# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is (c) The Royal Society of Chemistry 2009



data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Hans-Joachim Knolker'
_publ_contact_author_email       HANS-JOACHIM.KNOELKER@CHEMIE.TU-DRESDEN.DE

_publ_section_title              
;
Synthesis and Biological Activity of the
(25R)-Cholesten-26-oic Acids - Ligands for the Hormonal Receptor DAF-12
in Caenorhabditis elegans
;
_publ_author_name                'Hans-Joachim Knolker'

# Attachment 'TILO41FR.CIF'

data_tilo41fr
_database_code_depnum_ccdc_archive 'CCDC 697766'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H44 O2'
_chemical_formula_sum            'C27 H44 O2'
_chemical_formula_weight         400.62
_chemical_absolute_configuration syn

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_int_tables_number      4

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.6550(10)
_cell_length_b                   21.3180(11)
_cell_length_c                   17.247(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.568(11)
_cell_angle_gamma                90.00
_cell_volume                     2445.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    198(2)
_cell_measurement_reflns_used    159
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      20.17

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9449
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc., 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      198(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \f
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27537
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.39
_reflns_number_total             4577
_reflns_number_gt                3529
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+0.4863P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_number_reflns         4577
_refine_ls_number_parameters     535
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.8039(4) 0.60473(16) -0.22748(14) 0.0535(7) Uani 1 1 d . . .
H1A H 0.7060 0.6168 -0.2554 0.080 Uiso 1 1 calc R . .
C2A C 0.7407(6) 0.59711(18) -0.1488(2) 0.0390(8) Uani 1 1 d . . .
H2A H 0.6944 0.6385 -0.1286 0.047 Uiso 1 1 calc R . .
C3A C 0.9250(6) 0.57584(18) -0.1018(2) 0.0403(9) Uani 1 1 d . . .
H3A1 H 0.9848 0.5389 -0.1273 0.048 Uiso 1 1 calc R . .
H3A2 H 1.0263 0.6099 -0.1010 0.048 Uiso 1 1 calc R . .
C4A C 0.8760(5) 0.55894(16) -0.0196(2) 0.0331(8) Uani 1 1 d . . .
C5A C 0.7063(5) 0.51146(16) -0.01160(19) 0.0306(7) Uani 1 1 d . . .
C6A C 0.5245(5) 0.53537(18) -0.05950(19) 0.0357(8) Uani 1 1 d . . .
H6A1 H 0.4722 0.5737 -0.0347 0.043 Uiso 1 1 calc R . .
H6A2 H 0.4172 0.5032 -0.0589 0.043 Uiso 1 1 calc R . .
C7A C 0.5725(6) 0.5504(2) -0.1441(2) 0.0430(9) Uani 1 1 d . . .
H7A1 H 0.6108 0.5113 -0.1709 0.052 Uiso 1 1 calc R . .
H7A2 H 0.4510 0.5674 -0.1709 0.052 Uiso 1 1 calc R . .
C8A C 0.7759(6) 0.44704(17) -0.0418(2) 0.0416(9) Uani 1 1 d . . .
H8A1 H 0.6646 0.4170 -0.0395 0.062 Uiso 1 1 calc R . .
H8A2 H 0.8892 0.4320 -0.0094 0.062 Uiso 1 1 calc R . .
H8A3 H 0.8180 0.4513 -0.0955 0.062 Uiso 1 1 calc R . .
C9A C 0.6486(5) 0.50697(16) 0.07478(18) 0.0285(7) Uani 1 1 d . . .
H9A H 0.5773 0.5469 0.0872 0.034 Uiso 1 1 calc R . .
C10A C 0.8360(5) 0.50442(16) 0.12844(19) 0.0316(7) Uani 1 1 d . . .
H10A H 0.9259 0.4705 0.1093 0.038 Uiso 1 1 calc R . .
C11A C 0.9478(6) 0.56679(19) 0.1225(2) 0.0409(9) Uani 1 1 d . . .
H11A H 0.8707 0.6001 0.1485 0.049 Uiso 1 1 calc R . .
H11B H 1.0808 0.5633 0.1492 0.049 Uiso 1 1 calc R . .
C12A C 0.9751(5) 0.58414(17) 0.0394(2) 0.0389(8) Uani 1 1 d . . .
H12A H 1.0711 0.6157 0.0286 0.047 Uiso 1 1 calc R . .
C13A C 0.5047(5) 0.45341(19) 0.0941(2) 0.0384(8) Uani 1 1 d . . .
H13A H 0.3876 0.4542 0.0574 0.046 Uiso 1 1 calc R . .
H13B H 0.5742 0.4127 0.0880 0.046 Uiso 1 1 calc R . .
C14A C 0.4319(5) 0.4595(2) 0.1773(2) 0.0407(9) Uani 1 1 d . . .
H14A H 0.3362 0.4949 0.1804 0.049 Uiso 1 1 calc R . .
H14B H 0.3608 0.4207 0.1920 0.049 Uiso 1 1 calc R . .
C15A C 0.6060(5) 0.47047(17) 0.23255(19) 0.0344(8) Uani 1 1 d . . .
C16A C 0.7832(5) 0.48903(17) 0.20954(19) 0.0334(8) Uani 1 1 d . . .
C17A C 0.9355(5) 0.4904(2) 0.2759(2) 0.0434(9) Uani 1 1 d . . .
H17A H 1.0038 0.5316 0.2790 0.052 Uiso 1 1 calc R . .
H17B H 1.0378 0.4572 0.2698 0.052 Uiso 1 1 calc R . .
C18A C 0.8140(6) 0.4789(3) 0.3472(2) 0.0538(11) Uani 1 1 d . . .
H18A H 0.8036 0.5180 0.3778 0.065 Uiso 1 1 calc R . .
H18B H 0.8795 0.4464 0.3802 0.065 Uiso 1 1 calc R . .
C19A C 0.6024(5) 0.45665(18) 0.31955(19) 0.0356(8) Uani 1 1 d . . .
C20A C 0.5780(8) 0.3858(2) 0.3305(2) 0.0593(13) Uani 1 1 d . . .
H20A H 0.4438 0.3730 0.3119 0.089 Uiso 1 1 calc R . .
H20B H 0.5947 0.3754 0.3857 0.089 Uiso 1 1 calc R . .
H20C H 0.6800 0.3637 0.3010 0.089 Uiso 1 1 calc R . .
C21A C 0.4357(5) 0.49204(17) 0.36224(19) 0.0320(7) Uani 1 1 d . . .
H21A H 0.3053 0.4721 0.3460 0.038 Uiso 1 1 calc R . .
C22A C 0.4208(7) 0.56128(19) 0.3391(2) 0.0472(10) Uani 1 1 d . . .
H22A H 0.3015 0.5799 0.3619 0.071 Uiso 1 1 calc R . .
H22B H 0.4102 0.5647 0.2825 0.071 Uiso 1 1 calc R . .
H22C H 0.5412 0.5836 0.3581 0.071 Uiso 1 1 calc R . .
C23A C 0.4541(5) 0.48571(19) 0.45056(19) 0.0374(8) Uani 1 1 d . . .
H23A H 0.5085 0.4436 0.4635 0.045 Uiso 1 1 calc R . .
H23B H 0.5516 0.5172 0.4707 0.045 Uiso 1 1 calc R . .
C24A C 0.2573(6) 0.4944(2) 0.4910(2) 0.0472(10) Uani 1 1 d . . .
H24A H 0.2080 0.5375 0.4808 0.057 Uiso 1 1 calc R . .
H24B H 0.1573 0.4649 0.4681 0.057 Uiso 1 1 calc R . .
C25A C 0.2695(6) 0.48412(18) 0.5771(2) 0.0391(8) Uani 1 1 d . . .
H25A H 0.3594 0.5165 0.6002 0.047 Uiso 1 1 calc R . .
H25B H 0.3332 0.4428 0.5870 0.047 Uiso 1 1 calc R . .
C26A C 0.0705(7) 0.4859(2) 0.6191(2) 0.0507(10) Uani 1 1 d . . .
H26A H 0.0102 0.5286 0.6122 0.061 Uiso 1 1 calc R . .
C27A C -0.0792(8) 0.4380(3) 0.5897(3) 0.0850(18) Uani 1 1 d . . .
H27A H -0.0175 0.3963 0.5913 0.128 Uiso 1 1 calc R . .
H27B H -0.1203 0.4482 0.5361 0.128 Uiso 1 1 calc R . .
H27C H -0.1973 0.4384 0.6224 0.128 Uiso 1 1 calc R . .
C28A C 0.1114(8) 0.4751(3) 0.7045(3) 0.0800(17) Uani 1 1 d . . .
H28A H 0.1795 0.4341 0.7115 0.096 Uiso 1 1 calc R . .
H28B H 0.2037 0.5080 0.7245 0.096 Uiso 1 1 calc R . .
O29A O -0.0667(7) 0.4755(2) 0.7485(2) 0.0988(14) Uani 1 1 d . . .
H29A H -0.0566 0.4487 0.7841 0.148 Uiso 1 1 calc R . .
O1B O 0.4945(5) 0.63639(17) 0.67669(17) 0.0660(9) Uani 1 1 d . . .
H1B H 0.3845 0.6475 0.6951 0.099 Uiso 1 1 calc R . .
C2B C 0.5020(7) 0.65572(19) 0.5975(2) 0.0470(10) Uani 1 1 d . . .
H2B H 0.4335 0.6233 0.5643 0.056 Uiso 1 1 calc R . .
C3B C 0.7191(7) 0.6594(2) 0.5761(2) 0.0512(10) Uani 1 1 d . . .
H3B1 H 0.7803 0.6172 0.5813 0.061 Uiso 1 1 calc R . .
H3B2 H 0.7911 0.6878 0.6129 0.061 Uiso 1 1 calc R . .
C4B C 0.7468(6) 0.68308(18) 0.4940(2) 0.0395(9) Uani 1 1 d . . .
C5B C 0.6364(6) 0.74326(17) 0.4727(2) 0.0376(8) Uani 1 1 d . . .
C6B C 0.4190(6) 0.7379(2) 0.4996(2) 0.0474(10) Uani 1 1 d . . .
H6B1 H 0.3523 0.7791 0.4926 0.057 Uiso 1 1 calc R . .
H6B2 H 0.3465 0.7073 0.4660 0.057 Uiso 1 1 calc R . .
C7B C 0.3993(7) 0.7175(2) 0.5842(2) 0.0492(10) Uani 1 1 d . . .
H7B1 H 0.4606 0.7496 0.6190 0.059 Uiso 1 1 calc R . .
H7B2 H 0.2554 0.7138 0.5965 0.059 Uiso 1 1 calc R . .
C8B C 0.7428(8) 0.7988(2) 0.5136(2) 0.0543(11) Uani 1 1 d . . .
H8B1 H 0.7602 0.7895 0.5690 0.081 Uiso 1 1 calc R . .
H8B2 H 0.6612 0.8368 0.5068 0.081 Uiso 1 1 calc R . .
H8B3 H 0.8747 0.8054 0.4910 0.081 Uiso 1 1 calc R . .
C9B C 0.6310(5) 0.75150(16) 0.38346(19) 0.0320(7) Uani 1 1 d . . .
H9B H 0.5386 0.7184 0.3620 0.038 Uiso 1 1 calc R . .
C10B C 0.8362(5) 0.74048(16) 0.3471(2) 0.0345(8) Uani 1 1 d . . .
H10B H 0.9359 0.7697 0.3723 0.041 Uiso 1 1 calc R . .
C11B C 0.9043(6) 0.6733(2) 0.3633(2) 0.0456(9) Uani 1 1 d . . .
H11C H 0.8346 0.6447 0.3262 0.055 Uiso 1 1 calc R . .
H11D H 1.0505 0.6700 0.3549 0.055 Uiso 1 1 calc R . .
C12B C 0.8612(6) 0.65301(19) 0.4449(2) 0.0464(10) Uani 1 1 d . . .
H12B H 0.9218 0.6151 0.4626 0.056 Uiso 1 1 calc R . .
C13B C 0.5468(6) 0.81452(18) 0.3553(2) 0.0442(9) Uani 1 1 d . . .
H13C H 0.4209 0.8237 0.3824 0.053 Uiso 1 1 calc R . .
H13D H 0.6446 0.8481 0.3685 0.053 Uiso 1 1 calc R . .
C14B C 0.5045(6) 0.8145(2) 0.2683(2) 0.0465(10) Uani 1 1 d . . .
H14C H 0.3805 0.7902 0.2565 0.056 Uiso 1 1 calc R . .
H14D H 0.4828 0.8580 0.2501 0.056 Uiso 1 1 calc R . .
C15B C 0.6755(5) 0.78618(17) 0.2267(2) 0.0376(8) Uani 1 1 d . . .
C16B C 0.8234(5) 0.75517(17) 0.2621(2) 0.0360(8) Uani 1 1 d . . .
C17B C 0.9783(6) 0.7347(2) 0.2054(2) 0.0508(11) Uani 1 1 d . . .
H17C H 0.9997 0.6888 0.2083 0.061 Uiso 1 1 calc R . .
H17D H 1.1081 0.7561 0.2161 0.061 Uiso 1 1 calc R . .
C18B C 0.8924(6) 0.7532(2) 0.1266(2) 0.0565(11) Uani 1 1 d . . .
H18C H 0.8609 0.7153 0.0954 0.068 Uiso 1 1 calc R . .
H18D H 0.9911 0.7787 0.0985 0.068 Uiso 1 1 calc R . .
C19B C 0.6992(5) 0.79155(18) 0.1392(2) 0.0390(8) Uani 1 1 d . . .
C20B C 0.7311(7) 0.8606(2) 0.1177(2) 0.0560(11) Uani 1 1 d . . .
H20D H 0.6087 0.8844 0.1279 0.084 Uiso 1 1 calc R . .
H20E H 0.7617 0.8637 0.0626 0.084 Uiso 1 1 calc R . .
H20F H 0.8434 0.8777 0.1490 0.084 Uiso 1 1 calc R . .
C21B C 0.5107(5) 0.76430(18) 0.0962(2) 0.0379(8) Uani 1 1 d . . .
H21B H 0.3941 0.7908 0.1113 0.045 Uiso 1 1 calc R . .
C22B C 0.4651(7) 0.69718(19) 0.1231(3) 0.0538(11) Uani 1 1 d . . .
H22D H 0.3333 0.6842 0.1021 0.081 Uiso 1 1 calc R . .
H22E H 0.4644 0.6960 0.1799 0.081 Uiso 1 1 calc R . .
H22F H 0.5686 0.6686 0.1045 0.081 Uiso 1 1 calc R . .
C23B C 0.5172(6) 0.7664(2) 0.0074(2) 0.0464(9) Uani 1 1 d . . .
H23C H 0.5767 0.8068 -0.0087 0.056 Uiso 1 1 calc R . .
H23D H 0.6051 0.7323 -0.0108 0.056 Uiso 1 1 calc R . .
C24B C 0.3114(6) 0.7596(2) -0.0309(2) 0.0478(10) Uani 1 1 d . . .
H24C H 0.2274 0.7952 -0.0144 0.057 Uiso 1 1 calc R . .
H24D H 0.2492 0.7208 -0.0110 0.057 Uiso 1 1 calc R . .
C25B C 0.3033(6) 0.7569(2) -0.1195(2) 0.0486(10) Uani 1 1 d . . .
H25C H 0.3756 0.7937 -0.1400 0.058 Uiso 1 1 calc R . .
H25D H 0.3746 0.7187 -0.1365 0.058 Uiso 1 1 calc R . .
C26B C 0.0925(6) 0.7562(2) -0.1541(2) 0.0474(9) Uani 1 1 d . . .
H26B H 0.0126 0.7250 -0.1246 0.057 Uiso 1 1 calc R . .
C27B C -0.0104(9) 0.8192(2) -0.1479(3) 0.0705(14) Uani 1 1 d . . .
H27D H -0.0245 0.8301 -0.0931 0.106 Uiso 1 1 calc R . .
H27E H -0.1437 0.8171 -0.1733 0.106 Uiso 1 1 calc R . .
H27F H 0.0704 0.8513 -0.1732 0.106 Uiso 1 1 calc R . .
C28B C 0.0900(8) 0.7357(2) -0.2394(2) 0.0577(11) Uani 1 1 d . . .
H28C H -0.0477 0.7410 -0.2616 0.069 Uiso 1 1 calc R . .
H28D H 0.1804 0.7635 -0.2685 0.069 Uiso 1 1 calc R . .
O29B O 0.1516(5) 0.67169(15) -0.25018(19) 0.0648(9) Uani 1 1 d . . .
H29B H 0.0529 0.6478 -0.2442 0.097 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1A 0.0551(17) 0.078(2) 0.0281(14) 0.0107(13) 0.0071(12) -0.0121(16)
C2A 0.046(2) 0.046(2) 0.0245(17) 0.0047(15) 0.0069(15) -0.0033(17)
C3A 0.037(2) 0.047(2) 0.037(2) 0.0064(16) 0.0078(16) -0.0103(17)
C4A 0.0322(18) 0.0336(18) 0.0337(19) 0.0051(15) 0.0057(15) 0.0018(15)
C5A 0.0312(17) 0.0346(17) 0.0263(17) 0.0011(14) 0.0048(13) -0.0042(14)
C6A 0.0327(19) 0.049(2) 0.0258(18) 0.0035(15) 0.0028(14) -0.0025(16)
C7A 0.042(2) 0.060(2) 0.0275(19) 0.0033(17) 0.0006(16) -0.0010(19)
C8A 0.052(2) 0.039(2) 0.0336(19) -0.0030(16) 0.0128(17) -0.0035(18)
C9A 0.0296(16) 0.0314(17) 0.0247(16) -0.0003(13) 0.0047(13) -0.0013(14)
C10A 0.0276(16) 0.0364(18) 0.0307(18) 0.0008(14) 0.0025(13) 0.0024(14)
C11A 0.039(2) 0.049(2) 0.034(2) 0.0059(16) -0.0060(16) -0.0077(17)
C12A 0.0357(19) 0.039(2) 0.042(2) 0.0082(16) 0.0008(16) -0.0109(16)
C13A 0.0360(19) 0.051(2) 0.0283(19) 0.0005(16) 0.0027(15) -0.0098(17)
C14A 0.0323(19) 0.062(2) 0.0282(19) 0.0045(17) 0.0039(14) -0.0103(17)
C15A 0.0326(18) 0.043(2) 0.0280(18) 0.0033(14) 0.0028(14) 0.0052(15)
C16A 0.0294(18) 0.0403(19) 0.0307(18) 0.0016(15) 0.0012(14) 0.0050(15)
C17A 0.0316(19) 0.065(3) 0.034(2) 0.0079(18) -0.0007(15) 0.0031(18)
C18A 0.033(2) 0.096(3) 0.033(2) 0.008(2) -0.0009(16) 0.006(2)
C19A 0.0310(18) 0.050(2) 0.0262(17) 0.0052(15) 0.0067(14) 0.0044(16)
C20A 0.090(3) 0.051(3) 0.039(2) 0.0099(19) 0.017(2) 0.024(2)
C21A 0.0284(16) 0.0396(19) 0.0279(17) 0.0033(14) -0.0006(13) 0.0008(15)
C22A 0.056(2) 0.049(2) 0.037(2) 0.0015(17) 0.0002(18) 0.0067(19)
C23A 0.0358(19) 0.046(2) 0.0302(18) 0.0001(15) -0.0001(14) 0.0035(17)
C24A 0.041(2) 0.071(3) 0.0300(19) 0.0055(19) 0.0062(16) 0.012(2)
C25A 0.048(2) 0.040(2) 0.0300(19) -0.0008(15) 0.0018(15) 0.0043(17)
C26A 0.063(3) 0.056(2) 0.034(2) 0.0073(18) 0.0139(18) 0.012(2)
C27A 0.050(3) 0.142(6) 0.064(3) -0.011(3) 0.016(2) -0.014(3)
C28A 0.084(4) 0.125(5) 0.033(2) -0.007(3) 0.023(2) -0.002(3)
O29A 0.134(4) 0.105(3) 0.060(2) 0.006(2) 0.048(2) 0.013(3)
O1B 0.079(2) 0.084(2) 0.0358(16) 0.0250(15) 0.0092(15) 0.0118(19)
C2B 0.063(3) 0.048(2) 0.030(2) 0.0081(16) -0.0009(18) -0.0041(19)
C3B 0.058(3) 0.056(3) 0.039(2) 0.0064(18) -0.0021(19) 0.014(2)
C4B 0.042(2) 0.042(2) 0.035(2) 0.0056(16) -0.0046(16) 0.0003(17)
C5B 0.048(2) 0.0341(19) 0.0308(19) -0.0031(14) 0.0041(16) 0.0014(16)
C6B 0.046(2) 0.055(2) 0.042(2) 0.0115(18) 0.0112(18) 0.0127(19)
C7B 0.057(2) 0.054(2) 0.037(2) 0.0102(18) 0.0132(18) 0.008(2)
C8B 0.084(3) 0.046(2) 0.033(2) -0.0113(17) 0.007(2) -0.014(2)
C9B 0.0360(18) 0.0290(17) 0.0310(18) -0.0010(14) 0.0039(14) 0.0011(15)
C10B 0.0335(18) 0.0383(19) 0.0316(19) -0.0062(14) -0.0012(14) -0.0028(15)
C11B 0.043(2) 0.051(2) 0.044(2) -0.0052(18) 0.0033(17) 0.0123(18)
C12B 0.048(2) 0.045(2) 0.046(2) 0.0052(17) -0.0039(18) 0.0154(18)
C13B 0.060(2) 0.038(2) 0.035(2) 0.0042(16) 0.0114(18) 0.0119(18)
C14B 0.053(2) 0.051(2) 0.035(2) 0.0050(17) 0.0089(18) 0.0168(19)
C15B 0.041(2) 0.0388(19) 0.0331(19) 0.0014(15) 0.0037(16) -0.0050(17)
C16B 0.0348(18) 0.0373(19) 0.036(2) -0.0051(15) 0.0047(15) -0.0077(16)
C17B 0.036(2) 0.073(3) 0.043(2) -0.015(2) 0.0064(17) -0.0036(19)
C18B 0.046(2) 0.082(3) 0.043(2) 0.006(2) 0.0178(18) 0.007(2)
C19B 0.040(2) 0.044(2) 0.0332(19) 0.0060(16) 0.0085(16) -0.0048(17)
C20B 0.070(3) 0.059(3) 0.039(2) 0.0082(19) -0.002(2) -0.021(2)
C21B 0.0403(19) 0.040(2) 0.033(2) -0.0014(15) 0.0090(15) -0.0049(17)
C22B 0.065(3) 0.043(2) 0.054(3) -0.0041(19) 0.012(2) -0.006(2)
C23B 0.047(2) 0.059(2) 0.034(2) -0.0054(18) 0.0110(16) -0.007(2)
C24B 0.047(2) 0.063(3) 0.034(2) 0.0003(18) 0.0112(17) -0.004(2)
C25B 0.057(2) 0.053(2) 0.036(2) -0.0030(18) 0.0106(18) -0.005(2)
C26B 0.053(2) 0.053(2) 0.036(2) 0.0024(18) 0.0037(17) -0.008(2)
C27B 0.079(3) 0.062(3) 0.070(3) 0.000(2) -0.005(3) 0.011(3)
C28B 0.078(3) 0.057(3) 0.039(2) 0.0027(19) 0.004(2) -0.011(2)
O29B 0.077(2) 0.062(2) 0.0571(19) -0.0071(16) 0.0190(17) -0.0212(17)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A C2A 1.441(4) . ?
O1A H1A 0.8400 . ?
C2A C7A 1.502(5) . ?
C2A C3A 1.521(5) . ?
C2A H2A 1.0000 . ?
C3A C4A 1.506(5) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C12A 1.313(5) . ?
C4A C5A 1.526(5) . ?
C5A C6A 1.533(5) . ?
C5A C8A 1.544(5) . ?
C5A C9A 1.552(4) . ?
C6A C7A 1.536(5) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A C13A 1.533(5) . ?
C9A C10A 1.534(5) . ?
C9A H9A 1.0000 . ?
C10A C16A 1.488(5) . ?
C10A C11A 1.528(5) . ?
C10A H10A 1.0000 . ?
C11A C12A 1.495(5) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.533(5) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.498(5) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.316(5) . ?
C15A C19A 1.530(5) . ?
C16A C17A 1.508(5) . ?
C17A C18A 1.510(5) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.549(5) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.531(6) . ?
C19A C21A 1.545(5) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C23A 1.531(5) . ?
C21A C22A 1.531(6) . ?
C21A H21A 1.0000 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.512(5) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.500(5) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.528(5) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.505(8) . ?
C26A C28A 1.507(6) . ?
C26A H26A 1.0000 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A O29A 1.425(6) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
O29A H29A 0.8400 . ?
O1B C2B 1.428(5) . ?
O1B H1B 0.8400 . ?
C2B C7B 1.499(6) . ?
C2B C3B 1.503(6) . ?
C2B H2B 1.0000 . ?
C3B C4B 1.519(5) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C12B 1.321(6) . ?
C4B C5B 1.519(5) . ?
C5B C6B 1.536(5) . ?
C5B C8B 1.541(5) . ?
C5B C9B 1.548(5) . ?
C6B C7B 1.531(5) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B C13B 1.530(5) . ?
C9B C10B 1.536(5) . ?
C9B H9B 1.0000 . ?
C10B C16B 1.500(5) . ?
C10B C11B 1.525(5) . ?
C10B H10B 1.0000 . ?
C11B C12B 1.507(6) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.519(5) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.488(5) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.321(5) . ?
C15B C19B 1.526(5) . ?
C16B C17B 1.505(5) . ?
C17B C18B 1.512(6) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.545(6) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.534(6) . ?
C19B C21B 1.552(5) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C23B 1.535(5) . ?
C21B C22B 1.537(5) . ?
C21B H21B 1.0000 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.511(6) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.530(5) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.509(6) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.514(7) . ?
C26B C28B 1.535(6) . ?
C26B H26B 1.0000 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B O29B 1.437(6) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
O29B H29B 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A O1A H1A 109.5 . . ?
O1A C2A C7A 111.3(3) . . ?
O1A C2A C3A 106.5(3) . . ?
C7A C2A C3A 111.4(3) . . ?
O1A C2A H2A 109.2 . . ?
C7A C2A H2A 109.2 . . ?
C3A C2A H2A 109.2 . . ?
C4A C3A C2A 112.4(3) . . ?
C4A C3A H3A1 109.1 . . ?
C2A C3A H3A1 109.1 . . ?
C4A C3A H3A2 109.1 . . ?
C2A C3A H3A2 109.1 . . ?
H3A1 C3A H3A2 107.9 . . ?
C12A C4A C3A 121.0(3) . . ?
C12A C4A C5A 123.9(3) . . ?
C3A C4A C5A 115.1(3) . . ?
C4A C5A C6A 107.8(3) . . ?
C4A C5A C8A 109.3(3) . . ?
C6A C5A C8A 110.7(3) . . ?
C4A C5A C9A 109.4(3) . . ?
C6A C5A C9A 109.0(3) . . ?
C8A C5A C9A 110.7(3) . . ?
C5A C6A C7A 113.6(3) . . ?
C5A C6A H6A1 108.9 . . ?
C7A C6A H6A1 108.9 . . ?
C5A C6A H6A2 108.9 . . ?
C7A C6A H6A2 108.9 . . ?
H6A1 C6A H6A2 107.7 . . ?
C2A C7A C6A 111.3(3) . . ?
C2A C7A H7A1 109.4 . . ?
C6A C7A H7A1 109.4 . . ?
C2A C7A H7A2 109.4 . . ?
C6A C7A H7A2 109.4 . . ?
H7A1 C7A H7A2 108.0 . . ?
C5A C8A H8A1 109.5 . . ?
C5A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C5A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C13A C9A C10A 110.2(3) . . ?
C13A C9A C5A 115.3(3) . . ?
C10A C9A C5A 111.3(2) . . ?
C13A C9A H9A 106.5 . . ?
C10A C9A H9A 106.5 . . ?
C5A C9A H9A 106.5 . . ?
C16A C10A C11A 112.5(3) . . ?
C16A C10A C9A 111.5(3) . . ?
C11A C10A C9A 108.5(3) . . ?
C16A C10A H10A 108.1 . . ?
C11A C10A H10A 108.1 . . ?
C9A C10A H10A 108.1 . . ?
C12A C11A C10A 110.6(3) . . ?
C12A C11A H11A 109.5 . . ?
C10A C11A H11A 109.5 . . ?
C12A C11A H11B 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 108.1 . . ?
C4A C12A C11A 124.8(3) . . ?
C4A C12A H12A 117.6 . . ?
C11A C12A H12A 117.6 . . ?
C14A C13A C9A 110.8(3) . . ?
C14A C13A H13A 109.5 . . ?
C9A C13A H13A 109.5 . . ?
C14A C13A H13B 109.5 . . ?
C9A C13A H13B 109.5 . . ?
H13A C13A H13B 108.1 . . ?
C15A C14A C13A 110.5(3) . . ?
C15A C14A H14A 109.6 . . ?
C13A C14A H14A 109.6 . . ?
C15A C14A H14B 109.6 . . ?
C13A C14A H14B 109.6 . . ?
H14A C14A H14B 108.1 . . ?
C16A C15A C14A 122.6(3) . . ?
C16A C15A C19A 113.1(3) . . ?
C14A C15A C19A 124.1(3) . . ?
C15A C16A C10A 125.9(3) . . ?
C15A C16A C17A 111.5(3) . . ?
C10A C16A C17A 122.6(3) . . ?
C16A C17A C18A 104.6(3) . . ?
C16A C17A H17A 110.8 . . ?
C18A C17A H17A 110.8 . . ?
C16A C17A H17B 110.8 . . ?
C18A C17A H17B 110.8 . . ?
H17A C17A H17B 108.9 . . ?
C17A C18A C19A 107.6(3) . . ?
C17A C18A H18A 110.2 . . ?
C19A C18A H18A 110.2 . . ?
C17A C18A H18B 110.2 . . ?
C19A C18A H18B 110.2 . . ?
H18A C18A H18B 108.5 . . ?
C15A C19A C20A 108.4(3) . . ?
C15A C19A C21A 113.8(3) . . ?
C20A C19A C21A 110.1(3) . . ?
C15A C19A C18A 101.8(3) . . ?
C20A C19A C18A 111.2(4) . . ?
C21A C19A C18A 111.3(3) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C23A C21A C22A 110.3(3) . . ?
C23A C21A C19A 113.1(3) . . ?
C22A C21A C19A 112.9(3) . . ?
C23A C21A H21A 106.7 . . ?
C22A C21A H21A 106.7 . . ?
C19A C21A H21A 106.7 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A C21A 113.7(3) . . ?
C24A C23A H23A 108.8 . . ?
C21A C23A H23A 108.8 . . ?
C24A C23A H23B 108.8 . . ?
C21A C23A H23B 108.8 . . ?
H23A C23A H23B 107.7 . . ?
C25A C24A C23A 114.5(3) . . ?
C25A C24A H24A 108.6 . . ?
C23A C24A H24A 108.6 . . ?
C25A C24A H24B 108.6 . . ?
C23A C24A H24B 108.6 . . ?
H24A C24A H24B 107.6 . . ?
C24A C25A C26A 116.3(3) . . ?
C24A C25A H25A 108.2 . . ?
C26A C25A H25A 108.2 . . ?
C24A C25A H25B 108.2 . . ?
C26A C25A H25B 108.2 . . ?
H25A C25A H25B 107.4 . . ?
C27A C26A C28A 109.0(4) . . ?
C27A C26A C25A 113.4(4) . . ?
C28A C26A C25A 108.9(4) . . ?
C27A C26A H26A 108.5 . . ?
C28A C26A H26A 108.5 . . ?
C25A C26A H26A 108.5 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
O29A C28A C26A 112.9(5) . . ?
O29A C28A H28A 109.0 . . ?
C26A C28A H28A 109.0 . . ?
O29A C28A H28B 109.0 . . ?
C26A C28A H28B 109.0 . . ?
H28A C28A H28B 107.8 . . ?
C28A O29A H29A 109.5 . . ?
C2B O1B H1B 109.5 . . ?
O1B C2B C7B 111.9(3) . . ?
O1B C2B C3B 108.0(3) . . ?
C7B C2B C3B 110.7(3) . . ?
O1B C2B H2B 108.7 . . ?
C7B C2B H2B 108.7 . . ?
C3B C2B H2B 108.7 . . ?
C2B C3B C4B 112.9(3) . . ?
C2B C3B H3B1 109.0 . . ?
C4B C3B H3B1 109.0 . . ?
C2B C3B H3B2 109.0 . . ?
C4B C3B H3B2 109.0 . . ?
H3B1 C3B H3B2 107.8 . . ?
C12B C4B C3B 121.6(4) . . ?
C12B C4B C5B 122.5(3) . . ?
C3B C4B C5B 115.9(3) . . ?
C4B C5B C6B 108.5(3) . . ?
C4B C5B C8B 108.9(3) . . ?
C6B C5B C8B 110.1(3) . . ?
C4B C5B C9B 109.6(3) . . ?
C6B C5B C9B 108.3(3) . . ?
C8B C5B C9B 111.5(3) . . ?
C7B C6B C5B 114.6(3) . . ?
C7B C6B H6B1 108.6 . . ?
C5B C6B H6B1 108.6 . . ?
C7B C6B H6B2 108.6 . . ?
C5B C6B H6B2 108.6 . . ?
H6B1 C6B H6B2 107.6 . . ?
C2B C7B C6B 110.1(3) . . ?
C2B C7B H7B1 109.6 . . ?
C6B C7B H7B1 109.6 . . ?
C2B C7B H7B2 109.6 . . ?
C6B C7B H7B2 109.6 . . ?
H7B1 C7B H7B2 108.1 . . ?
C5B C8B H8B1 109.5 . . ?
C5B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C5B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C13B C9B C10B 109.1(3) . . ?
C13B C9B C5B 114.4(3) . . ?
C10B C9B C5B 113.1(3) . . ?
C13B C9B H9B 106.6 . . ?
C10B C9B H9B 106.6 . . ?
C5B C9B H9B 106.6 . . ?
C16B C10B C11B 112.5(3) . . ?
C16B C10B C9B 109.9(3) . . ?
C11B C10B C9B 109.4(3) . . ?
C16B C10B H10B 108.3 . . ?
C11B C10B H10B 108.3 . . ?
C9B C10B H10B 108.3 . . ?
C12B C11B C10B 112.1(3) . . ?
C12B C11B H11C 109.2 . . ?
C10B C11B H11C 109.2 . . ?
C12B C11B H11D 109.2 . . ?
C10B C11B H11D 109.2 . . ?
H11C C11B H11D 107.9 . . ?
C4B C12B C11B 126.0(3) . . ?
C4B C12B H12B 117.0 . . ?
C11B C12B H12B 117.0 . . ?
C14B C13B C9B 111.7(3) . . ?
C14B C13B H13C 109.3 . . ?
C9B C13B H13C 109.3 . . ?
C14B C13B H13D 109.3 . . ?
C9B C13B H13D 109.3 . . ?
H13C C13B H13D 107.9 . . ?
C15B C14B C13B 110.7(3) . . ?
C15B C14B H14C 109.5 . . ?
C13B C14B H14C 109.5 . . ?
C15B C14B H14D 109.5 . . ?
C13B C14B H14D 109.5 . . ?
H14C C14B H14D 108.1 . . ?
C16B C15B C14B 123.4(3) . . ?
C16B C15B C19B 113.5(3) . . ?
C14B C15B C19B 123.2(3) . . ?
C15B C16B C10B 125.3(3) . . ?
C15B C16B C17B 111.1(3) . . ?
C10B C16B C17B 123.6(3) . . ?
C16B C17B C18B 105.0(3) . . ?
C16B C17B H17C 110.7 . . ?
C18B C17B H17C 110.7 . . ?
C16B C17B H17D 110.7 . . ?
C18B C17B H17D 110.7 . . ?
H17C C17B H17D 108.8 . . ?
C17B C18B C19B 107.9(3) . . ?
C17B C18B H18C 110.1 . . ?
C19B C18B H18C 110.1 . . ?
C17B C18B H18D 110.1 . . ?
C19B C18B H18D 110.1 . . ?
H18C C18B H18D 108.4 . . ?
C15B C19B C20B 109.2(3) . . ?
C15B C19B C18B 102.0(3) . . ?
C20B C19B C18B 110.6(3) . . ?
C15B C19B C21B 109.9(3) . . ?
C20B C19B C21B 111.0(3) . . ?
C18B C19B C21B 113.5(3) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C23B C21B C22B 109.9(3) . . ?
C23B C21B C19B 114.9(3) . . ?
C22B C21B C19B 111.5(3) . . ?
C23B C21B H21B 106.7 . . ?
C22B C21B H21B 106.7 . . ?
C19B C21B H21B 106.7 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B C21B 112.5(3) . . ?
C24B C23B H23C 109.1 . . ?
C21B C23B H23C 109.1 . . ?
C24B C23B H23D 109.1 . . ?
C21B C23B H23D 109.1 . . ?
H23C C23B H23D 107.8 . . ?
C23B C24B C25B 116.5(3) . . ?
C23B C24B H24C 108.2 . . ?
C25B C24B H24C 108.2 . . ?
C23B C24B H24D 108.2 . . ?
C25B C24B H24D 108.2 . . ?
H24C C24B H24D 107.3 . . ?
C26B C25B C24B 113.7(3) . . ?
C26B C25B H25C 108.8 . . ?
C24B C25B H25C 108.8 . . ?
C26B C25B H25D 108.8 . . ?
C24B C25B H25D 108.8 . . ?
H25C C25B H25D 107.7 . . ?
C25B C26B C27B 112.4(4) . . ?
C25B C26B C28B 111.5(3) . . ?
C27B C26B C28B 109.2(4) . . ?
C25B C26B H26B 107.9 . . ?
C27B C26B H26B 107.9 . . ?
C28B C26B H26B 107.9 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O29B C28B C26B 113.5(4) . . ?
O29B C28B H28C 108.9 . . ?
C26B C28B H28C 108.9 . . ?
O29B C28B H28D 108.9 . . ?
C26B C28B H28D 108.9 . . ?
H28C C28B H28D 107.7 . . ?
C28B O29B H29B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C2A C3A C4A -173.6(3) . . . . ?
C7A C2A C3A C4A -52.1(4) . . . . ?
C2A C3A C4A C12A -127.0(4) . . . . ?
C2A C3A C4A C5A 53.1(4) . . . . ?
C12A C4A C5A C6A 127.7(4) . . . . ?
C3A C4A C5A C6A -52.3(4) . . . . ?
C12A C4A C5A C8A -111.9(4) . . . . ?
C3A C4A C5A C8A 68.1(4) . . . . ?
C12A C4A C5A C9A 9.4(5) . . . . ?
C3A C4A C5A C9A -170.6(3) . . . . ?
C4A C5A C6A C7A 53.4(4) . . . . ?
C8A C5A C6A C7A -66.0(4) . . . . ?
C9A C5A C6A C7A 172.0(3) . . . . ?
O1A C2A C7A C6A 172.2(3) . . . . ?
C3A C2A C7A C6A 53.5(4) . . . . ?
C5A C6A C7A C2A -56.3(4) . . . . ?
C4A C5A C9A C13A -170.3(3) . . . . ?
C6A C5A C9A C13A 72.1(4) . . . . ?
C8A C5A C9A C13A -49.9(4) . . . . ?
C4A C5A C9A C10A -43.9(4) . . . . ?
C6A C5A C9A C10A -161.5(3) . . . . ?
C8A C5A C9A C10A 76.5(3) . . . . ?
C13A C9A C10A C16A -40.9(4) . . . . ?
C5A C9A C10A C16A -170.1(3) . . . . ?
C13A C9A C10A C11A -165.4(3) . . . . ?
C5A C9A C10A C11A 65.4(3) . . . . ?
C16A C10A C11A C12A -173.0(3) . . . . ?
C9A C10A C11A C12A -49.2(4) . . . . ?
C3A C4A C12A C11A -175.2(4) . . . . ?
C5A C4A C12A C11A 4.8(6) . . . . ?
C10A C11A C12A C4A 16.0(5) . . . . ?
C10A C9A C13A C14A 62.0(4) . . . . ?
C5A C9A C13A C14A -171.1(3) . . . . ?
C9A C13A C14A C15A -48.5(4) . . . . ?
C13A C14A C15A C16A 16.9(5) . . . . ?
C13A C14A C15A C19A -158.1(3) . . . . ?
C14A C15A C16A C10A 2.8(6) . . . . ?
C19A C15A C16A C10A 178.4(3) . . . . ?
C14A C15A C16A C17A -174.5(4) . . . . ?
C19A C15A C16A C17A 1.0(4) . . . . ?
C11A C10A C16A C15A 131.9(4) . . . . ?
C9A C10A C16A C15A 9.7(5) . . . . ?
C11A C10A C16A C17A -51.0(4) . . . . ?
C9A C10A C16A C17A -173.2(3) . . . . ?
C15A C16A C17A C18A -8.5(5) . . . . ?
C10A C16A C17A C18A 174.1(4) . . . . ?
C16A C17A C18A C19A 12.3(5) . . . . ?
C16A C15A C19A C20A -110.7(4) . . . . ?
C14A C15A C19A C20A 64.7(5) . . . . ?
C16A C15A C19A C21A 126.4(3) . . . . ?
C14A C15A C19A C21A -58.1(5) . . . . ?
C16A C15A C19A C18A 6.6(4) . . . . ?
C14A C15A C19A C18A -177.9(4) . . . . ?
C17A C18A C19A C15A -11.5(4) . . . . ?
C17A C18A C19A C20A 103.8(4) . . . . ?
C17A C18A C19A C21A -133.1(4) . . . . ?
C15A C19A C21A C23A -171.2(3) . . . . ?
C20A C19A C21A C23A 66.9(4) . . . . ?
C18A C19A C21A C23A -56.9(4) . . . . ?
C15A C19A C21A C22A -45.0(4) . . . . ?
C20A C19A C21A C22A -167.0(3) . . . . ?
C18A C19A C21A C22A 69.3(4) . . . . ?
C22A C21A C23A C24A 77.3(4) . . . . ?
C19A C21A C23A C24A -155.2(3) . . . . ?
C21A C23A C24A C25A 176.1(3) . . . . ?
C23A C24A C25A C26A -174.1(4) . . . . ?
C24A C25A C26A C27A 58.7(5) . . . . ?
C24A C25A C26A C28A -179.8(4) . . . . ?
C27A C26A C28A O29A -55.4(6) . . . . ?
C25A C26A C28A O29A -179.6(4) . . . . ?
O1B C2B C3B C4B -176.9(3) . . . . ?
C7B C2B C3B C4B -54.1(5) . . . . ?
C2B C3B C4B C12B -129.9(4) . . . . ?
C2B C3B C4B C5B 50.5(5) . . . . ?
C12B C4B C5B C6B 133.7(4) . . . . ?
C3B C4B C5B C6B -46.7(4) . . . . ?
C12B C4B C5B C8B -106.5(4) . . . . ?
C3B C4B C5B C8B 73.1(4) . . . . ?
C12B C4B C5B C9B 15.7(5) . . . . ?
C3B C4B C5B C9B -164.7(3) . . . . ?
C4B C5B C6B C7B 50.5(4) . . . . ?
C8B C5B C6B C7B -68.6(4) . . . . ?
C9B C5B C6B C7B 169.3(3) . . . . ?
O1B C2B C7B C6B 177.4(4) . . . . ?
C3B C2B C7B C6B 57.0(5) . . . . ?
C5B C6B C7B C2B -57.4(5) . . . . ?
C4B C5B C9B C13B -172.7(3) . . . . ?
C6B C5B C9B C13B 69.2(4) . . . . ?
C8B C5B C9B C13B -52.1(4) . . . . ?
C4B C5B C9B C10B -47.0(4) . . . . ?
C6B C5B C9B C10B -165.2(3) . . . . ?
C8B C5B C9B C10B 73.6(4) . . . . ?
C13B C9B C10B C16B -46.2(4) . . . . ?
C5B C9B C10B C16B -174.7(3) . . . . ?
C13B C9B C10B C11B -170.2(3) . . . . ?
C5B C9B C10B C11B 61.3(4) . . . . ?
C16B C10B C11B C12B -163.7(3) . . . . ?
C9B C10B C11B C12B -41.3(4) . . . . ?
C3B C4B C12B C11B -177.9(4) . . . . ?
C5B C4B C12B C11B 1.7(6) . . . . ?
C10B C11B C12B C4B 11.8(6) . . . . ?
C10B C9B C13B C14B 64.3(4) . . . . ?
C5B C9B C13B C14B -168.0(3) . . . . ?
C9B C13B C14B C15B -45.4(5) . . . . ?
C13B C14B C15B C16B 11.8(5) . . . . ?
C13B C14B C15B C19B -166.8(3) . . . . ?
C14B C15B C16B C10B 3.8(6) . . . . ?
C19B C15B C16B C10B -177.5(3) . . . . ?
C14B C15B C16B C17B -177.5(4) . . . . ?
C19B C15B C16B C17B 1.2(5) . . . . ?
C11B C10B C16B C15B 136.5(4) . . . . ?
C9B C10B C16B C15B 14.3(5) . . . . ?
C11B C10B C16B C17B -42.1(5) . . . . ?
C9B C10B C16B C17B -164.2(3) . . . . ?
C15B C16B C17B C18B -5.0(5) . . . . ?
C10B C16B C17B C18B 173.7(3) . . . . ?
C16B C17B C18B C19B 6.7(5) . . . . ?
C16B C15B C19B C20B -114.1(4) . . . . ?
C14B C15B C19B C20B 64.6(5) . . . . ?
C16B C15B C19B C18B 3.0(4) . . . . ?
C14B C15B C19B C18B -178.3(4) . . . . ?
C16B C15B C19B C21B 123.8(3) . . . . ?
C14B C15B C19B C21B -57.5(5) . . . . ?
C17B C18B C19B C15B -5.9(4) . . . . ?
C17B C18B C19B C20B 110.2(4) . . . . ?
C17B C18B C19B C21B -124.2(4) . . . . ?
C15B C19B C21B C23B -179.5(3) . . . . ?
C20B C19B C21B C23B 59.5(4) . . . . ?
C18B C19B C21B C23B -65.9(4) . . . . ?
C15B C19B C21B C22B -53.5(4) . . . . ?
C20B C19B C21B C22B -174.5(3) . . . . ?
C18B C19B C21B C22B 60.1(4) . . . . ?
C22B C21B C23B C24B 71.7(4) . . . . ?
C19B C21B C23B C24B -161.5(3) . . . . ?
C21B C23B C24B C25B -176.2(4) . . . . ?
C23B C24B C25B C26B -174.5(4) . . . . ?
C24B C25B C26B C27B 72.6(5) . . . . ?
C24B C25B C26B C28B -164.5(4) . . . . ?
C25B C26B C28B O29B 65.7(5) . . . . ?
C27B C26B C28B O29B -169.5(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1A H1A O1B 0.84 1.85 2.690(4) 174.2 1_554
O1B H1B O29B 0.84 1.91 2.743(5) 172.5 1_556
O29B H29B O1A 0.84 1.92 2.756(4) 171.1 1_455

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.044