#------------------------------------------------------------------------------
#$Date: 2022-03-17 01:19:10 +0200 (Thu, 17 Mar 2022) $
#$Revision: 273744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566625.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_1566625
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         C108H108F60O12
_chemical_formula_sum            'C108 H108 F60 O12'
_chemical_formula_weight         2737.94
_chemical_name_common            C102H96O12F60(C6H12)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-01-25 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4154(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   69.979(2)
_cell_length_b                   13.9205(5)
_cell_length_c                   24.2019(8)
_cell_measurement_reflns_used    128875
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.698
_cell_measurement_theta_min      2.541
_cell_volume                     23428.5(13)
_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      120
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0564
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       83
_diffrn_reflns_limit_h_min       -83
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            128875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.698
_diffrn_reflns_theta_max         66.698
_diffrn_reflns_theta_min         2.541
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4785
_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    1.552
_exptl_crystal_description       plate
_exptl_crystal_F_000             11136
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2132
_refine_ls_number_reflns         20728
_refine_ls_number_restraints     1847
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1031P)²+30.8375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17642
_reflns_number_total             20728
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00828a3.cif
_cod_data_source_block           ogoshi058
_cod_original_cell_volume        23428.4(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1566625
_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   0.491
_shelx_estimated_absorpt_t_max   0.843
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.10046(3) 0.31360(16) 0.17223(9) 0.0356(5) Uani 1 1 d . . . . .
H1 H 0.0874 0.3313 0.1552 0.043 Uiso 1 1 calc R U . . .
H2 H 0.1080 0.2942 0.1418 0.043 Uiso 1 1 calc R U . . .
C2 C 0.13690(3) 0.65954(17) 0.27451(9) 0.0387(5) Uani 1 1 d . . . . .
H3 H 0.1280 0.7145 0.2666 0.046 Uiso 1 1 calc R U . . .
H4 H 0.1486 0.6725 0.2562 0.046 Uiso 1 1 calc R U . . .
C3 C 0.15939(3) 0.66316(17) 0.51401(9) 0.0397(5) Uani 1 1 d . . . . .
H5 H 0.1729 0.6853 0.5197 0.048 Uiso 1 1 calc R U . . .
H6 H 0.1514 0.7118 0.5305 0.048 Uiso 1 1 calc R U . . .
C4 C 0.15290(3) 0.30829(17) 0.63809(9) 0.0406(5) Uani 1 1 d . . . . .
H7 H 0.1451 0.3264 0.6682 0.049 Uiso 1 1 calc R U . . .
H8 H 0.1660 0.2926 0.6558 0.049 Uiso 1 1 calc R U . . .
C5 C 0.12140(4) -0.05204(17) 0.54426(9) 0.0407(5) Uani 1 1 d . . . . .
H9 H 0.1317 -0.1012 0.5487 0.049 Uiso 1 1 calc R U . . .
H10 H 0.1108 -0.0738 0.5651 0.049 Uiso 1 1 calc R U . . .
C6 C 0.09169(3) -0.02712(16) 0.30903(9) 0.0354(4) Uani 1 1 d . . . . .
H11 H 0.0777 -0.0390 0.3068 0.042 Uiso 1 1 calc R U . . .
H12 H 0.0975 -0.0814 0.2903 0.042 Uiso 1 1 calc R U . . .
C7 C 0.10985(3) 0.40198(16) 0.20067(8) 0.0347(4) Uani 1 1 d . . . . .
C8 C 0.12983(3) 0.41256(16) 0.20739(8) 0.0354(5) Uani 1 1 d . . . . .
C9 C 0.13825(3) 0.49543(16) 0.23107(8) 0.0367(5) Uani 1 1 d . . . . .
H13 H 0.1519 0.5014 0.2350 0.044 Uiso 1 1 calc R U . . .
C10 C 0.12729(3) 0.56971(16) 0.24919(8) 0.0365(5) Uani 1 1 d . . . . .
C11 C 0.10741(3) 0.55911(17) 0.24276(9) 0.0397(5) Uani 1 1 d . . . . .
C12 C 0.09886(3) 0.47618(17) 0.21870(9) 0.0389(5) Uani 1 1 d . . . . .
H14 H 0.0852 0.4705 0.2146 0.047 Uiso 1 1 calc R U . . .
C13 C 0.14251(3) 0.65394(16) 0.33679(9) 0.0369(5) Uani 1 1 d . . . . .
C14 C 0.16091(3) 0.62642(17) 0.35886(9) 0.0389(5) Uani 1 1 d . . . . .
C15 C 0.16606(3) 0.63001(17) 0.41582(9) 0.0389(5) Uani 1 1 d . . . . .
H15 H 0.1788 0.6138 0.4303 0.047 Uiso 1 1 calc R U . . .
C16 C 0.15308(3) 0.65654(16) 0.45224(9) 0.0374(5) Uani 1 1 d . . . . .
C17 C 0.13415(3) 0.67738(16) 0.43032(9) 0.0361(5) Uani 1 1 d . . . . .
C18 C 0.12912(3) 0.67854(16) 0.37349(9) 0.0366(5) Uani 1 1 d . . . . .
H16 H 0.1164 0.6962 0.3590 0.044 Uiso 1 1 calc R U . . .
C19 C 0.15780(3) 0.56900(17) 0.54389(9) 0.0370(5) Uani 1 1 d . . . . .
C20 C 0.17397(3) 0.51297(17) 0.56050(9) 0.0400(5) Uani 1 1 d . . . . .
C21 C 0.17218(3) 0.42806(17) 0.58964(10) 0.0404(5) Uani 1 1 d . . . . .
H17 H 0.1834 0.3917 0.6016 0.048 Uiso 1 1 calc R U . . .
C22 C 0.15445(3) 0.39525(17) 0.60167(9) 0.0372(5) Uani 1 1 d . . . . .
C23 C 0.13815(3) 0.44973(17) 0.58319(8) 0.0359(5) Uani 1 1 d . . . . .
C24 C 0.13992(3) 0.53567(17) 0.55601(9) 0.0374(5) Uani 1 1 d . . . . .
H18 H 0.1288 0.5730 0.5453 0.045 Uiso 1 1 calc R U . . .
C25 C 0.14436(3) 0.21806(17) 0.61102(8) 0.0370(5) Uani 1 1 d . . . . .
C26 C 0.15464(3) 0.16168(18) 0.57670(10) 0.0419(5) Uani 1 1 d D U . . .
C27 C 0.14724(4) 0.07428(18) 0.55671(9) 0.0424(5) Uani 1 1 d . . . . .
H19 H 0.1546 0.0353 0.5347 0.051 Uiso 1 1 calc R U . . .
C28 C 0.12927(3) 0.04272(17) 0.56829(9) 0.0384(5) Uani 1 1 d . . . . .
C29 C 0.11872(3) 0.10025(17) 0.60073(9) 0.0381(5) Uani 1 1 d D U . . .
C30 C 0.12648(3) 0.18608(17) 0.62234(9) 0.0381(5) Uani 1 1 d . . . . .
H20 H 0.1193 0.2238 0.6455 0.046 Uiso 1 1 calc R U . . .
C31 C 0.11401(3) -0.04256(16) 0.48311(9) 0.0371(5) Uani 1 1 d . . . . .
C32 C 0.12566(3) -0.06430(16) 0.44146(9) 0.0358(5) Uani 1 1 d . . . . .
C33 C 0.11841(3) -0.05929(15) 0.38576(9) 0.0349(4) Uani 1 1 d . . . . .
H21 H 0.1263 -0.0779 0.3581 0.042 Uiso 1 1 calc R U . . .
C34 C 0.09979(3) -0.02743(15) 0.36983(9) 0.0343(4) Uani 1 1 d . . . . .
C35 C 0.08858(3) 0.00138(16) 0.41142(9) 0.0374(5) Uani 1 1 d . . . . .
C36 C 0.09558(3) -0.00891(17) 0.46709(9) 0.0387(5) Uani 1 1 d . . . . .
H22 H 0.0876 0.0075 0.4948 0.046 Uiso 1 1 calc R U . . .
C37 C 0.09489(3) 0.06415(16) 0.27693(8) 0.0341(4) Uani 1 1 d . . . . .
C38 C 0.11113(3) 0.07626(16) 0.24890(9) 0.0341(4) Uani 1 1 d D U . . .
C39 C 0.11280(3) 0.15654(16) 0.21541(8) 0.0346(4) Uani 1 1 d . . . . .
H23 H 0.1237 0.1627 0.1957 0.042 Uiso 1 1 calc R U . . .
C40 C 0.09881(3) 0.22793(16) 0.21018(8) 0.0338(4) Uani 1 1 d . . . . .
C41 C 0.08298(3) 0.21770(16) 0.23998(9) 0.0359(4) Uani 1 1 d D U . . .
C42 C 0.08108(3) 0.13626(16) 0.27222(9) 0.0362(5) Uani 1 1 d . . . . .
H24 H 0.0700 0.1298 0.2915 0.043 Uiso 1 1 calc R U . . .
O1 O 0.14006(2) 0.33756(11) 0.18832(6) 0.0390(3) Uani 1 1 d D . . . .
C43 C 0.16026(3) 0.35042(17) 0.18947(9) 0.0390(5) Uani 1 1 d D . . . .
H25 H 0.1662 0.3585 0.2283 0.047 Uiso 1 1 calc R U . . .
H26 H 0.1630 0.4085 0.1681 0.047 Uiso 1 1 calc R U . . .
C44 C 0.16827(3) 0.26250(17) 0.16391(10) 0.0409(5) Uani 1 1 d D . . . .
H27 H 0.1616 0.2522 0.1261 0.049 Uiso 1 1 calc R U . . .
H28 H 0.1661 0.2052 0.1867 0.049 Uiso 1 1 calc R U . . .
C45 C 0.18977(3) 0.27617(18) 0.16089(10) 0.0446(5) Uani 1 1 d D . . . .
H29 H 0.1917 0.3324 0.1370 0.054 Uiso 1 1 calc R U . . .
H30 H 0.1961 0.2904 0.1986 0.054 Uiso 1 1 calc R U . . .
C46 C 0.19926(4) 0.1909(2) 0.13849(11) 0.0518(6) Uani 1 1 d D . . . .
C47 C 0.22096(4) 0.1990(2) 0.13861(14) 0.0623(8) Uani 1 1 d D . . . .
F1 F 0.19600(3) 0.11144(14) 0.16645(13) 0.1078(9) Uani 1 1 d D . . . .
F2 F 0.19187(3) 0.17327(19) 0.08522(9) 0.0981(8) Uani 1 1 d D . . . .
F3 F 0.22853(3) 0.12404(16) 0.11706(11) 0.0941(7) Uani 1 1 d D . . . .
F4 F 0.22478(3) 0.27391(18) 0.10906(14) 0.1226(11) Uani 1 1 d D . . . .
F5 F 0.22909(3) 0.2107(3) 0.18876(12) 0.1318(12) Uani 1 1 d D . . . .
O2 O 0.09695(2) 0.63570(12) 0.26049(8) 0.0490(4) Uani 1 1 d . . . . .
C48 C 0.07722(4) 0.6200(2) 0.26466(12) 0.0516(6) Uani 1 1 d . . . . .
H31 H 0.0755 0.5636 0.2886 0.062 Uiso 1 1 calc R U . . .
H32 H 0.0703 0.6076 0.2274 0.062 Uiso 1 1 calc R U . . .
C49 C 0.06937(4) 0.7097(2) 0.28977(12) 0.0523(6) Uani 1 1 d . . . . .
H33 H 0.0772 0.7250 0.3253 0.063 Uiso 1 1 calc R U . . .
H34 H 0.0702 0.7647 0.2642 0.063 Uiso 1 1 calc R U . . .
C50 C 0.04861(4) 0.6943(2) 0.29992(14) 0.0593(7) Uani 1 1 d . . . . .
H35 H 0.0409 0.6796 0.2641 0.071 Uiso 1 1 calc R U . . .
H36 H 0.0479 0.6380 0.3246 0.071 Uiso 1 1 calc R U . . .
C51 C 0.04004(4) 0.7802(2) 0.32586(11) 0.0522(6) Uani 1 1 d . . . . .
C52 C 0.02029(5) 0.7619(3) 0.34637(16) 0.0753(10) Uani 1 1 d . . . . .
F6 F 0.05146(2) 0.81111(13) 0.37072(7) 0.0653(4) Uani 1 1 d . . . . .
F7 F 0.03821(3) 0.85500(15) 0.29088(8) 0.0803(6) Uani 1 1 d . . . . .
F8 F 0.01408(3) 0.83866(16) 0.37069(10) 0.0884(6) Uani 1 1 d . . . . .
F9 F 0.00788(3) 0.7366(3) 0.30552(13) 0.1372(13) Uani 1 1 d . . . . .
F10 F 0.02194(4) 0.69092(18) 0.38400(12) 0.1044(8) Uani 1 1 d . . . . .
O3 O 0.17355(2) 0.59790(13) 0.32167(7) 0.0459(4) Uani 1 1 d . . . . .
C53 C 0.19006(4) 0.5434(2) 0.34476(11) 0.0488(6) Uani 1 1 d . . . . .
H37 H 0.1860 0.4912 0.3686 0.059 Uiso 1 1 calc R U . . .
H38 H 0.1991 0.5856 0.3678 0.059 Uiso 1 1 calc R U . . .
C54 C 0.19978(4) 0.5015(2) 0.29764(11) 0.0520(6) Uani 1 1 d . . . . .
H39 H 0.1900 0.4688 0.2715 0.062 Uiso 1 1 calc R U . . .
H40 H 0.2092 0.4523 0.3129 0.062 Uiso 1 1 calc R U . . .
C55 C 0.21019(4) 0.5754(2) 0.26562(11) 0.0534(6) Uani 1 1 d . . . . .
H41 H 0.2007 0.6225 0.2485 0.064 Uiso 1 1 calc R U . . .
H42 H 0.2195 0.6106 0.2920 0.064 Uiso 1 1 calc R U . . .
C56 C 0.22067(4) 0.5322(2) 0.22095(12) 0.0601(7) Uani 1 1 d . . . . .
C57 C 0.23197(6) 0.5989(3) 0.18818(15) 0.0841(11) Uani 1 1 d . . . . .
F11 F 0.23361(3) 0.4635(2) 0.24372(10) 0.1065(8) Uani 1 1 d . . . . .
F12 F 0.20840(3) 0.48372(15) 0.18372(7) 0.0773(5) Uani 1 1 d . . . . .
F13 F 0.24165(4) 0.5497(2) 0.15200(10) 0.1119(9) Uani 1 1 d . . . . .
F14 F 0.21992(4) 0.6592(2) 0.16033(10) 0.0972(7) Uani 1 1 d . . . . .
F15 F 0.24510(3) 0.6486(2) 0.22061(10) 0.1099(9) Uani 1 1 d . . . . .
O4 O 0.12170(2) 0.69826(12) 0.46883(6) 0.0397(3) Uani 1 1 d . . . . .
C58 C 0.10197(3) 0.71372(17) 0.44999(9) 0.0374(5) Uani 1 1 d . . . . .
H43 H 0.0966 0.6582 0.4279 0.045 Uiso 1 1 calc R U . . .
H44 H 0.1003 0.7723 0.4267 0.045 Uiso 1 1 calc R U . . .
C59 C 0.09203(3) 0.72539(18) 0.50236(9) 0.0391(5) Uani 1 1 d . . . . .
H45 H 0.0926 0.6638 0.5229 0.047 Uiso 1 1 calc R U . . .
H46 H 0.0989 0.7744 0.5267 0.047 Uiso 1 1 calc R U . . .
C60 C 0.07117(3) 0.75556(18) 0.48862(10) 0.0414(5) Uani 1 1 d . . . . .
H47 H 0.0706 0.8165 0.4674 0.050 Uiso 1 1 calc R U . . .
H48 H 0.0642 0.7059 0.4649 0.050 Uiso 1 1 calc R U . . .
C61 C 0.06136(4) 0.76904(19) 0.54022(10) 0.0466(6) Uani 1 1 d . . . . .
C62 C 0.04068(4) 0.8039(2) 0.53049(13) 0.0599(7) Uani 1 1 d . . . . .
F16 F 0.06093(2) 0.68487(12) 0.56924(6) 0.0529(4) Uani 1 1 d . . . . .
F17 F 0.07093(2) 0.83313(12) 0.57544(7) 0.0599(4) Uani 1 1 d . . . . .
F18 F 0.03315(3) 0.81364(17) 0.57824(9) 0.0822(6) Uani 1 1 d . . . . .
F19 F 0.03982(3) 0.88904(14) 0.50510(9) 0.0796(5) Uani 1 1 d . . . . .
F20 F 0.02979(2) 0.74281(15) 0.49899(9) 0.0741(5) Uani 1 1 d . . . . .
O5 O 0.19184(2) 0.54822(13) 0.55076(8) 0.0502(4) Uani 1 1 d . . . . .
C63 C 0.20463(3) 0.48225(19) 0.52977(12) 0.0482(6) Uani 1 1 d . . . . .
H49 H 0.1989 0.4566 0.4935 0.058 Uiso 1 1 calc R U . . .
H50 H 0.2072 0.4278 0.5559 0.058 Uiso 1 1 calc R U . . .
C64 C 0.22298(4) 0.5336(2) 0.52289(15) 0.0596(7) Uani 1 1 d . . . . .
H51 H 0.2279 0.5638 0.5588 0.072 Uiso 1 1 calc R U . . .
H52 H 0.2202 0.5856 0.4953 0.072 Uiso 1 1 calc R U . . .
C65 C 0.23880(4) 0.4687(2) 0.50402(12) 0.0541(6) Uani 1 1 d . . . . .
H53 H 0.2514 0.4993 0.5147 0.065 Uiso 1 1 calc R U . . .
H54 H 0.2387 0.4067 0.5240 0.065 Uiso 1 1 calc R U . . .
C66 C 0.23671(4) 0.4493(2) 0.44282(12) 0.0508(6) Uani 1 1 d . . . . .
C67 C 0.25281(4) 0.3893(2) 0.42252(12) 0.0547(6) Uani 1 1 d . . . . .
F21 F 0.22006(2) 0.40156(12) 0.42622(7) 0.0585(4) Uani 1 1 d . . . . .
F22 F 0.23588(3) 0.53195(14) 0.41312(8) 0.0730(5) Uani 1 1 d . . . . .
F23 F 0.25030(3) 0.37660(16) 0.36825(7) 0.0758(5) Uani 1 1 d . . . . .
F24 F 0.26979(2) 0.43163(13) 0.43574(7) 0.0635(4) Uani 1 1 d . . . . .
F25 F 0.25356(3) 0.30274(12) 0.44636(8) 0.0680(5) Uani 1 1 d . . . . .
O6 O 0.12088(2) 0.41277(12) 0.59526(6) 0.0404(4) Uani 1 1 d . . . . .
C68 C 0.10390(3) 0.45780(18) 0.56841(10) 0.0409(5) Uani 1 1 d . . . . .
H55 H 0.1051 0.4673 0.5284 0.049 Uiso 1 1 calc R U . . .
H56 H 0.1020 0.5213 0.5854 0.049 Uiso 1 1 calc R U . . .
C69 C 0.08722(3) 0.39245(19) 0.57578(11) 0.0470(6) Uani 1 1 d . . . . .
H57 H 0.0864 0.3830 0.6160 0.056 Uiso 1 1 calc R U . . .
H58 H 0.0896 0.3290 0.5594 0.056 Uiso 1 1 calc R U . . .
C70 C 0.06795(4) 0.4316(2) 0.54874(12) 0.0523(6) Uani 1 1 d . . . . .
H59 H 0.0574 0.3937 0.5623 0.063 Uiso 1 1 calc R U . . .
H60 H 0.0665 0.4988 0.5611 0.063 Uiso 1 1 calc R U . . .
C71 C 0.06558(4) 0.4293(2) 0.48596(14) 0.0591(7) Uani 1 1 d . . . . .
C72 C 0.04531(5) 0.4509(3) 0.45815(17) 0.0761(10) Uani 1 1 d . . . . .
F26 F 0.07029(3) 0.34240(14) 0.46649(8) 0.0747(5) Uani 1 1 d . . . . .
F27 F 0.07715(3) 0.49479(15) 0.46451(8) 0.0755(5) Uani 1 1 d . . . . .
F28 F 0.04451(3) 0.4476(2) 0.40293(10) 0.1042(8) Uani 1 1 d . . . . .
F29 F 0.04016(3) 0.53889(17) 0.47137(11) 0.1004(8) Uani 1 1 d . . . . .
F30 F 0.03290(3) 0.38968(18) 0.47399(11) 0.0967(7) Uani 1 1 d . . . . .
O7 O 0.17182(8) 0.1970(7) 0.5630(2) 0.0493(12) Uani 0.745(6) 1 d D U P A 1
C73 C 0.18019(6) 0.1502(3) 0.51905(19) 0.0433(9) Uani 0.745(6) 1 d D U P A 1
H61 H 0.1703 0.1364 0.4876 0.052 Uiso 0.745(6) 1 calc R U P A 1
H62 H 0.1863 0.0890 0.5322 0.052 Uiso 0.745(6) 1 calc R U P A 1
C74 C 0.19510(5) 0.2191(2) 0.50130(14) 0.0446(9) Uani 0.745(6) 1 d D U P A 1
H63 H 0.2046 0.2335 0.5338 0.053 Uiso 0.745(6) 1 calc R U P A 1
H64 H 0.1887 0.2801 0.4891 0.053 Uiso 0.745(6) 1 calc R U P A 1
C75 C 0.20582(6) 0.1800(3) 0.45401(15) 0.0463(8) Uani 0.745(6) 1 d D U P A 1
H65 H 0.2177 0.2180 0.4526 0.056 Uiso 0.745(6) 1 calc R U P A 1
H66 H 0.2097 0.1128 0.4628 0.056 Uiso 0.745(6) 1 calc R U P A 1
C76 C 0.19452(7) 0.1821(3) 0.39753(18) 0.0510(9) Uani 0.745(6) 1 d D U P A 1
C77 C 0.20653(8) 0.1602(4) 0.3503(2) 0.0598(11) Uani 0.745(6) 1 d D U P A 1
F31 F 0.18635(8) 0.2696(3) 0.3865(2) 0.0642(9) Uani 0.745(6) 1 d D U P A 1
F32 F 0.18004(4) 0.1165(2) 0.39321(14) 0.0645(8) Uani 0.745(6) 1 d D U P A 1
F33 F 0.19620(12) 0.1606(4) 0.3009(2) 0.0967(14) Uani 0.745(6) 1 d D U P A 1
F34 F 0.21485(7) 0.0753(4) 0.3566(2) 0.0738(10) Uani 0.745(6) 1 d D U P A 1
F35 F 0.22024(9) 0.2245(5) 0.3503(3) 0.101(2) Uani 0.745(6) 1 d D U P A 1
O8 O 0.1733(2) 0.1980(19) 0.5773(7) 0.055(3) Uani 0.255(6) 1 d D U P A 2
C78 C 0.18602(19) 0.1560(11) 0.5436(5) 0.056(3) Uani 0.255(6) 1 d D U P A 2
H67 H 0.1859 0.0852 0.5476 0.067 Uiso 0.255(6) 1 calc R U P A 2
H68 H 0.1993 0.1790 0.5547 0.067 Uiso 0.255(6) 1 calc R U P A 2
C79 C 0.17978(18) 0.1834(10) 0.4845(5) 0.067(3) Uani 0.255(6) 1 d D U P A 2
H69 H 0.1766 0.2527 0.4827 0.080 Uiso 0.255(6) 1 calc R U P A 2
H70 H 0.1680 0.1470 0.4709 0.080 Uiso 0.255(6) 1 calc R U P A 2
C80 C 0.1956(2) 0.1627(12) 0.4464(5) 0.076(3) Uani 0.255(6) 1 d D U P A 2
H71 H 0.2071 0.2023 0.4589 0.091 Uiso 0.255(6) 1 calc R U P A 2
H72 H 0.1995 0.0944 0.4505 0.091 Uiso 0.255(6) 1 calc R U P A 2
C81 C 0.1896(2) 0.1830(13) 0.3865(6) 0.087(4) Uani 0.255(6) 1 d D U P A 2
C82 C 0.2036(3) 0.1707(15) 0.3437(8) 0.092(5) Uani 0.255(6) 1 d D U P A 2
F36 F 0.1749(2) 0.1227(12) 0.3668(6) 0.132(5) Uani 0.255(6) 1 d D U P A 2
F37 F 0.1825(4) 0.2730(14) 0.3771(10) 0.127(6) Uani 0.255(6) 1 d D U P A 2
F38 F 0.2095(4) 0.0811(14) 0.3479(11) 0.149(8) Uani 0.255(6) 1 d D U P A 2
F39 F 0.2182(3) 0.2309(15) 0.3450(6) 0.095(5) Uani 0.255(6) 1 d D U P A 2
F40 F 0.1932(4) 0.182(2) 0.2948(8) 0.146(7) Uani 0.255(6) 1 d D U P A 2
O9 O 0.10075(15) 0.0702(13) 0.6120(7) 0.0375(16) Uani 0.566(4) 1 d D U P B 1
C83 C 0.09122(17) 0.1150(15) 0.6548(5) 0.040(2) Uani 0.566(4) 1 d D U P B 1
H73 H 0.0878 0.1821 0.6445 0.048 Uiso 0.566(4) 1 calc R U P B 1
H74 H 0.0997 0.1155 0.6903 0.048 Uiso 0.566(4) 1 calc R U P B 1
C84 C 0.07336(14) 0.0575(10) 0.6608(4) 0.0398(19) Uani 0.566(4) 1 d D U P B 1
H75 H 0.0668 0.0868 0.6908 0.048 Uiso 0.566(4) 1 calc R U P B 1
H76 H 0.0773 -0.0080 0.6731 0.048 Uiso 0.566(4) 1 calc R U P B 1
C85 C 0.05873(11) 0.0484(4) 0.6091(4) 0.0434(14) Uani 0.566(4) 1 d D U P B 1
H77 H 0.0653 0.0190 0.5792 0.052 Uiso 0.566(4) 1 calc R U P B 1
H78 H 0.0486 0.0029 0.6178 0.052 Uiso 0.566(4) 1 calc R U P B 1
C86 C 0.04902(6) 0.1384(3) 0.58648(19) 0.0438(9) Uani 0.566(4) 1 d D U P B 1
C87 C 0.04018(8) 0.2037(4) 0.6271(2) 0.0527(10) Uani 0.566(4) 1 d D U P B 1
F41 F 0.06118(4) 0.19485(18) 0.56035(10) 0.0495(7) Uani 0.566(4) 1 d D U P B 1
F42 F 0.03470(5) 0.1135(2) 0.54614(11) 0.0558(8) Uani 0.566(4) 1 d D U P B 1
F43 F 0.02879(7) 0.2693(3) 0.5995(2) 0.0773(12) Uani 0.566(4) 1 d D U P B 1
F44 F 0.02987(14) 0.1559(8) 0.6600(5) 0.075(2) Uani 0.566(4) 1 d D U P B 1
F45 F 0.05385(6) 0.2509(3) 0.65891(17) 0.0650(10) Uani 0.566(4) 1 d D U P B 1
O10 O 0.1006(2) 0.0620(19) 0.6062(11) 0.052(4) Uani 0.434(4) 1 d D U P B 2
C88 C 0.0922(3) 0.1079(19) 0.6499(9) 0.050(4) Uani 0.434(4) 1 d D U P B 2
H79 H 0.0894 0.1760 0.6404 0.060 Uiso 0.434(4) 1 calc R U P B 2
H80 H 0.1010 0.1055 0.6847 0.060 Uiso 0.434(4) 1 calc R U P B 2
C89 C 0.0736(2) 0.0557(18) 0.6577(8) 0.062(4) Uani 0.434(4) 1 d D U P B 2
H81 H 0.0693 0.0748 0.6937 0.074 Uiso 0.434(4) 1 calc R U P B 2
H82 H 0.0760 -0.0144 0.6588 0.074 Uiso 0.434(4) 1 calc R U P B 2
C90 C 0.05786(15) 0.0782(6) 0.6112(5) 0.052(2) Uani 0.434(4) 1 d D U P B 2
H83 H 0.0639 0.0867 0.5763 0.062 Uiso 0.434(4) 1 calc R U P B 2
H84 H 0.0492 0.0219 0.6061 0.062 Uiso 0.434(4) 1 calc R U P B 2
C91 C 0.04588(10) 0.1654(5) 0.6195(3) 0.0545(13) Uani 0.434(4) 1 d D U P B 2
C92 C 0.03239(10) 0.1940(5) 0.5694(3) 0.0634(13) Uani 0.434(4) 1 d D U P B 2
F46 F 0.05707(8) 0.2440(4) 0.6338(3) 0.0720(15) Uani 0.434(4) 1 d D U P B 2
F47 F 0.03494(17) 0.1515(10) 0.6614(5) 0.064(2) Uani 0.434(4) 1 d D U P B 2
F48 F 0.02159(11) 0.2678(5) 0.5779(3) 0.0902(18) Uani 0.434(4) 1 d D U P B 2
F49 F 0.02100(9) 0.1223(4) 0.5528(2) 0.0879(15) Uani 0.434(4) 1 d D U P B 2
F50 F 0.04238(8) 0.2172(4) 0.52782(19) 0.0860(15) Uani 0.434(4) 1 d D U P B 2
O11 O 0.14420(2) -0.09180(12) 0.45981(6) 0.0408(4) Uani 1 1 d . . . . .
C93 C 0.15761(3) -0.09977(17) 0.41998(9) 0.0378(5) Uani 1 1 d . . . . .
H85 H 0.1577 -0.0403 0.3976 0.045 Uiso 1 1 calc R U . . .
H86 H 0.1543 -0.1546 0.3947 0.045 Uiso 1 1 calc R U . . .
C94 C 0.17696(3) -0.11563(18) 0.45334(9) 0.0404(5) Uani 1 1 d . . . . .
H87 H 0.1760 -0.1701 0.4792 0.048 Uiso 1 1 calc R U . . .
H88 H 0.1806 -0.0576 0.4758 0.048 Uiso 1 1 calc R U . . .
C95 C 0.19245(3) -0.13686(18) 0.41572(10) 0.0420(5) Uani 1 1 d . . . . .
H89 H 0.1881 -0.1896 0.3899 0.050 Uiso 1 1 calc R U . . .
H90 H 0.1945 -0.0792 0.3932 0.050 Uiso 1 1 calc R U . . .
C96 C 0.21107(4) -0.16496(19) 0.44862(11) 0.0466(6) Uani 1 1 d . . . . .
C97 C 0.22758(4) -0.1864(2) 0.41440(12) 0.0542(6) Uani 1 1 d . . . . .
F51 F 0.21743(2) -0.09449(13) 0.48510(7) 0.0625(4) Uani 1 1 d . . . . .
F52 F 0.20880(2) -0.24475(13) 0.47945(7) 0.0620(4) Uani 1 1 d . . . . .
F53 F 0.24312(2) -0.21370(17) 0.44681(8) 0.0787(6) Uani 1 1 d . . . . .
F54 F 0.22280(3) -0.25636(14) 0.37807(8) 0.0714(5) Uani 1 1 d . . . . .
F55 F 0.23205(2) -0.10987(14) 0.38652(8) 0.0686(5) Uani 1 1 d . . . . .
O12 O 0.07065(2) 0.03807(12) 0.39407(7) 0.0438(4) Uani 1 1 d . . . . .
C98 C 0.06179(4) 0.0931(2) 0.43484(11) 0.0496(6) Uani 1 1 d . . . . .
H91 H 0.0711 0.1399 0.4531 0.060 Uiso 1 1 calc R U . . .
H92 H 0.0576 0.0500 0.4637 0.060 Uiso 1 1 calc R U . . .
C99 C 0.04473(4) 0.1449(2) 0.40514(13) 0.0545(6) Uani 1 1 d . . . . .
H93 H 0.0490 0.1820 0.3738 0.065 Uiso 1 1 calc R U . . .
H94 H 0.0397 0.1910 0.4311 0.065 Uiso 1 1 calc R U . . .
C100 C 0.02883(4) 0.0774(2) 0.38320(12) 0.0547(6) Uani 1 1 d . . . . .
H95 H 0.0337 0.0331 0.3560 0.066 Uiso 1 1 calc R U . . .
H96 H 0.0250 0.0383 0.4143 0.066 Uiso 1 1 calc R U . . .
C101 C 0.01151(4) 0.1293(2) 0.35584(15) 0.0664(8) Uani 1 1 d . . . . .
C102 C -0.00555(4) 0.0674(3) 0.33976(14) 0.0692(9) Uani 1 1 d . . . . .
F56 F 0.00561(3) 0.19821(14) 0.38982(11) 0.0881(7) Uani 1 1 d . . . . .
F57 F 0.01568(3) 0.1758(2) 0.30896(11) 0.1023(8) Uani 1 1 d . . . . .
F58 F -0.02050(3) 0.1171(2) 0.31492(11) 0.1015(8) Uani 1 1 d . . . . .
F59 F -0.00156(3) -0.0027(2) 0.30449(9) 0.0949(7) Uani 1 1 d . . . . .
F60 F -0.01156(3) 0.02396(14) 0.38322(9) 0.0741(5) Uani 1 1 d . . . . .
O13 O 0.12492(18) 0.0036(11) 0.2606(5) 0.0294(17) Uani 0.577(15) 1 d D U P C 1
C103 C 0.1419(2) 0.0148(14) 0.2334(8) 0.0300(18) Uani 0.577(15) 1 d D U P C 1
H97 H 0.1484 0.0755 0.2455 0.036 Uiso 0.577(15) 1 calc R U P C 1
H98 H 0.1384 0.0178 0.1927 0.036 Uiso 0.577(15) 1 calc R U P C 1
C104 C 0.15535(19) -0.0695(13) 0.2476(9) 0.043(3) Uani 0.577(15) 1 d D U P C 1
H99 H 0.1493 -0.1296 0.2323 0.051 Uiso 0.577(15) 1 calc R U P C 1
H100 H 0.1579 -0.0764 0.2885 0.051 Uiso 0.577(15) 1 calc R U P C 1
C105 C 0.17429(16) -0.0509(11) 0.2225(5) 0.0410(19) Uani 0.577(15) 1 d D U P C 1
H101 H 0.1718 -0.0555 0.1815 0.049 Uiso 0.577(15) 1 calc R U P C 1
H102 H 0.1787 0.0153 0.2318 0.049 Uiso 0.577(15) 1 calc R U P C 1
C106 C 0.18997(13) -0.1202(7) 0.2428(4) 0.0395(12) Uani 0.577(15) 1 d D U P C 1
C107 C 0.20934(12) -0.1068(6) 0.2207(3) 0.0501(13) Uani 0.577(15) 1 d D U P C 1
F61 F 0.19390(17) -0.1125(8) 0.2982(3) 0.071(2) Uani 0.577(15) 1 d D U P C 1
F62 F 0.18446(16) -0.2115(7) 0.2324(5) 0.075(2) Uani 0.577(15) 1 d D U P C 1
F63 F 0.2220(2) -0.1716(9) 0.2415(7) 0.062(2) Uani 0.577(15) 1 d D U P C 1
F64 F 0.20729(9) -0.1133(7) 0.1658(2) 0.083(2) Uani 0.577(15) 1 d D U P C 1
F65 F 0.21644(6) -0.0220(4) 0.2340(4) 0.0772(17) Uani 0.577(15) 1 d D U P C 1
O14 O 0.1246(3) 0.0035(14) 0.2481(7) 0.032(3) Uani 0.423(15) 1 d D U P C 2
C108 C 0.1418(3) 0.020(2) 0.2237(11) 0.035(3) Uani 0.423(15) 1 d D U P C 2
H103 H 0.1472 0.0844 0.2341 0.042 Uiso 0.423(15) 1 calc R U P C 2
H104 H 0.1395 0.0160 0.1827 0.042 Uiso 0.423(15) 1 calc R U P C 2
C109 C 0.1554(2) -0.0588(16) 0.2472(9) 0.032(3) Uani 0.423(15) 1 d D U P C 2
H105 H 0.1487 -0.1214 0.2446 0.039 Uiso 0.423(15) 1 calc R U P C 2
H106 H 0.1597 -0.0457 0.2868 0.039 Uiso 0.423(15) 1 calc R U P C 2
C110 C 0.1728(2) -0.0622(14) 0.2138(7) 0.043(3) Uani 0.423(15) 1 d D U P C 2
H107 H 0.1688 -0.0897 0.1766 0.051 Uiso 0.423(15) 1 calc R U P C 2
H108 H 0.1774 0.0040 0.2085 0.051 Uiso 0.423(15) 1 calc R U P C 2
C111 C 0.18893(18) -0.1207(10) 0.2418(6) 0.0437(17) Uani 0.423(15) 1 d D U P C 2
C112 C 0.20620(17) -0.1335(8) 0.2092(5) 0.0579(19) Uani 0.423(15) 1 d D U P C 2
F66 F 0.1956(2) -0.0831(11) 0.2915(5) 0.083(4) Uani 0.423(15) 1 d D U P C 2
F67 F 0.1832(2) -0.2103(9) 0.2525(6) 0.070(3) Uani 0.423(15) 1 d D U P C 2
F68 F 0.2198(3) -0.1875(11) 0.2367(10) 0.060(2) Uani 0.423(15) 1 d D U P C 2
F69 F 0.20116(14) -0.1776(13) 0.1617(2) 0.103(4) Uani 0.423(15) 1 d D U P C 2
F70 F 0.21375(13) -0.0520(7) 0.1989(7) 0.106(5) Uani 0.423(15) 1 d D U P C 2
O15 O 0.0708(3) 0.2966(14) 0.2359(12) 0.034(2) Uani 0.496(9) 1 d D U P D 1
C113 C 0.0555(2) 0.2939(13) 0.2700(8) 0.040(2) Uani 0.496(9) 1 d D U P D 1
H109 H 0.0607 0.2948 0.3097 0.048 Uiso 0.496(9) 1 calc R U P D 1
H110 H 0.0479 0.2346 0.2626 0.048 Uiso 0.496(9) 1 calc R U P D 1
C114 C 0.0431(3) 0.3819(13) 0.2559(6) 0.044(2) Uani 0.496(9) 1 d D U P D 1
H111 H 0.0338 0.3892 0.2836 0.053 Uiso 0.496(9) 1 calc R U P D 1
H112 H 0.0513 0.4400 0.2577 0.053 Uiso 0.496(9) 1 calc R U P D 1
C115 C 0.0322(2) 0.3732(8) 0.1982(5) 0.046(2) Uani 0.496(9) 1 d D U P D 1
H113 H 0.0407 0.3418 0.1733 0.056 Uiso 0.496(9) 1 calc R U P D 1
H114 H 0.0209 0.3314 0.2001 0.056 Uiso 0.496(9) 1 calc R U P D 1
C116 C 0.02569(11) 0.4681(6) 0.1738(3) 0.0497(14) Uani 0.496(9) 1 d D U P D 1
C117 C 0.01234(13) 0.4638(8) 0.1201(3) 0.0644(16) Uani 0.496(9) 1 d D U P D 1
F71 F 0.04073(8) 0.5226(5) 0.1636(2) 0.0782(18) Uani 0.496(9) 1 d D U P D 1
F72 F 0.01668(10) 0.5185(4) 0.21009(19) 0.0828(19) Uani 0.496(9) 1 d D U P D 1
F73 F 0.0077(2) 0.5483(8) 0.0976(5) 0.090(3) Uani 0.496(9) 1 d D U P D 1
F74 F -0.00401(7) 0.4219(5) 0.1300(3) 0.109(2) Uani 0.496(9) 1 d D U P D 1
F75 F 0.01968(13) 0.4127(6) 0.0830(2) 0.107(3) Uani 0.496(9) 1 d D U P D 1
O16 O 0.0685(3) 0.2849(14) 0.2313(12) 0.040(4) Uani 0.504(9) 1 d D U P D 2
C118 C 0.0526(3) 0.2814(13) 0.2634(8) 0.046(3) Uani 0.504(9) 1 d D U P D 2
H115 H 0.0571 0.2821 0.3036 0.055 Uiso 0.504(9) 1 calc R U P D 2
H116 H 0.0450 0.2223 0.2548 0.055 Uiso 0.504(9) 1 calc R U P D 2
C119 C 0.0406(3) 0.3699(12) 0.2474(6) 0.049(3) Uani 0.504(9) 1 d D U P D 2
H117 H 0.0293 0.3709 0.2689 0.059 Uiso 0.504(9) 1 calc R U P D 2
H118 H 0.0483 0.4280 0.2574 0.059 Uiso 0.504(9) 1 calc R U P D 2
C120 C 0.0336(2) 0.3727(9) 0.1858(5) 0.049(2) Uani 0.504(9) 1 d D U P D 2
H119 H 0.0448 0.3737 0.1644 0.059 Uiso 0.504(9) 1 calc R U P D 2
H120 H 0.0261 0.3136 0.1756 0.059 Uiso 0.504(9) 1 calc R U P D 2
C121 C 0.02111(12) 0.4590(7) 0.1700(4) 0.0615(16) Uani 0.504(9) 1 d D U P D 2
C122 C 0.01463(12) 0.4661(7) 0.1077(4) 0.0619(16) Uani 0.504(9) 1 d D U P D 2
F76 F 0.03038(14) 0.5414(4) 0.1842(3) 0.104(3) Uani 0.504(9) 1 d D U P D 2
F77 F 0.00504(10) 0.4582(8) 0.1957(3) 0.136(4) Uani 0.504(9) 1 d D U P D 2
F78 F 0.02927(8) 0.4754(6) 0.0800(2) 0.098(2) Uani 0.504(9) 1 d D U P D 2
F79 F 0.0030(2) 0.5423(9) 0.0986(7) 0.102(3) Uani 0.504(9) 1 d D U P D 2
F80 F 0.00486(13) 0.3906(4) 0.0909(4) 0.123(3) Uani 0.504(9) 1 d D U P D 2
C123 C 0.1063(2) 0.2562(10) 0.3956(6) 0.082(4) Uani 0.377(3) 1 d D U P E 1
H121 H 0.0927 0.2401 0.3995 0.098 Uiso 0.377(3) 1 calc R U P E 1
H122 H 0.1115 0.2055 0.3730 0.098 Uiso 0.377(3) 1 calc R U P E 1
C124 C 0.1072(2) 0.3521(10) 0.3667(6) 0.086(3) Uani 0.377(3) 1 d D U P E 1
H123 H 0.1003 0.3477 0.3288 0.103 Uiso 0.377(3) 1 calc R U P E 1
H124 H 0.1007 0.4015 0.3875 0.103 Uiso 0.377(3) 1 calc R U P E 1
C125 C 0.1273(2) 0.3810(9) 0.3631(4) 0.091(3) Uani 0.377(3) 1 d D U P E 1
H125 H 0.1275 0.4463 0.3469 0.109 Uiso 0.377(3) 1 calc R U P E 1
H126 H 0.1332 0.3364 0.3379 0.109 Uiso 0.377(3) 1 calc R U P E 1
C126 C 0.1395(2) 0.3807(11) 0.4204(6) 0.089(4) Uani 0.377(3) 1 d D U P E 1
H127 H 0.1531 0.3943 0.4154 0.107 Uiso 0.377(3) 1 calc R U P E 1
H128 H 0.1349 0.4322 0.4438 0.107 Uiso 0.377(3) 1 calc R U P E 1
C127 C 0.13829(19) 0.2869(11) 0.4489(6) 0.084(4) Uani 0.377(3) 1 d D U P E 1
H129 H 0.1452 0.2909 0.4868 0.100 Uiso 0.377(3) 1 calc R U P E 1
H130 H 0.1446 0.2368 0.4282 0.100 Uiso 0.377(3) 1 calc R U P E 1
C128 C 0.11763(16) 0.2599(9) 0.4523(4) 0.078(3) Uani 0.377(3) 1 d D U P E 1
H131 H 0.1117 0.3073 0.4757 0.094 Uiso 0.377(3) 1 calc R U P E 1
H132 H 0.1171 0.1962 0.4703 0.094 Uiso 0.377(3) 1 calc R U P E 1
C129 C 0.1193(2) 0.2218(8) 0.4217(5) 0.079(3) Uani 0.374(3) 1 d D U P F 2
H133 H 0.1201 0.1657 0.4470 0.095 Uiso 0.374(3) 1 calc R U P F 2
H134 H 0.1058 0.2261 0.4041 0.095 Uiso 0.374(3) 1 calc R U P F 2
C130 C 0.12400(18) 0.3114(7) 0.4553(4) 0.076(2) Uani 0.374(3) 1 d D U P F 2
H135 H 0.1141 0.3216 0.4810 0.091 Uiso 0.374(3) 1 calc R U P F 2
H136 H 0.1366 0.3029 0.4780 0.091 Uiso 0.374(3) 1 calc R U P F 2
C131 C 0.1249(2) 0.3983(7) 0.4189(5) 0.085(3) Uani 0.374(3) 1 d D U P F 2
H137 H 0.1290 0.4549 0.4421 0.102 Uiso 0.374(3) 1 calc R U P F 2
H138 H 0.1120 0.4117 0.3993 0.102 Uiso 0.374(3) 1 calc R U P F 2
C132 C 0.1394(2) 0.3808(7) 0.3759(5) 0.086(3) Uani 0.374(3) 1 d D U P F 2
H139 H 0.1392 0.4366 0.3505 0.103 Uiso 0.374(3) 1 calc R U P F 2
H140 H 0.1525 0.3754 0.3956 0.103 Uiso 0.374(3) 1 calc R U P F 2
C133 C 0.13494(17) 0.2931(6) 0.3429(3) 0.079(2) Uani 0.374(3) 1 d D U P F 2
H141 H 0.1455 0.2810 0.3197 0.095 Uiso 0.374(3) 1 calc R U P F 2
H142 H 0.1230 0.3039 0.3175 0.095 Uiso 0.374(3) 1 calc R U P F 2
C134 C 0.13234(16) 0.2060(6) 0.3773(4) 0.075(2) Uani 0.374(3) 1 d D U P F 2
H143 H 0.1451 0.1850 0.3951 0.090 Uiso 0.374(3) 1 calc R U P F 2
H144 H 0.1270 0.1535 0.3526 0.090 Uiso 0.374(3) 1 calc R U P F 2
C135 C 0.1086(2) 0.2465(10) 0.3983(10) 0.082(7) Uani 0.249(3) 1 d D U P G 3
H145 H 0.1027 0.1900 0.3784 0.098 Uiso 0.249(3) 1 calc R U P G 3
H146 H 0.1012 0.2611 0.4297 0.098 Uiso 0.249(3) 1 calc R U P G 3
C136 C 0.1077(3) 0.3307(11) 0.3596(8) 0.092(7) Uani 0.249(3) 1 d D U P G 3
H147 H 0.0940 0.3474 0.3483 0.111 Uiso 0.249(3) 1 calc R U P G 3
H148 H 0.1136 0.3130 0.3257 0.111 Uiso 0.249(3) 1 calc R U P G 3
C137 C 0.1179(2) 0.4165(8) 0.3861(6) 0.079(4) Uani 0.249(3) 1 d D U P G 3
H149 H 0.1110 0.4397 0.4170 0.095 Uiso 0.249(3) 1 calc R U P G 3
H150 H 0.1179 0.4688 0.3584 0.095 Uiso 0.249(3) 1 calc R U P G 3
C138 C 0.1383(2) 0.3927(11) 0.4082(10) 0.095(7) Uani 0.249(3) 1 d D U P G 3
H151 H 0.1457 0.3781 0.3767 0.114 Uiso 0.249(3) 1 calc R U P G 3
H152 H 0.1442 0.4492 0.4281 0.114 Uiso 0.249(3) 1 calc R U P G 3
C139 C 0.1392(3) 0.3085(12) 0.4470(8) 0.092(7) Uani 0.249(3) 1 d D U P G 3
H153 H 0.1334 0.3264 0.4809 0.110 Uiso 0.249(3) 1 calc R U P G 3
H154 H 0.1528 0.2917 0.4581 0.110 Uiso 0.249(3) 1 calc R U P G 3
C140 C 0.1289(2) 0.2228(8) 0.4206(7) 0.076(4) Uani 0.249(3) 1 d D U P G 3
H155 H 0.1289 0.1707 0.4485 0.091 Uiso 0.249(3) 1 calc R U P G 3
H156 H 0.1359 0.1992 0.3899 0.091 Uiso 0.249(3) 1 calc R U P G 3
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
C40 C1 C7 114.81(17) . . ?
C40 C1 H1 108.6 . . ?
C7 C1 H1 108.6 . . ?
C40 C1 H2 108.6 . . ?
C7 C1 H2 108.6 . . ?
H1 C1 H2 107.5 . . ?
C10 C2 C13 114.41(18) . . ?
C10 C2 H3 108.7 . . ?
C13 C2 H3 108.7 . . ?
C10 C2 H4 108.7 . . ?
C13 C2 H4 108.7 . . ?
H3 C2 H4 107.6 . . ?
C19 C3 C16 113.07(19) . . ?
C19 C3 H5 109.0 . . ?
C16 C3 H5 109.0 . . ?
C19 C3 H6 109.0 . . ?
C16 C3 H6 109.0 . . ?
H5 C3 H6 107.8 . . ?
C22 C4 C25 117.73(18) . . ?
C22 C4 H7 107.9 . . ?
C25 C4 H7 107.9 . . ?
C22 C4 H8 107.9 . . ?
C25 C4 H8 107.9 . . ?
H7 C4 H8 107.2 . . ?
C31 C5 C28 111.54(18) . . ?
C31 C5 H9 109.3 . . ?
C28 C5 H9 109.3 . . ?
C31 C5 H10 109.3 . . ?
C28 C5 H10 109.3 . . ?
H9 C5 H10 108.0 . . ?
C34 C6 C37 115.98(18) . . ?
C34 C6 H11 108.3 . . ?
C37 C6 H11 108.3 . . ?
C34 C6 H12 108.3 . . ?
C37 C6 H12 108.3 . . ?
H11 C6 H12 107.4 . . ?
C12 C7 C8 117.9(2) . . ?
C12 C7 C1 121.2(2) . . ?
C8 C7 C1 120.9(2) . . ?
O1 C8 C9 123.8(2) . . ?
O1 C8 C7 115.65(19) . . ?
C9 C8 C7 120.5(2) . . ?
C10 C9 C8 121.7(2) . . ?
C10 C9 H13 119.2 . . ?
C8 C9 H13 119.2 . . ?
C9 C10 C11 117.8(2) . . ?
C9 C10 C2 120.4(2) . . ?
C11 C10 C2 121.7(2) . . ?
O2 C11 C10 116.1(2) . . ?
O2 C11 C12 123.2(2) . . ?
C10 C11 C12 120.7(2) . . ?
C7 C12 C11 121.3(2) . . ?
C7 C12 H14 119.3 . . ?
C11 C12 H14 119.3 . . ?
C14 C13 C18 118.6(2) . . ?
C14 C13 C2 121.4(2) . . ?
C18 C13 C2 120.0(2) . . ?
C15 C14 O3 122.8(2) . . ?
C15 C14 C13 119.9(2) . . ?
O3 C14 C13 117.3(2) . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 118.3(2) . . ?
C15 C16 C3 120.3(2) . . ?
C17 C16 C3 121.4(2) . . ?
O4 C17 C18 124.2(2) . . ?
O4 C17 C16 115.53(19) . . ?
C18 C17 C16 120.3(2) . . ?
C17 C18 C13 120.9(2) . . ?
C17 C18 H16 119.5 . . ?
C13 C18 H16 119.5 . . ?
C20 C19 C24 118.1(2) . . ?
C20 C19 C3 121.6(2) . . ?
C24 C19 C3 120.4(2) . . ?
O5 C20 C21 121.4(2) . . ?
O5 C20 C19 118.0(2) . . ?
C21 C20 C19 120.4(2) . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H17 119.3 . . ?
C20 C21 H17 119.3 . . ?
C21 C22 C23 118.1(2) . . ?
C21 C22 C4 120.8(2) . . ?
C23 C22 C4 120.8(2) . . ?
O6 C23 C24 123.7(2) . . ?
O6 C23 C22 115.7(2) . . ?
C24 C23 C22 120.6(2) . . ?
C23 C24 C19 121.3(2) . . ?
C23 C24 H18 119.4 . . ?
C19 C24 H18 119.4 . . ?
C30 C25 C26 118.3(2) . . ?
C30 C25 C4 120.3(2) . . ?
C26 C25 C4 121.3(2) . . ?
O7 C26 C27 122.2(4) . . ?
C27 C26 O8 129.2(9) . . ?
O7 C26 C25 117.7(4) . . ?
C27 C26 C25 120.1(2) . . ?
O8 C26 C25 109.4(8) . . ?
C26 C27 C28 121.2(2) . . ?
C26 C27 H19 119.4 . . ?
C28 C27 H19 119.4 . . ?
C27 C28 C29 118.8(2) . . ?
C27 C28 C5 119.7(2) . . ?
C29 C28 C5 121.6(2) . . ?
O9 C29 C28 119.4(7) . . ?
O9 C29 C30 120.8(7) . . ?
C28 C29 C30 119.8(2) . . ?
C28 C29 O10 112.3(10) . . ?
C30 C29 O10 127.9(10) . . ?
C25 C30 C29 121.7(2) . . ?
C25 C30 H20 119.1 . . ?
C29 C30 H20 119.1 . . ?
C36 C31 C32 118.1(2) . . ?
C36 C31 C5 120.5(2) . . ?
C32 C31 C5 121.4(2) . . ?
O11 C32 C33 123.80(19) . . ?
O11 C32 C31 115.58(19) . . ?
C33 C32 C31 120.6(2) . . ?
C32 C33 C34 121.0(2) . . ?
C32 C33 H21 119.5 . . ?
C34 C33 H21 119.5 . . ?
C33 C34 C35 118.3(2) . . ?
C33 C34 C6 120.50(19) . . ?
C35 C34 C6 121.1(2) . . ?
O12 C35 C36 123.0(2) . . ?
O12 C35 C34 116.8(2) . . ?
C36 C35 C34 120.1(2) . . ?
C31 C36 C35 121.5(2) . . ?
C31 C36 H22 119.2 . . ?
C35 C36 H22 119.2 . . ?
C42 C37 C38 118.0(2) . . ?
C42 C37 C6 120.35(19) . . ?
C38 C37 C6 121.6(2) . . ?
O14 C38 C39 118.5(8) . . ?
O14 C38 C37 120.6(9) . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 O13 126.4(6) . . ?
C37 C38 O13 113.2(6) . . ?
C40 C39 C38 121.5(2) . . ?
C40 C39 H23 119.3 . . ?
C38 C39 H23 119.3 . . ?
C39 C40 C41 118.1(2) . . ?
C39 C40 C1 121.08(19) . . ?
C41 C40 C1 120.8(2) . . ?
O16 C41 C42 121.5(10) . . ?
O15 C41 C42 126.0(10) . . ?
O16 C41 C40 117.8(10) . . ?
O15 C41 C40 113.6(10) . . ?
C42 C41 C40 120.3(2) . . ?
C37 C42 C41 121.7(2) . . ?
C37 C42 H24 119.1 . . ?
C41 C42 H24 119.1 . . ?
C8 O1 C43 116.85(17) . . ?
O1 C43 C44 107.71(18) . . ?
O1 C43 H25 110.2 . . ?
C44 C43 H25 110.2 . . ?
O1 C43 H26 110.2 . . ?
C44 C43 H26 110.2 . . ?
H25 C43 H26 108.5 . . ?
C43 C44 C45 109.40(19) . . ?
C43 C44 H27 109.8 . . ?
C45 C44 H27 109.8 . . ?
C43 C44 H28 109.8 . . ?
C45 C44 H28 109.8 . . ?
H27 C44 H28 108.2 . . ?
C46 C45 C44 113.5(2) . . ?
C46 C45 H29 108.9 . . ?
C44 C45 H29 108.9 . . ?
C46 C45 H30 108.9 . . ?
C44 C45 H30 108.9 . . ?
H29 C45 H30 107.7 . . ?
F1 C46 F2 105.3(3) . . ?
F1 C46 C45 111.6(2) . . ?
F2 C46 C45 110.6(2) . . ?
F1 C46 C47 106.8(2) . . ?
F2 C46 C47 106.8(2) . . ?
C45 C46 C47 115.1(2) . . ?
F5 C47 F3 108.7(3) . . ?
F5 C47 F4 108.5(3) . . ?
F3 C47 F4 107.6(3) . . ?
F5 C47 C46 110.2(3) . . ?
F3 C47 C46 112.9(3) . . ?
F4 C47 C46 108.8(2) . . ?
C11 O2 C48 117.16(19) . . ?
O2 C48 C49 107.5(2) . . ?
O2 C48 H31 110.2 . . ?
C49 C48 H31 110.2 . . ?
O2 C48 H32 110.2 . . ?
C49 C48 H32 110.2 . . ?
H31 C48 H32 108.5 . . ?
C50 C49 C48 110.2(2) . . ?
C50 C49 H33 109.6 . . ?
C48 C49 H33 109.6 . . ?
C50 C49 H34 109.6 . . ?
C48 C49 H34 109.6 . . ?
H33 C49 H34 108.1 . . ?
C51 C50 C49 112.9(2) . . ?
C51 C50 H35 109.0 . . ?
C49 C50 H35 109.0 . . ?
C51 C50 H36 109.0 . . ?
C49 C50 H36 109.0 . . ?
H35 C50 H36 107.8 . . ?
F7 C51 F6 105.5(2) . . ?
F7 C51 C50 111.6(2) . . ?
F6 C51 C50 111.3(2) . . ?
F7 C51 C52 107.8(3) . . ?
F6 C51 C52 105.4(2) . . ?
C50 C51 C52 114.6(3) . . ?
F9 C52 F8 109.7(3) . . ?
F9 C52 F10 108.6(4) . . ?
F8 C52 F10 107.6(3) . . ?
F9 C52 C51 110.5(3) . . ?
F8 C52 C51 111.2(3) . . ?
F10 C52 C51 109.2(3) . . ?
C14 O3 C53 116.12(18) . . ?
O3 C53 C54 108.7(2) . . ?
O3 C53 H37 110.0 . . ?
C54 C53 H37 110.0 . . ?
O3 C53 H38 110.0 . . ?
C54 C53 H38 110.0 . . ?
H37 C53 H38 108.3 . . ?
C53 C54 C55 113.9(2) . . ?
C53 C54 H39 108.8 . . ?
C55 C54 H39 108.8 . . ?
C53 C54 H40 108.8 . . ?
C55 C54 H40 108.8 . . ?
H39 C54 H40 107.7 . . ?
C56 C55 C54 113.3(2) . . ?
C56 C55 H41 108.9 . . ?
C54 C55 H41 108.9 . . ?
C56 C55 H42 108.9 . . ?
C54 C55 H42 108.9 . . ?
H41 C55 H42 107.7 . . ?
F12 C56 F11 104.9(3) . . ?
F12 C56 C55 110.8(2) . . ?
F11 C56 C55 109.9(2) . . ?
F12 C56 C57 106.8(3) . . ?
F11 C56 C57 106.1(3) . . ?
C55 C56 C57 117.5(3) . . ?
F14 C57 F15 109.2(4) . . ?
F14 C57 F13 109.2(3) . . ?
F15 C57 F13 106.4(3) . . ?
F14 C57 C56 108.6(3) . . ?
F15 C57 C56 112.3(3) . . ?
F13 C57 C56 111.2(4) . . ?
C17 O4 C58 118.74(16) . . ?
O4 C58 C59 105.48(17) . . ?
O4 C58 H43 110.6 . . ?
C59 C58 H43 110.6 . . ?
O4 C58 H44 110.6 . . ?
C59 C58 H44 110.6 . . ?
H43 C58 H44 108.8 . . ?
C60 C59 C58 111.37(19) . . ?
C60 C59 H45 109.4 . . ?
C58 C59 H45 109.4 . . ?
C60 C59 H46 109.4 . . ?
C58 C59 H46 109.4 . . ?
H45 C59 H46 108.0 . . ?
C61 C60 C59 111.7(2) . . ?
C61 C60 H47 109.3 . . ?
C59 C60 H47 109.3 . . ?
C61 C60 H48 109.3 . . ?
C59 C60 H48 109.3 . . ?
H47 C60 H48 107.9 . . ?
F17 C61 F16 106.1(2) . . ?
F17 C61 C60 111.4(2) . . ?
F16 C61 C60 111.0(2) . . ?
F17 C61 C62 106.4(2) . . ?
F16 C61 C62 106.1(2) . . ?
C60 C61 C62 115.3(2) . . ?
F20 C62 F18 107.9(2) . . ?
F20 C62 F19 108.2(3) . . ?
F18 C62 F19 107.9(3) . . ?
F20 C62 C61 111.2(2) . . ?
F18 C62 C61 111.2(3) . . ?
F19 C62 C61 110.4(2) . . ?
C20 O5 C63 116.70(19) . . ?
O5 C63 C64 108.4(2) . . ?
O5 C63 H49 110.0 . . ?
C64 C63 H49 110.0 . . ?
O5 C63 H50 110.0 . . ?
C64 C63 H50 110.0 . . ?
H49 C63 H50 108.4 . . ?
C63 C64 C65 114.1(2) . . ?
C63 C64 H51 108.7 . . ?
C65 C64 H51 108.7 . . ?
C63 C64 H52 108.7 . . ?
C65 C64 H52 108.7 . . ?
H51 C64 H52 107.6 . . ?
C66 C65 C64 114.0(2) . . ?
C66 C65 H53 108.8 . . ?
C64 C65 H53 108.8 . . ?
C66 C65 H54 108.8 . . ?
C64 C65 H54 108.8 . . ?
H53 C65 H54 107.7 . . ?
F22 C66 F21 105.9(2) . . ?
F22 C66 C65 111.4(2) . . ?
F21 C66 C65 111.5(2) . . ?
F22 C66 C67 106.5(2) . . ?
F21 C66 C67 106.0(2) . . ?
C65 C66 C67 115.0(2) . . ?
F23 C67 F24 108.4(2) . . ?
F23 C67 F25 107.7(2) . . ?
F24 C67 F25 107.7(2) . . ?
F23 C67 C66 111.9(2) . . ?
F24 C67 C66 110.5(2) . . ?
F25 C67 C66 110.5(2) . . ?
C23 O6 C68 116.36(17) . . ?
O6 C68 C69 107.24(19) . . ?
O6 C68 H55 110.3 . . ?
C69 C68 H55 110.3 . . ?
O6 C68 H56 110.3 . . ?
C69 C68 H56 110.3 . . ?
H55 C68 H56 108.5 . . ?
C68 C69 C70 113.0(2) . . ?
C68 C69 H57 109.0 . . ?
C70 C69 H57 109.0 . . ?
C68 C69 H58 109.0 . . ?
C70 C69 H58 109.0 . . ?
H57 C69 H58 107.8 . . ?
C71 C70 C69 114.5(2) . . ?
C71 C70 H59 108.6 . . ?
C69 C70 H59 108.6 . . ?
C71 C70 H60 108.6 . . ?
C69 C70 H60 108.6 . . ?
H59 C70 H60 107.6 . . ?
F26 C71 F27 106.7(3) . . ?
F26 C71 C70 111.5(2) . . ?
F27 C71 C70 111.5(2) . . ?
F26 C71 C72 105.8(2) . . ?
F27 C71 C72 105.2(3) . . ?
C70 C71 C72 115.5(3) . . ?
F30 C72 F29 108.9(3) . . ?
F30 C72 F28 108.5(3) . . ?
F29 C72 F28 107.0(3) . . ?
F30 C72 C71 110.9(3) . . ?
F29 C72 C71 109.9(3) . . ?
F28 C72 C71 111.6(3) . . ?
C26 O7 C73 117.3(5) . . ?
O7 C73 C74 106.0(4) . . ?
O7 C73 H61 110.5 . . ?
C74 C73 H61 110.5 . . ?
O7 C73 H62 110.5 . . ?
C74 C73 H62 110.5 . . ?
H61 C73 H62 108.7 . . ?
C73 C74 C75 113.3(3) . . ?
C73 C74 H63 108.9 . . ?
C75 C74 H63 108.9 . . ?
C73 C74 H64 108.9 . . ?
C75 C74 H64 108.9 . . ?
H63 C74 H64 107.7 . . ?
C76 C75 C74 114.9(3) . . ?
C76 C75 H65 108.6 . . ?
C74 C75 H65 108.6 . . ?
C76 C75 H66 108.6 . . ?
C74 C75 H66 108.6 . . ?
H65 C75 H66 107.5 . . ?
F32 C76 F31 107.0(4) . . ?
F32 C76 C75 111.7(3) . . ?
F31 C76 C75 111.3(4) . . ?
F32 C76 C77 106.1(4) . . ?
F31 C76 C77 106.7(4) . . ?
C75 C76 C77 113.6(4) . . ?
F35 C77 F34 107.3(5) . . ?
F35 C77 F33 108.7(5) . . ?
F34 C77 F33 107.2(4) . . ?
F35 C77 C76 109.2(4) . . ?
F34 C77 C76 111.6(4) . . ?
F33 C77 C76 112.6(5) . . ?
C26 O8 C78 119.8(15) . . ?
O8 C78 C79 108.3(12) . . ?
O8 C78 H67 110.0 . . ?
C79 C78 H67 110.0 . . ?
O8 C78 H68 110.0 . . ?
C79 C78 H68 110.0 . . ?
H67 C78 H68 108.4 . . ?
C78 C79 C80 111.7(10) . . ?
C78 C79 H69 109.3 . . ?
C80 C79 H69 109.3 . . ?
C78 C79 H70 109.3 . . ?
C80 C79 H70 109.3 . . ?
H69 C79 H70 107.9 . . ?
C81 C80 C79 113.5(11) . . ?
C81 C80 H71 108.9 . . ?
C79 C80 H71 108.9 . . ?
C81 C80 H72 108.9 . . ?
C79 C80 H72 108.9 . . ?
H71 C80 H72 107.7 . . ?
F37 C81 F36 105.3(16) . . ?
F37 C81 C80 113.4(14) . . ?
F36 C81 C80 110.0(12) . . ?
F37 C81 C82 103.9(14) . . ?
F36 C81 C82 102.1(12) . . ?
C80 C81 C82 120.6(13) . . ?
F38 C82 F39 111.3(17) . . ?
F38 C82 F40 108.4(17) . . ?
F39 C82 F40 107.1(16) . . ?
F38 C82 C81 106.1(14) . . ?
F39 C82 C81 118.1(15) . . ?
F40 C82 C81 105.4(14) . . ?
C29 O9 C83 121.2(11) . . ?
O9 C83 C84 107.2(9) . . ?
O9 C83 H73 110.3 . . ?
C84 C83 H73 110.3 . . ?
O9 C83 H74 110.3 . . ?
C84 C83 H74 110.3 . . ?
H73 C83 H74 108.5 . . ?
C83 C84 C85 116.9(8) . . ?
C83 C84 H75 108.1 . . ?
C85 C84 H75 108.1 . . ?
C83 C84 H76 108.1 . . ?
C85 C84 H76 108.1 . . ?
H75 C84 H76 107.3 . . ?
C86 C85 C84 117.6(7) . . ?
C86 C85 H77 107.9 . . ?
C84 C85 H77 107.9 . . ?
C86 C85 H78 107.9 . . ?
C84 C85 H78 107.9 . . ?
H77 C85 H78 107.2 . . ?
F42 C86 F41 105.1(3) . . ?
F42 C86 C85 108.4(4) . . ?
F41 C86 C85 111.7(5) . . ?
F42 C86 C87 107.2(4) . . ?
F41 C86 C87 106.0(4) . . ?
C85 C86 C87 117.6(5) . . ?
F44 C87 F45 107.9(7) . . ?
F44 C87 F43 108.1(7) . . ?
F45 C87 F43 107.5(5) . . ?
F44 C87 C86 112.3(6) . . ?
F45 C87 C86 110.6(4) . . ?
F43 C87 C86 110.3(4) . . ?
C29 O10 C88 111.0(15) . . ?
O10 C88 C89 108.2(13) . . ?
O10 C88 H79 110.1 . . ?
C89 C88 H79 110.1 . . ?
O10 C88 H80 110.1 . . ?
C89 C88 H80 110.1 . . ?
H79 C88 H80 108.4 . . ?
C88 C89 C90 111.7(14) . . ?
C88 C89 H81 109.3 . . ?
C90 C89 H81 109.3 . . ?
C88 C89 H82 109.3 . . ?
C90 C89 H82 109.3 . . ?
H81 C89 H82 107.9 . . ?
C91 C90 C89 116.0(12) . . ?
C91 C90 H83 108.3 . . ?
C89 C90 H83 108.3 . . ?
C91 C90 H84 108.3 . . ?
C89 C90 H84 108.3 . . ?
H83 C90 H84 107.4 . . ?
F47 C91 F46 106.3(8) . . ?
F47 C91 C90 110.9(9) . . ?
F46 C91 C90 111.6(7) . . ?
F47 C91 C92 106.6(8) . . ?
F46 C91 C92 106.4(6) . . ?
C90 C91 C92 114.6(7) . . ?
F48 C92 F49 107.7(7) . . ?
F48 C92 F50 106.9(6) . . ?
F49 C92 F50 107.8(6) . . ?
F48 C92 C91 113.9(6) . . ?
F49 C92 C91 110.5(6) . . ?
F50 C92 C91 109.8(6) . . ?
C32 O11 C93 118.15(16) . . ?
O11 C93 C94 105.57(17) . . ?
O11 C93 H85 110.6 . . ?
C94 C93 H85 110.6 . . ?
O11 C93 H86 110.6 . . ?
C94 C93 H86 110.6 . . ?
H85 C93 H86 108.8 . . ?
C93 C94 C95 111.35(19) . . ?
C93 C94 H87 109.4 . . ?
C95 C94 H87 109.4 . . ?
C93 C94 H88 109.4 . . ?
C95 C94 H88 109.4 . . ?
H87 C94 H88 108.0 . . ?
C96 C95 C94 111.6(2) . . ?
C96 C95 H89 109.3 . . ?
C94 C95 H89 109.3 . . ?
C96 C95 H90 109.3 . . ?
C94 C95 H90 109.3 . . ?
H89 C95 H90 108.0 . . ?
F52 C96 F51 106.4(2) . . ?
F52 C96 C95 110.9(2) . . ?
F51 C96 C95 111.0(2) . . ?
F52 C96 C97 106.3(2) . . ?
F51 C96 C97 106.3(2) . . ?
C95 C96 C97 115.4(2) . . ?
F55 C97 F53 108.0(2) . . ?
F55 C97 F54 108.1(2) . . ?
F53 C97 F54 108.2(2) . . ?
F55 C97 C96 110.9(2) . . ?
F53 C97 C96 110.9(2) . . ?
F54 C97 C96 110.7(2) . . ?
C35 O12 C98 115.80(18) . . ?
O12 C98 C99 107.8(2) . . ?
O12 C98 H91 110.1 . . ?
C99 C98 H91 110.1 . . ?
O12 C98 H92 110.1 . . ?
C99 C98 H92 110.1 . . ?
H91 C98 H92 108.5 . . ?
C98 C99 C100 112.6(2) . . ?
C98 C99 H93 109.1 . . ?
C100 C99 H93 109.1 . . ?
C98 C99 H94 109.1 . . ?
C100 C99 H94 109.1 . . ?
H93 C99 H94 107.8 . . ?
C101 C100 C99 112.5(3) . . ?
C101 C100 H95 109.1 . . ?
C99 C100 H95 109.1 . . ?
C101 C100 H96 109.1 . . ?
C99 C100 H96 109.1 . . ?
H95 C100 H96 107.8 . . ?
F56 C101 F57 106.1(3) . . ?
F56 C101 C102 106.1(2) . . ?
F57 C101 C102 107.2(3) . . ?
F56 C101 C100 111.0(3) . . ?
F57 C101 C100 111.0(2) . . ?
C102 C101 C100 114.9(3) . . ?
F60 C102 F58 107.0(2) . . ?
F60 C102 F59 106.3(3) . . ?
F58 C102 F59 107.3(3) . . ?
F60 C102 C101 112.0(3) . . ?
F58 C102 C101 112.5(3) . . ?
F59 C102 C101 111.6(3) . . ?
C38 O13 C103 114.6(10) . . ?
O13 C103 C104 109.8(9) . . ?
O13 C103 H97 109.7 . . ?
C104 C103 H97 109.7 . . ?
O13 C103 H98 109.7 . . ?
C104 C103 H98 109.7 . . ?
H97 C103 H98 108.2 . . ?
C103 C104 C105 108.6(10) . . ?
C103 C104 H99 110.0 . . ?
C105 C104 H99 110.0 . . ?
C103 C104 H100 110.0 . . ?
C105 C104 H100 110.0 . . ?
H99 C104 H100 108.3 . . ?
C106 C105 C104 113.1(9) . . ?
C106 C105 H101 109.0 . . ?
C104 C105 H101 109.0 . . ?
C106 C105 H102 109.0 . . ?
C104 C105 H102 109.0 . . ?
H101 C105 H102 107.8 . . ?
F61 C106 F62 106.6(7) . . ?
F61 C106 C105 109.7(7) . . ?
F62 C106 C105 111.3(9) . . ?
F61 C106 C107 104.5(7) . . ?
F62 C106 C107 107.4(6) . . ?
C105 C106 C107 116.9(8) . . ?
F65 C107 F64 107.8(6) . . ?
F65 C107 F63 107.6(7) . . ?
F64 C107 F63 109.2(9) . . ?
F65 C107 C106 110.6(6) . . ?
F64 C107 C106 110.1(6) . . ?
F63 C107 C106 111.5(9) . . ?
C38 O14 C108 119.7(15) . . ?
O14 C108 C109 104.5(13) . . ?
O14 C108 H103 110.9 . . ?
C109 C108 H103 110.9 . . ?
O14 C108 H104 110.9 . . ?
C109 C108 H104 110.9 . . ?
H103 C108 H104 108.9 . . ?
C108 C109 C110 108.9(13) . . ?
C108 C109 H105 109.9 . . ?
C110 C109 H105 109.9 . . ?
C108 C109 H106 109.9 . . ?
C110 C109 H106 109.9 . . ?
H105 C109 H106 108.3 . . ?
C111 C110 C109 112.5(11) . . ?
C111 C110 H107 109.1 . . ?
C109 C110 H107 109.1 . . ?
C111 C110 H108 109.1 . . ?
C109 C110 H108 109.1 . . ?
H107 C110 H108 107.8 . . ?
F67 C111 F66 105.6(10) . . ?
F67 C111 C110 111.7(11) . . ?
F66 C111 C110 111.3(10) . . ?
F67 C111 C112 105.2(9) . . ?
F66 C111 C112 106.9(10) . . ?
C110 C111 C112 115.6(11) . . ?
F70 C112 F69 108.4(9) . . ?
F70 C112 F68 107.9(11) . . ?
F69 C112 F68 106.2(11) . . ?
F70 C112 C111 111.4(9) . . ?
F69 C112 C111 110.8(8) . . ?
F68 C112 C111 111.8(13) . . ?
C41 O15 C113 115.7(16) . . ?
O15 C113 C114 107.3(11) . . ?
O15 C113 H109 110.2 . . ?
C114 C113 H109 110.2 . . ?
O15 C113 H110 110.2 . . ?
C114 C113 H110 110.2 . . ?
H109 C113 H110 108.5 . . ?
C115 C114 C113 110.9(10) . . ?
C115 C114 H111 109.5 . . ?
C113 C114 H111 109.5 . . ?
C115 C114 H112 109.5 . . ?
C113 C114 H112 109.5 . . ?
H111 C114 H112 108.0 . . ?
C116 C115 C114 113.0(9) . . ?
C116 C115 H113 109.0 . . ?
C114 C115 H113 109.0 . . ?
C116 C115 H114 109.0 . . ?
C114 C115 H114 109.0 . . ?
H113 C115 H114 107.8 . . ?
F72 C116 F71 105.1(7) . . ?
F72 C116 C115 110.5(7) . . ?
F71 C116 C115 111.1(8) . . ?
F72 C116 C117 107.1(6) . . ?
F71 C116 C117 106.6(6) . . ?
C115 C116 C117 115.8(7) . . ?
F75 C117 F73 107.5(8) . . ?
F75 C117 F74 107.5(8) . . ?
F73 C117 F74 106.8(9) . . ?
F75 C117 C116 111.2(7) . . ?
F73 C117 C116 114.7(9) . . ?
F74 C117 C116 108.8(7) . . ?
C41 O16 C118 120.0(17) . . ?
O16 C118 C119 106.1(11) . . ?
O16 C118 H115 110.5 . . ?
C119 C118 H115 110.5 . . ?
O16 C118 H116 110.5 . . ?
C119 C118 H116 110.5 . . ?
H115 C118 H116 108.7 . . ?
C120 C119 C118 112.4(10) . . ?
C120 C119 H117 109.1 . . ?
C118 C119 H117 109.1 . . ?
C120 C119 H118 109.1 . . ?
C118 C119 H118 109.1 . . ?
H117 C119 H118 107.9 . . ?
C121 C120 C119 112.6(9) . . ?
C121 C120 H119 109.1 . . ?
C119 C120 H119 109.1 . . ?
C121 C120 H120 109.1 . . ?
C119 C120 H120 109.1 . . ?
H119 C120 H120 107.8 . . ?
F77 C121 F76 107.0(8) . . ?
F77 C121 C120 111.5(9) . . ?
F76 C121 C120 111.5(8) . . ?
F77 C121 C122 106.6(7) . . ?
F76 C121 C122 106.2(7) . . ?
C120 C121 C122 113.7(8) . . ?
F78 C122 F80 110.0(9) . . ?
F78 C122 F79 109.6(9) . . ?
F80 C122 F79 107.7(9) . . ?
F78 C122 C121 110.6(7) . . ?
F80 C122 C121 110.2(7) . . ?
F79 C122 C121 108.7(9) . . ?
C128 C123 C124 110.2(9) . . ?
C128 C123 H121 109.6 . . ?
C124 C123 H121 109.6 . . ?
C128 C123 H122 109.6 . . ?
C124 C123 H122 109.6 . . ?
H121 C123 H122 108.1 . . ?
C125 C124 C123 111.0(9) . . ?
C125 C124 H123 109.4 . . ?
C123 C124 H123 109.4 . . ?
C125 C124 H124 109.4 . . ?
C123 C124 H124 109.4 . . ?
H123 C124 H124 108.0 . . ?
C124 C125 C126 112.4(10) . . ?
C124 C125 H125 109.1 . . ?
C126 C125 H125 109.1 . . ?
C124 C125 H126 109.1 . . ?
C126 C125 H126 109.1 . . ?
H125 C125 H126 107.9 . . ?
C127 C126 C125 111.4(8) . . ?
C127 C126 H127 109.3 . . ?
C125 C126 H127 109.3 . . ?
C127 C126 H128 109.3 . . ?
C125 C126 H128 109.3 . . ?
H127 C126 H128 108.0 . . ?
C126 C127 C128 110.6(9) . . ?
C126 C127 H129 109.5 . . ?
C128 C127 H129 109.5 . . ?
C126 C127 H130 109.5 . . ?
C128 C127 H130 109.5 . . ?
H129 C127 H130 108.1 . . ?
C127 C128 C123 111.8(9) . . ?
C127 C128 H131 109.3 . . ?
C123 C128 H131 109.3 . . ?
C127 C128 H132 109.3 . . ?
C123 C128 H132 109.3 . . ?
H131 C128 H132 107.9 . . ?
C134 C129 C130 113.1(8) . . ?
C134 C129 H133 109.0 . . ?
C130 C129 H133 109.0 . . ?
C134 C129 H134 109.0 . . ?
C130 C129 H134 109.0 . . ?
H133 C129 H134 107.8 . . ?
C131 C130 C129 111.8(8) . . ?
C131 C130 H135 109.2 . . ?
C129 C130 H135 109.2 . . ?
C131 C130 H136 109.3 . . ?
C129 C130 H136 109.3 . . ?
H135 C130 H136 107.9 . . ?
C130 C131 C132 109.9(8) . . ?
C130 C131 H137 109.7 . . ?
C132 C131 H137 109.7 . . ?
C130 C131 H138 109.7 . . ?
C132 C131 H138 109.7 . . ?
H137 C131 H138 108.2 . . ?
C133 C132 C131 112.3(8) . . ?
C133 C132 H139 109.1 . . ?
C131 C132 H139 109.1 . . ?
C133 C132 H140 109.1 . . ?
C131 C132 H140 109.1 . . ?
H139 C132 H140 107.9 . . ?
C132 C133 C134 113.7(7) . . ?
C132 C133 H141 108.8 . . ?
C134 C133 H141 108.8 . . ?
C132 C133 H142 108.8 . . ?
C134 C133 H142 108.8 . . ?
H141 C133 H142 107.7 . . ?
C133 C134 C129 113.7(8) . . ?
C133 C134 H143 108.8 . . ?
C129 C134 H143 108.8 . . ?
C133 C134 H144 108.8 . . ?
C129 C134 H144 108.8 . . ?
H143 C134 H144 107.7 . . ?
C136 C135 C140 111.8(4) . . ?
C136 C135 H145 109.3 . . ?
C140 C135 H145 109.3 . . ?
C136 C135 H146 109.3 . . ?
C140 C135 H146 109.3 . . ?
H145 C135 H146 107.9 . . ?
C135 C136 C137 111.7(4) . . ?
C135 C136 H147 109.3 . . ?
C137 C136 H147 109.3 . . ?
C135 C136 H148 109.3 . . ?
C137 C136 H148 109.3 . . ?
H147 C136 H148 107.9 . . ?
C136 C137 C138 111.4(4) . . ?
C136 C137 H149 109.3 . . ?
C138 C137 H149 109.3 . . ?
C136 C137 H150 109.3 . . ?
C138 C137 H150 109.3 . . ?
H149 C137 H150 108.0 . . ?
C139 C138 C137 111.7(4) . . ?
C139 C138 H151 109.3 . . ?
C137 C138 H151 109.3 . . ?
C139 C138 H152 109.3 . . ?
C137 C138 H152 109.3 . . ?
H151 C138 H152 107.9 . . ?
C138 C139 C140 111.8(4) . . ?
C138 C139 H153 109.3 . . ?
C140 C139 H153 109.3 . . ?
C138 C139 H154 109.3 . . ?
C140 C139 H154 109.3 . . ?
H153 C139 H154 107.9 . . ?
C139 C140 C135 111.6(4) . . ?
C139 C140 H155 109.3 . . ?
C135 C140 H155 109.3 . . ?
C139 C140 H156 109.3 . . ?
C135 C140 H156 109.3 . . ?
H155 C140 H156 108.0 . . ?
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 C40 1.518(3) . ?
C1 C7 1.522(3) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C10 1.516(3) . ?
C2 C13 1.517(3) . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C19 1.507(3) . ?
C3 C16 1.514(3) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 C22 1.508(3) . ?
C4 C25 1.509(3) . ?
C4 H7 0.9900 . ?
C4 H8 0.9900 . ?
C5 C31 1.518(3) . ?
C5 C28 1.520(3) . ?
C5 H9 0.9900 . ?
C5 H10 0.9900 . ?
C6 C34 1.517(3) . ?
C6 C37 1.519(3) . ?
C6 H11 0.9900 . ?
C6 H12 0.9900 . ?
C7 C12 1.387(3) . ?
C7 C8 1.398(3) . ?
C8 O1 1.375(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.387(3) . ?
C9 H13 0.9500 . ?
C10 C11 1.390(3) . ?
C11 O2 1.388(3) . ?
C11 C12 1.397(3) . ?
C12 H14 0.9500 . ?
C13 C14 1.391(3) . ?
C13 C18 1.404(3) . ?
C14 C15 1.386(3) . ?
C14 O3 1.388(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(3) . ?
C17 O4 1.376(3) . ?
C17 C18 1.381(3) . ?
C18 H16 0.9500 . ?
C19 C20 1.395(3) . ?
C19 C24 1.396(3) . ?
C20 O5 1.388(3) . ?
C20 C21 1.389(3) . ?
C21 C22 1.383(3) . ?
C21 H17 0.9500 . ?
C22 C23 1.401(3) . ?
C23 O6 1.375(3) . ?
C23 C24 1.377(3) . ?
C24 H18 0.9500 . ?
C25 C30 1.384(3) . ?
C25 C26 1.399(3) . ?
C26 O7 1.373(5) . ?
C26 C27 1.388(4) . ?
C26 O8 1.398(15) . ?
C27 C28 1.390(3) . ?
C27 H19 0.9500 . ?
C28 C29 1.390(3) . ?
C29 O9 1.381(8) . ?
C29 C30 1.390(3) . ?
C29 O10 1.393(12) . ?
C30 H20 0.9500 . ?
C31 C36 1.386(3) . ?
C31 C32 1.399(3) . ?
C32 O11 1.378(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.389(3) . ?
C33 H21 0.9500 . ?
C34 C35 1.402(3) . ?
C35 O12 1.377(3) . ?
C35 C36 1.389(3) . ?
C36 H22 0.9500 . ?
C37 C42 1.389(3) . ?
C37 C38 1.397(3) . ?
C38 O14 1.384(11) . ?
C38 C39 1.393(3) . ?
C38 O13 1.405(8) . ?
C39 C40 1.391(3) . ?
C39 H23 0.9500 . ?
C40 C41 1.395(3) . ?
C41 O16 1.380(10) . ?
C41 O15 1.388(11) . ?
C41 C42 1.391(3) . ?
C42 H24 0.9500 . ?
O1 C43 1.422(3) . ?
C43 C44 1.507(3) . ?
C43 H25 0.9900 . ?
C43 H26 0.9900 . ?
C44 C45 1.527(3) . ?
C44 H27 0.9900 . ?
C44 H28 0.9900 . ?
C45 C46 1.491(4) . ?
C45 H29 0.9900 . ?
C45 H30 0.9900 . ?
C46 F1 1.329(3) . ?
C46 F2 1.357(4) . ?
C46 C47 1.522(4) . ?
C47 F5 1.292(4) . ?
C47 F3 1.305(4) . ?
C47 F4 1.309(4) . ?
O2 C48 1.412(3) . ?
C48 C49 1.519(4) . ?
C48 H31 0.9900 . ?
C48 H32 0.9900 . ?
C49 C50 1.516(4) . ?
C49 H33 0.9900 . ?
C49 H34 0.9900 . ?
C50 C51 1.506(4) . ?
C50 H35 0.9900 . ?
C50 H36 0.9900 . ?
C51 F7 1.339(3) . ?
C51 F6 1.345(3) . ?
C51 C52 1.541(5) . ?
C52 F9 1.290(4) . ?
C52 F8 1.318(4) . ?
C52 F10 1.340(5) . ?
O3 C53 1.442(3) . ?
C53 C54 1.509(4) . ?
C53 H37 0.9900 . ?
C53 H38 0.9900 . ?
C54 C55 1.523(4) . ?
C54 H39 0.9900 . ?
C54 H40 0.9900 . ?
C55 C56 1.499(4) . ?
C55 H41 0.9900 . ?
C55 H42 0.9900 . ?
C56 F12 1.353(3) . ?
C56 F11 1.388(4) . ?
C56 C57 1.502(5) . ?
C57 F14 1.320(5) . ?
C57 F15 1.334(4) . ?
C57 F13 1.352(4) . ?
O4 C58 1.421(3) . ?
C58 C59 1.521(3) . ?
C58 H43 0.9900 . ?
C58 H44 0.9900 . ?
C59 C60 1.520(3) . ?
C59 H45 0.9900 . ?
C59 H46 0.9900 . ?
C60 C61 1.503(3) . ?
C60 H47 0.9900 . ?
C60 H48 0.9900 . ?
C61 F17 1.358(3) . ?
C61 F16 1.368(3) . ?
C61 C62 1.519(4) . ?
C62 F20 1.324(4) . ?
C62 F18 1.330(3) . ?
C62 F19 1.334(4) . ?
O5 C63 1.415(3) . ?
C63 C64 1.495(4) . ?
C63 H49 0.9900 . ?
C63 H50 0.9900 . ?
C64 C65 1.537(4) . ?
C64 H51 0.9900 . ?
C64 H52 0.9900 . ?
C65 C66 1.497(4) . ?
C65 H53 0.9900 . ?
C65 H54 0.9900 . ?
C66 F22 1.354(3) . ?
C66 F21 1.362(3) . ?
C66 C67 1.528(4) . ?
C67 F23 1.317(3) . ?
C67 F24 1.333(3) . ?
C67 F25 1.334(3) . ?
O6 C68 1.433(3) . ?
C68 C69 1.506(3) . ?
C68 H55 0.9900 . ?
C68 H56 0.9900 . ?
C69 C70 1.532(3) . ?
C69 H57 0.9900 . ?
C69 H58 0.9900 . ?
C70 C71 1.510(4) . ?
C70 H59 0.9900 . ?
C70 H60 0.9900 . ?
C71 F26 1.352(4) . ?
C71 F27 1.360(3) . ?
C71 C72 1.530(4) . ?
C72 F30 1.305(4) . ?
C72 F29 1.326(4) . ?
C72 F28 1.332(5) . ?
O7 C73 1.429(5) . ?
C73 C74 1.514(5) . ?
C73 H61 0.9900 . ?
C73 H62 0.9900 . ?
C74 C75 1.537(4) . ?
C74 H63 0.9900 . ?
C74 H64 0.9900 . ?
C75 C76 1.501(5) . ?
C75 H65 0.9900 . ?
C75 H66 0.9900 . ?
C76 F32 1.359(5) . ?
C76 F31 1.360(5) . ?
C76 C77 1.522(5) . ?
C77 F35 1.312(6) . ?
C77 F34 1.319(6) . ?
C77 F33 1.327(6) . ?
O8 C78 1.402(12) . ?
C78 C79 1.497(12) . ?
C78 H67 0.9900 . ?
C78 H68 0.9900 . ?
C79 C80 1.547(12) . ?
C79 H69 0.9900 . ?
C79 H70 0.9900 . ?
C80 C81 1.491(12) . ?
C80 H71 0.9900 . ?
C80 H72 0.9900 . ?
C81 F37 1.356(14) . ?
C81 F36 1.369(13) . ?
C81 C82 1.514(13) . ?
C82 F38 1.315(14) . ?
C82 F39 1.319(14) . ?
C82 F40 1.325(14) . ?
O9 C83 1.435(7) . ?
C83 C84 1.505(9) . ?
C83 H73 0.9900 . ?
C83 H74 0.9900 . ?
C84 C85 1.531(9) . ?
C84 H75 0.9900 . ?
C84 H76 0.9900 . ?
C85 C86 1.499(7) . ?
C85 H77 0.9900 . ?
C85 H78 0.9900 . ?
C86 F42 1.363(5) . ?
C86 F41 1.365(5) . ?
C86 C87 1.520(6) . ?
C87 F44 1.313(8) . ?
C87 F45 1.332(6) . ?
C87 F43 1.341(7) . ?
O10 C88 1.421(11) . ?
C88 C89 1.515(12) . ?
C88 H79 0.9900 . ?
C88 H80 0.9900 . ?
C89 C90 1.518(12) . ?
C89 H81 0.9900 . ?
C89 H82 0.9900 . ?
C90 C91 1.502(9) . ?
C90 H83 0.9900 . ?
C90 H84 0.9900 . ?
C91 F47 1.351(9) . ?
C91 F46 1.367(8) . ?
C91 C92 1.504(8) . ?
C92 F48 1.304(8) . ?
C92 F49 1.312(8) . ?
C92 F50 1.328(7) . ?
O11 C93 1.423(3) . ?
C93 C94 1.513(3) . ?
C93 H85 0.9900 . ?
C93 H86 0.9900 . ?
C94 C95 1.520(3) . ?
C94 H87 0.9900 . ?
C94 H88 0.9900 . ?
C95 C96 1.501(3) . ?
C95 H89 0.9900 . ?
C95 H90 0.9900 . ?
C96 F52 1.357(3) . ?
C96 F51 1.361(3) . ?
C96 C97 1.525(4) . ?
C97 F55 1.318(3) . ?
C97 F53 1.323(3) . ?
C97 F54 1.329(3) . ?
O12 C98 1.443(3) . ?
C98 C99 1.507(4) . ?
C98 H91 0.9900 . ?
C98 H92 0.9900 . ?
C99 C100 1.507(4) . ?
C99 H93 0.9900 . ?
C99 H94 0.9900 . ?
C100 C101 1.500(4) . ?
C100 H95 0.9900 . ?
C100 H96 0.9900 . ?
C101 F56 1.357(4) . ?
C101 F57 1.365(4) . ?
C101 C102 1.489(5) . ?
C102 F60 1.322(4) . ?
C102 F58 1.339(4) . ?
C102 F59 1.346(4) . ?
O13 C103 1.429(8) . ?
C103 C104 1.519(9) . ?
C103 H97 0.9900 . ?
C103 H98 0.9900 . ?
C104 C105 1.541(10) . ?
C104 H99 0.9900 . ?
C104 H100 0.9900 . ?
C105 C106 1.502(8) . ?
C105 H101 0.9900 . ?
C105 H102 0.9900 . ?
C106 F61 1.342(8) . ?
C106 F62 1.344(8) . ?
C106 C107 1.524(8) . ?
C107 F65 1.306(7) . ?
C107 F64 1.323(6) . ?
C107 F63 1.324(8) . ?
O14 C108 1.423(11) . ?
C108 C109 1.521(12) . ?
C108 H103 0.9900 . ?
C108 H104 0.9900 . ?
C109 C110 1.536(12) . ?
C109 H105 0.9900 . ?
C109 H106 0.9900 . ?
C110 C111 1.491(11) . ?
C110 H107 0.9900 . ?
C110 H108 0.9900 . ?
C111 F67 1.343(11) . ?
C111 F66 1.348(11) . ?
C111 C112 1.524(10) . ?
C112 F70 1.287(9) . ?
C112 F69 1.317(10) . ?
C112 F68 1.331(11) . ?
O15 C113 1.420(10) . ?
C113 C114 1.519(10) . ?
C113 H109 0.9900 . ?
C113 H110 0.9900 . ?
C114 C115 1.519(9) . ?
C114 H111 0.9900 . ?
C114 H112 0.9900 . ?
C115 C116 1.498(9) . ?
C115 H113 0.9900 . ?
C115 H114 0.9900 . ?
C116 F72 1.337(8) . ?
C116 F71 1.342(8) . ?
C116 C117 1.514(9) . ?
C117 F75 1.296(9) . ?
C117 F73 1.320(11) . ?
C117 F74 1.330(9) . ?
O16 C118 1.424(11) . ?
C118 C119 1.517(11) . ?
C118 H115 0.9900 . ?
C118 H116 0.9900 . ?
C119 C120 1.516(10) . ?
C119 H117 0.9900 . ?
C119 H118 0.9900 . ?
C120 C121 1.508(10) . ?
C120 H119 0.9900 . ?
C120 H120 0.9900 . ?
C121 F77 1.344(9) . ?
C121 F76 1.344(9) . ?
C121 C122 1.530(9) . ?
C122 F78 1.291(9) . ?
C122 F80 1.294(9) . ?
C122 F79 1.339(11) . ?
C123 C128 1.507(13) . ?
C123 C124 1.511(12) . ?
C123 H121 0.9900 . ?
C123 H122 0.9900 . ?
C124 C125 1.478(14) . ?
C124 H123 0.9900 . ?
C124 H124 0.9900 . ?
C125 C126 1.543(13) . ?
C125 H125 0.9900 . ?
C125 H126 0.9900 . ?
C126 C127 1.483(13) . ?
C126 H127 0.9900 . ?
C126 H128 0.9900 . ?
C127 C128 1.506(14) . ?
C127 H129 0.9900 . ?
C127 H130 0.9900 . ?
C128 H131 0.9900 . ?
C128 H132 0.9900 . ?
C129 C134 1.504(12) . ?
C129 C130 1.506(12) . ?
C129 H133 0.9900 . ?
C129 H134 0.9900 . ?
C130 C131 1.502(12) . ?
C130 H135 0.9900 . ?
C130 H136 0.9900 . ?
C131 C132 1.553(13) . ?
C131 H137 0.9900 . ?
C131 H138 0.9900 . ?
C132 C133 1.473(12) . ?
C132 H139 0.9900 . ?
C132 H140 0.9900 . ?
C133 C134 1.494(10) . ?
C133 H141 0.9900 . ?
C133 H142 0.9900 . ?
C134 H143 0.9900 . ?
C134 H144 0.9900 . ?
C135 C136 1.498(4) . ?
C135 C140 1.499(4) . ?
C135 H145 0.9900 . ?
C135 H146 0.9900 . ?
C136 C137 1.500(4) . ?
C136 H147 0.9900 . ?
C136 H148 0.9900 . ?
C137 C138 1.501(4) . ?
C137 H149 0.9900 . ?
C137 H150 0.9900 . ?
C138 C139 1.498(4) . ?
C138 H151 0.9900 . ?
C138 H152 0.9900 . ?
C139 C140 1.499(4) . ?
C139 H153 0.9900 . ?
C139 H154 0.9900 . ?
C140 H155 0.9900 . ?
C140 H156 0.9900 . ?
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
C40 C1 C7 C12 -97.1(2) . . . . ?
C40 C1 C7 C8 85.6(2) . . . . ?
C12 C7 C8 O1 -179.30(18) . . . . ?
C1 C7 C8 O1 -1.8(3) . . . . ?
C12 C7 C8 C9 -0.5(3) . . . . ?
C1 C7 C8 C9 177.00(19) . . . . ?
O1 C8 C9 C10 179.30(19) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C8 C9 C10 C2 -179.59(19) . . . . ?
C13 C2 C10 C9 -88.2(2) . . . . ?
C13 C2 C10 C11 92.5(3) . . . . ?
C9 C10 C11 O2 -178.89(19) . . . . ?
C2 C10 C11 O2 0.4(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C2 C10 C11 C12 179.2(2) . . . . ?
C8 C7 C12 C11 0.1(3) . . . . ?
C1 C7 C12 C11 -177.4(2) . . . . ?
O2 C11 C12 C7 178.9(2) . . . . ?
C10 C11 C12 C7 0.2(3) . . . . ?
C10 C2 C13 C14 94.6(3) . . . . ?
C10 C2 C13 C18 -86.6(3) . . . . ?
C18 C13 C14 C15 -4.4(3) . . . . ?
C2 C13 C14 C15 174.5(2) . . . . ?
C18 C13 C14 O3 176.9(2) . . . . ?
C2 C13 C14 O3 -4.3(3) . . . . ?
O3 C14 C15 C16 -178.5(2) . . . . ?
C13 C14 C15 C16 2.8(3) . . . . ?
C14 C15 C16 C17 1.9(3) . . . . ?
C14 C15 C16 C3 -177.8(2) . . . . ?
C19 C3 C16 C15 -87.4(3) . . . . ?
C19 C3 C16 C17 92.9(3) . . . . ?
C15 C16 C17 O4 176.7(2) . . . . ?
C3 C16 C17 O4 -3.7(3) . . . . ?
C15 C16 C17 C18 -5.0(3) . . . . ?
C3 C16 C17 C18 174.6(2) . . . . ?
O4 C17 C18 C13 -178.3(2) . . . . ?
C16 C17 C18 C13 3.5(3) . . . . ?
C14 C13 C18 C17 1.3(3) . . . . ?
C2 C13 C18 C17 -177.6(2) . . . . ?
C16 C3 C19 C20 103.5(2) . . . . ?
C16 C3 C19 C24 -76.9(3) . . . . ?
C24 C19 C20 O5 -177.05(19) . . . . ?
C3 C19 C20 O5 2.6(3) . . . . ?
C24 C19 C20 C21 -1.8(3) . . . . ?
C3 C19 C20 C21 177.8(2) . . . . ?
O5 C20 C21 C22 176.9(2) . . . . ?
C19 C20 C21 C22 1.8(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C20 C21 C22 C4 -174.0(2) . . . . ?
C25 C4 C22 C21 -110.5(2) . . . . ?
C25 C4 C22 C23 75.1(3) . . . . ?
C21 C22 C23 O6 178.67(19) . . . . ?
C4 C22 C23 O6 -6.8(3) . . . . ?
C21 C22 C23 C24 -2.9(3) . . . . ?
C4 C22 C23 C24 171.67(19) . . . . ?
O6 C23 C24 C19 -178.80(19) . . . . ?
C22 C23 C24 C19 2.9(3) . . . . ?
C20 C19 C24 C23 -0.5(3) . . . . ?
C3 C19 C24 C23 179.88(19) . . . . ?
C22 C4 C25 C30 -110.3(2) . . . . ?
C22 C4 C25 C26 73.6(3) . . . . ?
C30 C25 C26 O7 176.1(4) . . . . ?
C4 C25 C26 O7 -7.7(5) . . . . ?
C30 C25 C26 C27 -2.5(3) . . . . ?
C4 C25 C26 C27 173.7(2) . . . . ?
C30 C25 C26 O8 -170.9(11) . . . . ?
C4 C25 C26 O8 5.3(11) . . . . ?
O7 C26 C27 C28 -176.0(4) . . . . ?
O8 C26 C27 C28 168.4(12) . . . . ?
C25 C26 C27 C28 2.6(4) . . . . ?
C26 C27 C28 C29 -0.3(3) . . . . ?
C26 C27 C28 C5 178.2(2) . . . . ?
C31 C5 C28 C27 -76.5(3) . . . . ?
C31 C5 C28 C29 101.9(2) . . . . ?
C27 C28 C29 O9 179.3(10) . . . . ?
C5 C28 C29 O9 0.8(10) . . . . ?
C27 C28 C29 C30 -2.0(3) . . . . ?
C5 C28 C29 C30 179.5(2) . . . . ?
C27 C28 C29 O10 176.7(14) . . . . ?
C5 C28 C29 O10 -1.8(14) . . . . ?
C26 C25 C30 C29 0.2(3) . . . . ?
C4 C25 C30 C29 -176.1(2) . . . . ?
O9 C29 C30 C25 -179.2(10) . . . . ?
C28 C29 C30 C25 2.1(3) . . . . ?
O10 C29 C30 C25 -176.4(16) . . . . ?
C28 C5 C31 C36 -83.8(3) . . . . ?
C28 C5 C31 C32 94.1(3) . . . . ?
C36 C31 C32 O11 176.18(19) . . . . ?
C5 C31 C32 O11 -1.8(3) . . . . ?
C36 C31 C32 C33 -4.9(3) . . . . ?
C5 C31 C32 C33 177.1(2) . . . . ?
O11 C32 C33 C34 -177.5(2) . . . . ?
C31 C32 C33 C34 3.7(3) . . . . ?
C32 C33 C34 C35 1.2(3) . . . . ?
C32 C33 C34 C6 -176.8(2) . . . . ?
C37 C6 C34 C33 -89.9(3) . . . . ?
C37 C6 C34 C35 92.1(2) . . . . ?
C33 C34 C35 O12 176.13(19) . . . . ?
C6 C34 C35 O12 -5.8(3) . . . . ?
C33 C34 C35 C36 -4.8(3) . . . . ?
C6 C34 C35 C36 173.3(2) . . . . ?
C32 C31 C36 C35 1.3(3) . . . . ?
C5 C31 C36 C35 179.3(2) . . . . ?
O12 C35 C36 C31 -177.4(2) . . . . ?
C34 C35 C36 C31 3.6(3) . . . . ?
C34 C6 C37 C42 -93.1(2) . . . . ?
C34 C6 C37 C38 90.4(2) . . . . ?
C42 C37 C38 O14 -174.5(11) . . . . ?
C6 C37 C38 O14 2.1(11) . . . . ?
C42 C37 C38 C39 -2.8(3) . . . . ?
C6 C37 C38 C39 173.77(19) . . . . ?
C42 C37 C38 O13 174.5(7) . . . . ?
C6 C37 C38 O13 -8.9(8) . . . . ?
O14 C38 C39 C40 173.8(11) . . . . ?
C37 C38 C39 C40 2.0(3) . . . . ?
O13 C38 C39 C40 -174.9(8) . . . . ?
C38 C39 C40 C41 0.6(3) . . . . ?
C38 C39 C40 C1 -178.11(19) . . . . ?
C7 C1 C40 C39 -94.1(2) . . . . ?
C7 C1 C40 C41 87.2(3) . . . . ?
C39 C40 C41 O16 -175.1(15) . . . . ?
C1 C40 C41 O16 3.6(15) . . . . ?
C39 C40 C41 O15 174.4(14) . . . . ?
C1 C40 C41 O15 -6.8(14) . . . . ?
C39 C40 C41 C42 -2.3(3) . . . . ?
C1 C40 C41 C42 176.39(19) . . . . ?
C38 C37 C42 C41 1.1(3) . . . . ?
C6 C37 C42 C41 -175.5(2) . . . . ?
O16 C41 C42 C37 174.1(15) . . . . ?
O15 C41 C42 C37 -174.8(16) . . . . ?
C40 C41 C42 C37 1.5(3) . . . . ?
C9 C8 O1 C43 -4.9(3) . . . . ?
C7 C8 O1 C43 173.85(18) . . . . ?
C8 O1 C43 C44 -176.84(17) . . . . ?
O1 C43 C44 C45 176.36(18) . . . . ?
C43 C44 C45 C46 177.4(2) . . . . ?
C44 C45 C46 F1 -54.0(3) . . . . ?
C44 C45 C46 F2 62.9(3) . . . . ?
C44 C45 C46 C47 -175.9(2) . . . . ?
F1 C46 C47 F5 -64.2(4) . . . . ?
F2 C46 C47 F5 -176.5(3) . . . . ?
C45 C46 C47 F5 60.3(4) . . . . ?
F1 C46 C47 F3 57.5(3) . . . . ?
F2 C46 C47 F3 -54.8(3) . . . . ?
C45 C46 C47 F3 -178.0(2) . . . . ?
F1 C46 C47 F4 176.9(3) . . . . ?
F2 C46 C47 F4 64.6(3) . . . . ?
C45 C46 C47 F4 -58.6(4) . . . . ?
C10 C11 O2 C48 -167.9(2) . . . . ?
C12 C11 O2 C48 13.3(3) . . . . ?
C11 O2 C48 C49 174.7(2) . . . . ?
O2 C48 C49 C50 -175.2(2) . . . . ?
C48 C49 C50 C51 178.9(3) . . . . ?
C49 C50 C51 F7 67.3(3) . . . . ?
C49 C50 C51 F6 -50.2(4) . . . . ?
C49 C50 C51 C52 -169.7(3) . . . . ?
F7 C51 C52 F9 64.2(4) . . . . ?
F6 C51 C52 F9 176.6(3) . . . . ?
C50 C51 C52 F9 -60.7(4) . . . . ?
F7 C51 C52 F8 -57.8(4) . . . . ?
F6 C51 C52 F8 54.5(4) . . . . ?
C50 C51 C52 F8 177.2(3) . . . . ?
F7 C51 C52 F10 -176.4(3) . . . . ?
F6 C51 C52 F10 -64.0(3) . . . . ?
C50 C51 C52 F10 58.7(4) . . . . ?
C15 C14 O3 C53 19.3(3) . . . . ?
C13 C14 O3 C53 -162.0(2) . . . . ?
C14 O3 C53 C54 168.3(2) . . . . ?
O3 C53 C54 C55 71.5(3) . . . . ?
C53 C54 C55 C56 176.9(2) . . . . ?
C54 C55 C56 F12 58.9(3) . . . . ?
C54 C55 C56 F11 -56.6(3) . . . . ?
C54 C55 C56 C57 -178.0(3) . . . . ?
F12 C56 C57 F14 61.3(3) . . . . ?
F11 C56 C57 F14 172.8(3) . . . . ?
C55 C56 C57 F14 -63.9(4) . . . . ?
F12 C56 C57 F15 -177.9(3) . . . . ?
F11 C56 C57 F15 -66.4(4) . . . . ?
C55 C56 C57 F15 57.0(5) . . . . ?
F12 C56 C57 F13 -58.9(4) . . . . ?
F11 C56 C57 F13 52.7(4) . . . . ?
C55 C56 C57 F13 176.0(3) . . . . ?
C18 C17 O4 C58 5.9(3) . . . . ?
C16 C17 O4 C58 -175.78(19) . . . . ?
C17 O4 C58 C59 174.80(18) . . . . ?
O4 C58 C59 C60 172.52(19) . . . . ?
C58 C59 C60 C61 -178.9(2) . . . . ?
C59 C60 C61 F17 55.9(3) . . . . ?
C59 C60 C61 F16 -62.1(3) . . . . ?
C59 C60 C61 C62 177.2(2) . . . . ?
F17 C61 C62 F20 -176.3(2) . . . . ?
F16 C61 C62 F20 -63.6(3) . . . . ?
C60 C61 C62 F20 59.7(3) . . . . ?
F17 C61 C62 F18 -56.1(3) . . . . ?
F16 C61 C62 F18 56.7(3) . . . . ?
C60 C61 C62 F18 179.9(2) . . . . ?
F17 C61 C62 F19 63.6(3) . . . . ?
F16 C61 C62 F19 176.4(2) . . . . ?
C60 C61 C62 F19 -60.4(3) . . . . ?
C21 C20 O5 C63 48.3(3) . . . . ?
C19 C20 O5 C63 -136.6(2) . . . . ?
C20 O5 C63 C64 -179.3(2) . . . . ?
O5 C63 C64 C65 176.1(2) . . . . ?
C63 C64 C65 C66 80.9(3) . . . . ?
C64 C65 C66 F22 55.7(3) . . . . ?
C64 C65 C66 F21 -62.3(3) . . . . ?
C64 C65 C66 C67 177.0(2) . . . . ?
F22 C66 C67 F23 -54.7(3) . . . . ?
F21 C66 C67 F23 57.7(3) . . . . ?
C65 C66 C67 F23 -178.7(2) . . . . ?
F22 C66 C67 F24 66.1(3) . . . . ?
F21 C66 C67 F24 178.5(2) . . . . ?
C65 C66 C67 F24 -57.8(3) . . . . ?
F22 C66 C67 F25 -174.8(2) . . . . ?
F21 C66 C67 F25 -62.3(3) . . . . ?
C65 C66 C67 F25 61.3(3) . . . . ?
C24 C23 O6 C68 12.3(3) . . . . ?
C22 C23 O6 C68 -169.23(19) . . . . ?
C23 O6 C68 C69 166.21(19) . . . . ?
O6 C68 C69 C70 -179.8(2) . . . . ?
C68 C69 C70 C71 71.3(3) . . . . ?
C69 C70 C71 F26 48.7(3) . . . . ?
C69 C70 C71 F27 -70.4(3) . . . . ?
C69 C70 C71 C72 169.6(3) . . . . ?
F26 C71 C72 F30 64.7(4) . . . . ?
F27 C71 C72 F30 177.5(3) . . . . ?
C70 C71 C72 F30 -59.1(4) . . . . ?
F26 C71 C72 F29 -174.8(3) . . . . ?
F27 C71 C72 F29 -62.0(4) . . . . ?
C70 C71 C72 F29 61.4(4) . . . . ?
F26 C71 C72 F28 -56.3(4) . . . . ?
F27 C71 C72 F28 56.5(4) . . . . ?
C70 C71 C72 F28 179.8(3) . . . . ?
C27 C26 O7 C73 11.8(8) . . . . ?
C25 C26 O7 C73 -166.8(5) . . . . ?
C26 O7 C73 C74 163.4(6) . . . . ?
O7 C73 C74 C75 179.6(4) . . . . ?
C73 C74 C75 C76 75.8(5) . . . . ?
C74 C75 C76 F32 -70.5(4) . . . . ?
C74 C75 C76 F31 49.0(5) . . . . ?
C74 C75 C76 C77 169.5(4) . . . . ?
F32 C76 C77 F35 176.6(5) . . . . ?
F31 C76 C77 F35 62.7(6) . . . . ?
C75 C76 C77 F35 -60.3(6) . . . . ?
F32 C76 C77 F34 -64.9(5) . . . . ?
F31 C76 C77 F34 -178.8(4) . . . . ?
C75 C76 C77 F34 58.2(5) . . . . ?
F32 C76 C77 F33 55.7(6) . . . . ?
F31 C76 C77 F33 -58.2(6) . . . . ?
C75 C76 C77 F33 178.8(5) . . . . ?
C27 C26 O8 C78 16(3) . . . . ?
C25 C26 O8 C78 -176.7(15) . . . . ?
C26 O8 C78 C79 73(2) . . . . ?
O8 C78 C79 C80 165.4(15) . . . . ?
C78 C79 C80 C81 176.2(13) . . . . ?
C79 C80 C81 F37 53(2) . . . . ?
C79 C80 C81 F36 -64.3(18) . . . . ?
C79 C80 C81 C82 177.4(14) . . . . ?
F37 C81 C82 F38 -174.5(18) . . . . ?
F36 C81 C82 F38 -65.1(18) . . . . ?
C80 C81 C82 F38 57(2) . . . . ?
F37 C81 C82 F39 60(2) . . . . ?
F36 C81 C82 F39 169.2(18) . . . . ?
C80 C81 C82 F39 -69(2) . . . . ?
F37 C81 C82 F40 -59.6(19) . . . . ?
F36 C81 C82 F40 49.7(18) . . . . ?
C80 C81 C82 F40 171.9(18) . . . . ?
C28 C29 O9 C83 165.8(13) . . . . ?
C30 C29 O9 C83 -13(2) . . . . ?
C29 O9 C83 C84 -173.1(14) . . . . ?
O9 C83 C84 C85 -59.1(17) . . . . ?
C83 C84 C85 C86 -64.3(13) . . . . ?
C84 C85 C86 F42 -171.2(7) . . . . ?
C84 C85 C86 F41 73.4(8) . . . . ?
C84 C85 C86 C87 -49.5(9) . . . . ?
F42 C86 C87 F44 75.8(7) . . . . ?
F41 C86 C87 F44 -172.3(7) . . . . ?
C85 C86 C87 F44 -46.6(9) . . . . ?
F42 C86 C87 F45 -163.6(4) . . . . ?
F41 C86 C87 F45 -51.7(5) . . . . ?
C85 C86 C87 F45 74.0(6) . . . . ?
F42 C86 C87 F43 -44.9(6) . . . . ?
F41 C86 C87 F43 67.0(5) . . . . ?
C85 C86 C87 F43 -167.3(5) . . . . ?
C28 C29 O10 C88 165.4(18) . . . . ?
C30 C29 O10 C88 -16(3) . . . . ?
C29 O10 C88 C89 -173.9(19) . . . . ?
O10 C88 C89 C90 -74(3) . . . . ?
C88 C89 C90 C91 -87.6(17) . . . . ?
C89 C90 C91 F47 -67.9(13) . . . . ?
C89 C90 C91 F46 50.5(12) . . . . ?
C89 C90 C91 C92 171.4(10) . . . . ?
F47 C91 C92 F48 54.6(10) . . . . ?
F46 C91 C92 F48 -58.6(8) . . . . ?
C90 C91 C92 F48 177.7(8) . . . . ?
F47 C91 C92 F49 -66.7(9) . . . . ?
F46 C91 C92 F49 -179.9(6) . . . . ?
C90 C91 C92 F49 56.3(9) . . . . ?
F47 C91 C92 F50 174.5(8) . . . . ?
F46 C91 C92 F50 61.3(7) . . . . ?
C90 C91 C92 F50 -62.5(9) . . . . ?
C33 C32 O11 C93 11.1(3) . . . . ?
C31 C32 O11 C93 -170.02(19) . . . . ?
C32 O11 C93 C94 171.55(19) . . . . ?
O11 C93 C94 C95 173.51(19) . . . . ?
C93 C94 C95 C96 -172.7(2) . . . . ?
C94 C95 C96 F52 59.9(3) . . . . ?
C94 C95 C96 F51 -58.3(3) . . . . ?
C94 C95 C96 C97 -179.2(2) . . . . ?
F52 C96 C97 F55 -174.4(2) . . . . ?
F51 C96 C97 F55 -61.3(3) . . . . ?
C95 C96 C97 F55 62.2(3) . . . . ?
F52 C96 C97 F53 -54.4(3) . . . . ?
F51 C96 C97 F53 58.7(3) . . . . ?
C95 C96 C97 F53 -177.8(2) . . . . ?
F52 C96 C97 F54 65.6(3) . . . . ?
F51 C96 C97 F54 178.7(2) . . . . ?
C95 C96 C97 F54 -57.8(3) . . . . ?
C36 C35 O12 C98 18.9(3) . . . . ?
C34 C35 O12 C98 -162.0(2) . . . . ?
C35 O12 C98 C99 167.5(2) . . . . ?
O12 C98 C99 C100 67.8(3) . . . . ?
C98 C99 C100 C101 177.5(2) . . . . ?
C99 C100 C101 F56 -52.2(3) . . . . ?
C99 C100 C101 F57 65.5(4) . . . . ?
C99 C100 C101 C102 -172.6(3) . . . . ?
F56 C101 C102 F60 -62.7(3) . . . . ?
F57 C101 C102 F60 -175.8(3) . . . . ?
C100 C101 C102 F60 60.3(4) . . . . ?
F56 C101 C102 F58 57.7(4) . . . . ?
F57 C101 C102 F58 -55.3(4) . . . . ?
C100 C101 C102 F58 -179.2(3) . . . . ?
F56 C101 C102 F59 178.3(3) . . . . ?
F57 C101 C102 F59 65.3(3) . . . . ?
C100 C101 C102 F59 -58.6(4) . . . . ?
C39 C38 O13 C103 -1.8(18) . . . . ?
C37 C38 O13 C103 -178.9(12) . . . . ?
C38 O13 C103 C104 -178.1(16) . . . . ?
O13 C103 C104 C105 -174.6(16) . . . . ?
C103 C104 C105 C106 169.2(14) . . . . ?
C104 C105 C106 F61 -60.7(15) . . . . ?
C104 C105 C106 F62 56.9(14) . . . . ?
C104 C105 C106 C107 -179.3(12) . . . . ?
F61 C106 C107 F65 -61.1(8) . . . . ?
F62 C106 C107 F65 -174.0(7) . . . . ?
C105 C106 C107 F65 60.2(10) . . . . ?
F61 C106 C107 F64 179.8(7) . . . . ?
F62 C106 C107 F64 66.9(9) . . . . ?
C105 C106 C107 F64 -58.8(10) . . . . ?
F61 C106 C107 F63 58.5(10) . . . . ?
F62 C106 C107 F63 -54.4(10) . . . . ?
C105 C106 C107 F63 179.9(10) . . . . ?
C39 C38 O14 C108 14(2) . . . . ?
C37 C38 O14 C108 -174.3(17) . . . . ?
C38 O14 C108 C109 161(2) . . . . ?
O14 C108 C109 C110 167(2) . . . . ?
C108 C109 C110 C111 166(2) . . . . ?
C109 C110 C111 F67 55.7(19) . . . . ?
C109 C110 C111 F66 -62.0(19) . . . . ?
C109 C110 C111 C112 175.9(15) . . . . ?
F67 C111 C112 F70 -176.4(11) . . . . ?
F66 C111 C112 F70 -64.5(13) . . . . ?
C110 C111 C112 F70 60.0(15) . . . . ?
F67 C111 C112 F69 62.8(12) . . . . ?
F66 C111 C112 F69 174.7(10) . . . . ?
C110 C111 C112 F69 -60.9(14) . . . . ?
F67 C111 C112 F68 -55.5(14) . . . . ?
F66 C111 C112 F68 56.4(14) . . . . ?
C110 C111 C112 F68 -179.2(14) . . . . ?
C42 C41 O15 C113 3(3) . . . . ?
C40 C41 O15 C113 -173.8(17) . . . . ?
C41 O15 C113 C114 -175.4(18) . . . . ?
O15 C113 C114 C115 70(2) . . . . ?
C113 C114 C115 C116 -158.9(14) . . . . ?
C114 C115 C116 F72 -49.5(15) . . . . ?
C114 C115 C116 F71 66.8(14) . . . . ?
C114 C115 C116 C117 -171.5(12) . . . . ?
F72 C116 C117 F75 -177.5(9) . . . . ?
F71 C116 C117 F75 70.3(10) . . . . ?
C115 C116 C117 F75 -53.8(12) . . . . ?
F72 C116 C117 F73 60.2(11) . . . . ?
F71 C116 C117 F73 -51.9(11) . . . . ?
C115 C116 C117 F73 -176.0(10) . . . . ?
F72 C116 C117 F74 -59.3(9) . . . . ?
F71 C116 C117 F74 -171.4(8) . . . . ?
C115 C116 C117 F74 64.4(11) . . . . ?
C42 C41 O16 C118 11(3) . . . . ?
C40 C41 O16 C118 -175.9(17) . . . . ?
C41 O16 C118 C119 175(2) . . . . ?
O16 C118 C119 C120 59(2) . . . . ?
C118 C119 C120 C121 178.3(14) . . . . ?
C119 C120 C121 F77 -62.2(16) . . . . ?
C119 C120 C121 F76 57.3(16) . . . . ?
C119 C120 C121 C122 177.3(12) . . . . ?
F77 C121 C122 F78 174.5(9) . . . . ?
F76 C121 C122 F78 60.7(10) . . . . ?
C120 C121 C122 F78 -62.3(11) . . . . ?
F77 C121 C122 F80 -63.6(10) . . . . ?
F76 C121 C122 F80 -177.5(9) . . . . ?
C120 C121 C122 F80 59.6(12) . . . . ?
F77 C121 C122 F79 54.1(11) . . . . ?
F76 C121 C122 F79 -59.7(11) . . . . ?
C120 C121 C122 F79 177.4(11) . . . . ?
C128 C123 C124 C125 56.0(16) . . . . ?
C123 C124 C125 C126 -54.1(18) . . . . ?
C124 C125 C126 C127 53.6(19) . . . . ?
C125 C126 C127 C128 -53.8(18) . . . . ?
C126 C127 C128 C123 57.1(16) . . . . ?
C124 C123 C128 C127 -57.6(17) . . . . ?
C134 C129 C130 C131 52.9(15) . . . . ?
C129 C130 C131 C132 -55.2(15) . . . . ?
C130 C131 C132 C133 55.0(15) . . . . ?
C131 C132 C133 C134 -51.4(15) . . . . ?
C132 C133 C134 C129 48.0(15) . . . . ?
C130 C129 C134 C133 -48.2(15) . . . . ?
C140 C135 C136 C137 -54.3(10) . . . . ?
C135 C136 C137 C138 54.3(10) . . . . ?
C136 C137 C138 C139 -54.4(10) . . . . ?
C137 C138 C139 C140 54.3(10) . . . . ?
C138 C139 C140 C135 -54.0(10) . . . . ?
C136 C135 C140 C139 54.0(10) . . . . ?
