#------------------------------------------------------------------------------
#$Date: 2024-07-17 04:51:01 +0300 (Wed, 17 Jul 2024) $
#$Revision: 293435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023200.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_2023200
loop_
_publ_author_name
'Eadsforth, Megan A.'
'Kong, Linghan'
'Whitehead, George'
'Vitórica-Yrezábal, Iñigo J.'
'O'Keefe, Raymond T.'
'Bryce, Richard A.'
'Whitehead, Roger C.'
_publ_section_title
;
 Structural determination of oleanane-28,13β-olide and
 taraxerane-28,14β-olide fluorolactonization products from the reaction
 of oleanolic acid with SelectfluorTM
;
_journal_coeditor_code           YY2009
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024006480
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          '2C30 H47 F O3, C H4 O'
_chemical_formula_moiety         '2(C30 H47 F O3), C H4 O'
_chemical_formula_sum            'C61 H98 F2 O7'
_chemical_formula_weight         981.39
_chemical_name_systematic
;
12-α-Fluoro-3β-hydroxyolean-28,13β-olide methanol hemisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.1762(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4983(2)
_cell_length_b                   7.17223(12)
_cell_length_c                   60.3774(12)
_cell_measurement_reflns_used    13347
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.6780
_cell_measurement_theta_min      1.5070
_cell_volume                     5397.90(17)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 20096)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015bb)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            77709
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.154
_diffrn_reflns_theta_min         2.201
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       plate
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.541
_refine_ls_abs_structure_details
;
Flack x determined using 7081 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.04(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         21225
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1319P)²+16.8795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2713
_refine_ls_wR_factor_ref         0.2766
_reflns_number_gt                19142
_reflns_number_total             21225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yy2009.cif
_cod_data_source_block           1
_cod_database_code               2023200
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.966
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O13 0.2010(5) -0.0663(9) 0.49918(11) 0.0378(14) Uani d 1 . .
H H13 0.227588 0.036854 0.497586 0.057 Uiso d 1 . .
C C121 0.0913(7) -0.0603(13) 0.49219(19) 0.044(2) Uani d 1 . .
H H12E 0.082825 -0.030947 0.476307 0.066 Uiso calc 1 . .
H H12F 0.055924 0.035958 0.500569 0.066 Uiso calc 1 . .
H H12G 0.058565 -0.181743 0.494824 0.066 Uiso calc 1 . .
O O14 0.6992(5) 0.0744(9) 0.00058(11) 0.0399(14) Uani d 1 . .
H H14 0.723344 -0.031516 -0.000119 0.060 Uiso d 1 . .
C C122 0.5940(8) 0.0669(16) 0.0077(2) 0.051(3) Uani d 1 . .
H H12H 0.548650 -0.008940 -0.002700 0.077 Uiso calc 1 . .
H H12I 0.564632 0.193367 0.008223 0.077 Uiso calc 1 . .
H H12J 0.595871 0.011038 0.022545 0.077 Uiso calc 1 . .
F F1A 0.1075(3) 0.4109(7) 0.36114(8) 0.0341(11) Uani d 1 . .
O O1A 0.3127(4) 0.7268(8) 0.34616(9) 0.0267(11) Uani d 1 . .
O O2A 0.4107(5) 0.8594(9) 0.32041(10) 0.0369(14) Uani d 1 . .
O O3A 0.2403(5) 0.2994(8) 0.49106(9) 0.0317(12) Uani d 1 . .
H H3A 0.240270 0.400417 0.497400 0.047 Uiso d 1 . .
C C1A 0.1610(6) 0.4831(11) 0.43359(13) 0.0265(16) Uani d 1 . .
H H1AA 0.105929 0.575476 0.428370 0.032 Uiso calc 1 . .
H H1AB 0.140697 0.361522 0.426740 0.032 Uiso calc 1 . .
C C2A 0.1616(6) 0.4656(12) 0.45857(14) 0.0306(17) Uani d 1 . .
H H2AA 0.089791 0.424517 0.462534 0.037 Uiso calc 1 . .
H H2AB 0.175915 0.589457 0.465376 0.037 Uiso calc 1 . .
C C3A 0.2453(7) 0.3281(11) 0.46806(13) 0.0285(16) Uani d 1 . .
H H3AA 0.228476 0.205527 0.460704 0.034 Uiso calc 1 . .
C C4A 0.3606(6) 0.3830(11) 0.46205(14) 0.0278(16) Uani d 1 . .
C C5A 0.3573(6) 0.4112(11) 0.43671(13) 0.0259(15) Uani d 1 . .
H H5A 0.337445 0.285740 0.430447 0.031 Uiso calc 1 . .
C C6A 0.4679(6) 0.4520(12) 0.42803(14) 0.0316(17) Uani d 1 . .
H H6AA 0.487892 0.583111 0.431353 0.038 Uiso calc 1 . .
H H6AB 0.522486 0.370588 0.435800 0.038 Uiso calc 1 . .
C C7A 0.4670(6) 0.4191(12) 0.40325(14) 0.0307(17) Uani d 1 . .
H H7AA 0.457738 0.284000 0.400373 0.037 Uiso calc 1 . .
H H7AB 0.537702 0.455731 0.398246 0.037 Uiso calc 1 . .
C C8A 0.3794(5) 0.5250(11) 0.38929(12) 0.0237(15) Uani d 1 . .
C C9A 0.2697(6) 0.5153(10) 0.40019(13) 0.0233(15) Uani d 1 . .
H H9A 0.245792 0.383288 0.397870 0.028 Uiso calc 1 . .
C C10A 0.2711(6) 0.5439(11) 0.42576(13) 0.0256(15) Uani d 1 . .
C C11A 0.1853(6) 0.6295(11) 0.38662(13) 0.0261(16) Uani d 1 . .
H H11A 0.115943 0.614895 0.393353 0.031 Uiso calc 1 . .
H H11B 0.205666 0.762688 0.387821 0.031 Uiso calc 1 . .
C C12A 0.1692(5) 0.5801(11) 0.36244(13) 0.0258(15) Uani d 1 . .
H H12A 0.127823 0.681624 0.354332 0.031 Uiso calc 1 . .
C C13A 0.2720(6) 0.5393(11) 0.35072(12) 0.0240(15) Uani d 1 . .
C C14A 0.3617(5) 0.4344(11) 0.36511(12) 0.0242(14) Uani d 1 . .
C C15A 0.4662(5) 0.4408(12) 0.35280(14) 0.0288(16) Uani d 1 . .
H H15A 0.501742 0.562443 0.355804 0.035 Uiso calc 1 . .
H H15B 0.515275 0.342220 0.358917 0.035 Uiso calc 1 . .
C C16A 0.4488(6) 0.4144(12) 0.32781(13) 0.0293(16) Uani d 1 . .
H H16A 0.435998 0.280543 0.324643 0.035 Uiso calc 1 . .
H H16B 0.515228 0.450779 0.320911 0.035 Uiso calc 1 . .
C C17A 0.3544(6) 0.5279(11) 0.31694(13) 0.0251(15) Uani d 1 . .
C C18A 0.2500(6) 0.4707(12) 0.32640(13) 0.0269(16) Uani d 1 . .
H H18A 0.194202 0.556945 0.319500 0.032 Uiso calc 1 . .
C C19A 0.2145(6) 0.2734(12) 0.31882(14) 0.0321(17) Uani d 1 . .
H H19A 0.145128 0.242534 0.324842 0.039 Uiso calc 1 . .
H H19B 0.268385 0.180999 0.324610 0.039 Uiso calc 1 . .
C C20A 0.2029(6) 0.2639(14) 0.29321(14) 0.0342(18) Uani d 1 . .
C C21A 0.3070(7) 0.3285(13) 0.28363(14) 0.0326(18) Uani d 1 . .
H H21A 0.296016 0.331042 0.267224 0.039 Uiso calc 1 . .
H H21B 0.364215 0.236664 0.287676 0.039 Uiso calc 1 . .
C C22A 0.3446(6) 0.5221(11) 0.29183(14) 0.0292(16) Uani d 1 . .
H H22A 0.415022 0.550831 0.286110 0.035 Uiso calc 1 . .
H H22B 0.292621 0.617654 0.286084 0.035 Uiso calc 1 . .
C C23A 0.4336(8) 0.2169(15) 0.46882(15) 0.043(2) Uani d 1 . .
H H23A 0.420354 0.177366 0.483909 0.064 Uiso calc 1 . .
H H23B 0.508887 0.254161 0.468354 0.064 Uiso calc 1 . .
H H23C 0.418252 0.113232 0.458494 0.064 Uiso calc 1 . .
C C24A 0.4027(7) 0.5495(13) 0.47614(14) 0.0350(18) Uani d 1 . .
H H24A 0.350924 0.652155 0.474564 0.052 Uiso calc 1 . .
H H24B 0.471592 0.590423 0.471077 0.052 Uiso calc 1 . .
H H24C 0.412285 0.512038 0.491768 0.052 Uiso calc 1 . .
C C25A 0.2871(7) 0.7524(11) 0.43231(13) 0.0308(16) Uani d 1 . .
H H25A 0.362371 0.787060 0.431251 0.046 Uiso calc 1 . .
H H25B 0.267534 0.770859 0.447583 0.046 Uiso calc 1 . .
H H25C 0.241369 0.830495 0.422225 0.046 Uiso calc 1 . .
C C26A 0.4192(6) 0.7291(11) 0.38877(13) 0.0264(15) Uani d 1 . .
H H26A 0.360022 0.810311 0.383276 0.040 Uiso calc 1 . .
H H26B 0.477891 0.738527 0.378916 0.040 Uiso calc 1 . .
H H26C 0.444880 0.767829 0.403795 0.040 Uiso calc 1 . .
C C27A 0.3266(7) 0.2250(12) 0.36667(13) 0.0315(17) Uani d 1 . .
H H27A 0.341944 0.180210 0.381906 0.047 Uiso calc 1 . .
H H27B 0.366317 0.149600 0.356505 0.047 Uiso calc 1 . .
H H27C 0.249471 0.214379 0.362579 0.047 Uiso calc 1 . .
C C28A 0.3665(7) 0.7229(12) 0.32693(13) 0.0306(17) Uani d 1 . .
C C29A 0.1072(7) 0.3815(17) 0.28368(16) 0.045(2) Uani d 1 . .
H H29A 0.042280 0.343998 0.290686 0.068 Uiso calc 1 . .
H H29B 0.096851 0.361537 0.267608 0.068 Uiso calc 1 . .
H H29C 0.121719 0.513712 0.286675 0.068 Uiso calc 1 . .
C C30A 0.1830(7) 0.0579(14) 0.28648(16) 0.040(2) Uani d 1 . .
H H30A 0.243136 -0.018707 0.292519 0.060 Uiso calc 1 . .
H H30B 0.176674 0.047674 0.270255 0.060 Uiso calc 1 . .
H H30C 0.116462 0.014253 0.292418 0.060 Uiso calc 1 . .
F F1D -0.3048(3) 0.5948(7) 0.13742(8) 0.0349(11) Uani d 1 . .
O O1D -0.0917(4) 0.2741(7) 0.15326(9) 0.0266(11) Uani d 1 . .
O O2D 0.0232(5) 0.1409(9) 0.17898(11) 0.0374(14) Uani d 1 . .
O O3D -0.2534(5) 0.7097(9) 0.00820(10) 0.0362(13) Uani d 1 . .
H H3D -0.262068 0.609859 0.001688 0.054 Uiso d 1 . .
C C1D -0.2974(6) 0.5220(11) 0.06531(14) 0.0295(17) Uani d 1 . .
H H1DA -0.349438 0.429149 0.070177 0.035 Uiso calc 1 . .
H H1DB -0.312891 0.642607 0.072376 0.035 Uiso calc 1 . .
C C2D -0.3124(6) 0.5434(12) 0.04016(14) 0.0308(17) Uani d 1 . .
H H2DA -0.304470 0.419832 0.033149 0.037 Uiso calc 1 . .
H H2DB -0.386013 0.588606 0.036053 0.037 Uiso calc 1 . .
C C3D -0.2329(7) 0.6769(11) 0.03126(14) 0.0299(17) Uani d 1 . .
H H3DA -0.243996 0.798951 0.038761 0.036 Uiso calc 1 . .
C C4D -0.1149(6) 0.6204(11) 0.03755(15) 0.0305(17) Uani d 1 . .
C C5D -0.1010(6) 0.5916(10) 0.06285(13) 0.0253(15) Uani d 1 . .
H H5D -0.116113 0.716751 0.069222 0.030 Uiso calc 1 . .
C C6D 0.0142(6) 0.5471(12) 0.07181(14) 0.0307(17) Uani d 1 . .
H H6DA 0.030548 0.415354 0.068522 0.037 Uiso calc 1 . .
H H6DB 0.064746 0.626617 0.064168 0.037 Uiso calc 1 . .
C C7D 0.0302(6) 0.5794(11) 0.09662(13) 0.0271(15) Uani d 1 . .
H H7DA 0.024084 0.714640 0.099562 0.033 Uiso calc 1 . .
H H7DB 0.103775 0.540306 0.101786 0.033 Uiso calc 1 . .
C C8D -0.0501(5) 0.4747(11) 0.11020(13) 0.0236(15) Uani d 1 . .
C C9D -0.1665(5) 0.4859(10) 0.09895(13) 0.0240(15) Uani d 1 . .
H H9D -0.188648 0.617991 0.101285 0.029 Uiso calc 1 . .
C C10D -0.1811(6) 0.4584(11) 0.07331(13) 0.0260(15) Uani d 1 . .
C C11D -0.2445(6) 0.3693(12) 0.11224(13) 0.0289(16) Uani d 1 . .
H H11C -0.318165 0.383327 0.105219 0.035 Uiso calc 1 . .
H H11D -0.224676 0.235971 0.111367 0.035 Uiso calc 1 . .
C C12D -0.2441(6) 0.4251(12) 0.13639(13) 0.0293(16) Uani d 1 . .
H H12D -0.280414 0.325427 0.144668 0.035 Uiso calc 1 . .
C C13D -0.1348(6) 0.4653(11) 0.14831(12) 0.0243(15) Uani d 1 . .
C C14D -0.0531(6) 0.5679(11) 0.13456(12) 0.0246(15) Uani d 1 . .
C C15D 0.0583(6) 0.5583(12) 0.14722(14) 0.0300(17) Uani d 1 . .
H H15C 0.091157 0.436467 0.144074 0.036 Uiso calc 1 . .
H H15D 0.104150 0.656592 0.141365 0.036 Uiso calc 1 . .
C C16D 0.0587(6) 0.5819(12) 0.17250(14) 0.0287(16) Uani d 1 . .
H H16C 0.050557 0.715799 0.175981 0.034 Uiso calc 1 . .
H H16D 0.128815 0.540094 0.179424 0.034 Uiso calc 1 . .
C C17D -0.0317(6) 0.4710(11) 0.18275(14) 0.0268(15) Uani d 1 . .
C C18D -0.1415(5) 0.5336(11) 0.17248(13) 0.0243(15) Uani d 1 . .
H H18D -0.195259 0.451162 0.179089 0.029 Uiso calc 1 . .
C C19D -0.1681(6) 0.7325(11) 0.17957(13) 0.0275(16) Uani d 1 . .
H H19C -0.240375 0.767565 0.173089 0.033 Uiso calc 1 . .
H H19D -0.115533 0.820794 0.173950 0.033 Uiso calc 1 . .
C C20D -0.1650(6) 0.7450(11) 0.20514(14) 0.0296(16) Uani d 1 . .
C C21D -0.0584(7) 0.6705(12) 0.21573(14) 0.0325(17) Uani d 1 . .
H H21C -0.062096 0.667665 0.232046 0.039 Uiso calc 1 . .
H H21D -0.000509 0.758294 0.212413 0.039 Uiso calc 1 . .
C C22D -0.0286(6) 0.4756(12) 0.20785(14) 0.0308(17) Uani d 1 . .
H H22C 0.044214 0.442462 0.214174 0.037 Uiso calc 1 . .
H H22D -0.079720 0.382909 0.213106 0.037 Uiso calc 1 . .
C C23D -0.0452(8) 0.7871(15) 0.03123(15) 0.042(2) Uani d 1 . .
H H23D -0.055791 0.891393 0.041335 0.063 Uiso calc 1 . .
H H23E -0.066178 0.825490 0.015946 0.063 Uiso calc 1 . .
H H23F 0.030490 0.750437 0.032395 0.063 Uiso calc 1 . .
C C24D -0.0810(7) 0.4530(14) 0.02354(14) 0.0372(19) Uani d 1 . .
H H24D -0.081879 0.489838 0.007903 0.056 Uiso calc 1 . .
H H24E -0.131217 0.349606 0.025084 0.056 Uiso calc 1 . .
H H24F -0.008499 0.413319 0.028768 0.056 Uiso calc 1 . .
C C25D -0.1721(7) 0.2518(11) 0.06663(13) 0.0301(16) Uani d 1 . .
H H25D -0.096252 0.215915 0.067132 0.045 Uiso calc 1 . .
H H25E -0.204890 0.234149 0.051537 0.045 Uiso calc 1 . .
H H25F -0.209257 0.173948 0.076978 0.045 Uiso calc 1 . .
C C26D -0.0116(6) 0.2686(11) 0.11111(13) 0.0278(16) Uani d 1 . .
H H26D -0.069222 0.188812 0.115880 0.042 Uiso calc 1 . .
H H26E 0.051406 0.257403 0.121692 0.042 Uiso calc 1 . .
H H26F 0.007458 0.229791 0.096342 0.042 Uiso calc 1 . .
C C27D -0.0850(7) 0.7756(12) 0.13252(13) 0.0328(17) Uani d 1 . .
H H27D -0.045033 0.847217 0.144212 0.049 Uiso calc 1 . .
H H27E -0.162097 0.788553 0.134088 0.049 Uiso calc 1 . .
H H27F -0.067957 0.822756 0.117949 0.049 Uiso calc 1 . .
C C28D -0.0278(6) 0.2774(11) 0.17245(13) 0.0279(16) Uani d 1 . .
C C29D -0.2602(7) 0.6442(14) 0.21412(14) 0.0355(19) Uani d 1 . .
H H29D -0.326762 0.686069 0.206042 0.053 Uiso calc 1 . .
H H29E -0.263041 0.672348 0.229955 0.053 Uiso calc 1 . .
H H29F -0.252123 0.509433 0.212149 0.053 Uiso calc 1 . .
C C30D -0.1736(8) 0.9511(14) 0.21128(15) 0.041(2) Uani d 1 . .
H H30D -0.171714 0.963662 0.227468 0.062 Uiso calc 1 . .
H H30E -0.241217 1.001945 0.204603 0.062 Uiso calc 1 . .
H H30F -0.113307 1.019837 0.205707 0.062 Uiso calc 1 . .
F F1B 0.4000(5) -0.3445(7) 0.15133(9) 0.0426(13) Uani d 1 . .
O O1B 0.5350(4) 0.0789(9) 0.16920(10) 0.0318(12) Uani d 1 . .
O O2B 0.5938(5) 0.2795(10) 0.19574(12) 0.0475(17) Uani d 1 . .
O O3B 0.2899(5) -0.0943(8) 0.02089(9) 0.0337(13) Uani d 1 . .
H H3B 0.265729 -0.193374 0.015961 0.051 Uiso d 1 . .
C C1B 0.4070(6) -0.2236(10) 0.07830(13) 0.0262(15) Uani d 1 . .
H H1BA 0.471590 -0.297242 0.083082 0.031 Uiso calc 1 . .
H H1BB 0.344093 -0.288291 0.083764 0.031 Uiso calc 1 . .
C C2B 0.3952(6) -0.2193(10) 0.05335(14) 0.0289(16) Uani d 1 . .
H H2BA 0.386400 -0.348379 0.047687 0.035 Uiso calc 1 . .
H H2BB 0.461563 -0.167723 0.047738 0.035 Uiso calc 1 . .
C C3B 0.2989(6) -0.1015(10) 0.04436(13) 0.0280(16) Uani d 1 . .
H H3BA 0.232604 -0.162934 0.049164 0.034 Uiso calc 1 . .
C C4B 0.3019(6) 0.0962(10) 0.05378(13) 0.0253(15) Uani d 1 . .
C C5B 0.3178(6) 0.0870(10) 0.07943(13) 0.0233(14) Uani d 1 . .
H H5B 0.253696 0.018260 0.084151 0.028 Uiso calc 1 . .
C C6B 0.3139(6) 0.2769(10) 0.09083(13) 0.0265(15) Uani d 1 . .
H H6BA 0.380846 0.346115 0.088641 0.032 Uiso calc 1 . .
H H6BB 0.253055 0.349983 0.083952 0.032 Uiso calc 1 . .
C C7B 0.3011(6) 0.2558(10) 0.11548(12) 0.0224(14) Uani d 1 . .
H H7BA 0.230370 0.198573 0.117491 0.027 Uiso calc 1 . .
H H7BB 0.301438 0.381294 0.122312 0.027 Uiso calc 1 . .
C C8B 0.3887(6) 0.1368(10) 0.12788(13) 0.0236(15) Uani d 1 . .
C C9B 0.4061(6) -0.0484(10) 0.11484(13) 0.0255(15) Uani d 1 . .
H H9B 0.339040 -0.122187 0.116192 0.031 Uiso calc 1 . .
C C10B 0.4167(5) -0.0285(10) 0.08918(13) 0.0226(14) Uani d 1 . .
C C11B 0.4952(7) -0.1645(11) 0.12688(14) 0.0295(16) Uani d 1 . .
H H11E 0.500908 -0.284678 0.118999 0.035 Uiso calc 1 . .
H H11F 0.564244 -0.097927 0.126056 0.035 Uiso calc 1 . .
C C12B 0.4786(7) -0.2038(11) 0.15101(14) 0.0317(17) Uani d 1 . .
H H12B 0.547192 -0.251923 0.158443 0.038 Uiso calc 1 . .
C C13B 0.4392(6) -0.0409(11) 0.16456(13) 0.0252(15) Uani d 1 . .
C C14B 0.3523(6) 0.0800(10) 0.15178(13) 0.0231(14) Uani d 1 . .
C C15B 0.3331(6) 0.2558(10) 0.16609(13) 0.0266(15) Uani d 1 . .
H H15E 0.389587 0.348630 0.163608 0.032 Uiso calc 1 . .
H H15F 0.263260 0.311602 0.160887 0.032 Uiso calc 1 . .
C C16B 0.3329(7) 0.2183(11) 0.19086(13) 0.0300(16) Uani d 1 . .
H H16E 0.265324 0.154448 0.193898 0.036 Uiso calc 1 . .
H H16F 0.335078 0.338706 0.198900 0.036 Uiso calc 1 . .
C C17B 0.4297(6) 0.0961(11) 0.19992(13) 0.0273(16) Uani d 1 . .
C C18B 0.4210(6) -0.0978(11) 0.18883(13) 0.0246(15) Uani d 1 . .
H H18B 0.487769 -0.165379 0.194295 0.030 Uiso calc 1 . .
C C19B 0.3286(6) -0.2131(11) 0.19704(13) 0.0263(15) Uani d 1 . .
H H19E 0.327764 -0.338306 0.190123 0.032 Uiso calc 1 . .
H H19F 0.259351 -0.151350 0.192699 0.032 Uiso calc 1 . .
C C20B 0.3427(6) -0.2323(12) 0.22277(13) 0.0278(16) Uani d 1 . .
C C21B 0.3531(7) -0.0361(12) 0.23365(13) 0.0306(17) Uani d 1 . .
H H21E 0.283559 0.029558 0.231190 0.037 Uiso calc 1 . .
H H21F 0.368231 -0.051310 0.249873 0.037 Uiso calc 1 . .
C C22B 0.4404(7) 0.0844(12) 0.22476(14) 0.0336(18) Uani d 1 . .
H H22E 0.436411 0.211425 0.231059 0.040 Uiso calc 1 . .
H H22F 0.511469 0.031569 0.229608 0.040 Uiso calc 1 . .
C C23B 0.1903(7) 0.1844(13) 0.04754(14) 0.0329(18) Uani d 1 . .
H H23G 0.169867 0.161643 0.031799 0.049 Uiso calc 1 . .
H H23H 0.193739 0.319051 0.050287 0.049 Uiso calc 1 . .
H H23I 0.136923 0.128314 0.056612 0.049 Uiso calc 1 . .
C C24B 0.3866(7) 0.2173(12) 0.04298(13) 0.0312(17) Uani d 1 . .
H H24G 0.457201 0.158172 0.045299 0.047 Uiso calc 1 . .
H H24H 0.388954 0.341354 0.049794 0.047 Uiso calc 1 . .
H H24I 0.367137 0.228871 0.027022 0.047 Uiso calc 1 . .
C C25B 0.5278(6) 0.0522(12) 0.08405(13) 0.0287(16) Uani d 1 . .
H H25G 0.542907 0.019434 0.068839 0.043 Uiso calc 1 . .
H H25H 0.583576 -0.000157 0.094485 0.043 Uiso calc 1 . .
H H25I 0.526735 0.188187 0.085611 0.043 Uiso calc 1 . .
C C26B 0.4919(6) 0.2590(11) 0.12909(14) 0.0280(16) Uani d 1 . .
H H26G 0.484922 0.359864 0.139845 0.042 Uiso calc 1 . .
H H26H 0.501524 0.312387 0.114424 0.042 Uiso calc 1 . .
H H26I 0.554173 0.181817 0.133761 0.042 Uiso calc 1 . .
C C27B 0.2448(6) -0.0313(11) 0.14986(13) 0.0267(15) Uani d 1 . .
H H27G 0.199661 0.013538 0.137004 0.040 Uiso calc 1 . .
H H27H 0.207150 -0.013183 0.163386 0.040 Uiso calc 1 . .
H H27I 0.259924 -0.164241 0.148001 0.040 Uiso calc 1 . .
C C28B 0.5274(7) 0.1642(13) 0.18911(15) 0.0335(18) Uani d 1 . .
C C29B 0.4423(7) -0.3479(12) 0.23034(13) 0.0300(16) Uani d 1 . .
H H29G 0.441818 -0.374368 0.246254 0.045 Uiso calc 1 . .
H H29H 0.507159 -0.277645 0.227527 0.045 Uiso calc 1 . .
H H29I 0.441357 -0.465485 0.222053 0.045 Uiso calc 1 . .
C C30B 0.2433(7) -0.3292(14) 0.23056(14) 0.0348(18) Uani d 1 . .
H H30G 0.236527 -0.453372 0.223832 0.052 Uiso calc 1 . .
H H30H 0.179432 -0.255236 0.226075 0.052 Uiso calc 1 . .
H H30I 0.250135 -0.341122 0.246772 0.052 Uiso calc 1 . .
F F1C 0.8093(5) 0.3451(7) 0.34930(9) 0.0401(12) Uani d 1 . .
O O1C 0.9292(4) -0.0814(8) 0.33233(9) 0.0290(11) Uani d 1 . .
O O2C 0.9693(5) -0.2869(10) 0.30602(11) 0.0443(16) Uani d 1 . .
O O3C 0.7735(5) 0.1025(8) 0.47955(10) 0.0373(14) Uani d 1 . .
H H3C 0.744835 0.195684 0.484334 0.056 Uiso d 1 . .
C C1C 0.8581(6) 0.2275(10) 0.42259(13) 0.0253(15) Uani d 1 . .
H H1CA 0.919843 0.300812 0.418014 0.030 Uiso calc 1 . .
H H1CB 0.791765 0.291899 0.416804 0.030 Uiso calc 1 . .
C C2C 0.8615(6) 0.2244(11) 0.44778(14) 0.0301(16) Uani d 1 . .
H H2CA 0.857294 0.353652 0.453397 0.036 Uiso calc 1 . .
H H2CB 0.930479 0.170208 0.453760 0.036 Uiso calc 1 . .
C C3C 0.7681(6) 0.1090(10) 0.45604(13) 0.0270(16) Uani d 1 . .
H H3CA 0.699455 0.172275 0.450846 0.032 Uiso calc 1 . .
C C4C 0.7643(6) -0.0911(11) 0.44686(13) 0.0263(15) Uani d 1 . .
C C5C 0.7667(6) -0.0832(10) 0.42118(13) 0.0229(14) Uani d 1 . .
H H5C 0.700307 -0.013080 0.416039 0.028 Uiso calc 1 . .
C C6C 0.7541(6) -0.2720(11) 0.40983(13) 0.0275(16) Uani d 1 . .
H H6CA 0.821691 -0.343396 0.412434 0.033 Uiso calc 1 . .
H H6CB 0.696456 -0.342964 0.416448 0.033 Uiso calc 1 . .
C C7C 0.7273(6) -0.2526(10) 0.38509(13) 0.0237(14) Uani d 1 . .
H H7CA 0.655491 -0.194615 0.382619 0.028 Uiso calc 1 . .
H H7CB 0.723265 -0.378500 0.378372 0.028 Uiso calc 1 . .
C C8C 0.8084(6) -0.1354(10) 0.37313(12) 0.0233(15) Uani d 1 . .
C C9C 0.8335(5) 0.0512(10) 0.38620(13) 0.0222(14) Uani d 1 . .
H H9C 0.765800 0.125974 0.384537 0.027 Uiso calc 1 . .
C C10C 0.8612(5) 0.0321(10) 0.41190(13) 0.0231(15) Uani d 1 . .
C C11C 0.9166(6) 0.1628(11) 0.37427(13) 0.0272(16) Uani d 1 . .
H H11G 0.929508 0.282486 0.382186 0.033 Uiso calc 1 . .
H H11H 0.984973 0.092681 0.375259 0.033 Uiso calc 1 . .
C C12C 0.8858(6) 0.2035(10) 0.35039(14) 0.0270(16) Uani d 1 . .
H H12C 0.950788 0.249348 0.343318 0.032 Uiso calc 1 . .
C C13C 0.8370(6) 0.0418(10) 0.33643(13) 0.0255(15) Uani d 1 . .
C C14C 0.7566(5) -0.0762(10) 0.34887(12) 0.0219(14) Uani d 1 . .
C C15C 0.7265(6) -0.2518(11) 0.33461(13) 0.0293(16) Uani d 1 . .
H H15G 0.784122 -0.345718 0.337219 0.035 Uiso calc 1 . .
H H15H 0.659812 -0.305978 0.339732 0.035 Uiso calc 1 . .
C C16C 0.7103(6) -0.2154(11) 0.31007(14) 0.0284(16) Uani d 1 . .
H H16G 0.641649 -0.148342 0.306871 0.034 Uiso calc 1 . .
H H16H 0.705509 -0.335800 0.302047 0.034 Uiso calc 1 . .
C C17C 0.8045(6) -0.0963(12) 0.30135(13) 0.0280(16) Uani d 1 . .
C C18C 0.8039(6) 0.0962(11) 0.31209(12) 0.0250(15) Uani d 1 . .
H H18C 0.868414 0.160301 0.306828 0.030 Uiso calc 1 . .
C C19C 0.7089(6) 0.2176(10) 0.30336(13) 0.0247(15) Uani d 1 . .
H H19G 0.715654 0.343444 0.310064 0.030 Uiso calc 1 . .
H H19H 0.641037 0.161644 0.307639 0.030 Uiso calc 1 . .
C C20C 0.7067(6) 0.2333(11) 0.27792(13) 0.0260(15) Uani d 1 . .
C C21C 0.7064(7) 0.0383(11) 0.26743(13) 0.0293(16) Uani d 1 . .
H H21G 0.638003 -0.024290 0.270158 0.035 Uiso calc 1 . .
H H21H 0.709222 0.051822 0.251169 0.035 Uiso calc 1 . .
C C22C 0.7990(7) -0.0860(12) 0.27618(14) 0.0318(17) Uani d 1 . .
H H22G 0.789006 -0.212866 0.269902 0.038 Uiso calc 1 . .
H H22H 0.867275 -0.035611 0.271369 0.038 Uiso calc 1 . .
C C23C 0.6580(7) -0.1792(13) 0.45274(14) 0.0340(18) Uani d 1 . .
H H23J 0.659617 -0.313559 0.449806 0.051 Uiso calc 1 . .
H H23K 0.598490 -0.122312 0.443672 0.051 Uiso calc 1 . .
H H23L 0.648082 -0.158100 0.468496 0.051 Uiso calc 1 . .
C C24C 0.8561(7) -0.2110(12) 0.45813(13) 0.0296(16) Uani d 1 . .
H H24J 0.844558 -0.226863 0.473897 0.044 Uiso calc 1 . .
H H24K 0.924979 -0.148423 0.456669 0.044 Uiso calc 1 . .
H H24L 0.856925 -0.333431 0.450937 0.044 Uiso calc 1 . .
C C25C 0.9747(6) -0.0491(12) 0.41754(13) 0.0290(16) Uani d 1 . .
H H25J 1.001577 -0.007296 0.432367 0.043 Uiso calc 1 . .
H H25K 1.023111 -0.005902 0.406562 0.043 Uiso calc 1 . .
H H25L 0.971216 -0.185635 0.417265 0.043 Uiso calc 1 . .
C C26C 0.9098(6) -0.2591(11) 0.37235(13) 0.0272(15) Uani d 1 . .
H H26J 0.971013 -0.181550 0.368917 0.041 Uiso calc 1 . .
H H26K 0.897363 -0.354685 0.360853 0.041 Uiso calc 1 . .
H H26L 0.925238 -0.319387 0.386804 0.041 Uiso calc 1 . .
C C27C 0.6521(6) 0.0365(11) 0.35039(13) 0.0251(15) Uani d 1 . .
H H27J 0.600506 0.001658 0.338084 0.038 Uiso calc 1 . .
H H27K 0.667903 0.170055 0.349530 0.038 Uiso calc 1 . .
H H27L 0.621474 0.009434 0.364534 0.038 Uiso calc 1 . .
C C28C 0.9096(7) -0.1687(13) 0.31237(13) 0.0317(18) Uani d 1 . .
C C29C 0.8062(7) 0.3414(12) 0.27058(14) 0.0314(17) Uani d 1 . .
H H29J 0.809010 0.464990 0.277527 0.047 Uiso calc 1 . .
H H29K 0.800526 0.355238 0.254388 0.047 Uiso calc 1 . .
H H29L 0.871625 0.272153 0.275200 0.047 Uiso calc 1 . .
C C30C 0.6067(7) 0.3386(13) 0.26943(14) 0.0323(17) Uani d 1 . .
H H30J 0.609027 0.465300 0.275523 0.048 Uiso calc 1 . .
H H30K 0.543020 0.273955 0.274098 0.048 Uiso calc 1 . .
H H30L 0.603424 0.344592 0.253177 0.048 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C121 O13 H13 . . 109.4 ?
O13 C121 H12E . . 109.5 ?
O13 C121 H12F . . 109.5 ?
O13 C121 H12G . . 109.5 ?
H12E C121 H12F . . 109.5 ?
H12E C121 H12G . . 109.5 ?
H12F C121 H12G . . 109.5 ?
C122 O14 H14 . . 109.6 ?
O14 C122 H12H . . 109.5 ?
O14 C122 H12I . . 109.5 ?
O14 C122 H12J . . 109.5 ?
H12H C122 H12I . . 109.5 ?
H12H C122 H12J . . 109.5 ?
H12I C122 H12J . . 109.5 ?
C28A O1A C13A . . 109.6(6) ?
C3A O3A H3A . . 109.4 ?
H1AA C1A H1AB . . 107.8 ?
C2A C1A H1AA . . 109.0 ?
C2A C1A H1AB . . 109.0 ?
C2A C1A C10A . . 112.8(6) ?
C10A C1A H1AA . . 109.0 ?
C10A C1A H1AB . . 109.0 ?
C1A C2A H2AA . . 109.1 ?
C1A C2A H2AB . . 109.1 ?
C1A C2A C3A . . 112.5(6) ?
H2AA C2A H2AB . . 107.8 ?
C3A C2A H2AA . . 109.1 ?
C3A C2A H2AB . . 109.1 ?
O3A C3A C2A . . 112.8(6) ?
O3A C3A H3AA . . 106.6 ?
O3A C3A C4A . . 111.9(7) ?
C2A C3A H3AA . . 106.6 ?
C2A C3A C4A . . 111.7(7) ?
C4A C3A H3AA . . 106.6 ?
C5A C4A C3A . . 107.8(6) ?
C23A C4A C3A . . 106.4(7) ?
C23A C4A C5A . . 109.7(6) ?
C24A C4A C3A . . 110.6(6) ?
C24A C4A C5A . . 115.6(7) ?
C24A C4A C23A . . 106.4(7) ?
C4A C5A H5A . . 104.2 ?
C4A C5A C6A . . 113.7(6) ?
C4A C5A C10A . . 118.2(6) ?
C6A C5A H5A . . 104.2 ?
C6A C5A C10A . . 110.5(6) ?
C10A C5A H5A . . 104.2 ?
C5A C6A H6AA . . 109.4 ?
C5A C6A H6AB . . 109.4 ?
H6AA C6A H6AB . . 108.0 ?
C7A C6A C5A . . 111.4(7) ?
C7A C6A H6AA . . 109.4 ?
C7A C6A H6AB . . 109.4 ?
C6A C7A H7AA . . 108.6 ?
C6A C7A H7AB . . 108.6 ?
C6A C7A C8A . . 114.8(6) ?
H7AA C7A H7AB . . 107.5 ?
C8A C7A H7AA . . 108.6 ?
C8A C7A H7AB . . 108.6 ?
C7A C8A C9A . . 111.1(6) ?
C7A C8A C14A . . 110.3(6) ?
C7A C8A C26A . . 105.2(6) ?
C9A C8A C14A . . 107.4(6) ?
C26A C8A C9A . . 110.1(6) ?
C26A C8A C14A . . 112.9(6) ?
C8A C9A H9A . . 104.2 ?
C10A C9A C8A . . 117.7(6) ?
C10A C9A H9A . . 104.2 ?
C11A C9A C8A . . 110.1(6) ?
C11A C9A H9A . . 104.2 ?
C11A C9A C10A . . 114.8(6) ?
C1A C10A C9A . . 108.6(6) ?
C1A C10A C25A . . 107.0(6) ?
C5A C10A C1A . . 107.6(6) ?
C5A C10A C9A . . 107.5(6) ?
C5A C10A C25A . . 114.2(6) ?
C25A C10A C9A . . 111.8(6) ?
C9A C11A H11A . . 108.3 ?
C9A C11A H11B . . 108.3 ?
H11A C11A H11B . . 107.4 ?
C12A C11A C9A . . 115.8(6) ?
C12A C11A H11A . . 108.3 ?
C12A C11A H11B . . 108.3 ?
F1A C12A C11A . . 106.6(6) ?
F1A C12A H12A . . 109.4 ?
F1A C12A C13A . . 106.1(6) ?
C11A C12A H12A . . 109.4 ?
C11A C12A C13A . . 115.7(6) ?
C13A C12A H12A . . 109.4 ?
O1A C13A C12A . . 102.9(6) ?
O1A C13A C14A . . 107.5(6) ?
O1A C13A C18A . . 98.8(6) ?
C12A C13A C14A . . 115.2(6) ?
C12A C13A C18A . . 113.4(6) ?
C18A C13A C14A . . 116.3(6) ?
C13A C14A C8A . . 111.0(6) ?
C13A C14A C27A . . 107.6(6) ?
C15A C14A C8A . . 111.1(6) ?
C15A C14A C13A . . 108.4(6) ?
C15A C14A C27A . . 107.8(6) ?
C27A C14A C8A . . 110.8(6) ?
C14A C15A H15A . . 108.7 ?
C14A C15A H15B . . 108.7 ?
H15A C15A H15B . . 107.6 ?
C16A C15A C14A . . 114.1(6) ?
C16A C15A H15A . . 108.7 ?
C16A C15A H15B . . 108.7 ?
C15A C16A H16A . . 108.8 ?
C15A C16A H16B . . 108.8 ?
C15A C16A C17A . . 114.0(6) ?
H16A C16A H16B . . 107.7 ?
C17A C16A H16A . . 108.8 ?
C17A C16A H16B . . 108.8 ?
C18A C17A C16A . . 110.5(6) ?
C18A C17A C28A . . 99.3(6) ?
C22A C17A C16A . . 114.6(6) ?
C22A C17A C18A . . 111.1(6) ?
C22A C17A C28A . . 114.8(6) ?
C28A C17A C16A . . 105.3(6) ?
C13A C18A H18A . . 105.5 ?
C17A C18A C13A . . 99.9(6) ?
C17A C18A H18A . . 105.5 ?
C17A C18A C19A . . 111.8(6) ?
C19A C18A C13A . . 126.8(7) ?
C19A C18A H18A . . 105.5 ?
C18A C19A H19A . . 109.7 ?
C18A C19A H19B . . 109.7 ?
C18A C19A C20A . . 110.0(7) ?
H19A C19A H19B . . 108.2 ?
C20A C19A H19A . . 109.7 ?
C20A C19A H19B . . 109.7 ?
C19A C20A C30A . . 107.9(8) ?
C21A C20A C19A . . 110.1(7) ?
C21A C20A C29A . . 110.5(8) ?
C21A C20A C30A . . 108.3(7) ?
C29A C20A C19A . . 111.4(7) ?
C29A C20A C30A . . 108.6(8) ?
C20A C21A H21A . . 108.8 ?
C20A C21A H21B . . 108.9 ?
C20A C21A C22A . . 113.6(7) ?
H21A C21A H21B . . 107.7 ?
C22A C21A H21A . . 108.9 ?
C22A C21A H21B . . 108.9 ?
C17A C22A C21A . . 110.4(6) ?
C17A C22A H22A . . 109.6 ?
C17A C22A H22B . . 109.6 ?
C21A C22A H22A . . 109.6 ?
C21A C22A H22B . . 109.6 ?
H22A C22A H22B . . 108.1 ?
C4A C23A H23A . . 109.5 ?
C4A C23A H23B . . 109.5 ?
C4A C23A H23C . . 109.5 ?
H23A C23A H23B . . 109.5 ?
H23A C23A H23C . . 109.5 ?
H23B C23A H23C . . 109.5 ?
C4A C24A H24A . . 109.5 ?
C4A C24A H24B . . 109.5 ?
C4A C24A H24C . . 109.5 ?
H24A C24A H24B . . 109.5 ?
H24A C24A H24C . . 109.5 ?
H24B C24A H24C . . 109.5 ?
C10A C25A H25A . . 109.5 ?
C10A C25A H25B . . 109.5 ?
C10A C25A H25C . . 109.5 ?
H25A C25A H25B . . 109.5 ?
H25A C25A H25C . . 109.5 ?
H25B C25A H25C . . 109.5 ?
C8A C26A H26A . . 109.5 ?
C8A C26A H26B . . 109.5 ?
C8A C26A H26C . . 109.5 ?
H26A C26A H26B . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
C14A C27A H27A . . 109.5 ?
C14A C27A H27B . . 109.5 ?
C14A C27A H27C . . 109.5 ?
H27A C27A H27B . . 109.5 ?
H27A C27A H27C . . 109.5 ?
H27B C27A H27C . . 109.5 ?
O1A C28A C17A . . 108.0(6) ?
O2A C28A O1A . . 121.4(8) ?
O2A C28A C17A . . 130.6(7) ?
C20A C29A H29A . . 109.5 ?
C20A C29A H29B . . 109.5 ?
C20A C29A H29C . . 109.5 ?
H29A C29A H29B . . 109.5 ?
H29A C29A H29C . . 109.5 ?
H29B C29A H29C . . 109.5 ?
C20A C30A H30A . . 109.5 ?
C20A C30A H30B . . 109.5 ?
C20A C30A H30C . . 109.5 ?
H30A C30A H30B . . 109.5 ?
H30A C30A H30C . . 109.5 ?
H30B C30A H30C . . 109.5 ?
C28D O1D C13D . . 109.6(6) ?
C3D O3D H3D . . 109.5 ?
H1DA C1D H1DB . . 107.9 ?
C2D C1D H1DA . . 109.1 ?
C2D C1D H1DB . . 109.1 ?
C2D C1D C10D . . 112.4(6) ?
C10D C1D H1DA . . 109.1 ?
C10D C1D H1DB . . 109.1 ?
C1D C2D H2DA . . 109.1 ?
C1D C2D H2DB . . 109.1 ?
H2DA C2D H2DB . . 107.8 ?
C3D C2D C1D . . 112.5(7) ?
C3D C2D H2DA . . 109.1 ?
C3D C2D H2DB . . 109.1 ?
O3D C3D C2D . . 112.3(7) ?
O3D C3D H3DA . . 106.2 ?
O3D C3D C4D . . 112.6(6) ?
C2D C3D H3DA . . 106.2 ?
C2D C3D C4D . . 112.8(7) ?
C4D C3D H3DA . . 106.2 ?
C5D C4D C3D . . 108.4(6) ?
C5D C4D C23D . . 108.9(7) ?
C5D C4D C24D . . 115.0(7) ?
C23D C4D C3D . . 106.3(7) ?
C23D C4D C24D . . 106.6(7) ?
C24D C4D C3D . . 111.3(7) ?
C4D C5D H5D . . 104.5 ?
C4D C5D C10D . . 117.2(6) ?
C6D C5D C4D . . 114.4(6) ?
C6D C5D H5D . . 104.5 ?
C6D C5D C10D . . 110.2(6) ?
C10D C5D H5D . . 104.5 ?
C5D C6D H6DA . . 109.3 ?
C5D C6D H6DB . . 109.3 ?
H6DA C6D H6DB . . 107.9 ?
C7D C6D C5D . . 111.7(6) ?
C7D C6D H6DA . . 109.3 ?
C7D C6D H6DB . . 109.3 ?
C6D C7D H7DA . . 108.7 ?
C6D C7D H7DB . . 108.7 ?
C6D C7D C8D . . 114.1(6) ?
H7DA C7D H7DB . . 107.6 ?
C8D C7D H7DA . . 108.7 ?
C8D C7D H7DB . . 108.7 ?
C7D C8D C9D . . 111.5(6) ?
C7D C8D C14D . . 110.0(6) ?
C7D C8D C26D . . 105.7(6) ?
C9D C8D C14D . . 106.9(5) ?
C26D C8D C9D . . 109.9(6) ?
C26D C8D C14D . . 112.9(6) ?
C8D C9D H9D . . 104.3 ?
C10D C9D C8D . . 117.7(6) ?
C10D C9D H9D . . 104.3 ?
C11D C9D C8D . . 110.4(6) ?
C11D C9D H9D . . 104.3 ?
C11D C9D C10D . . 114.4(6) ?
C5D C10D C1D . . 107.9(6) ?
C5D C10D C9D . . 107.1(6) ?
C9D C10D C1D . . 108.0(6) ?
C25D C10D C1D . . 106.5(7) ?
C25D C10D C5D . . 115.1(6) ?
C25D C10D C9D . . 112.1(6) ?
C9D C11D H11C . . 108.9 ?
C9D C11D H11D . . 108.9 ?
H11C C11D H11D . . 107.7 ?
C12D C11D C9D . . 113.4(7) ?
C12D C11D H11C . . 108.9 ?
C12D C11D H11D . . 108.9 ?
F1D C12D C11D . . 107.5(6) ?
F1D C12D H12D . . 108.8 ?
F1D C12D C13D . . 106.1(7) ?
C11D C12D H12D . . 108.8 ?
C11D C12D C13D . . 116.5(6) ?
C13D C12D H12D . . 108.8 ?
O1D C13D C12D . . 102.6(6) ?
O1D C13D C14D . . 107.5(6) ?
O1D C13D C18D . . 98.4(6) ?
C12D C13D C14D . . 116.1(6) ?
C12D C13D C18D . . 113.4(6) ?
C18D C13D C14D . . 116.0(6) ?
C13D C14D C8D . . 110.6(6) ?
C15D C14D C8D . . 110.6(6) ?
C15D C14D C13D . . 108.7(6) ?
C15D C14D C27D . . 107.5(7) ?
C27D C14D C8D . . 110.4(6) ?
C27D C14D C13D . . 109.0(6) ?
C14D C15D H15C . . 108.5 ?
C14D C15D H15D . . 108.5 ?
H15C C15D H15D . . 107.5 ?
C16D C15D C14D . . 115.2(6) ?
C16D C15D H15C . . 108.5 ?
C16D C15D H15D . . 108.5 ?
C15D C16D H16C . . 109.0 ?
C15D C16D H16D . . 109.0 ?
C15D C16D C17D . . 113.1(6) ?
H16C C16D H16D . . 107.8 ?
C17D C16D H16C . . 109.0 ?
C17D C16D H16D . . 109.0 ?
C18D C17D C16D . . 110.2(6) ?
C22D C17D C16D . . 115.1(6) ?
C22D C17D C18D . . 110.8(6) ?
C22D C17D C28D . . 115.4(7) ?
C28D C17D C16D . . 105.0(6) ?
C28D C17D C18D . . 99.0(6) ?
C13D C18D H18D . . 105.9 ?
C17D C18D C13D . . 100.4(6) ?
C17D C18D H18D . . 105.9 ?
C17D C18D C19D . . 111.5(6) ?
C19D C18D C13D . . 125.9(7) ?
C19D C18D H18D . . 105.9 ?
C18D C19D H19C . . 109.7 ?
C18D C19D H19D . . 109.7 ?
C18D C19D C20D . . 110.0(6) ?
H19C C19D H19D . . 108.2 ?
C20D C19D H19C . . 109.7 ?
C20D C19D H19D . . 109.7 ?
C21D C20D C19D . . 110.8(6) ?
C29D C20D C19D . . 111.4(7) ?
C29D C20D C21D . . 111.4(7) ?
C29D C20D C30D . . 107.5(7) ?
C30D C20D C19D . . 107.5(7) ?
C30D C20D C21D . . 108.1(7) ?
C20D C21D H21C . . 108.7 ?
C20D C21D H21D . . 108.7 ?
C20D C21D C22D . . 114.3(7) ?
H21C C21D H21D . . 107.6 ?
C22D C21D H21C . . 108.7 ?
C22D C21D H21D . . 108.7 ?
C17D C22D C21D . . 110.0(7) ?
C17D C22D H22C . . 109.7 ?
C17D C22D H22D . . 109.7 ?
C21D C22D H22C . . 109.7 ?
C21D C22D H22D . . 109.7 ?
H22C C22D H22D . . 108.2 ?
C4D C23D H23D . . 109.5 ?
C4D C23D H23E . . 109.5 ?
C4D C23D H23F . . 109.5 ?
H23D C23D H23E . . 109.5 ?
H23D C23D H23F . . 109.5 ?
H23E C23D H23F . . 109.5 ?
C4D C24D H24D . . 109.5 ?
C4D C24D H24E . . 109.5 ?
C4D C24D H24F . . 109.5 ?
H24D C24D H24E . . 109.5 ?
H24D C24D H24F . . 109.5 ?
H24E C24D H24F . . 109.5 ?
C10D C25D H25D . . 109.5 ?
C10D C25D H25E . . 109.5 ?
C10D C25D H25F . . 109.5 ?
H25D C25D H25E . . 109.5 ?
H25D C25D H25F . . 109.5 ?
H25E C25D H25F . . 109.5 ?
C8D C26D H26D . . 109.5 ?
C8D C26D H26E . . 109.5 ?
C8D C26D H26F . . 109.5 ?
H26D C26D H26E . . 109.5 ?
H26D C26D H26F . . 109.5 ?
H26E C26D H26F . . 109.5 ?
C14D C27D H27D . . 109.5 ?
C14D C27D H27E . . 109.5 ?
C14D C27D H27F . . 109.5 ?
H27D C27D H27E . . 109.5 ?
H27D C27D H27F . . 109.5 ?
H27E C27D H27F . . 109.5 ?
O1D C28D C17D . . 109.2(6) ?
O2D C28D O1D . . 121.6(7) ?
O2D C28D C17D . . 129.2(7) ?
C20D C29D H29D . . 109.5 ?
C20D C29D H29E . . 109.5 ?
C20D C29D H29F . . 109.5 ?
H29D C29D H29E . . 109.5 ?
H29D C29D H29F . . 109.5 ?
H29E C29D H29F . . 109.5 ?
C20D C30D H30D . . 109.5 ?
C20D C30D H30E . . 109.5 ?
C20D C30D H30F . . 109.5 ?
H30D C30D H30E . . 109.5 ?
H30D C30D H30F . . 109.5 ?
H30E C30D H30F . . 109.5 ?
C28B O1B C13B . . 108.7(6) ?
C3B O3B H3B . . 109.4 ?
H1BA C1B H1BB . . 107.7 ?
C2B C1B H1BA . . 108.8 ?
C2B C1B H1BB . . 108.8 ?
C2B C1B C10B . . 114.0(6) ?
C10B C1B H1BA . . 108.8 ?
C10B C1B H1BB . . 108.8 ?
C1B C2B H2BA . . 109.1 ?
C1B C2B H2BB . . 109.1 ?
C1B C2B C3B . . 112.5(6) ?
H2BA C2B H2BB . . 107.8 ?
C3B C2B H2BA . . 109.1 ?
C3B C2B H2BB . . 109.1 ?
O3B C3B C2B . . 112.1(6) ?
O3B C3B H3BA . . 107.4 ?
O3B C3B C4B . . 109.7(6) ?
C2B C3B H3BA . . 107.4 ?
C4B C3B C2B . . 112.4(6) ?
C4B C3B H3BA . . 107.4 ?
C3B C4B C5B . . 109.3(6) ?
C3B C4B C23B . . 106.9(6) ?
C3B C4B C24B . . 111.3(6) ?
C5B C4B C23B . . 107.9(6) ?
C5B C4B C24B . . 113.7(6) ?
C24B C4B C23B . . 107.4(7) ?
C4B C5B H5B . . 105.0 ?
C4B C5B C10B . . 116.0(6) ?
C6B C5B C4B . . 114.0(6) ?
C6B C5B H5B . . 105.0 ?
C6B C5B C10B . . 110.6(6) ?
C10B C5B H5B . . 105.0 ?
C5B C6B H6BA . . 109.4 ?
C5B C6B H6BB . . 109.4 ?
H6BA C6B H6BB . . 108.0 ?
C7B C6B C5B . . 111.2(6) ?
C7B C6B H6BA . . 109.4 ?
C7B C6B H6BB . . 109.4 ?
C6B C7B H7BA . . 108.7 ?
C6B C7B H7BB . . 108.7 ?
C6B C7B C8B . . 114.2(6) ?
H7BA C7B H7BB . . 107.6 ?
C8B C7B H7BA . . 108.7 ?
C8B C7B H7BB . . 108.7 ?
C7B C8B C9B . . 110.3(6) ?
C7B C8B C14B . . 110.0(6) ?
C7B C8B C26B . . 105.6(6) ?
C9B C8B C14B . . 107.3(6) ?
C26B C8B C9B . . 110.8(6) ?
C26B C8B C14B . . 113.0(6) ?
C8B C9B H9B . . 105.0 ?
C8B C9B C10B . . 116.3(6) ?
C10B C9B H9B . . 105.0 ?
C11B C9B C8B . . 110.2(6) ?
C11B C9B H9B . . 105.0 ?
C11B C9B C10B . . 114.0(6) ?
C1B C10B C5B . . 106.5(6) ?
C1B C10B C9B . . 109.1(6) ?
C1B C10B C25B . . 107.2(6) ?
C5B C10B C9B . . 107.3(5) ?
C25B C10B C5B . . 114.8(6) ?
C25B C10B C9B . . 111.7(6) ?
C9B C11B H11E . . 108.7 ?
C9B C11B H11F . . 108.7 ?
H11E C11B H11F . . 107.6 ?
C12B C11B C9B . . 114.3(6) ?
C12B C11B H11E . . 108.7 ?
C12B C11B H11F . . 108.7 ?
F1B C12B C11B . . 107.0(7) ?
F1B C12B H12B . . 108.8 ?
F1B C12B C13B . . 106.8(6) ?
C11B C12B H12B . . 108.8 ?
C11B C12B C13B . . 116.4(7) ?
C13B C12B H12B . . 108.8 ?
O1B C13B C12B . . 104.9(6) ?
O1B C13B C14B . . 107.3(6) ?
O1B C13B C18B . . 98.4(6) ?
C12B C13B C14B . . 113.7(6) ?
C12B C13B C18B . . 112.3(6) ?
C14B C13B C18B . . 118.1(6) ?
C13B C14B C8B . . 111.0(6) ?
C13B C14B C15B . . 107.9(6) ?
C13B C14B C27B . . 108.6(6) ?
C15B C14B C8B . . 111.1(6) ?
C15B C14B C27B . . 106.7(6) ?
C27B C14B C8B . . 111.3(6) ?
C14B C15B H15E . . 108.6 ?
C14B C15B H15F . . 108.6 ?
H15E C15B H15F . . 107.6 ?
C16B C15B C14B . . 114.5(6) ?
C16B C15B H15E . . 108.6 ?
C16B C15B H15F . . 108.6 ?
C15B C16B H16E . . 109.0 ?
C15B C16B H16F . . 109.0 ?
C15B C16B C17B . . 112.8(6) ?
H16E C16B H16F . . 107.8 ?
C17B C16B H16E . . 109.0 ?
C17B C16B H16F . . 109.0 ?
C18B C17B C16B . . 109.0(6) ?
C22B C17B C16B . . 113.1(7) ?
C22B C17B C18B . . 112.5(6) ?
C22B C17B C28B . . 115.8(7) ?
C28B C17B C16B . . 107.3(7) ?
C28B C17B C18B . . 98.0(6) ?
C13B C18B H18B . . 105.2 ?
C17B C18B C13B . . 99.3(6) ?
C17B C18B H18B . . 105.2 ?
C19B C18B C13B . . 127.8(7) ?
C19B C18B C17B . . 112.2(6) ?
C19B C18B H18B . . 105.2 ?
C18B C19B H19E . . 109.7 ?
C18B C19B H19F . . 109.7 ?
C18B C19B C20B . . 109.7(6) ?
H19E C19B H19F . . 108.2 ?
C20B C19B H19E . . 109.7 ?
C20B C19B H19F . . 109.7 ?
C21B C20B C19B . . 109.9(6) ?
C29B C20B C19B . . 112.0(6) ?
C29B C20B C21B . . 108.8(7) ?
C30B C20B C19B . . 108.1(6) ?
C30B C20B C21B . . 109.1(7) ?
C30B C20B C29B . . 108.8(7) ?
C20B C21B H21E . . 108.8 ?
C20B C21B H21F . . 108.8 ?
H21E C21B H21F . . 107.7 ?
C22B C21B C20B . . 113.9(6) ?
C22B C21B H21E . . 108.8 ?
C22B C21B H21F . . 108.8 ?
C17B C22B C21B . . 111.8(7) ?
C17B C22B H22E . . 109.3 ?
C17B C22B H22F . . 109.3 ?
C21B C22B H22E . . 109.3 ?
C21B C22B H22F . . 109.3 ?
H22E C22B H22F . . 107.9 ?
C4B C23B H23G . . 109.5 ?
C4B C23B H23H . . 109.5 ?
C4B C23B H23I . . 109.5 ?
H23G C23B H23H . . 109.5 ?
H23G C23B H23I . . 109.5 ?
H23H C23B H23I . . 109.5 ?
C4B C24B H24G . . 109.5 ?
C4B C24B H24H . . 109.5 ?
C4B C24B H24I . . 109.5 ?
H24G C24B H24H . . 109.5 ?
H24G C24B H24I . . 109.5 ?
H24H C24B H24I . . 109.5 ?
C10B C25B H25G . . 109.5 ?
C10B C25B H25H . . 109.5 ?
C10B C25B H25I . . 109.5 ?
H25G C25B H25H . . 109.5 ?
H25G C25B H25I . . 109.5 ?
H25H C25B H25I . . 109.5 ?
C8B C26B H26G . . 109.5 ?
C8B C26B H26H . . 109.5 ?
C8B C26B H26I . . 109.5 ?
H26G C26B H26H . . 109.5 ?
H26G C26B H26I . . 109.5 ?
H26H C26B H26I . . 109.5 ?
C14B C27B H27G . . 109.5 ?
C14B C27B H27H . . 109.5 ?
C14B C27B H27I . . 109.5 ?
H27G C27B H27H . . 109.5 ?
H27G C27B H27I . . 109.5 ?
H27H C27B H27I . . 109.5 ?
O1B C28B C17B . . 110.4(6) ?
O2B C28B O1B . . 120.4(8) ?
O2B C28B C17B . . 129.2(9) ?
C20B C29B H29G . . 109.5 ?
C20B C29B H29H . . 109.5 ?
C20B C29B H29I . . 109.5 ?
H29G C29B H29H . . 109.5 ?
H29G C29B H29I . . 109.5 ?
H29H C29B H29I . . 109.5 ?
C20B C30B H30G . . 109.5 ?
C20B C30B H30H . . 109.5 ?
C20B C30B H30I . . 109.5 ?
H30G C30B H30H . . 109.5 ?
H30G C30B H30I . . 109.5 ?
H30H C30B H30I . . 109.5 ?
C28C O1C C13C . . 109.1(6) ?
C3C O3C H3C . . 109.6 ?
H1CA C1C H1CB . . 107.7 ?
C2C C1C H1CA . . 108.8 ?
C2C C1C H1CB . . 108.8 ?
C2C C1C C10C . . 113.9(6) ?
C10C C1C H1CA . . 108.8 ?
C10C C1C H1CB . . 108.8 ?
C1C C2C H2CA . . 109.3 ?
C1C C2C H2CB . . 109.3 ?
C1C C2C C3C . . 111.4(6) ?
H2CA C2C H2CB . . 108.0 ?
C3C C2C H2CA . . 109.3 ?
C3C C2C H2CB . . 109.3 ?
O3C C3C C2C . . 111.1(7) ?
O3C C3C H3CA . . 107.9 ?
O3C C3C C4C . . 109.2(6) ?
C2C C3C H3CA . . 107.9 ?
C4C C3C C2C . . 112.8(6) ?
C4C C3C H3CA . . 107.9 ?
C3C C4C C5C . . 108.9(6) ?
C3C C4C C24C . . 110.9(6) ?
C23C C4C C3C . . 107.8(6) ?
C23C C4C C5C . . 109.0(6) ?
C23C C4C C24C . . 107.2(7) ?
C24C C4C C5C . . 113.0(6) ?
C4C C5C H5C . . 104.6 ?
C4C C5C C10C . . 116.3(6) ?
C6C C5C C4C . . 114.1(6) ?
C6C C5C H5C . . 104.6 ?
C6C C5C C10C . . 111.2(6) ?
C10C C5C H5C . . 104.6 ?
C5C C6C H6CA . . 109.3 ?
C5C C6C H6CB . . 109.3 ?
H6CA C6C H6CB . . 107.9 ?
C7C C6C C5C . . 111.8(6) ?
C7C C6C H6CA . . 109.3 ?
C7C C6C H6CB . . 109.3 ?
C6C C7C H7CA . . 108.7 ?
C6C C7C H7CB . . 108.7 ?
C6C C7C C8C . . 114.0(6) ?
H7CA C7C H7CB . . 107.6 ?
C8C C7C H7CA . . 108.7 ?
C8C C7C H7CB . . 108.7 ?
C7C C8C C9C . . 110.1(6) ?
C7C C8C C14C . . 109.6(6) ?
C7C C8C C26C . . 105.7(6) ?
C9C C8C C14C . . 106.4(6) ?
C26C C8C C9C . . 111.7(6) ?
C26C C8C C14C . . 113.5(6) ?
C8C C9C H9C . . 105.7 ?
C10C C9C C8C . . 116.3(6) ?
C10C C9C H9C . . 105.7 ?
C11C C9C C8C . . 109.0(6) ?
C11C C9C H9C . . 105.7 ?
C11C C9C C10C . . 113.7(6) ?
C1C C10C C5C . . 106.6(5) ?
C1C C10C C9C . . 108.8(6) ?
C1C C10C C25C . . 107.4(6) ?
C9C C10C C5C . . 106.2(5) ?
C25C C10C C5C . . 115.0(6) ?
C25C C10C C9C . . 112.5(6) ?
C9C C11C H11G . . 108.6 ?
C9C C11C H11H . . 108.6 ?
H11G C11C H11H . . 107.5 ?
C12C C11C C9C . . 114.9(6) ?
C12C C11C H11G . . 108.6 ?
C12C C11C H11H . . 108.6 ?
F1C C12C C11C . . 108.4(6) ?
F1C C12C H12C . . 108.5 ?
F1C C12C C13C . . 106.3(6) ?
C11C C12C H12C . . 108.5 ?
C11C C12C C13C . . 116.5(6) ?
C13C C12C H12C . . 108.5 ?
O1C C13C C12C . . 105.0(6) ?
O1C C13C C14C . . 107.1(6) ?
O1C C13C C18C . . 98.6(6) ?
C12C C13C C14C . . 113.1(6) ?
C12C C13C C18C . . 113.5(6) ?
C18C C13C C14C . . 117.4(6) ?
C13C C14C C8C . . 110.6(6) ?
C13C C14C C15C . . 108.2(6) ?
C15C C14C C8C . . 110.7(6) ?
C27C C14C C8C . . 111.7(6) ?
C27C C14C C13C . . 108.9(6) ?
C27C C14C C15C . . 106.6(6) ?
C14C C15C H15G . . 108.6 ?
C14C C15C H15H . . 108.6 ?
H15G C15C H15H . . 107.6 ?
C16C C15C C14C . . 114.5(6) ?
C16C C15C H15G . . 108.6 ?
C16C C15C H15H . . 108.6 ?
C15C C16C H16G . . 109.2 ?
C15C C16C H16H . . 109.2 ?
C15C C16C C17C . . 111.9(6) ?
H16G C16C H16H . . 107.9 ?
C17C C16C H16G . . 109.2 ?
C17C C16C H16H . . 109.2 ?
C18C C17C C16C . . 108.8(6) ?
C22C C17C C16C . . 112.3(7) ?
C22C C17C C18C . . 112.4(7) ?
C22C C17C C28C . . 115.4(6) ?
C28C C17C C16C . . 108.2(7) ?
C28C C17C C18C . . 98.9(6) ?
C13C C18C H18C . . 104.6 ?
C17C C18C C13C . . 99.6(6) ?
C17C C18C H18C . . 104.6 ?
C17C C18C C19C . . 113.3(6) ?
C19C C18C C13C . . 128.0(6) ?
C19C C18C H18C . . 104.6 ?
C18C C19C H19G . . 109.7 ?
C18C C19C H19H . . 109.7 ?
C18C C19C C20C . . 110.0(6) ?
H19G C19C H19H . . 108.2 ?
C20C C19C H19G . . 109.7 ?
C20C C19C H19H . . 109.7 ?
C19C C20C C29C . . 111.3(6) ?
C21C C20C C19C . . 110.2(6) ?
C21C C20C C29C . . 108.3(6) ?
C30C C20C C19C . . 109.2(6) ?
C30C C20C C21C . . 109.7(7) ?
C30C C20C C29C . . 108.1(7) ?
C20C C21C H21G . . 108.7 ?
C20C C21C H21H . . 108.7 ?
H21G C21C H21H . . 107.6 ?
C22C C21C C20C . . 114.3(7) ?
C22C C21C H21G . . 108.7 ?
C22C C21C H21H . . 108.7 ?
C17C C22C C21C . . 110.7(6) ?
C17C C22C H22G . . 109.5 ?
C17C C22C H22H . . 109.5 ?
C21C C22C H22G . . 109.5 ?
C21C C22C H22H . . 109.5 ?
H22G C22C H22H . . 108.1 ?
C4C C23C H23J . . 109.5 ?
C4C C23C H23K . . 109.5 ?
C4C C23C H23L . . 109.5 ?
H23J C23C H23K . . 109.5 ?
H23J C23C H23L . . 109.5 ?
H23K C23C H23L . . 109.5 ?
C4C C24C H24J . . 109.5 ?
C4C C24C H24K . . 109.5 ?
C4C C24C H24L . . 109.5 ?
H24J C24C H24K . . 109.5 ?
H24J C24C H24L . . 109.5 ?
H24K C24C H24L . . 109.5 ?
C10C C25C H25J . . 109.5 ?
C10C C25C H25K . . 109.5 ?
C10C C25C H25L . . 109.5 ?
H25J C25C H25K . . 109.5 ?
H25J C25C H25L . . 109.5 ?
H25K C25C H25L . . 109.5 ?
C8C C26C H26J . . 109.5 ?
C8C C26C H26K . . 109.5 ?
C8C C26C H26L . . 109.5 ?
H26J C26C H26K . . 109.5 ?
H26J C26C H26L . . 109.5 ?
H26K C26C H26L . . 109.5 ?
C14C C27C H27J . . 109.5 ?
C14C C27C H27K . . 109.5 ?
C14C C27C H27L . . 109.5 ?
H27J C27C H27K . . 109.5 ?
H27J C27C H27L . . 109.5 ?
H27K C27C H27L . . 109.5 ?
O1C C28C C17C . . 108.9(6) ?
O2C C28C O1C . . 121.8(8) ?
O2C C28C C17C . . 129.3(8) ?
C20C C29C H29J . . 109.5 ?
C20C C29C H29K . . 109.5 ?
C20C C29C H29L . . 109.5 ?
H29J C29C H29K . . 109.5 ?
H29J C29C H29L . . 109.5 ?
H29K C29C H29L . . 109.5 ?
C20C C30C H30J . . 109.5 ?
C20C C30C H30K . . 109.5 ?
C20C C30C H30L . . 109.5 ?
H30J C30C H30K . . 109.5 ?
H30J C30C H30L . . 109.5 ?
H30K C30C H30L . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O13 H13 . 0.8196 ?
O13 C121 . 1.406(11) ?
C121 H12E . 0.9800 ?
C121 H12F . 0.9800 ?
C121 H12G . 0.9800 ?
O14 H14 . 0.8198 ?
O14 C122 . 1.413(11) ?
C122 H12H . 0.9800 ?
C122 H12I . 0.9800 ?
C122 H12J . 0.9800 ?
F1A C12A . 1.437(9) ?
O1A C13A . 1.470(9) ?
O1A C28A . 1.384(9) ?
O2A C28A . 1.204(10) ?
O3A H3A . 0.8194 ?
O3A C3A . 1.410(10) ?
C1A H1AA . 0.9900 ?
C1A H1AB . 0.9900 ?
C1A C2A . 1.513(11) ?
C1A C10A . 1.551(10) ?
C2A H2AA . 0.9900 ?
C2A H2AB . 0.9900 ?
C2A C3A . 1.519(11) ?
C3A H3AA . 1.0000 ?
C3A C4A . 1.562(11) ?
C4A C5A . 1.540(11) ?
C4A C23A . 1.538(12) ?
C4A C24A . 1.536(12) ?
C5A H5A . 1.0000 ?
C5A C6A . 1.542(10) ?
C5A C10A . 1.549(10) ?
C6A H6AA . 0.9900 ?
C6A H6AB . 0.9900 ?
C6A C7A . 1.514(12) ?
C7A H7AA . 0.9900 ?
C7A H7AB . 0.9900 ?
C7A C8A . 1.533(10) ?
C8A C9A . 1.565(9) ?
C8A C14A . 1.599(11) ?
C8A C26A . 1.548(11) ?
C9A H9A . 1.0000 ?
C9A C10A . 1.556(11) ?
C9A C11A . 1.526(10) ?
C10A C25A . 1.556(11) ?
C11A H11A . 0.9900 ?
C11A H11B . 0.9900 ?
C11A C12A . 1.501(11) ?
C12A H12A . 1.0000 ?
C12A C13A . 1.540(9) ?
C13A C14A . 1.561(10) ?
C13A C18A . 1.554(11) ?
C14A C15A . 1.549(9) ?
C14A C27A . 1.570(12) ?
C15A H15A . 0.9900 ?
C15A H15B . 0.9900 ?
C15A C16A . 1.520(11) ?
C16A H16A . 0.9900 ?
C16A H16B . 0.9900 ?
C16A C17A . 1.540(10) ?
C17A C18A . 1.519(10) ?
C17A C22A . 1.513(11) ?
C17A C28A . 1.527(12) ?
C18A H18A . 1.0000 ?
C18A C19A . 1.542(12) ?
C19A H19A . 0.9900 ?
C19A H19B . 0.9900 ?
C19A C20A . 1.544(12) ?
C20A C21A . 1.534(12) ?
C20A C29A . 1.540(12) ?
C20A C30A . 1.547(13) ?
C21A H21A . 0.9900 ?
C21A H21B . 0.9900 ?
C21A C22A . 1.536(12) ?
C22A H22A . 0.9900 ?
C22A H22B . 0.9900 ?
C23A H23A . 0.9800 ?
C23A H23B . 0.9800 ?
C23A H23C . 0.9800 ?
C24A H24A . 0.9800 ?
C24A H24B . 0.9800 ?
C24A H24C . 0.9800 ?
C25A H25A . 0.9800 ?
C25A H25B . 0.9800 ?
C25A H25C . 0.9800 ?
C26A H26A . 0.9800 ?
C26A H26B . 0.9800 ?
C26A H26C . 0.9800 ?
C27A H27A . 0.9800 ?
C27A H27B . 0.9800 ?
C27A H27C . 0.9800 ?
C29A H29A . 0.9800 ?
C29A H29B . 0.9800 ?
C29A H29C . 0.9800 ?
C30A H30A . 0.9800 ?
C30A H30B . 0.9800 ?
C30A H30C . 0.9800 ?
F1D C12D . 1.438(9) ?
O1D C13D . 1.495(9) ?
O1D C28D . 1.359(10) ?
O2D C28D . 1.217(10) ?
O3D H3D . 0.8200 ?
O3D C3D . 1.417(10) ?
C1D H1DA . 0.9900 ?
C1D H1DB . 0.9900 ?
C1D C2D . 1.524(12) ?
C1D C10D . 1.566(10) ?
C2D H2DA . 0.9900 ?
C2D H2DB . 0.9900 ?
C2D C3D . 1.507(11) ?
C3D H3DA . 1.0000 ?
C3D C4D . 1.550(12) ?
C4D C5D . 1.539(12) ?
C4D C23D . 1.543(12) ?
C4D C24D . 1.545(12) ?
C5D H5D . 1.0000 ?
C5D C6D . 1.534(11) ?
C5D C10D . 1.551(10) ?
C6D H6DA . 0.9900 ?
C6D H6DB . 0.9900 ?
C6D C7D . 1.514(11) ?
C7D H7DA . 0.9900 ?
C7D H7DB . 0.9900 ?
C7D C8D . 1.537(10) ?
C8D C9D . 1.562(10) ?
C8D C14D . 1.618(10) ?
C8D C26D . 1.554(11) ?
C9D H9D . 1.0000 ?
C9D C10D . 1.558(11) ?
C9D C11D . 1.552(10) ?
C10D C25D . 1.542(11) ?
C11D H11C . 0.9900 ?
C11D H11D . 0.9900 ?
C11D C12D . 1.512(11) ?
C12D H12D . 1.0000 ?
C12D C13D . 1.525(10) ?
C13D C14D . 1.548(9) ?
C13D C18D . 1.547(11) ?
C14D C15D . 1.541(10) ?
C14D C27D . 1.544(12) ?
C15D H15C . 0.9900 ?
C15D H15D . 0.9900 ?
C15D C16D . 1.535(12) ?
C16D H16C . 0.9900 ?
C16D H16D . 0.9900 ?
C16D C17D . 1.547(10) ?
C17D C18D . 1.532(10) ?
C17D C22D . 1.513(12) ?
C17D C28D . 1.524(11) ?
C18D H18D . 1.0000 ?
C18D C19D . 1.533(11) ?
C19D H19C . 0.9900 ?
C19D H19D . 0.9900 ?
C19D C20D . 1.544(11) ?
C20D C21D . 1.531(12) ?
C20D C29D . 1.526(11) ?
C20D C30D . 1.530(12) ?
C21D H21C . 0.9900 ?
C21D H21D . 0.9900 ?
C21D C22D . 1.532(11) ?
C22D H22C . 0.9900 ?
C22D H22D . 0.9900 ?
C23D H23D . 0.9800 ?
C23D H23E . 0.9800 ?
C23D H23F . 0.9800 ?
C24D H24D . 0.9800 ?
C24D H24E . 0.9800 ?
C24D H24F . 0.9800 ?
C25D H25D . 0.9800 ?
C25D H25E . 0.9800 ?
C25D H25F . 0.9800 ?
C26D H26D . 0.9800 ?
C26D H26E . 0.9800 ?
C26D H26F . 0.9800 ?
C27D H27D . 0.9800 ?
C27D H27E . 0.9800 ?
C27D H27F . 0.9800 ?
C29D H29D . 0.9800 ?
C29D H29E . 0.9800 ?
C29D H29F . 0.9800 ?
C30D H30D . 0.9800 ?
C30D H30E . 0.9800 ?
C30D H30F . 0.9800 ?
F1B C12B . 1.409(10) ?
O1B C13B . 1.483(9) ?
O1B C28B . 1.358(11) ?
O2B C28B . 1.218(10) ?
O3B H3B . 0.8198 ?
O3B C3B . 1.414(10) ?
C1B H1BA . 0.9900 ?
C1B H1BB . 0.9900 ?
C1B C2B . 1.503(11) ?
C1B C10B . 1.547(10) ?
C2B H2BA . 0.9900 ?
C2B H2BB . 0.9900 ?
C2B C3B . 1.537(11) ?
C3B H3BA . 1.0000 ?
C3B C4B . 1.527(10) ?
C4B C5B . 1.549(11) ?
C4B C23B . 1.553(11) ?
C4B C24B . 1.549(11) ?
C5B H5B . 1.0000 ?
C5B C6B . 1.528(10) ?
C5B C10B . 1.567(10) ?
C6B H6BA . 0.9900 ?
C6B H6BB . 0.9900 ?
C6B C7B . 1.516(11) ?
C7B H7BA . 0.9900 ?
C7B H7BB . 0.9900 ?
C7B C8B . 1.538(9) ?
C8B C9B . 1.567(10) ?
C8B C14B . 1.597(10) ?
C8B C26B . 1.557(10) ?
C9B H9B . 1.0000 ?
C9B C10B . 1.571(10) ?
C9B C11B . 1.531(11) ?
C10B C25B . 1.556(10) ?
C11B H11E . 0.9900 ?
C11B H11F . 0.9900 ?
C11B C12B . 1.513(12) ?
C12B H12B . 1.0000 ?
C12B C13B . 1.528(11) ?
C13B C14B . 1.551(10) ?
C13B C18B . 1.554(11) ?
C14B C15B . 1.557(10) ?
C14B C27B . 1.561(10) ?
C15B H15E . 0.9900 ?
C15B H15F . 0.9900 ?
C15B C16B . 1.520(11) ?
C16B H16E . 0.9900 ?
C16B H16F . 0.9900 ?
C16B C17B . 1.560(11) ?
C17B C18B . 1.544(10) ?
C17B C22B . 1.498(12) ?
C17B C28B . 1.507(11) ?
C18B H18B . 1.0000 ?
C18B C19B . 1.532(10) ?
C19B H19E . 0.9900 ?
C19B H19F . 0.9900 ?
C19B C20B . 1.557(11) ?
C20B C21B . 1.555(11) ?
C20B C29B . 1.537(11) ?
C20B C30B . 1.527(11) ?
C21B H21E . 0.9900 ?
C21B H21F . 0.9900 ?
C21B C22B . 1.520(12) ?
C22B H22E . 0.9900 ?
C22B H22F . 0.9900 ?
C23B H23G . 0.9800 ?
C23B H23H . 0.9800 ?
C23B H23I . 0.9800 ?
C24B H24G . 0.9800 ?
C24B H24H . 0.9800 ?
C24B H24I . 0.9800 ?
C25B H25G . 0.9800 ?
C25B H25H . 0.9800 ?
C25B H25I . 0.9800 ?
C26B H26G . 0.9800 ?
C26B H26H . 0.9800 ?
C26B H26I . 0.9800 ?
C27B H27G . 0.9800 ?
C27B H27H . 0.9800 ?
C27B H27I . 0.9800 ?
C29B H29G . 0.9800 ?
C29B H29H . 0.9800 ?
C29B H29I . 0.9800 ?
C30B H30G . 0.9800 ?
C30B H30H . 0.9800 ?
C30B H30I . 0.9800 ?
F1C C12C . 1.393(9) ?
O1C C13C . 1.488(9) ?
O1C C28C . 1.364(10) ?
O2C C28C . 1.210(10) ?
O3C H3C . 0.8203 ?
O3C C3C . 1.417(10) ?
C1C H1CA . 0.9900 ?
C1C H1CB . 0.9900 ?
C1C C2C . 1.518(11) ?
C1C C10C . 1.544(10) ?
C2C H2CA . 0.9900 ?
C2C H2CB . 0.9900 ?
C2C C3C . 1.543(10) ?
C3C H3CA . 1.0000 ?
C3C C4C . 1.538(11) ?
C4C C5C . 1.554(11) ?
C4C C23C . 1.536(11) ?
C4C C24C . 1.552(11) ?
C5C H5C . 1.0000 ?
C5C C6C . 1.521(10) ?
C5C C10C . 1.577(9) ?
C6C H6CA . 0.9900 ?
C6C H6CB . 0.9900 ?
C6C C7C . 1.513(11) ?
C7C H7CA . 0.9900 ?
C7C H7CB . 0.9900 ?
C7C C8C . 1.538(9) ?
C8C C9C . 1.574(10) ?
C8C C14C . 1.615(10) ?
C8C C26C . 1.551(10) ?
C9C H9C . 1.0000 ?
C9C C10C . 1.571(11) ?
C9C C11C . 1.532(9) ?
C10C C25C . 1.549(10) ?
C11C H11G . 0.9900 ?
C11C H11H . 0.9900 ?
C11C C12C . 1.493(12) ?
C12C H12C . 1.0000 ?
C12C C13C . 1.535(10) ?
C13C C14C . 1.549(9) ?
C13C C18C . 1.548(11) ?
C14C C15C . 1.556(10) ?
C14C C27C . 1.545(9) ?
C15C H15G . 0.9900 ?
C15C H15H . 0.9900 ?
C15C C16C . 1.504(11) ?
C16C H16G . 0.9900 ?
C16C H16H . 0.9900 ?
C16C C17C . 1.576(10) ?
C17C C18C . 1.525(11) ?
C17C C22C . 1.518(11) ?
C17C C28C . 1.521(11) ?
C18C H18C . 1.0000 ?
C18C C19C . 1.534(10) ?
C19C H19G . 0.9900 ?
C19C H19H . 0.9900 ?
C19C C20C . 1.538(11) ?
C20C C21C . 1.535(11) ?
C20C C29C . 1.557(10) ?
C20C C30C . 1.518(10) ?
C21C H21G . 0.9900 ?
C21C H21H . 0.9900 ?
C21C C22C . 1.524(11) ?
C22C H22G . 0.9900 ?
C22C H22H . 0.9900 ?
C23C H23J . 0.9800 ?
C23C H23K . 0.9800 ?
C23C H23L . 0.9800 ?
C24C H24J . 0.9800 ?
C24C H24K . 0.9800 ?
C24C H24L . 0.9800 ?
C25C H25J . 0.9800 ?
C25C H25K . 0.9800 ?
C25C H25L . 0.9800 ?
C26C H26J . 0.9800 ?
C26C H26K . 0.9800 ?
C26C H26L . 0.9800 ?
C27C H27J . 0.9800 ?
C27C H27K . 0.9800 ?
C27C H27L . 0.9800 ?
C29C H29J . 0.9800 ?
C29C H29K . 0.9800 ?
C29C H29L . 0.9800 ?
C30C H30J . 0.9800 ?
C30C H30K . 0.9800 ?
C30C H30L . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O13 H13 O3A . 0.82 1.93 2.720(8) 160.7 yes
O14 H14 O3D 1_645 0.82 1.94 2.714(9) 157.3 yes
O3A H3A O3C 2_656 0.82 2.03 2.819(8) 163.1 yes
O3D H3D O3B 2 0.82 2.01 2.816(8) 165.8 yes
O3B H3B O14 2_645 0.82 2.01 2.715(8) 144.3 yes
O3C H3C O13 2_656 0.82 2.07 2.708(9) 135.0 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1A C12A C13A O1A . . . . 162.2(6) ?
F1A C12A C13A C14A . . . . -81.1(8) ?
F1A C12A C13A C18A . . . . 56.5(8) ?
O1A C13A C14A C8A . . . . 67.9(7) ?
O1A C13A C14A C15A . . . . -54.4(7) ?
O1A C13A C14A C27A . . . . -170.8(5) ?
O1A C13A C18A C17A . . . . 47.2(6) ?
O1A C13A C18A C19A . . . . 174.2(7) ?
O3A C3A C4A C5A . . . . -179.9(6) ?
O3A C3A C4A C23A . . . . 62.4(8) ?
O3A C3A C4A C24A . . . . -52.7(9) ?
C1A C2A C3A O3A . . . . -175.0(6) ?
C1A C2A C3A C4A . . . . 57.8(9) ?
C2A C1A C10A C5A . . . . 51.6(8) ?
C2A C1A C10A C9A . . . . 167.6(6) ?
C2A C1A C10A C25A . . . . -71.6(8) ?
C2A C3A C4A C5A . . . . -52.3(8) ?
C2A C3A C4A C23A . . . . -170.0(7) ?
C2A C3A C4A C24A . . . . 74.9(9) ?
C3A C4A C5A C6A . . . . -175.7(7) ?
C3A C4A C5A C10A . . . . 52.2(9) ?
C4A C5A C6A C7A . . . . 162.3(7) ?
C4A C5A C10A C1A . . . . -51.6(9) ?
C4A C5A C10A C9A . . . . -168.4(6) ?
C4A C5A C10A C25A . . . . 67.0(8) ?
C5A C6A C7A C8A . . . . 54.2(9) ?
C6A C5A C10A C1A . . . . 174.9(6) ?
C6A C5A C10A C9A . . . . 58.1(8) ?
C6A C5A C10A C25A . . . . -66.5(8) ?
C6A C7A C8A C9A . . . . -43.3(9) ?
C6A C7A C8A C14A . . . . -162.3(7) ?
C6A C7A C8A C26A . . . . 75.7(8) ?
C7A C8A C9A C10A . . . . 43.1(9) ?
C7A C8A C9A C11A . . . . 177.2(7) ?
C7A C8A C14A C13A . . . . 179.5(6) ?
C7A C8A C14A C15A . . . . -59.8(8) ?
C7A C8A C14A C27A . . . . 60.0(8) ?
C8A C9A C10A C1A . . . . -166.7(6) ?
C8A C9A C10A C5A . . . . -50.7(8) ?
C8A C9A C10A C25A . . . . 75.4(8) ?
C8A C9A C11A C12A . . . . 54.8(8) ?
C8A C14A C15A C16A . . . . -162.0(7) ?
C9A C8A C14A C13A . . . . 58.3(7) ?
C9A C8A C14A C15A . . . . 179.0(6) ?
C9A C8A C14A C27A . . . . -61.1(7) ?
C9A C11A C12A F1A . . . . 76.5(7) ?
C9A C11A C12A C13A . . . . -41.2(9) ?
C10A C1A C2A C3A . . . . -57.9(9) ?
C10A C5A C6A C7A . . . . -62.0(9) ?
C10A C9A C11A C12A . . . . -169.7(6) ?
C11A C9A C10A C1A . . . . 61.3(8) ?
C11A C9A C10A C5A . . . . 177.3(6) ?
C11A C9A C10A C25A . . . . -56.6(8) ?
C11A C12A C13A O1A . . . . -79.9(8) ?
C11A C12A C13A C14A . . . . 36.8(9) ?
C11A C12A C13A C18A . . . . 174.4(6) ?
C12A C13A C14A C8A . . . . -46.2(8) ?
C12A C13A C14A C15A . . . . -168.5(6) ?
C12A C13A C14A C27A . . . . 75.1(8) ?
C12A C13A C18A C17A . . . . 155.5(6) ?
C12A C13A C18A C19A . . . . -77.5(9) ?
C13A O1A C28A O2A . . . . -176.9(8) ?
C13A O1A C28A C17A . . . . 4.7(8) ?
C13A C14A C15A C16A . . . . -39.8(9) ?
C13A C18A C19A C20A . . . . -179.4(6) ?
C14A C8A C9A C10A . . . . 163.8(6) ?
C14A C8A C9A C11A . . . . -62.1(8) ?
C14A C13A C18A C17A . . . . -67.5(8) ?
C14A C13A C18A C19A . . . . 59.5(9) ?
C14A C15A C16A C17A . . . . 44.7(9) ?
C15A C16A C17A C18A . . . . -60.8(9) ?
C15A C16A C17A C22A . . . . 172.8(6) ?
C15A C16A C17A C28A . . . . 45.6(8) ?
C16A C17A C18A C13A . . . . 66.2(8) ?
C16A C17A C18A C19A . . . . -70.3(8) ?
C16A C17A C22A C21A . . . . 71.0(8) ?
C16A C17A C28A O1A . . . . -88.5(7) ?
C16A C17A C28A O2A . . . . 93.2(11) ?
C17A C18A C19A C20A . . . . -57.3(8) ?
C18A C13A C14A C8A . . . . 177.5(6) ?
C18A C13A C14A C15A . . . . 55.2(8) ?
C18A C13A C14A C27A . . . . -61.2(8) ?
C18A C17A C22A C21A . . . . -55.1(9) ?
C18A C17A C28A O1A . . . . 25.9(8) ?
C18A C17A C28A O2A . . . . -152.4(10) ?
C18A C19A C20A C21A . . . . 54.2(9) ?
C18A C19A C20A C29A . . . . -68.7(9) ?
C18A C19A C20A C30A . . . . 172.2(7) ?
C19A C20A C21A C22A . . . . -54.1(10) ?
C20A C21A C22A C17A . . . . 54.4(9) ?
C22A C17A C18A C13A . . . . -165.5(6) ?
C22A C17A C18A C19A . . . . 58.1(9) ?
C22A C17A C28A O1A . . . . 144.5(6) ?
C22A C17A C28A O2A . . . . -33.8(13) ?
C23A C4A C5A C6A . . . . -60.2(9) ?
C23A C4A C5A C10A . . . . 167.7(7) ?
C24A C4A C5A C6A . . . . 60.1(9) ?
C24A C4A C5A C10A . . . . -72.0(9) ?
C26A C8A C9A C10A . . . . -72.9(8) ?
C26A C8A C9A C11A . . . . 61.2(8) ?
C26A C8A C14A C13A . . . . -63.2(7) ?
C26A C8A C14A C15A . . . . 57.5(8) ?
C26A C8A C14A C27A . . . . 177.4(6) ?
C27A C14A C15A C16A . . . . 76.4(8) ?
C28A O1A C13A C12A . . . . -149.1(6) ?
C28A O1A C13A C14A . . . . 88.9(7) ?
C28A O1A C13A C18A . . . . -32.4(7) ?
C28A C17A C18A C13A . . . . -44.2(7) ?
C28A C17A C18A C19A . . . . 179.4(6) ?
C28A C17A C22A C21A . . . . -166.9(7) ?
C29A C20A C21A C22A . . . . 69.3(9) ?
C30A C20A C21A C22A . . . . -171.8(7) ?
F1D C12D C13D O1D . . . . 161.7(5) ?
F1D C12D C13D C14D . . . . -81.3(8) ?
F1D C12D C13D C18D . . . . 56.7(8) ?
O1D C13D C14D C8D . . . . 68.0(7) ?
O1D C13D C14D C15D . . . . -53.6(8) ?
O1D C13D C14D C27D . . . . -170.5(6) ?
O1D C13D C18D C17D . . . . 46.1(6) ?
O1D C13D C18D C19D . . . . 172.4(6) ?
O3D C3D C4D C5D . . . . 179.0(6) ?
O3D C3D C4D C23D . . . . 62.1(8) ?
O3D C3D C4D C24D . . . . -53.6(9) ?
C1D C2D C3D O3D . . . . -174.5(6) ?
C1D C2D C3D C4D . . . . 57.0(9) ?
C2D C1D C10D C5D . . . . 51.5(8) ?
C2D C1D C10D C9D . . . . 166.9(6) ?
C2D C1D C10D C25D . . . . -72.6(8) ?
C2D C3D C4D C5D . . . . -52.6(8) ?
C2D C3D C4D C23D . . . . -169.6(7) ?
C2D C3D C4D C24D . . . . 74.8(9) ?
C3D C4D C5D C6D . . . . -176.3(7) ?
C3D C4D C5D C10D . . . . 52.4(8) ?
C4D C5D C6D C7D . . . . 162.2(6) ?
C4D C5D C10D C1D . . . . -52.0(9) ?
C4D C5D C10D C9D . . . . -168.0(6) ?
C4D C5D C10D C25D . . . . 66.7(9) ?
C5D C6D C7D C8D . . . . 54.4(9) ?
C6D C5D C10D C1D . . . . 174.8(6) ?
C6D C5D C10D C9D . . . . 58.8(8) ?
C6D C5D C10D C25D . . . . -66.5(9) ?
C6D C7D C8D C9D . . . . -42.7(9) ?
C6D C7D C8D C14D . . . . -161.2(6) ?
C6D C7D C8D C26D . . . . 76.6(8) ?
C7D C8D C9D C10D . . . . 42.9(9) ?
C7D C8D C9D C11D . . . . 176.6(6) ?
C7D C8D C14D C13D . . . . 179.3(6) ?
C7D C8D C14D C15D . . . . -60.3(8) ?
C7D C8D C14D C27D . . . . 58.6(8) ?
C8D C9D C10D C1D . . . . -166.7(6) ?
C8D C9D C10D C5D . . . . -50.7(8) ?
C8D C9D C10D C25D . . . . 76.3(8) ?
C8D C9D C11D C12D . . . . 55.9(8) ?
C8D C14D C15D C16D . . . . -160.9(7) ?
C9D C8D C14D C13D . . . . 58.1(8) ?
C9D C8D C14D C15D . . . . 178.5(6) ?
C9D C8D C14D C27D . . . . -62.6(7) ?
C9D C11D C12D F1D . . . . 76.8(7) ?
C9D C11D C12D C13D . . . . -42.0(10) ?
C10D C1D C2D C3D . . . . -56.5(9) ?
C10D C5D C6D C7D . . . . -63.2(9) ?
C10D C9D C11D C12D . . . . -168.7(6) ?
C11D C9D C10D C1D . . . . 61.4(8) ?
C11D C9D C10D C5D . . . . 177.3(6) ?
C11D C9D C10D C25D . . . . -55.6(8) ?
C11D C12D C13D O1D . . . . -78.7(8) ?
C11D C12D C13D C14D . . . . 38.3(10) ?
C11D C12D C13D C18D . . . . 176.3(7) ?
C12D C13D C14D C8D . . . . -46.2(9) ?
C12D C13D C14D C15D . . . . -167.8(7) ?
C12D C13D C14D C27D . . . . 75.3(8) ?
C12D C13D C18D C17D . . . . 153.7(6) ?
C12D C13D C18D C19D . . . . -79.9(9) ?
C13D O1D C28D O2D . . . . -174.1(7) ?
C13D O1D C28D C17D . . . . 4.8(8) ?
C13D C14D C15D C16D . . . . -39.4(9) ?
C13D C18D C19D C20D . . . . -179.0(6) ?
C14D C8D C9D C10D . . . . 163.2(6) ?
C14D C8D C9D C11D . . . . -63.1(8) ?
C14D C13D C18D C17D . . . . -68.2(8) ?
C14D C13D C18D C19D . . . . 58.1(9) ?
C14D C15D C16D C17D . . . . 43.4(10) ?
C15D C16D C17D C18D . . . . -59.1(9) ?
C15D C16D C17D C22D . . . . 174.7(6) ?
C15D C16D C17D C28D . . . . 46.7(8) ?
C16D C17D C18D C13D . . . . 66.5(7) ?
C16D C17D C18D C19D . . . . -68.9(8) ?
C16D C17D C22D C21D . . . . 70.1(8) ?
C16D C17D C28D O1D . . . . -88.9(7) ?
C16D C17D C28D O2D . . . . 89.9(10) ?
C17D C18D C19D C20D . . . . -57.4(8) ?
C18D C13D C14D C8D . . . . 176.9(6) ?
C18D C13D C14D C15D . . . . 55.3(8) ?
C18D C13D C14D C27D . . . . -61.6(8) ?
C18D C17D C22D C21D . . . . -55.7(8) ?
C18D C17D C28D O1D . . . . 25.0(7) ?
C18D C17D C28D O2D . . . . -156.2(8) ?
C18D C19D C20D C21D . . . . 52.9(8) ?
C18D C19D C20D C29D . . . . -71.7(8) ?
C18D C19D C20D C30D . . . . 170.8(7) ?
C19D C20D C21D C22D . . . . -52.3(9) ?
C20D C21D C22D C17D . . . . 53.5(9) ?
C22D C17D C18D C13D . . . . -165.0(6) ?
C22D C17D C18D C19D . . . . 59.6(8) ?
C22D C17D C28D O1D . . . . 143.3(6) ?
C22D C17D C28D O2D . . . . -37.9(12) ?
C23D C4D C5D C6D . . . . -61.0(9) ?
C23D C4D C5D C10D . . . . 167.7(7) ?
C24D C4D C5D C6D . . . . 58.5(9) ?
C24D C4D C5D C10D . . . . -72.8(9) ?
C26D C8D C9D C10D . . . . -74.0(8) ?
C26D C8D C9D C11D . . . . 59.7(8) ?
C26D C8D C14D C13D . . . . -62.9(8) ?
C26D C8D C14D C15D . . . . 57.5(8) ?
C26D C8D C14D C27D . . . . 176.4(6) ?
C27D C14D C15D C16D . . . . 78.5(8) ?
C28D O1D C13D C12D . . . . -148.4(6) ?
C28D O1D C13D C14D . . . . 88.7(7) ?
C28D O1D C13D C18D . . . . -32.1(7) ?
C28D C17D C18D C13D . . . . -43.3(7) ?
C28D C17D C18D C19D . . . . -178.7(6) ?
C28D C17D C22D C21D . . . . -167.2(7) ?
C29D C20D C21D C22D . . . . 72.3(9) ?
C30D C20D C21D C22D . . . . -169.9(7) ?
F1B C12B C13B O1B . . . . 164.5(6) ?
F1B C12B C13B C14B . . . . -78.7(8) ?
F1B C12B C13B C18B . . . . 58.7(8) ?
O1B C13B C14B C8B . . . . 66.1(7) ?
O1B C13B C14B C15B . . . . -55.9(7) ?
O1B C13B C14B C27B . . . . -171.2(6) ?
O1B C13B C18B C17B . . . . 47.7(6) ?
O1B C13B C18B C19B . . . . 175.3(7) ?
O3B C3B C4B C5B . . . . -177.0(6) ?
O3B C3B C4B C23B . . . . 66.4(8) ?
O3B C3B C4B C24B . . . . -50.5(8) ?
C1B C2B C3B O3B . . . . 178.5(6) ?
C1B C2B C3B C4B . . . . 54.3(9) ?
C2B C1B C10B C5B . . . . 53.6(8) ?
C2B C1B C10B C9B . . . . 169.2(6) ?
C2B C1B C10B C25B . . . . -69.7(8) ?
C2B C3B C4B C5B . . . . -51.5(8) ?
C2B C3B C4B C23B . . . . -168.1(7) ?
C2B C3B C4B C24B . . . . 75.0(8) ?
C3B C4B C5B C6B . . . . -175.8(6) ?
C3B C4B C5B C10B . . . . 53.9(8) ?
C4B C5B C6B C7B . . . . 165.3(6) ?
C4B C5B C10B C1B . . . . -53.6(7) ?
C4B C5B C10B C9B . . . . -170.3(6) ?
C4B C5B C10B C25B . . . . 64.8(8) ?
C5B C6B C7B C8B . . . . 56.5(8) ?
C6B C5B C10B C1B . . . . 174.5(6) ?
C6B C5B C10B C9B . . . . 57.8(7) ?
C6B C5B C10B C25B . . . . -67.0(8) ?
C6B C7B C8B C9B . . . . -47.4(8) ?
C6B C7B C8B C14B . . . . -165.5(6) ?
C6B C7B C8B C26B . . . . 72.3(8) ?
C7B C8B C9B C10B . . . . 46.8(8) ?
C7B C8B C9B C11B . . . . 178.6(6) ?
C7B C8B C14B C13B . . . . 179.8(6) ?
C7B C8B C14B C15B . . . . -60.2(8) ?
C7B C8B C14B C27B . . . . 58.7(7) ?
C8B C9B C10B C1B . . . . -167.0(6) ?
C8B C9B C10B C5B . . . . -52.0(8) ?
C8B C9B C10B C25B . . . . 74.7(8) ?
C8B C9B C11B C12B . . . . 54.1(9) ?
C8B C14B C15B C16B . . . . -161.7(6) ?
C9B C8B C14B C13B . . . . 59.8(7) ?
C9B C8B C14B C15B . . . . 179.9(6) ?
C9B C8B C14B C27B . . . . -61.3(7) ?
C9B C11B C12B F1B . . . . 76.2(8) ?
C9B C11B C12B C13B . . . . -43.1(10) ?
C10B C1B C2B C3B . . . . -56.4(8) ?
C10B C5B C6B C7B . . . . -61.8(8) ?
C10B C9B C11B C12B . . . . -173.0(7) ?
C11B C9B C10B C1B . . . . 63.0(8) ?
C11B C9B C10B C5B . . . . 178.0(6) ?
C11B C9B C10B C25B . . . . -55.3(8) ?
C11B C12B C13B O1B . . . . -76.2(8) ?
C11B C12B C13B C14B . . . . 40.7(10) ?
C11B C12B C13B C18B . . . . 178.0(7) ?
C12B C13B C14B C8B . . . . -49.4(8) ?
C12B C13B C14B C15B . . . . -171.4(6) ?
C12B C13B C14B C27B . . . . 73.2(8) ?
C12B C13B C18B C17B . . . . 157.6(6) ?
C12B C13B C18B C19B . . . . -74.8(9) ?
C13B O1B C28B O2B . . . . -175.1(8) ?
C13B O1B C28B C17B . . . . 4.2(9) ?
C13B C14B C15B C16B . . . . -39.8(8) ?
C13B C18B C19B C20B . . . . -179.1(7) ?
C14B C8B C9B C10B . . . . 166.6(6) ?
C14B C8B C9B C11B . . . . -61.7(7) ?
C14B C13B C18B C17B . . . . -67.1(8) ?
C14B C13B C18B C19B . . . . 60.5(10) ?
C14B C15B C16B C17B . . . . 47.3(9) ?
C15B C16B C17B C18B . . . . -63.5(8) ?
C15B C16B C17B C22B . . . . 170.6(6) ?
C15B C16B C17B C28B . . . . 41.6(9) ?
C16B C17B C18B C13B . . . . 66.8(7) ?
C16B C17B C18B C19B . . . . -70.7(8) ?
C16B C17B C22B C21B . . . . 72.2(9) ?
C16B C17B C28B O1B . . . . -86.3(8) ?
C16B C17B C28B O2B . . . . 92.9(11) ?
C17B C18B C19B C20B . . . . -56.6(8) ?
C18B C13B C14B C8B . . . . 175.9(6) ?
C18B C13B C14B C15B . . . . 53.9(8) ?
C18B C13B C14B C27B . . . . -61.4(8) ?
C18B C17B C22B C21B . . . . -51.8(9) ?
C18B C17B C28B O1B . . . . 26.5(8) ?
C18B C17B C28B O2B . . . . -154.3(10) ?
C18B C19B C20B C21B . . . . 54.9(8) ?
C18B C19B C20B C29B . . . . -66.2(8) ?
C18B C19B C20B C30B . . . . 173.9(7) ?
C19B C20B C21B C22B . . . . -53.7(9) ?
C20B C21B C22B C17B . . . . 52.1(9) ?
C22B C17B C18B C13B . . . . -166.9(6) ?
C22B C17B C18B C19B . . . . 55.6(8) ?
C22B C17B C28B O1B . . . . 146.3(7) ?
C22B C17B C28B O2B . . . . -34.5(13) ?
C23B C4B C5B C6B . . . . -59.8(8) ?
C23B C4B C5B C10B . . . . 169.9(6) ?
C24B C4B C5B C6B . . . . 59.2(8) ?
C24B C4B C5B C10B . . . . -71.1(8) ?
C26B C8B C9B C10B . . . . -69.7(8) ?
C26B C8B C9B C11B . . . . 62.1(8) ?
C26B C8B C14B C13B . . . . -62.6(8) ?
C26B C8B C14B C15B . . . . 57.5(8) ?
C26B C8B C14B C27B . . . . 176.3(6) ?
C27B C14B C15B C16B . . . . 76.8(8) ?
C28B O1B C13B C12B . . . . -148.7(7) ?
C28B O1B C13B C14B . . . . 90.1(7) ?
C28B O1B C13B C18B . . . . -32.9(7) ?
C28B C17B C18B C13B . . . . -44.7(7) ?
C28B C17B C18B C19B . . . . 177.8(6) ?
C28B C17B C22B C21B . . . . -163.3(7) ?
C29B C20B C21B C22B . . . . 69.3(8) ?
C30B C20B C21B C22B . . . . -172.1(7) ?
F1C C12C C13C O1C . . . . 163.8(6) ?
F1C C12C C13C C14C . . . . -79.7(8) ?
F1C C12C C13C C18C . . . . 57.3(8) ?
O1C C13C C14C C8C . . . . 65.3(7) ?
O1C C13C C14C C15C . . . . -56.1(8) ?
O1C C13C C14C C27C . . . . -171.6(6) ?
O1C C13C C18C C17C . . . . 47.3(6) ?
O1C C13C C18C C19C . . . . 177.2(7) ?
O3C C3C C4C C5C . . . . -175.9(6) ?
O3C C3C C4C C23C . . . . 66.0(8) ?
O3C C3C C4C C24C . . . . -51.1(8) ?
C1C C2C C3C O3C . . . . 178.4(6) ?
C1C C2C C3C C4C . . . . 55.4(9) ?
C2C C1C C10C C5C . . . . 54.2(8) ?
C2C C1C C10C C9C . . . . 168.4(6) ?
C2C C1C C10C C25C . . . . -69.5(7) ?
C2C C3C C4C C5C . . . . -51.9(8) ?
C2C C3C C4C C23C . . . . -170.0(7) ?
C2C C3C C4C C24C . . . . 72.9(8) ?
C3C C4C C5C C6C . . . . -175.3(6) ?
C3C C4C C5C C10C . . . . 53.2(8) ?
C4C C5C C6C C7C . . . . 164.7(6) ?
C4C C5C C10C C1C . . . . -53.4(8) ?
C4C C5C C10C C9C . . . . -169.3(6) ?
C4C C5C C10C C25C . . . . 65.6(8) ?
C5C C6C C7C C8C . . . . 55.9(8) ?
C6C C5C C10C C1C . . . . 173.8(6) ?
C6C C5C C10C C9C . . . . 57.8(7) ?
C6C C5C C10C C25C . . . . -67.3(8) ?
C6C C7C C8C C9C . . . . -47.6(8) ?
C6C C7C C8C C14C . . . . -164.4(6) ?
C6C C7C C8C C26C . . . . 73.1(8) ?
C7C C8C C9C C10C . . . . 48.5(8) ?
C7C C8C C9C C11C . . . . 178.6(6) ?
C7C C8C C14C C13C . . . . -179.9(6) ?
C7C C8C C14C C15C . . . . -59.9(7) ?
C7C C8C C14C C27C . . . . 58.7(7) ?
C8C C9C C10C C1C . . . . -167.4(6) ?
C8C C9C C10C C5C . . . . -53.0(7) ?
C8C C9C C10C C25C . . . . 73.6(7) ?
C8C C9C C11C C12C . . . . 55.8(8) ?
C8C C14C C15C C16C . . . . -162.0(6) ?
C9C C8C C14C C13C . . . . 61.2(7) ?
C9C C8C C14C C15C . . . . -178.9(5) ?
C9C C8C C14C C27C . . . . -60.3(7) ?
C9C C11C C12C F1C . . . . 75.4(8) ?
C9C C11C C12C C13C . . . . -44.3(9) ?
C10C C1C C2C C3C . . . . -57.5(8) ?
C10C C5C C6C C7C . . . . -61.4(8) ?
C10C C9C C11C C12C . . . . -172.8(6) ?
C11C C9C C10C C1C . . . . 64.8(7) ?
C11C C9C C10C C5C . . . . 179.2(6) ?
C11C C9C C10C C25C . . . . -54.1(8) ?
C11C C12C C13C O1C . . . . -75.3(7) ?
C11C C12C C13C C14C . . . . 41.1(9) ?
C11C C12C C13C C18C . . . . 178.2(6) ?
C12C C13C C14C C8C . . . . -49.9(8) ?
C12C C13C C14C C15C . . . . -171.3(6) ?
C12C C13C C14C C27C . . . . 73.2(8) ?
C12C C13C C18C C17C . . . . 157.8(6) ?
C12C C13C C18C C19C . . . . -72.3(9) ?
C13C O1C C28C O2C . . . . -174.4(8) ?
C13C O1C C28C C17C . . . . 3.8(8) ?
C13C C14C C15C C16C . . . . -40.6(9) ?
C13C C18C C19C C20C . . . . -179.6(7) ?
C14C C8C C9C C10C . . . . 167.2(5) ?
C14C C8C C9C C11C . . . . -62.8(7) ?
C14C C13C C18C C17C . . . . -67.1(7) ?
C14C C13C C18C C19C . . . . 62.8(10) ?
C14C C15C C16C C17C . . . . 48.1(9) ?
C15C C16C C17C C18C . . . . -64.6(8) ?
C15C C16C C17C C22C . . . . 170.4(6) ?
C15C C16C C17C C28C . . . . 41.8(9) ?
C16C C17C C18C C13C . . . . 67.8(7) ?
C16C C17C C18C C19C . . . . -71.0(8) ?
C16C C17C C22C C21C . . . . 72.0(9) ?
C16C C17C C28C O1C . . . . -86.4(8) ?
C16C C17C C28C O2C . . . . 91.6(11) ?
C17C C18C C19C C20C . . . . -55.2(8) ?
C18C C13C C14C C8C . . . . 174.9(6) ?
C18C C13C C14C C15C . . . . 53.5(8) ?
C18C C13C C14C C27C . . . . -62.1(8) ?
C18C C17C C22C C21C . . . . -51.1(9) ?
C18C C17C C28C O1C . . . . 26.8(8) ?
C18C C17C C28C O2C . . . . -155.2(9) ?
C18C C19C C20C C21C . . . . 54.3(8) ?
C18C C19C C20C C29C . . . . -65.9(8) ?
C18C C19C C20C C30C . . . . 174.8(6) ?
C19C C20C C21C C22C . . . . -55.2(8) ?
C20C C21C C22C C17C . . . . 53.1(9) ?
C22C C17C C18C C13C . . . . -167.2(6) ?
C22C C17C C18C C19C . . . . 54.0(8) ?
C22C C17C C28C O1C . . . . 146.8(7) ?
C22C C17C C28C O2C . . . . -35.2(13) ?
C23C C4C C5C C6C . . . . -58.0(8) ?
C23C C4C C5C C10C . . . . 170.5(6) ?
C24C C4C C5C C6C . . . . 61.1(8) ?
C24C C4C C5C C10C . . . . -70.5(8) ?
C26C C8C C9C C10C . . . . -68.5(7) ?
C26C C8C C9C C11C . . . . 61.5(8) ?
C26C C8C C14C C13C . . . . -62.0(8) ?
C26C C8C C14C C15C . . . . 57.9(8) ?
C26C C8C C14C C27C . . . . 176.5(6) ?
C27C C14C C15C C16C . . . . 76.4(8) ?
C28C O1C C13C C12C . . . . -149.5(7) ?
C28C O1C C13C C14C . . . . 90.0(7) ?
C28C O1C C13C C18C . . . . -32.2(7) ?
C28C C17C C18C C13C . . . . -44.9(6) ?
C28C C17C C18C C19C . . . . 176.3(6) ?
C28C C17C C22C C21C . . . . -163.4(7) ?
C29C C20C C21C C22C . . . . 66.8(8) ?
C30C C20C C21C C22C . . . . -175.4(7) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9428(16)
2 0.0572(16)
