#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003033.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_2003033
loop_
_publ_author_name
'van Langevelde, Arjen'
'van Malssen, Kees'
'Hollander, Frank'
'Peschar, Ren\'e'
'Schenk, Henk'
_publ_contact_author
; A.J. van Langevelde
Laboratory for Crystallography
Institute for Moleculare Chemistry (IMC),
Universiteit van Amsterdam,
Nieuwe Achtergracht 166,
1018 WV Amsterdam
The Netherlands
;
_publ_section_title
;
 Structure of mono-acid even-numbered \b-triacylglycerols
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              114
_journal_page_last               122
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C51 H98 O6'
_chemical_formula_sum            'C51 H98 O6'
_chemical_formula_weight         807.33
_chemical_melting_point          339
_chemical_name_common            tripalmitin
_chemical_name_systematic        1,2,3-trihexadecanoyl-glycerol
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                84.662(7)
_cell_angle_beta                 86.970(10)
_cell_angle_gamma                79.770(10)
_cell_formula_units_Z            2
_cell_length_a                   5.4514(8)
_cell_length_b                   11.9450(10)
_cell_length_c                   40.482(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    243
_cell_measurement_theta_max      41.5
_cell_measurement_theta_min      39
_cell_volume                     2581.1(5)
_computing_cell_refinement       'Local program CELCON'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'xtal_ADDREF (Hall et al., 1995)'
_computing_molecular_graphics    'xtal_ORTEP (Hall et al., 1995)'
_computing_publication_material  'xtal_BONDLA_CIFIO (Hall et al., 1995)'
_computing_structure_refinement  'xtal_CRYLSQ (Hall et al., 1995)'
_computing_structure_solution    'CRUNCH (de Gelder et al., 1993)'
_diffrn_ambient_temperature      243
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            10591
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         74.92
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        15
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .5
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_description       'plank shaped'
_exptl_crystal_F_000             904
_exptl_crystal_size_max          .90
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .08
_refine_diff_density_max         .409
_refine_diff_density_min         -.462
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .695
_refine_ls_goodness_of_fit_obs   .803
_refine_ls_hydrogen_treatment
'H-atom x,y,z,U refined, restrained at 0.96 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     909
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          .153
_refine_ls_R_factor_obs          .078
_refine_ls_shift/esd_max         .012
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      w=1/(10+0.01*(\sF~o~)^2^+0.001/(\sF~o~))
_refine_ls_wR_factor_all         .1
_refine_ls_wR_factor_obs         .071
_reflns_number_observed          4491
_reflns_number_total             10591.000000000
_reflns_observed_criterion       I~net~>2.5\s(I~net)~
_[local]_cod_data_source_file    na0087.cif
_[local]_cod_data_source_block   B-PPP
_cod_database_code               2003033
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 .033(3) .037(4) .037(4) -.003(3) .008(3) -.001(3)
C2 .026(3) .043(4) .029(3) -.008(3) .007(3) .002(3)
C3 .024(3) .053(4) .030(3) -.008(3) .002(2) -.002(3)
O1a .025(2) .054(3) .035(2) -.0121(18) .0001(17) .013(2)
C1a .028(3) .033(3) .038(4) -.001(3) .002(3) .004(3)
O2a .021(2) .107(4) .055(3) -.009(2) -.003(2) .026(3)
C2a .026(3) .048(4) .038(4) .000(3) .003(3) .009(3)
C3a .028(3) .043(4) .030(3) .000(3) .002(3) .003(3)
C4a .032(3) .046(4) .037(4) -.003(3) .002(3) .004(3)
C5a .034(3) .046(4) .038(4) -.005(3) .004(3) .002(3)
C6a .033(3) .048(4) .033(4) -.005(3) .007(3) .004(3)
C7a .030(3) .055(4) .034(4) -.004(3) .005(3) .006(3)
C8a .034(3) .046(4) .039(4) -.006(3) .007(3) .003(3)
C9a .035(3) .052(4) .037(4) -.005(3) .004(3) .007(3)
C10a .034(4) .053(4) .039(4) -.004(3) .006(3) .004(3)
C11a .035(4) .054(4) .036(4) -.001(3) .004(3) .006(3)
C12a .038(4) .056(5) .035(4) -.006(3) .010(3) .007(3)
C13a .045(4) .059(5) .039(4) -.005(4) .006(3) .010(4)
C14a .048(4) .061(5) .037(4) -.010(4) .008(3) .007(4)
C15a .069(6) .094(7) .047(5) -.020(5) .012(4) .019(5)
C16a .096(7) .108(9) .048(5) -.045(7) .008(5) .010(6)
O1b .027(2) .047(3) .026(2) -.0090(18) .0031(16) .0036(18)
C1b .030(3) .030(3) .027(3) -.004(2) .003(2) .003(2)
O2b .016(2) .078(3) .043(3) -.015(2) -.0024(17) .004(2)
C2b .023(3) .054(4) .035(4) -.004(3) .007(3) .003(3)
C3b .024(3) .049(4) .031(3) -.005(3) .008(3) -.001(3)
C4b .027(3) .049(4) .030(3) -.005(3) .008(3) -.002(3)
C5b .028(3) .045(4) .036(4) -.001(3) .007(3) .004(3)
C6b .032(3) .050(4) .031(4) -.004(3) .010(3) .003(3)
C7b .037(4) .043(4) .035(4) -.003(3) .004(3) .005(3)
C8b .031(3) .053(4) .035(4) -.004(3) .007(3) .004(3)
C9b .033(3) .051(4) .039(4) -.004(3) .005(3) .005(3)
C10b .037(4) .048(4) .037(4) -.005(3) .004(3) .003(3)
C11b .038(4) .052(4) .039(4) -.004(3) .004(3) .001(3)
C12b .037(4) .056(5) .037(4) -.003(3) .007(3) .007(3)
C13b .039(4) .058(5) .036(4) -.005(3) .005(3) .007(3)
C14b .044(4) .058(5) .037(4) -.007(3) .006(3) .002(3)
C15b .064(5) .065(5) .039(4) -.013(4) .000(4) .013(4)
C16b .066(6) .087(7) .050(5) -.022(5) .014(4) .017(5)
O1c .033(2) .045(2) .047(3) .0029(18) -.0110(18) -.016(2)
C1c .027(3) .042(3) .031(3) -.006(3) .009(2) .001(3)
O2c .030(2) .046(3) .073(3) .0011(19) -.003(2) -.020(2)
C2c .024(3) .051(4) .040(4) -.008(3) .003(3) .000(3)
C3c .027(3) .052(4) .042(4) -.007(3) -.004(3) -.003(3)
C4c .033(3) .048(4) .041(4) -.001(3) .002(3) .002(3)
C5c .033(3) .047(4) .042(4) -.001(3) .002(3) -.001(3)
C6c .035(4) .052(4) .042(4) -.001(3) .004(3) .000(3)
C7c .031(3) .052(4) .041(4) -.001(3) .001(3) .002(3)
C8c .032(3) .051(4) .042(4) -.001(3) .003(3) .002(3)
C9c .036(4) .051(4) .040(4) -.005(3) .006(3) .003(3)
C10c .042(4) .048(4) .042(4) -.003(3) -.001(3) .001(3)
C11c .036(4) .050(4) .043(4) -.004(3) .003(3) -.001(3)
C12c .035(4) .058(5) .040(4) -.004(3) .002(3) .005(3)
C13c .036(4) .058(5) .039(4) -.005(3) .008(3) .001(3)
C14c .045(4) .051(5) .043(4) -.005(3) .003(3) .002(3)
C15c .047(4) .073(6) .048(5) -.009(4) .009(4) .010(4)
C16c .073(6) .099(8) .050(5) -.025(6) .005(5) .007(5)
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
C1 .3061(11) .4096(5) .98145(16) .037(4) Uani
C2 .4352(10) .3173(5) 1.00549(14) .033(4) Uani
C3 .5551(10) .2092(5) .98965(14) .035(4) Uani
O1a .4871(7) .4338(3) .95602(10) .038(3) Uani
C1a .4069(10) .4690(5) .92541(15) .034(4) Uani
O2a .1876(7) .4891(4) .92015(11) .063(4) Uani
C2a .6137(11) .4812(6) .90063(17) .039(4) Uani
C3a .5318(11) .5633(6) .87052(15) .035(4) Uani
C4a .7422(11) .5716(6) .84474(17) .039(5) Uani
C5a .6671(12) .6600(6) .81605(17) .040(5) Uani
C6a .8705(12) .6706(6) .78952(16) .039(4) Uani
C7a .7941(11) .7610(6) .76141(16) .041(5) Uani
C8a .9929(12) .7715(6) .73459(17) .041(5) Uani
C9a .9174(12) .8628(6) .70649(17) .043(5) Uani
C10a 1.1160(12) .8726(6) .67930(17) .043(5) Uani
C11a 1.0402(12) .9628(6) .65132(17) .044(5) Uani
C12a 1.2390(12) .9721(6) .62394(17) .044(5) Uani
C13a 1.1600(13) 1.0608(7) .59556(18) .049(5) Uani
C14a 1.3620(13) 1.0706(7) .56885(18) .049(5) Uani
C15a 1.2852(17) 1.1569(9) .5401(2) .072(7) Uani
C16a 1.490(2) 1.1688(11) .5141(2) .082(9) Uani
O1b .2413(6) .2916(3) 1.02907(9) .034(3) Uani
C1b .3136(10) .2504(4) 1.06000(13) .030(4) Uani
O2b .5276(6) .2365(4) 1.06743(10) .046(3) Uani
C2b .1009(11) .2246(6) 1.08184(16) .038(4) Uani
C3b .1762(11) .1417(6) 1.11169(15) .035(4) Uani
C4b -.0359(11) .1299(6) 1.13698(15) .036(4) Uani
C5b .0389(11) .0403(6) 1.16551(16) .038(4) Uani
C6b -.1658(12) .0295(6) 1.19207(16) .039(5) Uani
C7b -.0892(12) -.0614(6) 1.22014(16) .040(5) Uani
C8b -.2886(12) -.0717(6) 1.24701(16) .041(5) Uani
C9b -.2114(12) -.1620(6) 1.27501(17) .042(5) Uani
C10b -.4102(12) -.1717(6) 1.30226(17) .042(5) Uani
C11b -.3320(12) -.2621(6) 1.33050(17) .044(5) Uani
C12b -.5295(12) -.2725(6) 1.35746(17) .045(5) Uani
C13b -.4493(13) -.3627(6) 1.38546(17) .046(5) Uani
C14b -.6465(13) -.3746(7) 1.41265(17) .047(5) Uani
C15b -.5659(15) -.4641(7) 1.44061(19) .057(6) Uani
C16b -.7661(18) -.4745(9) 1.4676(2) .069(7) Uani
O1c .3667(7) .1792(3) .96935(10) .042(3) Uani
C1c .4272(10) .0787(5) .95592(14) .034(4) Uani
O2c .6228(7) .0151(4) .95909(11) .050(3) Uani
C2c .2141(10) .0561(6) .93600(16) .039(4) Uani
C3c .1296(11) .1529(6) .90963(17) .041(5) Uani
C4c .3290(12) .1690(6) .88321(17) .042(5) Uani
C5c .2475(12) .2598(6) .85524(17) .042(5) Uani
C6c .4468(12) .2721(6) .82840(17) .044(5) Uani
C7c .3709(12) .3606(6) .79987(17) .043(5) Uani
C8c .5707(12) .3698(6) .77302(17) .043(5) Uani
C9c .4951(12) .4590(6) .74445(17) .043(5) Uani
C10c .6933(13) .4689(6) .71748(17) .045(5) Uani
C11c .6192(12) .5591(6) .68925(17) .044(5) Uani
C12c .8152(12) .5696(7) .66218(18) .046(5) Uani
C13c .7376(12) .6612(6) .63434(17) .045(5) Uani
C14c .9330(13) .6718(6) .60709(18) .047(5) Uani
C15c .8544(14) .7639(7) .5796(2) .058(6) Uani
C16c 1.0492(19) .7754(10) .5521(2) .074(8) Uani
H11 .241(7) .474(2) .9940(8) .002(10) Uiso
H12 .175(9) .393(6) .9688(15) .08(3) Uiso
H2 .566(8) .333(5) 1.0185(13) .06(2) Uiso
H31 .576(9) .151(3) 1.0080(9) .033(15) Uiso
H32 .694(6) .220(4) .9747(9) .027(14) Uiso
H21a .725(13) .507(7) .9147(18) .12(4) Uiso
H22a .668(12) .406(2) .8932(15) .06(2) Uiso
H31a .462(9) .635(2) .8792(12) .029(15) Uiso
H32a .399(10) .540(7) .8596(18) .11(3) Uiso
H41a .865(11) .597(6) .8571(17) .10(3) Uiso
H42a .810(11) .501(3) .8355(15) .06(2) Uiso
H51a .528(9) .646(6) .8045(16) .09(3) Uiso
H52a .605(10) .729(3) .8263(13) .047(19) Uiso
H61a .931(11) .600(3) .7796(14) .06(2) Uiso
H62a 1.005(10) .692(7) .8004(18) .10(3) Uiso
H71a .733(12) .831(3) .7714(15) .07(2) Uiso
H72a .649(8) .749(6) .7507(16) .08(3) Uiso
H91a .779(9) .846(6) .6952(16) .08(3) Uiso
H92a .864(13) .932(4) .7173(17) .09(3) Uiso
H81a 1.048(10) .702(3) .7239(13) .046(18) Uiso
H82a 1.137(9) .790(7) .744(2) .11(3) Uiso
H101a 1.258(9) .886(6) .6904(16) .08(3) Uiso
H102a 1.177(10) .804(3) .6685(13) .045(18) Uiso
H111a .886(6) .955(5) .6422(14) .06(2) Uiso
H112a .980(12) 1.032(3) .6618(15) .07(2) Uiso
H121a 1.372(11) .994(7) .6352(18) .11(3) Uiso
H122a 1.294(11) .900(3) .6148(14) .06(2) Uiso
H131a 1.103(13) 1.130(3) .6063(16) .08(3) Uiso
H132a 1.027(10) 1.040(6) .5842(17) .09(3) Uiso
H141a 1.492(12) 1.094(7) .580(2) .13(4) Uiso
H142a 1.424(13) 1.001(3) .5589(16) .08(3) Uiso
H151a 1.167(17) 1.127(9) .528(2) .18(6) Uiso
H152a 1.195(15) 1.219(5) .552(2) .11(4) Uiso
H161a 1.437(15) 1.216(6) .4943(13) .10(3) Uiso
H162a 1.614(14) 1.197(8) .526(2) .13(4) Uiso
H163a 1.569(18) 1.104(5) .503(2) .14(5) Uiso
H21b .016(9) .294(3) 1.0906(13) .041(17) Uiso
H22b .000(13) .194(7) 1.0673(16) .11(3) Uiso
H31b .253(10) .071(3) 1.1029(14) .06(2) Uiso
H32b .304(10) .168(6) 1.1228(16) .09(3) Uiso
H41b -.163(11) .109(7) 1.1245(18) .11(3) Uiso
H42b -.103(12) .200(3) 1.1468(16) .08(2) Uiso
H51b .108(11) -.028(3) 1.1552(14) .06(2) Uiso
H52b .176(12) .057(9) 1.177(2) .16(4) Uiso
H61b -.226(11) .099(3) 1.2023(14) .06(2) Uiso
H62b -.290(12) .004(7) 1.1802(18) .11(3) Uiso
H71b -.032(10) -.131(3) 1.2100(13) .045(18) Uiso
H72b .059(8) -.048(7) 1.2298(18) .10(3) Uiso
H81b -.351(11) -.003(3) 1.2574(14) .05(2) Uiso
H82b -.428(8) -.088(6) 1.2359(15) .07(2) Uiso
H91b -.154(12) -.230(3) 1.2640(14) .06(2) Uiso
H92b -.061(8) -.150(6) 1.2844(17) .09(3) Uiso
H101b -.466(12) -.103(3) 1.3129(15) .07(2) Uiso
H102b -.544(11) -.194(7) 1.291(2) .12(4) Uiso
H111b -.189(8) -.245(6) 1.3405(16) .08(3) Uiso
H112b -.276(10) -.329(3) 1.3188(12) .041(17) Uiso
H121b -.596(10) -.205(3) 1.3683(13) .048(19) Uiso
H122b -.662(11) -.294(7) 1.3461(18) .10(3) Uiso
H131b -.392(11) -.432(3) 1.3751(14) .06(2) Uiso
H132b -.313(9) -.347(6) 1.3972(16) .08(3) Uiso
H141b -.784(9) -.394(6) 1.4019(17) .09(3) Uiso
H142b -.703(10) -.307(3) 1.4240(12) .039(17) Uiso
H151b -.516(13) -.530(4) 1.4285(15) .08(3) Uiso
H152b -.439(12) -.446(7) 1.4538(19) .12(4) Uiso
H161b -.823(17) -.405(4) 1.478(2) .12(4) Uiso
H162b -.910(14) -.497(10) 1.459(3) .19(6) Uiso
H163b -.709(13) -.533(4) 1.4848(13) .08(2) Uiso
H21c .082(6) .046(4) .9521(9) .022(13) Uiso
H22c .296(10) -.004(4) .9227(13) .06(2) Uiso
H31c .063(10) .221(3) .9205(12) .043(18) Uiso
H32c .000(9) .133(6) .8974(15) .07(2) Uiso
H41c .465(8) .187(5) .8948(14) .06(2) Uiso
H42c .403(10) .100(3) .8732(13) .045(18) Uiso
H51c .102(9) .249(7) .8445(17) .10(3) Uiso
H52c .192(10) .328(3) .8664(13) .048(19) Uiso
H61c .514(10) .202(3) .8189(13) .044(18) Uiso
H62c .579(10) .293(6) .8400(17) .09(3) Uiso
H71c .307(11) .428(3) .8108(14) .06(2) Uiso
H72c .225(7) .349(5) .7893(14) .06(2) Uiso
H81c .713(9) .386(6) .7834(16) .08(3) Uiso
H82c .630(12) .299(3) .7635(15) .07(2) Uiso
H91c .439(12) .529(3) .7549(15) .07(2) Uiso
H92c .341(8) .450(7) .7355(18) .10(3) Uiso
H101c .838(9) .484(7) .7278(18) .10(3) Uiso
H102c .757(11) .400(3) .7070(14) .06(2) Uiso
H111c .570(10) .627(3) .7007(12) .042(18) Uiso
H112c .469(7) .547(6) .6800(16) .07(2) Uiso
H121c .958(9) .585(6) .6727(17) .09(3) Uiso
H122c .878(12) .500(3) .6522(15) .07(2) Uiso
H131c .605(10) .642(6) .6224(17) .09(3) Uiso
H132c .682(12) .729(3) .6456(15) .07(2) Uiso
H141c .998(10) .603(3) .5967(12) .040(17) Uiso
H142c 1.072(10) .688(7) .6183(19) .11(3) Uiso
H151c .709(9) .751(7) .5692(18) .10(3) Uiso
H152c .791(13) .829(4) .5915(15) .08(3) Uiso
H161c .988(13) .833(5) .5348(13) .08(3) Uiso
H162c 1.197(9) .787(7) .5622(18) .09(3) Uiso
H163c 1.101(16) .713(5) .5384(19) .11(4) Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C .017 .009 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
O .047 .032 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
H 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 0 -2
1 -1 2
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
H12 C1 H11 109(4) ?
H12 C1 O1a 102(3) ?
H12 C1 C2 119(4) ?
H11 C1 O1a 114(2) ?
H11 C1 C2 107(2) ?
O1a C1 C2 107.2(4) yes
H2 C2 O1b 106(3) ?
H2 C2 C1 119(4) ?
H2 C2 C3 104(3) ?
O1b C2 C1 104.7(4) yes
O1b C2 C3 109.4(5) yes
C1 C2 C3 114.0(5) yes
H32 C3 H31 120(4) ?
H32 C3 O1c 106(2) ?
H32 C3 C2 113(3) ?
H31 C3 O1c 105(3) ?
H31 C3 C2 104(2) ?
O1c C3 C2 106.7(4) yes
C1a O1a C1 118.0(4) yes
O2a C1a O1a 120.8(5) yes
O2a C1a C2a 126.2(6) yes
O1a C1a C2a 113.0(5) yes
H21a C2a H22a 116(6) ?
H21a C2a C1a 99(4) ?
H21a C2a C3a 115(5) ?
H22a C2a C1a 105(4) ?
H22a C2a C3a 108(3) ?
C1a C2a C3a 113.1(5) yes
H32a C3a H31a 106(5) ?
H32a C3a C4a 107(4) ?
H32a C3a C2a 111(4) ?
H31a C3a C4a 114(3) ?
H31a C3a C2a 106(3) ?
C4a C3a C2a 112.7(5) yes
H41a C4a H42a 111(5) ?
H41a C4a C5a 109(4) ?
H41a C4a C3a 103(4) ?
H42a C4a C5a 108(3) ?
H42a C4a C3a 114(3) ?
C5a C4a C3a 112.8(5) yes
H51a C5a H52a 104(5) ?
H51a C5a C4a 113(4) ?
H51a C5a C6a 105(4) ?
H52a C5a C4a 105(3) ?
H52a C5a C6a 114(3) ?
C4a C5a C6a 114.7(5) yes
H62a C6a H61a 109(5) ?
H62a C6a C7a 108(4) ?
H62a C6a C5a 106(4) ?
H61a C6a C7a 107(3) ?
H61a C6a C5a 113(3) ?
C7a C6a C5a 114.0(5) yes
H72a C7a H71a 102(5) ?
H72a C7a C8a 107(4) ?
H72a C7a C6a 112(4) ?
H71a C7a C8a 113(3) ?
H71a C7a C6a 107(3) ?
C8a C7a C6a 114.7(5) yes
H81a C8a H82a 107(6) ?
H81a C8a C7a 113(3) ?
H81a C8a C9a 105(3) ?
H82a C8a C7a 109(4) ?
H82a C8a C9a 107(5) ?
C7a C8a C9a 114.8(5) yes
H91a C9a H92a 109(6) ?
H91a C9a C10a 104(4) ?
H91a C9a C8a 111(4) ?
H92a C9a C10a 114(4) ?
H92a C9a C8a 105(4) ?
C10a C9a C8a 114.9(5) yes
H102a C10a H101a 104(5) ?
H102a C10a C11a 105(3) ?
H102a C10a C9a 116(3) ?
H101a C10a C11a 112(4) ?
H101a C10a C9a 105(4) ?
C11a C10a C9a 114.9(5) yes
H111a C11a H112a 98(5) ?
H111a C11a C10a 112(4) ?
H111a C11a C12a 111(3) ?
H112a C11a C10a 106(3) ?
H112a C11a C12a 115(4) ?
C10a C11a C12a 114.8(5) yes
H122a C12a H121a 110(6) ?
H122a C12a C13a 108(3) ?
H122a C12a C11a 111(3) ?
H121a C12a C13a 109(5) ?
H121a C12a C11a 103(4) ?
C13a C12a C11a 114.6(5) yes
H132a C13a H131a 111(6) ?
H132a C13a C14a 104(4) ?
H132a C13a C12a 110(4) ?
H131a C13a C14a 114(4) ?
H131a C13a C12a 104(4) ?
C14a C13a C12a 113.9(6) yes
H142a C14a H141a 110(6) ?
H142a C14a C15a 105(4) ?
H142a C14a C13a 114(4) ?
H141a C14a C15a 109(5) ?
H141a C14a C13a 104(5) ?
C15a C14a C13a 114.6(6) yes
H151a C15a H152a 108(8) ?
H151a C15a C14a 106(6) ?
H151a C15a C16a 103(6) ?
H152a C15a C14a 101(4) ?
H152a C15a C16a 124(5) ?
C14a C15a C16a 114.3(7) yes
H162a C16a H161a 113(7) ?
H162a C16a H163a 109(8) ?
H162a C16a C15a 104(5) ?
H161a C16a H163a 95(6) ?
H161a C16a C15a 115(5) ?
H163a C16a C15a 120(5) ?
C1b O1b C2 116.5(4) yes
O2b C1b O1b 121.8(5) yes
O2b C1b C2b 126.3(5) yes
O1b C1b C2b 111.9(5) yes
H21b C2b H22b 113(5) ?
H21b C2b C1b 109(3) ?
H21b C2b C3b 106(3) ?
H22b C2b C1b 103(4) ?
H22b C2b C3b 112(4) ?
C1b C2b C3b 113.9(5) yes
H32b C3b H31b 107(5) ?
H32b C3b C2b 109(4) ?
H32b C3b C4b 107(4) ?
H31b C3b C2b 106(3) ?
H31b C3b C4b 114(3) ?
C2b C3b C4b 113.9(5) yes
H41b C4b H42b 109(6) ?
H41b C4b C5b 111(5) ?
H41b C4b C3b 104(4) ?
H42b C4b C5b 106(4) ?
H42b C4b C3b 113(4) ?
C5b C4b C3b 113.1(5) yes
H52b C5b H51b 104(6) ?
H52b C5b C4b 111(6) ?
H52b C5b C6b 105(5) ?
H51b C5b C4b 105(3) ?
H51b C5b C6b 116(3) ?
C4b C5b C6b 114.6(5) yes
H62b C6b H61b 114(6) ?
H62b C6b C7b 107(5) ?
H62b C6b C5b 103(4) ?
H61b C6b C7b 106(3) ?
H61b C6b C5b 113(3) ?
C7b C6b C5b 113.9(5) yes
H72b C7b H71b 103(5) ?
H72b C7b C8b 110(4) ?
H72b C7b C6b 110(4) ?
H71b C7b C8b 113(3) ?
H71b C7b C6b 106(3) ?
C8b C7b C6b 114.5(5) yes
H82b C8b H81b 105(5) ?
H82b C8b C7b 105(3) ?
H82b C8b C9b 111(4) ?
H81b C8b C7b 115(3) ?
H81b C8b C9b 106(3) ?
C7b C8b C9b 114.4(5) yes
H92b C9b H91b 102(6) ?
H92b C9b C8b 110(4) ?
H92b C9b C10b 110(4) ?
H91b C9b C8b 104(3) ?
H91b C9b C10b 115(3) ?
C8b C9b C10b 114.6(5) yes
H101b C10b H102b 111(6) ?
H101b C10b C9b 114(4) ?
H101b C10b C11b 105(3) ?
H102b C10b C9b 104(4) ?
H102b C10b C11b 108(5) ?
C9b C10b C11b 114.6(5) yes
H111b C11b H112b 107(5) ?
H111b C11b C12b 108(4) ?
H111b C11b C10b 109(4) ?
H112b C11b C12b 116(3) ?
H112b C11b C10b 102(3) ?
C12b C11b C10b 114.7(5) yes
H121b C12b H122b 108(5) ?
H121b C12b C11b 117(3) ?
H121b C12b C13b 105(3) ?
H122b C12b C11b 103(4) ?
H122b C12b C13b 109(4) ?
C11b C12b C13b 114.2(5) yes
H132b C13b H131b 108(5) ?
H132b C13b C14b 103(4) ?
H132b C13b C12b 113(4) ?
H131b C13b C14b 113(3) ?
H131b C13b C12b 106(3) ?
C14b C13b C12b 114.8(5) yes
H142b C14b H141b 110(5) ?
H142b C14b C15b 103(3) ?
H142b C14b C13b 115(3) ?
H141b C14b C15b 109(4) ?
H141b C14b C13b 105(4) ?
C15b C14b C13b 114.7(6) yes
H152b C15b H151b 115(6) ?
H152b C15b C14b 114(5) ?
H152b C15b C16b 99(4) ?
H151b C15b C14b 101(3) ?
H151b C15b C16b 115(4) ?
C14b C15b C16b 113.9(7) yes
H162b C16b H161b 107(8) ?
H162b C16b H163b 105(8) ?
H162b C16b C15b 112(6) ?
H161b C16b H163b 107(6) ?
H161b C16b C15b 113(5) ?
H163b C16b C15b 112(4) ?
C1c O1c C3 116.0(4) yes
O2c C1c O1c 124.6(6) yes
O2c C1c C2c 124.3(6) yes
O1c C1c C2c 111.0(4) yes
H21c C2c H22c 123(4) ?
H21c C2c C3c 111(2) ?
H21c C2c C1c 105(2) ?
H22c C2c C3c 102(3) ?
H22c C2c C1c 102(3) ?
C3c C2c C1c 112.6(6) yes
H32c C3c H31c 109(5) ?
H32c C3c C4c 103(3) ?
H32c C3c C2c 109(4) ?
H31c C3c C4c 114(3) ?
H31c C3c C2c 109(3) ?
C4c C3c C2c 113.1(5) yes
H41c C4c H42c 103(5) ?
H41c C4c C3c 105(3) ?
H41c C4c C5c 112(4) ?
H42c C4c C3c 114(3) ?
H42c C4c C5c 107(3) ?
C3c C4c C5c 114.8(5) yes
H51c C5c H52c 104(5) ?
H51c C5c C6c 107(4) ?
H51c C5c C4c 114(4) ?
H52c C5c C6c 114(3) ?
H52c C5c C4c 104(3) ?
C6c C5c C4c 114.1(5) yes
H62c C6c H61c 107(5) ?
H62c C6c C5c 104(4) ?
H62c C6c C7c 110(4) ?
H61c C6c C5c 113(3) ?
H61c C6c C7c 107(3) ?
C5c C6c C7c 115.6(5) yes
H72c C7c H71c 101(5) ?
H72c C7c C8c 107(3) ?
H72c C7c C6c 113(4) ?
H71c C7c C8c 117(3) ?
H71c C7c C6c 103(3) ?
C8c C7c C6c 114.8(5) yes
H81c C8c H82c 104(6) ?
H81c C8c C7c 107(4) ?
H81c C8c C9c 110(4) ?
H82c C8c C7c 113(4) ?
H82c C8c C9c 107(3) ?
C7c C8c C9c 114.8(5) yes
H92c C9c H91c 100(6) ?
H92c C9c C10c 111(4) ?
H92c C9c C8c 111(5) ?
H91c C9c C10c 114(4) ?
H91c C9c C8c 104(3) ?
C10c C9c C8c 115.2(5) yes
H101c C10c H102c 103(6) ?
H101c C10c C9c 107(4) ?
H101c C10c C11c 110(4) ?
H102c C10c C9c 116(3) ?
H102c C10c C11c 105(3) ?
C9c C10c C11c 115.2(5) yes
H112c C11c H111c 104(5) ?
H112c C11c C12c 110(4) ?
H112c C11c C10c 110(4) ?
H111c C11c C12c 114(3) ?
H111c C11c C10c 102(3) ?
C12c C11c C10c 115.7(5) yes
H122c C12c H121c 104(6) ?
H122c C12c C11c 114(4) ?
H122c C12c C13c 107(3) ?
H121c C12c C11c 106(4) ?
H121c C12c C13c 110(4) ?
C11c C12c C13c 114.7(5) yes
H131c C13c H132c 111(6) ?
H131c C13c C14c 102(4) ?
H131c C13c C12c 110(4) ?
H132c C13c C14c 115(4) ?
H132c C13c C12c 104(3) ?
C14c C13c C12c 114.9(5) yes
H141c C14c H142c 104(6) ?
H141c C14c C13c 116(3) ?
H141c C14c C15c 107(3) ?
H142c C14c C13c 104(4) ?
H142c C14c C15c 111(5) ?
C13c C14c C15c 114.5(6) yes
H151c C15c H152c 102(6) ?
H151c C15c C16c 106(4) ?
H151c C15c C14c 111(5) ?
H152c C15c C16c 118(4) ?
H152c C15c C14c 103(3) ?
C16c C15c C14c 115.0(7) yes
H162c C16c H163c 106(7) ?
H162c C16c H161c 115(6) ?
H162c C16c C15c 107(4) ?
H163c C16c H161c 98(5) ?
H163c C16c C15c 119(5) ?
H161c C16c C15c 112(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 H12 .96(6) ?
C1 H11 .96(3) ?
C1 O1a 1.433(7) yes
C1 C2 1.502(8) yes
C2 H2 .96(6) ?
C2 O1b 1.441(7) yes
C2 C3 1.522(8) yes
C3 H32 .96(4) ?
C3 H31 .97(4) ?
C3 O1c 1.460(7) yes
O1a C1a 1.341(7) yes
C1a O2a 1.203(7) yes
C1a C2a 1.487(8) yes
C2a H21a .96(8) ?
C2a H22a .96(4) ?
C2a C3a 1.525(9) yes
C3a H32a .96(7) ?
C3a H31a .96(3) ?
C3a C4a 1.520(9) yes
C4a H41a .96(7) ?
C4a H42a .96(4) ?
C4a C5a 1.516(9) yes
C5a H51a .96(6) ?
C5a H52a .96(4) ?
C5a C6a 1.516(9) yes
C6a H62a .96(7) ?
C6a H61a .96(4) ?
C6a C7a 1.515(9) yes
C7a H72a .96(6) ?
C7a H71a .96(4) ?
C7a C8a 1.506(9) yes
C8a H81a .96(4) ?
C8a H82a .96(7) ?
C8a C9a 1.521(9) yes
C9a H91a .96(6) ?
C9a H92a .96(5) ?
C9a C10a 1.514(9) yes
C10a H102a .96(4) ?
C10a H101a .96(6) ?
C10a C11a 1.510(9) yes
C11a H111a .96(4) ?
C11a H112a .96(5) ?
C11a C12a 1.519(9) yes
C12a H122a .96(4) ?
C12a H121a .96(7) ?
C12a C13a 1.514(10) yes
C13a H132a .96(7) ?
C13a H131a .96(5) ?
C13a C14a 1.514(10) yes
C14a H142a .96(5) ?
C14a H141a .96(8) ?
C14a C15a 1.505(11) yes
C15a H151a .96(11) ?
C15a H152a .96(7) ?
C15a C16a 1.511(14) yes
C16a H162a .96(9) ?
C16a H161a .96(6) ?
C16a H163a .96(8) ?
O1b C1b 1.354(6) yes
C1b O2b 1.200(6) yes
C1b C2b 1.480(8) yes
C2b H21b .96(4) ?
C2b H22b .96(8) ?
C2b C3b 1.515(9) yes
C3b H32b .96(7) ?
C3b H31b .96(4) ?
C3b C4b 1.520(8) yes
C4b H41b .96(7) ?
C4b H42b .96(5) ?
C4b C5b 1.520(9) yes
C5b H52b .96(8) ?
C5b H51b .96(4) ?
C5b C6b 1.522(9) yes
C6b H62b .96(8) ?
C6b H61b .96(4) ?
C6b C7b 1.518(9) yes
C7b H72b .96(6) ?
C7b H71b .96(4) ?
C7b C8b 1.509(9) yes
C8b H82b .96(6) ?
C8b H81b .96(4) ?
C8b C9b 1.512(9) yes
C9b H92b .96(6) ?
C9b H91b .96(5) ?
C9b C10b 1.516(9) yes
C10b H101b .96(5) ?
C10b H102b .96(8) ?
C10b C11b 1.521(9) yes
C11b H111b .96(6) ?
C11b H112b .96(4) ?
C11b C12b 1.504(9) yes
C12b H121b .96(4) ?
C12b H122b .96(7) ?
C12b C13b 1.514(10) yes
C13b H132b .96(6) ?
C13b H131b .96(4) ?
C13b C14b 1.513(10) yes
C14b H142b .96(4) ?
C14b H141b .96(6) ?
C14b C15b 1.510(10) yes
C15b H152b .96(8) ?
C15b H151b .96(5) ?
C15b C16b 1.515(12) yes
C16b H162b .96(10) ?
C16b H161b .96(6) ?
C16b H163b .96(5) ?
O1c C1c 1.345(7) yes
C1c O2c 1.199(6) yes
C1c C2c 1.524(9) yes
C2c H21c .96(3) ?
C2c H22c .96(5) ?
C2c C3c 1.524(9) yes
C3c H32c .96(6) ?
C3c H31c .97(4) ?
C3c C4c 1.509(9) yes
C4c H41c .96(5) ?
C4c H42c .96(4) ?
C4c C5c 1.520(9) yes
C5c H51c .96(6) ?
C5c H52c .96(4) ?
C5c C6c 1.511(9) yes
C6c H62c .96(7) ?
C6c H61c .96(4) ?
C6c C7c 1.513(9) yes
C7c H72c .96(5) ?
C7c H71c .96(4) ?
C7c C8c 1.508(9) yes
C8c H81c .96(6) ?
C8c H82c .96(4) ?
C8c C9c 1.520(9) yes
C9c H92c .96(6) ?
C9c H91c .96(4) ?
C9c C10c 1.507(10) yes
C10c H101c .96(6) ?
C10c H102c .96(4) ?
C10c C11c 1.515(9) yes
C11c H112c .96(5) ?
C11c H111c .96(4) ?
C11c C12c 1.502(10) yes
C12c H122c .96(5) ?
C12c H121c .96(6) ?
C12c C13c 1.518(10) yes
C13c H131c .96(7) ?
C13c H132c .96(5) ?
C13c C14c 1.505(10) yes
C14c H141c .96(4) ?
C14c H142c .96(7) ?
C14c C15c 1.513(10) yes
C15c H151c .96(6) ?
C15c H152c .96(5) ?
C15c C16c 1.509(12) yes
C16c H162c .96(6) ?
C16c H163c .96(7) ?
C16c H161c .96(5) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
H161a H163a 1.42(9) .
H111a H112a 1.45(8) .
H161c H163c 1.45(8) .
H91c H92c 1.47(10) .
H71c H72c 1.48(8) .
H91b H92b 1.49(9) .
H151c H152c 1.50(10) .
H71a H72a 1.50(9) .
H101c H102c 1.50(9) .
H71b H72b 1.50(9) .
H41c H42c 1.51(8) .
H121c H122c 1.51(9) .
H51c H52c 1.51(9) .
H51b H52b 1.51(11) .
H141c H142c 1.51(10) .
H101a H102a 1.52(9) .
H111c H112c 1.52(8) .
H81c H82c 1.52(9) .
H51a H52a 1.52(9) .
H81b H82b 1.53(8) .
H162b H163b 1.53(11) .
H162c H163c 1.53(11) .
H31a H32a 1.54(9) .
H81a H82a 1.54(10) .
H161b H162b 1.54(14) .
H31b H32b 1.55(9) .
H111b H112b 1.55(9) .
H61c H62c 1.55(9) .
H151a H152a 1.55(14) .
H131b H132b 1.55(9) .
H161b H163b 1.55(7) .
H121b H122b 1.56(9) .
H91a H92a 1.56(10) .
H11 H12 1.56(8) .
H41b H42b 1.57(10) .
H61a H62a 1.57(10) .
H31c H32c 1.57(8) .
H162a H163a 1.57(13) .
H141b H142b 1.57(9) .
H121a H122a 1.57(10) .
H141a H142a 1.58(11) .
H131a H132a 1.58(10) .
H131c H132c 1.58(10) .
H41a H42a 1.58(9) .
H101b H102b 1.59(10) .
H21b H22b 1.60(9) .
H161a H162a 1.60(11) .
H61b H62b 1.61(10) .
H151b H152b 1.62(11) .
H161c H162c 1.62(9) .
H21a H22a 1.63(10) .
H31 H32 1.67(5) .
H21c H22c 1.69(6) .
O1a H12 1.89(6) .
C1a H21a 1.89(8) .
C16b H152b 1.92(7) .
C14a H152a 1.93(6) .
C14b H151b 1.93(5) .
O1b H2 1.94(5) .
C1b H22b 1.94(8) .
C14c H131c 1.94(6) .
O1c H31 1.95(4) .
O1c H32 1.96(4) .
C10c H111c 1.96(3) .
C16a H151a 1.96(10) .
C10b H112b 1.96(4) .
C15b H142b 1.96(3) .
C14c H152c 1.96(5) .
C11b H122b 1.96(6) .
C4c H32c 1.97(5) .
C3c H22c 1.97(4) .
C3a H41a 1.97(6) .
C14b H132b 1.97(5) .
C6c H71c 1.97(4) .
C5b H62b 1.97(7) .
C13c H142c 1.97(6) .
C1c H22c 1.97(5) .
C5c H62c 1.97(6) .
C1a H22a 1.97(6) .
C11a H121a 1.98(6) .
C12a H131a 1.98(4) .
C8b H91b 1.98(4) .
C15a H142a 1.98(4) .
C10a H91a 1.98(5) .
C13a H141a 1.98(7) .
C3 H2 1.98(6) .
C15a H162a 1.98(8) .
C11a H102a 1.98(4) .
C14a H132a 1.98(6) .
C9b H102b 1.98(7) .
C12c H132c 1.98(4) .
C4c H52c 1.99(4) .
C13b H121b 1.99(4) .
C8c H91c 1.99(4) .
C3b H41b 1.99(7) .
C7b H82b 1.99(5) .
C4a H52a 1.99(3) .
C9a H101a 1.99(5) .
C3c H41c 1.99(5) .
C11c H102c 1.99(4) .
C13b H141b 1.99(6) .
C8a H92a 2.00(4) .
C2 H31 2.00(4) .
C11c H121c 2.00(5) .
C11b H101b 2.00(4) .
C9a H81a 2.00(3) .
C10a H112a 2.00(4) .
C6a H51a 2.00(5) .
C9b H81b 2.00(4) .
C4b H51b 2.00(4) .
C14a H151a 2.00(10) .
C12b H131b 2.00(4) .
C3b H21b 2.00(3) .
C2 H11 2.00(3) .
C6b H52b 2.00(7) .
C16c H151c 2.01(6) .
C8a H72a 2.01(5) .
C5a H62a 2.01(6) .
C2b H31b 2.01(4) .
C1c H21c 2.01(4) .
C1b H21b 2.01(5) .
C6b H71b 2.01(3) .
C7b H61b 2.01(4) .
C15c H141c 2.01(3) .
C7c H81c 2.01(5) .
C8c H72c 2.01(4) .
C9c H101c 2.01(5) .
C6c H51c 2.01(5) .
C2a H31a 2.01(3) .
C12b H111b 2.01(5) .
C6a H71a 2.02(4) .
C5b H42b 2.02(4) .
C15c H162c 2.02(5) .
C7c H61c 2.02(3) .
C7a H61a 2.02(4) .
C7b H62b 2.02(7) .
C13c H122c 2.02(4) .
O1a H11 2.02(3) .
C9c H82c 2.02(4) .
C4a H32a 2.02(6) .
C4b H32b 2.03(6) .
C13a H122a 2.03(4) .
C5a H42a 2.03(4) .
C7a H62a 2.03(7) .
C9a H82a 2.03(7) .
C5c H42c 2.03(4) .
C15a H141a 2.03(8) .
C7a H82a 2.03(6) .
C11b H102b 2.03(7) .
C2b H32b 2.04(6) .
C5a H41a 2.04(6) .
C3a H22a 2.04(4) .
C15b H141b 2.04(6) .
C13b H122b 2.04(7) .
C12c H112c 2.04(5) .
C8b H72b 2.04(5) .
C13a H121a 2.04(7) .
C10b H111b 2.04(6) .
C2c H32c 2.05(5) .
C7c H62c 2.05(6) .
C10c H112c 2.05(6) .
C2c H31c 2.05(3) .
C12a H132a 2.05(6) .
C10b H92b 2.05(5) .
C11c H101c 2.05(6) .
C8b H92b 2.05(6) .
C13c H121c 2.05(6) .
C6b H72b 2.05(6) .
C12c H131c 2.06(6) .
C9c H81c 2.06(6) .
C15c H142c 2.06(7) .
C10c H92c 2.06(5) .
C9b H82b 2.06(5) .
C12a H111a 2.06(4) .
C5b H41b 2.06(7) .
C8a H91a 2.07(6) .
C14c H151c 2.07(7) .
C10a H111a 2.07(5) .
C8c H92c 2.07(6) .
C11a H122a 2.07(5) .
C15b H162b 2.07(9) .
C15c H161c 2.07(6) .
C11a H101a 2.07(6) .
C4b H52b 2.07(8) .
C15b H163b 2.07(5) .
C3b H22b 2.08(7) .
C5c H41c 2.08(5) .
C3c H21c 2.08(4) .
C7c H82c 2.08(6) .
C6a H72a 2.08(6) .
C2a H32a 2.08(7) .
C12b H132b 2.08(6) .
C8b H71b 2.08(5) .
C14b H131b 2.08(6) .
C7a H81a 2.08(5) .
C6c H72c 2.08(5) .
C12c H111c 2.08(5) .
C8a H71a 2.08(6) .
C10c H91c 2.09(6) .
C11c H122c 2.09(6) .
C5c H61c 2.09(5) .
C5a H61a 2.09(5) .
C6c H52c 2.09(5) .
C15b H161b 2.09(8) .
C4a H51a 2.09(6) .
C14b H152b 2.09(7) .
C4c H31c 2.09(5) .
C3c H42c 2.10(5) .
C10a H92a 2.10(7) .
C2 H32 2.10(4) .
C13a H142a 2.10(6) .
C5b H61b 2.10(6) .
C3b H42b 2.10(6) .
C9b H101b 2.10(6) .
C14a H131a 2.10(6) .
C6a H52a 2.10(5) .
C14c H132c 2.10(6) .
C4c H51c 2.10(6) .
C4a H31a 2.10(4) .
C15a H161a 2.10(6) .
C7b H81b 2.10(5) .
C13b H142b 2.10(5) .
C4b H31b 2.10(5) .
C3a H42a 2.11(6) .
C13c H141c 2.11(5) .
C12b H112b 2.11(5) .
C9c H102c 2.11(5) .
C16b H151b 2.11(6) .
C10b H91b 2.11(6) .
C12a H112a 2.11(6) .
C3a H21a 2.12(7) .
C9a H102a 2.12(5) .
C11b H121b 2.12(5) .
C8c H71c 2.12(5) .
C6b H51b 2.13(5) .
C2 H12 2.14(6) .
C16c H152c 2.14(6) .
C1 H2 2.14(5) .
C15c H163c 2.15(8) .
C15a H163a 2.16(9) .
O2a H12 2.19(6) .
C16a H152a 2.20(8) .
H142a H151a 2.20(11) .
O1a O2a 2.213(6) .
H152b H163b 2.22(10) .
O2b H2 2.22(5) .
H141b H151b 2.22(8) .
H102b H112b 2.23(8) .
O1b O2b 2.232(5) .
H62b H71b 2.25(8) .
H2 H31 2.25(8) .
O1c O2c 2.254(5) .
H152b H161b 2.25(11) .
H41a H52a 2.26(8) .
H121a H131a 2.27(8) .
O1a H21a 2.27(7) .
H62c H71c 2.28(8) .
H141a H152a 2.28(10) .
H101c H111c 2.28(8) .
H122b H131b 2.28(8) .
H92a H82a 2.29(9) .
H22c H32c 2.29(7) .
H22b H31b 2.29(8) .
H142b H152b 2.29(8) .
H151a H161a 2.29(13) .
H151c H161c 2.29(9) .
H62a H71a 2.30(8) .
H52c H62c 2.30(8) .
H142c H152c 2.31(9) .
H41c H52c 2.31(7) .
H121c H132c 2.31(8) .
H101b H111b 2.31(7) .
H82b H91b 2.31(7) .
H112b H122b 2.31(8) .
H131a H141a 2.31(9) .
H31a H41a 2.31(7) .
H41b H51b 2.32(8) .
H91a H81a 2.32(7) .
H81c H91c 2.32(8) .
H122a H132a 2.32(8) .
H131c H141c 2.32(7) .
C1a H12 2.32(6) .
H21b H32b 2.33(7) .
H91b H102b 2.33(9) .
H132b H142b 2.33(7) .
C1 O1b 2.330(7) .
H131b H141b 2.33(8) .
H51b H62b 2.33(8) .
H112a H121a 2.33(9) .
H122c H131c 2.33(8) .
H2 H32 2.33(7) .
O1b H22b 2.34(7) .
H132a H142a 2.34(9) .
H21c H31c 2.34(6) .
H132c H142c 2.34(9) .
H111c H121c 2.34(7) .
H32c H42c 2.34(7) .
H21a H31a 2.34(8) .
H71b H82b 2.34(7) .
H121b H132b 2.35(7) .
O1b C2b 2.349(7) .
H22a H32a 2.35(8) .
H92a H101a 2.35(9) .
H52a H62a 2.35(8) .
H101a H112a 2.35(8) .
H151a H163a 2.35(13) .
H32b H42b 2.36(8) .
O1a C2a 2.359(8) .
H31c H41c 2.36(7) .
H22c H42c 2.36(7) .
H52b H61b 2.36(9) .
H102c H112c 2.36(7) .
C2 O1a 2.364(7) .
H51a H61a 2.36(8) .
H61b H72b 2.36(8) .
O1c C2c 2.366(8) .
H91a H102a 2.37(7) .
H31b H41b 2.37(8) .
H42b H52b 2.37(10) .
H81b H92b 2.37(7) .
C1b H2 2.37(5) .
H72a H81a 2.37(7) .
C2 C1b 2.378(8) .
H91c H101c 2.38(8) .
C1 C1a 2.379(8) .
C3 C1c 2.380(9) .
H32a H42a 2.38(8) .
H21c H32c 2.38(7) .
H141c H151c 2.38(8) .
H102a H111a 2.38(6) .
H61a H72a 2.39(7) .
C2 O1c 2.393(8) .
H72c H82c 2.39(7) .
O2b C2b 2.394(7) .
H11 H2 2.40(6) .
H71a H82a 2.40(8) .
O2a C2a 2.402(7) .
H42a H51a 2.41(8) .
H151c H163c 2.41(10) .
O2c C2c 2.413(7) .
H82c H92c 2.41(8) .
H151b H162b 2.41(11) .
H61c H72c 2.41(7) .
H71c H81c 2.42(8) .
H51c H61c 2.42(7) .
C3 O1b 2.418(6) .
H111b H121b 2.42(7) .
O2c H22c 2.42(6) .
O1b H31 2.43(4) .
H131a H152a 2.43(9) .
H92b H101b 2.44(8) .
H72b H81b 2.44(8) .
H111a H122a 2.44(7) .
H112c H122c 2.44(8) .
H42c H51c 2.45(7) .
H152a H162a 2.45(11) .
H152c H162c 2.45(8) .
H151b H163b 2.46(8) .
H102a H122a 2.47(7) .
H31a H52a 2.48(6) .
O1b H11 2.48(3) .
H131b H151b 2.48(8) .
H152c H161c 2.48(8) .
H82a H101a 2.49(10) .
H31b H51b 2.49(7) .
H52b H72b 2.49(11) .
H132c H152c 2.49(8) .
H92c H102c 2.49(8) .
H142b H161b 2.49(9) .
H91a H111a 2.50(8) .
H72c H92c 2.50(9) .
C13a H152a 2.50(7) .
H71b H91b 2.50(7) .
H131c H151c 2.51(10) .
H42c H61c 2.51(7) .
C1b C3b 2.510(8) .
C1a C3a 2.513(8) .
O2a H21a 2.51(7) 1_455
H51a H72a 2.52(9) .
C4c H22c 2.52(5) .
H121c H142c 2.52(10) .
H91c H111c 2.52(7) .
H71a H92a 2.53(8) .
H61c H82c 2.53(7) .
H102b H122b 2.53(10) .
C3a C5a 2.529(9) .
H91b H112b 2.53(7) .
H102c H122c 2.53(8) .
C2c C4c 2.530(9) .
C14a C16a 2.533(13) .
H72b H92b 2.53(10) .
C2a C4a 2.535(9) .
C14b C16b 2.535(12) .
C11b C13b 2.535(10) .
H32c H51c 2.54(9) .
C1c C3c 2.536(8) .
C1 C3 2.536(8) .
C3b C5b 2.536(9) .
O2b H22b 2.54(7) 1_655
C12a C14a 2.538(10) .
C13c C15c 2.539(11) .
H132a H151a 2.54(12) .
C7b C9b 2.540(9) .
H141a H162a 2.54(12) .
C13a C15a 2.541(12) .
H111c H132c 2.54(7) .
C5a C7a 2.543(9) .
C11c C13c 2.543(10) .
C6a C8a 2.544(9) .
C2b C4b 2.544(9) .
C4c C6c 2.544(10) .
H121a H141a 2.54(11) .
H81b H101b 2.54(7) .
H112a H131a 2.54(8) .
C6c C8c 2.545(10) .
C13b C15b 2.545(10) .
C6b C8b 2.546(9) .
H51c H72c 2.55(9) .
H21b H42b 2.55(8) .
C10b C12b 2.548(10) .
C5b C7b 2.548(9) .
C9a C11a 2.548(10) .
C12c C14c 2.548(10) .
C8b C10b 2.549(9) .
H52c H71c 2.55(7) .
H101c H121c 2.55(10) .
C14c C16c 2.549(12) .
H62b H82b 2.55(9) .
C7a C9a 2.550(9) .
C12b C14b 2.550(10) .
H121b H142b 2.55(7) .
C7c C9c 2.551(10) .
H92a H112a 2.55(8) .
C9c C11c 2.552(10) .
C3c C5c 2.552(9) .
C10a C12a 2.552(10) .
C11a C13a 2.553(10) .
H92c H112c 2.55(9) .
C4a C6a 2.554(9) .
C10c C12c 2.554(10) .
H81c H101c 2.56(9) .
C8c C10c 2.556(10) .
C9b C11b 2.556(10) .
H41c H62c 2.56(9) .
H52a H71a 2.56(7) .
C8a C10a 2.558(9) .
C5c C7c 2.559(9) .
H42b H61b 2.56(8) .
H72a H91a 2.56(9) .
C4b C6b 2.560(9) .
H61b H81b 2.56(7) .
H31c H52c 2.56(7) .
H92b H111b 2.56(9) .
H42a H61a 2.57(8) .
H122b H141b 2.57(10) .
H61a H81a 2.57(7) .
C1c H31 2.57(4) .
H122c H141c 2.57(7) .
C13c H152c 2.57(5) .
H101a H121a 2.58(10) .
O1c H21c 2.58(4) .
H62c H81c 2.58(9) .
H82b H102b 2.58(10) .
H81a H102a 2.58(7) .
H142c H162c 2.58(10) .
H41b H22c 2.58(10) 2_557
H101b H121b 2.58(7) .
H51b H71b 2.58(7) .
H62a H82a 2.58(10) .
O1c H12 2.58(7) .
H32b H52b 2.58(11) .
H71c H91c 2.59(8) .
H122a H142a 2.59(8) .
H32a H51a 2.59(10) .
H112b H131b 2.59(7) .
O2c H21c 2.59(4) 1_655
C13b H151b 2.59(5) .
H41b H62b 2.60(10) .
C16b H142b 2.60(4) .
C1c H32 2.60(5) .
O1c H31c 2.60(5) .
H132b H152b 2.60(10) .
H52a H32b 2.60(9) 2_667
H32a H71c 2.60(10) .
H41a H62a 2.60(10) .
H111a H132a 2.60(9) .
C9b H112b 2.60(4) .
H111b H132b 2.61(9) .
H152a H161a 2.61(10) .
H21a H41a 2.61(10) .
H82c H102c 2.61(8) .
H11 H11 2.62(5) 2_567
C3a H52a 2.62(4) .
C2a H41a 2.62(7) .
C7b H91b 2.62(5) .
H22b H41b 2.62(10) .
C14b H121b 2.62(4) .
C9c H111c 2.62(4) .
C12a H102a 2.62(4) .
C11c H132c 2.62(5) .
C4b H21b 2.62(4) .
C5c H71c 2.63(5) .
C3b H51b 2.63(5) .
C11a H131a 2.63(5) .
H112c H131c 2.63(9) .
O2b H32b 2.63(6) .
H142a H163a 2.63(11) .
C15b H132b 2.63(6) .
O1b H12 2.64(6) .
C16a H142a 2.64(5) .
H141b H162b 2.64(13) .
H22a H42a 2.64(8) .
C15c H131c 2.64(7) .
C12c H102c 2.64(5) .
H31b H22c 2.64(7) 2_657
C2b H41b 2.64(7) .
C10b H81b 2.64(4) .
H162a H142b 2.64(11) 2_667
C1b H32b 2.64(6) .
O2a H21b 2.64(3) 2_567
C2 O2b 2.642(7) .
C11b H131b 2.64(5) .
C1a H31a 2.64(4) .
C9a H112a 2.64(5) .
C7c H91c 2.64(5) .
C1 O2a 2.644(8) .
C6c H42c 2.65(4) .
C12b H101b 2.65(5) .
O2c H31 2.65(4) 2_657
O2c H31 2.65(4) .
C16c H141c 2.65(4) .
C7a H92a 2.65(5) .
C7a H51a 2.65(6) .
C10a H81a 2.65(4) .
C8c H61c 2.65(4) .
C5c H32c 2.66(6) .
C8b H61b 2.66(5) .
O1a H32 2.66(4) .
C12c H142c 2.66(7) .
C3c H52c 2.66(4) .
C11a H91a 2.66(6) .
C5a H71a 2.66(5) .
C6b H42b 2.66(5) .
C15a H132a 2.66(7) .
C14c H122c 2.66(5) .
H31b H42c 2.66(6) 2_657
H51a H91c 2.66(9) .
C4c H62c 2.66(7) .
C8a H61a 2.67(4) .
C5b H71b 2.67(4) .
C2c H41c 2.67(6) .
H151b H131c 2.67(10) 2_557
C6b H82b 2.67(6) .
C8a H101a 2.67(6) .
C7b H52b 2.67(9) .
C10b H122b 2.67(7) .
H141c H163c 2.67(9) .
C7c H51c 2.67(7) .
H142b H151b 2.68(5) .
C9c H72c 2.68(5) .
C12a H141a 2.68(8) .
C6a H42a 2.68(5) .
C9a H72a 2.68(6) .
H142a H152a 2.68(7) .
H91a H132c 2.68(9) .
O2c H32 2.68(5) .
H132a H152a 2.68(10) .
O2b H31 2.68(4) .
C10a H121a 2.68(7) .
C10c H82c 2.68(5) .
C3 O2c 2.687(8) .
C14a H162a 2.69(9) .
C1b H31b 2.69(4) .
C14c H162c 2.69(7) .
H131c H142c 2.69(9) .
C14a H122a 2.69(4) .
C6c H81c 2.69(6) .
C12b H141b 2.69(6) .
H121a H101b 2.69(10) 2_667
C4b H62b 2.69(7) .
C8b H102b 2.69(8) .
H72a H111c 2.69(9) .
H71a H52b 2.69(11) 2_667
C10c H121c 2.69(7) .
C13b H111b 2.69(6) .
C1c H41c 2.70(6) .
H11 H2 2.70(7) 2_667
C8c H101c 2.70(7) .
H31a H42b 2.70(6) 2_567
C5a H32a 2.70(7) .
H161a H151c 2.70(9) 2_776
H51b H32c 2.70(9) 2_557
O1a H22a 2.71(6) .
C4a H62a 2.71(7) .
H151a H162a 2.71(13) .
H102a H142c 2.71(10) .
C13a H111a 2.71(5) .
H141a H121b 2.71(10) 2_667
H151a H161c 2.71(11) 2_776
C9b H72b 2.71(7) .
H102c H111c 2.71(5) .
H122b H102c 2.71(10) 2_557
H101b H112b 2.71(5) .
C7b H92b 2.72(7) .
H81a H121c 2.72(9) .
O2a H32a 2.72(7) .
C5b H72b 2.72(7) .
O1a H2 2.72(5) .
H62a H42b 2.72(10) 2_667
C4a H22a 2.72(5) .
C13c H112c 2.72(6) .
O1b H21b 2.72(5) .
C1a H32a 2.72(7) .
H132b H141b 2.72(8) .
C9c H112c 2.72(6) .
H32c H41c 2.72(7) .
H132a H141a 2.72(9) .
C7c H92c 2.72(7) .
H52b H62b 2.72(10) .
C11b H92b 2.72(6) .
C10a H82a 2.72(8) .
C5b H32b 2.73(6) .
C1b H31 2.73(4) .
H91a H101a 2.73(8) .
C6a H82a 2.73(7) .
H141c H152c 2.73(5) .
C9a H111a 2.73(6) .
H22c H41c 2.73(8) .
H152b H162b 2.73(11) .
C2c H42c 2.73(5) .
C11c H92c 2.73(7) .
H92c H101c 2.73(7) 1_455
H81b H91b 2.73(5) .
C16a H141a 2.74(8) .
H111b H122b 2.74(8) .
H102a H112a 2.74(5) .
H51c H62c 2.74(8) .
H62b H42c 2.74(10) 2_557
H121b H131b 2.74(5) .
H141b H122c 2.74(9) 2_557
H32a H41a 2.74(9) .
H92a H81a 2.74(5) .
H61c H71c 2.74(5) .
H61a H101c 2.74(9) .
H42a H81c 2.74(9) .
C3b H52b 2.74(9) .
C16b H141b 2.74(7) .
C1c H31c 2.74(5) .
C9b H111b 2.74(6) .
C8a H62a 2.74(7) .
H92a H72b 2.75(10) 2_667
C5a H31a 2.75(5) .
H102b H82c 2.75(10) 2_557
H101a H81b 2.75(9) 2_667
H51a H62a 2.75(8) .
H122a H162c 2.75(10) .
C10a H122a 2.75(6) .
H122c H132c 2.75(5) .
H82a H61b 2.75(10) 2_667
H122a H131a 2.75(5) .
C5b H31b 2.75(6) .
H22c H31c 2.75(5) .
H41a H21b 2.75(9) 2_667
H21b H31b 2.75(5) .
C12b H102b 2.75(8) .
H82c H91c 2.76(5) .
H42c H52c 2.76(5) .
H22a H62c 2.76(9) .
C13c H151c 2.76(7) .
C14a H121a 2.76(7) .
H32b H41b 2.76(9) .
C5a H72a 2.76(6) .
C12c H101c 2.76(7) .
H42b H51b 2.76(5) .
C4c H61c 2.76(5) .
C14c H121c 2.76(7) .
H42a H52a 2.76(5) .
C10c H81c 2.76(7) .
C3a H51a 2.76(6) .
H131a H111b 2.76(9) 2_667
H61b H71b 2.76(5) .
C13a H151a 2.76(10) .
H72c H81c 2.77(6) 1_455
H111a H121a 2.77(7) .
H151c H162c 2.77(8) .
H91b H72c 2.77(8) 2_557
H92b H102b 2.77(8) .
H112c H121c 2.77(6) 1_455
H72c H81c 2.77(7) .
C6c H82c 2.77(6) .
H151c H162c 2.77(7) 1_455
C14b H162b 2.77(11) .
C8b H62b 2.77(7) .
H72b H82b 2.77(6) 1_655
H111a H152c 2.77(9) .
H72a H82a 2.77(7) 1_455
O2b H31a 2.77(4) 2_667
H141a H151a 2.77(12) .
H61a H71a 2.77(5) .
H72b H82b 2.77(7) .
C9b H71b 2.77(5) .
O2b H22c 2.77(4) 2_657
C14b H122b 2.78(7) .
C3c H51c 2.78(7) .
C9a H71a 2.78(6) .
C8c H62c 2.78(7) .
C7a H91a 2.78(6) .
C14b H161b 2.78(8) .
C5c H72c 2.78(6) .
H72a H82a 2.78(8) .
H112c H121c 2.78(7) .
C10b H82b 2.78(6) .
H22a H31a 2.78(4) .
H131c H152c 2.78(9) .
H111a H121a 2.78(7) 1_455
C12a H142a 2.78(6) .
C15b H131b 2.78(6) .
C6c H41c 2.79(6) .
C11a H132a 2.79(7) .
C16c H142c 2.79(8) .
H21b H41b 2.79(9) .
C7a H52a 2.79(5) .
C12a H101a 2.79(6) .
C4a H61a 2.79(6) .
C11c H131c 2.79(7) .
H62b H72b 2.79(9) .
C11b H132b 2.79(6) .
C10c H122c 2.79(6) .
C6a H81a 2.79(5) .
C6a H41a 2.79(7) .
H112a H92b 2.80(9) 2_667
H162b H141c 2.80(13) 2_557
H71b H51c 2.80(9) 2_557
C2a H42a 2.80(6) .
C6b H81b 2.80(5) .
H102b H111b 2.80(9) .
C1 O1c 2.799(8) .
C11c H91c 2.80(6) .
H51c H71c 2.80(9) .
H92b H102b 2.80(7) 1_655
H132b H151b 2.80(9) .
C8b H101b 2.80(6) .
C12c H141c 2.80(5) .
C5c H31c 2.80(5) .
C15c H132c 2.80(6) .
C4b H61b 2.80(6) .
H92c H101c 2.80(7) .
C11a H92a 2.81(7) .
H82b H61c 2.81(8) 2_557
O2c H31b 2.81(6) 2_657
C7b H51b 2.81(6) .
C13c H111c 2.81(5) .
H112b H92c 2.81(9) 2_557
H91a H82a 2.81(9) .
H131b H112c 2.81(9) 2_557
H91a H101a 2.81(7) 1_455
C6b H41b 2.81(7) .
C2b H42b 2.81(6) .
H51a H62a 2.81(7) 1_455
H121a H132a 2.82(9) .
C13a H112a 2.82(6) .
C15a H131a 2.82(6) .
H51c H62c 2.82(7) 1_455
H51b H61c 2.82(6) 2_657
H101c H112c 2.82(8) .
H62a H72a 2.82(9) .
H22b H32b 2.82(9) .
C12b H142b 2.82(5) .
C8c H102c 2.82(6) .
H121c H131c 2.83(9) .
H122a H152c 2.83(9) 1_655
C13b H112b 2.83(5) .
C8a H102a 2.83(5) .
C10b H121b 2.83(5) .
C11b H91b 2.83(6) .
H111a H131a 2.83(8) .
C7c H52c 2.83(5) .
O2a H22a 2.83(6) .
H161a H161c 2.83(11) 2_776
C1 H32 2.83(4) .
H82b H92b 2.83(8) .
H122b H132b 2.84(9) .
H81c H92c 2.84(8) .
H141c H162c 2.84(9) .
H41a H51a 2.84(9) .
C9c H71c 2.84(6) .
H142c H151c 2.84(9) .
C3 H12 2.84(6) .
H62c H72c 2.84(8) .
H72c H91c 2.84(8) .
H92b H112b 2.84(8) .
H31a H21b 2.84(7) 2_567
H41b H52b 2.84(10) .
H141b H152b 2.85(9) .
H91a H112a 2.85(8) .
H152a H132b 2.85(11) 2_667
H52a H61b 2.85(7) 2_567
H121b H141b 2.85(8) .
H101a H111a 2.85(7) .
H111b H122b 2.85(7) 1_655
H51a H71a 2.85(8) .
H42c H62c 2.85(8) .
H42a H71c 2.85(8) 1_655
H102c H121c 2.85(8) .
H132b H141b 2.85(7) 1_655
H122c H142c 2.85(9) .
H81a H101a 2.85(8) .
C13b H152b 2.85(8) .
O2a H31a 2.85(4) .
H152b H162b 2.86(10) 1_655
H72a H92a 2.86(9) .
H72b H91b 2.86(9) .
H61c H81c 2.86(8) .
H31a H32b 2.86(8) 2_667
H102a H121a 2.86(9) .
H152a H142b 2.86(9) 2_567
H112c H132c 2.86(8) .
C4b H22b 2.86(7) .
H71a H81b 2.86(7) 2_567
O2b C3b 2.862(7) .
O2a C3a 2.864(8) .
C3 O1a 2.865(7) .
H61b H82b 2.86(8) .
C4a H21a 2.87(7) .
O1b O1c 2.867(6) .
H92c H111c 2.87(9) .
H51b H42c 2.87(7) 2_657
H32 H21c 2.87(5) 1_655
H102a H132c 2.87(8) 1_655
O1c C3c 2.869(8) .
C14a H163a 2.87(9) .
H32b H41b 2.87(8) 1_655
H71b H82c 2.87(7) 2_657
H131c H142c 2.87(8) 1_455
H52b H62b 2.87(9) 1_655
H41c H51c 2.87(8) .
H32a H41a 2.87(8) 1_455
H142a H152c 2.87(8) 1_655
H71a H81a 2.87(7) .
H111c H122c 2.88(7) .
H32c H41c 2.88(6) 1_455
O2b H21b 2.88(5) .
H21a H32a 2.88(10) .
H112a H122a 2.88(7) .
C1a H11 2.88(3) .
H52c H61c 2.88(7) .
H132a H141a 2.88(8) 1_455
H61a H71c 2.88(7) 1_655
H131b H142b 2.88(7) .
H52b H71b 2.88(10) .
H52a H61a 2.88(7) .
H101b H122b 2.89(9) .
H32c H52c 2.89(8) .
H81b H102b 2.89(9) .
H71b H81b 2.89(7) .
H111b H131b 2.89(8) .
H131a H142a 2.89(8) .
H31c H42c 2.89(7) .
H91c H102c 2.89(7) .
H151b H161b 2.89(10) .
H82c H101c 2.89(9) .
H32a H52a 2.89(9) .
H31b H42b 2.89(8) .
H131b H141c 2.89(6) 2_657
H112a H121b 2.90(7) 2_567
H71c H82c 2.90(7) .
H31a H42a 2.90(7) .
H32 H31c 2.90(6) 1_655
H102b H102c 2.90(10) 2_557
H162a H161b 2.90(12) 2_667
H91b H101b 2.90(8) .
H52a H42b 2.90(8) 2_567
H42a H52c 2.90(7) 1_655
H132c H141c 2.90(7) .
H122b H122c 2.90(9) 2_557
H92a H102a 2.90(8) .
H61a H91c 2.90(8) 1_655
C14c H163c 2.91(8) .
H51b H61b 2.91(7) .
H42b H62b 2.91(9) .
H122a H132c 2.91(7) 1_655
H91b H102c 2.91(7) 2_657
H42a H62a 2.91(9) .
H131a H121b 2.91(8) 2_567
H161b H163c 2.91(11) 1_346
H142a H162a 2.92(10) .
H112b H121b 2.92(7) .
H71a H61b 2.92(8) 2_567
H112b H122c 2.92(7) 2_657
O2b H31b 2.92(5) .
H82b H82c 2.92(8) 2_557
H32b H51b 2.92(8) .
H62b H61c 2.92(9) 2_557
H22a H41a 2.92(9) .
H61a H82a 2.92(9) .
H142b H162b 2.93(12) .
H141b H141c 2.93(8) 2_557
H92a H81b 2.93(9) 2_567
H92a H101b 2.93(8) 2_567
H32a H52c 2.93(9) .
O2c H21c 2.93(3) .
H131b H131c 2.93(9) 2_557
H122a H141a 2.94(10) .
H112a H101b 2.94(9) 2_567
H152a H161b 2.94(9) 2_567
H41a H42b 2.94(9) 2_667
H62a H61b 2.94(9) 2_667
H81a H91c 2.95(7) 1_655
H162b H163c 2.95(14) 2_557
H11 H12 2.95(6) 2_567
H112a H111b 2.95(9) 2_667
H12 H2 2.96(7) .
H152c H163c 2.96(10) .
H141a H142b 2.96(10) 2_667
H151b H141c 2.96(8) 2_657
H161a H163b 2.96(9) 1_774
H81a H111c 2.96(7) 1_655
H42a H62c 2.96(9) .
H21a H21b 2.96(10) 2_667
H131b H122c 2.96(9) 2_657
H71b H72c 2.97(8) 2_557
O2a H21a 2.97(7) .
H41a H32b 2.97(10) 2_667
H112b H112c 2.97(8) 2_557
H112b H102c 2.97(8) 2_657
O1a H11 2.97(4) 2_667
H91b H92c 2.97(9) 2_557
H82a H81b 2.98(9) 2_667
H22a H31c 2.98(6) 1_655
H92a H92b 2.98(9) 2_667
H121a H121b 2.98(9) 2_667
H131a H142b 2.98(7) 2_567
H151a H162a 2.99(11) 1_455
C1c H31 2.99(4) 2_657
H101a H101b 2.99(9) 2_667
H52a H52b 2.99(11) 2_667
H102a H111c 2.99(6) 1_655
H122a H142c 2.99(9) .
H61a H81c 3.00(9) .
H71b H92b 3.00(9) .
H31b H52b 3.00(10) .
H71a H72b 3.00(9) 2_667
H31b H32c 3.00(8) 2_557
H151b H151c 3.00(10) 2_557
O2b H22b 3.00(8) .
H131a H132b 3.00(9) 2_667
H22b H22c 3.01(10) 2_557
O2a H11 3.01(3) .
H41b H42c 3.01(9) 2_557
H132a H152c 3.01(9) .
H71b H61c 3.01(7) 2_657
H152a H163a 3.01(11) .
H51b H72b 3.01(9) .
H91b H82c 3.01(9) 2_657
O1a H2 3.02(6) 2_667
H91c H112c 3.02(9) .
H31a H51a 3.02(8) .
H142a H162c 3.02(10) .
H22a H41c 3.02(8) .
H22a H52c 3.02(8) 1_655
H81a H101c 3.02(9) .
H92a H111a 3.02(9) .
H91a H111c 3.03(8) .
O2a H52c 3.03(5) .
H71c H92c 3.03(9) .
O1c H41c 3.03(6) .
H72a H91c 3.04(9) .
H51a H71c 3.04(9) .
H101c H122c 3.05(9) .
H101a H122a 3.05(9) .
H52a H72a 3.05(8) .
H102a H121c 3.05(9) .
H51b H51c 3.05(9) 2_557
H82a H102a 3.06(9) .
O2b H41b 3.06(7) 1_655
H41b H32c 3.06(10) 2_557
H41c H61c 3.06(8) .
H31c H51c 3.06(9) .
H121c H141c 3.07(8) .
H141b H161b 3.07(11) .
H71a H91a 3.07(9) .
H11 H11 3.08(5) 2_667
H132c H151c 3.08(9) .
O2b H21b 3.08(5) 1_655
C1c C4c 3.080(9) .
H121a H142a 3.08(10) .
H111a H132c 3.08(8) .
H81c H102c 3.08(9) .
H91b H111b 3.09(9) .
H62c H82c 3.09(9) .
H62a H81a 3.09(9) .
H32a H62c 3.10(11) .
H52c H72c 3.10(8) .
O1c H22c 3.10(5) .
H82b H101b 3.10(8) .
H142a H151c 3.11(8) 1_655
H102b H121b 3.11(9) .
H31 H21c 3.11(5) 2_657
H151b H163c 3.11(9) 2_657
C3 C1b 3.118(8) .
H81a H111c 3.12(8) .
H12 H31c 3.12(8) .
H62b H81b 3.12(9) .
H111a H121b 3.13(7) 2_567
H112a H132a 3.13(9) .
C1b H21a 3.13(9) 2_667
H141a H163a 3.13(12) .
H41a H61a 3.14(9) .
H162a H152b 3.14(13) 2_667
H42a H51c 3.14(8) 1_655
H91b H82c 3.14(9) 2_557
H122b H142b 3.14(9) .
H61a H72c 3.14(7) 1_655
H41b H61b 3.14(9) .
H112b H102c 3.15(8) 2_557
H92b H102c 3.15(7) 2_657
H111c H131c 3.16(8) .
H151b H141c 3.16(9) 2_557
H112b H132b 3.16(8) .
H22b H21c 3.16(10) 2_557
H131a H151a 3.16(12) .
H81a H92c 3.16(8) 1_655
H72b H82c 3.16(8) 2_657
H112a H101b 3.17(9) 2_667
H92a H81b 3.17(9) 2_667
O2c H22b 3.17(7) 2_657
H141b H131c 3.17(10) 2_557
H72a H81b 3.18(7) 2_567
H131b H152b 3.18(9) .
H131b H122c 3.18(9) 2_557
H31b H41c 3.18(7) 2_657
H22a H52c 3.18(8) .
H62a H52b 3.18(13) 2_667
O2b C2b 3.185(7) 1_655
O1c H2 3.19(6) .
H51a H61b 3.19(8) 2_567
H61a H91c 3.19(9) .
C3 O2b 3.189(7) .
H61a H92c 3.19(8) 1_655
H132a H162c 3.20(11) .
H31a H41b 3.20(8) 2_567
H12 H32 3.20(6) .
H71b H61c 3.20(8) 2_557
H102a H132c 3.20(9) .
H102a H112c 3.20(7) 1_655
H91b H101c 3.20(8) 2_657
C1 H11 3.21(3) 2_567
H141a H132b 3.21(11) 2_667
H31 H22c 3.21(6) 2_657
H71a H61b 3.21(9) 2_667
H111b H122c 3.21(7) 2_657
O2a H41a 3.21(6) 1_455
O2c H41c 3.21(6) .
H152a H152b 3.21(11) 2_667
H71a H82b 3.21(7) 2_567
O1a O1c 3.214(6) .
H121a H111b 3.22(10) 2_667
H71b H81c 3.22(7) 2_657
H142c H163c 3.22(11) .
H21a H42a 3.22(9) .
H111a H101b 3.22(7) 2_567
H122a H152c 3.22(9) .
H91a H101b 3.22(8) 2_567
H122a H151c 3.23(8) 1_655
H161a H163c 3.23(12) 2_776
H131a H121b 3.23(9) 2_667
H131b H142c 3.23(8) 2_657
H132b H141c 3.23(7) 2_657
H32a H42b 3.23(8) 2_567
H112b H121c 3.24(8) 2_657
H122a H131c 3.24(8) 1_655
H151b H162c 3.24(8) 2_657
H52b H61c 3.24(10) 2_657
H62b H51c 3.24(11) 2_557
H81a H112c 3.24(7) 1_655
H22b H42b 3.25(9) .
H42a H71c 3.25(9) .
H52a H42b 3.25(9) 2_667
O2b H21a 3.26(8) 2_667
H82a H91c 3.26(8) 1_655
H42a H72c 3.26(7) 1_655
H101a H111c 3.26(7) 1_655
C1 H2 3.27(7) 2_667
O1b H32 3.27(3) .
H122b H112c 3.27(10) 2_557
H51a H81c 3.27(10) .
H32b H22c 3.28(8) 2_657
H2 H22b 3.28(8) 1_655
C1 H11 3.28(4) 2_667
C2c H31 3.28(4) 2_657
H121a H152c 3.29(9) 1_655
O2a C2a 3.286(8) 1_455
H62a H71c 3.29(8) 1_655
H101a H132c 3.29(8) 1_655
C1 H31 3.29(4) .
C1b O2c 3.288(7) 2_657
H141a H152c 3.29(9) 1_655
H112a H122b 3.29(8) 2_567
H91a H121c 3.29(10) .
H92a H102b 3.30(9) 2_567
H121a H132c 3.31(8) 1_655
C2 H11 3.31(3) 2_667
H72a H61b 3.31(8) 2_567
H32b H42c 3.31(7) 2_657
H51b H62c 3.31(8) 2_657
C16c H161a 3.31(8) 2_776
C1b H31a 3.31(5) 2_667
H102b H92c 3.32(11) 2_557
H82a H111c 3.32(8) 1_655
H131a H141b 3.33(8) 2_567
H82a H72b 3.33(11) 2_667
C3 H11 3.33(3) .
C2c H41b 3.33(8) 2_557
H162b H151c 3.33(14) 2_557
H92b H82c 3.33(8) 2_657
H52a H62b 3.33(8) 2_567
C1c H31b 3.34(5) 2_657
C1c H42c 3.34(5) .
H51b H42c 3.34(8) 2_557
C4b H31a 3.35(3) 2_567
C1c H32c 3.35(6) .
H72a H101c 3.35(10) .
H82b H72c 3.35(9) 2_557
C4c H31b 3.35(4) 2_657
C1b H22c 3.35(4) 2_657
H91a H81b 3.35(8) 2_567
H152a H142b 3.36(10) 2_667
C3b H22c 3.36(5) 2_657
H132a H142b 3.36(8) 2_567
H102a H131c 3.36(8) 1_655
C1a H21b 3.36(4) 2_567
H112b H101c 3.36(8) 2_657
C4c H21c 3.36(4) .
H132a H161c 3.36(10) .
H51a H42b 3.36(8) 2_567
H92a H82b 3.36(8) 2_567
C16a H161c 3.36(7) 2_776
C14b H163b 3.37(5) .
H111b H102c 3.37(8) 2_657
H131b H121c 3.37(8) 2_657
H72b H61c 3.37(8) 2_657
H101a H92b 3.37(10) 2_667
H62a H91c 3.38(8) 1_655
C14c H161c 3.38(5) .
H41a H52c 3.38(8) 1_655
C3a H42b 3.38(5) 2_567
C14a H161a 3.38(6) .
C3b H42c 3.38(4) 2_657
C5a H32b 3.38(7) 2_667
H152b H163c 3.39(10) 2_657
H111a H142c 3.39(10) .
O2a H31c 3.39(4) .
H12 H21a 3.39(9) 1_455
H91b H81c 3.39(8) 2_657
H151b H142c 3.40(9) 2_657
H151a H163c 3.40(12) 2_776
H152a H162b 3.40(12) 2_567
H163a H161c 3.40(12) 2_776
H152a H141b 3.40(9) 2_567
H112a H102b 3.40(9) 2_567
C7c H32a 3.41(8) .
H132b H122c 3.41(8) 2_657
H52b H42c 3.41(9) 2_657
C2c H31b 3.41(5) 2_657
H22a H51c 3.41(8) 1_655
C15c H142a 3.41(5) 1_455
C1a H52c 3.41(5) .
O2c C2c 3.415(7) 1_655
C2c H22b 3.42(8) 2_557
H132a H121b 3.42(8) 2_567
C3a H71c 3.42(6) .
O2a H22a 3.42(6) 1_455
H51b H41c 3.43(7) 2_657
H31a H21b 3.43(7) 2_667
C15c H161a 3.43(6) 2_776
H72a H101a 3.43(8) 1_455
H52b H82b 3.43(10) 1_655
C3b H52a 3.43(5) 2_667
H32a H21b 3.43(8) 2_567
C15a H161c 3.43(6) 2_776
H22a H32c 3.44(7) 1_655
H51c H81c 3.44(8) 1_455
C7a H111c 3.44(5) .
C12a H152c 3.44(6) 1_655
H41a H71c 3.44(8) 1_655
H72c H101c 3.44(8) 1_455
C3b H41a 3.44(8) 2_667
C5a H91c 3.45(6) .
C2b H41a 3.45(8) 2_667
H51a H82a 3.45(9) 1_455
H131a H122b 3.45(9) 2_567
C4a H32b 3.45(7) 2_667
C1a H2 3.45(6) 2_667
C4b H22c 3.45(5) 2_557
C6b H52a 3.45(4) 2_567
H152a H162a 3.45(12) 1_455
C5a H61b 3.46(4) 2_567
C13c H122a 3.46(4) 1_455
C5c H42a 3.46(4) 1_455
C14a H152c 3.46(5) 1_655
C7c H61a 3.46(4) 1_455
C14b H162a 3.46(9) 2_667
H31b H41b 3.46(9) 1_655
C5b H32c 3.46(7) 2_557
H32a H62a 3.46(9) 1_455
C8b H71a 3.46(4) 2_567
H31b H22c 3.47(8) 2_557
C11b H122c 3.47(5) 2_657
C5b H61c 3.47(4) 2_657
C7b H82c 3.47(5) 2_657
C7b H92a 3.47(7) 2_667
C7a H81b 3.47(4) 2_567
H92c H121c 3.47(9) 1_455
C6a H71c 3.47(4) 1_655
H152b H141c 3.47(9) 2_657
C9b H102c 3.48(4) 2_657
H52a H41b 3.48(8) 2_567
C9a H132c 3.48(6) .
C4c H62b 3.48(8) 2_557
C11a H152c 3.48(7) .
H71a H62b 3.48(9) 2_567
C3 O2c 3.479(7) 2_657
C16a H142b 3.48(5) 2_667
C13c H151b 3.48(7) 2_557
C6c H51b 3.48(4) 2_657
C9c H112b 3.48(5) 2_557
C13b H141c 3.48(4) 2_657
C4b H62a 3.48(8) 2_667
C9c H51a 3.48(7) .
C7a H52b 3.48(10) 2_667
H31b H21c 3.48(7) 2_557
H142b H163b 3.48(6) .
C12c H81a 3.49(5) .
C11a H121b 3.49(4) 2_567
C9a H101b 3.49(5) 2_567
C12b H112a 3.49(5) 2_567
C5b H71a 3.49(6) 2_667
C12b H141a 3.49(9) 2_667
C8c H71b 3.49(4) 2_657
C10c H122b 3.49(8) 2_557
C10b H121a 3.49(8) 2_667
C15c H122a 3.49(5) 1_455
C16c H122a 3.49(6) .
C7c H91b 3.50(6) 2_557
C10b H92a 3.50(5) 2_567
O1b H21a 3.50(8) 2_667
H142a H161a 3.50(8) .
H112c H142c 3.50(9) 1_455
O2a C2b 3.497(8) 2_567
H111a H141a 3.50(9) 1_455
C14c H131b 3.50(4) 2_657
C10c H61a 3.50(6) .
O2c H32c 3.50(6) 1_655
C14c H151b 3.50(7) 2_557
C13c H91a 3.50(7) .
C10c H91b 3.50(5) 2_657
C3c H41b 3.50(8) 2_557
C12a H132c 3.50(5) 1_655
C12a H101b 3.50(6) 2_667
C10c H112b 3.50(5) 2_557
C3c H32 3.50(4) 1_455
C8a H91c 3.50(5) 1_655
H151a H161b 3.50(11) 2_567
H32b H62b 3.51(9) 1_655
C14c H102a 3.51(5) .
H142a H161c 3.51(8) 1_655
C13c H102a 3.51(5) 1_455
C16c H132a 3.51(8) .
C10a H142c 3.51(8) .
H91a H121a 3.51(9) 1_455
C2b O2c 3.507(8) 2_657
C4a H81c 3.51(7) .
C15b H131c 3.51(8) 2_557
H131c H162c 3.51(9) 1_455
C12c H141b 3.51(7) 2_557
C8a H61b 3.51(6) 2_667
C9b H112a 3.51(6) 2_667
O2c C3c 3.511(7) .
H163b H163c 3.51(11) 2_557
C8c H91b 3.51(6) 2_557
C2a H62c 3.51(8) .
C11c H102a 3.51(4) 1_455
C6c H32a 3.51(8) .
C11c H131b 3.51(6) 2_557
C9c H81a 3.51(4) 1_455
C8c H42a 3.51(6) .
H72b H102b 3.52(9) 1_655
H163a H151c 3.52(11) 2_776
C1c H21c 3.52(3) 1_655
C8a H111c 3.52(5) .
C4b H32c 3.52(7) 2_557
H32b H42b 3.52(9) 1_655
C8c H102b 3.52(9) 2_557
O2c O2c 3.517(6) 2_657
C3a H32b 3.52(7) 2_667
C2b H21a 3.52(9) 2_667
O1c C4c 3.518(8) .
C12c H112b 3.52(4) 2_657
H92b H122b 3.52(9) 1_655
C7c H42a 3.52(5) 1_455
C4a H71c 3.52(5) 1_655
C10a H81b 3.52(6) 2_667
C11b H131a 3.52(7) 2_667
C5c H71b 3.52(5) 2_557
C8b H92a 3.52(7) 2_667
C3a H62c 3.52(8) .
C10a H132c 3.52(6) 1_655
C12b H102c 3.53(6) 2_557
O2b O2c 3.525(7) 2_657
C6a H42b 3.53(6) 2_667
H71b H62c 3.53(8) 2_657
H32a H42a 3.53(9) 1_455
C12c H131b 3.53(6) 2_557
C3 H21c 3.53(3) 1_655
C4a H52c 3.53(4) 1_655
C12a H162c 3.53(8) .
C1c O2c 3.530(7) 2_657
H132a H162a 3.53(10) 1_455
C11a H101b 3.53(6) 2_667
C2c H32 3.53(4) 1_455
C9c H61a 3.53(5) 1_455
C14b H122c 3.53(6) 2_557
H141c H161c 3.53(7) .
C8a H121c 3.53(8) .
C9b H82c 3.53(6) 2_557
C6a H101c 3.54(8) .
H151a H163a 3.54(14) 1_455
H31a H41a 3.54(8) 1_455
C14a H121b 3.54(5) 2_667
O1c O2c 3.536(6) 2_657
C16b H141c 3.54(5) 2_557
C3a H21b 3.54(5) 2_567
H32c H62c 3.54(8) 1_455
C14b H131a 3.54(5) 2_567
O2b C2c 3.541(8) 2_657
C6b H82a 3.54(8) 2_667
C6c H71b 3.54(5) 2_557
C3c H51b 3.54(6) 2_557
C14b H152a 3.54(7) 2_567
C11c H72a 3.54(7) .
H32c H42c 3.54(8) 1_455
C16c H151a 3.54(10) 2_776
C11c H81a 3.54(5) .
C5c H62b 3.54(8) 2_557
C6a H91c 3.55(6) 1_655
C8b H101a 3.55(7) 2_667
C10b H82c 3.55(6) 2_557
C6a H91c 3.55(6) .
H21c H41c 3.55(7) .
C11b H102c 3.55(6) 2_557
C1 C1b 3.548(8) .
C10b H112a 3.55(6) 2_667
C9a H81b 3.55(5) 2_567
H111b H141b 3.55(8) 1_655
C16b H152a 3.55(6) 2_567
C15c H122a 3.55(6) .
C15b H162a 3.55(10) 2_667
H31 H22b 3.55(9) 1_655
C10a H132c 3.55(6) .
H163b H151c 3.56(10) 2_557
C13a H142b 3.56(4) 2_567
H132b H162b 3.56(11) 1_655
C5a H42b 3.56(6) 2_567
C11c H122b 3.56(8) 2_557
C10a H111c 3.56(4) 1_655
C5b H62a 3.56(8) 2_667
C13b H122c 3.56(6) 2_557
C13a H121b 3.56(5) 2_567
C6b H71a 3.56(6) 2_567
C4a H71c 3.56(6) .
C7a H61b 3.56(6) 2_567
C2 C1a 3.561(8) .
C10b H112a 3.56(6) 2_567
C9c H102b 3.56(9) 2_557
C11c H81a 3.56(5) 1_455
C5b H42c 3.57(5) 2_657
C7a H61b 3.57(6) 2_667
C12b H131a 3.57(7) 2_667
C6c H22a 3.57(6) .
C9a H81b 3.57(6) 2_667
C9c H61a 3.57(6) .
C6b H71a 3.57(6) 2_667
C9a H72b 3.57(8) 2_667
C14c H162b 3.57(12) 2_557
C13a H111b 3.57(7) 2_667
C15b H141c 3.57(5) 2_657
C10c H102b 3.57(9) 2_557
H51c H61c 3.57(8) 1_455
C4b H52a 3.57(5) 2_667
C6c H82b 3.58(7) 2_557
C16c H151b 3.58(5) 2_657
C4b H52a 3.58(5) 2_567
C15a H161b 3.58(6) 2_567
H51b H62b 3.58(9) 1_655
C11a H101b 3.58(6) 2_567
H31c H41c 3.58(7) 1_455
O1b H11 3.58(3) 2_567
H21a H31c 3.58(8) 1_655
C15a H142b 3.58(5) 2_667
C1b H11 3.58(3) .
C15b H141c 3.58(5) 2_557
C4c H51b 3.58(5) 2_657
C13b H141a 3.58(9) 2_667
C8a H111c 3.58(5) 1_655
C8b H92a 3.58(6) 2_567
C11b H121a 3.58(8) 2_667
C13c H102a 3.58(5) .
C8b H61c 3.58(5) 2_557
C2 O1a 3.581(8) 2_667
C14b H131c 3.58(8) 2_557
C1a H32 3.58(4) .
C4b H41a 3.58(8) 2_667
C12a H152c 3.58(7) .
C15a H132b 3.58(7) 2_667
C7c H42a 3.58(6) .
C2a H52c 3.58(5) .
C12c H122b 3.58(8) 2_557
C3b O2c 3.586(8) 2_657
C2b H31a 3.59(4) 2_567
C13b H122c 3.59(6) 2_657
O1a O1b 3.589(5) .
C16a H151c 3.59(7) 2_776
H2 H21a 3.59(9) 2_667
C6b H42c 3.59(5) 2_557
C3a O2b 3.591(8) 2_667
H142a H161c 3.59(9) .
C13c H141b 3.59(8) 2_557
C7b H61c 3.59(5) 2_557
C15c H111a 3.59(6) .
C12b H131a 3.59(6) 2_567
H31 H21c 3.60(5) 1_655
C16b H162a 3.60(10) 2_667
C9b H72c 3.60(6) 2_557
C6c H62b 3.60(8) 2_557
O1b O2c 3.599(6) 2_657
H12 H31 3.60(7) .
H52b H61b 3.60(10) 1_655
H52a H62a 3.60(9) 1_455
H12 H32 3.60(8) 1_455
C5a H42b 3.60(7) 2_667
C11b H102c 3.60(5) 2_657
C6a H52b 3.60(10) 2_667
C11a H92b 3.60(8) 2_667
H51a H61a 3.60(8) 1_455
C14c H141b 3.60(8) 2_557
H111b H121b 3.60(8) 1_655
C5c H22a 3.60(6) .
C12c H131b 3.60(6) 2_657
H72b H81b 3.61(8) 1_655
H92c H102c 3.61(8) 1_455
H32 H41c 3.61(7) .
C10c H92c 3.61(5) 1_655
H71c H81c 3.61(8) 1_455
C5a H81c 3.61(8) .
C12a H111a 3.61(4) 1_655
C4a H32a 3.61(6) 1_655
C15c H132a 3.61(8) .
C5c H32a 3.61(8) .
C7b H51c 3.61(8) 2_557
C3c H22a 3.61(4) 1_455
C13a H121b 3.61(6) 2_667
C8c H51a 3.61(8) .
O1c H32 3.61(3) 1_455
C3b H41b 3.61(6) 1_655
H141b H163b 3.61(8) .
H132a H142a 3.62(9) 1_455
H161a H152b 3.62(11) 2_667
C9c H91b 3.62(5) 2_557
C15b H163c 3.62(7) 2_657
C4a H21b 3.62(5) 2_667
C4b H32b 3.62(5) 1_455
H71a H82a 3.62(9) 1_455
C4a H62c 3.62(8) .
C8b H72b 3.62(5) 1_455
H151a H142b 3.62(11) 2_567
C14c H151b 3.62(6) 2_657
C10b H92b 3.62(5) 1_455
C8b H82c 3.62(5) 2_557
C13b H112c 3.62(7) 2_557
C16c H162b 3.62(12) 2_557
H32 H32c 3.62(7) 1_655
H21c H42c 3.62(6) .
H112c H122c 3.62(8) 1_455
C6a H51a 3.62(5) 1_655
C1 O1a 3.620(8) 2_667
C6c H51c 3.62(5) 1_655
C6b H52b 3.62(7) 1_455
C8c H72c 3.62(4) 1_655
C13a H162c 3.62(8) .
H72c H82c 3.62(8) 1_455
C10c H112b 3.62(5) 2_657
C7c H71b 3.62(5) 2_557
C6b H62a 3.63(8) 2_667
C12b H121a 3.63(8) 2_667
C3b H32c 3.63(7) 2_557
C2a H52c 3.63(5) 1_655
C12c H112c 3.63(4) 1_655
C8a H72a 3.63(5) 1_655
C16a H152b 3.63(9) 2_667
H161a H161b 3.63(12) 2_667
C13b H131c 3.63(8) 2_557
C4c H41b 3.63(9) 2_557
H21a H52c 3.63(9) 1_655
C11c H112b 3.63(5) 2_557
C7c H81c 3.64(5) 1_455
C4c H51b 3.64(6) 2_557
C14b H141a 3.64(9) 2_667
C11a H142c 3.64(9) .
C7b H82a 3.64(8) 2_667
C8c H91b 3.64(6) 2_657
C7a H82a 3.64(5) 1_455
C1a O2b 3.637(8) 2_667
C9c H101c 3.64(5) 1_455
C15b H162b 3.64(8) 1_655
H152c H162c 3.64(9) 1_455
H91a H102a 3.64(8) 1_455
C7b H61c 3.64(5) 2_657
C12b H122c 3.64(6) 2_557
C8c H82b 3.64(7) 2_557
C9b H82c 3.64(6) 2_657
C16a H163b 3.64(5) 1_774
C12a H111b 3.64(7) 2_667
C13c H131b 3.64(5) 2_557
C7c H82b 3.64(7) 2_557
C10b H102c 3.64(5) 2_557
C3b H31a 3.64(4) 2_667
C2 C1c 3.643(9) .
C5a H62a 3.64(6) 1_455
C15c H162b 3.65(12) 2_557
C9a H101a 3.65(5) 1_455
C15c H162c 3.65(5) 1_455
C7b H82b 3.65(5) 1_655
C2b H31a 3.65(5) 2_667
C3a H52c 3.65(5) .
C11a H111b 3.65(7) 2_667
C3c H41c 3.65(5) 1_455
C9b H92a 3.65(6) 2_667
C12b H111b 3.65(5) 1_455
C3a H41a 3.65(6) 1_455
C12c H91a 3.65(7) .
C11b H92c 3.65(8) 2_557
C14a H132b 3.65(7) 2_667
C16c H151c 3.65(5) 1_655
C2a H31c 3.65(4) 1_655
C15c H151b 3.65(6) 2_557
C13b H152a 3.66(8) 2_667
C11c H121c 3.66(5) 1_455
C15a H142b 3.66(5) 2_567
C1a H41c 3.66(6) .
C10a H101b 3.66(5) 2_667
C14a H132a 3.66(6) 1_655
C10a H91a 3.66(5) 1_655
C9b H101a 3.66(7) 2_667
C16a H161b 3.66(7) 2_667
C14b H141c 3.66(5) 2_557
C5b H42c 3.66(5) 2_557
C8b H82a 3.66(8) 2_667
C2a O2b 3.663(8) 2_667
C5c H22a 3.66(6) 1_455
C11b H112a 3.66(6) 2_667
C7a H101c 3.66(8) .
C9a H121c 3.67(8) .
C14b H132b 3.67(5) 1_455
C5a H52b 3.67(10) 2_667
C13b H141b 3.67(5) 1_655
C13a H141a 3.67(7) 1_455
O1b H2 3.67(5) 1_455
C6c H71b 3.67(5) 2_657
O1a C3a 3.672(7) .
C13c H142c 3.67(6) 1_455
C4c H32c 3.67(5) 1_655
O1b C3b 3.675(7) .
C2c H31b 3.68(6) 2_557
C5c H62c 3.68(6) 1_455
C15a H162a 3.68(8) 1_455
C5b H62b 3.68(6) 1_655
C11b H112c 3.68(7) 2_557
C10c H72a 3.68(7) .
C13b H131a 3.68(6) 2_667
C9b H102b 3.68(6) 1_655
O1c H11 3.68(3) .
C14c H122a 3.68(5) .
C11a H121a 3.68(6) 1_455
C6a H61b 3.68(5) 2_667
C7c H51a 3.68(8) .
C5b H52a 3.68(5) 2_667
C8a H72b 3.68(8) 2_667
C1 H21a 3.68(7) .
C16b H163c 3.68(8) 2_557
C6a H81c 3.69(7) .
C6c H42a 3.69(5) .
C2 C2b 3.686(9) .
C7b H71a 3.69(5) 2_667
C14a H142b 3.69(5) 2_667
C6b H61c 3.69(5) 2_557
C3b H22c 3.69(6) 2_557
C11b H122b 3.69(6) 1_655
C4a H42b 3.69(6) 2_667
C2a H21b 3.69(4) 2_667
C8c H61a 3.69(5) .
C7a H91c 3.69(5) .
C10b H101a 3.69(8) 2_667
C16b H152b 3.69(7) 1_455
C5a H71c 3.69(5) .
C14a H162c 3.69(8) .
C9a H111c 3.69(5) .
C16c H142a 3.69(6) .
C1 C2a 3.695(9) .
C9b H92c 3.70(8) 2_557
C12b H112c 3.70(7) 2_557
C7b H72c 3.70(7) 2_557
C13a H132b 3.70(7) 2_667
C14c H131c 3.70(6) 1_655
C10c H81a 3.70(5) .
C8a H81b 3.70(5) 2_667
C8b H72c 3.70(7) 2_557
C12a H142c 3.70(9) .
C16a H151a 3.70(9) 1_655
C9a H92b 3.70(8) 2_667
C10a H92b 3.70(8) 2_667
C7a H72b 3.71(8) 2_667
C16b H151c 3.71(8) 2_557
C1b H22b 3.71(7) 1_655
C1a H21a 3.71(7) 1_455
C15b H151c 3.71(8) 2_557
C11a H132c 3.71(6) .
C12a H121b 3.71(5) 2_667
C4c H22a 3.71(5) .
C5c H51b 3.71(5) 2_557
O2c C4c 3.715(8) .
C13a H152c 3.72(6) .
C10a H121c 3.72(8) .
C6b H51c 3.72(8) 2_557
C2b H22c 3.72(5) 2_557
C11c H91a 3.72(7) .
C8a H101c 3.72(8) .
C3a H21b 3.72(5) 2_667
C3 C2c 3.727(10) .
O2c H42c 3.73(5) .
C15a H152b 3.73(9) 2_667
C5b H51c 3.73(8) 2_557
C10b H92c 3.73(8) 2_557
C1 C1 3.734(10) 2_667
C2 H22b 3.73(7) .
C9c H72a 3.74(7) .
C4b H42c 3.74(5) 2_557
C12c H102a 3.74(5) .
C16b H161a 3.74(7) 1_336
O1a H31a 3.74(4) .
O1a H12 3.75(5) 1_655
C14c H111a 3.75(6) .
C14b H152a 3.75(8) 2_667
C3c H31b 3.75(5) 2_557
O1c H32c 3.76(6) .
C2a H12 3.76(6) .
O2b C4b 3.765(7) 1_655
C16b H163c 3.77(7) 1_346
C1a O1c 3.779(7) .
C2a H41c 3.78(7) .
O1a H31 3.78(4) .
C13c H111a 3.78(6) .
O2b H21c 3.78(4) 2_657
O1b H31b 3.79(5) .
C2a C1b 3.801(9) 2_667
C1a H31c 3.80(5) .
O2a H22b 3.81(8) 2_567
C2b H2 3.81(5) .
C16c H161b 3.82(8) 1_764
C1 H12 3.82(6) 2_567
C1b O1c 3.828(7) .
O2b H32 3.83(4) .
O2b H42b 3.83(7) 1_655
C1c H12 3.84(7) .
C2b H22c 3.84(5) 2_657
O2c C3c 3.843(8) 1_655
C3 H31c 3.84(5) 1_655
O2a H2 3.85(6) 2_667
O2a O1b 3.856(6) 2_567
O2c H22c 3.86(5) 1_655
C3 C1a 3.857(8) .
O2c H31c 3.86(4) .
C1b C4b 3.863(8) .
C1a C4a 3.864(9) .
C1 C2 3.865(9) 2_667
O2a H41c 3.87(6) .
O2a C1b 3.873(7) 2_567
C15b H152a 3.89(8) 2_667
C2a C5a 3.889(9) .
C12a C15a 3.894(11) .
C13a C16a 3.896(13) .
C11c C14c 3.896(10) .
C3 C1c 3.897(8) 2_657
C2b C5b 3.897(9) .
C11b C14b 3.897(10) .
C13c C16c 3.898(12) .
C5a C8a 3.900(9) .
C13b C16b 3.900(12) .
C3a C6a 3.902(9) .
C3c C6c 3.903(9) .
O2c H31c 3.90(5) 1_655
C7b C10b 3.904(9) .
C6b C9b 3.905(9) .
C2c C5c 3.906(9) .
C10b C13b 3.906(10) .
C11a C14a 3.907(10) .
C12b C15b 3.907(10) .
C5b C8b 3.907(9) .
C9c C12c 3.908(10) .
C12c C15c 3.908(11) .
C9b C12b 3.908(10) .
C7c C10c 3.908(10) .
C4a C7a 3.909(9) .
C2b H31 3.91(4) .
C10a C13a 3.911(10) .
C7a C10a 3.911(9) .
C5c C8c 3.911(9) .
C3b C6b 3.911(9) .
C6c C9c 3.913(10) .
C6a C9a 3.913(9) .
C9a C12a 3.915(9) .
C8b C11b 3.915(9) .
C10c C13c 3.916(10) .
C4c C7c 3.916(9) .
C8a C11a 3.917(9) .
C4b C7b 3.917(9) .
C1 H31c 3.92(5) .
C8c C11c 3.921(10) .
O1c H31 3.92(4) 2_657
C1c H32c 3.93(5) 1_655
C1c C1c 3.927(8) 2_657
C2b H21c 3.93(5) 2_557
O2b C1c 3.929(8) 2_657
O2a C5c 3.930(9) .
C16a H163c 3.93(8) 2_776
C3 H41c 3.94(6) .
O1a O1b 3.938(6) 2_667
C3 H21c 3.94(4) .
C12a H152a 3.94(7) .
C14a H151c 3.94(8) 1_655
O2a C4a 3.945(8) 1_455
C1 C1 3.945(8) 2_567
C1b H32 3.95(4) .
C12b H111a 3.95(6) 2_567
C15a H163c 3.95(8) 2_776
O2a O2b 3.950(7) 2_667
C3c H31b 3.95(5) 2_657
C2b H2 3.95(5) 1_455
O1b H32b 3.95(6) .
O1a O2b 3.952(6) 2_667
C5c H22c 3.95(4) .
C3 H31c 3.95(5) .
C3c H12 3.95(7) .
C3a C1b 3.957(9) 2_667
C2c H31 3.96(4) .
C1b H41a 3.96(7) 2_667
C16c H142a 3.96(6) 1_455
O1a H31c 3.97(4) 1_655
C8a H92c 3.97(7) 1_655
O2c H21c 3.97(4) 2_657
C1b H12 3.97(6) .
C3 H21c 3.97(4) 2_657
O2b C3b 3.983(7) 1_655
C6a H72c 3.98(6) 1_655
C10c H92b 3.99(7) 2_657
C2 H21a 3.99(8) 2_667
C1 H22a 3.99(6) .
O1c H21c 3.99(3) 1_655
C2a H21b 3.99(4) 2_567
C2c H32 3.99(4) .
C4a H51c 4.00(7) 1_655
C1a H41a 4.01(7) .
C12b H151b 4.01(5) .
C12c H152c 4.01(5) .
C1b H41b 4.01(6) 1_655
C1 O2b 4.008(7) .
C3b H31a 4.01(4) 2_567
C16a C16c 4.012(15) 2_776
C8b H72a 4.02(7) 2_567
C13a H152c 4.02(6) 1_655
C10a H112c 4.02(6) 1_655
C2a H52a 4.02(4) .
C2 O2a 4.020(7) .
C8c H72b 4.02(7) 2_657
O2a O1c 4.022(6) .
C1a C1b 4.023(9) 2_667
C9b H101c 4.02(7) 2_657
C8b H112b 4.02(4) .
C15b H162c 4.03(7) 2_657
C2b H51b 4.03(5) .
C3b H21c 4.03(4) 2_557
C1b C1c 4.033(8) 2_657
C6c H42a 4.03(5) 1_455
C1a H2 4.03(5) .
C6b H51a 4.04(7) 2_567
C16c H131c 4.04(7) .
O1a O1a 4.047(6) 2_667
O1b C1c 4.054(7) .
C1b C2c 4.080(8) 2_657
O1a C1b 4.094(7) 2_667
C11b C10c 4.096(11) 2_557
C4a C3b 4.097(10) 2_667
C9b C8c 4.099(11) 2_557
C4a C7c 4.099(11) .
C13b C12c 4.105(11) 2_557
C12a C15c 4.109(12) .
C11a C10b 4.109(11) 2_667
C1 C1c 4.110(9) .
C4b C2c 4.111(10) 2_557
C3b C2c 4.112(10) 2_557
O2a C3a 4.112(7) 1_455
C9a C8b 4.115(11) 2_667
C15b C14c 4.117(12) 2_557
C3a C6c 4.121(10) .
C6a C9c 4.122(11) .
C7a C6b 4.123(11) 2_667
C13a C16c 4.127(15) .
C5a C4b 4.128(10) 2_667
C10a C13c 4.128(11) .
C8a C11c 4.129(11) .
C7b C6c 4.130(11) 2_557
C3a C7c 4.138(10) .
C4b C3c 4.139(10) 2_557
C14a C15c 4.142(11) 1_655
C5a C3b 4.144(10) 2_667
C13a C12b 4.145(11) 2_667
C3a C4b 4.147(8) 2_567
C5a C8c 4.147(11) .
O2a C3c 4.147(9) .
O1a O2a 4.155(6) 1_655
C2 O2c 4.155(7) 2_657
C3a C2b 4.156(10) 2_667
C5b C4c 4.157(10) 2_557
O1c C1c 4.160(7) 2_657
C2b C2c 4.164(10) 2_557
O2a C4c 4.165(9) .
C2 O2c 4.165(8) .
C6a C5b 4.166(10) 2_667
C1a C5c 4.174(10) .
C5a C9c 4.174(11) .
C12b C11c 4.175(11) 2_557
C1a C2b 4.175(8) 2_567
C10b C9c 4.175(11) 2_557
C15a C14b 4.176(14) 2_667
C2 C1a 4.176(9) 2_667
C3b C4c 4.177(9) 2_657
C12a C16c 4.182(14) .
C14b C13c 4.184(11) 2_557
C4a C8c 4.184(11) .
C2a C5c 4.186(11) .
C11a C15c 4.190(12) .
C8a C7b 4.190(10) 2_667
C15a C16c 4.191(13) 2_776
C8b C7c 4.192(11) 2_557
C7a C5b 4.192(10) 2_667
C10a C9b 4.192(11) 2_667
C7a C10c 4.192(11) .
C6a C7c 4.192(9) 1_655
C12a C11b 4.192(11) 2_667
C12a C13c 4.195(9) 1_655
C5a C6b 4.195(9) 2_567
C9a C10b 4.198(9) 2_567
C11a C14c 4.199(11) .
C6a C10c 4.203(11) .
C6b C5c 4.204(10) 2_557
C7a C11c 4.205(11) .
C1a C4c 4.207(10) .
C14a C13b 4.207(12) 2_667
C7a C8b 4.208(9) 2_567
C6a C4b 4.209(10) 2_667
C9b C10c 4.209(9) 2_657
C9a C7b 4.210(10) 2_667
C11b C12c 4.210(9) 2_657
C3b C2c 4.211(8) 2_657
C9a C13c 4.212(11) .
C16b C15c 4.213(14) 2_557
C10a C14c 4.214(11) .
C9a C12c 4.215(11) .
C11a C12b 4.215(9) 2_567
C8a C6b 4.215(10) 2_667
C16a C15b 4.215(16) 2_667
C5b C3c 4.216(10) 2_557
C3b C1c 4.217(8) 2_657
C8a C12c 4.218(11) .
C8a C9c 4.218(9) 1_655
C2a C2b 4.219(11) 2_667
C14b C12c 4.221(11) 2_557
C11a C9b 4.222(11) 2_667
C4a C5c 4.222(9) 1_655
C7b C8c 4.222(9) 2_657
C13b C14c 4.223(10) 2_657
C4a C2b 4.225(10) 2_667
C10a C8b 4.225(11) 2_667
C12b C10c 4.226(11) 2_557
C11b C9c 4.229(11) 2_557
C1 O1b 4.230(7) 2_567
C12a C15c 4.230(10) 1_655
C3 C2c 4.230(8) 2_657
C12a C10b 4.230(11) 2_667
C10a C11c 4.231(9) 1_655
C13b C11c 4.231(11) 2_557
C16b C14c 4.231(13) 2_557
C16a C14b 4.233(15) 2_667
C9b C7c 4.233(11) 2_557
C14a C12b 4.238(11) 2_667
C10b C8c 4.243(11) 2_557
C15b C16c 4.244(13) 2_657
C7b C5c 4.246(10) 2_557
C5b C6c 4.246(9) 2_657
C15b C13c 4.247(12) 2_557
C13a C11b 4.250(11) 2_667
C3a C3b 4.250(10) 2_667
O1b O2b 4.250(5) 1_455
C2a C6c 4.251(11) .
C6b C4c 4.252(10) 2_557
C3 C3c 4.252(9) .
O2b O1c 4.253(6) .
C13a C14b 4.258(10) 2_567
C8b C6c 4.262(11) 2_557
C9b C9c 4.266(11) 2_557
C16a C15c 4.269(13) 2_776
C10b C10c 4.270(11) 2_557
C12b C12c 4.274(11) 2_557
C11b C11c 4.279(11) 2_557
C14b C14c 4.279(12) 2_557
C8b C8c 4.279(11) 2_557
C10a C13c 4.282(9) 1_655
C15a C13b 4.285(13) 2_667
C1c C2c 4.289(8) 1_655
C7b C7c 4.290(11) 2_557
C13a C15c 4.291(13) .
C5a C7c 4.293(11) .
C4a C6c 4.294(11) .
C3a C5c 4.294(10) .
C6a C9c 4.295(9) 1_655
C4a C4b 4.298(10) 2_667
C1a O2a 4.298(7) 1_655
C11a C11b 4.300(11) 2_667
C13b C13c 4.300(11) 2_557
C14a C16c 4.302(15) .
C2a O1b 4.304(8) 2_667
C4a C7c 4.304(9) 1_655
C3 C2c 4.307(8) 1_655
C1a O1b 4.307(8) 2_667
C15a C16b 4.308(13) 2_567
C10a C10b 4.308(11) 2_667
C9a C9b 4.308(11) 2_667
C16b C16c 4.310(17) 2_557
C1b O2b 4.311(7) 1_455
C8a C11c 4.312(9) 1_655
O1a C1c 4.312(7) .
C5a C5b 4.313(10) 2_667
C12a C12b 4.313(11) 2_667
C15b C15c 4.318(13) 2_557
C6b C6c 4.319(11) 2_557
C6a C6b 4.319(10) 2_667
C9a C8b 4.321(9) 2_567
C4b C4c 4.322(10) 2_557
C6a C8c 4.322(11) .
C5b C5c 4.323(10) 2_557
C7a C6b 4.323(9) 2_567
C8a C8b 4.323(11) 2_667
C7a C7b 4.324(11) 2_667
C11a C10b 4.324(9) 2_567
C3b C3c 4.325(10) 2_557
C16a C16b 4.326(18) 2_667
C13a C13b 4.329(12) 2_667
C14a C14b 4.333(12) 2_667
O2b C4b 4.335(7) .
C7a C9c 4.337(11) .
C12a C14c 4.338(11) .
C11a C13c 4.344(11) .
C5a C4b 4.345(9) 2_567
C8a C10c 4.346(11) .
C13b C12c 4.350(9) 2_657
C15b C14c 4.351(10) 2_657
C13a C12b 4.353(10) 2_567
O2a C4a 4.354(8) .
C10a C12c 4.354(11) .
C9a C11c 4.356(11) .
O2c C2c 4.360(8) 2_657
C15a C15b 4.367(15) 2_667
C3 C2b 4.369(8) .
C1c C3c 4.370(8) 1_655
C11b C10c 4.373(9) 2_657
C3a C2b 4.375(8) 2_567
C5b C4c 4.376(9) 2_657
C1b C2b 4.379(8) 1_655
C9b C8c 4.387(9) 2_657
C2a C5c 4.393(9) 1_655
C3 C3c 4.398(8) 1_655
C2a C3c 4.399(9) 1_655
C2b C1c 4.402(8) 2_657
C2a C4c 4.413(11) .
C7b C6c 4.418(9) 2_657
C1a C3c 4.420(10) .
C15a C14b 4.421(11) 2_567
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
O1a C1 C2 C3 -56.9(7)
O1a C1 C2 O1b -176.3(5)
O1a C1 C2 H2 66(3)
H11 C1 C2 C3 -179(2)
H11 C1 C2 O1b 62(2)
H11 C1 C2 H2 -56(4)
H12 C1 C2 C3 58(4)
H12 C1 C2 O1b -61(4)
H12 C1 C2 H2 -179(5)
C2 C1 O1a C1a 149.5(5)
H11 C1 O1a C1a -93(2)
H12 C1 O1a C1a 24(4)
C1 C2 C3 O1c -49.0(6)
C1 C2 C3 H31 -160(3)
C1 C2 C3 H32 67(2)
O1b C2 C3 O1c 67.7(5)
O1b C2 C3 H31 -44(3)
O1b C2 C3 H32 -176(2)
H2 C2 C3 O1c -180(3)
H2 C2 C3 H31 69(5)
H2 C2 C3 H32 -64(4)
C1 C2 O1b C1b -152.7(5)
C3 C2 O1b C1b 84.8(6)
H2 C2 O1b C1b -26(4)
C2 C3 O1c C1c -173.1(5)
H31 C3 O1c C1c -63(3)
H32 C3 O1c C1c 66(3)
C1 O1a C1a O2a 6.3(8)
C1 O1a C1a C2a -174.8(5)
O1a C1a C2a C3a -156.8(5)
O1a C1a C2a H21a -35(5)
O1a C1a C2a H22a 85(4)
O2a C1a C2a C3a 22.0(10)
O2a C1a C2a H21a 144(5)
O2a C1a C2a H22a -96(4)
C1a C2a C3a C4a -177.8(6)
C1a C2a C3a H31a 57(3)
C1a C2a C3a H32a -57(4)
H21a C2a C3a C4a 70(5)
H21a C2a C3a H31a -55(5)
H21a C2a C3a H32a -169(6)
H22a C2a C3a C4a -61(4)
H22a C2a C3a H31a 174(5)
H22a C2a C3a H32a 59(6)
C2a C3a C4a C5a -175.4(6)
C2a C3a C4a H41a -59(4)
C2a C3a C4a H42a 61(4)
H31a C3a C4a C5a -55(3)
H31a C3a C4a H41a 62(5)
H31a C3a C4a H42a -178(5)
H32a C3a C4a C5a 62(5)
H32a C3a C4a H41a 179(6)
H32a C3a C4a H42a -62(6)
C3a C4a C5a C6a -179.5(6)
C3a C4a C5a H51a -58(4)
C3a C4a C5a H52a 55(4)
H41a C4a C5a C6a 67(4)
H41a C4a C5a H51a -172(6)
H41a C4a C5a H52a -58(5)
H42a C4a C5a C6a -53(4)
H42a C4a C5a H51a 68(6)
H42a C4a C5a H52a -178(5)
C4a C5a C6a C7a -178.8(6)
C4a C5a C6a H61a 59(4)
C4a C5a C6a H62a -60(5)
H51a C5a C6a C7a 56(4)
H51a C5a C6a H61a -67(6)
H51a C5a C6a H62a 174(6)
H52a C5a C6a C7a -58(4)
H52a C5a C6a H61a 180(5)
H52a C5a C6a H62a 60(6)
C5a C6a C7a C8a -179.2(6)
C5a C6a C7a H71a 54(4)
C5a C6a C7a H72a -57(4)
H61a C6a C7a C8a -54(4)
H61a C6a C7a H71a 180(5)
H61a C6a C7a H72a 68(5)
H62a C6a C7a C8a 63(4)
H62a C6a C7a H71a -63(6)
H62a C6a C7a H72a -174(6)
C6a C7a C8a C9a -179.5(6)
C6a C7a C8a H81a 60(4)
C6a C7a C8a H82a -59(5)
H71a C7a C8a C9a -56(4)
H71a C7a C8a H81a -177(5)
H71a C7a C8a H82a 64(6)
H72a C7a C8a C9a 55(4)
H72a C7a C8a H81a -65(6)
H72a C7a C8a H82a 176(6)
C7a C8a C9a C10a -179.4(6)
C7a C8a C9a H91a -62(4)
C7a C8a C9a H92a 55(5)
H81a C8a C9a C10a -54(4)
H81a C8a C9a H91a 64(5)
H81a C8a C9a H92a -180(6)
H82a C8a C9a C10a 59(4)
H82a C8a C9a H91a 177(6)
H82a C8a C9a H92a -66(6)
C8a C9a C10a C11a 179.7(6)
C8a C9a C10a H101a -57(4)
C8a C9a C10a H102a 57(4)
H91a C9a C10a C11a 58(4)
H91a C9a C10a H101a -178(6)
H91a C9a C10a H102a -64(6)
H92a C9a C10a C11a -60(5)
H92a C9a C10a H101a 64(6)
H92a C9a C10a H102a 178(6)
C9a C10a C11a C12a -179.6(6)
C9a C10a C11a H111a -53(4)
C9a C10a C11a H112a 53(4)
H101a C10a C11a C12a 61(4)
H101a C10a C11a H111a -172(5)
H101a C10a C11a H112a -67(6)
H102a C10a C11a C12a -52(4)
H102a C10a C11a H111a 76(5)
H102a C10a C11a H112a -179(5)
C10a C11a C12a C13a 178.6(7)
C10a C11a C12a H121a -62(5)
C10a C11a C12a H122a 56(4)
H111a C11a C12a C13a 51(4)
H111a C11a C12a H121a 170(6)
H111a C11a C12a H122a -72(5)
H112a C11a C12a C13a -58(4)
H112a C11a C12a H121a 60(6)
H112a C11a C12a H122a 179(6)
C11a C12a C13a C14a 178.8(7)
C11a C12a C13a H131a 54(4)
C11a C12a C13a H132a -64(4)
H121a C12a C13a C14a 63(4)
H121a C12a C13a H131a -62(6)
H121a C12a C13a H132a -180(6)
H122a C12a C13a C14a -57(4)
H122a C12a C13a H131a 178(6)
H122a C12a C13a H132a 60(6)
C12a C13a C14a C15a 178.9(7)
C12a C13a C14a H141a -62(5)
C12a C13a C14a H142a 58(4)
H131a C13a C14a C15a -62(4)
H131a C13a C14a H141a 57(7)
H131a C13a C14a H142a 177(6)
H132a C13a C14a C15a 59(4)
H132a C13a C14a H141a 178(7)
H132a C13a C14a H142a -62(6)
C13a C14a C15a C16a 178.1(9)
C13a C14a C15a H151a -69(6)
C13a C14a C15a H152a 43(5)
H141a C14a C15a C16a 62(5)
H141a C14a C15a H151a 175(7)
H141a C14a C15a H152a -73(7)
H142a C14a C15a C16a -56(4)
H142a C14a C15a H151a 57(7)
H142a C14a C15a H152a 169(7)
C14a C15a C16a H161a 172(5)
C14a C15a C16a H162a -64(5)
C14a C15a C16a H163a 59(7)
H151a C15a C16a H161a 57(8)
H151a C15a C16a H162a -178(8)
H151a C15a C16a H163a -56(9)
H152a C15a C16a H161a -65(8)
H152a C15a C16a H162a 60(8)
H152a C15a C16a H163a -177(9)
C2 O1b C1b O2b .3(8)
C2 O1b C1b C2b -178.7(5)
O1b C1b C2b C3b 159.4(5)
O1b C1b C2b H21b -83(3)
O1b C1b C2b H22b 38(4)
O2b C1b C2b C3b -19.6(9)
O2b C1b C2b H21b 98(3)
O2b C1b C2b H22b -141(4)
C1b C2b C3b C4b 170.6(6)
C1b C2b C3b H31b -63(4)
C1b C2b C3b H32b 51(4)
H21b C2b C3b C4b 51(3)
H21b C2b C3b H31b 177(5)
H21b C2b C3b H32b -69(5)
H22b C2b C3b C4b -73(4)
H22b C2b C3b H31b 53(6)
H22b C2b C3b H32b 168(6)
C2b C3b C4b C5b 176.0(6)
C2b C3b C4b H41b 56(5)
C2b C3b C4b H42b -63(4)
H31b C3b C4b C5b 54(4)
H31b C3b C4b H41b -66(6)
H31b C3b C4b H42b 176(6)
H32b C3b C4b C5b -64(4)
H32b C3b C4b H41b 176(6)
H32b C3b C4b H42b 58(6)
C3b C4b C5b C6b 177.6(6)
C3b C4b C5b H51b -54(4)
C3b C4b C5b H52b 58(5)
H41b C4b C5b C6b -66(4)
H41b C4b C5b H51b 63(6)
H41b C4b C5b H52b 175(7)
H42b C4b C5b C6b 52(4)
H42b C4b C5b H51b -179(6)
H42b C4b C5b H52b -67(7)
C4b C5b C6b C7b 179.2(6)
C4b C5b C6b H61b -59(4)
C4b C5b C6b H62b 64(5)
H51b C5b C6b C7b 56(4)
H51b C5b C6b H61b 178(5)
H51b C5b C6b H62b -59(6)
H52b C5b C6b C7b -58(6)
H52b C5b C6b H61b 64(7)
H52b C5b C6b H62b -173(7)
C5b C6b C7b C8b 178.9(6)
C5b C6b C7b H71b -56(4)
C5b C6b C7b H72b 55(4)
H61b C6b C7b C8b 53(4)
H61b C6b C7b H71b 179(5)
H61b C6b C7b H72b -71(6)
H62b C6b C7b C8b -68(4)
H62b C6b C7b H71b 57(5)
H62b C6b C7b H72b 168(6)
C6b C7b C8b C9b -179.8(6)
C6b C7b C8b H81b -57(4)
C6b C7b C8b H82b 58(4)
H71b C7b C8b C9b 58(4)
H71b C7b C8b H81b -179(5)
H71b C7b C8b H82b -64(5)
H72b C7b C8b C9b -56(5)
H72b C7b C8b H81b 67(6)
H72b C7b C8b H82b -178(6)
C7b C8b C9b C10b 179.3(6)
C7b C8b C9b H91b -54(4)
C7b C8b C9b H92b 55(4)
H81b C8b C9b C10b 52(4)
H81b C8b C9b H91b 178(5)
H81b C8b C9b H92b -73(6)
H82b C8b C9b C10b -62(4)
H82b C8b C9b H91b 65(5)
H82b C8b C9b H92b 174(5)
C8b C9b C10b C11b -179.7(6)
C8b C9b C10b H101b -59(4)
C8b C9b C10b H102b 63(5)
H91b C9b C10b C11b 60(4)
H91b C9b C10b H101b -179(6)
H91b C9b C10b H102b -58(6)
H92b C9b C10b C11b -55(5)
H92b C9b C10b H101b 66(6)
H92b C9b C10b H102b -172(7)
C9b C10b C11b C12b -179.6(6)
C9b C10b C11b H111b 60(4)
C9b C10b C11b H112b -54(3)
H101b C10b C11b C12b 55(4)
H101b C10b C11b H111b -66(6)
H101b C10b C11b H112b -179(5)
H102b C10b C11b C12b -64(5)
H102b C10b C11b H111b 175(6)
H102b C10b C11b H112b 62(6)
C10b C11b C12b C13b -179.9(7)
C10b C11b C12b H121b -57(4)
C10b C11b C12b H122b 62(5)
H111b C11b C12b C13b -58(4)
H111b C11b C12b H121b 64(6)
H111b C11b C12b H122b -177(6)
H112b C11b C12b C13b 62(3)
H112b C11b C12b H121b -176(5)
H112b C11b C12b H122b -57(6)
C11b C12b C13b C14b -179.6(7)
C11b C12b C13b H131b -55(4)
C11b C12b C13b H132b 63(4)
H121b C12b C13b C14b 51(4)
H121b C12b C13b H131b 176(5)
H121b C12b C13b H132b -67(5)
H122b C12b C13b C14b -64(4)
H122b C12b C13b H131b 61(6)
H122b C12b C13b H132b 178(6)
C12b C13b C14b C15b -179.7(7)
C12b C13b C14b H141b 60(4)
C12b C13b C14b H142b -61(3)
H131b C13b C14b C15b 59(4)
H131b C13b C14b H141b -61(6)
H131b C13b C14b H142b 178(5)
H132b C13b C14b C15b -57(4)
H132b C13b C14b H141b -177(6)
H132b C13b C14b H142b 62(5)
C13b C14b C15b C16b 179.9(8)
C13b C14b C15b H151b -56(4)
C13b C14b C15b H152b 67(5)
H141b C14b C15b C16b -62(4)
H141b C14b C15b H151b 62(6)
H141b C14b C15b H152b -175(6)
H142b C14b C15b C16b 55(3)
H142b C14b C15b H151b 178(6)
H142b C14b C15b H152b -58(6)
C14b C15b C16b H161b -59(6)
C14b C15b C16b H162b 62(7)
C14b C15b C16b H163b 179(4)
H151b C15b C16b H161b -175(7)
H151b C15b C16b H162b -54(8)
H151b C15b C16b H163b 64(6)
H152b C15b C16b H161b 62(8)
H152b C15b C16b H162b -177(9)
H152b C15b C16b H163b -59(6)
C3 O1c C1c O2c -1.4(8)
C3 O1c C1c C2c 178.8(5)
O1c C1c C2c C3c 54.7(6)
O1c C1c C2c H21c -67(3)
O1c C1c C2c H22c 164(3)
O2c C1c C2c C3c -125.2(6)
O2c C1c C2c H21c 113(3)
O2c C1c C2c H22c -16(3)
C1c C2c C3c C4c 63.9(8)
C1c C2c C3c H31c -64(3)
C1c C2c C3c H32c 178(3)
H21c C2c C3c C4c -178(3)
H21c C2c C3c H31c 55(4)
H21c C2c C3c H32c -64(5)
H22c C2c C3c C4c -45(4)
H22c C2c C3c H31c -173(5)
H22c C2c C3c H32c 69(5)
C2c C3c C4c C5c 176.4(6)
C2c C3c C4c H41c -60(4)
C2c C3c C4c H42c 52(4)
H31c C3c C4c C5c -59(3)
H31c C3c C4c H41c 64(5)
H31c C3c C4c H42c 177(5)
H32c C3c C4c C5c 59(4)
H32c C3c C4c H41c -178(5)
H32c C3c C4c H42c -66(5)
C3c C4c C5c C6c -178.0(6)
C3c C4c C5c H51c -55(4)
C3c C4c C5c H52c 58(4)
H41c C4c C5c C6c 62(3)
H41c C4c C5c H51c -174(5)
H41c C4c C5c H52c -62(5)
H42c C4c C5c C6c -50(3)
H42c C4c C5c H51c 74(5)
H42c C4c C5c H52c -174(5)
C4c C5c C6c C7c 179.1(6)
C4c C5c C6c H61c 55(4)
C4c C5c C6c H62c -61(4)
H51c C5c C6c C7c 52(5)
H51c C5c C6c H61c -72(6)
H51c C5c C6c H62c 172(6)
H52c C5c C6c C7c -62(4)
H52c C5c C6c H61c 174(5)
H52c C5c C6c H62c 58(6)
C5c C6c C7c C8c -178.8(7)
C5c C6c C7c H71c 53(4)
C5c C6c C7c H72c -55(4)
H61c C6c C7c C8c -52(3)
H61c C6c C7c H71c -180(5)
H61c C6c C7c H72c 72(5)
H62c C6c C7c C8c 64(4)
H62c C6c C7c H71c -64(5)
H62c C6c C7c H72c -172(5)
C6c C7c C8c C9c -179.7(7)
C6c C7c C8c H81c -57(4)
C6c C7c C8c H82c 57(4)
H71c C7c C8c C9c -59(4)
H71c C7c C8c H81c 64(6)
H71c C7c C8c H82c 178(6)
H72c C7c C8c C9c 54(4)
H72c C7c C8c H81c 177(6)
H72c C7c C8c H82c -69(6)
C7c C8c C9c C10c 180.0(7)
C7c C8c C9c H91c 55(4)
C7c C8c C9c H92c -52(5)
H81c C8c C9c C10c 59(4)
H81c C8c C9c H91c -66(6)
H81c C8c C9c H92c -173(6)
H82c C8c C9c C10c -54(4)
H82c C8c C9c H91c -179(6)
H82c C8c C9c H92c 74(6)
C8c C9c C10c C11c -179.2(7)
C8c C9c C10c H101c -56(5)
C8c C9c C10c H102c 58(4)
H91c C9c C10c C11c -59(4)
H91c C9c C10c H101c 64(6)
H91c C9c C10c H102c 178(6)
H92c C9c C10c C11c 53(5)
H92c C9c C10c H101c 176(7)
H92c C9c C10c H102c -70(6)
C9c C10c C11c C12c -179.9(7)
C9c C10c C11c H111c 56(3)
C9c C10c C11c H112c -54(4)
H101c C10c C11c C12c 58(4)
H101c C10c C11c H111c -66(5)
H101c C10c C11c H112c -176(6)
H102c C10c C11c C12c -51(4)
H102c C10c C11c H111c -175(5)
H102c C10c C11c H112c 74(5)
C10c C11c C12c C13c -179.4(7)
C10c C11c C12c H121c -58(4)
C10c C11c C12c H122c 56(4)
H111c C11c C12c C13c -62(3)
H111c C11c C12c H121c 60(6)
H111c C11c C12c H122c 174(5)
H112c C11c C12c C13c 55(4)
H112c C11c C12c H121c 177(6)
H112c C11c C12c H122c -69(6)
C11c C12c C13c C14c -179.8(7)
C11c C12c C13c H131c -66(4)
C11c C12c C13c H132c 54(4)
H121c C12c C13c C14c 61(4)
H121c C12c C13c H131c 175(6)
H121c C12c C13c H132c -66(6)
H122c C12c C13c C14c -52(4)
H122c C12c C13c H131c 63(6)
H122c C12c C13c H132c -178(6)
C12c C13c C14c C15c -179.6(7)
C12c C13c C14c H141c 55(4)
C12c C13c C14c H142c -58(5)
H131c C13c C14c C15c 61(4)
H131c C13c C14c H141c -64(6)
H131c C13c C14c H142c -177(7)
H132c C13c C14c C15c -59(4)
H132c C13c C14c H141c 176(5)
H132c C13c C14c H142c 62(6)
C13c C14c C15c C16c 179.9(8)
C13c C14c C15c H151c -59(5)
C13c C14c C15c H152c 50(4)
H141c C14c C15c C16c -51(3)
H141c C14c C15c H151c 71(6)
H141c C14c C15c H152c 180(5)
H142c C14c C15c C16c 63(5)
H142c C14c C15c H151c -176(6)
H142c C14c C15c H152c -67(6)
C14c C15c C16c H161c 178(4)
C14c C15c C16c H162c -55(5)
C14c C15c C16c H163c 65(6)
H151c C15c C16c H161c 54(6)
H151c C15c C16c H162c -179(7)
H151c C15c C16c H163c -59(7)
H152c C15c C16c H161c -60(6)
H152c C15c C16c H162c 67(7)
H152c C15c C16c H163c -173(7)