##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2012-03-12
_journal_date_accepted     2012-03-22
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      4
_journal_page_first     o1211
_journal_page_last     o1212
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536812012482
_journal_coeditor_code     LH5434
_publ_contact_author_name     'Ibrahim Abdul Razak'
_publ_contact_author_address
;
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      MALAYSIA
;
_publ_contact_author_email     'arazaki@usm.my'
_publ_contact_author_fax     '604 6579150'
_publ_contact_author_phone     '604 6533438'
_publ_section_title
;
3β-Chloro-5α-cholestan-6-one
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Samina Khan Yusufzai' ?
;
School of Chemical Sciences
Universiti Sains Malaysia
11800 USM, Penang
Malaysia
;
    'Hasnah Osman'
;
Additional correspondence author, e-mail: ohasnah@usm.my.
;
;
School of Chemical Sciences
Universiti Sains Malaysia
11800 USM, Penang
Malaysia
;
    'Aisyah Saad Abdul Rahim' ?
;
School of Pharmaceutical Sciences
Universiti Sains Malaysia
11800 USM, Penang
Malaysia
;
    'Suhana Arshad' ?
;
School of Physics
Universiti Sains Malaysia
11800 USM, Penang
Malaysia
;
    'Ibrahim Abdul Razak'
;
Thomson Reuters ResearcherID: A-5599-2009.
;
;
School of Physics
Universiti Sains Malaysia
11800 USM, Penang
Malaysia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
3β-Chloro-5α-cholestan-6-one
;
_chemical_name_common     ?
_chemical_formula_moiety     'C27 H45 Cl O'
_chemical_formula_sum     'C27 H45 Cl O'
_chemical_formula_iupac     'C27 H45 Cl O'
_chemical_formula_weight     421.08
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21'
_symmetry_space_group_name_Hall     'P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     7.6603(3)
_cell_length_b     15.7249(6)
_cell_length_c     20.8434(8)
_cell_angle_alpha     90.00
_cell_angle_beta     94.069(2)
_cell_angle_gamma     90.00
_cell_volume     2504.41(17)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5836
_cell_measurement_theta_min     2.77
_cell_measurement_theta_max     30.07
_cell_measurement_temperature     100.0(10)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.117
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     928
_exptl_absorpt_coefficient_mu     0.168
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2009)'
_exptl_absorpt_correction_T_min     0.9595
_exptl_absorpt_correction_T_max     0.9769
_exptl_special_details
;
The crystal was placed in the cold stream of an Oxford Cryosystems Cobra
open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating at 100.0 (1) K.
;
_diffrn_ambient_temperature     100.0(10)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     14186
_diffrn_reflns_av_R_equivalents     0.0000
_diffrn_reflns_av_sigmaI/netI     0.0802
_diffrn_reflns_theta_min     0.98
_diffrn_reflns_theta_max     30.23
_diffrn_reflns_theta_full     30.23
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -22
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     29
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     14186
_reflns_number_gt     10360
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0980
_refine_ls_R_factor_gt     0.0666
_refine_ls_wR_factor_gt     0.1598
_refine_ls_wR_factor_ref     0.1789
_refine_ls_goodness_of_fit_ref     1.022
_refine_ls_restrained_S_all     1.022
_refine_ls_number_reflns     14186
_refine_ls_number_parameters     534
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0924P)²+0.2267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.737
_refine_diff_density_min     -0.340
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 6535 Friedel pairs'
_refine_ls_abs_structure_Flack     0.03(6)
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'
_computing_data_collection     'APEX2 (Bruker, 2009)'
_computing_cell_refinement     'SAINT (Bruker, 2009)'
_computing_data_reduction     'SAINT (Bruker, 2009)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                             'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cl Cl1A 0.95587(11) 0.43447(6) 1.15732(3) 0.0373(2) Uani d . 1 1 . .
    O O1A 0.5385(3) 0.36817(15) 0.94654(11) 0.0309(5) Uani d . 1 1 . .
    C C1A 0.6511(3) 0.43069(19) 0.85333(13) 0.0217(5) Uani d . 1 1 . .
    H H1AA 0.6273 0.4923 0.8481 0.026 Uiso calc R 1 1 . .
    H H1AB 0.5537 0.3995 0.8302 0.026 Uiso calc R 1 1 . .
    C C2A 0.6558(3) 0.40841(18) 0.92389(13) 0.0213(5) Uani d . 1 1 . .
    C C3A 0.8149(3) 0.43897(19) 0.96392(13) 0.0207(5) Uani d . 1 1 . .
    H H3AA 0.8174 0.5022 0.9593 0.025 Uiso calc R 1 1 . .
    C C4A 0.8036(4) 0.4207(2) 1.03561(13) 0.0246(6) Uani d . 1 1 . .
    H H4AA 0.6965 0.4470 1.0508 0.030 Uiso calc R 1 1 . .
    H H4AB 0.7975 0.3586 1.0428 0.030 Uiso calc R 1 1 . .
    C C5A 0.9647(4) 0.4573(2) 1.07281(13) 0.0257(6) Uani d . 1 1 . .
    H H5AA 0.9636 0.5204 1.0671 0.031 Uiso calc R 1 1 . .
    C C6A 1.1334(4) 0.4230(2) 1.04917(13) 0.0281(7) Uani d . 1 1 . .
    H H6AA 1.1404 0.3609 1.0570 0.034 Uiso calc R 1 1 . .
    H H6AB 1.2344 0.4502 1.0733 0.034 Uiso calc R 1 1 . .
    C C7A 1.1416(4) 0.4408(2) 0.97677(13) 0.0268(6) Uani d . 1 1 . .
    H H7AA 1.2504 0.4157 0.9621 0.032 Uiso calc R 1 1 . .
    H H7AB 1.1471 0.5030 0.9700 0.032 Uiso calc R 1 1 . .
    C C8A 0.9838(3) 0.40478(18) 0.93530(13) 0.0194(6) Uani d . 1 1 . .
    C C9A 0.9845(3) 0.43831(19) 0.86532(12) 0.0194(5) Uani d . 1 1 . .
    H H9AA 0.9757 0.5016 0.8683 0.023 Uiso calc R 1 1 . .
    C C10A 1.1523(4) 0.4202(2) 0.83238(13) 0.0242(6) Uani d . 1 1 . .
    H H10A 1.1709 0.3579 0.8314 0.029 Uiso calc R 1 1 . .
    H H10B 1.2522 0.4456 0.8584 0.029 Uiso calc R 1 1 . .
    C C11A 1.1515(3) 0.4548(2) 0.76347(13) 0.0226(6) Uani d . 1 1 . .
    H H11A 1.1527 0.5177 0.7648 0.027 Uiso calc R 1 1 . .
    H H11B 1.2591 0.4358 0.7441 0.027 Uiso calc R 1 1 . .
    C C12A 0.9914(3) 0.42491(18) 0.72111(13) 0.0185(5) Uani d . 1 1 . .
    C C13A 0.9501(4) 0.47380(18) 0.65620(13) 0.0194(5) Uani d . 1 1 . .
    H H13A 0.9715 0.5355 0.6652 0.023 Uiso calc R 1 1 . .
    C C14A 0.7497(4) 0.46238(19) 0.64270(13) 0.0231(6) Uani d . 1 1 . .
    H H14A 0.7248 0.4171 0.6103 0.028 Uiso calc R 1 1 . .
    H H14B 0.6959 0.5160 0.6260 0.028 Uiso calc R 1 1 . .
    C C15A 0.6741(3) 0.4377(2) 0.70748(12) 0.0225(5) Uani d . 1 1 . .
    H H15A 0.5754 0.4753 0.7169 0.027 Uiso calc R 1 1 . .
    H H15B 0.6334 0.3779 0.7068 0.027 Uiso calc R 1 1 . .
    C C16A 0.8290(3) 0.45001(17) 0.75665(12) 0.0183(5) Uani d . 1 1 . .
    H H16A 0.8384 0.5127 0.7643 0.022 Uiso calc R 1 1 . .
    C C17A 0.8228(3) 0.40925(17) 0.82266(12) 0.0174(5) Uani d . 1 1 . .
    H H17A 0.8293 0.3461 0.8174 0.021 Uiso calc R 1 1 . .
    C C18A 0.9882(4) 0.3067(2) 0.93698(15) 0.0277(6) Uani d . 1 1 . .
    H H18A 1.0948 0.2865 0.9186 0.042 Uiso calc R 1 1 . .
    H H18B 0.8855 0.2843 0.9118 0.042 Uiso calc R 1 1 . .
    H H18C 0.9871 0.2872 0.9816 0.042 Uiso calc R 1 1 . .
    C C19A 0.9991(4) 0.32876(18) 0.70822(15) 0.0244(6) Uani d . 1 1 . .
    H H19A 1.0050 0.2980 0.7492 0.037 Uiso calc R 1 1 . .
    H H19B 1.1031 0.3157 0.6853 0.037 Uiso calc R 1 1 . .
    H H19C 0.8940 0.3113 0.6820 0.037 Uiso calc R 1 1 . .
    C C20A 1.2515(4) 0.45940(19) 0.61080(13) 0.0240(6) Uani d . 1 1 . .
    H H20A 1.3092 0.4518 0.5707 0.036 Uiso calc R 1 1 . .
    H H20B 1.2935 0.4160 0.6419 0.036 Uiso calc R 1 1 . .
    H H20C 1.2788 0.5160 0.6284 0.036 Uiso calc R 1 1 . .
    C C21A 1.0524(4) 0.45052(18) 0.59722(13) 0.0217(5) Uani d . 1 1 . .
    H H21A 1.0266 0.3897 0.5862 0.026 Uiso calc R 1 1 . .
    C C22A 0.9858(4) 0.50540(19) 0.53937(13) 0.0229(6) Uani d . 1 1 . .
    H H22A 0.8582 0.4963 0.5316 0.027 Uiso calc R 1 1 . .
    H H22B 1.0040 0.5660 0.5509 0.027 Uiso calc R 1 1 . .
    C C23A 1.0721(4) 0.48833(19) 0.47650(13) 0.0242(6) Uani d . 1 1 . .
    H H23A 1.1965 0.5059 0.4815 0.029 Uiso calc R 1 1 . .
    H H23B 1.0684 0.4266 0.4672 0.029 Uiso calc R 1 1 . .
    C C24A 0.9802(4) 0.53656(19) 0.41997(15) 0.0261(6) Uani d . 1 1 . .
    H H24A 0.8575 0.5166 0.4143 0.031 Uiso calc R 1 1 . .
    H H24B 0.9776 0.5977 0.4311 0.031 Uiso calc R 1 1 . .
    C C25A 1.0634(4) 0.5272(2) 0.35591(14) 0.0281(6) Uani d . 1 1 . .
    H H25A 1.1907 0.5411 0.3632 0.034 Uiso calc R 1 1 . .
    C C26A 1.0478(5) 0.4370(2) 0.33031(15) 0.0381(8) Uani d . 1 1 . .
    H H26A 1.0945 0.3972 0.3634 0.057 Uiso calc R 1 1 . .
    H H26B 1.1142 0.4317 0.2920 0.057 Uiso calc R 1 1 . .
    H H26C 0.9244 0.4238 0.3190 0.057 Uiso calc R 1 1 . .
    C C27A 0.9819(6) 0.5897(2) 0.30635(17) 0.0430(9) Uani d . 1 1 . .
    H H27A 1.0020 0.6480 0.3217 0.064 Uiso calc R 1 1 . .
    H H27B 0.8557 0.5791 0.3001 0.064 Uiso calc R 1 1 . .
    H H27C 1.0355 0.5821 0.2654 0.064 Uiso calc R 1 1 . .
    Cl Cl1B 0.48971(13) 0.70424(7) 0.33925(4) 0.0439(2) Uani d . 1 1 . .
    O O1B 0.0567(3) 0.78060(15) 0.52100(10) 0.0317(5) Uani d . 1 1 . .
    C C1B 0.1591(3) 0.72188(18) 0.62247(13) 0.0208(5) Uani d . 1 1 . .
    H H1BA 0.1333 0.6606 0.6275 0.025 Uiso calc R 1 1 . .
    H H1BB 0.0609 0.7544 0.6388 0.025 Uiso calc R 1 1 . .
    C C2B 0.1684(4) 0.74109(18) 0.55219(14) 0.0221(6) Uani d . 1 1 . .
    C C3B 0.3314(3) 0.7090(2) 0.52305(13) 0.0222(5) Uani d . 1 1 . .
    H H3BA 0.3339 0.6460 0.5297 0.027 Uiso calc R 1 1 . .
    C C4B 0.3277(4) 0.7235(2) 0.45059(14) 0.0268(6) Uani d . 1 1 . .
    H H4BA 0.2229 0.6959 0.4292 0.032 Uiso calc R 1 1 . .
    H H4BB 0.3211 0.7852 0.4413 0.032 Uiso calc R 1 1 . .
    C C5B 0.4905(4) 0.6868(2) 0.42489(14) 0.0308(7) Uani d . 1 1 . .
    H H5BA 0.4909 0.6241 0.4328 0.037 Uiso calc R 1 1 . .
    C C6B 0.6570(4) 0.7241(2) 0.45813(15) 0.0347(8) Uani d . 1 1 . .
    H H6BA 0.6627 0.7858 0.4489 0.042 Uiso calc R 1 1 . .
    H H6BB 0.7606 0.6966 0.4413 0.042 Uiso calc R 1 1 . .
    C C7B 0.6589(4) 0.7099(2) 0.53135(14) 0.0290(7) Uani d . 1 1 . .
    H H7BA 0.7643 0.7376 0.5523 0.035 Uiso calc R 1 1 . .
    H H7BB 0.6680 0.6482 0.5402 0.035 Uiso calc R 1 1 . .
    C C8B 0.4956(4) 0.74503(19) 0.56156(14) 0.0221(6) Uani d . 1 1 . .
    C C9B 0.4919(3) 0.71337(19) 0.63200(13) 0.0216(6) Uani d . 1 1 . .
    H H9BA 0.4821 0.6500 0.6293 0.026 Uiso calc R 1 1 . .
    C C10B 0.6575(3) 0.7313(2) 0.67522(14) 0.0262(6) Uani d . 1 1 . .
    H H10C 0.6768 0.7935 0.6772 0.031 Uiso calc R 1 1 . .
    H H10D 0.7588 0.7055 0.6556 0.031 Uiso calc R 1 1 . .
    C C11B 0.6503(4) 0.6971(2) 0.74369(14) 0.0261(6) Uani d . 1 1 . .
    H H11C 0.7569 0.7153 0.7697 0.031 Uiso calc R 1 1 . .
    H H11D 0.6497 0.6342 0.7424 0.031 Uiso calc R 1 1 . .
    C C12B 0.4889(4) 0.72799(18) 0.77626(14) 0.0215(6) Uani d . 1 1 . .
    C C13B 0.4411(4) 0.68052(18) 0.83786(13) 0.0216(6) Uani d . 1 1 . .
    H H13B 0.4561 0.6184 0.8294 0.026 Uiso calc R 1 1 . .
    C C14B 0.2412(4) 0.6963(2) 0.83999(13) 0.0244(6) Uani d . 1 1 . .
    H H14C 0.1824 0.6446 0.8548 0.029 Uiso calc R 1 1 . .
    H H14D 0.2194 0.7435 0.8698 0.029 Uiso calc R 1 1 . .
    C C15B 0.1708(4) 0.71938(19) 0.77054(13) 0.0235(6) Uani d . 1 1 . .
    H H15C 0.0718 0.6821 0.7558 0.028 Uiso calc R 1 1 . .
    H H15D 0.1320 0.7794 0.7678 0.028 Uiso calc R 1 1 . .
    C C16B 0.3282(3) 0.70463(18) 0.73089(13) 0.0196(5) Uani d . 1 1 . .
    H H16B 0.3348 0.6417 0.7245 0.024 Uiso calc R 1 1 . .
    C C17B 0.3284(3) 0.74356(18) 0.66389(13) 0.0191(5) Uani d . 1 1 . .
    H H17B 0.3353 0.8068 0.6687 0.023 Uiso calc R 1 1 . .
    C C18B 0.4960(4) 0.8432(2) 0.55865(15) 0.0295(7) Uani d . 1 1 . .
    H H18D 0.5977 0.8651 0.5847 0.044 Uiso calc R 1 1 . .
    H H18E 0.3885 0.8651 0.5755 0.044 Uiso calc R 1 1 . .
    H H18F 0.5020 0.8616 0.5139 0.044 Uiso calc R 1 1 . .
    C C19B 0.5012(4) 0.82440(19) 0.78917(15) 0.0265(6) Uani d . 1 1 . .
    H H19D 0.6030 0.8362 0.8190 0.040 Uiso calc R 1 1 . .
    H H19E 0.3947 0.8438 0.8081 0.040 Uiso calc R 1 1 . .
    H H19F 0.5138 0.8545 0.7486 0.040 Uiso calc R 1 1 . .
    C C20B 0.7436(4) 0.6881(2) 0.89911(14) 0.0269(6) Uani d . 1 1 . .
    H H20D 0.7886 0.7311 0.8706 0.040 Uiso calc R 1 1 . .
    H H20E 0.7672 0.6313 0.8825 0.040 Uiso calc R 1 1 . .
    H H20F 0.8014 0.6944 0.9423 0.040 Uiso calc R 1 1 . .
    C C21B 0.5456(4) 0.6999(2) 0.90218(13) 0.0246(6) Uani d . 1 1 . .
    H H21B 0.5240 0.7607 0.9133 0.030 Uiso calc R 1 1 . .
    C C22B 0.4755(4) 0.6440(2) 0.95550(14) 0.0251(6) Uani d . 1 1 . .
    H H22C 0.3482 0.6543 0.9565 0.030 Uiso calc R 1 1 . .
    H H22D 0.4913 0.5836 0.9439 0.030 Uiso calc R 1 1 . .
    C C23B 0.5618(4) 0.6585(2) 1.02329(14) 0.0287(7) Uani d . 1 1 . .
    H H23C 0.6844 0.6383 1.0249 0.034 Uiso calc R 1 1 . .
    H H23D 0.5638 0.7202 1.0328 0.034 Uiso calc R 1 1 . .
    C C24B 0.4650(5) 0.6122(2) 1.07447(14) 0.0302(7) Uani d . 1 1 . .
    H H24C 0.4507 0.5518 1.0616 0.036 Uiso calc R 1 1 . .
    H H24D 0.3465 0.6371 1.0755 0.036 Uiso calc R 1 1 . .
    C C25B 0.5553(5) 0.6157(2) 1.14292(16) 0.0365(8) Uani d . 1 1 . .
    H H25B 0.6779 0.5944 1.1411 0.044 Uiso calc R 1 1 . .
    C C26B 0.5628(6) 0.7051(3) 1.16937(17) 0.0534(11) Uani d . 1 1 . .
    H H26D 0.6242 0.7419 1.1405 0.080 Uiso calc R 1 1 . .
    H H26E 0.6254 0.7050 1.2120 0.080 Uiso calc R 1 1 . .
    H H26F 0.4436 0.7263 1.1728 0.080 Uiso calc R 1 1 . .
    C C27B 0.4601(7) 0.5578(3) 1.18807(19) 0.0580(13) Uani d . 1 1 . .
    H H27D 0.5212 0.5589 1.2310 0.087 Uiso calc R 1 1 . .
    H H27E 0.4583 0.4995 1.1714 0.087 Uiso calc R 1 1 . .
    H H27F 0.3398 0.5780 1.1907 0.087 Uiso calc R 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    Cl1A C5A . 1.804(3) ?
    O1A C2A . 1.221(3) ?
    C1A C2A . 1.510(4) ?
    C1A C17A . 1.540(4) ?
    C1A H1AA . 0.9900 ?
    C1A H1AB . 0.9900 ?
    C2A C3A . 1.506(4) ?
    C3A C4A . 1.530(4) ?
    C3A C8A . 1.558(4) ?
    C3A H3AA . 1.0000 ?
    C4A C5A . 1.523(4) ?
    C4A H4AA . 0.9900 ?
    C4A H4AB . 0.9900 ?
    C5A C6A . 1.515(4) ?
    C5A H5AA . 1.0000 ?
    C6A C7A . 1.540(4) ?
    C6A H6AA . 0.9900 ?
    C6A H6AB . 0.9900 ?
    C7A C8A . 1.542(4) ?
    C7A H7AA . 0.9900 ?
    C7A H7AB . 0.9900 ?
    C8A C18A . 1.542(4) ?
    C8A C9A . 1.551(4) ?
    C9A C10A . 1.526(4) ?
    C9A C17A . 1.542(4) ?
    C9A H9AA . 1.0000 ?
    C10A C11A . 1.535(4) ?
    C10A H10A . 0.9900 ?
    C10A H10B . 0.9900 ?
    C11A C12A . 1.533(4) ?
    C11A H11A . 0.9900 ?
    C11A H11B . 0.9900 ?
    C12A C19A . 1.538(4) ?
    C12A C16A . 1.544(4) ?
    C12A C13A . 1.569(4) ?
    C13A C21A . 1.548(4) ?
    C13A C14A . 1.552(4) ?
    C13A H13A . 1.0000 ?
    C14A C15A . 1.555(4) ?
    C14A H14A . 0.9900 ?
    C14A H14B . 0.9900 ?
    C15A C16A . 1.524(4) ?
    C15A H15A . 0.9900 ?
    C15A H15B . 0.9900 ?
    C16A C17A . 1.522(4) ?
    C16A H16A . 1.0000 ?
    C17A H17A . 1.0000 ?
    C18A H18A . 0.9800 ?
    C18A H18B . 0.9800 ?
    C18A H18C . 0.9800 ?
    C19A H19A . 0.9800 ?
    C19A H19B . 0.9800 ?
    C19A H19C . 0.9800 ?
    C20A C21A . 1.538(4) ?
    C20A H20A . 0.9800 ?
    C20A H20B . 0.9800 ?
    C20A H20C . 0.9800 ?
    C21A C22A . 1.540(4) ?
    C21A H21A . 1.0000 ?
    C22A C23A . 1.533(4) ?
    C22A H22A . 0.9900 ?
    C22A H22B . 0.9900 ?
    C23A C24A . 1.530(4) ?
    C23A H23A . 0.9900 ?
    C23A H23B . 0.9900 ?
    C24A C25A . 1.527(4) ?
    C24A H24A . 0.9900 ?
    C24A H24B . 0.9900 ?
    C25A C26A . 1.517(5) ?
    C25A C27A . 1.527(5) ?
    C25A H25A . 1.0000 ?
    C26A H26A . 0.9800 ?
    C26A H26B . 0.9800 ?
    C26A H26C . 0.9800 ?
    C27A H27A . 0.9800 ?
    C27A H27B . 0.9800 ?
    C27A H27C . 0.9800 ?
    Cl1B C5B . 1.805(3) ?
    O1B C2B . 1.209(3) ?
    C1B C2B . 1.502(4) ?
    C1B C17B . 1.544(4) ?
    C1B H1BA . 0.9900 ?
    C1B H1BB . 0.9900 ?
    C2B C3B . 1.513(4) ?
    C3B C4B . 1.526(4) ?
    C3B C8B . 1.551(4) ?
    C3B H3BA . 1.0000 ?
    C4B C5B . 1.507(4) ?
    C4B H4BA . 0.9900 ?
    C4B H4BB . 0.9900 ?
    C5B C6B . 1.525(5) ?
    C5B H5BA . 1.0000 ?
    C6B C7B . 1.541(4) ?
    C6B H6BA . 0.9900 ?
    C6B H6BB . 0.9900 ?
    C7B C8B . 1.542(4) ?
    C7B H7BA . 0.9900 ?
    C7B H7BB . 0.9900 ?
    C8B C18B . 1.545(4) ?
    C8B C9B . 1.552(4) ?
    C9B C10B . 1.529(4) ?
    C9B C17B . 1.534(4) ?
    C9B H9BA . 1.0000 ?
    C10B C11B . 1.530(4) ?
    C10B H10C . 0.9900 ?
    C10B H10D . 0.9900 ?
    C11B C12B . 1.531(4) ?
    C11B H11C . 0.9900 ?
    C11B H11D . 0.9900 ?
    C12B C19B . 1.541(4) ?
    C12B C16B . 1.542(4) ?
    C12B C13B . 1.551(4) ?
    C13B C21B . 1.542(4) ?
    C13B C14B . 1.555(4) ?
    C13B H13B . 1.0000 ?
    C14B C15B . 1.551(4) ?
    C14B H14C . 0.9900 ?
    C14B H14D . 0.9900 ?
    C15B C16B . 1.527(4) ?
    C15B H15C . 0.9900 ?
    C15B H15D . 0.9900 ?
    C16B C17B . 1.525(4) ?
    C16B H16B . 1.0000 ?
    C17B H17B . 1.0000 ?
    C18B H18D . 0.9800 ?
    C18B H18E . 0.9800 ?
    C18B H18F . 0.9800 ?
    C19B H19D . 0.9800 ?
    C19B H19E . 0.9800 ?
    C19B H19F . 0.9800 ?
    C20B C21B . 1.534(4) ?
    C20B H20D . 0.9800 ?
    C20B H20E . 0.9800 ?
    C20B H20F . 0.9800 ?
    C21B C22B . 1.543(4) ?
    C21B H21B . 1.0000 ?
    C22B C23B . 1.534(4) ?
    C22B H22C . 0.9900 ?
    C22B H22D . 0.9900 ?
    C23B C24B . 1.527(4) ?
    C23B H23C . 0.9900 ?
    C23B H23D . 0.9900 ?
    C24B C25B . 1.542(5) ?
    C24B H24C . 0.9900 ?
    C24B H24D . 0.9900 ?
    C25B C26B . 1.509(6) ?
    C25B C27B . 1.531(5) ?
    C25B H25B . 1.0000 ?
    C26B H26D . 0.9800 ?
    C26B H26E . 0.9800 ?
    C26B H26F . 0.9800 ?
    C27B H27D . 0.9800 ?
    C27B H27E . 0.9800 ?
    C27B H27F . 0.9800 ?
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
    C2A C1A C17A . . 113.1(2) ?
    C2A C1A H1AA . . 109.0 ?
    C17A C1A H1AA . . 109.0 ?
    C2A C1A H1AB . . 109.0 ?
    C17A C1A H1AB . . 109.0 ?
    H1AA C1A H1AB . . 107.8 ?
    O1A C2A C3A . . 122.7(3) ?
    O1A C2A C1A . . 122.0(3) ?
    C3A C2A C1A . . 115.3(2) ?
    C2A C3A C4A . . 112.4(2) ?
    C2A C3A C8A . . 109.8(2) ?
    C4A C3A C8A . . 114.6(2) ?
    C2A C3A H3AA . . 106.5 ?
    C4A C3A H3AA . . 106.5 ?
    C8A C3A H3AA . . 106.5 ?
    C5A C4A C3A . . 109.1(2) ?
    C5A C4A H4AA . . 109.9 ?
    C3A C4A H4AA . . 109.9 ?
    C5A C4A H4AB . . 109.9 ?
    C3A C4A H4AB . . 109.9 ?
    H4AA C4A H4AB . . 108.3 ?
    C6A C5A C4A . . 112.3(3) ?
    C6A C5A Cl1A . . 109.8(2) ?
    C4A C5A Cl1A . . 109.7(2) ?
    C6A C5A H5AA . . 108.3 ?
    C4A C5A H5AA . . 108.3 ?
    Cl1A C5A H5AA . . 108.3 ?
    C5A C6A C7A . . 110.4(2) ?
    C5A C6A H6AA . . 109.6 ?
    C7A C6A H6AA . . 109.6 ?
    C5A C6A H6AB . . 109.6 ?
    C7A C6A H6AB . . 109.6 ?
    H6AA C6A H6AB . . 108.1 ?
    C6A C7A C8A . . 113.4(2) ?
    C6A C7A H7AA . . 108.9 ?
    C8A C7A H7AA . . 108.9 ?
    C6A C7A H7AB . . 108.9 ?
    C8A C7A H7AB . . 108.9 ?
    H7AA C7A H7AB . . 107.7 ?
    C18A C8A C7A . . 109.9(2) ?
    C18A C8A C9A . . 111.1(2) ?
    C7A C8A C9A . . 110.3(2) ?
    C18A C8A C3A . . 110.7(2) ?
    C7A C8A C3A . . 107.3(2) ?
    C9A C8A C3A . . 107.5(2) ?
    C10A C9A C17A . . 110.7(2) ?
    C10A C9A C8A . . 114.7(2) ?
    C17A C9A C8A . . 112.7(2) ?
    C10A C9A H9AA . . 106.0 ?
    C17A C9A H9AA . . 106.0 ?
    C8A C9A H9AA . . 106.0 ?
    C9A C10A C11A . . 114.0(2) ?
    C9A C10A H10A . . 108.7 ?
    C11A C10A H10A . . 108.7 ?
    C9A C10A H10B . . 108.7 ?
    C11A C10A H10B . . 108.7 ?
    H10A C10A H10B . . 107.6 ?
    C12A C11A C10A . . 112.4(2) ?
    C12A C11A H11A . . 109.1 ?
    C10A C11A H11A . . 109.1 ?
    C12A C11A H11B . . 109.1 ?
    C10A C11A H11B . . 109.1 ?
    H11A C11A H11B . . 107.9 ?
    C11A C12A C19A . . 111.3(2) ?
    C11A C12A C16A . . 106.5(2) ?
    C19A C12A C16A . . 112.2(2) ?
    C11A C12A C13A . . 116.8(2) ?
    C19A C12A C13A . . 109.8(2) ?
    C16A C12A C13A . . 99.7(2) ?
    C21A C13A C14A . . 112.3(2) ?
    C21A C13A C12A . . 119.1(2) ?
    C14A C13A C12A . . 103.7(2) ?
    C21A C13A H13A . . 107.1 ?
    C14A C13A H13A . . 107.1 ?
    C12A C13A H13A . . 107.1 ?
    C13A C14A C15A . . 107.2(2) ?
    C13A C14A H14A . . 110.3 ?
    C15A C14A H14A . . 110.3 ?
    C13A C14A H14B . . 110.3 ?
    C15A C14A H14B . . 110.3 ?
    H14A C14A H14B . . 108.5 ?
    C16A C15A C14A . . 103.4(2) ?
    C16A C15A H15A . . 111.1 ?
    C14A C15A H15A . . 111.1 ?
    C16A C15A H15B . . 111.1 ?
    C14A C15A H15B . . 111.1 ?
    H15A C15A H15B . . 109.0 ?
    C17A C16A C15A . . 118.8(2) ?
    C17A C16A C12A . . 113.8(2) ?
    C15A C16A C12A . . 105.1(2) ?
    C17A C16A H16A . . 106.1 ?
    C15A C16A H16A . . 106.1 ?
    C12A C16A H16A . . 106.1 ?
    C16A C17A C1A . . 111.4(2) ?
    C16A C17A C9A . . 108.7(2) ?
    C1A C17A C9A . . 111.7(2) ?
    C16A C17A H17A . . 108.3 ?
    C1A C17A H17A . . 108.3 ?
    C9A C17A H17A . . 108.3 ?
    C8A C18A H18A . . 109.5 ?
    C8A C18A H18B . . 109.5 ?
    H18A C18A H18B . . 109.5 ?
    C8A C18A H18C . . 109.5 ?
    H18A C18A H18C . . 109.5 ?
    H18B C18A H18C . . 109.5 ?
    C12A C19A H19A . . 109.5 ?
    C12A C19A H19B . . 109.5 ?
    H19A C19A H19B . . 109.5 ?
    C12A C19A H19C . . 109.5 ?
    H19A C19A H19C . . 109.5 ?
    H19B C19A H19C . . 109.5 ?
    C21A C20A H20A . . 109.5 ?
    C21A C20A H20B . . 109.5 ?
    H20A C20A H20B . . 109.5 ?
    C21A C20A H20C . . 109.5 ?
    H20A C20A H20C . . 109.5 ?
    H20B C20A H20C . . 109.5 ?
    C20A C21A C22A . . 111.2(2) ?
    C20A C21A C13A . . 112.6(2) ?
    C22A C21A C13A . . 109.3(2) ?
    C20A C21A H21A . . 107.8 ?
    C22A C21A H21A . . 107.8 ?
    C13A C21A H21A . . 107.8 ?
    C23A C22A C21A . . 115.6(2) ?
    C23A C22A H22A . . 108.4 ?
    C21A C22A H22A . . 108.4 ?
    C23A C22A H22B . . 108.4 ?
    C21A C22A H22B . . 108.4 ?
    H22A C22A H22B . . 107.4 ?
    C24A C23A C22A . . 111.6(2) ?
    C24A C23A H23A . . 109.3 ?
    C22A C23A H23A . . 109.3 ?
    C24A C23A H23B . . 109.3 ?
    C22A C23A H23B . . 109.3 ?
    H23A C23A H23B . . 108.0 ?
    C25A C24A C23A . . 115.3(3) ?
    C25A C24A H24A . . 108.4 ?
    C23A C24A H24A . . 108.4 ?
    C25A C24A H24B . . 108.4 ?
    C23A C24A H24B . . 108.4 ?
    H24A C24A H24B . . 107.5 ?
    C26A C25A C24A . . 111.7(3) ?
    C26A C25A C27A . . 110.2(3) ?
    C24A C25A C27A . . 110.7(3) ?
    C26A C25A H25A . . 108.0 ?
    C24A C25A H25A . . 108.0 ?
    C27A C25A H25A . . 108.0 ?
    C25A C26A H26A . . 109.5 ?
    C25A C26A H26B . . 109.5 ?
    H26A C26A H26B . . 109.5 ?
    C25A C26A H26C . . 109.5 ?
    H26A C26A H26C . . 109.5 ?
    H26B C26A H26C . . 109.5 ?
    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 C17B . . 113.9(2) ?
    C2B C1B H1BA . . 108.8 ?
    C17B C1B H1BA . . 108.8 ?
    C2B C1B H1BB . . 108.8 ?
    C17B C1B H1BB . . 108.8 ?
    H1BA C1B H1BB . . 107.7 ?
    O1B C2B C1B . . 123.2(3) ?
    O1B C2B C3B . . 121.9(3) ?
    C1B C2B C3B . . 114.9(2) ?
    C2B C3B C4B . . 112.9(2) ?
    C2B C3B C8B . . 109.4(2) ?
    C4B C3B C8B . . 114.5(2) ?
    C2B C3B H3BA . . 106.5 ?
    C4B C3B H3BA . . 106.5 ?
    C8B C3B H3BA . . 106.5 ?
    C5B C4B C3B . . 109.7(2) ?
    C5B C4B H4BA . . 109.7 ?
    C3B C4B H4BA . . 109.7 ?
    C5B C4B H4BB . . 109.7 ?
    C3B C4B H4BB . . 109.7 ?
    H4BA C4B H4BB . . 108.2 ?
    C4B C5B C6B . . 112.2(3) ?
    C4B C5B Cl1B . . 110.4(2) ?
    C6B C5B Cl1B . . 109.6(2) ?
    C4B C5B H5BA . . 108.2 ?
    C6B C5B H5BA . . 108.2 ?
    Cl1B C5B H5BA . . 108.2 ?
    C5B C6B C7B . . 110.1(3) ?
    C5B C6B H6BA . . 109.6 ?
    C7B C6B H6BA . . 109.6 ?
    C5B C6B H6BB . . 109.6 ?
    C7B C6B H6BB . . 109.6 ?
    H6BA C6B H6BB . . 108.2 ?
    C6B C7B C8B . . 113.7(2) ?
    C6B C7B H7BA . . 108.8 ?
    C8B C7B H7BA . . 108.8 ?
    C6B C7B H7BB . . 108.8 ?
    C8B C7B H7BB . . 108.8 ?
    H7BA C7B H7BB . . 107.7 ?
    C7B C8B C18B . . 109.7(3) ?
    C7B C8B C3B . . 108.0(2) ?
    C18B C8B C3B . . 110.4(2) ?
    C7B C8B C9B . . 110.0(2) ?
    C18B C8B C9B . . 111.0(3) ?
    C3B C8B C9B . . 107.7(2) ?
    C10B C9B C17B . . 110.9(2) ?
    C10B C9B C8B . . 115.3(2) ?
    C17B C9B C8B . . 112.4(2) ?
    C10B C9B H9BA . . 105.8 ?
    C17B C9B H9BA . . 105.8 ?
    C8B C9B H9BA . . 105.8 ?
    C9B C10B C11B . . 113.7(2) ?
    C9B C10B H10C . . 108.8 ?
    C11B C10B H10C . . 108.8 ?
    C9B C10B H10D . . 108.8 ?
    C11B C10B H10D . . 108.8 ?
    H10C C10B H10D . . 107.7 ?
    C10B C11B C12B . . 112.7(2) ?
    C10B C11B H11C . . 109.1 ?
    C12B C11B H11C . . 109.1 ?
    C10B C11B H11D . . 109.1 ?
    C12B C11B H11D . . 109.1 ?
    H11C C11B H11D . . 107.8 ?
    C11B C12B C19B . . 110.3(2) ?
    C11B C12B C16B . . 106.7(2) ?
    C19B C12B C16B . . 112.2(2) ?
    C11B C12B C13B . . 117.4(2) ?
    C19B C12B C13B . . 110.1(2) ?
    C16B C12B C13B . . 99.7(2) ?
    C21B C13B C12B . . 119.1(2) ?
    C21B C13B C14B . . 113.3(2) ?
    C12B C13B C14B . . 103.7(2) ?
    C21B C13B H13B . . 106.7 ?
    C12B C13B H13B . . 106.7 ?
    C14B C13B H13B . . 106.7 ?
    C15B C14B C13B . . 106.8(2) ?
    C15B C14B H14C . . 110.4 ?
    C13B C14B H14C . . 110.4 ?
    C15B C14B H14D . . 110.4 ?
    C13B C14B H14D . . 110.4 ?
    H14C C14B H14D . . 108.6 ?
    C16B C15B C14B . . 103.5(2) ?
    C16B C15B H15C . . 111.1 ?
    C14B C15B H15C . . 111.1 ?
    C16B C15B H15D . . 111.1 ?
    C14B C15B H15D . . 111.1 ?
    H15C C15B H15D . . 109.0 ?
    C17B C16B C15B . . 119.1(2) ?
    C17B C16B C12B . . 114.4(2) ?
    C15B C16B C12B . . 105.0(2) ?
    C17B C16B H16B . . 105.8 ?
    C15B C16B H16B . . 105.8 ?
    C12B C16B H16B . . 105.8 ?
    C16B C17B C9B . . 109.1(2) ?
    C16B C17B C1B . . 111.6(2) ?
    C9B C17B C1B . . 111.6(2) ?
    C16B C17B H17B . . 108.2 ?
    C9B C17B H17B . . 108.2 ?
    C1B C17B H17B . . 108.2 ?
    C8B C18B H18D . . 109.5 ?
    C8B C18B H18E . . 109.5 ?
    H18D C18B H18E . . 109.5 ?
    C8B C18B H18F . . 109.5 ?
    H18D C18B H18F . . 109.5 ?
    H18E C18B H18F . . 109.5 ?
    C12B C19B H19D . . 109.5 ?
    C12B C19B H19E . . 109.5 ?
    H19D C19B H19E . . 109.5 ?
    C12B C19B H19F . . 109.5 ?
    H19D C19B H19F . . 109.5 ?
    H19E C19B H19F . . 109.5 ?
    C21B C20B H20D . . 109.5 ?
    C21B C20B H20E . . 109.5 ?
    H20D C20B H20E . . 109.5 ?
    C21B C20B H20F . . 109.5 ?
    H20D C20B H20F . . 109.5 ?
    H20E C20B H20F . . 109.5 ?
    C20B C21B C13B . . 113.2(2) ?
    C20B C21B C22B . . 110.9(2) ?
    C13B C21B C22B . . 109.1(2) ?
    C20B C21B H21B . . 107.8 ?
    C13B C21B H21B . . 107.8 ?
    C22B C21B H21B . . 107.8 ?
    C23B C22B C21B . . 115.4(3) ?
    C23B C22B H22C . . 108.4 ?
    C21B C22B H22C . . 108.4 ?
    C23B C22B H22D . . 108.4 ?
    C21B C22B H22D . . 108.4 ?
    H22C C22B H22D . . 107.5 ?
    C24B C23B C22B . . 111.9(3) ?
    C24B C23B H23C . . 109.2 ?
    C22B C23B H23C . . 109.2 ?
    C24B C23B H23D . . 109.2 ?
    C22B C23B H23D . . 109.2 ?
    H23C C23B H23D . . 107.9 ?
    C23B C24B C25B . . 114.9(3) ?
    C23B C24B H24C . . 108.5 ?
    C25B C24B H24C . . 108.5 ?
    C23B C24B H24D . . 108.5 ?
    C25B C24B H24D . . 108.5 ?
    H24C C24B H24D . . 107.5 ?
    C26B C25B C27B . . 109.7(3) ?
    C26B C25B C24B . . 112.0(3) ?
    C27B C25B C24B . . 110.2(3) ?
    C26B C25B H25B . . 108.3 ?
    C27B C25B H25B . . 108.3 ?
    C24B C25B H25B . . 108.3 ?
    C25B C26B H26D . . 109.5 ?
    C25B C26B H26E . . 109.5 ?
    H26D C26B H26E . . 109.5 ?
    C25B C26B H26F . . 109.5 ?
    H26D C26B H26F . . 109.5 ?
    H26E C26B H26F . . 109.5 ?
    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 ?
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
    C17A C1A C2A O1A . . . . -131.1(3) ?
    C17A C1A C2A C3A . . . . 48.7(3) ?
    O1A C2A C3A C4A . . . . -5.1(4) ?
    C1A C2A C3A C4A . . . . 175.2(2) ?
    O1A C2A C3A C8A . . . . 123.7(3) ?
    C1A C2A C3A C8A . . . . -56.0(3) ?
    C2A C3A C4A C5A . . . . -177.3(2) ?
    C8A C3A C4A C5A . . . . 56.4(3) ?
    C3A C4A C5A C6A . . . . -56.4(3) ?
    C3A C4A C5A Cl1A . . . . -178.8(2) ?
    C4A C5A C6A C7A . . . . 56.8(4) ?
    Cl1A C5A C6A C7A . . . . 179.2(2) ?
    C5A C6A C7A C8A . . . . -56.2(4) ?
    C6A C7A C8A C18A . . . . -67.0(3) ?
    C6A C7A C8A C9A . . . . 170.2(3) ?
    C6A C7A C8A C3A . . . . 53.4(3) ?
    C2A C3A C8A C18A . . . . -62.2(3) ?
    C4A C3A C8A C18A . . . . 65.4(3) ?
    C2A C3A C8A C7A . . . . 178.0(2) ?
    C4A C3A C8A C7A . . . . -54.4(3) ?
    C2A C3A C8A C9A . . . . 59.3(3) ?
    C4A C3A C8A C9A . . . . -173.1(2) ?
    C18A C8A C9A C10A . . . . -66.0(3) ?
    C7A C8A C9A C10A . . . . 56.0(3) ?
    C3A C8A C9A C10A . . . . 172.7(2) ?
    C18A C8A C9A C17A . . . . 61.8(3) ?
    C7A C8A C9A C17A . . . . -176.1(2) ?
    C3A C8A C9A C17A . . . . -59.4(3) ?
    C17A C9A C10A C11A . . . . 51.8(3) ?
    C8A C9A C10A C11A . . . . -179.3(2) ?
    C9A C10A C11A C12A . . . . -53.4(3) ?
    C10A C11A C12A C19A . . . . -68.2(3) ?
    C10A C11A C12A C16A . . . . 54.3(3) ?
    C10A C11A C12A C13A . . . . 164.6(2) ?
    C11A C12A C13A C21A . . . . 81.2(3) ?
    C19A C12A C13A C21A . . . . -46.7(3) ?
    C16A C12A C13A C21A . . . . -164.6(2) ?
    C11A C12A C13A C14A . . . . -153.2(2) ?
    C19A C12A C13A C14A . . . . 78.9(3) ?
    C16A C12A C13A C14A . . . . -39.0(3) ?
    C21A C13A C14A C15A . . . . 149.2(2) ?
    C12A C13A C14A C15A . . . . 19.3(3) ?
    C13A C14A C15A C16A . . . . 8.7(3) ?
    C14A C15A C16A C17A . . . . -163.1(2) ?
    C14A C15A C16A C12A . . . . -34.3(3) ?
    C11A C12A C16A C17A . . . . -60.5(3) ?
    C19A C12A C16A C17A . . . . 61.5(3) ?
    C13A C12A C16A C17A . . . . 177.6(2) ?
    C11A C12A C16A C15A . . . . 167.8(2) ?
    C19A C12A C16A C15A . . . . -70.2(3) ?
    C13A C12A C16A C15A . . . . 46.0(3) ?
    C15A C16A C17A C1A . . . . -50.7(3) ?
    C12A C16A C17A C1A . . . . -175.3(2) ?
    C15A C16A C17A C9A . . . . -174.3(2) ?
    C12A C16A C17A C9A . . . . 61.1(3) ?
    C2A C1A C17A C16A . . . . -167.2(2) ?
    C2A C1A C17A C9A . . . . -45.4(3) ?
    C10A C9A C17A C16A . . . . -53.8(3) ?
    C8A C9A C17A C16A . . . . 176.2(2) ?
    C10A C9A C17A C1A . . . . -177.3(2) ?
    C8A C9A C17A C1A . . . . 52.8(3) ?
    C14A C13A C21A C20A . . . . -178.5(2) ?
    C12A C13A C21A C20A . . . . -57.1(3) ?
    C14A C13A C21A C22A . . . . 57.3(3) ?
    C12A C13A C21A C22A . . . . 178.7(2) ?
    C20A C21A C22A C23A . . . . 56.4(3) ?
    C13A C21A C22A C23A . . . . -178.7(2) ?
    C21A C22A C23A C24A . . . . 172.0(2) ?
    C22A C23A C24A C25A . . . . 176.8(3) ?
    C23A C24A C25A C26A . . . . 66.8(4) ?
    C23A C24A C25A C27A . . . . -169.9(3) ?
    C17B C1B C2B O1B . . . . -130.8(3) ?
    C17B C1B C2B C3B . . . . 47.8(3) ?
    O1B C2B C3B C4B . . . . -6.2(4) ?
    C1B C2B C3B C4B . . . . 175.2(2) ?
    O1B C2B C3B C8B . . . . 122.7(3) ?
    C1B C2B C3B C8B . . . . -56.0(3) ?
    C2B C3B C4B C5B . . . . -177.8(3) ?
    C8B C3B C4B C5B . . . . 56.1(3) ?
    C3B C4B C5B C6B . . . . -56.9(4) ?
    C3B C4B C5B Cl1B . . . . -179.5(2) ?
    C4B C5B C6B C7B . . . . 56.8(4) ?
    Cl1B C5B C6B C7B . . . . 179.8(2) ?
    C5B C6B C7B C8B . . . . -55.2(4) ?
    C6B C7B C8B C18B . . . . -68.3(4) ?
    C6B C7B C8B C3B . . . . 52.1(4) ?
    C6B C7B C8B C9B . . . . 169.4(3) ?
    C2B C3B C8B C7B . . . . 179.1(2) ?
    C4B C3B C8B C7B . . . . -53.0(3) ?
    C2B C3B C8B C18B . . . . -60.9(3) ?
    C4B C3B C8B C18B . . . . 67.0(3) ?
    C2B C3B C8B C9B . . . . 60.3(3) ?
    C4B C3B C8B C9B . . . . -171.7(2) ?
    C7B C8B C9B C10B . . . . 53.7(3) ?
    C18B C8B C9B C10B . . . . -67.9(3) ?
    C3B C8B C9B C10B . . . . 171.2(2) ?
    C7B C8B C9B C17B . . . . -177.9(2) ?
    C18B C8B C9B C17B . . . . 60.5(3) ?
    C3B C8B C9B C17B . . . . -60.4(3) ?
    C17B C9B C10B C11B . . . . 52.3(3) ?
    C8B C9B C10B C11B . . . . -178.5(3) ?
    C9B C10B C11B C12B . . . . -53.9(4) ?
    C10B C11B C12B C19B . . . . -68.1(3) ?
    C10B C11B C12B C16B . . . . 54.0(3) ?
    C10B C11B C12B C13B . . . . 164.7(2) ?
    C11B C12B C13B C21B . . . . 78.0(3) ?
    C19B C12B C13B C21B . . . . -49.3(3) ?
    C16B C12B C13B C21B . . . . -167.4(2) ?
    C11B C12B C13B C14B . . . . -155.0(2) ?
    C19B C12B C13B C14B . . . . 77.6(3) ?
    C16B C12B C13B C14B . . . . -40.4(3) ?
    C21B C13B C14B C15B . . . . 151.8(2) ?
    C12B C13B C14B C15B . . . . 21.3(3) ?
    C13B C14B C15B C16B . . . . 6.9(3) ?
    C14B C15B C16B C17B . . . . -162.9(2) ?
    C14B C15B C16B C12B . . . . -33.2(3) ?
    C11B C12B C16B C17B . . . . -58.9(3) ?
    C19B C12B C16B C17B . . . . 62.1(3) ?
    C13B C12B C16B C17B . . . . 178.6(2) ?
    C11B C12B C16B C15B . . . . 168.7(2) ?
    C19B C12B C16B C15B . . . . -70.4(3) ?
    C13B C12B C16B C15B . . . . 46.1(3) ?
    C15B C16B C17B C9B . . . . -175.1(2) ?
    C12B C16B C17B C9B . . . . 59.6(3) ?
    C15B C16B C17B C1B . . . . -51.4(3) ?
    C12B C16B C17B C1B . . . . -176.7(2) ?
    C10B C9B C17B C16B . . . . -53.4(3) ?
    C8B C9B C17B C16B . . . . 175.9(2) ?
    C10B C9B C17B C1B . . . . -177.1(2) ?
    C8B C9B C17B C1B . . . . 52.2(3) ?
    C2B C1B C17B C16B . . . . -166.8(2) ?
    C2B C1B C17B C9B . . . . -44.5(3) ?
    C12B C13B C21B C20B . . . . -55.1(4) ?
    C14B C13B C21B C20B . . . . -177.4(3) ?
    C12B C13B C21B C22B . . . . -179.1(2) ?
    C14B C13B C21B C22B . . . . 58.6(3) ?
    C20B C21B C22B C23B . . . . 57.0(3) ?
    C13B C21B C22B C23B . . . . -177.7(2) ?
    C21B C22B C23B C24B . . . . 170.3(3) ?
    C22B C23B C24B C25B . . . . 173.6(3) ?
    C23B C24B C25B C26B . . . . 65.1(4) ?
    C23B C24B C25B C27B . . . . -172.6(3) ?
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
    C7A H7AA O1A 1_655 0.9900 2.3700 3.349(4) 168.00 yes
    C7B H7BA O1B 1_655 0.9900 2.4700 3.265(4) 137.00 yes
    C23A H23B O1B 2_646 0.9900 2.5100 3.414(4) 152.00 yes
    C23B H23D O1A 2_657 0.9900 2.5000 3.453(4) 161.00 yes
