#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007446.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007446
loop_
_publ_author_name
'Hibbs, D. E.'
'Hursthouse, M. B.'
'Malik, K. M. A.'
'Adams, H.'
'Stirling, C. J. M.'
'Davis, F.'
_publ_section_title
;
 Tetraundecylpentacyclooctacosadodecaenoctol Tetraethanol Solvate, (I),
 and Tetraundecylpentacyclooctacosadodecaenedodecol Hydrate 2.5-Ethanol
 Solvate, (II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              987
_journal_page_last               992
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C72 H112 O12, 2.5C2 H6 O1, H2 O'
_chemical_formula_moiety         'C72 H112 O12, 2.5C2 H6 O1, H2 O'
_chemical_formula_sum            'C77 H129 O15.5'
_chemical_formula_weight         1302.80
_chemical_melting_point          353
_chemical_name_common            Tetraundecylpentacyclooctacosadodecaenedodecol
_chemical_name_systematic
;
2,8,14,20-Tetraundecylpentacyclo[19.3.1.1^3,7^.1^9,13^.1^15,19^]
octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-
4,5,6,10,11,12,16,17,18,22,23,24-dodecol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                80.06(2)
_cell_angle_beta                 84.22(2)
_cell_angle_gamma                82.372(9)
_cell_formula_units_Z            2
_cell_length_a                   11.9971(14)
_cell_length_b                   12.700(2)
_cell_length_c                   25.742(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.84
_cell_volume                     3816.9(10)
_computing_cell_refinement       'REFINE in MADNES'
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_data_reduction        'ABSMAD (Karaulov, 1991)'
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Delft Instruments FAST area-detector'
_diffrn_measurement_method       'Darr et al. (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.3873
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15282
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1430
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.882
_refine_ls_goodness_of_fit_obs   1.339
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         10102
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.896
_refine_ls_restrained_S_obs      1.361
_refine_ls_R_factor_all          0.150
_refine_ls_R_factor_obs          0.084
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.1184P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.241
_refine_ls_wR_factor_obs         0.223
_reflns_number_observed          4254
_reflns_number_total             10102
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    ka1222.cif
_[local]_cod_data_source_block   II
_cod_original_cell_volume        3817.0(10)
_cod_database_code               2007446
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 0.054(4) 0.031(4) 0.024(4) -0.014(3) -0.010(3) 0.002(3)
C2 0.049(4) 0.027(4) 0.036(4) 0.003(3) -0.010(3) -0.008(3)
C3 0.049(4) 0.029(4) 0.022(4) -0.002(3) -0.007(3) 0.000(3)
C4 0.065(5) 0.022(4) 0.024(4) 0.001(3) -0.007(3) -0.007(3)
C5 0.065(5) 0.028(4) 0.027(4) 0.001(3) 0.010(3) -0.012(3)
C6 0.040(4) 0.040(4) 0.035(4) -0.005(3) 0.010(3) -0.003(3)
C7 0.039(4) 0.016(3) 0.023(3) -0.001(3) 0.002(3) -0.003(3)
C8 0.033(3) 0.022(3) 0.026(4) 0.003(2) 0.004(2) 0.002(3)
C9 0.032(3) 0.022(3) 0.026(4) -0.002(3) -0.004(3) -0.004(3)
C10 0.031(3) 0.022(3) 0.022(3) -0.001(3) 0.004(2) -0.007(3)
C11 0.031(3) 0.023(3) 0.020(3) -0.005(3) -0.001(2) -0.002(3)
C12 0.036(3) 0.021(3) 0.028(4) 0.002(3) -0.010(3) -0.004(3)
C13 0.026(3) 0.021(3) 0.023(3) -0.002(2) -0.001(2) -0.004(3)
C14 0.025(3) 0.026(3) 0.023(3) -0.004(2) -0.006(2) -0.003(3)
C15 0.028(3) 0.026(4) 0.024(4) 0.001(3) -0.004(2) -0.003(3)
C16 0.034(4) 0.024(4) 0.032(4) -0.010(3) -0.006(3) 0.002(3)
C17 0.034(4) 0.026(4) 0.034(4) -0.010(3) -0.013(3) 0.008(3)
C18 0.024(3) 0.034(4) 0.036(4) -0.005(3) -0.012(3) 0.001(3)
C19 0.026(3) 0.029(4) 0.033(4) -0.005(3) -0.006(3) -0.004(3)
C20 0.031(3) 0.028(4) 0.034(4) -0.003(3) -0.006(3) 0.005(3)
C21 0.036(3) 0.032(4) 0.029(4) -0.006(3) -0.008(3) 0.000(3)
C22 0.051(4) 0.031(4) 0.043(4) -0.001(3) -0.025(3) -0.002(3)
C23 0.084(5) 0.037(4) 0.040(4) -0.008(4) -0.038(4) -0.003(4)
C24 0.065(4) 0.024(4) 0.041(4) -0.003(3) -0.016(3) -0.017(3)
C25 0.045(4) 0.020(3) 0.026(4) 0.004(3) -0.002(3) -0.003(3)
C26 0.025(3) 0.031(4) 0.023(3) -0.005(3) 0.001(2) -0.006(3)
C27 0.030(3) 0.028(4) 0.020(3) 0.003(3) -0.006(2) 0.000(3)
C28 0.045(4) 0.025(4) 0.029(4) -0.008(3) -0.011(3) -0.003(3)
C29 0.046(4) 0.042(4) 0.030(4) -0.009(3) -0.008(3) 0.004(3)
C30 0.056(4) 0.038(4) 0.036(4) -0.003(3) -0.007(3) 0.001(3)
C31 0.096(6) 0.120(8) 0.032(5) 0.059(6) -0.002(4) 0.007(5)
C32 0.038(13) 0.054(11) 0.043(9) -0.007(8) -0.020(9) -0.003(8)
C32' 0.026(13) 0.053(14) 0.019(8) 0.003(8) -0.012(9) 0.010(9)
C33 0.054(4) 0.052(5) 0.039(5) 0.002(3) -0.008(3) 0.003(4)
C34 0.058(10) 0.046(10) 0.038(9) -0.001(7) -0.010(7) -0.006(7)
C34' 0.056(12) 0.031(10) 0.028(9) -0.012(7) -0.008(8) 0.006(7)
C35 0.047(4) 0.055(5) 0.039(5) -0.005(3) -0.005(3) -0.003(4)
C36 0.066(11) 0.037(9) 0.041(9) 0.003(7) -0.004(7) -0.008(7)
C36' 0.044(11) 0.041(11) 0.034(10) -0.008(7) -0.001(7) -0.008(8)
C37 0.050(4) 0.052(5) 0.029(4) -0.001(3) -0.002(3) -0.005(4)
C38 0.049(9) 0.045(9) 0.053(9) -0.012(6) -0.010(7) -0.009(7)
C38' 0.028(10) 0.048(11) 0.047(11) -0.014(7) -0.001(7) 0.002(8)
C39 0.076(5) 0.070(6) 0.030(4) -0.015(4) 0.003(3) -0.004(4)
C40 0.041(3) 0.030(4) 0.030(4) 0.001(3) -0.008(3) -0.003(3)
C41 0.058(4) 0.034(4) 0.048(5) 0.002(3) -0.016(3) -0.005(4)
C42 0.122(7) 0.107(8) 0.051(6) 0.061(6) -0.001(5) 0.020(6)
C43 0.162(9) 0.073(7) 0.043(6) 0.047(6) -0.017(5) -0.008(5)
C44 0.060(5) 0.076(6) 0.039(5) -0.006(4) -0.005(3) -0.003(5)
C45 0.064(12) 0.045(10) 0.056(10) -0.016(7) -0.013(8) 0.015(8)
C45' 0.066(17) 0.067(18) 0.025(12) 0.008(11) -0.006(11) 0.014(11)
C46 0.055(5) 0.090(7) 0.045(5) -0.012(4) -0.006(4) 0.003(5)
C47 0.065(11) 0.052(9) 0.043(9) -0.012(7) -0.015(7) -0.001(7)
C47' 0.041(12) 0.055(13) 0.033(11) -0.012(9) -0.011(8) 0.000(9)
C48 0.062(5) 0.078(6) 0.049(5) -0.011(4) -0.009(4) -0.002(5)
C49 0.089(13) 0.073(12) 0.062(11) -0.020(9) -0.020(9) 0.005(9)
C49' 0.045(14) 0.083(19) 0.055(15) 0.001(11) -0.001(10) -0.013(13)
C50 0.102(6) 0.100(7) 0.036(5) -0.020(5) -0.011(4) 0.011(5)
C51 0.026(3) 0.035(4) 0.035(4) -0.004(3) -0.002(3) -0.008(3)
C52 0.039(4) 0.047(4) 0.036(4) -0.003(3) 0.000(3) -0.015(3)
C53 0.053(4) 0.055(5) 0.033(4) 0.008(3) 0.001(3) -0.013(4)
C54 0.043(4) 0.063(5) 0.050(5) -0.006(3) 0.013(3) -0.025(4)
C55 0.073(5) 0.057(5) 0.034(4) 0.013(4) 0.006(3) -0.018(4)
C56 0.059(5) 0.097(7) 0.044(5) -0.014(4) 0.013(4) -0.027(5)
C57 0.066(5) 0.076(6) 0.038(5) -0.004(4) 0.011(3) -0.015(4)
C58 0.076(5) 0.114(8) 0.043(5) 0.002(5) 0.017(4) -0.020(5)
C59 0.045(4) 0.098(7) 0.049(5) 0.005(4) 0.001(3) -0.032(5)
C60 0.090(6) 0.145(10) 0.048(6) 0.017(6) 0.015(4) -0.024(6)
C61 0.071(5) 0.119(8) 0.047(5) 0.000(5) -0.001(4) -0.041(5)
C62 0.043(4) 0.039(4) 0.034(4) -0.007(3) -0.003(3) 0.002(3)
C63 0.042(4) 0.043(4) 0.044(5) -0.002(3) 0.002(3) -0.001(4)
C64 0.064(4) 0.063(5) 0.031(4) 0.005(4) 0.002(3) 0.000(4)
C65 0.067(5) 0.052(5) 0.043(5) 0.009(4) 0.003(4) -0.006(4)
C66 0.063(4) 0.051(5) 0.041(5) 0.014(4) 0.000(3) -0.003(4)
C67 0.096(6) 0.070(6) 0.032(5) 0.025(4) -0.001(4) -0.002(4)
C68 0.072(5) 0.049(5) 0.043(5) 0.009(4) 0.003(4) 0.001(4)
C69 0.092(6) 0.067(6) 0.037(5) 0.016(4) 0.007(4) -0.006(4)
C70 0.078(5) 0.063(6) 0.038(5) 0.005(4) 0.009(4) -0.003(4)
C71 0.114(7) 0.097(8) 0.043(6) 0.008(5) 0.009(5) -0.018(5)
C72 0.134(8) 0.137(10) 0.051(7) -0.016(7) 0.007(5) -0.022(6)
O4 0.073(3) 0.040(3) 0.046(3) 0.000(2) -0.012(2) -0.020(3)
O5 0.111(4) 0.038(3) 0.056(4) -0.011(3) 0.031(3) -0.029(3)
O6 0.088(3) 0.033(3) 0.064(4) -0.015(3) 0.040(3) -0.019(3)
O10 0.044(2) 0.033(3) 0.036(3) 0.001(2) 0.007(2) -0.015(2)
O11 0.055(2) 0.025(2) 0.024(2) -0.003(2) 0.005(2) 0.002(2)
O12 0.041(2) 0.028(3) 0.033(3) 0.005(2) 0.000(2) 0.007(2)
O16 0.040(2) 0.034(3) 0.059(3) -0.008(2) -0.022(2) 0.015(2)
O17 0.043(3) 0.041(3) 0.057(3) -0.012(2) -0.031(2) 0.023(2)
O18 0.036(2) 0.030(3) 0.060(3) -0.004(2) -0.022(2) -0.004(2)
O22 0.072(3) 0.044(3) 0.053(3) 0.001(2) -0.045(3) -0.010(3)
O23 0.094(4) 0.055(3) 0.052(3) 0.009(3) -0.047(3) -0.023(3)
O24 0.080(3) 0.049(3) 0.051(3) 0.000(3) -0.031(3) -0.021(3)
O1S 0.064(3) 0.033(3) 0.045(3) -0.003(2) -0.021(2) 0.003(2)
C1S 0.216(12) 0.080(7) 0.045(6) -0.069(8) -0.070(7) 0.019(5)
C2S 0.218(13) 0.151(12) 0.085(8) -0.093(10) 0.082(8) -0.080(8)
O2S 0.058(3) 0.115(5) 0.067(4) 0.014(3) -0.004(3) -0.021(4)
C3S 0.092(6) 0.096(8) 0.061(6) 0.008(5) -0.009(5) -0.013(6)
C4S 0.093(6) 0.091(7) 0.090(7) 0.004(5) -0.010(5) -0.039(6)
O3S 0.048(6) 0.142(9) 0.142(9) 0.042(5) 0.003(6) -0.050(7)
C5S 0.074(8) 0.086(9) 0.068(8) 0.035(7) 0.039(7) 0.007(7)
C6S 0.050(7) 0.088(9) 0.041(7) -0.024(6) 0.026(6) 0.004(7)
O4W 0.050(2) 0.037(3) 0.052(3) -0.012(2) 0.004(2) 0.005(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.4799(5) 0.4834(5) 0.6410(2) 0.036(2) Uani d . 1 . C
C2 0.5799(5) 0.4081(5) 0.6632(2) 0.037(2) Uani d . 1 . C
H2 0.5763(5) 0.3387(5) 0.6520(2) 0.045 Uiso calc R 1 . H
C3 0.6929(5) 0.4462(5) 0.6379(2) 0.0336(15) Uani d . 1 . C
C4 0.7551(5) 0.3997(5) 0.5979(2) 0.037(2) Uani d . 1 . C
C5 0.8576(6) 0.4349(5) 0.5772(2) 0.041(2) Uani d . 1 . C
C6 0.8981(5) 0.5140(5) 0.5973(2) 0.040(2) Uani d . 1 . C
C7 0.8399(5) 0.5639(4) 0.6370(2) 0.0265(14) Uani d . 1 . C
C8 0.8842(4) 0.6528(4) 0.6599(2) 0.0287(14) Uani d . 1 . C
H8 0.9644(4) 0.6508(4) 0.6477(2) 0.034 Uiso calc R 1 . H
C9 0.8280(4) 0.7641(4) 0.6357(2) 0.0267(14) Uani d . 1 . C
C10 0.8718(4) 0.8157(4) 0.5872(2) 0.0252(13) Uani d . 1 . C
C11 0.8219(4) 0.9158(4) 0.5649(2) 0.0246(13) Uani d . 1 . C
C12 0.7279(4) 0.9671(4) 0.5901(2) 0.0282(14) Uani d . 1 . C
C13 0.6819(4) 0.9175(4) 0.6392(2) 0.0233(13) Uani d . 1 . C
C14 0.5798(4) 0.9744(4) 0.6673(2) 0.0246(13) Uani d . 1 . C
H14 0.5829(4) 1.0518(4) 0.6564(2) 0.030 Uiso calc R 1 . H
C15 0.4696(4) 0.9487(5) 0.6482(2) 0.0262(14) Uani d . 1 . C
C16 0.4147(4) 1.0213(5) 0.6100(2) 0.0301(15) Uani d . 1 . C
C17 0.3158(4) 1.0003(5) 0.5917(2) 0.0317(15) Uani d . 1 . C
C18 0.2714(4) 0.9071(5) 0.6133(2) 0.0315(15) Uani d . 1 . C
C19 0.3227(4) 0.8308(5) 0.6524(2) 0.0289(14) Uani d . 1 . C
C20 0.2740(4) 0.7258(5) 0.6746(2) 0.0323(15) Uani d . 1 . C
H20 0.1948(4) 0.7366(5) 0.6665(2) 0.039 Uiso calc R 1 . H
C21 0.3315(4) 0.6344(5) 0.6471(2) 0.0326(15) Uani d . 1 . C
C22 0.2939(5) 0.6170(5) 0.6002(3) 0.041(2) Uani d . 1 . C
C23 0.3476(6) 0.5355(5) 0.5735(3) 0.051(2) Uani d . 1 . C
C24 0.4400(5) 0.4692(5) 0.5934(3) 0.041(2) Uani d . 1 . C
C25 0.7365(5) 0.5301(4) 0.6558(2) 0.0310(15) Uani d . 1 . C
H25 0.6935(5) 0.5643(4) 0.6815(2) 0.037 Uiso calc R 1 . H
C26 0.7339(4) 0.8177(4) 0.6601(2) 0.0262(14) Uani d . 1 . C
H26 0.7041(4) 0.7842(4) 0.6925(2) 0.031 Uiso calc R 1 . H
C27 0.4216(4) 0.8558(5) 0.6680(2) 0.0270(14) Uani d . 1 . C
H27 0.4582(4) 0.8066(5) 0.6937(2) 0.032 Uiso calc R 1 . H
C28 0.4245(4) 0.5672(4) 0.6659(2) 0.0324(15) Uani d . 1 . C
H28 0.4515(4) 0.5785(4) 0.6968(2) 0.039 Uiso calc R 1 . H
C29 0.5741(5) 0.3861(5) 0.7237(2) 0.040(2) Uani d . 1 . C
H29A 0.4994(5) 0.3680(5) 0.7372(2) 0.048 Uiso calc R 1 . H
H29B 0.5854(5) 0.4511(5) 0.7364(2) 0.048 Uiso calc R 1 . H
C30 0.6629(5) 0.2935(5) 0.7456(2) 0.044(2) Uani d . 1 . C
H30A 0.6516(5) 0.2296(5) 0.7319(2) 0.053 Uiso calc R 1 . H
H30B 0.7370(5) 0.3125(5) 0.7315(2) 0.053 Uiso calc R 1 . H
C31 0.6632(7) 0.2665(8) 0.8020(3) 0.092(3) Uani d . 1 . C
H31A 0.6173(7) 0.2076(8) 0.8110(3) 0.110 Uiso calc R 1 1 H
H31B 0.7399(7) 0.2343(8) 0.8076(3) 0.110 Uiso calc R 1 1 H
C32 0.6361(14) 0.3229(15) 0.8413(7) 0.044(5) Uani d P 0.55 1 C
H32A 0.5693(14) 0.3715(15) 0.8315(7) 0.053 Uiso calc PR 0.55 1 H
H32B 0.6961(14) 0.3678(15) 0.8399(7) 0.053 Uiso calc PR 0.55 1 H
C32' 0.5841(15) 0.2923(17) 0.8430(7) 0.034(5) Uani d P 0.45 2 C
H32C 0.5220(15) 0.2507(17) 0.8428(7) 0.041 Uiso calc PR 0.45 2 H
H32D 0.5549(15) 0.3674(17) 0.8332(7) 0.041 Uiso calc PR 0.45 2 H
C33 0.6131(5) 0.2784(6) 0.8988(3) 0.050(2) Uani d . 1 . C
H33A 0.5509(5) 0.2357(6) 0.9012(3) 0.060 Uiso calc R 1 1 H
H33B 0.6787(5) 0.2287(6) 0.9092(3) 0.060 Uiso calc R 1 1 H
C34 0.5867(12) 0.3477(12) 0.9392(5) 0.048(4) Uani d P 0.55 1 C
H34A 0.5248(12) 0.4013(12) 0.9277(5) 0.057 Uiso calc PR 0.55 1 H
H34B 0.6516(12) 0.3858(12) 0.9393(5) 0.057 Uiso calc PR 0.55 1 H
C34' 0.5246(14) 0.3021(13) 0.9427(6) 0.039(4) Uani d P 0.45 2 C
H34C 0.4862(14) 0.3734(13) 0.9315(6) 0.046 Uiso calc PR 0.45 2 H
H34D 0.4694(14) 0.2519(13) 0.9447(6) 0.046 Uiso calc PR 0.45 2 H
C35 0.5553(5) 0.2988(5) 0.9959(3) 0.047(2) Uani d . 1 . C
H35A 0.4908(5) 0.2602(5) 0.9959(3) 0.057 Uiso calc R 1 1 H
H35B 0.6174(5) 0.2459(5) 1.0076(3) 0.057 Uiso calc R 1 1 H
C36 0.5283(13) 0.3690(11) 1.0350(5) 0.049(4) Uani d P 0.55 1 C
H36A 0.4658(13) 0.4216(11) 1.0234(5) 0.059 Uiso calc PR 0.55 1 H
H36B 0.5926(13) 0.4081(11) 1.0349(5) 0.059 Uiso calc PR 0.55 1 H
C36' 0.4657(13) 0.3210(14) 1.0391(6) 0.039(4) Uani d P 0.45 2 C
H36C 0.4249(13) 0.3910(14) 1.0276(6) 0.047 Uiso calc PR 0.45 2 H
H36D 0.4128(13) 0.2684(14) 1.0417(6) 0.047 Uiso calc PR 0.45 2 H
C37 0.4980(5) 0.3202(5) 1.0913(2) 0.045(2) Uani d . 1 . C
H37A 0.4327(5) 0.2825(5) 1.0916(2) 0.053 Uiso calc R 1 1 H
H37B 0.5599(5) 0.2666(5) 1.1027(2) 0.053 Uiso calc R 1 1 H
C38 0.4730(12) 0.3918(11) 1.1311(5) 0.048(3) Uani d P 0.55 1 C
H38A 0.4131(12) 0.4469(11) 1.1189(5) 0.057 Uiso calc PR 0.55 1 H
H38B 0.5393(12) 0.4277(11) 1.1315(5) 0.057 Uiso calc PR 0.55 1 H
C38' 0.4100(12) 0.3443(14) 1.1346(6) 0.041(4) Uani d P 0.45 2 C
H38C 0.3701(12) 0.4145(14) 1.1226(6) 0.050 Uiso calc PR 0.45 2 H
H38D 0.3562(12) 0.2926(14) 1.1373(6) 0.050 Uiso calc PR 0.45 2 H
C39 0.4387(6) 0.3452(6) 1.1876(3) 0.059(2) Uani d . 1 . C
C40 0.8787(4) 0.6337(5) 0.7197(2) 0.0339(15) Uani d . 1 . C
H40A 0.8016(4) 0.6254(5) 0.7336(2) 0.041 Uiso calc R 1 . H
H40B 0.9001(4) 0.6962(5) 0.7315(2) 0.041 Uiso calc R 1 . H
C41 0.9559(5) 0.5338(5) 0.7420(3) 0.047(2) Uani d . 1 . C
H41A 0.9401(5) 0.4737(5) 0.7264(3) 0.057 Uiso calc R 1 . H
H41B 1.0334(5) 0.5461(5) 0.7307(3) 0.057 Uiso calc R 1 . H
C42 0.9469(7) 0.5030(8) 0.7990(3) 0.105(4) Uani d . 1 . C
H42A 0.9078(7) 0.4394(8) 0.8047(3) 0.126 Uiso calc R 1 . H
H42B 1.0239(7) 0.4770(8) 0.8072(3) 0.126 Uiso calc R 1 . H
C43 0.9049(8) 0.5539(7) 0.8399(3) 0.098(3) Uani d . 1 . C
H43A 0.8280(8) 0.5812(7) 0.8320(3) 0.117 Uiso calc R 1 . H
H43B 0.9450(8) 0.6168(7) 0.8353(3) 0.117 Uiso calc R 1 . H
C44 0.8973(6) 0.5174(6) 0.8955(3) 0.059(2) Uani d . 1 . C
H44A 0.8402(6) 0.4684(6) 0.9022(3) 0.071 Uiso calc R 1 1 H
H44B 0.9684(6) 0.4739(6) 0.9030(3) 0.071 Uiso calc R 1 1 H
C45 0.8744(13) 0.5840(12) 0.9348(6) 0.057(4) Uani d P 0.60 1 C
H45A 0.8141(13) 0.6393(12) 0.9233(6) 0.068 Uiso calc PR 0.60 1 H
H45B 0.9408(13) 0.6200(12) 0.9347(6) 0.068 Uiso calc PR 0.60 1 H
C45' 0.8131(18) 0.544(2) 0.9405(7) 0.057(6) Uani d P 0.40 2 C
H45C 0.7783(18) 0.617(2) 0.9296(7) 0.068 Uiso calc PR 0.40 2 H
H45D 0.7544(18) 0.498(2) 0.9425(7) 0.068 Uiso calc PR 0.40 2 H
C46 0.8421(6) 0.5386(7) 0.9918(3) 0.064(2) Uani d . 1 . C
H46A 0.7766(6) 0.5012(7) 0.9918(3) 0.077 Uiso calc R 1 1 H
H46B 0.9031(6) 0.4843(7) 1.0035(3) 0.077 Uiso calc R 1 1 H
C47 0.8173(12) 0.6056(11) 1.0307(5) 0.053(4) Uani d P 0.60 1 C
H47A 0.7561(12) 0.6595(11) 1.0189(5) 0.064 Uiso calc PR 0.60 1 H
H47B 0.8826(12) 0.6434(11) 1.0303(5) 0.064 Uiso calc PR 0.60 1 H
C47' 0.7513(15) 0.5633(16) 1.0361(6) 0.043(5) Uani d P 0.40 2 C
H47C 0.7113(15) 0.6337(16) 1.0246(6) 0.052 Uiso calc PR 0.40 2 H
H47D 0.6974(15) 0.5115(16) 1.0393(6) 0.052 Uiso calc PR 0.40 2 H
C48 0.7859(6) 0.5625(7) 1.0873(3) 0.063(2) Uani d . 1 . C
H48A 0.7198(6) 0.5256(7) 1.0881(3) 0.076 Uiso calc R 1 1 H
H48B 0.8467(6) 0.5084(7) 1.0994(3) 0.076 Uiso calc R 1 1 H
C49 0.7626(15) 0.6327(13) 1.1251(6) 0.074(5) Uani d P 0.60 1 C
H49A 0.7019(15) 0.6867(13) 1.1126(6) 0.089 Uiso calc PR 0.60 1 H
H49B 0.8286(15) 0.6699(13) 1.1237(6) 0.089 Uiso calc PR 0.60 1 H
C49' 0.6983(16) 0.588(2) 1.1343(8) 0.062(6) Uani d P 0.40 2 C
H49C 0.6553(16) 0.656(2) 1.1222(8) 0.074 Uiso calc PR 0.40 2 H
H49D 0.6461(16) 0.534(2) 1.1391(8) 0.074 Uiso calc PR 0.40 2 H
C50 0.7299(7) 0.5930(7) 1.1844(3) 0.081(3) Uani d . 1 . C
C51 0.5802(4) 0.9522(5) 0.7267(2) 0.0316(15) Uani d . 1 . C
H51A 0.6509(4) 0.9695(5) 0.7364(2) 0.038 Uiso calc R 1 . H
H51B 0.5771(4) 0.8758(5) 0.7387(2) 0.038 Uiso calc R 1 . H
C52 0.4828(5) 1.0150(5) 0.7560(2) 0.040(2) Uani d . 1 . C
H52A 0.4851(5) 1.0914(5) 0.7440(2) 0.048 Uiso calc R 1 . H
H52B 0.4118(5) 0.9969(5) 0.7470(2) 0.048 Uiso calc R 1 . H
C53 0.4866(5) 0.9922(6) 0.8146(2) 0.048(2) Uani d . 1 . C
H53A 0.5564(5) 1.0140(6) 0.8229(2) 0.057 Uiso calc R 1 . H
H53B 0.4910(5) 0.9148(6) 0.8254(2) 0.057 Uiso calc R 1 . H
C54 0.3917(5) 1.0431(6) 0.8487(3) 0.051(2) Uani d . 1 . C
H54A 0.3859(5) 1.1206(6) 0.8380(3) 0.062 Uiso calc R 1 . H
H54B 0.3217(5) 1.0197(6) 0.8418(3) 0.062 Uiso calc R 1 . H
C55 0.4029(5) 1.0185(6) 0.9070(3) 0.056(2) Uani d . 1 . C
H55A 0.4094(5) 0.9409(6) 0.9172(3) 0.067 Uiso calc R 1 . H
H55B 0.4737(5) 1.0413(6) 0.9134(3) 0.067 Uiso calc R 1 . H
C56 0.3146(6) 1.0649(7) 0.9427(3) 0.066(2) Uani d . 1 . C
H56A 0.2444(6) 1.0396(7) 0.9375(3) 0.079 Uiso calc R 1 . H
H56B 0.3058(6) 1.1423(7) 0.9316(3) 0.079 Uiso calc R 1 . H
C57 0.3284(6) 1.0439(6) 1.0002(3) 0.061(2) Uani d . 1 . C
H57A 0.3366(6) 0.9665(6) 1.0114(3) 0.073 Uiso calc R 1 . H
H57B 0.3988(6) 1.0688(6) 1.0055(3) 0.073 Uiso calc R 1 . H
C58 0.2403(6) 1.0909(7) 1.0357(3) 0.080(3) Uani d . 1 . C
H58A 0.1702(6) 1.0654(7) 1.0305(3) 0.096 Uiso calc R 1 . H
H58B 0.2315(6) 1.1682(7) 1.0240(3) 0.096 Uiso calc R 1 . H
C59 0.2528(5) 1.0719(7) 1.0932(3) 0.063(2) Uani d . 1 . C
H59A 0.2654(5) 0.9947(7) 1.1046(3) 0.076 Uiso calc R 1 . H
H59B 0.3207(5) 1.1011(7) 1.0986(3) 0.076 Uiso calc R 1 . H
C60 0.1606(7) 1.1156(8) 1.1285(3) 0.098(3) Uani d . 1 . C
H60A 0.0932(7) 1.0854(8) 1.1233(3) 0.117 Uiso calc R 1 . H
H60B 0.1471(7) 1.1925(8) 1.1163(3) 0.117 Uiso calc R 1 . H
C61 0.1713(6) 1.0998(7) 1.1868(3) 0.077(3) Uani d . 1 . C
H61A 0.184(4) 1.0242(7) 1.2002(4) 0.116 Uiso calc R 1 . H
H61B 0.1032(18) 1.131(4) 1.2040(4) 0.116 Uiso calc R 1 . H
H61C 0.234(3) 1.134(3) 1.1935(3) 0.116 Uiso calc R 1 . H
C62 0.2746(5) 0.6966(5) 0.7351(2) 0.040(2) Uani d . 1 . C
H62A 0.2471(5) 0.6270(5) 0.7458(2) 0.047 Uiso calc R 1 . H
H62B 0.3522(5) 0.6885(5) 0.7441(2) 0.047 Uiso calc R 1 . H
C63 0.2061(5) 0.7748(5) 0.7677(2) 0.045(2) Uani d . 1 . C
H63A 0.2293(5) 0.8459(5) 0.7560(2) 0.054 Uiso calc R 1 . H
H63B 0.1270(5) 0.7786(5) 0.7617(2) 0.054 Uiso calc R 1 . H
C64 0.2190(5) 0.7439(6) 0.8247(3) 0.055(2) Uani d . 1 . C
H64A 0.2039(5) 0.6696(6) 0.8346(3) 0.066 Uiso calc R 1 . H
H64B 0.2978(5) 0.7454(6) 0.8299(3) 0.066 Uiso calc R 1 . H
C65 0.1519(6) 0.8050(6) 0.8622(3) 0.056(2) Uani d . 1 . C
H65A 0.0731(6) 0.8048(6) 0.8568(3) 0.068 Uiso calc R 1 . H
H65B 0.1682(6) 0.8790(6) 0.8531(3) 0.068 Uiso calc R 1 . H
C66 0.1652(5) 0.7706(6) 0.9195(3) 0.054(2) Uani d . 1 . C
H66A 0.1545(5) 0.6950(6) 0.9276(3) 0.065 Uiso calc R 1 . H
H66B 0.2431(5) 0.7753(6) 0.9248(3) 0.065 Uiso calc R 1 . H
C67 0.0948(6) 0.8246(6) 0.9593(3) 0.070(2) Uani d . 1 . C
H67A 0.1063(6) 0.9000(6) 0.9511(3) 0.084 Uiso calc R 1 . H
H67B 0.0170(6) 0.8208(6) 0.9533(3) 0.084 Uiso calc R 1 . H
C68 0.1053(6) 0.7914(6) 1.0160(3) 0.058(2) Uani d . 1 . C
H68A 0.0984(6) 0.7150(6) 1.0237(3) 0.069 Uiso calc R 1 . H
H68B 0.1820(6) 0.7993(6) 1.0222(3) 0.069 Uiso calc R 1 . H
C69 0.0319(6) 0.8408(6) 1.0559(3) 0.069(2) Uani d . 1 . C
H69A 0.0379(6) 0.9174(6) 1.0476(3) 0.083 Uiso calc R 1 . H
H69B -0.0446(6) 0.8319(6) 1.0498(3) 0.083 Uiso calc R 1 . H
C70 0.0411(6) 0.8109(6) 1.1118(3) 0.062(2) Uani d . 1 . C
H70A 0.1177(6) 0.8188(6) 1.1181(3) 0.075 Uiso calc R 1 . H
H70B 0.0333(6) 0.7347(6) 1.1205(3) 0.075 Uiso calc R 1 . H
C71 -0.0329(7) 0.8638(8) 1.1500(3) 0.087(3) Uani d . 1 . C
H71A -0.1094(7) 0.8553(8) 1.1438(3) 0.104 Uiso calc R 1 . H
H71B -0.0256(7) 0.9400(8) 1.1410(3) 0.104 Uiso calc R 1 . H
C72 -0.0236(8) 0.8348(9) 1.2069(3) 0.108(3) Uani d . 1 . C
H72A -0.087(3) 0.870(4) 1.2254(3) 0.161 Uiso calc R 1 . H
H72B 0.045(3) 0.857(5) 1.2157(5) 0.161 Uiso calc R 1 . H
H72C -0.022(6) 0.7583(10) 1.2169(5) 0.161 Uiso calc R 1 . H
O4 0.7211(4) 0.3190(3) 0.5760(2) 0.0514(12) Uani d . 1 . O
H4 0.660(3) 0.340(2) 0.564(3) 0.077 Uiso calc R 1 . H
O5 0.9156(4) 0.3913(4) 0.5356(2) 0.0683(15) Uani d . 1 . O
H5 0.909(6) 0.3269(14) 0.5395(16) 0.102 Uiso calc R 1 . H
O6 1.0043(4) 0.5414(4) 0.5750(2) 0.0629(14) Uani d . 1 . O
H6 1.008(3) 0.6053(16) 0.575(3) 0.094 Uiso calc R 1 . H
O10 0.9656(3) 0.7673(3) 0.5609(2) 0.0378(11) Uani d . 1 . O
H10 0.9468(10) 0.721(4) 0.546(2) 0.057 Uiso calc R 1 . H
O11 0.8705(3) 0.9609(3) 0.51623(15) 0.0359(10) Uani d . 1 . O
H11 0.857(4) 1.0267(3) 0.5126(10) 0.054 Uiso calc R 1 . H
O12 0.6878(3) 1.0648(3) 0.5639(2) 0.0368(11) Uani d . 1 . O
H12 0.6200(11) 1.077(2) 0.572(2) 0.055 Uiso calc R 1 . H
O16 0.4607(3) 1.1148(3) 0.5883(2) 0.0452(12) Uani d . 1 . O
H16 0.415(2) 1.155(2) 0.570(2) 0.068 Uiso calc R 1 . H
O17 0.2661(3) 1.0774(3) 0.5542(2) 0.0483(13) Uani d . 1 . O
H17 0.213(4) 1.054(2) 0.544(2) 0.072 Uiso calc R 1 . H
O18 0.1713(3) 0.8871(3) 0.5941(2) 0.0414(11) Uani d . 1 . O
H18 0.1200(13) 0.934(3) 0.601(2) 0.062 Uiso calc R 1 . H
O22 0.2041(4) 0.6804(4) 0.5765(2) 0.0542(13) Uani d . 1 . O
H22 0.201(4) 0.666(4) 0.5468(11) 0.081 Uiso calc R 1 . H
O23 0.3075(4) 0.5203(4) 0.5277(2) 0.0642(15) Uani d . 1 . O
H23 0.355(3) 0.534(7) 0.5028(6) 0.096 Uiso calc R 1 . H
O24 0.4945(4) 0.3883(4) 0.5671(2) 0.0577(14) Uani d . 1 . O
H24 0.4491(14) 0.366(4) 0.551(3) 0.087 Uiso calc R 1 . H
O1S 0.3557(4) 1.2876(3) 0.5274(2) 0.0474(12) Uani d D 1 . O
H1S 0.365(6) 1.2243(3) 0.5413(4) 0.071 Uiso calc R 1 . H
C1S 0.3504(9) 1.2939(7) 0.4725(3) 0.108(4) Uani d D 1 . C
H1S1 0.3408(9) 1.3688(7) 0.4557(3) 0.130 Uiso calc R 1 . H
H1S2 0.2863(9) 1.2604(7) 0.4658(3) 0.130 Uiso calc R 1 . H
C2S 0.4542(9) 1.2392(9) 0.4504(4) 0.144(6) Uani d D 1 . C
H2S1 0.452(3) 1.246(6) 0.4128(6) 0.217 Uiso calc R 1 . H
H2S2 0.461(4) 1.1644(18) 0.466(3) 0.217 Uiso calc R 1 . H
H2S3 0.5175(10) 1.271(5) 0.458(3) 0.217 Uiso calc R 1 . H
O2S 0.0239(4) 1.0588(5) 0.6145(2) 0.081(2) Uani d D 1 . O
H2S 0.045(7) 1.118(4) 0.6143(16) 0.122 Uiso calc R 1 . H
C3S -0.0396(6) 1.0265(7) 0.6640(3) 0.085(3) Uani d D 1 . C
H3S1 0.0111(6) 1.0099(7) 0.6922(3) 0.102 Uiso calc R 1 . H
H3S2 -0.0726(6) 0.9616(7) 0.6622(3) 0.102 Uiso calc R 1 . H
C4S -0.1305(6) 1.1115(7) 0.6767(4) 0.090(3) Uani d D 1 . C
H4S1 -0.0984(9) 1.1764(15) 0.678(2) 0.135 Uiso calc R 1 . H
H4S2 -0.169(3) 1.088(2) 0.7106(11) 0.135 Uiso calc R 1 . H
H4S3 -0.184(3) 1.125(3) 0.6501(13) 0.135 Uiso calc R 1 . H
O3S 1.1420(8) 0.2956(11) 0.5890(5) 0.113(4) Uani d PDU 0.50 . O
H3S 1.105(16) 0.246(12) 0.5901(7) 0.169 Uiso calc PR 0.50 . H
C5S 1.1511(11) 0.3135(13) 0.6402(5) 0.086(5) Uani d PDU 0.50 . C
H5S1 1.0817(11) 0.2966(13) 0.6608(5) 0.103 Uiso calc PR 0.50 . H
H5S2 1.1536(11) 0.3902(13) 0.6383(5) 0.103 Uiso calc PR 0.50 . H
C6S 1.2441(9) 0.2581(12) 0.6706(5) 0.062(4) Uani d PDU 0.50 . C
H6S1 1.237(4) 0.1824(15) 0.678(3) 0.093 Uiso calc PR 0.50 . H
H6S2 1.242(5) 0.286(5) 0.7031(18) 0.093 Uiso calc PR 0.50 . H
H6S3 1.3144(10) 0.269(6) 0.6503(16) 0.093 Uiso calc PR 0.50 . H
O4W 0.9055(3) 1.1604(3) 0.5299(2) 0.0477(12) Uani d . 1 . O
H4W1 0.8430 1.1997 0.5483 0.071 Uiso d . 1 . H
H4W2 0.9304 1.2249 0.5112 0.071 Uiso d . 1 . H
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
_geom_angle_publ_flag
C28 C1 C24 117.5(5) y
C28 C1 C2 122.9(5) y
C24 C1 C2 119.7(6) y
C1 C2 C29 113.7(5) y
C1 C2 C3 111.2(5) y
C29 C2 C3 112.9(5) y
C1 C2 H2 106.1(3) ?
C29 C2 H2 106.1(3) ?
C3 C2 H2 106.1(3) ?
C4 C3 C25 117.7(6) y
C4 C3 C2 122.0(6) y
C25 C3 C2 120.3(5) y
O4 C4 C3 123.6(6) y
O4 C4 C5 116.5(6) y
C3 C4 C5 119.9(6) y
C6 C5 O5 120.9(6) y
C6 C5 C4 120.1(6) y
O5 C5 C4 119.0(6) y
C5 C6 C7 122.8(6) y
C5 C6 O6 115.7(6) y
C7 C6 O6 121.5(6) y
C6 C7 C25 116.2(6) y
C6 C7 C8 123.4(5) y
C25 C7 C8 120.5(5) y
C40 C8 C7 113.5(5) y
C40 C8 C9 114.0(5) y
C7 C8 C9 110.3(4) y
C40 C8 H8 106.1(3) ?
C7 C8 H8 106.1(3) ?
C9 C8 H8 106.1(3) ?
C26 C9 C10 117.1(5) y
C26 C9 C8 123.1(5) y
C10 C9 C8 119.8(5) y
O10 C10 C11 119.3(5) y
O10 C10 C9 120.2(5) y
C11 C10 C9 120.4(5) y
C12 C11 C10 121.2(5) y
C12 C11 O11 122.3(5) y
C10 C11 O11 116.6(5) y
O12 C12 C11 115.0(5) y
O12 C12 C13 125.1(5) y
C11 C12 C13 119.8(5) y
C26 C13 C12 117.2(5) y
C26 C13 C14 122.9(5) y
C12 C13 C14 119.9(5) y
C51 C14 C13 113.3(4) y
C51 C14 C15 112.3(4) y
C13 C14 C15 110.3(4) y
C51 C14 H14 106.8(3) ?
C13 C14 H14 106.8(3) ?
C15 C14 H14 106.8(3) ?
C27 C15 C16 117.3(5) y
C27 C15 C14 122.9(5) y
C16 C15 C14 119.8(5) y
C15 C16 O16 119.3(5) y
C15 C16 C17 121.2(6) y
O16 C16 C17 119.5(5) y
C18 C17 O17 123.8(5) y
C18 C17 C16 118.8(5) y
O17 C17 C16 117.3(5) y
C17 C18 C19 122.6(5) y
C17 C18 O18 118.0(5) y
C19 C18 O18 119.4(5) y
C27 C19 C18 115.5(5) y
C27 C19 C20 122.7(5) y
C18 C19 C20 121.7(5) y
C21 C20 C19 111.3(5) y
C21 C20 C62 111.7(5) y
C19 C20 C62 113.2(5) y
C21 C20 H20 106.7(3) ?
C19 C20 H20 106.7(3) ?
C62 C20 H20 106.7(3) ?
C28 C21 C22 117.1(6) y
C28 C21 C20 122.5(5) y
C22 C21 C20 120.4(5) y
O22 C22 C21 122.7(6) y
O22 C22 C23 115.9(5) y
C21 C22 C23 121.3(5) y
O23 C23 C24 120.1(6) y
O23 C23 C22 119.6(5) y
C24 C23 C22 120.2(6) y
O24 C24 C23 120.8(5) y
O24 C24 C1 119.0(5) y
C23 C24 C1 120.2(6) y
C7 C25 C3 123.3(5) y
C7 C25 H25 118.4(3) ?
C3 C25 H25 118.4(3) ?
C13 C26 C9 124.3(5) y
C13 C26 H26 117.9(3) ?
C9 C26 H26 117.9(3) ?
C15 C27 C19 124.5(5) y
C15 C27 H27 117.8(3) ?
C19 C27 H27 117.8(3) ?
C21 C28 C1 123.7(5) y
C21 C28 H28 118.2(4) ?
C1 C28 H28 118.2(3) ?
C2 C29 C30 113.0(5) ?
C2 C29 H29A 109.0(3) ?
C30 C29 H29A 109.0(3) ?
C2 C29 H29B 109.0(3) ?
C30 C29 H29B 109.0(4) ?
H29A C29 H29B 107.8 ?
C31 C30 C29 116.9(6) ?
C31 C30 H30A 108.1(5) ?
C29 C30 H30A 108.1(4) ?
C31 C30 H30B 108.1(5) ?
C29 C30 H30B 108.1(3) ?
H30A C30 H30B 107.3 ?
C32 C31 C30 133.5(11) ?
C32' C31 C30 131.9(9) ?
C32 C31 H31A 103.8(9) ?
C30 C31 H31A 103.8(5) ?
C32 C31 H31B 103.8(8) ?
C30 C31 H31B 103.8(4) ?
H31A C31 H31B 105.4 ?
C31 C32 C33 126.5(14) ?
C31 C32 H32A 105.7(8) ?
C33 C32 H32A 105.7(7) ?
C31 C32 H32B 105.7(8) ?
C33 C32 H32B 105.7(6) ?
H32A C32 H32B 106.1 ?
C31 C32' C33 122.4(13) ?
C31 C32' H32C 106.7(9) ?
C33 C32' H32C 106.7(8) ?
C31 C32' H32D 106.7(9) ?
C33 C32' H32D 106.7(9) ?
H32C C32' H32D 106.6 ?
C34 C33 C32 122.1(10) ?
C32' C33 C34' 121.2(10) ?
C34 C33 H33A 106.8(7) ?
C32 C33 H33A 106.8(6) ?
C34 C33 H33B 106.8(6) ?
C32 C33 H33B 106.8(8) ?
H33A C33 H33B 106.6 ?
C33 C34 C35 119.7(11) ?
C33 C34 H34A 107.4(6) ?
C35 C34 H34A 107.4(6) ?
C33 C34 H34B 107.4(7) ?
C35 C34 H34B 107.4(6) ?
H34A C34 H34B 106.9 ?
C35 C34' C33 120.9(11) ?
C35 C34' H34C 107.1(7) ?
C33 C34' H34C 107.1(6) ?
C35 C34' H34D 107.1(7) ?
C33 C34' H34D 107.1(7) ?
H34C C34' H34D 106.8 ?
C34' C35 C36' 120.0(10) ?
C36 C35 C34 118.7(9) ?
C36 C35 H35A 107.6(7) ?
C34 C35 H35A 107.6(6) ?
C36 C35 H35B 107.6(6) ?
C34 C35 H35B 107.6(6) ?
H35A C35 H35B 107.1 ?
C35 C36 C37 118.6(11) ?
C35 C36 H36A 107.7(6) ?
C37 C36 H36A 107.7(6) ?
C35 C36 H36B 107.7(7) ?
C37 C36 H36B 107.7(7) ?
H36A C36 H36B 107.1 ?
C37 C36' C35 119.2(11) ?
C37 C36' H36C 107.5(7) ?
C35 C36' H36C 107.5(7) ?
C37 C36' H36D 107.5(8) ?
C35 C36' H36D 107.5(7) ?
H36C C36' H36D 107.0 ?
C36' C37 C38' 120.0(9) ?
C38 C37 C36 118.3(9) ?
C38 C37 H37A 107.7(7) ?
C36 C37 H37A 107.7(7) ?
C38 C37 H37B 107.7(6) ?
C36 C37 H37B 107.7(6) ?
H37A C37 H37B 107.1 ?
C37 C38 C39 119.3(10) ?
C37 C38 H38A 107.5(6) ?
C39 C38 H38A 107.5(6) ?
C37 C38 H38B 107.5(6) ?
C39 C38 H38B 107.5(6) ?
H38A C38 H38B 107.0 ?
C39 C38' C37 121.9(11) ?
C39 C38' H38C 106.9(7) ?
C37 C38' H38C 106.9(6) ?
C39 C38' H38D 106.9(8) ?
C37 C38' H38D 106.9(7) ?
H38C C38' H38D 106.7 ?
C8 C40 C41 112.6(5) ?
C8 C40 H40A 109.1(3) ?
C41 C40 H40A 109.1(4) ?
C8 C40 H40B 109.1(3) ?
C41 C40 H40B 109.1(3) ?
H40A C40 H40B 107.8 ?
C42 C41 C40 116.1(6) ?
C42 C41 H41A 108.2(5) ?
C40 C41 H41A 108.2(3) ?
C42 C41 H41B 108.2(5) ?
C40 C41 H41B 108.2(4) ?
H41A C41 H41B 107.4 ?
C43 C42 C41 134.5(8) ?
C43 C42 H42A 103.6(7) ?
C41 C42 H42A 103.6(5) ?
C43 C42 H42B 103.6(6) ?
C41 C42 H42B 103.6(4) ?
H42A C42 H42B 105.3 ?
C42 C43 C44 131.3(8) ?
C42 C43 H43A 104.4(6) ?
C44 C43 H43A 104.4(5) ?
C42 C43 H43B 104.4(7) ?
C44 C43 H43B 104.4(6) ?
H43A C43 H43B 105.6 ?
C45 C44 C43 125.6(9) ?
C43 C44 C45' 133.6(10) ?
C45 C44 H44A 105.9(7) ?
C43 C44 H44A 105.9(6) ?
C45 C44 H44B 105.9(7) ?
C43 C44 H44B 105.9(5) ?
H44A C44 H44B 106.3 ?
C44 C45 C46 121.5(11) ?
C44 C45 H45A 107.0(7) ?
C46 C45 H45A 107.0(7) ?
C44 C45 H45B 107.0(7) ?
C46 C45 H45B 107.0(7) ?
H45A C45 H45B 106.7 ?
C46 C45' C44 123.2(15) ?
C46 C45' H45C 106.5(10) ?
C44 C45' H45C 106.5(9) ?
C46 C45' H45D 106.5(11) ?
C44 C45' H45D 106.5(10) ?
H45C C45' H45D 106.5 ?
C47 C46 C45 121.3(10) ?
C45' C46 C47' 120.5(12) ?
C47 C46 H46A 107.0(7) ?
C45 C46 H46A 107.0(7) ?
C47 C46 H46B 107.0(6) ?
C45 C46 H46B 107.0(7) ?
H46A C46 H46B 106.7 ?
C46 C47 C48 122.3(11) ?
C46 C47 H47A 106.8(6) ?
C48 C47 H47A 106.8(6) ?
C46 C47 H47B 106.8(7) ?
C48 C47 H47B 106.8(6) ?
H47A C47 H47B 106.6 ?
C48 C47' C46 118.4(13) ?
C48 C47' H47C 107.7(9) ?
C46 C47' H47C 107.7(8) ?
C48 C47' H47D 107.7(9) ?
C46 C47' H47D 107.7(8) ?
H47C C47' H47D 107.1 ?
C49 C48 C47 120.3(10) ?
C47' C48 C49' 121.3(12) ?
C49 C48 H48A 107.2(8) ?
C47 C48 H48A 107.2(7) ?
C49 C48 H48B 107.2(7) ?
C47 C48 H48B 107.2(6) ?
H48A C48 H48B 106.9 ?
C48 C49 C50 122.8(12) ?
C48 C49 H49A 106.6(7) ?
C50 C49 H49A 106.6(7) ?
C48 C49 H49B 106.6(8) ?
C50 C49 H49B 106.6(7) ?
H49A C49 H49B 106.6 ?
C50 C49' C48 122.8(14) ?
C50 C49' H49C 106.6(10) ?
C48 C49' H49C 106.6(9) ?
C50 C49' H49D 106.6(11) ?
C48 C49' H49D 106.6(10) ?
H49C C49' H49D 106.6 ?
C14 C51 C52 114.5(4) ?
C14 C51 H51A 108.6(3) ?
C52 C51 H51A 108.6(3) ?
C14 C51 H51B 108.6(3) ?
C52 C51 H51B 108.6(3) ?
H51A C51 H51B 107.6 ?
C53 C52 C51 113.1(5) ?
C53 C52 H52A 109.0(4) ?
C51 C52 H52A 109.0(3) ?
C53 C52 H52B 109.0(3) ?
C51 C52 H52B 109.0(3) ?
H52A C52 H52B 107.8 ?
C52 C53 C54 118.9(5) ?
C52 C53 H53A 107.6(3) ?
C54 C53 H53A 107.6(4) ?
C52 C53 H53B 107.6(4) ?
C54 C53 H53B 107.6(4) ?
H53A C53 H53B 107.0 ?
C55 C54 C53 115.7(5) ?
C55 C54 H54A 108.4(4) ?
C53 C54 H54A 108.4(4) ?
C55 C54 H54B 108.4(4) ?
C53 C54 H54B 108.4(4) ?
H54A C54 H54B 107.4 ?
C56 C55 C54 119.1(6) ?
C56 C55 H55A 107.5(4) ?
C54 C55 H55A 107.5(4) ?
C56 C55 H55B 107.5(4) ?
C54 C55 H55B 107.5(4) ?
H55A C55 H55B 107.0 ?
C55 C56 C57 118.8(6) ?
C55 C56 H56A 107.6(4) ?
C57 C56 H56A 107.6(4) ?
C55 C56 H56B 107.6(4) ?
C57 C56 H56B 107.6(5) ?
H56A C56 H56B 107.0 ?
C58 C57 C56 118.6(6) ?
C58 C57 H57A 107.7(5) ?
C56 C57 H57A 107.7(5) ?
C58 C57 H57B 107.7(5) ?
C56 C57 H57B 107.7(4) ?
H57A C57 H57B 107.1 ?
C57 C58 C59 119.6(7) ?
C57 C58 H58A 107.4(5) ?
C59 C58 H58A 107.4(4) ?
C57 C58 H58B 107.4(5) ?
C59 C58 H58B 107.4(5) ?
H58A C58 H58B 107.0 ?
C60 C59 C58 118.7(6) ?
C60 C59 H59A 107.6(5) ?
C58 C59 H59A 107.6(5) ?
C60 C59 H59B 107.6(5) ?
C58 C59 H59B 107.6(4) ?
H59A C59 H59B 107.1 ?
C59 C60 C61 120.1(7) ?
C59 C60 H60A 107.3(5) ?
C61 C60 H60A 107.3(5) ?
C59 C60 H60B 107.3(5) ?
C61 C60 H60B 107.3(5) ?
H60A C60 H60B 106.9 ?
C60 C61 H61A 109.5(5) ?
C60 C61 H61B 109.5(4) ?
H61A C61 H61B 109.5 ?
C60 C61 H61C 109.5(5) ?
H61A C61 H61C 109.5 ?
H61B C61 H61C 109.5 ?
C63 C62 C20 117.0(5) ?
C63 C62 H62A 108.0(3) ?
C20 C62 H62A 108.0(3) ?
C63 C62 H62B 108.0(3) ?
C20 C62 H62B 108.0(3) ?
H62A C62 H62B 107.3 ?
C64 C63 C62 112.8(5) ?
C64 C63 H63A 109.0(4) ?
C62 C63 H63A 109.0(3) ?
C64 C63 H63B 109.0(4) ?
C62 C63 H63B 109.0(3) ?
H63A C63 H63B 107.8 ?
C65 C64 C63 120.1(6) ?
C65 C64 H64A 107.3(4) ?
C63 C64 H64A 107.3(4) ?
C65 C64 H64B 107.3(4) ?
C63 C64 H64B 107.3(4) ?
H64A C64 H64B 106.9 ?
C64 C65 C66 118.8(6) ?
C64 C65 H65A 107.6(4) ?
C66 C65 H65A 107.6(4) ?
C64 C65 H65B 107.6(4) ?
C66 C65 H65B 107.6(4) ?
H65A C65 H65B 107.0 ?
C67 C66 C65 121.3(5) ?
C67 C66 H66A 107.0(4) ?
C65 C66 H66A 107.0(4) ?
C67 C66 H66B 107.0(4) ?
C65 C66 H66B 107.0(4) ?
H66A C66 H66B 106.7 ?
C68 C67 C66 122.4(6) ?
C68 C67 H67A 106.7(5) ?
C66 C67 H67A 106.7(4) ?
C68 C67 H67B 106.7(4) ?
C66 C67 H67B 106.7(4) ?
H67A C67 H67B 106.6 ?
C69 C68 C67 122.8(6) ?
C69 C68 H68A 106.6(4) ?
C67 C68 H68A 106.6(5) ?
C69 C68 H68B 106.6(4) ?
C67 C68 H68B 106.6(4) ?
H68A C68 H68B 106.6 ?
C70 C69 C68 124.0(6) ?
C70 C69 H69A 106.3(5) ?
C68 C69 H69A 106.3(4) ?
C70 C69 H69B 106.3(4) ?
C68 C69 H69B 106.3(4) ?
H69A C69 H69B 106.4 ?
C69 C70 C71 122.0(7) ?
C69 C70 H70A 106.8(4) ?
C71 C70 H70A 106.8(5) ?
C69 C70 H70B 106.8(5) ?
C71 C70 H70B 106.8(5) ?
H70A C70 H70B 106.7 ?
C70 C71 C72 122.5(8) ?
C70 C71 H71A 106.7(5) ?
C72 C71 H71A 106.7(5) ?
C70 C71 H71B 106.7(5) ?
C72 C71 H71B 106.7(6) ?
H71A C71 H71B 106.6 ?
C71 C72 H72A 109.5(5) ?
C71 C72 H72B 109.5(6) ?
H72A C72 H72B 109.5 ?
C71 C72 H72C 109.5(6) ?
H72A C72 H72C 109.5 ?
H72B C72 H72C 109.5 ?
C4 O4 H4 109.5(3) ?
C5 O5 H5 109.5(3) ?
C6 O6 H6 109.5(3) ?
C10 O10 H10 109.5(3) ?
C11 O11 H11 109.5(3) ?
C12 O12 H12 109.5(3) ?
C16 O16 H16 109.5(3) ?
C17 O17 H17 109.5(3) ?
C18 O18 H18 109.5(3) ?
C22 O22 H22 109.5(3) ?
C23 O23 H23 109.5(4) ?
C24 O24 H24 109.5(3) ?
C1S O1S H1S 109.5(4) ?
O1S C1S C2S 109.2(7) ?
O1S C1S H1S1 109.8(4) ?
C2S C1S H1S1 109.8(6) ?
O1S C1S H1S2 109.8(4) ?
C2S C1S H1S2 109.8(5) ?
H1S1 C1S H1S2 108.3 ?
C1S C2S H2S1 109.5(5) ?
C1S C2S H2S2 109.5(6) ?
H2S1 C2S H2S2 109.5 ?
C1S C2S H2S3 109.5(5) ?
H2S1 C2S H2S3 109.47(6) ?
H2S2 C2S H2S3 109.47(5) ?
C3S O2S H2S 109.5(5) ?
O2S C3S C4S 112.0(7) ?
O2S C3S H3S1 109.2(4) ?
C4S C3S H3S1 109.2(5) ?
O2S C3S H3S2 109.2(5) ?
C4S C3S H3S2 109.2(5) ?
H3S1 C3S H3S2 107.9 ?
C3S C4S H4S1 109.5(5) ?
C3S C4S H4S2 109.5(5) ?
H4S1 C4S H4S2 109.5 ?
C3S C4S H4S3 109.5(5) ?
H4S1 C4S H4S3 109.5 ?
H4S2 C4S H4S3 109.5 ?
C5S O3S H3S 109.5(10) ?
O3S C5S C6S 120.9(12) ?
O3S C5S H5S1 107.1(8) ?
C6S C5S H5S1 107.1(8) ?
O3S C5S H5S2 107.1(10) ?
C6S C5S H5S2 107.1(10) ?
H5S1 C5S H5S2 106.8 ?
C5S C6S H6S1 109.5(10) ?
C5S C6S H6S2 109.5(8) ?
H6S1 C6S H6S2 109.5 ?
C5S C6S H6S3 109.5(8) ?
H6S1 C6S H6S3 109.5 ?
H6S2 C6S H6S3 109.5 ?
H4W1 O4W H4W2 91.8(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C28 1.396(8) y
C1 C24 1.405(8) y
C1 C2 1.525(7) y
C2 C29 1.530(8) y
C2 C3 1.544(8) y
C2 H2 0.98 ?
C3 C4 1.380(8) y
C3 C25 1.409(8) y
C4 O4 1.375(7) y
C4 C5 1.388(8) y
C5 C6 1.368(9) y
C5 O5 1.376(7) y
C6 C7 1.378(8) y
C6 O6 1.405(7) y
C7 C25 1.381(7) y
C7 C8 1.534(8) y
C8 C40 1.513(7) y
C8 C9 1.539(7) y
C8 H8 0.98 ?
C9 C26 1.390(7) y
C9 C10 1.393(7) y
C10 O10 1.382(6) y
C10 C11 1.386(7) y
C11 C12 1.385(7) y
C11 O11 1.390(6) y
C12 O12 1.357(6) y
C12 C13 1.408(7) y
C13 C26 1.381(7) y
C13 C14 1.520(7) y
C14 C51 1.507(7) y
C14 C15 1.548(7) y
C14 H14 0.98 ?
C15 C27 1.377(7) y
C15 C16 1.381(7) y
C16 O16 1.382(6) y
C16 C17 1.393(7) y
C17 C18 1.369(7) y
C17 O17 1.372(6) y
C18 C19 1.400(7) y
C18 O18 1.412(6) y
C19 C27 1.382(7) y
C19 C20 1.524(8) y
C20 C21 1.516(8) y
C20 C62 1.539(8) y
C20 H20 0.98 ?
C21 C28 1.387(7) y
C21 C22 1.391(8) y
C22 O22 1.383(6) y
C22 C23 1.392(9) y
C23 O23 1.370(7) y
C23 C24 1.386(8) y
C24 O24 1.383(7) y
C25 H25 0.93 ?
C26 H26 0.93 ?
C27 H27 0.93 ?
C28 H28 0.93 ?
C29 C30 1.547(8) ?
C29 H29A 0.97 ?
C29 H29B 0.97 ?
C30 C31 1.435(9) ?
C30 H30A 0.97 ?
C30 H30B 0.97 ?
C31 C32 1.33(2) ?
C31 C32' 1.40(2) ?
C31 H31A 0.97 ?
C31 H31B 0.97 ?
C32 C33 1.50(2) ?
C32 H32A 0.97 ?
C32 H32B 0.97 ?
C32' C33 1.49(2) ?
C32' H32C 0.97 ?
C32' H32D 0.97 ?
C33 C34 1.459(14) ?
C33 C34' 1.51(2) ?
C33 H33A 0.97 ?
C33 H33B 0.97 ?
C34 C35 1.517(14) ?
C34 H34A 0.97 ?
C34 H34B 0.97 ?
C34' C35 1.45(2) ?
C34' H34C 0.97 ?
C34' H34D 0.97 ?
C35 C36 1.442(14) ?
C35 C36' 1.50(2) ?
C35 H35A 0.97 ?
C35 H35B 0.97 ?
C36 C37 1.504(14) ?
C36 H36A 0.97 ?
C36 H36B 0.97 ?
C36' C37 1.435(15) ?
C36' H36C 0.97 ?
C36' H36D 0.97 ?
C37 C38 1.467(14) ?
C37 C38' 1.499(15) ?
C37 H37A 0.97 ?
C37 H37B 0.97 ?
C38 C39 1.512(15) ?
C38 H38A 0.97 ?
C38 H38B 0.97 ?
C38' C39 1.44(2) ?
C38' H38C 0.97 ?
C38' H38D 0.97 ?
C40 C41 1.529(7) ?
C40 H40A 0.97 ?
C40 H40B 0.97 ?
C41 C42 1.450(10) ?
C41 H41A 0.97 ?
C41 H41B 0.97 ?
C42 C43 1.348(11) ?
C42 H42A 0.97 ?
C42 H42B 0.97 ?
C43 C44 1.424(10) ?
C43 H43A 0.97 ?
C43 H43B 0.97 ?
C44 C45 1.41(2) ?
C44 C45' 1.51(2) ?
C44 H44A 0.97 ?
C44 H44B 0.97 ?
C45 C46 1.51(2) ?
C45 H45A 0.97 ?
C45 H45B 0.97 ?
C45' C46 1.39(2) ?
C45' H45C 0.97 ?
C45' H45D 0.97 ?
C46 C47 1.409(14) ?
C46 C47' 1.54(2) ?
C46 H46A 0.97 ?
C46 H46B 0.97 ?
C47 C48 1.493(14) ?
C47 H47A 0.97 ?
C47 H47B 0.97 ?
C47' C48 1.42(2) ?
C47' H47C 0.97 ?
C47' H47D 0.97 ?
C48 C49 1.41(2) ?
C48 C49' 1.57(2) ?
C48 H48A 0.97 ?
C48 H48B 0.97 ?
C49 C50 1.55(2) ?
C49 H49A 0.97 ?
C49 H49B 0.97 ?
C49' C50 1.40(2) ?
C49' H49C 0.97 ?
C49' H49D 0.97 ?
C51 C52 1.534(7) ?
C51 H51A 0.97 ?
C51 H51B 0.97 ?
C52 C53 1.492(8) ?
C52 H52A 0.97 ?
C52 H52B 0.97 ?
C53 C54 1.512(8) ?
C53 H53A 0.97 ?
C53 H53B 0.97 ?
C54 C55 1.494(9) ?
C54 H54A 0.97 ?
C54 H54B 0.97 ?
C55 C56 1.463(8) ?
C55 H55A 0.97 ?
C55 H55B 0.97 ?
C56 C57 1.479(9) ?
C56 H56A 0.97 ?
C56 H56B 0.97 ?
C57 C58 1.461(9) ?
C57 H57A 0.97 ?
C57 H57B 0.97 ?
C58 C59 1.477(9) ?
C58 H58A 0.97 ?
C58 H58B 0.97 ?
C59 C60 1.472(9) ?
C59 H59A 0.97 ?
C59 H59B 0.97 ?
C60 C61 1.495(10) ?
C60 H60A 0.97 ?
C60 H60B 0.97 ?
C61 H61A 0.96 ?
C61 H61B 0.96 ?
C61 H61C 0.96 ?
C62 C63 1.515(8) ?
C62 H62A 0.97 ?
C62 H62B 0.97 ?
C63 C64 1.471(8) ?
C63 H63A 0.97 ?
C63 H63B 0.97 ?
C64 C65 1.456(9) ?
C64 H64A 0.97 ?
C64 H64B 0.97 ?
C65 C66 1.481(9) ?
C65 H65A 0.97 ?
C65 H65B 0.97 ?
C66 C67 1.465(9) ?
C66 H66A 0.97 ?
C66 H66B 0.97 ?
C67 C68 1.463(9) ?
C67 H67A 0.97 ?
C67 H67B 0.97 ?
C68 C69 1.454(9) ?
C68 H68A 0.97 ?
C68 H68B 0.97 ?
C69 C70 1.435(9) ?
C69 H69A 0.97 ?
C69 H69B 0.97 ?
C70 C71 1.450(9) ?
C70 H70A 0.97 ?
C70 H70B 0.97 ?
C71 C72 1.458(10) ?
C71 H71A 0.97 ?
C71 H71B 0.97 ?
C72 H72A 0.96 ?
C72 H72B 0.96 ?
C72 H72C 0.96 ?
O4 H4 0.82 ?
O5 H5 0.82 ?
O6 H6 0.82 ?
O10 H10 0.82 ?
O11 H11 0.82 ?
O12 H12 0.82 ?
O16 H16 0.82 ?
O17 H17 0.82 ?
O18 H18 0.82 ?
O22 H22 0.82 ?
O23 H23 0.82 ?
O24 H24 0.82 ?
O1S C1S 1.411(7) ?
O1S H1S 0.82 ?
C1S C2S 1.456(8) ?
C1S H1S1 0.97 ?
C1S H1S2 0.97 ?
C2S H2S1 0.96 ?
C2S H2S2 0.96 ?
C2S H2S3 0.96 ?
O2S C3S 1.443(7) ?
O2S H2S 0.82 ?
C3S C4S 1.483(7) ?
C3S H3S1 0.97 ?
C3S H3S2 0.97 ?
C4S H4S1 0.96 ?
C4S H4S2 0.96 ?
C4S H4S3 0.96 ?
O3S C5S 1.394(9) ?
O3S H3S 0.82 ?
C5S C6S 1.459(9) ?
C5S H5S1 0.97 ?
C5S H5S2 0.97 ?
C6S H6S1 0.96 ?
C6S H6S2 0.96 ?
C6S H6S3 0.96 ?
O4W H4W1 0.973(4) ?
O4W H4W2 0.945(4) ?
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
C28 C1 C2 C29 33.1(8)
C24 C1 C2 C29 -146.7(6)
C28 C1 C2 C3 -95.7(7)
C24 C1 C2 C3 84.5(7)
C1 C2 C3 C4 -100.8(6)
C29 C2 C3 C4 130.0(6)
C1 C2 C3 C25 80.0(7)
C29 C2 C3 C25 -49.2(7)
C25 C3 C4 O4 -178.5(5)
C2 C3 C4 O4 2.3(8)
C25 C3 C4 C5 0.8(8)
C2 C3 C4 C5 -178.4(5)
O4 C4 C5 C6 -179.2(6)
C3 C4 C5 C6 1.4(9)
O4 C4 C5 O5 2.7(8)
C3 C4 C5 O5 -176.7(5)
O5 C5 C6 C7 176.4(6)
C4 C5 C6 C7 -1.7(10)
O5 C5 C6 O6 -4.1(9)
C4 C5 C6 O6 177.8(5)
C5 C6 C7 C25 -0.4(9)
O6 C6 C7 C25 -179.9(5)
C5 C6 C7 C8 -180.0(6)
O6 C6 C7 C8 0.5(9)
C6 C7 C8 C40 -130.6(6)
C25 C7 C8 C40 49.9(6)
C6 C7 C8 C9 100.2(6)
C25 C7 C8 C9 -79.4(6)
C40 C8 C9 C26 -33.1(8)
C7 C8 C9 C26 95.8(6)
C40 C8 C9 C10 146.7(5)
C7 C8 C9 C10 -84.3(6)
C26 C9 C10 O10 179.7(5)
C8 C9 C10 O10 -0.2(8)
C26 C9 C10 C11 -0.3(8)
C8 C9 C10 C11 179.8(5)
O10 C10 C11 C12 -179.9(5)
C9 C10 C11 C12 0.1(8)
O10 C10 C11 O11 0.6(7)
C9 C10 C11 O11 -179.4(5)
C10 C11 C12 O12 179.9(5)
O11 C11 C12 O12 -0.6(8)
C10 C11 C12 C13 0.2(8)
O11 C11 C12 C13 179.7(5)
O12 C12 C13 C26 -179.9(5)
C11 C12 C13 C26 -0.3(8)
O12 C12 C13 C14 -0.5(8)
C11 C12 C13 C14 179.1(5)
C26 C13 C14 C51 33.4(7)
C12 C13 C14 C51 -146.0(5)
C26 C13 C14 C15 -93.5(6)
C12 C13 C14 C15 87.1(6)
C51 C14 C15 C27 -45.2(7)
C13 C14 C15 C27 82.2(6)
C51 C14 C15 C16 133.9(5)
C13 C14 C15 C16 -98.6(6)
C27 C15 C16 O16 -179.0(5)
C14 C15 C16 O16 1.8(8)
C27 C15 C16 C17 -1.2(8)
C14 C15 C16 C17 179.6(5)
C15 C16 C17 C18 1.9(9)
O16 C16 C17 C18 179.7(5)
C15 C16 C17 O17 179.3(5)
O16 C16 C17 O17 -2.9(8)
O17 C17 C18 C19 -178.6(6)
C16 C17 C18 C19 -1.4(9)
O17 C17 C18 O18 3.0(9)
C16 C17 C18 O18 -179.8(5)
C17 C18 C19 C27 0.2(8)
O18 C18 C19 C27 178.6(5)
C17 C18 C19 C20 -177.8(5)
O18 C18 C19 C20 0.5(8)
C27 C19 C20 C21 -81.4(7)
C18 C19 C20 C21 96.5(6)
C27 C19 C20 C62 45.4(7)
C18 C19 C20 C62 -136.7(6)
C19 C20 C21 C28 92.1(6)
C62 C20 C21 C28 -35.5(8)
C19 C20 C21 C22 -85.9(7)
C62 C20 C21 C22 146.5(6)
C28 C21 C22 O22 -178.1(6)
C20 C21 C22 O22 0.0(9)
C28 C21 C22 C23 0.0(9)
C20 C21 C22 C23 178.0(6)
O22 C22 C23 O23 -2.4(10)
C21 C22 C23 O23 179.5(6)
O22 C22 C23 C24 178.6(6)
C21 C22 C23 C24 0.4(10)
O23 C23 C24 O24 1.3(10)
C22 C23 C24 O24 -179.7(6)
O23 C23 C24 C1 -178.8(6)
C22 C23 C24 C1 0.3(10)
C28 C1 C24 O24 178.6(5)
C2 C1 C24 O24 -1.5(9)
C28 C1 C24 C23 -1.3(9)
C2 C1 C24 C23 178.5(6)
C6 C7 C25 C3 2.8(8)
C8 C7 C25 C3 -177.6(5)
C4 C3 C25 C7 -3.0(8)
C2 C3 C25 C7 176.2(5)
C12 C13 C26 C9 0.1(8)
C14 C13 C26 C9 -179.3(5)
C10 C9 C26 C13 0.2(8)
C8 C9 C26 C13 -179.9(5)
C16 C15 C27 C19 -0.1(8)
C14 C15 C27 C19 179.1(5)
C18 C19 C27 C15 0.5(8)
C20 C19 C27 C15 178.6(5)
C22 C21 C28 C1 -1.1(9)
C20 C21 C28 C1 -179.1(5)
C24 C1 C28 C21 1.7(9)
C2 C1 C28 C21 -178.1(6)
C1 C2 C29 C30 168.9(5)
C3 C2 C29 C30 -63.2(7)
C2 C29 C30 C31 -179.5(7)
C29 C30 C31 C32 -29.9(17)
C29 C30 C31 C32' 15.1(19)
C32' C31 C32 C33 60.(2)
C30 C31 C32 C33 163.3(10)
C32 C31 C32' C33 -56.(2)
C30 C31 C32' C33 -164.6(12)
C31 C32' C33 C34 135.6(16)
C31 C32' C33 C32 53.(2)
C31 C32' C33 C34' -177.2(14)
C31 C32 C33 C34 178.4(13)
C31 C32 C33 C32' -62.(2)
C31 C32 C33 C34' -133.9(17)
C32' C33 C34 C35 139.5(13)
C32 C33 C34 C35 175.2(10)
C34' C33 C34 C35 49.8(13)
C34 C33 C34' C35 -54.1(13)
C32' C33 C34' C35 -173.8(13)
C32 C33 C34' C35 -140.2(13)
C33 C34' C35 C36 132.8(14)
C33 C34' C35 C36' -179.1(12)
C33 C34' C35 C34 51.1(13)
C33 C34 C35 C36 -179.4(10)
C33 C34 C35 C34' -52.9(14)
C33 C34 C35 C36' -132.9(14)
C34' C35 C36 C37 135.2(13)
C36' C35 C36 C37 49.6(13)
C34 C35 C36 C37 -179.6(10)
C36 C35 C36' C37 -53.4(12)
C34' C35 C36' C37 -178.3(12)
C34 C35 C36' C37 -132.7(14)
C35 C36' C37 C38 131.3(13)
C35 C36' C37 C38' 178.8(12)
C35 C36' C37 C36 50.3(12)
C35 C36 C37 C36' -52.8(13)
C35 C36 C37 C38 178.8(10)
C35 C36 C37 C38' -135.4(13)
C36' C37 C38 C39 131.5(14)
C38' C37 C38 C39 47.7(12)
C36 C37 C38 C39 178.1(10)
C36' C37 C38' C39 -179.6(13)
C38 C37 C38' C39 -52.8(13)
C36 C37 C38' C39 -131.8(14)
C37 C38' C39 C38 50.4(12)
C37 C38 C39 C38' -50.2(12)
C7 C8 C40 C41 64.9(6)
C9 C8 C40 C41 -167.7(5)
C8 C40 C41 C42 -173.6(7)
C40 C41 C42 C43 -18.3(17)
C41 C42 C43 C44 178.9(10)
C42 C43 C44 C45 165.1(13)
C42 C43 C44 C45' -147.3(18)
C43 C44 C45 C46 165.9(10)
C45' C44 C45 C46 48.5(16)
C45 C44 C45' C46 -56.3(19)
C43 C44 C45' C46 -150.3(14)
C44 C45' C46 C47 134.9(17)
C44 C45' C46 C45 50.6(17)
C44 C45' C46 C47' -178.0(16)
C44 C45 C46 C45' -54.3(18)
C44 C45 C46 C47 -178.8(11)
C44 C45 C46 C47' -131.6(17)
C45' C46 C47 C48 135.6(17)
C45 C46 C47 C48 -179.6(11)
C47' C46 C47 C48 50.6(14)
C45' C46 C47' C48 -176.5(17)
C47 C46 C47' C48 -51.4(13)
C45 C46 C47' C48 -133.3(15)
C46 C47' C48 C49 132.3(15)
C46 C47' C48 C47 46.6(12)
C46 C47' C48 C49' 179.6(15)
C46 C47 C48 C49 179.5(12)
C46 C47 C48 C47' -55.6(15)
C46 C47 C48 C49' -135.5(18)
C47' C48 C49 C50 132.2(16)
C47 C48 C49 C50 -179.8(11)
C49' C48 C49 C50 45.8(16)
C49 C48 C49' C50 -52.7(17)
C47' C48 C49' C50 -176.7(18)
C47 C48 C49' C50 -128.9(18)
C48 C49' C50 C49 45.9(15)
C48 C49 C50 C49' -52.8(17)
C13 C14 C51 C52 175.7(5)
C15 C14 C51 C52 -58.4(7)
C14 C51 C52 C53 -179.3(5)
C51 C52 C53 C54 -176.2(6)
C52 C53 C54 C55 -178.6(6)
C53 C54 C55 C56 179.9(7)
C54 C55 C56 C57 -177.6(7)
C55 C56 C57 C58 179.6(7)
C56 C57 C58 C59 -179.4(8)
C57 C58 C59 C60 -177.0(8)
C58 C59 C60 C61 -178.8(9)
C21 C20 C62 C63 -171.9(5)
C19 C20 C62 C63 61.6(7)
C20 C62 C63 C64 -175.6(6)
C62 C63 C64 C65 -174.8(6)
C63 C64 C65 C66 178.8(7)
C64 C65 C66 C67 -176.1(7)
C65 C66 C67 C68 179.2(8)
C66 C67 C68 C69 -176.7(8)
C67 C68 C69 C70 -179.1(8)
C68 C69 C70 C71 179.0(8)
C69 C70 C71 C72 -179.4(9)