#------------------------------------------------------------------------------
#$Date: 2022-03-17 01:19:10 +0200 (Thu, 17 Mar 2022) $
#$Revision: 273744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/66/1566626.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_1566626
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         C81H94F30O10
_chemical_formula_sum            'C81 H94 F30 O10'
_chemical_formula_weight         1797.56
_chemical_melting_point_gt       573
_chemical_name_common            C75H80F30O10(C6H14)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 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                 95.0726(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6441(11)
_cell_length_b                   22.5243(11)
_cell_length_c                   31.1470(16)
_cell_measurement_reflns_used    298974
_cell_measurement_temperature    90
_cell_measurement_theta_max      66.688
_cell_measurement_theta_min      1.424
_cell_volume                     16522.9(14)
_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    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0898
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            298974
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.688
_diffrn_reflns_theta_max         66.688
_diffrn_reflns_theta_min         1.424
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6020
_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    1.445
_exptl_crystal_description       plate
_exptl_crystal_F_000             7440
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3828
_refine_ls_number_reflns         29141
_refine_ls_number_restraints     12578
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1042
_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)+(0.0549P)²+28.5204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18675
_reflns_number_total             29141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00828a3.cif
_cod_data_source_block           ogoshi048
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_melting_point_gt' since the value was specified as 'more
than' ('>') a certain temperature.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1566626
_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   0.710
_shelx_estimated_absorpt_t_max   0.887
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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 0.3689(2) 0.1295(2) 0.15862(17) 0.0772(14) Uani 1 1 d . . . . .
H1 H 0.3491 0.1039 0.1783 0.093 Uiso 1 1 calc R U . . .
H2 H 0.3670 0.1098 0.1301 0.093 Uiso 1 1 calc R U . . .
C2 C 0.26174(19) 0.3639(2) 0.14523(17) 0.0702(13) Uani 1 1 d . . . . .
H3 H 0.2448 0.3710 0.1155 0.084 Uiso 1 1 calc R U . . .
H4 H 0.2309 0.3664 0.1647 0.084 Uiso 1 1 calc R U . . .
C3 C 0.4335(2) 0.5449(2) 0.19366(18) 0.0738(13) Uani 1 1 d . . . . .
H5 H 0.4371 0.5724 0.1692 0.089 Uiso 1 1 calc R U . . .
H6 H 0.4224 0.5685 0.2184 0.089 Uiso 1 1 calc R U . . .
C4 C 0.64738(18) 0.42178(18) 0.23986(16) 0.0635(11) Uani 1 1 d . . . . .
H7 H 0.6618 0.4315 0.2698 0.076 Uiso 1 1 calc R U . . .
H8 H 0.6764 0.4342 0.2206 0.076 Uiso 1 1 calc R U . . .
C5 C 0.6056(2) 0.1661(2) 0.2239(2) 0.0850(16) Uani 1 1 d . . . . .
H9 H 0.6316 0.1486 0.2041 0.102 Uiso 1 1 calc R U . . .
H10 H 0.6132 0.1466 0.2523 0.102 Uiso 1 1 calc R U . . .
C6 C 0.3387(2) 0.1893(2) 0.15411(17) 0.0679(12) Uani 1 1 d . . . . .
C7 C 0.3350(2) 0.2210(2) 0.11582(17) 0.0800(14) Uani 1 1 d D . . . .
C8 C 0.3089(2) 0.2765(2) 0.11337(17) 0.0739(13) Uani 1 1 d . . . . .
H11 H 0.3063 0.2974 0.0868 0.089 Uiso 1 1 calc R U . . .
C9 C 0.28730(18) 0.3016(2) 0.14799(16) 0.0636(12) Uani 1 1 d . . . . .
C10 C 0.29073(18) 0.2703(2) 0.18670(16) 0.0635(12) Uani 1 1 d . . . . .
C11 C 0.31546(19) 0.2140(2) 0.18882(16) 0.0666(12) Uani 1 1 d . . . . .
H12 H 0.3163 0.1923 0.2150 0.080 Uiso 1 1 calc R U . . .
C12 C 0.30539(18) 0.4118(2) 0.15740(16) 0.0618(11) Uani 1 1 d . . . . .
C13 C 0.33743(19) 0.4361(2) 0.12652(16) 0.0642(12) Uani 1 1 d . . . . .
C14 C 0.37701(18) 0.4804(2) 0.13902(17) 0.0652(12) Uani 1 1 d . . . . .
H13 H 0.3976 0.4983 0.1176 0.078 Uiso 1 1 calc R U . . .
C15 C 0.38742(19) 0.4990(2) 0.18100(17) 0.0661(12) Uani 1 1 d . . . . .
C16 C 0.3553(2) 0.4735(2) 0.21179(17) 0.0734(13) Uani 1 1 d D . . . .
C17 C 0.31443(19) 0.4312(2) 0.19987(18) 0.0710(13) Uani 1 1 d . . . . .
H14 H 0.2922 0.4151 0.2210 0.085 Uiso 1 1 calc R U . . .
C18 C 0.49023(19) 0.51532(17) 0.20577(17) 0.0636(12) Uani 1 1 d . . . . .
C19 C 0.5264(2) 0.50124(18) 0.17416(16) 0.0638(11) Uani 1 1 d . . . . .
C20 C 0.57727(18) 0.47229(18) 0.18573(16) 0.0608(11) Uani 1 1 d . . . . .
H15 H 0.6020 0.4635 0.1641 0.073 Uiso 1 1 calc R U . . .
C21 C 0.59312(18) 0.45577(17) 0.22822(16) 0.0590(11) Uani 1 1 d . . . . .
C22 C 0.55734(18) 0.47071(18) 0.25967(16) 0.0592(11) Uani 1 1 d . . . . .
C23 C 0.50645(19) 0.50060(18) 0.24805(16) 0.0633(11) Uani 1 1 d . . . . .
H16 H 0.4825 0.5110 0.2698 0.076 Uiso 1 1 calc R U . . .
C24 C 0.63836(17) 0.35510(18) 0.23584(15) 0.0593(11) Uani 1 1 d . . . . .
C25 C 0.64562(19) 0.3251(2) 0.19802(16) 0.0662(12) Uani 1 1 d D . . . .
C26 C 0.6356(2) 0.2637(2) 0.19472(17) 0.0706(13) Uani 1 1 d . . . . .
H17 H 0.6413 0.2437 0.1686 0.085 Uiso 1 1 calc R U . . .
C27 C 0.6177(2) 0.2323(2) 0.22869(17) 0.0698(13) Uani 1 1 d . . . . .
C28 C 0.6105(2) 0.2618(2) 0.26646(17) 0.0687(13) Uani 1 1 d D . . . .
C29 C 0.62099(18) 0.3230(2) 0.27054(16) 0.0632(11) Uani 1 1 d . . . . .
H18 H 0.6162 0.3425 0.2970 0.076 Uiso 1 1 calc R U . . .
C30 C 0.5447(2) 0.15359(19) 0.2066(2) 0.0769(14) Uani 1 1 d . . . . .
C31 C 0.5283(3) 0.1507(2) 0.1627(2) 0.0821(15) Uani 1 1 d D . . . .
C32 C 0.4719(3) 0.1420(2) 0.14793(19) 0.0801(15) Uani 1 1 d . . . . .
H19 H 0.4620 0.1400 0.1177 0.096 Uiso 1 1 calc R U . . .
C33 C 0.4295(2) 0.13608(19) 0.17568(17) 0.0697(13) Uani 1 1 d . . . . .
C34 C 0.4462(2) 0.13790(19) 0.21957(18) 0.0728(13) Uani 1 1 d D . . . .
C35 C 0.5032(2) 0.14655(19) 0.23473(19) 0.0753(14) Uani 1 1 d . . . . .
H20 H 0.5135 0.1476 0.2649 0.090 Uiso 1 1 calc R U . . .
O1 O 0.3710(4) 0.2002(4) 0.0852(3) 0.092(3) Uani 0.572(4) 1 d D U P A 1
C36 C 0.3742(5) 0.2360(5) 0.0471(3) 0.109(4) Uani 0.572(4) 1 d D U P A 1
H21 H 0.3857 0.2771 0.0550 0.131 Uiso 0.572(4) 1 calc R U P A 1
H22 H 0.3369 0.2373 0.0300 0.131 Uiso 0.572(4) 1 calc R U P A 1
C37 C 0.4179(6) 0.2070(6) 0.0216(4) 0.129(4) Uani 0.572(4) 1 d D U P A 1
H23 H 0.4227 0.2316 -0.0042 0.154 Uiso 0.572(4) 1 calc R U P A 1
H24 H 0.4547 0.2068 0.0394 0.154 Uiso 0.572(4) 1 calc R U P A 1
C38 C 0.4045(7) 0.1457(7) 0.0074(6) 0.138(6) Uani 0.572(4) 1 d D U P A 1
H25 H 0.3710 0.1459 -0.0141 0.165 Uiso 0.572(4) 1 calc R U P A 1
H26 H 0.3951 0.1215 0.0323 0.165 Uiso 0.572(4) 1 calc R U P A 1
C39 C 0.4537(5) 0.1194(7) -0.0119(4) 0.150(5) Uani 0.572(4) 1 d D U P A 1
F1 F 0.4431(4) 0.0669(6) -0.0296(4) 0.235(5) Uani 0.572(4) 1 d D U P A 1
F2 F 0.4987(4) 0.1114(4) 0.0143(3) 0.159(3) Uani 0.572(4) 1 d D U P A 1
F3 F 0.4716(7) 0.1523(8) -0.0446(4) 0.259(6) Uani 0.572(4) 1 d D U P A 1
O2 O 0.3449(4) 0.1891(4) 0.0777(3) 0.060(2) Uani 0.428(4) 1 d D U P A 2
C40 C 0.3264(5) 0.2125(5) 0.0361(4) 0.071(3) Uani 0.428(4) 1 d . U P A 2
H27 H 0.3445 0.2515 0.0323 0.085 Uiso 0.428(4) 1 calc R U P A 2
H28 H 0.2847 0.2184 0.0339 0.085 Uiso 0.428(4) 1 calc R U P A 2
C41 C 0.3416(5) 0.1706(5) 0.0011(4) 0.073(3) Uani 0.428(4) 1 d . U P A 2
H29 H 0.3253 0.1311 0.0066 0.087 Uiso 0.428(4) 1 calc R U P A 2
H30 H 0.3233 0.1850 -0.0268 0.087 Uiso 0.428(4) 1 calc R U P A 2
C42 C 0.4030(8) 0.1631(9) -0.0033(8) 0.094(5) Uani 0.428(4) 1 d . U P A 2
H31 H 0.4197 0.1436 0.0234 0.113 Uiso 0.428(4) 1 calc R U P A 2
H32 H 0.4067 0.1348 -0.0272 0.113 Uiso 0.428(4) 1 calc R U P A 2
C43 C 0.4380(7) 0.2137(8) -0.0109(5) 0.097(4) Uani 0.428(4) 1 d . U P A 2
F4 F 0.4850(4) 0.1980(6) -0.0272(4) 0.140(4) Uani 0.428(4) 1 d . U P A 2
F5 F 0.4507(4) 0.2457(5) 0.0242(3) 0.114(3) Uani 0.428(4) 1 d . U P A 2
F6 F 0.4114(4) 0.2528(5) -0.0382(3) 0.129(3) Uani 0.428(4) 1 d . U P A 2
O3 O 0.26912(13) 0.29792(14) 0.22118(11) 0.0738(9) Uani 1 1 d . . . . .
C44 C 0.2689(2) 0.2652(2) 0.26041(16) 0.0726(13) Uani 1 1 d . . . . .
H33 H 0.3076 0.2503 0.2694 0.087 Uiso 1 1 calc R U . . .
H34 H 0.2430 0.2307 0.2564 0.087 Uiso 1 1 calc R U . . .
C45 C 0.2494(2) 0.3059(2) 0.29402(17) 0.0781(15) Uani 1 1 d . . . . .
H35 H 0.2118 0.3226 0.2839 0.094 Uiso 1 1 calc R U . . .
H36 H 0.2765 0.3393 0.2987 0.094 Uiso 1 1 calc R U . . .
C46 C 0.2451(2) 0.2734(3) 0.33627(18) 0.0860(16) Uani 1 1 d . . . . .
H37 H 0.2123 0.2460 0.3329 0.103 Uiso 1 1 calc R U . . .
H38 H 0.2797 0.2492 0.3426 0.103 Uiso 1 1 calc R U . . .
C47 C 0.2384(3) 0.3124(3) 0.3728(2) 0.101(2) Uani 1 1 d . . . . .
F7 F 0.22694(17) 0.2844(2) 0.40877(11) 0.1259(13) Uani 1 1 d . . . . .
F8 F 0.2849(2) 0.3433(2) 0.38368(13) 0.1361(15) Uani 1 1 d . . . . .
F9 F 0.1948(2) 0.3494(2) 0.36495(12) 0.1458(18) Uani 1 1 d . . . . .
O4 O 0.32895(13) 0.41414(15) 0.08531(11) 0.0725(9) Uani 1 1 d . . . . .
C48 C 0.3597(3) 0.4408(3) 0.05334(18) 0.099(2) Uani 1 1 d . . . . .
H39 H 0.4003 0.4445 0.0640 0.119 Uiso 1 1 calc R U . . .
H40 H 0.3447 0.4811 0.0466 0.119 Uiso 1 1 calc R U . . .
C49 C 0.3535(3) 0.4014(3) 0.0123(2) 0.108(2) Uani 1 1 d . . . . .
H41 H 0.3775 0.4179 -0.0094 0.130 Uiso 1 1 calc R U . . .
H42 H 0.3673 0.3609 0.0197 0.130 Uiso 1 1 calc R U . . .
C50 C 0.2953(3) 0.3984(3) -0.0061(2) 0.112(2) Uani 1 1 d . . . . .
H43 H 0.2805 0.4391 -0.0113 0.135 Uiso 1 1 calc R U . . .
H44 H 0.2719 0.3788 0.0146 0.135 Uiso 1 1 calc R U . . .
C51 C 0.2905(4) 0.3637(4) -0.0487(2) 0.114(2) Uani 1 1 d . . . . .
F10 F 0.2386(3) 0.3684(3) -0.06783(15) 0.175(2) Uani 1 1 d . . . . .
F11 F 0.3027(3) 0.3082(2) -0.04404(16) 0.165(2) Uani 1 1 d . . . . .
F12 F 0.3263(2) 0.3859(2) -0.07661(12) 0.1334(14) Uani 1 1 d . . . . .
O5 O 0.3703(6) 0.5023(5) 0.2513(3) 0.080(3) Uani 0.619(8) 1 d D U P B 1
C52 C 0.3455(5) 0.4754(4) 0.2871(3) 0.071(3) Uani 0.619(8) 1 d D U P B 1
H45 H 0.3549 0.4326 0.2889 0.085 Uiso 0.619(8) 1 calc R U P B 1
H46 H 0.3037 0.4798 0.2838 0.085 Uiso 0.619(8) 1 calc R U P B 1
C53 C 0.3703(5) 0.5075(5) 0.3271(3) 0.079(3) Uani 0.619(8) 1 d D U P B 1
H47 H 0.4121 0.5034 0.3293 0.095 Uiso 0.619(8) 1 calc R U P B 1
H48 H 0.3613 0.5503 0.3241 0.095 Uiso 0.619(8) 1 calc R U P B 1
C54 C 0.3486(4) 0.4848(4) 0.3680(3) 0.087(3) Uani 0.619(8) 1 d D U P B 1
H49 H 0.3073 0.4928 0.3669 0.104 Uiso 0.619(8) 1 calc R U P B 1
H50 H 0.3539 0.4412 0.3692 0.104 Uiso 0.619(8) 1 calc R U P B 1
C55 C 0.3761(5) 0.5108(6) 0.4080(4) 0.099(5) Uani 0.619(8) 1 d D U P B 1
F13 F 0.3540(3) 0.4941(4) 0.4431(2) 0.135(3) Uani 0.619(8) 1 d D U P B 1
F14 F 0.4318(3) 0.4996(4) 0.4141(3) 0.119(3) Uani 0.619(8) 1 d D U P B 1
F15 F 0.3712(4) 0.5705(4) 0.4082(3) 0.125(3) Uani 0.619(8) 1 d D U P B 1
O6 O 0.3639(9) 0.4821(7) 0.2564(3) 0.060(3) Uani 0.381(8) 1 d D U P B 2
C56 C 0.3356(7) 0.4482(6) 0.2872(4) 0.060(4) Uani 0.381(8) 1 d D U P B 2
H51 H 0.3384 0.4052 0.2810 0.073 Uiso 0.381(8) 1 calc R U P B 2
H52 H 0.2950 0.4592 0.2859 0.073 Uiso 0.381(8) 1 calc R U P B 2
C57 C 0.3644(5) 0.4619(5) 0.3313(3) 0.067(3) Uani 0.381(8) 1 d D U P B 2
H53 H 0.3428 0.4432 0.3534 0.081 Uiso 0.381(8) 1 calc R U P B 2
H54 H 0.4030 0.4444 0.3337 0.081 Uiso 0.381(8) 1 calc R U P B 2
C58 C 0.3690(7) 0.5273(6) 0.3399(4) 0.067(4) Uani 0.381(8) 1 d D U P B 2
H55 H 0.3939 0.5455 0.3197 0.080 Uiso 0.381(8) 1 calc R U P B 2
H56 H 0.3309 0.5455 0.3348 0.080 Uiso 0.381(8) 1 calc R U P B 2
C59 C 0.3922(5) 0.5401(5) 0.3848(4) 0.074(4) Uani 0.381(8) 1 d D U P B 2
F16 F 0.3975(4) 0.5978(4) 0.3919(3) 0.087(3) Uani 0.381(8) 1 d D U P B 2
F17 F 0.4431(4) 0.5165(5) 0.3952(4) 0.075(3) Uani 0.381(8) 1 d D U P B 2
F18 F 0.3589(5) 0.5214(6) 0.4149(4) 0.088(4) Uani 0.381(8) 1 d D U P B 2
O7 O 0.50863(13) 0.51757(13) 0.13259(11) 0.0713(8) Uani 1 1 d . . . . .
C60 C 0.5465(2) 0.5085(2) 0.09995(17) 0.0777(14) Uani 1 1 d . . . . .
H57 H 0.5556 0.4658 0.0976 0.093 Uiso 1 1 calc R U . . .
H58 H 0.5823 0.5306 0.1071 0.093 Uiso 1 1 calc R U . . .
C61 C 0.5176(2) 0.5306(2) 0.05834(18) 0.0857(15) Uani 1 1 d . . . . .
H59 H 0.4825 0.5073 0.0513 0.103 Uiso 1 1 calc R U . . .
H60 H 0.5429 0.5240 0.0351 0.103 Uiso 1 1 calc R U . . .
C62 C 0.5024(3) 0.5958(3) 0.0596(2) 0.0994(19) Uani 1 1 d . . . . .
H61 H 0.4780 0.6026 0.0834 0.119 Uiso 1 1 calc R U . . .
H62 H 0.5376 0.6192 0.0659 0.119 Uiso 1 1 calc R U . . .
C63 C 0.4728(4) 0.6173(4) 0.0192(3) 0.126(3) Uani 1 1 d . . . . .
F19 F 0.4607(3) 0.6757(2) 0.02119(17) 0.189(2) Uani 1 1 d . . . . .
F20 F 0.4239(2) 0.5889(3) 0.00793(16) 0.164(2) Uani 1 1 d . . . . .
F21 F 0.50308(19) 0.6096(2) -0.01521(14) 0.1384(16) Uani 1 1 d . . . . .
O8 O 0.57463(13) 0.45307(14) 0.30115(11) 0.0679(8) Uani 1 1 d . . . . .
C64 C 0.5393(2) 0.4688(2) 0.33435(17) 0.0755(13) Uani 1 1 d . . . . .
H63 H 0.4998 0.4555 0.3265 0.091 Uiso 1 1 calc R U . . .
H64 H 0.5391 0.5124 0.3383 0.091 Uiso 1 1 calc R U . . .
C65 C 0.5632(2) 0.4384(3) 0.37573(18) 0.0864(16) Uani 1 1 d . . . . .
H65 H 0.5379 0.4466 0.3987 0.104 Uiso 1 1 calc R U . . .
H66 H 0.5634 0.3949 0.3710 0.104 Uiso 1 1 calc R U . . .
C66 C 0.6223(3) 0.4584(3) 0.39047(19) 0.0953(17) Uani 1 1 d . . . . .
H67 H 0.6221 0.5017 0.3959 0.114 Uiso 1 1 calc R U . . .
H68 H 0.6475 0.4508 0.3674 0.114 Uiso 1 1 calc R U . . .
C67 C 0.6453(4) 0.4269(4) 0.4308(2) 0.118(2) Uani 1 1 d . . . . .
F22 F 0.6976(2) 0.4427(2) 0.44399(14) 0.1534(18) Uani 1 1 d . . . . .
F23 F 0.64586(19) 0.3670(2) 0.42620(14) 0.1390(15) Uani 1 1 d . . . . .
F24 F 0.6131(2) 0.4371(2) 0.46344(12) 0.1410(15) Uani 1 1 d . . . . .
O9 O 0.6562(8) 0.3548(7) 0.1601(3) 0.061(4) Uani 0.509(5) 1 d D U P C 1
C68 C 0.6619(6) 0.3238(6) 0.1211(4) 0.075(4) Uani 0.509(5) 1 d D U P C 1
H69 H 0.6299 0.2958 0.1152 0.090 Uiso 0.509(5) 1 calc R U P C 1
H70 H 0.6977 0.3008 0.1234 0.090 Uiso 0.509(5) 1 calc R U P C 1
C69 C 0.6623(7) 0.3683(7) 0.0849(4) 0.133(5) Uani 0.509(5) 1 d D U P C 1
H71 H 0.6590 0.3474 0.0568 0.160 Uiso 0.509(5) 1 calc R U P C 1
H72 H 0.6294 0.3954 0.0856 0.160 Uiso 0.509(5) 1 calc R U P C 1
C70 C 0.7137(7) 0.4016(6) 0.0894(5) 0.137(6) Uani 0.509(5) 1 d D U P C 1
H73 H 0.7467 0.3746 0.0894 0.165 Uiso 0.509(5) 1 calc R U P C 1
H74 H 0.7166 0.4236 0.1170 0.165 Uiso 0.509(5) 1 calc R U P C 1
C71 C 0.7133(6) 0.4444(6) 0.0522(4) 0.127(5) Uani 0.509(5) 1 d D U P C 1
F25 F 0.7609(4) 0.4736(4) 0.0564(3) 0.143(3) Uani 0.509(5) 1 d D U P C 1
F26 F 0.6691(4) 0.4804(4) 0.0453(4) 0.173(4) Uani 0.509(5) 1 d D U P C 1
F27 F 0.7131(8) 0.4178(7) 0.0125(5) 0.138(5) Uani 0.509(5) 1 d D U P C 1
O10 O 0.6702(9) 0.3630(8) 0.1691(4) 0.064(4) Uani 0.491(5) 1 d D U P C 2
C72 C 0.6838(6) 0.3330(7) 0.1310(4) 0.077(4) Uani 0.491(5) 1 d D U P C 2
H75 H 0.6498 0.3125 0.1173 0.092 Uiso 0.491(5) 1 calc R U P C 2
H76 H 0.7138 0.3030 0.1382 0.092 Uiso 0.491(5) 1 calc R U P C 2
C73 C 0.7043(5) 0.3784(5) 0.1006(3) 0.066(3) Uani 0.491(5) 1 d D U P C 2
H77 H 0.6752 0.4098 0.0957 0.079 Uiso 0.491(5) 1 calc R U P C 2
H78 H 0.7393 0.3972 0.1142 0.079 Uiso 0.491(5) 1 calc R U P C 2
C74 C 0.7166(5) 0.3530(5) 0.0581(3) 0.083(3) Uani 0.491(5) 1 d D U P C 2
H79 H 0.7428 0.3191 0.0638 0.100 Uiso 0.491(5) 1 calc R U P C 2
H80 H 0.6806 0.3368 0.0441 0.100 Uiso 0.491(5) 1 calc R U P C 2
C75 C 0.7412(5) 0.3924(6) 0.0269(3) 0.096(4) Uani 0.491(5) 1 d D U P C 2
F28 F 0.7596(4) 0.3672(4) -0.0070(2) 0.131(3) Uani 0.491(5) 1 d D U P C 2
F29 F 0.7055(7) 0.4352(6) 0.0147(4) 0.115(4) Uani 0.491(5) 1 d D U P C 2
F30 F 0.7877(3) 0.4201(5) 0.0471(3) 0.128(3) Uani 0.491(5) 1 d D U P C 2
O11 O 0.5931(6) 0.2221(3) 0.2973(3) 0.072(3) Uani 0.664(9) 1 d D U P D 1
C76 C 0.5805(5) 0.2495(4) 0.3360(3) 0.059(2) Uani 0.664(9) 1 d D U P D 1
H81 H 0.5514 0.2808 0.3302 0.071 Uiso 0.664(9) 1 calc R U P D 1
H82 H 0.6149 0.2677 0.3509 0.071 Uiso 0.664(9) 1 calc R U P D 1
C77 C 0.5582(3) 0.2003(3) 0.3634(2) 0.063(2) Uani 0.664(9) 1 d D U P D 1
H83 H 0.5886 0.1709 0.3706 0.076 Uiso 0.664(9) 1 calc R U P D 1
H84 H 0.5262 0.1799 0.3469 0.076 Uiso 0.664(9) 1 calc R U P D 1
C78 C 0.5382(4) 0.2257(4) 0.4048(3) 0.097(3) Uani 0.664(9) 1 d D U P D 1
H85 H 0.5706 0.2453 0.4215 0.116 Uiso 0.664(9) 1 calc R U P D 1
H86 H 0.5088 0.2563 0.3974 0.116 Uiso 0.664(9) 1 calc R U P D 1
C79 C 0.5141(6) 0.1786(6) 0.4322(3) 0.141(5) Uani 0.664(9) 1 d D U P D 1
F31 F 0.4897(5) 0.1995(5) 0.4649(2) 0.198(5) Uani 0.664(9) 1 d D U P D 1
F32 F 0.4710(5) 0.1517(6) 0.4105(4) 0.177(5) Uani 0.664(9) 1 d D U P D 1
F33 F 0.5544(6) 0.1391(6) 0.4446(4) 0.212(6) Uani 0.664(9) 1 d D U P D 1
O12 O 0.5899(10) 0.2398(7) 0.3054(5) 0.064(4) Uani 0.336(9) 1 d D U P D 2
C80 C 0.5791(12) 0.2716(8) 0.3437(7) 0.083(7) Uani 0.336(9) 1 d D U P D 2
H87 H 0.5585 0.3088 0.3357 0.099 Uiso 0.336(9) 1 calc R U P D 2
H88 H 0.6156 0.2822 0.3599 0.099 Uiso 0.336(9) 1 calc R U P D 2
C81 C 0.5439(8) 0.2340(9) 0.3720(7) 0.101(6) Uani 0.336(9) 1 d D U P D 2
H89 H 0.5303 0.2594 0.3949 0.122 Uiso 0.336(9) 1 calc R U P D 2
H90 H 0.5101 0.2188 0.3543 0.122 Uiso 0.336(9) 1 calc R U P D 2
C82 C 0.5751(7) 0.1836(8) 0.3921(7) 0.121(7) Uani 0.336(9) 1 d D U P D 2
H91 H 0.6097 0.1986 0.4089 0.145 Uiso 0.336(9) 1 calc R U P D 2
H92 H 0.5872 0.1572 0.3693 0.145 Uiso 0.336(9) 1 calc R U P D 2
C83 C 0.5411(7) 0.1487(7) 0.4212(5) 0.118(7) Uani 0.336(9) 1 d D U P D 2
F34 F 0.5668(5) 0.0977(6) 0.4284(4) 0.109(4) Uani 0.336(9) 1 d D U P D 2
F35 F 0.4912(6) 0.1301(7) 0.4034(6) 0.121(6) Uani 0.336(9) 1 d D U P D 2
F36 F 0.5382(7) 0.1703(6) 0.4617(5) 0.127(5) Uani 0.336(9) 1 d D U P D 2
O13 O 0.5704(5) 0.1503(5) 0.1338(4) 0.080(3) Uani 0.634(9) 1 d D U P E 1
C84 C 0.5560(8) 0.1727(12) 0.0922(5) 0.143(9) Uani 0.634(9) 1 d D U P E 1
H93 H 0.5402 0.2133 0.0935 0.171 Uiso 0.634(9) 1 calc R U P E 1
H94 H 0.5276 0.1469 0.0761 0.171 Uiso 0.634(9) 1 calc R U P E 1
C85 C 0.6115(7) 0.1733(9) 0.0706(4) 0.103(5) Uani 0.634(9) 1 d D U P E 1
H95 H 0.6408 0.1960 0.0884 0.124 Uiso 0.634(9) 1 calc R U P E 1
H96 H 0.6255 0.1322 0.0675 0.124 Uiso 0.634(9) 1 calc R U P E 1
C86 C 0.6009(7) 0.2012(9) 0.0277(5) 0.147(7) Uani 0.634(9) 1 d D U P E 1
H97 H 0.5656 0.1844 0.0130 0.177 Uiso 0.634(9) 1 calc R U P E 1
H98 H 0.5949 0.2443 0.0314 0.177 Uiso 0.634(9) 1 calc R U P E 1
C87 C 0.6477(6) 0.1922(7) 0.0002(5) 0.142(5) Uani 0.634(9) 1 d D U P E 1
F37 F 0.6339(9) 0.2179(8) -0.0369(4) 0.174(6) Uani 0.634(9) 1 d D U P E 1
F38 F 0.6956(6) 0.2186(5) 0.0181(5) 0.140(4) Uani 0.634(9) 1 d D U P E 1
F39 F 0.6637(3) 0.1355(4) -0.0055(2) 0.146(3) Uani 0.634(9) 1 d D U P E 1
O14 O 0.5755(9) 0.1677(9) 0.1410(6) 0.092(6) Uani 0.366(9) 1 d D U P E 2
C88 C 0.5628(10) 0.1673(13) 0.0954(7) 0.089(7) Uani 0.366(9) 1 d D U P E 2
H99 H 0.5276 0.1902 0.0878 0.107 Uiso 0.366(9) 1 calc R U P E 2
H100 H 0.5561 0.1259 0.0854 0.107 Uiso 0.366(9) 1 calc R U P E 2
C89 C 0.6108(15) 0.1938(17) 0.0724(8) 0.126(12) Uani 0.366(9) 1 d D U P E 2
H101 H 0.6138 0.2366 0.0796 0.151 Uiso 0.366(9) 1 calc R U P E 2
H102 H 0.6468 0.1747 0.0835 0.151 Uiso 0.366(9) 1 calc R U P E 2
C90 C 0.6040(10) 0.1874(13) 0.0249(8) 0.124(8) Uani 0.366(9) 1 d D U P E 2
H103 H 0.6036 0.1448 0.0173 0.149 Uiso 0.366(9) 1 calc R U P E 2
H104 H 0.5672 0.2048 0.0136 0.149 Uiso 0.366(9) 1 calc R U P E 2
C91 C 0.6506(8) 0.2174(9) 0.0045(7) 0.139(8) Uani 0.366(9) 1 d D U P E 2
F40 F 0.6462(16) 0.2091(15) -0.0374(7) 0.181(10) Uani 0.366(9) 1 d D U P E 2
F41 F 0.6564(6) 0.2752(7) 0.0111(5) 0.179(7) Uani 0.366(9) 1 d D U P E 2
F42 F 0.7012(9) 0.1938(11) 0.0209(10) 0.168(9) Uani 0.366(9) 1 d D U P E 2
O15 O 0.4059(4) 0.1312(9) 0.2488(3) 0.077(3) Uani 0.750(12) 1 d D U P F 1
C92 C 0.4175(5) 0.1307(6) 0.2945(4) 0.067(3) Uani 0.750(12) 1 d D U P F 1
H105 H 0.4383 0.1671 0.3040 0.081 Uiso 0.750(12) 1 calc R U P F 1
H106 H 0.4415 0.0960 0.3033 0.081 Uiso 0.750(12) 1 calc R U P F 1
C93 C 0.3620(6) 0.1273(6) 0.3153(5) 0.081(4) Uani 0.750(12) 1 d D U P F 1
H107 H 0.3703 0.1295 0.3470 0.097 Uiso 0.750(12) 1 calc R U P F 1
H108 H 0.3385 0.1622 0.3062 0.097 Uiso 0.750(12) 1 calc R U P F 1
C94 C 0.3287(4) 0.0722(4) 0.3044(3) 0.064(2) Uani 0.750(12) 1 d D U P F 1
H109 H 0.3154 0.0729 0.2734 0.077 Uiso 0.750(12) 1 calc R U P F 1
H110 H 0.3539 0.0373 0.3095 0.077 Uiso 0.750(12) 1 calc R U P F 1
C95 C 0.2786(4) 0.0652(4) 0.3300(3) 0.082(3) Uani 0.750(12) 1 d D U P F 1
F43 F 0.2487(3) 0.0173(3) 0.3186(2) 0.092(2) Uani 0.750(12) 1 d D U P F 1
F44 F 0.24264(18) 0.1117(2) 0.3259(2) 0.094(2) Uani 0.750(12) 1 d D U P F 1
F45 F 0.2942(3) 0.0618(3) 0.37227(18) 0.103(2) Uani 0.750(12) 1 d D U P F 1
O16 O 0.3969(10) 0.133(2) 0.2416(8) 0.050(6) Uani 0.250(12) 1 d D U P F 2
C96 C 0.4222(12) 0.1409(15) 0.2851(9) 0.051(7) Uani 0.250(12) 1 d D U P F 2
H111 H 0.4384 0.1812 0.2890 0.061 Uiso 0.250(12) 1 calc R U P F 2
H112 H 0.4527 0.1114 0.2920 0.061 Uiso 0.250(12) 1 calc R U P F 2
C97 C 0.3742(13) 0.1319(13) 0.3137(9) 0.045(6) Uani 0.250(12) 1 d D U P F 2
H113 H 0.3895 0.1296 0.3443 0.054 Uiso 0.250(12) 1 calc R U P F 2
H114 H 0.3473 0.1656 0.3104 0.054 Uiso 0.250(12) 1 calc R U P F 2
C98 C 0.3448(8) 0.0750(10) 0.3002(10) 0.064(6) Uani 0.250(12) 1 d D U P F 2
H115 H 0.3448 0.0700 0.2686 0.076 Uiso 0.250(12) 1 calc R U P F 2
H116 H 0.3656 0.0411 0.3143 0.076 Uiso 0.250(12) 1 calc R U P F 2
C99 C 0.2860(7) 0.0751(7) 0.3120(7) 0.073(6) Uani 0.250(12) 1 d D U P F 2
F46 F 0.2553(6) 0.1172(5) 0.2910(7) 0.088(6) Uani 0.250(12) 1 d D U P F 2
F47 F 0.2801(7) 0.0855(7) 0.3537(7) 0.086(5) Uani 0.250(12) 1 d D U P F 2
F48 F 0.2585(8) 0.0232(6) 0.3021(7) 0.075(5) Uani 0.250(12) 1 d D U P F 2
C100 C -0.0808(3) 0.5459(4) 0.2488(3) 0.065(2) Uani 0.652(2) 1 d D U P G -1
H117 H -0.0940 0.5325 0.2194 0.078 Uiso 0.652(2) 1 calc R U P G -1
H118 H -0.1076 0.5304 0.2688 0.078 Uiso 0.652(2) 1 calc R U P G -1
C101 C -0.0717(4) 0.8046(4) 0.2592(3) 0.072(3) Uani 0.652(2) 1 d D U P G -1
H119 H -0.0822 0.8219 0.2304 0.086 Uiso 0.652(2) 1 calc R U P G -1
H120 H -0.0997 0.8186 0.2788 0.086 Uiso 0.652(2) 1 calc R U P G -1
C102 C 0.1539(5) 0.8921(5) 0.3214(4) 0.082(3) Uani 0.652(2) 1 d D U P G -1
H121 H 0.1532 0.9141 0.3489 0.098 Uiso 0.652(2) 1 calc R U P G -1
H122 H 0.1693 0.9187 0.3000 0.098 Uiso 0.652(2) 1 calc R U P G -1
C103 C 0.2842(5) 0.6721(5) 0.3463(4) 0.069(3) Uani 0.652(2) 1 d D U P G -1
H123 H 0.3175 0.6739 0.3292 0.083 Uiso 0.652(2) 1 calc R U P G -1
H124 H 0.2984 0.6674 0.3770 0.083 Uiso 0.652(2) 1 calc R U P G -1
C104 C 0.1497(3) 0.4610(3) 0.2968(3) 0.062(2) Uani 0.652(2) 1 d D U P G -1
H125 H 0.1658 0.4400 0.2728 0.075 Uiso 0.652(2) 1 calc R U P G -1
H126 H 0.1503 0.4333 0.3216 0.075 Uiso 0.652(2) 1 calc R U P G -1
C105 C -0.0811(4) 0.6120(4) 0.2502(3) 0.061(2) Uani 0.652(2) 1 d D U P G -1
C106 C -0.0730(5) 0.6470(5) 0.2147(3) 0.065(3) Uani 0.652(2) 1 d D U P G -1
C107 C -0.0700(5) 0.7079(5) 0.2181(3) 0.069(3) Uani 0.652(2) 1 d D U P G -1
H127 H -0.0638 0.7304 0.1931 0.082 Uiso 0.652(2) 1 calc R U P G -1
C108 C -0.0755(5) 0.7374(4) 0.2559(3) 0.060(3) Uani 0.652(2) 1 d D U P G -1
C109 C -0.0855(4) 0.7029(4) 0.2925(3) 0.063(2) Uani 0.652(2) 1 d D U P G -1
C110 C -0.0884(4) 0.6416(4) 0.2885(4) 0.063(3) Uani 0.652(2) 1 d D U P G -1
H128 H -0.0957 0.6188 0.3130 0.075 Uiso 0.652(2) 1 calc R U P G -1
C111 C -0.0136(5) 0.8272(5) 0.2756(4) 0.067(3) Uani 0.652(2) 1 d D U P G -1
C112 C 0.0291(5) 0.8353(6) 0.2478(4) 0.066(3) Uani 0.652(2) 1 d D U P G -1
C113 C 0.0808(6) 0.8583(7) 0.2629(4) 0.071(3) Uani 0.652(2) 1 d D U P G -1
H129 H 0.1086 0.8646 0.2431 0.086 Uiso 0.652(2) 1 calc R U P G -1
C114 C 0.0939(5) 0.8727(6) 0.3054(4) 0.068(3) Uani 0.652(2) 1 d D U P G -1
C115 C 0.0515(5) 0.8648(6) 0.3332(4) 0.079(3) Uani 0.652(2) 1 d D U P G -1
C116 C -0.0013(5) 0.8429(6) 0.3185(4) 0.072(3) Uani 0.652(2) 1 d D U P G -1
H130 H -0.0296 0.8386 0.3380 0.086 Uiso 0.652(2) 1 calc R U P G -1
C117 C 0.1919(5) 0.8372(5) 0.3284(4) 0.067(3) Uani 0.652(2) 1 d D U P G -1
C118 C 0.2206(7) 0.8139(6) 0.2961(4) 0.071(3) Uani 0.652(2) 1 d D U P G -1
C119 C 0.2517(7) 0.7619(6) 0.3027(4) 0.067(3) Uani 0.652(2) 1 d D U P G -1
H131 H 0.2731 0.7476 0.2804 0.080 Uiso 0.652(2) 1 calc R U P G -1
C120 C 0.2523(6) 0.7303(5) 0.3411(4) 0.067(3) Uani 0.652(2) 1 d D U P G -1
C121 C 0.2219(7) 0.7543(6) 0.3739(4) 0.073(3) Uani 0.652(2) 1 d D U P G -1
C122 C 0.1930(6) 0.8085(6) 0.3673(4) 0.072(3) Uani 0.652(2) 1 d D U P G -1
H132 H 0.1739 0.8253 0.3900 0.087 Uiso 0.652(2) 1 calc R U P G -1
C123 C 0.2493(6) 0.6181(5) 0.3325(4) 0.060(3) Uani 0.652(2) 1 d D U P G -1
C124 C 0.2418(5) 0.5981(5) 0.2902(3) 0.057(3) Uani 0.652(2) 1 d D U P G -1
C125 C 0.2115(4) 0.5477(5) 0.2785(3) 0.057(2) Uani 0.652(2) 1 d D U P G -1
H133 H 0.2079 0.5350 0.2493 0.068 Uiso 0.652(2) 1 calc R U P G -1
C126 C 0.1861(4) 0.5152(5) 0.3095(3) 0.057(3) Uani 0.652(2) 1 d D U P G -1
C127 C 0.1924(6) 0.5351(6) 0.3517(4) 0.072(3) Uani 0.652(2) 1 d D U P G -1
C128 C 0.2235(6) 0.5856(6) 0.3637(3) 0.063(3) Uani 0.652(2) 1 d D U P G -1
H134 H 0.2272 0.5981 0.3930 0.076 Uiso 0.652(2) 1 calc R U P G -1
C129 C 0.0891(3) 0.4789(3) 0.2832(3) 0.0550(19) Uani 0.652(2) 1 d D U P G -1
C130 C 0.0707(5) 0.4939(6) 0.2412(3) 0.055(2) Uani 0.652(2) 1 d D U P G -1
C131 C 0.0160(3) 0.5138(4) 0.2305(3) 0.0540(19) Uani 0.652(2) 1 d D U P G -1
H135 H 0.0043 0.5228 0.2012 0.065 Uiso 0.652(2) 1 calc R U P G -1
C132 C -0.0223(4) 0.5209(4) 0.2613(3) 0.053(2) Uani 0.652(2) 1 d D U P G -1
C133 C -0.0032(4) 0.5053(4) 0.3031(3) 0.0558(19) Uani 0.652(2) 1 d D U P G -1
C134 C 0.0506(4) 0.4849(4) 0.3141(3) 0.054(2) Uani 0.652(2) 1 d D U P G -1
H136 H 0.0618 0.4748 0.3432 0.065 Uiso 0.652(2) 1 calc R U P G -1
C135 C -0.0946(6) 0.5658(6) 0.2639(6) 0.068(4) Uani 0.348(2) 1 d D U P G -2
H137 H -0.1095 0.5527 0.2347 0.082 Uiso 0.348(2) 1 calc R U P G -2
H138 H -0.1229 0.5554 0.2842 0.082 Uiso 0.348(2) 1 calc R U P G -2
C136 C -0.0630(7) 0.8228(6) 0.2746(6) 0.059(4) Uani 0.348(2) 1 d D U P G -2
H139 H -0.0743 0.8414 0.2463 0.071 Uiso 0.348(2) 1 calc R U P G -2
H140 H -0.0887 0.8382 0.2954 0.071 Uiso 0.348(2) 1 calc R U P G -2
C137 C 0.1717(6) 0.8831(8) 0.3335(7) 0.066(5) Uani 0.348(2) 1 d D U P G -2
H141 H 0.1738 0.9038 0.3616 0.079 Uiso 0.348(2) 1 calc R U P G -2
H142 H 0.1889 0.9092 0.3126 0.079 Uiso 0.348(2) 1 calc R U P G -2
C138 C 0.2866(9) 0.6544(7) 0.3530(7) 0.053(4) Uani 0.348(2) 1 d D U P G -2
H143 H 0.3039 0.6499 0.3829 0.063 Uiso 0.348(2) 1 calc R U P G -2
H144 H 0.3173 0.6517 0.3335 0.063 Uiso 0.348(2) 1 calc R U P G -2
C139 C 0.1267(6) 0.4605(6) 0.3138(5) 0.063(4) Uani 0.348(2) 1 d D U P G -2
H145 H 0.1399 0.4348 0.2909 0.076 Uiso 0.348(2) 1 calc R U P G -2
H146 H 0.1249 0.4359 0.3400 0.076 Uiso 0.348(2) 1 calc R U P G -2
C140 C -0.0860(9) 0.6312(6) 0.2639(5) 0.054(5) Uani 0.348(2) 1 d D U P G -2
C141 C -0.0760(10) 0.6659(7) 0.2286(5) 0.062(5) Uani 0.348(2) 1 d D U P G -2
C142 C -0.0685(11) 0.7265(7) 0.2322(6) 0.060(5) Uani 0.348(2) 1 d D U P G -2
H147 H -0.0612 0.7485 0.2073 0.073 Uiso 0.348(2) 1 calc R U P G -2
C143 C -0.0711(8) 0.7560(7) 0.2705(6) 0.056(4) Uani 0.348(2) 1 d D U P G -2
C144 C -0.0825(9) 0.7225(7) 0.3070(5) 0.055(4) Uani 0.348(2) 1 d D U P G -2
C145 C -0.0915(9) 0.6616(7) 0.3027(6) 0.059(4) Uani 0.348(2) 1 d D U P G -2
H148 H -0.1017 0.6397 0.3269 0.071 Uiso 0.348(2) 1 calc R U P G -2
C146 C -0.0029(7) 0.8417(9) 0.2891(6) 0.056(5) Uani 0.348(2) 1 d D U P G -2
C147 C 0.0381(7) 0.8493(9) 0.2591(6) 0.053(4) Uani 0.348(2) 1 d D U P G -2
C148 C 0.0929(8) 0.8652(12) 0.2748(6) 0.057(5) Uani 0.348(2) 1 d D U P G -2
H149 H 0.1202 0.8718 0.2547 0.068 Uiso 0.348(2) 1 calc R U P G -2
C149 C 0.1096(7) 0.8718(11) 0.3179(6) 0.059(5) Uani 0.348(2) 1 d D U P G -2
C150 C 0.0694(7) 0.8635(11) 0.3465(5) 0.062(5) Uani 0.348(2) 1 d D U P G -2
C151 C 0.0135(7) 0.8492(11) 0.3329(6) 0.062(5) Uani 0.348(2) 1 d D U P G -2
H150 H -0.0136 0.8446 0.3535 0.074 Uiso 0.348(2) 1 calc R U P G -2
C152 C 0.2052(9) 0.8248(10) 0.3382(7) 0.061(5) Uani 0.348(2) 1 d D U P G -2
C153 C 0.2316(11) 0.8015(10) 0.3043(7) 0.056(5) Uani 0.348(2) 1 d D U P G -2
C154 C 0.2576(12) 0.7459(10) 0.3097(7) 0.056(5) Uani 0.348(2) 1 d D U P G -2
H151 H 0.2749 0.7291 0.2862 0.067 Uiso 0.348(2) 1 calc R U P G -2
C155 C 0.2592(11) 0.7145(8) 0.3480(7) 0.051(4) Uani 0.348(2) 1 d D U P G -2
C156 C 0.2308(11) 0.7386(9) 0.3813(7) 0.055(4) Uani 0.348(2) 1 d D U P G -2
C157 C 0.2052(9) 0.7946(9) 0.3769(7) 0.059(5) Uani 0.348(2) 1 d D U P G -2
H152 H 0.1879 0.8118 0.4003 0.070 Uiso 0.348(2) 1 calc R U P G -2
C158 C 0.2450(11) 0.6040(8) 0.3429(6) 0.050(5) Uani 0.348(2) 1 d D U P G -2
C159 C 0.2349(11) 0.5834(8) 0.3007(6) 0.056(5) Uani 0.348(2) 1 d D U P G -2
C160 C 0.1985(8) 0.5362(8) 0.2911(5) 0.052(5) Uani 0.348(2) 1 d D U P G -2
H153 H 0.1933 0.5212 0.2625 0.062 Uiso 0.348(2) 1 calc R U P G -2
C161 C 0.1695(7) 0.5107(7) 0.3234(5) 0.053(4) Uani 0.348(2) 1 d D U P G -2
C162 C 0.1811(9) 0.5309(9) 0.3651(5) 0.050(4) Uani 0.348(2) 1 d D U P G -2
C163 C 0.2176(13) 0.5778(11) 0.3764(7) 0.063(5) Uani 0.348(2) 1 d D U P G -2
H154 H 0.2238 0.5914 0.4052 0.076 Uiso 0.348(2) 1 calc R U P G -2
C164 C 0.0681(7) 0.4835(9) 0.2996(5) 0.054(5) Uani 0.348(2) 1 d D U P G -2
C165 C 0.0504(6) 0.4996(7) 0.2575(5) 0.064(4) Uani 0.348(2) 1 d D U P G -2
C166 C -0.0030(7) 0.5220(9) 0.2459(6) 0.058(5) Uani 0.348(2) 1 d D U P G -2
H155 H -0.0147 0.5291 0.2164 0.070 Uiso 0.348(2) 1 calc R U P G -2
C167 C -0.0397(7) 0.5344(7) 0.2769(5) 0.066(4) Uani 0.348(2) 1 d D U P G -2
C168 C -0.0215(7) 0.5189(9) 0.3186(5) 0.061(4) Uani 0.348(2) 1 d D U P G -2
C169 C 0.0308(6) 0.4966(7) 0.3302(5) 0.061(4) Uani 0.348(2) 1 d D U P G -2
H156 H 0.0422 0.4898 0.3598 0.073 Uiso 0.348(2) 1 calc R U P G -2
O17 O -0.0650(5) 0.6151(4) 0.1782(3) 0.082(2) Uani 0.652(2) 1 d D U P G -1
C170 C -0.0746(6) 0.6463(5) 0.1380(3) 0.099(4) Uani 0.652(2) 1 d D U P G -1
H157 H -0.0530 0.6840 0.1392 0.119 Uiso 0.652(2) 1 calc R U P G -1
H158 H -0.1154 0.6555 0.1319 0.119 Uiso 0.652(2) 1 calc R U P G -1
C171 C -0.0547(8) 0.6062(6) 0.1030(4) 0.139(5) Uani 0.652(2) 1 d D U P G -1
H159 H -0.0621 0.6263 0.0749 0.167 Uiso 0.652(2) 1 calc R U P G -1
H160 H -0.0131 0.6005 0.1084 0.167 Uiso 0.652(2) 1 calc R U P G -1
C172 C -0.0815(7) 0.5489(5) 0.1005(4) 0.131(4) Uani 0.652(2) 1 d D U P G -1
H161 H -0.1230 0.5550 0.0956 0.157 Uiso 0.652(2) 1 calc R U P G -1
H162 H -0.0739 0.5291 0.1288 0.157 Uiso 0.652(2) 1 calc R U P G -1
C173 C -0.0640(4) 0.5081(5) 0.0668(3) 0.095(3) Uani 0.652(2) 1 d D U P G -1
F49 F -0.0986(3) 0.4623(3) 0.0627(2) 0.129(2) Uani 0.652(2) 1 d D U P G -1
F50 F -0.0138(3) 0.4855(4) 0.0764(3) 0.127(3) Uani 0.652(2) 1 d D U P G -1
F51 F -0.0651(4) 0.5312(4) 0.0275(2) 0.118(3) Uani 0.652(2) 1 d D U P G -1
O18 O -0.0729(12) 0.6345(8) 0.1908(5) 0.093(6) Uani 0.348(2) 1 d D U P G -2
C174 C -0.0616(14) 0.6670(9) 0.1528(6) 0.122(9) Uani 0.348(2) 1 d D U P G -2
H163 H -0.0301 0.6954 0.1596 0.147 Uiso 0.348(2) 1 calc R U P G -2
H164 H -0.0957 0.6895 0.1417 0.147 Uiso 0.348(2) 1 calc R U P G -2
C175 C -0.0457(9) 0.6229(11) 0.1198(7) 0.114(7) Uani 0.348(2) 1 d D U P G -2
H165 H -0.0337 0.6442 0.0943 0.137 Uiso 0.348(2) 1 calc R U P G -2
H166 H -0.0133 0.5985 0.1320 0.137 Uiso 0.348(2) 1 calc R U P G -2
C176 C -0.0942(7) 0.5840(8) 0.1065(6) 0.097(5) Uani 0.348(2) 1 d D U P G -2
H167 H -0.1242 0.6082 0.0907 0.117 Uiso 0.348(2) 1 calc R U P G -2
H168 H -0.1098 0.5682 0.1326 0.117 Uiso 0.348(2) 1 calc R U P G -2
C177 C -0.0805(8) 0.5336(8) 0.0789(6) 0.116(7) Uani 0.348(2) 1 d D U P G -2
F52 F -0.1248(6) 0.4980(7) 0.0710(5) 0.142(5) Uani 0.348(2) 1 d D U P G -2
F53 F -0.0371(8) 0.4975(9) 0.0903(7) 0.160(7) Uani 0.348(2) 1 d D U P G -2
F54 F -0.0691(10) 0.5565(7) 0.0405(5) 0.147(6) Uani 0.348(2) 1 d D U P G -2
O19 O -0.0893(4) 0.7342(4) 0.3302(3) 0.069(2) Uani 0.652(2) 1 d D U P G -1
C178 C -0.1076(5) 0.7029(4) 0.3668(3) 0.070(3) Uani 0.652(2) 1 d D U P G -1
H169 H -0.0828 0.6682 0.3738 0.085 Uiso 0.652(2) 1 calc R U P G -1
H170 H -0.1471 0.6887 0.3606 0.085 Uiso 0.652(2) 1 calc R U P G -1
C179 C -0.1039(5) 0.7462(5) 0.4039(3) 0.070(3) Uani 0.652(2) 1 d D U P G -1
H171 H -0.0634 0.7540 0.4132 0.084 Uiso 0.652(2) 1 calc R U P G -1
H172 H -0.1215 0.7843 0.3941 0.084 Uiso 0.652(2) 1 calc R U P G -1
C180 C -0.1331(5) 0.7233(5) 0.4417(3) 0.087(3) Uani 0.652(2) 1 d D U P G -1
H173 H -0.1733 0.7148 0.4320 0.104 Uiso 0.652(2) 1 calc R U P G -1
H174 H -0.1150 0.6854 0.4515 0.104 Uiso 0.652(2) 1 calc R U P G -1
C181 C -0.1312(5) 0.7647(6) 0.4786(3) 0.099(4) Uani 0.652(2) 1 d D U P G -1
F55 F -0.1591(5) 0.7448(5) 0.5108(3) 0.127(4) Uani 0.652(2) 1 d D U P G -1
F56 F -0.0774(4) 0.7744(5) 0.4954(3) 0.140(4) Uani 0.652(2) 1 d D U P G -1
F57 F -0.1532(5) 0.8186(5) 0.4675(3) 0.106(3) Uani 0.652(2) 1 d D U P G -1
O20 O -0.0849(9) 0.7543(6) 0.3452(5) 0.068(4) Uani 0.348(2) 1 d D U P G -2
C182 C -0.1057(10) 0.7248(8) 0.3812(5) 0.067(6) Uani 0.348(2) 1 d D U P G -2
H175 H -0.0831 0.6886 0.3882 0.080 Uiso 0.348(2) 1 calc R U P G -2
H176 H -0.1458 0.7129 0.3741 0.080 Uiso 0.348(2) 1 calc R U P G -2
C183 C -0.1016(11) 0.7661(9) 0.4193(6) 0.083(6) Uani 0.348(2) 1 d D U P G -2
H177 H -0.0612 0.7718 0.4297 0.099 Uiso 0.348(2) 1 calc R U P G -2
H178 H -0.1175 0.8053 0.4103 0.099 Uiso 0.348(2) 1 calc R U P G -2
C184 C -0.1332(10) 0.7420(9) 0.4554(6) 0.086(6) Uani 0.348(2) 1 d D U P G -2
H179 H -0.1728 0.7333 0.4442 0.103 Uiso 0.348(2) 1 calc R U P G -2
H180 H -0.1154 0.7042 0.4657 0.103 Uiso 0.348(2) 1 calc R U P G -2
C185 C -0.1336(8) 0.7836(8) 0.4922(5) 0.087(6) Uani 0.348(2) 1 d D U P G -2
F58 F -0.1600(10) 0.7626(9) 0.5242(6) 0.113(5) Uani 0.348(2) 1 d D U P G -2
F59 F -0.0811(7) 0.7976(7) 0.5084(6) 0.099(4) Uani 0.348(2) 1 d D U P G -2
F60 F -0.1581(10) 0.8359(8) 0.4797(6) 0.106(5) Uani 0.348(2) 1 d D U P G -2
O21 O 0.0130(5) 0.8252(9) 0.2051(3) 0.095(4) Uani 0.652(2) 1 d D U P G -1
C186 C 0.0519(5) 0.8478(4) 0.1755(4) 0.108(4) Uani 0.652(2) 1 d D U P G -1
H181 H 0.0696 0.8847 0.1875 0.130 Uiso 0.652(2) 1 calc R U P G -1
H182 H 0.0302 0.8578 0.1478 0.130 Uiso 0.652(2) 1 calc R U P G -1
C187 C 0.0977(4) 0.8043(4) 0.1672(4) 0.106(3) Uani 0.652(2) 1 d D U P G -1
H183 H 0.1233 0.8234 0.1479 0.127 Uiso 0.652(2) 1 calc R U P G -1
H184 H 0.1202 0.7964 0.1949 0.127 Uiso 0.652(2) 1 calc R U P G -1
C188 C 0.0797(5) 0.7473(4) 0.1483(4) 0.128(4) Uani 0.652(2) 1 d D U P G -1
H185 H 0.0547 0.7544 0.1216 0.153 Uiso 0.652(2) 1 calc R U P G -1
H186 H 0.0573 0.7257 0.1687 0.153 Uiso 0.652(2) 1 calc R U P G -1
C189 C 0.1290(5) 0.7094(5) 0.1379(4) 0.119(4) Uani 0.652(2) 1 d D U P G -1
F61 F 0.1661(3) 0.7013(3) 0.1721(3) 0.132(3) Uani 0.652(2) 1 d D U P G -1
F62 F 0.1092(5) 0.6553(4) 0.1281(4) 0.163(4) Uani 0.652(2) 1 d D U P G -1
F63 F 0.1608(4) 0.7260(5) 0.1064(3) 0.163(4) Uani 0.652(2) 1 d D U P G -1
O22 O 0.0251(10) 0.8252(15) 0.2168(6) 0.089(6) Uani 0.348(2) 1 d D U P G -2
C190 C 0.0590(9) 0.8159(14) 0.1808(7) 0.127(8) Uani 0.348(2) 1 d D U P G -2
H187 H 0.0964 0.8013 0.1932 0.152 Uiso 0.348(2) 1 calc R U P G -2
H188 H 0.0656 0.8557 0.1686 0.152 Uiso 0.348(2) 1 calc R U P G -2
C191 C 0.0413(9) 0.7763(11) 0.1433(7) 0.148(8) Uani 0.348(2) 1 d D U P G -2
H189 H 0.0316 0.7368 0.1545 0.178 Uiso 0.348(2) 1 calc R U P G -2
H190 H 0.0065 0.7928 0.1278 0.178 Uiso 0.348(2) 1 calc R U P G -2
C192 C 0.0850(11) 0.7682(12) 0.1117(7) 0.200(9) Uani 0.348(2) 1 d D U P G -2
H191 H 0.0654 0.7609 0.0828 0.240 Uiso 0.348(2) 1 calc R U P G -2
H192 H 0.1070 0.8054 0.1103 0.240 Uiso 0.348(2) 1 calc R U P G -2
C193 C 0.1246(9) 0.7187(10) 0.1229(7) 0.205(12) Uani 0.348(2) 1 d D U P G -2
F64 F 0.1645(9) 0.7352(9) 0.1540(7) 0.193(8) Uani 0.348(2) 1 d D U P G -2
F65 F 0.1494(11) 0.6991(10) 0.0890(7) 0.215(10) Uani 0.348(2) 1 d D U P G -2
F66 F 0.1019(13) 0.6697(11) 0.1413(10) 0.218(11) Uani 0.348(2) 1 d D U P G -2
O23 O 0.0657(4) 0.8799(6) 0.3757(3) 0.104(3) Uani 0.652(2) 1 d D U P G -1
C194 C 0.0335(8) 0.8703(13) 0.4117(4) 0.180(10) Uani 0.652(2) 1 d D U P G -1
H193 H 0.0156 0.8306 0.4088 0.216 Uiso 0.652(2) 1 calc R U P G -1
H194 H 0.0025 0.9000 0.4106 0.216 Uiso 0.652(2) 1 calc R U P G -1
C195 C 0.0677(6) 0.8742(6) 0.4568(4) 0.150(5) Uani 0.652(2) 1 d D U P G -1
H195 H 0.0993 0.8451 0.4591 0.180 Uiso 0.652(2) 1 calc R U P G -1
H196 H 0.0834 0.9145 0.4621 0.180 Uiso 0.652(2) 1 calc R U P G -1
C196 C 0.0252(7) 0.8599(8) 0.4872(4) 0.187(6) Uani 0.652(2) 1 d D U P G -1
H197 H -0.0080 0.8863 0.4813 0.224 Uiso 0.652(2) 1 calc R U P G -1
H198 H 0.0121 0.8186 0.4821 0.224 Uiso 0.652(2) 1 calc R U P G -1
C197 C 0.0461(7) 0.8660(7) 0.5320(4) 0.161(6) Uani 0.652(2) 1 d D U P G -1
F67 F 0.0106(7) 0.8579(7) 0.5619(4) 0.202(6) Uani 0.652(2) 1 d D U P G -1
F68 F 0.0952(6) 0.8431(8) 0.5462(4) 0.255(8) Uani 0.652(2) 1 d D U P G -1
F69 F 0.0510(7) 0.9257(6) 0.5345(5) 0.302(6) Uani 0.652(2) 1 d D U P G -1
O24 O 0.0884(6) 0.8722(10) 0.3888(4) 0.078(4) Uani 0.348(2) 1 d D U P G -2
C198 C 0.0413(9) 0.8716(12) 0.4144(6) 0.093(7) Uani 0.348(2) 1 d D U P G -2
H199 H 0.0348 0.8310 0.4252 0.112 Uiso 0.348(2) 1 calc R U P G -2
H200 H 0.0064 0.8850 0.3973 0.112 Uiso 0.348(2) 1 calc R U P G -2
C199 C 0.0563(13) 0.9135(10) 0.4514(6) 0.149(9) Uani 0.348(2) 1 d D U P G -2
H201 H 0.0979 0.9114 0.4588 0.179 Uiso 0.348(2) 1 calc R U P G -2
H202 H 0.0474 0.9543 0.4414 0.179 Uiso 0.348(2) 1 calc R U P G -2
C200 C 0.0287(8) 0.9036(7) 0.4907(5) 0.104(5) Uani 0.348(2) 1 d D U P G -2
H203 H -0.0124 0.8982 0.4824 0.125 Uiso 0.348(2) 1 calc R U P G -2
H204 H 0.0328 0.9404 0.5081 0.125 Uiso 0.348(2) 1 calc R U P G -2
C201 C 0.0473(8) 0.8543(7) 0.5187(6) 0.138(8) Uani 0.348(2) 1 d D U P G -2
F70 F 0.0432(5) 0.8008(5) 0.5009(5) 0.148(4) Uani 0.348(2) 1 d D U P G -2
F71 F 0.0165(8) 0.8492(9) 0.5531(6) 0.133(5) Uani 0.348(2) 1 d D U P G -2
F72 F 0.1028(7) 0.8615(8) 0.5335(7) 0.159(7) Uani 0.348(2) 1 d D U P G -2
O25 O 0.2183(7) 0.8436(7) 0.2569(4) 0.080(3) Uani 0.652(2) 1 d D U P G -1
C202 C 0.2539(10) 0.8252(8) 0.2248(6) 0.096(5) Uani 0.652(2) 1 d D U P G -1
H205 H 0.2415 0.7860 0.2130 0.115 Uiso 0.652(2) 1 calc R U P G -1
H206 H 0.2937 0.8218 0.2373 0.115 Uiso 0.652(2) 1 calc R U P G -1
C203 C 0.2489(10) 0.8726(6) 0.1891(5) 0.109(6) Uani 0.652(2) 1 d D U P G -1
H207 H 0.2767 0.8643 0.1679 0.130 Uiso 0.652(2) 1 calc R U P G -1
H208 H 0.2103 0.8716 0.1739 0.130 Uiso 0.652(2) 1 calc R U P G -1
C204 C 0.2602(7) 0.9327(6) 0.2088(4) 0.094(4) Uani 0.652(2) 1 d D U P G -1
H209 H 0.2311 0.9416 0.2289 0.113 Uiso 0.652(2) 1 calc R U P G -1
H210 H 0.2978 0.9326 0.2256 0.113 Uiso 0.652(2) 1 calc R U P G -1
C205 C 0.2592(5) 0.9792(6) 0.1753(4) 0.096(4) Uani 0.652(2) 1 d D U P G -1
F73 F 0.2692(4) 1.0322(4) 0.1926(4) 0.097(2) Uani 0.652(2) 1 d D U P G -1
F74 F 0.2103(5) 0.9826(7) 0.1499(5) 0.107(4) Uani 0.652(2) 1 d D U P G -1
F75 F 0.2991(3) 0.9703(4) 0.1475(3) 0.106(2) Uani 0.652(2) 1 d D U P G -1
O26 O 0.2281(16) 0.8364(16) 0.2669(8) 0.079(6) Uani 0.348(2) 1 d D U P G -2
C206 C 0.2609(16) 0.8176(13) 0.2329(11) 0.076(7) Uani 0.348(2) 1 d D U P G -2
H211 H 0.2505 0.7764 0.2243 0.091 Uiso 0.348(2) 1 calc R U P G -2
H212 H 0.3018 0.8184 0.2429 0.091 Uiso 0.348(2) 1 calc R U P G -2
C207 C 0.2494(12) 0.8592(10) 0.1943(8) 0.070(6) Uani 0.348(2) 1 d D U P G -2
H213 H 0.2678 0.8432 0.1694 0.085 Uiso 0.348(2) 1 calc R U P G -2
H214 H 0.2080 0.8612 0.1862 0.085 Uiso 0.348(2) 1 calc R U P G -2
C208 C 0.2713(12) 0.9197(10) 0.2046(8) 0.092(7) Uani 0.348(2) 1 d D U P G -2
H215 H 0.2555 0.9332 0.2313 0.111 Uiso 0.348(2) 1 calc R U P G -2
H216 H 0.3131 0.9172 0.2108 0.111 Uiso 0.348(2) 1 calc R U P G -2
C209 C 0.2588(8) 0.9649(9) 0.1713(7) 0.094(7) Uani 0.348(2) 1 d D U P G -2
F76 F 0.2785(9) 1.0179(9) 0.1831(8) 0.122(6) Uani 0.348(2) 1 d D U P G -2
F77 F 0.2032(7) 0.9715(10) 0.1602(8) 0.087(5) Uani 0.348(2) 1 d D U P G -2
F78 F 0.2796(7) 0.9526(8) 0.1333(6) 0.126(6) Uani 0.348(2) 1 d D U P G -2
O27 O 0.2237(6) 0.7212(5) 0.4118(4) 0.076(3) Uani 0.652(2) 1 d D U P G -1
C210 C 0.1947(11) 0.7438(7) 0.4473(5) 0.084(4) Uani 0.652(2) 1 d D U P G -1
H217 H 0.1541 0.7507 0.4380 0.100 Uiso 0.652(2) 1 calc R U P G -1
H218 H 0.2118 0.7819 0.4576 0.100 Uiso 0.652(2) 1 calc R U P G -1
C211 C 0.2005(5) 0.6979(5) 0.4833(4) 0.078(3) Uani 0.652(2) 1 d D U P G -1
H219 H 0.2412 0.6906 0.4922 0.093 Uiso 0.652(2) 1 calc R U P G -1
H220 H 0.1830 0.6600 0.4730 0.093 Uiso 0.652(2) 1 calc R U P G -1
C212 C 0.1705(4) 0.7217(4) 0.5217(3) 0.074(2) Uani 0.652(2) 1 d D U P G -1
H221 H 0.1893 0.7590 0.5319 0.089 Uiso 0.652(2) 1 calc R U P G -1
H222 H 0.1307 0.7312 0.5117 0.089 Uiso 0.652(2) 1 calc R U P G -1
C213 C 0.1709(4) 0.6811(4) 0.5572(3) 0.088(3) Uani 0.652(2) 1 d D U P G -1
F79 F 0.1476(4) 0.7038(4) 0.5909(2) 0.113(2) Uani 0.652(2) 1 d D U P G -1
F80 F 0.1453(4) 0.6285(3) 0.5483(2) 0.100(2) Uani 0.652(2) 1 d D U P G -1
F81 F 0.2238(3) 0.6678(3) 0.5753(3) 0.125(3) Uani 0.652(2) 1 d D U P G -1
O28 O 0.2333(13) 0.7018(10) 0.4168(7) 0.075(5) Uani 0.348(2) 1 d D U P G -2
C214 C 0.204(2) 0.7299(14) 0.4501(10) 0.104(10) Uani 0.348(2) 1 d D U P G -2
H223 H 0.1659 0.7427 0.4386 0.125 Uiso 0.348(2) 1 calc R U P G -2
H224 H 0.2257 0.7652 0.4614 0.125 Uiso 0.348(2) 1 calc R U P G -2
C215 C 0.2004(19) 0.6846(15) 0.4854(10) 0.161(15) Uani 0.348(2) 1 d D U P G -2
H225 H 0.2388 0.6752 0.4990 0.193 Uiso 0.348(2) 1 calc R U P G -2
H226 H 0.1830 0.6475 0.4733 0.193 Uiso 0.348(2) 1 calc R U P G -2
C216 C 0.1636(16) 0.7108(12) 0.5189(9) 0.202(12) Uani 0.348(2) 1 d D U P G -2
H227 H 0.1817 0.7466 0.5326 0.242 Uiso 0.348(2) 1 calc R U P G -2
H228 H 0.1255 0.7216 0.5055 0.242 Uiso 0.348(2) 1 calc R U P G -2
C217 C 0.1599(11) 0.6627(11) 0.5508(7) 0.212(14) Uani 0.348(2) 1 d D U P G -2
F82 F 0.1397(13) 0.6799(12) 0.5864(8) 0.225(11) Uani 0.348(2) 1 d D U P G -2
F83 F 0.1327(12) 0.6158(12) 0.5343(8) 0.229(11) Uani 0.348(2) 1 d D U P G -2
F84 F 0.2144(10) 0.6439(13) 0.5611(9) 0.248(11) Uani 0.348(2) 1 d D U P G -2
O29 O 0.2692(5) 0.6319(4) 0.2605(3) 0.066(2) Uani 0.652(2) 1 d D U P G -1
C218 C 0.2657(7) 0.6112(6) 0.2169(4) 0.068(3) Uani 0.652(2) 1 d D U P G -1
H229 H 0.2256 0.6101 0.2047 0.082 Uiso 0.652(2) 1 calc R U P G -1
H230 H 0.2817 0.5707 0.2158 0.082 Uiso 0.652(2) 1 calc R U P G -1
C219 C 0.2994(6) 0.6539(5) 0.1914(4) 0.075(3) Uani 0.652(2) 1 d D U P G -1
H231 H 0.2832 0.6943 0.1931 0.090 Uiso 0.652(2) 1 calc R U P G -1
H232 H 0.3392 0.6552 0.2043 0.090 Uiso 0.652(2) 1 calc R U P G -1
C220 C 0.2984(5) 0.6354(5) 0.1446(4) 0.077(3) Uani 0.652(2) 1 d D U P G -1
H233 H 0.3121 0.5940 0.1431 0.093 Uiso 0.652(2) 1 calc R U P G -1
H234 H 0.2588 0.6366 0.1313 0.093 Uiso 0.652(2) 1 calc R U P G -1
C221 C 0.3337(5) 0.6738(5) 0.1199(4) 0.092(3) Uani 0.652(2) 1 d D U P G -1
F85 F 0.3339(4) 0.6564(5) 0.0789(3) 0.125(3) Uani 0.652(2) 1 d D U P G -1
F86 F 0.3162(6) 0.7306(4) 0.1186(4) 0.110(3) Uani 0.652(2) 1 d D U P G -1
F87 F 0.3881(4) 0.6761(4) 0.1359(4) 0.099(2) Uani 0.652(2) 1 d D U P G -1
O30 O 0.2642(10) 0.6120(7) 0.2696(5) 0.063(4) Uani 0.348(2) 1 d D U P G -2
C222 C 0.2545(13) 0.5965(13) 0.2248(6) 0.069(6) Uani 0.348(2) 1 d D U P G -2
H235 H 0.2143 0.6034 0.2145 0.082 Uiso 0.348(2) 1 calc R U P G -2
H236 H 0.2632 0.5539 0.2208 0.082 Uiso 0.348(2) 1 calc R U P G -2
C223 C 0.2926(11) 0.6344(9) 0.1996(6) 0.068(6) Uani 0.348(2) 1 d D U P G -2
H237 H 0.2849 0.6768 0.2051 0.081 Uiso 0.348(2) 1 calc R U P G -2
H238 H 0.3327 0.6264 0.2098 0.081 Uiso 0.348(2) 1 calc R U P G -2
C224 C 0.2841(11) 0.6230(11) 0.1520(6) 0.087(6) Uani 0.348(2) 1 d D U P G -2
H239 H 0.2959 0.5818 0.1464 0.104 Uiso 0.348(2) 1 calc R U P G -2
H240 H 0.2431 0.6263 0.1427 0.104 Uiso 0.348(2) 1 calc R U P G -2
C225 C 0.3155(8) 0.6637(9) 0.1262(6) 0.093(7) Uani 0.348(2) 1 d D U P G -2
F88 F 0.3049(7) 0.6563(10) 0.0835(5) 0.131(6) Uani 0.348(2) 1 d D U P G -2
F89 F 0.3035(11) 0.7215(8) 0.1316(7) 0.118(6) Uani 0.348(2) 1 d D U P G -2
F90 F 0.3725(7) 0.6572(8) 0.1332(7) 0.108(5) Uani 0.348(2) 1 d D U P G -2
O31 O 0.1660(5) 0.5018(6) 0.3818(3) 0.095(4) Uani 0.652(2) 1 d D U P G -1
C226 C 0.1648(8) 0.5187(8) 0.4258(5) 0.109(5) Uani 0.652(2) 1 d D U P G -1
H241 H 0.1307 0.5016 0.4373 0.131 Uiso 0.652(2) 1 calc R U P G -1
H242 H 0.1621 0.5625 0.4277 0.131 Uiso 0.652(2) 1 calc R U P G -1
C227 C 0.2158(8) 0.4986(7) 0.4525(5) 0.153(7) Uani 0.652(2) 1 d D U P G -1
H243 H 0.2172 0.5178 0.4811 0.183 Uiso 0.652(2) 1 calc R U P G -1
H244 H 0.2502 0.5104 0.4387 0.183 Uiso 0.652(2) 1 calc R U P G -1
C228 C 0.2148(9) 0.4332(7) 0.4577(6) 0.223(9) Uani 0.652(2) 1 d D U P G -1
H245 H 0.2165 0.4144 0.4291 0.267 Uiso 0.652(2) 1 calc R U P G -1
H246 H 0.1784 0.4215 0.4687 0.267 Uiso 0.652(2) 1 calc R U P G -1
C229 C 0.2626(8) 0.4101(7) 0.4876(6) 0.280(11) Uani 0.652(2) 1 d D U P G -1
F91 F 0.2668(7) 0.3523(4) 0.4864(4) 0.257(6) Uani 0.652(2) 1 d D U P G -1
F92 F 0.2639(10) 0.4238(8) 0.5297(5) 0.328(9) Uani 0.652(2) 1 d D U P G -1
F93 F 0.3108(7) 0.4249(7) 0.4684(6) 0.353(8) Uani 0.652(2) 1 d D U P G -1
O32 O 0.1500(7) 0.5036(8) 0.3952(5) 0.063(4) Uani 0.348(2) 1 d D U P G -2
C230 C 0.1516(12) 0.5302(13) 0.4373(6) 0.090(7) Uani 0.348(2) 1 d D U P G -2
H247 H 0.1156 0.5207 0.4498 0.108 Uiso 0.348(2) 1 calc R U P G -2
H248 H 0.1533 0.5738 0.4339 0.108 Uiso 0.348(2) 1 calc R U P G -2
C231 C 0.1994(10) 0.5115(8) 0.4684(7) 0.098(7) Uani 0.348(2) 1 d D U P G -2
H249 H 0.1942 0.5281 0.4972 0.118 Uiso 0.348(2) 1 calc R U P G -2
H250 H 0.2356 0.5271 0.4591 0.118 Uiso 0.348(2) 1 calc R U P G -2
C232 C 0.2021(10) 0.4457(8) 0.4711(6) 0.118(6) Uani 0.348(2) 1 d D U P G -2
H251 H 0.2243 0.4305 0.4479 0.141 Uiso 0.348(2) 1 calc R U P G -2
H252 H 0.1632 0.4293 0.4664 0.141 Uiso 0.348(2) 1 calc R U P G -2
C233 C 0.2289(7) 0.4248(7) 0.5138(5) 0.147(8) Uani 0.348(2) 1 d D U P G -2
F94 F 0.2292(6) 0.3668(6) 0.5156(5) 0.142(4) Uani 0.348(2) 1 d D U P G -2
F95 F 0.2091(5) 0.4479(6) 0.5480(4) 0.131(4) Uani 0.348(2) 1 d D U P G -2
F96 F 0.2851(4) 0.4391(6) 0.5172(3) 0.097(3) Uani 0.348(2) 1 d D U P G -2
O33 O 0.1110(3) 0.4855(4) 0.2116(2) 0.0671(19) Uani 0.652(2) 1 d D U P G -1
C234 C 0.0928(5) 0.4991(6) 0.1674(3) 0.074(3) Uani 0.652(2) 1 d D U P G -1
H253 H 0.0789 0.5405 0.1647 0.089 Uiso 0.652(2) 1 calc R U P G -1
H254 H 0.0620 0.4720 0.1562 0.089 Uiso 0.652(2) 1 calc R U P G -1
C235 C 0.1447(5) 0.4909(6) 0.1427(3) 0.087(3) Uani 0.652(2) 1 d D U P G -1
H255 H 0.1765 0.5148 0.1563 0.104 Uiso 0.652(2) 1 calc R U P G -1
H256 H 0.1562 0.4486 0.1437 0.104 Uiso 0.652(2) 1 calc R U P G -1
C236 C 0.1321(4) 0.5098(5) 0.0967(3) 0.080(3) Uani 0.652(2) 1 d D U P G -1
H257 H 0.1008 0.4850 0.0832 0.096 Uiso 0.652(2) 1 calc R U P G -1
H258 H 0.1189 0.5515 0.0961 0.096 Uiso 0.652(2) 1 calc R U P G -1
C237 C 0.1813(4) 0.5049(4) 0.0710(3) 0.085(3) Uani 0.652(2) 1 d D U P G -1
F97 F 0.1702(3) 0.5247(3) 0.0315(2) 0.0954(19) Uani 0.652(2) 1 d D U P G -1
F98 F 0.2288(3) 0.5300(4) 0.0893(2) 0.133(2) Uani 0.652(2) 1 d D U P G -1
F99 F 0.1958(4) 0.4479(3) 0.0672(2) 0.116(2) Uani 0.652(2) 1 d D U P G -1
O34 O 0.0897(7) 0.4880(8) 0.2274(5) 0.074(5) Uani 0.348(2) 1 d D U P G -2
C238 C 0.0778(9) 0.5034(12) 0.1830(5) 0.090(6) Uani 0.348(2) 1 d D U P G -2
H259 H 0.0683 0.5461 0.1807 0.108 Uiso 0.348(2) 1 calc R U P G -2
H260 H 0.0444 0.4806 0.1707 0.108 Uiso 0.348(2) 1 calc R U P G -2
C239 C 0.1274(9) 0.4907(12) 0.1571(5) 0.091(6) Uani 0.348(2) 1 d D U P G -2
H261 H 0.1599 0.5159 0.1680 0.109 Uiso 0.348(2) 1 calc R U P G -2
H262 H 0.1389 0.4487 0.1616 0.109 Uiso 0.348(2) 1 calc R U P G -2
C240 C 0.1150(9) 0.5016(12) 0.1102(5) 0.124(7) Uani 0.348(2) 1 d D U P G -2
H263 H 0.0910 0.4684 0.0983 0.148 Uiso 0.348(2) 1 calc R U P G -2
H264 H 0.0917 0.5381 0.1069 0.148 Uiso 0.348(2) 1 calc R U P G -2
C241 C 0.1623(9) 0.5081(9) 0.0831(6) 0.153(10) Uani 0.348(2) 1 d D U P G -2
F100 F 0.1458(8) 0.5101(9) 0.0408(5) 0.169(7) Uani 0.348(2) 1 d D U P G -2
F101 F 0.2060(9) 0.4710(10) 0.0874(6) 0.181(7) Uani 0.348(2) 1 d D U P G -2
F102 F 0.1902(9) 0.5621(7) 0.0857(5) 0.179(6) Uani 0.348(2) 1 d D U P G -2
O35 O -0.0428(3) 0.5123(3) 0.3335(2) 0.0682(18) Uani 0.442(2) 1 d D U P G -1
C242 C -0.0249(8) 0.5014(14) 0.3778(4) 0.114(9) Uani 0.442(2) 1 d D U P G -1
H265 H 0.0074 0.5274 0.3876 0.137 Uiso 0.442(2) 1 calc R U P G -1
H266 H -0.0131 0.4595 0.3821 0.137 Uiso 0.442(2) 1 calc R U P G -1
C243 C -0.0766(8) 0.5152(10) 0.4026(4) 0.094(5) Uani 0.442(2) 1 d D U P G -1
H267 H -0.0816 0.5587 0.4043 0.113 Uiso 0.442(2) 1 calc R U P G -1
H268 H -0.1111 0.4983 0.3869 0.113 Uiso 0.442(2) 1 calc R U P G -1
C244 C -0.0694(6) 0.4898(6) 0.4471(4) 0.103(4) Uani 0.442(2) 1 d D U P G -1
H269 H -0.1073 0.4867 0.4580 0.123 Uiso 0.442(2) 1 calc R U P G -1
H270 H -0.0541 0.4491 0.4453 0.123 Uiso 0.442(2) 1 calc R U P G -1
C245 C -0.0327(6) 0.5232(7) 0.4779(4) 0.118(5) Uani 0.442(2) 1 d D U P G -1
F103 F -0.0308(7) 0.5118(7) 0.5192(4) 0.175(6) Uani 0.442(2) 1 d D U P G -1
F104 F 0.0209(5) 0.5202(6) 0.4674(4) 0.145(4) Uani 0.442(2) 1 d D U P G -1
F105 F -0.0496(6) 0.5812(5) 0.4777(4) 0.171(4) Uani 0.442(2) 1 d D U P G -1
O36 O -0.0602(5) 0.5349(5) 0.3485(4) 0.078(3) Uani 0.348(2) 1 d D U P G -2
C246 C -0.0479(9) 0.5203(12) 0.3934(5) 0.106(7) Uani 0.348(2) 1 d D U P G -2
H271 H -0.0098 0.5353 0.4036 0.127 Uiso 0.348(2) 1 calc R U P G -2
H272 H -0.0479 0.4767 0.3970 0.127 Uiso 0.348(2) 1 calc R U P G -2
C247 C -0.0914(7) 0.5474(9) 0.4196(6) 0.102(6) Uani 0.348(2) 1 d D U P G -2
H273 H -0.0928 0.5906 0.4137 0.123 Uiso 0.348(2) 1 calc R U P G -2
H274 H -0.0782 0.5423 0.4504 0.123 Uiso 0.348(2) 1 calc R U P G -2
C248 C -0.1507(7) 0.5236(8) 0.4126(8) 0.147(7) Uani 0.348(2) 1 d D U P G -2
H275 H -0.1508 0.4904 0.3919 0.176 Uiso 0.348(2) 1 calc R U P G -2
H276 H -0.1612 0.5070 0.4403 0.176 Uiso 0.348(2) 1 calc R U P G -2
C249 C -0.1945(7) 0.5654(8) 0.3970(6) 0.159(8) Uani 0.348(2) 1 d D U P G -2
F106 F -0.2475(5) 0.5470(5) 0.3968(5) 0.169(5) Uani 0.348(2) 1 d D U P G -2
F107 F -0.1934(6) 0.6169(5) 0.4177(5) 0.140(4) Uani 0.348(2) 1 d D U P G -2
F108 F -0.1837(7) 0.5799(8) 0.3548(5) 0.201(6) Uani 0.348(2) 1 d D U P G -2
O37 O -0.0428(3) 0.5123(3) 0.3335(2) 0.0682(18) Uani 0.210(3) 1 d D U P G -3
C250 C -0.0246(12) 0.4898(15) 0.3752(5) 0.062(7) Uani 0.210(3) 1 d D U P G -3
H277 H 0.0061 0.5153 0.3887 0.075 Uiso 0.210(3) 1 calc R U P G -3
H278 H -0.0090 0.4493 0.3723 0.075 Uiso 0.210(3) 1 calc R U P G -3
C251 C -0.0729(16) 0.4875(13) 0.4045(9) 0.094(9) Uani 0.210(3) 1 d D U P G -3
H279 H -0.1022 0.4592 0.3923 0.113 Uiso 0.210(3) 1 calc R U P G -3
H280 H -0.0582 0.4726 0.4332 0.113 Uiso 0.210(3) 1 calc R U P G -3
C252 C -0.0994(16) 0.5464(14) 0.4094(11) 0.151(12) Uani 0.210(3) 1 d D U P G -3
H281 H -0.0690 0.5763 0.4151 0.181 Uiso 0.210(3) 1 calc R U P G -3
H282 H -0.1213 0.5571 0.3819 0.181 Uiso 0.210(3) 1 calc R U P G -3
C253 C -0.1377(10) 0.5492(10) 0.4444(8) 0.184(12) Uani 0.210(3) 1 d D U P G -3
F109 F -0.1728(10) 0.5049(9) 0.4467(8) 0.173(8) Uani 0.210(3) 1 d D U P G -3
F110 F -0.1690(12) 0.5978(10) 0.4453(9) 0.180(9) Uani 0.210(3) 1 d D U P G -3
F111 F -0.1070(11) 0.5474(14) 0.4832(8) 0.210(9) Uani 0.210(3) 1 d D U P G -3
C254 C 0.4922(8) 0.3405(6) 0.1199(4) 0.090(3) Uani 0.712(10) 1 d D U P H 1
H283 H 0.4849 0.3164 0.0938 0.135 Uiso 0.712(10) 1 calc R U P H 1
H284 H 0.4766 0.3804 0.1147 0.135 Uiso 0.712(10) 1 calc R U P H 1
H285 H 0.5332 0.3432 0.1275 0.135 Uiso 0.712(10) 1 calc R U P H 1
C255 C 0.4627(5) 0.3103(4) 0.1586(3) 0.109(3) Uani 0.712(10) 1 d D U P H 1
H286 H 0.4216 0.3066 0.1498 0.131 Uiso 0.712(10) 1 calc R U P H 1
H287 H 0.4780 0.2696 0.1626 0.131 Uiso 0.712(10) 1 calc R U P H 1
C256 C 0.4694(4) 0.3405(4) 0.2000(3) 0.081(2) Uani 0.712(10) 1 d D U P H 1
H288 H 0.4509 0.3798 0.1960 0.098 Uiso 0.712(10) 1 calc R U P H 1
H289 H 0.5105 0.3479 0.2067 0.098 Uiso 0.712(10) 1 calc R U P H 1
C257 C 0.4481(9) 0.3133(6) 0.2386(3) 0.094(4) Uani 0.712(10) 1 d D U P H 1
H290 H 0.4075 0.3038 0.2315 0.113 Uiso 0.712(10) 1 calc R U P H 1
H291 H 0.4683 0.2751 0.2438 0.113 Uiso 0.712(10) 1 calc R U P H 1
C258 C 0.4527(3) 0.3458(4) 0.2787(3) 0.088(3) Uani 0.712(10) 1 d D U P H 1
H292 H 0.4347 0.3851 0.2731 0.105 Uiso 0.712(10) 1 calc R U P H 1
H293 H 0.4935 0.3530 0.2869 0.105 Uiso 0.712(10) 1 calc R U P H 1
C259 C 0.4270(9) 0.3182(9) 0.3179(4) 0.080(4) Uani 0.712(10) 1 d D U P H 1
H294 H 0.4333 0.3450 0.3426 0.120 Uiso 0.712(10) 1 calc R U P H 1
H295 H 0.3862 0.3122 0.3110 0.120 Uiso 0.712(10) 1 calc R U P H 1
H296 H 0.4453 0.2800 0.3249 0.120 Uiso 0.712(10) 1 calc R U P H 1
C260 C 0.484(2) 0.3238(14) 0.1204(10) 0.084(5) Uani 0.288(10) 1 d D U P H 2
H297 H 0.4939 0.3560 0.1014 0.127 Uiso 0.288(10) 1 calc R U P H 2
H298 H 0.5150 0.2951 0.1240 0.127 Uiso 0.288(10) 1 calc R U P H 2
H299 H 0.4494 0.3038 0.1077 0.127 Uiso 0.288(10) 1 calc R U P H 2
C261 C 0.4722(17) 0.3502(12) 0.1660(9) 0.158(12) Uani 0.288(10) 1 d D U P H 2
H300 H 0.5070 0.3716 0.1774 0.190 Uiso 0.288(10) 1 calc R U P H 2
H301 H 0.4418 0.3802 0.1612 0.190 Uiso 0.288(10) 1 calc R U P H 2
C262 C 0.4566(15) 0.3114(12) 0.1991(8) 0.121(10) Uani 0.288(10) 1 d D U P H 2
H302 H 0.4900 0.2852 0.2057 0.145 Uiso 0.288(10) 1 calc R U P H 2
H303 H 0.4264 0.2857 0.1851 0.145 Uiso 0.288(10) 1 calc R U P H 2
C263 C 0.438(2) 0.3266(17) 0.2405(9) 0.104(11) Uani 0.288(10) 1 d D U P H 2
H304 H 0.4641 0.3582 0.2518 0.125 Uiso 0.288(10) 1 calc R U P H 2
H305 H 0.4006 0.3465 0.2335 0.125 Uiso 0.288(10) 1 calc R U P H 2
C264 C 0.4294(13) 0.2913(12) 0.2764(8) 0.136(10) Uani 0.288(10) 1 d D U P H 2
H306 H 0.4647 0.2676 0.2818 0.163 Uiso 0.288(10) 1 calc R U P H 2
H307 H 0.3992 0.2628 0.2665 0.163 Uiso 0.288(10) 1 calc R U P H 2
C265 C 0.415(2) 0.312(3) 0.3208(10) 0.102(12) Uani 0.288(10) 1 d D U P H 2
H308 H 0.4118 0.2774 0.3396 0.153 Uiso 0.288(10) 1 calc R U P H 2
H309 H 0.4449 0.3383 0.3334 0.153 Uiso 0.288(10) 1 calc R U P H 2
H310 H 0.3787 0.3333 0.3179 0.153 Uiso 0.288(10) 1 calc R U P H 2
C266 C 0.1020(9) 0.6706(8) 0.2491(4) 0.133(7) Uani 0.745(10) 1 d D U P I 1
H311 H 0.1014 0.6369 0.2291 0.199 Uiso 0.745(10) 1 calc R U P I 1
H312 H 0.0766 0.7018 0.2368 0.199 Uiso 0.745(10) 1 calc R U P I 1
H313 H 0.1408 0.6862 0.2537 0.199 Uiso 0.745(10) 1 calc R U P I 1
C267 C 0.0814(4) 0.6492(3) 0.2939(3) 0.092(3) Uani 0.745(10) 1 d D U P I 1
H314 H 0.0422 0.6334 0.2897 0.111 Uiso 0.745(10) 1 calc R U P I 1
H315 H 0.1067 0.6177 0.3067 0.111 Uiso 0.745(10) 1 calc R U P I 1
C268 C 0.0834(4) 0.7015(4) 0.3221(3) 0.095(3) Uani 0.745(10) 1 d D U P I 1
H316 H 0.1236 0.7142 0.3262 0.113 Uiso 0.745(10) 1 calc R U P I 1
H317 H 0.0625 0.7335 0.3058 0.113 Uiso 0.745(10) 1 calc R U P I 1
C269 C 0.0628(6) 0.6995(6) 0.3636(4) 0.142(4) Uani 0.745(10) 1 d D U P I 1
H318 H 0.0802 0.7337 0.3798 0.170 Uiso 0.745(10) 1 calc R U P I 1
H319 H 0.0216 0.7080 0.3591 0.170 Uiso 0.745(10) 1 calc R U P I 1
C270 C 0.0684(8) 0.6505(6) 0.3921(4) 0.167(6) Uani 0.745(10) 1 d D U P I 1
H320 H 0.1092 0.6402 0.3966 0.200 Uiso 0.745(10) 1 calc R U P I 1
H321 H 0.0486 0.6162 0.3776 0.200 Uiso 0.745(10) 1 calc R U P I 1
C271 C 0.0462(7) 0.6574(7) 0.4362(4) 0.130(5) Uani 0.745(10) 1 d D U P I 1
H322 H 0.0526 0.6206 0.4526 0.195 Uiso 0.745(10) 1 calc R U P I 1
H323 H 0.0662 0.6901 0.4517 0.195 Uiso 0.745(10) 1 calc R U P I 1
H324 H 0.0054 0.6661 0.4327 0.195 Uiso 0.745(10) 1 calc R U P I 1
C272 C 0.0992(19) 0.6542(18) 0.2471(9) 0.088(8) Uani 0.255(10) 1 d D U P I 2
H325 H 0.1191 0.6765 0.2260 0.132 Uiso 0.255(10) 1 calc R U P I 2
H326 H 0.1166 0.6150 0.2515 0.132 Uiso 0.255(10) 1 calc R U P I 2
H327 H 0.0592 0.6496 0.2364 0.132 Uiso 0.255(10) 1 calc R U P I 2
C273 C 0.1033(15) 0.6895(14) 0.2917(9) 0.139(11) Uani 0.255(10) 1 d D U P I 2
H328 H 0.1438 0.6948 0.3021 0.167 Uiso 0.255(10) 1 calc R U P I 2
H329 H 0.0863 0.7294 0.2870 0.167 Uiso 0.255(10) 1 calc R U P I 2
C274 C 0.0748(14) 0.6589(15) 0.3238(8) 0.131(10) Uani 0.255(10) 1 d D U P I 2
H330 H 0.0348 0.6586 0.3112 0.157 Uiso 0.255(10) 1 calc R U P I 2
H331 H 0.0881 0.6175 0.3210 0.157 Uiso 0.255(10) 1 calc R U P I 2
C275 C 0.0688(18) 0.6635(13) 0.3683(8) 0.124(11) Uani 0.255(10) 1 d D U P I 2
H332 H 0.1077 0.6545 0.3810 0.149 Uiso 0.255(10) 1 calc R U P I 2
H333 H 0.0465 0.6276 0.3738 0.149 Uiso 0.255(10) 1 calc R U P I 2
C276 C 0.0496(11) 0.7045(11) 0.3984(8) 0.112(8) Uani 0.255(10) 1 d D U P I 2
H334 H 0.0145 0.7232 0.3848 0.134 Uiso 0.255(10) 1 calc R U P I 2
H335 H 0.0784 0.7363 0.4026 0.134 Uiso 0.255(10) 1 calc R U P I 2
C277 C 0.0369(19) 0.6826(19) 0.4429(9) 0.126(13) Uani 0.255(10) 1 d D U P I 2
H336 H 0.0241 0.7160 0.4597 0.190 Uiso 0.255(10) 1 calc R U P I 2
H337 H 0.0071 0.6523 0.4398 0.190 Uiso 0.255(10) 1 calc R U P I 2
H338 H 0.0714 0.6655 0.4577 0.190 Uiso 0.255(10) 1 calc R U P I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 C1 C6 111.9(4) . . ?
C33 C1 H1 109.2 . . ?
C6 C1 H1 109.2 . . ?
C33 C1 H2 109.2 . . ?
C6 C1 H2 109.2 . . ?
H1 C1 H2 107.9 . . ?
C12 C2 C9 112.5(4) . . ?
C12 C2 H3 109.1 . . ?
C9 C2 H3 109.1 . . ?
C12 C2 H4 109.1 . . ?
C9 C2 H4 109.1 . . ?
H3 C2 H4 107.8 . . ?
C18 C3 C15 111.1(4) . . ?
C18 C3 H5 109.4 . . ?
C15 C3 H5 109.4 . . ?
C18 C3 H6 109.4 . . ?
C15 C3 H6 109.4 . . ?
H5 C3 H6 108.0 . . ?
C21 C4 C24 111.8(4) . . ?
C21 C4 H7 109.3 . . ?
C24 C4 H7 109.3 . . ?
C21 C4 H8 109.3 . . ?
C24 C4 H8 109.3 . . ?
H7 C4 H8 107.9 . . ?
C30 C5 C27 112.3(4) . . ?
C30 C5 H9 109.1 . . ?
C27 C5 H9 109.1 . . ?
C30 C5 H10 109.1 . . ?
C27 C5 H10 109.1 . . ?
H9 C5 H10 107.9 . . ?
C11 C6 C7 117.9(5) . . ?
C11 C6 C1 120.2(4) . . ?
C7 C6 C1 121.9(5) . . ?
C6 C7 C8 120.3(5) . . ?
C6 C7 O1 114.4(6) . . ?
C8 C7 O1 123.4(6) . . ?
C6 C7 O2 117.0(6) . . ?
C8 C7 O2 120.7(6) . . ?
C9 C8 C7 121.7(5) . . ?
C9 C8 H11 119.1 . . ?
C7 C8 H11 119.1 . . ?
C8 C9 C10 118.7(4) . . ?
C8 C9 C2 120.8(4) . . ?
C10 C9 C2 120.4(5) . . ?
O3 C10 C9 116.7(4) . . ?
O3 C10 C11 123.8(4) . . ?
C9 C10 C11 119.5(5) . . ?
C6 C11 C10 121.8(4) . . ?
C6 C11 H12 119.1 . . ?
C10 C11 H12 119.1 . . ?
C13 C12 C17 119.1(5) . . ?
C13 C12 C2 120.5(5) . . ?
C17 C12 C2 120.3(4) . . ?
O4 C13 C12 117.4(4) . . ?
O4 C13 C14 123.8(4) . . ?
C12 C13 C14 118.8(5) . . ?
C15 C14 C13 122.8(5) . . ?
C15 C14 H13 118.6 . . ?
C13 C14 H13 118.6 . . ?
C14 C15 C16 117.7(5) . . ?
C14 C15 C3 121.0(5) . . ?
C16 C15 C3 121.3(5) . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 O6 113.5(8) . . ?
C15 C16 O6 125.7(8) . . ?
C17 C16 O5 131.9(6) . . ?
C15 C16 O5 107.4(6) . . ?
C16 C17 C12 121.1(5) . . ?
C16 C17 H14 119.5 . . ?
C12 C17 H14 119.5 . . ?
C23 C18 C19 118.9(4) . . ?
C23 C18 C3 120.6(4) . . ?
C19 C18 C3 120.5(5) . . ?
O7 C19 C20 123.8(4) . . ?
O7 C19 C18 116.6(4) . . ?
C20 C19 C18 119.6(5) . . ?
C19 C20 C21 121.7(4) . . ?
C19 C20 H15 119.1 . . ?
C21 C20 H15 119.1 . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 C4 120.7(4) . . ?
C20 C21 C4 121.0(4) . . ?
O8 C22 C21 116.2(4) . . ?
O8 C22 C23 124.0(4) . . ?
C21 C22 C23 119.8(4) . . ?
C18 C23 C22 121.5(4) . . ?
C18 C23 H16 119.2 . . ?
C22 C23 H16 119.2 . . ?
C25 C24 C29 118.4(4) . . ?
C25 C24 C4 121.7(4) . . ?
C29 C24 C4 119.9(4) . . ?
C24 C25 O9 122.1(8) . . ?
C24 C25 O10 109.9(8) . . ?
C24 C25 C26 120.7(4) . . ?
O9 C25 C26 116.8(8) . . ?
O10 C25 C26 128.9(8) . . ?
C27 C26 C25 120.9(5) . . ?
C27 C26 H17 119.6 . . ?
C25 C26 H17 119.6 . . ?
C26 C27 C28 118.8(4) . . ?
C26 C27 C5 119.9(5) . . ?
C28 C27 C5 121.4(5) . . ?
C27 C28 O11 110.2(5) . . ?
C27 C28 C29 121.2(4) . . ?
O11 C28 C29 128.6(6) . . ?
C27 C28 O12 129.3(8) . . ?
C29 C28 O12 109.5(8) . . ?
C24 C29 C28 120.1(5) . . ?
C24 C29 H18 119.9 . . ?
C28 C29 H18 119.9 . . ?
C35 C30 C31 117.8(5) . . ?
C35 C30 C5 120.1(5) . . ?
C31 C30 C5 122.1(6) . . ?
C32 C31 C30 120.7(6) . . ?
C32 C31 O13 120.1(8) . . ?
C30 C31 O13 118.8(8) . . ?
C32 C31 O14 131.1(11) . . ?
C30 C31 O14 107.3(11) . . ?
C31 C32 C33 122.3(5) . . ?
C31 C32 H19 118.9 . . ?
C33 C32 H19 118.9 . . ?
C32 C33 C34 116.9(5) . . ?
C32 C33 C1 120.9(5) . . ?
C34 C33 C1 122.3(5) . . ?
O15 C34 C33 119.5(7) . . ?
O15 C34 C35 119.4(7) . . ?
C33 C34 C35 121.1(5) . . ?
C33 C34 O16 107.6(13) . . ?
C35 C34 O16 131.3(13) . . ?
C30 C35 C34 121.2(5) . . ?
C30 C35 H20 119.4 . . ?
C34 C35 H20 119.4 . . ?
C7 O1 C36 116.6(9) . . ?
O1 C36 C37 106.2(9) . . ?
O1 C36 H21 110.5 . . ?
C37 C36 H21 110.5 . . ?
O1 C36 H22 110.5 . . ?
C37 C36 H22 110.5 . . ?
H21 C36 H22 108.7 . . ?
C38 C37 C36 115.0(11) . . ?
C38 C37 H23 108.5 . . ?
C36 C37 H23 108.5 . . ?
C38 C37 H24 108.5 . . ?
C36 C37 H24 108.5 . . ?
H23 C37 H24 107.5 . . ?
C37 C38 C39 109.9(12) . . ?
C37 C38 H25 109.7 . . ?
C39 C38 H25 109.7 . . ?
C37 C38 H26 109.7 . . ?
C39 C38 H26 109.7 . . ?
H25 C38 H26 108.2 . . ?
F2 C39 F1 104.7(11) . . ?
F2 C39 F3 104.8(12) . . ?
F1 C39 F3 103.7(12) . . ?
F2 C39 C38 115.6(12) . . ?
F1 C39 C38 113.7(12) . . ?
F3 C39 C38 113.2(13) . . ?
C7 O2 C40 120.6(9) . . ?
O2 C40 C41 110.5(10) . . ?
O2 C40 H27 109.6 . . ?
C41 C40 H27 109.6 . . ?
O2 C40 H28 109.6 . . ?
C41 C40 H28 109.6 . . ?
H27 C40 H28 108.1 . . ?
C42 C41 C40 115.9(13) . . ?
C42 C41 H29 108.3 . . ?
C40 C41 H29 108.3 . . ?
C42 C41 H30 108.3 . . ?
C40 C41 H30 108.3 . . ?
H29 C41 H30 107.4 . . ?
C43 C42 C41 120.6(16) . . ?
C43 C42 H31 107.2 . . ?
C41 C42 H31 107.2 . . ?
C43 C42 H32 107.2 . . ?
C41 C42 H32 107.2 . . ?
H31 C42 H32 106.8 . . ?
F4 C43 F5 109.3(14) . . ?
F4 C43 F6 107.4(14) . . ?
F5 C43 F6 103.0(14) . . ?
F4 C43 C42 111.7(15) . . ?
F5 C43 C42 112.7(16) . . ?
F6 C43 C42 112.2(15) . . ?
C10 O3 C44 117.6(4) . . ?
O3 C44 C45 107.9(4) . . ?
O3 C44 H33 110.1 . . ?
C45 C44 H33 110.1 . . ?
O3 C44 H34 110.1 . . ?
C45 C44 H34 110.1 . . ?
H33 C44 H34 108.4 . . ?
C44 C45 C46 111.1(4) . . ?
C44 C45 H35 109.4 . . ?
C46 C45 H35 109.4 . . ?
C44 C45 H36 109.4 . . ?
C46 C45 H36 109.4 . . ?
H35 C45 H36 108.0 . . ?
C47 C46 C45 114.0(5) . . ?
C47 C46 H37 108.7 . . ?
C45 C46 H37 108.7 . . ?
C47 C46 H38 108.7 . . ?
C45 C46 H38 108.7 . . ?
H37 C46 H38 107.6 . . ?
F8 C47 F9 109.4(7) . . ?
F8 C47 F7 105.0(6) . . ?
F9 C47 F7 103.9(5) . . ?
F8 C47 C46 111.8(6) . . ?
F9 C47 C46 111.7(6) . . ?
F7 C47 C46 114.5(6) . . ?
C13 O4 C48 117.5(4) . . ?
O4 C48 C49 108.7(5) . . ?
O4 C48 H39 110.0 . . ?
C49 C48 H39 110.0 . . ?
O4 C48 H40 110.0 . . ?
C49 C48 H40 110.0 . . ?
H39 C48 H40 108.3 . . ?
C50 C49 C48 111.7(6) . . ?
C50 C49 H41 109.3 . . ?
C48 C49 H41 109.3 . . ?
C50 C49 H42 109.3 . . ?
C48 C49 H42 109.3 . . ?
H41 C49 H42 107.9 . . ?
C49 C50 C51 111.2(7) . . ?
C49 C50 H43 109.4 . . ?
C51 C50 H43 109.4 . . ?
C49 C50 H44 109.4 . . ?
C51 C50 H44 109.4 . . ?
H43 C50 H44 108.0 . . ?
F11 C51 F10 108.6(8) . . ?
F11 C51 F12 106.5(7) . . ?
F10 C51 F12 106.8(6) . . ?
F11 C51 C50 113.4(7) . . ?
F10 C51 C50 110.1(7) . . ?
F12 C51 C50 111.2(7) . . ?
C16 O5 C52 113.3(8) . . ?
O5 C52 C53 106.4(8) . . ?
O5 C52 H45 110.5 . . ?
C53 C52 H45 110.5 . . ?
O5 C52 H46 110.4 . . ?
C53 C52 H46 110.5 . . ?
H45 C52 H46 108.6 . . ?
C54 C53 C52 113.5(9) . . ?
C54 C53 H47 108.9 . . ?
C52 C53 H47 108.9 . . ?
C54 C53 H48 108.9 . . ?
C52 C53 H48 108.9 . . ?
H47 C53 H48 107.7 . . ?
C55 C54 C53 115.0(9) . . ?
C55 C54 H49 108.5 . . ?
C53 C54 H49 108.5 . . ?
C55 C54 H50 108.5 . . ?
C53 C54 H50 108.5 . . ?
H49 C54 H50 107.5 . . ?
F13 C55 F14 106.7(10) . . ?
F13 C55 F15 104.0(10) . . ?
F14 C55 F15 105.7(10) . . ?
F13 C55 C54 114.4(10) . . ?
F14 C55 C54 113.6(9) . . ?
F15 C55 C54 111.6(9) . . ?
C16 O6 C56 123.6(11) . . ?
O6 C56 C57 107.3(10) . . ?
O6 C56 H51 110.2 . . ?
C57 C56 H51 110.2 . . ?
O6 C56 H52 110.2 . . ?
C57 C56 H52 110.2 . . ?
H51 C56 H52 108.5 . . ?
C58 C57 C56 112.7(10) . . ?
C58 C57 H53 109.1 . . ?
C56 C57 H53 109.1 . . ?
C58 C57 H54 109.1 . . ?
C56 C57 H54 109.1 . . ?
H53 C57 H54 107.8 . . ?
C59 C58 C57 112.1(10) . . ?
C59 C58 H55 109.2 . . ?
C57 C58 H55 109.2 . . ?
C59 C58 H56 109.2 . . ?
C57 C58 H56 109.2 . . ?
H55 C58 H56 107.9 . . ?
F16 C59 F17 106.3(10) . . ?
F16 C59 F18 104.0(10) . . ?
F17 C59 F18 106.3(10) . . ?
F16 C59 C58 111.8(10) . . ?
F17 C59 C58 113.8(11) . . ?
F18 C59 C58 113.9(11) . . ?
C19 O7 C60 118.3(4) . . ?
O7 C60 C61 107.6(4) . . ?
O7 C60 H57 110.2 . . ?
C61 C60 H57 110.2 . . ?
O7 C60 H58 110.2 . . ?
C61 C60 H58 110.2 . . ?
H57 C60 H58 108.5 . . ?
C60 C61 C62 113.0(5) . . ?
C60 C61 H59 109.0 . . ?
C62 C61 H59 109.0 . . ?
C60 C61 H60 109.0 . . ?
C62 C61 H60 109.0 . . ?
H59 C61 H60 107.8 . . ?
C63 C62 C61 113.1(6) . . ?
C63 C62 H61 108.9 . . ?
C61 C62 H61 108.9 . . ?
C63 C62 H62 108.9 . . ?
C61 C62 H62 108.9 . . ?
H61 C62 H62 107.8 . . ?
F20 C63 F19 107.2(8) . . ?
F20 C63 F21 103.8(8) . . ?
F19 C63 F21 106.8(6) . . ?
F20 C63 C62 113.8(7) . . ?
F19 C63 C62 111.6(8) . . ?
F21 C63 C62 113.0(7) . . ?
C22 O8 C64 117.5(4) . . ?
O8 C64 C65 107.7(4) . . ?
O8 C64 H63 110.2 . . ?
C65 C64 H63 110.2 . . ?
O8 C64 H64 110.2 . . ?
C65 C64 H64 110.2 . . ?
H63 C64 H64 108.5 . . ?
C66 C65 C64 112.9(5) . . ?
C66 C65 H65 109.0 . . ?
C64 C65 H65 109.0 . . ?
C66 C65 H66 109.0 . . ?
C64 C65 H66 109.0 . . ?
H65 C65 H66 107.8 . . ?
C65 C66 C67 111.8(6) . . ?
C65 C66 H67 109.3 . . ?
C67 C66 H67 109.3 . . ?
C65 C66 H68 109.3 . . ?
C67 C66 H68 109.3 . . ?
H67 C66 H68 107.9 . . ?
F22 C67 F24 107.4(6) . . ?
F22 C67 F23 106.5(7) . . ?
F24 C67 F23 105.2(7) . . ?
F22 C67 C66 113.1(7) . . ?
F24 C67 C66 111.4(7) . . ?
F23 C67 C66 112.8(6) . . ?
C25 O9 C68 121.7(12) . . ?
O9 C68 C69 108.7(10) . . ?
O9 C68 H69 110.0 . . ?
C69 C68 H69 110.0 . . ?
O9 C68 H70 110.0 . . ?
C69 C68 H70 110.0 . . ?
H69 C68 H70 108.3 . . ?
C70 C69 C68 109.7(12) . . ?
C70 C69 H71 109.7 . . ?
C68 C69 H71 109.7 . . ?
C70 C69 H72 109.7 . . ?
C68 C69 H72 109.7 . . ?
H71 C69 H72 108.2 . . ?
C69 C70 C71 108.3(11) . . ?
C69 C70 H73 110.0 . . ?
C71 C70 H73 110.0 . . ?
C69 C70 H74 110.0 . . ?
C71 C70 H74 110.0 . . ?
H73 C70 H74 108.4 . . ?
F25 C71 F26 111.7(11) . . ?
F25 C71 F27 104.3(12) . . ?
F26 C71 F27 100.4(11) . . ?
F25 C71 C70 107.5(11) . . ?
F26 C71 C70 117.8(11) . . ?
F27 C71 C70 114.3(13) . . ?
C25 O10 C72 112.6(12) . . ?
O10 C72 C73 108.1(10) . . ?
O10 C72 H75 110.1 . . ?
C73 C72 H75 110.1 . . ?
O10 C72 H76 110.1 . . ?
C73 C72 H76 110.1 . . ?
H75 C72 H76 108.4 . . ?
C74 C73 C72 113.3(9) . . ?
C74 C73 H77 108.9 . . ?
C72 C73 H77 108.9 . . ?
C74 C73 H78 108.9 . . ?
C72 C73 H78 108.9 . . ?
H77 C73 H78 107.7 . . ?
C75 C74 C73 118.2(9) . . ?
C75 C74 H79 107.8 . . ?
C73 C74 H79 107.8 . . ?
C75 C74 H80 107.8 . . ?
C73 C74 H80 107.8 . . ?
H79 C74 H80 107.1 . . ?
F28 C75 F29 109.6(11) . . ?
F28 C75 F30 105.0(9) . . ?
F29 C75 F30 105.6(11) . . ?
F28 C75 C74 116.7(10) . . ?
F29 C75 C74 110.5(11) . . ?
F30 C75 C74 108.7(9) . . ?
C28 O11 C76 113.9(7) . . ?
O11 C76 C77 105.7(7) . . ?
O11 C76 H81 110.6 . . ?
C77 C76 H81 110.6 . . ?
O11 C76 H82 110.6 . . ?
C77 C76 H82 110.6 . . ?
H81 C76 H82 108.7 . . ?
C76 C77 C78 110.5(7) . . ?
C76 C77 H83 109.6 . . ?
C78 C77 H83 109.6 . . ?
C76 C77 H84 109.6 . . ?
C78 C77 H84 109.6 . . ?
H83 C77 H84 108.1 . . ?
C79 C78 C77 112.1(7) . . ?
C79 C78 H85 109.2 . . ?
C77 C78 H85 109.2 . . ?
C79 C78 H86 109.2 . . ?
C77 C78 H86 109.2 . . ?
H85 C78 H86 107.9 . . ?
F31 C79 F32 101.0(10) . . ?
F31 C79 F33 111.8(11) . . ?
F32 C79 F33 110.0(12) . . ?
F31 C79 C78 113.8(10) . . ?
F32 C79 C78 110.2(10) . . ?
F33 C79 C78 109.7(10) . . ?
C80 O12 C28 129.0(12) . . ?
O12 C80 C81 110.6(14) . . ?
O12 C80 H87 109.5 . . ?
C81 C80 H87 109.5 . . ?
O12 C80 H88 109.5 . . ?
C81 C80 H88 109.5 . . ?
H87 C80 H88 108.1 . . ?
C82 C81 C80 113.5(15) . . ?
C82 C81 H89 108.9 . . ?
C80 C81 H89 108.9 . . ?
C82 C81 H90 108.9 . . ?
C80 C81 H90 108.9 . . ?
H89 C81 H90 107.7 . . ?
C81 C82 C83 113.0(13) . . ?
C81 C82 H91 109.0 . . ?
C83 C82 H91 109.0 . . ?
C81 C82 H92 109.0 . . ?
C83 C82 H92 109.0 . . ?
H91 C82 H92 107.8 . . ?
F34 C83 F35 100.2(13) . . ?
F34 C83 F36 102.5(13) . . ?
F35 C83 F36 112.6(15) . . ?
F34 C83 C82 107.4(13) . . ?
F35 C83 C82 114.9(14) . . ?
F36 C83 C82 116.8(15) . . ?
C31 O13 C84 117.7(12) . . ?
O13 C84 C85 105.2(11) . . ?
O13 C84 H93 110.7 . . ?
C85 C84 H93 110.7 . . ?
O13 C84 H94 110.7 . . ?
C85 C84 H94 110.7 . . ?
H93 C84 H94 108.8 . . ?
C86 C85 C84 108.5(12) . . ?
C86 C85 H95 110.0 . . ?
C84 C85 H95 110.0 . . ?
C86 C85 H96 110.0 . . ?
C84 C85 H96 110.0 . . ?
H95 C85 H96 108.4 . . ?
C87 C86 C85 112.9(12) . . ?
C87 C86 H97 109.0 . . ?
C85 C86 H97 109.0 . . ?
C87 C86 H98 109.0 . . ?
C85 C86 H98 109.0 . . ?
H97 C86 H98 107.8 . . ?
F37 C87 F39 110.7(13) . . ?
F37 C87 F38 107.5(13) . . ?
F39 C87 F38 103.6(11) . . ?
F37 C87 C86 108.1(12) . . ?
F39 C87 C86 116.3(13) . . ?
F38 C87 C86 110.3(13) . . ?
C31 O14 C88 111.8(17) . . ?
O14 C88 C89 111.5(15) . . ?
O14 C88 H99 109.3 . . ?
C89 C88 H99 109.3 . . ?
O14 C88 H100 109.3 . . ?
C89 C88 H100 109.3 . . ?
H99 C88 H100 108.0 . . ?
C90 C89 C88 114.4(18) . . ?
C90 C89 H101 108.7 . . ?
C88 C89 H101 108.7 . . ?
C90 C89 H102 108.7 . . ?
C88 C89 H102 108.7 . . ?
H101 C89 H102 107.6 . . ?
C91 C90 C89 111.4(16) . . ?
C91 C90 H103 109.4 . . ?
C89 C90 H103 109.4 . . ?
C91 C90 H104 109.4 . . ?
C89 C90 H104 109.4 . . ?
H103 C90 H104 108.0 . . ?
F40 C91 F41 107.0(18) . . ?
F40 C91 F42 107.9(18) . . ?
F41 C91 F42 104.5(16) . . ?
F40 C91 C90 111.3(18) . . ?
F41 C91 C90 116.8(17) . . ?
F42 C91 C90 108.8(16) . . ?
C34 O15 C92 125.2(9) . . ?
O15 C92 C93 109.4(8) . . ?
O15 C92 H105 109.8 . . ?
C93 C92 H105 109.8 . . ?
O15 C92 H106 109.8 . . ?
C93 C92 H106 109.8 . . ?
H105 C92 H106 108.2 . . ?
C94 C93 C92 113.7(8) . . ?
C94 C93 H107 108.8 . . ?
C92 C93 H107 108.8 . . ?
C94 C93 H108 108.8 . . ?
C92 C93 H108 108.8 . . ?
H107 C93 H108 107.7 . . ?
C95 C94 C93 113.1(7) . . ?
C95 C94 H109 109.0 . . ?
C93 C94 H109 109.0 . . ?
C95 C94 H110 109.0 . . ?
C93 C94 H110 109.0 . . ?
H109 C94 H110 107.8 . . ?
F43 C95 F45 108.1(7) . . ?
F43 C95 F44 106.8(7) . . ?
F45 C95 F44 104.6(7) . . ?
F43 C95 C94 112.0(7) . . ?
F45 C95 C94 111.7(7) . . ?
F44 C95 C94 113.1(7) . . ?
C34 O16 C96 99.0(19) . . ?
O16 C96 C97 105.5(16) . . ?
O16 C96 H111 110.6 . . ?
C97 C96 H111 110.6 . . ?
O16 C96 H112 110.6 . . ?
C97 C96 H112 110.6 . . ?
H111 C96 H112 108.8 . . ?
C98 C97 C96 107.5(15) . . ?
C98 C97 H113 110.2 . . ?
C96 C97 H113 110.2 . . ?
C98 C97 H114 110.2 . . ?
C96 C97 H114 110.2 . . ?
H113 C97 H114 108.5 . . ?
C99 C98 C97 110.7(16) . . ?
C99 C98 H115 109.5 . . ?
C97 C98 H115 109.5 . . ?
C99 C98 H116 109.5 . . ?
C97 C98 H116 109.5 . . ?
H115 C98 H116 108.1 . . ?
F46 C99 F47 104.6(14) . . ?
F46 C99 F48 105.7(13) . . ?
F47 C99 F48 106.4(14) . . ?
F46 C99 C98 111.4(15) . . ?
F47 C99 C98 115.2(16) . . ?
F48 C99 C98 112.7(15) . . ?
C105 C100 C132 111.8(7) . . ?
C105 C100 H117 109.3 . . ?
C132 C100 H117 109.3 . . ?
C105 C100 H118 109.3 . . ?
C132 C100 H118 109.3 . . ?
H117 C100 H118 107.9 . . ?
C111 C101 C108 113.9(8) . . ?
C111 C101 H119 108.8 . . ?
C108 C101 H119 108.8 . . ?
C111 C101 H120 108.8 . . ?
C108 C101 H120 108.8 . . ?
H119 C101 H120 107.7 . . ?
C114 C102 C117 109.4(8) . . ?
C114 C102 H121 109.8 . . ?
C117 C102 H121 109.8 . . ?
C114 C102 H122 109.8 . . ?
C117 C102 H122 109.8 . . ?
H121 C102 H122 108.2 . . ?
C123 C103 C120 114.4(9) . . ?
C123 C103 H123 108.7 . . ?
C120 C103 H123 108.7 . . ?
C123 C103 H124 108.7 . . ?
C120 C103 H124 108.7 . . ?
H123 C103 H124 107.6 . . ?
C129 C104 C126 110.9(6) . . ?
C129 C104 H125 109.5 . . ?
C126 C104 H125 109.5 . . ?
C129 C104 H126 109.5 . . ?
C126 C104 H126 109.5 . . ?
H125 C104 H126 108.0 . . ?
C106 C105 C110 116.6(9) . . ?
C106 C105 C100 123.0(9) . . ?
C110 C105 C100 120.3(8) . . ?
O17 C106 C107 125.0(9) . . ?
O17 C106 C105 113.8(10) . . ?
C107 C106 C105 121.0(10) . . ?
C108 C107 C106 122.7(9) . . ?
C108 C107 H127 118.6 . . ?
C106 C107 H127 118.6 . . ?
C107 C108 C109 117.5(9) . . ?
C107 C108 C101 122.2(8) . . ?
C109 C108 C101 120.2(9) . . ?
O19 C109 C110 125.4(9) . . ?
O19 C109 C108 115.7(9) . . ?
C110 C109 C108 118.9(9) . . ?
C109 C110 C105 123.1(8) . . ?
C109 C110 H128 118.4 . . ?
C105 C110 H128 118.4 . . ?
C116 C111 C112 117.4(9) . . ?
C116 C111 C101 121.2(8) . . ?
C112 C111 C101 121.3(10) . . ?
C113 C112 O21 123.9(11) . . ?
C113 C112 C111 120.6(10) . . ?
O21 C112 C111 115.1(11) . . ?
C112 C113 C114 122.4(9) . . ?
C112 C113 H129 118.8 . . ?
C114 C113 H129 118.8 . . ?
C113 C114 C115 117.2(10) . . ?
C113 C114 C102 120.5(8) . . ?
C115 C114 C102 122.2(10) . . ?
O23 C115 C116 122.9(10) . . ?
O23 C115 C114 116.0(11) . . ?
C116 C115 C114 121.1(10) . . ?
C115 C116 C111 121.2(9) . . ?
C115 C116 H130 119.4 . . ?
C111 C116 H130 119.4 . . ?
C118 C117 C122 119.8(10) . . ?
C118 C117 C102 121.9(10) . . ?
C122 C117 C102 118.0(8) . . ?
C117 C118 O25 118.6(12) . . ?
C117 C118 C119 120.4(10) . . ?
O25 C118 C119 121.0(11) . . ?
C118 C119 C120 121.6(9) . . ?
C118 C119 H131 119.2 . . ?
C120 C119 H131 119.2 . . ?
C119 C120 C121 117.4(9) . . ?
C119 C120 C103 120.2(9) . . ?
C121 C120 C103 122.5(10) . . ?
O27 C121 C122 124.5(10) . . ?
O27 C121 C120 115.4(10) . . ?
C122 C121 C120 120.1(9) . . ?
C117 C122 C121 120.6(8) . . ?
C117 C122 H132 119.7 . . ?
C121 C122 H132 119.7 . . ?
C124 C123 C128 117.6(8) . . ?
C124 C123 C103 123.6(9) . . ?
C128 C123 C103 118.8(9) . . ?
C125 C124 C123 122.6(9) . . ?
C125 C124 O29 122.4(9) . . ?
C123 C124 O29 115.0(9) . . ?
C124 C125 C126 120.0(9) . . ?
C124 C125 H133 120.0 . . ?
C126 C125 H133 120.0 . . ?
C127 C126 C125 118.1(8) . . ?
C127 C126 C104 121.2(9) . . ?
C125 C126 C104 120.7(8) . . ?
C126 C127 C128 122.3(10) . . ?
C126 C127 O31 116.6(10) . . ?
C128 C127 O31 121.2(10) . . ?
C127 C128 C123 119.5(9) . . ?
C127 C128 H134 120.3 . . ?
C123 C128 H134 120.3 . . ?
C130 C129 C134 117.5(8) . . ?
C130 C129 C104 122.7(8) . . ?
C134 C129 C104 119.7(8) . . ?
C131 C130 C129 121.1(9) . . ?
C131 C130 O33 124.3(10) . . ?
C129 C130 O33 114.6(10) . . ?
C130 C131 C132 121.7(8) . . ?
C130 C131 H135 119.2 . . ?
C132 C131 H135 119.2 . . ?
C133 C132 C131 116.3(8) . . ?
C133 C132 C100 123.4(8) . . ?
C131 C132 C100 120.3(8) . . ?
C134 C133 C132 122.6(9) . . ?
C134 C133 O35 122.3(8) . . ?
C132 C133 O35 115.1(8) . . ?
C133 C134 C129 120.8(9) . . ?
C133 C134 H136 119.6 . . ?
C129 C134 H136 119.6 . . ?
C140 C135 C167 110.6(13) . . ?
C140 C135 H137 109.5 . . ?
C167 C135 H137 109.5 . . ?
C140 C135 H138 109.5 . . ?
C167 C135 H138 109.5 . . ?
H137 C135 H138 108.1 . . ?
C146 C136 C143 114.3(13) . . ?
C146 C136 H139 108.7 . . ?
C143 C136 H139 108.7 . . ?
C146 C136 H140 108.7 . . ?
C143 C136 H140 108.7 . . ?
H139 C136 H140 107.6 . . ?
C149 C137 C152 111.2(14) . . ?
C149 C137 H141 109.4 . . ?
C152 C137 H141 109.4 . . ?
C149 C137 H142 109.4 . . ?
C152 C137 H142 109.4 . . ?
H141 C137 H142 108.0 . . ?
C155 C138 C158 112.8(15) . . ?
C155 C138 H143 109.0 . . ?
C158 C138 H143 109.0 . . ?
C155 C138 H144 109.0 . . ?
C158 C138 H144 109.0 . . ?
H143 C138 H144 107.8 . . ?
C164 C139 C161 112.2(12) . . ?
C164 C139 H145 109.2 . . ?
C161 C139 H145 109.2 . . ?
C164 C139 H146 109.2 . . ?
C161 C139 H146 109.2 . . ?
H145 C139 H146 107.9 . . ?
C141 C140 C145 116.3(13) . . ?
C141 C140 C135 126.2(15) . . ?
C145 C140 C135 117.4(13) . . ?
O18 C141 C142 124.0(16) . . ?
O18 C141 C140 114.4(15) . . ?
C142 C141 C140 121.5(14) . . ?
C143 C142 C141 122.4(14) . . ?
C143 C142 H147 118.8 . . ?
C141 C142 H147 118.8 . . ?
C142 C143 C144 117.8(13) . . ?
C142 C143 C136 122.6(13) . . ?
C144 C143 C136 119.6(15) . . ?
C145 C144 O20 124.9(14) . . ?
C145 C144 C143 119.2(14) . . ?
O20 C144 C143 115.9(15) . . ?
C144 C145 C140 122.6(14) . . ?
C144 C145 H148 118.7 . . ?
C140 C145 H148 118.7 . . ?
C151 C146 C147 119.0(13) . . ?
C151 C146 C136 120.0(13) . . ?
C147 C146 C136 121.0(14) . . ?
C148 C147 C146 118.0(14) . . ?
C148 C147 O22 122.6(17) . . ?
C146 C147 O22 117.3(15) . . ?
C149 C148 C147 123.4(15) . . ?
C149 C148 H149 118.3 . . ?
C147 C148 H149 118.3 . . ?
C150 C149 C148 117.6(14) . . ?
C150 C149 C137 121.4(15) . . ?
C148 C149 C137 120.9(14) . . ?
O24 C150 C149 114.7(15) . . ?
O24 C150 C151 123.3(14) . . ?
C149 C150 C151 122.0(14) . . ?
C150 C151 C146 120.0(14) . . ?
C150 C151 H150 120.0 . . ?
C146 C151 H150 120.0 . . ?
C153 C152 C157 121.0(14) . . ?
C153 C152 C137 121.2(15) . . ?
C157 C152 C137 117.7(14) . . ?
C152 C153 C154 118.2(14) . . ?
C152 C153 O26 115(2) . . ?
C154 C153 O26 127(2) . . ?
C155 C154 C153 122.7(15) . . ?
C155 C154 H151 118.7 . . ?
C153 C154 H151 118.7 . . ?
C154 C155 C156 117.6(14) . . ?
C154 C155 C138 121.8(14) . . ?
C156 C155 C138 120.4(14) . . ?
O28 C156 C155 111.9(16) . . ?
O28 C156 C157 127.5(16) . . ?
C155 C156 C157 120.6(14) . . ?
C152 C157 C156 119.7(15) . . ?
C152 C157 H152 120.2 . . ?
C156 C157 H152 120.2 . . ?
C159 C158 C163 120.5(13) . . ?
C159 C158 C138 119.9(15) . . ?
C163 C158 C138 119.6(14) . . ?
C160 C159 C158 120.7(14) . . ?
C160 C159 O30 122.8(16) . . ?
C158 C159 O30 116.5(15) . . ?
C159 C160 C161 119.8(13) . . ?
C159 C160 H153 120.1 . . ?
C161 C160 H153 120.1 . . ?
C162 C161 C160 118.4(12) . . ?
C162 C161 C139 120.0(14) . . ?
C160 C161 C139 121.6(13) . . ?
C161 C162 O32 114.7(13) . . ?
C161 C162 C163 123.7(15) . . ?
O32 C162 C163 121.4(15) . . ?
C162 C163 C158 116.7(15) . . ?
C162 C163 H154 121.7 . . ?
C158 C163 H154 121.7 . . ?
C169 C164 C165 115.9(14) . . ?
C169 C164 C139 119.7(14) . . ?
C165 C164 C139 123.9(16) . . ?
C166 C165 C164 122.2(15) . . ?
C166 C165 O34 122.7(15) . . ?
C164 C165 O34 114.9(14) . . ?
C165 C166 C167 120.7(15) . . ?
C165 C166 H155 119.6 . . ?
C167 C166 H155 119.6 . . ?
C168 C167 C166 116.3(14) . . ?
C168 C167 C135 124.3(16) . . ?
C166 C167 C135 119.3(14) . . ?
C169 C168 C167 123.1(16) . . ?
C169 C168 O36 123.5(14) . . ?
C167 C168 O36 113.0(14) . . ?
C168 C169 C164 121.3(15) . . ?
C168 C169 H156 119.4 . . ?
C164 C169 H156 119.4 . . ?
C106 O17 C170 116.4(9) . . ?
O17 C170 C171 107.4(9) . . ?
O17 C170 H157 110.2 . . ?
C171 C170 H157 110.2 . . ?
O17 C170 H158 110.2 . . ?
C171 C170 H158 110.2 . . ?
H157 C170 H158 108.5 . . ?
C172 C171 C170 114.2(11) . . ?
C172 C171 H159 108.7 . . ?
C170 C171 H159 108.7 . . ?
C172 C171 H160 108.7 . . ?
C170 C171 H160 108.7 . . ?
H159 C171 H160 107.6 . . ?
C171 C172 C173 116.6(11) . . ?
C171 C172 H161 108.2 . . ?
C173 C172 H161 108.2 . . ?
C171 C172 H162 108.2 . . ?
C173 C172 H162 108.2 . . ?
H161 C172 H162 107.3 . . ?
F50 C173 F49 105.3(9) . . ?
F50 C173 F51 108.0(9) . . ?
F49 C173 F51 105.0(8) . . ?
F50 C173 C172 112.6(10) . . ?
F49 C173 C172 110.1(9) . . ?
F51 C173 C172 115.2(10) . . ?
C141 O18 C174 118.0(17) . . ?
O18 C174 C175 107.6(15) . . ?
O18 C174 H163 110.2 . . ?
C175 C174 H163 110.2 . . ?
O18 C174 H164 110.2 . . ?
C175 C174 H164 110.2 . . ?
H163 C174 H164 108.5 . . ?
C176 C175 C174 110.5(15) . . ?
C176 C175 H165 109.5 . . ?
C174 C175 H165 109.5 . . ?
C176 C175 H166 109.5 . . ?
C174 C175 H166 109.5 . . ?
H165 C175 H166 108.1 . . ?
C175 C176 C177 114.6(14) . . ?
C175 C176 H167 108.6 . . ?
C177 C176 H167 108.6 . . ?
C175 C176 H168 108.6 . . ?
C177 C176 H168 108.6 . . ?
H167 C176 H168 107.6 . . ?
F52 C177 F53 105.0(15) . . ?
F52 C177 F54 106.4(15) . . ?
F53 C177 F54 105.0(15) . . ?
F52 C177 C176 111.4(14) . . ?
F53 C177 C176 121.2(15) . . ?
F54 C177 C176 106.9(13) . . ?
C109 O19 C178 118.1(8) . . ?
O19 C178 C179 106.8(7) . . ?
O19 C178 H169 110.4 . . ?
C179 C178 H169 110.4 . . ?
O19 C178 H170 110.4 . . ?
C179 C178 H170 110.4 . . ?
H169 C178 H170 108.6 . . ?
C180 C179 C178 112.1(8) . . ?
C180 C179 H171 109.2 . . ?
C178 C179 H171 109.2 . . ?
C180 C179 H172 109.2 . . ?
C178 C179 H172 109.2 . . ?
H171 C179 H172 107.9 . . ?
C181 C180 C179 114.0(8) . . ?
C181 C180 H173 108.7 . . ?
C179 C180 H173 108.7 . . ?
C181 C180 H174 108.7 . . ?
C179 C180 H174 108.7 . . ?
H173 C180 H174 107.6 . . ?
F55 C181 F56 106.2(9) . . ?
F55 C181 F57 106.9(9) . . ?
F56 C181 F57 106.3(10) . . ?
F55 C181 C180 113.0(9) . . ?
F56 C181 C180 111.5(9) . . ?
F57 C181 C180 112.4(8) . . ?
C144 O20 C182 118.2(13) . . ?
O20 C182 C183 109.2(13) . . ?
O20 C182 H175 109.8 . . ?
C183 C182 H175 109.8 . . ?
O20 C182 H176 109.8 . . ?
C183 C182 H176 109.8 . . ?
H175 C182 H176 108.3 . . ?
C184 C183 C182 111.4(14) . . ?
C184 C183 H177 109.4 . . ?
C182 C183 H177 109.4 . . ?
C184 C183 H178 109.4 . . ?
C182 C183 H178 109.4 . . ?
H177 C183 H178 108.0 . . ?
C185 C184 C183 112.8(13) . . ?
C185 C184 H179 109.0 . . ?
C183 C184 H179 109.0 . . ?
C185 C184 H180 109.0 . . ?
C183 C184 H180 109.0 . . ?
H179 C184 H180 107.8 . . ?
F58 C185 F59 106.5(14) . . ?
F58 C185 F60 108.2(14) . . ?
F59 C185 F60 105.3(14) . . ?
F58 C185 C184 113.4(13) . . ?
F59 C185 C184 111.9(14) . . ?
F60 C185 C184 111.1(14) . . ?
C112 O21 C186 114.9(13) . . ?
O21 C186 C187 112.9(10) . . ?
O21 C186 H181 109.0 . . ?
C187 C186 H181 109.0 . . ?
O21 C186 H182 109.0 . . ?
C187 C186 H182 109.0 . . ?
H181 C186 H182 107.8 . . ?
C188 C187 C186 117.1(9) . . ?
C188 C187 H183 108.0 . . ?
C186 C187 H183 108.0 . . ?
C188 C187 H184 108.0 . . ?
C186 C187 H184 108.0 . . ?
H183 C187 H184 107.3 . . ?
C187 C188 C189 112.5(9) . . ?
C187 C188 H185 109.1 . . ?
C189 C188 H185 109.1 . . ?
C187 C188 H186 109.1 . . ?
C189 C188 H186 109.1 . . ?
H185 C188 H186 107.8 . . ?
F61 C189 F62 104.5(9) . . ?
F61 C189 F63 104.6(9) . . ?
F62 C189 F63 107.2(10) . . ?
F61 C189 C188 112.0(9) . . ?
F62 C189 C188 107.7(10) . . ?
F63 C189 C188 119.7(10) . . ?
C147 O22 C190 133(2) . . ?
O22 C190 C191 123.5(16) . . ?
O22 C190 H187 106.4 . . ?
C191 C190 H187 106.4 . . ?
O22 C190 H188 106.4 . . ?
C191 C190 H188 106.4 . . ?
H187 C190 H188 106.5 . . ?
C192 C191 C190 114.9(17) . . ?
C192 C191 H189 108.5 . . ?
C190 C191 H189 108.5 . . ?
C192 C191 H190 108.5 . . ?
C190 C191 H190 108.5 . . ?
H189 C191 H190 107.5 . . ?
C193 C192 C191 113.3(17) . . ?
C193 C192 H191 108.9 . . ?
C191 C192 H191 108.9 . . ?
C193 C192 H192 108.9 . . ?
C191 C192 H192 108.9 . . ?
H191 C192 H192 107.7 . . ?
F65 C193 F64 109.4(18) . . ?
F65 C193 F66 106.3(18) . . ?
F64 C193 F66 101.4(18) . . ?
F65 C193 C192 112.2(18) . . ?
F64 C193 C192 110.6(18) . . ?
F66 C193 C192 116.2(18) . . ?
C115 O23 C194 128.1(12) . . ?
O23 C194 C195 115.4(13) . . ?
O23 C194 H193 108.4 . . ?
C195 C194 H193 108.4 . . ?
O23 C194 H194 108.4 . . ?
C195 C194 H194 108.4 . . ?
H193 C194 H194 107.5 . . ?
C196 C195 C194 103.7(10) . . ?
C196 C195 H195 111.0 . . ?
C194 C195 H195 111.0 . . ?
C196 C195 H196 111.0 . . ?
C194 C195 H196 111.0 . . ?
H195 C195 H196 109.0 . . ?
C197 C196 C195 113.9(12) . . ?
C197 C196 H197 108.8 . . ?
C195 C196 H197 108.8 . . ?
C197 C196 H198 108.8 . . ?
C195 C196 H198 108.8 . . ?
H197 C196 H198 107.7 . . ?
F68 C197 F67 107.9(13) . . ?
F68 C197 F69 107.7(15) . . ?
F67 C197 F69 98.7(12) . . ?
F68 C197 C196 120.4(13) . . ?
F67 C197 C196 118.9(14) . . ?
F69 C197 C196 99.8(13) . . ?
C150 O24 C198 109.3(14) . . ?
O24 C198 C199 106.2(15) . . ?
O24 C198 H199 110.5 . . ?
C199 C198 H199 110.5 . . ?
O24 C198 H200 110.5 . . ?
C199 C198 H200 110.5 . . ?
H199 C198 H200 108.7 . . ?
C200 C199 C198 117.0(16) . . ?
C200 C199 H201 108.0 . . ?
C198 C199 H201 108.0 . . ?
C200 C199 H202 108.0 . . ?
C198 C199 H202 108.0 . . ?
H201 C199 H202 107.3 . . ?
C199 C200 C201 119.1(16) . . ?
C199 C200 H203 107.6 . . ?
C201 C200 H203 107.6 . . ?
C199 C200 H204 107.6 . . ?
C201 C200 H204 107.6 . . ?
H203 C200 H204 107.0 . . ?
F70 C201 F71 103.3(15) . . ?
F70 C201 F72 106.5(14) . . ?
F71 C201 F72 108.3(15) . . ?
F70 C201 C200 115.8(15) . . ?
F71 C201 C200 112.5(15) . . ?
F72 C201 C200 110.0(15) . . ?
C118 O25 C202 119.8(13) . . ?
O25 C202 C203 107.0(11) . . ?
O25 C202 H205 110.3 . . ?
C203 C202 H205 110.3 . . ?
O25 C202 H206 110.3 . . ?
C203 C202 H206 110.3 . . ?
H205 C202 H206 108.6 . . ?
C204 C203 C202 109.4(11) . . ?
C204 C203 H207 109.8 . . ?
C202 C203 H207 109.8 . . ?
C204 C203 H208 109.8 . . ?
C202 C203 H208 109.8 . . ?
H207 C203 H208 108.2 . . ?
C205 C204 C203 111.1(10) . . ?
C205 C204 H209 109.4 . . ?
C203 C204 H209 109.4 . . ?
C205 C204 H210 109.4 . . ?
C203 C204 H210 109.4 . . ?
H209 C204 H210 108.0 . . ?
F73 C205 F74 107.6(11) . . ?
F73 C205 F75 106.5(8) . . ?
F74 C205 F75 104.1(10) . . ?
F73 C205 C204 111.2(10) . . ?
F74 C205 C204 114.6(10) . . ?
F75 C205 C204 112.2(10) . . ?
C153 O26 C206 117(2) . . ?
O26 C206 C207 109.3(16) . . ?
O26 C206 H211 109.8 . . ?
C207 C206 H211 109.8 . . ?
O26 C206 H212 109.8 . . ?
C207 C206 H212 109.8 . . ?
H211 C206 H212 108.3 . . ?
C208 C207 C206 111.0(17) . . ?
C208 C207 H213 109.4 . . ?
C206 C207 H213 109.4 . . ?
C208 C207 H214 109.4 . . ?
C206 C207 H214 109.4 . . ?
H213 C207 H214 108.0 . . ?
C209 C208 C207 116.1(15) . . ?
C209 C208 H215 108.3 . . ?
C207 C208 H215 108.3 . . ?
C209 C208 H216 108.3 . . ?
C207 C208 H216 108.3 . . ?
H215 C208 H216 107.4 . . ?
F76 C209 F77 106.5(16) . . ?
F76 C209 F78 106.4(15) . . ?
F77 C209 F78 102.8(15) . . ?
F76 C209 C208 112.7(16) . . ?
F77 C209 C208 113.1(15) . . ?
F78 C209 C208 114.4(16) . . ?
C121 O27 C210 118.6(10) . . ?
O27 C210 C211 107.8(10) . . ?
O27 C210 H217 110.1 . . ?
C211 C210 H217 110.1 . . ?
O27 C210 H218 110.1 . . ?
C211 C210 H218 110.1 . . ?
H217 C210 H218 108.5 . . ?
C210 C211 C212 108.6(8) . . ?
C210 C211 H219 110.0 . . ?
C212 C211 H219 110.0 . . ?
C210 C211 H220 110.0 . . ?
C212 C211 H220 110.0 . . ?
H219 C211 H220 108.4 . . ?
C213 C212 C211 114.0(8) . . ?
C213 C212 H221 108.8 . . ?
C211 C212 H221 108.8 . . ?
C213 C212 H222 108.8 . . ?
C211 C212 H222 108.8 . . ?
H221 C212 H222 107.7 . . ?
F79 C213 F80 106.8(8) . . ?
F79 C213 F81 100.8(8) . . ?
F80 C213 F81 105.7(7) . . ?
F79 C213 C212 112.9(8) . . ?
F80 C213 C212 115.5(7) . . ?
F81 C213 C212 113.8(8) . . ?
C156 O28 C214 108.9(18) . . ?
O28 C214 C215 106.9(16) . . ?
O28 C214 H223 110.3 . . ?
C215 C214 H223 110.3 . . ?
O28 C214 H224 110.3 . . ?
C215 C214 H224 110.3 . . ?
H223 C214 H224 108.6 . . ?
C214 C215 C216 108.1(18) . . ?
C214 C215 H225 110.1 . . ?
C216 C215 H225 110.1 . . ?
C214 C215 H226 110.1 . . ?
C216 C215 H226 110.1 . . ?
H225 C215 H226 108.4 . . ?
C217 C216 C215 104.2(15) . . ?
C217 C216 H227 110.9 . . ?
C215 C216 H227 110.9 . . ?
C217 C216 H228 110.9 . . ?
C215 C216 H228 110.9 . . ?
H227 C216 H228 108.9 . . ?
F82 C217 F83 111.5(19) . . ?
F82 C217 F84 107.5(19) . . ?
F83 C217 F84 105.0(19) . . ?
F82 C217 C216 113.7(18) . . ?
F83 C217 C216 112.6(19) . . ?
F84 C217 C216 105.9(17) . . ?
C124 O29 C218 117.3(9) . . ?
O29 C218 C219 107.6(8) . . ?
O29 C218 H229 110.2 . . ?
C219 C218 H229 110.2 . . ?
O29 C218 H230 110.2 . . ?
C219 C218 H230 110.2 . . ?
H229 C218 H230 108.5 . . ?
C220 C219 C218 111.5(8) . . ?
C220 C219 H231 109.3 . . ?
C218 C219 H231 109.3 . . ?
C220 C219 H232 109.3 . . ?
C218 C219 H232 109.3 . . ?
H231 C219 H232 108.0 . . ?
C221 C220 C219 112.5(8) . . ?
C221 C220 H233 109.1 . . ?
C219 C220 H233 109.1 . . ?
C221 C220 H234 109.1 . . ?
C219 C220 H234 109.1 . . ?
H233 C220 H234 107.8 . . ?
F85 C221 F87 106.6(9) . . ?
F85 C221 F86 106.2(9) . . ?
F87 C221 F86 105.0(9) . . ?
F85 C221 C220 112.2(9) . . ?
F87 C221 C220 113.5(9) . . ?
F86 C221 C220 112.8(9) . . ?
C159 O30 C222 121.0(16) . . ?
O30 C222 C223 108.4(14) . . ?
O30 C222 H235 110.0 . . ?
C223 C222 H235 110.0 . . ?
O30 C222 H236 110.0 . . ?
C223 C222 H236 110.0 . . ?
H235 C222 H236 108.4 . . ?
C224 C223 C222 112.5(14) . . ?
C224 C223 H237 109.1 . . ?
C222 C223 H237 109.1 . . ?
C224 C223 H238 109.1 . . ?
C222 C223 H238 109.1 . . ?
H237 C223 H238 107.8 . . ?
C225 C224 C223 113.9(14) . . ?
C225 C224 H239 108.8 . . ?
C223 C224 H239 108.8 . . ?
C225 C224 H240 108.8 . . ?
C223 C224 H240 108.8 . . ?
H239 C224 H240 107.7 . . ?
F88 C225 F89 102.9(15) . . ?
F88 C225 F90 104.1(14) . . ?
F89 C225 F90 107.7(16) . . ?
F88 C225 C224 114.0(15) . . ?
F89 C225 C224 114.3(15) . . ?
F90 C225 C224 112.9(14) . . ?
C127 O31 C226 123.5(13) . . ?
O31 C226 C227 112.1(11) . . ?
O31 C226 H241 109.2 . . ?
C227 C226 H241 109.2 . . ?
O31 C226 H242 109.2 . . ?
C227 C226 H242 109.2 . . ?
H241 C226 H242 107.9 . . ?
C226 C227 C228 110.3(13) . . ?
C226 C227 H243 109.6 . . ?
C228 C227 H243 109.6 . . ?
C226 C227 H244 109.6 . . ?
C228 C227 H244 109.6 . . ?
H243 C227 H244 108.1 . . ?
C227 C228 C229 113.4(13) . . ?
C227 C228 H245 108.9 . . ?
C229 C228 H245 108.9 . . ?
C227 C228 H246 108.9 . . ?
C229 C228 H246 108.9 . . ?
H245 C228 H246 107.7 . . ?
F91 C229 F92 105.2(15) . . ?
F91 C229 F93 99.2(15) . . ?
F92 C229 F93 114.7(18) . . ?
F91 C229 C228 112.7(14) . . ?
F92 C229 C228 118.7(16) . . ?
F93 C229 C228 104.8(14) . . ?
C162 O32 C230 117.4(19) . . ?
O32 C230 C231 115.8(16) . . ?
O32 C230 H247 108.3 . . ?
C231 C230 H247 108.3 . . ?
O32 C230 H248 108.3 . . ?
C231 C230 H248 108.3 . . ?
H247 C230 H248 107.4 . . ?
C230 C231 C232 110.2(15) . . ?
C230 C231 H249 109.6 . . ?
C232 C231 H249 109.6 . . ?
C230 C231 H250 109.6 . . ?
C232 C231 H250 109.6 . . ?
H249 C231 H250 108.1 . . ?
C231 C232 C233 112.1(14) . . ?
C231 C232 H251 109.2 . . ?
C233 C232 H251 109.2 . . ?
C231 C232 H252 109.2 . . ?
C233 C232 H252 109.2 . . ?
H251 C232 H252 107.9 . . ?
F94 C233 F95 111.2(15) . . ?
F94 C233 F96 103.4(13) . . ?
F95 C233 F96 105.1(13) . . ?
F94 C233 C232 110.6(13) . . ?
F95 C233 C232 116.4(15) . . ?
F96 C233 C232 109.2(13) . . ?
C130 O33 C234 116.1(9) . . ?
O33 C234 C235 105.9(8) . . ?
O33 C234 H253 110.6 . . ?
C235 C234 H253 110.6 . . ?
O33 C234 H254 110.6 . . ?
C235 C234 H254 110.6 . . ?
H253 C234 H254 108.7 . . ?
C236 C235 C234 110.5(8) . . ?
C236 C235 H255 109.6 . . ?
C234 C235 H255 109.6 . . ?
C236 C235 H256 109.6 . . ?
C234 C235 H256 109.6 . . ?
H255 C235 H256 108.1 . . ?
C237 C236 C235 113.5(8) . . ?
C237 C236 H257 108.9 . . ?
C235 C236 H257 108.9 . . ?
C237 C236 H258 108.9 . . ?
C235 C236 H258 108.9 . . ?
H257 C236 H258 107.7 . . ?
F97 C237 F99 106.0(7) . . ?
F97 C237 F98 110.1(8) . . ?
F99 C237 F98 103.4(8) . . ?
F97 C237 C236 112.4(8) . . ?
F99 C237 C236 109.9(8) . . ?
F98 C237 C236 114.3(8) . . ?
C165 O34 C238 121.2(15) . . ?
O34 C238 C239 112.1(14) . . ?
O34 C238 H259 109.2 . . ?
C239 C238 H259 109.2 . . ?
O34 C238 H260 109.2 . . ?
C239 C238 H260 109.2 . . ?
H259 C238 H260 107.9 . . ?
C240 C239 C238 113.5(14) . . ?
C240 C239 H261 108.9 . . ?
C238 C239 H261 108.9 . . ?
C240 C239 H262 108.9 . . ?
C238 C239 H262 108.9 . . ?
H261 C239 H262 107.7 . . ?
C241 C240 C239 119.2(15) . . ?
C241 C240 H263 107.5 . . ?
C239 C240 H263 107.5 . . ?
C241 C240 H264 107.5 . . ?
C239 C240 H264 107.5 . . ?
H263 C240 H264 107.0 . . ?
F101 C241 F100 106.0(16) . . ?
F101 C241 F102 100.6(16) . . ?
F100 C241 F102 97.0(14) . . ?
F101 C241 C240 120.5(17) . . ?
F100 C241 C240 113.5(16) . . ?
F102 C241 C240 116.1(17) . . ?
C133 O35 C242 118.3(9) . . ?
O35 C242 C243 105.8(11) . . ?
O35 C242 H265 110.6 . . ?
C243 C242 H265 110.6 . . ?
O35 C242 H266 110.6 . . ?
C243 C242 H266 110.6 . . ?
H265 C242 H266 108.7 . . ?
C244 C243 C242 111.1(12) . . ?
C244 C243 H267 109.4 . . ?
C242 C243 H267 109.4 . . ?
C244 C243 H268 109.4 . . ?
C242 C243 H268 109.4 . . ?
H267 C243 H268 108.0 . . ?
C245 C244 C243 115.5(12) . . ?
C245 C244 H269 108.4 . . ?
C243 C244 H269 108.4 . . ?
C245 C244 H270 108.4 . . ?
C243 C244 H270 108.4 . . ?
H269 C244 H270 107.5 . . ?
F103 C245 F104 106.3(11) . . ?
F103 C245 F105 100.2(12) . . ?
F104 C245 F105 109.2(13) . . ?
F103 C245 C244 121.2(13) . . ?
F104 C245 C244 109.7(11) . . ?
F105 C245 C244 109.5(11) . . ?
C168 O36 C246 119.7(12) . . ?
O36 C246 C247 110.3(14) . . ?
O36 C246 H271 109.6 . . ?
C247 C246 H271 109.6 . . ?
O36 C246 H272 109.6 . . ?
C247 C246 H272 109.6 . . ?
H271 C246 H272 108.1 . . ?
C246 C247 C248 117.0(17) . . ?
C246 C247 H273 108.0 . . ?
C248 C247 H273 108.0 . . ?
C246 C247 H274 108.0 . . ?
C248 C247 H274 108.0 . . ?
H273 C247 H274 107.3 . . ?
C249 C248 C247 116.6(15) . . ?
C249 C248 H275 108.1 . . ?
C247 C248 H275 108.1 . . ?
C249 C248 H276 108.1 . . ?
C247 C248 H276 108.1 . . ?
H275 C248 H276 107.3 . . ?
F106 C249 F107 104.7(13) . . ?
F106 C249 F108 108.7(15) . . ?
F107 C249 F108 104.8(15) . . ?
F106 C249 C248 116.6(15) . . ?
F107 C249 C248 114.9(15) . . ?
F108 C249 C248 106.5(15) . . ?
O37 C250 C251 112.1(17) . . ?
O37 C250 H277 109.2 . . ?
C251 C250 H277 109.2 . . ?
O37 C250 H278 109.2 . . ?
C251 C250 H278 109.2 . . ?
H277 C250 H278 107.9 . . ?
C252 C251 C250 112.2(18) . . ?
C252 C251 H279 109.2 . . ?
C250 C251 H279 109.2 . . ?
C252 C251 H280 109.2 . . ?
C250 C251 H280 109.2 . . ?
H279 C251 H280 107.9 . . ?
C253 C252 C251 114.0(17) . . ?
C253 C252 H281 108.7 . . ?
C251 C252 H281 108.7 . . ?
C253 C252 H282 108.7 . . ?
C251 C252 H282 108.7 . . ?
H281 C252 H282 107.6 . . ?
F109 C253 F110 105.8(18) . . ?
F109 C253 F111 102.9(19) . . ?
F110 C253 F111 105.2(18) . . ?
F109 C253 C252 116.2(18) . . ?
F110 C253 C252 115.5(18) . . ?
F111 C253 C252 110.0(19) . . ?
C255 C254 H283 109.5 . . ?
C255 C254 H284 109.5 . . ?
H283 C254 H284 109.5 . . ?
C255 C254 H285 109.5 . . ?
H283 C254 H285 109.5 . . ?
H284 C254 H285 109.5 . . ?
C256 C255 C254 116.7(9) . . ?
C256 C255 H286 108.1 . . ?
C254 C255 H286 108.1 . . ?
C256 C255 H287 108.1 . . ?
C254 C255 H287 108.1 . . ?
H286 C255 H287 107.3 . . ?
C255 C256 C257 120.7(10) . . ?
C255 C256 H288 107.2 . . ?
C257 C256 H288 107.2 . . ?
C255 C256 H289 107.2 . . ?
C257 C256 H289 107.2 . . ?
H288 C256 H289 106.8 . . ?
C258 C257 C256 119.3(12) . . ?
C258 C257 H290 107.5 . . ?
C256 C257 H290 107.5 . . ?
C258 C257 H291 107.5 . . ?
C256 C257 H291 107.5 . . ?
H290 C257 H291 107.0 . . ?
C257 C258 C259 118.4(11) . . ?
C257 C258 H292 107.7 . . ?
C259 C258 H292 107.7 . . ?
C257 C258 H293 107.7 . . ?
C259 C258 H293 107.7 . . ?
H292 C258 H293 107.1 . . ?
C258 C259 H294 109.5 . . ?
C258 C259 H295 109.5 . . ?
H294 C259 H295 109.5 . . ?
C258 C259 H296 109.5 . . ?
H294 C259 H296 109.5 . . ?
H295 C259 H296 109.5 . . ?
C261 C260 H297 109.5 . . ?
C261 C260 H298 109.5 . . ?
H297 C260 H298 109.5 . . ?
C261 C260 H299 109.5 . . ?
H297 C260 H299 109.5 . . ?
H298 C260 H299 109.5 . . ?
C262 C261 C260 120(2) . . ?
C262 C261 H300 107.4 . . ?
C260 C261 H300 107.4 . . ?
C262 C261 H301 107.4 . . ?
C260 C261 H301 107.4 . . ?
H300 C261 H301 107.0 . . ?
C261 C262 C263 128(2) . . ?
C261 C262 H302 105.2 . . ?
C263 C262 H302 105.2 . . ?
C261 C262 H303 105.2 . . ?
C263 C262 H303 105.2 . . ?
H302 C262 H303 105.9 . . ?
C264 C263 C262 131(3) . . ?
C264 C263 H304 104.5 . . ?
C262 C263 H304 104.5 . . ?
C264 C263 H305 104.5 . . ?
C262 C263 H305 104.5 . . ?
H304 C263 H305 105.7 . . ?
C263 C264 C265 128(3) . . ?
C263 C264 H306 105.4 . . ?
C265 C264 H306 105.4 . . ?
C263 C264 H307 105.4 . . ?
C265 C264 H307 105.4 . . ?
H306 C264 H307 106.0 . . ?
C264 C265 H308 109.5 . . ?
C264 C265 H309 109.5 . . ?
H308 C265 H309 109.5 . . ?
C264 C265 H310 109.5 . . ?
H308 C265 H310 109.5 . . ?
H309 C265 H310 109.5 . . ?
C267 C266 H311 109.5 . . ?
C267 C266 H312 109.5 . . ?
H311 C266 H312 109.5 . . ?
C267 C266 H313 109.5 . . ?
H311 C266 H313 109.5 . . ?
H312 C266 H313 109.5 . . ?
C268 C267 C266 106.5(9) . . ?
C268 C267 H314 110.4 . . ?
C266 C267 H314 110.4 . . ?
C268 C267 H315 110.4 . . ?
C266 C267 H315 110.4 . . ?
H314 C267 H315 108.6 . . ?
C269 C268 C267 121.5(9) . . ?
C269 C268 H316 107.0 . . ?
C267 C268 H316 107.0 . . ?
C269 C268 H317 107.0 . . ?
C267 C268 H317 107.0 . . ?
H316 C268 H317 106.7 . . ?
C270 C269 C268 125.1(12) . . ?
C270 C269 H318 106.1 . . ?
C268 C269 H318 106.1 . . ?
C270 C269 H319 106.1 . . ?
C268 C269 H319 106.1 . . ?
H318 C269 H319 106.3 . . ?
C269 C270 C271 117.8(12) . . ?
C269 C270 H320 107.9 . . ?
C271 C270 H320 107.9 . . ?
C269 C270 H321 107.9 . . ?
C271 C270 H321 107.9 . . ?
H320 C270 H321 107.2 . . ?
C270 C271 H322 109.5 . . ?
C270 C271 H323 109.5 . . ?
H322 C271 H323 109.5 . . ?
C270 C271 H324 109.5 . . ?
H322 C271 H324 109.5 . . ?
H323 C271 H324 109.5 . . ?
C273 C272 H325 109.5 . . ?
C273 C272 H326 109.5 . . ?
H325 C272 H326 109.5 . . ?
C273 C272 H327 109.5 . . ?
H325 C272 H327 109.5 . . ?
H326 C272 H327 109.5 . . ?
C274 C273 C272 112(2) . . ?
C274 C273 H328 109.2 . . ?
C272 C273 H328 109.2 . . ?
C274 C273 H329 109.2 . . ?
C272 C273 H329 109.2 . . ?
H328 C273 H329 107.9 . . ?
C275 C274 C273 138(3) . . ?
C275 C274 H330 102.6 . . ?
C273 C274 H330 102.6 . . ?
C275 C274 H331 102.6 . . ?
C273 C274 H331 102.6 . . ?
H330 C274 H331 104.9 . . ?
C274 C275 C276 140(2) . . ?
C274 C275 H332 102.1 . . ?
C276 C275 H332 102.1 . . ?
C274 C275 H333 102.1 . . ?
C276 C275 H333 102.1 . . ?
H332 C275 H333 104.8 . . ?
C275 C276 C277 119(2) . . ?
C275 C276 H334 107.5 . . ?
C277 C276 H334 107.5 . . ?
C275 C276 H335 107.5 . . ?
C277 C276 H335 107.5 . . ?
H334 C276 H335 107.0 . . ?
C276 C277 H336 109.5 . . ?
C276 C277 H337 109.5 . . ?
H336 C277 H337 109.5 . . ?
C276 C277 H338 109.5 . . ?
H336 C277 H338 109.5 . . ?
H337 C277 H338 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 1.491(7) . ?
C1 C6 1.524(7) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C12 1.518(6) . ?
C2 C9 1.527(6) . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C18 1.516(6) . ?
C3 C15 1.529(7) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 C21 1.510(6) . ?
C4 C24 1.521(6) . ?
C4 H7 0.9900 . ?
C4 H8 0.9900 . ?
C5 C30 1.518(7) . ?
C5 C27 1.524(6) . ?
C5 H9 0.9900 . ?
C5 H10 0.9900 . ?
C6 C11 1.374(7) . ?
C6 C7 1.387(7) . ?
C7 C8 1.393(7) . ?
C7 O1 1.414(9) . ?
C7 O2 1.425(10) . ?
C8 C9 1.357(7) . ?
C8 H11 0.9500 . ?
C9 C10 1.392(6) . ?
C10 O3 1.378(6) . ?
C10 C11 1.395(6) . ?
C11 H12 0.9500 . ?
C12 C13 1.389(6) . ?
C12 C17 1.391(7) . ?
C13 O4 1.374(6) . ?
C13 C14 1.398(6) . ?
C14 C15 1.374(7) . ?
C14 H13 0.9500 . ?
C15 C16 1.398(7) . ?
C16 C17 1.384(7) . ?
C16 O6 1.401(11) . ?
C16 O5 1.408(10) . ?
C17 H14 0.9500 . ?
C18 C23 1.379(6) . ?
C18 C19 1.397(6) . ?
C19 O7 1.375(5) . ?
C19 C20 1.387(6) . ?
C20 C21 1.394(6) . ?
C20 H15 0.9500 . ?
C21 C22 1.391(6) . ?
C22 O8 1.379(5) . ?
C22 C23 1.398(6) . ?
C23 H16 0.9500 . ?
C24 C25 1.382(6) . ?
C24 C29 1.393(6) . ?
C25 O9 1.399(10) . ?
C25 O10 1.402(11) . ?
C25 C26 1.405(6) . ?
C26 C27 1.370(6) . ?
C26 H17 0.9500 . ?
C27 C28 1.375(7) . ?
C28 O11 1.401(8) . ?
C28 C29 1.403(6) . ?
C28 O12 1.435(13) . ?
C29 H18 0.9500 . ?
C30 C35 1.381(7) . ?
C30 C31 1.388(8) . ?
C31 C32 1.386(8) . ?
C31 O13 1.400(9) . ?
C31 O14 1.410(13) . ?
C32 C33 1.388(7) . ?
C32 H19 0.9500 . ?
C33 C34 1.390(7) . ?
C34 O15 1.382(8) . ?
C34 C35 1.403(7) . ?
C34 O16 1.406(14) . ?
C35 H20 0.9500 . ?
O1 C36 1.443(10) . ?
C36 C37 1.506(11) . ?
C36 H21 0.9900 . ?
C36 H22 0.9900 . ?
C37 C38 1.477(13) . ?
C37 H23 0.9900 . ?
C37 H24 0.9900 . ?
C38 C39 1.481(12) . ?
C38 H25 0.9900 . ?
C38 H26 0.9900 . ?
C39 F2 1.296(11) . ?
C39 F1 1.317(12) . ?
C39 F3 1.356(12) . ?
O2 C40 1.430(15) . ?
C40 C41 1.510(15) . ?
C40 H27 0.9900 . ?
C40 H28 0.9900 . ?
C41 C42 1.48(2) . ?
C41 H29 0.9900 . ?
C41 H30 0.9900 . ?
C42 C43 1.44(2) . ?
C42 H31 0.9900 . ?
C42 H32 0.9900 . ?
C43 F4 1.310(18) . ?
C43 F5 1.323(17) . ?
C43 F6 1.343(17) . ?
O3 C44 1.428(5) . ?
C44 C45 1.495(7) . ?
C44 H33 0.9900 . ?
C44 H34 0.9900 . ?
C45 C46 1.517(7) . ?
C45 H35 0.9900 . ?
C45 H36 0.9900 . ?
C46 C47 1.456(9) . ?
C46 H37 0.9900 . ?
C46 H38 0.9900 . ?
C47 F8 1.321(8) . ?
C47 F9 1.329(7) . ?
C47 F7 1.335(6) . ?
O4 C48 1.418(6) . ?
C48 C49 1.552(9) . ?
C48 H39 0.9900 . ?
C48 H40 0.9900 . ?
C49 C50 1.445(8) . ?
C49 H41 0.9900 . ?
C49 H42 0.9900 . ?
C50 C51 1.537(10) . ?
C50 H43 0.9900 . ?
C50 H44 0.9900 . ?
C51 F11 1.288(9) . ?
C51 F10 1.319(9) . ?
C51 F12 1.361(8) . ?
O5 C52 1.439(10) . ?
C52 C53 1.514(11) . ?
C52 H45 0.9900 . ?
C52 H46 0.9900 . ?
C53 C54 1.506(10) . ?
C53 H47 0.9900 . ?
C53 H48 0.9900 . ?
C54 C55 1.474(12) . ?
C54 H49 0.9900 . ?
C54 H50 0.9900 . ?
C55 F13 1.309(11) . ?
C55 F14 1.337(11) . ?
C55 F15 1.350(12) . ?
O6 C56 1.436(12) . ?
C56 C57 1.509(12) . ?
C56 H51 0.9900 . ?
C56 H52 0.9900 . ?
C57 C58 1.499(12) . ?
C57 H53 0.9900 . ?
C57 H54 0.9900 . ?
C58 C59 1.483(12) . ?
C58 H55 0.9900 . ?
C58 H56 0.9900 . ?
C59 F16 1.323(11) . ?
C59 F17 1.330(11) . ?
C59 F18 1.345(12) . ?
O7 C60 1.427(6) . ?
C60 C61 1.496(7) . ?
C60 H57 0.9900 . ?
C60 H58 0.9900 . ?
C61 C62 1.513(8) . ?
C61 H59 0.9900 . ?
C61 H60 0.9900 . ?
C62 C63 1.468(9) . ?
C62 H61 0.9900 . ?
C62 H62 0.9900 . ?
C63 F20 1.340(10) . ?
C63 F19 1.349(9) . ?
C63 F21 1.352(8) . ?
O8 C64 1.430(5) . ?
C64 C65 1.523(7) . ?
C64 H63 0.9900 . ?
C64 H64 0.9900 . ?
C65 C66 1.502(8) . ?
C65 H65 0.9900 . ?
C65 H66 0.9900 . ?
C66 C67 1.503(9) . ?
C66 H67 0.9900 . ?
C66 H68 0.9900 . ?
C67 F22 1.318(8) . ?
C67 F24 1.342(8) . ?
C67 F23 1.356(9) . ?
O9 C68 1.419(11) . ?
C68 C69 1.508(12) . ?
C68 H69 0.9900 . ?
C68 H70 0.9900 . ?
C69 C70 1.425(13) . ?
C69 H71 0.9900 . ?
C69 H72 0.9900 . ?
C70 C71 1.509(12) . ?
C70 H73 0.9900 . ?
C70 H74 0.9900 . ?
C71 F25 1.299(12) . ?
C71 F26 1.325(11) . ?
C71 F27 1.373(13) . ?
O10 C72 1.428(12) . ?
C72 C73 1.503(12) . ?
C72 H75 0.9900 . ?
C72 H76 0.9900 . ?
C73 C74 1.493(11) . ?
C73 H77 0.9900 . ?
C73 H78 0.9900 . ?
C74 C75 1.474(11) . ?
C74 H79 0.9900 . ?
C74 H80 0.9900 . ?
C75 F28 1.307(10) . ?
C75 F29 1.316(12) . ?
C75 F30 1.367(11) . ?
O11 C76 1.410(9) . ?
C76 C77 1.520(9) . ?
C76 H81 0.9900 . ?
C76 H82 0.9900 . ?
C77 C78 1.522(9) . ?
C77 H83 0.9900 . ?
C77 H84 0.9900 . ?
C78 C79 1.506(11) . ?
C78 H85 0.9900 . ?
C78 H86 0.9900 . ?
C79 F31 1.304(11) . ?
C79 F32 1.320(11) . ?
C79 F33 1.334(12) . ?
O12 C80 1.433(13) . ?
C80 C81 1.523(13) . ?
C80 H87 0.9900 . ?
C80 H88 0.9900 . ?
C81 C82 1.463(14) . ?
C81 H89 0.9900 . ?
C81 H90 0.9900 . ?
C82 C83 1.488(13) . ?
C82 H91 0.9900 . ?
C82 H92 0.9900 . ?
C83 F34 1.311(13) . ?
C83 F35 1.326(13) . ?
C83 F36 1.359(13) . ?
O13 C84 1.405(12) . ?
C84 C85 1.527(12) . ?
C84 H93 0.9900 . ?
C84 H94 0.9900 . ?
C85 C86 1.478(12) . ?
C85 H95 0.9900 . ?
C85 H96 0.9900 . ?
C86 C87 1.471(12) . ?
C86 H97 0.9900 . ?
C86 H98 0.9900 . ?
C87 F37 1.309(12) . ?
C87 F39 1.348(12) . ?
C87 F38 1.355(12) . ?
O14 C88 1.425(13) . ?
C88 C89 1.516(14) . ?
C88 H99 0.9900 . ?
C88 H100 0.9900 . ?
C89 C90 1.482(14) . ?
C89 H101 0.9900 . ?
C89 H102 0.9900 . ?
C90 C91 1.481(14) . ?
C90 H103 0.9900 . ?
C90 H104 0.9900 . ?
C91 F40 1.315(14) . ?
C91 F41 1.325(14) . ?
C91 F42 1.365(14) . ?
O15 C92 1.425(8) . ?
C92 C93 1.517(10) . ?
C92 H105 0.9900 . ?
C92 H106 0.9900 . ?
C93 C94 1.494(9) . ?
C93 H107 0.9900 . ?
C93 H108 0.9900 . ?
C94 C95 1.492(9) . ?
C94 H109 0.9900 . ?
C94 H110 0.9900 . ?
C95 F43 1.321(8) . ?
C95 F45 1.338(9) . ?
C95 F44 1.348(9) . ?
O16 C96 1.444(14) . ?
C96 C97 1.517(14) . ?
C96 H111 0.9900 . ?
C96 H112 0.9900 . ?
C97 C98 1.502(14) . ?
C97 H113 0.9900 . ?
C97 H114 0.9900 . ?
C98 C99 1.468(13) . ?
C98 H115 0.9900 . ?
C98 H116 0.9900 . ?
C99 F46 1.331(13) . ?
C99 F47 1.338(14) . ?
C99 F48 1.360(13) . ?
C100 C105 1.489(11) . ?
C100 C132 1.512(11) . ?
C100 H117 0.9900 . ?
C100 H118 0.9900 . ?
C101 C111 1.512(12) . ?
C101 C108 1.520(12) . ?
C101 H119 0.9900 . ?
C101 H120 0.9900 . ?
C102 C114 1.525(12) . ?
C102 C117 1.531(12) . ?
C102 H121 0.9900 . ?
C102 H122 0.9900 . ?
C103 C123 1.510(11) . ?
C103 C120 1.512(12) . ?
C103 H123 0.9900 . ?
C103 H124 0.9900 . ?
C104 C129 1.514(10) . ?
C104 C126 1.525(10) . ?
C104 H125 0.9900 . ?
C104 H126 0.9900 . ?
C105 C106 1.384(11) . ?
C105 C110 1.390(12) . ?
C106 O17 1.372(12) . ?
C106 C107 1.378(13) . ?
C107 C108 1.368(12) . ?
C107 H127 0.9500 . ?
C108 C109 1.417(10) . ?
C109 O19 1.380(10) . ?
C109 C110 1.386(12) . ?
C110 H128 0.9500 . ?
C111 C116 1.386(12) . ?
C111 C112 1.399(10) . ?
C112 C113 1.371(12) . ?
C112 O21 1.372(12) . ?
C113 C114 1.373(12) . ?
C113 H129 0.9500 . ?
C114 C115 1.392(11) . ?
C115 O23 1.377(11) . ?
C115 C116 1.383(13) . ?
C116 H130 0.9500 . ?
C117 C118 1.366(10) . ?
C117 C122 1.374(12) . ?
C118 O25 1.388(11) . ?
C118 C119 1.390(12) . ?
C119 C120 1.392(12) . ?
C119 H131 0.9500 . ?
C120 C121 1.408(10) . ?
C121 O27 1.394(11) . ?
C121 C122 1.405(12) . ?
C122 H132 0.9500 . ?
C123 C124 1.388(10) . ?
C123 C128 1.401(11) . ?
C124 C125 1.375(11) . ?
C124 O29 1.401(10) . ?
C125 C126 1.389(11) . ?
C125 H133 0.9500 . ?
C126 C127 1.383(12) . ?
C127 C128 1.390(11) . ?
C127 O31 1.392(11) . ?
C128 H134 0.9500 . ?
C129 C130 1.384(13) . ?
C129 C134 1.387(12) . ?
C130 C131 1.382(13) . ?
C130 O33 1.395(11) . ?
C131 C132 1.387(11) . ?
C131 H135 0.9500 . ?
C132 C133 1.386(11) . ?
C133 C134 1.367(12) . ?
C133 O37 1.397(10) . ?
C133 O35 1.397(10) . ?
C134 H136 0.9500 . ?
C135 C140 1.486(15) . ?
C135 C167 1.501(16) . ?
C135 H137 0.9900 . ?
C135 H138 0.9900 . ?
C136 C146 1.513(15) . ?
C136 C143 1.521(16) . ?
C136 H139 0.9900 . ?
C136 H140 0.9900 . ?
C137 C149 1.526(15) . ?
C137 C152 1.534(15) . ?
C137 H141 0.9900 . ?
C137 H142 0.9900 . ?
C138 C155 1.504(14) . ?
C138 C158 1.516(15) . ?
C138 H143 0.9900 . ?
C138 H144 0.9900 . ?
C139 C164 1.509(16) . ?
C139 C161 1.529(14) . ?
C139 H145 0.9900 . ?
C139 H146 0.9900 . ?
C140 C141 1.387(15) . ?
C140 C145 1.404(17) . ?
C141 O18 1.380(14) . ?
C141 C142 1.380(17) . ?
C142 C143 1.372(17) . ?
C142 H147 0.9500 . ?
C143 C144 1.413(15) . ?
C144 C145 1.392(17) . ?
C144 O20 1.395(14) . ?
C145 H148 0.9500 . ?
C146 C151 1.396(17) . ?
C146 C147 1.416(15) . ?
C147 C148 1.392(16) . ?
C147 O22 1.433(15) . ?
C148 C149 1.374(16) . ?
C148 H149 0.9500 . ?
C149 C150 1.372(15) . ?
C150 O24 1.368(14) . ?
C150 C151 1.389(16) . ?
C151 H150 0.9500 . ?
C152 C153 1.377(15) . ?
C152 C157 1.384(16) . ?
C153 C154 1.398(16) . ?
C153 O26 1.401(14) . ?
C154 C155 1.385(15) . ?
C154 H151 0.9500 . ?
C155 C156 1.395(15) . ?
C156 O28 1.379(14) . ?
C156 C157 1.401(15) . ?
C157 H152 0.9500 . ?
C158 C159 1.394(15) . ?
C158 C163 1.404(16) . ?
C159 C160 1.384(16) . ?
C159 O30 1.398(14) . ?
C160 C161 1.390(16) . ?
C160 H153 0.9500 . ?
C161 C162 1.381(16) . ?
C162 O32 1.385(14) . ?
C162 C163 1.389(15) . ?
C163 H154 0.9500 . ?
C164 C169 1.385(18) . ?
C164 C165 1.390(17) . ?
C165 C166 1.379(17) . ?
C165 O34 1.400(14) . ?
C166 C167 1.380(17) . ?
C166 H155 0.9500 . ?
C167 C168 1.380(16) . ?
C168 C169 1.355(17) . ?
C168 O36 1.408(17) . ?
C169 H156 0.9500 . ?
O17 C170 1.435(10) . ?
C170 C171 1.521(11) . ?
C170 H157 0.9900 . ?
C170 H158 0.9900 . ?
C171 C172 1.435(12) . ?
C171 H159 0.9900 . ?
C171 H160 0.9900 . ?
C172 C173 1.483(11) . ?
C172 H161 0.9900 . ?
C172 H162 0.9900 . ?
C173 F50 1.302(10) . ?
C173 F49 1.316(10) . ?
C173 F51 1.328(10) . ?
O18 C174 1.436(14) . ?
C174 C175 1.503(14) . ?
C174 H163 0.9900 . ?
C174 H164 0.9900 . ?
C175 C176 1.472(13) . ?
C175 H165 0.9900 . ?
C175 H166 0.9900 . ?
C176 C177 1.476(13) . ?
C176 H167 0.9900 . ?
C176 H168 0.9900 . ?
C177 F52 1.324(13) . ?
C177 F53 1.332(14) . ?
C177 F54 1.351(14) . ?
O19 C178 1.439(9) . ?
C178 C179 1.509(10) . ?
C178 H169 0.9900 . ?
C178 H170 0.9900 . ?
C179 C180 1.507(10) . ?
C179 H171 0.9900 . ?
C179 H172 0.9900 . ?
C180 C181 1.478(11) . ?
C180 H173 0.9900 . ?
C180 H174 0.9900 . ?
C181 F55 1.327(10) . ?
C181 F56 1.348(10) . ?
C181 F57 1.354(10) . ?
O20 C182 1.428(13) . ?
C182 C183 1.505(13) . ?
C182 H175 0.9900 . ?
C182 H176 0.9900 . ?
C183 C184 1.504(14) . ?
C183 H177 0.9900 . ?
C183 H178 0.9900 . ?
C184 C185 1.480(13) . ?
C184 H179 0.9900 . ?
C184 H180 0.9900 . ?
C185 F58 1.312(13) . ?
C185 F59 1.337(13) . ?
C185 F60 1.354(13) . ?
O21 C186 1.452(12) . ?
C186 C187 1.498(10) . ?
C186 H181 0.9900 . ?
C186 H182 0.9900 . ?
C187 C188 1.459(11) . ?
C187 H183 0.9900 . ?
C187 H184 0.9900 . ?
C188 C189 1.503(11) . ?
C188 H185 0.9900 . ?
C188 H186 0.9900 . ?
C189 F61 1.330(11) . ?
C189 F62 1.331(11) . ?
C189 F63 1.341(11) . ?
O22 C190 1.450(13) . ?
C190 C191 1.501(14) . ?
C190 H187 0.9900 . ?
C190 H188 0.9900 . ?
C191 C192 1.497(14) . ?
C191 H189 0.9900 . ?
C191 H190 0.9900 . ?
C192 C193 1.479(14) . ?
C192 H191 0.9900 . ?
C192 H192 0.9900 . ?
C193 F65 1.328(14) . ?
C193 F64 1.342(14) . ?
C193 F66 1.374(15) . ?
O23 C194 1.428(11) . ?
C194 C195 1.560(13) . ?
C194 H193 0.9900 . ?
C194 H194 0.9900 . ?
C195 C196 1.477(12) . ?
C195 H195 0.9900 . ?
C195 H196 0.9900 . ?
C196 C197 1.444(12) . ?
C196 H197 0.9900 . ?
C196 H198 0.9900 . ?
C197 F68 1.311(13) . ?
C197 F67 1.322(11) . ?
C197 F69 1.351(12) . ?
O24 C198 1.427(13) . ?
C198 C199 1.508(14) . ?
C198 H199 0.9900 . ?
C198 H200 0.9900 . ?
C199 C200 1.455(13) . ?
C199 H201 0.9900 . ?
C199 H202 0.9900 . ?
C200 C201 1.456(13) . ?
C200 H203 0.9900 . ?
C200 H204 0.9900 . ?
C201 F70 1.325(14) . ?
C201 F71 1.353(14) . ?
C201 F72 1.360(14) . ?
O25 C202 1.424(10) . ?
C202 C203 1.538(11) . ?
C202 H205 0.9900 . ?
C202 H206 0.9900 . ?
C203 C204 1.500(11) . ?
C203 H207 0.9900 . ?
C203 H208 0.9900 . ?
C204 C205 1.477(11) . ?
C204 H209 0.9900 . ?
C204 H210 0.9900 . ?
C205 F73 1.322(11) . ?
C205 F74 1.343(10) . ?
C205 F75 1.353(10) . ?
O26 C206 1.431(14) . ?
C206 C207 1.528(14) . ?
C206 H211 0.9900 . ?
C206 H212 0.9900 . ?
C207 C208 1.483(14) . ?
C207 H213 0.9900 . ?
C207 H214 0.9900 . ?
C208 C209 1.465(13) . ?
C208 H215 0.9900 . ?
C208 H216 0.9900 . ?
C209 F76 1.323(13) . ?
C209 F77 1.339(13) . ?
C209 F78 1.350(14) . ?
O27 C210 1.446(10) . ?
C210 C211 1.520(11) . ?
C210 H217 0.9900 . ?
C210 H218 0.9900 . ?
C211 C212 1.541(9) . ?
C211 H219 0.9900 . ?
C211 H220 0.9900 . ?
C212 C213 1.432(9) . ?
C212 H221 0.9900 . ?
C212 H222 0.9900 . ?
C213 F79 1.330(9) . ?
C213 F80 1.350(9) . ?
C213 F81 1.359(9) . ?
O28 C214 1.438(14) . ?
C214 C215 1.509(14) . ?
C214 H223 0.9900 . ?
C214 H224 0.9900 . ?
C215 C216 1.535(15) . ?
C215 H225 0.9900 . ?
C215 H226 0.9900 . ?
C216 C217 1.477(14) . ?
C216 H227 0.9900 . ?
C216 H228 0.9900 . ?
C217 F82 1.304(14) . ?
C217 F83 1.317(14) . ?
C217 F84 1.369(15) . ?
O29 C218 1.428(9) . ?
C218 C219 1.516(10) . ?
C218 H229 0.9900 . ?
C218 H230 0.9900 . ?
C219 C220 1.516(10) . ?
C219 H231 0.9900 . ?
C219 H232 0.9900 . ?
C220 C221 1.467(11) . ?
C220 H233 0.9900 . ?
C220 H234 0.9900 . ?
C221 F85 1.336(10) . ?
C221 F87 1.337(11) . ?
C221 F86 1.343(10) . ?
O30 C222 1.435(13) . ?
C222 C223 1.512(13) . ?
C222 H235 0.9900 . ?
C222 H236 0.9900 . ?
C223 C224 1.499(13) . ?
C223 H237 0.9900 . ?
C223 H238 0.9900 . ?
C224 C225 1.467(13) . ?
C224 H239 0.9900 . ?
C224 H240 0.9900 . ?
C225 F88 1.340(13) . ?
C225 F89 1.345(13) . ?
C225 F90 1.353(13) . ?
O31 C226 1.426(11) . ?
C226 C227 1.472(12) . ?
C226 H241 0.9900 . ?
C226 H242 0.9900 . ?
C227 C228 1.483(12) . ?
C227 H243 0.9900 . ?
C227 H244 0.9900 . ?
C228 C229 1.493(13) . ?
C228 H245 0.9900 . ?
C228 H246 0.9900 . ?
C229 F91 1.306(13) . ?
C229 F92 1.346(14) . ?
C229 F93 1.376(14) . ?
O32 C230 1.438(14) . ?
C230 C231 1.484(13) . ?
C230 H247 0.9900 . ?
C230 H248 0.9900 . ?
C231 C232 1.485(13) . ?
C231 H249 0.9900 . ?
C231 H250 0.9900 . ?
C232 C233 1.498(13) . ?
C232 H251 0.9900 . ?
C232 H252 0.9900 . ?
C233 F94 1.309(13) . ?
C233 F95 1.309(13) . ?
C233 F96 1.362(14) . ?
O33 C234 1.440(10) . ?
C234 C235 1.515(10) . ?
C234 H253 0.9900 . ?
C234 H254 0.9900 . ?
C235 C236 1.498(10) . ?
C235 H255 0.9900 . ?
C235 H256 0.9900 . ?
C236 C237 1.474(10) . ?
C236 H257 0.9900 . ?
C236 H258 0.9900 . ?
C237 F97 1.314(9) . ?
C237 F99 1.334(10) . ?
C237 F98 1.339(9) . ?
O34 C238 1.430(13) . ?
C238 C239 1.507(14) . ?
C238 H259 0.9900 . ?
C238 H260 0.9900 . ?
C239 C240 1.485(13) . ?
C239 H261 0.9900 . ?
C239 H262 0.9900 . ?
C240 C241 1.465(13) . ?
C240 H263 0.9900 . ?
C240 H264 0.9900 . ?
C241 F101 1.328(14) . ?
C241 F100 1.341(14) . ?
C241 F102 1.384(14) . ?
O35 C242 1.428(12) . ?
C242 C243 1.533(13) . ?
C242 H265 0.9900 . ?
C242 H266 0.9900 . ?
C243 C244 1.493(12) . ?
C243 H267 0.9900 . ?
C243 H268 0.9900 . ?
C244 C245 1.447(12) . ?
C244 H269 0.9900 . ?
C244 H270 0.9900 . ?
C245 F103 1.309(12) . ?
C245 F104 1.337(12) . ?
C245 F105 1.368(12) . ?
O36 C246 1.439(13) . ?
C246 C247 1.498(14) . ?
C246 H271 0.9900 . ?
C246 H272 0.9900 . ?
C247 C248 1.499(14) . ?
C247 H273 0.9900 . ?
C247 H274 0.9900 . ?
C248 C249 1.451(13) . ?
C248 H275 0.9900 . ?
C248 H276 0.9900 . ?
C249 F106 1.318(13) . ?
C249 F107 1.326(13) . ?
C249 F108 1.400(14) . ?
O37 C250 1.427(14) . ?
C250 C251 1.523(14) . ?
C250 H277 0.9900 . ?
C250 H278 0.9900 . ?
C251 C252 1.481(15) . ?
C251 H279 0.9900 . ?
C251 H280 0.9900 . ?
C252 C253 1.479(14) . ?
C252 H281 0.9900 . ?
C252 H282 0.9900 . ?
C253 F109 1.303(14) . ?
C253 F110 1.323(14) . ?
C253 F111 1.354(15) . ?
C254 C255 1.596(11) . ?
C254 H283 0.9800 . ?
C254 H284 0.9800 . ?
C254 H285 0.9800 . ?
C255 C256 1.454(10) . ?
C255 H286 0.9900 . ?
C255 H287 0.9900 . ?
C256 C257 1.477(11) . ?
C256 H288 0.9900 . ?
C256 H289 0.9900 . ?
C257 C258 1.442(13) . ?
C257 H290 0.9900 . ?
C257 H291 0.9900 . ?
C258 C259 1.542(13) . ?
C258 H292 0.9900 . ?
C258 H293 0.9900 . ?
C259 H294 0.9800 . ?
C259 H295 0.9800 . ?
C259 H296 0.9800 . ?
C260 C261 1.585(17) . ?
C260 H297 0.9800 . ?
C260 H298 0.9800 . ?
C260 H299 0.9800 . ?
C261 C262 1.425(17) . ?
C261 H300 0.9900 . ?
C261 H301 0.9900 . ?
C262 C263 1.444(17) . ?
C262 H302 0.9900 . ?
C262 H303 0.9900 . ?
C263 C264 1.401(18) . ?
C263 H304 0.9900 . ?
C263 H305 0.9900 . ?
C264 C265 1.525(19) . ?
C264 H306 0.9900 . ?
C264 H307 0.9900 . ?
C265 H308 0.9800 . ?
C265 H309 0.9800 . ?
C265 H310 0.9800 . ?
C266 C267 1.594(13) . ?
C266 H311 0.9800 . ?
C266 H312 0.9800 . ?
C266 H313 0.9800 . ?
C267 C268 1.465(10) . ?
C267 H314 0.9900 . ?
C267 H315 0.9900 . ?
C268 C269 1.424(12) . ?
C268 H316 0.9900 . ?
C268 H317 0.9900 . ?
C269 C270 1.416(13) . ?
C269 H318 0.9900 . ?
C269 H319 0.9900 . ?
C270 C271 1.520(13) . ?
C270 H320 0.9900 . ?
C270 H321 0.9900 . ?
C271 H322 0.9800 . ?
C271 H323 0.9800 . ?
C271 H324 0.9800 . ?
C272 C273 1.596(18) . ?
C272 H325 0.9800 . ?
C272 H326 0.9800 . ?
C272 H327 0.9800 . ?
C273 C274 1.433(17) . ?
C273 H328 0.9900 . ?
C273 H329 0.9900 . ?
C274 C275 1.408(16) . ?
C274 H330 0.9900 . ?
C274 H331 0.9900 . ?
C275 C276 1.419(17) . ?
C275 H332 0.9900 . ?
C275 H333 0.9900 . ?
C276 C277 1.526(18) . ?
C276 H334 0.9900 . ?
C276 H335 0.9900 . ?
C277 H336 0.9800 . ?
C277 H337 0.9800 . ?
C277 H338 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 C11 -85.0(6) . . . . ?
C33 C1 C6 C7 93.2(6) . . . . ?
C11 C6 C7 C8 0.7(8) . . . . ?
C1 C6 C7 C8 -177.6(5) . . . . ?
C11 C6 C7 O1 165.6(6) . . . . ?
C1 C6 C7 O1 -12.7(8) . . . . ?
C11 C6 C7 O2 -163.5(6) . . . . ?
C1 C6 C7 O2 18.2(9) . . . . ?
C6 C7 C8 C9 1.0(8) . . . . ?
O1 C7 C8 C9 -162.5(6) . . . . ?
O2 C7 C8 C9 164.6(6) . . . . ?
C7 C8 C9 C10 -0.9(7) . . . . ?
C7 C8 C9 C2 176.7(5) . . . . ?
C12 C2 C9 C8 -90.2(6) . . . . ?
C12 C2 C9 C10 87.4(5) . . . . ?
C8 C9 C10 O3 178.9(4) . . . . ?
C2 C9 C10 O3 1.3(6) . . . . ?
C8 C9 C10 C11 -0.9(7) . . . . ?
C2 C9 C10 C11 -178.5(4) . . . . ?
C7 C6 C11 C10 -2.5(7) . . . . ?
C1 C6 C11 C10 175.9(4) . . . . ?
O3 C10 C11 C6 -177.1(4) . . . . ?
C9 C10 C11 C6 2.6(7) . . . . ?
C9 C2 C12 C13 87.9(5) . . . . ?
C9 C2 C12 C17 -91.1(5) . . . . ?
C17 C12 C13 O4 177.4(4) . . . . ?
C2 C12 C13 O4 -1.6(6) . . . . ?
C17 C12 C13 C14 -1.3(6) . . . . ?
C2 C12 C13 C14 179.7(4) . . . . ?
O4 C13 C14 C15 -175.6(4) . . . . ?
C12 C13 C14 C15 3.0(6) . . . . ?
C13 C14 C15 C16 -2.2(6) . . . . ?
C13 C14 C15 C3 176.5(4) . . . . ?
C18 C3 C15 C14 -89.8(5) . . . . ?
C18 C3 C15 C16 88.9(5) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C3 C15 C16 C17 -178.9(4) . . . . ?
C14 C15 C16 O6 172.8(11) . . . . ?
C3 C15 C16 O6 -5.9(12) . . . . ?
C14 C15 C16 O5 -175.8(7) . . . . ?
C3 C15 C16 O5 5.5(8) . . . . ?
C15 C16 C17 C12 1.8(7) . . . . ?
O6 C16 C17 C12 -172.0(10) . . . . ?
O5 C16 C17 C12 176.1(9) . . . . ?
C13 C12 C17 C16 -1.0(6) . . . . ?
C2 C12 C17 C16 178.0(4) . . . . ?
C15 C3 C18 C23 -92.3(5) . . . . ?
C15 C3 C18 C19 86.3(5) . . . . ?
C23 C18 C19 O7 -179.2(4) . . . . ?
C3 C18 C19 O7 2.3(6) . . . . ?
C23 C18 C19 C20 0.8(6) . . . . ?
C3 C18 C19 C20 -177.8(4) . . . . ?
O7 C19 C20 C21 -179.0(4) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C19 C20 C21 C22 -2.1(6) . . . . ?
C19 C20 C21 C4 177.1(4) . . . . ?
C24 C4 C21 C22 91.3(5) . . . . ?
C24 C4 C21 C20 -87.9(5) . . . . ?
C20 C21 C22 O8 179.6(4) . . . . ?
C4 C21 C22 O8 0.4(6) . . . . ?
C20 C21 C22 C23 1.1(6) . . . . ?
C4 C21 C22 C23 -178.1(4) . . . . ?
C19 C18 C23 C22 -1.7(6) . . . . ?
C3 C18 C23 C22 176.9(4) . . . . ?
O8 C22 C23 C18 -177.6(4) . . . . ?
C21 C22 C23 C18 0.7(6) . . . . ?
C21 C4 C24 C25 91.1(5) . . . . ?
C21 C4 C24 C29 -87.3(5) . . . . ?
C29 C24 C25 O9 172.0(10) . . . . ?
C4 C24 C25 O9 -6.4(11) . . . . ?
C29 C24 C25 O10 -172.2(10) . . . . ?
C4 C24 C25 O10 9.4(11) . . . . ?
C29 C24 C25 C26 0.1(7) . . . . ?
C4 C24 C25 C26 -178.3(4) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
O9 C25 C26 C27 -171.5(10) . . . . ?
O10 C25 C26 C27 171.5(12) . . . . ?
C25 C26 C27 C28 -0.9(7) . . . . ?
C25 C26 C27 C5 178.4(4) . . . . ?
C30 C5 C27 C26 -88.6(6) . . . . ?
C30 C5 C27 C28 90.7(6) . . . . ?
C26 C27 C28 O11 -179.0(8) . . . . ?
C5 C27 C28 O11 1.7(9) . . . . ?
C26 C27 C28 C29 0.2(7) . . . . ?
C5 C27 C28 C29 -179.1(4) . . . . ?
C26 C27 C28 O12 176.7(14) . . . . ?
C5 C27 C28 O12 -2.6(15) . . . . ?
C25 C24 C29 C28 -0.9(6) . . . . ?
C4 C24 C29 C28 177.6(4) . . . . ?
C27 C28 C29 C24 0.7(7) . . . . ?
O11 C28 C29 C24 179.8(9) . . . . ?
O12 C28 C29 C24 -176.4(11) . . . . ?
C27 C5 C30 C35 -89.9(6) . . . . ?
C27 C5 C30 C31 88.1(6) . . . . ?
C35 C30 C31 C32 1.1(7) . . . . ?
C5 C30 C31 C32 -177.0(4) . . . . ?
C35 C30 C31 O13 -172.2(7) . . . . ?
C5 C30 C31 O13 9.8(9) . . . . ?
C35 C30 C31 O14 171.5(10) . . . . ?
C5 C30 C31 O14 -6.5(12) . . . . ?
C30 C31 C32 C33 0.3(7) . . . . ?
O13 C31 C32 C33 173.5(7) . . . . ?
O14 C31 C32 C33 -167.5(12) . . . . ?
C31 C32 C33 C34 -1.5(7) . . . . ?
C31 C32 C33 C1 177.2(4) . . . . ?
C6 C1 C33 C32 -91.8(6) . . . . ?
C6 C1 C33 C34 86.8(5) . . . . ?
C32 C33 C34 O15 -178.9(10) . . . . ?
C1 C33 C34 O15 2.5(12) . . . . ?
C32 C33 C34 C35 1.3(6) . . . . ?
C1 C33 C34 C35 -177.4(4) . . . . ?
C32 C33 C34 O16 178(2) . . . . ?
C1 C33 C34 O16 0(2) . . . . ?
C31 C30 C35 C34 -1.2(7) . . . . ?
C5 C30 C35 C34 176.8(4) . . . . ?
O15 C34 C35 C30 -179.8(10) . . . . ?
C33 C34 C35 C30 0.1(7) . . . . ?
O16 C34 C35 C30 -176(3) . . . . ?
C6 C7 O1 C36 -172.3(8) . . . . ?
C8 C7 O1 C36 -8.0(12) . . . . ?
C7 O1 C36 C37 175.9(10) . . . . ?
O1 C36 C37 C38 61.0(16) . . . . ?
C36 C37 C38 C39 -172.3(12) . . . . ?
C37 C38 C39 F2 65.7(19) . . . . ?
C37 C38 C39 F1 -173.2(14) . . . . ?
C37 C38 C39 F3 -55.1(19) . . . . ?
C6 C7 O2 C40 161.7(8) . . . . ?
C8 C7 O2 C40 -2.4(13) . . . . ?
C7 O2 C40 C41 -179.8(9) . . . . ?
O2 C40 C41 C42 -66.5(16) . . . . ?
C40 C41 C42 C43 -57(2) . . . . ?
C41 C42 C43 F4 -159.8(17) . . . . ?
C41 C42 C43 F5 77(2) . . . . ?
C41 C42 C43 F6 -39(3) . . . . ?
C9 C10 O3 C44 176.1(4) . . . . ?
C11 C10 O3 C44 -4.2(6) . . . . ?
C10 O3 C44 C45 174.3(4) . . . . ?
O3 C44 C45 C46 177.0(4) . . . . ?
C44 C45 C46 C47 167.4(5) . . . . ?
C45 C46 C47 F8 -69.2(6) . . . . ?
C45 C46 C47 F9 53.8(7) . . . . ?
C45 C46 C47 F7 171.5(5) . . . . ?
C12 C13 O4 C48 177.2(5) . . . . ?
C14 C13 O4 C48 -4.2(7) . . . . ?
C13 O4 C48 C49 168.4(4) . . . . ?
O4 C48 C49 C50 63.7(7) . . . . ?
C48 C49 C50 C51 175.2(6) . . . . ?
C49 C50 C51 F11 66.7(9) . . . . ?
C49 C50 C51 F10 -171.4(7) . . . . ?
C49 C50 C51 F12 -53.2(9) . . . . ?
C17 C16 O5 C52 12.3(16) . . . . ?
C15 C16 O5 C52 -172.8(9) . . . . ?
C16 O5 C52 C53 174.6(10) . . . . ?
O5 C52 C53 C54 180.0(10) . . . . ?
C52 C53 C54 C55 174.1(9) . . . . ?
C53 C54 C55 F13 175.1(9) . . . . ?
C53 C54 C55 F14 -62.0(13) . . . . ?
C53 C54 C55 F15 57.4(12) . . . . ?
C17 C16 O6 C56 3(2) . . . . ?
C15 C16 O6 C56 -170.1(13) . . . . ?
C16 O6 C56 C57 169.0(15) . . . . ?
O6 C56 C57 C58 51.7(17) . . . . ?
C56 C57 C58 C59 174.4(12) . . . . ?
C57 C58 C59 F16 178.4(12) . . . . ?
C57 C58 C59 F17 57.9(16) . . . . ?
C57 C58 C59 F18 -64.1(17) . . . . ?
C20 C19 O7 C60 -5.2(6) . . . . ?
C18 C19 O7 C60 174.8(4) . . . . ?
C19 O7 C60 C61 -179.1(4) . . . . ?
O7 C60 C61 C62 59.8(6) . . . . ?
C60 C61 C62 C63 -178.5(6) . . . . ?
C61 C62 C63 F20 59.6(9) . . . . ?
C61 C62 C63 F19 -178.9(6) . . . . ?
C61 C62 C63 F21 -58.5(9) . . . . ?
C21 C22 O8 C64 178.8(4) . . . . ?
C23 C22 O8 C64 -2.8(6) . . . . ?
C22 O8 C64 C65 173.3(4) . . . . ?
O8 C64 C65 C66 62.1(6) . . . . ?
C64 C65 C66 C67 -178.9(5) . . . . ?
C65 C66 C67 F22 178.6(6) . . . . ?
C65 C66 C67 F24 -60.3(9) . . . . ?
C65 C66 C67 F23 57.7(8) . . . . ?
C24 C25 O9 C68 -178.1(11) . . . . ?
C26 C25 O9 C68 -6(2) . . . . ?
C25 O9 C68 C69 169.8(14) . . . . ?
O9 C68 C69 C70 70.0(17) . . . . ?
C68 C69 C70 C71 178.5(12) . . . . ?
C69 C70 C71 F25 -178.9(14) . . . . ?
C69 C70 C71 F26 53.9(19) . . . . ?
C69 C70 C71 F27 -63.7(19) . . . . ?
C24 C25 O10 C72 174.4(11) . . . . ?
C26 C25 O10 C72 3(2) . . . . ?
C25 O10 C72 C73 174.5(13) . . . . ?
O10 C72 C73 C74 -176.4(12) . . . . ?
C72 C73 C74 C75 -175.3(11) . . . . ?
C73 C74 C75 F28 169.7(10) . . . . ?
C73 C74 C75 F29 -64.1(14) . . . . ?
C73 C74 C75 F30 51.3(14) . . . . ?
C27 C28 O11 C76 -175.3(9) . . . . ?
C29 C28 O11 C76 5.6(16) . . . . ?
C28 O11 C76 C77 175.6(10) . . . . ?
O11 C76 C77 C78 -175.2(10) . . . . ?
C76 C77 C78 C79 178.3(9) . . . . ?
C77 C78 C79 F31 -171.2(10) . . . . ?
C77 C78 C79 F32 -58.6(13) . . . . ?
C77 C78 C79 F33 62.7(13) . . . . ?
C27 C28 O12 C80 -176(2) . . . . ?
C29 C28 O12 C80 1(3) . . . . ?
C28 O12 C80 C81 166(2) . . . . ?
O12 C80 C81 C82 70(3) . . . . ?
C80 C81 C82 C83 177.5(17) . . . . ?
C81 C82 C83 F34 164.0(19) . . . . ?
C81 C82 C83 F35 54(3) . . . . ?
C81 C82 C83 F36 -82(2) . . . . ?
C32 C31 O13 C84 33.8(17) . . . . ?
C30 C31 O13 C84 -153.0(14) . . . . ?
C31 O13 C84 C85 173.4(13) . . . . ?
O13 C84 C85 C86 -175.2(17) . . . . ?
C84 C85 C86 C87 -167.2(17) . . . . ?
C85 C86 C87 F37 179.4(16) . . . . ?
C85 C86 C87 F39 54(2) . . . . ?
C85 C86 C87 F38 -63(2) . . . . ?
C32 C31 O14 C88 -10(2) . . . . ?
C30 C31 O14 C88 -178.9(15) . . . . ?
C31 O14 C88 C89 172(2) . . . . ?
O14 C88 C89 C90 172(3) . . . . ?
C88 C89 C90 C91 177(3) . . . . ?
C89 C90 C91 F40 177(3) . . . . ?
C89 C90 C91 F41 -60(3) . . . . ?
C89 C90 C91 F42 58(3) . . . . ?
C33 C34 O15 C92 178.3(12) . . . . ?
C35 C34 O15 C92 -2(2) . . . . ?
C34 O15 C92 C93 175.5(14) . . . . ?
O15 C92 C93 C94 62.0(17) . . . . ?
C92 C93 C94 C95 171.7(11) . . . . ?
C93 C94 C95 F43 177.7(10) . . . . ?
C93 C94 C95 F45 -60.8(12) . . . . ?
C93 C94 C95 F44 56.9(13) . . . . ?
C33 C34 O16 C96 -175(2) . . . . ?
C35 C34 O16 C96 2(4) . . . . ?
C34 O16 C96 C97 -176(3) . . . . ?
O16 C96 C97 C98 50(4) . . . . ?
C96 C97 C98 C99 -156(2) . . . . ?
C97 C98 C99 F46 64(3) . . . . ?
C97 C98 C99 F47 -55(3) . . . . ?
C97 C98 C99 F48 -177(2) . . . . ?
C132 C100 C105 C106 92.0(12) . . . . ?
C132 C100 C105 C110 -86.6(11) . . . . ?
C110 C105 C106 O17 178.9(11) . . . . ?
C100 C105 C106 O17 0.3(16) . . . . ?
C110 C105 C106 C107 2.8(17) . . . . ?
C100 C105 C106 C107 -175.8(10) . . . . ?
O17 C106 C107 C108 -176.7(12) . . . . ?
C105 C106 C107 C108 -1.0(19) . . . . ?
C106 C107 C108 C109 -0.9(17) . . . . ?
C106 C107 C108 C101 179.6(10) . . . . ?
C111 C101 C108 C107 -96.2(12) . . . . ?
C111 C101 C108 C109 84.2(11) . . . . ?
C107 C108 C109 O19 178.2(10) . . . . ?
C101 C108 C109 O19 -2.2(15) . . . . ?
C107 C108 C109 C110 0.9(16) . . . . ?
C101 C108 C109 C110 -179.5(9) . . . . ?
O19 C109 C110 C105 -176.1(10) . . . . ?
C108 C109 C110 C105 1.0(17) . . . . ?
C106 C105 C110 C109 -2.8(17) . . . . ?
C100 C105 C110 C109 175.9(9) . . . . ?
C108 C101 C111 C116 -98.6(12) . . . . ?
C108 C101 C111 C112 84.0(13) . . . . ?
C116 C111 C112 C113 -0.4(19) . . . . ?
C101 C111 C112 C113 177.1(12) . . . . ?
C116 C111 C112 O21 -173.3(14) . . . . ?
C101 C111 C112 O21 4.1(19) . . . . ?
O21 C112 C113 C114 174.3(16) . . . . ?
C111 C112 C113 C114 2(2) . . . . ?
C112 C113 C114 C115 -2(2) . . . . ?
C112 C113 C114 C102 173.6(13) . . . . ?
C117 C102 C114 C113 -79.9(14) . . . . ?
C117 C102 C114 C115 95.6(13) . . . . ?
C113 C114 C115 O23 -179.7(12) . . . . ?
C102 C114 C115 O23 4.8(18) . . . . ?
C113 C114 C115 C116 1(2) . . . . ?
C102 C114 C115 C116 -175.0(11) . . . . ?
O23 C115 C116 C111 -178.7(12) . . . . ?
C114 C115 C116 C111 1(2) . . . . ?
C112 C111 C116 C115 -1.1(18) . . . . ?
C101 C111 C116 C115 -178.5(11) . . . . ?
C114 C102 C117 C118 88.7(14) . . . . ?
C114 C102 C117 C122 -86.0(13) . . . . ?
C122 C117 C118 O25 179.3(15) . . . . ?
C102 C117 C118 O25 5(2) . . . . ?
C122 C117 C118 C119 -1(2) . . . . ?
C102 C117 C118 C119 -175.8(13) . . . . ?
C117 C118 C119 C120 4(3) . . . . ?
O25 C118 C119 C120 -177.1(16) . . . . ?
C118 C119 C120 C121 -3(2) . . . . ?
C118 C119 C120 C103 176.8(13) . . . . ?
C123 C103 C120 C119 -89.7(16) . . . . ?
C123 C103 C120 C121 89.6(16) . . . . ?
C119 C120 C121 O27 180.0(15) . . . . ?
C103 C120 C121 O27 1(2) . . . . ?
C119 C120 C121 C122 -1(2) . . . . ?
C103 C120 C121 C122 -179.8(13) . . . . ?
C118 C117 C122 C121 -2(2) . . . . ?
C102 C117 C122 C121 172.9(12) . . . . ?
O27 C121 C122 C117 -177.9(15) . . . . ?
C120 C121 C122 C117 3(2) . . . . ?
C120 C103 C123 C124 84.7(14) . . . . ?
C120 C103 C123 C128 -96.0(14) . . . . ?
C128 C123 C124 C125 -2(2) . . . . ?
C103 C123 C124 C125 177.7(11) . . . . ?
C128 C123 C124 O29 -179.2(12) . . . . ?
C103 C123 C124 O29 0.1(18) . . . . ?
C123 C124 C125 C126 1.2(18) . . . . ?
O29 C124 C125 C126 178.7(11) . . . . ?
C124 C125 C126 C127 -0.1(17) . . . . ?
C124 C125 C126 C104 176.8(9) . . . . ?
C129 C104 C126 C127 91.1(12) . . . . ?
C129 C104 C126 C125 -85.7(11) . . . . ?
C125 C126 C127 C128 -1(2) . . . . ?
C104 C126 C127 C128 -177.5(12) . . . . ?
C125 C126 C127 O31 179.5(11) . . . . ?
C104 C126 C127 O31 2.6(18) . . . . ?
C126 C127 C128 C123 0(2) . . . . ?
O31 C127 C128 C123 -179.8(14) . . . . ?
C124 C123 C128 C127 1(2) . . . . ?
C103 C123 C128 C127 -178.6(12) . . . . ?
C126 C104 C129 C130 88.5(11) . . . . ?
C126 C104 C129 C134 -86.7(10) . . . . ?
C134 C129 C130 C131 -0.4(16) . . . . ?
C104 C129 C130 C131 -175.7(9) . . . . ?
C134 C129 C130 O33 -178.6(11) . . . . ?
C104 C129 C130 O33 6.1(16) . . . . ?
C129 C130 C131 C132 1.6(17) . . . . ?
O33 C130 C131 C132 179.6(12) . . . . ?
C130 C131 C132 C133 -1.9(14) . . . . ?
C130 C131 C132 C100 176.7(9) . . . . ?
C105 C100 C132 C133 91.8(10) . . . . ?
C105 C100 C132 C131 -86.7(11) . . . . ?
C131 C132 C133 C134 1.1(14) . . . . ?
C100 C132 C133 C134 -177.4(8) . . . . ?
C131 C132 C133 O35 -179.3(7) . . . . ?
C100 C132 C133 O35 2.2(12) . . . . ?
C132 C133 C134 C129 0.0(15) . . . . ?
O35 C133 C134 C129 -179.6(8) . . . . ?
C130 C129 C134 C133 -0.4(16) . . . . ?
C104 C129 C134 C133 175.1(7) . . . . ?
C167 C135 C140 C141 95(2) . . . . ?
C167 C135 C140 C145 -89(2) . . . . ?
C145 C140 C141 O18 -178(2) . . . . ?
C135 C140 C141 O18 -2(4) . . . . ?
C145 C140 C141 C142 4(4) . . . . ?
C135 C140 C141 C142 -180(2) . . . . ?
O18 C141 C142 C143 -179(2) . . . . ?
C140 C141 C142 C143 -1(4) . . . . ?
C141 C142 C143 C144 -1(4) . . . . ?
C141 C142 C143 C136 -179.8(19) . . . . ?
C146 C136 C143 C142 -95(2) . . . . ?
C146 C136 C143 C144 86(2) . . . . ?
C142 C143 C144 C145 -1(3) . . . . ?
C136 C143 C144 C145 178.2(18) . . . . ?
C142 C143 C144 O20 -180(2) . . . . ?
C136 C143 C144 O20 -1(3) . . . . ?
O20 C144 C145 C140 -177(2) . . . . ?
C143 C144 C145 C140 4(3) . . . . ?
C141 C140 C145 C144 -6(3) . . . . ?
C135 C140 C145 C144 177.8(18) . . . . ?
C143 C136 C146 C151 -91(2) . . . . ?
C143 C136 C146 C147 86(2) . . . . ?
C151 C146 C147 C148 -1(3) . . . . ?
C136 C146 C147 C148 -178.3(19) . . . . ?
C151 C146 C147 O22 162(2) . . . . ?
C136 C146 C147 O22 -15(3) . . . . ?
C146 C147 C148 C149 2(4) . . . . ?
O22 C147 C148 C149 -161(3) . . . . ?
C147 C148 C149 C150 -1(4) . . . . ?
C147 C148 C149 C137 174(2) . . . . ?
C152 C137 C149 C150 91(2) . . . . ?
C152 C137 C149 C148 -84(3) . . . . ?
C148 C149 C150 O24 -178(2) . . . . ?
C137 C149 C150 O24 6(3) . . . . ?
C148 C149 C150 C151 -1(4) . . . . ?
C137 C149 C150 C151 -176(2) . . . . ?
O24 C150 C151 C146 179(2) . . . . ?
C149 C150 C151 C146 1(4) . . . . ?
C147 C146 C151 C150 0(4) . . . . ?
C136 C146 C151 C150 176.6(19) . . . . ?
C149 C137 C152 C153 90(3) . . . . ?
C149 C137 C152 C157 -87(2) . . . . ?
C157 C152 C153 C154 1(4) . . . . ?
C137 C152 C153 C154 -175(2) . . . . ?
C157 C152 C153 O26 180(3) . . . . ?
C137 C152 C153 O26 3(4) . . . . ?
C152 C153 C154 C155 -2(5) . . . . ?
O26 C153 C154 C155 180(3) . . . . ?
C153 C154 C155 C156 3(4) . . . . ?
C153 C154 C155 C138 179(2) . . . . ?
C158 C138 C155 C154 -92(3) . . . . ?
C158 C138 C155 C156 83(3) . . . . ?
C154 C155 C156 O28 177(3) . . . . ?
C138 C155 C156 O28 2(4) . . . . ?
C154 C155 C156 C157 -4(4) . . . . ?
C138 C155 C156 C157 -180(2) . . . . ?
C153 C152 C157 C156 -2(4) . . . . ?
C137 C152 C157 C156 174(2) . . . . ?
O28 C156 C157 C152 -178(3) . . . . ?
C155 C156 C157 C152 4(4) . . . . ?
C155 C138 C158 C159 88(3) . . . . ?
C155 C138 C158 C163 -93(3) . . . . ?
C163 C158 C159 C160 -1(4) . . . . ?
C138 C158 C159 C160 178(2) . . . . ?
C163 C158 C159 O30 -180(2) . . . . ?
C138 C158 C159 O30 -1(3) . . . . ?
C158 C159 C160 C161 3(4) . . . . ?
O30 C159 C160 C161 -178(2) . . . . ?
C159 C160 C161 C162 -4(3) . . . . ?
C159 C160 C161 C139 176.9(18) . . . . ?
C164 C139 C161 C162 95(2) . . . . ?
C164 C139 C161 C160 -86(2) . . . . ?
C160 C161 C162 O32 179(2) . . . . ?
C139 C161 C162 O32 -2(3) . . . . ?
C160 C161 C162 C163 4(4) . . . . ?
C139 C161 C162 C163 -177(2) . . . . ?
C161 C162 C163 C158 -2(4) . . . . ?
O32 C162 C163 C158 -177(2) . . . . ?
C159 C158 C163 C162 0(4) . . . . ?
C138 C158 C163 C162 -178(2) . . . . ?
C161 C139 C164 C169 -88(2) . . . . ?
C161 C139 C164 C165 84(2) . . . . ?
C169 C164 C165 C166 -6(3) . . . . ?
C139 C164 C165 C166 -178.1(16) . . . . ?
C169 C164 C165 O34 177.7(17) . . . . ?
C139 C164 C165 O34 5(3) . . . . ?
C164 C165 C166 C167 6(3) . . . . ?
O34 C165 C166 C167 -178.1(18) . . . . ?
C165 C166 C167 C168 -5(3) . . . . ?
C165 C166 C167 C135 172.4(15) . . . . ?
C140 C135 C167 C168 92(2) . . . . ?
C140 C135 C167 C166 -85(2) . . . . ?
C166 C167 C168 C169 5(3) . . . . ?
C135 C167 C168 C169 -172.4(16) . . . . ?
C166 C167 C168 O36 177.7(16) . . . . ?
C135 C167 C168 O36 1(2) . . . . ?
C167 C168 C169 C164 -5(3) . . . . ?
O36 C168 C169 C164 -177.6(17) . . . . ?
C165 C164 C169 C168 6(3) . . . . ?
C139 C164 C169 C168 178.2(15) . . . . ?
C107 C106 O17 C170 -23(2) . . . . ?
C105 C106 O17 C170 160.6(11) . . . . ?
C106 O17 C170 C171 171.4(12) . . . . ?
O17 C170 C171 C172 56.6(18) . . . . ?
C170 C171 C172 C173 179.6(11) . . . . ?
C171 C172 C173 F50 74.4(16) . . . . ?
C171 C172 C173 F49 -168.5(13) . . . . ?
C171 C172 C173 F51 -50.1(17) . . . . ?
C142 C141 O18 C174 -1(4) . . . . ?
C140 C141 O18 C174 -179(2) . . . . ?
C141 O18 C174 C175 166(2) . . . . ?
O18 C174 C175 C176 65(3) . . . . ?
C174 C175 C176 C177 -171.4(17) . . . . ?
C175 C176 C177 F52 175.0(18) . . . . ?
C175 C176 C177 F53 51(2) . . . . ?
C175 C176 C177 F54 -69(2) . . . . ?
C110 C109 O19 C178 -11.8(17) . . . . ?
C108 C109 O19 C178 171.0(10) . . . . ?
C109 O19 C178 C179 176.2(10) . . . . ?
O19 C178 C179 C180 168.2(9) . . . . ?
C178 C179 C180 C181 -179.2(9) . . . . ?
C179 C180 C181 F55 177.3(10) . . . . ?
C179 C180 C181 F56 -63.2(13) . . . . ?
C179 C180 C181 F57 56.2(13) . . . . ?
C145 C144 O20 C182 -9(4) . . . . ?
C143 C144 O20 C182 169.5(19) . . . . ?
C144 O20 C182 C183 177(2) . . . . ?
O20 C182 C183 C184 168.9(19) . . . . ?
C182 C183 C184 C185 -176(2) . . . . ?
C183 C184 C185 F58 -179(2) . . . . ?
C183 C184 C185 F59 -58(2) . . . . ?
C183 C184 C185 F60 59(2) . . . . ?
C113 C112 O21 C186 -8(2) . . . . ?
C111 C112 O21 C186 165.0(12) . . . . ?
C112 O21 C186 C187 87.9(18) . . . . ?
O21 C186 C187 C188 60.3(16) . . . . ?
C186 C187 C188 C189 175.1(10) . . . . ?
C187 C188 C189 F61 54.9(14) . . . . ?
C187 C188 C189 F62 169.3(11) . . . . ?
C187 C188 C189 F63 -68.0(15) . . . . ?
C148 C147 O22 C190 -6(5) . . . . ?
C146 C147 O22 C190 -169(3) . . . . ?
C147 O22 C190 C191 164(3) . . . . ?
O22 C190 C191 C192 -174(3) . . . . ?
C190 C191 C192 C193 88(3) . . . . ?
C191 C192 C193 F65 158(2) . . . . ?
C191 C192 C193 F64 -79(2) . . . . ?
C191 C192 C193 F66 36(3) . . . . ?
C116 C115 O23 C194 7(3) . . . . ?
C114 C115 O23 C194 -172.3(18) . . . . ?
C115 O23 C194 C195 161.9(15) . . . . ?
O23 C194 C195 C196 -177.4(18) . . . . ?
C194 C195 C196 C197 -174.7(17) . . . . ?
C195 C196 C197 F68 -47(2) . . . . ?
C195 C196 C197 F67 175.7(15) . . . . ?
C195 C196 C197 F69 70.0(17) . . . . ?
C149 C150 O24 C198 171(2) . . . . ?
C151 C150 O24 C198 -7(3) . . . . ?
C150 O24 C198 C199 -148(2) . . . . ?
O24 C198 C199 C200 -155(2) . . . . ?
C198 C199 C200 C201 75(3) . . . . ?
C199 C200 C201 F70 -59(2) . . . . ?
C199 C200 C201 F71 -177.7(17) . . . . ?
C199 C200 C201 F72 61(2) . . . . ?
C117 C118 O25 C202 171.3(18) . . . . ?
C119 C118 O25 C202 -8(3) . . . . ?
C118 O25 C202 C203 -170.5(17) . . . . ?
O25 C202 C203 C204 52(2) . . . . ?
C202 C203 C204 C205 176.7(14) . . . . ?
C203 C204 C205 F73 -179.9(13) . . . . ?
C203 C204 C205 F74 57.8(18) . . . . ?
C203 C204 C205 F75 -60.7(16) . . . . ?
C152 C153 O26 C206 172(3) . . . . ?
C154 C153 O26 C206 -9(6) . . . . ?
C153 O26 C206 C207 177(3) . . . . ?
O26 C206 C207 C208 67(4) . . . . ?
C206 C207 C208 C209 -175(2) . . . . ?
C207 C208 C209 F76 179(2) . . . . ?
C207 C208 C209 F77 58(3) . . . . ?
C207 C208 C209 F78 -60(3) . . . . ?
C122 C121 O27 C210 -1(3) . . . . ?
C120 C121 O27 C210 178.5(17) . . . . ?
C121 O27 C210 C211 176.9(16) . . . . ?
O27 C210 C211 C212 179.2(15) . . . . ?
C210 C211 C212 C213 177.4(13) . . . . ?
C211 C212 C213 F79 176.5(9) . . . . ?
C211 C212 C213 F80 -60.2(12) . . . . ?
C211 C212 C213 F81 62.4(11) . . . . ?
C155 C156 O28 C214 179(3) . . . . ?
C157 C156 O28 C214 0(5) . . . . ?
C156 O28 C214 C215 172(4) . . . . ?
O28 C214 C215 C216 -174(4) . . . . ?
C214 C215 C216 C217 177(3) . . . . ?
C215 C216 C217 F82 167(3) . . . . ?
C215 C216 C217 F83 -65(3) . . . . ?
C215 C216 C217 F84 49(3) . . . . ?
C125 C124 O29 C218 -1.4(19) . . . . ?
C123 C124 O29 C218 176.2(12) . . . . ?
C124 O29 C218 C219 -178.7(12) . . . . ?
O29 C218 C219 C220 179.8(12) . . . . ?
C218 C219 C220 C221 -176.3(11) . . . . ?
C219 C220 C221 F85 178.4(11) . . . . ?
C219 C220 C221 F87 57.6(14) . . . . ?
C219 C220 C221 F86 -61.7(14) . . . . ?
C160 C159 O30 C222 5(4) . . . . ?
C158 C159 O30 C222 -177(2) . . . . ?
C159 O30 C222 C223 -179(2) . . . . ?
O30 C222 C223 C224 -178(2) . . . . ?
C222 C223 C224 C225 173(2) . . . . ?
C223 C224 C225 F88 -176(2) . . . . ?
C223 C224 C225 F89 -58(3) . . . . ?
C223 C224 C225 F90 66(3) . . . . ?
C126 C127 O31 C226 -175.2(12) . . . . ?
C128 C127 O31 C226 5(2) . . . . ?
C127 O31 C226 C227 -85.9(19) . . . . ?
O31 C226 C227 C228 -71(2) . . . . ?
C226 C227 C228 C229 -174.8(15) . . . . ?
C227 C228 C229 F91 -169.2(18) . . . . ?
C227 C228 C229 F92 67(2) . . . . ?
C227 C228 C229 F93 -62(2) . . . . ?
C161 C162 O32 C230 -168.1(18) . . . . ?
C163 C162 O32 C230 7(3) . . . . ?
C162 O32 C230 C231 -86(3) . . . . ?
O32 C230 C231 C232 -52(3) . . . . ?
C230 C231 C232 C233 -153(2) . . . . ?
C231 C232 C233 F94 178.1(19) . . . . ?
C231 C232 C233 F95 50(2) . . . . ?
C231 C232 C233 F96 -69(2) . . . . ?
C131 C130 O33 C234 0(2) . . . . ?
C129 C130 O33 C234 178.4(9) . . . . ?
C130 O33 C234 C235 175.9(11) . . . . ?
O33 C234 C235 C236 -174.4(10) . . . . ?
C234 C235 C236 C237 178.1(10) . . . . ?
C235 C236 C237 F97 -176.5(9) . . . . ?
C235 C236 C237 F99 65.7(12) . . . . ?
C235 C236 C237 F98 -50.0(14) . . . . ?
C166 C165 O34 C238 5(3) . . . . ?
C164 C165 O34 C238 -178.6(18) . . . . ?
C165 O34 C238 C239 176(2) . . . . ?
O34 C238 C239 C240 175(2) . . . . ?
C238 C239 C240 C241 162(2) . . . . ?
C239 C240 C241 F101 45(3) . . . . ?
C239 C240 C241 F100 172(2) . . . . ?
C239 C240 C241 F102 -77(3) . . . . ?
C134 C133 O35 C242 4.2(19) . . . . ?
C132 C133 O35 C242 -175.4(16) . . . . ?
C133 O35 C242 C243 177.7(14) . . . . ?
O35 C242 C243 C244 164.1(18) . . . . ?
C242 C243 C244 C245 78(2) . . . . ?
C243 C244 C245 F103 167.8(14) . . . . ?
C243 C244 C245 F104 -67.8(17) . . . . ?
C243 C244 C245 F105 52.0(17) . . . . ?
C169 C168 O36 C246 -9(3) . . . . ?
C167 C168 O36 C246 178.4(18) . . . . ?
C168 O36 C246 C247 173.8(16) . . . . ?
O36 C246 C247 C248 67(3) . . . . ?
C246 C247 C248 C249 -119(2) . . . . ?
C247 C248 C249 F106 -170.5(18) . . . . ?
C247 C248 C249 F107 -47(2) . . . . ?
C247 C248 C249 F108 68(2) . . . . ?
O37 C250 C251 C252 -57(4) . . . . ?
C250 C251 C252 C253 -167(3) . . . . ?
C251 C252 C253 F109 -45(4) . . . . ?
C251 C252 C253 F110 -170(3) . . . . ?
C251 C252 C253 F111 72(4) . . . . ?
C254 C255 C256 C257 -174.4(13) . . . . ?
C255 C256 C257 C258 -176.7(11) . . . . ?
C256 C257 C258 C259 176.4(13) . . . . ?
C260 C261 C262 C263 -172(4) . . . . ?
C261 C262 C263 C264 -170(5) . . . . ?
C262 C263 C264 C265 173(5) . . . . ?
C266 C267 C268 C269 174.3(12) . . . . ?
C267 C268 C269 C270 37.4(19) . . . . ?
C268 C269 C270 C271 177.1(14) . . . . ?
C272 C273 C274 C275 172(4) . . . . ?
C273 C274 C275 C276 59(8) . . . . ?
C274 C275 C276 C277 164(5) . . . . ?
