#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/52/2225212.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_2225212
loop_
_publ_author_name
'Khan, Mohd. Shaheen'
'Sulaiman, Othman'
'Hashim, Rokiah'
'Hemamalini, Madhukar'
'Fun, Hoong-Kun'
_publ_section_title
;
 3β-Chlorocholest-5-en-7-one
;
_journal_coeditor_code           CV2698
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o688
_journal_paper_doi               10.1107/S1600536810006380
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H43 Cl O'
_chemical_formula_moiety         'C27 H43 Cl O'
_chemical_formula_sum            'C27 H43 Cl O'
_chemical_formula_weight         419.06
_chemical_name_systematic
;
3β-chlorocholest-5-en-7-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.535(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1494(11)
_cell_length_b                   7.8552(8)
_cell_length_c                   14.6317(14)
_cell_measurement_reflns_used    5352
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.80
_cell_volume                     1207.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker APEX DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13366
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         1.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_correction_T_min  0.8778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.232
_refine_ls_abs_structure_details 'Flack (1983); 2745 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.1133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                5728
_reflns_number_total             6524
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            cv2698.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2225212
_cod_database_fobs_code          2225212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.93405(4) 1.01064(7) -0.14116(3) 0.03660(12) Uani d . 1 . .
O O1 0.54188(11) 1.39479(15) 0.12534(8) 0.0239(2) Uani d . 1 . .
C C1 0.36679(16) 1.1549(2) 0.32152(12) 0.0243(3) Uani d . 1 . .
H H1A 0.2823 1.2007 0.2894 0.029 Uiso calc R 1 . .
H H1B 0.3900 1.1762 0.3906 0.029 Uiso calc R 1 . .
C C2 0.46410(15) 1.2397(2) 0.28114(11) 0.0220(3) Uani d . 1 . .
H H2A 0.4270 1.3372 0.2409 0.026 Uiso calc R 1 . .
H H2B 0.5394 1.2762 0.3333 0.026 Uiso calc R 1 . .
C C3 0.49592(14) 1.09800(19) 0.22116(10) 0.0163(3) Uani d . 1 . .
H H3A 0.4228 1.0886 0.1612 0.020 Uiso calc R 1 . .
C C4 0.61428(14) 1.11592(19) 0.19055(10) 0.0153(3) Uani d . 1 . .
H H4A 0.6889 1.1267 0.2493 0.018 Uiso calc R 1 . .
C C5 0.60913(14) 1.2714(2) 0.12715(10) 0.0175(3) Uani d . 1 . .
C C6 0.69051(14) 1.2685(2) 0.06594(10) 0.0206(3) Uani d . 1 . .
H H6A 0.6965 1.3672 0.0326 0.025 Uiso calc R 1 . .
C C7 0.75656(14) 1.1313(2) 0.05551(10) 0.0185(3) Uani d . 1 . .
C C8 0.84283(15) 1.1441(2) -0.00546(12) 0.0250(3) Uani d . 1 . .
H H8A 0.9309 1.1469 0.0368 0.030 Uiso calc R 1 . .
H H8B 0.8251 1.2493 -0.0423 0.030 Uiso calc R 1 . .
C C9 0.82322(14) 0.9942(3) -0.07473(10) 0.0259(3) Uani d . 1 . .
H H9A 0.7361 0.9977 -0.1208 0.031 Uiso calc R 1 . .
C C10 0.84297(16) 0.8279(2) -0.01997(12) 0.0260(4) Uani d . 1 . .
H H10A 0.9295 0.8221 0.0249 0.031 Uiso calc R 1 . .
H H10B 0.8302 0.7338 -0.0651 0.031 Uiso calc R 1 . .
C C11 0.74939(15) 0.8130(2) 0.03604(12) 0.0237(3) Uani d . 1 . .
H H11A 0.7669 0.7082 0.0732 0.028 Uiso calc R 1 . .
H H11B 0.6638 0.8048 -0.0102 0.028 Uiso calc R 1 . .
C C12 0.75418(12) 0.9628(2) 0.10585(9) 0.0172(3) Uani d . 1 . .
C C13 0.63162(13) 0.9550(2) 0.13481(10) 0.0162(3) Uani d . 1 . .
H H13A 0.5598 0.9545 0.0738 0.019 Uiso calc R 1 . .
C C14 0.62106(15) 0.7897(2) 0.18685(12) 0.0222(3) Uani d . 1 . .
H H14A 0.6961 0.7778 0.2440 0.027 Uiso calc R 1 . .
H H14B 0.6196 0.6944 0.1443 0.027 Uiso calc R 1 . .
C C15 0.50242(14) 0.7810(2) 0.21758(11) 0.0193(3) Uani d . 1 . .
H H15A 0.4268 0.7787 0.1603 0.023 Uiso calc R 1 . .
H H15B 0.5044 0.6770 0.2538 0.023 Uiso calc R 1 . .
C C16 0.49628(13) 0.9347(2) 0.28049(9) 0.0163(3) Uani d . 1 . .
C C17 0.36904(13) 0.9597(2) 0.30170(10) 0.0177(3) Uani d . 1 . .
H H17A 0.2992 0.9359 0.2414 0.021 Uiso calc R 1 . .
C C18 0.34553(14) 0.8525(2) 0.38237(10) 0.0183(3) Uani d . 1 . .
H H18A 0.4098 0.8847 0.4441 0.022 Uiso calc R 1 . .
C C19 0.21287(14) 0.8933(2) 0.38945(10) 0.0210(3) Uani d . 1 . .
H H19A 0.1925 1.0116 0.3720 0.025 Uiso calc R 1 . .
H H19B 0.1494 0.8235 0.3431 0.025 Uiso calc R 1 . .
C C20 0.20630(14) 0.8619(2) 0.49086(10) 0.0199(3) Uani d . 1 . .
H H20A 0.2328 0.7460 0.5101 0.024 Uiso calc R 1 . .
H H20B 0.2657 0.9377 0.5364 0.024 Uiso calc R 1 . .
C C21 0.07337(13) 0.8897(2) 0.49688(10) 0.0185(3) Uani d . 1 . .
H H21A 0.0137 0.8180 0.4489 0.022 Uiso calc R 1 . .
H H21B 0.0488 1.0071 0.4800 0.022 Uiso calc R 1 . .
C C22 0.06123(14) 0.8520(2) 0.59630(10) 0.0181(3) Uani d . 1 . .
H H22A 0.0879 0.7340 0.6134 0.022 Uiso calc R 1 . .
C C23 0.14585(14) 0.9672(2) 0.67541(10) 0.0251(3) Uani d . 1 . .
H H23A 0.1329 0.9426 0.7357 0.038 Uiso calc R 1 . .
H H23B 0.1247 1.0840 0.6582 0.038 Uiso calc R 1 . .
H H23C 0.2334 0.9476 0.6822 0.038 Uiso calc R 1 . .
C C24 -0.07746(15) 0.8691(2) 0.59158(11) 0.0256(3) Uani d . 1 . .
H H24A -0.0841 0.8416 0.6536 0.038 Uiso calc R 1 . .
H H24B -0.1296 0.7927 0.5434 0.038 Uiso calc R 1 . .
H H24C -0.1057 0.9840 0.5747 0.038 Uiso calc R 1 . .
C C25 0.87768(13) 0.9510(2) 0.19492(10) 0.0251(3) Uani d . 1 . .
H H25A 0.9503 0.9631 0.1741 0.038 Uiso calc R 1 . .
H H25B 0.8810 0.8426 0.2259 0.038 Uiso calc R 1 . .
H H25C 0.8782 1.0402 0.2399 0.038 Uiso calc R 1 . .
C C26 0.60855(13) 0.9319(2) 0.37695(10) 0.0218(3) Uani d . 1 . .
H H26A 0.6867 0.9508 0.3644 0.033 Uiso calc R 1 . .
H H26B 0.6117 0.8232 0.4077 0.033 Uiso calc R 1 . .
H H26C 0.5971 1.0199 0.4188 0.033 Uiso calc R 1 . .
C C27 0.35678(15) 0.6596(2) 0.36912(11) 0.0228(3) Uani d . 1 . .
H H27A 0.4443 0.6303 0.3812 0.034 Uiso calc R 1 . .
H H27B 0.3073 0.6283 0.3040 0.034 Uiso calc R 1 . .
H H27C 0.3257 0.5997 0.4139 0.034 Uiso calc R 1 . .
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C17 . . 107.13(12) ?
C2 C1 H1A . . 110.3 ?
C17 C1 H1A . . 110.3 ?
C2 C1 H1B . . 110.3 ?
C17 C1 H1B . . 110.3 ?
H1A C1 H1B . . 108.5 ?
C3 C2 C1 . . 103.42(13) ?
C3 C2 H2A . . 111.1 ?
C1 C2 H2A . . 111.1 ?
C3 C2 H2B . . 111.1 ?
C1 C2 H2B . . 111.1 ?
H2A C2 H2B . . 109.0 ?
C2 C3 C4 . . 119.15(12) ?
C2 C3 C16 . . 103.82(11) ?
C4 C3 C16 . . 113.47(11) ?
C2 C3 H3A . . 106.5 ?
C4 C3 H3A . . 106.5 ?
C16 C3 H3A . . 106.5 ?
C5 C4 C3 . . 112.97(12) ?
C5 C4 C13 . . 108.62(11) ?
C3 C4 C13 . . 110.43(11) ?
C5 C4 H4A . . 108.2 ?
C3 C4 H4A . . 108.2 ?
C13 C4 H4A . . 108.2 ?
O1 C5 C6 . . 119.88(14) ?
O1 C5 C4 . . 123.22(13) ?
C6 C5 C4 . . 116.90(13) ?
C7 C6 C5 . . 123.69(15) ?
C7 C6 H6A . . 118.2 ?
C5 C6 H6A . . 118.2 ?
C6 C7 C8 . . 119.56(14) ?
C6 C7 C12 . . 123.02(13) ?
C8 C7 C12 . . 117.36(13) ?
C7 C8 C9 . . 111.24(13) ?
C7 C8 H8A . . 109.4 ?
C9 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
C9 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C10 C9 C8 . . 110.69(12) ?
C10 C9 Cl1 . . 109.97(11) ?
C8 C9 Cl1 . . 109.26(11) ?
C10 C9 H9A . . 109.0 ?
C8 C9 H9A . . 109.0 ?
Cl1 C9 H9A . . 109.0 ?
C9 C10 C11 . . 110.22(13) ?
C9 C10 H10A . . 109.6 ?
C11 C10 H10A . . 109.6 ?
C9 C10 H10B . . 109.6 ?
C11 C10 H10B . . 109.6 ?
H10A C10 H10B . . 108.1 ?
C10 C11 C12 . . 114.56(13) ?
C10 C11 H11A . . 108.6 ?
C12 C11 H11A . . 108.6 ?
C10 C11 H11B . . 108.6 ?
C12 C11 H11B . . 108.6 ?
H11A C11 H11B . . 107.6 ?
C7 C12 C11 . . 110.19(11) ?
C7 C12 C25 . . 107.75(12) ?
C11 C12 C25 . . 109.54(13) ?
C7 C12 C13 . . 108.94(12) ?
C11 C12 C13 . . 107.99(12) ?
C25 C12 C13 . . 112.42(11) ?
C14 C13 C4 . . 112.72(11) ?
C14 C13 C12 . . 112.87(12) ?
C4 C13 C12 . . 112.63(12) ?
C14 C13 H13A . . 106.0 ?
C4 C13 H13A . . 106.0 ?
C12 C13 H13A . . 106.0 ?
C13 C14 C15 . . 113.63(13) ?
C13 C14 H14A . . 108.8 ?
C15 C14 H14A . . 108.8 ?
C13 C14 H14B . . 108.8 ?
C15 C14 H14B . . 108.8 ?
H14A C14 H14B . . 107.7 ?
C16 C15 C14 . . 110.91(12) ?
C16 C15 H15A . . 109.5 ?
C14 C15 H15A . . 109.5 ?
C16 C15 H15B . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 108.0 ?
C15 C16 C26 . . 110.65(13) ?
C15 C16 C3 . . 107.93(10) ?
C26 C16 C3 . . 111.98(12) ?
C15 C16 C17 . . 116.36(12) ?
C26 C16 C17 . . 109.45(11) ?
C3 C16 C17 . . 100.07(11) ?
C18 C17 C1 . . 112.14(12) ?
C18 C17 C16 . . 118.76(12) ?
C1 C17 C16 . . 103.43(11) ?
C18 C17 H17A . . 107.3 ?
C1 C17 H17A . . 107.3 ?
C16 C17 H17A . . 107.3 ?
C27 C18 C17 . . 113.57(12) ?
C27 C18 C19 . . 109.40(13) ?
C17 C18 C19 . . 110.37(12) ?
C27 C18 H18A . . 107.8 ?
C17 C18 H18A . . 107.8 ?
C19 C18 H18A . . 107.8 ?
C20 C19 C18 . . 112.80(12) ?
C20 C19 H19A . . 109.0 ?
C18 C19 H19A . . 109.0 ?
C20 C19 H19B . . 109.0 ?
C18 C19 H19B . . 109.0 ?
H19A C19 H19B . . 107.8 ?
C21 C20 C19 . . 113.23(12) ?
C21 C20 H20A . . 108.9 ?
C19 C20 H20A . . 108.9 ?
C21 C20 H20B . . 108.9 ?
C19 C20 H20B . . 108.9 ?
H20A C20 H20B . . 107.7 ?
C20 C21 C22 . . 114.93(12) ?
C20 C21 H21A . . 108.5 ?
C22 C21 H21A . . 108.5 ?
C20 C21 H21B . . 108.5 ?
C22 C21 H21B . . 108.5 ?
H21A C21 H21B . . 107.5 ?
C23 C22 C24 . . 109.99(12) ?
C23 C22 C21 . . 112.17(12) ?
C24 C22 C21 . . 110.39(12) ?
C23 C22 H22A . . 108.1 ?
C24 C22 H22A . . 108.1 ?
C21 C22 H22A . . 108.1 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C12 C25 H25A . . 109.5 ?
C12 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C12 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C16 C26 H26A . . 109.5 ?
C16 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C16 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C18 C27 H27A . . 109.5 ?
C18 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C18 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C9 . 1.8143(14) ?
O1 C5 . 1.2203(19) ?
C1 C2 . 1.549(2) ?
C1 C17 . 1.562(2) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.531(2) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.5354(19) ?
C3 C16 . 1.548(2) ?
C3 H3A . 0.9800 ?
C4 C5 . 1.523(2) ?
C4 C13 . 1.551(2) ?
C4 H4A . 0.9800 ?
C5 C6 . 1.4728(19) ?
C6 C7 . 1.342(2) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.518(2) ?
C7 C12 . 1.519(2) ?
C8 C9 . 1.521(2) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.510(3) ?
C9 H9A . 0.9800 ?
C10 C11 . 1.532(2) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.548(2) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C25 . 1.5501(19) ?
C12 C13 . 1.5614(17) ?
C13 C14 . 1.530(2) ?
C13 H13A . 0.9800 ?
C14 C15 . 1.5344(19) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.533(2) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C26 . 1.5420(19) ?
C16 C17 . 1.5627(18) ?
C17 C18 . 1.5423(19) ?
C17 H17A . 0.9800 ?
C18 C27 . 1.538(2) ?
C18 C19 . 1.550(2) ?
C18 H18A . 0.9800 ?
C19 C20 . 1.5299(19) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 C21 . 1.5295(19) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 C22 . 1.5342(18) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.523(2) ?
C22 C24 . 1.530(2) ?
C22 H22A . 0.9800 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C11 H11B O1 2_645 0.9700 2.4500 3.377(2) 159.00 yes
C14 H14B O1 1_545 0.9700 2.4900 3.268(2) 137.00 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C17 C1 C2 C3 . . . . 11.85(16) ?
C1 C2 C3 C4 . . . . -164.30(12) ?
C1 C2 C3 C16 . . . . -36.94(15) ?
C2 C3 C4 C5 . . . . -60.75(17) ?
C16 C3 C4 C5 . . . . 176.54(11) ?
C2 C3 C4 C13 . . . . 177.39(12) ?
C16 C3 C4 C13 . . . . 54.68(15) ?
C3 C4 C5 O1 . . . . 21.5(2) ?
C13 C4 C5 O1 . . . . 144.42(14) ?
C3 C4 C5 C6 . . . . -158.47(12) ?
C13 C4 C5 C6 . . . . -35.59(16) ?
O1 C5 C6 C7 . . . . -172.50(15) ?
C4 C5 C6 C7 . . . . 7.5(2) ?
C5 C6 C7 C8 . . . . -177.02(13) ?
C5 C6 C7 C12 . . . . 0.2(2) ?
C6 C7 C8 C9 . . . . -133.34(16) ?
C12 C7 C8 C9 . . . . 49.29(18) ?
C7 C8 C9 C10 . . . . -55.93(17) ?
C7 C8 C9 Cl1 . . . . -177.18(11) ?
C8 C9 C10 C11 . . . . 59.34(16) ?
Cl1 C9 C10 C11 . . . . -179.83(11) ?
C9 C10 C11 C12 . . . . -55.40(18) ?
C6 C7 C12 C11 . . . . 139.49(15) ?
C8 C7 C12 C11 . . . . -43.24(17) ?
C6 C7 C12 C25 . . . . -101.04(16) ?
C8 C7 C12 C25 . . . . 76.23(15) ?
C6 C7 C12 C13 . . . . 21.18(19) ?
C8 C7 C12 C13 . . . . -161.54(12) ?
C10 C11 C12 C7 . . . . 45.83(17) ?
C10 C11 C12 C25 . . . . -72.54(17) ?
C10 C11 C12 C13 . . . . 164.71(13) ?
C5 C4 C13 C14 . . . . -172.73(12) ?
C3 C4 C13 C14 . . . . -48.33(15) ?
C5 C4 C13 C12 . . . . 58.15(15) ?
C3 C4 C13 C12 . . . . -177.45(11) ?
C7 C12 C13 C14 . . . . -179.60(12) ?
C11 C12 C13 C14 . . . . 60.73(15) ?
C25 C12 C13 C14 . . . . -60.24(17) ?
C7 C12 C13 C4 . . . . -50.55(14) ?
C11 C12 C13 C4 . . . . -170.22(12) ?
C25 C12 C13 C4 . . . . 68.81(17) ?
C4 C13 C14 C15 . . . . 49.92(16) ?
C12 C13 C14 C15 . . . . 178.93(12) ?
C13 C14 C15 C16 . . . . -55.38(17) ?
C14 C15 C16 C26 . . . . -64.78(16) ?
C14 C15 C16 C3 . . . . 58.06(15) ?
C14 C15 C16 C17 . . . . 169.50(12) ?
C2 C3 C16 C15 . . . . 169.53(12) ?
C4 C3 C16 C15 . . . . -59.66(15) ?
C2 C3 C16 C26 . . . . -68.45(14) ?
C4 C3 C16 C26 . . . . 62.37(15) ?
C2 C3 C16 C17 . . . . 47.42(13) ?
C4 C3 C16 C17 . . . . 178.24(11) ?
C2 C1 C17 C18 . . . . 146.24(12) ?
C2 C1 C17 C16 . . . . 17.11(15) ?
C15 C16 C17 C18 . . . . 80.39(16) ?
C26 C16 C17 C18 . . . . -45.94(18) ?
C3 C16 C17 C18 . . . . -163.70(13) ?
C15 C16 C17 C1 . . . . -154.66(13) ?
C26 C16 C17 C1 . . . . 79.02(14) ?
C3 C16 C17 C1 . . . . -38.74(13) ?
C1 C17 C18 C27 . . . . -175.77(13) ?
C16 C17 C18 C27 . . . . -55.15(18) ?
C1 C17 C18 C19 . . . . 60.95(16) ?
C16 C17 C18 C19 . . . . -178.43(13) ?
C27 C18 C19 C20 . . . . 81.20(16) ?
C17 C18 C19 C20 . . . . -153.13(14) ?
C18 C19 C20 C21 . . . . -175.93(14) ?
C19 C20 C21 C22 . . . . 177.44(14) ?
C20 C21 C22 C23 . . . . 61.84(18) ?
C20 C21 C22 C24 . . . . -175.12(13) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24744546
