#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000797.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_2000797
loop_
_publ_author_name
'Furber, M.'
'Mander, L. N.'
'Patrick, G. L.'
'Willis, A. C.'
_publ_contact_author
;
Dr Anthony C.Willis
Research School of Chemistry
Australian National University
GPO Box 4
Canberra, A.C.T.
Australia    2601
;
_publ_section_title
;
 A 9,5-cyclogibberellin formed from a bromogibberellin-16-one
 derivative
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1348
_journal_page_last               1350
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C23 H24 O9'
_chemical_formula_sum            'C23 H24 O9'
_chemical_formula_weight         444.44
_chemical_name_systematic
;
ent-3\a,11b-Diacetoxy-2\b-hydroxy-16-oxo-17,20-dinor-9\a,15\a- cyclogibberell-
1(10)-ene-7,19-dioic Acid 7-Methyl Ester 19,2-Lactone
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.8250(10)
_cell_length_b                   14.2540(10)
_cell_length_c                   18.910(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      18
_cell_volume                     2109.2(4)
_computing_cell_refinement       'Philips PW1100/20 software 1976'
_computing_data_collection       'Philips PW1100/20 software 1976'
_computing_data_reduction
;
pwredu (McLaughlin, 1983), xtal ADDREF SORTRF (Hall & Stewart, 1988, 1990)
;
_computing_molecular_graphics
;
xtal (Hall & Stewart, 1988, 1990)
;
_computing_publication_material
;
xtal BONDLA CIFIO (Hall & Stewart, 1988, 1990)
;
_computing_structure_refinement
;
xtal CRYLSQ (Hall & Stewart, 1988, 1990)
;
_computing_structure_solution
;
shelxs86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100/20'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'MoK\a radiation'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_sigmaI/netI    .015
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1923
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         24.05
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             935.9
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .212
_refine_diff_density_min         -.179
_refine_ls_abs_structure_details
;
The absolute configuration was assigned to conform with the known chirality of
the compound's precursors.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.352
_refine_ls_goodness_of_fit_obs   1.419
_refine_ls_hydrogen_treatment
;
H atoms at calculated positions, disordered on C34 and C114 (see below)
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     296
_refine_ls_number_reflns         1386
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         .003
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'calc w=1/[\s^2^(F)+0.0006F^2^]'
_refine_ls_wR_factor_all         .056
_refine_ls_wR_factor_obs         .048
_reflns_number_observed          1386
_reflns_number_total             1923
_reflns_observed_criterion       'refl observed if Inet > 3.00\s(Inet)'
_[local]_cod_data_source_file    hl1000.cif
_[local]_cod_data_source_block   GP1
_[local]_cod_cif_authors_sg_Hall P_2ac_2ab
_cod_database_code               2000797
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-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 .041(3) .043(3) .051(3) -.002(3) -.004(2) -.005(2)
C2 .049(3) .045(3) .062(3) .002(3) -.017(3) -.006(3)
C3 .065(4) .030(3) .048(3) -.001(3) -.015(3) -.006(2)
C4 .060(3) .037(2) .036(3) .009(3) -.004(2) -.005(2)
C5 .041(3) .027(2) .040(2) .004(2) -.009(2) -.001(2)
C6 .045(3) .031(2) .034(3) .008(2) -.003(2) -.001(2)
C7 .032(3) .064(3) .035(3) .001(3) .002(2) -.007(3)
C8 .043(3) .031(2) .035(2) -.002(2) -.002(2) -.002(2)
C9 .038(2) .034(2) .035(2) .001(2) .000(2) .000(2)
C10 .043(3) .028(2) .045(3) .010(2) -.004(2) -.001(2)
C11 .041(3) .040(3) .044(3) .005(2) .007(2) -.005(2)
C12 .063(3) .047(3) .044(3) -.001(3) .004(3) .000(2)
C13 .062(3) .051(3) .031(2) -.002(3) -.006(3) -.005(2)
C14 .048(3) .043(3) .040(3) .003(2) -.007(2) .000(2)
C15 .052(3) .034(2) .033(2) .003(2) -.001(2) -.001(2)
C16 .048(3) .041(3) .049(3) -.008(2) .011(3) -.004(2)
C18 .069(3) .061(3) .050(3) .003(3) .003(3) -.008(3)
C19 .067(4) .035(3) .049(3) .008(3) -.011(3) -.014(2)
O21 .072(3) .035(2) .069(2) -.007(2) -.017(2) -.003(2)
O31 .064(2) .038(2) .057(2) .005(2) -.028(2) -.001(2)
C32 .048(3) .055(3) .044(3) .008(3) -.008(3) .001(3)
O33 .058(2) .068(2) .077(2) .004(2) -.027(2) -.014(2)
C34 .085(4) .038(3) .080(4) .010(3) -.021(4) .001(3)
O71 .105(6) .130(10) .053(3) -.060(6) -.029(3) .052(4)
O72 .083(3) .107(3) .056(2) -.052(3) .012(2) -.012(2)
C73 .076(4) .079(4) .087(4) -.035(4) .019(4) -.026(3)
O111 .052(2) .035(2) .050(2) .000(2) .011(2) .000(2)
C112 .054(3) .047(3) .056(3) -.015(3) -.004(3) -.007(3)
O113 .050(2) .065(2) .121(3) -.010(2) .020(3) -.018(2)
C114 .082(4) .053(3) .081(4) -.014(3) .006(4) -.019(3)
O161 .091(3) .037(2) .066(2) -.004(2) .003(2) -.018(2)
O191 .082(3) .040(2) .087(3) .016(2) -.015(3) -.009(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_occupancy
C1 .7426(6) .4592(3) .7173(3) .045(3) Uani 1.00000
C2 .7551(7) .4957(4) .7910(3) .052(3) Uani 1.00000
C3 .6475(7) .4415(3) .8435(3) .048(3) Uani 1.00000
C4 .4669(7) .4630(3) .8143(2) .045(3) Uani 1.00000
C5 .4495(5) .4028(3) .7461(2) .036(2) Uani 1.00000
C6 .2874(6) .4134(3) .6996(2) .037(3) Uani 1.00000
C7 .1510(6) .3429(4) .7196(2) .044(3) Uani 1.00000
C8 .3513(6) .3972(3) .6244(2) .036(2) Uani 1.00000
C9 .5434(6) .4008(3) .6223(2) .035(2) Uani 1.00000
C10 .5981(6) .4205(3) .6959(2) .039(3) Uani 1.00000
C11 .6285(6) .4480(3) .5609(2) .042(3) Uani 1.00000
C12 .5438(7) .4244(3) .4895(2) .051(3) Uani 1.00000
C13 .3732(7) .3742(3) .5011(2) .048(3) Uani 1.00000
C14 .2633(6) .4251(3) .5563(2) .043(3) Uani 1.00000
C15 .4531(6) .3072(3) .6115(2) .040(2) Uani 1.00000
C16 .4184(6) .2830(3) .5368(2) .046(3) Uani 1.00000
C18 .3270(7) .4524(4) .8675(3) .060(3) Uani 1.00000
C19 .4942(7) .5654(3) .7951(3) .050(3) Uani 1.00000
O21 .6633(5) .5868(2) .7916(2) .059(2) Uani 1.00000
O31 .6752(5) .3418(2) .8433(2) .053(2) Uani 1.00000
C32 .8046(7) .3089(4) .8823(2) .049(3) Uani 1.00000
O33 .9018(5) .3573(3) .9138(2) .068(2) Uani 1.00000
C34 .8058(8) .2033(4) .8803(3) .068(4) Uani 1.00000
O71 .1370(10) .3018(9) .7751(3) .097(6) Uani .78(2)
O71B .074(3) .364(2) .7720(10) .066(9) Uiso .22(2)
O72 .0584(6) .3157(3) .6667(2) .082(3) Uani 1.00000
C73 -.0690(8) .2448(4) .6789(3) .080(4) Uani 1.00000
O111 .6122(4) .5479(2) .5748(2) .046(2) Uani 1.00000
C112 .7478(7) .6028(4) .5592(3) .052(3) Uani 1.00000
O113 .8759(5) .5743(3) .5329(2) .078(3) Uani 1.00000
C114 .7106(8) .7021(4) .5782(3) .072(4) Uani 1.00000
O161 .4204(5) .2059(2) .5110(2) .064(2) Uani 1.00000
O191 .3877(5) .6248(2) .7850(2) .070(2) Uani 1.00000
H1 .83732 .46393 .68608 .043(4) Uiso 1.00000
H2 .87030 .50173 .80619 .043(4) Uiso 1.00000
H3 .66051 .46635 .88977 .043(4) Uiso 1.00000
H5 .45566 .33883 .76014 .043(4) Uiso 1.00000
H6 .24346 .47527 .70387 .043(4) Uiso 1.00000
H11 .74597 .43113 .55953 .043(4) Uiso 1.00000
H12A .52451 .48078 .46401 .043(4) Uiso 1.00000
H12B .61781 .38476 .46310 .043(4) Uiso 1.00000
H13 .31326 .36451 .45801 .043(4) Uiso 1.00000
H14A .14824 .40390 .55508 .043(4) Uiso 1.00000
H14B .26593 .49115 .54937 .043(4) Uiso 1.00000
H15 .45863 .25970 .64659 .043(4) Uiso 1.00000
H18A .35648 .48639 .90895 .096(7) Uiso 1.00000
H18B .22410 .47697 .84829 .096(7) Uiso 1.00000
H18C .31002 .38837 .87948 .096(7) Uiso 1.00000
H73A -.01113 .19077 .69661 .096(7) Uiso 1.00000
H73B -.14453 .26784 .71416 .096(7) Uiso 1.00000
H73C -.13694 .22461 .64019 .096(7) Uiso 1.00000
H34A .70101 .18027 .89858 .096(7) Uiso .50000
H34B .81922 .18297 .83275 .096(7) Uiso .50000
H34C .89782 .18004 .90797 .096(7) Uiso .50000
H34D .91569 .18695 .86273 .096(7) Uiso .50000
H34E .79640 .18426 .92822 .096(7) Uiso .50000
H34F .72808 .16466 .85507 .096(7) Uiso .50000
H114A .61375 .72301 .55227 .096(7) Uiso .50000
H114B .68724 .70601 .62738 .096(7) Uiso .50000
H114C .80591 .74057 .56714 .096(7) Uiso .50000
H114D .79919 .71974 .60978 .096(7) Uiso .50000
H114E .72189 .73611 .53525 .096(7) Uiso .50000
H114F .60831 .72479 .59916 .096(7) Uiso .50000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O .008 .006 International_Tables_Vol_IV_Table_2.2B
C .002 .002 International_Tables_Vol_IV_Table_2.2B
H 0 0 International_Tables_Vol_IV_Table_2.2B
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
C2 C1 C10 119.3(4) yes
C2 C1 H1 120.4 ?
C10 C1 H1 120.4 ?
C1 C2 C3 113.4(4) yes
C1 C2 O21 106.2(4) yes
C1 C2 H2 112.1 ?
C3 C2 O21 99.9(4) yes
C3 C2 H2 112.1 ?
O21 C2 H2 112.3 ?
C2 C3 C4 100.0(4) yes
C2 C3 O31 114.8(4) yes
C2 C3 H3 110.7 ?
C4 C3 O31 109.4(4) yes
C4 C3 H3 110.7 ?
O31 C3 H3 110.8 ?
C3 C4 C5 105.5(4) yes
C3 C4 C18 114.1(4) yes
C3 C4 C19 98.4(4) yes
C5 C4 C18 116.0(4) yes
C5 C4 C19 110.2(4) yes
C18 C4 C19 111.1(4) yes
C4 C5 C6 119.2(4) yes
C4 C5 C10 111.0(4) yes
C4 C5 H5 107.1 ?
C6 C5 C10 104.8(3) yes
C6 C5 H5 107.0 ?
C10 C5 H5 107.1 ?
C5 C6 C7 111.8(4) yes
C5 C6 C8 104.2(3) yes
C5 C6 H6 109.8 ?
C7 C6 C8 111.3(4) yes
C7 C6 H6 109.9 ?
C8 C6 H6 109.8 ?
C6 C7 O71 126.9(6) yes
C6 C7 O71B 113.0(10) ?
C6 C7 O72 113.7(4) yes
O71 C7 O71B 50.0(10) ?
O71 C7 O72 118.5(7) yes
O71B C7 O72 116.0(10) ?
C6 C8 C9 110.3(4) yes
C6 C8 C14 127.2(4) yes
C6 C8 C15 116.6(3) yes
C9 C8 C14 115.0(4) yes
C9 C8 C15 60.3(3) yes
C14 C8 C15 108.7(3) yes
C8 C9 C10 105.7(4) yes
C8 C9 C11 118.6(4) yes
C8 C9 C15 60.7(3) yes
C10 C9 C11 121.0(4) yes
C10 C9 C15 115.2(3) yes
C11 C9 C15 119.6(4) yes
C1 C10 C5 122.1(4) yes
C1 C10 C9 127.8(4) yes
C5 C10 C9 109.5(4) yes
C9 C11 C12 113.0(4) yes
C9 C11 O111 105.1(3) yes
C9 C11 H11 109.7 ?
C12 C11 O111 109.6(4) yes
C12 C11 H11 109.7 ?
O111 C11 H11 109.7 ?
C11 C12 C13 110.5(4) yes
C11 C12 H12A 109.1 ?
C11 C12 H12B 109.1 ?
C13 C12 H12A 109.3 ?
C13 C12 H12B 109.2 ?
H12A C12 H12B 109.5 ?
C12 C13 C14 111.4(4) yes
C12 C13 C16 105.3(4) yes
C12 C13 H13 112.0 ?
C14 C13 C16 103.7(4) yes
C14 C13 H13 112.0 ?
C16 C13 H13 112.0 ?
C8 C14 C13 101.4(4) yes
C8 C14 H14A 111.6 ?
C8 C14 H14B 111.6 ?
C13 C14 H14A 111.3 ?
C13 C14 H14B 111.3 ?
H14A C14 H14B 109.5 ?
C8 C15 C9 59.0(3) yes
C8 C15 C16 104.7(4) yes
C8 C15 H15 120.6 ?
C9 C15 C16 114.7(4) yes
C9 C15 H15 120.6 ?
C16 C15 H15 120.7 ?
C13 C16 C15 105.6(4) yes
C13 C16 O161 127.6(4) yes
C15 C16 O161 126.7(4) yes
C4 C18 H18A 109.1 ?
C4 C18 H18B 109.0 ?
C4 C18 H18C 111.1 ?
H18A C18 H18B 109.5 ?
H18A C18 H18C 109.2 ?
H18B C18 H18C 109.1 ?
C4 C19 O21 111.3(4) yes
C4 C19 O191 128.1(5) yes
O21 C19 O191 120.6(4) yes
C2 O21 C19 106.0(3) yes
C3 O31 C32 117.3(4) yes
O31 C32 O33 123.9(5) yes
O31 C32 C34 110.0(4) yes
O33 C32 C34 126.1(5) yes
C32 C34 H34A 109.4 ?
C32 C34 H34B 109.3 ?
C32 C34 H34C 109.9 ?
C32 C34 H34D 105.1 ?
C32 C34 H34E 105.2 ?
C32 C34 H34F 126.1 ?
H34A C34 H34B 109.5 ?
H34A C34 H34C 109.4 ?
H34B C34 H34C 109.3 ?
H34D C34 H34E 109.5 ?
H34D C34 H34F 105.2 ?
H34E C34 H34F 105.3 ?
C7 O72 C73 118.3(4) yes
O72 C73 H73A 107.1 ?
O72 C73 H73B 107.5 ?
O72 C73 H73C 118.5 ?
H73A C73 H73B 109.2 ?
H73A C73 H73C 107.0 ?
H73B C73 H73C 107.3 ?
C11 O111 C112 117.3(4) yes
O111 C112 O113 123.8(5) yes
O111 C112 C114 110.1(5) yes
O113 C112 C114 126.1(5) yes
C112 C114 H114A 109.3 ?
C112 C114 H114B 109.2 ?
C112 C114 H114C 110.0 ?
C112 C114 H114D 105.1 ?
C112 C114 H114E 105.2 ?
C112 C114 H114F 126.1 ?
H114A C114 H114B 109.4 ?
H114A C114 H114C 109.4 ?
H114B C114 H114C 109.4 ?
H114D C114 H114E 109.6 ?
H114D C114 H114F 105.2 ?
H114E C114 H114F 105.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.491(7) yes
C1 C10 1.322(7) yes
C1 H1 .951 ?
C2 C3 1.513(7) yes
C2 O21 1.484(6) yes
C2 H2 .950 ?
C3 C4 1.548(7) yes
C3 O31 1.438(5) yes
C3 H3 .950 ?
C4 C5 1.554(6) yes
C4 C18 1.495(7) yes
C4 C19 1.520(6) yes
C5 C6 1.551(6) yes
C5 C10 1.522(6) yes
C5 H5 .950 ?
C6 C7 1.514(7) yes
C6 C8 1.526(6) yes
C6 H6 .950 ?
C7 O71 1.207(9) yes
C7 O71B 1.20(2) yes
C7 O72 1.293(6) yes
C8 C9 1.505(6) yes
C8 C14 1.515(6) yes
C8 C15 1.530(6) yes
C9 C10 1.483(6) yes
C9 C11 1.498(6) yes
C9 C15 1.524(6) yes
C11 C12 1.542(7) yes
C11 O111 1.455(5) yes
C11 H11 .951 ?
C12 C13 1.531(7) yes
C12 H12A .949 ?
C12 H12B .950 ?
C13 C14 1.535(7) yes
C13 C16 1.507(7) yes
C13 H13 .950 ?
C14 H14A .950 ?
C14 H14B .950 ?
C15 C16 1.479(6) yes
C15 H15 .949 ?
C16 O161 1.202(6) yes
C18 H18A .949 ?
C18 H18B .950 ?
C18 H18C .950 ?
C19 O21 1.359(7) yes
C19 O191 1.203(6) yes
O31 C32 1.338(6) yes
C32 O33 1.186(6) yes
C32 C34 1.505(7) yes
C34 H34A .949 ?
C34 H34B .950 ?
C34 H34C .950 ?
C34 H34D .951 ?
C34 H34E .949 ?
C34 H34F .950 ?
O71 O71B 1.01(3) ?
O72 C73 1.439(8) yes
C73 H73A .953 ?
C73 H73B .949 ?
C73 H73C .950 ?
O111 C112 1.351(6) yes
C112 O113 1.190(7) yes
C112 C114 1.489(8) yes
C114 H114A .950 ?
C114 H114B .950 ?
C114 H114C .949 ?
C114 H114D .949 ?
C114 H114E .950 ?
C114 H114F .950 ?
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
C10 C1 C2 C3 31.4(6)
C10 C1 C2 O21 -77.4(5)
C10 C1 C2 H2 159.7
H1 C1 C2 C3 -148.7
H1 C1 C2 O21 102.5
H1 C1 C2 H2 -20.5
C2 C1 C10 C5 -6.3(7)
C2 C1 C10 C9 164.1(4)
H1 C1 C10 C5 173.8
H1 C1 C10 C9 -15.8
C1 C2 C3 C4 -64.1(5)
C1 C2 C3 O31 52.8(6)
C1 C2 C3 H3 179.1
O21 C2 C3 C4 48.5(4)
O21 C2 C3 O31 165.4(4)
O21 C2 C3 H3 -68.2
H2 C2 C3 C4 167.6
H2 C2 C3 O31 -75.5
H2 C2 C3 H3 50.8
C1 C2 O21 C19 79.1(5)
C3 C2 O21 C19 -39.0(5)
H2 C2 O21 C19 -158.0
C2 C3 C4 C5 74.2(4)
C2 C3 C4 C18 -157.3(4)
C2 C3 C4 C19 -39.6(4)
O31 C3 C4 C5 -46.7(5)
O31 C3 C4 C18 81.8(5)
O31 C3 C4 C19 -160.5(4)
H3 C3 C4 C5 -169.0
H3 C3 C4 C18 -40.5
H3 C3 C4 C19 77.2
C2 C3 O31 C32 84.8(5)
C4 C3 O31 C32 -163.8(4)
H3 C3 O31 C32 -41.5
C3 C4 C5 C6 -175.1(4)
C3 C4 C5 C10 -53.3(4)
C3 C4 C5 H5 63.3
C18 C4 C5 C6 57.5(5)
C18 C4 C5 C10 179.4(4)
C18 C4 C5 H5 -64.0
C19 C4 C5 C6 -69.8(5)
C19 C4 C5 C10 52.0(5)
C19 C4 C5 H5 168.6
C3 C4 C18 H18A 50.5
C3 C4 C18 H18B 170.0
C3 C4 C18 H18C -69.9
C5 C4 C18 H18A 173.4
C5 C4 C18 H18B -67.1
C5 C4 C18 H18C 53.1
C19 C4 C18 H18A -59.7
C19 C4 C18 H18B 59.8
C19 C4 C18 H18C 180.0
C3 C4 C19 O21 17.1(5)
C3 C4 C19 O191 -161.2(5)
C5 C4 C19 O21 -92.8(5)
C5 C4 C19 O191 88.8(6)
C18 C4 C19 O21 137.1(4)
C18 C4 C19 O191 -41.2(7)
C4 C5 C6 C7 -92.9(5)
C4 C5 C6 C8 146.8(4)
C4 C5 C6 H6 29.3
C10 C5 C6 C7 142.2(4)
C10 C5 C6 C8 21.9(4)
C10 C5 C6 H6 -95.6
H5 C5 C6 C7 28.6
H5 C5 C6 C8 -91.6
H5 C5 C6 H6 150.9
C4 C5 C10 C1 18.4(6)
C4 C5 C10 C9 -153.6(4)
C6 C5 C10 C1 148.3(4)
C6 C5 C10 C9 -23.7(4)
H5 C5 C10 C1 -98.3
H5 C5 C10 C9 89.8
C5 C6 C7 O71 21.4(9)
C5 C6 C7 O71B 78.0(10)
C5 C6 C7 O72 -147.6(4)
C8 C6 C7 O71 137.4(8)
C8 C6 C7 O71B -166.0(10)
C8 C6 C7 O72 -31.6(6)
H6 C6 C7 O71 -100.8
H6 C6 C7 O71B -45
H6 C6 C7 O72 90.2
C5 C6 C8 C9 -13.5(4)
C5 C6 C8 C14 -161.3(4)
C5 C6 C8 C15 52.6(5)
C7 C6 C8 C9 -134.0(4)
C7 C6 C8 C14 78.1(5)
C7 C6 C8 C15 -68.0(5)
H6 C6 C8 C9 104.1
H6 C6 C8 C14 -43.8
H6 C6 C8 C15 170.1
C6 C7 O72 C73 176.6(4)
O71 C7 O72 C73 6.6(9)
O71B C7 O72 C73 -50(2)
C6 C8 C9 C10 -.7(4)
C6 C8 C9 C11 -140.4(4)
C6 C8 C9 C15 109.8(4)
C14 C8 C9 C10 151.4(4)
C14 C8 C9 C11 11.7(5)
C14 C8 C9 C15 -98.2(4)
C15 C8 C9 C10 -110.5(4)
C15 C8 C9 C11 109.9(4)
C15 C8 C9 C15 .0(2)
C6 C8 C14 C13 -170.1(4)
C6 C8 C14 H14A -51.4
C6 C8 C14 H14B 71.4
C9 C8 C14 C13 43.4(5)
C9 C8 C14 H14A 162.0
C9 C8 C14 H14B -75.2
C15 C8 C14 C13 -21.8(5)
C15 C8 C14 H14A 96.8
C15 C8 C14 H14B -140.4
C6 C8 C15 C9 -99.3(4)
C6 C8 C15 C16 150.4(4)
C6 C8 C15 H15 10.3
C9 C8 C15 C9 .0(3)
C9 C8 C15 C16 -110.3(4)
C9 C8 C15 H15 109.5
C14 C8 C15 C9 108.7(4)
C14 C8 C15 C16 -1.6(5)
C14 C8 C15 H15 -141.7
C8 C9 C10 C1 -156.0(5)
C8 C9 C10 C5 15.3(4)
C11 C9 C10 C1 -17.5(7)
C11 C9 C10 C5 153.8(4)
C15 C9 C10 C1 139.4(5)
C15 C9 C10 C5 -49.2(5)
C8 C9 C11 C12 -41.9(5)
C8 C9 C11 O111 77.5(4)
C8 C9 C11 H11 -164.7
C10 C9 C11 C12 -175.3(4)
C10 C9 C11 O111 -55.9(5)
C10 C9 C11 H11 62.0
C15 C9 C11 C12 28.7(6)
C15 C9 C11 O111 148.1(4)
C15 C9 C11 H11 -94.0
C8 C9 C15 C8 .0(3)
C8 C9 C15 C16 92.8(4)
C8 C9 C15 H15 -109.6
C10 C9 C15 C8 94.5(4)
C10 C9 C15 C16 -172.8(4)
C10 C9 C15 H15 -15.1
C11 C9 C15 C8 -108.2(4)
C11 C9 C15 C16 -15.5(6)
C11 C9 C15 H15 142.2
C9 C11 C12 C13 11.2(5)
C9 C11 C12 H12A 131.4
C9 C11 C12 H12B -109.0
O111 C11 C12 C13 -105.7(4)
O111 C11 C12 H12A 14.5
O111 C11 C12 H12B 134.2
H11 C11 C12 C13 133.9
H11 C11 C12 H12A -105.9
H11 C11 C12 H12B 13.8
C9 C11 O111 C112 140.2(4)
C12 C11 O111 C112 -98.2(5)
H11 C11 O111 C112 22.3
C11 C12 C13 C14 47.8(5)
C11 C12 C13 C16 -63.9(5)
C11 C12 C13 H13 174.1
H12A C12 C13 C14 -72.4
H12A C12 C13 C16 175.9
H12A C12 C13 H13 54.0
H12B C12 C13 C14 167.8
H12B C12 C13 C16 56.1
H12B C12 C13 H13 -65.8
C12 C13 C14 C8 -75.8(4)
C12 C13 C14 H14A 165.4
C12 C13 C14 H14B 43.0
C16 C13 C14 C8 36.9(4)
C16 C13 C14 H14A -81.9
C16 C13 C14 H14B 155.7
H13 C13 C14 C8 157.9
H13 C13 C14 H14A 39.1
H13 C13 C14 H14B -83.4
C12 C13 C16 C15 77.4(4)
C12 C13 C16 O161 -105.0(6)
C14 C13 C16 C15 -39.7(5)
C14 C13 C16 O161 137.9(5)
H13 C13 C16 C15 -160.7
H13 C13 C16 O161 17.0
C8 C15 C16 C13 25.3(5)
C8 C15 C16 O161 -152.4(5)
C9 C15 C16 C13 -37.0(5)
C9 C15 C16 O161 145.3(5)
H15 C15 C16 C13 165.4
H15 C15 C16 O161 -12.3
C4 C19 O21 C2 13.4(5)
O191 C19 O21 C2 -168.2(5)
C3 O31 C32 O33 -4.0(7)
C3 O31 C32 C34 175.6(4)
O31 C32 C34 H34A -59.9
O31 C32 C34 H34B 60.0
O31 C32 C34 H34C 180.0
O33 C32 C34 H34D -57.8
O33 C32 C34 H34E 57.7
O33 C32 C34 H34F -179.9
C7 O72 C73 H73A -58.8
C7 O72 C73 H73B 58.5
C7 O72 C73 H73C -179.8
C11 O111 C112 O113 2.5(7)
C11 O111 C112 C114 -178.8(4)
O111 C112 C114 H114A -59.8
O111 C112 C114 H114B 59.9
O111 C112 C114 H114C -180.0
O113 C112 C114 H114D -57.9
O113 C112 C114 H114E 57.8
O113 C112 C114 H114F 180.0