#------------------------------------------------------------------------------
#$Date: 2022-09-07 03:35:12 +0300 (Wed, 07 Sep 2022) $
#$Revision: 277701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/88/7158864.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_7158864
loop_
_publ_author_name
'Churchman, Luke R.'
'Salisbury, Lauren J.'
'De Voss, James Joseph'
_publ_section_title
;
 Synthesis of Obtusifoliol and Analogues as CYP51 Substrates
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01307J
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_sum            'C29 H51.5 O1.75'
_chemical_formula_weight         428.2
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2021-12-13T11:36:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-01-12 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.619(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.3918(15)
_cell_length_b                   6.3858(9)
_cell_length_c                   62.756(5)
_cell_measurement_reflns_used    2592
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      71.51
_cell_measurement_theta_min      4.82
_cell_measurement_wavelength     1.54184
_cell_volume                     5349.3(11)
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_collection       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.02
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type
'Agilent Technologies Xcalibur, EosS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.049657
_diffrn_orient_matrix_UB_12      -0.072622
_diffrn_orient_matrix_UB_13      -0.043068
_diffrn_orient_matrix_UB_21      -0.189534
_diffrn_orient_matrix_UB_22      -0.000087
_diffrn_orient_matrix_UB_23      0.024131
_diffrn_orient_matrix_UB_31      -0.053243
_diffrn_orient_matrix_UB_32      0.068073
_diffrn_orient_matrix_UB_33      -0.045877
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            11679
_diffrn_reflns_point_group_measured_fraction_full 0.755
_diffrn_reflns_point_group_measured_fraction_max 0.755
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        62.493
_diffrn_reflns_theta_max         62.493
_diffrn_reflns_theta_min         3.785
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 902 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     571
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0575P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1443
_reflns_Friedel_coverage         0.39
_reflns_Friedel_fraction_full    0.472
_reflns_Friedel_fraction_max     0.472
_reflns_number_gt                4736
_reflns_number_total             6449
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob01307j2.cif
_cod_data_source_block           2108lc3-04b
_cod_original_sg_symbol_H-M      'I 2'
_cod_original_formula_sum        'C29 H51.50 O1.75'
_cod_database_code               7158864
_shelx_shelxl_version_number     2018/1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.0587(4) 0.7855(8) 0.56884(7) 0.0446(12) Uani 1 1 d . . . . .
H1AA H -0.009979 0.810912 0.573005 0.053 Uiso 1 1 calc R U . . .
H1AB H 0.103679 0.88944 0.576376 0.053 Uiso 1 1 calc R U . . .
C2A C 0.0604(4) 0.8170(9) 0.54479(7) 0.0505(13) Uani 1 1 d . . . . .
H2AA H 0.011937 0.720195 0.537213 0.061 Uiso 1 1 calc R U . . .
H2AB H 0.039622 0.962054 0.54105 0.061 Uiso 1 1 calc R U . . .
C3A C 0.1638(4) 0.7773(9) 0.53758(7) 0.0500(14) Uani 1 1 d . . . . .
H3A H 0.210482 0.88415 0.544489 0.06 Uiso 1 1 calc R U . . .
C4A C 0.2035(4) 0.5613(9) 0.54400(7) 0.0460(12) Uani 1 1 d . . . . .
H4A H 0.160515 0.454791 0.535985 0.055 Uiso 1 1 calc R U . . .
C5A C 0.1971(3) 0.5223(9) 0.56828(7) 0.0424(12) Uani 1 1 d . . . . .
H5A H 0.244796 0.621408 0.576122 0.051 Uiso 1 1 calc R U . . .
C6A C 0.2307(4) 0.3000(9) 0.57451(7) 0.0465(13) Uani 1 1 d . . . . .
H6AA H 0.194583 0.199188 0.564681 0.056 Uiso 1 1 calc R U . . .
H6AB H 0.303167 0.286001 0.572726 0.056 Uiso 1 1 calc R U . . .
C7A C 0.2120(4) 0.2449(8) 0.59702(7) 0.0426(12) Uani 1 1 d . . . . .
H7A H 0.2424 0.121345 0.602973 0.051 Uiso 1 1 calc R U . . .
C8A C 0.1557(3) 0.3577(8) 0.60925(7) 0.0363(11) Uani 1 1 d . . . . .
C9A C 0.1018(3) 0.5553(8) 0.60083(7) 0.0363(10) Uani 1 1 d . . . . .
H9A H 0.145486 0.675808 0.605734 0.044 Uiso 1 1 calc R U . . .
C10A C 0.0919(3) 0.5643(8) 0.57594(7) 0.0369(11) Uani 1 1 d . . . . .
C11A C 0.0008(3) 0.5894(8) 0.61052(7) 0.0418(12) Uani 1 1 d . . . . .
H11A H -0.020382 0.73625 0.607889 0.05 Uiso 1 1 calc R U . . .
H11B H -0.050008 0.498106 0.602871 0.05 Uiso 1 1 calc R U . . .
C12A C 0.0013(4) 0.5451(8) 0.63458(7) 0.0412(12) Uani 1 1 d . . . . .
H12A H 0.042952 0.651199 0.642623 0.049 Uiso 1 1 calc R U . . .
H12B H -0.067838 0.55608 0.639005 0.049 Uiso 1 1 calc R U . . .
C13A C 0.0426(3) 0.3268(8) 0.63992(7) 0.0364(11) Uani 1 1 d . . . . .
C14A C 0.1516(3) 0.3150(8) 0.63307(7) 0.0363(10) Uani 1 1 d . . . . .
C15A C 0.1843(3) 0.0982(8) 0.64126(7) 0.0414(12) Uani 1 1 d . . . . .
H15A H 0.258285 0.086847 0.642916 0.05 Uiso 1 1 calc R U . . .
H15B H 0.157231 -0.012993 0.631441 0.05 Uiso 1 1 calc R U . . .
C16A C 0.1394(3) 0.0832(9) 0.66316(7) 0.0432(12) Uani 1 1 d . . . . .
H16A H 0.192273 0.105851 0.6749 0.052 Uiso 1 1 calc R U . . .
H16B H 0.10964 -0.056941 0.664959 0.052 Uiso 1 1 calc R U . . .
C17A C 0.0571(3) 0.2566(8) 0.66358(7) 0.0389(11) Uani 1 1 d . . . . .
H17A H 0.087413 0.377076 0.671975 0.047 Uiso 1 1 calc R U . . .
C18A C -0.0228(3) 0.1621(8) 0.62739(7) 0.0406(11) Uani 1 1 d . . . . .
H18A H -0.008011 0.022841 0.633412 0.061 Uiso 1 1 calc R U . . .
H18B H -0.008185 0.164048 0.612342 0.061 Uiso 1 1 calc R U . . .
H18C H -0.093714 0.194733 0.628467 0.061 Uiso 1 1 calc R U . . .
C19A C 0.0160(4) 0.4031(8) 0.56648(7) 0.0436(12) Uani 1 1 d . . . . .
H19A H 0.027331 0.268703 0.573821 0.065 Uiso 1 1 calc R U . . .
H19B H 0.02422 0.385362 0.551207 0.065 Uiso 1 1 calc R U . . .
H19C H -0.052069 0.452106 0.568359 0.065 Uiso 1 1 calc R U . . .
C20A C -0.0337(3) 0.1817(8) 0.67501(7) 0.0413(12) Uani 1 1 d . . . . .
H20A H -0.062133 0.056034 0.667184 0.05 Uiso 1 1 calc R U . . .
C21A C -0.1159(4) 0.3479(9) 0.67462(8) 0.0498(13) Uani 1 1 d . . . . .
H21A H -0.086858 0.48175 0.67959 0.075 Uiso 1 1 calc R U . . .
H21B H -0.167155 0.304677 0.684035 0.075 Uiso 1 1 calc R U . . .
H21C H -0.14656 0.36371 0.659997 0.075 Uiso 1 1 calc R U . . .
C22A C -0.0037(4) 0.1156(9) 0.69812(7) 0.0479(13) Uani 1 1 d . . . . .
H22A H 0.06118 0.040756 0.698508 0.057 Uiso 1 1 calc R U . . .
H22B H 0.006517 0.24312 0.706992 0.057 Uiso 1 1 calc R U . . .
C23A C -0.0790(4) -0.0236(10) 0.70799(8) 0.0539(14) Uani 1 1 d . . . . .
H23A H -0.078846 -0.162642 0.701021 0.065 Uiso 1 1 calc R U . . .
H23B H -0.146658 0.037368 0.70496 0.065 Uiso 1 1 calc R U . . .
C24A C -0.0595(4) -0.0531(9) 0.73203(8) 0.0524(14) Uani 1 1 d . . . . .
H24A H -0.064968 0.084729 0.739065 0.063 Uiso 1 1 calc R U . . .
H24B H 0.010091 -0.103252 0.735135 0.063 Uiso 1 1 calc R U . . .
C25A C -0.1304(4) -0.2063(10) 0.74182(8) 0.0546(14) Uani 1 1 d . . . . .
H25A H -0.200223 -0.176263 0.735724 0.066 Uiso 1 1 calc R U . . .
C26A C -0.1268(5) -0.1814(13) 0.76599(9) 0.078(2) Uani 1 1 d . . . . .
H26A H -0.058453 -0.207748 0.772219 0.117 Uiso 1 1 calc R U . . .
H26B H -0.172771 -0.281664 0.771828 0.117 Uiso 1 1 calc R U . . .
H26C H -0.146723 -0.038578 0.769491 0.117 Uiso 1 1 calc R U . . .
C27A C -0.1055(5) -0.4320(11) 0.73671(10) 0.078(2) Uani 1 1 d . . . . .
H27A H -0.109051 -0.450849 0.721168 0.116 Uiso 1 1 calc R U . . .
H27B H -0.153715 -0.525563 0.742811 0.116 Uiso 1 1 calc R U . . .
H27C H -0.037741 -0.465023 0.742842 0.116 Uiso 1 1 calc R U . . .
C28A C 0.3121(4) 0.5336(12) 0.53778(9) 0.0716(19) Uani 1 1 d . . . . .
H28A H 0.357865 0.612883 0.547722 0.107 Uiso 1 1 calc R U . . .
H28B H 0.317062 0.585456 0.523205 0.107 Uiso 1 1 calc R U . . .
H28C H 0.330085 0.384878 0.538464 0.107 Uiso 1 1 calc R U . . .
C29A C 0.2230(3) 0.4761(9) 0.64488(7) 0.0452(13) Uani 1 1 d . . . . .
H29A H 0.197952 0.61811 0.64188 0.068 Uiso 1 1 calc R U . . .
H29B H 0.290192 0.461901 0.639901 0.068 Uiso 1 1 calc R U . . .
H29C H 0.226007 0.449927 0.660302 0.068 Uiso 1 1 calc R U . . .
O1A O 0.1605(3) 0.8065(7) 0.51466(5) 0.0623(11) Uani 1 1 d . . . . .
H1A H 0.155093 0.689477 0.508554 0.093 Uiso 1 1 calc R U . . .
C1B C 0.2646(4) 0.8289(9) 0.44036(8) 0.0517(14) Uani 1 1 d . . . . .
H1BA H 0.211909 0.753487 0.431439 0.062 Uiso 1 1 calc R U . . .
H1BB H 0.318653 0.727724 0.444573 0.062 Uiso 1 1 calc R U . . .
C2B C 0.2204(5) 0.9108(10) 0.46044(8) 0.0605(16) Uani 1 1 d . . . . .
H2BA H 0.162785 1.003415 0.456305 0.073 Uiso 1 1 calc R U . . .
H2BB H 0.195738 0.791641 0.468646 0.073 Uiso 1 1 calc R U . . .
C3B C 0.2989(5) 1.0321(10) 0.47444(8) 0.0580(15) Uani 1 1 d . . . . .
H3B H 0.354975 0.934929 0.479153 0.07 Uiso 1 1 calc R U . . .
C4B C 0.3404(4) 1.2103(9) 0.46232(8) 0.0499(13) Uani 1 1 d . . . . .
H4B H 0.283944 1.308562 0.458199 0.06 Uiso 1 1 calc R U . . .
C5B C 0.3829(4) 1.1338(9) 0.44166(7) 0.0425(12) Uani 1 1 d . . . . .
H5B H 0.440162 1.038452 0.446043 0.051 Uiso 1 1 calc R U . . .
C6B C 0.4255(4) 1.3139(9) 0.42923(7) 0.0500(13) Uani 1 1 d . . . . .
H6BA H 0.37424 1.425137 0.427048 0.06 Uiso 1 1 calc R U . . .
H6BB H 0.484053 1.373915 0.437753 0.06 Uiso 1 1 calc R U . . .
C7B C 0.4568(4) 1.2453(8) 0.40803(8) 0.0450(12) Uani 1 1 d . . . . .
H7B H 0.497979 1.337286 0.400689 0.054 Uiso 1 1 calc R U . . .
C8B C 0.4308(3) 1.0643(8) 0.39876(7) 0.0371(11) Uani 1 1 d . . . . .
C9B C 0.3651(3) 0.9065(8) 0.40897(7) 0.0398(11) Uani 1 1 d . . . . .
H9B H 0.411717 0.801026 0.416123 0.048 Uiso 1 1 calc R U . . .
C10B C 0.3074(4) 1.0051(8) 0.42698(7) 0.0409(11) Uani 1 1 d . . . . .
C11B C 0.2959(4) 0.7828(8) 0.39240(7) 0.0435(12) Uani 1 1 d . . . . .
H11C H 0.273369 0.653948 0.399368 0.052 Uiso 1 1 calc R U . . .
H11D H 0.23565 0.868769 0.388503 0.052 Uiso 1 1 calc R U . . .
C12B C 0.3425(4) 0.7196(8) 0.37166(8) 0.0437(12) Uani 1 1 d . . . . .
H12C H 0.392997 0.608387 0.374875 0.052 Uiso 1 1 calc R U . . .
H12D H 0.289694 0.662544 0.361333 0.052 Uiso 1 1 calc R U . . .
C13B C 0.3919(3) 0.9054(8) 0.36176(7) 0.0377(11) Uani 1 1 d . . . . .
C14B C 0.4753(3) 0.9934(8) 0.37837(8) 0.0375(11) Uani 1 1 d . . . . .
C15B C 0.5251(4) 1.1600(9) 0.36535(7) 0.0459(12) Uani 1 1 d . . . . .
H15C H 0.594643 1.18673 0.371303 0.055 Uiso 1 1 calc R U . . .
H15D H 0.487013 1.292965 0.365195 0.055 Uiso 1 1 calc R U . . .
C16B C 0.5236(3) 1.0661(9) 0.34273(7) 0.0444(12) Uani 1 1 d . . . . .
H16C H 0.592152 1.02482 0.339572 0.053 Uiso 1 1 calc R U . . .
H16D H 0.49808 1.170365 0.331965 0.053 Uiso 1 1 calc R U . . .
C17B C 0.4536(3) 0.8702(9) 0.34203(7) 0.0425(12) Uani 1 1 d . . . . .
H17B H 0.496675 0.743964 0.344987 0.051 Uiso 1 1 calc R U . . .
C18B C 0.3124(3) 1.0761(9) 0.35625(7) 0.0461(12) Uani 1 1 d . . . . .
H18D H 0.29132 1.137505 0.36948 0.069 Uiso 1 1 calc R U . . .
H18E H 0.254288 1.013539 0.348129 0.069 Uiso 1 1 calc R U . . .
H18F H 0.341015 1.185482 0.347647 0.069 Uiso 1 1 calc R U . . .
C19B C 0.2227(4) 1.1460(9) 0.41761(8) 0.0511(14) Uani 1 1 d . . . . .
H19D H 0.247188 1.233255 0.406292 0.077 Uiso 1 1 calc R U . . .
H19E H 0.199762 1.235831 0.428896 0.077 Uiso 1 1 calc R U . . .
H19F H 0.166962 1.05917 0.411645 0.077 Uiso 1 1 calc R U . . .
C20B C 0.3983(4) 0.8421(10) 0.31980(8) 0.0492(13) Uani 1 1 d . . . . .
H20B H 0.353516 0.966264 0.317142 0.059 Uiso 1 1 calc R U . . .
C21B C 0.3324(4) 0.6485(11) 0.31824(9) 0.0643(17) Uani 1 1 d . . . . .
H21D H 0.372119 0.525687 0.322947 0.096 Uiso 1 1 calc R U . . .
H21E H 0.305445 0.628806 0.303387 0.096 Uiso 1 1 calc R U . . .
H21F H 0.276959 0.665986 0.327378 0.096 Uiso 1 1 calc R U . . .
C22B C 0.4719(4) 0.8392(10) 0.30202(8) 0.0497(13) Uani 1 1 d . . . . .
H22C H 0.432775 0.816414 0.288152 0.06 Uiso 1 1 calc R U . . .
H22D H 0.503356 0.979236 0.301461 0.06 Uiso 1 1 calc R U . . .
C23B C 0.5549(4) 0.6759(9) 0.30430(8) 0.0501(13) Uani 1 1 d . . . . .
H23C H 0.52476 0.534371 0.304265 0.06 Uiso 1 1 calc R U . . .
H23D H 0.594541 0.695718 0.318162 0.06 Uiso 1 1 calc R U . . .
C24B C 0.6244(4) 0.6914(10) 0.28619(9) 0.0593(15) Uani 1 1 d . . . . .
H24C H 0.585352 0.656031 0.272595 0.071 Uiso 1 1 calc R U . . .
H24D H 0.646615 0.838615 0.285135 0.071 Uiso 1 1 calc R U . . .
C25B C 0.7170(4) 0.5516(12) 0.28844(10) 0.0663(17) Uani 1 1 d . . . . .
H25B H 0.752941 0.580391 0.302729 0.08 Uiso 1 1 calc R U . . .
C26B C 0.6887(5) 0.3214(11) 0.28775(11) 0.080(2) Uani 1 1 d . . . . .
H26D H 0.64997 0.288233 0.299905 0.121 Uiso 1 1 calc R U . . .
H26E H 0.749689 0.235927 0.288501 0.121 Uiso 1 1 calc R U . . .
H26F H 0.648286 0.291398 0.27438 0.121 Uiso 1 1 calc R U . . .
C27B C 0.7873(5) 0.6026(15) 0.27165(12) 0.104(3) Uani 1 1 d . . . . .
H27D H 0.751602 0.590523 0.257448 0.156 Uiso 1 1 calc R U . . .
H27E H 0.843755 0.504503 0.272796 0.156 Uiso 1 1 calc R U . . .
H27F H 0.812314 0.745879 0.273776 0.156 Uiso 1 1 calc R U . . .
C28B C 0.4198(5) 1.3320(12) 0.47663(9) 0.0734(19) Uani 1 1 d . . . . .
H28D H 0.479294 1.24417 0.479588 0.11 Uiso 1 1 calc R U . . .
H28E H 0.392121 1.369192 0.490117 0.11 Uiso 1 1 calc R U . . .
H28F H 0.438303 1.459857 0.469261 0.11 Uiso 1 1 calc R U . . .
C29B C 0.5566(3) 0.8272(9) 0.38531(8) 0.0471(12) Uani 1 1 d . . . . .
H29D H 0.601786 0.883721 0.39697 0.071 Uiso 1 1 calc R U . . .
H29E H 0.595081 0.792971 0.373128 0.071 Uiso 1 1 calc R U . . .
H29F H 0.524199 0.700323 0.390188 0.071 Uiso 1 1 calc R U . . .
O1B O 0.2572(4) 1.1151(7) 0.49301(6) 0.0757(13) Uani 1 1 d . . . . .
H1B H 0.237677 1.016149 0.500457 0.114 Uiso 1 1 calc R U . . .
O2 O 0.1225(4) 1.4472(8) 0.49059(7) 0.0877(15) Uani 1 1 d . . . . .
H2A H 0.075363 1.36607 0.496071 0.132 Uiso 1 1 d R U . . .
H2B H 0.177172 1.36603 0.489491 0.132 Uiso 1 1 d R U . . .
O3 O 0 1.1060(13) 0.5 0.096(2) Uani 1 2 d S T P . .
H3 H -0.05208 1.009845 0.50161 0.144 Uiso 1 1 d 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 0 '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
C2A C1A C10A 112.4(4) . . ?
C3A C2A C1A 111.2(4) . . ?
O1A C3A C2A 108.7(4) . . ?
O1A C3A C4A 111.2(4) . . ?
C2A C3A C4A 112.4(4) . . ?
C3A C4A C28A 110.6(5) . . ?
C3A C4A C5A 111.1(4) . . ?
C28A C4A C5A 110.9(4) . . ?
C6A C5A C10A 109.7(4) . . ?
C6A C5A C4A 111.2(4) . . ?
C10A C5A C4A 113.6(4) . . ?
C7A C6A C5A 113.0(4) . . ?
C8A C7A C6A 124.2(5) . . ?
C7A C8A C14A 122.4(4) . . ?
C7A C8A C9A 121.5(4) . . ?
C14A C8A C9A 115.7(4) . . ?
C8A C9A C11A 112.7(4) . . ?
C8A C9A C10A 112.1(4) . . ?
C11A C9A C10A 112.6(4) . . ?
C19A C10A C1A 109.8(4) . . ?
C19A C10A C5A 110.8(4) . . ?
C1A C10A C5A 108.6(4) . . ?
C19A C10A C9A 111.3(4) . . ?
C1A C10A C9A 108.9(4) . . ?
C5A C10A C9A 107.4(4) . . ?
C12A C11A C9A 115.3(4) . . ?
C13A C12A C11A 110.9(4) . . ?
C12A C13A C18A 109.2(4) . . ?
C12A C13A C17A 119.4(4) . . ?
C18A C13A C17A 108.3(4) . . ?
C12A C13A C14A 108.3(4) . . ?
C18A C13A C14A 109.4(4) . . ?
C17A C13A C14A 101.7(4) . . ?
C8A C14A C15A 117.3(4) . . ?
C8A C14A C29A 106.3(4) . . ?
C15A C14A C29A 106.9(4) . . ?
C8A C14A C13A 111.8(4) . . ?
C15A C14A C13A 101.6(4) . . ?
C29A C14A C13A 113.1(4) . . ?
C14A C15A C16A 103.5(4) . . ?
C15A C16A C17A 107.2(4) . . ?
C20A C17A C13A 119.7(4) . . ?
C20A C17A C16A 111.9(4) . . ?
C13A C17A C16A 102.9(4) . . ?
C21A C20A C22A 109.9(4) . . ?
C21A C20A C17A 111.9(4) . . ?
C22A C20A C17A 111.7(4) . . ?
C23A C22A C20A 114.6(4) . . ?
C22A C23A C24A 114.3(5) . . ?
C23A C24A C25A 114.6(5) . . ?
C27A C25A C26A 108.7(6) . . ?
C27A C25A C24A 111.6(5) . . ?
C26A C25A C24A 111.3(5) . . ?
C2B C1B C10B 112.7(5) . . ?
C3B C2B C1B 110.7(5) . . ?
O1B C3B C4B 108.4(5) . . ?
O1B C3B C2B 111.1(5) . . ?
C4B C3B C2B 111.1(5) . . ?
C3B C4B C5B 111.4(5) . . ?
C3B C4B C28B 110.6(5) . . ?
C5B C4B C28B 111.4(4) . . ?
C6B C5B C4B 111.8(4) . . ?
C6B C5B C10B 110.4(4) . . ?
C4B C5B C10B 113.7(4) . . ?
C7B C6B C5B 112.2(5) . . ?
C8B C7B C6B 124.3(5) . . ?
C7B C8B C9B 122.3(4) . . ?
C7B C8B C14B 121.4(4) . . ?
C9B C8B C14B 116.0(4) . . ?
C8B C9B C11B 113.1(4) . . ?
C8B C9B C10B 112.2(4) . . ?
C11B C9B C10B 112.9(4) . . ?
C19B C10B C1B 110.1(4) . . ?
C19B C10B C5B 110.2(4) . . ?
C1B C10B C5B 108.5(4) . . ?
C19B C10B C9B 110.8(4) . . ?
C1B C10B C9B 109.2(4) . . ?
C5B C10B C9B 108.0(4) . . ?
C12B C11B C9B 116.0(4) . . ?
C13B C12B C11B 111.2(4) . . ?
C12B C13B C18B 109.2(4) . . ?
C12B C13B C17B 119.3(4) . . ?
C18B C13B C17B 108.9(4) . . ?
C12B C13B C14B 108.6(4) . . ?
C18B C13B C14B 109.7(4) . . ?
C17B C13B C14B 100.7(4) . . ?
C8B C14B C15B 117.3(4) . . ?
C8B C14B C29B 106.2(4) . . ?
C15B C14B C29B 107.4(4) . . ?
C8B C14B C13B 111.0(4) . . ?
C15B C14B C13B 102.3(4) . . ?
C29B C14B C13B 112.7(4) . . ?
C14B C15B C16B 104.4(4) . . ?
C15B C16B C17B 107.5(4) . . ?
C20B C17B C13B 119.4(4) . . ?
C20B C17B C16B 111.3(4) . . ?
C13B C17B C16B 102.5(4) . . ?
C21B C20B C17B 112.9(5) . . ?
C21B C20B C22B 110.2(5) . . ?
C17B C20B C22B 111.6(4) . . ?
C23B C22B C20B 116.3(4) . . ?
C22B C23B C24B 111.7(4) . . ?
C25B C24B C23B 115.6(5) . . ?
C27B C25B C26B 111.0(6) . . ?
C27B C25B C24B 111.0(6) . . ?
C26B C25B C24B 111.4(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
C1A C2A 1.525(6) . ?
C1A C10A 1.536(7) . ?
C2A C3A 1.513(7) . ?
C3A O1A 1.448(5) . ?
C3A C4A 1.521(8) . ?
C4A C28A 1.546(7) . ?
C4A C5A 1.553(6) . ?
C5A C6A 1.531(8) . ?
C5A C10A 1.548(6) . ?
C6A C7A 1.496(6) . ?
C7A C8A 1.330(6) . ?
C8A C14A 1.525(6) . ?
C8A C9A 1.527(6) . ?
C9A C11A 1.542(6) . ?
C9A C10A 1.558(6) . ?
C10A C19A 1.533(6) . ?
C11A C12A 1.536(6) . ?
C12A C13A 1.527(7) . ?
C13A C18A 1.543(6) . ?
C13A C17A 1.548(6) . ?
C13A C14A 1.556(6) . ?
C14A C15A 1.529(7) . ?
C14A C29A 1.552(7) . ?
C15A C16A 1.547(6) . ?
C16A C17A 1.564(7) . ?
C17A C20A 1.537(6) . ?
C20A C21A 1.528(7) . ?
C20A C22A 1.533(6) . ?
C22A C23A 1.514(7) . ?
C23A C24A 1.522(6) . ?
C24A C25A 1.527(7) . ?
C25A C27A 1.519(8) . ?
C25A C26A 1.522(7) . ?
C1B C2B 1.528(7) . ?
C1B C10B 1.541(7) . ?
C2B C3B 1.526(8) . ?
C3B O1B 1.434(6) . ?
C3B C4B 1.500(8) . ?
C4B C5B 1.537(6) . ?
C4B C28B 1.545(7) . ?
C5B C6B 1.525(7) . ?
C5B C10B 1.549(6) . ?
C6B C7B 1.492(7) . ?
C7B C8B 1.328(7) . ?
C8B C9B 1.514(6) . ?
C8B C14B 1.523(6) . ?
C9B C11B 1.552(6) . ?
C9B C10B 1.553(6) . ?
C10B C19B 1.527(7) . ?
C11B C12B 1.542(6) . ?
C12B C13B 1.515(7) . ?
C13B C18B 1.543(7) . ?
C13B C17B 1.559(6) . ?
C13B C14B 1.569(6) . ?
C14B C15B 1.527(7) . ?
C14B C29B 1.557(7) . ?
C15B C16B 1.540(6) . ?
C16B C17B 1.562(7) . ?
C17B C20B 1.536(6) . ?
C20B C21B 1.518(8) . ?
C20B C22B 1.547(6) . ?
C22B C23B 1.523(7) . ?
C23B C24B 1.528(6) . ?
C24B C25B 1.525(8) . ?
C25B C27B 1.504(8) . ?
C25B C26B 1.518(9) . ?
