#------------------------------------------------------------------------------
#$Date: 2022-03-17 01:19:10 +0200 (Thu, 17 Mar 2022) $
#$Revision: 273744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566628.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566628
loop_
_publ_author_name
'Onishi, Katsuto'
'Ohtani, Shunsuke'
'Kato, Kenichi'
'Fa, Shixin'
'Sakata, Yoko'
'Akine, Shigehisa'
'Ogasawara, Moe'
'Asakawa, Hitoshi'
'Nagano, Shusaku'
'Takashima, Yoshinori'
'Mizuno, Motohiro'
'Ogoshi, Tomoki'
_publ_section_title
;
 State- and water repellency-controllable molecular glass of
 pillar[5]arenes with fluoroalkyl groups by guest vapors
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00828A
_journal_year                    2022
_chemical_formula_moiety         C90.65H93.56F50O10
_chemical_formula_sum            'C90.65 H93.56 F50 O10'
_chemical_formula_weight         2293.01
_chemical_name_common            C85H80O10F50(C5H12)1.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-10 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.220(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.9793(16)
_cell_length_b                   21.8597(16)
_cell_length_c                   40.474(3)
_cell_measurement_reflns_used    222927
_cell_measurement_temperature    105
_cell_measurement_theta_max      66.869
_cell_measurement_theta_min      2.234
_cell_volume                     19870(2)
_computing_cell_refinement       'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service V4.2.9 '
_computing_data_reduction        'SAINT V8.37A/APEX3 (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      105
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            222927
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.869
_diffrn_reflns_theta_max         66.869
_diffrn_reflns_theta_min         2.234
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Sheldrick, 1996 / Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       plate
_exptl_crystal_F_000             9340
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3939
_refine_ls_number_reflns         34889
_refine_ls_number_restraints     7881
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0996
_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)+(0.1352P)²+35.1737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2777
_refine_ls_wR_factor_ref         0.3055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25869
_reflns_number_total             34889
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00828a3.cif
_cod_data_source_block           ogoshi066b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1566628
_shelx_shelxl_version_number     2014/7
_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   0.456
_shelx_estimated_absorpt_t_max   0.868
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.02648(19) 0.0765(2) 0.75924(13) 0.0642(11) Uani 1 1 d . . . . .
H1 H -0.0466 0.0686 0.7355 0.077 Uiso 1 1 calc R U . . .
H2 H -0.0557 0.0695 0.7737 0.077 Uiso 1 1 calc R U . . .
C2 C 0.1786(2) -0.0879(2) 0.79755(13) 0.0689(12) Uani 1 1 d . . . . .
H3 H 0.1819 -0.1126 0.7775 0.083 Uiso 1 1 calc R U . . .
H4 H 0.1720 -0.1164 0.8154 0.083 Uiso 1 1 calc R U . . .
C3 C 0.3968(2) 0.0538(2) 0.84424(13) 0.0664(11) Uani 1 1 d . . . . .
H5 H 0.4281 0.0429 0.8319 0.080 Uiso 1 1 calc R U . . .
H6 H 0.4130 0.0474 0.8687 0.080 Uiso 1 1 calc R U . . .
C4 C 0.32134(17) 0.30827(18) 0.81687(12) 0.0577(10) Uani 1 1 d . . . . .
H7 H 0.3352 0.3331 0.8375 0.069 Uiso 1 1 calc R U . . .
H8 H 0.3402 0.3249 0.7989 0.069 Uiso 1 1 calc R U . . .
C5 C 0.06225(18) 0.32821(19) 0.77484(12) 0.0607(10) Uani 1 1 d . . . . .
H9 H 0.0508 0.3505 0.7532 0.073 Uiso 1 1 calc R U . . .
H10 H 0.0455 0.3505 0.7920 0.073 Uiso 1 1 calc R U . . .
C6 C 0.0256(2) 0.0324(2) 0.76948(12) 0.0648(11) Uani 1 1 d . . . . .
C7 C 0.0426(2) 0.0095(2) 0.80205(13) 0.0671(11) Uani 1 1 d D U . . .
C8 C 0.0902(2) -0.0294(2) 0.81106(12) 0.0675(12) Uani 1 1 d . . . . .
H11 H 0.0995 -0.0455 0.8334 0.081 Uiso 1 1 calc R U . . .
C9 C 0.1253(2) -0.0457(2) 0.78815(12) 0.0638(11) Uani 1 1 d . . . . .
C10 C 0.1088(2) -0.02210(19) 0.75545(12) 0.0631(11) Uani 1 1 d . . . . .
C11 C 0.0594(2) 0.0158(2) 0.74627(12) 0.0624(11) Uani 1 1 d . . . . .
H12 H 0.0485 0.0306 0.7237 0.075 Uiso 1 1 calc R U . . .
C12 C 0.2369(2) -0.0539(2) 0.81007(12) 0.0644(11) Uani 1 1 d . . . . .
C13 C 0.2549(2) -0.0374(2) 0.84361(13) 0.0669(11) Uani 1 1 d . . . . .
C14 C 0.3070(2) -0.0040(2) 0.85466(13) 0.0694(12) Uani 1 1 d . . . . .
H13 H 0.3182 0.0076 0.8778 0.083 Uiso 1 1 calc R U . . .
C15 C 0.3427(2) 0.0127(2) 0.83262(12) 0.0634(11) Uani 1 1 d . . . . .
C16 C 0.3260(2) -0.0056(2) 0.79905(12) 0.0637(11) Uani 1 1 d . . . . .
C17 C 0.2732(2) -0.03813(19) 0.78786(12) 0.0629(11) Uani 1 1 d . . . . .
H14 H 0.2619 -0.0497 0.7648 0.076 Uiso 1 1 calc R U . . .
C18 C 0.37953(18) 0.1208(2) 0.83778(12) 0.0610(10) Uani 1 1 d . . . . .
C19 C 0.36428(19) 0.1574(2) 0.86307(12) 0.0649(10) Uani 1 1 d D U . . .
C20 C 0.34673(18) 0.2173(2) 0.85623(12) 0.0625(11) Uani 1 1 d . . . . .
H15 H 0.3378 0.2420 0.8738 0.075 Uiso 1 1 calc R U . . .
C21 C 0.34181(17) 0.2425(2) 0.82414(11) 0.0584(10) Uani 1 1 d . . . . .
C22 C 0.35613(17) 0.20584(19) 0.79888(11) 0.0561(10) Uani 1 1 d . . . . .
C23 C 0.37584(18) 0.1463(2) 0.80585(12) 0.0582(10) Uani 1 1 d . . . . .
H16 H 0.3870 0.1225 0.7886 0.070 Uiso 1 1 calc R U . . .
C24 C 0.25444(18) 0.31480(18) 0.80581(12) 0.0562(10) Uani 1 1 d . . . . .
C25 C 0.21885(18) 0.31944(19) 0.82986(11) 0.0570(10) Uani 1 1 d . . . . .
C26 C 0.15732(18) 0.32495(18) 0.81963(12) 0.0574(10) Uani 1 1 d . . . . .
H17 H 0.1338 0.3281 0.8362 0.069 Uiso 1 1 calc R U . . .
C27 C 0.12963(18) 0.32598(18) 0.78573(12) 0.0570(10) Uani 1 1 d . . . . .
C28 C 0.16510(18) 0.32215(18) 0.76145(12) 0.0575(10) Uani 1 1 d . . . . .
C29 C 0.22707(18) 0.31664(17) 0.77192(12) 0.0560(10) Uani 1 1 d . . . . .
H18 H 0.2508 0.3141 0.7554 0.067 Uiso 1 1 calc R U . . .
C30 C 0.03683(17) 0.2638(2) 0.77070(12) 0.0590(10) Uani 1 1 d . . . . .
C31 C 0.02215(17) 0.2323(2) 0.79787(11) 0.0581(9) Uani 1 1 d D U . . .
C32 C 0.00110(18) 0.1725(2) 0.79351(12) 0.0607(10) Uani 1 1 d . . . . .
H19 H -0.0093 0.1518 0.8121 0.073 Uiso 1 1 calc R U . . .
C33 C -0.00511(18) 0.1425(2) 0.76287(12) 0.0600(10) Uani 1 1 d . . . . .
C34 C 0.0104(2) 0.1733(2) 0.73613(12) 0.0642(11) Uani 1 1 d . . . . .
C35 C 0.03027(18) 0.2336(2) 0.73977(12) 0.0612(10) Uani 1 1 d . . . . .
H20 H 0.0395 0.2544 0.7209 0.073 Uiso 1 1 calc R U . . .
O1 O 0.0038(10) 0.0240(13) 0.8232(4) 0.072(5) Uani 0.477(3) 1 d D U P A 1
C36 C 0.0254(13) 0.0237(14) 0.8588(5) 0.067(6) Uani 0.477(3) 1 d D U P A 1
H21 H 0.0638 0.0458 0.8648 0.081 Uiso 0.477(3) 1 calc R U P A 1
H22 H 0.0317 -0.0188 0.8672 0.081 Uiso 0.477(3) 1 calc R U P A 1
C37 C -0.0205(14) 0.0549(14) 0.8745(4) 0.071(7) Uani 0.477(3) 1 d D U P A 1
H23 H -0.0188 0.0993 0.8702 0.085 Uiso 0.477(3) 1 calc R U P A 1
H24 H -0.0603 0.0402 0.8629 0.085 Uiso 0.477(3) 1 calc R U P A 1
C38 C -0.0141(9) 0.0453(10) 0.9116(4) 0.073(4) Uani 0.477(3) 1 d D U P A 1
H25 H -0.0146 0.0008 0.9159 0.088 Uiso 0.477(3) 1 calc R U P A 1
H26 H 0.0254 0.0609 0.9232 0.088 Uiso 0.477(3) 1 calc R U P A 1
C39 C -0.0604(6) 0.0749(6) 0.9269(3) 0.068(2) Uani 0.477(3) 1 d D U P A 1
C40 C -0.0528(6) 0.0687(6) 0.9651(3) 0.089(3) Uani 0.477(3) 1 d D U P A 1
F1 F -0.0633(9) 0.1352(6) 0.9197(4) 0.089(3) Uani 0.477(3) 1 d D U P A 1
F2 F -0.1153(6) 0.0513(8) 0.9132(3) 0.080(3) Uani 0.477(3) 1 d D U P A 1
F3 F -0.0946(5) 0.0979(6) 0.9758(3) 0.110(4) Uani 0.477(3) 1 d D U P A 1
F4 F -0.0574(6) 0.0097(6) 0.9732(3) 0.112(3) Uani 0.477(3) 1 d D U P A 1
F5 F -0.0009(5) 0.0889(8) 0.9808(4) 0.109(4) Uani 0.477(3) 1 d D U P A 1
O2 O 0.0067(13) 0.0338(16) 0.8226(6) 0.062(5) Uani 0.332(3) 1 d D U P A 2
C41 C 0.0227(16) 0.0130(19) 0.8568(6) 0.058(5) Uani 0.332(3) 1 d D U P A 2
H27 H 0.0639 0.0254 0.8672 0.069 Uiso 0.332(3) 1 calc R U P A 2
H28 H 0.0197 -0.0321 0.8579 0.069 Uiso 0.332(3) 1 calc R U P A 2
C42 C -0.0211(15) 0.0431(17) 0.8745(6) 0.056(5) Uani 0.332(3) 1 d D U P A 2
H29 H -0.0201 0.0879 0.8710 0.067 Uiso 0.332(3) 1 calc R U P A 2
H30 H -0.0617 0.0285 0.8643 0.067 Uiso 0.332(3) 1 calc R U P A 2
C43 C -0.0078(11) 0.0297(14) 0.9118(5) 0.070(5) Uani 0.332(3) 1 d D U P A 2
H31 H -0.0058 -0.0150 0.9155 0.084 Uiso 0.332(3) 1 calc R U P A 2
H32 H 0.0312 0.0475 0.9225 0.084 Uiso 0.332(3) 1 calc R U P A 2
C44 C -0.0556(9) 0.0565(9) 0.9275(4) 0.084(5) Uani 0.332(3) 1 d D U P A 2
C45 C -0.0464(9) 0.0433(9) 0.9652(5) 0.106(5) Uani 0.332(3) 1 d D U P A 2
F6 F -0.0595(13) 0.1180(9) 0.9235(6) 0.106(6) Uani 0.332(3) 1 d D U P A 2
F7 F -0.1098(9) 0.0325(13) 0.9129(6) 0.105(7) Uani 0.332(3) 1 d D U P A 2
F8 F -0.0908(10) 0.0637(11) 0.9776(6) 0.159(8) Uani 0.332(3) 1 d D U P A 2
F9 F -0.0447(13) -0.0173(8) 0.9706(6) 0.157(8) Uani 0.332(3) 1 d D U P A 2
F10 F 0.0037(10) 0.0665(13) 0.9811(8) 0.147(9) Uani 0.332(3) 1 d D U P A 2
O3 O 0.0175(18) 0.022(3) 0.8297(6) 0.085(10) Uani 0.191(3) 1 d D U P A 3
C46 C 0.028(3) -0.004(2) 0.8631(9) 0.111(13) Uani 0.191(3) 1 d D U P A 3
H33 H 0.0681 0.0072 0.8760 0.133 Uiso 0.191(3) 1 calc R U P A 3
H34 H 0.0240 -0.0487 0.8623 0.133 Uiso 0.191(3) 1 calc R U P A 3
C47 C -0.0197(19) 0.025(2) 0.8790(7) 0.114(14) Uani 0.191(3) 1 d D U P A 3
H35 H -0.0264 0.0676 0.8710 0.137 Uiso 0.191(3) 1 calc R U P A 3
H36 H -0.0574 0.0022 0.8713 0.137 Uiso 0.191(3) 1 calc R U P A 3
C48 C -0.0042(18) 0.025(2) 0.9171(8) 0.129(12) Uani 0.191(3) 1 d D U P A 3
H37 H 0.0026 -0.0177 0.9252 0.154 Uiso 0.191(3) 1 calc R U P A 3
H38 H 0.0334 0.0479 0.9248 0.154 Uiso 0.191(3) 1 calc R U P A 3
C49 C -0.0517(13) 0.0531(10) 0.9328(6) 0.105(7) Uani 0.191(3) 1 d D U P A 3
C50 C -0.0406(9) 0.1197(10) 0.9430(5) 0.104(6) Uani 0.191(3) 1 d D U P A 3
F11 F -0.1059(15) 0.049(2) 0.9118(10) 0.158(14) Uani 0.191(3) 1 d D U P A 3
F12 F -0.055(2) 0.0209(15) 0.9612(8) 0.177(13) Uani 0.191(3) 1 d D U P A 3
F13 F -0.0486(14) 0.1552(12) 0.9162(6) 0.121(8) Uani 0.191(3) 1 d D U P A 3
F14 F -0.0764(9) 0.1387(12) 0.9627(6) 0.128(7) Uani 0.191(3) 1 d D U P A 3
F15 F 0.0143(8) 0.1255(12) 0.9605(6) 0.132(7) Uani 0.191(3) 1 d D U P A 3
O4 O 0.14525(15) -0.03815(14) 0.73336(8) 0.0689(8) Uani 1 1 d . . . . .
C51 C 0.1329(2) -0.0103(2) 0.70116(13) 0.0705(12) Uani 1 1 d . . . . .
H39 H 0.1254 0.0340 0.7033 0.085 Uiso 1 1 calc R U . . .
H40 H 0.0971 -0.0290 0.6868 0.085 Uiso 1 1 calc R U . . .
C52 C 0.1861(2) -0.0198(2) 0.68561(13) 0.0719(12) Uani 1 1 d . . . . .
H41 H 0.1949 -0.0641 0.6849 0.086 Uiso 1 1 calc R U . . .
H42 H 0.2213 0.0006 0.6996 0.086 Uiso 1 1 calc R U . . .
C53 C 0.1741(2) 0.0065(3) 0.64949(13) 0.0813(14) Uani 1 1 d . . . . .
H43 H 0.1452 -0.0202 0.6345 0.098 Uiso 1 1 calc R U . . .
H44 H 0.1559 0.0475 0.6496 0.098 Uiso 1 1 calc R U . . .
C54 C 0.2284(2) 0.0117(3) 0.63564(13) 0.0759(13) Uani 1 1 d . . . . .
C55 C 0.2195(3) 0.0295(3) 0.59830(15) 0.0934(18) Uani 1 1 d . . . . .
F16 F 0.26612(12) 0.05395(14) 0.65317(7) 0.0793(7) Uani 1 1 d . . . . .
F17 F 0.25949(17) -0.04208(15) 0.63896(9) 0.0964(9) Uani 1 1 d . . . . .
F18 F 0.26935(16) 0.0303(2) 0.58780(9) 0.1054(11) Uani 1 1 d . . . . .
F19 F 0.1822(2) -0.0093(3) 0.57936(9) 0.1400(18) Uani 1 1 d . . . . .
F20 F 0.19521(16) 0.0853(2) 0.59374(10) 0.1156(13) Uani 1 1 d . . . . .
O5 O 0.21845(18) -0.05750(17) 0.86493(9) 0.0846(10) Uani 1 1 d . . . . .
C56 C 0.2307(3) -0.0407(3) 0.89917(14) 0.0868(15) Uani 1 1 d . . . . .
H45 H 0.2740 -0.0436 0.9085 0.104 Uiso 1 1 calc R U . . .
H46 H 0.2103 -0.0692 0.9120 0.104 Uiso 1 1 calc R U . . .
C57 C 0.2099(3) 0.0241(3) 0.90346(15) 0.0872(15) Uani 1 1 d . . . . .
H47 H 0.1699 0.0302 0.8889 0.105 Uiso 1 1 calc R U . . .
H48 H 0.2375 0.0534 0.8963 0.105 Uiso 1 1 calc R U . . .
C58 C 0.2073(3) 0.0362(3) 0.94033(16) 0.0992(18) Uani 1 1 d . . . . .
H49 H 0.1810 0.0054 0.9477 0.119 Uiso 1 1 calc R U . . .
H50 H 0.2477 0.0312 0.9546 0.119 Uiso 1 1 calc R U . . .
C59 C 0.1847(3) 0.0990(4) 0.94576(19) 0.107(2) Uani 1 1 d . . . . .
C60 C 0.1801(5) 0.1122(5) 0.9822(2) 0.130(3) Uani 1 1 d . . . . .
F21 F 0.22261(19) 0.1429(2) 0.93789(11) 0.1208(13) Uani 1 1 d . . . . .
F22 F 0.13097(17) 0.11043(19) 0.92627(11) 0.1143(12) Uani 1 1 d . . . . .
F23 F 0.1644(3) 0.1695(3) 0.98569(16) 0.184(3) Uani 1 1 d . . . . .
F24 F 0.1394(3) 0.0752(3) 0.99091(13) 0.1560(19) Uani 1 1 d . . . . .
F25 F 0.2297(3) 0.1028(3) 1.00312(13) 0.174(2) Uani 1 1 d . . . . .
O6 O 0.36471(14) 0.01132(14) 0.77881(8) 0.0682(8) Uani 1 1 d . . . . .
C61 C 0.3537(2) -0.0079(2) 0.74474(12) 0.0673(11) Uani 1 1 d . . . . .
H51 H 0.3171 0.0118 0.7318 0.081 Uiso 1 1 calc R U . . .
H52 H 0.3482 -0.0528 0.7433 0.081 Uiso 1 1 calc R U . . .
C62 C 0.4068(2) 0.0105(2) 0.73055(12) 0.0651(11) Uani 1 1 d . . . . .
H53 H 0.4429 -0.0094 0.7438 0.078 Uiso 1 1 calc R U . . .
H54 H 0.4124 0.0553 0.7327 0.078 Uiso 1 1 calc R U . . .
C63 C 0.3989(2) -0.0077(2) 0.69363(12) 0.0646(11) Uani 1 1 d . . . . .
H55 H 0.3913 -0.0522 0.6916 0.078 Uiso 1 1 calc R U . . .
H56 H 0.3634 0.0135 0.6804 0.078 Uiso 1 1 calc R U . . .
C64 C 0.4513(2) 0.0072(2) 0.67874(13) 0.0690(12) Uani 1 1 d . . . . .
C65 C 0.4455(3) -0.0131(3) 0.64226(15) 0.0804(14) Uani 1 1 d . . . . .
F26 F 0.46267(17) 0.06788(15) 0.67999(9) 0.1000(10) Uani 1 1 d . . . . .
F27 F 0.50136(14) -0.0200(2) 0.69671(9) 0.1040(11) Uani 1 1 d . . . . .
F28 F 0.49324(16) 0.00088(19) 0.63058(9) 0.1061(11) Uani 1 1 d . . . . .
F29 F 0.4387(2) -0.07243(18) 0.63987(11) 0.1233(14) Uani 1 1 d . . . . .
F30 F 0.40070(18) 0.0140(2) 0.62295(9) 0.1208(13) Uani 1 1 d . . . . .
O7 O 0.3647(8) 0.1283(7) 0.8936(2) 0.073(4) Uani 0.698(6) 1 d D U P B 1
C66 C 0.3604(7) 0.1707(6) 0.9205(2) 0.069(3) Uani 0.698(6) 1 d D U P B 1
H57 H 0.3191 0.1861 0.9176 0.083 Uiso 0.698(6) 1 calc R U P B 1
H58 H 0.3872 0.2061 0.9200 0.083 Uiso 0.698(6) 1 calc R U P B 1
C67 C 0.3783(4) 0.1372(4) 0.95360(17) 0.076(2) Uani 0.698(6) 1 d D U P B 1
H59 H 0.4200 0.1232 0.9566 0.092 Uiso 0.698(6) 1 calc R U P B 1
H60 H 0.3527 0.1007 0.9534 0.092 Uiso 0.698(6) 1 calc R U P B 1
C68 C 0.3722(4) 0.1785(4) 0.98293(17) 0.0842(19) Uani 0.698(6) 1 d D U P B 1
H61 H 0.3926 0.2178 0.9808 0.101 Uiso 0.698(6) 1 calc R U P B 1
H62 H 0.3296 0.1875 0.9815 0.101 Uiso 0.698(6) 1 calc R U P B 1
C69 C 0.3977(4) 0.1513(4) 1.01661(19) 0.1004(18) Uani 0.698(6) 1 d D U P B 1
C70 C 0.3909(5) 0.1908(4) 1.0465(2) 0.116(2) Uani 0.698(6) 1 d D U P B 1
F31 F 0.3709(3) 0.0972(3) 1.02032(14) 0.1162(18) Uani 0.698(6) 1 d D U P B 1
F32 F 0.4572(3) 0.1399(4) 1.01929(15) 0.132(2) Uani 0.698(6) 1 d D U P B 1
F33 F 0.4164(4) 0.1648(4) 1.07571(15) 0.168(3) Uani 0.698(6) 1 d D U P B 1
F34 F 0.4172(4) 0.2443(3) 1.04581(15) 0.153(3) Uani 0.698(6) 1 d D U P B 1
F35 F 0.3345(4) 0.2001(4) 1.04639(16) 0.144(2) Uani 0.698(6) 1 d D U P B 1
O8 O 0.3780(17) 0.1344(14) 0.8957(4) 0.062(5) Uani 0.302(6) 1 d D U P B 2
C71 C 0.353(2) 0.1576(15) 0.9229(6) 0.098(9) Uani 0.302(6) 1 d D U P B 2
H63 H 0.3099 0.1643 0.9154 0.117 Uiso 0.302(6) 1 calc R U P B 2
H64 H 0.3724 0.1967 0.9314 0.117 Uiso 0.302(6) 1 calc R U P B 2
C72 C 0.3664(14) 0.1082(11) 0.9498(5) 0.113(8) Uani 0.302(6) 1 d D U P B 2
H65 H 0.3335 0.0780 0.9457 0.136 Uiso 0.302(6) 1 calc R U P B 2
H66 H 0.4034 0.0866 0.9479 0.136 Uiso 0.302(6) 1 calc R U P B 2
C73 C 0.3733(13) 0.1335(10) 0.9849(4) 0.141(7) Uani 0.302(6) 1 d D U P B 2
H67 H 0.3358 0.1533 0.9875 0.169 Uiso 0.302(6) 1 calc R U P B 2
H68 H 0.4053 0.1647 0.9890 0.169 Uiso 0.302(6) 1 calc R U P B 2
C74 C 0.3887(10) 0.0822(10) 1.0098(4) 0.170(7) Uani 0.302(6) 1 d D U P B 2
C75 C 0.3994(12) 0.1085(11) 1.0456(5) 0.213(8) Uani 0.302(6) 1 d D U P B 2
F36 F 0.3413(9) 0.0447(10) 1.0085(5) 0.194(8) Uani 0.302(6) 1 d D U P B 2
F37 F 0.4386(10) 0.0491(13) 1.0097(6) 0.242(10) Uani 0.302(6) 1 d D U P B 2
F38 F 0.4124(17) 0.0606(13) 1.0656(6) 0.312(14) Uani 0.302(6) 1 d D U P B 2
F39 F 0.4458(15) 0.1454(17) 1.0497(9) 0.337(16) Uani 0.302(6) 1 d D U P B 2
F40 F 0.3503(14) 0.1365(16) 1.0474(6) 0.273(12) Uani 0.302(6) 1 d D U P B 2
O9 O 0.34892(12) 0.23207(13) 0.76726(8) 0.0597(7) Uani 1 1 d . . . . .
C76 C 0.36061(19) 0.1948(2) 0.74021(12) 0.0605(10) Uani 1 1 d . . . . .
H69 H 0.3363 0.1570 0.7381 0.073 Uiso 1 1 calc R U . . .
H70 H 0.4032 0.1831 0.7446 0.073 Uiso 1 1 calc R U . . .
C77 C 0.3446(2) 0.2321(2) 0.70852(12) 0.0627(10) Uani 1 1 d . . . . .
H71 H 0.3688 0.2699 0.7112 0.075 Uiso 1 1 calc R U . . .
H72 H 0.3022 0.2440 0.7047 0.075 Uiso 1 1 calc R U . . .
C78 C 0.3554(2) 0.1965(2) 0.67813(12) 0.0684(11) Uani 1 1 d . . . . .
H73 H 0.3984 0.1870 0.6814 0.082 Uiso 1 1 calc R U . . .
H74 H 0.3335 0.1573 0.6766 0.082 Uiso 1 1 calc R U . . .
C79 C 0.3362(2) 0.2307(3) 0.64588(14) 0.0829(15) Uani 1 1 d . . . . .
C80 C 0.3461(3) 0.1966(3) 0.61448(16) 0.0967(18) Uani 1 1 d . . . . .
F41 F 0.27888(17) 0.2452(3) 0.64026(9) 0.1326(16) Uani 1 1 d . . . . .
F42 F 0.36712(18) 0.28408(15) 0.64705(9) 0.1016(10) Uani 1 1 d . . . . .
F43 F 0.3312(2) 0.2313(3) 0.58691(10) 0.1463(17) Uani 1 1 d . . . . .
F44 F 0.4023(2) 0.1827(2) 0.61729(10) 0.1187(13) Uani 1 1 d . . . . .
F45 F 0.3167(2) 0.1459(3) 0.60973(11) 0.152(2) Uani 1 1 d . . . . .
O10 O 0.24811(13) 0.31866(15) 0.86311(8) 0.0667(8) Uani 1 1 d . . . . .
C81 C 0.2134(2) 0.3253(3) 0.88822(12) 0.0703(12) Uani 1 1 d . . . . .
H75 H 0.1867 0.2896 0.8878 0.084 Uiso 1 1 calc R U . . .
H76 H 0.1887 0.3627 0.8839 0.084 Uiso 1 1 calc R U . . .
C82 C 0.2555(2) 0.3295(3) 0.92186(13) 0.0785(14) Uani 1 1 d . . . . .
H77 H 0.2815 0.3658 0.9222 0.094 Uiso 1 1 calc R U . . .
H78 H 0.2811 0.2927 0.9255 0.094 Uiso 1 1 calc R U . . .
C83 C 0.2214(2) 0.3348(3) 0.94977(15) 0.0915(17) Uani 1 1 d . . . . .
H79 H 0.1936 0.3697 0.9448 0.110 Uiso 1 1 calc R U . . .
H80 H 0.1974 0.2972 0.9500 0.110 Uiso 1 1 calc R U . . .
C84 C 0.2598(3) 0.3434(4) 0.98356(17) 0.104(2) Uani 1 1 d . . . . .
C85 C 0.2275(4) 0.3492(5) 1.01279(18) 0.120(3) Uani 1 1 d . . . . .
F46 F 0.2997(2) 0.2994(3) 0.99124(10) 0.1434(18) Uani 1 1 d . . . . .
F47 F 0.29317(19) 0.3955(3) 0.98468(11) 0.1319(16) Uani 1 1 d . . . . .
F48 F 0.2655(2) 0.3580(3) 1.04160(10) 0.1456(18) Uani 1 1 d . . . . .
F49 F 0.1909(2) 0.3976(3) 1.00750(11) 0.152(2) Uani 1 1 d . . . . .
F50 F 0.1963(3) 0.3004(3) 1.01482(12) 0.164(2) Uani 1 1 d . . . . .
O11 O 0.13557(13) 0.32617(15) 0.72844(8) 0.0662(8) Uani 1 1 d . . . . .
C86 C 0.16671(19) 0.3154(2) 0.70243(12) 0.0638(11) Uani 1 1 d . . . . .
H81 H 0.1804 0.2724 0.7031 0.077 Uiso 1 1 calc R U . . .
H82 H 0.2020 0.3424 0.7053 0.077 Uiso 1 1 calc R U . . .
C87 C 0.1247(2) 0.3284(2) 0.66917(13) 0.0733(12) Uani 1 1 d . . . . .
H83 H 0.1138 0.3723 0.6680 0.088 Uiso 1 1 calc R U . . .
H84 H 0.0878 0.3042 0.6675 0.088 Uiso 1 1 calc R U . . .
C88 C 0.1536(2) 0.3124(3) 0.64002(14) 0.0846(15) Uani 1 1 d . . . . .
H85 H 0.1881 0.3399 0.6407 0.102 Uiso 1 1 calc R U . . .
H86 H 0.1690 0.2700 0.6432 0.102 Uiso 1 1 calc R U . . .
C89 C 0.1145(3) 0.3170(4) 0.60704(18) 0.1033(19) Uani 1 1 d . . . . .
C90 C 0.1387(4) 0.2986(5) 0.5764(2) 0.124(3) Uani 1 1 d . . . . .
F51 F 0.06232(17) 0.2873(2) 0.60500(10) 0.1209(13) Uani 1 1 d . . . . .
F52 F 0.0987(2) 0.3791(2) 0.60143(11) 0.1325(14) Uani 1 1 d . . . . .
F53 F 0.1025(3) 0.3056(3) 0.54878(13) 0.177(2) Uani 1 1 d . . . . .
F54 F 0.1886(3) 0.3277(3) 0.57625(13) 0.171(2) Uani 1 1 d . . . . .
F55 F 0.1537(3) 0.2400(3) 0.57962(14) 0.162(2) Uani 1 1 d . . . . .
O12 O 0.0285(6) 0.2671(4) 0.82668(14) 0.057(2) Uani 0.745(5) 1 d D U P C 1
C91 C 0.0178(5) 0.2350(4) 0.85543(18) 0.059(2) Uani 0.745(5) 1 d D U P C 1
H87 H 0.0446 0.1991 0.8604 0.070 Uiso 0.745(5) 1 calc R U P C 1
H88 H -0.0239 0.2206 0.8514 0.070 Uiso 0.745(5) 1 calc R U P C 1
C92 C 0.0304(3) 0.2803(3) 0.88452(15) 0.0628(15) Uani 0.745(5) 1 d D U P C 1
H89 H 0.0045 0.3166 0.8788 0.075 Uiso 0.745(5) 1 calc R U P C 1
H90 H 0.0724 0.2939 0.8884 0.075 Uiso 0.745(5) 1 calc R U P C 1
C93 C 0.0185(3) 0.2500(3) 0.91670(15) 0.0739(15) Uani 0.745(5) 1 d D U P C 1
H91 H -0.0233 0.2356 0.9124 0.089 Uiso 0.745(5) 1 calc R U P C 1
H92 H 0.0447 0.2138 0.9222 0.089 Uiso 0.745(5) 1 calc R U P C 1
C94 C 0.0292(3) 0.2924(4) 0.94652(17) 0.0946(17) Uani 0.745(5) 1 d D U P C 1
C95 C 0.0211(4) 0.2633(5) 0.9792(2) 0.119(2) Uani 0.745(5) 1 d D U P C 1
F56 F 0.0852(2) 0.3140(4) 0.95236(15) 0.140(3) Uani 0.745(5) 1 d D U P C 1
F57 F -0.0085(2) 0.3408(3) 0.93997(13) 0.1104(16) Uani 0.745(5) 1 d D U P C 1
F58 F 0.0262(3) 0.3030(4) 1.00417(15) 0.168(3) Uani 0.745(5) 1 d D U P C 1
F59 F -0.0322(2) 0.2371(3) 0.97539(12) 0.1152(17) Uani 0.745(5) 1 d D U P C 1
F60 F 0.0596(3) 0.2190(4) 0.98867(14) 0.161(3) Uani 0.745(5) 1 d D U P C 1
O13 O 0.0362(19) 0.2523(11) 0.8316(4) 0.054(5) Uani 0.255(5) 1 d D U P C 2
C96 C 0.0274(15) 0.2194(11) 0.8611(5) 0.065(6) Uani 0.255(5) 1 d D U P C 2
H93 H 0.0491 0.1801 0.8629 0.078 Uiso 0.255(5) 1 calc R U P C 2
H94 H -0.0155 0.2105 0.8589 0.078 Uiso 0.255(5) 1 calc R U P C 2
C97 C 0.0497(10) 0.2571(11) 0.8924(5) 0.082(6) Uani 0.255(5) 1 d D U P C 2
H95 H 0.0564 0.2292 0.9121 0.099 Uiso 0.255(5) 1 calc R U P C 2
H96 H 0.0888 0.2745 0.8909 0.099 Uiso 0.255(5) 1 calc R U P C 2
C98 C 0.0109(9) 0.3082(8) 0.8992(5) 0.090(5) Uani 0.255(5) 1 d D U P C 2
H97 H -0.0274 0.2906 0.9022 0.108 Uiso 0.255(5) 1 calc R U P C 2
H98 H 0.0021 0.3348 0.8790 0.108 Uiso 0.255(5) 1 calc R U P C 2
C99 C 0.0351(7) 0.3475(7) 0.9293(4) 0.095(4) Uani 0.255(5) 1 d D U P C 2
C100 C 0.0424(8) 0.3152(7) 0.9631(4) 0.110(5) Uani 0.255(5) 1 d D U P C 2
F61 F 0.0874(6) 0.3748(8) 0.9288(4) 0.121(5) Uani 0.255(5) 1 d D U P C 2
F62 F -0.0049(6) 0.3941(6) 0.9298(4) 0.104(4) Uani 0.255(5) 1 d D U P C 2
F63 F 0.0488(10) 0.3568(9) 0.9877(4) 0.156(7) Uani 0.255(5) 1 d D U P C 2
F64 F -0.0051(8) 0.2832(9) 0.9656(5) 0.138(6) Uani 0.255(5) 1 d D U P C 2
F65 F 0.0882(8) 0.2770(8) 0.9680(6) 0.152(7) Uani 0.255(5) 1 d D U P C 2
O14 O 0.00427(17) 0.14071(16) 0.70633(9) 0.0776(9) Uani 1 1 d . . . . .
C101 C 0.0224(2) 0.1680(2) 0.67841(13) 0.0741(13) Uani 1 1 d . . . . .
H99 H 0.0648 0.1802 0.6846 0.089 Uiso 1 1 calc R U . . .
H100 H -0.0019 0.2047 0.6706 0.089 Uiso 1 1 calc R U . . .
C102 C 0.0130(3) 0.1191(3) 0.65109(14) 0.0864(15) Uani 1 1 d . . . . .
H101 H 0.0410 0.0850 0.6586 0.104 Uiso 1 1 calc R U . . .
H102 H -0.0280 0.1028 0.6482 0.104 Uiso 1 1 calc R U . . .
C103 C 0.0219(3) 0.1421(3) 0.61755(14) 0.0872(15) Uani 1 1 d . . . . .
H103 H -0.0052 0.1771 0.6103 0.105 Uiso 1 1 calc R U . . .
H104 H 0.0633 0.1569 0.6201 0.105 Uiso 1 1 calc R U . . .
C104 C 0.0102(3) 0.0934(3) 0.59097(15) 0.0944(18) Uani 1 1 d . . . . .
C105 C 0.0152(4) 0.1136(5) 0.55569(18) 0.123(3) Uani 1 1 d . . . . .
F66 F 0.0497(2) 0.0471(2) 0.59949(10) 0.1366(16) Uani 1 1 d . . . . .
F67 F -0.0435(2) 0.0673(3) 0.58889(12) 0.172(3) Uani 1 1 d . . . . .
F68 F 0.0043(2) 0.0655(3) 0.53462(10) 0.1470(18) Uani 1 1 d . . . . .
F69 F -0.0210(4) 0.1544(4) 0.54476(12) 0.239(4) Uani 1 1 d . . . . .
F70 F 0.0685(3) 0.1325(4) 0.55688(14) 0.185(3) Uani 1 1 d . . . . .
C106 C -0.02571(19) 0.16261(19) 0.24723(13) 0.0632(11) Uani 1 1 d . . . . .
H105 H -0.0573 0.1543 0.2599 0.076 Uiso 1 1 calc R U . . .
H106 H -0.0429 0.1572 0.2228 0.076 Uiso 1 1 calc R U . . .
C107 C 0.17281(18) -0.00691(19) 0.28963(12) 0.0596(10) Uani 1 1 d . . . . .
H107 H 0.1630 -0.0360 0.3064 0.072 Uiso 1 1 calc R U . . .
H108 H 0.1790 -0.0308 0.2699 0.072 Uiso 1 1 calc R U . . .
C108 C 0.3882(2) 0.1306(2) 0.34849(12) 0.0628(10) Uani 1 1 d . . . . .
H109 H 0.4213 0.1208 0.3372 0.075 Uiso 1 1 calc R U . . .
H110 H 0.4014 0.1210 0.3728 0.075 Uiso 1 1 calc R U . . .
C109 C 0.32205(19) 0.3883(2) 0.32633(13) 0.0641(11) Uani 1 1 d . . . . .
H111 H 0.3434 0.4059 0.3097 0.077 Uiso 1 1 calc R U . . .
H112 H 0.3345 0.4114 0.3477 0.077 Uiso 1 1 calc R U . . .
C110 C 0.06425(18) 0.4127(2) 0.27584(14) 0.0672(12) Uani 1 1 d . . . . .
H113 H 0.0454 0.4320 0.2931 0.081 Uiso 1 1 calc R U . . .
H114 H 0.0554 0.4383 0.2552 0.081 Uiso 1 1 calc R U . . .
C111 C 0.02500(18) 0.11780(19) 0.25814(12) 0.0602(10) Uani 1 1 d . . . . .
C112 C 0.03815(18) 0.09422(19) 0.29075(12) 0.0601(10) Uani 1 1 d D U . . .
C113 C 0.08549(18) 0.05320(19) 0.30053(12) 0.0597(10) Uani 1 1 d . . . . .
H115 H 0.0932 0.0365 0.3227 0.072 Uiso 1 1 calc R U . . .
C114 C 0.12105(18) 0.03669(18) 0.27850(12) 0.0586(10) Uani 1 1 d . . . . .
C115 C 0.10836(19) 0.06124(19) 0.24591(12) 0.0596(9) Uani 1 1 d D U . . .
C116 C 0.06027(18) 0.10030(18) 0.23606(12) 0.0587(10) Uani 1 1 d . . . . .
H116 H 0.0513 0.1154 0.2135 0.070 Uiso 1 1 calc R U . . .
C117 C 0.22957(18) 0.02632(18) 0.30505(11) 0.0563(10) Uani 1 1 d . . . . .
C118 C 0.24424(19) 0.03960(19) 0.33952(12) 0.0610(10) Uani 1 1 d . . . . .
C119 C 0.29563(19) 0.07223(19) 0.35335(12) 0.0608(10) Uani 1 1 d . . . . .
H117 H 0.3044 0.0812 0.3768 0.073 Uiso 1 1 calc R U . . .
C120 C 0.33432(18) 0.09191(19) 0.33337(11) 0.0575(10) Uani 1 1 d . . . . .
C121 C 0.32100(18) 0.07683(19) 0.29905(11) 0.0571(10) Uani 1 1 d . . . . .
C122 C 0.26943(18) 0.04500(18) 0.28513(12) 0.0567(10) Uani 1 1 d . . . . .
H118 H 0.2609 0.0357 0.2617 0.068 Uiso 1 1 calc R U . . .
C123 C 0.37310(18) 0.1982(2) 0.34415(11) 0.0596(10) Uani 1 1 d . . . . .
C124 C 0.3554(2) 0.2330(2) 0.36885(12) 0.0663(10) Uani 1 1 d D U . . .
C125 C 0.34094(19) 0.2942(2) 0.36353(12) 0.0655(11) Uani 1 1 d . . . . .
H119 H 0.3313 0.3177 0.3814 0.079 Uiso 1 1 calc R U . . .
C126 C 0.34026(18) 0.3220(2) 0.33254(12) 0.0596(10) Uani 1 1 d . . . . .
C127 C 0.35582(18) 0.2871(2) 0.30683(11) 0.0578(9) Uani 1 1 d D U . . .
C128 C 0.37397(18) 0.2265(2) 0.31301(11) 0.0580(10) Uani 1 1 d . . . . .
H120 H 0.3872 0.2039 0.2959 0.070 Uiso 1 1 calc R U . . .
C129 C 0.25535(19) 0.39683(19) 0.31327(13) 0.0614(11) Uani 1 1 d . . . . .
C130 C 0.2168(2) 0.4025(2) 0.33563(12) 0.0626(10) Uani 1 1 d D U . . .
C131 C 0.15565(19) 0.4081(2) 0.32335(13) 0.0645(11) Uani 1 1 d . . . . .
H121 H 0.1300 0.4110 0.3389 0.077 Uiso 1 1 calc R U . . .
C132 C 0.13165(18) 0.40953(18) 0.28910(13) 0.0608(11) Uani 1 1 d . . . . .
C133 C 0.16985(19) 0.4063(2) 0.26690(13) 0.0636(11) Uani 1 1 d . . . . .
C134 C 0.23098(19) 0.3997(2) 0.27886(13) 0.0633(11) Uani 1 1 d . . . . .
H122 H 0.2564 0.3971 0.2632 0.076 Uiso 1 1 calc R U . . .
C135 C 0.03837(17) 0.34897(19) 0.26769(12) 0.0571(10) Uani 1 1 d . . . . .
C136 C 0.02202(18) 0.3141(2) 0.29265(12) 0.0614(10) Uani 1 1 d D U . . .
C137 C 0.00020(17) 0.25443(19) 0.28566(12) 0.0588(10) Uani 1 1 d . . . . .
H123 H -0.0120 0.2313 0.3029 0.071 Uiso 1 1 calc R U . . .
C138 C -0.00368(18) 0.22906(19) 0.25385(12) 0.0578(10) Uani 1 1 d . . . . .
C139 C 0.01413(19) 0.2640(2) 0.22909(12) 0.0611(10) Uani 1 1 d D U . . .
C140 C 0.03323(18) 0.3235(2) 0.23603(12) 0.0622(11) Uani 1 1 d . . . . .
H124 H 0.0431 0.3476 0.2185 0.075 Uiso 1 1 calc R U . . .
O15 O -0.0002(8) 0.1143(13) 0.3107(3) 0.060(3) Uani 0.64(2) 1 d D U P D 1
C141 C 0.0127(7) 0.0921(11) 0.3442(3) 0.058(3) Uani 0.64(2) 1 d D U P D 1
H125 H 0.0538 0.1032 0.3556 0.069 Uiso 0.64(2) 1 calc R U P D 1
H126 H 0.0089 0.0470 0.3444 0.069 Uiso 0.64(2) 1 calc R U P D 1
C142 C -0.0317(9) 0.1213(11) 0.3620(3) 0.060(3) Uani 0.64(2) 1 d D U P D 1
H127 H -0.0301 0.1663 0.3596 0.072 Uiso 0.64(2) 1 calc R U P D 1
H128 H -0.0723 0.1075 0.3513 0.072 Uiso 0.64(2) 1 calc R U P D 1
C143 C -0.0186(5) 0.1047(6) 0.3988(3) 0.062(2) Uani 0.64(2) 1 d D U P D 1
H129 H -0.0179 0.0595 0.4010 0.075 Uiso 0.64(2) 1 calc R U P D 1
H130 H 0.0215 0.1200 0.4095 0.075 Uiso 0.64(2) 1 calc R U P D 1
C144 C -0.0628(4) 0.1300(5) 0.41739(19) 0.0666(18) Uani 0.64(2) 1 d D U P D 1
C145 C -0.0539(4) 0.1127(6) 0.4543(2) 0.081(2) Uani 0.64(2) 1 d D U P D 1
F71 F -0.0646(3) 0.1921(4) 0.41526(19) 0.0780(18) Uani 0.64(2) 1 d D U P D 1
F72 F -0.1195(3) 0.1118(4) 0.4022(2) 0.081(2) Uani 0.64(2) 1 d D U P D 1
F73 F -0.0932(3) 0.1391(6) 0.4693(2) 0.104(3) Uani 0.64(2) 1 d D U P D 1
F74 F -0.0594(3) 0.0525(5) 0.4573(2) 0.105(3) Uani 0.64(2) 1 d D U P D 1
F75 F -0.0004(3) 0.1284(5) 0.47075(18) 0.093(3) Uani 0.64(2) 1 d D U P D 1
O16 O 0.0038(16) 0.108(3) 0.3143(6) 0.070(6) Uani 0.36(2) 1 d D U P D 2
C146 C 0.0225(13) 0.0995(19) 0.3500(6) 0.060(6) Uani 0.36(2) 1 d D U P D 2
H131 H 0.0622 0.1181 0.3583 0.072 Uiso 0.36(2) 1 calc R U P D 2
H132 H 0.0250 0.0553 0.3554 0.072 Uiso 0.36(2) 1 calc R U P D 2
C147 C -0.0233(15) 0.130(2) 0.3663(5) 0.063(7) Uani 0.36(2) 1 d D U P D 2
H133 H -0.0243 0.1742 0.3610 0.076 Uiso 0.36(2) 1 calc R U P D 2
H134 H -0.0630 0.1128 0.3563 0.076 Uiso 0.36(2) 1 calc R U P D 2
C148 C -0.0117(10) 0.1221(12) 0.4041(5) 0.080(6) Uani 0.36(2) 1 d D U P D 2
H135 H -0.0141 0.0781 0.4094 0.096 Uiso 0.36(2) 1 calc R U P D 2
H136 H 0.0293 0.1360 0.4140 0.096 Uiso 0.36(2) 1 calc R U P D 2
C149 C -0.0544(8) 0.1567(11) 0.4204(3) 0.088(4) Uani 0.36(2) 1 d D U P D 2
C150 C -0.0464(7) 0.1484(13) 0.4585(3) 0.111(5) Uani 0.36(2) 1 d D U P D 2
F76 F -0.0521(10) 0.2176(10) 0.4149(4) 0.114(5) Uani 0.36(2) 1 d D U P D 2
F77 F -0.1121(7) 0.1410(13) 0.4072(5) 0.113(5) Uani 0.36(2) 1 d D U P D 2
F78 F -0.0843(8) 0.1814(16) 0.4708(4) 0.148(7) Uani 0.36(2) 1 d D U P D 2
F79 F -0.0527(11) 0.0900(13) 0.4654(5) 0.155(7) Uani 0.36(2) 1 d D U P D 2
F80 F 0.0071(7) 0.1662(14) 0.4733(4) 0.131(6) Uani 0.36(2) 1 d D U P D 2
O17 O 0.1489(10) 0.0482(12) 0.2262(4) 0.065(5) Uani 0.631(6) 1 d D U P E 1
C151 C 0.1343(9) 0.0726(13) 0.1926(5) 0.075(5) Uani 0.631(6) 1 d D U P E 1
H137 H 0.1273 0.1172 0.1932 0.090 Uiso 0.631(6) 1 calc R U P E 1
H138 H 0.0979 0.0529 0.1795 0.090 Uiso 0.631(6) 1 calc R U P E 1
C152 C 0.1872(6) 0.0590(9) 0.1770(3) 0.065(3) Uani 0.631(6) 1 d D U P E 1
H139 H 0.1942 0.0143 0.1771 0.078 Uiso 0.631(6) 1 calc R U P E 1
H140 H 0.2233 0.0787 0.1905 0.078 Uiso 0.631(6) 1 calc R U P E 1
C153 C 0.1765(4) 0.0827(5) 0.1404(2) 0.080(2) Uani 0.631(6) 1 d D U P E 1
H141 H 0.1491 0.0543 0.1256 0.096 Uiso 0.631(6) 1 calc R U P E 1
H142 H 0.1566 0.1231 0.1393 0.096 Uiso 0.631(6) 1 calc R U P E 1
C154 C 0.2322(3) 0.0890(4) 0.12724(18) 0.0768(16) Uani 0.631(6) 1 d D U P E 1
C155 C 0.2233(5) 0.1061(5) 0.0901(2) 0.102(2) Uani 0.631(6) 1 d D U P E 1
F81 F 0.2671(3) 0.1333(4) 0.1445(2) 0.0820(18) Uani 0.631(6) 1 d D U P E 1
F82 F 0.2667(3) 0.0386(3) 0.13268(15) 0.111(2) Uani 0.631(6) 1 d D U P E 1
F83 F 0.2746(3) 0.1119(4) 0.08066(17) 0.123(2) Uani 0.631(6) 1 d D U P E 1
F84 F 0.1922(5) 0.0635(5) 0.07126(16) 0.163(4) Uani 0.631(6) 1 d D U P E 1
F85 F 0.1971(5) 0.1587(5) 0.0847(2) 0.139(3) Uani 0.631(6) 1 d D U P E 1
O18 O 0.1421(16) 0.0390(19) 0.2241(7) 0.054(4) Uani 0.369(6) 1 d D U P E 2
C156 C 0.1367(12) 0.062(2) 0.1906(6) 0.060(5) Uani 0.369(6) 1 d D U P E 2
H143 H 0.1271 0.1065 0.1900 0.072 Uiso 0.369(6) 1 calc R U P E 2
H144 H 0.1045 0.0407 0.1748 0.072 Uiso 0.369(6) 1 calc R U P E 2
C157 C 0.1958(12) 0.0521(19) 0.1805(6) 0.088(7) Uani 0.369(6) 1 d D U P E 2
H145 H 0.2110 0.0109 0.1879 0.105 Uiso 0.369(6) 1 calc R U P E 2
H146 H 0.2250 0.0826 0.1921 0.105 Uiso 0.369(6) 1 calc R U P E 2
C158 C 0.1895(9) 0.0578(7) 0.1423(5) 0.093(4) Uani 0.369(6) 1 d D U P E 2
H147 H 0.2167 0.0284 0.1347 0.111 Uiso 0.369(6) 1 calc R U P E 2
H148 H 0.1483 0.0474 0.1308 0.111 Uiso 0.369(6) 1 calc R U P E 2
C159 C 0.2039(6) 0.1213(7) 0.1326(3) 0.107(3) Uani 0.369(6) 1 d D U P E 2
C160 C 0.2056(7) 0.1304(8) 0.0956(4) 0.120(4) Uani 0.369(6) 1 d D U P E 2
F86 F 0.1639(5) 0.1620(5) 0.1401(3) 0.120(3) Uani 0.369(6) 1 d D U P E 2
F87 F 0.2563(7) 0.1409(12) 0.1523(5) 0.154(7) Uani 0.369(6) 1 d D U P E 2
F88 F 0.1569(5) 0.1072(7) 0.0764(3) 0.122(4) Uani 0.369(6) 1 d D U P E 2
F89 F 0.2086(9) 0.1884(7) 0.0877(5) 0.157(6) Uani 0.369(6) 1 d D U P E 2
F90 F 0.2509(7) 0.1019(10) 0.0879(5) 0.175(7) Uani 0.369(6) 1 d D U P E 2
O19 O 0.20510(14) 0.01725(15) 0.35820(8) 0.0705(8) Uani 1 1 d . . . . .
C161 C 0.2175(2) 0.0281(3) 0.39351(13) 0.0744(13) Uani 1 1 d . . . . .
H149 H 0.2142 0.0722 0.3982 0.089 Uiso 1 1 calc R U . . .
H150 H 0.2583 0.0143 0.4039 0.089 Uiso 1 1 calc R U . . .
C162 C 0.1721(3) -0.0080(3) 0.40752(14) 0.0863(15) Uani 1 1 d . . . . .
H151 H 0.1743 -0.0515 0.4010 0.104 Uiso 1 1 calc R U . . .
H152 H 0.1318 0.0072 0.3971 0.104 Uiso 1 1 calc R U . . .
C163 C 0.1803(3) -0.0043(3) 0.44563(15) 0.0948(18) Uani 1 1 d . . . . .
H153 H 0.1594 -0.0393 0.4534 0.114 Uiso 1 1 calc R U . . .
H154 H 0.2232 -0.0087 0.4559 0.114 Uiso 1 1 calc R U . . .
C164 C 0.1585(3) 0.0527(4) 0.45808(16) 0.105(2) Uani 1 1 d . . . . .
C165 C 0.1601(3) 0.0550(6) 0.4963(2) 0.135(3) Uani 1 1 d . . . . .
F91 F 0.1892(2) 0.1017(2) 0.45173(10) 0.1232(13) Uani 1 1 d . . . . .
F92 F 0.10097(19) 0.0637(3) 0.44325(11) 0.154(2) Uani 1 1 d . . . . .
F93 F 0.1423(3) 0.1069(4) 0.50590(13) 0.173(2) Uani 1 1 d . . . . .
F94 F 0.1243(2) 0.0116(3) 0.50427(12) 0.166(2) Uani 1 1 d . . . . .
F95 F 0.2138(2) 0.0432(3) 0.51359(10) 0.154(2) Uani 1 1 d . . . . .
O20 O 0.36219(12) 0.09534(14) 0.28064(8) 0.0628(7) Uani 1 1 d . . . . .
C166 C 0.35308(19) 0.0774(2) 0.24623(11) 0.0587(10) Uani 1 1 d . . . . .
H155 H 0.3171 0.0976 0.2329 0.070 Uiso 1 1 calc R U . . .
H156 H 0.3474 0.0326 0.2442 0.070 Uiso 1 1 calc R U . . .
C167 C 0.40744(19) 0.0963(2) 0.23324(11) 0.0608(10) Uani 1 1 d . . . . .
H157 H 0.4433 0.0764 0.2470 0.073 Uiso 1 1 calc R U . . .
H158 H 0.4128 0.1411 0.2354 0.073 Uiso 1 1 calc R U . . .
C168 C 0.40047(19) 0.0778(2) 0.19647(11) 0.0595(10) Uani 1 1 d . . . . .
H159 H 0.3930 0.0332 0.1945 0.071 Uiso 1 1 calc R U . . .
H160 H 0.3651 0.0987 0.1830 0.071 Uiso 1 1 calc R U . . .
C169 C 0.45304(19) 0.0925(2) 0.18180(12) 0.0604(10) Uani 1 1 d . . . . .
C170 C 0.4489(2) 0.0700(3) 0.14571(13) 0.0730(12) Uani 1 1 d . . . . .
F96 F 0.46229(15) 0.15403(13) 0.18154(9) 0.0886(9) Uani 1 1 d . . . . .
F97 F 0.50358(11) 0.06799(15) 0.20045(7) 0.0802(8) Uani 1 1 d . . . . .
F98 F 0.49490(14) 0.08627(16) 0.13351(8) 0.0886(9) Uani 1 1 d . . . . .
F99 F 0.44585(16) 0.00903(15) 0.14491(9) 0.0951(10) Uani 1 1 d . . . . .
F100 F 0.40049(15) 0.0911(2) 0.12568(8) 0.1110(12) Uani 1 1 d . . . . .
O21 O 0.359(2) 0.202(2) 0.3995(7) 0.076(7) Uani 0.51(2) 1 d D U P F 1
C171 C 0.3299(15) 0.2286(13) 0.4242(7) 0.091(6) Uani 0.51(2) 1 d D U P F 1
H161 H 0.2925 0.2491 0.4129 0.109 Uiso 0.51(2) 1 calc R U P F 1
H162 H 0.3561 0.2596 0.4377 0.109 Uiso 0.51(2) 1 calc R U P F 1
C172 C 0.3163(11) 0.1780(15) 0.4472(7) 0.103(6) Uani 0.51(2) 1 d D U P F 1
H163 H 0.2949 0.1960 0.4637 0.123 Uiso 0.51(2) 1 calc R U P F 1
H164 H 0.2892 0.1481 0.4333 0.123 Uiso 0.51(2) 1 calc R U P F 1
C173 C 0.3707(9) 0.1441(9) 0.4664(5) 0.109(5) Uani 0.51(2) 1 d D U P F 1
H165 H 0.3933 0.1285 0.4499 0.130 Uiso 0.51(2) 1 calc R U P F 1
H166 H 0.3966 0.1737 0.4812 0.130 Uiso 0.51(2) 1 calc R U P F 1
C174 C 0.3582(7) 0.0915(8) 0.4878(4) 0.122(4) Uani 0.51(2) 1 d D U P F 1
C175 C 0.4129(7) 0.0583(10) 0.5078(5) 0.165(6) Uani 0.51(2) 1 d D U P F 1
F101 F 0.3281(10) 0.1105(10) 0.5112(4) 0.179(6) Uani 0.51(2) 1 d D U P F 1
F102 F 0.3238(8) 0.0485(8) 0.4683(5) 0.158(6) Uani 0.51(2) 1 d D U P F 1
F103 F 0.3972(9) 0.0138(10) 0.5262(6) 0.220(9) Uani 0.51(2) 1 d D U P F 1
F104 F 0.4427(6) 0.0344(9) 0.4866(6) 0.195(7) Uani 0.51(2) 1 d D U P F 1
F105 F 0.4470(9) 0.0973(11) 0.5282(6) 0.213(9) Uani 0.51(2) 1 d D U P F 1
O22 O 0.348(2) 0.2018(19) 0.3978(8) 0.067(4) Uani 0.49(2) 1 d D U P F 2
C176 C 0.3187(14) 0.2336(12) 0.4206(7) 0.074(4) Uani 0.49(2) 1 d D U P F 2
H167 H 0.2810 0.2517 0.4081 0.089 Uiso 0.49(2) 1 calc R U P F 2
H168 H 0.3443 0.2670 0.4322 0.089 Uiso 0.49(2) 1 calc R U P F 2
C177 C 0.3061(10) 0.1876(14) 0.4465(7) 0.087(4) Uani 0.49(2) 1 d D U P F 2
H169 H 0.2797 0.2068 0.4599 0.104 Uiso 0.49(2) 1 calc R U P F 2
H170 H 0.2846 0.1522 0.4344 0.104 Uiso 0.49(2) 1 calc R U P F 2
C178 C 0.3617(8) 0.1650(10) 0.4702(5) 0.099(5) Uani 0.49(2) 1 d D U P F 2
H171 H 0.3888 0.1469 0.4568 0.118 Uiso 0.49(2) 1 calc R U P F 2
H172 H 0.3825 0.2001 0.4830 0.118 Uiso 0.49(2) 1 calc R U P F 2
C179 C 0.3485(6) 0.1182(9) 0.4946(4) 0.123(4) Uani 0.49(2) 1 d D U P F 2
C180 C 0.4010(7) 0.0965(11) 0.5210(4) 0.155(6) Uani 0.49(2) 1 d D U P F 2
F106 F 0.3079(7) 0.1398(10) 0.5115(4) 0.149(5) Uani 0.49(2) 1 d D U P F 2
F107 F 0.3224(9) 0.0674(8) 0.4776(5) 0.132(4) Uani 0.49(2) 1 d D U P F 2
F108 F 0.4415(7) 0.0719(12) 0.5062(5) 0.177(7) Uani 0.49(2) 1 d D U P F 2
F109 F 0.4256(8) 0.1424(13) 0.5400(3) 0.198(7) Uani 0.49(2) 1 d D U P F 2
F110 F 0.3841(8) 0.0561(13) 0.5413(5) 0.221(9) Uani 0.49(2) 1 d D U P F 2
O23 O 0.3495(13) 0.3136(7) 0.2757(3) 0.057(2) Uani 0.707(13) 1 d D U P G 1
C181 C 0.3593(10) 0.2759(8) 0.2480(3) 0.056(3) Uani 0.707(13) 1 d D U P G 1
H173 H 0.3324 0.2400 0.2452 0.067 Uiso 0.707(13) 1 calc R U P G 1
H174 H 0.4009 0.2611 0.2526 0.067 Uiso 0.707(13) 1 calc R U P G 1
C182 C 0.3467(14) 0.3148(10) 0.2164(3) 0.072(5) Uani 0.707(13) 1 d D U P G 1
H175 H 0.3730 0.3512 0.2198 0.086 Uiso 0.707(13) 1 calc R U P G 1
H176 H 0.3049 0.3292 0.2121 0.086 Uiso 0.707(13) 1 calc R U P G 1
C183 C 0.3570(8) 0.2787(7) 0.1862(2) 0.073(3) Uani 0.707(13) 1 d D U P G 1
H177 H 0.3992 0.2657 0.1904 0.087 Uiso 0.707(13) 1 calc R U P G 1
H178 H 0.3320 0.2414 0.1837 0.087 Uiso 0.707(13) 1 calc R U P G 1
C184 C 0.3428(3) 0.3142(4) 0.15411(19) 0.0752(16) Uani 0.707(13) 1 d D U P G 1
C185 C 0.3528(4) 0.2804(4) 0.1227(2) 0.0848(17) Uani 0.707(13) 1 d D U P G 1
F111 F 0.2861(3) 0.3348(4) 0.14751(15) 0.112(3) Uani 0.707(13) 1 d D U P G 1
F112 F 0.3771(3) 0.3659(2) 0.15691(15) 0.0905(17) Uani 0.707(13) 1 d D U P G 1
F113 F 0.3445(4) 0.3166(4) 0.09643(15) 0.118(2) Uani 0.707(13) 1 d D U P G 1
F114 F 0.4077(3) 0.2605(4) 0.1276(2) 0.101(2) Uani 0.707(13) 1 d D U P G 1
F115 F 0.3181(5) 0.2332(5) 0.1163(2) 0.137(3) Uani 0.707(13) 1 d D U P G 1
O24 O 0.357(3) 0.3181(17) 0.2776(7) 0.064(8) Uani 0.293(13) 1 d D U P G 2
C186 C 0.368(3) 0.281(2) 0.2504(7) 0.059(8) Uani 0.293(13) 1 d D U P G 2
H179 H 0.3491 0.2405 0.2506 0.071 Uiso 0.293(13) 1 calc R U P G 2
H180 H 0.4117 0.2746 0.2528 0.071 Uiso 0.293(13) 1 calc R U P G 2
C187 C 0.343(3) 0.3138(19) 0.2175(5) 0.056(8) Uani 0.293(13) 1 d D U P G 2
H181 H 0.3619 0.3547 0.2177 0.068 Uiso 0.293(13) 1 calc R U P G 2
H182 H 0.2998 0.3197 0.2152 0.068 Uiso 0.293(13) 1 calc R U P G 2
C188 C 0.3546(13) 0.2773(13) 0.1876(4) 0.055(5) Uani 0.293(13) 1 d D U P G 2
H183 H 0.3977 0.2785 0.1878 0.065 Uiso 0.293(13) 1 calc R U P G 2
H184 H 0.3436 0.2341 0.1903 0.065 Uiso 0.293(13) 1 calc R U P G 2
C189 C 0.3209(8) 0.3004(7) 0.1543(4) 0.075(4) Uani 0.293(13) 1 d D U P G 2
C190 C 0.3389(8) 0.2725(7) 0.1235(4) 0.079(4) Uani 0.293(13) 1 d D U P G 2
F116 F 0.2620(6) 0.2891(8) 0.1508(3) 0.099(5) Uani 0.293(13) 1 d D U P G 2
F117 F 0.3290(13) 0.3618(5) 0.1518(3) 0.119(8) Uani 0.293(13) 1 d D U P G 2
F118 F 0.3038(11) 0.2896(9) 0.0951(3) 0.128(7) Uani 0.293(13) 1 d D U P G 2
F119 F 0.3936(10) 0.2890(12) 0.1216(6) 0.131(8) Uani 0.293(13) 1 d D U P G 2
F120 F 0.3377(7) 0.2131(6) 0.1251(5) 0.085(4) Uani 0.293(13) 1 d D U P G 2
O25 O 0.2459(7) 0.3964(9) 0.3688(2) 0.063(3) Uani 0.600(10) 1 d D U P H 1
C191 C 0.2078(5) 0.4042(5) 0.3920(2) 0.065(2) Uani 0.600(10) 1 d D U P H 1
H185 H 0.1773 0.3716 0.3889 0.078 Uiso 0.600(10) 1 calc R U P H 1
H186 H 0.1874 0.4443 0.3884 0.078 Uiso 0.600(10) 1 calc R U P H 1
C192 C 0.2468(4) 0.4010(5) 0.42729(19) 0.073(2) Uani 0.600(10) 1 d D U P H 1
H187 H 0.2637 0.3593 0.4314 0.087 Uiso 0.600(10) 1 calc R U P H 1
H188 H 0.2803 0.4302 0.4291 0.087 Uiso 0.600(10) 1 calc R U P H 1
C193 C 0.2110(4) 0.4163(5) 0.45362(19) 0.079(2) Uani 0.600(10) 1 d D U P H 1
H189 H 0.1939 0.4577 0.4488 0.095 Uiso 0.600(10) 1 calc R U P H 1
H190 H 0.1773 0.3872 0.4511 0.095 Uiso 0.600(10) 1 calc R U P H 1
C194 C 0.2445(4) 0.4146(5) 0.4897(2) 0.088(2) Uani 0.600(10) 1 d D U P H 1
C195 C 0.2676(4) 0.3526(5) 0.5035(2) 0.101(2) Uani 0.600(10) 1 d D U P H 1
F121 F 0.2084(3) 0.4332(4) 0.51068(17) 0.124(3) Uani 0.600(10) 1 d D U P H 1
F122 F 0.2926(3) 0.4521(4) 0.4938(2) 0.105(3) Uani 0.600(10) 1 d D U P H 1
F123 F 0.2916(6) 0.3556(7) 0.5367(2) 0.128(3) Uani 0.600(10) 1 d D U P H 1
F124 F 0.3109(4) 0.3331(4) 0.48772(17) 0.105(2) Uani 0.600(10) 1 d D U P H 1
F125 F 0.2245(4) 0.3115(4) 0.5005(3) 0.125(3) Uani 0.600(10) 1 d D U P H 1
O26 O 0.2387(10) 0.4098(14) 0.3707(3) 0.069(4) Uani 0.400(10) 1 d D U P H 2
C196 C 0.2055(9) 0.4311(10) 0.3947(4) 0.090(5) Uani 0.400(10) 1 d D U P H 2
H191 H 0.1733 0.4014 0.3955 0.108 Uiso 0.400(10) 1 calc R U P H 2
H192 H 0.1866 0.4705 0.3867 0.108 Uiso 0.400(10) 1 calc R U P H 2
C197 C 0.2418(7) 0.4398(8) 0.4300(3) 0.097(4) Uani 0.400(10) 1 d D U P H 2
H193 H 0.2795 0.4604 0.4286 0.116 Uiso 0.400(10) 1 calc R U P H 2
H194 H 0.2198 0.4674 0.4424 0.116 Uiso 0.400(10) 1 calc R U P H 2
C198 C 0.2565(9) 0.3821(8) 0.4502(3) 0.121(5) Uani 0.400(10) 1 d D U P H 2
H195 H 0.2210 0.3552 0.4453 0.145 Uiso 0.400(10) 1 calc R U P H 2
H196 H 0.2888 0.3608 0.4420 0.145 Uiso 0.400(10) 1 calc R U P H 2
C199 C 0.2751(7) 0.3884(7) 0.4874(3) 0.112(4) Uani 0.400(10) 1 d D U P H 2
C200 C 0.2922(8) 0.3303(7) 0.5079(4) 0.137(4) Uani 0.400(10) 1 d D U P H 2
F126 F 0.3206(7) 0.4282(7) 0.4961(4) 0.141(5) Uani 0.400(10) 1 d D U P H 2
F127 F 0.2299(7) 0.4150(8) 0.5000(5) 0.167(6) Uani 0.400(10) 1 d D U P H 2
F128 F 0.3376(8) 0.3069(7) 0.4972(4) 0.145(5) Uani 0.400(10) 1 d D U P H 2
F129 F 0.2481(9) 0.2899(8) 0.5036(7) 0.181(7) Uani 0.400(10) 1 d D U P H 2
F130 F 0.3077(13) 0.3422(12) 0.5405(4) 0.181(8) Uani 0.400(10) 1 d D U P H 2
O27 O 0.14288(14) 0.41340(17) 0.23339(9) 0.0753(9) Uani 1 1 d . . . . .
C201 C 0.1730(2) 0.3971(2) 0.20862(14) 0.0724(12) Uani 1 1 d . . . . .
H197 H 0.1805 0.3525 0.2091 0.087 Uiso 1 1 calc R U . . .
H198 H 0.2117 0.4187 0.2120 0.087 Uiso 1 1 calc R U . . .
C202 C 0.1323(2) 0.4160(2) 0.17443(14) 0.0735(13) Uani 1 1 d . . . . .
H199 H 0.0922 0.3981 0.1728 0.088 Uiso 1 1 calc R U . . .
H200 H 0.1281 0.4611 0.1736 0.088 Uiso 1 1 calc R U . . .
C203 C 0.1568(2) 0.3951(3) 0.14525(14) 0.0797(14) Uani 1 1 d . . . . .
H201 H 0.1664 0.3509 0.1479 0.096 Uiso 1 1 calc R U . . .
H202 H 0.1943 0.4174 0.1452 0.096 Uiso 1 1 calc R U . . .
C204 C 0.1142(3) 0.4052(3) 0.11224(15) 0.0842(15) Uani 1 1 d . . . . .
C205 C 0.1351(4) 0.3823(4) 0.0824(2) 0.115(2) Uani 1 1 d . . . . .
F131 F 0.06011(14) 0.37782(17) 0.11211(9) 0.0966(9) Uani 1 1 d . . . . .
F132 F 0.10245(17) 0.46651(17) 0.10708(9) 0.1009(10) Uani 1 1 d . . . . .
F133 F 0.0963(2) 0.3935(3) 0.05398(11) 0.1455(17) Uani 1 1 d . . . . .
F134 F 0.1866(2) 0.4086(3) 0.08055(11) 0.1382(16) Uani 1 1 d . . . . .
F135 F 0.1436(3) 0.3218(3) 0.08416(14) 0.1491(18) Uani 1 1 d . . . . .
O28 O 0.0268(9) 0.3458(5) 0.32259(17) 0.058(2) Uani 0.634(3) 1 d D U P I 1
C206 C 0.0197(8) 0.3092(5) 0.3506(2) 0.062(2) Uani 0.634(3) 1 d D U P I 1
H203 H 0.0488 0.2752 0.3544 0.075 Uiso 0.634(3) 1 calc R U P I 1
H204 H -0.0210 0.2921 0.3470 0.075 Uiso 0.634(3) 1 calc R U P I 1
C207 C 0.0311(3) 0.3532(4) 0.38001(17) 0.0643(15) Uani 0.634(3) 1 d D U P I 1
H205 H 0.0034 0.3882 0.3745 0.077 Uiso 0.634(3) 1 calc R U P I 1
H206 H 0.0721 0.3693 0.3828 0.077 Uiso 0.634(3) 1 calc R U P I 1
C208 C 0.0240(3) 0.3258(4) 0.41334(19) 0.0787(16) Uani 0.634(3) 1 d D U P I 1
H207 H 0.0242 0.3596 0.4296 0.094 Uiso 0.634(3) 1 calc R U P I 1
H208 H -0.0155 0.3059 0.4098 0.094 Uiso 0.634(3) 1 calc R U P I 1
C209 C 0.0697(3) 0.2805(4) 0.42889(18) 0.0824(15) Uani 0.634(3) 1 d D U P I 1
C210 C 0.0728(5) 0.2712(5) 0.4666(2) 0.114(2) Uani 0.634(3) 1 d D U P I 1
F136 F 0.1245(2) 0.2972(2) 0.42557(13) 0.0912(14) Uani 0.634(3) 1 d D U P I 1
F137 F 0.0598(2) 0.2249(2) 0.41365(13) 0.0913(13) Uani 0.634(3) 1 d D U P I 1
F138 F 0.1087(4) 0.2277(4) 0.47935(16) 0.147(2) Uani 0.634(3) 1 d D U P I 1
F139 F 0.0196(3) 0.2579(4) 0.47245(15) 0.139(2) Uani 0.634(3) 1 d D U P I 1
F140 F 0.0916(4) 0.3228(4) 0.48301(16) 0.133(3) Uani 0.634(3) 1 d D U P I 1
O29 O 0.0335(15) 0.3314(9) 0.3274(3) 0.061(4) Uani 0.192(3) 1 d D U P I 2
C211 C 0.028(3) 0.2932(15) 0.3553(6) 0.083(8) Uani 0.192(3) 1 d D U P I 2
H209 H 0.0469 0.2532 0.3536 0.100 Uiso 0.192(3) 1 calc R U P I 2
H210 H -0.0151 0.2859 0.3550 0.100 Uiso 0.192(3) 1 calc R U P I 2
C212 C 0.0568(19) 0.3249(19) 0.3879(6) 0.113(11) Uani 0.192(3) 1 d D U P I 2
H211 H 0.0681 0.2936 0.4059 0.136 Uiso 0.192(3) 1 calc R U P I 2
H212 H 0.0937 0.3450 0.3847 0.136 Uiso 0.192(3) 1 calc R U P I 2
C213 C 0.0179(15) 0.3715(18) 0.3995(8) 0.128(10) Uani 0.192(3) 1 d D U P I 2
H213 H 0.0053 0.4014 0.3810 0.154 Uiso 0.192(3) 1 calc R U P I 2
H214 H -0.0184 0.3507 0.4032 0.154 Uiso 0.192(3) 1 calc R U P I 2
C214 C 0.0446(9) 0.4061(10) 0.4308(5) 0.124(6) Uani 0.192(3) 1 d D U P I 2
C215 C 0.0554(10) 0.3708(10) 0.4639(5) 0.123(6) Uani 0.192(3) 1 d D U P I 2
F141 F 0.0972(9) 0.4336(12) 0.4290(6) 0.126(6) Uani 0.192(3) 1 d D U P I 2
F142 F 0.0070(11) 0.4523(13) 0.4346(7) 0.136(8) Uani 0.192(3) 1 d D U P I 2
F143 F 0.0748(12) 0.4075(13) 0.4896(6) 0.169(9) Uani 0.192(3) 1 d D U P I 2
F144 F 0.0979(11) 0.3304(12) 0.4637(7) 0.144(8) Uani 0.192(3) 1 d D U P I 2
F145 F 0.0082(11) 0.3413(15) 0.4694(8) 0.178(11) Uani 0.192(3) 1 d D U P I 2
O30 O 0.0335(15) 0.3314(9) 0.3274(3) 0.061(4) Uani 0.174(3) 1 d D U P I 3
C216 C 0.017(3) 0.2939(18) 0.3529(6) 0.073(9) Uani 0.174(3) 1 d D U P I 3
H215 H 0.0283 0.2510 0.3497 0.088 Uiso 0.174(3) 1 calc R U P I 3
H216 H -0.0270 0.2952 0.3503 0.088 Uiso 0.174(3) 1 calc R U P I 3
C217 C 0.0457(15) 0.3142(12) 0.3881(5) 0.069(6) Uani 0.174(3) 1 d D U P I 3
H217 H 0.0359 0.2840 0.4043 0.082 Uiso 0.174(3) 1 calc R U P I 3
H218 H 0.0894 0.3132 0.3902 0.082 Uiso 0.174(3) 1 calc R U P I 3
C218 C 0.0290(13) 0.3765(12) 0.3986(5) 0.075(6) Uani 0.174(3) 1 d D U P I 3
H219 H -0.0149 0.3800 0.3933 0.090 Uiso 0.174(3) 1 calc R U P I 3
H220 H 0.0447 0.4076 0.3849 0.090 Uiso 0.174(3) 1 calc R U P I 3
C219 C 0.0517(8) 0.3907(8) 0.4353(5) 0.088(5) Uani 0.174(3) 1 d D U P I 3
C220 C 0.0463(10) 0.4573(8) 0.4452(5) 0.097(5) Uani 0.174(3) 1 d D U P I 3
F146 F 0.1104(7) 0.3779(10) 0.4452(5) 0.103(5) Uani 0.174(3) 1 d D U P I 3
F147 F 0.0242(10) 0.3561(10) 0.4551(5) 0.105(6) Uani 0.174(3) 1 d D U P I 3
F148 F 0.0641(15) 0.4654(14) 0.4780(4) 0.129(9) Uani 0.174(3) 1 d D U P I 3
F149 F -0.0098(11) 0.4762(16) 0.4366(8) 0.139(11) Uani 0.174(3) 1 d D U P I 3
F150 F 0.0801(12) 0.4904(11) 0.4301(5) 0.125(7) Uani 0.174(3) 1 d D U P I 3
O31 O 0.0138(7) 0.2403(5) 0.1970(2) 0.0643(18) Uani 0.702(5) 1 d D U P J 1
C221 C 0.0468(4) 0.2709(4) 0.1758(2) 0.0676(19) Uani 0.702(5) 1 d D U P J 1
H221 H 0.0859 0.2841 0.1892 0.081 Uiso 0.702(5) 1 calc R U P J 1
H222 H 0.0249 0.3076 0.1656 0.081 Uiso 0.702(5) 1 calc R U P J 1
C222 C 0.0555(3) 0.2276(3) 0.14857(17) 0.0708(16) Uani 0.702(5) 1 d D U P J 1
H223 H 0.0835 0.2463 0.1360 0.085 Uiso 0.702(5) 1 calc R U P J 1
H224 H 0.0742 0.1897 0.1593 0.085 Uiso 0.702(5) 1 calc R U P J 1
C223 C -0.0001(4) 0.2104(4) 0.1238(2) 0.0781(19) Uani 0.702(5) 1 d D U P J 1
H225 H -0.0290 0.1931 0.1363 0.094 Uiso 0.702(5) 1 calc R U P J 1
H226 H -0.0181 0.2479 0.1122 0.094 Uiso 0.702(5) 1 calc R U P J 1
C224 C 0.0097(4) 0.1652(4) 0.09795(18) 0.0863(15) Uani 0.702(5) 1 d D U P J 1
C225 C -0.0464(4) 0.1477(5) 0.0718(2) 0.1031(19) Uani 0.702(5) 1 d D U P J 1
F151 F 0.0330(2) 0.1127(2) 0.11189(15) 0.0960(15) Uani 0.702(5) 1 d D U P J 1
F152 F 0.0483(3) 0.1866(3) 0.07966(15) 0.1208(19) Uani 0.702(5) 1 d D U P J 1
F153 F -0.0356(3) 0.1077(3) 0.04968(15) 0.141(2) Uani 0.702(5) 1 d D U P J 1
F154 F -0.0714(3) 0.1966(3) 0.05523(15) 0.140(2) Uani 0.702(5) 1 d D U P J 1
F155 F -0.0853(3) 0.1238(3) 0.08782(15) 0.1236(18) Uani 0.702(5) 1 d D U P J 1
O32 O 0.0027(16) 0.2268(12) 0.1998(5) 0.064(4) Uani 0.298(5) 1 d D U P J 2
C226 C 0.0258(9) 0.2528(8) 0.1726(4) 0.064(4) Uani 0.298(5) 1 d D U P J 2
H227 H 0.0692 0.2599 0.1798 0.077 Uiso 0.298(5) 1 calc R U P J 2
H228 H 0.0060 0.2923 0.1654 0.077 Uiso 0.298(5) 1 calc R U P J 2
C227 C 0.0128(8) 0.2069(7) 0.1441(4) 0.063(3) Uani 0.298(5) 1 d D U P J 2
H229 H -0.0300 0.1960 0.1397 0.076 Uiso 0.298(5) 1 calc R U P J 2
H230 H 0.0359 0.1692 0.1513 0.076 Uiso 0.298(5) 1 calc R U P J 2
C228 C 0.0278(8) 0.2299(7) 0.1114(3) 0.082(4) Uani 0.298(5) 1 d D U P J 2
H231 H 0.0066 0.2688 0.1046 0.098 Uiso 0.298(5) 1 calc R U P J 2
H232 H 0.0711 0.2378 0.1150 0.098 Uiso 0.298(5) 1 calc R U P J 2
C229 C 0.0098(8) 0.1832(8) 0.0838(4) 0.120(5) Uani 0.298(5) 1 d D U P J 2
C230 C 0.0177(9) 0.2053(8) 0.0497(4) 0.141(5) Uani 0.298(5) 1 d D U P J 2
F156 F 0.0438(7) 0.1324(7) 0.0911(4) 0.124(5) Uani 0.298(5) 1 d D U P J 2
F157 F -0.0488(7) 0.1681(10) 0.0801(5) 0.153(6) Uani 0.298(5) 1 d D U P J 2
F158 F 0.0731(8) 0.2206(9) 0.0516(5) 0.174(6) Uani 0.298(5) 1 d D U P J 2
F159 F -0.0144(11) 0.2556(9) 0.0411(5) 0.209(9) Uani 0.298(5) 1 d D U P J 2
F160 F 0.0005(11) 0.1650(9) 0.0262(4) 0.204(8) Uani 0.298(5) 1 d D U P J 2
C231 C 0.1705(4) 0.1581(4) 0.8450(2) 0.129(3) Uani 1 1 d D . . . .
H233 H 0.1793 0.1364 0.8667 0.194 Uiso 1 1 calc R U . . .
H234 H 0.1896 0.1984 0.8476 0.194 Uiso 1 1 calc R U . . .
H235 H 0.1273 0.1632 0.8376 0.194 Uiso 1 1 calc R U . . .
C232 C 0.1933(3) 0.1223(3) 0.8195(2) 0.110(2) Uani 1 1 d D . . . .
H236 H 0.1746 0.0813 0.8180 0.132 Uiso 1 1 calc R U . . .
H237 H 0.2366 0.1164 0.8279 0.132 Uiso 1 1 calc R U . . .
C233 C 0.1842(3) 0.1475(3) 0.7846(2) 0.105(2) Uani 1 1 d D . . . .
H238 H 0.1408 0.1500 0.7753 0.126 Uiso 1 1 calc R U . . .
H239 H 0.1999 0.1899 0.7862 0.126 Uiso 1 1 calc R U . . .
C234 C 0.2118(3) 0.1135(3) 0.76008(19) 0.103(2) Uani 1 1 d D . . . .
H240 H 0.1948 0.0717 0.7574 0.123 Uiso 1 1 calc R U . . .
H241 H 0.2550 0.1095 0.7696 0.123 Uiso 1 1 calc R U . . .
C235 C 0.2033(3) 0.1424(3) 0.7260(2) 0.109(2) Uani 1 1 d D . . . .
H242 H 0.2227 0.1174 0.7114 0.163 Uiso 1 1 calc R U . . .
H243 H 0.1606 0.1455 0.7161 0.163 Uiso 1 1 calc R U . . .
H244 H 0.2210 0.1834 0.7282 0.163 Uiso 1 1 calc R U . . .
C236 C 0.1745(4) 0.1983(5) 0.3580(3) 0.146(3) Uani 1 1 d . . . . .
H245 H 0.1601 0.2240 0.3745 0.219 Uiso 1 1 calc R U . . .
H246 H 0.1494 0.1618 0.3532 0.219 Uiso 1 1 calc R U . . .
H247 H 0.2157 0.1861 0.3673 0.219 Uiso 1 1 calc R U . . .
C237 C 0.1719(5) 0.2313(5) 0.3282(3) 0.166(5) Uani 1 1 d . . . . .
H248 H 0.1958 0.2688 0.3345 0.199 Uiso 1 1 calc R U . . .
H249 H 0.1301 0.2447 0.3205 0.199 Uiso 1 1 calc R U . . .
C238 C 0.1903(3) 0.2056(3) 0.2988(3) 0.124(3) Uani 1 1 d . . . . .
H250 H 0.2327 0.1943 0.3067 0.148 Uiso 1 1 calc R U . . .
H251 H 0.1682 0.1667 0.2939 0.148 Uiso 1 1 calc R U . . .
C239 C 0.1866(5) 0.2343(5) 0.2675(3) 0.174(5) Uani 1 1 d . . . . .
H252 H 0.2090 0.2731 0.2723 0.209 Uiso 1 1 calc R U . . .
H253 H 0.1443 0.2460 0.2596 0.209 Uiso 1 1 calc R U . . .
C240 C 0.2042(4) 0.2088(4) 0.2391(3) 0.140(3) Uani 1 1 d . . . . .
H254 H 0.1969 0.2384 0.2204 0.211 Uiso 1 1 calc R U . . .
H255 H 0.2468 0.1989 0.2449 0.211 Uiso 1 1 calc R U . . .
H256 H 0.1813 0.1715 0.2321 0.211 Uiso 1 1 calc R U . . .
C241 C 0.484(3) -0.009(3) 1.0623(9) 0.165(16) Uani 0.26 1 d D U P K -1
H257 H 0.4569 -0.0260 1.0758 0.247 Uiso 0.26 1 calc R U P K -1
H258 H 0.5233 -0.0265 1.0694 0.247 Uiso 0.26 1 calc R U P K -1
H259 H 0.4859 0.0358 1.0656 0.247 Uiso 0.26 1 calc R U P K -1
C242 C 0.460(2) -0.022(3) 1.0269(9) 0.148(12) Uani 0.26 1 d D U P K -1
H260 H 0.4194 -0.0054 1.0219 0.178 Uiso 0.26 1 calc R U P K -1
H261 H 0.4564 -0.0670 1.0256 0.178 Uiso 0.26 1 calc R U P K -1
C243 C 0.4860(15) -0.005(2) 0.9979(9) 0.129(9) Uani 0.26 1 d D U P K -1
H262 H 0.5259 -0.0233 1.0003 0.155 Uiso 0.26 1 calc R U P K -1
H263 H 0.4908 0.0405 0.9976 0.155 Uiso 0.26 1 calc R U P K -1
C244 C 0.4467(16) -0.0252(17) 0.9655(8) 0.153(10) Uani 0.26 1 d D U P K -1
H264 H 0.4435 -0.0703 0.9661 0.183 Uiso 0.26 1 calc R U P K -1
H265 H 0.4063 -0.0083 0.9644 0.183 Uiso 0.26 1 calc R U P K -1
C245 C 0.466(2) -0.008(2) 0.9342(9) 0.171(15) Uani 0.26 1 d D U P K -1
H266 H 0.4371 -0.0235 0.9146 0.257 Uiso 0.26 1 calc R U P K -1
H267 H 0.4679 0.0369 0.9328 0.257 Uiso 0.26 1 calc R U P K -1
H268 H 0.5052 -0.0253 0.9345 0.257 Uiso 0.26 1 calc R U P K -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'
O O 0.0492 0.0322 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 C1 C6 110.8(3) . . ?
C33 C1 H1 109.5 . . ?
C6 C1 H1 109.5 . . ?
C33 C1 H2 109.5 . . ?
C6 C1 H2 109.5 . . ?
H1 C1 H2 108.1 . . ?
C9 C2 C12 113.2(4) . . ?
C9 C2 H3 108.9 . . ?
C12 C2 H3 108.9 . . ?
C9 C2 H4 108.9 . . ?
C12 C2 H4 108.9 . . ?
H3 C2 H4 107.7 . . ?
C15 C3 C18 110.4(4) . . ?
C15 C3 H5 109.6 . . ?
C18 C3 H5 109.6 . . ?
C15 C3 H6 109.6 . . ?
C18 C3 H6 109.6 . . ?
H5 C3 H6 108.1 . . ?
C24 C4 C21 113.5(3) . . ?
C24 C4 H7 108.9 . . ?
C21 C4 H7 108.9 . . ?
C24 C4 H8 108.9 . . ?
C21 C4 H8 108.9 . . ?
H7 C4 H8 107.7 . . ?
C27 C5 C30 110.3(3) . . ?
C27 C5 H9 109.6 . . ?
C30 C5 H9 109.6 . . ?
C27 C5 H10 109.6 . . ?
C30 C5 H10 109.6 . . ?
H9 C5 H10 108.1 . . ?
C7 C6 C11 117.7(5) . . ?
C7 C6 C1 122.2(4) . . ?
C11 C6 C1 120.0(4) . . ?
C8 C7 C6 121.6(4) . . ?
C8 C7 O3 110.4(17) . . ?
C6 C7 O3 128.0(17) . . ?
C8 C7 O2 128.0(11) . . ?
C6 C7 O2 110.3(11) . . ?
C8 C7 O1 123.6(10) . . ?
C6 C7 O1 114.4(10) . . ?
C7 C8 C9 121.4(5) . . ?
C7 C8 H11 119.3 . . ?
C9 C8 H11 119.3 . . ?
C10 C9 C8 117.1(4) . . ?
C10 C9 C2 120.3(4) . . ?
C8 C9 C2 122.6(4) . . ?
O4 C10 C11 123.1(4) . . ?
O4 C10 C9 115.9(4) . . ?
C11 C10 C9 121.0(4) . . ?
C6 C11 C10 121.1(5) . . ?
C6 C11 H12 119.4 . . ?
C10 C11 H12 119.4 . . ?
C13 C12 C17 118.3(4) . . ?
C13 C12 C2 121.0(4) . . ?
C17 C12 C2 120.7(4) . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 O5 115.6(4) . . ?
C14 C13 O5 123.7(5) . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H13 119.4 . . ?
C13 C14 H13 119.4 . . ?
C14 C15 C16 118.3(5) . . ?
C14 C15 C3 120.8(4) . . ?
C16 C15 C3 120.7(4) . . ?
O6 C16 C15 115.0(4) . . ?
O6 C16 C17 124.6(4) . . ?
C15 C16 C17 120.4(4) . . ?
C12 C17 C16 120.9(5) . . ?
C12 C17 H14 119.5 . . ?
C16 C17 H14 119.5 . . ?
C23 C18 C19 118.3(4) . . ?
C23 C18 C3 120.4(4) . . ?
C19 C18 C3 121.3(4) . . ?
C20 C19 O8 122.3(13) . . ?
C20 C19 O7 124.0(7) . . ?
C20 C19 C18 120.2(4) . . ?
O8 C19 C18 116.5(12) . . ?
O7 C19 C18 115.6(7) . . ?
C19 C20 C21 121.6(4) . . ?
C19 C20 H15 119.2 . . ?
C21 C20 H15 119.2 . . ?
C22 C21 C20 118.1(4) . . ?
C22 C21 C4 120.9(4) . . ?
C20 C21 C4 121.0(4) . . ?
O9 C22 C23 123.3(4) . . ?
O9 C22 C21 116.2(4) . . ?
C23 C22 C21 120.6(4) . . ?
C22 C23 C18 121.1(4) . . ?
C22 C23 H16 119.4 . . ?
C18 C23 H16 119.4 . . ?
C29 C24 C25 118.5(4) . . ?
C29 C24 C4 121.1(4) . . ?
C25 C24 C4 120.5(4) . . ?
O10 C25 C26 123.3(4) . . ?
O10 C25 C24 116.3(4) . . ?
C26 C25 C24 120.3(4) . . ?
C27 C26 C25 121.4(4) . . ?
C27 C26 H17 119.3 . . ?
C25 C26 H17 119.3 . . ?
C26 C27 C28 118.6(4) . . ?
C26 C27 C5 121.0(4) . . ?
C28 C27 C5 120.4(4) . . ?
O11 C28 C29 124.3(4) . . ?
O11 C28 C27 116.0(4) . . ?
C29 C28 C27 119.7(4) . . ?
C24 C29 C28 121.4(4) . . ?
C24 C29 H18 119.3 . . ?
C28 C29 H18 119.3 . . ?
C35 C30 C31 118.3(4) . . ?
C35 C30 C5 120.3(4) . . ?
C31 C30 C5 121.4(4) . . ?
O12 C31 C32 126.9(6) . . ?
O12 C31 C30 113.2(5) . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 O13 114.8(12) . . ?
C30 C31 O13 124.5(13) . . ?
C33 C32 C31 121.7(4) . . ?
C33 C32 H19 119.1 . . ?
C31 C32 H19 119.1 . . ?
C32 C33 C34 118.4(4) . . ?
C32 C33 C1 120.4(4) . . ?
C34 C33 C1 121.1(4) . . ?
O14 C34 C33 115.8(4) . . ?
O14 C34 C35 123.4(4) . . ?
C33 C34 C35 120.7(4) . . ?
C34 C35 C30 120.9(4) . . ?
C34 C35 H20 119.5 . . ?
C30 C35 H20 119.5 . . ?
C7 O1 C36 119.3(16) . . ?
O1 C36 C37 107.4(13) . . ?
O1 C36 H21 110.2 . . ?
C37 C36 H21 110.2 . . ?
O1 C36 H22 110.2 . . ?
C37 C36 H22 110.2 . . ?
H21 C36 H22 108.5 . . ?
C38 C37 C36 115.6(14) . . ?
C38 C37 H23 108.4 . . ?
C36 C37 H23 108.4 . . ?
C38 C37 H24 108.4 . . ?
C36 C37 H24 108.4 . . ?
H23 C37 H24 107.4 . . ?
C39 C38 C37 115.5(11) . . ?
C39 C38 H25 108.4 . . ?
C37 C38 H25 108.4 . . ?
C39 C38 H26 108.4 . . ?
C37 C38 H26 108.4 . . ?
H25 C38 H26 107.5 . . ?
F1 C39 F2 106.5(11) . . ?
F1 C39 C38 110.1(10) . . ?
F2 C39 C38 110.4(11) . . ?
F1 C39 C40 107.1(10) . . ?
F2 C39 C40 105.9(9) . . ?
C38 C39 C40 116.3(10) . . ?
F3 C40 F5 109.7(11) . . ?
F3 C40 F4 106.8(11) . . ?
F5 C40 F4 108.6(11) . . ?
F3 C40 C39 110.9(9) . . ?
F5 C40 C39 111.0(11) . . ?
F4 C40 C39 109.6(9) . . ?
C7 O2 C41 113.2(16) . . ?
O2 C41 C42 105.2(15) . . ?
O2 C41 H27 110.7 . . ?
C42 C41 H27 110.7 . . ?
O2 C41 H28 110.7 . . ?
C42 C41 H28 110.7 . . ?
H27 C41 H28 108.8 . . ?
C43 C42 C41 112.3(16) . . ?
C43 C42 H29 109.2 . . ?
C41 C42 H29 109.2 . . ?
C43 C42 H30 109.2 . . ?
C41 C42 H30 109.2 . . ?
H29 C42 H30 107.9 . . ?
C44 C43 C42 109.9(14) . . ?
C44 C43 H31 109.7 . . ?
C42 C43 H31 109.7 . . ?
C44 C43 H32 109.7 . . ?
C42 C43 H32 109.7 . . ?
H31 C43 H32 108.2 . . ?
F6 C44 F7 107.4(15) . . ?
F6 C44 C43 111.9(13) . . ?
F7 C44 C43 110.4(13) . . ?
F6 C44 C45 107.4(13) . . ?
F7 C44 C45 106.3(14) . . ?
C43 C44 C45 113.1(13) . . ?
F10 C45 F8 111.0(17) . . ?
F10 C45 F9 108.2(17) . . ?
F8 C45 F9 105.8(15) . . ?
F10 C45 C44 110.0(16) . . ?
F8 C45 C44 111.5(15) . . ?
F9 C45 C44 110.2(14) . . ?
C7 O3 C46 132(3) . . ?
O3 C46 C47 104.6(17) . . ?
O3 C46 H33 110.8 . . ?
C47 C46 H33 110.8 . . ?
O3 C46 H34 110.8 . . ?
C47 C46 H34 110.8 . . ?
H33 C46 H34 108.9 . . ?
C48 C47 C46 114(2) . . ?
C48 C47 H35 108.9 . . ?
C46 C47 H35 108.9 . . ?
C48 C47 H36 108.9 . . ?
C46 C47 H36 108.9 . . ?
H35 C47 H36 107.7 . . ?
C49 C48 C47 113.4(18) . . ?
C49 C48 H37 108.9 . . ?
C47 C48 H37 108.9 . . ?
C49 C48 H38 108.9 . . ?
C47 C48 H38 108.9 . . ?
H37 C48 H38 107.7 . . ?
F11 C49 F12 107(2) . . ?
F11 C49 C48 111.3(18) . . ?
F12 C49 C48 108.8(19) . . ?
F11 C49 C50 108.0(18) . . ?
F12 C49 C50 107.5(17) . . ?
C48 C49 C50 114.3(19) . . ?
F13 C50 F15 109.7(19) . . ?
F13 C50 F14 108.4(18) . . ?
F15 C50 F14 106.9(17) . . ?
F13 C50 C49 110.8(17) . . ?
F15 C50 C49 108.9(16) . . ?
F14 C50 C49 111.9(16) . . ?
C10 O4 C51 116.9(4) . . ?
O4 C51 C52 107.7(4) . . ?
O4 C51 H39 110.2 . . ?
C52 C51 H39 110.2 . . ?
O4 C51 H40 110.2 . . ?
C52 C51 H40 110.2 . . ?
H39 C51 H40 108.5 . . ?
C51 C52 C53 110.3(4) . . ?
C51 C52 H41 109.6 . . ?
C53 C52 H41 109.6 . . ?
C51 C52 H42 109.6 . . ?
C53 C52 H42 109.6 . . ?
H41 C52 H42 108.1 . . ?
C54 C53 C52 113.1(4) . . ?
C54 C53 H43 109.0 . . ?
C52 C53 H43 109.0 . . ?
C54 C53 H44 109.0 . . ?
C52 C53 H44 109.0 . . ?
H43 C53 H44 107.8 . . ?
F16 C54 F17 105.8(4) . . ?
F16 C54 C53 110.5(4) . . ?
F17 C54 C53 111.2(5) . . ?
F16 C54 C55 106.3(4) . . ?
F17 C54 C55 105.9(5) . . ?
C53 C54 C55 116.5(5) . . ?
F18 C55 F19 109.0(6) . . ?
F18 C55 F20 108.1(5) . . ?
F19 C55 F20 107.7(6) . . ?
F18 C55 C54 112.4(5) . . ?
F19 C55 C54 110.1(5) . . ?
F20 C55 C54 109.5(5) . . ?
C13 O5 C56 120.5(4) . . ?
O5 C56 C57 110.9(5) . . ?
O5 C56 H45 109.5 . . ?
C57 C56 H45 109.5 . . ?
O5 C56 H46 109.5 . . ?
C57 C56 H46 109.5 . . ?
H45 C56 H46 108.1 . . ?
C56 C57 C58 110.6(5) . . ?
C56 C57 H47 109.5 . . ?
C58 C57 H47 109.5 . . ?
C56 C57 H48 109.5 . . ?
C58 C57 H48 109.5 . . ?
H47 C57 H48 108.1 . . ?
C59 C58 C57 112.8(6) . . ?
C59 C58 H49 109.0 . . ?
C57 C58 H49 109.0 . . ?
C59 C58 H50 109.0 . . ?
C57 C58 H50 109.0 . . ?
H49 C58 H50 107.8 . . ?
F22 C59 F21 106.4(6) . . ?
F22 C59 C58 112.9(6) . . ?
F21 C59 C58 110.4(6) . . ?
F22 C59 C60 106.9(7) . . ?
F21 C59 C60 105.5(7) . . ?
C58 C59 C60 114.2(7) . . ?
F25 C60 F23 107.8(9) . . ?
F25 C60 F24 107.5(9) . . ?
F23 C60 F24 108.9(8) . . ?
F25 C60 C59 111.9(7) . . ?
F23 C60 C59 111.0(8) . . ?
F24 C60 C59 109.6(8) . . ?
C16 O6 C61 119.6(4) . . ?
O6 C61 C62 107.5(4) . . ?
O6 C61 H51 110.2 . . ?
C62 C61 H51 110.2 . . ?
O6 C61 H52 110.2 . . ?
C62 C61 H52 110.2 . . ?
H51 C61 H52 108.5 . . ?
C61 C62 C63 111.6(4) . . ?
C61 C62 H53 109.3 . . ?
C63 C62 H53 109.3 . . ?
C61 C62 H54 109.3 . . ?
C63 C62 H54 109.3 . . ?
H53 C62 H54 108.0 . . ?
C64 C63 C62 113.7(4) . . ?
C64 C63 H55 108.8 . . ?
C62 C63 H55 108.8 . . ?
C64 C63 H56 108.8 . . ?
C62 C63 H56 108.8 . . ?
H55 C63 H56 107.7 . . ?
F26 C64 F27 106.0(4) . . ?
F26 C64 C63 111.4(4) . . ?
F27 C64 C63 110.6(4) . . ?
F26 C64 C65 107.4(4) . . ?
F27 C64 C65 106.4(4) . . ?
C63 C64 C65 114.6(4) . . ?
F30 C65 F29 109.9(5) . . ?
F30 C65 F28 107.0(5) . . ?
F29 C65 F28 107.4(5) . . ?
F30 C65 C64 110.3(5) . . ?
F29 C65 C64 110.2(5) . . ?
F28 C65 C64 111.8(5) . . ?
C19 O7 C66 112.8(10) . . ?
O7 C66 C67 107.9(7) . . ?
O7 C66 H57 110.1 . . ?
C67 C66 H57 110.1 . . ?
O7 C66 H58 110.1 . . ?
C67 C66 H58 110.1 . . ?
H57 C66 H58 108.4 . . ?
C66 C67 C68 110.6(7) . . ?
C66 C67 H59 109.5 . . ?
C68 C67 H59 109.5 . . ?
C66 C67 H60 109.5 . . ?
C68 C67 H60 109.5 . . ?
H59 C67 H60 108.1 . . ?
C69 C68 C67 113.2(6) . . ?
C69 C68 H61 108.9 . . ?
C67 C68 H61 108.9 . . ?
C69 C68 H62 108.9 . . ?
C67 C68 H62 108.9 . . ?
H61 C68 H62 107.8 . . ?
F31 C69 F32 107.4(7) . . ?
F31 C69 C68 110.5(7) . . ?
F32 C69 C68 109.7(7) . . ?
F31 C69 C70 106.3(7) . . ?
F32 C69 C70 108.1(7) . . ?
C68 C69 C70 114.5(7) . . ?
F35 C70 F34 108.7(9) . . ?
F35 C70 F33 108.7(9) . . ?
F34 C70 F33 106.2(9) . . ?
F35 C70 C69 110.7(8) . . ?
F34 C70 C69 111.1(8) . . ?
F33 C70 C69 111.3(8) . . ?
C19 O8 C71 124(2) . . ?
O8 C71 C72 104.4(16) . . ?
O8 C71 H63 110.9 . . ?
C72 C71 H63 110.9 . . ?
O8 C71 H64 110.9 . . ?
C72 C71 H64 110.9 . . ?
H63 C71 H64 108.9 . . ?
C73 C72 C71 112.5(17) . . ?
C73 C72 H65 109.1 . . ?
C71 C72 H65 109.1 . . ?
C73 C72 H66 109.1 . . ?
C71 C72 H66 109.1 . . ?
H65 C72 H66 107.8 . . ?
C72 C73 C74 108.9(15) . . ?
C72 C73 H67 109.9 . . ?
C74 C73 H67 109.9 . . ?
C72 C73 H68 109.9 . . ?
C74 C73 H68 109.9 . . ?
H67 C73 H68 108.3 . . ?
F36 C74 F37 110.5(18) . . ?
F36 C74 C73 110.7(16) . . ?
F37 C74 C73 118.3(17) . . ?
F36 C74 C75 103.4(15) . . ?
F37 C74 C75 103.7(15) . . ?
C73 C74 C75 108.9(14) . . ?
F40 C75 F38 115(2) . . ?
F40 C75 F39 113(2) . . ?
F38 C75 F39 110(2) . . ?
F40 C75 C74 105.2(16) . . ?
F38 C75 C74 104.6(15) . . ?
F39 C75 C74 108.1(18) . . ?
C22 O9 C76 117.8(3) . . ?
O9 C76 C77 107.0(3) . . ?
O9 C76 H69 110.3 . . ?
C77 C76 H69 110.3 . . ?
O9 C76 H70 110.3 . . ?
C77 C76 H70 110.3 . . ?
H69 C76 H70 108.6 . . ?
C76 C77 C78 111.2(4) . . ?
C76 C77 H71 109.4 . . ?
C78 C77 H71 109.4 . . ?
C76 C77 H72 109.4 . . ?
C78 C77 H72 109.4 . . ?
H71 C77 H72 108.0 . . ?
C79 C78 C77 112.6(4) . . ?
C79 C78 H73 109.1 . . ?
C77 C78 H73 109.1 . . ?
C79 C78 H74 109.1 . . ?
C77 C78 H74 109.1 . . ?
H73 C78 H74 107.8 . . ?
F41 C79 F42 107.0(5) . . ?
F41 C79 C78 111.7(5) . . ?
F42 C79 C78 110.1(5) . . ?
F41 C79 C80 106.9(5) . . ?
F42 C79 C80 106.1(5) . . ?
C78 C79 C80 114.5(5) . . ?
F45 C80 F44 106.7(7) . . ?
F45 C80 F43 109.2(6) . . ?
F44 C80 F43 106.3(6) . . ?
F45 C80 C79 112.1(5) . . ?
F44 C80 C79 111.0(5) . . ?
F43 C80 C79 111.2(6) . . ?
C25 O10 C81 117.8(3) . . ?
O10 C81 C82 107.7(4) . . ?
O10 C81 H75 110.2 . . ?
C82 C81 H75 110.2 . . ?
O10 C81 H76 110.2 . . ?
C82 C81 H76 110.2 . . ?
H75 C81 H76 108.5 . . ?
C81 C82 C83 110.3(4) . . ?
C81 C82 H77 109.6 . . ?
C83 C82 H77 109.6 . . ?
C81 C82 H78 109.6 . . ?
C83 C82 H78 109.6 . . ?
H77 C82 H78 108.1 . . ?
C84 C83 C82 113.6(5) . . ?
C84 C83 H79 108.8 . . ?
C82 C83 H79 108.8 . . ?
C84 C83 H80 108.8 . . ?
C82 C83 H80 108.8 . . ?
H79 C83 H80 107.7 . . ?
F46 C84 F47 104.0(6) . . ?
F46 C84 C83 112.0(6) . . ?
F47 C84 C83 111.0(7) . . ?
F46 C84 C85 107.7(7) . . ?
F47 C84 C85 105.4(6) . . ?
C83 C84 C85 115.9(6) . . ?
F50 C85 F48 109.6(8) . . ?
F50 C85 F49 108.8(7) . . ?
F48 C85 F49 107.6(7) . . ?
F50 C85 C84 110.2(7) . . ?
F48 C85 C84 111.1(6) . . ?
F49 C85 C84 109.5(8) . . ?
C28 O11 C86 119.5(3) . . ?
O11 C86 C87 107.7(4) . . ?
O11 C86 H81 110.2 . . ?
C87 C86 H81 110.2 . . ?
O11 C86 H82 110.2 . . ?
C87 C86 H82 110.2 . . ?
H81 C86 H82 108.5 . . ?
C86 C87 C88 110.4(4) . . ?
C86 C87 H83 109.6 . . ?
C88 C87 H83 109.6 . . ?
C86 C87 H84 109.6 . . ?
C88 C87 H84 109.6 . . ?
H83 C87 H84 108.1 . . ?
C89 C88 C87 114.5(5) . . ?
C89 C88 H85 108.6 . . ?
C87 C88 H85 108.6 . . ?
C89 C88 H86 108.6 . . ?
C87 C88 H86 108.6 . . ?
H85 C88 H86 107.6 . . ?
F51 C89 F52 105.0(6) . . ?
F51 C89 C88 113.2(6) . . ?
F52 C89 C88 107.7(6) . . ?
F51 C89 C90 107.3(6) . . ?
F52 C89 C90 104.4(7) . . ?
C88 C89 C90 118.2(7) . . ?
F53 C90 F54 110.7(9) . . ?
F53 C90 F55 108.4(8) . . ?
F54 C90 F55 105.0(8) . . ?
F53 C90 C89 114.0(8) . . ?
F54 C90 C89 110.3(7) . . ?
F55 C90 C89 107.9(8) . . ?
C31 O12 C91 114.4(6) . . ?
O12 C91 C92 105.9(6) . . ?
O12 C91 H87 110.6 . . ?
C92 C91 H87 110.6 . . ?
O12 C91 H88 110.6 . . ?
C92 C91 H88 110.6 . . ?
H87 C91 H88 108.7 . . ?
C91 C92 C93 109.7(6) . . ?
C91 C92 H89 109.7 . . ?
C93 C92 H89 109.7 . . ?
C91 C92 H90 109.7 . . ?
C93 C92 H90 109.7 . . ?
H89 C92 H90 108.2 . . ?
C94 C93 C92 112.8(6) . . ?
C94 C93 H91 109.0 . . ?
C92 C93 H91 109.0 . . ?
C94 C93 H92 109.0 . . ?
C92 C93 H92 109.0 . . ?
H91 C93 H92 107.8 . . ?
F56 C94 F57 108.0(8) . . ?
F56 C94 C93 110.2(6) . . ?
F57 C94 C93 109.6(6) . . ?
F56 C94 C95 106.4(6) . . ?
F57 C94 C95 107.9(7) . . ?
C93 C94 C95 114.4(7) . . ?
F60 C95 F58 108.6(8) . . ?
F60 C95 F59 105.2(9) . . ?
F58 C95 F59 107.7(8) . . ?
F60 C95 C94 111.4(7) . . ?
F58 C95 C94 112.7(8) . . ?
F59 C95 C94 111.0(7) . . ?
C31 O13 C96 127(2) . . ?
O13 C96 C97 109.9(16) . . ?
O13 C96 H93 109.7 . . ?
C97 C96 H93 109.7 . . ?
O13 C96 H94 109.7 . . ?
C97 C96 H94 109.7 . . ?
H93 C96 H94 108.2 . . ?
C98 C97 C96 117.1(17) . . ?
C98 C97 H95 108.0 . . ?
C96 C97 H95 108.0 . . ?
C98 C97 H96 108.0 . . ?
C96 C97 H96 108.0 . . ?
H95 C97 H96 107.3 . . ?
C97 C98 C99 116.5(14) . . ?
C97 C98 H97 108.2 . . ?
C99 C98 H97 108.2 . . ?
C97 C98 H98 108.2 . . ?
C99 C98 H98 108.2 . . ?
H97 C98 H98 107.3 . . ?
F61 C99 F62 105.9(13) . . ?
F61 C99 C98 114.8(13) . . ?
F62 C99 C98 107.6(12) . . ?
F61 C99 C100 107.0(12) . . ?
F62 C99 C100 106.3(12) . . ?
C98 C99 C100 114.6(13) . . ?
F64 C100 F65 107.2(16) . . ?
F64 C100 F63 105.4(16) . . ?
F65 C100 F63 111.0(16) . . ?
F64 C100 C99 112.5(14) . . ?
F65 C100 C99 111.3(15) . . ?
F63 C100 C99 109.3(14) . . ?
C34 O14 C101 119.1(4) . . ?
O14 C101 C102 105.3(4) . . ?
O14 C101 H99 110.7 . . ?
C102 C101 H99 110.7 . . ?
O14 C101 H100 110.7 . . ?
C102 C101 H100 110.7 . . ?
H99 C101 H100 108.8 . . ?
C103 C102 C101 113.3(5) . . ?
C103 C102 H101 108.9 . . ?
C101 C102 H101 108.9 . . ?
C103 C102 H102 108.9 . . ?
C101 C102 H102 108.9 . . ?
H101 C102 H102 107.7 . . ?
C104 C103 C102 111.9(5) . . ?
C104 C103 H103 109.2 . . ?
C102 C103 H103 109.2 . . ?
C104 C103 H104 109.2 . . ?
C102 C103 H104 109.2 . . ?
H103 C103 H104 107.9 . . ?
F67 C104 F66 104.8(7) . . ?
F67 C104 C103 111.7(5) . . ?
F66 C104 C103 109.8(5) . . ?
F67 C104 C105 108.4(6) . . ?
F66 C104 C105 106.0(6) . . ?
C103 C104 C105 115.5(7) . . ?
F69 C105 F70 110.2(11) . . ?
F69 C105 F68 108.5(7) . . ?
F70 C105 F68 109.0(7) . . ?
F69 C105 C104 111.4(7) . . ?
F70 C105 C104 108.7(6) . . ?
F68 C105 C104 109.1(8) . . ?
C111 C106 C138 110.8(3) . . ?
C111 C106 H105 109.5 . . ?
C138 C106 H105 109.5 . . ?
C111 C106 H106 109.5 . . ?
C138 C106 H106 109.5 . . ?
H105 C106 H106 108.1 . . ?
C117 C107 C114 112.1(3) . . ?
C117 C107 H107 109.2 . . ?
C114 C107 H107 109.2 . . ?
C117 C107 H108 109.2 . . ?
C114 C107 H108 109.2 . . ?
H107 C107 H108 107.9 . . ?
C120 C108 C123 110.3(3) . . ?
C120 C108 H109 109.6 . . ?
C123 C108 H109 109.6 . . ?
C120 C108 H110 109.6 . . ?
C123 C108 H110 109.6 . . ?
H109 C108 H110 108.1 . . ?
C126 C109 C129 113.4(4) . . ?
C126 C109 H111 108.9 . . ?
C129 C109 H111 108.9 . . ?
C126 C109 H112 108.9 . . ?
C129 C109 H112 108.9 . . ?
H111 C109 H112 107.7 . . ?
C135 C110 C132 110.8(3) . . ?
C135 C110 H113 109.5 . . ?
C132 C110 H113 109.5 . . ?
C135 C110 H114 109.5 . . ?
C132 C110 H114 109.5 . . ?
H113 C110 H114 108.1 . . ?
C116 C111 C112 118.2(4) . . ?
C116 C111 C106 120.7(4) . . ?
C112 C111 C106 121.1(4) . . ?
O15 C112 C111 113.5(9) . . ?
C111 C112 O16 121.7(15) . . ?
O15 C112 C113 126.1(9) . . ?
C111 C112 C113 120.4(4) . . ?
O16 C112 C113 117.9(16) . . ?
C114 C113 C112 121.1(4) . . ?
C114 C113 H115 119.5 . . ?
C112 C113 H115 119.5 . . ?
C113 C114 C115 118.4(4) . . ?
C113 C114 C107 120.5(4) . . ?
C115 C114 C107 121.1(4) . . ?
O17 C115 C116 123.8(9) . . ?
O18 C115 C116 123.6(12) . . ?
O17 C115 C114 115.8(9) . . ?
O18 C115 C114 115.8(12) . . ?
C116 C115 C114 120.2(4) . . ?
C111 C116 C115 121.7(4) . . ?
C111 C116 H116 119.2 . . ?
C115 C116 H116 119.2 . . ?
C118 C117 C122 117.7(4) . . ?
C118 C117 C107 121.3(4) . . ?
C122 C117 C107 121.0(4) . . ?
O19 C118 C119 123.8(4) . . ?
O19 C118 C117 115.2(4) . . ?
C119 C118 C117 120.9(4) . . ?
C120 C119 C118 121.1(4) . . ?
C120 C119 H117 119.4 . . ?
C118 C119 H117 119.4 . . ?
C119 C120 C121 118.2(4) . . ?
C119 C120 C108 120.4(4) . . ?
C121 C120 C108 121.4(4) . . ?
O20 C121 C122 123.5(4) . . ?
O20 C121 C120 115.8(4) . . ?
C122 C121 C120 120.7(4) . . ?
C121 C122 C117 121.2(4) . . ?
C121 C122 H118 119.4 . . ?
C117 C122 H118 119.4 . . ?
C124 C123 C128 117.8(4) . . ?
C124 C123 C108 123.1(4) . . ?
C128 C123 C108 119.0(4) . . ?
C125 C124 C123 121.1(5) . . ?
C125 C124 O22 122.5(18) . . ?
C123 C124 O22 116.2(18) . . ?
C125 C124 O21 124.6(19) . . ?
C123 C124 O21 114.1(18) . . ?
C124 C125 C126 121.3(4) . . ?
C124 C125 H119 119.4 . . ?
C126 C125 H119 119.4 . . ?
C125 C126 C127 118.5(4) . . ?
C125 C126 C109 121.2(4) . . ?
C127 C126 C109 120.3(4) . . ?
O23 C127 C128 122.5(7) . . ?
O24 C127 C128 124.5(18) . . ?
O23 C127 C126 117.4(7) . . ?
O24 C127 C126 115.3(17) . . ?
C128 C127 C126 120.0(4) . . ?
C127 C128 C123 121.2(4) . . ?
C127 C128 H120 119.4 . . ?
C123 C128 H120 119.4 . . ?
C134 C129 C130 118.0(4) . . ?
C134 C129 C109 121.1(4) . . ?
C130 C129 C109 120.9(4) . . ?
O25 C130 C131 127.0(7) . . ?
O25 C130 C129 112.4(7) . . ?
C131 C130 C129 120.4(5) . . ?
C131 C130 O26 117.8(10) . . ?
C129 C130 O26 121.5(10) . . ?
C132 C131 C130 121.3(4) . . ?
C132 C131 H121 119.4 . . ?
C130 C131 H121 119.4 . . ?
C131 C132 C133 118.5(4) . . ?
C131 C132 C110 120.9(4) . . ?
C133 C132 C110 120.6(5) . . ?
O27 C133 C132 114.8(4) . . ?
O27 C133 C134 124.4(4) . . ?
C132 C133 C134 120.7(5) . . ?
C129 C134 C133 121.1(4) . . ?
C129 C134 H122 119.5 . . ?
C133 C134 H122 119.5 . . ?
C140 C135 C136 118.3(4) . . ?
C140 C135 C110 121.6(4) . . ?
C136 C135 C110 120.1(4) . . ?
C135 C136 O28 112.4(6) . . ?
C135 C136 C137 120.4(4) . . ?
O28 C136 C137 127.0(7) . . ?
C135 C136 O30 123.5(11) . . ?
C137 C136 O30 115.5(10) . . ?
C135 C136 O29 123.5(11) . . ?
C137 C136 O29 115.5(10) . . ?
C138 C137 C136 120.6(4) . . ?
C138 C137 H123 119.7 . . ?
C136 C137 H123 119.7 . . ?
C137 C138 C139 118.6(4) . . ?
C137 C138 C106 119.5(4) . . ?
C139 C138 C106 121.9(4) . . ?
C140 C139 C138 120.0(4) . . ?
C140 C139 O31 118.6(5) . . ?
C138 C139 O31 121.4(5) . . ?
C140 C139 O32 134.8(9) . . ?
C138 C139 O32 104.9(8) . . ?
C135 C140 C139 122.0(4) . . ?
C135 C140 H124 119.0 . . ?
C139 C140 H124 119.0 . . ?
C112 O15 C141 114.9(12) . . ?
O15 C141 C142 106.6(9) . . ?
O15 C141 H125 110.4 . . ?
C142 C141 H125 110.4 . . ?
O15 C141 H126 110.4 . . ?
C142 C141 H126 110.4 . . ?
H125 C141 H126 108.6 . . ?
C143 C142 C141 110.9(10) . . ?
C143 C142 H127 109.5 . . ?
C141 C142 H127 109.5 . . ?
C143 C142 H128 109.5 . . ?
C141 C142 H128 109.5 . . ?
H127 C142 H128 108.0 . . ?
C144 C143 C142 113.3(8) . . ?
C144 C143 H129 108.9 . . ?
C142 C143 H129 108.9 . . ?
C144 C143 H130 108.9 . . ?
C142 C143 H130 108.9 . . ?
H129 C143 H130 107.7 . . ?
F71 C144 F72 104.2(6) . . ?
F71 C144 C143 110.7(6) . . ?
F72 C144 C143 110.5(7) . . ?
F71 C144 C145 107.8(7) . . ?
F72 C144 C145 106.7(6) . . ?
C143 C144 C145 116.2(7) . . ?
F75 C145 F73 108.2(8) . . ?
F75 C145 F74 107.9(7) . . ?
F73 C145 F74 107.8(7) . . ?
F75 C145 C144 110.5(7) . . ?
F73 C145 C144 112.5(7) . . ?
F74 C145 C144 109.8(7) . . ?
C112 O16 C146 125(2) . . ?
O16 C146 C147 107.1(14) . . ?
O16 C146 H131 110.3 . . ?
C147 C146 H131 110.3 . . ?
O16 C146 H132 110.3 . . ?
C147 C146 H132 110.3 . . ?
H131 C146 H132 108.5 . . ?
C148 C147 C146 113.8(15) . . ?
C148 C147 H133 108.8 . . ?
C146 C147 H133 108.8 . . ?
C148 C147 H134 108.8 . . ?
C146 C147 H134 108.8 . . ?
H133 C147 H134 107.7 . . ?
C149 C148 C147 113.4(14) . . ?
C149 C148 H135 108.9 . . ?
C147 C148 H135 108.9 . . ?
C149 C148 H136 108.9 . . ?
C147 C148 H136 108.9 . . ?
H135 C148 H136 107.7 . . ?
F76 C149 F77 104.7(13) . . ?
F76 C149 C148 111.9(13) . . ?
F77 C149 C148 111.9(14) . . ?
F76 C149 C150 106.5(12) . . ?
F77 C149 C150 105.4(12) . . ?
C148 C149 C150 115.6(12) . . ?
F80 C150 F78 107.3(14) . . ?
F80 C150 F79 109.0(15) . . ?
F78 C150 F79 109.9(15) . . ?
F80 C150 C149 109.2(12) . . ?
F78 C150 C149 111.8(13) . . ?
F79 C150 C149 109.6(12) . . ?
C115 O17 C151 114.8(13) . . ?
O17 C151 C152 106.0(11) . . ?
O17 C151 H137 110.5 . . ?
C152 C151 H137 110.5 . . ?
O17 C151 H138 110.5 . . ?
C152 C151 H138 110.5 . . ?
H137 C151 H138 108.7 . . ?
C151 C152 C153 110.9(10) . . ?
C151 C152 H139 109.5 . . ?
C153 C152 H139 109.5 . . ?
C151 C152 H140 109.5 . . ?
C153 C152 H140 109.5 . . ?
H139 C152 H140 108.1 . . ?
C154 C153 C152 113.5(8) . . ?
C154 C153 H141 108.9 . . ?
C152 C153 H141 108.9 . . ?
C154 C153 H142 108.9 . . ?
C152 C153 H142 108.9 . . ?
H141 C153 H142 107.7 . . ?
F82 C154 F81 103.6(7) . . ?
F82 C154 C153 112.8(7) . . ?
F81 C154 C153 109.9(8) . . ?
F82 C154 C155 108.3(7) . . ?
F81 C154 C155 105.9(7) . . ?
C153 C154 C155 115.4(7) . . ?
F85 C155 F84 110.8(11) . . ?
F85 C155 F83 106.1(10) . . ?
F84 C155 F83 108.1(9) . . ?
F85 C155 C154 110.2(8) . . ?
F84 C155 C154 109.9(8) . . ?
F83 C155 C154 111.6(8) . . ?
C115 O18 C156 122(2) . . ?
O18 C156 C157 107.5(15) . . ?
O18 C156 H143 110.2 . . ?
C157 C156 H143 110.2 . . ?
O18 C156 H144 110.2 . . ?
C157 C156 H144 110.2 . . ?
H143 C156 H144 108.5 . . ?
C156 C157 C158 111.4(17) . . ?
C156 C157 H145 109.4 . . ?
C158 C157 H145 109.4 . . ?
C156 C157 H146 109.4 . . ?
C158 C157 H146 109.4 . . ?
H145 C157 H146 108.0 . . ?
C159 C158 C157 111.1(17) . . ?
C159 C158 H147 109.4 . . ?
C157 C158 H147 109.4 . . ?
C159 C158 H148 109.4 . . ?
C157 C158 H148 109.4 . . ?
H147 C158 H148 108.0 . . ?
F86 C159 F87 102.8(14) . . ?
F86 C159 C158 110.6(12) . . ?
F87 C159 C158 110.8(14) . . ?
F86 C159 C160 107.0(11) . . ?
F87 C159 C160 109.3(12) . . ?
C158 C159 C160 115.5(12) . . ?
F90 C160 F89 108.5(15) . . ?
F90 C160 F88 107.1(14) . . ?
F89 C160 F88 108.0(14) . . ?
F90 C160 C159 111.2(13) . . ?
F89 C160 C159 112.3(14) . . ?
F88 C160 C159 109.6(11) . . ?
C118 O19 C161 118.5(4) . . ?
O19 C161 C162 106.5(4) . . ?
O19 C161 H149 110.4 . . ?
C162 C161 H149 110.4 . . ?
O19 C161 H150 110.4 . . ?
C162 C161 H150 110.4 . . ?
H149 C161 H150 108.6 . . ?
C161 C162 C163 114.0(5) . . ?
C161 C162 H151 108.8 . . ?
C163 C162 H151 108.8 . . ?
C161 C162 H152 108.8 . . ?
C163 C162 H152 108.8 . . ?
H151 C162 H152 107.7 . . ?
C164 C163 C162 114.5(5) . . ?
C164 C163 H153 108.6 . . ?
C162 C163 H153 108.6 . . ?
C164 C163 H154 108.6 . . ?
C162 C163 H154 108.6 . . ?
H153 C163 H154 107.6 . . ?
F91 C164 F92 106.2(6) . . ?
F91 C164 C163 112.3(5) . . ?
F92 C164 C163 111.8(7) . . ?
F91 C164 C165 105.4(7) . . ?
F92 C164 C165 104.7(6) . . ?
C163 C164 C165 115.7(7) . . ?
F93 C165 F95 109.6(9) . . ?
F93 C165 F94 107.5(7) . . ?
F95 C165 F94 106.9(9) . . ?
F93 C165 C164 112.8(9) . . ?
F95 C165 C164 110.4(6) . . ?
F94 C165 C164 109.4(8) . . ?
C121 O20 C166 118.2(3) . . ?
O20 C166 C167 107.8(3) . . ?
O20 C166 H155 110.2 . . ?
C167 C166 H155 110.2 . . ?
O20 C166 H156 110.2 . . ?
C167 C166 H156 110.2 . . ?
H155 C166 H156 108.5 . . ?
C166 C167 C168 110.2(4) . . ?
C166 C167 H157 109.6 . . ?
C168 C167 H157 109.6 . . ?
C166 C167 H158 109.6 . . ?
C168 C167 H158 109.6 . . ?
H157 C167 H158 108.1 . . ?
C169 C168 C167 114.0(4) . . ?
C169 C168 H159 108.7 . . ?
C167 C168 H159 108.7 . . ?
C169 C168 H160 108.7 . . ?
C167 C168 H160 108.7 . . ?
H159 C168 H160 107.6 . . ?
F97 C169 F96 106.1(4) . . ?
F97 C169 C168 111.4(4) . . ?
F96 C169 C168 110.9(4) . . ?
F97 C169 C170 106.2(4) . . ?
F96 C169 C170 106.8(4) . . ?
C168 C169 C170 114.9(4) . . ?
F98 C170 F100 108.6(4) . . ?
F98 C170 F99 107.8(4) . . ?
F100 C170 F99 107.5(5) . . ?
F98 C170 C169 112.5(4) . . ?
F100 C170 C169 110.5(4) . . ?
F99 C170 C169 109.7(4) . . ?
C124 O21 C171 119(2) . . ?
O21 C171 C172 108.8(15) . . ?
O21 C171 H161 109.9 . . ?
C172 C171 H161 109.9 . . ?
O21 C171 H162 109.9 . . ?
C172 C171 H162 109.9 . . ?
H161 C171 H162 108.3 . . ?
C173 C172 C171 114.5(13) . . ?
C173 C172 H163 108.6 . . ?
C171 C172 H163 108.6 . . ?
C173 C172 H164 108.6 . . ?
C171 C172 H164 108.6 . . ?
H163 C172 H164 107.6 . . ?
C174 C173 C172 115.5(13) . . ?
C174 C173 H165 108.4 . . ?
C172 C173 H165 108.4 . . ?
C174 C173 H166 108.4 . . ?
C172 C173 H166 108.4 . . ?
H165 C173 H166 107.5 . . ?
F101 C174 F102 107.2(13) . . ?
F101 C174 C173 110.8(13) . . ?
F102 C174 C173 110.5(12) . . ?
F101 C174 C175 105.2(12) . . ?
F102 C174 C175 106.9(12) . . ?
C173 C174 C175 115.6(11) . . ?
F104 C175 F103 108.5(14) . . ?
F104 C175 F105 110.1(15) . . ?
F103 C175 F105 108.6(14) . . ?
F104 C175 C174 109.2(12) . . ?
F103 C175 C174 110.8(12) . . ?
F105 C175 C174 109.7(12) . . ?
C124 O22 C176 117(2) . . ?
O22 C176 C177 107.9(13) . . ?
O22 C176 H167 110.1 . . ?
C177 C176 H167 110.1 . . ?
O22 C176 H168 110.1 . . ?
C177 C176 H168 110.1 . . ?
H167 C176 H168 108.4 . . ?
C178 C177 C176 113.2(13) . . ?
C178 C177 H169 108.9 . . ?
C176 C177 H169 108.9 . . ?
C178 C177 H170 108.9 . . ?
C176 C177 H170 108.9 . . ?
H169 C177 H170 107.7 . . ?
C179 C178 C177 112.3(12) . . ?
C179 C178 H171 109.1 . . ?
C177 C178 H171 109.1 . . ?
C179 C178 H172 109.1 . . ?
C177 C178 H172 109.1 . . ?
H171 C178 H172 107.9 . . ?
F106 C179 F107 105.1(12) . . ?
F106 C179 C178 110.8(12) . . ?
F107 C179 C178 110.6(11) . . ?
F106 C179 C180 106.4(11) . . ?
F107 C179 C180 107.3(12) . . ?
C178 C179 C180 116.0(11) . . ?
F109 C180 F110 107.1(14) . . ?
F109 C180 F108 108.6(15) . . ?
F110 C180 F108 109.7(14) . . ?
F109 C180 C179 110.7(12) . . ?
F110 C180 C179 110.8(12) . . ?
F108 C180 C179 109.9(12) . . ?
C127 O23 C181 117.8(10) . . ?
O23 C181 C182 107.5(8) . . ?
O23 C181 H173 110.2 . . ?
C182 C181 H173 110.2 . . ?
O23 C181 H174 110.2 . . ?
C182 C181 H174 110.2 . . ?
H173 C181 H174 108.5 . . ?
C181 C182 C183 110.8(10) . . ?
C181 C182 H175 109.5 . . ?
C183 C182 H175 109.5 . . ?
C181 C182 H176 109.5 . . ?
C183 C182 H176 109.5 . . ?
H175 C182 H176 108.1 . . ?
C184 C183 C182 112.9(9) . . ?
C184 C183 H177 109.0 . . ?
C182 C183 H177 109.0 . . ?
C184 C183 H178 109.0 . . ?
C182 C183 H178 109.0 . . ?
H177 C183 H178 107.8 . . ?
F111 C184 F112 104.8(7) . . ?
F111 C184 C183 111.7(8) . . ?
F112 C184 C183 110.1(9) . . ?
F111 C184 C185 107.7(7) . . ?
F112 C184 C185 106.5(6) . . ?
C183 C184 C185 115.5(8) . . ?
F115 C185 F113 109.9(8) . . ?
F115 C185 F114 107.3(8) . . ?
F113 C185 F114 107.0(8) . . ?
F115 C185 C184 111.0(8) . . ?
F113 C185 C184 111.3(7) . . ?
F114 C185 C184 110.1(7) . . ?
C127 O24 C186 115(3) . . ?
O24 C186 C187 107.9(18) . . ?
O24 C186 H179 110.1 . . ?
C187 C186 H179 110.1 . . ?
O24 C186 H180 110.1 . . ?
C187 C186 H180 110.1 . . ?
H179 C186 H180 108.4 . . ?
C186 C187 C188 110.6(17) . . ?
C186 C187 H181 109.5 . . ?
C188 C187 H181 109.5 . . ?
C186 C187 H182 109.5 . . ?
C188 C187 H182 109.5 . . ?
H181 C187 H182 108.1 . . ?
C189 C188 C187 113.4(16) . . ?
C189 C188 H183 108.9 . . ?
C187 C188 H183 108.9 . . ?
C189 C188 H184 108.9 . . ?
C187 C188 H184 108.9 . . ?
H183 C188 H184 107.7 . . ?
F116 C189 F117 108.7(14) . . ?
F116 C189 C188 110.4(15) . . ?
F117 C189 C188 110.2(15) . . ?
F116 C189 C190 106.5(11) . . ?
F117 C189 C190 105.5(11) . . ?
C188 C189 C190 115.2(13) . . ?
F120 C190 F118 108.2(14) . . ?
F120 C190 F119 107.7(14) . . ?
F118 C190 F119 106.7(15) . . ?
F120 C190 C189 110.2(13) . . ?
F118 C190 C189 112.4(13) . . ?
F119 C190 C189 111.4(13) . . ?
C130 O25 C191 113.2(9) . . ?
O25 C191 C192 107.0(7) . . ?
O25 C191 H185 110.3 . . ?
C192 C191 H185 110.3 . . ?
O25 C191 H186 110.3 . . ?
C192 C191 H186 110.3 . . ?
H185 C191 H186 108.6 . . ?
C193 C192 C191 110.5(7) . . ?
C193 C192 H187 109.5 . . ?
C191 C192 H187 109.5 . . ?
C193 C192 H188 109.5 . . ?
C191 C192 H188 109.5 . . ?
H187 C192 H188 108.1 . . ?
C194 C193 C192 115.8(7) . . ?
C194 C193 H189 108.3 . . ?
C192 C193 H189 108.3 . . ?
C194 C193 H190 108.3 . . ?
C192 C193 H190 108.3 . . ?
H189 C193 H190 107.4 . . ?
F122 C194 F121 109.3(8) . . ?
F122 C194 C193 109.9(8) . . ?
F121 C194 C193 110.1(8) . . ?
F122 C194 C195 106.4(8) . . ?
F121 C194 C195 104.4(8) . . ?
C193 C194 C195 116.6(8) . . ?
F125 C195 F123 105.5(9) . . ?
F125 C195 F124 110.6(9) . . ?
F123 C195 F124 107.4(9) . . ?
F125 C195 C194 112.0(8) . . ?
F123 C195 C194 111.2(9) . . ?
F124 C195 C194 109.9(8) . . ?
C130 O26 C196 126.2(14) . . ?
O26 C196 C197 114.6(13) . . ?
O26 C196 H191 108.6 . . ?
C197 C196 H191 108.6 . . ?
O26 C196 H192 108.6 . . ?
C197 C196 H192 108.6 . . ?
H191 C196 H192 107.6 . . ?
C198 C197 C196 115.1(13) . . ?
C198 C197 H193 108.5 . . ?
C196 C197 H193 108.5 . . ?
C198 C197 H194 108.5 . . ?
C196 C197 H194 108.5 . . ?
H193 C197 H194 107.5 . . ?
C199 C198 C197 117.2(12) . . ?
C199 C198 H195 108.0 . . ?
C197 C198 H195 108.0 . . ?
C199 C198 H196 108.0 . . ?
C197 C198 H196 108.0 . . ?
H195 C198 H196 107.3 . . ?
F126 C199 F127 103.7(13) . . ?
F126 C199 C198 111.4(12) . . ?
F127 C199 C198 109.6(13) . . ?
F126 C199 C200 107.5(12) . . ?
F127 C199 C200 106.2(12) . . ?
C198 C199 C200 117.4(12) . . ?
F128 C200 F130 109.9(16) . . ?
F128 C200 F129 109.6(15) . . ?
F130 C200 F129 107.4(16) . . ?
F128 C200 C199 106.2(12) . . ?
F130 C200 C199 111.3(14) . . ?
F129 C200 C199 112.4(13) . . ?
C133 O27 C201 119.8(4) . . ?
O27 C201 C202 106.1(4) . . ?
O27 C201 H197 110.5 . . ?
C202 C201 H197 110.5 . . ?
O27 C201 H198 110.5 . . ?
C202 C201 H198 110.5 . . ?
H197 C201 H198 108.7 . . ?
C203 C202 C201 111.5(4) . . ?
C203 C202 H199 109.3 . . ?
C201 C202 H199 109.3 . . ?
C203 C202 H200 109.3 . . ?
C201 C202 H200 109.3 . . ?
H199 C202 H200 108.0 . . ?
C202 C203 C204 112.1(5) . . ?
C202 C203 H201 109.2 . . ?
C204 C203 H201 109.2 . . ?
C202 C203 H202 109.2 . . ?
C204 C203 H202 109.2 . . ?
H201 C203 H202 107.9 . . ?
F132 C204 F131 106.0(5) . . ?
F132 C204 C205 107.1(6) . . ?
F131 C204 C205 107.4(5) . . ?
F132 C204 C203 110.6(5) . . ?
F131 C204 C203 111.0(5) . . ?
C205 C204 C203 114.5(6) . . ?
F133 C205 F134 108.4(7) . . ?
F133 C205 F135 107.1(6) . . ?
F134 C205 F135 107.9(7) . . ?
F133 C205 C204 111.8(7) . . ?
F134 C205 C204 110.3(6) . . ?
F135 C205 C204 111.2(7) . . ?
C136 O28 C206 114.6(8) . . ?
O28 C206 C207 103.9(7) . . ?
O28 C206 H203 111.0 . . ?
C207 C206 H203 111.0 . . ?
O28 C206 H204 111.0 . . ?
C207 C206 H204 111.0 . . ?
H203 C206 H204 109.0 . . ?
C206 C207 C208 114.6(8) . . ?
C206 C207 H205 108.6 . . ?
C208 C207 H205 108.6 . . ?
C206 C207 H206 108.6 . . ?
C208 C207 H206 108.6 . . ?
H205 C207 H206 107.6 . . ?
C209 C208 C207 116.2(6) . . ?
C209 C208 H207 108.2 . . ?
C207 C208 H207 108.2 . . ?
C209 C208 H208 108.2 . . ?
C207 C208 H208 108.2 . . ?
H207 C208 H208 107.4 . . ?
F136 C209 F137 105.5(6) . . ?
F136 C209 C208 111.6(6) . . ?
F137 C209 C208 111.7(6) . . ?
F136 C209 C210 106.8(6) . . ?
F137 C209 C210 107.6(6) . . ?
C208 C209 C210 113.1(7) . . ?
F138 C210 F139 107.7(8) . . ?
F138 C210 F140 108.2(8) . . ?
F139 C210 F140 108.1(9) . . ?
F138 C210 C209 112.8(8) . . ?
F139 C210 C209 110.8(7) . . ?
F140 C210 C209 109.0(7) . . ?
C136 O29 C211 126.4(17) . . ?
O29 C211 C212 109(2) . . ?
O29 C211 H209 109.9 . . ?
C212 C211 H209 109.9 . . ?
O29 C211 H210 109.9 . . ?
C212 C211 H210 109.9 . . ?
H209 C211 H210 108.3 . . ?
C213 C212 C211 114(2) . . ?
C213 C212 H211 108.8 . . ?
C211 C212 H211 108.8 . . ?
C213 C212 H212 108.8 . . ?
C211 C212 H212 108.8 . . ?
H211 C212 H212 107.7 . . ?
C214 C213 C212 116.6(19) . . ?
C214 C213 H213 108.1 . . ?
C212 C213 H213 108.1 . . ?
C214 C213 H214 108.1 . . ?
C212 C213 H214 108.1 . . ?
H213 C213 H214 107.3 . . ?
F142 C214 F141 105.6(17) . . ?
F142 C214 C213 108.4(17) . . ?
F141 C214 C213 112.7(17) . . ?
F142 C214 C215 105.6(16) . . ?
F141 C214 C215 106.9(15) . . ?
C213 C214 C215 116.9(18) . . ?
F143 C215 F144 106.6(18) . . ?
F143 C215 F145 108.5(19) . . ?
F144 C215 F145 108.0(18) . . ?
F143 C215 C214 110.7(17) . . ?
F144 C215 C214 108.5(17) . . ?
F145 C215 C214 114.2(18) . . ?
C136 O30 C216 122.4(17) . . ?
O30 C216 C217 112(2) . . ?
O30 C216 H215 109.1 . . ?
C217 C216 H215 109.1 . . ?
O30 C216 H216 109.1 . . ?
C217 C216 H216 109.1 . . ?
H215 C216 H216 107.9 . . ?
C218 C217 C216 117(2) . . ?
C218 C217 H217 108.2 . . ?
C216 C217 H217 108.2 . . ?
C218 C217 H218 108.2 . . ?
C216 C217 H218 108.2 . . ?
H217 C217 H218 107.3 . . ?
C217 C218 C219 114.3(15) . . ?
C217 C218 H219 108.7 . . ?
C219 C218 H219 108.7 . . ?
C217 C218 H220 108.7 . . ?
C219 C218 H220 108.7 . . ?
H219 C218 H220 107.6 . . ?
F147 C219 F146 105.8(16) . . ?
F147 C219 C218 111.4(16) . . ?
F146 C219 C218 111.4(15) . . ?
F147 C219 C220 107.8(14) . . ?
F146 C219 C220 104.5(14) . . ?
C218 C219 C220 115.4(14) . . ?
F150 C220 F148 108.2(17) . . ?
F150 C220 F149 110.2(19) . . ?
F148 C220 F149 107.5(19) . . ?
F150 C220 C219 108.5(15) . . ?
F148 C220 C219 111.7(16) . . ?
F149 C220 C219 110.8(18) . . ?
C139 O31 C221 119.1(6) . . ?
O31 C221 C222 108.5(7) . . ?
O31 C221 H221 110.0 . . ?
C222 C221 H221 110.0 . . ?
O31 C221 H222 110.0 . . ?
C222 C221 H222 110.0 . . ?
H221 C221 H222 108.4 . . ?
C223 C222 C221 115.0(6) . . ?
C223 C222 H223 108.5 . . ?
C221 C222 H223 108.5 . . ?
C223 C222 H224 108.5 . . ?
C221 C222 H224 108.5 . . ?
H223 C222 H224 107.5 . . ?
C224 C223 C222 113.6(6) . . ?
C224 C223 H225 108.8 . . ?
C222 C223 H225 108.8 . . ?
C224 C223 H226 108.8 . . ?
C222 C223 H226 108.8 . . ?
H225 C223 H226 107.7 . . ?
F151 C224 F152 106.1(7) . . ?
F151 C224 C223 112.3(6) . . ?
F152 C224 C223 111.7(7) . . ?
F151 C224 C225 106.2(7) . . ?
F152 C224 C225 105.2(7) . . ?
C223 C224 C225 114.8(7) . . ?
F153 C225 F155 108.6(9) . . ?
F153 C225 F154 108.4(8) . . ?
F155 C225 F154 107.5(8) . . ?
F153 C225 C224 112.6(8) . . ?
F155 C225 C224 108.6(7) . . ?
F154 C225 C224 111.1(8) . . ?
C139 O32 C226 112.4(13) . . ?
O32 C226 C227 106.0(12) . . ?
O32 C226 H227 110.5 . . ?
C227 C226 H227 110.5 . . ?
O32 C226 H228 110.5 . . ?
C227 C226 H228 110.5 . . ?
H227 C226 H228 108.7 . . ?
C226 C227 C228 113.6(11) . . ?
C226 C227 H229 108.9 . . ?
C228 C227 H229 108.9 . . ?
C226 C227 H230 108.9 . . ?
C228 C227 H230 108.9 . . ?
H229 C227 H230 107.7 . . ?
C229 C228 C227 110.1(12) . . ?
C229 C228 H231 109.6 . . ?
C227 C228 H231 109.6 . . ?
C229 C228 H232 109.6 . . ?
C227 C228 H232 109.6 . . ?
H231 C228 H232 108.1 . . ?
F156 C229 F157 109.7(15) . . ?
F156 C229 C230 106.8(13) . . ?
F157 C229 C230 106.5(14) . . ?
F156 C229 C228 109.8(13) . . ?
F157 C229 C228 110.7(13) . . ?
C230 C229 C228 113.2(12) . . ?
F160 C230 F158 111.0(17) . . ?
F160 C230 F159 107.6(16) . . ?
F158 C230 F159 106.6(17) . . ?
F160 C230 C229 112.1(14) . . ?
F158 C230 C229 109.6(14) . . ?
F159 C230 C229 109.9(14) . . ?
C232 C231 H233 109.5 . . ?
C232 C231 H234 109.5 . . ?
H233 C231 H234 109.5 . . ?
C232 C231 H235 109.5 . . ?
H233 C231 H235 109.5 . . ?
H234 C231 H235 109.5 . . ?
C231 C232 C233 117.8(6) . . ?
C231 C232 H236 107.8 . . ?
C233 C232 H236 107.8 . . ?
C231 C232 H237 107.8 . . ?
C233 C232 H237 107.8 . . ?
H236 C232 H237 107.2 . . ?
C234 C233 C232 117.0(6) . . ?
C234 C233 H238 108.1 . . ?
C232 C233 H238 108.1 . . ?
C234 C233 H239 108.1 . . ?
C232 C233 H239 108.1 . . ?
H238 C233 H239 107.3 . . ?
C233 C234 C235 114.5(6) . . ?
C233 C234 H240 108.6 . . ?
C235 C234 H240 108.6 . . ?
C233 C234 H241 108.6 . . ?
C235 C234 H241 108.6 . . ?
H240 C234 H241 107.6 . . ?
C234 C235 H242 109.5 . . ?
C234 C235 H243 109.5 . . ?
H242 C235 H243 109.5 . . ?
C234 C235 H244 109.5 . . ?
H242 C235 H244 109.5 . . ?
H243 C235 H244 109.5 . . ?
C237 C236 H245 109.5 . . ?
C237 C236 H246 109.5 . . ?
H245 C236 H246 109.5 . . ?
C237 C236 H247 109.5 . . ?
H245 C236 H247 109.5 . . ?
H246 C236 H247 109.5 . . ?
C236 C237 C238 122.7(8) . . ?
C236 C237 H248 106.7 . . ?
C238 C237 H248 106.7 . . ?
C236 C237 H249 106.7 . . ?
C238 C237 H249 106.7 . . ?
H248 C237 H249 106.6 . . ?
C239 C238 C237 126.5(8) . . ?
C239 C238 H250 105.7 . . ?
C237 C238 H250 105.7 . . ?
C239 C238 H251 105.7 . . ?
C237 C238 H251 105.7 . . ?
H250 C238 H251 106.1 . . ?
C238 C239 C240 126.0(8) . . ?
C238 C239 H252 105.8 . . ?
C240 C239 H252 105.8 . . ?
C238 C239 H253 105.8 . . ?
C240 C239 H253 105.8 . . ?
H252 C239 H253 106.2 . . ?
C239 C240 H254 109.5 . . ?
C239 C240 H255 109.5 . . ?
H254 C240 H255 109.5 . . ?
C239 C240 H256 109.5 . . ?
H254 C240 H256 109.5 . . ?
H255 C240 H256 109.5 . . ?
C242 C241 H257 109.5 . . ?
C242 C241 H258 109.5 . . ?
H257 C241 H258 109.5 . . ?
C242 C241 H259 109.5 . . ?
H257 C241 H259 109.5 . . ?
H258 C241 H259 109.5 . . ?
C241 C242 C243 128(3) . . ?
C241 C242 H260 105.3 . . ?
C243 C242 H260 105.3 . . ?
C241 C242 H261 105.3 . . ?
C243 C242 H261 105.3 . . ?
H260 C242 H261 106.0 . . ?
C242 C243 C244 111(2) . . ?
C242 C243 H262 109.5 . . ?
C244 C243 H262 109.5 . . ?
C242 C243 H263 109.5 . . ?
C244 C243 H263 109.5 . . ?
H262 C243 H263 108.1 . . ?
C245 C244 C243 116(3) . . ?
C245 C244 H264 108.2 . . ?
C243 C244 H264 108.2 . . ?
C245 C244 H265 108.2 . . ?
C243 C244 H265 108.2 . . ?
H264 C244 H265 107.4 . . ?
C244 C245 H266 109.5 . . ?
C244 C245 H267 109.5 . . ?
H266 C245 H267 109.5 . . ?
C244 C245 H268 109.5 . . ?
H266 C245 H268 109.5 . . ?
H267 C245 H268 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C33 1.521(6) . ?
C1 C6 1.525(7) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C9 1.516(7) . ?
C2 C12 1.522(7) . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C15 1.523(7) . ?
C3 C18 1.525(6) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 C24 1.514(6) . ?
C4 C21 1.521(6) . ?
C4 H7 0.9900 . ?
C4 H8 0.9900 . ?
C5 C27 1.518(6) . ?
C5 C30 1.520(6) . ?
C5 H9 0.9900 . ?
C5 H10 0.9900 . ?
C6 C7 1.386(7) . ?
C6 C11 1.387(6) . ?
C7 C8 1.373(7) . ?
C7 O3 1.387(15) . ?
C7 O2 1.393(13) . ?
C7 O1 1.396(11) . ?
C8 C9 1.398(7) . ?
C8 H11 0.9500 . ?
C9 C10 1.397(7) . ?
C10 O4 1.393(5) . ?
C10 C11 1.393(7) . ?
C11 H12 0.9500 . ?
C12 C13 1.381(7) . ?
C12 C17 1.393(6) . ?
C13 C14 1.393(7) . ?
C13 O5 1.395(6) . ?
C14 C15 1.383(7) . ?
C14 H13 0.9500 . ?
C15 C16 1.390(7) . ?
C16 O6 1.382(6) . ?
C16 C17 1.395(7) . ?
C17 H14 0.9500 . ?
C18 C23 1.393(6) . ?
C18 C19 1.401(6) . ?
C19 C20 1.381(7) . ?
C19 O8 1.384(15) . ?
C19 O7 1.388(9) . ?
C20 C21 1.393(7) . ?
C20 H15 0.9500 . ?
C21 C22 1.393(6) . ?
C22 O9 1.380(5) . ?
C22 C23 1.388(6) . ?
C23 H16 0.9500 . ?
C24 C29 1.383(6) . ?
C24 C25 1.401(6) . ?
C25 O10 1.372(5) . ?
C25 C26 1.392(6) . ?
C26 C27 1.385(6) . ?
C26 H17 0.9500 . ?
C27 C28 1.406(6) . ?
C28 O11 1.367(6) . ?
C28 C29 1.402(6) . ?
C29 H18 0.9500 . ?
C30 C35 1.395(6) . ?
C30 C31 1.398(6) . ?
C31 O12 1.375(7) . ?
C31 C32 1.391(6) . ?
C31 O13 1.405(15) . ?
C32 C33 1.383(6) . ?
C32 H19 0.9500 . ?
C33 C34 1.384(7) . ?
C34 O14 1.382(6) . ?
C34 C35 1.391(6) . ?
C35 H20 0.9500 . ?
O1 C36 1.423(13) . ?
C36 C37 1.502(12) . ?
C36 H21 0.9900 . ?
C36 H22 0.9900 . ?
C37 C38 1.492(12) . ?
C37 H23 0.9900 . ?
C37 H24 0.9900 . ?
C38 C39 1.489(11) . ?
C38 H25 0.9900 . ?
C38 H26 0.9900 . ?
C39 F1 1.348(11) . ?
C39 F2 1.365(11) . ?
C39 C40 1.528(11) . ?
C40 F3 1.302(11) . ?
C40 F5 1.302(12) . ?
C40 F4 1.340(12) . ?
O2 C41 1.429(14) . ?
C41 C42 1.504(13) . ?
C41 H27 0.9900 . ?
C41 H28 0.9900 . ?
C42 C43 1.503(14) . ?
C42 H29 0.9900 . ?
C42 H30 0.9900 . ?
C43 C44 1.500(12) . ?
C43 H31 0.9900 . ?
C43 H32 0.9900 . ?
C44 F6 1.355(13) . ?
C44 F7 1.366(13) . ?
C44 C45 1.522(13) . ?
C45 F10 1.298(14) . ?
C45 F8 1.306(14) . ?
C45 F9 1.341(14) . ?
O3 C46 1.435(15) . ?
C46 C47 1.515(15) . ?
C46 H33 0.9900 . ?
C46 H34 0.9900 . ?
C47 C48 1.506(15) . ?
C47 H35 0.9900 . ?
C47 H36 0.9900 . ?
C48 C49 1.504(14) . ?
C48 H37 0.9900 . ?
C48 H38 0.9900 . ?
C49 F11 1.353(14) . ?
C49 F12 1.364(14) . ?
C49 C50 1.521(14) . ?
C50 F13 1.313(14) . ?
C50 F15 1.317(14) . ?
C50 F14 1.329(14) . ?
O4 C51 1.412(6) . ?
C51 C52 1.504(7) . ?
C51 H39 0.9900 . ?
C51 H40 0.9900 . ?
C52 C53 1.540(7) . ?
C52 H41 0.9900 . ?
C52 H42 0.9900 . ?
C53 C54 1.477(7) . ?
C53 H43 0.9900 . ?
C53 H44 0.9900 . ?
C54 F16 1.359(6) . ?
C54 F17 1.366(6) . ?
C54 C55 1.532(8) . ?
C55 F18 1.304(7) . ?
C55 F19 1.327(7) . ?
C55 F20 1.339(8) . ?
O5 C56 1.404(7) . ?
C56 C57 1.515(8) . ?
C56 H45 0.9900 . ?
C56 H46 0.9900 . ?
C57 C58 1.529(8) . ?
C57 H47 0.9900 . ?
C57 H48 0.9900 . ?
C58 C59 1.501(10) . ?
C58 H49 0.9900 . ?
C58 H50 0.9900 . ?
C59 F22 1.341(8) . ?
C59 F21 1.378(8) . ?
C59 C60 1.528(11) . ?
C60 F25 1.284(10) . ?
C60 F23 1.320(11) . ?
C60 F24 1.339(11) . ?
O6 C61 1.412(6) . ?
C61 C62 1.508(6) . ?
C61 H51 0.9900 . ?
C61 H52 0.9900 . ?
C62 C63 1.519(7) . ?
C62 H53 0.9900 . ?
C62 H54 0.9900 . ?
C63 C64 1.494(6) . ?
C63 H55 0.9900 . ?
C63 H56 0.9900 . ?
C64 F26 1.351(6) . ?
C64 F27 1.361(6) . ?
C64 C65 1.520(8) . ?
C65 F30 1.297(7) . ?
C65 F29 1.307(7) . ?
C65 F28 1.318(6) . ?
O7 C66 1.449(11) . ?
C66 C67 1.506(9) . ?
C66 H57 0.9900 . ?
C66 H58 0.9900 . ?
C67 C68 1.522(9) . ?
C67 H59 0.9900 . ?
C67 H60 0.9900 . ?
C68 C69 1.489(9) . ?
C68 H61 0.9900 . ?
C68 H62 0.9900 . ?
C69 F31 1.356(9) . ?
C69 F32 1.370(9) . ?
C69 C70 1.522(10) . ?
C70 F35 1.310(10) . ?
C70 F34 1.320(10) . ?
C70 F33 1.330(9) . ?
O8 C71 1.434(14) . ?
C71 C72 1.518(15) . ?
C71 H63 0.9900 . ?
C71 H64 0.9900 . ?
C72 C73 1.500(14) . ?
C72 H65 0.9900 . ?
C72 H66 0.9900 . ?
C73 C74 1.501(14) . ?
C73 H67 0.9900 . ?
C73 H68 0.9900 . ?
C74 F36 1.353(14) . ?
C74 F37 1.358(14) . ?
C74 C75 1.530(14) . ?
C75 F40 1.298(14) . ?
C75 F38 1.317(14) . ?
C75 F39 1.320(15) . ?
O9 C76 1.435(5) . ?
C76 C77 1.498(7) . ?
C76 H69 0.9900 . ?
C76 H70 0.9900 . ?
C77 C78 1.519(7) . ?
C77 H71 0.9900 . ?
C77 H72 0.9900 . ?
C78 C79 1.488(8) . ?
C78 H73 0.9900 . ?
C78 H74 0.9900 . ?
C79 F41 1.327(6) . ?
C79 F42 1.361(7) . ?
C79 C80 1.531(9) . ?
C80 F45 1.292(8) . ?
C80 F44 1.307(8) . ?
C80 F43 1.332(8) . ?
O10 C81 1.425(5) . ?
C81 C82 1.497(7) . ?
C81 H75 0.9900 . ?
C81 H76 0.9900 . ?
C82 C83 1.509(7) . ?
C82 H77 0.9900 . ?
C82 H78 0.9900 . ?
C83 C84 1.474(9) . ?
C83 H79 0.9900 . ?
C83 H80 0.9900 . ?
C84 F46 1.320(8) . ?
C84 F47 1.368(9) . ?
C84 C85 1.528(10) . ?
C85 F50 1.298(11) . ?
C85 F48 1.314(8) . ?
C85 F49 1.341(10) . ?
O11 C86 1.412(5) . ?
C86 C87 1.508(7) . ?
C86 H81 0.9900 . ?
C86 H82 0.9900 . ?
C87 C88 1.512(8) . ?
C87 H83 0.9900 . ?
C87 H84 0.9900 . ?
C88 C89 1.446(9) . ?
C88 H85 0.9900 . ?
C88 H86 0.9900 . ?
C89 F51 1.350(8) . ?
C89 F52 1.412(9) . ?
C89 C90 1.518(10) . ?
C90 F53 1.253(9) . ?
C90 F54 1.312(10) . ?
C90 F55 1.325(11) . ?
O12 C91 1.425(8) . ?
C91 C92 1.519(8) . ?
C91 H87 0.9900 . ?
C91 H88 0.9900 . ?
C92 C93 1.536(8) . ?
C92 H89 0.9900 . ?
C92 H90 0.9900 . ?
C93 C94 1.501(9) . ?
C93 H91 0.9900 . ?
C93 H92 0.9900 . ?
C94 F56 1.345(8) . ?
C94 F57 1.357(9) . ?
C94 C95 1.516(10) . ?
C95 F60 1.313(10) . ?
C95 F58 1.317(10) . ?
C95 F59 1.332(9) . ?
O13 C96 1.445(14) . ?
C96 C97 1.508(14) . ?
C96 H93 0.9900 . ?
C96 H94 0.9900 . ?
C97 C98 1.491(14) . ?
C97 H95 0.9900 . ?
C97 H96 0.9900 . ?
C98 C99 1.499(13) . ?
C98 H97 0.9900 . ?
C98 H98 0.9900 . ?
C99 F61 1.347(13) . ?
C99 F62 1.374(13) . ?
C99 C100 1.514(13) . ?
C100 F64 1.319(14) . ?
C100 F65 1.326(14) . ?
C100 F63 1.333(14) . ?
O14 C101 1.417(6) . ?
C101 C102 1.520(7) . ?
C101 H99 0.9900 . ?
C101 H100 0.9900 . ?
C102 C103 1.502(8) . ?
C102 H101 0.9900 . ?
C102 H102 0.9900 . ?
C103 C104 1.496(9) . ?
C103 H103 0.9900 . ?
C103 H104 0.9900 . ?
C104 F67 1.344(8) . ?
C104 F66 1.354(7) . ?
C104 C105 1.522(10) . ?
C105 F69 1.237(9) . ?
C105 F70 1.283(10) . ?
C105 F68 1.344(10) . ?
C106 C111 1.515(6) . ?
C106 C138 1.543(6) . ?
C106 H105 0.9900 . ?
C106 H106 0.9900 . ?
C107 C117 1.508(6) . ?
C107 C114 1.516(6) . ?
C107 H107 0.9900 . ?
C107 H108 0.9900 . ?
C108 C120 1.517(6) . ?
C108 C123 1.519(6) . ?
C108 H109 0.9900 . ?
C108 H110 0.9900 . ?
C109 C126 1.515(6) . ?
C109 C129 1.523(6) . ?
C109 H111 0.9900 . ?
C109 H112 0.9900 . ?
C110 C135 1.523(6) . ?
C110 C132 1.530(6) . ?
C110 H113 0.9900 . ?
C110 H114 0.9900 . ?
C111 C116 1.382(6) . ?
C111 C112 1.389(7) . ?
C112 O15 1.387(9) . ?
C112 O16 1.394(14) . ?
C112 C113 1.401(6) . ?
C113 C114 1.379(6) . ?
C113 H115 0.9500 . ?
C114 C115 1.396(7) . ?
C115 O17 1.378(10) . ?
C115 O18 1.382(14) . ?
C115 C116 1.387(6) . ?
C116 H116 0.9500 . ?
C117 C118 1.395(6) . ?
C117 C122 1.403(6) . ?
C118 O19 1.381(5) . ?
C118 C119 1.392(6) . ?
C119 C120 1.391(6) . ?
C119 H117 0.9500 . ?
C120 C121 1.397(6) . ?
C121 O20 1.383(5) . ?
C121 C122 1.387(6) . ?
C122 H118 0.9500 . ?
C123 C124 1.385(6) . ?
C123 C128 1.408(6) . ?
C124 C125 1.385(7) . ?
C124 O22 1.393(12) . ?
C124 O21 1.396(13) . ?
C125 C126 1.391(7) . ?
C125 H119 0.9500 . ?
C126 C127 1.397(6) . ?
C127 O23 1.368(8) . ?
C127 O24 1.370(16) . ?
C127 C128 1.395(6) . ?
C128 H120 0.9500 . ?
C129 C134 1.388(7) . ?
C129 C130 1.399(7) . ?
C130 O25 1.375(10) . ?
C130 C131 1.394(6) . ?
C130 O26 1.412(13) . ?
C131 C132 1.380(7) . ?
C131 H121 0.9500 . ?
C132 C133 1.384(7) . ?
C133 O27 1.375(6) . ?
C133 C134 1.393(6) . ?
C134 H122 0.9500 . ?
C135 C140 1.379(7) . ?
C135 C136 1.380(6) . ?
C136 O28 1.381(9) . ?
C136 C137 1.404(6) . ?
C136 O30 1.425(12) . ?
C136 O29 1.425(12) . ?
C137 C138 1.387(6) . ?
C137 H123 0.9500 . ?
C138 C139 1.389(6) . ?
C139 C140 1.381(6) . ?
C139 O31 1.397(7) . ?
C139 O32 1.417(14) . ?
C140 H124 0.9500 . ?
O15 C141 1.411(11) . ?
C141 C142 1.508(10) . ?
C141 H125 0.9900 . ?
C141 H126 0.9900 . ?
C142 C143 1.503(10) . ?
C142 H127 0.9900 . ?
C142 H128 0.9900 . ?
C143 C144 1.492(9) . ?
C143 H129 0.9900 . ?
C143 H130 0.9900 . ?
C144 F71 1.362(8) . ?
C144 F72 1.375(8) . ?
C144 C145 1.513(10) . ?
C145 F75 1.314(10) . ?
C145 F73 1.321(10) . ?
C145 F74 1.331(10) . ?
O16 C146 1.431(14) . ?
C146 C147 1.511(13) . ?
C146 H131 0.9900 . ?
C146 H132 0.9900 . ?
C147 C148 1.507(13) . ?
C147 H133 0.9900 . ?
C147 H134 0.9900 . ?
C148 C149 1.499(13) . ?
C148 H135 0.9900 . ?
C148 H136 0.9900 . ?
C149 F76 1.351(13) . ?
C149 F77 1.363(13) . ?
C149 C150 1.523(13) . ?
C150 F80 1.308(13) . ?
C150 F78 1.311(13) . ?
C150 F79 1.321(13) . ?
O17 C151 1.432(11) . ?
C151 C152 1.517(10) . ?
C151 H137 0.9900 . ?
C151 H138 0.9900 . ?
C152 C153 1.537(10) . ?
C152 H139 0.9900 . ?
C152 H140 0.9900 . ?
C153 C154 1.494(10) . ?
C153 H141 0.9900 . ?
C153 H142 0.9900 . ?
C154 F82 1.347(9) . ?
C154 F81 1.354(10) . ?
C154 C155 1.522(10) . ?
C155 F85 1.295(11) . ?
C155 F84 1.313(11) . ?
C155 F83 1.319(10) . ?
O18 C156 1.427(13) . ?
C156 C157 1.515(14) . ?
C156 H143 0.9900 . ?
C156 H144 0.9900 . ?
C157 C158 1.530(14) . ?
C157 H145 0.9900 . ?
C157 H146 0.9900 . ?
C158 C159 1.499(13) . ?
C158 H147 0.9900 . ?
C158 H148 0.9900 . ?
C159 F86 1.359(13) . ?
C159 F87 1.363(13) . ?
C159 C160 1.520(13) . ?
C160 F90 1.306(13) . ?
C160 F89 1.312(13) . ?
C160 F88 1.320(13) . ?
O19 C161 1.417(6) . ?
C161 C162 1.512(7) . ?
C161 H149 0.9900 . ?
C161 H150 0.9900 . ?
C162 C163 1.516(8) . ?
C162 H151 0.9900 . ?
C162 H152 0.9900 . ?
C163 C164 1.471(10) . ?
C163 H153 0.9900 . ?
C163 H154 0.9900 . ?
C164 F91 1.338(9) . ?
C164 F92 1.353(7) . ?
C164 C165 1.542(10) . ?
C165 F93 1.293(12) . ?
C165 F95 1.307(9) . ?
C165 F94 1.339(11) . ?
O20 C166 1.419(5) . ?
C166 C167 1.512(6) . ?
C166 H155 0.9900 . ?
C166 H156 0.9900 . ?
C167 C168 1.517(6) . ?
C167 H157 0.9900 . ?
C167 H158 0.9900 . ?
C168 C169 1.490(6) . ?
C168 H159 0.9900 . ?
C168 H160 0.9900 . ?
C169 F97 1.354(5) . ?
C169 F96 1.362(5) . ?
C169 C170 1.525(7) . ?
C170 F98 1.306(5) . ?
C170 F100 1.314(6) . ?
C170 F99 1.335(6) . ?
O21 C171 1.432(12) . ?
C171 C172 1.521(13) . ?
C171 H161 0.9900 . ?
C171 H162 0.9900 . ?
C172 C173 1.519(13) . ?
C172 H163 0.9900 . ?
C172 H164 0.9900 . ?
C173 C174 1.505(12) . ?
C173 H165 0.9900 . ?
C173 H166 0.9900 . ?
C174 F101 1.351(12) . ?
C174 F102 1.366(12) . ?
C174 C175 1.525(13) . ?
C175 F104 1.314(13) . ?
C175 F103 1.322(13) . ?
C175 F105 1.322(13) . ?
O22 C176 1.440(12) . ?
C176 C177 1.523(12) . ?
C176 H167 0.9900 . ?
C176 H168 0.9900 . ?
C177 C178 1.511(13) . ?
C177 H169 0.9900 . ?
C177 H170 0.9900 . ?
C178 C179 1.495(12) . ?
C178 H171 0.9900 . ?
C178 H172 0.9900 . ?
C179 F106 1.355(12) . ?
C179 F107 1.375(12) . ?
C179 C180 1.510(13) . ?
C180 F109 1.316(13) . ?
C180 F110 1.318(12) . ?
C180 F108 1.323(13) . ?
O23 C181 1.445(8) . ?
C181 C182 1.514(11) . ?
C181 H173 0.9900 . ?
C181 H174 0.9900 . ?
C182 C183 1.516(10) . ?
C182 H175 0.9900 . ?
C182 H176 0.9900 . ?
C183 C184 1.488(10) . ?
C183 H177 0.9900 . ?
C183 H178 0.9900 . ?
C184 F111 1.350(8) . ?
C184 F112 1.368(8) . ?
C184 C185 1.527(9) . ?
C185 F115 1.296(9) . ?
C185 F113 1.308(9) . ?
C185 F114 1.311(10) . ?
O24 C186 1.436(14) . ?
C186 C187 1.516(14) . ?
C186 H179 0.9900 . ?
C186 H180 0.9900 . ?
C187 C188 1.517(13) . ?
C187 H181 0.9900 . ?
C187 H182 0.9900 . ?
C188 C189 1.494(13) . ?
C188 H183 0.9900 . ?
C188 H184 0.9900 . ?
C189 F116 1.354(13) . ?
C189 F117 1.363(13) . ?
C189 C190 1.521(12) . ?
C190 F120 1.301(13) . ?
C190 F118 1.312(13) . ?
C190 F119 1.324(13) . ?
O25 C191 1.421(10) . ?
C191 C192 1.519(10) . ?
C191 H185 0.9900 . ?
C191 H186 0.9900 . ?
C192 C193 1.517(9) . ?
C192 H187 0.9900 . ?
C192 H188 0.9900 . ?
C193 C194 1.500(10) . ?
C193 H189 0.9900 . ?
C193 H190 0.9900 . ?
C194 F122 1.360(10) . ?
C194 F121 1.368(9) . ?
C194 C195 1.519(12) . ?
C195 F125 1.324(10) . ?
C195 F123 1.343(10) . ?
C195 F124 1.358(10) . ?
O26 C196 1.434(12) . ?
C196 C197 1.507(13) . ?
C196 H191 0.9900 . ?
C196 H192 0.9900 . ?
C197 C198 1.502(13) . ?
C197 H193 0.9900 . ?
C197 H194 0.9900 . ?
C198 C199 1.483(12) . ?
C198 H195 0.9900 . ?
C198 H196 0.9900 . ?
C199 F126 1.348(13) . ?
C199 F127 1.377(12) . ?
C199 C200 1.522(13) . ?
C200 F128 1.313(13) . ?
C200 F130 1.318(13) . ?
C200 F129 1.328(13) . ?
O27 C201 1.381(6) . ?
C201 C202 1.554(7) . ?
C201 H197 0.9900 . ?
C201 H198 0.9900 . ?
C202 C203 1.485(8) . ?
C202 H199 0.9900 . ?
C202 H200 0.9900 . ?
C203 C204 1.497(8) . ?
C203 H201 0.9900 . ?
C203 H202 0.9900 . ?
C204 F132 1.373(7) . ?
C204 F131 1.379(6) . ?
C204 C205 1.478(10) . ?
C205 F133 1.321(9) . ?
C205 F134 1.331(8) . ?
C205 F135 1.338(10) . ?
O28 C206 1.426(9) . ?
C206 C207 1.507(9) . ?
C206 H203 0.9900 . ?
C206 H204 0.9900 . ?
C207 C208 1.516(9) . ?
C207 H205 0.9900 . ?
C207 H206 0.9900 . ?
C208 C209 1.483(10) . ?
C208 H207 0.9900 . ?
C208 H208 0.9900 . ?
C209 F136 1.345(8) . ?
C209 F137 1.359(8) . ?
C209 C210 1.528(10) . ?
C210 F138 1.292(10) . ?
C210 F139 1.325(10) . ?
C210 F140 1.334(10) . ?
O29 C211 1.436(15) . ?
C211 C212 1.515(15) . ?
C211 H209 0.9900 . ?
C211 H210 0.9900 . ?
C212 C213 1.494(15) . ?
C212 H211 0.9900 . ?
C212 H212 0.9900 . ?
C213 C214 1.491(14) . ?
C213 H213 0.9900 . ?
C213 H214 0.9900 . ?
C214 F142 1.359(14) . ?
C214 F141 1.367(14) . ?
C214 C215 1.517(14) . ?
C215 F143 1.314(14) . ?
C215 F144 1.320(14) . ?
C215 F145 1.321(14) . ?
O30 C216 1.433(15) . ?
C216 C217 1.506(15) . ?
C216 H215 0.9900 . ?
C216 H216 0.9900 . ?
C217 C218 1.499(14) . ?
C217 H217 0.9900 . ?
C217 H218 0.9900 . ?
C218 C219 1.501(13) . ?
C218 H219 0.9900 . ?
C218 H220 0.9900 . ?
C219 F147 1.350(14) . ?
C219 F146 1.352(14) . ?
C219 C220 1.524(13) . ?
C220 F150 1.304(14) . ?
C220 F148 1.315(14) . ?
C220 F149 1.328(14) . ?
O31 C221 1.428(8) . ?
C221 C222 1.498(9) . ?
C221 H221 0.9900 . ?
C221 H222 0.9900 . ?
C222 C223 1.495(9) . ?
C222 H223 0.9900 . ?
C222 H224 0.9900 . ?
C223 C224 1.492(9) . ?
C223 H225 0.9900 . ?
C223 H226 0.9900 . ?
C224 F151 1.340(9) . ?
C224 F152 1.353(9) . ?
C224 C225 1.533(10) . ?
C225 F153 1.313(10) . ?
C225 F155 1.317(11) . ?
C225 F154 1.328(11) . ?
O32 C226 1.434(13) . ?
C226 C227 1.511(13) . ?
C226 H227 0.9900 . ?
C226 H228 0.9900 . ?
C227 C228 1.522(13) . ?
C227 H229 0.9900 . ?
C227 H230 0.9900 . ?
C228 C229 1.507(13) . ?
C228 H231 0.9900 . ?
C228 H232 0.9900 . ?
C229 F156 1.353(13) . ?
C229 F157 1.364(14) . ?
C229 C230 1.506(13) . ?
C230 F160 1.297(13) . ?
C230 F158 1.302(14) . ?
C230 F159 1.329(14) . ?
C231 C232 1.479(11) . ?
C231 H233 0.9800 . ?
C231 H234 0.9800 . ?
C231 H235 0.9800 . ?
C232 C233 1.487(10) . ?
C232 H236 0.9900 . ?
C232 H237 0.9900 . ?
C233 C234 1.486(10) . ?
C233 H238 0.9900 . ?
C233 H239 0.9900 . ?
C234 C235 1.492(10) . ?
C234 H240 0.9900 . ?
C234 H241 0.9900 . ?
C235 H242 0.9800 . ?
C235 H243 0.9800 . ?
C235 H244 0.9800 . ?
C236 C237 1.395(14) . ?
C236 H245 0.9800 . ?
C236 H246 0.9800 . ?
C236 H247 0.9800 . ?
C237 C238 1.457(13) . ?
C237 H248 0.9900 . ?
C237 H249 0.9900 . ?
C238 C239 1.403(14) . ?
C238 H250 0.9900 . ?
C238 H251 0.9900 . ?
C239 C240 1.412(14) . ?
C239 H252 0.9900 . ?
C239 H253 0.9900 . ?
C240 H254 0.9800 . ?
C240 H255 0.9800 . ?
C240 H256 0.9800 . ?
C241 C242 1.45(2) . ?
C241 H257 0.9800 . ?
C241 H258 0.9800 . ?
C241 H259 0.9800 . ?
C242 C243 1.47(2) . ?
C242 H260 0.9900 . ?
C242 H261 0.9900 . ?
C243 C244 1.50(2) . ?
C243 H262 0.9900 . ?
C243 H263 0.9900 . ?
C244 C245 1.48(2) . ?
C244 H264 0.9900 . ?
C244 H265 0.9900 . ?
C245 H266 0.9800 . ?
C245 H267 0.9800 . ?
C245 H268 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C33 C1 C6 C7 93.0(5) . . . . ?
C33 C1 C6 C11 -84.4(5) . . . . ?
C11 C6 C7 C8 -1.5(7) . . . . ?
C1 C6 C7 C8 -178.9(4) . . . . ?
C11 C6 C7 O3 177(3) . . . . ?
C1 C6 C7 O3 0(3) . . . . ?
C11 C6 C7 O2 176.0(19) . . . . ?
C1 C6 C7 O2 -1.4(19) . . . . ?
C11 C6 C7 O1 -175.0(14) . . . . ?
C1 C6 C7 O1 7.6(15) . . . . ?
C6 C7 C8 C9 2.6(7) . . . . ?
O3 C7 C8 C9 -176(3) . . . . ?
O2 C7 C8 C9 -174(2) . . . . ?
O1 C7 C8 C9 175.5(16) . . . . ?
C7 C8 C9 C10 -1.6(6) . . . . ?
C7 C8 C9 C2 179.2(4) . . . . ?
C12 C2 C9 C10 88.4(5) . . . . ?
C12 C2 C9 C8 -92.4(5) . . . . ?
C8 C9 C10 O4 178.8(4) . . . . ?
C2 C9 C10 O4 -2.0(6) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C2 C9 C10 C11 178.9(4) . . . . ?
C7 C6 C11 C10 -0.5(6) . . . . ?
C1 C6 C11 C10 176.9(4) . . . . ?
O4 C10 C11 C6 -177.6(4) . . . . ?
C9 C10 C11 C6 1.5(6) . . . . ?
C9 C2 C12 C13 85.8(5) . . . . ?
C9 C2 C12 C17 -93.5(5) . . . . ?
C17 C12 C13 C14 2.1(7) . . . . ?
C2 C12 C13 C14 -177.2(4) . . . . ?
C17 C12 C13 O5 -176.5(4) . . . . ?
C2 C12 C13 O5 4.2(6) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
O5 C13 C14 C15 177.4(4) . . . . ?
C13 C14 C15 C16 -1.1(7) . . . . ?
C13 C14 C15 C3 174.8(4) . . . . ?
C18 C3 C15 C14 -91.2(5) . . . . ?
C18 C3 C15 C16 84.5(5) . . . . ?
C14 C15 C16 O6 -178.3(4) . . . . ?
C3 C15 C16 O6 5.9(6) . . . . ?
C14 C15 C16 C17 2.2(6) . . . . ?
C3 C15 C16 C17 -173.7(4) . . . . ?
C13 C12 C17 C16 -1.0(6) . . . . ?
C2 C12 C17 C16 178.3(4) . . . . ?
O6 C16 C17 C12 179.3(4) . . . . ?
C15 C16 C17 C12 -1.2(6) . . . . ?
C15 C3 C18 C23 -82.0(5) . . . . ?
C15 C3 C18 C19 94.9(5) . . . . ?
C23 C18 C19 C20 -0.7(6) . . . . ?
C3 C18 C19 C20 -177.6(4) . . . . ?
C23 C18 C19 O8 -169(2) . . . . ?
C3 C18 C19 O8 14(2) . . . . ?
C23 C18 C19 O7 175.5(9) . . . . ?
C3 C18 C19 O7 -1.4(10) . . . . ?
O8 C19 C20 C21 170(2) . . . . ?
O7 C19 C20 C21 -173.8(9) . . . . ?
C18 C19 C20 C21 2.0(7) . . . . ?
C19 C20 C21 C22 -1.1(6) . . . . ?
C19 C20 C21 C4 178.9(4) . . . . ?
C24 C4 C21 C22 91.1(5) . . . . ?
C24 C4 C21 C20 -88.8(5) . . . . ?
C20 C21 C22 O9 178.1(3) . . . . ?
C4 C21 C22 O9 -1.8(5) . . . . ?
C20 C21 C22 C23 -1.3(6) . . . . ?
C4 C21 C22 C23 178.8(4) . . . . ?
O9 C22 C23 C18 -176.7(4) . . . . ?
C21 C22 C23 C18 2.6(6) . . . . ?
C19 C18 C23 C22 -1.7(6) . . . . ?
C3 C18 C23 C22 175.3(4) . . . . ?
C21 C4 C24 C29 -95.1(5) . . . . ?
C21 C4 C24 C25 85.2(5) . . . . ?
C29 C24 C25 O10 -178.7(3) . . . . ?
C4 C24 C25 O10 1.0(6) . . . . ?
C29 C24 C25 C26 0.8(6) . . . . ?
C4 C24 C25 C26 -179.5(4) . . . . ?
O10 C25 C26 C27 179.5(4) . . . . ?
C24 C25 C26 C27 0.0(6) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C25 C26 C27 C5 176.3(4) . . . . ?
C30 C5 C27 C26 -90.1(5) . . . . ?
C30 C5 C27 C28 87.1(5) . . . . ?
C26 C27 C28 O11 -177.2(3) . . . . ?
C5 C27 C28 O11 5.6(6) . . . . ?
C26 C27 C28 C29 0.8(6) . . . . ?
C5 C27 C28 C29 -176.4(4) . . . . ?
C25 C24 C29 C28 -0.9(6) . . . . ?
C4 C24 C29 C28 179.4(4) . . . . ?
O11 C28 C29 C24 177.8(4) . . . . ?
C27 C28 C29 C24 0.1(6) . . . . ?
C27 C5 C30 C35 -88.6(5) . . . . ?
C27 C5 C30 C31 88.3(5) . . . . ?
C35 C30 C31 O12 -178.0(7) . . . . ?
C5 C30 C31 O12 5.0(8) . . . . ?
C35 C30 C31 C32 -0.6(6) . . . . ?
C5 C30 C31 C32 -177.6(4) . . . . ?
C35 C30 C31 O13 168.2(19) . . . . ?
C5 C30 C31 O13 -9(2) . . . . ?
O12 C31 C32 C33 177.9(8) . . . . ?
C30 C31 C32 C33 0.9(6) . . . . ?
O13 C31 C32 C33 -168.9(19) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
C31 C32 C33 C1 178.1(4) . . . . ?
C6 C1 C33 C32 -86.5(5) . . . . ?
C6 C1 C33 C34 91.4(5) . . . . ?
C32 C33 C34 O14 178.9(4) . . . . ?
C1 C33 C34 O14 1.0(6) . . . . ?
C32 C33 C34 C35 -1.7(7) . . . . ?
C1 C33 C34 C35 -179.6(4) . . . . ?
O14 C34 C35 C30 -178.6(4) . . . . ?
C33 C34 C35 C30 2.1(7) . . . . ?
C31 C30 C35 C34 -0.9(6) . . . . ?
C5 C30 C35 C34 176.1(4) . . . . ?
C8 C7 O1 C36 30(3) . . . . ?
C6 C7 O1 C36 -157(2) . . . . ?
C7 O1 C36 C37 167(2) . . . . ?
O1 C36 C37 C38 165(3) . . . . ?
C36 C37 C38 C39 -179(2) . . . . ?
C37 C38 C39 F1 -55(2) . . . . ?
C37 C38 C39 F2 63(2) . . . . ?
C37 C38 C39 C40 -177(2) . . . . ?
F1 C39 C40 F3 54.3(15) . . . . ?
F2 C39 C40 F3 -59.1(14) . . . . ?
C38 C39 C40 F3 177.9(14) . . . . ?
F1 C39 C40 F5 -68.0(15) . . . . ?
F2 C39 C40 F5 178.6(12) . . . . ?
C38 C39 C40 F5 55.6(16) . . . . ?
F1 C39 C40 F4 172.0(12) . . . . ?
F2 C39 C40 F4 58.6(13) . . . . ?
C38 C39 C40 F4 -64.4(16) . . . . ?
C8 C7 O2 C41 -1(4) . . . . ?
C6 C7 O2 C41 -179(3) . . . . ?
C7 O2 C41 C42 -179(3) . . . . ?
O2 C41 C42 C43 -176(3) . . . . ?
C41 C42 C43 C44 -175(3) . . . . ?
C42 C43 C44 F6 -60(3) . . . . ?
C42 C43 C44 F7 59(3) . . . . ?
C42 C43 C44 C45 178(2) . . . . ?
F6 C44 C45 F10 -63(2) . . . . ?
F7 C44 C45 F10 -178(2) . . . . ?
C43 C44 C45 F10 61(2) . . . . ?
F6 C44 C45 F8 60(2) . . . . ?
F7 C44 C45 F8 -54(2) . . . . ?
C43 C44 C45 F8 -176(2) . . . . ?
F6 C44 C45 F9 177.4(19) . . . . ?
F7 C44 C45 F9 63(2) . . . . ?
C43 C44 C45 F9 -59(2) . . . . ?
C8 C7 O3 C46 -8(7) . . . . ?
C6 C7 O3 C46 173(5) . . . . ?
C7 O3 C46 C47 -173(5) . . . . ?
O3 C46 C47 C48 -158(5) . . . . ?
C46 C47 C48 C49 -180(4) . . . . ?
C47 C48 C49 F11 25(5) . . . . ?
C47 C48 C49 F12 143(4) . . . . ?
C47 C48 C49 C50 -97(4) . . . . ?
F11 C49 C50 F13 -53(3) . . . . ?
F12 C49 C50 F13 -167(3) . . . . ?
C48 C49 C50 F13 72(2) . . . . ?
F11 C49 C50 F15 -174(3) . . . . ?
F12 C49 C50 F15 72(3) . . . . ?
C48 C49 C50 F15 -49(2) . . . . ?
F11 C49 C50 F14 68(3) . . . . ?
F12 C49 C50 F14 -46(3) . . . . ?
C48 C49 C50 F14 -167(2) . . . . ?
C11 C10 O4 C51 4.8(6) . . . . ?
C9 C10 O4 C51 -174.3(4) . . . . ?
C10 O4 C51 C52 164.5(4) . . . . ?
O4 C51 C52 C53 176.9(4) . . . . ?
C51 C52 C53 C54 166.7(5) . . . . ?
C52 C53 C54 F16 -66.3(6) . . . . ?
C52 C53 C54 F17 50.8(6) . . . . ?
C52 C53 C54 C55 172.3(5) . . . . ?
F16 C54 C55 F18 59.3(7) . . . . ?
F17 C54 C55 F18 -52.9(7) . . . . ?
C53 C54 C55 F18 -177.1(5) . . . . ?
F16 C54 C55 F19 -179.1(5) . . . . ?
F17 C54 C55 F19 68.8(7) . . . . ?
C53 C54 C55 F19 -55.5(8) . . . . ?
F16 C54 C55 F20 -60.8(6) . . . . ?
F17 C54 C55 F20 -173.0(4) . . . . ?
C53 C54 C55 F20 62.7(7) . . . . ?
C12 C13 O5 C56 -176.6(5) . . . . ?
C14 C13 O5 C56 4.8(7) . . . . ?
C13 O5 C56 C57 78.6(6) . . . . ?
O5 C56 C57 C58 164.5(5) . . . . ?
C56 C57 C58 C59 -177.8(6) . . . . ?
C57 C58 C59 F22 56.3(8) . . . . ?
C57 C58 C59 F21 -62.7(8) . . . . ?
C57 C58 C59 C60 178.6(7) . . . . ?
F22 C59 C60 F25 -179.8(8) . . . . ?
F21 C59 C60 F25 -66.8(10) . . . . ?
C58 C59 C60 F25 54.7(12) . . . . ?
F22 C59 C60 F23 -59.3(10) . . . . ?
F21 C59 C60 F23 53.7(10) . . . . ?
C58 C59 C60 F23 175.2(8) . . . . ?
F22 C59 C60 F24 61.0(10) . . . . ?
F21 C59 C60 F24 174.0(7) . . . . ?
C58 C59 C60 F24 -64.5(10) . . . . ?
C15 C16 O6 C61 176.4(4) . . . . ?
C17 C16 O6 C61 -4.0(6) . . . . ?
C16 O6 C61 C62 -173.0(4) . . . . ?
O6 C61 C62 C63 -179.4(4) . . . . ?
C61 C62 C63 C64 -177.7(4) . . . . ?
C62 C63 C64 F26 -60.4(6) . . . . ?
C62 C63 C64 F27 57.2(6) . . . . ?
C62 C63 C64 C65 177.4(4) . . . . ?
F26 C64 C65 F30 -62.9(6) . . . . ?
F27 C64 C65 F30 -176.1(4) . . . . ?
C63 C64 C65 F30 61.4(6) . . . . ?
F26 C64 C65 F29 175.5(5) . . . . ?
F27 C64 C65 F29 62.4(6) . . . . ?
C63 C64 C65 F29 -60.1(6) . . . . ?
F26 C64 C65 F28 56.1(6) . . . . ?
F27 C64 C65 F28 -57.1(6) . . . . ?
C63 C64 C65 F28 -179.6(4) . . . . ?
C20 C19 O7 C66 -15.6(17) . . . . ?
C18 C19 O7 C66 168.4(9) . . . . ?
C19 O7 C66 C67 -164.4(12) . . . . ?
O7 C66 C67 C68 -177.6(11) . . . . ?
C66 C67 C68 C69 -171.4(10) . . . . ?
C67 C68 C69 F31 -58.4(10) . . . . ?
C67 C68 C69 F32 59.9(10) . . . . ?
C67 C68 C69 C70 -178.4(8) . . . . ?
F31 C69 C70 F35 -61.1(9) . . . . ?
F32 C69 C70 F35 -176.2(8) . . . . ?
C68 C69 C70 F35 61.2(11) . . . . ?
F31 C69 C70 F34 178.1(8) . . . . ?
F32 C69 C70 F34 63.0(10) . . . . ?
C68 C69 C70 F34 -59.6(11) . . . . ?
F31 C69 C70 F33 60.0(11) . . . . ?
F32 C69 C70 F33 -55.1(11) . . . . ?
C68 C69 C70 F33 -177.7(9) . . . . ?
C20 C19 O8 C71 27(5) . . . . ?
C18 C19 O8 C71 -164(3) . . . . ?
C19 O8 C71 C72 164(3) . . . . ?
O8 C71 C72 C73 151(3) . . . . ?
C71 C72 C73 C74 -178(3) . . . . ?
C72 C73 C74 F36 -70(3) . . . . ?
C72 C73 C74 F37 59(3) . . . . ?
C72 C73 C74 C75 177(2) . . . . ?
F36 C74 C75 F40 -60(2) . . . . ?
F37 C74 C75 F40 -175(2) . . . . ?
C73 C74 C75 F40 58(2) . . . . ?
F36 C74 C75 F38 62(2) . . . . ?
F37 C74 C75 F38 -53(2) . . . . ?
C73 C74 C75 F38 -180(2) . . . . ?
F36 C74 C75 F39 179(2) . . . . ?
F37 C74 C75 F39 64(2) . . . . ?
C73 C74 C75 F39 -63(2) . . . . ?
C23 C22 O9 C76 2.2(5) . . . . ?
C21 C22 O9 C76 -177.2(3) . . . . ?
C22 O9 C76 C77 175.3(3) . . . . ?
O9 C76 C77 C78 -180.0(3) . . . . ?
C76 C77 C78 C79 176.2(4) . . . . ?
C77 C78 C79 F41 -58.2(6) . . . . ?
C77 C78 C79 F42 60.6(5) . . . . ?
C77 C78 C79 C80 -179.9(5) . . . . ?
F41 C79 C80 F45 -63.3(8) . . . . ?
F42 C79 C80 F45 -177.2(6) . . . . ?
C78 C79 C80 F45 61.0(8) . . . . ?
F41 C79 C80 F44 177.4(5) . . . . ?
F42 C79 C80 F44 63.5(7) . . . . ?
C78 C79 C80 F44 -58.3(7) . . . . ?
F41 C79 C80 F43 59.3(7) . . . . ?
F42 C79 C80 F43 -54.6(7) . . . . ?
C78 C79 C80 F43 -176.4(5) . . . . ?
C26 C25 O10 C81 -1.5(6) . . . . ?
C24 C25 O10 C81 178.0(4) . . . . ?
C25 O10 C81 C82 -174.2(4) . . . . ?
O10 C81 C82 C83 -178.3(5) . . . . ?
C81 C82 C83 C84 -176.0(6) . . . . ?
C82 C83 C84 F46 -56.1(9) . . . . ?
C82 C83 C84 F47 59.6(8) . . . . ?
C82 C83 C84 C85 179.8(7) . . . . ?
F46 C84 C85 F50 -66.7(8) . . . . ?
F47 C84 C85 F50 -177.2(7) . . . . ?
C83 C84 C85 F50 59.6(11) . . . . ?
F46 C84 C85 F48 55.0(11) . . . . ?
F47 C84 C85 F48 -55.6(10) . . . . ?
C83 C84 C85 F48 -178.7(8) . . . . ?
F46 C84 C85 F49 173.7(7) . . . . ?
F47 C84 C85 F49 63.1(8) . . . . ?
C83 C84 C85 F49 -60.0(10) . . . . ?
C29 C28 O11 C86 9.8(6) . . . . ?
C27 C28 O11 C86 -172.4(4) . . . . ?
C28 O11 C86 C87 -175.0(4) . . . . ?
O11 C86 C87 C88 -175.0(4) . . . . ?
C86 C87 C88 C89 173.5(5) . . . . ?
C87 C88 C89 F51 -50.3(8) . . . . ?
C87 C88 C89 F52 65.2(7) . . . . ?
C87 C88 C89 C90 -176.9(7) . . . . ?
F51 C89 C90 F53 52.6(11) . . . . ?
F52 C89 C90 F53 -58.5(10) . . . . ?
C88 C89 C90 F53 -178.1(8) . . . . ?
F51 C89 C90 F54 177.8(8) . . . . ?
F52 C89 C90 F54 66.8(9) . . . . ?
C88 C89 C90 F54 -52.8(12) . . . . ?
F51 C89 C90 F55 -68.0(9) . . . . ?
F52 C89 C90 F55 -179.0(7) . . . . ?
C88 C89 C90 F55 61.4(10) . . . . ?
C32 C31 O12 C91 7.0(14) . . . . ?
C30 C31 O12 C91 -175.9(8) . . . . ?
C31 O12 C91 C92 177.0(9) . . . . ?
O12 C91 C92 C93 178.6(8) . . . . ?
C91 C92 C93 C94 -179.2(7) . . . . ?
C92 C93 C94 F56 -57.0(9) . . . . ?
C92 C93 C94 F57 61.7(7) . . . . ?
C92 C93 C94 C95 -176.9(7) . . . . ?
F56 C94 C95 F60 -59.2(10) . . . . ?
F57 C94 C95 F60 -175.0(7) . . . . ?
C93 C94 C95 F60 62.7(10) . . . . ?
F56 C94 C95 F58 63.1(10) . . . . ?
F57 C94 C95 F58 -52.6(10) . . . . ?
C93 C94 C95 F58 -175.0(7) . . . . ?
F56 C94 C95 F59 -176.1(8) . . . . ?
F57 C94 C95 F59 68.2(9) . . . . ?
C93 C94 C95 F59 -54.1(10) . . . . ?
C32 C31 O13 C96 -4(4) . . . . ?
C30 C31 O13 C96 -174(3) . . . . ?
C31 O13 C96 C97 179(3) . . . . ?
O13 C96 C97 C98 77(3) . . . . ?
C96 C97 C98 C99 -176.6(19) . . . . ?
C97 C98 C99 F61 58(2) . . . . ?
C97 C98 C99 F62 175.6(19) . . . . ?
C97 C98 C99 C100 -66(2) . . . . ?
F61 C99 C100 F64 -175.6(16) . . . . ?
F62 C99 C100 F64 71.6(17) . . . . ?
C98 C99 C100 F64 -47.1(19) . . . . ?
F61 C99 C100 F65 -55.3(18) . . . . ?
F62 C99 C100 F65 -168.1(15) . . . . ?
C98 C99 C100 F65 73.3(19) . . . . ?
F61 C99 C100 F63 67.7(18) . . . . ?
F62 C99 C100 F63 -45.1(18) . . . . ?
C98 C99 C100 F63 -163.8(16) . . . . ?
C33 C34 O14 C101 -176.5(4) . . . . ?
C35 C34 O14 C101 4.1(7) . . . . ?
C34 O14 C101 C102 176.8(4) . . . . ?
O14 C101 C102 C103 172.1(5) . . . . ?
C101 C102 C103 C104 -178.0(5) . . . . ?
C102 C103 C104 F67 52.7(8) . . . . ?
C102 C103 C104 F66 -63.1(7) . . . . ?
C102 C103 C104 C105 177.2(6) . . . . ?
F67 C104 C105 F69 65.2(11) . . . . ?
F66 C104 C105 F69 177.2(9) . . . . ?
C103 C104 C105 F69 -61.0(11) . . . . ?
F67 C104 C105 F70 -173.2(8) . . . . ?
F66 C104 C105 F70 -61.2(9) . . . . ?
C103 C104 C105 F70 60.6(9) . . . . ?
F67 C104 C105 F68 -54.5(8) . . . . ?
F66 C104 C105 F68 57.5(8) . . . . ?
C103 C104 C105 F68 179.3(6) . . . . ?
C138 C106 C111 C116 -88.3(5) . . . . ?
C138 C106 C111 C112 90.3(5) . . . . ?
C116 C111 C112 O15 -179.5(13) . . . . ?
C106 C111 C112 O15 1.8(13) . . . . ?
C116 C111 C112 O16 -178(3) . . . . ?
C106 C111 C112 O16 3(3) . . . . ?
C116 C111 C112 C113 -0.9(6) . . . . ?
C106 C111 C112 C113 -179.5(4) . . . . ?
O15 C112 C113 C114 -179.6(14) . . . . ?
C111 C112 C113 C114 1.9(6) . . . . ?
O16 C112 C113 C114 179(3) . . . . ?
C112 C113 C114 C115 -0.8(6) . . . . ?
C112 C113 C114 C107 178.9(4) . . . . ?
C117 C107 C114 C113 -89.6(5) . . . . ?
C117 C107 C114 C115 90.1(5) . . . . ?
C113 C114 C115 O17 173.5(14) . . . . ?
C107 C114 C115 O17 -6.2(15) . . . . ?
C113 C114 C115 O18 -174(2) . . . . ?
C107 C114 C115 O18 6(2) . . . . ?
C113 C114 C115 C116 -1.3(6) . . . . ?
C107 C114 C115 C116 179.0(4) . . . . ?
C112 C111 C116 C115 -1.2(6) . . . . ?
C106 C111 C116 C115 177.4(4) . . . . ?
O17 C115 C116 C111 -172.0(15) . . . . ?
O18 C115 C116 C111 175(2) . . . . ?
C114 C115 C116 C111 2.3(6) . . . . ?
C114 C107 C117 C118 88.5(5) . . . . ?
C114 C107 C117 C122 -91.4(5) . . . . ?
C122 C117 C118 O19 -176.6(3) . . . . ?
C107 C117 C118 O19 3.5(6) . . . . ?
C122 C117 C118 C119 2.3(6) . . . . ?
C107 C117 C118 C119 -177.6(4) . . . . ?
O19 C118 C119 C120 177.9(4) . . . . ?
C117 C118 C119 C120 -0.8(6) . . . . ?
C118 C119 C120 C121 -1.5(6) . . . . ?
C118 C119 C120 C108 176.5(4) . . . . ?
C123 C108 C120 C119 -92.4(5) . . . . ?
C123 C108 C120 C121 85.5(5) . . . . ?
C119 C120 C121 O20 -177.4(3) . . . . ?
C108 C120 C121 O20 4.7(6) . . . . ?
C119 C120 C121 C122 2.3(6) . . . . ?
C108 C120 C121 C122 -175.6(4) . . . . ?
O20 C121 C122 C117 178.9(4) . . . . ?
C120 C121 C122 C117 -0.8(6) . . . . ?
C118 C117 C122 C121 -1.5(6) . . . . ?
C107 C117 C122 C121 178.5(4) . . . . ?
C120 C108 C123 C124 94.9(5) . . . . ?
C120 C108 C123 C128 -81.6(5) . . . . ?
C128 C123 C124 C125 -2.2(7) . . . . ?
C108 C123 C124 C125 -178.8(4) . . . . ?
C128 C123 C124 O22 173(2) . . . . ?
C108 C123 C124 O22 -4(2) . . . . ?
C128 C123 C124 O21 -177(2) . . . . ?
C108 C123 C124 O21 7(2) . . . . ?
C123 C124 C125 C126 3.9(7) . . . . ?
O22 C124 C125 C126 -171(3) . . . . ?
O21 C124 C125 C126 178(3) . . . . ?
C124 C125 C126 C127 -1.4(6) . . . . ?
C124 C125 C126 C109 177.5(4) . . . . ?
C129 C109 C126 C125 -88.5(5) . . . . ?
C129 C109 C126 C127 90.4(5) . . . . ?
C125 C126 C127 O23 174.0(15) . . . . ?
C109 C126 C127 O23 -4.9(15) . . . . ?
C125 C126 C127 O24 -177(4) . . . . ?
C109 C126 C127 O24 4(4) . . . . ?
C125 C126 C127 C128 -2.7(6) . . . . ?
C109 C126 C127 C128 178.4(4) . . . . ?
O23 C127 C128 C123 -172.1(15) . . . . ?
O24 C127 C128 C123 178(4) . . . . ?
C126 C127 C128 C123 4.4(6) . . . . ?
C124 C123 C128 C127 -2.0(6) . . . . ?
C108 C123 C128 C127 174.8(4) . . . . ?
C126 C109 C129 C134 -93.1(5) . . . . ?
C126 C109 C129 C130 87.4(5) . . . . ?
C134 C129 C130 O25 177.5(10) . . . . ?
C109 C129 C130 O25 -3.0(11) . . . . ?
C134 C129 C130 C131 2.8(6) . . . . ?
C109 C129 C130 C131 -177.7(4) . . . . ?
C134 C129 C130 O26 -169.9(16) . . . . ?
C109 C129 C130 O26 9.7(17) . . . . ?
O25 C130 C131 C132 -175.3(11) . . . . ?
C129 C130 C131 C132 -1.4(7) . . . . ?
O26 C130 C131 C132 171.5(16) . . . . ?
C130 C131 C132 C133 -1.0(6) . . . . ?
C130 C131 C132 C110 177.1(4) . . . . ?
C135 C110 C132 C131 -95.0(5) . . . . ?
C135 C110 C132 C133 83.2(5) . . . . ?
C131 C132 C133 O27 -174.6(4) . . . . ?
C110 C132 C133 O27 7.2(6) . . . . ?
C131 C132 C133 C134 2.1(6) . . . . ?
C110 C132 C133 C134 -176.1(4) . . . . ?
C130 C129 C134 C133 -1.7(6) . . . . ?
C109 C129 C134 C133 178.8(4) . . . . ?
O27 C133 C134 C129 175.6(4) . . . . ?
C132 C133 C134 C129 -0.7(7) . . . . ?
C132 C110 C135 C140 -90.2(5) . . . . ?
C132 C110 C135 C136 86.7(5) . . . . ?
C140 C135 C136 O28 -177.3(9) . . . . ?
C110 C135 C136 O28 5.7(10) . . . . ?
C140 C135 C136 C137 -0.6(6) . . . . ?
C110 C135 C136 C137 -177.6(4) . . . . ?
C140 C135 C136 O30 170.3(16) . . . . ?
C110 C135 C136 O30 -6.7(16) . . . . ?
C140 C135 C136 O29 170.3(16) . . . . ?
C110 C135 C136 O29 -6.7(16) . . . . ?
C135 C136 C137 C138 1.8(6) . . . . ?
O28 C136 C137 C138 177.9(10) . . . . ?
O30 C136 C137 C138 -169.8(15) . . . . ?
O29 C136 C137 C138 -169.8(15) . . . . ?
C136 C137 C138 C139 -0.4(6) . . . . ?
C136 C137 C138 C106 177.8(4) . . . . ?
C111 C106 C138 C137 -84.3(5) . . . . ?
C111 C106 C138 C139 93.8(5) . . . . ?
C137 C138 C139 C140 -2.2(6) . . . . ?
C106 C138 C139 C140 179.6(4) . . . . ?
C137 C138 C139 O31 177.2(9) . . . . ?
C106 C138 C139 O31 -1.0(10) . . . . ?
C137 C138 C139 O32 -177.8(18) . . . . ?
C106 C138 C139 O32 4.1(18) . . . . ?
C136 C135 C140 C139 -2.0(6) . . . . ?
C110 C135 C140 C139 174.9(4) . . . . ?
C138 C139 C140 C135 3.5(6) . . . . ?
O31 C139 C140 C135 -175.9(9) . . . . ?
O32 C139 C140 C135 177(2) . . . . ?
C111 C112 O15 C141 -178.8(16) . . . . ?
C113 C112 O15 C141 3(3) . . . . ?
C112 O15 C141 C142 177(2) . . . . ?
O15 C141 C142 C143 -175.3(19) . . . . ?
C141 C142 C143 C144 -177.3(15) . . . . ?
C142 C143 C144 F71 -59.1(15) . . . . ?
C142 C143 C144 F72 55.8(15) . . . . ?
C142 C143 C144 C145 177.4(13) . . . . ?
F71 C144 C145 F75 -68.8(9) . . . . ?
F72 C144 C145 F75 179.7(7) . . . . ?
C143 C144 C145 F75 56.1(10) . . . . ?
F71 C144 C145 F73 52.2(9) . . . . ?
F72 C144 C145 F73 -59.2(9) . . . . ?
C143 C144 C145 F73 177.1(8) . . . . ?
F71 C144 C145 F74 172.2(7) . . . . ?
F72 C144 C145 F74 60.8(8) . . . . ?
C143 C144 C145 F74 -62.9(10) . . . . ?
C111 C112 O16 C146 -163(4) . . . . ?
C113 C112 O16 C146 19(6) . . . . ?
C112 O16 C146 C147 171(5) . . . . ?
O16 C146 C147 C148 177(4) . . . . ?
C146 C147 C148 C149 175(3) . . . . ?
C147 C148 C149 F76 -60(3) . . . . ?
C147 C148 C149 F77 57(3) . . . . ?
C147 C148 C149 C150 178(2) . . . . ?
F76 C149 C150 F80 -65.3(17) . . . . ?
F77 C149 C150 F80 -176.2(15) . . . . ?
C148 C149 C150 F80 59.7(19) . . . . ?
F76 C149 C150 F78 53.2(17) . . . . ?
F77 C149 C150 F78 -57.7(18) . . . . ?
C148 C149 C150 F78 178.2(17) . . . . ?
F76 C149 C150 F79 175.3(16) . . . . ?
F77 C149 C150 F79 64.4(18) . . . . ?
C148 C149 C150 F79 -60(2) . . . . ?
C116 C115 O17 C151 -7(3) . . . . ?
C114 C115 O17 C151 178.5(18) . . . . ?
C115 O17 C151 C152 174(2) . . . . ?
O17 C151 C152 C153 179.5(19) . . . . ?
C151 C152 C153 C154 161.8(16) . . . . ?
C152 C153 C154 F82 48.9(12) . . . . ?
C152 C153 C154 F81 -66.2(12) . . . . ?
C152 C153 C154 C155 174.1(11) . . . . ?
F82 C154 C155 F85 -171.5(9) . . . . ?
F81 C154 C155 F85 -60.8(11) . . . . ?
C153 C154 C155 F85 61.0(12) . . . . ?
F82 C154 C155 F84 66.1(11) . . . . ?
F81 C154 C155 F84 176.7(9) . . . . ?
C153 C154 C155 F84 -61.4(12) . . . . ?
F82 C154 C155 F83 -53.8(11) . . . . ?
F81 C154 C155 F83 56.8(11) . . . . ?
C153 C154 C155 F83 178.7(9) . . . . ?
C116 C115 O18 C156 11(5) . . . . ?
C114 C115 O18 C156 -176(3) . . . . ?
C115 O18 C156 C157 153(4) . . . . ?
O18 C156 C157 C158 163(3) . . . . ?
C156 C157 C158 C159 94(3) . . . . ?
C157 C158 C159 F86 -64.6(18) . . . . ?
C157 C158 C159 F87 49(2) . . . . ?
C157 C158 C159 C160 173.7(15) . . . . ?
F86 C159 C160 F90 167.6(16) . . . . ?
F87 C159 C160 F90 57(2) . . . . ?
C158 C159 C160 F90 -68.8(19) . . . . ?
F86 C159 C160 F89 45.8(17) . . . . ?
F87 C159 C160 F89 -64.8(19) . . . . ?
C158 C159 C160 F89 169.4(16) . . . . ?
F86 C159 C160 F88 -74.2(16) . . . . ?
F87 C159 C160 F88 175.2(17) . . . . ?
C158 C159 C160 F88 49.4(18) . . . . ?
C119 C118 O19 C161 0.2(6) . . . . ?
C117 C118 O19 C161 179.0(4) . . . . ?
C118 O19 C161 C162 -173.0(4) . . . . ?
O19 C161 C162 C163 177.3(5) . . . . ?
C161 C162 C163 C164 78.2(7) . . . . ?
C162 C163 C164 F91 -65.2(7) . . . . ?
C162 C163 C164 F92 54.0(8) . . . . ?
C162 C163 C164 C165 173.7(6) . . . . ?
F91 C164 C165 F93 53.0(9) . . . . ?
F92 C164 C165 F93 -58.7(10) . . . . ?
C163 C164 C165 F93 177.8(7) . . . . ?
F91 C164 C165 F95 -70.0(11) . . . . ?
F92 C164 C165 F95 178.2(9) . . . . ?
C163 C164 C165 F95 54.8(11) . . . . ?
F91 C164 C165 F94 172.6(7) . . . . ?
F92 C164 C165 F94 60.9(10) . . . . ?
C163 C164 C165 F94 -62.6(9) . . . . ?
C122 C121 O20 C166 -4.2(6) . . . . ?
C120 C121 O20 C166 175.5(3) . . . . ?
C121 O20 C166 C167 -173.0(3) . . . . ?
O20 C166 C167 C168 179.6(3) . . . . ?
C166 C167 C168 C169 -177.9(4) . . . . ?
C167 C168 C169 F97 54.8(5) . . . . ?
C167 C168 C169 F96 -63.2(5) . . . . ?
C167 C168 C169 C170 175.6(4) . . . . ?
F97 C169 C170 F98 -59.1(5) . . . . ?
F96 C169 C170 F98 53.8(5) . . . . ?
C168 C169 C170 F98 177.3(4) . . . . ?
F97 C169 C170 F100 179.2(4) . . . . ?
F96 C169 C170 F100 -67.8(5) . . . . ?
C168 C169 C170 F100 55.7(6) . . . . ?
F97 C169 C170 F99 60.8(5) . . . . ?
F96 C169 C170 F99 173.8(4) . . . . ?
C168 C169 C170 F99 -62.7(5) . . . . ?
C125 C124 O21 C171 19(5) . . . . ?
C123 C124 O21 C171 -167(3) . . . . ?
C124 O21 C171 C172 156(3) . . . . ?
O21 C171 C172 C173 61(3) . . . . ?
C171 C172 C173 C174 -177(2) . . . . ?
C172 C173 C174 F101 -59(2) . . . . ?
C172 C173 C174 F102 60(2) . . . . ?
C172 C173 C174 C175 -179(2) . . . . ?
F101 C174 C175 F104 175.5(15) . . . . ?
F102 C174 C175 F104 61.7(16) . . . . ?
C173 C174 C175 F104 -61.8(18) . . . . ?
F101 C174 C175 F103 56.0(18) . . . . ?
F102 C174 C175 F103 -57.8(18) . . . . ?
C173 C174 C175 F103 178.7(16) . . . . ?
F101 C174 C175 F105 -63.8(18) . . . . ?
F102 C174 C175 F105 -177.6(16) . . . . ?
C173 C174 C175 F105 59(2) . . . . ?
C125 C124 O22 C176 7(5) . . . . ?
C123 C124 O22 C176 -168(3) . . . . ?
C124 O22 C176 C177 170(3) . . . . ?
O22 C176 C177 C178 68(3) . . . . ?
C176 C177 C178 C179 -178(2) . . . . ?
C177 C178 C179 F106 -54(2) . . . . ?
C177 C178 C179 F107 62(2) . . . . ?
C177 C178 C179 C180 -176(2) . . . . ?
F106 C179 C180 F109 -63.2(16) . . . . ?
F107 C179 C180 F109 -175.3(14) . . . . ?
C178 C179 C180 F109 60.6(18) . . . . ?
F106 C179 C180 F110 55.6(18) . . . . ?
F107 C179 C180 F110 -56.5(17) . . . . ?
C178 C179 C180 F110 179.3(16) . . . . ?
F106 C179 C180 F108 176.9(15) . . . . ?
F107 C179 C180 F108 64.8(16) . . . . ?
C178 C179 C180 F108 -59.4(18) . . . . ?
C128 C127 O23 C181 3(3) . . . . ?
C126 C127 O23 C181 -173.5(17) . . . . ?
C127 O23 C181 C182 177(2) . . . . ?
O23 C181 C182 C183 179(2) . . . . ?
C181 C182 C183 C184 177.7(18) . . . . ?
C182 C183 C184 F111 -57(2) . . . . ?
C182 C183 C184 F112 59.0(19) . . . . ?
C182 C183 C184 C185 179.6(16) . . . . ?
F111 C184 C185 F115 -62.5(11) . . . . ?
F112 C184 C185 F115 -174.5(8) . . . . ?
C183 C184 C185 F115 63.0(13) . . . . ?
F111 C184 C185 F113 60.3(10) . . . . ?
F112 C184 C185 F113 -51.7(10) . . . . ?
C183 C184 C185 F113 -174.2(10) . . . . ?
F111 C184 C185 F114 178.8(8) . . . . ?
F112 C184 C185 F114 66.8(9) . . . . ?
C183 C184 C185 F114 -55.7(12) . . . . ?
C128 C127 O24 C186 11(7) . . . . ?
C126 C127 O24 C186 -175(4) . . . . ?
C127 O24 C186 C187 156(5) . . . . ?
O24 C186 C187 C188 179(5) . . . . ?
C186 C187 C188 C189 169(4) . . . . ?
C187 C188 C189 F116 -70(4) . . . . ?
C187 C188 C189 F117 51(4) . . . . ?
C187 C188 C189 C190 170(3) . . . . ?
F116 C189 C190 F120 -70.2(16) . . . . ?
F117 C189 C190 F120 174.4(17) . . . . ?
C188 C189 C190 F120 53(2) . . . . ?
F116 C189 C190 F118 50.7(17) . . . . ?
F117 C189 C190 F118 -64.8(18) . . . . ?
C188 C189 C190 F118 173.4(19) . . . . ?
F116 C189 C190 F119 170.3(16) . . . . ?
F117 C189 C190 F119 55(2) . . . . ?
C188 C189 C190 F119 -67(2) . . . . ?
C131 C130 O25 C191 -8(2) . . . . ?
C129 C130 O25 C191 177.9(10) . . . . ?
C130 O25 C191 C192 -175.9(12) . . . . ?
O25 C191 C192 C193 173.4(11) . . . . ?
C191 C192 C193 C194 179.9(8) . . . . ?
C192 C193 C194 F122 55.5(11) . . . . ?
C192 C193 C194 F121 175.9(9) . . . . ?
C192 C193 C194 C195 -65.6(11) . . . . ?
F122 C194 C195 F125 -179.1(9) . . . . ?
F121 C194 C195 F125 65.4(10) . . . . ?
C193 C194 C195 F125 -56.2(12) . . . . ?
F122 C194 C195 F123 63.1(11) . . . . ?
F121 C194 C195 F123 -52.3(11) . . . . ?
C193 C194 C195 F123 -174.0(9) . . . . ?
F122 C194 C195 F124 -55.7(9) . . . . ?
F121 C194 C195 F124 -171.2(7) . . . . ?
C193 C194 C195 F124 67.2(10) . . . . ?
C131 C130 O26 C196 -10(4) . . . . ?
C129 C130 O26 C196 163(2) . . . . ?
C130 O26 C196 C197 -175(2) . . . . ?
O26 C196 C197 C198 -78(2) . . . . ?
C196 C197 C198 C199 -161.6(15) . . . . ?
C197 C198 C199 F126 -53(2) . . . . ?
C197 C198 C199 F127 61(2) . . . . ?
C197 C198 C199 C200 -177.7(15) . . . . ?
F126 C199 C200 F128 -66.0(16) . . . . ?
F127 C199 C200 F128 -176.5(15) . . . . ?
C198 C199 C200 F128 60.4(18) . . . . ?
F126 C199 C200 F130 53.6(19) . . . . ?
F127 C199 C200 F130 -57(2) . . . . ?
C198 C199 C200 F130 -179.9(18) . . . . ?
F126 C199 C200 F129 174.1(16) . . . . ?
F127 C199 C200 F129 63.6(18) . . . . ?
C198 C199 C200 F129 -59(2) . . . . ?
C132 C133 O27 C201 -164.9(4) . . . . ?
C134 C133 O27 C201 18.5(7) . . . . ?
C133 O27 C201 C202 -175.4(4) . . . . ?
O27 C201 C202 C203 -174.1(4) . . . . ?
C201 C202 C203 C204 172.1(4) . . . . ?
C202 C203 C204 F132 62.0(6) . . . . ?
C202 C203 C204 F131 -55.3(6) . . . . ?
C202 C203 C204 C205 -177.0(6) . . . . ?
F132 C204 C205 F133 -55.9(8) . . . . ?
F131 C204 C205 F133 57.5(8) . . . . ?
C203 C204 C205 F133 -178.8(6) . . . . ?
F132 C204 C205 F134 64.8(8) . . . . ?
F131 C204 C205 F134 178.2(6) . . . . ?
C203 C204 C205 F134 -58.1(9) . . . . ?
F132 C204 C205 F135 -175.6(5) . . . . ?
F131 C204 C205 F135 -62.1(7) . . . . ?
C203 C204 C205 F135 61.5(8) . . . . ?
C135 C136 O28 C206 -170.4(12) . . . . ?
C137 C136 O28 C206 13.2(19) . . . . ?
C136 O28 C206 C207 176.1(13) . . . . ?
O28 C206 C207 C208 177.8(11) . . . . ?
C206 C207 C208 C209 69.5(11) . . . . ?
C207 C208 C209 F136 40.1(10) . . . . ?
C207 C208 C209 F137 -77.8(9) . . . . ?
C207 C208 C209 C210 160.5(7) . . . . ?
F136 C209 C210 F138 -62.8(10) . . . . ?
F137 C209 C210 F138 50.1(10) . . . . ?
C208 C209 C210 F138 174.0(8) . . . . ?
F136 C209 C210 F139 176.4(8) . . . . ?
F137 C209 C210 F139 -70.7(10) . . . . ?
C208 C209 C210 F139 53.2(10) . . . . ?
F136 C209 C210 F140 57.5(10) . . . . ?
F137 C209 C210 F140 170.4(8) . . . . ?
C208 C209 C210 F140 -65.7(10) . . . . ?
C135 C136 O29 C211 -168(4) . . . . ?
C137 C136 O29 C211 3(5) . . . . ?
C136 O29 C211 C212 168(3) . . . . ?
O29 C211 C212 C213 82(5) . . . . ?
C211 C212 C213 C214 -178(3) . . . . ?
C212 C213 C214 F142 171(3) . . . . ?
C212 C213 C214 F141 54(4) . . . . ?
C212 C213 C214 C215 -70(4) . . . . ?
F142 C214 C215 F143 -55(2) . . . . ?
F141 C214 C215 F143 57(2) . . . . ?
C213 C214 C215 F143 -175(2) . . . . ?
F142 C214 C215 F144 -171(2) . . . . ?
F141 C214 C215 F144 -59(2) . . . . ?
C213 C214 C215 F144 68(2) . . . . ?
F142 C214 C215 F145 68(2) . . . . ?
F141 C214 C215 F145 -180(2) . . . . ?
C213 C214 C215 F145 -53(3) . . . . ?
C135 C136 O30 C216 -179(4) . . . . ?
C137 C136 O30 C216 -8(4) . . . . ?
C136 O30 C216 C217 167(3) . . . . ?
O30 C216 C217 C218 64(5) . . . . ?
C216 C217 C218 C219 171(3) . . . . ?
C217 C218 C219 F147 -69(3) . . . . ?
C217 C218 C219 F146 49(3) . . . . ?
C217 C218 C219 C220 168(2) . . . . ?
F147 C219 C220 F150 170.6(19) . . . . ?
F146 C219 C220 F150 58(2) . . . . ?
C218 C219 C220 F150 -64(2) . . . . ?
F147 C219 C220 F148 51(2) . . . . ?
F146 C219 C220 F148 -61(2) . . . . ?
C218 C219 C220 F148 177(2) . . . . ?
F147 C219 C220 F149 -68(2) . . . . ?
F146 C219 C220 F149 179(2) . . . . ?
C218 C219 C220 F149 57(2) . . . . ?
C140 C139 O31 C221 16.2(17) . . . . ?
C138 C139 O31 C221 -163.3(9) . . . . ?
C139 O31 C221 C222 162.2(11) . . . . ?
O31 C221 C222 C223 67.0(11) . . . . ?
C221 C222 C223 C224 -177.6(7) . . . . ?
C222 C223 C224 F151 59.7(10) . . . . ?
C222 C223 C224 F152 -59.3(10) . . . . ?
C222 C223 C224 C225 -178.9(8) . . . . ?
F151 C224 C225 F153 -55.1(11) . . . . ?
F152 C224 C225 F153 57.1(11) . . . . ?
C223 C224 C225 F153 -179.8(9) . . . . ?
F151 C224 C225 F155 65.1(9) . . . . ?
F152 C224 C225 F155 177.3(7) . . . . ?
C223 C224 C225 F155 -59.5(10) . . . . ?
F151 C224 C225 F154 -176.9(8) . . . . ?
F152 C224 C225 F154 -64.7(9) . . . . ?
C223 C224 C225 F154 58.4(11) . . . . ?
C140 C139 O32 C226 13(4) . . . . ?
C138 C139 O32 C226 -172(2) . . . . ?
C139 O32 C226 C227 177(2) . . . . ?
O32 C226 C227 C228 173(2) . . . . ?
C226 C227 C228 C229 -176.3(15) . . . . ?
C227 C228 C229 F156 -66.5(18) . . . . ?
C227 C228 C229 F157 55(2) . . . . ?
C227 C228 C229 C230 174.3(14) . . . . ?
F156 C229 C230 F160 61(2) . . . . ?
F157 C229 C230 F160 -56(2) . . . . ?
C228 C229 C230 F160 -178.3(17) . . . . ?
F156 C229 C230 F158 -62.8(18) . . . . ?
F157 C229 C230 F158 179.9(16) . . . . ?
C228 C229 C230 F158 58.0(19) . . . . ?
F156 C229 C230 F159 -179.6(17) . . . . ?
F157 C229 C230 F159 63.2(19) . . . . ?
C228 C229 C230 F159 -58.7(19) . . . . ?
C231 C232 C233 C234 175.2(6) . . . . ?
C232 C233 C234 C235 -177.5(6) . . . . ?
C236 C237 C238 C239 176.7(11) . . . . ?
C237 C238 C239 C240 -179.6(10) . . . . ?
C241 C242 C243 C244 -178(5) . . . . ?
C242 C243 C244 C245 177(4) . . . . ?
