##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It 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 may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#           Copyright International Union of Crystallography                 #
#                                                                            #
##############################################################################

data_k98005
_audit_creation_method
;
SHELXL-97, macros written locally, and C. P. Brock
;
_journal_date_recd_electronic     2005-09-29
_journal_date_accepted     2006-01-05
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2006
_journal_volume     62
_journal_issue      3
_journal_page_first     488
_journal_page_last     497
_journal_paper_category     FA
_journal_coeditor_code     DE5024
_chemical_name_systematic
;
S,S-1,2-dicyclohexylethane-1,2-diol
;
_chemical_formula_moiety     'C14 H26 O2'
_chemical_formula_sum     'C14 H26 O2'
_chemical_formula_weight     226.35
_chemical_melting_point     130-135_C
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P1 21 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     5.5400(10)
_cell_length_b     41.653(6)
_cell_length_c     12.025(2)
_cell_angle_alpha     90.
_cell_angle_beta     90.330(10)
_cell_angle_gamma     90.
_cell_volume     2774.8(8)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     49711
_cell_measurement_theta_min     1.0
_cell_measurement_theta_max     25.0
_cell_measurement_temperature     295.0(10)
_exptl_crystal_description
;
Needles.  Long axis is a.  Prism faces are {010} and {001}.
;
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.32
_exptl_crystal_size_min     0.25
_exptl_crystal_density_diffrn     1.084
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1008
_exptl_absorpt_coefficient_mu     0.070
_exptl_absorpt_correction_type     none
_exptl_special_details
;
The crystal-to-detector distance was 50 mm.  Each frame was
measured for 100 s.  The number of scan sets measured was 6;
the total number of frames measured was 701.
;
_diffrn_ambient_temperature     295.0(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     'Nonius Kappa-CCD diffractometer'
_diffrn_measurement_method     'φ and ω scans with 1.0° steps'
_diffrn_detector_area_resol_mean     18
_diffrn_reflns_number     9310
_diffrn_reflns_av_R_equivalents     0.047
_diffrn_reflns_av_sigmaI/netI     0.049
_diffrn_reflns_theta_min     1.5
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -48
_diffrn_reflns_limit_k_max     49
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_decay_%     <1.
_refine_special_details
;
Friedel reflections were merged during the refinement.
The hydroxyl H atoms were located in difference maps and refined
isotropically.  All other H atoms were placed in calculated
positions.
An instruction TWIN  1  0  0   0 -1  0   0  0  -1
was included.  The value for the volume fraction of the
second individual converged to 0.0491(15).
;
_reflns_number_total     4928
_reflns_number_gt     3636
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.084
_refine_ls_R_factor_gt     0.056
_refine_ls_wR_factor_gt     0.130
_refine_ls_wR_factor_ref     0.144
_refine_ls_goodness_of_fit_ref     1.09
_refine_ls_restrained_S_all     1.09
_refine_ls_number_reflns     4928
_refine_ls_number_parameters     610
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'calc w=1/[σ²(Fo²)+(0.0680)²+0.40P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.23
_refine_diff_density_min     -0.11
_refine_ls_extinction_method     none
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'
_computing_data_collection     'COLLECT software (Nonius, 1998)'
_computing_cell_refinement     'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction     'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, Cascarano, Giacovazzo, Guagliardi, Burla,
Polidori & Camalli, 1994) in maXus (Mackay, Gilmore,
Edwards, Tremayne, Stewart & Shankland, 1998)
;
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL PC (Sheldrick, 1990)'
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
    O O01A 0.5502(5) 0.09857(8) 0.6291(2) 0.0587(8) Uani d . 1 . .
    H H01A 0.732(14) 0.1002(19) 0.629(6) 0.14(2) Uiso d . 1 . .
    O O02A 0.0464(5) 0.10222(9) 0.6135(3) 0.0545(8) Uani d . 1 . .
    H H02A 0.089(10) 0.0872(14) 0.648(5) 0.08(2) Uiso d . 1 . .
    C C01A 0.4345(7) 0.12682(10) 0.5870(3) 0.0486(10) Uani d . 1 . .
    H H03A 0.5315 0.1455 0.6090 0.058 Uiso calc R 1 . .
    C C11A 0.4130(8) 0.12667(12) 0.4611(4) 0.0600(12) Uani d . 1 . .
    H H04A 0.2802 0.1121 0.4416 0.072 Uiso calc R 1 . .
    C C12A 0.6425(11) 0.11375(19) 0.4036(4) 0.101(2) Uani d . 1 . .
    H H05A 0.7793 0.1270 0.4246 0.121 Uiso calc R 1 . .
    H H06A 0.6741 0.0921 0.4293 0.121 Uiso calc R 1 . .
    C C13A 0.6181(14) 0.1136(2) 0.2778(5) 0.124(3) Uani d . 1 . .
    H H07A 0.7690 0.1066 0.2452 0.148 Uiso calc R 1 . .
    H H08A 0.4935 0.0984 0.2560 0.148 Uiso calc R 1 . .
    C C14A 0.5567(13) 0.1453(3) 0.2354(5) 0.132(3) Uani d . 1 . .
    H H09A 0.5347 0.1441 0.1554 0.158 Uiso calc R 1 . .
    H H10A 0.6897 0.1599 0.2503 0.158 Uiso calc R 1 . .
    C C15A 0.3259(15) 0.1589(2) 0.2881(5) 0.138(3) Uani d . 1 . .
    H H11A 0.2991 0.1807 0.2626 0.166 Uiso calc R 1 . .
    H H12A 0.1880 0.1460 0.2659 0.166 Uiso calc R 1 . .
    C C16A 0.3525(13) 0.15845(17) 0.4148(4) 0.101(2) Uani d . 1 . .
    H H13A 0.4778 0.1735 0.4361 0.121 Uiso calc R 1 . .
    H H14A 0.2025 0.1657 0.4474 0.121 Uiso calc R 1 . .
    C C02A 0.1899(7) 0.12885(10) 0.6469(3) 0.0485(10) Uani d . 1 . .
    H H15A 0.1085 0.1482 0.6195 0.058 Uiso calc R 1 . .
    C C21A 0.2119(7) 0.13222(10) 0.7728(3) 0.0511(10) Uani d . 1 . .
    H H16A 0.3342 0.1169 0.7989 0.061 Uiso calc R 1 . .
    C C22A -0.0245(9) 0.12469(14) 0.8320(4) 0.0734(14) Uani d . 1 . .
    H H17A -0.1507 0.1386 0.8030 0.088 Uiso calc R 1 . .
    H H18A -0.0702 0.1027 0.8165 0.088 Uiso calc R 1 . .
    C C23A -0.0038(11) 0.12935(15) 0.9566(4) 0.0848(17) Uani d . 1 . .
    H H19A -0.1583 0.1247 0.9905 0.102 Uiso calc R 1 . .
    H H20A 0.1138 0.1143 0.9863 0.102 Uiso calc R 1 . .
    C C24A 0.0700(10) 0.16261(16) 0.9864(4) 0.0880(18) Uani d . 1 . .
    H H21A 0.0877 0.1644 1.0664 0.106 Uiso calc R 1 . .
    H H22A -0.0537 0.1776 0.9625 0.106 Uiso calc R 1 . .
    C C25A 0.3097(11) 0.17095(17) 0.9304(5) 0.0945(18) Uani d . 1 . .
    H H23A 0.3503 0.1932 0.9458 0.113 Uiso calc R 1 . .
    H H24A 0.4369 0.1575 0.9610 0.113 Uiso calc R 1 . .
    C C26A 0.2942(10) 0.16591(13) 0.8053(4) 0.0725(14) Uani d . 1 . .
    H H25A 0.4516 0.1699 0.7732 0.087 Uiso calc R 1 . .
    H H26A 0.1823 0.1814 0.7740 0.087 Uiso calc R 1 . .
    O O01B 0.1223(6) 0.04371(8) 0.7072(3) 0.0573(8) Uani d . 1 . .
    H H01B -0.007(8) 0.0409(10) 0.699(3) 0.044(12) Uiso d . 1 . .
    O O02B 0.6364(5) 0.03755(9) 0.7061(3) 0.0600(8) Uani d . 1 . .
    H H02B 0.579(8) 0.0552(12) 0.695(4) 0.052(15) Uiso d . 1 . .
    C C01B 0.2393(6) 0.01459(11) 0.6755(3) 0.0477(10) Uani d . 1 . .
    H H03B 0.1377 -0.0035 0.6980 0.057 Uiso calc R 1 . .
    C C11B 0.2722(7) 0.01321(12) 0.5484(4) 0.0567(11) Uani d . 1 . .
    H H04B 0.3963 0.0289 0.5282 0.068 Uiso calc R 1 . .
    C C12B 0.0429(9) 0.02177(15) 0.4859(4) 0.0738(14) Uani d . 1 . .
    H H05B -0.0078 0.0432 0.5072 0.089 Uiso calc R 1 . .
    H H06B -0.0840 0.0069 0.5067 0.089 Uiso calc R 1 . .
    C C13B 0.0765(12) 0.02059(16) 0.3607(5) 0.0930(18) Uani d . 1 . .
    H H07B -0.0754 0.0257 0.3242 0.112 Uiso calc R 1 . .
    H H08B 0.1936 0.0367 0.3390 0.112 Uiso calc R 1 . .
    C C14B 0.1611(11) -0.01180(16) 0.3226(4) 0.0892(17) Uani d . 1 . .
    H H09B 0.0347 -0.0275 0.3350 0.107 Uiso calc R 1 . .
    H H10B 0.1936 -0.0111 0.2435 0.107 Uiso calc R 1 . .
    C C15B 0.3852(12) -0.02195(19) 0.3838(5) 0.102(2) Uani d . 1 . .
    H H11B 0.5188 -0.0085 0.3608 0.122 Uiso calc R 1 . .
    H H12B 0.4237 -0.0439 0.3639 0.122 Uiso calc R 1 . .
    C C16B 0.3568(10) -0.01960(13) 0.5104(4) 0.0769(14) Uani d . 1 . .
    H H13B 0.2417 -0.0356 0.5346 0.092 Uiso calc R 1 . .
    H H14B 0.5106 -0.0244 0.5456 0.092 Uiso calc R 1 . .
    C C02B 0.4756(7) 0.01299(11) 0.7407(3) 0.0515(10) Uani d . 1 . .
    H H15B 0.5518 -0.0073 0.7197 0.062 Uiso calc R 1 . .
    C C21B 0.4514(7) 0.01204(11) 0.8674(3) 0.0584(11) Uani d . 1 . .
    H H16B 0.3136 -0.0018 0.8845 0.070 Uiso calc R 1 . .
    C C22B 0.4054(11) 0.04457(15) 0.9226(4) 0.0858(16) Uani d . 1 . .
    H H17B 0.5342 0.0592 0.9028 0.103 Uiso calc R 1 . .
    H H18B 0.2552 0.0534 0.8941 0.103 Uiso calc R 1 . .
    C C23B 0.3912(12) 0.04234(19) 1.0477(5) 0.108(2) Uani d . 1 . .
    H H19B 0.2505 0.0299 1.0683 0.129 Uiso calc R 1 . .
    H H20B 0.3735 0.0637 1.0788 0.129 Uiso calc R 1 . .
    C C24B 0.6167(12) 0.0267(2) 1.0957(5) 0.107(2) Uani d . 1 . .
    H H21B 0.7541 0.0406 1.0829 0.128 Uiso calc R 1 . .
    H H22B 0.5980 0.0243 1.1755 0.128 Uiso calc R 1 . .
    C C25B 0.6661(12) -0.00526(19) 1.0465(5) 0.101(2) Uani d . 1 . .
    H H23B 0.5401 -0.0201 1.0680 0.121 Uiso calc R 1 . .
    H H24B 0.8184 -0.0133 1.0752 0.121 Uiso calc R 1 . .
    C C26B 0.6773(9) -0.00343(15) 0.9204(4) 0.0777(15) Uani d . 1 . .
    H H25B 0.6963 -0.0249 0.8909 0.093 Uiso calc R 1 . .
    H H26B 0.8184 0.0089 0.8994 0.093 Uiso calc R 1 . .
    O O01C 1.0526(5) 0.30180(8) 0.9532(2) 0.0588(8) Uani d . 1 . .
    H H01C 1.197(9) 0.3004(11) 0.968(3) 0.055(12) Uiso d . 1 . .
    O O02C 0.5493(5) 0.29855(8) 0.9667(2) 0.0540(7) Uani d . 1 . .
    H H02C 0.613(10) 0.3155(13) 0.937(4) 0.081(18) Uiso d . 1 . .
    C C01C 0.9375(6) 0.27359(10) 0.9935(3) 0.0471(10) Uani d . 1 . .
    H H03C 1.0337 0.2550 0.9711 0.057 Uiso calc R 1 . .
    C C11C 0.9191(7) 0.27366(12) 1.1204(3) 0.0576(11) Uani d . 1 . .
    H H04C 0.7888 0.2885 1.1402 0.069 Uiso calc R 1 . .
    C C12C 1.1478(10) 0.28570(18) 1.1772(4) 0.0920(19) Uani d . 1 . .
    H H05C 1.1819 0.3074 1.1523 0.110 Uiso calc R 1 . .
    H H06C 1.2826 0.2722 1.1561 0.110 Uiso calc R 1 . .
    C C13C 1.1219(13) 0.2855(2) 1.3053(5) 0.115(2) Uani d . 1 . .
    H H07C 1.2727 0.2923 1.3391 0.138 Uiso calc R 1 . .
    H H08C 0.9976 0.3006 1.3268 0.138 Uiso calc R 1 . .
    C C14C 1.0596(14) 0.2538(2) 1.3465(5) 0.126(3) Uani d . 1 . .
    H H09C 1.0390 0.2547 1.4265 0.151 Uiso calc R 1 . .
    H H10C 1.1904 0.2390 1.3309 0.151 Uiso calc R 1 . .
    C C15C 0.8300(14) 0.2416(2) 1.2931(5) 0.129(3) Uani d . 1 . .
    H H11C 0.6958 0.2551 1.3147 0.155 Uiso calc R 1 . .
    H H12C 0.7976 0.2199 1.3188 0.155 Uiso calc R 1 . .
    C C16C 0.8534(13) 0.24160(17) 1.1649(5) 0.098(2) Uani d . 1 . .
    H H13C 0.9756 0.2262 1.1433 0.117 Uiso calc R 1 . .
    H H14C 0.7012 0.2349 1.1320 0.117 Uiso calc R 1 . .
    C C02C 0.6926(6) 0.27175(10) 0.9343(3) 0.0485(10) Uani d . 1 . .
    H H15C 0.6113 0.2524 0.9618 0.058 Uiso calc R 1 . .
    C C21C 0.7104(7) 0.26839(11) 0.8071(3) 0.0513(10) Uani d . 1 . .
    H H16C 0.8309 0.2838 0.7809 0.062 Uiso calc R 1 . .
    C C22C 0.4734(8) 0.27576(13) 0.7486(4) 0.0676(12) Uani d . 1 . .
    H H17C 0.4266 0.2977 0.7651 0.081 Uiso calc R 1 . .
    H H18C 0.3491 0.2616 0.7772 0.081 Uiso calc R 1 . .
    C C23C 0.4892(11) 0.27161(16) 0.6232(4) 0.0854(16) Uani d . 1 . .
    H H19C 0.3326 0.2758 0.5897 0.103 Uiso calc R 1 . .
    H H20C 0.6035 0.2869 0.5932 0.103 Uiso calc R 1 . .
    C C24C 0.5686(11) 0.23801(16) 0.5947(4) 0.0860(17) Uani d . 1 . .
    H H21C 0.5858 0.2361 0.5148 0.103 Uiso calc R 1 . .
    H H22C 0.4466 0.2228 0.6185 0.103 Uiso calc R 1 . .
    C C25C 0.8075(11) 0.23010(16) 0.6511(4) 0.0882(17) Uani d . 1 . .
    H H23C 0.8498 0.2080 0.6354 0.106 Uiso calc R 1 . .
    H H24C 0.9331 0.2437 0.6207 0.106 Uiso calc R 1 . .
    C C26C 0.7959(9) 0.23490(12) 0.7758(4) 0.0680(13) Uani d . 1 . .
    H H25C 0.9548 0.2313 0.8077 0.082 Uiso calc R 1 . .
    H H26C 0.6869 0.2192 0.8073 0.082 Uiso calc R 1 . .
    O O01D 0.6244(5) 0.35685(7) 0.8702(2) 0.0538(8) Uani d . 1 . .
    H H01D 0.476(9) 0.3591(11) 0.869(3) 0.058(13) Uiso d . 1 . .
    O O02D 1.1421(5) 0.36212(10) 0.8746(3) 0.0601(9) Uani d . 1 . .
    H H02D 1.079(11) 0.3472(14) 0.870(5) 0.08(2) Uiso d . 1 . .
    C C01D 0.7453(7) 0.38610(11) 0.9012(4) 0.0522(10) Uani d . 1 . .
    H H03D 0.6453 0.4043 0.8776 0.063 Uiso calc R 1 . .
    C C11D 0.7801(7) 0.38780(11) 1.0283(4) 0.0543(10) Uani d . 1 . .
    H H04D 0.9007 0.3716 1.0487 0.065 Uiso calc R 1 . .
    C C12D 0.5510(9) 0.37994(15) 1.0912(4) 0.0796(16) Uani d . 1 . .
    H H05D 0.4958 0.3587 1.0699 0.095 Uiso calc R 1 . .
    H H06D 0.4262 0.3952 1.0707 0.095 Uiso calc R 1 . .
    C C13D 0.5899(11) 0.38097(15) 1.2164(4) 0.0853(17) Uani d . 1 . .
    H H07D 0.4381 0.3767 1.2533 0.102 Uiso calc R 1 . .
    H H08D 0.7035 0.3643 1.2378 0.102 Uiso calc R 1 . .
    C C14D 0.6851(11) 0.41314(17) 1.2536(5) 0.0931(18) Uani d . 1 . .
    H H09D 0.5640 0.4295 1.2400 0.112 Uiso calc R 1 . .
    H H10D 0.7185 0.4126 1.3328 0.112 Uiso calc R 1 . .
    C C15D 0.9123(11) 0.42142(17) 1.1918(5) 0.0954(18) Uani d . 1 . .
    H H11D 1.0391 0.4066 1.2132 0.115 Uiso calc R 1 . .
    H H12D 0.9637 0.4429 1.2125 0.115 Uiso calc R 1 . .
    C C16D 0.8762(10) 0.41996(14) 1.0660(4) 0.0803(15) Uani d . 1 . .
    H H13D 0.7642 0.4367 1.0435 0.096 Uiso calc R 1 . .
    H H14D 1.0292 0.4241 1.0298 0.096 Uiso calc R 1 . .
    C C02D 0.9813(6) 0.38702(11) 0.8366(3) 0.0498(10) Uani d . 1 . .
    H H15D 1.0592 0.4074 0.8565 0.060 Uiso calc R 1 . .
    C C21D 0.9610(7) 0.38691(11) 0.7094(4) 0.0575(11) Uani d . 1 . .
    H H16D 0.8297 0.4016 0.6890 0.069 Uiso calc R 1 . .
    C C22D 0.9048(10) 0.35462(14) 0.6570(4) 0.0794(15) Uani d . 1 . .
    H H17D 0.7512 0.3469 0.6847 0.095 Uiso calc R 1 . .
    H H18D 1.0280 0.3393 0.6789 0.095 Uiso calc R 1 . .
    C C23D 0.8934(11) 0.35638(18) 0.5301(4) 0.100(2) Uani d . 1 . .
    H H19D 0.8648 0.3351 0.5002 0.120 Uiso calc R 1 . .
    H H20D 0.7597 0.3700 0.5077 0.120 Uiso calc R 1 . .
    C C24D 1.1258(11) 0.36964(19) 0.4831(5) 0.0972(19) Uani d . 1 . .
    H H21D 1.2566 0.3548 0.4986 0.117 Uiso calc R 1 . .
    H H22D 1.1102 0.3717 0.4031 0.117 Uiso calc R 1 . .
    C C25D 1.1847(11) 0.40159(16) 0.5324(5) 0.0911(18) Uani d . 1 . .
    H H23D 1.0635 0.4171 0.5093 0.109 Uiso calc R 1 . .
    H H24D 1.3395 0.4088 0.5046 0.109 Uiso calc R 1 . .
    C C26D 1.1942(8) 0.40033(13) 0.6586(4) 0.0683(13) Uani d . 1 . .
    H H25D 1.2220 0.4218 0.6872 0.082 Uiso calc R 1 . .
    H H26D 1.3291 0.3870 0.6816 0.082 Uiso calc R 1 . .
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
    O01A C01A . 1.431(5) no
    O02A C02A . 1.421(5) no
    C01A C02A . 1.541(5) no
    C01A C11A . 1.518(6) no
    C02A C21A . 1.525(6) no
    C11A C12A . 1.548(7) no
    C11A C16A . 1.474(8) no
    C12A C13A . 1.518(8) no
    C13A C14A . 1.458(11) no
    C14A C15A . 1.538(10) no
    C15A C16A . 1.529(8) no
    C21A C22A . 1.526(6) no
    C21A C26A . 1.526(7) no
    C22A C23A . 1.515(7) no
    C23A C24A . 1.488(9) no
    C24A C25A . 1.532(8) no
    C25A C26A . 1.521(7) no
    O01B C01B . 1.429(5) no
    O02B C02B . 1.420(5) no
    C01B C02B . 1.524(5) no
    C01B C11B . 1.541(6) no
    C02B C21B . 1.530(6) no
    C11B C12B . 1.515(6) no
    C11B C16B . 1.516(7) no
    C12B C13B . 1.519(7) no
    C13B C14B . 1.500(9) no
    C14B C15B . 1.500(8) no
    C15B C16B . 1.535(7) no
    C21B C22B . 1.531(7) no
    C21B C26B . 1.543(6) no
    C22B C23B . 1.510(7) no
    C23B C24B . 1.521(9) no
    C24B C25B . 1.481(10) no
    C25B C26B . 1.520(7) no
    O01C C01C . 1.423(5) no
    O02C C02C . 1.425(5) no
    C01C C02C . 1.530(5) no
    C01C C11C . 1.530(6) no
    C02C C21C . 1.540(6) no
    C11C C12C . 1.521(7) no
    C11C C16C . 1.484(8) no
    C12C C13C . 1.549(8) no
    C13C C14C . 1.451(11) no
    C14C C15C . 1.510(10) no
    C15C C16C . 1.548(8) no
    C21C C22C . 1.517(6) no
    C21C C26C . 1.521(7) no
    C22C C23C . 1.521(7) no
    C23C C24C . 1.507(9) no
    C24C C25C . 1.520(8) no
    C25C C26C . 1.514(7) no
    O01D C01D . 1.438(5) no
    O02D C02D . 1.440(5) no
    C01D C02D . 1.525(5) no
    C01D C11D . 1.541(6) no
    C02D C21D . 1.534(6) no
    C11D C12D . 1.517(6) no
    C11D C16D . 1.510(7) no
    C12D C13D . 1.520(7) no
    C13D C14D . 1.507(9) no
    C14D C15D . 1.506(8) no
    C15D C16D . 1.525(7) no
    C21D C22D . 1.517(7) no
    C21D C26D . 1.537(6) no
    C22D C23D . 1.528(7) no
    C23D C24D . 1.513(8) no
    C24D C25D . 1.492(9) no
    C25D C26D . 1.518(7) no
    O01A H01A . 1.01(8) no
    O02A H02A . 0.79(6) no
    O01B H01B . 0.73(4) no
    O02B H02B . 0.81(5) no
    O01C H01C . 0.82(5) no
    O02C H02C . 0.87(6) no
    O01D H01D . 0.83(5) no
    O02D H02D . 0.72(6) no
    C01A H03A . 0.98 no
    C02A H15A . 0.98 no
    C11A H04A . 0.98 no
    C12A H05A . 0.97 no
    C12A H06A . 0.97 no
    C13A H07A . 0.97 no
    C13A H08A . 0.97 no
    C14A H09A . 0.97 no
    C14A H10A . 0.97 no
    C15A H11A . 0.97 no
    C15A H12A . 0.97 no
    C16A H13A . 0.97 no
    C16A H14A . 0.97 no
    C21A H16A . 0.98 no
    C22A H17A . 0.97 no
    C22A H18A . 0.97 no
    C23A H19A . 0.97 no
    C23A H20A . 0.97 no
    C24A H21A . 0.97 no
    C24A H22A . 0.97 no
    C25A H23A . 0.97 no
    C25A H24A . 0.97 no
    C26A H25A . 0.97 no
    C26A H26A . 0.97 no
    C01B H03B . 0.98 no
    C02B H15B . 0.98 no
    C11B H04B . 0.98 no
    C12B H05B . 0.97 no
    C12B H06B . 0.97 no
    C13B H07B . 0.97 no
    C13B H08B . 0.97 no
    C14B H09B . 0.97 no
    C14B H10B . 0.97 no
    C15B H11B . 0.97 no
    C15B H12B . 0.97 no
    C16B H13B . 0.97 no
    C16B H14B . 0.97 no
    C21B H16B . 0.98 no
    C22B H17B . 0.97 no
    C22B H18B . 0.97 no
    C23B H19B . 0.97 no
    C23B H20B . 0.97 no
    C24B H21B . 0.97 no
    C24B H22B . 0.97 no
    C25B H23B . 0.97 no
    C25B H24B . 0.97 no
    C26B H25B . 0.97 no
    C26B H26B . 0.97 no
    C01C H03C . 0.98 no
    C02C H15C . 0.98 no
    C11C H04C . 0.98 no
    C12C H05C . 0.97 no
    C12C H06C . 0.97 no
    C13C H07C . 0.97 no
    C13C H08C . 0.97 no
    C14C H09C . 0.97 no
    C14C H10C . 0.97 no
    C15C H11C . 0.97 no
    C15C H12C . 0.97 no
    C16C H13C . 0.97 no
    C16C H14C . 0.97 no
    C21C H16C . 0.98 no
    C22C H17C . 0.97 no
    C22C H18C . 0.97 no
    C23C H19C . 0.97 no
    C23C H20C . 0.97 no
    C24C H21C . 0.97 no
    C24C H22C . 0.97 no
    C25C H23C . 0.97 no
    C25C H24C . 0.97 no
    C26C H25C . 0.97 no
    C26C H26C . 0.97 no
    C01D H03D . 0.98 no
    C02D H15D . 0.98 no
    C11D H04D . 0.98 no
    C12D H05D . 0.97 no
    C12D H06D . 0.97 no
    C13D H07D . 0.97 no
    C13D H08D . 0.97 no
    C14D H09D . 0.97 no
    C14D H10D . 0.97 no
    C15D H11D . 0.97 no
    C15D H12D . 0.97 no
    C16D H13D . 0.97 no
    C16D H14D . 0.97 no
    C21D H16D . 0.98 no
    C22D H17D . 0.97 no
    C22D H18D . 0.97 no
    C23D H19D . 0.97 no
    C23D H20D . 0.97 no
    C24D H21D . 0.97 no
    C24D H22D . 0.97 no
    C25D H23D . 0.97 no
    C25D H24D . 0.97 no
    C26D H25D . 0.97 no
    C26D H26D . 0.97 no
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
    O01A C01A C02A . . 105.9(3) no
    O01A C01A C11A . . 112.4(3) no
    C02A C01A C11A . . 113.7(3) no
    O02A C02A C01A . . 108.5(3) no
    O02A C02A C21A . . 113.2(3) no
    C01A C02A C21A . . 113.8(3) no
    C01A C11A C12A . . 112.8(4) no
    C01A C11A C16A . . 112.9(4) no
    C12A C11A C16A . . 109.2(5) no
    C11A C12A C13A . . 112.2(5) no
    C12A C13A C14A . . 111.3(6) no
    C13A C14A C15A . . 112.4(6) no
    C14A C15A C16A . . 109.3(6) no
    C11A C16A C15A . . 114.0(6) no
    C02A C21A C22A . . 112.3(4) no
    C02A C21A C26A . . 111.2(3) no
    C22A C21A C26A . . 109.0(4) no
    C21A C22A C23A . . 112.0(4) no
    C22A C23A C24A . . 112.1(5) no
    C23A C24A C25A . . 110.0(5) no
    C24A C25A C26A . . 111.1(5) no
    C21A C26A C25A . . 113.3(4) no
    O01B C01B C02B . . 106.8(3) no
    O01B C01B C11B . . 110.7(3) no
    C02B C01B C11B . . 113.7(3) no
    O02B C02B C01B . . 110.9(3) no
    O02B C02B C21B . . 111.6(3) no
    C01B C02B C21B . . 115.7(3) no
    C01B C11B C12B . . 112.3(3) no
    C01B C11B C16B . . 111.8(4) no
    C12B C11B C16B . . 108.8(4) no
    C11B C12B C13B . . 112.1(4) no
    C12B C13B C14B . . 111.8(5) no
    C13B C14B C15B . . 111.3(5) no
    C14B C15B C16B . . 112.3(5) no
    C11B C16B C15B . . 113.0(5) no
    C02B C21B C22B . . 115.1(4) no
    C02B C21B C26B . . 110.3(3) no
    C22B C21B C26B . . 109.1(4) no
    C21B C22B C23B . . 112.8(5) no
    C22B C23B C24B . . 110.9(5) no
    C23B C24B C25B . . 112.8(5) no
    C24B C25B C26B . . 111.3(5) no
    C21B C26B C25B . . 113.3(4) no
    O01C C01C C02C . . 106.3(3) no
    O01C C01C C11C . . 111.8(3) no
    C02C C01C C11C . . 113.6(3) no
    O02C C02C C01C . . 109.1(3) no
    O02C C02C C21C . . 112.5(3) no
    C01C C02C C21C . . 113.9(3) no
    C01C C11C C12C . . 112.8(4) no
    C01C C11C C16C . . 112.0(4) no
    C12C C11C C16C . . 109.9(5) no
    C11C C12C C13C . . 111.3(5) no
    C12C C13C C14C . . 111.7(6) no
    C13C C14C C15C . . 111.3(6) no
    C14C C15C C16C . . 110.4(6) no
    C11C C16C C15C . . 112.4(6) no
    C02C C21C C22C . . 112.4(3) no
    C02C C21C C26C . . 110.6(3) no
    C22C C21C C26C . . 109.9(4) no
    C21C C22C C23C . . 112.5(4) no
    C22C C23C C24C . . 110.5(5) no
    C23C C24C C25C . . 110.8(5) no
    C24C C25C C26C . . 111.8(5) no
    C21C C26C C25C . . 112.4(4) no
    O01D C01D C02D . . 106.8(3) no
    O01D C01D C11D . . 110.6(3) no
    C02D C01D C11D . . 113.7(3) no
    O02D C02D C01D . . 110.6(3) no
    O02D C02D C21D . . 110.8(3) no
    C01D C02D C21D . . 116.7(3) no
    C01D C11D C12D . . 112.6(4) no
    C01D C11D C16D . . 112.4(4) no
    C12D C11D C16D . . 109.7(4) no
    C11D C12D C13D . . 111.9(4) no
    C12D C13D C14D . . 111.5(5) no
    C13D C14D C15D . . 110.4(5) no
    C14D C15D C16D . . 112.0(5) no
    C11D C16D C15D . . 112.2(5) no
    C02D C21D C22D . . 115.5(4) no
    C02D C21D C26D . . 109.8(4) no
    C22D C21D C26D . . 109.2(4) no
    C21D C22D C23D . . 112.3(5) no
    C22D C23D C24D . . 111.1(5) no
    C23D C24D C25D . . 111.2(5) no
    C24D C25D C26D . . 111.9(5) no
    C25D C26D C21D . . 112.6(4) no
    C01A O01A H01A . . 113(4) no
    C02A O02A H02A . . 108(4) no
    C01B O01B H01B . . 106(3) no
    C02B O02B H02B . . 117(3) no
    C01C O01C H01C . . 108(3) no
    C02C O02C H02C . . 107(4) no
    C01D O01D H01D . . 112(3) no
    C02D O02D H02D . . 107(5) no
    O01A C01A H03A . . 108.2 no
    C02A C01A H03A . . 108.2 no
    C11A C01A H03A . . 108.2 no
    O02A C02A H15A . . 107.0 no
    C01A C02A H15A . . 107.0 no
    C21A C02A H15A . . 107.0 no
    C01A C11A H04A . . 107.2 no
    C12A C11A H04A . . 107.2 no
    C16A C11A H04A . . 107.2 no
    C11A C12A H05A . . 109.2 no
    C11A C12A H06A . . 109.2 no
    C13A C12A H05A . . 109.2 no
    C13A C12A H06A . . 109.2 no
    C12A C13A H07A . . 109.4 no
    C12A C13A H08A . . 109.4 no
    C14A C13A H07A . . 109.4 no
    C14A C13A H08A . . 109.4 no
    C13A C14A H09A . . 109.1 no
    C13A C14A H10A . . 109.1 no
    C15A C14A H09A . . 109.1 no
    C15A C14A H10A . . 109.1 no
    C14A C15A H11A . . 109.8 no
    C14A C15A H12A . . 109.8 no
    C16A C15A H11A . . 109.8 no
    C16A C15A H12A . . 109.8 no
    C11A C16A H13A . . 108.7 no
    C11A C16A H14A . . 108.7 no
    C15A C16A H13A . . 108.7 no
    C15A C16A H14A . . 108.7 no
    C02A C21A H16A . . 108.1 no
    C22A C21A H16A . . 108.1 no
    C26A C21A H16A . . 108.1 no
    C21A C22A H17A . . 109.2 no
    C21A C22A H18A . . 109.2 no
    C23A C22A H17A . . 109.2 no
    C23A C22A H18A . . 109.2 no
    C22A C23A H19A . . 109.2 no
    C22A C23A H20A . . 109.2 no
    C24A C23A H19A . . 109.2 no
    C24A C23A H20A . . 109.2 no
    C23A C24A H21A . . 109.7 no
    C23A C24A H22A . . 109.7 no
    C25A C24A H21A . . 109.7 no
    C25A C24A H22A . . 109.7 no
    C24A C25A H23A . . 109.4 no
    C24A C25A H24A . . 109.4 no
    C26A C25A H23A . . 109.4 no
    C26A C25A H24A . . 109.4 no
    C21A C26A H25A . . 108.9 no
    C21A C26A H26A . . 108.9 no
    C25A C26A H25A . . 108.9 no
    C25A C26A H26A . . 108.9 no
    O01B C01B H03B . . 108.5 no
    C02B C01B H03B . . 108.5 no
    C11B C01B H03B . . 108.5 no
    O02B C02B H15B . . 106.0 no
    C01B C02B H15B . . 106.0 no
    C21B C02B H15B . . 106.0 no
    C01B C11B H04B . . 107.9 no
    C12B C11B H04B . . 107.9 no
    C16B C11B H04B . . 107.9 no
    C11B C12B H05B . . 109.2 no
    C11B C12B H06B . . 109.2 no
    C13B C12B H05B . . 109.2 no
    C13B C12B H06B . . 109.2 no
    C12B C13B H07B . . 109.3 no
    C12B C13B H08B . . 109.3 no
    C14B C13B H07B . . 109.3 no
    C14B C13B H08B . . 109.3 no
    C13B C14B H09B . . 109.4 no
    C13B C14B H10B . . 109.4 no
    C15B C14B H09B . . 109.4 no
    C15B C14B H10B . . 109.4 no
    C14B C15B H11B . . 109.2 no
    C14B C15B H12B . . 109.2 no
    C16B C15B H11B . . 109.2 no
    C16B C15B H12B . . 109.2 no
    C11B C16B H13B . . 109.0 no
    C11B C16B H14B . . 109.0 no
    C15B C16B H13B . . 109.0 no
    C15B C16B H14B . . 109.0 no
    C02B C21B H16B . . 107.3 no
    C22B C21B H16B . . 107.3 no
    C26B C21B H16B . . 107.3 no
    C21B C22B H17B . . 109.0 no
    C21B C22B H18B . . 109.0 no
    C23B C22B H17B . . 109.0 no
    C23B C22B H18B . . 109.0 no
    C22B C23B H19B . . 109.4 no
    C22B C23B H20B . . 109.4 no
    C24B C23B H19B . . 109.4 no
    C24B C23B H20B . . 109.4 no
    C23B C24B H21B . . 109.0 no
    C23B C24B H22B . . 109.0 no
    C25B C24B H21B . . 109.0 no
    C25B C24B H22B . . 109.0 no
    C24B C25B H23B . . 109.4 no
    C24B C25B H24B . . 109.4 no
    C26B C25B H23B . . 109.4 no
    C26B C25B H24B . . 109.4 no
    C21B C26B H25B . . 108.9 no
    C21B C26B H26B . . 108.9 no
    C25B C26B H25B . . 108.9 no
    C25B C26B H26B . . 108.9 no
    O01C C01C H03C . . 108.3 no
    C02C C01C H03C . . 108.3 no
    C11C C01C H03C . . 108.3 no
    O02C C02C H15C . . 107.0 no
    C01C C02C H15C . . 107.0 no
    C21C C02C H15C . . 107.0 no
    C01C C11C H04C . . 107.2 no
    C12C C11C H04C . . 107.2 no
    C16C C11C H04C . . 107.2 no
    C11C C12C H05C . . 109.4 no
    C11C C12C H06C . . 109.4 no
    C13C C12C H05C . . 109.4 no
    C13C C12C H06C . . 109.4 no
    C12C C13C H07C . . 109.3 no
    C12C C13C H08C . . 109.3 no
    C14C C13C H07C . . 109.3 no
    C14C C13C H08C . . 109.3 no
    C13C C14C H09C . . 109.4 no
    C13C C14C H10C . . 109.4 no
    C15C C14C H09C . . 109.4 no
    C15C C14C H10C . . 109.4 no
    C14C C15C H11C . . 109.6 no
    C14C C15C H12C . . 109.6 no
    C16C C15C H11C . . 109.6 no
    C16C C15C H12C . . 109.6 no
    C11C C16C H13C . . 109.1 no
    C11C C16C H14C . . 109.1 no
    C15C C16C H13C . . 109.1 no
    C15C C16C H14C . . 109.1 no
    C02C C21C H16C . . 107.9 no
    C22C C21C H16C . . 107.9 no
    C26C C21C H16C . . 107.9 no
    C21C C22C H17C . . 109.1 no
    C21C C22C H18C . . 109.1 no
    C23C C22C H17C . . 109.1 no
    C23C C22C H18C . . 109.1 no
    C22C C23C H19C . . 109.6 no
    C22C C23C H20C . . 109.6 no
    C24C C23C H19C . . 109.6 no
    C24C C23C H20C . . 109.6 no
    C23C C24C H21C . . 109.5 no
    C23C C24C H22C . . 109.5 no
    C25C C24C H21C . . 109.5 no
    C25C C24C H22C . . 109.5 no
    C24C C25C H23C . . 109.3 no
    C24C C25C H24C . . 109.3 no
    C26C C25C H23C . . 109.3 no
    C26C C25C H24C . . 109.3 no
    C21C C26C H25C . . 109.1 no
    C21C C26C H26C . . 109.1 no
    C25C C26C H25C . . 109.1 no
    C25C C26C H26C . . 109.1 no
    O01D C01D H03D . . 108.6 no
    C02D C01D H03D . . 108.6 no
    C11D C01D H03D . . 108.6 no
    O02D C02D H15D . . 106.0 no
    C01D C02D H15D . . 106.0 no
    C21D C02D H15D . . 106.0 no
    C01D C11D H04D . . 107.3 no
    C12D C11D H04D . . 107.3 no
    C16D C11D H04D . . 107.3 no
    C11D C12D H05D . . 109.2 no
    C11D C12D H06D . . 109.2 no
    C13D C12D H05D . . 109.2 no
    C13D C12D H06D . . 109.2 no
    C12D C13D H07D . . 109.3 no
    C12D C13D H08D . . 109.3 no
    C14D C13D H07D . . 109.3 no
    C14D C13D H08D . . 109.3 no
    C13D C14D H09D . . 109.6 no
    C13D C14D H10D . . 109.6 no
    C15D C14D H09D . . 109.6 no
    C15D C14D H10D . . 109.6 no
    C14D C15D H11D . . 109.2 no
    C14D C15D H12D . . 109.2 no
    C16D C15D H11D . . 109.2 no
    C16D C15D H12D . . 109.2 no
    C11D C16D H13D . . 109.2 no
    C11D C16D H14D . . 109.2 no
    C15D C16D H13D . . 109.2 no
    C15D C16D H14D . . 109.2 no
    C02D C21D H16D . . 107.3 no
    C22D C21D H16D . . 107.3 no
    C26D C21D H16D . . 107.3 no
    C21D C22D H17D . . 109.1 no
    C21D C22D H18D . . 109.1 no
    C23D C22D H17D . . 109.1 no
    C23D C22D H18D . . 109.1 no
    C22D C23D H19D . . 109.4 no
    C22D C23D H20D . . 109.4 no
    C24D C23D H19D . . 109.4 no
    C24D C23D H20D . . 109.4 no
    C23D C24D H21D . . 109.4 no
    C23D C24D H22D . . 109.4 no
    C25D C24D H21D . . 109.4 no
    C25D C24D H22D . . 109.4 no
    C24D C25D H23D . . 109.2 no
    C24D C25D H24D . . 109.2 no
    C26D C25D H23D . . 109.2 no
    C26D C25D H24D . . 109.2 no
    C21D C26D H25D . . 109.1 no
    C21D C26D H26D . . 109.1 no
    C25D C26D H25D . . 109.1 no
    C25D C26D H26D . . 109.1 no
    H05A C12A H06A . . 107.9 no
    H07A C13A H08A . . 108.0 no
    H09A C14A H10A . . 107.9 no
    H11A C15A H12A . . 108.3 no
    H13A C16A H14A . . 107.6 no
    H17A C22A H18A . . 107.9 no
    H19A C23A H20A . . 107.9 no
    H21A C24A H22A . . 108.2 no
    H23A C25A H24A . . 108.0 no
    H25A C26A H26A . . 107.7 no
    H05B C12B H06B . . 107.9 no
    H07B C13B H08B . . 107.9 no
    H09B C14B H10B . . 108.0 no
    H11B C15B H12B . . 107.9 no
    H13B C16B H14B . . 107.8 no
    H17B C22B H18B . . 107.8 no
    H19B C23B H20B . . 108.0 no
    H21B C24B H22B . . 107.8 no
    H23B C25B H24B . . 108.0 no
    H25B C26B H26B . . 107.7 no
    H05C C12C H06C . . 108.0 no
    H07C C13C H08C . . 107.9 no
    H09C C14C H10C . . 108.0 no
    H11C C15C H12C . . 108.1 no
    H13C C16C H14C . . 107.9 no
    H17C C22C H18C . . 107.8 no
    H19C C23C H20C . . 108.1 no
    H21C C24C H22C . . 108.1 no
    H23C C25C H24C . . 107.9 no
    H25C C26C H26C . . 107.9 no
    H05D C12D H06D . . 107.9 no
    H07D C13D H08D . . 108.0 no
    H09D C14D H10D . . 108.1 no
    H11D C15D H12D . . 107.9 no
    H13D C16D H14D . . 107.9 no
    H17D C22D H18D . . 107.9 no
    H19D C23D H20D . . 108.0 no
    H21D C24D H22D . . 108.0 no
    H23D C25D H24D . . 107.9 no
    H25D C26D H26D . . 107.8 no
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
    O01A C01A C11A C16A . . . . -165.4(4) no
    C02A C01A C11A C16A . . . . 74.3(5) no
    O01A C01A C11A C12A . . . . -41.0(6) no
    C02A C01A C11A C12A . . . . -161.3(5) no
    C16A C11A C12A C13A . . . . -53.9(8) no
    C01A C11A C12A C13A . . . . 179.7(6) no
    C11A C12A C13A C14A . . . . 55.6(9) no
    C12A C13A C14A C15A . . . . -56.0(10) no
    C13A C14A C15A C16A . . . . 54.6(10) no
    C01A C11A C16A C15A . . . . -179.1(5) no
    C12A C11A C16A C15A . . . . 54.6(8) no
    C14A C15A C16A C11A . . . . -54.9(10) no
    O01A C01A C02A O02A . . . . -65.4(4) no
    C11A C01A C02A O02A . . . . 58.5(5) no
    O01A C01A C02A C21A . . . . 61.6(4) no
    C11A C01A C02A C21A . . . . -174.5(4) no
    O02A C02A C21A C26A . . . . -161.7(4) no
    C01A C02A C21A C26A . . . . 73.8(5) no
    O02A C02A C21A C22A . . . . -39.3(5) no
    C01A C02A C21A C22A . . . . -163.8(4) no
    C02A C21A C22A C23A . . . . -177.8(4) no
    C26A C21A C22A C23A . . . . -54.1(6) no
    C21A C22A C23A C24A . . . . 58.0(6) no
    C22A C23A C24A C25A . . . . -57.0(6) no
    C23A C24A C25A C26A . . . . 54.9(7) no
    C24A C25A C26A C21A . . . . -54.6(7) no
    C02A C21A C26A C25A . . . . 177.8(4) no
    C22A C21A C26A C25A . . . . 53.4(6) no
    O01B C01B C11B C12B . . . . -47.8(5) no
    C02B C01B C11B C12B . . . . -168.0(4) no
    O01B C01B C11B C16B . . . . -170.4(4) no
    C02B C01B C11B C16B . . . . 69.3(5) no
    C16B C11B C12B C13B . . . . -56.1(6) no
    C01B C11B C12B C13B . . . . 179.6(4) no
    C11B C12B C13B C14B . . . . 57.4(7) no
    C12B C13B C14B C15B . . . . -54.2(7) no
    C13B C14B C15B C16B . . . . 52.0(8) no
    C12B C11B C16B C15B . . . . 54.0(6) no
    C01B C11B C16B C15B . . . . 178.6(4) no
    C14B C15B C16B C11B . . . . -53.2(7) no
    O01B C01B C02B O02B . . . . -67.0(4) no
    C11B C01B C02B O02B . . . . 55.4(5) no
    O01B C01B C02B C21B . . . . 61.4(5) no
    C11B C01B C02B C21B . . . . -176.1(4) no
    O02B C02B C21B C22B . . . . 48.2(5) no
    C01B C02B C21B C22B . . . . -79.8(5) no
    O02B C02B C21B C26B . . . . -75.8(5) no
    C01B C02B C21B C26B . . . . 156.2(4) no
    C02B C21B C22B C23B . . . . -178.1(4) no
    C26B C21B C22B C23B . . . . -53.5(6) no
    C21B C22B C23B C24B . . . . 55.1(8) no
    C22B C23B C24B C25B . . . . -55.1(9) no
    C23B C24B C25B C26B . . . . 54.2(8) no
    C24B C25B C26B C21B . . . . -53.9(7) no
    C02B C21B C26B C25B . . . . -179.9(5) no
    C22B C21B C26B C25B . . . . 52.7(6) no
    O01C C01C C11C C16C . . . . -166.6(4) no
    C02C C01C C11C C16C . . . . 73.1(5) no
    O01C C01C C11C C12C . . . . -41.9(5) no
    C02C C01C C11C C12C . . . . -162.2(5) no
    C16C C11C C12C C13C . . . . -54.3(7) no
    C01C C11C C12C C13C . . . . 179.9(5) no
    C11C C12C C13C C14C . . . . 56.4(8) no
    C12C C13C C14C C15C . . . . -56.9(9) no
    C13C C14C C15C C16C . . . . 56.0(10) no
    C12C C11C C16C C15C . . . . 54.7(7) no
    C01C C11C C16C C15C . . . . -179.0(5) no
    C14C C15C C16C C11C . . . . -55.5(9) no
    O01C C01C C02C O02C . . . . -64.3(4) no
    C11C C01C C02C O02C . . . . 59.0(5) no
    O01C C01C C02C C21C . . . . 62.3(4) no
    C11C C01C C02C C21C . . . . -174.4(4) no
    O02C C02C C21C C22C . . . . -39.5(5) no
    C01C C02C C21C C22C . . . . -164.2(4) no
    O02C C02C C21C C26C . . . . -162.7(3) no
    C01C C02C C21C C26C . . . . 72.5(4) no
    C26C C21C C22C C23C . . . . -54.9(6) no
    C02C C21C C22C C23C . . . . -178.5(4) no
    C21C C22C C23C C24C . . . . 57.2(6) no
    C22C C23C C24C C25C . . . . -56.2(6) no
    C23C C24C C25C C26C . . . . 55.4(7) no
    C24C C25C C26C C21C . . . . -54.2(6) no
    C22C C21C C26C C25C . . . . 53.2(5) no
    C02C C21C C26C C25C . . . . 177.9(4) no
    O01D C01D C11D C16D . . . . -172.4(4) no
    C02D C01D C11D C16D . . . . 67.5(5) no
    O01D C01D C11D C12D . . . . -48.0(5) no
    C02D C01D C11D C12D . . . . -168.1(4) no
    C16D C11D C12D C13D . . . . -55.4(6) no
    C01D C11D C12D C13D . . . . 178.7(4) no
    C11D C12D C13D C14D . . . . 56.7(6) no
    C12D C13D C14D C15D . . . . -55.3(7) no
    C13D C14D C15D C16D . . . . 54.5(7) no
    C12D C11D C16D C15D . . . . 54.4(6) no
    C01D C11D C16D C15D . . . . -179.5(4) no
    C14D C15D C16D C11D . . . . -55.1(7) no
    O01D C01D C02D O02D . . . . -67.5(4) no
    C11D C01D C02D O02D . . . . 54.7(5) no
    O01D C01D C02D C21D . . . . 60.4(5) no
    C11D C01D C02D C21D . . . . -177.4(4) no
    O02D C02D C21D C22D . . . . 50.6(5) no
    C01D C02D C21D C22D . . . . -77.2(5) no
    O02D C02D C21D C26D . . . . -73.3(5) no
    C01D C02D C21D C26D . . . . 158.9(4) no
    C02D C21D C22D C23D . . . . -178.7(4) no
    C26D C21D C22D C23D . . . . -54.4(6) no
    C21D C22D C23D C24D . . . . 56.4(7) no
    C22D C23D C24D C25D . . . . -55.6(8) no
    C23D C24D C25D C26D . . . . 55.1(7) no
    C24D C25D C26D C21D . . . . -55.0(6) no
    C22D C21D C26D C25D . . . . 53.7(6) no
    C02D C21D C26D C25D . . . . -178.8(4) no
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
    O01A H01A O02A 1_655 1.01(8) 1.76(8) 2.760(4) 174(6)
    O01B H01B O02B 1_455 0.73(4) 1.98(5) 2.704(4) 168(4)
    O01C H01C O02C 1_655 0.82(5) 1.95(5) 2.759(4) 167(4)
    O01D H01D O02D 1_455 0.83(5) 1.86(5) 2.682(4) 176(5)
    O02A H02A O01B . 0.79(6) 1.95(6) 2.717(5) 163(6)
    O02B H02B O01A . 0.81(5) 1.98(5) 2.746(5) 158(4)
    O02C H02C O01D . 0.87(6) 1.90(6) 2.725(5) 158(5)
    O02D H02D O01C . 0.72(6) 2.15(6) 2.731(5) 140(6)
data_k00009
_audit_creation_method
;
SHELXL-97, macros written locally, and C. P. Brock
;
_journal_date_recd_electronic     2005-09-29
_journal_date_accepted     2006-01-05
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2006
_journal_volume     62
_journal_issue      3
_journal_page_first     488
_journal_page_last     497
_journal_paper_category     FA
_journal_coeditor_code     DE5024
_chemical_name_systematic
;
S,S-1,2-dicyclohexylethane-1,2-diol
;
_chemical_formula_moiety     'C14 H26 O2'
_chemical_formula_sum     'C14 H26 O2'
_chemical_formula_weight     226.35
_chemical_melting_point     130-135_C
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P1 21 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     5.4816(6)
_cell_length_b     41.262(6)
_cell_length_c     11.954(2)
_cell_angle_alpha     90.
_cell_angle_beta     90.390(10)
_cell_angle_gamma     90.
_cell_volume     2703.7(7)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     39527
_cell_measurement_theta_min     1.0
_cell_measurement_theta_max     25.0
_cell_measurement_temperature     173(2)
_exptl_crystal_description
;
Needles.  Long axis is a.  Prism faces are {010} and {001}.
;
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.44
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.112
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1008
_exptl_absorpt_coefficient_mu     0.072
_exptl_absorpt_correction_type     none
_exptl_special_details
;
The crystal-to-detector distance was 50 mm.  Each frame was
measured for 36 s.  The number of scan sets measured was 4;
the total number of frames measured was 1135.
;
_diffrn_ambient_temperature     173(2)
_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     'Nonius Kappa-CCD diffractometer'
_diffrn_measurement_method     'φ and ω scans with 0.4° steps'
_diffrn_detector_area_resol_mean     18
_diffrn_reflns_number     8305
_diffrn_reflns_av_R_equivalents     0.034
_diffrn_reflns_av_sigmaI/netI     0.057
_diffrn_reflns_theta_min     1.7
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.972
_diffrn_measured_fraction_theta_full     0.972
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -48
_diffrn_reflns_limit_k_max     48
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_decay_%     <1.
_refine_special_details
;
Friedel reflections were merged during the refinement.
The hydroxyl H atoms were located in difference maps and refined
isotropically.  All other H atoms were placed in calculated
positions.
;
_reflns_number_total     4720
_reflns_number_gt     3750
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.062
_refine_ls_R_factor_gt     0.042
_refine_ls_wR_factor_gt     0.082
_refine_ls_wR_factor_ref     0.089
_refine_ls_goodness_of_fit_ref     1.03
_refine_ls_restrained_S_all     1.03
_refine_ls_number_reflns     4720
_refine_ls_number_parameters     609
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                   'calc w=1/[σ²(Fo²)+(0.042)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.12
_refine_diff_density_min     -0.15
_refine_ls_extinction_method     none
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'
_computing_data_collection     'COLLECT software (Nonius, 1998)'
_computing_cell_refinement     'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction     'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, Cascarano, Giacovazzo, Guagliardi, Burla,
Polidori & Camalli, 1994) in maXus (Mackay, Gilmore,
Edwards, Tremayne, Stewart & Shankland, 1998)
;
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL PC (Sheldrick, 1990)'
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
    O O01A 0.5367(3) 0.09732(5) 0.61880(14) 0.0290(5) Uani d . 1 . .
    H H01A 0.698(7) 0.0979(11) 0.605(3) 0.098(15) Uiso d . 1 . .
    O O02A 0.0316(3) 0.10083(5) 0.60349(14) 0.0271(5) Uani d . 1 . .
    H H02A 0.097(8) 0.0804(12) 0.647(4) 0.124(16) Uiso d . 1 . .
    C C01A 0.4222(4) 0.12622(7) 0.57755(19) 0.0240(6) Uani d . 1 . .
    H H03A 0.5231 0.1453 0.6010 0.029 Uiso calc R 1 . .
    C C11A 0.4026(5) 0.12607(7) 0.4502(2) 0.0266(7) Uani d . 1 . .
    H H04A 0.2677 0.1109 0.4290 0.032 Uiso calc R 1 . .
    C C12A 0.6336(5) 0.11418(9) 0.3936(2) 0.0395(8) Uani d . 1 . .
    H H05A 0.7720 0.1282 0.4164 0.047 Uiso calc R 1 . .
    H H06A 0.6696 0.0919 0.4190 0.047 Uiso calc R 1 . .
    C C13A 0.6114(6) 0.11443(10) 0.2668(2) 0.0565(11) Uani d . 1 . .
    H H07A 0.7687 0.1077 0.2339 0.068 Uiso calc R 1 . .
    H H08A 0.4857 0.0986 0.2433 0.068 Uiso calc R 1 . .
    C C14A 0.5435(6) 0.14741(11) 0.2226(2) 0.0575(10) Uani d . 1 . .
    H H09A 0.5179 0.1462 0.1407 0.069 Uiso calc R 1 . .
    H H10A 0.6789 0.1628 0.2373 0.069 Uiso calc R 1 . .
    C C15A 0.3133(6) 0.15978(11) 0.2776(2) 0.0633(11) Uani d . 1 . .
    H H11A 0.1736 0.1461 0.2544 0.076 Uiso calc R 1 . .
    H H12A 0.2805 0.1822 0.2521 0.076 Uiso calc R 1 . .
    C C16A 0.3369(6) 0.15934(8) 0.4052(2) 0.0430(9) Uani d . 1 . .
    H H13A 0.4640 0.1750 0.4285 0.052 Uiso calc R 1 . .
    H H14A 0.1804 0.1663 0.4383 0.052 Uiso calc R 1 . .
    C C02A 0.1735(4) 0.12828(7) 0.6364(2) 0.0241(6) Uani d . 1 . .
    H H15A 0.0884 0.1480 0.6073 0.029 Uiso calc R 1 . .
    C C21A 0.1938(5) 0.13185(7) 0.76393(19) 0.0244(6) Uani d . 1 . .
    H H16A 0.3213 0.1164 0.7915 0.029 Uiso calc R 1 . .
    C C22A -0.0466(5) 0.12368(8) 0.8221(2) 0.0329(7) Uani d . 1 . .
    H H17A -0.1776 0.1378 0.7920 0.040 Uiso calc R 1 . .
    H H18A -0.0911 0.1009 0.8056 0.040 Uiso calc R 1 . .
    C C23A -0.0283(6) 0.12826(8) 0.9487(2) 0.0422(8) Uani d . 1 . .
    H H19A -0.1882 0.1235 0.9830 0.051 Uiso calc R 1 . .
    H H20A 0.0928 0.1129 0.9799 0.051 Uiso calc R 1 . .
    C C24A 0.0474(5) 0.16270(8) 0.9774(2) 0.0395(8) Uani d . 1 . .
    H H21A 0.0653 0.1649 1.0595 0.047 Uiso calc R 1 . .
    H H22A -0.0812 0.1779 0.9522 0.047 Uiso calc R 1 . .
    C C25A 0.2877(5) 0.17135(9) 0.9214(2) 0.0451(9) Uani d . 1 . .
    H H23A 0.4199 0.1578 0.9532 0.054 Uiso calc R 1 . .
    H H24A 0.3275 0.1943 0.9371 0.054 Uiso calc R 1 . .
    C C26A 0.2734(5) 0.16611(8) 0.7950(2) 0.0353(7) Uani d . 1 . .
    H H25A 0.1565 0.1818 0.7623 0.042 Uiso calc R 1 . .
    H H26A 0.4355 0.1704 0.7622 0.042 Uiso calc R 1 . .
    O O01B 0.1087(3) 0.04393(5) 0.70628(14) 0.0295(5) Uani d . 1 . .
    H H01B -0.060(6) 0.0394(8) 0.705(2) 0.049(9) Uiso d . 1 . .
    O O02B 0.6265(3) 0.03820(5) 0.71241(15) 0.0333(5) Uani d . 1 . .
    H H02B 0.541(6) 0.0576(9) 0.694(2) 0.058(11) Uiso d . 1 . .
    C C01B 0.2296(4) 0.01427(7) 0.6770(2) 0.0257(6) Uani d . 1 . .
    H H03B 0.1234 -0.0043 0.6999 0.031 Uiso calc R 1 . .
    C C11B 0.2677(5) 0.01235(7) 0.5494(2) 0.0271(7) Uani d . 1 . .
    H H04B 0.3944 0.0287 0.5293 0.033 Uiso calc R 1 . .
    C C12B 0.0359(5) 0.02062(8) 0.4839(2) 0.0379(8) Uani d . 1 . .
    H H05B -0.0944 0.0051 0.5042 0.046 Uiso calc R 1 . .
    H H06B -0.0193 0.0426 0.5049 0.046 Uiso calc R 1 . .
    C C13B 0.0765(6) 0.01932(9) 0.3586(2) 0.0439(9) Uani d . 1 . .
    H H07B -0.0786 0.0242 0.3192 0.053 Uiso calc R 1 . .
    H H08B 0.1972 0.0360 0.3374 0.053 Uiso calc R 1 . .
    C C14B 0.1672(5) -0.01355(8) 0.3226(2) 0.0432(8) Uani d . 1 . .
    H H09B 0.2019 -0.0132 0.2414 0.052 Uiso calc R 1 . .
    H H10B 0.0390 -0.0300 0.3360 0.052 Uiso calc R 1 . .
    C C15B 0.3966(6) -0.02279(9) 0.3865(2) 0.0450(9) Uani d . 1 . .
    H H11B 0.5313 -0.0082 0.3643 0.054 Uiso calc R 1 . .
    H H12B 0.4436 -0.0452 0.3665 0.054 Uiso calc R 1 . .
    C C16B 0.3605(5) -0.02058(8) 0.5132(2) 0.0378(8) Uani d . 1 . .
    H H13B 0.2428 -0.0374 0.5367 0.045 Uiso calc R 1 . .
    H H14B 0.5178 -0.0250 0.5514 0.045 Uiso calc R 1 . .
    C C02B 0.4650(4) 0.01269(7) 0.7451(2) 0.0270(6) Uani d . 1 . .
    H H15B 0.5468 -0.0081 0.7241 0.032 Uiso calc R 1 . .
    C C21B 0.4359(5) 0.01198(7) 0.8730(2) 0.0290(7) Uani d . 1 . .
    H H16B 0.2976 -0.0030 0.8901 0.035 Uiso calc R 1 . .
    C C22B 0.3780(6) 0.04459(8) 0.9265(2) 0.0404(8) Uani d . 1 . .
    H H17B 0.5072 0.0603 0.9068 0.048 Uiso calc R 1 . .
    H H18B 0.2217 0.0528 0.8956 0.048 Uiso calc R 1 . .
    C C23B 0.3594(6) 0.04245(9) 1.0530(2) 0.0501(9) Uani d . 1 . .
    H H19B 0.3289 0.0643 1.0839 0.060 Uiso calc R 1 . .
    H H20B 0.2195 0.0285 1.0729 0.060 Uiso calc R 1 . .
    C C24B 0.5908(6) 0.02871(9) 1.1051(2) 0.0480(9) Uani d . 1 . .
    H H21B 0.7282 0.0438 1.0919 0.058 Uiso calc R 1 . .
    H H22B 0.5694 0.0265 1.1869 0.058 Uiso calc R 1 . .
    C C25B 0.6498(6) -0.00405(9) 1.0553(2) 0.0445(8) Uani d . 1 . .
    H H23B 0.5219 -0.0198 1.0765 0.053 Uiso calc R 1 . .
    H H24B 0.8073 -0.0118 1.0861 0.053 Uiso calc R 1 . .
    C C26B 0.6656(5) -0.00222(8) 0.9277(2) 0.0374(8) Uani d . 1 . .
    H H25B 0.6932 -0.0243 0.8978 0.045 Uiso calc R 1 . .
    H H26B 0.8077 0.0113 0.9072 0.045 Uiso calc R 1 . .
    O O01C 1.0372(3) 0.30285(5) 0.95418(14) 0.0297(5) Uani d . 1 . .
    H H01C 1.205(7) 0.3004(9) 0.964(3) 0.076(12) Uiso d . 1 . .
    O O02C 0.5340(3) 0.29977(5) 0.96792(14) 0.0277(5) Uani d . 1 . .
    H H02C 0.605(6) 0.3190(10) 0.936(3) 0.075(12) Uiso d . 1 . .
    C C01C 0.9234(4) 0.27381(7) 0.9935(2) 0.0233(6) Uani d . 1 . .
    H H03C 1.0235 0.2548 0.9695 0.028 Uiso calc R 1 . .
    C C11C 0.9055(5) 0.27356(7) 1.1210(2) 0.0278(7) Uani d . 1 . .
    H H04C 0.7724 0.2889 1.1426 0.033 Uiso calc R 1 . .
    C C12C 1.1399(5) 0.28485(9) 1.1785(2) 0.0423(9) Uani d . 1 . .
    H H05C 1.2763 0.2707 1.1554 0.051 Uiso calc R 1 . .
    H H06C 1.1779 0.3072 1.1540 0.051 Uiso calc R 1 . .
    C C13C 1.1187(6) 0.28416(10) 1.3054(2) 0.0548(10) Uani d . 1 . .
    H H07C 1.2770 0.2906 1.3391 0.066 Uiso calc R 1 . .
    H H08C 0.9949 0.3002 1.3290 0.066 Uiso calc R 1 . .
    C C14C 1.0484(6) 0.25133(11) 1.3483(2) 0.0582(11) Uani d . 1 . .
    H H09C 1.0243 0.2524 1.4303 0.070 Uiso calc R 1 . .
    H H10C 1.1817 0.2358 1.3335 0.070 Uiso calc R 1 . .
    C C15C 0.8160(6) 0.23957(10) 1.2925(2) 0.0560(10) Uani d . 1 . .
    H H11C 0.6782 0.2535 1.3156 0.067 Uiso calc R 1 . .
    H H12C 0.7809 0.2172 1.3173 0.067 Uiso calc R 1 . .
    C C16C 0.8379(6) 0.24026(8) 1.1643(2) 0.0434(8) Uani d . 1 . .
    H H13C 0.9637 0.2245 1.1409 0.052 Uiso calc R 1 . .
    H H14C 0.6806 0.2336 1.1304 0.052 Uiso calc R 1 . .
    C C02C 0.6746(4) 0.27211(7) 0.9345(2) 0.0254(7) Uani d . 1 . .
    H H15C 0.5891 0.2524 0.9630 0.031 Uiso calc R 1 . .
    C C21C 0.6907(4) 0.26888(7) 0.8071(2) 0.0251(7) Uani d . 1 . .
    H H16C 0.8170 0.2845 0.7802 0.030 Uiso calc R 1 . .
    C C22C 0.4498(5) 0.27702(8) 0.7482(2) 0.0336(7) Uani d . 1 . .
    H H17C 0.3192 0.2630 0.7781 0.040 Uiso calc R 1 . .
    H H18C 0.4057 0.2998 0.7645 0.040 Uiso calc R 1 . .
    C C23C 0.4657(6) 0.27238(8) 0.6221(2) 0.0409(8) Uani d . 1 . .
    H H19C 0.3046 0.2770 0.5877 0.049 Uiso calc R 1 . .
    H H20C 0.5847 0.2880 0.5912 0.049 Uiso calc R 1 . .
    C C24C 0.5427(5) 0.23845(8) 0.5919(2) 0.0421(8) Uani d . 1 . .
    H H21C 0.5601 0.2367 0.5098 0.051 Uiso calc R 1 . .
    H H22C 0.4157 0.2229 0.6158 0.051 Uiso calc R 1 . .
    C C25C 0.7833(5) 0.23002(9) 0.6483(2) 0.0437(9) Uani d . 1 . .
    H H23C 0.9138 0.2439 0.6174 0.052 Uiso calc R 1 . .
    H H24C 0.8248 0.2072 0.6317 0.052 Uiso calc R 1 . .
    C C26C 0.7724(5) 0.23472(8) 0.7748(2) 0.0345(7) Uani d . 1 . .
    H H25C 0.9357 0.2305 0.8075 0.041 Uiso calc R 1 . .
    H H26C 0.6575 0.2188 0.8068 0.041 Uiso calc R 1 . .
    O O01D 0.6123(4) 0.35660(5) 0.86249(14) 0.0284(5) Uani d . 1 . .
    H H01D 0.459(5) 0.3591(8) 0.858(2) 0.041(9) Uiso d . 1 . .
    O O02D 1.1288(3) 0.36160(5) 0.86081(15) 0.0321(5) Uani d . 1 . .
    H H02D 1.048(8) 0.3438(12) 0.885(3) 0.104(16) Uiso d . 1 . .
    C C01D 0.7342(4) 0.38636(7) 0.8911(2) 0.0254(7) Uani d . 1 . .
    H H03D 0.6291 0.4049 0.8668 0.030 Uiso calc R 1 . .
    C C11D 0.7732(5) 0.38854(7) 1.0183(2) 0.0295(7) Uani d . 1 . .
    H H04D 0.8981 0.3720 1.0396 0.035 Uiso calc R 1 . .
    C C12D 0.5396(5) 0.38080(8) 1.0827(2) 0.0389(8) Uani d . 1 . .
    H H05D 0.4800 0.3590 1.0610 0.047 Uiso calc R 1 . .
    H H06D 0.4118 0.3968 1.0628 0.047 Uiso calc R 1 . .
    C C13D 0.5856(5) 0.38170(8) 1.2097(2) 0.0422(8) Uani d . 1 . .
    H H07D 0.4313 0.3772 1.2494 0.051 Uiso calc R 1 . .
    H H08D 0.7044 0.3646 1.2305 0.051 Uiso calc R 1 . .
    C C14D 0.6836(5) 0.41449(9) 1.2459(2) 0.0443(8) Uani d . 1 . .
    H H09D 0.7208 0.4141 1.3270 0.053 Uiso calc R 1 . .
    H H10D 0.5582 0.4313 1.2322 0.053 Uiso calc R 1 . .
    C C15D 0.9133(6) 0.42280(9) 1.1814(2) 0.0447(9) Uani d . 1 . .
    H H11D 1.0443 0.4073 1.2019 0.054 Uiso calc R 1 . .
    H H12D 0.9685 0.4448 1.2025 0.054 Uiso calc R 1 . .
    C C16D 0.8696(5) 0.42148(8) 1.0547(2) 0.0372(8) Uani d . 1 . .
    H H13D 0.7507 0.4385 1.0331 0.045 Uiso calc R 1 . .
    H H14D 1.0245 0.4260 1.0156 0.045 Uiso calc R 1 . .
    C C02D 0.9699(4) 0.38720(7) 0.8242(2) 0.0266(7) Uani d . 1 . .
    H H15D 1.0534 0.4080 0.8443 0.032 Uiso calc R 1 . .
    C C21D 0.9452(5) 0.38698(7) 0.6965(2) 0.0292(7) Uani d . 1 . .
    H H16D 0.8147 0.4029 0.6760 0.035 Uiso calc R 1 . .
    C C22D 0.8760(5) 0.35457(8) 0.6436(2) 0.0383(8) Uani d . 1 . .
    H H17D 0.7153 0.3476 0.6725 0.046 Uiso calc R 1 . .
    H H18D 0.9977 0.3380 0.6660 0.046 Uiso calc R 1 . .
    C C23D 0.8637(5) 0.35637(9) 0.5160(2) 0.0464(9) Uani d . 1 . .
    H H19D 0.8258 0.3346 0.4855 0.056 Uiso calc R 1 . .
    H H20D 0.7306 0.3712 0.4933 0.056 Uiso calc R 1 . .
    C C24D 1.1040(5) 0.36833(9) 0.4673(2) 0.0460(9) Uani d . 1 . .
    H H21D 1.2345 0.3524 0.4833 0.055 Uiso calc R 1 . .
    H H22D 1.0878 0.3705 0.3851 0.055 Uiso calc R 1 . .
    C C25D 1.1722(5) 0.40077(8) 0.5176(2) 0.0430(8) Uani d . 1 . .
    H H23D 1.0500 0.4172 0.4948 0.052 Uiso calc R 1 . .
    H H24D 1.3328 0.4076 0.4885 0.052 Uiso calc R 1 . .
    C C26D 1.1841(5) 0.39901(8) 0.6444(2) 0.0336(7) Uani d . 1 . .
    H H25D 1.2224 0.4208 0.6743 0.040 Uiso calc R 1 . .
    H H26D 1.3183 0.3843 0.6667 0.040 Uiso calc R 1 . .
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
    O01A C01A . 1.433(3) no
    O02A C02A . 1.428(3) no
    C01A C02A . 1.541(3) no
    C01A C11A . 1.525(3) no
    C02A C21A . 1.534(3) no
    C11A C12A . 1.521(3) no
    C11A C16A . 1.517(4) no
    C12A C13A . 1.520(4) no
    C13A C14A . 1.505(5) no
    C14A C15A . 1.515(4) no
    C15A C16A . 1.530(4) no
    C21A C22A . 1.532(3) no
    C21A C26A . 1.525(4) no
    C22A C23A . 1.527(3) no
    C23A C24A . 1.519(5) no
    C24A C25A . 1.524(4) no
    C25A C26A . 1.528(3) no
    O01B C01B . 1.436(3) no
    O02B C02B . 1.431(3) no
    C01B C02B . 1.522(3) no
    C01B C11B . 1.543(3) no
    C02B C21B . 1.539(3) no
    C11B C12B . 1.526(4) no
    C11B C16B . 1.515(4) no
    C12B C13B . 1.516(4) no
    C13B C14B . 1.508(5) no
    C14B C15B . 1.516(4) no
    C15B C16B . 1.532(4) no
    C21B C22B . 1.524(4) no
    C21B C26B . 1.531(4) no
    C22B C23B . 1.519(4) no
    C23B C24B . 1.519(4) no
    C24B C25B . 1.513(5) no
    C25B C26B . 1.530(4) no
    O01C C01C . 1.432(3) no
    O02C C02C . 1.435(3) no
    C01C C02C . 1.532(3) no
    C01C C11C . 1.529(3) no
    C02C C21C . 1.532(3) no
    C11C C12C . 1.526(4) no
    C11C C16C . 1.515(4) no
    C12C C13C . 1.523(4) no
    C13C C14C . 1.500(5) no
    C14C C15C . 1.514(4) no
    C15C C16C . 1.539(4) no
    C21C C22C . 1.530(4) no
    C21C C26C . 1.530(4) no
    C22C C23C . 1.523(3) no
    C23C C24C . 1.507(5) no
    C24C C25C . 1.517(4) no
    C25C C26C . 1.526(4) no
    O01D C01D . 1.438(3) no
    O02D C02D . 1.436(3) no
    C01D C02D . 1.524(3) no
    C01D C11D . 1.536(3) no
    C02D C21D . 1.531(3) no
    C11D C12D . 1.532(4) no
    C11D C16D . 1.521(4) no
    C12D C13D . 1.538(4) no
    C13D C14D . 1.517(5) no
    C14D C15D . 1.520(4) no
    C15D C16D . 1.532(4) no
    C21D C22D . 1.526(4) no
    C21D C26D . 1.537(4) no
    C22D C23D . 1.529(4) no
    C23D C24D . 1.526(4) no
    C24D C25D . 1.513(4) no
    C25D C26D . 1.518(4) no
    O01A H01A . 0.90(4) no
    O02A H02A . 1.05(5) no
    O01B H01B . 0.95(3) no
    O02B H02B . 0.95(4) no
    O01C H01C . 0.93(4) no
    O02C H02C . 0.97(4) no
    O01D H01D . 0.85(3) no
    O02D H02D . 0.91(5) no
    C01A H03A . 1.00 no
    C02A H15A . 1.00 no
    C11A H04A . 1.00 no
    C12A H05A . 0.99 no
    C12A H06A . 0.99 no
    C13A H07A . 0.99 no
    C13A H08A . 0.99 no
    C14A H09A . 0.99 no
    C14A H10A . 0.99 no
    C15A H11A . 0.99 no
    C15A H12A . 0.99 no
    C16A H13A . 0.99 no
    C16A H14A . 0.99 no
    C21A H16A . 1.00 no
    C22A H17A . 0.99 no
    C22A H18A . 0.99 no
    C23A H19A . 0.99 no
    C23A H20A . 0.99 no
    C24A H21A . 0.99 no
    C24A H22A . 0.99 no
    C25A H23A . 0.99 no
    C25A H24A . 0.99 no
    C26A H25A . 0.99 no
    C26A H26A . 0.99 no
    C01B H03B . 1.00 no
    C02B H15B . 1.00 no
    C11B H04B . 1.00 no
    C12B H05B . 0.99 no
    C12B H06B . 0.99 no
    C13B H07B . 0.99 no
    C13B H08B . 0.99 no
    C14B H09B . 0.99 no
    C14B H10B . 0.99 no
    C15B H11B . 0.99 no
    C15B H12B . 0.99 no
    C16B H13B . 0.99 no
    C16B H14B . 0.99 no
    C21B H16B . 1.00 no
    C22B H17B . 0.99 no
    C22B H18B . 0.99 no
    C23B H19B . 0.99 no
    C23B H20B . 0.99 no
    C24B H21B . 0.99 no
    C24B H22B . 0.99 no
    C25B H23B . 0.99 no
    C25B H24B . 0.99 no
    C26B H25B . 0.99 no
    C26B H26B . 0.99 no
    C01C H03C . 1.00 no
    C02C H15C . 1.00 no
    C11C H04C . 1.00 no
    C12C H05C . 0.99 no
    C12C H06C . 0.99 no
    C13C H07C . 0.99 no
    C13C H08C . 0.99 no
    C14C H09C . 0.99 no
    C14C H10C . 0.99 no
    C15C H11C . 0.99 no
    C15C H12C . 0.99 no
    C16C H13C . 0.99 no
    C16C H14C . 0.99 no
    C21C H16C . 1.00 no
    C22C H17C . 0.99 no
    C22C H18C . 0.99 no
    C23C H19C . 0.99 no
    C23C H20C . 0.99 no
    C24C H21C . 0.99 no
    C24C H22C . 0.99 no
    C25C H23C . 0.99 no
    C25C H24C . 0.99 no
    C26C H25C . 0.99 no
    C26C H26C . 0.99 no
    C01D H03D . 1.00 no
    C02D H15D . 1.00 no
    C11D H04D . 1.00 no
    C12D H05D . 0.99 no
    C12D H06D . 0.99 no
    C13D H07D . 0.99 no
    C13D H08D . 0.99 no
    C14D H09D . 0.99 no
    C14D H10D . 0.99 no
    C15D H11D . 0.99 no
    C15D H12D . 0.99 no
    C16D H13D . 0.99 no
    C16D H14D . 0.99 no
    C21D H16D . 1.00 no
    C22D H17D . 0.99 no
    C22D H18D . 0.99 no
    C23D H19D . 0.99 no
    C23D H20D . 0.99 no
    C24D H21D . 0.99 no
    C24D H22D . 0.99 no
    C25D H23D . 0.99 no
    C25D H24D . 0.99 no
    C26D H25D . 0.99 no
    C26D H26D . 0.99 no
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
    O01A C01A C02A . . 106.0(2) no
    O01A C01A C11A . . 111.6(2) no
    C02A C01A C11A . . 113.6(2) no
    O02A C02A C01A . . 108.2(2) no
    O02A C02A C21A . . 112.7(2) no
    C01A C02A C21A . . 113.6(2) no
    C01A C11A C12A . . 113.1(2) no
    C01A C11A C16A . . 111.4(2) no
    C12A C11A C16A . . 109.3(2) no
    C11A C12A C13A . . 112.4(2) no
    C12A C13A C14A . . 111.9(3) no
    C13A C14A C15A . . 110.9(3) no
    C14A C15A C16A . . 111.3(3) no
    C11A C16A C15A . . 112.5(3) no
    C02A C21A C22A . . 111.9(2) no
    C02A C21A C26A . . 110.5(2) no
    C22A C21A C26A . . 109.8(2) no
    C21A C22A C23A . . 111.8(2) no
    C22A C23A C24A . . 110.8(2) no
    C23A C24A C25A . . 110.8(3) no
    C24A C25A C26A . . 111.2(2) no
    C21A C26A C25A . . 112.6(2) no
    O01B C01B C02B . . 107.3(2) no
    O01B C01B C11B . . 110.5(2) no
    C02B C01B C11B . . 114.0(2) no
    O02B C02B C01B . . 110.3(2) no
    O02B C02B C21B . . 110.7(2) no
    C01B C02B C21B . . 116.0(2) no
    C01B C11B C12B . . 112.2(2) no
    C01B C11B C16B . . 112.1(2) no
    C12B C11B C16B . . 109.5(2) no
    C11B C12B C13B . . 111.8(2) no
    C12B C13B C14B . . 111.4(3) no
    C13B C14B C15B . . 110.9(3) no
    C14B C15B C16B . . 111.8(2) no
    C11B C16B C15B . . 112.4(2) no
    C02B C21B C22B . . 115.0(2) no
    C02B C21B C26B . . 110.0(2) no
    C22B C21B C26B . . 109.4(2) no
    C21B C22B C23B . . 112.4(3) no
    C22B C23B C24B . . 111.6(3) no
    C23B C24B C25B . . 110.7(3) no
    C24B C25B C26B . . 111.2(3) no
    C21B C26B C25B . . 113.1(2) no
    O01C C01C C02C . . 106.0(2) no
    O01C C01C C11C . . 111.4(2) no
    C02C C01C C11C . . 113.3(2) no
    O02C C02C C01C . . 108.3(2) no
    O02C C02C C21C . . 112.3(2) no
    C01C C02C C21C . . 113.8(2) no
    C01C C11C C12C . . 112.8(2) no
    C01C C11C C16C . . 111.3(2) no
    C12C C11C C16C . . 109.3(2) no
    C11C C12C C13C . . 111.9(2) no
    C12C C13C C14C . . 112.3(3) no
    C13C C14C C15C . . 110.9(3) no
    C14C C15C C16C . . 111.2(3) no
    C11C C16C C15C . . 112.2(3) no
    C02C C21C C22C . . 112.5(2) no
    C02C C21C C26C . . 110.5(2) no
    C22C C21C C26C . . 109.8(2) no
    C21C C22C C23C . . 111.9(2) no
    C22C C23C C24C . . 111.8(3) no
    C23C C24C C25C . . 110.5(3) no
    C24C C25C C26C . . 111.8(2) no
    C21C C26C C25C . . 112.4(2) no
    O01D C01D C02D . . 106.8(2) no
    O01D C01D C11D . . 110.3(2) no
    C02D C01D C11D . . 113.9(2) no
    O02D C02D C01D . . 109.8(2) no
    O02D C02D C21D . . 110.4(2) no
    C01D C02D C21D . . 117.0(2) no
    C01D C11D C12D . . 112.0(2) no
    C01D C11D C16D . . 112.4(2) no
    C12D C11D C16D . . 109.4(2) no
    C11D C12D C13D . . 111.1(2) no
    C12D C13D C14D . . 111.0(2) no
    C13D C14D C15D . . 110.5(2) no
    C14D C15D C16D . . 111.6(2) no
    C11D C16D C15D . . 111.5(2) no
    C02D C21D C22D . . 116.0(2) no
    C02D C21D C26D . . 109.4(2) no
    C22D C21D C26D . . 109.0(2) no
    C21D C22D C23D . . 112.3(2) no
    C22D C23D C24D . . 111.4(2) no
    C23D C24D C25D . . 110.2(3) no
    C24D C25D C26D . . 111.3(2) no
    C21D C26D C25D . . 112.9(2) no
    C01A O01A H01A . . 110(3) no
    C02A O02A H02A . . 109(3) no
    C01B O01B H01B . . 106(2) no
    C02B O02B H02B . . 112(2) no
    C01C O01C H01C . . 108(2) no
    C02C O02C H02C . . 109(2) no
    C01D O01D H01D . . 112(2) no
    C02D O02D H02D . . 113(3) no
    O01A C01A H03A . . 108.5 no
    C02A C01A H03A . . 108.5 no
    C11A C01A H03A . . 108.5 no
    O02A C02A H15A . . 107.3 no
    C01A C02A H15A . . 107.3 no
    C21A C02A H15A . . 107.3 no
    C01A C11A H04A . . 107.6 no
    C12A C11A H04A . . 107.6 no
    C16A C11A H04A . . 107.6 no
    C11A C12A H05A . . 109.1 no
    C11A C12A H06A . . 109.1 no
    C13A C12A H05A . . 109.1 no
    C13A C12A H06A . . 109.1 no
    C12A C13A H07A . . 109.2 no
    C12A C13A H08A . . 109.2 no
    C14A C13A H07A . . 109.2 no
    C14A C13A H08A . . 109.2 no
    C13A C14A H09A . . 109.5 no
    C13A C14A H10A . . 109.5 no
    C15A C14A H09A . . 109.5 no
    C15A C14A H10A . . 109.5 no
    C14A C15A H11A . . 109.4 no
    C14A C15A H12A . . 109.4 no
    C16A C15A H11A . . 109.4 no
    C16A C15A H12A . . 109.4 no
    C11A C16A H13A . . 109.1 no
    C11A C16A H14A . . 109.1 no
    C15A C16A H13A . . 109.1 no
    C15A C16A H14A . . 109.1 no
    C02A C21A H16A . . 108.2 no
    C22A C21A H16A . . 108.2 no
    C26A C21A H16A . . 108.2 no
    C21A C22A H17A . . 109.3 no
    C21A C22A H18A . . 109.3 no
    C23A C22A H17A . . 109.3 no
    C23A C22A H18A . . 109.3 no
    C22A C23A H19A . . 109.5 no
    C22A C23A H20A . . 109.5 no
    C24A C23A H19A . . 109.5 no
    C24A C23A H20A . . 109.5 no
    C23A C24A H21A . . 109.5 no
    C23A C24A H22A . . 109.5 no
    C25A C24A H21A . . 109.5 no
    C25A C24A H22A . . 109.5 no
    C24A C25A H23A . . 109.4 no
    C24A C25A H24A . . 109.4 no
    C26A C25A H23A . . 109.4 no
    C26A C25A H24A . . 109.4 no
    C21A C26A H25A . . 109.1 no
    C21A C26A H26A . . 109.1 no
    C25A C26A H25A . . 109.1 no
    C25A C26A H26A . . 109.1 no
    O01B C01B H03B . . 108.3 no
    C02B C01B H03B . . 108.3 no
    C11B C01B H03B . . 108.3 no
    O02B C02B H15B . . 106.4 no
    C01B C02B H15B . . 106.4 no
    C21B C02B H15B . . 106.4 no
    C01B C11B H04B . . 107.6 no
    C12B C11B H04B . . 107.6 no
    C16B C11B H04B . . 107.6 no
    C11B C12B H05B . . 109.3 no
    C11B C12B H06B . . 109.3 no
    C13B C12B H05B . . 109.3 no
    C13B C12B H06B . . 109.3 no
    C12B C13B H07B . . 109.3 no
    C12B C13B H08B . . 109.3 no
    C14B C13B H07B . . 109.3 no
    C14B C13B H08B . . 109.3 no
    C13B C14B H09B . . 109.5 no
    C13B C14B H10B . . 109.5 no
    C15B C14B H09B . . 109.5 no
    C15B C14B H10B . . 109.5 no
    C14B C15B H11B . . 109.3 no
    C14B C15B H12B . . 109.3 no
    C16B C15B H11B . . 109.3 no
    C16B C15B H12B . . 109.3 no
    C11B C16B H13B . . 109.1 no
    C11B C16B H14B . . 109.1 no
    C15B C16B H13B . . 109.1 no
    C15B C16B H14B . . 109.1 no
    C02B C21B H16B . . 107.4 no
    C22B C21B H16B . . 107.4 no
    C26B C21B H16B . . 107.4 no
    C21B C22B H17B . . 109.1 no
    C21B C22B H18B . . 109.1 no
    C23B C22B H17B . . 109.1 no
    C23B C22B H18B . . 109.1 no
    C22B C23B H19B . . 109.3 no
    C22B C23B H20B . . 109.3 no
    C24B C23B H19B . . 109.3 no
    C24B C23B H20B . . 109.3 no
    C23B C24B H21B . . 109.5 no
    C23B C24B H22B . . 109.5 no
    C25B C24B H21B . . 109.5 no
    C25B C24B H22B . . 109.5 no
    C24B C25B H23B . . 109.4 no
    C24B C25B H24B . . 109.4 no
    C26B C25B H23B . . 109.4 no
    C26B C25B H24B . . 109.4 no
    C21B C26B H25B . . 109.0 no
    C21B C26B H26B . . 109.0 no
    C25B C26B H25B . . 109.0 no
    C25B C26B H26B . . 109.0 no
    O01C C01C H03C . . 108.7 no
    C02C C01C H03C . . 108.7 no
    C11C C01C H03C . . 108.7 no
    O02C C02C H15C . . 107.4 no
    C01C C02C H15C . . 107.4 no
    C21C C02C H15C . . 107.4 no
    C01C C11C H04C . . 107.7 no
    C12C C11C H04C . . 107.7 no
    C16C C11C H04C . . 107.7 no
    C11C C12C H05C . . 109.2 no
    C11C C12C H06C . . 109.2 no
    C13C C12C H05C . . 109.2 no
    C13C C12C H06C . . 109.2 no
    C12C C13C H07C . . 109.2 no
    C12C C13C H08C . . 109.2 no
    C14C C13C H07C . . 109.2 no
    C14C C13C H08C . . 109.2 no
    C13C C14C H09C . . 109.5 no
    C13C C14C H10C . . 109.5 no
    C15C C14C H09C . . 109.5 no
    C15C C14C H10C . . 109.5 no
    C14C C15C H11C . . 109.4 no
    C14C C15C H12C . . 109.4 no
    C16C C15C H11C . . 109.4 no
    C16C C15C H12C . . 109.4 no
    C11C C16C H13C . . 109.2 no
    C11C C16C H14C . . 109.2 no
    C15C C16C H13C . . 109.2 no
    C15C C16C H14C . . 109.2 no
    C02C C21C H16C . . 107.9 no
    C22C C21C H16C . . 107.9 no
    C26C C21C H16C . . 107.9 no
    C21C C22C H17C . . 109.2 no
    C21C C22C H18C . . 109.2 no
    C23C C22C H17C . . 109.2 no
    C23C C22C H18C . . 109.2 no
    C22C C23C H19C . . 109.2 no
    C22C C23C H20C . . 109.2 no
    C24C C23C H19C . . 109.2 no
    C24C C23C H20C . . 109.2 no
    C23C C24C H21C . . 109.5 no
    C23C C24C H22C . . 109.5 no
    C25C C24C H21C . . 109.5 no
    C25C C24C H22C . . 109.5 no
    C24C C25C H23C . . 109.3 no
    C24C C25C H24C . . 109.3 no
    C26C C25C H23C . . 109.3 no
    C26C C25C H24C . . 109.3 no
    C21C C26C H25C . . 109.1 no
    C21C C26C H26C . . 109.1 no
    C25C C26C H25C . . 109.1 no
    C25C C26C H26C . . 109.1 no
    O01D C01D H03D . . 108.6 no
    C02D C01D H03D . . 108.6 no
    C11D C01D H03D . . 108.6 no
    O02D C02D H15D . . 106.4 no
    C01D C02D H15D . . 106.4 no
    C21D C02D H15D . . 106.4 no
    C01D C11D H04D . . 107.6 no
    C12D C11D H04D . . 107.6 no
    C16D C11D H04D . . 107.6 no
    C11D C12D H05D . . 109.4 no
    C11D C12D H06D . . 109.4 no
    C13D C12D H05D . . 109.4 no
    C13D C12D H06D . . 109.4 no
    C12D C13D H07D . . 109.4 no
    C12D C13D H08D . . 109.4 no
    C14D C13D H07D . . 109.4 no
    C14D C13D H08D . . 109.4 no
    C13D C14D H09D . . 109.6 no
    C13D C14D H10D . . 109.6 no
    C15D C14D H09D . . 109.6 no
    C15D C14D H10D . . 109.6 no
    C14D C15D H11D . . 109.3 no
    C14D C15D H12D . . 109.3 no
    C16D C15D H11D . . 109.3 no
    C16D C15D H12D . . 109.3 no
    C11D C16D H13D . . 109.3 no
    C11D C16D H14D . . 109.3 no
    C15D C16D H13D . . 109.3 no
    C15D C16D H14D . . 109.3 no
    C02D C21D H16D . . 107.4 no
    C22D C21D H16D . . 107.4 no
    C26D C21D H16D . . 107.4 no
    C21D C22D H17D . . 109.1 no
    C21D C22D H18D . . 109.1 no
    C23D C22D H17D . . 109.1 no
    C23D C22D H18D . . 109.1 no
    C22D C23D H19D . . 109.4 no
    C22D C23D H20D . . 109.4 no
    C24D C23D H19D . . 109.4 no
    C24D C23D H20D . . 109.4 no
    C23D C24D H21D . . 109.6 no
    C23D C24D H22D . . 109.6 no
    C25D C24D H21D . . 109.6 no
    C25D C24D H22D . . 109.6 no
    C24D C25D H23D . . 109.4 no
    C24D C25D H24D . . 109.4 no
    C26D C25D H23D . . 109.4 no
    C26D C25D H24D . . 109.4 no
    C21D C26D H25D . . 109.0 no
    C21D C26D H26D . . 109.0 no
    C25D C26D H25D . . 109.0 no
    C25D C26D H26D . . 109.0 no
    H05A C12A H06A . . 107.9 no
    H07A C13A H08A . . 107.9 no
    H09A C14A H10A . . 108.0 no
    H11A C15A H12A . . 108.0 no
    H13A C16A H14A . . 107.8 no
    H17A C22A H18A . . 107.9 no
    H19A C23A H20A . . 108.1 no
    H21A C24A H22A . . 108.1 no
    H23A C25A H24A . . 108.0 no
    H25A C26A H26A . . 107.8 no
    H05B C12B H06B . . 107.9 no
    H07B C13B H08B . . 108.0 no
    H09B C14B H10B . . 108.1 no
    H11B C15B H12B . . 107.9 no
    H13B C16B H14B . . 107.8 no
    H17B C22B H18B . . 107.8 no
    H19B C23B H20B . . 108.0 no
    H21B C24B H22B . . 108.1 no
    H23B C25B H24B . . 108.0 no
    H25B C26B H26B . . 107.8 no
    H05C C12C H06C . . 107.9 no
    H07C C13C H08C . . 107.9 no
    H09C C14C H10C . . 108.1 no
    H11C C15C H12C . . 108.0 no
    H13C C16C H14C . . 107.9 no
    H17C C22C H18C . . 107.9 no
    H19C C23C H20C . . 107.9 no
    H21C C24C H22C . . 108.1 no
    H23C C25C H24C . . 107.9 no
    H25C C26C H26C . . 107.9 no
    H05D C12D H06D . . 108.0 no
    H07D C13D H08D . . 108.0 no
    H09D C14D H10D . . 108.1 no
    H11D C15D H12D . . 108.0 no
    H13D C16D H14D . . 108.0 no
    H17D C22D H18D . . 107.9 no
    H19D C23D H20D . . 108.0 no
    H21D C24D H22D . . 108.1 no
    H23D C25D H24D . . 108.0 no
    H25D C26D H26D . . 107.8 no
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
    O01A C01A C11A C16A . . . . -166.8(2) no
    C02A C01A C11A C16A . . . . 73.5(3) no
    O01A C01A C11A C12A . . . . -43.2(3) no
    C02A C01A C11A C12A . . . . -162.9(3) no
    C16A C11A C12A C13A . . . . -54.8(3) no
    C01A C11A C12A C13A . . . . -179.6(3) no
    C11A C12A C13A C14A . . . . 55.8(4) no
    C12A C13A C14A C15A . . . . -54.6(4) no
    C13A C14A C15A C16A . . . . 54.2(4) no
    C12A C11A C16A C15A . . . . 54.9(3) no
    C01A C11A C16A C15A . . . . -179.4(2) no
    C14A C15A C16A C11A . . . . -55.6(4) no
    O01A C01A C02A O02A . . . . -63.0(2) no
    C11A C01A C02A O02A . . . . 59.8(3) no
    O01A C01A C02A C21A . . . . 62.9(3) no
    C11A C01A C02A C21A . . . . -174.2(2) no
    O02A C02A C21A C26A . . . . -162.0(2) no
    C01A C02A C21A C26A . . . . 74.4(3) no
    O02A C02A C21A C22A . . . . -39.3(3) no
    C01A C02A C21A C22A . . . . -162.8(3) no
    C26A C21A C22A C23A . . . . -55.1(3) no
    C02A C21A C22A C23A . . . . -178.2(2) no
    C21A C22A C23A C24A . . . . 57.2(3) no
    C22A C23A C24A C25A . . . . -56.6(3) no
    C23A C24A C25A C26A . . . . 55.3(4) no
    C22A C21A C26A C25A . . . . 54.0(3) no
    C02A C21A C26A C25A . . . . 177.9(2) no
    C24A C25A C26A C21A . . . . -54.7(4) no
    O01B C01B C11B C16B . . . . -171.6(2) no
    C02B C01B C11B C16B . . . . 67.5(3) no
    O01B C01B C11B C12B . . . . -47.9(3) no
    C02B C01B C11B C12B . . . . -168.8(3) no
    C16B C11B C12B C13B . . . . -56.0(3) no
    C01B C11B C12B C13B . . . . 178.9(2) no
    C11B C12B C13B C14B . . . . 57.5(3) no
    C12B C13B C14B C15B . . . . -55.6(3) no
    C13B C14B C15B C16B . . . . 53.7(4) no
    C12B C11B C16B C15B . . . . 54.2(3) no
    C01B C11B C16B C15B . . . . 179.5(2) no
    C14B C15B C16B C11B . . . . -54.2(3) no
    O01B C01B C02B O02B . . . . -65.2(2) no
    C11B C01B C02B O02B . . . . 57.5(3) no
    O01B C01B C02B C21B . . . . 61.7(3) no
    C11B C01B C02B C21B . . . . -175.7(2) no
    O02B C02B C21B C22B . . . . 49.2(3) no
    C01B C02B C21B C22B . . . . -77.4(3) no
    O02B C02B C21B C26B . . . . -74.8(3) no
    C01B C02B C21B C26B . . . . 158.6(3) no
    C26B C21B C22B C23B . . . . -53.9(3) no
    C02B C21B C22B C23B . . . . -178.2(2) no
    C21B C22B C23B C24B . . . . 56.5(4) no
    C22B C23B C24B C25B . . . . -56.1(4) no
    C23B C24B C25B C26B . . . . 54.9(4) no
    C24B C25B C26B C21B . . . . -54.9(3) no
    C22B C21B C26B C25B . . . . 53.3(3) no
    C02B C21B C26B C25B . . . . -179.5(2) no
    O01C C01C C11C C16C . . . . -167.4(2) no
    C02C C01C C11C C16C . . . . 73.2(3) no
    O01C C01C C11C C12C . . . . -44.1(3) no
    C02C C01C C11C C12C . . . . -163.5(3) no
    C16C C11C C12C C13C . . . . -55.2(3) no
    C01C C11C C12C C13C . . . . -179.6(3) no
    C11C C12C C13C C14C . . . . 55.9(4) no
    C12C C13C C14C C15C . . . . -54.8(4) no
    C13C C14C C15C C16C . . . . 54.3(4) no
    C12C C11C C16C C15C . . . . 55.4(3) no
    C01C C11C C16C C15C . . . . -179.3(2) no
    C14C C15C C16C C11C . . . . -55.9(4) no
    O01C C01C C02C O02C . . . . -62.3(2) no
    C11C C01C C02C O02C . . . . 60.1(3) no
    O01C C01C C02C C21C . . . . 63.4(3) no
    C11C C01C C02C C21C . . . . -174.2(2) no
    O02C C02C C21C C26C . . . . -163.0(2) no
    C01C C02C C21C C26C . . . . 73.4(3) no
    O02C C02C C21C C22C . . . . -39.9(3) no
    C01C C02C C21C C22C . . . . -163.4(2) no
    C26C C21C C22C C23C . . . . -54.1(3) no
    C02C C21C C22C C23C . . . . -177.7(2) no
    C21C C22C C23C C24C . . . . 56.6(3) no
    C22C C23C C24C C25C . . . . -56.0(3) no
    C23C C24C C25C C26C . . . . 55.0(3) no
    C24C C25C C26C C21C . . . . -54.8(3) no
    C22C C21C C26C C25C . . . . 53.5(3) no
    C02C C21C C26C C25C . . . . 178.2(2) no
    O01D C01D C11D C16D . . . . -172.1(2) no
    C02D C01D C11D C16D . . . . 67.9(3) no
    O01D C01D C11D C12D . . . . -48.5(3) no
    C02D C01D C11D C12D . . . . -168.5(3) no
    C16D C11D C12D C13D . . . . -57.1(3) no
    C01D C11D C12D C13D . . . . 177.6(2) no
    C11D C12D C13D C14D . . . . 57.6(3) no
    C12D C13D C14D C15D . . . . -56.0(3) no
    C13D C14D C15D C16D . . . . 55.4(4) no
    C12D C11D C16D C15D . . . . 56.4(3) no
    C01D C11D C16D C15D . . . . -178.5(2) no
    C14D C15D C16D C11D . . . . -56.4(3) no
    O01D C01D C02D O02D . . . . -65.5(3) no
    C11D C01D C02D O02D . . . . 56.5(3) no
    O01D C01D C02D C21D . . . . 61.2(3) no
    C11D C01D C02D C21D . . . . -176.8(2) no
    O02D C02D C21D C22D . . . . 51.6(3) no
    C01D C02D C21D C22D . . . . -74.8(3) no
    O02D C02D C21D C26D . . . . -72.1(3) no
    C01D C02D C21D C26D . . . . 161.5(3) no
    C02D C21D C22D C23D . . . . -178.1(2) no
    C26D C21D C22D C23D . . . . -54.2(3) no
    C21D C22D C23D C24D . . . . 56.4(3) no
    C22D C23D C24D C25D . . . . -56.0(4) no
    C23D C24D C25D C26D . . . . 55.9(3) no
    C24D C25D C26D C21D . . . . -56.4(3) no
    C22D C21D C26D C25D . . . . 54.4(3) no
    C02D C21D C26D C25D . . . . -177.8(2) no
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
    O01A H01A O02A 1_655 0.90(4) 1.83(4) 2.724(2) 170(4)
    O01B H01B O02B 1_455 0.95(3) 1.72(3) 2.656(3) 169(3)
    O01C H01C O02C 1_655 0.93(4) 1.80(4) 2.730(2) 172(3)
    O01D H01D O02D 1_455 0.85(3) 1.81(3) 2.658(3) 174(3)
    O02A H02A O01B . 1.05(5) 1.66(5) 2.682(3) 161(4)
    O02B H02B O01A . 0.95(4) 1.87(4) 2.727(3) 149(3)
    O02C H02C O01D . 0.97(4) 1.78(4) 2.698(3) 157(3)
    O02D H02D O01C . 0.91(5) 1.88(5) 2.717(3) 152(4)
data_k98064
_audit_creation_method
;
SHELXL-97, macros written locally, and C. P. Brock
;
_journal_date_recd_electronic     2005-09-29
_journal_date_accepted     2006-01-05
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2006
_journal_volume     62
_journal_issue      3
_journal_page_first     488
_journal_page_last     497
_journal_paper_category     FA
_journal_coeditor_code     DE5024
_chemical_name_systematic
;
rac-1,2-dicyclohexylethane-1,2-diol
;
_chemical_formula_moiety     'C14 H26 O2'
_chemical_formula_sum     'C14 H26 O2'
_chemical_formula_weight     226.35
_chemical_melting_point     147_C
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C1 2/c 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     23.153(5)
_cell_length_b     11.852(3)
_cell_length_c     10.926(2)
_cell_angle_alpha     90.
_cell_angle_beta     104.64(2)
_cell_angle_gamma     90.
_cell_volume     2900.9(11)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     13065
_cell_measurement_theta_min     1.7
_cell_measurement_theta_max     25.0
_cell_measurement_temperature     295.0(10)
_exptl_crystal_description
;
Laths.  Largest faces are {100};  long direction is c.
;
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.31
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.13
_exptl_crystal_density_diffrn     1.037
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1008
_exptl_absorpt_coefficient_mu     0.067
_exptl_absorpt_correction_type     none
_exptl_special_details
;
The crystal-to-detector distance was 25 mm.  Each frame was
measured for 240 s.  The number of scan sets measured was 2;
the total number of frames measured was 222.
;
_diffrn_ambient_temperature     295.0(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     'Nonius Kappa-CCD diffractometer'
_diffrn_measurement_method     'φ and ω scans with 1.0° steps'
_diffrn_detector_area_resol_mean     18
_diffrn_reflns_number     4869
_diffrn_reflns_av_R_equivalents     0.023
_diffrn_reflns_av_sigmaI/netI     0.042
_diffrn_reflns_theta_min     2.6
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_theta_full     25.0
_diffrn_measured_fraction_theta_max     0.989
_diffrn_measured_fraction_theta_full     0.989
_diffrn_reflns_limit_h_min     -26
_diffrn_reflns_limit_h_max     27
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     0
_diffrn_standards_decay_%     <1.
_refine_special_details
;
The hydroxyl H atoms were located in difference maps.  U values
were 1.2 times the equivalent U values of the attached O atoms.
The O-H distances were restrained (DFIX  0.84(1)).
All other H atoms were placed in calculated positions.
;
_reflns_number_total     2529
_reflns_number_gt     1942
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.091
_refine_ls_R_factor_gt     0.068
_refine_ls_wR_factor_gt     0.189
_refine_ls_wR_factor_ref     0.208
_refine_ls_goodness_of_fit_ref     1.13
_refine_ls_restrained_S_all     1.12
_refine_ls_number_reflns     2529
_refine_ls_number_parameters     211
_refine_ls_number_restraints     64
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
             'calc w=1/[σ²(Fo²)+(0.11P)²+0.59P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.14
_refine_diff_density_min     -0.12
_refine_ls_extinction_method     none
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'
_computing_data_collection     'COLLECT software (Nonius, 1998)'
_computing_cell_refinement     'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction     'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, Cascarano, Giacovazzo, Guagliardi, Burla,
Polidori & Camalli, 1994) in maXus (Mackay, Gilmore,
Edwards, Tremayne, Stewart & Shankland, 1998)
;
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL PC (Sheldrick, 1990)'
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
    O O01 0.00320(8) 0.86884(15) 0.13101(14) 0.0858(6) Uani d D 1 . .
    H H91A -0.009(2) 0.855(4) 0.196(3) 0.103 Uiso d PD 0.50 . .
    H H91B -0.002(2) 0.935(2) 0.104(5) 0.103 Uiso d PD 0.50 . .
    O O02 0.00741(7) 0.90575(16) -0.12551(14) 0.0815(6) Uani d D 1 A .
    H H92A 0.012(2) 0.903(4) -0.199(2) 0.098 Uiso d PD 0.50 . .
    H H92B 0.023(2) 0.969(2) -0.121(5) 0.098 Uiso d PD 0.50 . .
    C C01 0.00935(8) 0.78050(16) 0.04696(15) 0.0576(5) Uani d . 1 A .
    H H01 0.0330 0.7203 0.0973 0.069 Uiso d R 1 . .
    C C02 0.04468(8) 0.82661(17) -0.04236(15) 0.0580(5) Uani d . 1 . .
    H H02 0.0528 0.7637 -0.0938 0.070 Uiso d R 1 A .
    C C11 -0.05141(8) 0.73155(17) -0.01917(16) 0.0610(5) Uani d D 1 . .
    H H11 -0.0749 0.7922 -0.0690 0.073 Uiso calc R 1 A .
    C C12 -0.08477(12) 0.6922(3) 0.0772(2) 0.0940(8) Uani d D 1 A .
    H H12A -0.0608 0.6365 0.1325 0.113 Uiso calc R 1 . .
    H H12B -0.0903 0.7559 0.1288 0.113 Uiso calc R 1 . .
    C C13 -0.14533(13) 0.6413(3) 0.0146(3) 0.1127(10) Uani d D 1 . .
    H H13A -0.1639 0.6142 0.0794 0.135 Uiso calc R 1 A .
    H H13B -0.1709 0.6990 -0.0338 0.135 Uiso calc R 1 . .
    C C14 -0.13966(14) 0.5461(3) -0.0707(3) 0.1199(11) Uani d D 1 A .
    H H14A -0.1790 0.5178 -0.1123 0.144 Uiso calc R 1 . .
    H H14B -0.1173 0.4851 -0.0212 0.144 Uiso calc R 1 . .
    C C15 -0.10837(14) 0.5841(3) -0.1686(3) 0.1252(12) Uani d D 1 . .
    H H15A -0.1332 0.6388 -0.2241 0.150 Uiso calc R 1 A .
    H H15B -0.1029 0.5199 -0.2196 0.150 Uiso calc R 1 . .
    C C16 -0.04750(11) 0.6372(2) -0.1086(3) 0.0918(8) Uani d D 1 A .
    H H16A -0.0209 0.5795 -0.0631 0.110 Uiso calc R 1 . .
    H H16B -0.0305 0.6660 -0.1750 0.110 Uiso calc R 1 . .
    C C21A 0.1061(6) 0.8740(19) 0.032(2) 0.067(4) Uani d PDU 0.50 A 1
    H H21A 0.0982 0.9249 0.0962 0.081 Uiso calc PR 0.50 A 1
    C C22A 0.1356(6) 0.9452(12) -0.0521(12) 0.097(4) Uani d PDU 0.50 A 1
    H H22A 0.1091 1.0065 -0.0889 0.116 Uiso calc PR 0.50 A 1
    H H22B 0.1421 0.8989 -0.1206 0.116 Uiso calc PR 0.50 A 1
    C C23A 0.1951(7) 0.9936(13) 0.0229(16) 0.120(4) Uani d PDU 0.50 A 1
    H H23A 0.2144 1.0328 -0.0340 0.144 Uiso calc PR 0.50 A 1
    H H23B 0.1882 1.0476 0.0843 0.144 Uiso calc PR 0.50 A 1
    C C24A 0.2353(6) 0.9011(18) 0.0900(19) 0.124(5) Uani d PDU 0.50 A 1
    H H24A 0.2721 0.9341 0.1402 0.148 Uiso calc PR 0.50 A 1
    H H24B 0.2454 0.8517 0.0278 0.148 Uiso calc PR 0.50 A 1
    C C25A 0.2067(9) 0.8326(18) 0.175(2) 0.133(5) Uani d PDU 0.50 A 1
    H H25A 0.2003 0.8801 0.2428 0.160 Uiso calc PR 0.50 A 1
    H H25B 0.2334 0.7719 0.2131 0.160 Uiso calc PR 0.50 A 1
    C C26A 0.1468(7) 0.7828(14) 0.1012(17) 0.089(3) Uani d PDU 0.50 A 1
    H H26A 0.1538 0.7275 0.0411 0.107 Uiso calc PR 0.50 A 1
    H H26B 0.1278 0.7448 0.1593 0.107 Uiso calc PR 0.50 A 1
    C C21B 0.1027(7) 0.886(2) 0.017(2) 0.065(3) Uani d PDU 0.50 A 2
    H H21B 0.0934 0.9525 0.0608 0.078 Uiso calc PR 0.50 A 2
    C C22B 0.1337(6) 0.9262(15) -0.0836(14) 0.114(5) Uani d PDU 0.50 A 2
    H H22C 0.1070 0.9753 -0.1432 0.137 Uiso calc PR 0.50 A 2
    H H22D 0.1431 0.8618 -0.1299 0.137 Uiso calc PR 0.50 A 2
    C C23B 0.1913(8) 0.9902(18) -0.0215(16) 0.142(7) Uani d PDU 0.50 A 2
    H H23C 0.2103 1.0149 -0.0866 0.171 Uiso calc PR 0.50 A 2
    H H23D 0.1814 1.0569 0.0205 0.171 Uiso calc PR 0.50 A 2
    C C24B 0.2340(7) 0.920(2) 0.072(2) 0.141(7) Uani d PDU 0.50 A 2
    H H24C 0.2686 0.9647 0.1125 0.169 Uiso calc PR 0.50 A 2
    H H24D 0.2475 0.8573 0.0290 0.169 Uiso calc PR 0.50 A 2
    C C25B 0.2046(9) 0.8745(18) 0.1719(17) 0.135(7) Uani d PDU 0.50 A 2
    H H25C 0.1970 0.9365 0.2236 0.162 Uiso calc PR 0.50 A 2
    H H25D 0.2316 0.8223 0.2264 0.162 Uiso calc PR 0.50 A 2
    C C26B 0.1460(8) 0.8143(13) 0.1121(15) 0.100(5) Uani d PDU 0.50 A 2
    H H26C 0.1545 0.7461 0.0709 0.120 Uiso calc PR 0.50 A 2
    H H26D 0.1272 0.7923 0.1784 0.120 Uiso calc PR 0.50 A 2
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
    O01 C01 . 1.423(2) no
    O02 C02 . 1.433(2) no
    C01 C02 . 1.524(2) no
    C01 C11 . 1.525(3) no
    C11 C12 . 1.527(3) no
    C11 C16 . 1.503(3) no
    C12 C13 . 1.521(3) no
    C13 C14 . 1.490(4) no
    C14 C15 . 1.505(4) no
    C15 C16 . 1.531(3) no
    C02 C21A . 1.553(18) no
    C21A C22A . 1.526(10) no
    C21A C26A . 1.507(12) no
    C22A C23A . 1.526(10) no
    C23A C24A . 1.503(12) no
    C24A C25A . 1.509(11) no
    C25A C26A . 1.535(11) no
    C02 C21B . 1.51(2) no
    C21B C22B . 1.530(12) no
    C21B C26B . 1.510(10) no
    C22B C23B . 1.536(11) no
    C23B C24B . 1.486(11) no
    C24B C25B . 1.522(12) no
    C25B C26B . 1.527(10) no
    O01 H91A . 0.84(2) no
    O01 H91B . 0.84(2) no
    O02 H92A . 0.83(2) no
    O02 H92B . 0.84(2) no
    C01 H01 . 0.98 no
    C02 H02 . 0.98 no
    C11 H11 . 0.98 no
    C12 H12A . 0.97 no
    C12 H12B . 0.97 no
    C13 H13A . 0.97 no
    C13 H13B . 0.97 no
    C14 H14A . 0.97 no
    C14 H14B . 0.97 no
    C15 H15A . 0.97 no
    C15 H15B . 0.97 no
    C16 H16A . 0.97 no
    C16 H16B . 0.97 no
    C21A H21A . 0.98 no
    C21B H21B . 0.98 no
    C22A H22A . 0.97 no
    C22A H22B . 0.97 no
    C22B H22C . 0.97 no
    C22B H22D . 0.97 no
    C23A H23A . 0.97 no
    C23A H23B . 0.97 no
    C23B H23C . 0.97 no
    C23B H23D . 0.97 no
    C24A H24A . 0.97 no
    C24A H24B . 0.97 no
    C24B H24C . 0.97 no
    C24B H24D . 0.97 no
    C25A H25A . 0.97 no
    C25A H25B . 0.97 no
    C25B H25C . 0.97 no
    C25B H25D . 0.97 no
    C26A H26A . 0.97 no
    C26A H26B . 0.97 no
    C26B H26C . 0.97 no
    C26B H26D . 0.97 no
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
    O01 C01 C02 . . 107.86(15) no
    O01 C01 C11 . . 110.78(16) no
    C02 C01 C11 . . 114.41(13) no
    O02 C02 C01 . . 107.81(15) no
    O02 C02 C21A . . 114.8(7) no
    O02 C02 C21B . . 107.2(7) no
    C01 C02 C21A . . 111.4(7) no
    C01 C02 C21B . . 117.3(7) no
    C01 C11 C12 . . 110.88(15) no
    C01 C11 C16 . . 113.03(17) no
    C12 C11 C16 . . 110.20(19) no
    C11 C12 C13 . . 112.4(2) no
    C12 C13 C14 . . 111.4(2) no
    C13 C14 C15 . . 110.6(3) no
    C14 C15 C16 . . 112.0(2) no
    C11 C16 C15 . . 112.6(2) no
    C02 C21A C22A . . 112.2(12) no
    C02 C21A C26A . . 112.2(14) no
    C22A C21A C26A . . 112.4(11) no
    C21A C22A C23A . . 111.5(10) no
    C22A C23A C24A . . 110.6(9) no
    C23A C24A C25A . . 112.3(11) no
    C24A C25A C26A . . 111.2(11) no
    C21A C26A C25A . . 110.9(12) no
    C02 C21B C22B . . 111.6(15) no
    C02 C21B C26B . . 113.5(14) no
    C22B C21B C26B . . 108.8(11) no
    C21B C22B C23B . . 110.5(12) no
    C22B C23B C24B . . 112.3(12) no
    C23B C24B C25B . . 110.6(10) no
    C24B C25B C26B . . 111.6(12) no
    C21B C26B C25B . . 113.4(11) no
    C01 O01 H91A . . 121(3) no
    C01 O01 H91B . . 119(4) no
    H91A O01 H91B . . 115(5) no
    C02 O02 H92A . . 113(4) no
    C02 O02 H92B . . 112(4) no
    H92A O02 H92B . . 86(5) no
    O01 C01 H01 . . 107.8 no
    C02 C01 H01 . . 107.8 no
    C11 C01 H01 . . 107.9 no
    O02 C02 H02 . . 107.8 no
    C01 C02 H02 . . 107.8 no
    C21A C02 H02 . . 106.9 no
    C21B C02 H02 . . 108.6 no
    C01 C11 H11 . . 107.5 no
    C12 C11 H11 . . 107.5 no
    C16 C11 H11 . . 107.5 no
    C11 C12 H12A . . 109.1 no
    C11 C12 H12B . . 109.1 no
    C13 C12 H12A . . 109.1 no
    C13 C12 H12B . . 109.1 no
    C12 C13 H13A . . 109.4 no
    C12 C13 H13B . . 109.4 no
    C14 C13 H13A . . 109.4 no
    C14 C13 H13B . . 109.4 no
    C13 C14 H14A . . 109.5 no
    C13 C14 H14B . . 109.5 no
    C15 C14 H14A . . 109.5 no
    C15 C14 H14B . . 109.5 no
    C14 C15 H15A . . 109.2 no
    C14 C15 H15B . . 109.2 no
    C16 C15 H15A . . 109.2 no
    C16 C15 H15B . . 109.2 no
    C11 C16 H16A . . 109.1 no
    C11 C16 H16B . . 109.1 no
    C15 C16 H16A . . 109.1 no
    C15 C16 H16B . . 109.1 no
    C02 C21A H21A . . 106.5 no
    C22A C21A H21A . . 106.5 no
    C26A C21A H21A . . 106.5 no
    C02 C21B H21B . . 107.6 no
    C22B C21B H21B . . 107.6 no
    C26B C21B H21B . . 107.6 no
    C21A C22A H22A . . 109.3 no
    C21A C22A H22B . . 109.3 no
    C23A C22A H22A . . 109.3 no
    C23A C22A H22B . . 109.3 no
    C21B C22B H22C . . 109.5 no
    C21B C22B H22D . . 109.5 no
    C23B C22B H22C . . 109.5 no
    C23B C22B H22D . . 109.5 no
    C22A C23A H23A . . 109.5 no
    C22A C23A H23B . . 109.5 no
    C24A C23A H23A . . 109.5 no
    C24A C23A H23B . . 109.5 no
    C22B C23B H23C . . 109.1 no
    C22B C23B H23D . . 109.1 no
    C24B C23B H23C . . 109.1 no
    C24B C23B H23D . . 109.1 no
    C23A C24A H24A . . 109.1 no
    C23A C24A H24B . . 109.1 no
    C25A C24A H24A . . 109.1 no
    C25A C24A H24B . . 109.1 no
    C23B C24B H24C . . 109.5 no
    C23B C24B H24D . . 109.5 no
    C25B C24B H24C . . 109.5 no
    C25B C24B H24D . . 109.5 no
    C24A C25A H25A . . 109.4 no
    C24A C25A H25B . . 109.4 no
    C26A C25A H25A . . 109.4 no
    C26A C25A H25B . . 109.4 no
    C24B C25B H25C . . 109.3 no
    C24B C25B H25D . . 109.3 no
    C26B C25B H25C . . 109.3 no
    C26B C25B H25D . . 109.3 no
    C21A C26A H26A . . 109.5 no
    C21A C26A H26B . . 109.5 no
    C25A C26A H26A . . 109.5 no
    C25A C26A H26B . . 109.5 no
    C21B C26B H26C . . 108.9 no
    C21B C26B H26D . . 108.9 no
    C25B C26B H26C . . 108.9 no
    C25B C26B H26D . . 108.9 no
    H12A C12 H12B . . 107.9 no
    H13A C13 H13B . . 108.0 no
    H14A C14 H14B . . 108.1 no
    H15A C15 H15B . . 107.9 no
    H16A C16 H16B . . 107.8 no
    H22A C22A H22B . . 108.0 no
    H22C C22B H22D . . 108.1 no
    H23A C23A H23B . . 108.1 no
    H23C C23B H23D . . 107.9 no
    H24A C24A H24B . . 107.9 no
    H24C C24B H24D . . 108.1 no
    H25A C25A H25B . . 108.0 no
    H25C C25B H25D . . 108.0 no
    H26A C26A H26B . . 108.0 no
    H26C C26B H26D . . 107.7 no
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
    O01 C01 C02 O02 . . . . -70.08(18) no
    C11 C01 C02 O02 . . . . 53.7(2) no
    O01 C01 C02 C21B . . . . 50.9(10) no
    C11 C01 C02 C21B . . . . 174.7(10) no
    O01 C01 C02 C21A . . . . 56.7(9) no
    C11 C01 C02 C21A . . . . -179.5(9) no
    O01 C01 C11 C16 . . . . -179.62(18) no
    C02 C01 C11 C16 . . . . 58.2(2) no
    O01 C01 C11 C12 . . . . -55.3(2) no
    C02 C01 C11 C12 . . . . -177.49(19) no
    C16 C11 C12 C13 . . . . -53.3(3) no
    C01 C11 C12 C13 . . . . -179.2(2) no
    C11 C12 C13 C14 . . . . 56.2(4) no
    C12 C13 C14 C15 . . . . -56.4(4) no
    C13 C14 C15 C16 . . . . 55.3(4) no
    C01 C11 C16 C15 . . . . 176.7(2) no
    C12 C11 C16 C15 . . . . 52.0(3) no
    C14 C15 C16 C11 . . . . -54.1(4) no
    O02 C02 C21A C26A . . . . -171.0(11) no
    C21B C02 C21A C26A . . . . -155(15) no
    C01 C02 C21A C26A . . . . 66.1(16) no
    O02 C02 C21A C22A . . . . -43.4(18) no
    C21B C02 C21A C22A . . . . -28(13) no
    C01 C02 C21A C22A . . . . -166.3(11) no
    C26A C21A C22A C23A . . . . -54(2) no
    C02 C21A C22A C23A . . . . 178.5(14) no
    C21A C22A C23A C24A . . . . 54.3(18) no
    C22A C23A C24A C25A . . . . -56.2(19) no
    C23A C24A C25A C26A . . . . 56(2) no
    C22A C21A C26A C25A . . . . 53(2) no
    C02 C21A C26A C25A . . . . -179.0(16) no
    C24A C25A C26A C21A . . . . -54(2) no
    O02 C02 C21B C26B . . . . 177.2(13) no
    C01 C02 C21B C26B . . . . 55.9(19) no
    C21A C02 C21B C26B . . . . 12(12) no
    O02 C02 C21B C22B . . . . -59.4(17) no
    C01 C02 C21B C22B . . . . 179.3(10) no
    C21A C02 C21B C22B . . . . 136(15) no
    C26B C21B C22B C23B . . . . -56(2) no
    C02 C21B C22B C23B . . . . 177.7(16) no
    C21B C22B C23B C24B . . . . 59(2) no
    C22B C23B C24B C25B . . . . -56(2) no
    C23B C24B C25B C26B . . . . 53(2) no
    C02 C21B C26B C25B . . . . -179.8(17) no
    C22B C21B C26B C25B . . . . 55(2) no
    C24B C25B C26B C21B . . . . -54(2) no
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
    O01 H91A O01 2 0.84(2) 1.87(2) 2.641(3) 152(5)
    O01 H91B O02 5_575 0.84(2) 1.91(3) 2.682(3) 153(6)
    O02 H92A O02 2_554 0.83(2) 1.86(2) 2.654(3) 160(5)
    O02 H92B O01 5_575 0.84(2) 2.01(4) 2.682(3) 138(5)
data_k00013
_audit_creation_method
;
SHELXL-97, macros written locally, and C. P. Brock
;
_journal_date_recd_electronic     2005-09-29
_journal_date_accepted     2006-01-05
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2006
_journal_volume     62
_journal_issue      3
_journal_page_first     488
_journal_page_last     497
_journal_paper_category     FA
_journal_coeditor_code     DE5024
_chemical_name_systematic
;
rac-1,2-dicyclohexylethane-1,2-diol
;
_chemical_name_common
;
Synthesized in the laboratory of D. S. Matteson
;
_chemical_formula_moiety     'C14 H26 O2'
_chemical_formula_sum     'C14 H26 O2'
_chemical_formula_weight     226.35
_chemical_melting_point     147_C
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C1 2/c 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     23.161(5)
_cell_length_b     11.584(3)
_cell_length_c     10.973(2)
_cell_angle_alpha     90.
_cell_angle_beta     106.10(2)
_cell_angle_gamma     90.
_cell_volume     2828.6(11)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     9027
_cell_measurement_theta_min     1.0
_cell_measurement_theta_max     25.0
_cell_measurement_temperature     173.0(10)
_exptl_crystal_description
;
Laths.  Largest faces are {100};  long direction is c.
;
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.56
_exptl_crystal_size_mid     0.55
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.063
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1008
_exptl_absorpt_coefficient_mu     0.069
_exptl_absorpt_correction_type     none
_exptl_special_details
;
The crystal-to-detector distance was 36 mm.  Each frame was
measured for 60 s.  The number of scan sets measured was 5;
the total number of frames measured was 226.
;
_diffrn_ambient_temperature     173.0(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     'Nonius Kappa-CCD diffractometer'
_diffrn_measurement_method     'φ and ω scans with 2.0° steps'
_diffrn_detector_area_resol_mean     18
_diffrn_reflns_number     4693
_diffrn_reflns_av_R_equivalents     0.021
_diffrn_reflns_av_sigmaI/netI     0.037
_diffrn_reflns_theta_min     2.0
_diffrn_reflns_theta_max     25.0
_diffrn_reflns_theta_full     25.0
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -27
_diffrn_reflns_limit_h_max     27
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_decay_%     <1.
_refine_special_details
;
The hydroxyl H atoms were located in difference maps.  U values
were 1.2 times the equivalent U values of the attached O atoms.
The O-H distances were restrained (DFIX  0.86(1)).
All other H atoms were placed in calculated positions.
;
_reflns_number_total     2489
_reflns_number_gt     1911
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.064
_refine_ls_R_factor_gt     0.047
_refine_ls_wR_factor_gt     0.109
_refine_ls_wR_factor_ref     0.118
_refine_ls_goodness_of_fit_ref     1.06
_refine_ls_restrained_S_all     1.06
_refine_ls_number_reflns     2489
_refine_ls_number_parameters     211
_refine_ls_number_restraints     64
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'calc w=1/[σ²(Fo²)+(0.048P)²+1.16P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.15
_refine_diff_density_min     -0.19
_refine_ls_extinction_method     none
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'
_computing_data_collection     'COLLECT software (Nonius, 1998)'
_computing_cell_refinement     'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction     'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, Cascarano, Giacovazzo, Guagliardi, Burla,
Polidori & Camalli, 1994) in maXus (Mackay, Gilmore,
Edwards, Tremayne, Stewart & Shankland, 1998)
;
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL PC (Sheldrick, 1990)'
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
    O O01 0.00852(5) 0.86681(10) 0.13541(10) 0.0490(3) Uani d D 1 . .
    H H91A -0.0037(15) 0.850(3) 0.200(2) 0.059 Uiso d PD 0.50 . .
    H H91B -0.0080(15) 0.9299(18) 0.106(3) 0.059 Uiso d PD 0.50 . .
    O O02 0.00541(5) 0.90468(11) -0.12722(11) 0.0531(4) Uani d D 1 A .
    H H92A 0.0080(17) 0.902(3) -0.2021(15) 0.064 Uiso d PD 0.50 . .
    H H92B -0.0029(16) 0.9757(11) -0.128(4) 0.064 Uiso d PD 0.50 . .
    C C01 0.01143(6) 0.77787(12) 0.04737(11) 0.0314(3) Uani d . 1 A .
    H H01 0.0351 0.7176 0.0977 0.038 Uiso d R 1 . .
    C C02 0.04474(6) 0.82578(12) -0.04343(12) 0.0319(4) Uani d . 1 . .
    H H02 0.0528 0.7629 -0.0949 0.038 Uiso d R 1 A .
    C C11 -0.05120(6) 0.73106(12) -0.01791(12) 0.0316(4) Uani d D 1 . .
    H H11 -0.0756 0.7964 -0.0655 0.038 Uiso calc R 1 A .
    C C12 -0.08270(7) 0.68793(15) 0.07867(14) 0.0465(4) Uani d D 1 A .
    H H12A -0.0578 0.6271 0.1316 0.056 Uiso calc R 1 . .
    H H12B -0.0863 0.7525 0.1352 0.056 Uiso calc R 1 . .
    C C13 -0.14482(7) 0.63967(15) 0.01596(16) 0.0533(5) Uani d D 1 . .
    H H13A -0.1626 0.6098 0.0819 0.064 Uiso calc R 1 A .
    H H13B -0.1710 0.7022 -0.0302 0.064 Uiso calc R 1 . .
    C C14 -0.14204(8) 0.54396(16) -0.07531(19) 0.0616(5) Uani d D 1 A .
    H H14A -0.1832 0.5169 -0.1181 0.074 Uiso calc R 1 . .
    H H14B -0.1191 0.4781 -0.0281 0.074 Uiso calc R 1 . .
    C C15 -0.11206(7) 0.58586(17) -0.17386(17) 0.0620(5) Uani d D 1 . .
    H H15A -0.1377 0.6453 -0.2276 0.074 Uiso calc R 1 A .
    H H15B -0.1083 0.5205 -0.2293 0.074 Uiso calc R 1 . .
    C C16 -0.04989(7) 0.63666(14) -0.11326(15) 0.0458(4) Uani d D 1 A .
    H H16A -0.0226 0.5743 -0.0701 0.055 Uiso calc R 1 . .
    H H16B -0.0336 0.6688 -0.1806 0.055 Uiso calc R 1 . .
    C C21A 0.1078(5) 0.8816(11) 0.0323(13) 0.030(2) Uani d PDU 0.50 A 1
    H H21A 0.1018 0.9336 0.1005 0.036 Uiso calc PR 0.50 A 1
    C C22A 0.1338(5) 0.9510(9) -0.0592(9) 0.041(2) Uani d PDU 0.50 A 1
    H H22A 0.1395 0.8995 -0.1270 0.049 Uiso calc PR 0.50 A 1
    H H22B 0.1053 1.0126 -0.0994 0.049 Uiso calc PR 0.50 A 1
    C C23A 0.1937(6) 1.0044(10) 0.0109(10) 0.0510(19) Uani d PDU 0.50 A 1
    H H23A 0.2101 1.0467 -0.0503 0.061 Uiso calc PR 0.50 A 1
    H H23B 0.1871 1.0608 0.0736 0.061 Uiso calc PR 0.50 A 1
    C C24A 0.2385(6) 0.9167(15) 0.0780(14) 0.069(4) Uani d PDU 0.50 A 1
    H H24A 0.2739 0.9571 0.1329 0.083 Uiso calc PR 0.50 A 1
    H H24B 0.2522 0.8720 0.0143 0.083 Uiso calc PR 0.50 A 1
    C C25A 0.2141(4) 0.8324(6) 0.1597(9) 0.060(2) Uani d PDU 0.50 A 1
    H H25A 0.2424 0.7670 0.1847 0.072 Uiso calc PR 0.50 A 1
    H H25B 0.2119 0.8724 0.2380 0.072 Uiso calc PR 0.50 A 1
    C C26A 0.1520(5) 0.7857(9) 0.0913(10) 0.0431(19) Uani d PDU 0.50 A 1
    H H26A 0.1361 0.7417 0.1523 0.052 Uiso calc PR 0.50 A 1
    H H26B 0.1557 0.7318 0.0238 0.052 Uiso calc PR 0.50 A 1
    C C21B 0.1022(5) 0.8842(11) 0.0105(12) 0.033(2) Uani d PDU 0.50 A 2
    H H21B 0.0927 0.9545 0.0543 0.040 Uiso calc PR 0.50 A 2
    C C22B 0.1328(5) 0.9275(10) -0.0865(10) 0.053(2) Uani d PDU 0.50 A 2
    H H22C 0.1055 0.9814 -0.1454 0.063 Uiso calc PR 0.50 A 2
    H H22D 0.1407 0.8614 -0.1367 0.063 Uiso calc PR 0.50 A 2
    C C23B 0.1919(6) 0.9890(11) -0.0247(10) 0.067(3) Uani d PDU 0.50 A 2
    H H23C 0.2107 1.0141 -0.0910 0.080 Uiso calc PR 0.50 A 2
    H H23D 0.1839 1.0585 0.0206 0.080 Uiso calc PR 0.50 A 2
    C C24B 0.2341(6) 0.9105(15) 0.0671(15) 0.067(3) Uani d PDU 0.50 A 2
    H H24C 0.2728 0.9502 0.1044 0.080 Uiso calc PR 0.50 A 2
    H H24D 0.2420 0.8403 0.0228 0.080 Uiso calc PR 0.50 A 2
    C C25B 0.2044(4) 0.8768(6) 0.1738(9) 0.060(2) Uani d PDU 0.50 A 2
    H H25C 0.2319 0.8268 0.2373 0.073 Uiso calc PR 0.50 A 2
    H H25D 0.1960 0.9471 0.2174 0.073 Uiso calc PR 0.50 A 2
    C C26B 0.1456(5) 0.8122(9) 0.1134(10) 0.049(2) Uani d PDU 0.50 A 2
    H H26C 0.1260 0.7923 0.1801 0.058 Uiso calc PR 0.50 A 2
    H H26D 0.1548 0.7393 0.0756 0.058 Uiso calc PR 0.50 A 2
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
    O01 C01 . 1.427(2) no
    O02 C02 . 1.430(2) no
    C01 C02 . 1.524(2) no
    C01 C11 . 1.528(2) no
    C11 C12 . 1.528(2) no
    C11 C16 . 1.519(2) no
    C12 C13 . 1.519(2) no
    C13 C14 . 1.507(2) no
    C14 C15 . 1.518(3) no
    C15 C16 . 1.527(2) no
    C02 C21A . 1.602(12) no
    C02 C21B . 1.463(13) no
    C21A C22A . 1.534(9) no
    C21A C26A . 1.529(10) no
    C22A C23A . 1.518(9) no
    C23A C24A . 1.492(10) no
    C24A C25A . 1.535(10) no
    C25A C26A . 1.524(9) no
    C21B C22B . 1.519(10) no
    C21B C26B . 1.533(9) no
    C22B C23B . 1.525(10) no
    C23B C24B . 1.501(10) no
    C24B C25B . 1.564(11) no
    C25B C26B . 1.533(9) no
    O01 H91A . 0.85(2) no
    O01 H91B . 0.85(2) no
    O02 H92A . 0.84(2) no
    O02 H92B . 0.84(2) no
    C01 H01 . 0.96 no
    C02 H02 . 0.97 no
    C11 H11 . 1.00 no
    C12 H12A . 0.99 no
    C12 H12B . 0.99 no
    C13 H13A . 0.99 no
    C13 H13B . 0.99 no
    C14 H14A . 0.99 no
    C14 H14B . 0.99 no
    C15 H15A . 0.99 no
    C15 H15B . 0.99 no
    C16 H16A . 0.99 no
    C16 H16B . 0.99 no
    C21A H21A . 1.00 no
    C21B H21B . 1.00 no
    C22A H22A . 0.99 no
    C22A H22B . 0.99 no
    C22B H22C . 0.99 no
    C22B H22D . 0.99 no
    C23A H23A . 0.99 no
    C23A H23B . 0.99 no
    C23B H23C . 0.99 no
    C23B H23D . 0.99 no
    C24A H24A . 0.99 no
    C24A H24B . 0.99 no
    C24B H24C . 0.99 no
    C24B H24D . 0.99 no
    C25A H25A . 0.99 no
    C25A H25B . 0.99 no
    C25B H25C . 0.99 no
    C25B H25D . 0.99 no
    C26A H26A . 0.99 no
    C26A H26B . 0.99 no
    C26B H26C . 0.99 no
    C26B H26D . 0.99 no
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
    O01 C01 C02 . . 107.89(11) no
    O01 C01 C11 . . 110.90(11) no
    C02 C01 C11 . . 114.18(10) no
    O02 C02 C01 . . 107.79(11) no
    O02 C02 C21A . . 113.7(4) no
    O02 C02 C21B . . 108.1(4) no
    C01 C02 C21A . . 111.2(4) no
    C01 C02 C21B . . 118.2(5) no
    C01 C11 C12 . . 111.40(11) no
    C01 C11 C16 . . 112.36(11) no
    C12 C11 C16 . . 110.30(12) no
    C11 C12 C13 . . 112.38(12) no
    C12 C13 C14 . . 111.23(14) no
    C13 C14 C15 . . 110.51(14) no
    C14 C15 C16 . . 112.05(14) no
    C11 C16 C15 . . 112.38(13) no
    C02 C21A C22A . . 109.8(9) no
    C02 C21A C26A . . 109.5(8) no
    C22A C21A C26A . . 108.6(8) no
    C21A C22A C23A . . 110.6(8) no
    C22A C23A C24A . . 112.6(9) no
    C23A C24A C25A . . 113.7(9) no
    C24A C25A C26A . . 112.9(8) no
    C21A C26A C25A . . 112.3(8) no
    C02 C21B C22B . . 114.7(10) no
    C02 C21B C26B . . 112.6(8) no
    C22B C21B C26B . . 110.9(8) no
    C21B C22B C23B . . 112.3(9) no
    C22B C23B C24B . . 110.7(10) no
    C23B C24B C25B . . 108.3(9) no
    C24B C25B C26B . . 108.7(8) no
    C21B C26B C25B . . 112.1(8) no
    C01 O01 H91A . . 119(2) no
    C01 O01 H91B . . 118(3) no
    H91A O01 H91B . . 107(3) no
    C02 O02 H92A . . 114(2) no
    C02 O02 H92B . . 137(3) no
    H92A O02 H92B . . 95(3) no
    O01 C01 H01 . . 105.1 no
    C02 C01 H01 . . 109.2 no
    C11 C01 H01 . . 109.1 no
    O02 C02 H02 . . 107.3 no
    C01 C02 H02 . . 108.7 no
    C21A C02 H02 . . 108.0 no
    C21B C02 H02 . . 106.4 no
    C01 C11 H11 . . 107.5 no
    C12 C11 H11 . . 107.5 no
    C16 C11 H11 . . 107.5 no
    C11 C12 H12A . . 109.1 no
    C11 C12 H12B . . 109.1 no
    C13 C12 H12A . . 109.1 no
    C13 C12 H12B . . 109.1 no
    C12 C13 H13A . . 109.4 no
    C12 C13 H13B . . 109.4 no
    C14 C13 H13A . . 109.4 no
    C14 C13 H13B . . 109.4 no
    C13 C14 H14A . . 109.5 no
    C13 C14 H14B . . 109.5 no
    C15 C14 H14A . . 109.5 no
    C15 C14 H14B . . 109.5 no
    C14 C15 H15A . . 109.2 no
    C14 C15 H15B . . 109.2 no
    C16 C15 H15A . . 109.2 no
    C16 C15 H15B . . 109.2 no
    C11 C16 H16A . . 109.1 no
    C11 C16 H16B . . 109.1 no
    C15 C16 H16A . . 109.1 no
    C15 C16 H16B . . 109.1 no
    C02 C21A H21A . . 109.6 no
    C22A C21A H21A . . 109.6 no
    C26A C21A H21A . . 109.6 no
    C02 C21B H21B . . 106.0 no
    C22B C21B H21B . . 106.0 no
    C26B C21B H21B . . 106.0 no
    C21A C22A H22A . . 109.5 no
    C21A C22A H22B . . 109.5 no
    C23A C22A H22A . . 109.5 no
    C23A C22A H22B . . 109.5 no
    C21B C22B H22C . . 109.2 no
    C21B C22B H22D . . 109.2 no
    C23B C22B H22C . . 109.2 no
    C23B C22B H22D . . 109.2 no
    C22A C23A H23A . . 109.1 no
    C22A C23A H23B . . 109.1 no
    C24A C23A H23A . . 109.1 no
    C24A C23A H23B . . 109.1 no
    C22B C23B H23C . . 109.5 no
    C22B C23B H23D . . 109.5 no
    C24B C23B H23C . . 109.5 no
    C24B C23B H23D . . 109.5 no
    C23A C24A H24A . . 108.8 no
    C23A C24A H24B . . 108.8 no
    C25A C24A H24A . . 108.8 no
    C25A C24A H24B . . 108.8 no
    C23B C24B H24C . . 110.0 no
    C23B C24B H24D . . 110.0 no
    C25B C24B H24C . . 110.0 no
    C25B C24B H24D . . 110.0 no
    C24A C25A H25A . . 109.0 no
    C24A C25A H25B . . 109.0 no
    C26A C25A H25A . . 109.0 no
    C26A C25A H25B . . 109.0 no
    C24B C25B H25C . . 110.0 no
    C24B C25B H25D . . 110.0 no
    C26B C25B H25C . . 110.0 no
    C26B C25B H25D . . 110.0 no
    C21A C26A H26A . . 109.1 no
    C21A C26A H26B . . 109.1 no
    C25A C26A H26A . . 109.1 no
    C25A C26A H26B . . 109.1 no
    C21B C26B H26C . . 109.2 no
    C21B C26B H26D . . 109.2 no
    C25B C26B H26C . . 109.2 no
    C25B C26B H26D . . 109.2 no
    H12A C12 H12B . . 107.9 no
    H13A C13 H13B . . 108.0 no
    H14A C14 H14B . . 108.1 no
    H15A C15 H15B . . 107.9 no
    H16A C16 H16B . . 107.9 no
    H22A C22A H22B . . 108.1 no
    H22C C22B H22D . . 107.9 no
    H23A C23A H23B . . 107.8 no
    H23C C23B H23D . . 108.1 no
    H24A C24A H24B . . 107.7 no
    H24C C24B H24D . . 108.4 no
    H25A C25A H25B . . 107.8 no
    H25C C25B H25D . . 108.3 no
    H26A C26A H26B . . 107.9 no
    H26C C26B H26D . . 107.9 no
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
    O01 C01 C02 O02 . . . . -73.24(14) no
    C11 C01 C02 O02 . . . . 50.53(16) no
    O01 C01 C02 C21B . . . . 49.5(6) no
    C11 C01 C02 C21B . . . . 173.3(5) no
    O01 C01 C02 C21A . . . . 52.0(5) no
    C11 C01 C02 C21A . . . . 175.8(5) no
    O01 C01 C11 C16 . . . . 179.55(11) no
    C02 C01 C11 C16 . . . . 57.41(16) no
    O01 C01 C11 C12 . . . . -56.11(16) no
    C02 C01 C11 C12 . . . . -178.25(12) no
    C16 C11 C12 C13 . . . . -53.85(18) no
    C01 C11 C12 C13 . . . . -179.34(13) no
    C11 C12 C13 C14 . . . . 56.57(19) no
    C12 C13 C14 C15 . . . . -56.27(19) no
    C13 C14 C15 C16 . . . . 55.2(2) no
    C12 C11 C16 C15 . . . . 52.32(18) no
    C01 C11 C16 C15 . . . . 177.26(13) no
    C14 C15 C16 C11 . . . . -54.0(2) no
    O02 C02 C21A C26A . . . . -165.4(6) no
    C21B C02 C21A C26A . . . . -125(8) no
    C01 C02 C21A C26A . . . . 72.7(9) no
    O02 C02 C21A C22A . . . . -46.3(10) no
    C01 C02 C21A C22A . . . . -168.1(7) no
    C26A C21A C22A C23A . . . . -60.2(12) no
    C02 C21A C22A C23A . . . . -179.9(8) no
    C21A C22A C23A C24A . . . . 57.2(13) no
    C22A C23A C24A C25A . . . . -49.4(16) no
    C23A C24A C25A C26A . . . . 45.8(16) no
    C24A C25A C26A C21A . . . . -50.3(12) no
    C22A C21A C26A C25A . . . . 57.3(12) no
    C02 C21A C26A C25A . . . . 177.2(8) no
    O02 C02 C21B C22B . . . . -58.3(10) no
    C01 C02 C21B C22B . . . . 179.0(7) no
    O02 C02 C21B C26B . . . . 173.6(7) no
    C01 C02 C21B C26B . . . . 51.0(10) no
    C02 C21B C22B C23B . . . . 179.2(9) no
    C26B C21B C22B C23B . . . . -51.9(14) no
    C21B C22B C23B C24B . . . . 57.9(13) no
    C22B C23B C24B C25B . . . . -61.7(14) no
    C23B C24B C25B C26B . . . . 61.4(13) no
    C24B C25B C26B C21B . . . . -57.4(10) no
    C02 C21B C26B C25B . . . . -177.2(8) no
    C22B C21B C26B C25B . . . . 52.8(12) no
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
    O01 H91A O01 2 0.85(2) 1.85(2) 2.652(2) 155(3)
    O01 H91B O02 5_575 0.85(2) 1.93(2) 2.665(2) 145(3)
    O02 H92A O02 2_554 0.84(2) 1.81(2) 2.636(2) 166(4)
    O02 H92B O01 5_575 0.84(2) 1.83(2) 2.665(2) 170(4)
