#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/86/2108689.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108689
loop_
_publ_author_name
'Korlyukov, Alexander A.'
'Vologzhanina, Anna V.'
'Trzybinski, Damian'
'Malinska, Maura'
'Wozniak, Krzysztof'
_publ_section_title
;
 Charge density analysis of abiraterone acetate
;
_journal_coeditor_code           PX5030SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620013244
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H33 N O2'
_chemical_formula_sum            'C26 H33 N O2'
_chemical_formula_weight         391.53
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.43130(10)
_cell_length_b                   9.63830(10)
_cell_length_c                   29.8978(3)
_cell_measurement_reflns_used    60830
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      45.2380
_cell_measurement_theta_min      2.2070
_cell_volume                     2141.43(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0013
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -24.00  70.00   1.00   10.00    --   -0.16  57.00 -30.00   94
  2  ω    -71.00  24.00   1.00   10.00    --   -0.16 -57.00  60.00   95
  3  ω    -71.00  24.00   1.00   10.00    --   -0.16 -57.00 150.00   95
  4  ω    -24.00  70.00   1.00   10.00    --   -0.16  57.00-120.00   94
  5  ω    -24.00  70.00   1.00   10.00    --   -0.16  57.00 150.00   94
  6  ω    -33.00  72.00   1.00   10.00    --   -0.16  77.00-150.00  105
  7  ω    -62.00  -7.00   1.00   10.00    --   -0.16 130.00 179.00   55
  8  ω    -20.00  45.00   1.00   10.00    --   -0.16 -99.00 -60.00   65
  9  ω    -24.00  70.00   1.00   10.00    --   -0.16  57.00 -90.00   94
 10  ω     26.00 131.00   1.00   37.50    --   58.99  77.00  90.00  105
 11  ω     26.00 131.00   1.00   37.50    --   58.99  77.00  30.00  105
 12  ω     26.00 131.00   1.00   37.50    --   58.99  77.00 120.00  105
 13  ω     73.00 131.00   1.00   37.50    --   58.99 125.00 -30.00   58
 14  ω     26.00 131.00   1.00   37.50    --   58.99  77.00-180.00  105
 15  ω     26.00 131.00   1.00   37.50    --   58.99  77.00 -30.00  105
 16  ω     26.00 131.00   1.00   37.50    --   58.99  77.00 -90.00  105
 17  ω     73.00 131.00   1.00   37.50    --   58.99 125.00  60.00   58
 18  ω     26.00 131.00   1.00   37.50    --   58.99  77.00-150.00  105
 19  ω     26.00 131.00   1.00   37.50    --   58.99  77.00 150.00  105
 20  ω     26.00 131.00   1.00   37.50    --   58.99  77.00  60.00  105
 21  ω     26.00 131.00   1.00   37.50    --   58.99  77.00   0.00  105
 22  ω    -15.00 101.00   1.00   37.50    --   58.99 -94.00-180.00  116
 23  ω    -13.00  92.00   1.00   37.50    --   58.99 -77.00  30.00  105
 24  ω     26.00 131.00   1.00   37.50    --   58.99  77.00-120.00  105
 25  ω    -13.00  92.00   1.00   37.50    --   58.99 -77.00-120.00  105
 26  ω    -14.00  86.00   1.00   37.50    --   58.99 -45.00  60.00  100
 27  ω    -15.00 101.00   1.00   37.50    --   58.99 -94.00 120.00  116
 28  ω     73.00 131.00   1.00   37.50    --   58.99 125.00  90.00   58
 29  ω    -15.00 101.00   1.00   37.50    --   58.99 -94.00 -30.00  116
 30  ω     26.00 131.00   1.00   37.50    --   58.99  77.00 -60.00  105
 31  ω   -132.00 -26.00   1.00   37.50    --  -59.30 -77.00 -60.00  106
 32  ω   -119.00  -2.00   1.00   37.50    --  -59.30 125.00 -60.00  117
 33  ω   -132.00 -26.00   1.00   37.50    --  -59.30 -77.00 -30.00  106
 34  ω   -132.00 -26.00   1.00   37.50    --  -59.30 -77.00 -90.00  106
 35  ω   -132.00 -26.00   1.00   37.50    --  -59.30 -77.00-150.00  106
 36  ω   -132.00 -26.00   1.00   37.50    --  -59.30 -77.00-120.00  106
 37  ω   -132.00 -26.00   1.00   37.50    --  -59.30 -77.00  -9.17  106
 38  ω   -132.00 -57.00   1.00   37.50    --  -59.30 -77.00 142.81   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0556390000
_diffrn_orient_matrix_UB_12      -0.0086151000
_diffrn_orient_matrix_UB_13      -0.0190782000
_diffrn_orient_matrix_UB_21      0.0742308000
_diffrn_orient_matrix_UB_22      -0.0151327000
_diffrn_orient_matrix_UB_23      0.0140816000
_diffrn_orient_matrix_UB_31      -0.0224145000
_diffrn_orient_matrix_UB_32      -0.0715066000
_diffrn_orient_matrix_UB_33      -0.0006803000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            285469
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.586
_diffrn_reflns_theta_min         2.220
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 6959 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         18132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0555
_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)+(0.0560P)²+0.3780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                17035
_reflns_number_total             18132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            px5030sup1.cif
_cod_data_source_block           1_2017_09_10_dt_abi_n
_cod_database_code               2108689
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C26 H33 N O2'
_chemical_oxdiff_usercomment     'colourless plate, 100 K'
_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.
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     45.18
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C13(H13), C14(H14), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B), C19(H19A,H19B),
 C20(H20A,H20B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C16(H16)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.215
_oxdiff_exptl_absorpt_empirical_full_min 0.397
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
O1 O 0.55247(13) 0.40579(9) 0.55311(3) 0.02104(14) Uani 1 1 d . . . . .
O2 O 0.5929(2) 0.18223(13) 0.53406(4) 0.0428(3) Uani 1 1 d . . . . .
N1 N 1.14117(14) 0.24152(13) 0.93919(3) 0.02357(18) Uani 1 1 d . . . . .
C1 C 1.07875(18) 0.14461(14) 0.96715(4) 0.02345(19) Uani 1 1 d . . . . .
H1 H 1.1631 0.0929 0.9842 0.028 Uiso 1 1 calc R . . . .
C2 C 0.89710(17) 0.11554(12) 0.97255(3) 0.02139(18) Uani 1 1 d . . . . .
H2 H 0.8585 0.0472 0.9933 0.026 Uiso 1 1 calc R . . . .
C3 C 0.77308(15) 0.18826(11) 0.94700(3) 0.01716(15) Uani 1 1 d . . . . .
H3 H 0.6481 0.1699 0.9500 0.021 Uiso 1 1 calc R . . . .
C4 C 0.83321(12) 0.28887(10) 0.91673(3) 0.01412(12) Uani 1 1 d . . . . .
C5 C 1.01956(14) 0.31130(12) 0.91515(3) 0.01883(16) Uani 1 1 d . . . . .
H5 H 1.0626 0.3813 0.8955 0.023 Uiso 1 1 calc R . . . .
C6 C 0.70708(12) 0.36277(10) 0.88720(3) 0.01362(12) Uani 1 1 d . . . . .
C7 C 0.53286(13) 0.38871(12) 0.89641(3) 0.01767(15) Uani 1 1 d . . . . .
H7 H 0.4770 0.3688 0.9243 0.021 Uiso 1 1 calc R . . . .
C8 C 0.43722(13) 0.45339(11) 0.85691(3) 0.01751(15) Uani 1 1 d . . . . .
H8A H 0.4286 0.5555 0.8599 0.021 Uiso 1 1 calc R . . . .
H8B H 0.3154 0.4139 0.8527 0.021 Uiso 1 1 calc R . . . .
C9 C 0.56526(11) 0.41102(9) 0.81890(3) 0.01183(11) Uani 1 1 d . . . . .
H9 H 0.5432 0.3096 0.8146 0.014 Uiso 1 1 calc R . . . .
C10 C 0.75370(11) 0.41941(9) 0.84062(3) 0.01131(11) Uani 1 1 d . . . . .
C11 C 0.87988(11) 0.33312(10) 0.81139(3) 0.01312(12) Uani 1 1 d . . . . .
H11A H 0.8431 0.2345 0.8125 0.016 Uiso 1 1 calc R . . . .
H11B H 1.0041 0.3400 0.8231 0.016 Uiso 1 1 calc R . . . .
C12 C 0.87574(11) 0.38384(11) 0.76272(3) 0.01418(13) Uani 1 1 d . . . . .
H12A H 0.9501 0.3206 0.7443 0.017 Uiso 1 1 calc R . . . .
H12B H 0.9314 0.4771 0.7613 0.017 Uiso 1 1 calc R . . . .
C13 C 0.68565(10) 0.39195(8) 0.74213(3) 0.01055(10) Uani 1 1 d . . . . .
H13 H 0.6399 0.2944 0.7410 0.013 Uiso 1 1 calc R . . . .
C14 C 0.55297(10) 0.47300(8) 0.77217(3) 0.01131(11) Uani 1 1 d . . . . .
H14 H 0.5880 0.5731 0.7731 0.014 Uiso 1 1 calc R . . . .
C15 C 0.36187(11) 0.45884(10) 0.75359(3) 0.01481(13) Uani 1 1 d . . . . .
H15A H 0.3112 0.3688 0.7634 0.018 Uiso 1 1 calc R . . . .
H15B H 0.2860 0.5333 0.7664 0.018 Uiso 1 1 calc R . . . .
C16 C 0.35312(11) 0.46681(10) 0.70362(3) 0.01547(13) Uani 1 1 d . . . . .
H16 H 0.2375 0.4751 0.6903 0.019 Uiso 1 1 calc R . . . .
C17 C 0.49529(11) 0.46317(9) 0.67623(3) 0.01303(12) Uani 1 1 d . . . . .
C18 C 0.68769(11) 0.44440(8) 0.69308(3) 0.01074(10) Uani 1 1 d . . . . .
C19 C 0.78076(13) 0.33326(10) 0.66375(3) 0.01515(13) Uani 1 1 d . . . . .
H19A H 0.9100 0.3298 0.6717 0.018 Uiso 1 1 calc R . . . .
H19B H 0.7281 0.2415 0.6708 0.018 Uiso 1 1 calc R . . . .
C20 C 0.76400(14) 0.35856(12) 0.61345(3) 0.01843(15) Uani 1 1 d . . . . .
H20A H 0.8267 0.4457 0.6054 0.022 Uiso 1 1 calc R . . . .
H20B H 0.8218 0.2815 0.5969 0.022 Uiso 1 1 calc R . . . .
C21 C 0.56729(15) 0.36866(10) 0.60019(3) 0.01690(14) Uani 1 1 d . . . . .
H21 H 0.5064 0.2777 0.6056 0.020 Uiso 1 1 calc R . . . .
C22 C 0.47210(14) 0.48201(11) 0.62635(3) 0.01737(15) Uani 1 1 d . . . . .
H22A H 0.5211 0.5734 0.6174 0.021 Uiso 1 1 calc R . . . .
H22B H 0.3423 0.4808 0.6189 0.021 Uiso 1 1 calc R . . . .
C23 C 0.5725(2) 0.30187(14) 0.52345(4) 0.0265(2) Uani 1 1 d . . . . .
C24 C 0.5691(3) 0.3545(2) 0.47632(4) 0.0373(3) Uani 1 1 d . . . . .
H24A H 0.4625 0.4129 0.4720 0.056 Uiso 1 1 calc GR . . . .
H24B H 0.5647 0.2758 0.4556 0.056 Uiso 1 1 calc GR . . . .
H24C H 0.6778 0.4093 0.4706 0.056 Uiso 1 1 calc GR . . . .
C25 C 0.82234(14) 0.57013(10) 0.84540(3) 0.01693(14) Uani 1 1 d . . . . .
H25A H 0.7351 0.6246 0.8626 0.025 Uiso 1 1 calc GR . . . .
H25B H 0.8371 0.6113 0.8157 0.025 Uiso 1 1 calc GR . . . .
H25C H 0.9384 0.5700 0.8610 0.025 Uiso 1 1 calc GR . . . .
C26 C 0.78878(13) 0.58305(10) 0.68842(3) 0.01631(13) Uani 1 1 d . . . . .
H26A H 0.7455 0.6482 0.7112 0.024 Uiso 1 1 calc GR . . . .
H26B H 0.7672 0.6218 0.6586 0.024 Uiso 1 1 calc GR . . . .
H26C H 0.9180 0.5674 0.6925 0.024 Uiso 1 1 calc GR . . . .
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'
N N 0.0061 0.0033 '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
C23 O1 C21 116.45(9) . . ?
C5 N1 C1 116.96(11) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.46(10) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.69(10) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.60(10) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 116.36(9) . . ?
C3 C4 C6 121.33(9) . . ?
C5 C4 C6 122.28(9) . . ?
N1 C5 C4 124.89(10) . . ?
N1 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C4 C6 C10 124.93(8) . . ?
C7 C6 C4 125.41(8) . . ?
C7 C6 C10 109.64(8) . . ?
C6 C7 H7 124.2 . . ?
C6 C7 C8 111.63(8) . . ?
C8 C7 H7 124.2 . . ?
C7 C8 H8A 111.7 . . ?
C7 C8 H8B 111.7 . . ?
C7 C8 C9 100.18(7) . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8A 111.7 . . ?
C9 C8 H8B 111.7 . . ?
C8 C9 H9 104.7 . . ?
C8 C9 C10 103.67(7) . . ?
C10 C9 H9 104.7 . . ?
C14 C9 C8 122.49(7) . . ?
C14 C9 H9 104.7 . . ?
C14 C9 C10 114.79(6) . . ?
C6 C10 C9 99.09(6) . . ?
C6 C10 C25 108.94(7) . . ?
C9 C10 C25 112.76(7) . . ?
C11 C10 C6 117.63(7) . . ?
C11 C10 C9 106.70(7) . . ?
C11 C10 C25 111.21(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.88(7) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C11 C12 C13 114.37(7) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13 106.1 . . ?
C12 C13 C14 112.20(7) . . ?
C12 C13 C18 112.63(6) . . ?
C14 C13 H13 106.1 . . ?
C14 C13 C18 113.00(6) . . ?
C18 C13 H13 106.1 . . ?
C9 C14 C13 107.26(6) . . ?
C9 C14 H14 109.7 . . ?
C9 C14 C15 110.71(7) . . ?
C13 C14 H14 109.7 . . ?
C15 C14 C13 109.63(7) . . ?
C15 C14 H14 109.7 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.43(7) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16 117.4 . . ?
C17 C16 C15 125.12(8) . . ?
C17 C16 H16 117.4 . . ?
C16 C17 C18 122.76(8) . . ?
C16 C17 C22 120.71(8) . . ?
C22 C17 C18 116.51(8) . . ?
C17 C18 C13 109.96(6) . . ?
C17 C18 C19 108.28(7) . . ?
C17 C18 C26 108.93(7) . . ?
C19 C18 C13 108.32(6) . . ?
C26 C18 C13 111.91(7) . . ?
C26 C18 C19 109.37(7) . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.24(8) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.23(8) . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
O1 C21 C20 109.94(8) . . ?
O1 C21 H21 109.7 . . ?
O1 C21 C22 106.60(8) . . ?
C20 C21 H21 109.7 . . ?
C20 C21 C22 111.12(8) . . ?
C22 C21 H21 109.7 . . ?
C17 C22 C21 111.62(8) . . ?
C17 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
O1 C23 C24 111.46(13) . . ?
O2 C23 O1 123.54(12) . . ?
O2 C23 C24 125.00(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C25 H25A 109.5 . . ?
C10 C25 H25B 109.5 . . ?
C10 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.4566(12) . ?
O1 C23 1.3459(15) . ?
O2 C23 1.2054(19) . ?
N1 C1 1.3365(18) . ?
N1 C5 1.3363(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.3880(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.3873(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3996(13) . ?
C4 C5 1.4024(14) . ?
C4 C6 1.4716(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.3470(13) . ?
C6 C10 1.5354(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.5126(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5374(12) . ?
C9 H9 1.0000 . ?
C9 C10 1.5456(12) . ?
C9 C14 1.5224(12) . ?
C10 C11 1.5279(11) . ?
C10 C25 1.5463(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5355(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5429(11) . ?
C13 H13 1.0000 . ?
C13 C14 1.5456(11) . ?
C13 C18 1.5514(11) . ?
C14 H14 1.0000 . ?
C14 C15 1.5310(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.4976(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.3371(13) . ?
C17 C18 1.5267(11) . ?
C17 C22 1.5123(13) . ?
C18 C19 1.5475(12) . ?
C18 C26 1.5393(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.5284(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.5177(15) . ?
C21 H21 1.0000 . ?
C21 C22 1.5185(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.4980(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 9821849
