB 107.8 . . ?
C5B O6B H6B 110(3) . . ?
C6B C7B C8B 114.2(3) . . ?
C6B C7B H7BA 108.7 . . ?
C8B C7B H7BA 108.7 . . ?
C6B C7B H7BB 108.7 . . ?
C8B C7B H7BB 108.7 . . ?
H7BA C7B H7BB 107.6 . . ?
C14B C8B C7B 111.0(3) . . ?
C14B C8B C9B 109.4(3) . . ?
C7B C8B C9B 109.6(3) . . ?
C14B C8B H8BA 108.9 . . ?
C7B C8B H8BA 108.9 . . ?
C9B C8B H8BA 108.9 . . ?
C11B C9B C8B 111.4(3) . . ?
C11B C9B C10B 114.1(3) . . ?
C8B C9B C10B 111.8(3) . . ?
C11B C9B H9BA 106.3 . . ?
C8B C9B H9BA 106.3 . . ?
C10B C9B H9BA 106.3 . . ?
C1B C10B C19B 109.0(4) . . ?
C1B C10B C9B 110.8(4) . . ?
C19B C10B C9B 110.7(3) . . ?
C1B C10B C5B 108.0(3) . . ?
C19B C10B C5B 110.4(3) . . ?
C9B C10B C5B 107.9(3) . . ?
C9B C11B C12B 112.0(3) . . ?
C9B C11B H11C 109.2 . . ?
C12B C11B H11C 109.2 . . ?
C9B C11B H11D 109.2 . . ?
C12B C11B H11D 109.2 . . ?
H11C C11B H11D 107.9 . . ?
C13B C12B C11B 111.3(4) . . ?
C13B C12B H12C 109.4 . . ?
C11B C12B H12C 109.4 . . ?
C13B C12B H12D 109.4 . . ?
C11B C12B H12D 109.4 . . ?
H12C C12B H12D 108.0 . . ?
C12B C13B C17B 115.3(4) . . ?
C12B C13B C18B 110.5(4) . . ?
C17B C13B C18B 111.7(3) . . ?
C12B C13B C14B 108.5(3) . . ?
C17B C13B C14B 99.6(3) . . ?
C18B C13B C14B 110.7(4) . . ?
C8B C14B C15B 121.2(4) . . ?
C8B C14B C13B 115.1(3) . . ?
C15B C14B C13B 103.3(3) . . ?
C8B C14B H14B 105.3 . . ?
C15B C14B H14B 105.3 . . ?
C13B C14B H14B 105.3 . . ?
C14B C15B C16B 103.5(3) . . ?
C14B C15B H15C 111.1 . . ?
C16B C15B H15C 111.1 . . ?
C14B C15B H15D 111.1 . . ?
C16B C15B H15D 111.1 . . ?
H15C C15B H15D 109.0 . . ?
O16B C16B C15B 112.4(4) . . ?
O16B C16B C17B 105.0(3) . . ?
C15B C16B C17B 106.5(3) . . ?
O16B C16B H16B 110.9 . . ?
C15B C16B H16B 110.9 . . ?
C17B C16B H16B 110.9 . . ?
C22B O16B C16B 106.0(3) . . ?
C20B C17B C13B 120.2(4) . . ?
C20B C17B C16B 103.7(3) . . ?
C13B C17B C16B 104.1(3) . . ?
C20B C17B H17B 109.4 . . ?
C13B C17B H17B 109.4 . . ?
C16B C17B H17B 109.4 . . ?
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 . . ?
C10B C19B H19A 109.5 . . ?
C10B C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C10B C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C21B C20B C17B 114.0(4) . . ?
C21B C20B C22B 113.7(4) . . ?
C17B C20B C22B 104.3(3) . . ?
C21B C20B H20B 108.2 . . ?
C17B C20B H20B 108.2 . . ?
C22B C20B H20B 108.2 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
O16B C22B O26B 110.2(3) . . ?
O16B C22B C23B 109.0(4) . . ?
O26B C22B C23B 110.9(4) . . ?
O16B C22B C20B 105.4(3) . . ?
O26B C22B C20B 107.7(4) . . ?
C23B C22B C20B 113.5(4) . . ?
C22B C23B C24B 112.8(4) . . ?
C22B C23B H23C 109.0 . . ?
C24B C23B H23C 109.0 . . ?
C22B C23B H23D 109.0 . . ?
C24B C23B H23D 109.0 . . ?
H23C C23B H23D 107.8 . . ?
C25B C24B C23B 111.3(4) . . ?
C25B C24B H24C 109.4 . . ?
C23B C24B H24C 109.4 . . ?
C25B C24B H24D 109.4 . . ?
C23B C24B H24D 109.4 . . ?
H24C C24B H24D 108.0 . . ?
C26B C25B C24B 108.4(4) . . ?
C26B C25B C27B 112.3(4) . . ?
C24B C25B C27B 112.2(5) . . ?
C26B C25B H25B 107.9 . . ?
C24B C25B H25B 107.9 . . ?
C27B C25B H25B 107.9 . . ?
O26B C26B C25B 112.3(4) . . ?
O26B C26B H26C 109.1 . . ?
C25B C26B H26C 109.1 . . ?
O26B C26B H26D 109.1 . . ?
C25B C26B H26D 109.1 . . ?
H26C C26B H26D 107.9 . . ?
C22B O26B C26B 113.4(4) . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
H11 O1 H12 100(6) . . ?
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
C1A C2A 1.532(5) . ?
C1A C10A 1.547(5) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C2A C3A 1.518(5) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A O3A 1.445(5) . ?
C3A C4A 1.525(5) . ?
C3A H3AA 0.9800 . ?
O3A H3A 0.94(4) . ?
C4A C5A 1.527(5) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C5A O6A 1.465(4) . ?
C5A C6A 1.531(5) . ?
C5A C10A 1.557(5) . ?
C6A C7A 1.543(5) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
O6A H6A 0.91(4) . ?
C7A C8A 1.518(5) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C8A C14A 1.522(5) . ?
C8A C9A 1.563(5) . ?
C8A H8AA 0.9800 . ?
C9A C11A 1.520(5) . ?
C9A C10A 1.545(5) . ?
C9A H9AA 0.9800 . ?
C10A C19A 1.551(5) . ?
C11A C12A 1.535(5) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A C13A 1.531(5) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C18A 1.528(5) . ?
C13A C14A 1.543(5) . ?
C13A C17A 1.550(5) . ?
C14A C15A 1.531(5) . ?
C14A H14A 0.9800 . ?
C15A C16A 1.535(6) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A O16A 1.431(4) . ?
C16A C17A 1.548(5) . ?
C16A H16A 0.9800 . ?
O16A C22A 1.429(5) . ?
C17A C20A 1.520(5) . ?
C17A H17A 0.9800 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A C21A 1.531(6) . ?
C20A C22A 1.544(6) . ?
C20A H20A 0.9800 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A O26A 1.420(5) . ?
C22A C23A 1.512(6) . ?
C23A C24A 1.526(6) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C24A C25A 1.513(6) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C25A C26A 1.523(6) . ?
C25A C27A 1.542(6) . ?
C25A H25A 0.9800 . ?
C26A O26A 1.432(5) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C1B C2B 1.536(6) . ?
C1B C10B 1.540(5) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C2B C3B 1.513(5) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B O3B 1.432(5) . ?
C3B C4B 1.511(5) . ?
C3B H3BA 0.9800 . ?
O3B H3B 0.75(5) . ?
C4B C5B 1.529(5) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C5B O6B 1.449(5) . ?
C5B C6B 1.514(5) . ?
C5B C10B 1.561(5) . ?
C6B C7B 1.528(5) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
O6B H6B 0.86(4) . ?
C7B C8B 1.536(5) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8B C14B 1.513(5) . ?
C8B C9B 1.548(5) . ?
C8B H8BA 0.9800 . ?
C9B C11B 1.539(5) . ?
C9B C10B 1.559(5) . ?
C9B H9BA 0.9800 . ?
C10B C19B 1.549(5) . ?
C11B C12B 1.544(6) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C13B 1.524(5) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C17B 1.544(6) . ?
C13B C18B 1.545(5) . ?
C13B C14B 1.552(5) . ?
C14B C15B 1.517(5) . ?
C14B H14B 0.9800 . ?
C15B C16B 1.549(6) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B O16B 1.429(5) . ?
C16B C17B 1.549(5) . ?
C16B H16B 0.9800 . ?
O16B C22B 1.424(5) . ?
C17B C20B 1.530(5) . ?
C17B H17B 0.9800 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19A 0.9600 . ?
C19B H19B 0.9600 . ?
C19B H19C 0.9600 . ?
C20B C21B 1.528(6) . ?
C20B C22B 1.546(6) . ?
C20B H20B 0.9800 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B O26B 1.425(5) . ?
C22B C23B 1.516(5) . ?
C23B C24B 1.523(5) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C24B C25B 1.514(6) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25B C26B 1.513(5) . ?
C25B C27B 1.521(6) . ?
C25B H25B 0.9800 . ?
C26B O26B 1.447(5) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
O1 H11 0.79(6) . ?
O1 H12 0.80(6) . ?
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 H3A O6A 0.94(4) 1.86(4) 2.754(4) 158(4) 2_756 yes
O6A H6A O1 0.91(4) 1.98(4) 2.884(5) 175(4) 1_655 yes
O3B H3B O3A 0.75(5) 2.02(5) 2.760(4) 171(6) 2_746 yes
O6B H6B O3B 0.86(4) 1.89(4) 2.744(4) 173(4) 2_646 yes
O1 H11 O3A 0.79(6) 2.26(6) 3.046(5) 177(7) 1_445 yes
O1 H12 O6B 0.80(6) 2.16(7) 2.842(5) 143(7) . 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
C10A C1A C2A C3A -55.7(5) . . . . ?
C1A C2A C3A O3A 170.8(3) . . . . ?
C1A C2A C3A C4A 51.0(5) . . . . ?
O3A C3A C4A C5A -172.7(3) . . . . ?
C2A C3A C4A C5A -51.4(5) . . . . ?
C3A C4A C5A O6A -61.6(4) . . . . ?
C3A C4A C5A C6A -178.8(3) . . . . ?
C3A C4A C5A C10A 55.6(5) . . . . ?
O6A C5A C6A C7A 59.0(4) . . . . ?
C4A C5A C6A C7A 176.3(4) . . . . ?
C10A C5A C6A C7A -57.5(4) . . . . ?
C5A C6A C7A C8A 55.6(5) . . . . ?
C6A C7A C8A C14A -176.2(4) . . . . ?
C6A C7A C8A C9A -53.3(5) . . . . ?
C7A C8A C9A C11A -177.2(4) . . . . ?
C14A C8A C9A C11A -51.2(4) . . . . ?
C7A C8A C9A C10A 53.9(4) . . . . ?
C14A C8A C9A C10A 179.8(3) . . . . ?
C11A C9A C10A C1A 59.0(5) . . . . ?
C8A C9A C10A C1A -172.8(3) . . . . ?
C11A C9A C10A C19A -60.9(5) . . . . ?
C8A C9A C10A C19A 67.3(4) . . . . ?
C11A C9A C10A C5A 176.9(4) . . . . ?
C8A C9A C10A C5A -54.8(4) . . . . ?
C2A C1A C10A C9A 176.6(3) . . . . ?
C2A C1A C10A C19A -62.3(5) . . . . ?
C2A C1A C10A C5A 57.1(4) . . . . ?
O6A C5A C10A C9A -59.4(4) . . . . ?
C4A C5A C10A C9A -176.9(3) . . . . ?
C6A C5A C10A C9A 57.2(4) . . . . ?
O6A C5A C10A C1A 60.5(4) . . . . ?
C4A C5A C10A C1A -57.0(4) . . . . ?
C6A C5A C10A C1A 177.0(3) . . . . ?
O6A C5A C10A C19A 178.5(3) . . . . ?
C4A C5A C10A C19A 61.0(4) . . . . ?
C6A C5A C10A C19A -65.0(4) . . . . ?
C10A C9A C11A C12A 176.7(4) . . . . ?
C8A C9A C11A C12A 48.7(5) . . . . ?
C9A C11A C12A C13A -51.1(5) . . . . ?
C11A C12A C13A C18A -66.8(5) . . . . ?
C11A C12A C13A C14A 54.3(4) . . . . ?
C11A C12A C13A C17A 166.4(4) . . . . ?
C7A C8A C14A C15A -50.9(5) . . . . ?
C9A C8A C14A C15A -175.8(3) . . . . ?
C7A C8A C14A C13A -175.1(4) . . . . ?
C9A C8A C14A C13A 59.9(4) . . . . ?
C18A C13A C14A C8A 57.7(5) . . . . ?
C12A C13A C14A C8A -61.7(5) . . . . ?
C17A C13A C14A C8A 177.5(4) . . . . ?
C18A C13A C14A C15A -75.7(4) . . . . ?
C12A C13A C14A C15A 164.9(3) . . . . ?
C17A C13A C14A C15A 44.0(4) . . . . ?
C8A C14A C15A C16A -173.3(4) . . . . ?
C13A C14A C15A C16A -44.2(4) . . . . ?
C14A C15A C16A O16A 144.3(3) . . . . ?
C14A C15A C16A C17A 27.3(4) . . . . ?
C15A C16A O16A C22A -147.2(4) . . . . ?
C17A C16A O16A C22A -29.9(4) . . . . ?
O16A C16A C17A C20A 5.2(5) . . . . ?
C15A C16A C17A C20A 126.8(4) . . . . ?
O16A C16A C17A C13A -122.0(3) . . . . ?
C15A C16A C17A C13A -0.5(5) . . . . ?
C18A C13A C17A C20A -23.8(6) . . . . ?
C12A C13A C17A C20A 101.4(5) . . . . ?
C14A C13A C17A C20A -143.4(4) . . . . ?
C18A C13A C17A C16A 93.3(4) . . . . ?
C12A C13A C17A C16A -141.5(4) . . . . ?
C14A C13A C17A C16A -26.3(4) . . . . ?
C16A C17A C20A C21A 144.1(4) . . . . ?
C13A C17A C20A C21A -98.2(5) . . . . ?
C16A C17A C20A C22A 18.9(5) . . . . ?
C13A C17A C20A C22A 136.7(4) . . . . ?
C16A O16A C22A O26A -71.9(4) . . . . ?
C16A O16A C22A C23A 165.9(4) . . . . ?
C16A O16A C22A C20A 42.3(4) . . . . ?
C17A C20A C22A O26A 80.0(4) . . . . ?
C21A C20A C22A O26A -45.3(5) . . . . ?
C17A C20A C22A O16A -37.3(5) . . . . ?
C21A C20A C22A O16A -162.5(4) . . . . ?
C17A C20A C22A C23A -155.7(4) . . . . ?
C21A C20A C22A C23A 79.1(6) . . . . ?
O26A C22A C23A C24A -54.3(6) . . . . ?
O16A C22A C23A C24A 67.9(5) . . . . ?
C20A C22A C23A C24A -176.5(5) . . . . ?
C22A C23A C24A C25A 52.2(6) . . . . ?
C23A C24A C25A C26A -51.7(6) . . . . ?
C23A C24A C25A C27A -173.2(4) . . . . ?
C24A C25A C26A O26A 55.9(6) . . . . ?
C27A C25A C26A O26A 178.4(5) . . . . ?
O16A C22A O26A C26A -62.2(5) . . . . ?
C23A C22A O26A C26A 58.4(5) . . . . ?
C20A C22A O26A C26A -174.2(4) . . . . ?
C25A C26A O26A C22A -60.4(6) . . . . ?
C10B C1B C2B C3B -54.0(5) . . . . ?
C1B C2B C3B O3B 179.7(4) . . . . ?
C1B C2B C3B C4B 53.1(5) . . . . ?
O3B C3B C4B C5B 177.9(3) . . . . ?
C2B C3B C4B C5B -55.4(5) . . . . ?
C3B C4B C5B O6B -58.0(4) . . . . ?
C3B C4B C5B C6B -176.9(4) . . . . ?
C3B C4B C5B C10B 57.2(5) . . . . ?
O6B C5B C6B C7B 60.6(4) . . . . ?
C4B C5B C6B C7B 178.8(3) . . . . ?
C10B C5B C6B C7B -54.9(5) . . . . ?
C5B C6B C7B C8B 51.5(5) . . . . ?
C6B C7B C8B C14B -171.8(4) . . . . ?
C6B C7B C8B C9B -50.9(5) . . . . ?
C14B C8B C9B C11B -53.1(5) . . . . ?
C7B C8B C9B C11B -175.0(4) . . . . ?
C14B C8B C9B C10B 177.9(3) . . . . ?
C7B C8B C9B C10B 56.0(4) . . . . ?
C2B C1B C10B C19B -66.3(5) . . . . ?
C2B C1B C10B C9B 171.7(4) . . . . ?
C2B C1B C10B C5B 53.6(5) . . . . ?
C11B C9B C10B C1B 54.3(5) . . . . ?
C8B C9B C10B C1B -178.1(3) . . . . ?
C11B C9B C10B C19B -66.8(4) . . . . ?
C8B C9B C10B C19B 60.8(4) . . . . ?
C11B C9B C10B C5B 172.4(3) . . . . ?
C8B C9B C10B C5B -60.0(4) . . . . ?
O6B C5B C10B C1B 61.2(4) . . . . ?
C6B C5B C10B C1B 178.5(4) . . . . ?
C4B C5B C10B C1B -54.8(5) . . . . ?
O6B C5B C10B C19B -179.7(3) . . . . ?
C6B C5B C10B C19B -62.4(4) . . . . ?
C4B C5B C10B C19B 64.3(4) . . . . ?
O6B C5B C10B C9B -58.7(4) . . . . ?
C6B C5B C10B C9B 58.6(4) . . . . ?
C4B C5B C10B C9B -174.7(3) . . . . ?
C8B C9B C11B C12B 55.2(5) . . . . ?
C10B C9B C11B C12B -177.0(4) . . . . ?
C9B C11B C12B C13B -56.9(5) . . . . ?
C11B C12B C13B C17B 165.6(4) . . . . ?
C11B C12B C13B C18B -66.5(5) . . . . ?
C11B C12B C13B C14B 55.0(5) . . . . ?
C7B C8B C14B C15B -58.1(5) . . . . ?
C9B C8B C14B C15B -179.1(3) . . . . ?
C7B C8B C14B C13B 176.4(3) . . . . ?
C9B C8B C14B C13B 55.3(4) . . . . ?
C12B C13B C14B C8B -56.6(5) . . . . ?
C17B C13B C14B C8B -177.4(4) . . . . ?
C18B C13B C14B C8B 64.8(4) . . . . ?
C12B C13B C14B C15B 169.1(4) . . . . ?
C17B C13B C14B C15B 48.2(4) . . . . ?
C18B C13B C14B C15B -69.5(4) . . . . ?
C8B C14B C15B C16B -168.4(4) . . . . ?
C13B C14B C15B C16B -37.6(4) . . . . ?
C14B C15B C16B O16B 126.8(4) . . . . ?
C14B C15B C16B C17B 12.4(5) . . . . ?
C15B C16B O16B C22B -154.9(3) . . . . ?
C17B C16B O16B C22B -39.6(4) . . . . ?
C12B C13B C17B C20B 89.3(5) . . . . ?
C18B C13B C17B C20B -37.9(5) . . . . ?
C14B C13B C17B C20B -154.8(4) . . . . ?
C12B C13B C17B C16B -155.3(4) . . . . ?
C18B C13B C17B C16B 77.5(4) . . . . ?
C14B C13B C17B C16B -39.4(4) . . . . ?
O16B C16B C17B C20B 24.6(5) . . . . ?
C15B C16B C17B C20B 144.0(4) . . . . ?
O16B C16B C17B C13B -101.9(4) . . . . ?
C15B C16B C17B C13B 17.5(5) . . . . ?
C13B C17B C20B C21B -121.8(4) . . . . ?
C16B C17B C20B C21B 122.6(4) . . . . ?
C13B C17B C20B C22B 113.6(4) . . . . ?
C16B C17B C20B C22B -2.0(5) . . . . ?
C16B O16B C22B O26B -77.6(4) . . . . ?
C16B O16B C22B C23B 160.5(3) . . . . ?
C16B O16B C22B C20B 38.3(4) . . . . ?
C21B C20B C22B O16B -146.0(4) . . . . ?
C17B C20B C22B O16B -21.3(5) . . . . ?
C21B C20B C22B O26B -28.4(5) . . . . ?
C17B C20B C22B O26B 96.3(4) . . . . ?
C21B C20B C22B C23B 94.7(5) . . . . ?
C17B C20B C22B C23B -140.5(4) . . . . ?
O16B C22B C23B C24B 70.5(5) . . . . ?
O26B C22B C23B C24B -51.0(6) . . . . ?
C20B C22B C23B C24B -172.4(4) . . . . ?
C22B C23B C24B C25B 51.1(6) . . . . ?
C23B C24B C25B C26B -52.6(5) . . . . ?
C23B C24B C25B C27B -177.2(4) . . . . ?
C24B C25B C26B O26B 57.1(5) . . . . ?
C27B C25B C26B O26B -178.3(4) . . . . ?
O16B C22B O26B C26B -65.5(4) . . . . ?
C23B C22B O26B C26B 55.3(5) . . . . ?
C20B C22B O26B C26B -180.0(3) . . . . ?
C25B C26B O26B C22B -60.2(5) . . . . ?
