data_2203261
loop_
_publ_author_name
'Alcock, Nathaniel W.'
'Sanders, Karen J.'
'Rodger, Alison'
_publ_section_title
;
Potential injectable contraceptive steroids: testosterone buciclate
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            o348
_journal_page_last             o349
_journal_volume                60
_journal_year                  2004
_chemical_formula_iupac        'C30 H46 O3'
_chemical_formula_moiety       'C30 H46 O3'
_chemical_formula_sum          'C30 H46 O3'
_chemical_formula_weight       454.67
_chemical_melting_point        ?
_chemical_name_common          ?
_chemical_name_systematic
;
 ?
;
_symmetry_cell_setting         Orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary   direct
_atom_sites_solution_secondary difmap
_audit_creation_method         SHELXL-97
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00
_cell_formula_units_Z          4
_cell_length_a                 6.2987(13)
_cell_length_b                 10.500(2)
_cell_length_c                 39.680(8)
_cell_measurement_reflns_used  4739
_cell_measurement_temperature  180(2)
_cell_measurement_theta_max    15
_cell_measurement_theta_min    3
_cell_volume                   2624.2(9)
_computing_cell_refinement     'SAINT (Siemens, 1995)'
_computing_data_collection     'SMART (Siemens, 1994)'
_computing_data_reduction      SAINT
_computing_molecular_graphics  'SHELXTL (Sheldrick, 1997)'
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution  'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature    180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Siemens SMART'
_diffrn_measurement_method     \w
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source       'fine-focus sealed tube'
_diffrn_radiation_type         MoK\a
_diffrn_radiation_wavelength   0.71073
_diffrn_reflns_av_R_equivalents 0.1240
_diffrn_reflns_av_sigmaI/netI  0.1091
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_l_max     47
_diffrn_reflns_limit_l_min     -44
_diffrn_reflns_number          12882
_diffrn_reflns_theta_full      25.00
_diffrn_reflns_theta_max       25.00
_diffrn_reflns_theta_min       2.01
_diffrn_standards_decay_%      nil
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number       ?
_exptl_absorpt_coefficient_mu  0.072
_exptl_absorpt_correction_T_max 0.96
_exptl_absorpt_correction_T_min 0.77
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour          colourless
_exptl_crystal_density_diffrn  1.151
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     plate
_exptl_crystal_F_000           1000
_exptl_crystal_size_max        0.48
_exptl_crystal_size_mid        0.20
_exptl_crystal_size_min        0.04
_refine_diff_density_max       0.236
_refine_diff_density_min       -0.208
_refine_ls_extinction_coef     ?
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_ref 1.054
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   298
_refine_ls_number_reflns       2707
_refine_ls_number_restraints   0
_refine_ls_restrained_S_all    1.054
_refine_ls_R_factor_all        0.1263
_refine_ls_R_factor_gt         0.0731
_refine_ls_shift/su_max        0.012
_refine_ls_shift/su_mean       0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0715P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.1421
_refine_ls_wR_factor_ref       0.1624
_reflns_number_gt              1700
_reflns_number_total           2707
_reflns_threshold_expression   I>2\s(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_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
_atom_site_type_symbol
O1 0.0201(7) -0.0784(5) 1.02084(9) 0.0639(14) Uani d . 1 . . O
O2 0.3125(5) 0.0327(3) 0.75502(8) 0.0357(9) Uani d . 1 . . O
O3 0.5268(7) 0.1943(4) 0.74176(9) 0.0580(13) Uani d . 1 . . O
C1 0.1796(8) -0.1667(6) 0.93768(12) 0.0431(17) Uani d . 1 . . C
H1A 0.2453 -0.2419 0.9268 0.052 Uiso calc R 1 . . H
H1B 0.2893 -0.0994 0.9392 0.052 Uiso calc R 1 . . H
C2 0.1124(10) -0.2028(7) 0.97275(12) 0.058(2) Uani d . 1 . . C
H2A 0.0117 -0.2750 0.9716 0.069 Uiso calc R 1 . . H
H2B 0.2382 -0.2307 0.9857 0.069 Uiso calc R 1 . . H
C3 0.0085(9) -0.0925(6) 0.99055(13) 0.0424(15) Uani d . 1 . . C
C4 -0.1254(9) -0.0123(6) 0.96882(12) 0.0381(15) Uani d . 1 . . C
H4A -0.2075 0.0527 0.9792 0.046 Uiso calc R 1 . . H
C5 -0.1384(8) -0.0253(5) 0.93561(12) 0.0306(13) Uani d . 1 . . C
C6 -0.2954(9) 0.0519(6) 0.91553(12) 0.0400(15) Uani d . 1 . . C
H6A -0.3599 0.1170 0.9304 0.048 Uiso calc R 1 . . H
H6B -0.4104 -0.0048 0.9075 0.048 Uiso calc R 1 . . H
C7 -0.1947(8) 0.1178(5) 0.88532(12) 0.0342(14) Uani d . 1 . . C
H7A -0.3069 0.1599 0.8718 0.041 Uiso calc R 1 . . H
H7B -0.0957 0.1845 0.8933 0.041 Uiso calc R 1 . . H
C8 -0.0750(7) 0.0241(5) 0.86319(10) 0.0257(12) Uani d . 1 . . C
H8A -0.1784 -0.0388 0.8538 0.031 Uiso calc R 1 . . H
C9 0.0913(7) -0.0480(5) 0.88427(11) 0.0262(12) Uani d . 1 . . C
H9A 0.1896 0.0182 0.8934 0.031 Uiso calc R 1 . . H
C10 -0.0017(8) -0.1189(5) 0.91541(11) 0.0300(13) Uani d . 1 . . C
C11 0.2288(8) -0.1358(5) 0.86198(11) 0.0310(14) Uani d . 1 . . C
H11A 0.3442 -0.1724 0.8759 0.037 Uiso calc R 1 . . H
H11B 0.1401 -0.2072 0.8538 0.037 Uiso calc R 1 . . H
C12 0.3261(8) -0.0677(5) 0.83186(11) 0.0333(14) Uani d . 1 . . C
H12A 0.4009 -0.1305 0.8175 0.040 Uiso calc R 1 . . H
H12B 0.4320 -0.0050 0.8399 0.040 Uiso calc R 1 . . H
C13 0.1584(7) 0.0005(5) 0.81099(11) 0.0256(12) Uani d . 1 . . C
C14 0.0345(8) 0.0912(5) 0.83422(10) 0.0267(12) Uani d . 1 . . C
H14A 0.1429 0.1484 0.8447 0.032 Uiso calc R 1 . . H
C15 -0.0890(9) 0.1735(6) 0.80980(12) 0.0441(16) Uani d . 1 . . C
H15A -0.1189 0.2580 0.8198 0.053 Uiso calc R 1 . . H
H15B -0.2253 0.1325 0.8037 0.053 Uiso calc R 1 . . H
C16 0.0548(9) 0.1869(6) 0.77847(11) 0.0379(15) Uani d . 1 . . C
H16A -0.0223 0.1616 0.7578 0.045 Uiso calc R 1 . . H
H16B 0.1049 0.2757 0.7759 0.045 Uiso calc R 1 . . H
C17 0.2419(8) 0.0966(5) 0.78522(11) 0.0293(13) Uani d . 1 . . C
H17A 0.3625 0.1456 0.7952 0.035 Uiso calc R 1 . . H
C18 -0.1431(10) -0.2323(6) 0.90492(13) 0.0479(16) Uani d . 1 . . C
H18A -0.1980 -0.2748 0.9251 0.072 Uiso calc R 1 . . H
H18B -0.0591 -0.2929 0.8917 0.072 Uiso calc R 1 . . H
H18C -0.2621 -0.2013 0.8913 0.072 Uiso calc R 1 . . H
C19 0.0159(9) -0.0976(5) 0.79310(11) 0.0364(14) Uani d . 1 . . C
H19A 0.1036 -0.1531 0.7790 0.055 Uiso calc R 1 . . H
H19B -0.0880 -0.0530 0.7790 0.055 Uiso calc R 1 . . H
H19C -0.0587 -0.1490 0.8100 0.055 Uiso calc R 1 . . H
C20 0.4528(8) 0.0909(6) 0.73494(12) 0.0334(14) Uani d . 1 . . C
C21 0.4912(8) 0.0180(6) 0.70394(11) 0.0333(14) Uani d . 1 . . C
H21A 0.4646 -0.0740 0.7090 0.040 Uiso calc R 1 . . H
C22 0.7217(8) 0.0311(6) 0.69120(12) 0.0376(15) Uani d . 1 . . C
H22A 0.7541 0.1220 0.6870 0.045 Uiso calc R 1 . . H
H22B 0.8209 -0.0006 0.7086 0.045 Uiso calc R 1 . . H
C23 0.7526(8) -0.0444(6) 0.65881(11) 0.0386(15) Uani d . 1 . . C
H23A 0.8988 -0.0295 0.6505 0.046 Uiso calc R 1 . . H
H23B 0.7397 -0.1362 0.6641 0.046 Uiso calc R 1 . . H
C24 0.5987(7) -0.0129(5) 0.63068(11) 0.0271(13) Uani d . 1 . . C
H24A 0.6274 0.0771 0.6238 0.033 Uiso calc R 1 . . H
C25 0.3724(8) -0.0172(6) 0.64396(12) 0.0419(16) Uani d . 1 . . C
H25A 0.2757 0.0167 0.6265 0.050 Uiso calc R 1 . . H
H25B 0.3327 -0.1071 0.6481 0.050 Uiso calc R 1 . . H
C26 0.3406(8) 0.0582(6) 0.67629(12) 0.0430(16) Uani d . 1 . . C
H26A 0.3616 0.1498 0.6715 0.052 Uiso calc R 1 . . H
H26B 0.1927 0.0466 0.6842 0.052 Uiso calc R 1 . . H
C27 0.6252(8) -0.0945(6) 0.59955(11) 0.0328(13) Uani d . 1 . . C
H27A 0.5056 -0.0763 0.5841 0.039 Uiso calc R 1 . . H
H27B 0.6137 -0.1849 0.6064 0.039 Uiso calc R 1 . . H
C28 0.8307(8) -0.0778(6) 0.58009(12) 0.0396(15) Uani d . 1 . . C
H28A 0.8417 0.0116 0.5724 0.047 Uiso calc R 1 . . H
H28B 0.9519 -0.0948 0.5953 0.047 Uiso calc R 1 . . H
C29 0.8452(10) -0.1655(6) 0.54983(12) 0.0444(16) Uani d . 1 . . C
H29A 0.7206 -0.1509 0.5351 0.053 Uiso calc R 1 . . H
H29B 0.8398 -0.2549 0.5577 0.053 Uiso calc R 1 . . H
C30 1.0482(10) -0.1460(7) 0.52910(13) 0.068(2) Uani d . 1 . . C
H30A 1.0489 -0.2052 0.5100 0.101 Uiso calc R 1 . . H
H30B 1.1725 -0.1620 0.5434 0.101 Uiso calc R 1 . . H
H30C 1.0529 -0.0583 0.5207 0.101 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.075(3) 0.077(4) 0.041(2) -0.015(3) -0.008(2) 0.003(2)
O2 0.039(2) 0.032(2) 0.0360(19) -0.0046(19) 0.0089(17) -0.0038(18)
O3 0.066(3) 0.047(3) 0.060(2) -0.025(3) 0.027(2) -0.016(2)
C1 0.025(3) 0.061(5) 0.043(3) 0.013(3) -0.009(3) 0.016(3)
C2 0.044(4) 0.082(6) 0.047(4) 0.014(4) -0.001(3) 0.019(4)
C3 0.043(3) 0.053(4) 0.031(3) -0.019(4) 0.000(3) 0.002(3)
C4 0.042(3) 0.042(4) 0.031(3) -0.002(3) 0.008(3) 0.002(3)
C5 0.021(3) 0.028(4) 0.043(3) -0.001(3) 0.003(2) 0.005(3)
C6 0.030(3) 0.047(4) 0.043(3) 0.015(3) 0.009(3) 0.001(3)
C7 0.027(3) 0.035(4) 0.041(3) 0.014(3) 0.001(2) 0.001(3)
C8 0.022(3) 0.024(3) 0.031(3) 0.005(2) -0.003(2) -0.003(2)
C9 0.022(3) 0.020(3) 0.037(3) 0.001(2) -0.002(2) -0.003(2)
C10 0.027(3) 0.026(3) 0.037(3) 0.002(3) 0.000(2) -0.002(2)
C11 0.029(3) 0.037(4) 0.027(3) 0.008(3) 0.001(2) 0.002(2)
C12 0.031(3) 0.028(4) 0.041(3) 0.005(3) 0.003(2) -0.002(3)
C13 0.026(3) 0.020(3) 0.031(3) 0.001(2) 0.000(2) 0.000(2)
C14 0.029(3) 0.022(3) 0.029(3) 0.001(3) -0.003(2) 0.001(2)
C15 0.045(4) 0.043(4) 0.045(3) 0.010(3) -0.006(3) 0.003(3)
C16 0.049(4) 0.031(4) 0.035(3) 0.002(3) 0.001(3) 0.002(3)
C17 0.033(3) 0.032(3) 0.023(3) -0.003(3) -0.002(2) -0.004(2)
C18 0.050(4) 0.038(4) 0.056(3) -0.004(3) 0.015(3) -0.001(3)
C19 0.038(3) 0.032(4) 0.039(3) -0.007(3) 0.001(2) -0.005(3)
C20 0.033(3) 0.030(4) 0.036(3) -0.001(3) 0.005(3) 0.004(3)
C21 0.033(3) 0.039(4) 0.028(3) -0.010(3) 0.005(2) 0.000(2)
C22 0.020(3) 0.054(4) 0.040(3) -0.001(3) -0.003(2) -0.007(3)
C23 0.022(3) 0.054(4) 0.039(3) -0.002(3) -0.001(2) -0.006(3)
C24 0.020(3) 0.030(4) 0.031(3) -0.010(2) 0.002(2) 0.000(2)
C25 0.020(3) 0.057(5) 0.049(3) -0.003(3) 0.001(3) -0.010(3)
C26 0.015(3) 0.056(4) 0.058(4) 0.001(3) 0.003(3) -0.015(3)
C27 0.026(3) 0.034(4) 0.039(3) -0.005(3) 0.001(2) -0.005(3)
C28 0.033(3) 0.042(4) 0.044(3) -0.005(3) 0.002(3) -0.006(3)
C29 0.049(4) 0.048(4) 0.036(3) 0.002(3) 0.005(3) -0.008(3)
C30 0.053(4) 0.092(6) 0.059(4) 0.013(4) 0.015(3) -0.014(4)
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'
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
C20 O2 C17 . . 119.1(4) ?
C2 C1 C10 . . 114.0(5) ?
C2 C1 H1A . . 108.7 ?
C10 C1 H1A . . 108.7 ?
C2 C1 H1B . . 108.7 ?
C10 C1 H1B . . 108.7 ?
H1A C1 H1B . . 107.6 ?
C3 C2 C1 . . 111.3(6) ?
C3 C2 H2A . . 109.4 ?
C1 C2 H2A . . 109.4 ?
C3 C2 H2B . . 109.4 ?
C1 C2 H2B . . 109.4 ?
H2A C2 H2B . . 108.0 ?
O1 C3 C4 . . 123.0(6) ?
O1 C3 C2 . . 122.2(6) ?
C4 C3 C2 . . 114.5(4) ?
C5 C4 C3 . . 123.9(5) ?
C5 C4 H4A . . 118.0 ?
C3 C4 H4A . . 118.0 ?
C4 C5 C6 . . 120.7(5) ?
C4 C5 C10 . . 123.4(5) ?
C6 C5 C10 . . 115.9(4) ?
C5 C6 C7 . . 112.8(4) ?
C5 C6 H6A . . 109.0 ?
C7 C6 H6A . . 109.0 ?
C5 C6 H6B . . 109.0 ?
C7 C6 H6B . . 109.0 ?
H6A C6 H6B . . 107.8 ?
C8 C7 C6 . . 111.6(5) ?
C8 C7 H7A . . 109.3 ?
C6 C7 H7A . . 109.3 ?
C8 C7 H7B . . 109.3 ?
C6 C7 H7B . . 109.3 ?
H7A C7 H7B . . 108.0 ?
C14 C8 C7 . . 111.3(4) ?
C14 C8 C9 . . 109.4(4) ?
C7 C8 C9 . . 110.0(3) ?
C14 C8 H8A . . 108.7 ?
C7 C8 H8A . . 108.7 ?
C9 C8 H8A . . 108.7 ?
C8 C9 C11 . . 111.4(3) ?
C8 C9 C10 . . 114.2(4) ?
C11 C9 C10 . . 112.4(4) ?
C8 C9 H9A . . 106.1 ?
C11 C9 H9A . . 106.1 ?
C10 C9 H9A . . 106.1 ?
C1 C10 C5 . . 109.1(4) ?
C1 C10 C18 . . 109.5(5) ?
C5 C10 C18 . . 108.2(4) ?
C1 C10 C9 . . 109.5(4) ?
C5 C10 C9 . . 108.7(4) ?
C18 C10 C9 . . 111.8(4) ?
C12 C11 C9 . . 113.3(4) ?
C12 C11 H11A . . 108.9 ?
C9 C11 H11A . . 108.9 ?
C12 C11 H11B . . 108.9 ?
C9 C11 H11B . . 108.9 ?
H11A C11 H11B . . 107.7 ?
C11 C12 C13 . . 111.6(4) ?
C11 C12 H12A . . 109.3 ?
C13 C12 H12A . . 109.3 ?
C11 C12 H12B . . 109.3 ?
C13 C12 H12B . . 109.3 ?
H12A C12 H12B . . 108.0 ?
C12 C13 C17 . . 115.8(4) ?
C12 C13 C14 . . 108.5(4) ?
C17 C13 C14 . . 99.6(4) ?
C12 C13 C19 . . 110.0(4) ?
C17 C13 C19 . . 109.5(4) ?
C14 C13 C19 . . 113.2(4) ?
C15 C14 C8 . . 121.2(4) ?
C15 C14 C13 . . 103.3(3) ?
C8 C14 C13 . . 113.4(4) ?
C15 C14 H14A . . 105.9 ?
C8 C14 H14A . . 105.9 ?
C13 C14 H14A . . 105.9 ?
C14 C15 C16 . . 105.4(4) ?
C14 C15 H15A . . 110.7 ?
C16 C15 H15A . . 110.7 ?
C14 C15 H15B . . 110.7 ?
C16 C15 H15B . . 110.7 ?
H15A C15 H15B . . 108.8 ?
C17 C16 C15 . . 104.7(4) ?
C17 C16 H16A . . 110.8 ?
C15 C16 H16A . . 110.8 ?
C17 C16 H16B . . 110.8 ?
C15 C16 H16B . . 110.8 ?
H16A C16 H16B . . 108.9 ?
O2 C17 C13 . . 110.8(4) ?
O2 C17 C16 . . 112.2(4) ?
C13 C17 C16 . . 105.1(4) ?
O2 C17 H17A . . 109.6 ?
C13 C17 H17A . . 109.6 ?
C16 C17 H17A . . 109.6 ?
C10 C18 H18A . . 109.5 ?
C10 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C10 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C13 C19 H19A . . 109.5 ?
C13 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C13 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O3 C20 O2 . . 122.0(5) ?
O3 C20 C21 . . 126.2(5) ?
O2 C20 C21 . . 111.7(5) ?
C20 C21 C26 . . 111.0(4) ?
C20 C21 C22 . . 112.5(4) ?
C26 C21 C22 . . 109.1(4) ?
C20 C21 H21A . . 108.0 ?
C26 C21 H21A . . 108.0 ?
C22 C21 H21A . . 108.0 ?
C23 C22 C21 . . 110.5(4) ?
C23 C22 H22A . . 109.5 ?
C21 C22 H22A . . 109.6 ?
C23 C22 H22B . . 109.5 ?
C21 C22 H22B . . 109.6 ?
H22A C22 H22B . . 108.1 ?
C24 C23 C22 . . 115.2(4) ?
C24 C23 H23A . . 108.5 ?
C22 C23 H23A . . 108.5 ?
C24 C23 H23B . . 108.5 ?
C22 C23 H23B . . 108.5 ?
H23A C23 H23B . . 107.5 ?
C27 C24 C23 . . 114.0(4) ?
C27 C24 C25 . . 111.7(4) ?
C23 C24 C25 . . 109.8(4) ?
C27 C24 H24A . . 107.0 ?
C23 C24 H24A . . 107.0 ?
C25 C24 H24A . . 107.0 ?
C26 C25 C24 . . 113.6(4) ?
C26 C25 H25A . . 108.8 ?
C24 C25 H25A . . 108.8 ?
C26 C25 H25B . . 108.8 ?
C24 C25 H25B . . 108.8 ?
H25A C25 H25B . . 107.7 ?
C21 C26 C25 . . 112.6(5) ?
C21 C26 H26A . . 109.1 ?
C25 C26 H26A . . 109.1 ?
C21 C26 H26B . . 109.1 ?
C25 C26 H26B . . 109.1 ?
H26A C26 H26B . . 107.8 ?
C24 C27 C28 . . 116.4(4) ?
C24 C27 H27A . . 108.2 ?
C28 C27 H27A . . 108.2 ?
C24 C27 H27B . . 108.2 ?
C28 C27 H27B . . 108.2 ?
H27A C27 H27B . . 107.3 ?
C29 C28 C27 . . 112.6(5) ?
C29 C28 H28A . . 109.1 ?
C27 C28 H28A . . 109.1 ?
C29 C28 H28B . . 109.1 ?
C27 C28 H28B . . 109.1 ?
H28A C28 H28B . . 107.8 ?
C28 C29 C30 . . 113.2(5) ?
C28 C29 H29A . . 108.9 ?
C30 C29 H29A . . 108.9 ?
C28 C29 H29B . . 108.9 ?
C30 C29 H29B . . 108.9 ?
H29A C29 H29B . . 107.8 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.213(5) ?
O2 C20 . 1.338(6) ?
O2 C17 . 1.443(5) ?
O3 C20 . 1.212(6) ?
C1 C2 . 1.503(7) ?
C1 C10 . 1.529(7) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C3 . 1.506(8) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.471(8) ?
C4 C5 . 1.328(6) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.507(7) ?
C5 C10 . 1.533(7) ?
C6 C7 . 1.522(7) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.519(6) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C14 . 1.514(6) ?
C8 C9 . 1.540(6) ?
C8 H8A . 1.0000 ?
C9 C11 . 1.543(6) ?
C9 C10 . 1.557(7) ?
C9 H9A . 1.0000 ?
C10 C18 . 1.544(8) ?
C11 C12 . 1.522(6) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 C13 . 1.521(6) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C17 . 1.530(7) ?
C13 C14 . 1.538(6) ?
C13 C19 . 1.539(7) ?
C14 C15 . 1.513(6) ?
C14 H14A . 1.0000 ?
C15 C16 . 1.545(7) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 C17 . 1.536(7) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 H17A . 1.0000 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 C21 . 1.469(7) ?
C21 C26 . 1.510(7) ?
C21 C22 . 1.544(7) ?
C21 H21A . 1.0000 ?
C22 C23 . 1.523(7) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.515(7) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 C27 . 1.512(6) ?
C24 C25 . 1.520(7) ?
C24 H24A . 1.0000 ?
C25 C26 . 1.521(7) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C28 . 1.517(7) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C29 . 1.516(7) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 C30 . 1.534(8) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?