#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2203262.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2203262
loop_
_publ_author_name
'Fresu, Sonia'
'Sch\"urmann, Markus'
'Preut, Hans'
'Eilbracht, Peter'
_publ_section_title
;
rac-(1R,11R,14S,18R)-Methyl 18-hydroxy-19-oxotricyclo[9.7.1.0^1,14^]nonadecane-
11-carboxylate
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            o403
_journal_page_last             o405
_journal_volume                60
_journal_year                  2004
_chemical_formula_iupac        'C21 H34 O4'
_chemical_formula_moiety       'C21 H34 O4'
_chemical_formula_sum          'C21 H34 O4'
_chemical_formula_weight       350.48
_chemical_melting_point        ?
_chemical_name_common          ?
_chemical_name_systematic      
;
;
_symmetry_cell_setting         monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 21/n'
_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               97.0550(10)
_cell_angle_gamma              90.00
_cell_formula_units_Z          8
_cell_length_a                 10.5029(9)
_cell_length_b                 11.0460(2)
_cell_length_c                 34.5904(9)
_cell_measurement_reflns_used  31011
_cell_measurement_temperature  291.0(10)
_cell_measurement_theta_max    25.34
_cell_measurement_theta_min    3.01
_cell_volume                   3982.6(4)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection     'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK
;
_computing_molecular_graphics  'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material
;
SHELXL97, PARST95 (Nardelli, 1995) and PLATON (Spek, 2001)
;
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution  'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature    291.0(10)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type 'Nonius KappaCCD'
_diffrn_measurement_method
;
496 frames via \w-rotation (\D\w = 1\%) and two times 55 s per frame
(four sets at different \k-angles)
;
_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 0.0440
_diffrn_reflns_av_sigmaI/netI  0.1886
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_l_max     41
_diffrn_reflns_limit_l_min     -41
_diffrn_reflns_number          31011
_diffrn_reflns_theta_full      25.00
_diffrn_reflns_theta_max       25.34
_diffrn_reflns_theta_min       3.01
_diffrn_standards_decay_%      0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number       0
_exptl_absorpt_coefficient_mu  0.079
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type none
_exptl_absorpt_process_details ?
_exptl_crystal_colour          colourless
_exptl_crystal_density_diffrn  1.169
_exptl_crystal_density_meas    'not measured'
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     block
_exptl_crystal_F_000           1536
_exptl_crystal_size_max        0.20
_exptl_crystal_size_mid        0.15
_exptl_crystal_size_min        0.15
_refine_diff_density_max       0.216
_refine_diff_density_min       -0.135
_refine_ls_extinction_coef     0.00321(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method   SHELXL97
_refine_ls_goodness_of_fit_ref 0.907
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   474
_refine_ls_number_reflns       7110
_refine_ls_number_restraints   0
_refine_ls_restrained_S_all    0.907
_refine_ls_R_factor_all        0.1799
_refine_ls_R_factor_gt         0.0428
_refine_ls_shift/su_max        0.001
_refine_ls_shift/su_mean       0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0101P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.0612
_refine_ls_wR_factor_ref       0.0713
_reflns_number_gt              2449
_reflns_number_total           7110
_reflns_threshold_expression   I>2\s(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.86853(16) 1.08978(13) 0.06918(5) 0.0659(5) Uani d . 1 . . O
H1 0.8262 1.0273 0.0684 0.099 Uiso calc R 1 . . H
O2 0.81901(15) 1.34704(13) 0.14951(4) 0.0587(5) Uani d . 1 . . O
O3 0.65103(19) 1.40753(16) 0.23271(5) 0.0947(7) Uani d . 1 . . O
O4 0.56666(18) 1.37228(15) 0.17160(5) 0.0761(6) Uani d . 1 . . O
C1 0.8031(2) 1.1359(2) 0.13409(7) 0.0383(6) Uani d . 1 . . C
C2 0.9316(2) 1.07495(19) 0.15007(6) 0.0562(7) Uani d . 1 . . C
H2A 0.9270 1.0525 0.1770 0.067 Uiso calc R 1 . . H
H2B 0.9394 1.0006 0.1356 0.067 Uiso calc R 1 . . H
C3 1.0527(3) 1.1478(2) 0.14864(7) 0.0792(9) Uani d . 1 . . C
H3A 1.0430 1.2263 0.1605 0.095 Uiso calc R 1 . . H
H3B 1.0656 1.1611 0.1217 0.095 Uiso calc R 1 . . H
C4 1.1705(3) 1.0843(2) 0.16976(10) 0.1104(12) Uani d . 1 . . C
H4A 1.1416 1.0265 0.1879 0.133 Uiso calc R 1 . . H
H4B 1.2113 1.0387 0.1507 0.133 Uiso calc R 1 . . H
C5 1.2688(3) 1.1632(3) 0.19148(12) 0.1474(15) Uani d . 1 . . C
H5A 1.3151 1.2037 0.1726 0.177 Uiso calc R 1 . . H
H5B 1.3296 1.1115 0.2071 0.177 Uiso calc R 1 . . H
C6 1.2239(3) 1.2599(3) 0.21836(11) 0.1211(13) Uani d . 1 . . C
H6A 1.1718 1.3193 0.2030 0.145 Uiso calc R 1 . . H
H6B 1.2979 1.3013 0.2318 0.145 Uiso calc R 1 . . H
C7 1.1442(3) 1.2023(3) 0.24878(10) 0.1220(13) Uani d . 1 . . C
H7A 1.0914 1.1376 0.2365 0.146 Uiso calc R 1 . . H
H7B 1.2020 1.1675 0.2699 0.146 Uiso calc R 1 . . H
C8 1.0579(3) 1.2965(3) 0.26535(8) 0.0988(11) Uani d . 1 . . C
H8A 1.1069 1.3697 0.2720 0.119 Uiso calc R 1 . . H
H8B 1.0292 1.2652 0.2890 0.119 Uiso calc R 1 . . H
C9 0.9400(3) 1.3274(2) 0.23579(7) 0.0718(8) Uani d . 1 . . C
H9A 0.9013 1.4016 0.2438 0.086 Uiso calc R 1 . . H
H9B 0.9680 1.3417 0.2105 0.086 Uiso calc R 1 . . H
C10 0.8387(2) 1.2268(2) 0.23204(6) 0.0607(8) Uani d . 1 . . C
H10A 0.8005 1.2238 0.2562 0.073 Uiso calc R 1 . . H
H10B 0.8824 1.1504 0.2296 0.073 Uiso calc R 1 . . H
C11 0.7290(2) 1.2362(2) 0.19810(7) 0.0445(7) Uani d . 1 . . C
C12 0.6373(2) 1.1269(2) 0.19999(6) 0.0556(7) Uani d . 1 . . C
H12A 0.6352 1.1054 0.2271 0.067 Uiso calc R 1 . . H
H12B 0.5514 1.1516 0.1894 0.067 Uiso calc R 1 . . H
C13 0.6740(2) 1.01515(18) 0.17803(6) 0.0509(7) Uani d . 1 . . C
H13A 0.6072 0.9545 0.1781 0.061 Uiso calc R 1 . . H
H13B 0.7528 0.9813 0.1913 0.061 Uiso calc R 1 . . H
C14 0.6928(2) 1.04518(19) 0.13573(6) 0.0436(7) Uani d . 1 . . C
H14 0.7173 0.9700 0.1236 0.052 Uiso calc R 1 . . H
C15 0.5655(2) 1.08768(19) 0.11295(7) 0.0606(8) Uani d . 1 . . C
H15A 0.5018 1.0242 0.1132 0.073 Uiso calc R 1 . . H
H15B 0.5347 1.1583 0.1256 0.073 Uiso calc R 1 . . H
C16 0.5816(2) 1.1190(2) 0.07098(7) 0.0671(8) Uani d . 1 . . C
H16A 0.6085 1.0479 0.0577 0.081 Uiso calc R 1 . . H
H16B 0.5006 1.1468 0.0574 0.081 Uiso calc R 1 . . H
C17 0.6821(3) 1.2180(2) 0.07121(7) 0.0651(8) Uani d . 1 . . C
H17A 0.6919 1.2399 0.0446 0.078 Uiso calc R 1 . . H
H17B 0.6530 1.2893 0.0840 0.078 Uiso calc R 1 . . H
C18 0.8115(3) 1.1790(2) 0.09202(7) 0.0519(7) Uani d . 1 . . C
H18 0.8675 1.2503 0.0937 0.062 Uiso calc R 1 . . H
C19 0.7832(2) 1.2475(2) 0.15886(7) 0.0437(7) Uani d . 1 . . C
C20 0.6480(3) 1.3493(3) 0.20374(9) 0.0622(8) Uani d . 1 . . C
C21 0.4802(2) 1.4741(2) 0.17330(7) 0.0993(11) Uani d . 1 . . C
H21A 0.4312 1.4634 0.1947 0.149 Uiso calc R 1 . . H
H21B 0.4232 1.4787 0.1494 0.149 Uiso calc R 1 . . H
H21C 0.5291 1.5476 0.1769 0.149 Uiso calc R 1 . . H
O1' 1.03091(19) 0.76936(14) -0.01426(5) 0.0886(6) Uani d . 1 B . O
H1' 1.0588 0.8226 -0.0274 0.133 Uiso calc R 1 . . H
O2' 0.76767(14) 0.85390(13) 0.06008(4) 0.0528(5) Uani d . 1 B . O
O3' 0.49646(19) 0.72222(18) 0.09809(6) 0.1029(8) Uani d . 1 B . O
O4' 0.50770(17) 0.78587(15) 0.03792(5) 0.0634(5) Uani d . 1 B . O
C1' 0.8707(2) 0.7051(2) 0.02422(7) 0.0455(7) Uani d . 1 B . C
C2' 0.9863(2) 0.6509(2) 0.05104(7) 0.0674(8) Uani d . 1 . . C
H2'1 0.9539 0.5878 0.0668 0.081 Uiso calc R 1 . . H
H2'2 1.0430 0.6124 0.0346 0.081 Uiso calc R 1 . . H
C3' 1.0657(3) 0.7376(2) 0.07821(8) 0.0805(9) Uani d . 1 B . C
H3'1 1.0092 0.7837 0.0928 0.097 Uiso calc R 1 . . H
H3'2 1.1095 0.7941 0.0629 0.097 Uiso calc R 1 . . H
C4' 1.1648(3) 0.6705(4) 0.10664(10) 0.1179(13) Uani d . 1 . . C
H4'1 1.1364 0.5870 0.1072 0.141 Uiso calc PR 0.50 A 1 H
H4'2 1.2441 0.6701 0.0950 0.141 Uiso calc PR 0.50 A 1 H
H4'3 1.1863 0.5945 0.0950 0.141 Uiso calc PR 0.50 A 2 H
H4'4 1.2424 0.7187 0.1110 0.141 Uiso calc PR 0.50 A 2 H
C5'A 1.1960(7) 0.7055(9) 0.1448(4) 0.099(3) Uani d P 0.50 B 1 C
H5'A 1.2492 0.7774 0.1454 0.119 Uiso calc PR 0.50 B 1 H
H5'B 1.2469 0.6419 0.1586 0.119 Uiso calc PR 0.50 B 1 H
C6' 1.0719(3) 0.7344(3) 0.16847(10) 0.0829(10) Uani d . 1 . . C
H6'1 1.1017 0.7620 0.1946 0.100 Uiso calc PR 0.50 B 1 H
H6'2 1.0198 0.7979 0.1552 0.100 Uiso calc PR 0.50 B 1 H
H6'3 1.0373 0.8005 0.1519 0.100 Uiso calc PR 0.50 B 2 H
H6'4 1.1451 0.7663 0.1852 0.100 Uiso calc PR 0.50 B 2 H
C7'A 0.9891(7) 0.6152(5) 0.17032(19) 0.073(2) Uani d P 0.50 B 1 C
H7'A 0.9930 0.5683 0.1468 0.088 Uiso calc PR 0.50 B 1 H
H7'B 1.0252 0.5664 0.1923 0.088 Uiso calc PR 0.50 B 1 H
C8' 0.8520(3) 0.6437(2) 0.17439(8) 0.0703(8) Uani d . 1 . . C
H8'1 0.8489 0.6985 0.1962 0.084 Uiso calc PR 0.50 B 1 H
H8'2 0.8082 0.5696 0.1801 0.084 Uiso calc PR 0.50 B 1 H
H8'3 0.7903 0.6362 0.1929 0.084 Uiso calc PR 0.50 B 2 H
H8'4 0.8748 0.5620 0.1675 0.084 Uiso calc PR 0.50 B 2 H
C5' 1.1191(9) 0.6460(9) 0.1439(3) 0.098(3) Uani d P 0.50 B 2 C
H5'1 1.0514 0.5864 0.1387 0.118 Uiso calc PR 0.50 B 2 H
H5'2 1.1892 0.6056 0.1597 0.118 Uiso calc PR 0.50 B 2 H
C7' 0.9680(7) 0.6993(6) 0.19517(16) 0.083(2) Uani d P 0.50 B 2 C
H7'1 1.0058 0.6432 0.2149 0.099 Uiso calc PR 0.50 B 2 H
H7'2 0.9434 0.7715 0.2084 0.099 Uiso calc PR 0.50 B 2 H
C9' 0.7812(2) 0.70174(19) 0.13731(7) 0.0603(8) Uani d . 1 B . C
H9'1 0.7079 0.7467 0.1442 0.072 Uiso calc R 1 . . H
H9'2 0.8382 0.7588 0.1268 0.072 Uiso calc R 1 . . H
C10' 0.7351(2) 0.60985(18) 0.10600(7) 0.0521(7) Uani d . 1 . . C
H10C 0.6708 0.5593 0.1159 0.063 Uiso calc R 1 B . H
H10D 0.8069 0.5580 0.1021 0.063 Uiso calc R 1 . . H
C11' 0.6776(2) 0.6595(2) 0.06578(7) 0.0405(6) Uani d . 1 B . C
C12' 0.6397(2) 0.55262(19) 0.03790(7) 0.0604(8) Uani d . 1 . . C
H12C 0.6075 0.4871 0.0527 0.072 Uiso calc R 1 B . H
H12D 0.5706 0.5784 0.0185 0.072 Uiso calc R 1 . . H
C13' 0.7493(3) 0.5048(2) 0.01722(7) 0.0727(9) Uani d . 1 B . C
H13C 0.7170 0.4427 -0.0013 0.087 Uiso calc R 1 . . H
H13D 0.8137 0.4682 0.0362 0.087 Uiso calc R 1 . . H
C14' 0.8110(3) 0.6062(2) -0.00432(8) 0.0618(8) Uani d . 1 . . C
H14' 0.8813 0.5699 -0.0165 0.074 Uiso calc R 1 B . H
C15' 0.7152(3) 0.6575(2) -0.03696(7) 0.0822(9) Uani d . 1 B . C
H15C 0.6859 0.5929 -0.0549 0.099 Uiso calc R 1 . . H
H15D 0.6413 0.6887 -0.0259 0.099 Uiso calc R 1 . . H
C16' 0.7727(3) 0.7582(3) -0.05933(7) 0.0875(10) Uani d . 1 . . C
H16C 0.8436 0.7267 -0.0718 0.105 Uiso calc R 1 B . H
H16D 0.7084 0.7895 -0.0794 0.105 Uiso calc R 1 . . H
C17' 0.8197(2) 0.8587(2) -0.03123(8) 0.0736(9) Uani d . 1 B . C
H17C 0.7475 0.8926 -0.0200 0.088 Uiso calc R 1 . . H
H17D 0.8573 0.9226 -0.0454 0.088 Uiso calc R 1 . . H
C18' 0.9190(2) 0.8128(2) 0.00130(7) 0.0576(8) Uani d . 1 . . C
H18' 0.9437 0.8794 0.0194 0.069 Uiso calc R 1 B . H
C19' 0.7713(2) 0.7487(2) 0.04983(6) 0.0416(7) Uani d . 1 . . C
C20' 0.5537(3) 0.7261(2) 0.07042(9) 0.0559(8) Uani d . 1 . . C
C21' 0.3860(2) 0.8470(2) 0.03813(6) 0.0781(9) Uani d . 1 . . C
H21D 0.3178 0.7886 0.0350 0.117 Uiso calc R 1 B . H
H21E 0.3743 0.9041 0.0171 0.117 Uiso calc R 1 . . H
H21F 0.3850 0.8888 0.0624 0.117 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 0.0928(16) 0.0468(12) 0.0668(13) -0.0187(10) 0.0446(11) -0.0158(10)
O2 0.0859(15) 0.0369(11) 0.0563(12) -0.0075(10) 0.0204(10) -0.0002(10)
O3 0.1239(19) 0.0902(16) 0.0727(16) 0.0196(12) 0.0232(14) -0.0348(12)
O4 0.0793(16) 0.0708(14) 0.0789(15) 0.0305(11) 0.0124(12) -0.0036(12)
C1 0.048(2) 0.0300(16) 0.0393(17) 0.0001(14) 0.0145(14) 0.0001(14)
C2 0.050(2) 0.0537(18) 0.067(2) 0.0047(16) 0.0170(16) 0.0008(14)
C3 0.055(2) 0.079(2) 0.104(2) -0.0027(19) 0.0107(19) -0.0096(18)
C4 0.045(2) 0.106(3) 0.177(4) 0.002(2) 0.005(2) -0.018(2)
C5 0.082(3) 0.148(4) 0.206(5) 0.011(3) -0.005(3) 0.010(3)
C6 0.067(3) 0.149(4) 0.141(4) -0.034(3) -0.012(2) 0.030(3)
C7 0.088(3) 0.131(4) 0.135(3) -0.012(3) -0.034(3) 0.033(3)
C8 0.117(3) 0.097(3) 0.075(2) -0.012(2) -0.018(2) 0.001(2)
C9 0.088(2) 0.061(2) 0.064(2) -0.0088(18) 0.0000(18) -0.0071(16)
C10 0.076(2) 0.065(2) 0.0421(18) -0.0054(17) 0.0091(16) 0.0031(15)
C11 0.059(2) 0.0371(17) 0.0397(18) 0.0022(16) 0.0145(16) 0.0001(14)
C12 0.064(2) 0.0575(18) 0.0491(18) 0.0001(16) 0.0224(15) 0.0049(15)
C13 0.060(2) 0.0435(17) 0.0519(19) -0.0080(13) 0.0169(15) 0.0053(15)
C14 0.055(2) 0.0360(16) 0.0416(18) 0.0036(15) 0.0145(15) 0.0020(13)
C15 0.061(2) 0.0634(19) 0.058(2) 0.0003(15) 0.0104(17) -0.0011(16)
C16 0.075(2) 0.072(2) 0.051(2) 0.0085(17) -0.0031(16) 0.0051(16)
C17 0.104(3) 0.0474(19) 0.0442(19) 0.0026(18) 0.0119(18) 0.0073(14)
C18 0.078(2) 0.0342(17) 0.047(2) -0.0057(15) 0.0226(17) -0.0022(14)
C19 0.0468(19) 0.0398(18) 0.0441(19) 0.0014(15) 0.0041(14) 0.0032(16)
C20 0.075(2) 0.057(2) 0.058(2) -0.0012(19) 0.021(2) -0.0015(19)
C21 0.093(3) 0.082(2) 0.129(3) 0.048(2) 0.037(2) 0.0126(19)
O1' 0.0798(16) 0.0967(16) 0.1013(17) 0.0306(13) 0.0589(12) 0.0360(12)
O2' 0.0603(13) 0.0354(11) 0.0669(13) -0.0010(10) 0.0252(9) -0.0036(9)
O3' 0.0673(17) 0.168(2) 0.0803(16) 0.0303(13) 0.0357(13) 0.0384(15)
O4' 0.0572(14) 0.0752(14) 0.0592(14) 0.0170(10) 0.0131(11) 0.0051(11)
C1' 0.053(2) 0.0343(17) 0.0523(19) 0.0092(14) 0.0209(17) 0.0054(15)
C2' 0.058(2) 0.067(2) 0.080(2) 0.0239(17) 0.0225(18) 0.0259(18)
C3' 0.057(2) 0.111(3) 0.074(2) 0.0177(19) 0.0124(18) 0.014(2)
C4' 0.068(3) 0.188(4) 0.096(3) 0.030(2) 0.001(3) 0.027(4)
C5'A 0.044(6) 0.115(7) 0.137(9) 0.019(4) 0.006(6) -0.029(6)
C6' 0.082(3) 0.075(3) 0.085(3) 0.000(2) -0.016(2) 0.014(2)
C7'A 0.089(6) 0.067(5) 0.061(5) 0.034(4) 0.003(4) 0.009(4)
C8' 0.096(3) 0.065(2) 0.050(2) -0.003(2) 0.010(2) 0.0012(17)
C5' 0.084(8) 0.129(9) 0.080(7) 0.060(6) 0.008(7) 0.051(7)
C7' 0.110(7) 0.071(5) 0.065(5) -0.012(5) 0.001(5) 0.024(4)
C9' 0.073(2) 0.0569(19) 0.0519(19) 0.0035(15) 0.0107(16) 0.0049(16)
C10' 0.062(2) 0.0455(17) 0.0504(19) -0.0021(14) 0.0126(15) 0.0053(15)
C11' 0.0454(19) 0.0322(16) 0.0462(18) -0.0013(15) 0.0144(15) -0.0017(14)
C12' 0.076(2) 0.0411(18) 0.065(2) -0.0067(15) 0.0136(17) 0.0004(15)
C13' 0.101(3) 0.0431(19) 0.075(2) 0.0019(18) 0.0127(19) -0.0112(17)
C14' 0.081(2) 0.045(2) 0.065(2) 0.0157(17) 0.0282(18) -0.0012(17)
C15' 0.114(3) 0.078(2) 0.056(2) 0.004(2) 0.018(2) -0.0047(18)
C16' 0.109(3) 0.102(3) 0.055(2) 0.018(2) 0.025(2) 0.018(2)
C17' 0.080(2) 0.071(2) 0.074(2) 0.0201(18) 0.0276(19) 0.0303(19)
C18' 0.055(2) 0.058(2) 0.066(2) 0.0144(16) 0.0352(18) 0.0132(16)
C19' 0.0441(19) 0.0375(17) 0.0426(18) 0.0067(17) 0.0034(14) 0.0040(15)
C20' 0.053(2) 0.057(2) 0.058(2) -0.0078(18) 0.0107(19) 0.0056(18)
C21' 0.054(2) 0.093(2) 0.085(2) 0.0178(17) 0.0007(17) -0.0073(17)
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'
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
C18 O1 H1 . . 109.5 ?
C20 O4 C21 . . 116.8(2) ?
C19 C1 C14 . . 110.4(2) ?
C19 C1 C18 . . 107.85(18) ?
C14 C1 C18 . . 111.49(19) ?
C19 C1 C2 . . 108.88(18) ?
C14 C1 C2 . . 109.37(19) ?
C18 C1 C2 . . 108.8(2) ?
C3 C2 C1 . . 117.2(2) ?
C3 C2 H2A . . 108.0 ?
C1 C2 H2A . . 108.0 ?
C3 C2 H2B . . 108.0 ?
C1 C2 H2B . . 108.0 ?
H2A C2 H2B . . 107.2 ?
C2 C3 C4 . . 112.0(2) ?
C2 C3 H3A . . 109.2 ?
C4 C3 H3A . . 109.2 ?
C2 C3 H3B . . 109.2 ?
C4 C3 H3B . . 109.2 ?
H3A C3 H3B . . 107.9 ?
C5 C4 C3 . . 116.4(3) ?
C5 C4 H4A . . 108.2 ?
C3 C4 H4A . . 108.2 ?
C5 C4 H4B . . 108.2 ?
C3 C4 H4B . . 108.2 ?
H4A C4 H4B . . 107.3 ?
C4 C5 C6 . . 118.2(3) ?
C4 C5 H5A . . 107.8 ?
C6 C5 H5A . . 107.8 ?
C4 C5 H5B . . 107.8 ?
C6 C5 H5B . . 107.8 ?
H5A C5 H5B . . 107.1 ?
C5 C6 C7 . . 110.9(3) ?
C5 C6 H6A . . 109.5 ?
C7 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
C7 C6 H6B . . 109.5 ?
H6A C6 H6B . . 108.0 ?
C8 C7 C6 . . 111.5(3) ?
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 ?
C7 C8 C9 . . 111.4(2) ?
C7 C8 H8A . . 109.4 ?
C9 C8 H8A . . 109.4 ?
C7 C8 H8B . . 109.4 ?
C9 C8 H8B . . 109.4 ?
H8A C8 H8B . . 108.0 ?
C10 C9 C8 . . 112.8(2) ?
C10 C9 H9A . . 109.0 ?
C8 C9 H9A . . 109.0 ?
C10 C9 H9B . . 109.0 ?
C8 C9 H9B . . 109.0 ?
H9A C9 H9B . . 107.8 ?
C9 C10 C11 . . 117.5(2) ?
C9 C10 H10A . . 107.9 ?
C11 C10 H10A . . 107.9 ?
C9 C10 H10B . . 107.9 ?
C11 C10 H10B . . 107.9 ?
H10A C10 H10B . . 107.2 ?
C20 C11 C19 . . 108.4(2) ?
C20 C11 C10 . . 109.3(2) ?
C19 C11 C10 . . 110.7(2) ?
C20 C11 C12 . . 105.7(2) ?
C19 C11 C12 . . 113.49(19) ?
C10 C11 C12 . . 108.98(19) ?
C13 C12 C11 . . 114.42(19) ?
C13 C12 H12A . . 108.7 ?
C11 C12 H12A . . 108.7 ?
C13 C12 H12B . . 108.7 ?
C11 C12 H12B . . 108.7 ?
H12A C12 H12B . . 107.6 ?
C12 C13 C14 . . 111.70(17) ?
C12 C13 H13A . . 109.3 ?
C14 C13 H13A . . 109.3 ?
C12 C13 H13B . . 109.3 ?
C14 C13 H13B . . 109.3 ?
H13A C13 H13B . . 107.9 ?
C13 C14 C1 . . 111.18(18) ?
C13 C14 C15 . . 110.4(2) ?
C1 C14 C15 . . 113.16(18) ?
C13 C14 H14 . . 107.3 ?
C1 C14 H14 . . 107.3 ?
C15 C14 H14 . . 107.3 ?
C16 C15 C14 . . 111.5(2) ?
C16 C15 H15A . . 109.3 ?
C14 C15 H15A . . 109.3 ?
C16 C15 H15B . . 109.3 ?
C14 C15 H15B . . 109.3 ?
H15A C15 H15B . . 108.0 ?
C17 C16 C15 . . 108.47(19) ?
C17 C16 H16A . . 110.0 ?
C15 C16 H16A . . 110.0 ?
C17 C16 H16B . . 110.0 ?
C15 C16 H16B . . 110.0 ?
H16A C16 H16B . . 108.4 ?
C18 C17 C16 . . 112.26(19) ?
C18 C17 H17A . . 109.2 ?
C16 C17 H17A . . 109.2 ?
C18 C17 H17B . . 109.2 ?
C16 C17 H17B . . 109.2 ?
H17A C17 H17B . . 107.9 ?
O1 C18 C17 . . 110.0(2) ?
O1 C18 C1 . . 112.44(19) ?
C17 C18 C1 . . 112.5(2) ?
O1 C18 H18 . . 107.2 ?
C17 C18 H18 . . 107.2 ?
C1 C18 H18 . . 107.2 ?
O2 C19 C1 . . 120.7(2) ?
O2 C19 C11 . . 117.8(2) ?
C1 C19 C11 . . 121.3(2) ?
O3 C20 O4 . . 123.0(3) ?
O3 C20 C11 . . 126.1(3) ?
O4 C20 C11 . . 110.8(2) ?
O4 C21 H21A . . 109.5 ?
O4 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O4 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C18' O1' H1' . . 109.5 ?
C20' O4' C21' . . 116.9(2) ?
C19' C1' C18' . . 110.10(19) ?
C19' C1' C14' . . 109.9(2) ?
C18' C1' C14' . . 110.3(2) ?
C19' C1' C2' . . 108.34(19) ?
C18' C1' C2' . . 108.7(2) ?
C14' C1' C2' . . 109.5(2) ?
C3' C2' C1' . . 117.1(2) ?
C3' C2' H2'1 . . 108.0 ?
C1' C2' H2'1 . . 108.0 ?
C3' C2' H2'2 . . 108.0 ?
C1' C2' H2'2 . . 108.0 ?
H2'1 C2' H2'2 . . 107.3 ?
C2' C3' C4' . . 111.7(3) ?
C2' C3' H3'1 . . 109.3 ?
C4' C3' H3'1 . . 109.3 ?
C2' C3' H3'2 . . 109.3 ?
C4' C3' H3'2 . . 109.3 ?
H3'1 C3' H3'2 . . 107.9 ?
C5'A C4' C3' . . 122.9(5) ?
C5' C4' C3' . . 112.7(4) ?
C5'A C4' H4'1 . . 106.6 ?
C5' C4' H4'1 . . 70.8 ?
C3' C4' H4'1 . . 106.6 ?
C5'A C4' H4'2 . . 106.6 ?
C5' C4' H4'2 . . 139.6 ?
C3' C4' H4'2 . . 106.6 ?
H4'1 C4' H4'2 . . 106.6 ?
C5'A C4' H4'3 . . 127.0 ?
C5' C4' H4'3 . . 109.0 ?
C3' C4' H4'3 . . 109.0 ?
H4'2 C4' H4'3 . . 64.3 ?
C5'A C4' H4'4 . . 66.4 ?
C5' C4' H4'4 . . 109.0 ?
C3' C4' H4'4 . . 109.0 ?
H4'1 C4' H4'4 . . 140.6 ?
H4'2 C4' H4'4 . . 47.0 ?
H4'3 C4' H4'4 . . 107.8 ?
C4' C5'A C6' . . 114.8(5) ?
C4' C5'A H5'A . . 108.6 ?
C6' C5'A H5'A . . 108.6 ?
C4' C5'A H5'B . . 108.6 ?
C6' C5'A H5'B . . 108.6 ?
H5'A C5'A H5'B . . 107.5 ?
C5' C6' C7' . . 120.1(5) ?
C5' C6' C7'A . . 71.8(5) ?
C7' C6' C7'A . . 48.9(3) ?
C7' C6' C5'A . . 153.5(5) ?
C7'A C6' C5'A . . 109.3(5) ?
C5' C6' H6'1 . . 132.6 ?
C7' C6' H6'1 . . 72.2 ?
C7'A C6' H6'1 . . 109.8 ?
C5'A C6' H6'1 . . 109.8 ?
C5' C6' H6'2 . . 115.6 ?
C7' C6' H6'2 . . 93.7 ?
C7'A C6' H6'2 . . 109.8 ?
C5'A C6' H6'2 . . 109.8 ?
H6'1 C6' H6'2 . . 108.3 ?
C5' C6' H6'3 . . 107.3 ?
C7' C6' H6'3 . . 107.3 ?
C7'A C6' H6'3 . . 118.8 ?
C5'A C6' H6'3 . . 96.6 ?
H6'1 C6' H6'3 . . 111.6 ?
C5' C6' H6'4 . . 107.3 ?
C7' C6' H6'4 . . 107.3 ?
C7'A C6' H6'4 . . 132.6 ?
C5'A C6' H6'4 . . 75.5 ?
H6'2 C6' H6'4 . . 112.3 ?
H6'3 C6' H6'4 . . 106.9 ?
C8' C7'A C6' . . 111.7(4) ?
C8' C7'A H7'A . . 109.3 ?
C6' C7'A H7'A . . 109.3 ?
C8' C7'A H7'B . . 109.3 ?
C6' C7'A H7'B . . 109.3 ?
H7'A C7'A H7'B . . 107.9 ?
C7' C8' C7'A . . 52.0(3) ?
C7' C8' C9' . . 121.3(3) ?
C7'A C8' C9' . . 112.4(3) ?
C7' C8' H8'1 . . 57.6 ?
C7'A C8' H8'1 . . 109.1 ?
C9' C8' H8'1 . . 109.1 ?
C7' C8' H8'2 . . 129.6 ?
C7'A C8' H8'2 . . 109.1 ?
C9' C8' H8'2 . . 109.1 ?
H8'1 C8' H8'2 . . 107.9 ?
C7' C8' H8'3 . . 107.0 ?
C7'A C8' H8'3 . . 140.6 ?
C9' C8' H8'3 . . 107.0 ?
H8'1 C8' H8'3 . . 56.7 ?
H8'2 C8' H8'3 . . 54.7 ?
C7' C8' H8'4 . . 107.0 ?
C7'A C8' H8'4 . . 60.8 ?
C9' C8' H8'4 . . 107.0 ?
H8'1 C8' H8'4 . . 143.4 ?
H8'2 C8' H8'4 . . 53.4 ?
H8'3 C8' H8'4 . . 106.8 ?
C6' C5' C4' . . 125.3(7) ?
C6' C5' H5'1 . . 106.0 ?
C4' C5' H5'1 . . 106.0 ?
C6' C5' H5'2 . . 106.0 ?
C4' C5' H5'2 . . 106.0 ?
H5'1 C5' H5'2 . . 106.3 ?
C8' C7' C6' . . 114.3(4) ?
C8' C7' H7'1 . . 108.7 ?
C6' C7' H7'1 . . 108.7 ?
C8' C7' H7'2 . . 108.7 ?
C6' C7' H7'2 . . 108.7 ?
H7'1 C7' H7'2 . . 107.6 ?
C10' C9' C8' . . 113.2(2) ?
C10' C9' H9'1 . . 108.9 ?
C8' C9' H9'1 . . 108.9 ?
C10' C9' H9'2 . . 108.9 ?
C8' C9' H9'2 . . 108.9 ?
H9'1 C9' H9'2 . . 107.7 ?
C9' C10' C11' . . 117.33(18) ?
C9' C10' H10C . . 108.0 ?
C11' C10' H10C . . 108.0 ?
C9' C10' H10D . . 108.0 ?
C11' C10' H10D . . 108.0 ?
H10C C10' H10D . . 107.2 ?
C20' C11' C19' . . 108.7(2) ?
C20' C11' C12' . . 106.1(2) ?
C19' C11' C12' . . 113.06(19) ?
C20' C11' C10' . . 108.7(2) ?
C19' C11' C10' . . 110.63(19) ?
C12' C11' C10' . . 109.41(18) ?
C13' C12' C11' . . 114.0(2) ?
C13' C12' H12C . . 108.7 ?
C11' C12' H12C . . 108.7 ?
C13' C12' H12D . . 108.7 ?
C11' C12' H12D . . 108.7 ?
H12C C12' H12D . . 107.6 ?
C12' C13' C14' . . 111.34(19) ?
C12' C13' H13C . . 109.4 ?
C14' C13' H13C . . 109.4 ?
C12' C13' H13D . . 109.4 ?
C14' C13' H13D . . 109.4 ?
H13C C13' H13D . . 108.0 ?
C15' C14' C13' . . 110.5(2) ?
C15' C14' C1' . . 112.8(2) ?
C13' C14' C1' . . 111.5(2) ?
C15' C14' H14' . . 107.2 ?
C13' C14' H14' . . 107.2 ?
C1' C14' H14' . . 107.2 ?
C16' C15' C14' . . 112.4(2) ?
C16' C15' H15C . . 109.1 ?
C14' C15' H15C . . 109.1 ?
C16' C15' H15D . . 109.1 ?
C14' C15' H15D . . 109.1 ?
H15C C15' H15D . . 107.9 ?
C17' C16' C15' . . 109.1(2) ?
C17' C16' H16C . . 109.9 ?
C15' C16' H16C . . 109.9 ?
C17' C16' H16D . . 109.9 ?
C15' C16' H16D . . 109.9 ?
H16C C16' H16D . . 108.3 ?
C16' C17' C18' . . 111.7(2) ?
C16' C17' H17C . . 109.3 ?
C18' C17' H17C . . 109.3 ?
C16' C17' H17D . . 109.3 ?
C18' C17' H17D . . 109.3 ?
H17C C17' H17D . . 108.0 ?
O1' C18' C17' . . 110.6(2) ?
O1' C18' C1' . . 105.62(18) ?
C17' C18' C1' . . 113.3(2) ?
O1' C18' H18' . . 109.0 ?
C17' C18' H18' . . 109.0 ?
C1' C18' H18' . . 109.0 ?
O2' C19' C1' . . 121.2(2) ?
O2' C19' C11' . . 117.5(2) ?
C1' C19' C11' . . 121.1(2) ?
O3' C20' O4' . . 121.7(3) ?
O3' C20' C11' . . 126.2(3) ?
O4' C20' C11' . . 112.0(2) ?
O4' C21' H21D . . 109.5 ?
O4' C21' H21E . . 109.5 ?
H21D C21' H21E . . 109.5 ?
O4' C21' H21F . . 109.5 ?
H21D C21' H21F . . 109.5 ?
H21E C21' H21F . . 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 C18 . 1.439(2) ?
O1 H1 . 0.8200 ?
O2 C19 . 1.219(2) ?
O3 C20 . 1.188(2) ?
O4 C20 . 1.341(3) ?
O4 C21 . 1.451(2) ?
C1 C19 . 1.530(3) ?
C1 C14 . 1.538(3) ?
C1 C18 . 1.544(3) ?
C1 C2 . 1.548(3) ?
C2 C3 . 1.511(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.528(3) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.483(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.528(4) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.559(4) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 C8 . 1.537(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 C9 . 1.544(3) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.532(3) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.544(3) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C20 . 1.536(3) ?
C11 C19 . 1.540(3) ?
C11 C12 . 1.551(3) ?
C12 C13 . 1.524(2) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.536(2) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.539(3) ?
C14 H14 . 0.9800 ?
C15 C16 . 1.522(2) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.520(3) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.520(3) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 H18 . 0.9800 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
O1' C18' . 1.435(2) ?
O1' H1' . 0.8200 ?
O2' C19' . 1.216(2) ?
O3' C20' . 1.192(3) ?
O4' C20' . 1.342(3) ?
O4' C21' . 1.447(2) ?
C1' C19' . 1.528(3) ?
C1' C18' . 1.550(3) ?
C1' C14' . 1.552(3) ?
C1' C2' . 1.554(3) ?
C2' C3' . 1.518(3) ?
C2' H2'1 . 0.9700 ?
C2' H2'2 . 0.9700 ?
C3' C4' . 1.532(3) ?
C3' H3'1 . 0.9700 ?
C3' H3'2 . 0.9700 ?
C4' C5'A . 1.377(10) ?
C4' C5' . 1.456(9) ?
C4' H4'1 . 0.9700 ?
C4' H4'2 . 0.9700 ?
C4' H4'3 . 0.9700 ?
C4' H4'4 . 0.9700 ?
C5'A C6' . 1.652(11) ?
C5'A H5'A . 0.9700 ?
C5'A H5'B . 0.9700 ?
C6' C5' . 1.422(10) ?
C6' C7' . 1.563(7) ?
C6' C7'A . 1.583(7) ?
C6' H6'1 . 0.9700 ?
C6' H6'2 . 0.9700 ?
C6' H6'3 . 0.9700 ?
C6' H6'4 . 0.9700 ?
C7'A C8' . 1.498(6) ?
C7'A H7'A . 0.9700 ?
C7'A H7'B . 0.9700 ?
C8' C7' . 1.471(6) ?
C8' C9' . 1.541(3) ?
C8' H8'1 . 0.9700 ?
C8' H8'2 . 0.9700 ?
C8' H8'3 . 0.9700 ?
C8' H8'4 . 0.9700 ?
C5' H5'1 . 0.9700 ?
C5' H5'2 . 0.9700 ?
C7' H7'1 . 0.9700 ?
C7' H7'2 . 0.9700 ?
C9' C10' . 1.520(2) ?
C9' H9'1 . 0.9700 ?
C9' H9'2 . 0.9700 ?
C10' C11' . 1.547(2) ?
C10' H10C . 0.9700 ?
C10' H10D . 0.9700 ?
C11' C20' . 1.520(3) ?
C11' C19' . 1.542(3) ?
C11' C12' . 1.545(3) ?
C12' C13' . 1.523(3) ?
C12' H12C . 0.9700 ?
C12' H12D . 0.9700 ?
C13' C14' . 1.533(3) ?
C13' H13C . 0.9700 ?
C13' H13D . 0.9700 ?
C14' C15' . 1.526(3) ?
C14' H14' . 0.9800 ?
C15' C16' . 1.521(3) ?
C15' H15C . 0.9700 ?
C15' H15D . 0.9700 ?
C16' C17' . 1.518(3) ?
C16' H16C . 0.9700 ?
C16' H16D . 0.9700 ?
C17' C18' . 1.523(3) ?
C17' H17C . 0.9700 ?
C17' H17D . 0.9700 ?
C18' H18' . 0.9800 ?
C21' H21D . 0.9600 ?
C21' H21E . 0.9600 ?
C21' H21F . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O2' . 0.82 2.02 2.816(2) 163
O1' H1' O1 3_775 0.82 1.97 2.764(2) 163
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
C19 C1 C2 C3 . . . . -62.8(3) y
C14 C1 C2 C3 . . . . 176.5(2) ?
C18 C1 C2 C3 . . . . 54.5(3) ?
C1 C2 C3 C4 . . . . 172.9(2) y
C2 C3 C4 C5 . . . . -143.3(3) y
C3 C4 C5 C6 . . . . 47.7(5) y
C4 C5 C6 C7 . . . . 55.7(4) y
C5 C6 C7 C8 . . . . -158.7(3) y
C6 C7 C8 C9 . . . . 75.5(3) y
C7 C8 C9 C10 . . . . 74.5(3) y
C8 C9 C10 C11 . . . . -168.8(2) y
C9 C10 C11 C20 . . . . -64.3(3) ?
C9 C10 C11 C19 . . . . 55.1(3) y
C9 C10 C11 C12 . . . . -179.4(2) ?
C20 C11 C12 C13 . . . . 154.0(2) ?
C19 C11 C12 C13 . . . . 35.2(3) y
C10 C11 C12 C13 . . . . -88.6(2) ?
C11 C12 C13 C14 . . . . -52.6(3) y
C12 C13 C14 C1 . . . . 62.1(3) y
C12 C13 C14 C15 . . . . -64.3(2) ?
C19 C1 C14 C13 . . . . -52.9(2) y
C18 C1 C14 C13 . . . . -172.73(18) ?
C2 C1 C14 C13 . . . . 66.9(2) ?
C19 C1 C14 C15 . . . . 72.0(2) ?
C18 C1 C14 C15 . . . . -47.8(3) y
C2 C1 C14 C15 . . . . -168.21(18) ?
C13 C14 C15 C16 . . . . 179.56(17) ?
C1 C14 C15 C16 . . . . 54.2(3) y
C14 C15 C16 C17 . . . . -58.7(3) y
C15 C16 C17 C18 . . . . 60.0(3) y
C16 C17 C18 O1 . . . . 70.5(3) ?
C16 C17 C18 C1 . . . . -55.7(3) y
C19 C1 C18 O1 . . . . 162.07(19) ?
C14 C1 C18 O1 . . . . -76.6(3) ?
C2 C1 C18 O1 . . . . 44.1(3) ?
C19 C1 C18 C17 . . . . -73.0(2) ?
C14 C1 C18 C17 . . . . 48.3(3) y
C2 C1 C18 C17 . . . . 169.01(18) ?
C14 C1 C19 O2 . . . . -147.3(2) ?
C18 C1 C19 O2 . . . . -25.3(3) ?
C2 C1 C19 O2 . . . . 92.6(3) ?
C14 C1 C19 C11 . . . . 38.4(3) y
C18 C1 C19 C11 . . . . 160.4(2) ?
C2 C1 C19 C11 . . . . -81.7(3) y
C20 C11 C19 O2 . . . . 38.9(3) ?
C10 C11 C19 O2 . . . . -81.1(3) ?
C12 C11 C19 O2 . . . . 156.0(2) ?
C20 C11 C19 C1 . . . . -146.7(2) ?
C10 C11 C19 C1 . . . . 93.4(2) y
C12 C11 C19 C1 . . . . -29.5(3) y
C21 O4 C20 O3 . . . . 0.3(4) ?
C21 O4 C20 C11 . . . . 177.6(2) ?
C19 C11 C20 O3 . . . . -134.7(3) ?
C10 C11 C20 O3 . . . . -13.9(4) ?
C12 C11 C20 O3 . . . . 103.3(3) ?
C19 C11 C20 O4 . . . . 48.2(3) ?
C10 C11 C20 O4 . . . . 168.9(2) ?
C12 C11 C20 O4 . . . . -73.9(3) ?
C19' C1' C2' C3' . . . . -66.3(3) y
C18' C1' C2' C3' . . . . 53.3(3) ?
C14' C1' C2' C3' . . . . 173.9(2) ?
C1' C2' C3' C4' . . . . 172.5(2) y
C2' C3' C4' C5'A . . . . -142.4(7) y
C2' C3' C4' C5' . . . . -94.9(7) ?
C5' C4' C5'A C6' . . . . -41.8(6) ?
C3' C4' C5'A C6' . . . . 47.1(11) y
C4' C5'A C6' C5' . . . . 48.1(6) ?
C4' C5'A C6' C7' . . . . 92.9(13) ?
C4' C5'A C6' C7'A . . . . 62.2(9) y
C5' C6' C7'A C8' . . . . -145.2(6) ?
C7' C6' C7'A C8' . . . . 43.2(4) ?
C5'A C6' C7'A C8' . . . . -154.4(5) y
C6' C7'A C8' C7' . . . . -44.1(4) ?
C6' C7'A C8' C9' . . . . 68.9(5) y
C7' C6' C5' C4' . . . . 149.7(8) ?
C7'A C6' C5' C4' . . . . 142.4(10) ?
C5'A C6' C5' C4' . . . . -51.6(7) ?
C5'A C4' C5' C6' . . . . 59.5(10) ?
C3' C4' C5' C6' . . . . -55.0(12) ?
C7'A C8' C7' C6' . . . . 45.9(4) ?
C9' C8' C7' C6' . . . . -49.3(7) ?
C5' C6' C7' C8' . . . . -54.6(7) ?
C7'A C6' C7' C8' . . . . -45.3(4) ?
C5'A C6' C7' C8' . . . . -85.1(11) ?
C7' C8' C9' C10' . . . . 139.2(5) ?
C7'A C8' C9' C10' . . . . 81.1(4) y
C8' C9' C10' C11' . . . . -172.7(2) y
C9' C10' C11' C20' . . . . -65.9(3) ?
C9' C10' C11' C19' . . . . 53.4(3) y
C9' C10' C11' C12' . . . . 178.63(19) ?
C20' C11' C12' C13' . . . . 157.5(2) ?
C19' C11' C12' C13' . . . . 38.4(3) y
C10' C11' C12' C13' . . . . -85.3(2) ?
C11' C12' C13' C14' . . . . -54.4(3) y
C12' C13' C14' C15' . . . . -64.4(3) ?
C12' C13' C14' C1' . . . . 62.0(3) y
C19' C1' C14' C15' . . . . 72.9(3) ?
C18' C1' C14' C15' . . . . -48.7(3) y
C2' C1' C14' C15' . . . . -168.3(2) ?
C19' C1' C14' C13' . . . . -52.3(3) y
C18' C1' C14' C13' . . . . -173.8(2) ?
C2' C1' C14' C13' . . . . 66.6(3) ?
C13' C14' C15' C16' . . . . -179.6(2) ?
C1' C14' C15' C16' . . . . 54.7(3) y
C14' C15' C16' C17' . . . . -58.3(3) y
C15' C16' C17' C18' . . . . 58.3(3) y
C16' C17' C18' O1' . . . . 62.8(3) ?
C16' C17' C18' C1' . . . . -55.6(3) y
C19' C1' C18' O1' . . . . 166.8(2) ?
C14' C1' C18' O1' . . . . -71.8(2) ?
C2' C1' C18' O1' . . . . 48.3(2) ?
C19' C1' C18' C17' . . . . -72.0(3) ?
C14' C1' C18' C17' . . . . 49.5(3) y
C2' C1' C18' C17' . . . . 169.5(2) ?
C18' C1' C19' O2' . . . . -23.0(3) ?
C14' C1' C19' O2' . . . . -144.7(2) ?
C2' C1' C19' O2' . . . . 95.7(2) ?
C18' C1' C19' C11' . . . . 160.9(2) ?
C14' C1' C19' C11' . . . . 39.2(3) y
C2' C1' C19' C11' . . . . -80.3(3) y
C20' C11' C19' O2' . . . . 33.7(3) ?
C12' C11' C19' O2' . . . . 151.3(2) ?
C10' C11' C19' O2' . . . . -85.6(3) ?
C20' C11' C19' C1' . . . . -150.1(2) ?
C12' C11' C19' C1' . . . . -32.5(3) y
C10' C11' C19' C1' . . . . 90.6(2) y
C21' O4' C20' O3' . . . . 0.8(4) ?
C21' O4' C20' C11' . . . . 176.53(19) ?
C19' C11' C20' O3' . . . . -133.6(3) ?
C12' C11' C20' O3' . . . . 104.5(3) ?
C10' C11' C20' O3' . . . . -13.1(4) ?
C19' C11' C20' O4' . . . . 50.8(3) ?
C12' C11' C20' O4' . . . . -71.1(2) ?
C10' C11' C20' O4' . . . . 171.34(19) ?