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#$Date: 2025-07-06 16:55:39 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/45/1574543.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_1574543
loop_
_publ_author_name
'Li, Zhi-Ao'
'Zhu, Ke-Lin'
'Yao, Nai-Te'
'Liang, Jiaqi'
'Shang, Yi-Ling'
'Zhang, Ye'
'Gong, Han-Yuan'
_publ_section_title
;
 Enantiomer-enriched π-extended helicenes with a perylene core from
 binaphthol: axial-to-helical chirality transfer with a stepwise Scholl
 reaction mechanism
;
_journal_issue                   22
_journal_name_full               'Chemical Science'
_journal_page_first              9978
_journal_page_last               9987
_journal_paper_doi               10.1039/D5SC01498K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C136.12 H142.25 Cl2.25 O2'
_chemical_formula_weight         1890.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-18 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                95.8580(10)
_cell_angle_beta                 100.3070(10)
_cell_angle_gamma                99.5330(10)
_cell_formula_units_Z            4
_cell_length_a                   14.47660(10)
_cell_length_b                   26.9600(2)
_cell_length_c                   32.5283(2)
_cell_measurement_reflns_used    38807
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      62.499
_cell_measurement_theta_min      1.677
_cell_volume                     12204.09(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            159940
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        62.499
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         1.677
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73880
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_description       prism
_exptl_crystal_F_000             4053
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2741
_refine_ls_number_reflns         38807
_refine_ls_number_restraints     1221
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.1003
_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)+(0.1657P)²+21.7500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.2874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32538
_reflns_number_total             38807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01498k4.cif
_cod_data_source_block           c_sq
_cod_depositor_comments
'Adding full bibliography for 1574540--1574544.cif.'
_cod_database_code               1574543
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
C00B C -0.2970(10) 0.1685(4) 0.5190(6) 0.121(2) Uani 0.5 1 d D . P A 2
H00A H -0.260927 0.161267 0.545477 0.182 Uiso 0.5 1 calc R U P A 2
H00B H -0.363402 0.168602 0.521549 0.182 Uiso 0.5 1 calc R U P A 2
H00C H -0.295595 0.142238 0.496014 0.182 Uiso 0.5 1 calc R U P A 2
C1 C 0.1814(2) 0.24187(12) 0.45736(10) 0.0336(7) Uani 1 1 d . . . . .
C2 C 0.1461(2) 0.22695(12) 0.49244(10) 0.0354(7) Uani 1 1 d . . . . .
C02B C -0.1182(6) 0.1204(6) 0.6164(4) 0.0998(19) Uani 0.5 1 d D U P B 2
H02A H -0.134828 0.106599 0.586395 0.150 Uiso 0.5 1 calc R U P B 2
H02B H -0.165184 0.103459 0.631147 0.150 Uiso 0.5 1 calc R U P B 2
H02C H -0.118204 0.156921 0.619535 0.150 Uiso 0.5 1 calc R U P B 2
C3 C 0.2083(2) 0.21469(12) 0.52718(10) 0.0367(7) Uani 1 1 d . . . . .
C03B C 0.0098(8) 0.1323(5) 0.6821(2) 0.0998(19) Uani 0.5 1 d D U P B 2
H03A H 0.014216 0.169223 0.685457 0.150 Uiso 0.5 1 calc R U P B 2
H03B H -0.038808 0.116991 0.696881 0.150 Uiso 0.5 1 calc R U P B 2
H03C H 0.071801 0.124305 0.694133 0.150 Uiso 0.5 1 calc R U P B 2
C4 C 0.3070(2) 0.22557(12) 0.53006(10) 0.0360(7) Uani 1 1 d . . . . .
C04B C -0.0248(10) 0.0538(3) 0.6302(4) 0.0998(19) Uani 0.5 1 d D U P B 2
H04A H -0.042619 0.040263 0.600146 0.150 Uiso 0.5 1 calc R U P B 2
H04B H 0.037173 0.045723 0.642156 0.150 Uiso 0.5 1 calc R U P B 2
H04C H -0.073435 0.038410 0.644905 0.150 Uiso 0.5 1 calc R U P B 2
C5 C 0.3437(2) 0.24943(12) 0.49754(10) 0.0350(7) Uani 1 1 d . . . . .
C6 C 0.2818(2) 0.24878(12) 0.45878(10) 0.0335(7) Uani 1 1 d . . . . .
C06B C 0.6029(17) 0.2002(9) 0.7023(4) 0.067(6) Uani 0.5 1 d D U P C 2
H06A H 0.616906 0.236344 0.699377 0.101 Uiso 0.5 1 calc R U P C 2
H06B H 0.543174 0.192719 0.712635 0.101 Uiso 0.5 1 calc R U P C 2
H06C H 0.655219 0.191922 0.722476 0.101 Uiso 0.5 1 calc R U P C 2
C7 C 0.1171(2) 0.25323(12) 0.41962(10) 0.0334(7) Uani 1 1 d . . . . .
C07B C 0.5707(17) 0.1114(3) 0.6626(8) 0.073(6) Uani 0.5 1 d D U P C 2
H07A H 0.510125 0.103200 0.672111 0.110 Uiso 0.5 1 calc R U P C 2
H07B H 0.565695 0.091846 0.634892 0.110 Uiso 0.5 1 calc R U P C 2
H07C H 0.622199 0.102641 0.682871 0.110 Uiso 0.5 1 calc R U P C 2
C8 C 0.1396(2) 0.29752(12) 0.40240(10) 0.0376(7) Uani 1 1 d . . . . .
H8A H 0.191112 0.323308 0.417185 0.045 Uiso 1 1 calc R U . . .
C08B C 0.6878(7) 0.1799(11) 0.6443(7) 0.073(7) Uani 0.5 1 d D U P C 2
H08A H 0.702982 0.216170 0.641956 0.110 Uiso 0.5 1 calc R U P C 2
H08B H 0.738745 0.170870 0.664647 0.110 Uiso 0.5 1 calc R U P C 2
H08C H 0.682241 0.160076 0.616669 0.110 Uiso 0.5 1 calc R U P C 2
C9 C 0.0883(2) 0.30485(13) 0.36399(11) 0.0394(7) Uani 1 1 d . . . . .
H9A H 0.105591 0.335581 0.352952 0.047 Uiso 1 1 calc R U . . .
C10 C 0.0118(2) 0.26828(12) 0.34109(10) 0.0390(7) Uani 1 1 d D . . . .
C10B C 0.6090(8) 0.4589(4) 0.5067(4) 0.108(2) Uani 0.5 1 d D U P D 2
H10A H 0.577372 0.449780 0.476945 0.162 Uiso 0.5 1 calc R U P D 2
H10B H 0.560973 0.462420 0.523954 0.162 Uiso 0.5 1 calc R U P D 2
H10C H 0.654186 0.491116 0.510189 0.162 Uiso 0.5 1 calc R U P D 2
C11 C -0.0135(2) 0.22540(13) 0.35997(11) 0.0387(7) Uani 1 1 d . . . . .
H11A H -0.066919 0.200283 0.345939 0.046 Uiso 1 1 calc R U . . .
C11B C 0.7093(9) 0.4347(6) 0.5667(3) 0.108(2) Uani 0.5 1 d D U P D 2
H11B H 0.659655 0.439123 0.582943 0.162 Uiso 0.5 1 calc R U P D 2
H11C H 0.744479 0.409220 0.577732 0.162 Uiso 0.5 1 calc R U P D 2
H11D H 0.753519 0.467080 0.569205 0.162 Uiso 0.5 1 calc R U P D 2
C12 C 0.0369(2) 0.21817(12) 0.39856(10) 0.0355(7) Uani 1 1 d . . . . .
H12A H 0.016315 0.188835 0.410827 0.043 Uiso 1 1 calc R U . . .
C12B C 0.7363(8) 0.4094(5) 0.4934(4) 0.108(2) Uani 0.5 1 d D U P D 2
H12B H 0.703379 0.398163 0.464039 0.162 Uiso 0.5 1 calc R U P D 2
H12C H 0.780829 0.441530 0.495030 0.162 Uiso 0.5 1 calc R U P D 2
H12D H 0.771788 0.383670 0.503558 0.162 Uiso 0.5 1 calc R U P D 2
C13 C 0.0424(2) 0.22412(13) 0.49373(10) 0.0382(7) Uani 1 1 d . . . . .
C14 C -0.0187(3) 0.17829(15) 0.49261(11) 0.0466(8) Uani 1 1 d . . . . .
H14A H 0.004027 0.147359 0.489015 0.056 Uiso 1 1 calc R U . . .
C15 C -0.1127(3) 0.17732(18) 0.49671(14) 0.0600(11) Uani 1 1 d . . . . .
H15A H -0.153051 0.145540 0.496116 0.072 Uiso 1 1 calc R U . . .
C16 C -0.1492(3) 0.22105(19) 0.50161(15) 0.0655(12) Uani 1 1 d D . . . .
C17 C -0.0886(3) 0.26656(19) 0.50126(15) 0.0660(12) Uani 1 1 d . . . . .
H17A H -0.112272 0.297337 0.503616 0.079 Uiso 1 1 calc R U . . .
C17B C 0.2350(6) 0.0574(4) 0.0937(2) 0.034(3) Uani 0.5 1 d D U P E 2
H17B H 0.202784 0.025367 0.100694 0.052 Uiso 0.5 1 calc R U P E 2
H17C H 0.274058 0.050330 0.072924 0.052 Uiso 0.5 1 calc R U P E 2
H17D H 0.276082 0.077351 0.119312 0.052 Uiso 0.5 1 calc R U P E 2
C18 C 0.0056(3) 0.26814(16) 0.49754(13) 0.0511(9) Uani 1 1 d . . . . .
H18A H 0.045542 0.299906 0.497601 0.061 Uiso 1 1 calc R U . . .
C18B C 0.2109(8) 0.1376(3) 0.0645(3) 0.041(3) Uani 0.5 1 d D U P E 2
H18B H 0.163129 0.156883 0.052791 0.061 Uiso 0.5 1 calc R U P E 2
H18C H 0.251940 0.157419 0.090149 0.061 Uiso 0.5 1 calc R U P E 2
H18D H 0.249917 0.130398 0.043761 0.061 Uiso 0.5 1 calc R U P E 2
C19 C 0.1638(2) 0.18961(14) 0.55979(10) 0.0397(7) Uani 1 1 d . . . . .
C19B C 0.0984(7) 0.0561(4) 0.0348(2) 0.040(3) Uani 0.5 1 d D U P E 2
H19A H 0.050074 0.074902 0.022707 0.060 Uiso 0.5 1 calc R U P E 2
H19B H 0.138949 0.049741 0.014526 0.060 Uiso 0.5 1 calc R U P E 2
H19C H 0.066675 0.023715 0.041407 0.060 Uiso 0.5 1 calc R U P E 2
C20 C 0.1526(3) 0.13775(16) 0.55938(13) 0.0539(10) Uani 1 1 d . . . . .
H20A H 0.183292 0.118626 0.541644 0.065 Uiso 1 1 calc R U . . .
C21 C 0.0971(3) 0.11317(17) 0.58459(15) 0.0626(11) Uani 1 1 d . . . . .
H21A H 0.090510 0.077402 0.583705 0.075 Uiso 1 1 calc R U . . .
C21B C -0.4765(11) 0.2118(6) 0.1300(4) 0.138(3) Uani 0.5 1 d D U P F 2
H21B H -0.498614 0.189077 0.149360 0.207 Uiso 0.5 1 calc R U P F 2
H21C H -0.429525 0.240758 0.146042 0.207 Uiso 0.5 1 calc R U P F 2
H21D H -0.530990 0.223923 0.114501 0.207 Uiso 0.5 1 calc R U P F 2
C22 C 0.0514(3) 0.13924(17) 0.61083(13) 0.0559(10) Uani 1 1 d D . . . .
C22B C -0.3958(10) 0.2177(6) 0.0686(4) 0.138(3) Uani 0.5 1 d D U P F 2
H22A H -0.366417 0.198553 0.048881 0.207 Uiso 0.5 1 calc R U P F 2
H22B H -0.449885 0.229873 0.052839 0.207 Uiso 0.5 1 calc R U P F 2
H22C H -0.348420 0.246708 0.084381 0.207 Uiso 0.5 1 calc R U P F 2
C23 C 0.0673(3) 0.19150(17) 0.61287(12) 0.0535(10) Uani 1 1 d . . . . .
H23A H 0.040086 0.210740 0.632040 0.064 Uiso 1 1 calc R U . . .
C23B C -0.5073(9) 0.1385(5) 0.0725(5) 0.138(3) Uani 0.5 1 d D U P F 2
H23B H -0.478019 0.119871 0.052400 0.207 Uiso 0.5 1 calc R U P F 2
H23C H -0.531723 0.115539 0.091189 0.207 Uiso 0.5 1 calc R U P F 2
H23D H -0.560150 0.151934 0.057007 0.207 Uiso 0.5 1 calc R U P F 2
C24 C 0.1220(3) 0.21659(15) 0.58766(11) 0.0473(8) Uani 1 1 d . . . . .
H24A H 0.130864 0.252518 0.589497 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3738(2) 0.20962(13) 0.56437(10) 0.0376(7) Uani 1 1 d . . . . .
C25B C -0.6333(8) 0.1010(4) 0.2226(3) 0.0779(13) Uani 0.5 1 d D U P G 2
H25A H -0.599088 0.135763 0.223725 0.117 Uiso 0.5 1 calc R U P G 2
H25B H -0.636245 0.081830 0.194986 0.117 Uiso 0.5 1 calc R U P G 2
H25C H -0.698341 0.101623 0.227044 0.117 Uiso 0.5 1 calc R U P G 2
C26 C 0.3762(2) 0.22202(13) 0.60702(10) 0.0406(7) Uani 1 1 d . . . . .
H26A H 0.329992 0.239882 0.615601 0.049 Uiso 1 1 calc R U . . .
C26B C -0.6325(9) 0.0209(3) 0.2562(4) 0.0779(13) Uani 0.5 1 d D U P G 2
H26B H -0.698575 0.021234 0.259298 0.117 Uiso 0.5 1 calc R U P G 2
H26C H -0.632585 0.001088 0.229243 0.117 Uiso 0.5 1 calc R U P G 2
H26D H -0.600070 0.005560 0.279369 0.117 Uiso 0.5 1 calc R U P G 2
C27 C 0.4449(3) 0.20877(14) 0.63747(11) 0.0438(8) Uani 1 1 d . . . . .
H27A H 0.445554 0.218434 0.666457 0.053 Uiso 1 1 calc R U . . .
C27B C -0.5765(9) 0.1077(5) 0.3003(3) 0.0779(13) Uani 0.5 1 d D U P G 2
H27B H -0.542596 0.142303 0.300298 0.117 Uiso 0.5 1 calc R U P G 2
H27C H -0.641685 0.108602 0.304352 0.117 Uiso 0.5 1 calc R U P G 2
H27D H -0.542750 0.092596 0.323319 0.117 Uiso 0.5 1 calc R U P G 2
C28 C 0.5123(2) 0.18181(14) 0.62643(11) 0.0454(8) Uani 1 1 d D . . . .
C29 C 0.5072(3) 0.16718(15) 0.58355(11) 0.0459(8) Uani 1 1 d . . . . .
H29A H 0.550589 0.147273 0.575038 0.055 Uiso 1 1 calc R U . . .
C29B C -0.3286(13) -0.0493(3) 0.4072(5) 0.0919(15) Uani 0.5 1 d D U P H 2
H29B H -0.273611 -0.063886 0.401628 0.138 Uiso 0.5 1 calc R U P H 2
H29C H -0.348342 -0.061408 0.432225 0.138 Uiso 0.5 1 calc R U P H 2
H29D H -0.381591 -0.059680 0.382833 0.138 Uiso 0.5 1 calc R U P H 2
C29D C 1.1298(8) 0.8036(5) 0.2462(4) 0.0923(17) Uani 0.5 1 d D U P I 2
H29E H 1.152756 0.779227 0.264058 0.138 Uiso 0.5 1 calc R U P I 2
H29F H 1.181581 0.819246 0.233284 0.138 Uiso 0.5 1 calc R U P I 2
H29G H 1.109139 0.830013 0.263493 0.138 Uiso 0.5 1 calc R U P I 2
C30 C 0.4402(2) 0.18118(14) 0.55326(11) 0.0434(8) Uani 1 1 d . . . . .
H30A H 0.439151 0.171255 0.524282 0.052 Uiso 1 1 calc R U . . .
C30B C -0.3791(8) 0.0348(4) 0.4234(4) 0.0919(15) Uani 0.5 1 d D U P H 2
H30B H -0.355692 0.071556 0.427821 0.138 Uiso 0.5 1 calc R U P H 2
H30C H -0.433127 0.026014 0.399382 0.138 Uiso 0.5 1 calc R U P H 2
H30D H -0.399877 0.024286 0.448774 0.138 Uiso 0.5 1 calc R U P H 2
C30D C 1.0852(8) 0.7373(3) 0.1823(3) 0.0923(17) Uani 0.5 1 d D U P I 2
H30E H 1.109674 0.712155 0.198790 0.138 Uiso 0.5 1 calc R U P I 2
H30F H 1.033257 0.720005 0.159053 0.138 Uiso 0.5 1 calc R U P I 2
H30G H 1.136749 0.755751 0.170751 0.138 Uiso 0.5 1 calc R U P I 2
C31 C 0.4388(2) 0.28190(13) 0.50363(10) 0.0381(7) Uani 1 1 d . . . . .
C31B C -0.2170(7) 0.0176(5) 0.4556(3) 0.0919(15) Uani 0.5 1 d D U P H 2
H31A H -0.165713 0.000038 0.449762 0.138 Uiso 0.5 1 calc R U P H 2
H31B H -0.191706 0.054058 0.463069 0.138 Uiso 0.5 1 calc R U P H 2
H31C H -0.242363 0.004390 0.479182 0.138 Uiso 0.5 1 calc R U P H 2
C31D C 1.0104(7) 0.8126(4) 0.1846(3) 0.0923(17) Uani 0.5 1 d D U P I 2
H31D H 0.956521 0.794608 0.162559 0.138 Uiso 0.5 1 calc R U P I 2
H31E H 0.989428 0.838975 0.201686 0.138 Uiso 0.5 1 calc R U P I 2
H31F H 1.061870 0.828208 0.171476 0.138 Uiso 0.5 1 calc R U P I 2
C32 C 0.4907(3) 0.30454(15) 0.54402(11) 0.0473(9) Uani 1 1 d . . . . .
H32A H 0.473721 0.291354 0.568195 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5648(3) 0.34498(16) 0.54936(12) 0.0555(10) Uani 1 1 d . . . . .
H33A H 0.599574 0.358314 0.576989 0.067 Uiso 1 1 calc R U . . .
C33D C 0.7289(8) 0.8602(4) 0.2160(3) 0.0732(12) Uani 0.5 1 d D . P J 2
H33B H 0.709911 0.833674 0.191546 0.110 Uiso 0.5 1 calc R U P J 2
H33C H 0.732915 0.893613 0.206434 0.110 Uiso 0.5 1 calc R U P J 2
H33D H 0.791414 0.857305 0.232106 0.110 Uiso 0.5 1 calc R U P J 2
C34 C 0.5903(3) 0.36698(15) 0.51490(12) 0.0536(10) Uani 1 1 d D . . . .
C34D C 0.5566(7) 0.8579(6) 0.2174(4) 0.0732(12) Uani 0.5 1 d D . P J 2
H34A H 0.540288 0.831693 0.192735 0.110 Uiso 0.5 1 calc R U P J 2
H34B H 0.506932 0.853194 0.234272 0.110 Uiso 0.5 1 calc R U P J 2
H34C H 0.561212 0.891508 0.208075 0.110 Uiso 0.5 1 calc R U P J 2
C35 C 0.5424(3) 0.34414(14) 0.47538(11) 0.0461(8) Uani 1 1 d . . . . .
H35A H 0.559166 0.358324 0.451555 0.055 Uiso 1 1 calc R U . . .
C35D C 0.6803(11) 0.8939(4) 0.2827(3) 0.0732(12) Uani 0.5 1 d D U P J 2
H35B H 0.682224 0.927495 0.273592 0.110 Uiso 0.5 1 calc R U P J 2
H35C H 0.632540 0.888269 0.300458 0.110 Uiso 0.5 1 calc R U P J 2
H35D H 0.743250 0.891842 0.298827 0.110 Uiso 0.5 1 calc R U P J 2
C36 C 0.4701(2) 0.30087(13) 0.46861(10) 0.0385(7) Uani 1 1 d . . . . .
C37 C 0.3250(2) 0.25323(12) 0.42136(10) 0.0339(7) Uani 1 1 d . . . . .
C37D C 0.1636(14) 0.6398(9) 0.2592(5) 0.094(9) Uani 0.5 1 d D U P K 2
H37A H 0.194600 0.674262 0.256906 0.142 Uiso 0.5 1 calc R U P K 2
H37B H 0.168425 0.616545 0.234787 0.142 Uiso 0.5 1 calc R U P K 2
H37C H 0.096155 0.639205 0.260068 0.142 Uiso 0.5 1 calc R U P K 2
C38 C 0.4206(2) 0.27661(12) 0.42629(10) 0.0354(7) Uani 1 1 d . . . . .
C38D C 0.2043(16) 0.6595(8) 0.3377(6) 0.075(6) Uani 0.5 1 d D U P K 2
H38A H 0.232526 0.694240 0.334608 0.112 Uiso 0.5 1 calc R U P K 2
H38B H 0.136588 0.657636 0.338750 0.112 Uiso 0.5 1 calc R U P K 2
H38C H 0.237888 0.650005 0.363738 0.112 Uiso 0.5 1 calc R U P K 2
C39 C 0.4649(2) 0.27619(12) 0.39002(10) 0.0369(7) Uani 1 1 d . . . . .
C39D C 0.1685(11) 0.5690(5) 0.3056(8) 0.070(5) Uani 0.5 1 d D U P K 2
H39A H 0.202484 0.559901 0.331774 0.106 Uiso 0.5 1 calc R U P K 2
H39B H 0.101094 0.567609 0.306942 0.106 Uiso 0.5 1 calc R U P K 2
H39C H 0.173365 0.544950 0.281661 0.106 Uiso 0.5 1 calc R U P K 2
C40 C 0.5649(2) 0.29010(15) 0.39245(11) 0.0457(8) Uani 1 1 d . . . . .
H40A H 0.605832 0.301112 0.419245 0.055 Uiso 1 1 calc R U . . .
C41 C 0.6036(2) 0.28799(16) 0.35714(12) 0.0494(9) Uani 1 1 d . . . . .
H41A H 0.671102 0.294985 0.359955 0.059 Uiso 1 1 calc R U . . .
C41D C 0.2583(9) 0.4407(6) 0.3558(6) 0.093(6) Uani 0.5 1 d D U P L 2
H41B H 0.281814 0.470872 0.376992 0.140 Uiso 0.5 1 calc R U P L 2
H41C H 0.227163 0.450656 0.329459 0.140 Uiso 0.5 1 calc R U P L 2
H41D H 0.212232 0.416575 0.366095 0.140 Uiso 0.5 1 calc R U P L 2
C42 C 0.5460(2) 0.27581(15) 0.31721(11) 0.0444(8) Uani 1 1 d . . . . .
C42D C 0.3876(11) 0.4005(5) 0.3907(3) 0.078(4) Uani 0.5 1 d D U P L 2
H42A H 0.409127 0.430851 0.411740 0.117 Uiso 0.5 1 calc R U P L 2
H42B H 0.339975 0.376452 0.400136 0.117 Uiso 0.5 1 calc R U P L 2
H42C H 0.442281 0.384632 0.387024 0.117 Uiso 0.5 1 calc R U P L 2
C43 C 0.4472(2) 0.26378(13) 0.31273(10) 0.0375(7) Uani 1 1 d . . . . .
C43D C 0.3087(14) 0.3686(5) 0.3152(5) 0.054(5) Uani 0.5 1 d D U P L 2
H43A H 0.363772 0.353423 0.310772 0.082 Uiso 0.5 1 calc R U P L 2
H43B H 0.262926 0.343971 0.325162 0.082 Uiso 0.5 1 calc R U P L 2
H43C H 0.277856 0.378053 0.288526 0.082 Uiso 0.5 1 calc R U P L 2
C44 C 0.4080(2) 0.25815(12) 0.34918(10) 0.0340(7) Uani 1 1 d . . . . .
C45 C 0.3118(2) 0.23167(12) 0.34531(10) 0.0328(7) Uani 1 1 d . . . . .
C45D C 0.9781(9) 0.4746(5) 0.4515(2) 0.068(5) Uani 0.5 1 d D U P M 2
H45A H 0.918898 0.478347 0.461096 0.101 Uiso 0.5 1 calc R U P M 2
H45B H 1.017463 0.458426 0.471921 0.101 Uiso 0.5 1 calc R U P M 2
H45C H 1.013466 0.508104 0.449106 0.101 Uiso 0.5 1 calc R U P M 2
C46 C 0.2748(2) 0.22884(12) 0.38110(10) 0.0329(7) Uani 1 1 d . . . . .
H46A H 0.212479 0.209555 0.378778 0.039 Uiso 1 1 calc R U . . .
C46D C 0.8982(14) 0.3896(5) 0.4134(7) 0.147(12) Uani 0.5 1 d D U P M 2
H46B H 0.838267 0.394052 0.422102 0.220 Uiso 0.5 1 calc R U P M 2
H46C H 0.883894 0.367178 0.386529 0.220 Uiso 0.5 1 calc R U P M 2
H46D H 0.936704 0.374570 0.434967 0.220 Uiso 0.5 1 calc R U P M 2
C47 C 0.0220(2) 0.11951(12) 0.25209(10) 0.0343(7) Uani 1 1 d . . . . .
C47D C 1.0482(5) 0.4367(5) 0.3947(3) 0.041(4) Uani 0.5 1 d D U P M 2
H47A H 1.081849 0.470341 0.391671 0.061 Uiso 0.5 1 calc R U P M 2
H47B H 1.087997 0.421992 0.416067 0.061 Uiso 0.5 1 calc R U P M 2
H47C H 1.035187 0.414600 0.367630 0.061 Uiso 0.5 1 calc R U P M 2
C48 C -0.0413(2) 0.11690(12) 0.21295(10) 0.0364(7) Uani 1 1 d . . . . .
C49 C -0.1411(2) 0.10816(13) 0.21117(11) 0.0393(7) Uani 1 1 d . . . . .
C50 C -0.1764(2) 0.09341(12) 0.24636(11) 0.0391(7) Uani 1 1 d . . . . .
C51 C -0.1134(2) 0.08445(12) 0.28211(11) 0.0378(7) Uani 1 1 d . . . . .
C52 C -0.0138(2) 0.09682(12) 0.28504(10) 0.0353(7) Uani 1 1 d . . . . .
C52D C 1.1489(12) 0.5243(3) -0.0371(6) 0.057(4) Uani 0.5 1 d D U P N 2
H52A H 1.084279 0.507382 -0.035975 0.085 Uiso 0.5 1 calc R U P N 2
H52B H 1.173085 0.504846 -0.058673 0.085 Uiso 0.5 1 calc R U P N 2
H52C H 1.191089 0.526311 -0.009624 0.085 Uiso 0.5 1 calc R U P N 2
C53 C 0.1190(2) 0.15050(12) 0.25735(10) 0.0328(7) Uani 1 1 d . . . . .
C53D C 1.2462(6) 0.6039(5) -0.0502(4) 0.058(3) Uani 0.5 1 d D U P N 2
H53A H 1.243962 0.638184 -0.057339 0.087 Uiso 0.5 1 calc R U P N 2
H53B H 1.288551 0.606103 -0.022655 0.087 Uiso 0.5 1 calc R U P N 2
H53C H 1.270547 0.584639 -0.071704 0.087 Uiso 0.5 1 calc R U P N 2
C54 C 0.1715(2) 0.17416(12) 0.29747(10) 0.0332(7) Uani 1 1 d . . . . .
H54A H 0.145521 0.167411 0.321584 0.040 Uiso 1 1 calc R U . . .
C54D C 1.0794(9) 0.5721(6) -0.0918(3) 0.062(3) Uani 0.5 1 d D U P N 2
H54B H 1.076243 0.605936 -0.099866 0.093 Uiso 0.5 1 calc R U P N 2
H54C H 1.104175 0.552326 -0.112855 0.093 Uiso 0.5 1 calc R U P N 2
H54D H 1.015248 0.554822 -0.090231 0.093 Uiso 0.5 1 calc R U P N 2
C55 C 0.2584(2) 0.20643(12) 0.30331(10) 0.0323(7) Uani 1 1 d . . . . .
C56 C 0.2937(2) 0.21987(12) 0.26664(10) 0.0338(7) Uani 1 1 d . . . . .
C56D C 1.3121(6) 0.8971(4) 0.0423(3) 0.0690(12) Uani 0.5 1 d D U P O 2
H56A H 1.301396 0.908730 0.070293 0.103 Uiso 0.5 1 calc R U P O 2
H56B H 1.336939 0.865502 0.043017 0.103 Uiso 0.5 1 calc R U P O 2
H56C H 1.358465 0.923124 0.034023 0.103 Uiso 0.5 1 calc R U P O 2
C57 C 0.3816(2) 0.25450(12) 0.27129(10) 0.0357(7) Uani 1 1 d . . . . .
C57D C 1.2293(10) 0.8698(6) -0.0341(3) 0.0690(12) Uani 0.5 1 d D U P O 2
H57A H 1.167291 0.864321 -0.053498 0.103 Uiso 0.5 1 calc R U P O 2
H57B H 1.274771 0.895455 -0.043117 0.103 Uiso 0.5 1 calc R U P O 2
H57C H 1.253245 0.837833 -0.034123 0.103 Uiso 0.5 1 calc R U P O 2
C58 C 0.3972(2) 0.28058(13) 0.23805(11) 0.0409(8) Uani 1 1 d . . . . .
C58D C 1.1839(10) 0.9394(3) 0.0113(5) 0.0690(12) Uani 0.5 1 d D U P O 2
H58A H 1.176608 0.950653 0.039982 0.103 Uiso 0.5 1 calc R U P O 2
H58B H 1.231304 0.964572 0.002872 0.103 Uiso 0.5 1 calc R U P O 2
H58C H 1.122367 0.935489 -0.008183 0.103 Uiso 0.5 1 calc R U P O 2
C59 C 0.3368(3) 0.26697(14) 0.19839(11) 0.0449(8) Uani 1 1 d . . . . .
H59A H 0.348476 0.285271 0.175805 0.054 Uiso 1 1 calc R U . . .
C60 C 0.2608(2) 0.22738(14) 0.19198(11) 0.0418(8) Uani 1 1 d . . . . .
H60A H 0.223788 0.216469 0.164366 0.050 Uiso 1 1 calc R U . . .
C60D C 0.7746(10) 0.9833(4) 0.0770(5) 0.060(4) Uani 0.5 1 d D U P P 2
H60B H 0.827064 0.981688 0.100189 0.090 Uiso 0.5 1 calc R U P P 2
H60C H 0.798207 0.983714 0.050627 0.090 Uiso 0.5 1 calc R U P P 2
H60D H 0.749214 1.014252 0.082826 0.090 Uiso 0.5 1 calc R U P P 2
C61 C 0.2367(2) 0.20241(12) 0.22605(10) 0.0352(7) Uani 1 1 d . . . . .
C61D C 0.6126(12) 0.9390(8) 0.0368(5) 0.115(9) Uani 0.5 1 d D U P P 2
H61A H 0.561912 0.909240 0.034305 0.173 Uiso 0.5 1 calc R U P P 2
H61B H 0.587093 0.969945 0.042549 0.173 Uiso 0.5 1 calc R U P P 2
H61C H 0.636086 0.939407 0.010351 0.173 Uiso 0.5 1 calc R U P P 2
C62 C 0.1532(2) 0.16376(12) 0.22149(10) 0.0348(7) Uani 1 1 d . . . . .
C62D C 0.6580(12) 0.9366(6) 0.1144(4) 0.079(4) Uani 0.5 1 d D U P P 2
H62A H 0.710552 0.935120 0.137568 0.119 Uiso 0.5 1 calc R U P P 2
H62B H 0.632846 0.967646 0.119962 0.119 Uiso 0.5 1 calc R U P P 2
H62C H 0.607092 0.906945 0.111979 0.119 Uiso 0.5 1 calc R U P P 2
C63 C 0.0024(2) 0.11838(13) 0.17539(10) 0.0375(7) Uani 1 1 d . . . . .
C64 C 0.1010(2) 0.13736(13) 0.18050(10) 0.0368(7) Uani 1 1 d . . . . .
C64D C 0.3178(7) 0.7325(5) 0.0369(3) 0.0838(13) Uani 0.5 1 d D U P Q 2
H64A H 0.252464 0.734902 0.039855 0.126 Uiso 0.5 1 calc R U P Q 2
H64B H 0.347237 0.763481 0.027222 0.126 Uiso 0.5 1 calc R U P Q 2
H64C H 0.316300 0.703095 0.016247 0.126 Uiso 0.5 1 calc R U P Q 2
C65 C 0.1480(3) 0.12661(13) 0.14741(10) 0.0407(8) Uani 1 1 d . . . . .
H65A H 0.215059 0.138405 0.151693 0.049 Uiso 1 1 calc R U . . .
C65D C 0.3715(14) 0.7697(6) 0.1134(5) 0.0838(13) Uani 0.5 1 d D U P Q 2
H65B H 0.409265 0.765297 0.140481 0.126 Uiso 0.5 1 calc R U P Q 2
H65C H 0.397480 0.802432 0.105307 0.126 Uiso 0.5 1 calc R U P Q 2
H65D H 0.304914 0.768972 0.116005 0.126 Uiso 0.5 1 calc R U P Q 2
C66 C 0.1009(2) 0.09954(13) 0.10876(10) 0.0417(8) Uani 1 1 d D . . . .
C66D C 0.3332(7) 0.6760(4) 0.0936(4) 0.0838(13) Uani 0.5 1 d D U P Q 2
H66A H 0.370808 0.672205 0.120866 0.126 Uiso 0.5 1 calc R U P Q 2
H66B H 0.266931 0.676415 0.096208 0.126 Uiso 0.5 1 calc R U P Q 2
H66C H 0.334676 0.647491 0.072584 0.126 Uiso 0.5 1 calc R U P Q 2
C67 C 0.0022(3) 0.08412(14) 0.10307(11) 0.0458(8) Uani 1 1 d . . . . .
H67A H -0.032864 0.067194 0.076416 0.055 Uiso 1 1 calc R U . . .
C68 C -0.0459(3) 0.09300(14) 0.13560(11) 0.0432(8) Uani 1 1 d . . . . .
H68A H -0.113149 0.081632 0.130790 0.052 Uiso 1 1 calc R U . . .
C68D C 0.5193(9) 0.4529(4) 0.1160(4) 0.0994(18) Uani 0.5 1 d D U P R 2
H68B H 0.553149 0.441362 0.094352 0.149 Uiso 0.5 1 calc R U P R 2
H68C H 0.495413 0.424069 0.129686 0.149 Uiso 0.5 1 calc R U P R 2
H68D H 0.465433 0.467409 0.102769 0.149 Uiso 0.5 1 calc R U P R 2
C69 C -0.2083(2) 0.12261(15) 0.17586(11) 0.0453(8) Uani 1 1 d . . . . .
C69D C 0.5335(11) 0.5106(7) 0.1820(4) 0.0994(18) Uani 0.5 1 d D U P R 2
H69A H 0.577111 0.536500 0.203193 0.149 Uiso 0.5 1 calc R U P R 2
H69B H 0.479580 0.525040 0.168786 0.149 Uiso 0.5 1 calc R U P R 2
H69C H 0.509560 0.481701 0.195703 0.149 Uiso 0.5 1 calc R U P R 2
C70 C -0.1919(3) 0.17237(17) 0.16654(12) 0.0544(10) Uani 1 1 d . . . . .
H70A H -0.131897 0.193833 0.178125 0.065 Uiso 1 1 calc R U . . .
C70D C 0.6716(8) 0.4701(5) 0.1706(4) 0.0994(18) Uani 0.5 1 d D U P R 2
H70B H 0.714822 0.496387 0.191569 0.149 Uiso 0.5 1 calc R U P R 2
H70C H 0.646925 0.441736 0.184645 0.149 Uiso 0.5 1 calc R U P R 2
H70D H 0.706418 0.457975 0.149602 0.149 Uiso 0.5 1 calc R U P R 2
C71 C -0.2609(4) 0.1910(2) 0.14084(14) 0.0739(14) Uani 1 1 d . . . . .
H71A H -0.248145 0.225275 0.135730 0.089 Uiso 1 1 calc R U . . .
C72 C -0.3481(4) 0.1609(3) 0.12243(14) 0.0852(18) Uani 1 1 d D . . . .
C73 C -0.3623(3) 0.1107(3) 0.12918(14) 0.0831(18) Uani 1 1 d . . . . .
H73A H -0.420482 0.088745 0.115708 0.100 Uiso 1 1 calc R U . . .
C74 C -0.2935(3) 0.0917(2) 0.15520(13) 0.0627(11) Uani 1 1 d . . . . .
H74A H -0.305123 0.056823 0.158875 0.075 Uiso 1 1 calc R U . . .
C75 C -0.2810(2) 0.08696(13) 0.24684(11) 0.0417(8) Uani 1 1 d . . . . .
C76 C -0.3257(3) 0.12906(15) 0.24814(12) 0.0469(8) Uani 1 1 d . . . . .
H76A H -0.290111 0.161606 0.246864 0.056 Uiso 1 1 calc R U . . .
C77 C -0.4198(3) 0.12439(15) 0.25123(13) 0.0510(9) Uani 1 1 d . . . . .
H77A H -0.447684 0.153901 0.252318 0.061 Uiso 1 1 calc R U . . .
C78 C -0.4755(3) 0.07784(16) 0.25280(13) 0.0533(9) Uani 1 1 d D . . . .
C79 C -0.4315(3) 0.03579(16) 0.25043(14) 0.0547(10) Uani 1 1 d . . . . .
H79A H -0.467682 0.003156 0.250957 0.066 Uiso 1 1 calc R U . . .
C80 C -0.3358(3) 0.04019(14) 0.24731(13) 0.0486(9) Uani 1 1 d . . . . .
H80A H -0.308072 0.010664 0.245502 0.058 Uiso 1 1 calc R U . . .
C81 C -0.1556(2) 0.06480(13) 0.31723(11) 0.0398(7) Uani 1 1 d . . . . .
C82 C -0.2011(3) 0.09536(14) 0.34127(12) 0.0480(9) Uani 1 1 d . . . . .
H82A H -0.201674 0.129319 0.335965 0.058 Uiso 1 1 calc R U . . .
C83 C -0.2449(3) 0.07743(15) 0.37240(13) 0.0532(9) Uani 1 1 d . . . . .
H83A H -0.273905 0.099454 0.388523 0.064 Uiso 1 1 calc R U . . .
C84 C -0.2475(3) 0.02828(16) 0.38067(13) 0.0563(10) Uani 1 1 d D . . . .
C85 C -0.2006(3) -0.00177(15) 0.35759(13) 0.0560(10) Uani 1 1 d . . . . .
H85A H -0.199803 -0.035622 0.363175 0.067 Uiso 1 1 calc R U . . .
C86 C -0.1547(3) 0.01627(14) 0.32645(12) 0.0470(8) Uani 1 1 d . . . . .
H86A H -0.122375 -0.005147 0.311469 0.056 Uiso 1 1 calc R U . . .
C87 C 0.0552(2) 0.08512(12) 0.32123(10) 0.0361(7) Uani 1 1 d . . . . .
C88 C 0.0518(2) 0.09834(12) 0.36326(10) 0.0389(7) Uani 1 1 d . . . . .
H88A H -0.001307 0.111608 0.370009 0.047 Uiso 1 1 calc R U . . .
C89 C 0.1242(3) 0.09256(13) 0.39553(11) 0.0440(8) Uani 1 1 d . . . . .
H89A H 0.120108 0.102626 0.423905 0.053 Uiso 1 1 calc R U . . .
C90 C 0.2023(2) 0.07251(14) 0.38757(11) 0.0446(8) Uani 1 1 d D . . . .
C91 C 0.2022(3) 0.05605(14) 0.34560(11) 0.0453(8) Uani 1 1 d . . . . .
H91A H 0.252506 0.040045 0.339115 0.054 Uiso 1 1 calc R U . . .
C92 C 0.1314(2) 0.06221(13) 0.31314(11) 0.0409(8) Uani 1 1 d . . . . .
H92A H 0.134290 0.050762 0.284868 0.049 Uiso 1 1 calc R U . . .
C93 C -0.0382(2) 0.27545(12) 0.29685(11) 0.0431(8) Uani 1 1 d D . . . .
C94 C 0.0328(8) 0.2758(5) 0.2669(3) 0.033(3) Uani 0.5 1 d D U P S 1
H94A H 0.088609 0.302827 0.278130 0.049 Uiso 0.5 1 calc R U P S 1
H94B H 0.053319 0.242985 0.264440 0.049 Uiso 0.5 1 calc R U P S 1
H94C H 0.001798 0.281978 0.239029 0.049 Uiso 0.5 1 calc R U P S 1
C94A C 0.0372(13) 0.2810(9) 0.2689(6) 0.097(9) Uani 0.5 1 d D U P S 2
H94D H 0.089044 0.309551 0.281774 0.146 Uiso 0.5 1 calc R U P S 2
H94E H 0.063127 0.249720 0.266367 0.146 Uiso 0.5 1 calc R U P S 2
H94F H 0.007551 0.287275 0.240902 0.146 Uiso 0.5 1 calc R U P S 2
C95 C -0.1253(9) 0.2334(4) 0.2795(4) 0.037(4) Uani 0.5 1 d D U P S 1
H95A H -0.105175 0.200425 0.277682 0.055 Uiso 0.5 1 calc R U P S 1
H95B H -0.171192 0.233804 0.298241 0.055 Uiso 0.5 1 calc R U P S 1
H95C H -0.155531 0.239023 0.251288 0.055 Uiso 0.5 1 calc R U P S 1
C95A C -0.1193(12) 0.2310(6) 0.2771(7) 0.083(9) Uani 0.5 1 d D U P S 2
H95D H -0.149078 0.237130 0.249036 0.125 Uiso 0.5 1 calc R U P S 2
H95E H -0.093727 0.199621 0.274665 0.125 Uiso 0.5 1 calc R U P S 2
H95F H -0.167203 0.227781 0.294980 0.125 Uiso 0.5 1 calc R U P S 2
C96 C -0.0726(7) 0.3262(3) 0.2991(3) 0.023(2) Uani 0.5 1 d D U P S 1
H96A H -0.017854 0.353872 0.310213 0.035 Uiso 0.5 1 calc R U P S 1
H96B H -0.103090 0.331246 0.270833 0.035 Uiso 0.5 1 calc R U P S 1
H96C H -0.118751 0.326026 0.317786 0.035 Uiso 0.5 1 calc R U P S 1
C96A C -0.0803(15) 0.3242(5) 0.2992(7) 0.099(8) Uani 0.5 1 d D U P S 2
H96D H -0.029329 0.353284 0.311771 0.149 Uiso 0.5 1 calc R U P S 2
H96E H -0.109206 0.329443 0.270696 0.149 Uiso 0.5 1 calc R U P S 2
H96F H -0.129185 0.321045 0.316548 0.149 Uiso 0.5 1 calc R U P S 2
C97 C -0.2513(4) 0.2212(2) 0.50927(18) 0.0940(18) Uani 1 1 d D . . . .
C98 C -0.2975(9) 0.2576(6) 0.4845(4) 0.121(2) Uani 0.5 1 d D U P A 1
H98A H -0.253272 0.290280 0.488662 0.182 Uiso 0.5 1 calc R U P A 1
H98B H -0.313275 0.243943 0.454512 0.182 Uiso 0.5 1 calc R U P A 1
H98C H -0.356040 0.262543 0.494234 0.182 Uiso 0.5 1 calc R U P A 1
C98A C -0.3114(8) 0.2292(6) 0.4679(3) 0.121(2) Uani 0.5 1 d D U P A 2
H98D H -0.306603 0.203348 0.445294 0.182 Uiso 0.5 1 calc R U P A 2
H98E H -0.378348 0.226387 0.470660 0.182 Uiso 0.5 1 calc R U P A 2
H98F H -0.288063 0.262999 0.461076 0.182 Uiso 0.5 1 calc R U P A 2
C99 C -0.2405(10) 0.2439(6) 0.5571(3) 0.121(2) Uani 0.5 1 d D U P A 1
H99A H -0.210546 0.221821 0.575321 0.182 Uiso 0.5 1 calc R U P A 1
H99B H -0.200553 0.277884 0.562401 0.182 Uiso 0.5 1 calc R U P A 1
H99C H -0.303787 0.246078 0.563105 0.182 Uiso 0.5 1 calc R U P A 1
C99A C -0.2538(10) 0.2598(5) 0.5470(4) 0.121(2) Uani 0.5 1 d D U P A 2
H99D H -0.213756 0.252367 0.572407 0.182 Uiso 0.5 1 calc R U P A 2
H99E H -0.229412 0.294075 0.541486 0.182 Uiso 0.5 1 calc R U P A 2
H99F H -0.319697 0.257463 0.551069 0.182 Uiso 0.5 1 calc R U P A 2
C100 C -0.3105(10) 0.1680(4) 0.5065(6) 0.121(2) Uani 0.5 1 d D U P A 1
H10V H -0.273457 0.147609 0.523759 0.182 Uiso 0.5 1 calc R U P A 1
H10W H -0.369397 0.170499 0.516775 0.182 Uiso 0.5 1 calc R U P A 1
H10X H -0.326631 0.151899 0.477052 0.182 Uiso 0.5 1 calc R U P A 1
C101 C -0.0179(3) 0.11120(18) 0.63544(14) 0.0706(13) Uani 1 1 d D . . . .
C102 C -0.1055(7) 0.1340(5) 0.6349(4) 0.0998(19) Uani 0.5 1 d D U P B 1
H10D H -0.137963 0.133268 0.605622 0.150 Uiso 0.5 1 calc R U P B 1
H10E H -0.148601 0.114373 0.649903 0.150 Uiso 0.5 1 calc R U P B 1
H10F H -0.087241 0.169158 0.648732 0.150 Uiso 0.5 1 calc R U P B 1
C103 C 0.0375(7) 0.1108(5) 0.6803(3) 0.0998(19) Uani 0.5 1 d D U P B 1
H10G H 0.093967 0.095549 0.678789 0.150 Uiso 0.5 1 calc R U P B 1
H10H H 0.057646 0.145679 0.694706 0.150 Uiso 0.5 1 calc R U P B 1
H10I H -0.003714 0.090894 0.695877 0.150 Uiso 0.5 1 calc R U P B 1
C104 C -0.0478(10) 0.0537(3) 0.6170(4) 0.0998(19) Uani 0.5 1 d D U P B 1
H10J H 0.009472 0.038676 0.617341 0.150 Uiso 0.5 1 calc R U P B 1
H10K H -0.088325 0.036034 0.634171 0.150 Uiso 0.5 1 calc R U P B 1
H10L H -0.083448 0.050228 0.587923 0.150 Uiso 0.5 1 calc R U P B 1
C105 C 0.5926(3) 0.16823(16) 0.65925(12) 0.0578(10) Uani 1 1 d D . . . .
C106 C 0.5924(17) 0.1921(10) 0.7041(3) 0.067(6) Uani 0.5 1 d D U P C 1
H10M H 0.600507 0.229084 0.705245 0.100 Uiso 0.5 1 calc R U P C 1
H10N H 0.531443 0.178936 0.711823 0.100 Uiso 0.5 1 calc R U P C 1
H10O H 0.644953 0.183590 0.723923 0.100 Uiso 0.5 1 calc R U P C 1
C107 C 0.580(2) 0.1103(3) 0.6563(9) 0.100(10) Uani 0.5 1 d D U P C 1
H10P H 0.580421 0.095889 0.627409 0.150 Uiso 0.5 1 calc R U P C 1
H10Q H 0.632540 0.101269 0.675810 0.150 Uiso 0.5 1 calc R U P C 1
H10R H 0.519030 0.096616 0.663709 0.150 Uiso 0.5 1 calc R U P C 1
C108 C 0.6891(9) 0.1896(11) 0.6482(7) 0.080(7) Uani 0.5 1 d D U P C 1
H10S H 0.697321 0.226651 0.650044 0.119 Uiso 0.5 1 calc R U P C 1
H10T H 0.741081 0.180582 0.667992 0.119 Uiso 0.5 1 calc R U P C 1
H10U H 0.690367 0.175233 0.619402 0.119 Uiso 0.5 1 calc R U P C 1
C109 C 0.6631(3) 0.41713(18) 0.52059(13) 0.0757(15) Uani 1 1 d D . . . .
C110 C 0.6015(8) 0.4604(4) 0.5250(4) 0.108(2) Uani 0.5 1 d D U P D 1
H11E H 0.553654 0.457687 0.499029 0.162 Uiso 0.5 1 calc R U P D 1
H11F H 0.569302 0.456364 0.548841 0.162 Uiso 0.5 1 calc R U P D 1
H11G H 0.643654 0.493730 0.529846 0.162 Uiso 0.5 1 calc R U P D 1
C111 C 0.7329(8) 0.4255(6) 0.5621(3) 0.108(2) Uani 0.5 1 d D U P D 1
H11H H 0.698542 0.417200 0.584594 0.162 Uiso 0.5 1 calc R U P D 1
H11I H 0.780339 0.403677 0.560581 0.162 Uiso 0.5 1 calc R U P D 1
H11J H 0.765327 0.461147 0.568124 0.162 Uiso 0.5 1 calc R U P D 1
C112 C 0.6998(10) 0.4275(5) 0.4811(3) 0.108(2) Uani 0.5 1 d D U P D 1
H11K H 0.646270 0.420338 0.456878 0.162 Uiso 0.5 1 calc R U P D 1
H11L H 0.731012 0.463217 0.484187 0.162 Uiso 0.5 1 calc R U P D 1
H11M H 0.746023 0.405746 0.476644 0.162 Uiso 0.5 1 calc R U P D 1
C113 C 0.660(2) 0.2977(7) 0.2732(9) 0.063(3) Uani 0.5 1 d . U P T 1
H11N H 0.713275 0.279223 0.272944 0.075 Uiso 0.5 1 calc R U P T 1
H11O H 0.680952 0.328573 0.294187 0.075 Uiso 0.5 1 calc R U P T 1
C13B C 0.657(2) 0.3124(7) 0.2745(9) 0.063(3) Uani 0.5 1 d . U P T 2
H13A H 0.694481 0.328342 0.302665 0.075 Uiso 0.5 1 calc R U P T 2
H13B H 0.702036 0.297728 0.259335 0.075 Uiso 0.5 1 calc R U P T 2
C114 C 0.6210(7) 0.3116(4) 0.2272(3) 0.0731(18) Uani 0.5 1 d . U P T 1
H11P H 0.673724 0.334819 0.219511 0.088 Uiso 0.5 1 calc R U P T 1
H11Q H 0.607938 0.279946 0.207059 0.088 Uiso 0.5 1 calc R U P T 1
C14B C 0.6309(7) 0.3484(4) 0.2547(3) 0.0731(18) Uani 0.5 1 d . U P T 2
H14B H 0.682402 0.362810 0.240557 0.088 Uiso 0.5 1 calc R U P T 2
H14H H 0.620948 0.375737 0.275186 0.088 Uiso 0.5 1 calc R U P T 2
C115 C 0.533(3) 0.3356(14) 0.2199(13) 0.062(3) Uani 0.5 1 d . U P T 1
H12Z H 0.554124 0.372905 0.223322 0.075 Uiso 0.5 1 calc R U P T 1
H13Q H 0.499173 0.324738 0.190249 0.075 Uiso 0.5 1 calc R U P T 1
C15B C 0.540(3) 0.3298(14) 0.2220(13) 0.062(3) Uani 0.5 1 d . U P T 2
H15B H 0.529646 0.354711 0.202030 0.075 Uiso 0.5 1 calc R U P T 2
H15C H 0.541038 0.296815 0.205892 0.075 Uiso 0.5 1 calc R U P T 2
C116 C 0.1602(3) 0.08750(14) 0.07538(11) 0.0500(9) Uani 1 1 d D . . . .
C117 C 0.2343(14) 0.0562(8) 0.0924(6) 0.129(10) Uani 0.5 1 d D U P E 1
H11R H 0.276539 0.075286 0.118050 0.194 Uiso 0.5 1 calc R U P E 1
H11S H 0.201532 0.024043 0.098901 0.194 Uiso 0.5 1 calc R U P E 1
H11T H 0.272264 0.049380 0.071069 0.194 Uiso 0.5 1 calc R U P E 1
C118 C 0.2124(16) 0.1377(5) 0.0651(7) 0.118(10) Uani 0.5 1 d D U P E 1
H11U H 0.165425 0.157878 0.054200 0.177 Uiso 0.5 1 calc R U P E 1
H11V H 0.254817 0.156617 0.090742 0.177 Uiso 0.5 1 calc R U P E 1
H11W H 0.250142 0.130501 0.043785 0.177 Uiso 0.5 1 calc R U P E 1
C119 C 0.0943(13) 0.0575(8) 0.0352(5) 0.117(10) Uani 0.5 1 d D U P E 1
H11X H 0.046825 0.077329 0.024245 0.176 Uiso 0.5 1 calc R U P E 1
H11Y H 0.132434 0.050618 0.013965 0.176 Uiso 0.5 1 calc R U P E 1
H11Z H 0.061701 0.025280 0.041798 0.176 Uiso 0.5 1 calc R U P E 1
C120 C -0.4309(4) 0.1833(3) 0.09921(17) 0.118(3) Uani 1 1 d D . . . .
C121 C -0.5052(9) 0.1809(7) 0.1276(4) 0.138(3) Uani 0.5 1 d D U P F 1
H12E H -0.475184 0.198929 0.155730 0.207 Uiso 0.5 1 calc R U P F 1
H12F H -0.557948 0.196854 0.115385 0.207 Uiso 0.5 1 calc R U P F 1
H12G H -0.529961 0.145354 0.129745 0.207 Uiso 0.5 1 calc R U P F 1
C122 C -0.3963(10) 0.2399(4) 0.0946(5) 0.138(3) Uani 0.5 1 d D U P F 1
H12H H -0.370485 0.259399 0.122588 0.207 Uiso 0.5 1 calc R U P F 1
H12I H -0.346421 0.242282 0.077731 0.207 Uiso 0.5 1 calc R U P F 1
H12J H -0.450275 0.253722 0.080550 0.207 Uiso 0.5 1 calc R U P F 1
C123 C -0.4690(11) 0.1568(6) 0.0550(3) 0.138(3) Uani 0.5 1 d D U P F 1
H12K H -0.417610 0.160002 0.038950 0.207 Uiso 0.5 1 calc R U P F 1
H12L H -0.493038 0.120811 0.055830 0.207 Uiso 0.5 1 calc R U P F 1
H12M H -0.521025 0.172310 0.041471 0.207 Uiso 0.5 1 calc R U P F 1
C124 C -0.5803(3) 0.07520(17) 0.25745(14) 0.0696(12) Uani 1 1 d D . . . .
C125 C -0.6389(8) 0.0839(4) 0.2154(3) 0.0779(13) Uani 0.5 1 d D U P G 1
H12N H -0.632004 0.058828 0.192698 0.117 Uiso 0.5 1 calc R U P G 1
H12O H -0.706420 0.080394 0.217318 0.117 Uiso 0.5 1 calc R U P G 1
H12P H -0.615671 0.118163 0.209388 0.117 Uiso 0.5 1 calc R U P G 1
C126 C -0.6209(9) 0.0219(4) 0.2678(4) 0.0779(13) Uani 0.5 1 d D U P G 1
H12Q H -0.615514 -0.004255 0.245585 0.117 Uiso 0.5 1 calc R U P G 1
H12R H -0.584649 0.016329 0.294906 0.117 Uiso 0.5 1 calc R U P G 1
H12S H -0.688320 0.019868 0.269584 0.117 Uiso 0.5 1 calc R U P G 1
C127 C -0.5906(9) 0.1142(5) 0.2930(3) 0.0779(13) Uani 0.5 1 d D U P G 1
H12T H -0.553048 0.108406 0.319753 0.117 Uiso 0.5 1 calc R U P G 1
H12U H -0.567262 0.148444 0.287153 0.117 Uiso 0.5 1 calc R U P G 1
H12V H -0.658011 0.110675 0.295083 0.117 Uiso 0.5 1 calc R U P G 1
C128 C -0.3009(4) 0.00816(18) 0.41460(16) 0.0862(16) Uani 1 1 d D . . . .
C129 C -0.3150(13) -0.0487(3) 0.4132(5) 0.0919(15) Uani 0.5 1 d D U P H 1
H12W H -0.339894 -0.064918 0.384064 0.138 Uiso 0.5 1 calc R U P H 1
H12X H -0.253612 -0.058390 0.423745 0.138 Uiso 0.5 1 calc R U P H 1
H12Y H -0.360501 -0.059771 0.430886 0.138 Uiso 0.5 1 calc R U P H 1
C130 C -0.4076(6) 0.0180(5) 0.4007(4) 0.0919(15) Uani 0.5 1 d D U P H 1
H13C H -0.435695 -0.000204 0.372395 0.138 Uiso 0.5 1 calc R U P H 1
H13D H -0.446215 0.005671 0.420710 0.138 Uiso 0.5 1 calc R U P H 1
H13R H -0.405985 0.054410 0.400445 0.138 Uiso 0.5 1 calc R U P H 1
C131 C -0.2629(9) 0.0368(4) 0.4577(2) 0.0919(15) Uani 0.5 1 d D U P H 1
H13E H -0.255646 0.073320 0.456129 0.138 Uiso 0.5 1 calc R U P H 1
H13F H -0.307544 0.027262 0.476141 0.138 Uiso 0.5 1 calc R U P H 1
H13G H -0.200655 0.028644 0.469000 0.138 Uiso 0.5 1 calc R U P H 1
C132 C 0.2881(3) 0.07003(15) 0.42289(12) 0.0563(10) Uani 1 1 d D . . . .
C133 C 0.3782(7) 0.1033(4) 0.4157(4) 0.0704(12) Uani 0.5 1 d D U P U 1
H13H H 0.367970 0.138226 0.415077 0.106 Uiso 0.5 1 calc R U P U 1
H13I H 0.431780 0.102498 0.438649 0.106 Uiso 0.5 1 calc R U P U 1
H13J H 0.392751 0.090405 0.388769 0.106 Uiso 0.5 1 calc R U P U 1
C33B C 0.3693(7) 0.1142(4) 0.4208(4) 0.0704(12) Uani 0.5 1 d D . P U 2
H33E H 0.386003 0.110674 0.392920 0.106 Uiso 0.5 1 calc R U P U 2
H33F H 0.347913 0.146576 0.425797 0.106 Uiso 0.5 1 calc R U P U 2
H33G H 0.425476 0.113526 0.442473 0.106 Uiso 0.5 1 calc R U P U 2
C134 C 0.2712(10) 0.0909(4) 0.4667(3) 0.0704(12) Uani 0.5 1 d D U P U 1
H13K H 0.213607 0.070375 0.472470 0.106 Uiso 0.5 1 calc R U P U 1
H13L H 0.326372 0.089149 0.488522 0.106 Uiso 0.5 1 calc R U P U 1
H13M H 0.262938 0.126219 0.466711 0.106 Uiso 0.5 1 calc R U P U 1
C34B C 0.2640(10) 0.0768(4) 0.4666(3) 0.0704(12) Uani 0.5 1 d D . P U 2
H34D H 0.241504 0.108869 0.471047 0.106 Uiso 0.5 1 calc R U P U 2
H34E H 0.213796 0.048554 0.468932 0.106 Uiso 0.5 1 calc R U P U 2
H34F H 0.321239 0.077217 0.488066 0.106 Uiso 0.5 1 calc R U P U 2
C135 C 0.2996(8) 0.0148(3) 0.4242(3) 0.0704(12) Uani 0.5 1 d D U P U 1
H13N H 0.240349 -0.005260 0.428842 0.106 Uiso 0.5 1 calc R U P U 1
H13O H 0.313380 0.001068 0.397333 0.106 Uiso 0.5 1 calc R U P U 1
H13P H 0.352409 0.013161 0.447213 0.106 Uiso 0.5 1 calc R U P U 1
C35B C 0.3236(7) 0.0201(3) 0.4151(3) 0.0704(12) Uani 0.5 1 d D . P U 2
H35E H 0.338686 0.016442 0.386878 0.106 Uiso 0.5 1 calc R U P U 2
H35F H 0.381078 0.020281 0.436273 0.106 Uiso 0.5 1 calc R U P U 2
H35G H 0.273636 -0.008382 0.417140 0.106 Uiso 0.5 1 calc R U P U 2
C136 C 0.7627(2) 0.63408(12) 0.27031(11) 0.0379(7) Uani 1 1 d . . . . .
C137 C 0.6768(2) 0.64677(12) 0.27876(11) 0.0381(7) Uani 1 1 d . . . . .
C138 C 0.6102(2) 0.61068(12) 0.29165(11) 0.0396(7) Uani 1 1 d . . . . .
C139 C 0.6357(2) 0.56558(13) 0.30355(12) 0.0415(8) Uani 1 1 d . . . . .
C140 C 0.7269(2) 0.55510(13) 0.29988(12) 0.0413(8) Uani 1 1 d . . . . .
C141 C 0.7825(2) 0.58522(12) 0.27677(11) 0.0381(7) Uani 1 1 d . . . . .
C142 C 0.8334(2) 0.67221(12) 0.25650(11) 0.0378(7) Uani 1 1 d . . . . .
C143 C 0.8096(2) 0.69573(13) 0.22080(11) 0.0421(8) Uani 1 1 d . . . . .
H14C H 0.745414 0.688670 0.205534 0.051 Uiso 1 1 calc R U . . .
C144 C 0.8768(3) 0.72883(14) 0.20728(12) 0.0469(8) Uani 1 1 d . . . . .
H14D H 0.858488 0.743305 0.182342 0.056 Uiso 1 1 calc R U . . .
C145 C 0.9705(3) 0.74164(15) 0.22905(12) 0.0515(9) Uani 1 1 d D . . . .
C146 C 0.9938(3) 0.71983(15) 0.26566(12) 0.0503(9) Uani 1 1 d . . . . .
H14E H 1.057107 0.728578 0.281828 0.060 Uiso 1 1 calc R U . . .
C147 C 0.9267(2) 0.68574(13) 0.27890(12) 0.0436(8) Uani 1 1 d . . . . .
H14F H 0.944902 0.671284 0.303855 0.052 Uiso 1 1 calc R U . . .
C148 C 0.6592(2) 0.69904(12) 0.27312(11) 0.0384(7) Uani 1 1 d . . . . .
C149 C 0.5880(3) 0.70824(13) 0.24161(12) 0.0447(8) Uani 1 1 d . . . . .
H14G H 0.542072 0.680602 0.225569 0.054 Uiso 1 1 calc R U . . .
C150 C 0.5834(3) 0.75757(14) 0.23327(12) 0.0491(9) Uani 1 1 d . . . . .
H15D H 0.534138 0.762894 0.211540 0.059 Uiso 1 1 calc R U . . .
C151 C 0.6491(3) 0.79920(13) 0.25602(12) 0.0478(9) Uani 1 1 d D . . . .
C152 C 0.7158(3) 0.78959(13) 0.28942(12) 0.0481(9) Uani 1 1 d . . . . .
H15E H 0.758693 0.817349 0.306907 0.058 Uiso 1 1 calc R U . . .
C153 C 0.7211(3) 0.74091(13) 0.29776(11) 0.0419(8) Uani 1 1 d . . . . .
H15F H 0.767769 0.735814 0.320685 0.050 Uiso 1 1 calc R U . . .
C154 C 0.5106(2) 0.61875(12) 0.29246(11) 0.0398(7) Uani 1 1 d . . . . .
C155 C 0.4901(2) 0.65420(13) 0.32154(11) 0.0399(7) Uani 1 1 d . . . . .
H15G H 0.540891 0.677220 0.340065 0.048 Uiso 1 1 calc R U . . .
C156 C 0.3954(2) 0.65660(14) 0.32402(12) 0.0451(8) Uani 1 1 d . . . . .
H15H H 0.382835 0.681240 0.344302 0.054 Uiso 1 1 calc R U . . .
C157 C 0.3198(2) 0.62381(14) 0.29754(12) 0.0458(8) Uani 1 1 d D . . . .
C158 C 0.3409(3) 0.58966(15) 0.26737(12) 0.0500(9) Uani 1 1 d . . . . .
H15I H 0.290129 0.567612 0.248036 0.060 Uiso 1 1 calc R U . . .
C159 C 0.4335(3) 0.58703(14) 0.26485(12) 0.0465(8) Uani 1 1 d . . . . .
H15J H 0.445550 0.563091 0.243867 0.056 Uiso 1 1 calc R U . . .
C160 C 0.5639(2) 0.52712(13) 0.31664(12) 0.0432(8) Uani 1 1 d . . . . .
C161 C 0.5188(3) 0.53840(14) 0.34968(12) 0.0457(8) Uani 1 1 d . . . . .
H16A H 0.535914 0.571122 0.365841 0.055 Uiso 1 1 calc R U . . .
C162 C 0.4493(3) 0.50249(14) 0.35921(13) 0.0483(9) Uani 1 1 d . . . . .
H16B H 0.419753 0.510983 0.382127 0.058 Uiso 1 1 calc R U . . .
C163 C 0.4210(3) 0.45416(13) 0.33635(13) 0.0474(9) Uani 1 1 d D . . . .
C164 C 0.4673(3) 0.44278(14) 0.30394(13) 0.0492(9) Uani 1 1 d . . . . .
H16C H 0.450803 0.409862 0.288095 0.059 Uiso 1 1 calc R U . . .
C165 C 0.5374(3) 0.47865(13) 0.29423(13) 0.0487(9) Uani 1 1 d . . . . .
H16D H 0.568005 0.469890 0.271744 0.058 Uiso 1 1 calc R U . . .
C166 C 0.7730(2) 0.51814(13) 0.32263(12) 0.0418(8) Uani 1 1 d . . . . .
C167 C 0.7472(3) 0.50249(15) 0.35951(13) 0.0520(9) Uani 1 1 d . . . . .
H16E H 0.690071 0.509960 0.367027 0.062 Uiso 1 1 calc R U . . .
C168 C 0.8030(3) 0.47651(16) 0.38511(13) 0.0555(10) Uani 1 1 d . . . . .
H16F H 0.782083 0.465257 0.409219 0.067 Uiso 1 1 calc R U . . .
C169 C 0.8894(3) 0.46637(14) 0.37644(11) 0.0479(9) Uani 1 1 d D . . . .
C170 C 0.9142(3) 0.48086(13) 0.34001(11) 0.0415(8) Uani 1 1 d . . . . .
H17E H 0.972867 0.474394 0.333527 0.050 Uiso 1 1 calc R U . . .
C171 C 0.8564(2) 0.50489(12) 0.31179(11) 0.0394(7) Uani 1 1 d . . . . .
C172 C 0.8528(2) 0.56184(12) 0.25762(11) 0.0377(7) Uani 1 1 d . . . . .
C173 C 0.8835(2) 0.51961(12) 0.27294(11) 0.0364(7) Uani 1 1 d . . . . .
C174 C 0.9385(2) 0.49163(12) 0.24946(10) 0.0364(7) Uani 1 1 d . . . . .
C175 C 0.9539(3) 0.44218(13) 0.25649(11) 0.0442(8) Uani 1 1 d . . . . .
H17F H 0.927740 0.426384 0.277728 0.053 Uiso 1 1 calc R U . . .
C176 C 1.0056(3) 0.41713(13) 0.23324(12) 0.0472(9) Uani 1 1 d . . . . .
H17G H 1.011618 0.383352 0.237392 0.057 Uiso 1 1 calc R U . . .
C177 C 1.0498(3) 0.44008(13) 0.20343(11) 0.0408(8) Uani 1 1 d . . . . .
C178 C 1.0395(2) 0.48868(12) 0.19595(10) 0.0349(7) Uani 1 1 d . . . . .
C179 C 0.9740(2) 0.51174(11) 0.21553(10) 0.0335(7) Uani 1 1 d . . . . .
C180 C 0.9381(2) 0.55365(12) 0.19936(10) 0.0347(7) Uani 1 1 d . . . . .
C181 C 0.8780(2) 0.57641(12) 0.22001(11) 0.0383(7) Uani 1 1 d . . . . .
H18E H 0.852028 0.603262 0.208413 0.046 Uiso 1 1 calc R U . . .
C182 C 0.8927(2) 0.65486(12) 0.07944(10) 0.0344(7) Uani 1 1 d . . . . .
C183 C 0.9474(2) 0.68838(12) 0.05859(10) 0.0350(7) Uani 1 1 d . . . . .
C184 C 0.9234(2) 0.73678(12) 0.05418(10) 0.0350(7) Uani 1 1 d . . . . .
C185 C 0.8344(2) 0.74561(12) 0.06166(10) 0.0346(7) Uani 1 1 d . . . . .
C186 C 0.7696(2) 0.70617(12) 0.07248(10) 0.0351(7) Uani 1 1 d . . . . .
C187 C 0.7988(2) 0.66123(12) 0.08233(10) 0.0358(7) Uani 1 1 d . . . . .
C188 C 0.9407(2) 0.61705(12) 0.10001(10) 0.0342(7) Uani 1 1 d . . . . .
C189 C 0.9162(2) 0.60113(12) 0.13730(11) 0.0369(7) Uani 1 1 d . . . . .
H18F H 0.865733 0.613568 0.147547 0.044 Uiso 1 1 calc R U . . .
C190 C 0.9619(2) 0.56852(12) 0.15943(10) 0.0343(7) Uani 1 1 d . . . . .
C191 C 1.0400(2) 0.55122(11) 0.14469(10) 0.0321(6) Uani 1 1 d . . . . .
C192 C 1.0877(2) 0.51660(12) 0.16671(10) 0.0340(7) Uani 1 1 d . . . . .
C193 C 1.1790(2) 0.51295(12) 0.16116(10) 0.0381(7) Uani 1 1 d . . . . .
C194 C 1.2178(2) 0.53699(14) 0.13049(11) 0.0431(8) Uani 1 1 d . . . . .
H19D H 1.280746 0.534323 0.127190 0.052 Uiso 1 1 calc R U . . .
C195 C 1.1665(2) 0.56428(13) 0.10519(11) 0.0411(8) Uani 1 1 d . . . . .
H19E H 1.192795 0.578363 0.083265 0.049 Uiso 1 1 calc R U . . .
C196 C 1.0748(2) 0.57218(12) 0.11075(10) 0.0346(7) Uani 1 1 d . . . . .
C197 C 1.0201(2) 0.60286(11) 0.08652(10) 0.0338(7) Uani 1 1 d . . . . .
C198 C 1.0179(2) 0.66733(12) 0.03783(10) 0.0369(7) Uani 1 1 d . . . . .
C199 C 1.0436(2) 0.62116(12) 0.04828(10) 0.0348(7) Uani 1 1 d . . . . .
C200 C 1.0841(2) 0.59265(13) 0.01987(11) 0.0400(7) Uani 1 1 d . . . . .
H20B H 1.096850 0.560447 0.026021 0.048 Uiso 1 1 calc R U . . .
C201 C 1.1060(3) 0.60945(13) -0.01633(11) 0.0425(8) Uani 1 1 d D . . . .
C202 C 1.0889(3) 0.65740(14) -0.02406(11) 0.0467(8) Uani 1 1 d . . . . .
H20C H 1.108098 0.671189 -0.047618 0.056 Uiso 1 1 calc R U . . .
C203 C 1.0452(3) 0.68491(14) 0.00162(11) 0.0449(8) Uani 1 1 d . . . . .
H20D H 1.032735 0.716927 -0.005164 0.054 Uiso 1 1 calc R U . . .
C204 C 0.9953(2) 0.77807(12) 0.04403(10) 0.0381(7) Uani 1 1 d . . . . .
C205 C 1.0866(3) 0.78968(13) 0.06827(11) 0.0438(8) Uani 1 1 d . . . . .
H20E H 1.101243 0.773046 0.092339 0.053 Uiso 1 1 calc R U . . .
C206 C 1.1575(3) 0.82500(15) 0.05836(13) 0.0499(9) Uani 1 1 d . . . . .
H20F H 1.219282 0.832535 0.076017 0.060 Uiso 1 1 calc R U . . .
C207 C 1.1400(3) 0.84933(14) 0.02335(12) 0.0481(9) Uani 1 1 d D . . . .
C208 C 1.0475(3) 0.83844(13) -0.00072(12) 0.0457(8) Uani 1 1 d . . . . .
H20G H 1.033036 0.855092 -0.024789 0.055 Uiso 1 1 calc R U . . .
C209 C 0.9760(3) 0.80389(13) 0.00963(11) 0.0437(8) Uani 1 1 d . . . . .
H20H H 0.913150 0.797836 -0.006982 0.052 Uiso 1 1 calc R U . . .
C210 C 0.8072(2) 0.79672(12) 0.06019(10) 0.0363(7) Uani 1 1 d . . . . .
C211 C 0.8550(3) 0.83749(14) 0.08971(12) 0.0481(8) Uani 1 1 d . . . . .
H21E H 0.912285 0.834767 0.108096 0.058 Uiso 1 1 calc R U . . .
C212 C 0.8202(3) 0.88244(14) 0.09286(13) 0.0544(10) Uani 1 1 d . . . . .
H21F H 0.853916 0.909835 0.113678 0.065 Uiso 1 1 calc R U . . .
C213 C 0.7374(3) 0.88835(13) 0.06630(12) 0.0463(8) Uani 1 1 d D . . . .
C214 C 0.6933(3) 0.84855(14) 0.03557(12) 0.0457(8) Uani 1 1 d . . . . .
H21G H 0.638043 0.851935 0.016155 0.055 Uiso 1 1 calc R U . . .
C215 C 0.7275(3) 0.80354(13) 0.03218(11) 0.0422(8) Uani 1 1 d . . . . .
H21H H 0.695855 0.776910 0.010292 0.051 Uiso 1 1 calc R U . . .
C216 C 0.6698(2) 0.71268(12) 0.07493(10) 0.0373(7) Uani 1 1 d . . . . .
C217 C 0.6509(2) 0.74641(14) 0.10560(11) 0.0424(8) Uani 1 1 d . . . . .
H21I H 0.702474 0.767013 0.125548 0.051 Uiso 1 1 calc R U . . .
C218 C 0.5578(3) 0.75080(15) 0.10783(13) 0.0495(9) Uani 1 1 d . . . . .
H21J H 0.546676 0.773965 0.129633 0.059 Uiso 1 1 calc R U . . .
C219 C 0.4809(3) 0.72221(15) 0.07905(14) 0.0553(10) Uani 1 1 d D . . . .
C220 C 0.5001(3) 0.68849(15) 0.04830(15) 0.0585(11) Uani 1 1 d . . . . .
H22D H 0.448422 0.668152 0.028228 0.070 Uiso 1 1 calc R U . . .
C221 C 0.5923(3) 0.68358(14) 0.04595(13) 0.0489(9) Uani 1 1 d . . . . .
H22E H 0.603206 0.660078 0.024329 0.059 Uiso 1 1 calc R U . . .
C222 C 0.7310(2) 0.61911(14) 0.09351(14) 0.0519(10) Uani 1 1 d . . . . .
C223 C 0.6827(3) 0.62626(18) 0.12679(16) 0.0639(12) Uani 1 1 d . . . . .
H22F H 0.682483 0.660210 0.137929 0.077 Uiso 1 1 calc R U . . .
C224 C 0.6356(3) 0.5881(2) 0.14447(18) 0.0743(13) Uani 1 1 d . . . . .
H22G H 0.607201 0.595874 0.167899 0.089 Uiso 1 1 calc R U . . .
C225 C 0.6302(3) 0.53889(19) 0.12802(17) 0.0780(14) Uani 1 1 d D . . . .
C226 C 0.6708(4) 0.53071(19) 0.09266(19) 0.0803(15) Uani 1 1 d . . . . .
H22H H 0.665719 0.496677 0.080188 0.096 Uiso 1 1 calc R U . . .
C227 C 0.7200(3) 0.57070(16) 0.0739(2) 0.0802(16) Uani 1 1 d . . . . .
H22I H 0.743703 0.563643 0.048967 0.096 Uiso 1 1 calc R U . . .
C228 C 1.0458(3) 0.77621(18) 0.21175(13) 0.0758(15) Uani 1 1 d D . . . .
C229 C 1.1422(7) 0.7888(5) 0.2425(4) 0.0923(17) Uani 0.5 1 d D U P I 1
H22J H 1.133444 0.803274 0.270105 0.138 Uiso 0.5 1 calc R U P I 1
H22K H 1.168438 0.757834 0.245249 0.138 Uiso 0.5 1 calc R U P I 1
H22L H 1.186416 0.813543 0.231781 0.138 Uiso 0.5 1 calc R U P I 1
C230 C 1.0535(8) 0.7540(4) 0.1689(2) 0.0923(17) Uani 0.5 1 d D U P I 1
H23E H 0.990101 0.746585 0.150385 0.138 Uiso 0.5 1 calc R U P I 1
H23F H 1.096669 0.778285 0.157281 0.138 Uiso 0.5 1 calc R U P I 1
H23G H 1.078691 0.722576 0.170750 0.138 Uiso 0.5 1 calc R U P I 1
C231 C 1.0060(7) 0.8272(3) 0.2071(4) 0.0923(17) Uani 0.5 1 d D U P I 1
H23H H 1.000159 0.842703 0.234922 0.138 Uiso 0.5 1 calc R U P I 1
H23I H 1.050134 0.850745 0.195399 0.138 Uiso 0.5 1 calc R U P I 1
H23J H 0.943098 0.819584 0.188275 0.138 Uiso 0.5 1 calc R U P I 1
C232 C 0.6538(3) 0.85370(14) 0.24447(12) 0.0628(11) Uani 1 1 d D . . . .
C233 C 0.7453(7) 0.8701(4) 0.2279(4) 0.0732(12) Uani 0.5 1 d D U P J 1
H23K H 0.800697 0.865341 0.248306 0.110 Uiso 0.5 1 calc R U P J 1
H23L H 0.741930 0.849557 0.200881 0.110 Uiso 0.5 1 calc R U P J 1
H23M H 0.751843 0.906034 0.224035 0.110 Uiso 0.5 1 calc R U P J 1
C234 C 0.5679(7) 0.8611(6) 0.2129(4) 0.0732(12) Uani 0.5 1 d D U P J 1
H23N H 0.509392 0.850619 0.223471 0.110 Uiso 0.5 1 calc R U P J 1
H23O H 0.574367 0.897025 0.208987 0.110 Uiso 0.5 1 calc R U P J 1
H23P H 0.564453 0.840547 0.185833 0.110 Uiso 0.5 1 calc R U P J 1
C235 C 0.6593(11) 0.8896(4) 0.2859(3) 0.0732(12) Uani 0.5 1 d D U P J 1
H23Q H 0.714185 0.885807 0.307009 0.110 Uiso 0.5 1 calc R U P J 1
H23R H 0.666861 0.924881 0.280044 0.110 Uiso 0.5 1 calc R U P J 1
H23S H 0.600462 0.880822 0.296572 0.110 Uiso 0.5 1 calc R U P J 1
C236 C 0.2134(3) 0.62290(16) 0.29980(13) 0.0637(12) Uani 1 1 d D . . . .
C237 C 0.1592(11) 0.6276(9) 0.2554(4) 0.064(4) Uani 0.5 1 d D U P K 1
H23T H 0.164709 0.599035 0.235345 0.096 Uiso 0.5 1 calc R U P K 1
H23U H 0.091601 0.627127 0.255997 0.096 Uiso 0.5 1 calc R U P K 1
H23V H 0.186788 0.659543 0.246632 0.096 Uiso 0.5 1 calc R U P K 1
C238 C 0.2026(15) 0.6683(7) 0.3299(6) 0.069(5) Uani 0.5 1 d D U P K 1
H23W H 0.229364 0.699912 0.320390 0.103 Uiso 0.5 1 calc R U P K 1
H23X H 0.134696 0.667333 0.330072 0.103 Uiso 0.5 1 calc R U P K 1
H23Y H 0.236784 0.666571 0.358418 0.103 Uiso 0.5 1 calc R U P K 1
C239 C 0.1713(15) 0.5734(6) 0.3148(8) 0.095(9) Uani 0.5 1 d D U P K 1
H23Z H 0.178155 0.544360 0.295626 0.142 Uiso 0.5 1 calc R U P K 1
H24B H 0.205571 0.571788 0.343337 0.142 Uiso 0.5 1 calc R U P K 1
H24C H 0.103482 0.572550 0.314991 0.142 Uiso 0.5 1 calc R U P K 1
C240 C 0.3422(3) 0.41584(14) 0.34801(14) 0.0629(12) Uani 1 1 d D . . . .
C241 C 0.2487(8) 0.4371(6) 0.3362(5) 0.077(4) Uani 0.5 1 d D U P L 1
H24D H 0.236973 0.440644 0.306163 0.116 Uiso 0.5 1 calc R U P L 1
H24E H 0.194868 0.413687 0.342249 0.116 Uiso 0.5 1 calc R U P L 1
H24F H 0.255357 0.470353 0.352916 0.116 Uiso 0.5 1 calc R U P L 1
C242 C 0.3603(15) 0.4104(8) 0.3946(3) 0.128(10) Uani 0.5 1 d D U P L 1
H24G H 0.370298 0.443893 0.411303 0.192 Uiso 0.5 1 calc R U P L 1
H24H H 0.304908 0.388411 0.400885 0.192 Uiso 0.5 1 calc R U P L 1
H24I H 0.417211 0.395303 0.401744 0.192 Uiso 0.5 1 calc R U P L 1
C243 C 0.3262(14) 0.3640(4) 0.3210(6) 0.056(5) Uani 0.5 1 d D U P L 1
H24J H 0.314760 0.368403 0.291053 0.084 Uiso 0.5 1 calc R U P L 1
H24K H 0.383000 0.348692 0.327699 0.084 Uiso 0.5 1 calc R U P L 1
H24L H 0.270697 0.341800 0.326841 0.084 Uiso 0.5 1 calc R U P L 1
C244 C 0.9539(3) 0.44140(17) 0.40824(12) 0.0622(11) Uani 1 1 d D . . . .
C245 C 0.9721(18) 0.4733(8) 0.4521(4) 0.151(13) Uani 0.5 1 d D U P M 1
H24M H 0.910881 0.475203 0.460460 0.227 Uiso 0.5 1 calc R U P M 1
H24N H 1.011145 0.457361 0.472763 0.227 Uiso 0.5 1 calc R U P M 1
H24O H 1.005816 0.507623 0.450873 0.227 Uiso 0.5 1 calc R U P M 1
C246 C 0.9016(8) 0.3881(3) 0.4116(4) 0.053(4) Uani 0.5 1 d D U P M 1
H24P H 0.839765 0.390229 0.419229 0.079 Uiso 0.5 1 calc R U P M 1
H24Q H 0.891335 0.366559 0.384399 0.079 Uiso 0.5 1 calc R U P M 1
H24R H 0.940331 0.373315 0.433302 0.079 Uiso 0.5 1 calc R U P M 1
C247 C 1.0508(9) 0.4394(9) 0.3963(7) 0.114(10) Uani 0.5 1 d D U P M 1
H24S H 1.082873 0.473766 0.394375 0.171 Uiso 0.5 1 calc R U P M 1
H24T H 1.090275 0.424889 0.417976 0.171 Uiso 0.5 1 calc R U P M 1
H24U H 1.041278 0.418134 0.369072 0.171 Uiso 0.5 1 calc R U P M 1
C248 C 1.1550(9) 0.3819(5) 0.1884(4) 0.053(2) Uani 0.5 1 d . U P V 1
H24V H 1.151113 0.356088 0.163945 0.064 Uiso 0.5 1 calc R U P V 1
H24W H 1.135841 0.363917 0.211525 0.064 Uiso 0.5 1 calc R U P V 1
C48D C 1.1796(9) 0.3931(5) 0.2038(3) 0.053(2) Uani 0.5 1 d . U P V 2
H48A H 1.200299 0.412436 0.232510 0.064 Uiso 0.5 1 calc R U P V 2
H48B H 1.162376 0.356515 0.206153 0.064 Uiso 0.5 1 calc R U P V 2
C249 C 1.2634(8) 0.4117(4) 0.2035(4) 0.068(2) Uani 0.5 1 d . U P V 1
H24X H 1.273764 0.430884 0.232037 0.082 Uiso 0.5 1 calc R U P V 1
H24Y H 1.308939 0.388077 0.203443 0.082 Uiso 0.5 1 calc R U P V 1
C49D C 1.2547(8) 0.4025(4) 0.1787(4) 0.068(2) Uani 0.5 1 d . U P V 2
H49A H 1.227694 0.389073 0.148693 0.082 Uiso 0.5 1 calc R U P V 2
H49B H 1.307092 0.384531 0.188653 0.082 Uiso 0.5 1 calc R U P V 2
C250 C 1.2745(12) 0.4483(7) 0.1698(4) 0.051(3) Uani 0.5 1 d . U P V 1
H25D H 1.342070 0.459232 0.167710 0.062 Uiso 0.5 1 calc R U P V 1
H25E H 1.235836 0.433498 0.141608 0.062 Uiso 0.5 1 calc R U P V 1
C50D C 1.2929(12) 0.4575(7) 0.1827(4) 0.051(3) Uani 0.5 1 d . U P V 2
H50A H 1.349982 0.465603 0.205765 0.062 Uiso 0.5 1 calc R U P V 2
H50B H 1.315030 0.464218 0.156309 0.062 Uiso 0.5 1 calc R U P V 2
C251 C 1.1464(3) 0.57733(14) -0.04824(11) 0.0527(9) Uani 1 1 d D . . . .
C252 C 1.1208(13) 0.5212(3) -0.0446(6) 0.079(6) Uani 0.5 1 d D U P N 1
H25F H 1.145092 0.515447 -0.015699 0.118 Uiso 0.5 1 calc R U P N 1
H25G H 1.051219 0.510279 -0.051514 0.118 Uiso 0.5 1 calc R U P N 1
H25H H 1.149749 0.501646 -0.064225 0.118 Uiso 0.5 1 calc R U P N 1
C253 C 1.2554(6) 0.5946(8) -0.0393(7) 0.148(11) Uani 0.5 1 d D U P N 1
H25I H 1.270987 0.630878 -0.041758 0.221 Uiso 0.5 1 calc R U P N 1
H25J H 1.282397 0.588918 -0.010729 0.221 Uiso 0.5 1 calc R U P N 1
H25K H 1.282472 0.575211 -0.059764 0.221 Uiso 0.5 1 calc R U P N 1
C254 C 1.1073(14) 0.5847(8) -0.0938(3) 0.113(8) Uani 0.5 1 d D U P N 1
H25L H 1.122941 0.620732 -0.096968 0.169 Uiso 0.5 1 calc R U P N 1
H25M H 1.136326 0.564767 -0.113100 0.169 Uiso 0.5 1 calc R U P N 1
H25N H 1.037795 0.573399 -0.100389 0.169 Uiso 0.5 1 calc R U P N 1
C255 C 1.2176(3) 0.88790(15) 0.01026(12) 0.0587(10) Uani 1 1 d D . . . .
C256 C 1.3178(6) 0.8846(4) 0.0330(3) 0.0690(12) Uani 0.5 1 d D U P O 1
H25O H 1.329167 0.850064 0.026976 0.103 Uiso 0.5 1 calc R U P O 1
H25P H 1.365198 0.908543 0.023274 0.103 Uiso 0.5 1 calc R U P O 1
H25Q H 1.323308 0.893256 0.063501 0.103 Uiso 0.5 1 calc R U P O 1
C257 C 1.2146(10) 0.8746(6) -0.0376(2) 0.0690(12) Uani 0.5 1 d D U P O 1
H25R H 1.228523 0.840478 -0.043114 0.103 Uiso 0.5 1 calc R U P O 1
H25S H 1.150977 0.875721 -0.053556 0.103 Uiso 0.5 1 calc R U P O 1
H25T H 1.262538 0.899286 -0.046344 0.103 Uiso 0.5 1 calc R U P O 1
C258 C 1.1960(10) 0.9407(3) 0.0185(5) 0.0690(12) Uani 0.5 1 d D U P O 1
H25U H 1.131353 0.941378 0.003474 0.103 Uiso 0.5 1 calc R U P O 1
H25V H 1.200469 0.949838 0.048876 0.103 Uiso 0.5 1 calc R U P O 1
H25W H 1.242359 0.965126 0.008649 0.103 Uiso 0.5 1 calc R U P O 1
C259 C 0.6950(3) 0.93673(14) 0.07298(13) 0.0600(11) Uani 1 1 d D . . . .
C260 C 0.7723(11) 0.9835(5) 0.0896(6) 0.095(7) Uani 0.5 1 d D U P P 1
H26E H 0.816459 0.987488 0.070026 0.142 Uiso 0.5 1 calc R U P P 1
H26F H 0.742801 1.013592 0.091985 0.142 Uiso 0.5 1 calc R U P P 1
H26G H 0.807491 0.979577 0.117347 0.142 Uiso 0.5 1 calc R U P P 1
C261 C 0.6363(12) 0.9460(6) 0.0304(4) 0.072(4) Uani 0.5 1 d D U P P 1
H26H H 0.585899 0.916264 0.019070 0.107 Uiso 0.5 1 calc R U P P 1
H26I H 0.607441 0.975940 0.035054 0.107 Uiso 0.5 1 calc R U P P 1
H26J H 0.678762 0.951527 0.010316 0.107 Uiso 0.5 1 calc R U P P 1
C262 C 0.6223(11) 0.9273(7) 0.1015(5) 0.098(6) Uani 0.5 1 d D U P P 1
H26K H 0.574461 0.896825 0.089237 0.147 Uiso 0.5 1 calc R U P P 1
H26L H 0.655220 0.922574 0.129492 0.147 Uiso 0.5 1 calc R U P P 1
H26M H 0.590530 0.956589 0.104129 0.147 Uiso 0.5 1 calc R U P P 1
C263 C 0.3761(3) 0.72643(17) 0.07933(16) 0.0794(15) Uani 1 1 d D . . . .
C264 C 0.3411(7) 0.7460(5) 0.0355(3) 0.0838(13) Uani 0.5 1 d D U P Q 1
H26N H 0.379310 0.779382 0.034864 0.126 Uiso 0.5 1 calc R U P Q 1
H26O H 0.348973 0.721919 0.012230 0.126 Uiso 0.5 1 calc R U P Q 1
H26P H 0.273562 0.748595 0.032430 0.126 Uiso 0.5 1 calc R U P Q 1
C265 C 0.3668(14) 0.7655(6) 0.1147(5) 0.0838(13) Uani 0.5 1 d D U P Q 1
H26Q H 0.411599 0.797167 0.115007 0.126 Uiso 0.5 1 calc R U P Q 1
H26R H 0.301365 0.771992 0.110126 0.126 Uiso 0.5 1 calc R U P Q 1
H26S H 0.381589 0.752653 0.141746 0.126 Uiso 0.5 1 calc R U P Q 1
C266 C 0.3110(6) 0.6756(3) 0.0751(4) 0.0838(13) Uani 0.5 1 d D U P Q 1
H26T H 0.322025 0.652976 0.051573 0.126 Uiso 0.5 1 calc R U P Q 1
H26U H 0.324528 0.660656 0.101225 0.126 Uiso 0.5 1 calc R U P Q 1
H26V H 0.244304 0.679995 0.069606 0.126 Uiso 0.5 1 calc R U P Q 1
C267 C 0.5868(4) 0.4927(2) 0.14837(17) 0.0913(17) Uani 1 1 d D . . . .
C268 C 0.4980(8) 0.4663(5) 0.1148(4) 0.0994(18) Uani 0.5 1 d D U P R 1
H26W H 0.517999 0.455431 0.088632 0.149 Uiso 0.5 1 calc R U P R 1
H26X H 0.465353 0.436688 0.125093 0.149 Uiso 0.5 1 calc R U P R 1
H26Y H 0.454354 0.490156 0.109400 0.149 Uiso 0.5 1 calc R U P R 1
C269 C 0.5537(12) 0.5092(7) 0.1887(4) 0.0994(18) Uani 0.5 1 d D U P R 1
H26Z H 0.507139 0.531412 0.182582 0.149 Uiso 0.5 1 calc R U P R 1
H27E H 0.523917 0.479251 0.199461 0.149 Uiso 0.5 1 calc R U P R 1
H27F H 0.608795 0.527721 0.209834 0.149 Uiso 0.5 1 calc R U P R 1
C270 C 0.6595(8) 0.4581(4) 0.1566(4) 0.0994(18) Uani 0.5 1 d D U P R 1
H27G H 0.679599 0.447999 0.130232 0.149 Uiso 0.5 1 calc R U P R 1
H27H H 0.715213 0.476251 0.177544 0.149 Uiso 0.5 1 calc R U P R 1
H27I H 0.630335 0.427780 0.167171 0.149 Uiso 0.5 1 calc R U P R 1
C271 C 0.2098(14) 0.3514(5) 0.0377(5) 0.1756(15) Uani 0.5 1 d D U P . .
H27J H 0.147756 0.328552 0.035817 0.211 Uiso 0.5 1 calc R U P . .
H27K H 0.225592 0.347772 0.009248 0.211 Uiso 0.5 1 calc R U P . .
C272 C -0.0116(9) 0.2372(4) 0.1136(5) 0.1348(10) Uani 0.5 1 d D U P . .
H27L H -0.003492 0.211585 0.133034 0.162 Uiso 0.5 1 calc R U P . .
H27M H -0.059449 0.220674 0.088132 0.162 Uiso 0.5 1 calc R U P . .
C273 C 0.2811(10) 0.3646(4) 0.5346(3) 0.1166(8) Uani 0.5 1 d D U P . .
H27N H 0.260345 0.330228 0.518294 0.140 Uiso 0.5 1 calc R U P . .
H27S H 0.349055 0.375844 0.533436 0.140 Uiso 0.5 1 calc R U P . .
C274 C 0.056(4) 0.3976(8) 0.5961(6) 0.102(2) Uani 0.125 1 d D U P . .
H27O H 0.126855 0.406769 0.603677 0.122 Uiso 0.125 1 calc R U P . .
H27P H 0.029422 0.421993 0.613123 0.122 Uiso 0.125 1 calc R U P . .
C275 C 0.0702(15) -0.0080(7) 0.1804(7) 0.1176(16) Uani 0.25 1 d D U P . .
H27Q H 0.128150 -0.001699 0.202971 0.141 Uiso 0.25 1 calc R U P . .
H27R H 0.066250 0.024071 0.168414 0.141 Uiso 0.25 1 calc R U P . .
Cl1 Cl 0.2943(4) 0.3290(3) 0.07087(16) 0.1756(15) Uani 0.5 1 d D U P . .
Cl2 Cl 0.1929(4) 0.4128(3) 0.04873(16) 0.1756(15) Uani 0.5 1 d D U P . .
Cl3 Cl 0.0937(4) 0.25760(17) 0.09963(13) 0.1348(10) Uani 0.5 1 d D U P . .
Cl4 Cl -0.0547(4) 0.28854(17) 0.13878(13) 0.1348(10) Uani 0.5 1 d D U P . .
Cl5 Cl 0.2155(3) 0.40526(12) 0.50802(13) 0.1166(8) Uani 0.5 1 d D U P . .
Cl6 Cl 0.2757(3) 0.35845(12) 0.58747(13) 0.1166(8) Uani 0.5 1 d D U P . .
Cl7 Cl 0.0177(11) 0.4006(5) 0.5422(3) 0.102(2) Uani 0.125 1 d D U P . .
Cl8 Cl 0.0186(11) 0.3359(5) 0.6068(3) 0.102(2) Uani 0.125 1 d D U P . .
Cl9 Cl -0.0306(6) -0.0246(2) 0.2027(2) 0.1176(16) Uani 0.25 1 d D U P . .
Cl10 Cl 0.0824(6) -0.0545(2) 0.1405(2) 0.1176(16) Uani 0.25 1 d D U P . .
O1 O 0.58306(18) 0.26794(12) 0.28145(8) 0.0568(7) Uani 1 1 d . . . . .
O2 O 0.46532(18) 0.32455(10) 0.24656(8) 0.0507(6) Uani 1 1 d . . . . .
O3 O 1.0944(2) 0.41240(9) 0.17782(8) 0.0523(6) Uani 1 1 d . . . . .
O4 O 1.23449(18) 0.49076(10) 0.19012(8) 0.0486(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C97 C00B H00A 109.5 . . ?
C97 C00B H00B 109.5 . . ?
H00A C00B H00B 109.5 . . ?
C97 C00B H00C 109.5 . . ?
H00A C00B H00C 109.5 . . ?
H00B C00B H00C 109.5 . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 C7 121.5(3) . . ?
C6 C1 C7 119.5(3) . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 C13 120.4(3) . . ?
C3 C2 C13 119.4(3) . . ?
C101 C02B H02A 109.5 . . ?
C101 C02B H02B 109.5 . . ?
H02A C02B H02B 109.5 . . ?
C101 C02B H02C 109.5 . . ?
H02A C02B H02C 109.5 . . ?
H02B C02B H02C 109.5 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 C19 122.2(3) . . ?
C2 C3 C19 117.5(3) . . ?
C101 C03B H03A 109.5 . . ?
C101 C03B H03B 109.5 . . ?
H03A C03B H03B 109.5 . . ?
C101 C03B H03C 109.5 . . ?
H03A C03B H03C 109.5 . . ?
H03B C03B H03C 109.5 . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 C25 121.5(3) . . ?
C5 C4 C25 119.6(3) . . ?
C101 C04B H04A 109.5 . . ?
C101 C04B H04B 109.5 . . ?
H04A C04B H04B 109.5 . . ?
C101 C04B H04C 109.5 . . ?
H04A C04B H04C 109.5 . . ?
H04B C04B H04C 109.5 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 C31 116.1(3) . . ?
C4 C5 C31 124.2(3) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C37 117.3(3) . . ?
C1 C6 C37 123.6(3) . . ?
C105 C06B H06A 109.5 . . ?
C105 C06B H06B 109.5 . . ?
H06A C06B H06B 109.5 . . ?
C105 C06B H06C 109.5 . . ?
H06A C06B H06C 109.5 . . ?
H06B C06B H06C 109.5 . . ?
C8 C7 C12 117.5(3) . . ?
C8 C7 C1 120.9(3) . . ?
C12 C7 C1 121.4(3) . . ?
C105 C07B H07A 109.5 . . ?
C105 C07B H07B 109.5 . . ?
H07A C07B H07B 109.5 . . ?
C105 C07B H07C 109.5 . . ?
H07A C07B H07C 109.5 . . ?
H07B C07B H07C 109.5 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C105 C08B H08A 109.5 . . ?
C105 C08B H08B 109.5 . . ?
H08A C08B H08B 109.5 . . ?
C105 C08B H08C 109.5 . . ?
H08A C08B H08C 109.5 . . ?
H08B C08B H08C 109.5 . . ?
C8 C9 C10 121.7(3) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C11 C10 C9 116.4(3) . . ?
C11 C10 C93 123.1(3) . . ?
C9 C10 C93 120.5(3) . . ?
C109 C10B H10A 109.5 . . ?
C109 C10B H10B 109.5 . . ?
H10A C10B H10B 109.5 . . ?
C109 C10B H10C 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C109 C11B H11B 109.5 . . ?
C109 C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C109 C11B H11D 109.5 . . ?
H11B C11B H11D 109.5 . . ?
H11C C11B H11D 109.5 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12A 119.5 . . ?
C7 C12 H12A 119.5 . . ?
C109 C12B H12B 109.5 . . ?
C109 C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C109 C12B H12D 109.5 . . ?
H12B C12B H12D 109.5 . . ?
H12C C12B H12D 109.5 . . ?
C18 C13 C14 117.9(3) . . ?
C18 C13 C2 120.0(3) . . ?
C14 C13 C2 122.1(3) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C16 C15 C14 121.9(4) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 117.2(4) . . ?
C15 C16 C97 122.8(4) . . ?
C17 C16 C97 120.0(4) . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C116 C17B H17B 109.5 . . ?
C116 C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C116 C17B H17D 109.5 . . ?
H17B C17B H17D 109.5 . . ?
H17C C17B H17D 109.5 . . ?
C13 C18 C17 120.9(4) . . ?
C13 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C116 C18B H18B 109.5 . . ?
C116 C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C116 C18B H18D 109.5 . . ?
H18B C18B H18D 109.5 . . ?
H18C C18B H18D 109.5 . . ?
C20 C19 C24 118.0(3) . . ?
C20 C19 C3 120.5(3) . . ?
C24 C19 C3 121.1(3) . . ?
C116 C19B H19A 109.5 . . ?
C116 C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C116 C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C22 C21 C20 121.7(4) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
C120 C21B H21B 109.5 . . ?
C120 C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C120 C21B H21D 109.5 . . ?
H21B C21B H21D 109.5 . . ?
H21C C21B H21D 109.5 . . ?
C21 C22 C23 117.2(3) . . ?
C21 C22 C101 121.4(4) . . ?
C23 C22 C101 121.4(4) . . ?
C120 C22B H22A 109.5 . . ?
C120 C22B H22B 109.5 . . ?
H22A C22B H22B 109.5 . . ?
C120 C22B H22C 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C22 C23 C24 121.7(4) . . ?
C22 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C120 C23B H23B 109.5 . . ?
C120 C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C120 C23B H23D 109.5 . . ?
H23B C23B H23D 109.5 . . ?
H23C C23B H23D 109.5 . . ?
C19 C24 C23 120.5(4) . . ?
C19 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C26 C25 C30 117.3(3) . . ?
C26 C25 C4 124.3(3) . . ?
C30 C25 C4 118.4(3) . . ?
C124 C25B H25A 109.5 . . ?
C124 C25B H25B 109.5 . . ?
H25A C25B H25B 109.5 . . ?
C124 C25B H25C 109.5 . . ?
H25A C25B H25C 109.5 . . ?
H25B C25B H25C 109.5 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 . . ?
C124 C26B H26B 109.5 . . ?
C124 C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C124 C26B H26D 109.5 . . ?
H26B C26B H26D 109.5 . . ?
H26C C26B H26D 109.5 . . ?
C28 C27 C26 121.4(3) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C124 C27B H27B 109.5 . . ?
C124 C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C124 C27B H27D 109.5 . . ?
H27B C27B H27D 109.5 . . ?
H27C C27B H27D 109.5 . . ?
C27 C28 C29 117.5(3) . . ?
C27 C28 C105 123.1(3) . . ?
C29 C28 C105 119.4(3) . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C128 C29B H29B 109.5 . . ?
C128 C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C128 C29B H29D 109.5 . . ?
H29B C29B H29D 109.5 . . ?
H29C C29B H29D 109.5 . . ?
C228 C29D H29E 109.5 . . ?
C228 C29D H29F 109.5 . . ?
H29E C29D H29F 109.5 . . ?
C228 C29D H29G 109.5 . . ?
H29E C29D H29G 109.5 . . ?
H29F C29D H29G 109.5 . . ?
C29 C30 C25 121.4(3) . . ?
C29 C30 H30A 119.3 . . ?
C25 C30 H30A 119.3 . . ?
C128 C30B H30B 109.5 . . ?
C128 C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
C128 C30B H30D 109.5 . . ?
H30B C30B H30D 109.5 . . ?
H30C C30B H30D 109.5 . . ?
C228 C30D H30E 109.5 . . ?
C228 C30D H30F 109.5 . . ?
H30E C30D H30F 109.5 . . ?
C228 C30D H30G 109.5 . . ?
H30E C30D H30G 109.5 . . ?
H30F C30D H30G 109.5 . . ?
C36 C31 C32 117.0(3) . . ?
C36 C31 C5 119.4(3) . . ?
C32 C31 C5 122.0(3) . . ?
C128 C31B H31A 109.5 . . ?
C128 C31B H31B 109.5 . . ?
H31A C31B H31B 109.5 . . ?
C128 C31B H31C 109.5 . . ?
H31A C31B H31C 109.5 . . ?
H31B C31B H31C 109.5 . . ?
C228 C31D H31D 109.5 . . ?
C228 C31D H31E 109.5 . . ?
H31D C31D H31E 109.5 . . ?
C228 C31D H31F 109.5 . . ?
H31D C31D H31F 109.5 . . ?
H31E C31D H31F 109.5 . . ?
C33 C32 C31 121.9(3) . . ?
C33 C32 H32A 119.0 . . ?
C31 C32 H32A 119.0 . . ?
C32 C33 C34 121.2(3) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C232 C33D H33B 109.5 . . ?
C232 C33D H33C 109.5 . . ?
H33B C33D H33C 109.5 . . ?
C232 C33D H33D 109.5 . . ?
H33B C33D H33D 109.5 . . ?
H33C C33D H33D 109.5 . . ?
C35 C34 C33 117.2(3) . . ?
C35 C34 C109 120.7(3) . . ?
C33 C34 C109 121.9(3) . . ?
C232 C34D H34A 109.5 . . ?
C232 C34D H34B 109.5 . . ?
H34A C34D H34B 109.5 . . ?
C232 C34D H34C 109.5 . . ?
H34A C34D H34C 109.5 . . ?
H34B C34D H34C 109.5 . . ?
C34 C35 C36 123.0(3) . . ?
C34 C35 H35A 118.5 . . ?
C36 C35 H35A 118.5 . . ?
C232 C35D H35B 109.5 . . ?
C232 C35D H35C 109.5 . . ?
H35B C35D H35C 109.5 . . ?
C232 C35D H35D 109.5 . . ?
H35B C35D H35D 109.5 . . ?
H35C C35D H35D 109.5 . . ?
C35 C36 C31 119.1(3) . . ?
C35 C36 C38 122.4(3) . . ?
C31 C36 C38 118.3(3) . . ?
C38 C37 C46 119.2(3) . . ?
C38 C37 C6 119.5(3) . . ?
C46 C37 C6 120.9(3) . . ?
C236 C37D H37A 109.5 . . ?
C236 C37D H37B 109.5 . . ?
H37A C37D H37B 109.5 . . ?
C236 C37D H37C 109.5 . . ?
H37A C37D H37C 109.5 . . ?
H37B C37D H37C 109.5 . . ?
C37 C38 C39 119.1(3) . . ?
C37 C38 C36 117.4(3) . . ?
C39 C38 C36 123.5(3) . . ?
C236 C38D H38A 109.5 . . ?
C236 C38D H38B 109.5 . . ?
H38A C38D H38B 109.5 . . ?
C236 C38D H38C 109.5 . . ?
H38A C38D H38C 109.5 . . ?
H38B C38D H38C 109.5 . . ?
C40 C39 C44 116.6(3) . . ?
C40 C39 C38 123.8(3) . . ?
C44 C39 C38 119.6(3) . . ?
C236 C39D H39A 109.5 . . ?
C236 C39D H39B 109.5 . . ?
H39A C39D H39B 109.5 . . ?
C236 C39D H39C 109.5 . . ?
H39A C39D H39C 109.5 . . ?
H39B C39D H39C 109.5 . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C40 C41 C42 121.1(3) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C240 C41D H41B 109.5 . . ?
C240 C41D H41C 109.5 . . ?
H41B C41D H41C 109.5 . . ?
C240 C41D H41D 109.5 . . ?
H41B C41D H41D 109.5 . . ?
H41C C41D H41D 109.5 . . ?
O1 C42 C41 122.1(3) . . ?
O1 C42 C43 117.2(3) . . ?
C41 C42 C43 120.0(3) . . ?
C240 C42D H42A 109.5 . . ?
C240 C42D H42B 109.5 . . ?
H42A C42D H42B 109.5 . . ?
C240 C42D H42C 109.5 . . ?
H42A C42D H42C 109.5 . . ?
H42B C42D H42C 109.5 . . ?
C42 C43 C44 118.8(3) . . ?
C42 C43 C57 122.6(3) . . ?
C44 C43 C57 118.5(3) . . ?
C240 C43D H43A 109.5 . . ?
C240 C43D H43B 109.5 . . ?
H43A C43D H43B 109.5 . . ?
C240 C43D H43C 109.5 . . ?
H43A C43D H43C 109.5 . . ?
H43B C43D H43C 109.5 . . ?
C43 C44 C39 120.5(3) . . ?
C43 C44 C45 120.0(3) . . ?
C39 C44 C45 119.4(3) . . ?
C46 C45 C44 118.4(3) . . ?
C46 C45 C55 122.7(3) . . ?
C44 C45 C55 118.8(3) . . ?
C244 C45D H45A 109.5 . . ?
C244 C45D H45B 109.5 . . ?
H45A C45D H45B 109.5 . . ?
C244 C45D H45C 109.5 . . ?
H45A C45D H45C 109.5 . . ?
H45B C45D H45C 109.5 . . ?
C45 C46 C37 123.2(3) . . ?
C45 C46 H46A 118.4 . . ?
C37 C46 H46A 118.4 . . ?
C244 C46D H46B 109.5 . . ?
C244 C46D H46C 109.5 . . ?
H46B C46D H46C 109.5 . . ?
C244 C46D H46D 109.5 . . ?
H46B C46D H46D 109.5 . . ?
H46C C46D H46D 109.5 . . ?
C48 C47 C52 118.4(3) . . ?
C48 C47 C53 117.3(3) . . ?
C52 C47 C53 124.0(3) . . ?
C244 C47D H47A 109.5 . . ?
C244 C47D H47B 109.5 . . ?
H47A C47D H47B 109.5 . . ?
C244 C47D H47C 109.5 . . ?
H47A C47D H47C 109.5 . . ?
H47B C47D H47C 109.5 . . ?
C49 C48 C47 119.7(3) . . ?
C49 C48 C63 123.7(3) . . ?
C47 C48 C63 116.3(3) . . ?
C50 C49 C48 119.2(3) . . ?
C50 C49 C69 118.5(3) . . ?
C48 C49 C69 121.4(3) . . ?
C49 C50 C51 120.2(3) . . ?
C49 C50 C75 120.9(3) . . ?
C51 C50 C75 118.9(3) . . ?
C52 C51 C50 120.2(3) . . ?
C52 C51 C81 121.8(3) . . ?
C50 C51 C81 117.9(3) . . ?
C51 C52 C47 119.1(3) . . ?
C51 C52 C87 121.7(3) . . ?
C47 C52 C87 119.1(3) . . ?
C251 C52D H52A 109.5 . . ?
C251 C52D H52B 109.5 . . ?
H52A C52D H52B 109.5 . . ?
C251 C52D H52C 109.5 . . ?
H52A C52D H52C 109.5 . . ?
H52B C52D H52C 109.5 . . ?
C62 C53 C54 118.4(3) . . ?
C62 C53 C47 119.2(3) . . ?
C54 C53 C47 121.5(3) . . ?
C251 C53D H53A 109.5 . . ?
C251 C53D H53B 109.5 . . ?
H53A C53D H53B 109.5 . . ?
C251 C53D H53C 109.5 . . ?
H53A C53D H53C 109.5 . . ?
H53B C53D H53C 109.5 . . ?
C55 C54 C53 123.3(3) . . ?
C55 C54 H54A 118.4 . . ?
C53 C54 H54A 118.4 . . ?
C251 C54D H54B 109.5 . . ?
C251 C54D H54C 109.5 . . ?
H54B C54D H54C 109.5 . . ?
C251 C54D H54D 109.5 . . ?
H54B C54D H54D 109.5 . . ?
H54C C54D H54D 109.5 . . ?
C54 C55 C56 118.2(3) . . ?
C54 C55 C45 122.8(3) . . ?
C56 C55 C45 118.7(3) . . ?
C61 C56 C57 120.0(3) . . ?
C61 C56 C55 119.8(3) . . ?
C57 C56 C55 119.9(3) . . ?
C255 C56D H56A 109.5 . . ?
C255 C56D H56B 109.5 . . ?
H56A C56D H56B 109.5 . . ?
C255 C56D H56C 109.5 . . ?
H56A C56D H56C 109.5 . . ?
H56B C56D H56C 109.5 . . ?
C58 C57 C56 118.2(3) . . ?
C58 C57 C43 123.6(3) . . ?
C56 C57 C43 117.9(3) . . ?
C255 C57D H57A 109.5 . . ?
C255 C57D H57B 109.5 . . ?
H57A C57D H57B 109.5 . . ?
C255 C57D H57C 109.5 . . ?
H57A C57D H57C 109.5 . . ?
H57B C57D H57C 109.5 . . ?
O2 C58 C57 117.8(3) . . ?
O2 C58 C59 120.7(3) . . ?
C57 C58 C59 120.9(3) . . ?
C255 C58D H58A 109.5 . . ?
C255 C58D H58B 109.5 . . ?
H58A C58D H58B 109.5 . . ?
C255 C58D H58C 109.5 . . ?
H58A C58D H58C 109.5 . . ?
H58B C58D H58C 109.5 . . ?
C60 C59 C58 120.3(3) . . ?
C60 C59 H59A 119.9 . . ?
C58 C59 H59A 119.9 . . ?
C59 C60 C61 120.9(3) . . ?
C59 C60 H60A 119.5 . . ?
C61 C60 H60A 119.5 . . ?
C259 C60D H60B 109.5 . . ?
C259 C60D H60C 109.5 . . ?
H60B C60D H60C 109.5 . . ?
C259 C60D H60D 109.5 . . ?
H60B C60D H60D 109.5 . . ?
H60C C60D H60D 109.5 . . ?
C56 C61 C60 117.7(3) . . ?
C56 C61 C62 119.3(3) . . ?
C60 C61 C62 122.8(3) . . ?
C259 C61D H61A 109.5 . . ?
C259 C61D H61B 109.5 . . ?
H61A C61D H61B 109.5 . . ?
C259 C61D H61C 109.5 . . ?
H61A C61D H61C 109.5 . . ?
H61B C61D H61C 109.5 . . ?
C53 C62 C61 119.8(3) . . ?
C53 C62 C64 117.9(3) . . ?
C61 C62 C64 122.4(3) . . ?
C259 C62D H62A 109.5 . . ?
C259 C62D H62B 109.5 . . ?
H62A C62D H62B 109.5 . . ?
C259 C62D H62C 109.5 . . ?
H62A C62D H62C 109.5 . . ?
H62B C62D H62C 109.5 . . ?
C68 C63 C64 117.5(3) . . ?
C68 C63 C48 122.2(3) . . ?
C64 C63 C48 119.2(3) . . ?
C65 C64 C63 119.4(3) . . ?
C65 C64 C62 121.5(3) . . ?
C63 C64 C62 118.8(3) . . ?
C263 C64D H64A 109.5 . . ?
C263 C64D H64B 109.5 . . ?
H64A C64D H64B 109.5 . . ?
C263 C64D H64C 109.5 . . ?
H64A C64D H64C 109.5 . . ?
H64B C64D H64C 109.5 . . ?
C66 C65 C64 122.8(3) . . ?
C66 C65 H65A 118.6 . . ?
C64 C65 H65A 118.6 . . ?
C263 C65D H65B 109.5 . . ?
C263 C65D H65C 109.5 . . ?
H65B C65D H65C 109.5 . . ?
C263 C65D H65D 109.5 . . ?
H65B C65D H65D 109.5 . . ?
H65C C65D H65D 109.5 . . ?
C65 C66 C67 117.2(3) . . ?
C65 C66 C116 118.6(3) . . ?
C67 C66 C116 124.3(3) . . ?
C263 C66D H66A 109.5 . . ?
C263 C66D H66B 109.5 . . ?
H66A C66D H66B 109.5 . . ?
C263 C66D H66C 109.5 . . ?
H66A C66D H66C 109.5 . . ?
H66B C66D H66C 109.5 . . ?
C68 C67 C66 121.3(3) . . ?
C68 C67 H67A 119.4 . . ?
C66 C67 H67A 119.4 . . ?
C67 C68 C63 121.6(3) . . ?
C67 C68 H68A 119.2 . . ?
C63 C68 H68A 119.2 . . ?
C267 C68D H68B 109.5 . . ?
C267 C68D H68C 109.5 . . ?
H68B C68D H68C 109.5 . . ?
C267 C68D H68D 109.5 . . ?
H68B C68D H68D 109.5 . . ?
H68C C68D H68D 109.5 . . ?
C74 C69 C70 116.9(4) . . ?
C74 C69 C49 123.8(4) . . ?
C70 C69 C49 118.8(3) . . ?
C267 C69D H69A 109.5 . . ?
C267 C69D H69B 109.5 . . ?
H69A C69D H69B 109.5 . . ?
C267 C69D H69C 109.5 . . ?
H69A C69D H69C 109.5 . . ?
H69B C69D H69C 109.5 . . ?
C71 C70 C69 121.3(4) . . ?
C71 C70 H70A 119.3 . . ?
C69 C70 H70A 119.3 . . ?
C267 C70D H70B 109.5 . . ?
C267 C70D H70C 109.5 . . ?
H70B C70D H70C 109.5 . . ?
C267 C70D H70D 109.5 . . ?
H70B C70D H70D 109.5 . . ?
H70C C70D H70D 109.5 . . ?
C72 C71 C70 121.5(5) . . ?
C72 C71 H71A 119.3 . . ?
C70 C71 H71A 119.3 . . ?
C71 C72 C73 117.5(4) . . ?
C71 C72 C120 121.7(6) . . ?
C73 C72 C120 120.5(5) . . ?
C72 C73 C74 121.5(5) . . ?
C72 C73 H73A 119.2 . . ?
C74 C73 H73A 119.2 . . ?
C69 C74 C73 121.0(5) . . ?
C69 C74 H74A 119.5 . . ?
C73 C74 H74A 119.5 . . ?
C80 C75 C76 117.6(3) . . ?
C80 C75 C50 121.9(3) . . ?
C76 C75 C50 120.5(3) . . ?
C77 C76 C75 121.4(4) . . ?
C77 C76 H76A 119.3 . . ?
C75 C76 H76A 119.3 . . ?
C76 C77 C78 121.9(4) . . ?
C76 C77 H77A 119.1 . . ?
C78 C77 H77A 119.1 . . ?
C77 C78 C79 116.6(3) . . ?
C77 C78 C124 119.5(4) . . ?
C79 C78 C124 123.9(4) . . ?
C78 C79 C80 121.9(4) . . ?
C78 C79 H79A 119.1 . . ?
C80 C79 H79A 119.1 . . ?
C75 C80 C79 120.6(4) . . ?
C75 C80 H80A 119.7 . . ?
C79 C80 H80A 119.7 . . ?
C86 C81 C82 117.4(3) . . ?
C86 C81 C51 122.3(3) . . ?
C82 C81 C51 120.3(3) . . ?
C83 C82 C81 121.6(4) . . ?
C83 C82 H82A 119.2 . . ?
C81 C82 H82A 119.2 . . ?
C82 C83 C84 121.3(4) . . ?
C82 C83 H83A 119.3 . . ?
C84 C83 H83A 119.3 . . ?
C83 C84 C85 117.2(3) . . ?
C83 C84 C128 120.5(4) . . ?
C85 C84 C128 122.2(4) . . ?
C84 C85 C86 121.8(4) . . ?
C84 C85 H85A 119.1 . . ?
C86 C85 H85A 119.1 . . ?
C81 C86 C85 120.5(4) . . ?
C81 C86 H86A 119.8 . . ?
C85 C86 H86A 119.8 . . ?
C88 C87 C92 116.9(3) . . ?
C88 C87 C52 123.6(3) . . ?
C92 C87 C52 119.3(3) . . ?
C89 C88 C87 121.3(3) . . ?
C89 C88 H88A 119.3 . . ?
C87 C88 H88A 119.3 . . ?
C88 C89 C90 121.8(3) . . ?
C88 C89 H89A 119.1 . . ?
C90 C89 H89A 119.1 . . ?
C89 C90 C91 116.6(3) . . ?
C89 C90 C132 122.6(3) . . ?
C91 C90 C132 120.8(3) . . ?
C92 C91 C90 122.2(3) . . ?
C92 C91 H91A 118.9 . . ?
C90 C91 H91A 118.9 . . ?
C91 C92 C87 120.9(3) . . ?
C91 C92 H92A 119.6 . . ?
C87 C92 H92A 119.6 . . ?
C95 C93 C96 107.9(6) . . ?
C95A C93 C10 112.2(8) . . ?
C95 C93 C10 111.4(5) . . ?
C96 C93 C10 109.3(4) . . ?
C95 C93 C94 109.7(7) . . ?
C96 C93 C94 109.0(6) . . ?
C10 C93 C94 109.5(5) . . ?
C95A C93 C94A 109.9(10) . . ?
C10 C93 C94A 108.1(8) . . ?
C95A C93 C96A 108.1(10) . . ?
C10 C93 C96A 110.0(8) . . ?
C94A C93 C96A 108.6(10) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C94A H94D 109.5 . . ?
C93 C94A H94E 109.5 . . ?
H94D C94A H94E 109.5 . . ?
C93 C94A H94F 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C95A H95D 109.5 . . ?
C93 C95A H95E 109.5 . . ?
H95D C95A H95E 109.5 . . ?
C93 C95A H95F 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C93 C96A H96D 109.5 . . ?
C93 C96A H96E 109.5 . . ?
H96D C96A H96E 109.5 . . ?
C93 C96A H96F 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
C98 C97 C100 116.6(8) . . ?
C98A C97 C99A 113.8(8) . . ?
C98 C97 C16 110.8(6) . . ?
C98A C97 C16 106.9(6) . . ?
C100 C97 C16 113.5(7) . . ?
C99A C97 C16 112.7(6) . . ?
C98A C97 C00B 106.0(8) . . ?
C99A C97 C00B 106.4(8) . . ?
C16 C97 C00B 110.9(7) . . ?
C98 C97 C99 104.8(8) . . ?
C100 C97 C99 103.3(8) . . ?
C16 C97 C99 106.6(6) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C98A H98D 109.5 . . ?
C97 C98A H98E 109.5 . . ?
H98D C98A H98E 109.5 . . ?
C97 C98A H98F 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C99A H99D 109.5 . . ?
C97 C99A H99E 109.5 . . ?
H99D C99A H99E 109.5 . . ?
C97 C99A H99F 109.5 . . ?
H99D C99A H99F 109.5 . . ?
H99E C99A H99F 109.5 . . ?
C97 C100 H10V 109.5 . . ?
C97 C100 H10W 109.5 . . ?
H10V C100 H10W 109.5 . . ?
C97 C100 H10X 109.5 . . ?
H10V C100 H10X 109.5 . . ?
H10W C100 H10X 109.5 . . ?
C03B C101 C04B 109.6(7) . . ?
C102 C101 C103 112.9(7) . . ?
C102 C101 C22 112.0(5) . . ?
C03B C101 C22 110.3(5) . . ?
C04B C101 C22 114.1(6) . . ?
C103 C101 C22 107.9(5) . . ?
C03B C101 C02B 110.5(7) . . ?
C04B C101 C02B 106.0(7) . . ?
C22 C101 C02B 106.1(5) . . ?
C102 C101 C104 109.4(7) . . ?
C103 C101 C104 103.7(7) . . ?
C22 C101 C104 110.6(6) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C107 C105 C106 110.9(10) . . ?
C07B C105 C08B 108.3(10) . . ?
C07B C105 C06B 111.1(10) . . ?
C08B C105 C06B 108.4(10) . . ?
C107 C105 C108 109.3(10) . . ?
C106 C105 C108 108.2(10) . . ?
C07B C105 C28 109.5(7) . . ?
C107 C105 C28 108.8(9) . . ?
C106 C105 C28 111.6(9) . . ?
C08B C105 C28 109.0(8) . . ?
C06B C105 C28 110.5(8) . . ?
C108 C105 C28 107.9(9) . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C107 H10P 109.5 . . ?
C105 C107 H10Q 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
C105 C107 H10R 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C105 C108 H10S 109.5 . . ?
C105 C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C105 C108 H10U 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
C111 C109 C112 119.1(7) . . ?
C11B C109 C12B 112.4(7) . . ?
C11B C109 C10B 105.4(7) . . ?
C12B C109 C10B 110.9(7) . . ?
C111 C109 C34 112.2(6) . . ?
C112 C109 C34 113.5(5) . . ?
C11B C109 C34 111.8(6) . . ?
C12B C109 C34 108.1(5) . . ?
C10B C109 C34 108.3(5) . . ?
C111 C109 C110 104.0(7) . . ?
C112 C109 C110 101.1(7) . . ?
C34 C109 C110 104.6(5) . . ?
C109 C110 H11E 109.5 . . ?
C109 C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C109 C110 H11G 109.5 . . ?
H11E C110 H11G 109.5 . . ?
H11F C110 H11G 109.5 . . ?
C109 C111 H11H 109.5 . . ?
C109 C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C109 C111 H11J 109.5 . . ?
H11H C111 H11J 109.5 . . ?
H11I C111 H11J 109.5 . . ?
C109 C112 H11K 109.5 . . ?
C109 C112 H11L 109.5 . . ?
H11K C112 H11L 109.5 . . ?
C109 C112 H11M 109.5 . . ?
H11K C112 H11M 109.5 . . ?
H11L C112 H11M 109.5 . . ?
O1 C113 C114 103.2(17) . . ?
O1 C113 H11N 111.1 . . ?
C114 C113 H11N 111.1 . . ?
O1 C113 H11O 111.1 . . ?
C114 C113 H11O 111.1 . . ?
H11N C113 H11O 109.1 . . ?
C14B C13B O1 121(2) . . ?
C14B C13B H13A 107.1 . . ?
O1 C13B H13A 107.1 . . ?
C14B C13B H13B 107.1 . . ?
O1 C13B H13B 107.1 . . ?
H13A C13B H13B 106.8 . . ?
C115 C114 C113 119(2) . . ?
C115 C114 H11P 107.5 . . ?
C113 C114 H11P 107.5 . . ?
C115 C114 H11Q 107.5 . . ?
C113 C114 H11Q 107.5 . . ?
H11P C114 H11Q 107.0 . . ?
C13B C14B C15B 112.0(19) . . ?
C13B C14B H14B 109.2 . . ?
C15B C14B H14B 109.2 . . ?
C13B C14B H14H 109.2 . . ?
C15B C14B H14H 109.2 . . ?
H14B C14B H14H 107.9 . . ?
O2 C115 C114 117(3) . . ?
O2 C115 H12Z 108.1 . . ?
C114 C115 H12Z 108.1 . . ?
O2 C115 H13Q 108.1 . . ?
C114 C115 H13Q 108.1 . . ?
H12Z C115 H13Q 107.3 . . ?
O2 C15B C14B 104(3) . . ?
O2 C15B H15B 110.9 . . ?
C14B C15B H15B 110.9 . . ?
O2 C15B H15C 111.0 . . ?
C14B C15B H15C 111.0 . . ?
H15B C15B H15C 109.0 . . ?
C17B C116 C18B 109.3(6) . . ?
C117 C116 C119 109.2(10) . . ?
C17B C116 C19B 108.5(5) . . ?
C18B C116 C19B 108.9(6) . . ?
C117 C116 C118 109.0(10) . . ?
C119 C116 C118 109.6(10) . . ?
C17B C116 C66 109.0(4) . . ?
C18B C116 C66 108.7(4) . . ?
C117 C116 C66 110.3(8) . . ?
C119 C116 C66 110.0(8) . . ?
C19B C116 C66 112.4(5) . . ?
C118 C116 C66 108.7(8) . . ?
C116 C117 H11R 109.5 . . ?
C116 C117 H11S 109.5 . . ?
H11R C117 H11S 109.5 . . ?
C116 C117 H11T 109.5 . . ?
H11R C117 H11T 109.5 . . ?
H11S C117 H11T 109.5 . . ?
C116 C118 H11U 109.5 . . ?
C116 C118 H11V 109.5 . . ?
H11U C118 H11V 109.5 . . ?
C116 C118 H11W 109.5 . . ?
H11U C118 H11W 109.5 . . ?
H11V C118 H11W 109.5 . . ?
C116 C119 H11X 109.5 . . ?
C116 C119 H11Y 109.5 . . ?
H11X C119 H11Y 109.5 . . ?
C116 C119 H11Z 109.5 . . ?
H11X C119 H11Z 109.5 . . ?
H11Y C119 H11Z 109.5 . . ?
C21B C120 C22B 110.7(9) . . ?
C123 C120 C121 114.3(9) . . ?
C123 C120 C72 112.3(6) . . ?
C21B C120 C72 111.2(6) . . ?
C22B C120 C72 110.4(6) . . ?
C121 C120 C72 105.6(6) . . ?
C123 C120 C122 105.5(8) . . ?
C121 C120 C122 108.4(8) . . ?
C72 C120 C122 110.7(7) . . ?
C21B C120 C23B 109.2(8) . . ?
C22B C120 C23B 107.2(8) . . ?
C72 C120 C23B 108.1(7) . . ?
C120 C121 H12E 109.5 . . ?
C120 C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C120 C121 H12G 109.5 . . ?
H12E C121 H12G 109.5 . . ?
H12F C121 H12G 109.5 . . ?
C120 C122 H12H 109.5 . . ?
C120 C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C120 C122 H12J 109.5 . . ?
H12H C122 H12J 109.5 . . ?
H12I C122 H12J 109.5 . . ?
C120 C123 H12K 109.5 . . ?
C120 C123 H12L 109.5 . . ?
H12K C123 H12L 109.5 . . ?
C120 C123 H12M 109.5 . . ?
H12K C123 H12M 109.5 . . ?
H12L C123 H12M 109.5 . . ?
C127 C124 C125 109.9(6) . . ?
C26B C124 C78 112.6(6) . . ?
C127 C124 C78 112.5(6) . . ?
C125 C124 C78 108.5(5) . . ?
C26B C124 C25B 110.2(6) . . ?
C78 C124 C25B 109.7(5) . . ?
C127 C124 C126 107.1(7) . . ?
C125 C124 C126 109.1(6) . . ?
C78 C124 C126 109.8(6) . . ?
C26B C124 C27B 111.1(7) . . ?
C78 C124 C27B 106.0(6) . . ?
C25B C124 C27B 107.0(6) . . ?
C124 C125 H12N 109.5 . . ?
C124 C125 H12O 109.5 . . ?
H12N C125 H12O 109.5 . . ?
C124 C125 H12P 109.5 . . ?
H12N C125 H12P 109.5 . . ?
H12O C125 H12P 109.5 . . ?
C124 C126 H12Q 109.5 . . ?
C124 C126 H12R 109.5 . . ?
H12Q C126 H12R 109.5 . . ?
C124 C126 H12S 109.5 . . ?
H12Q C126 H12S 109.5 . . ?
H12R C126 H12S 109.5 . . ?
C124 C127 H12T 109.5 . . ?
C124 C127 H12U 109.5 . . ?
H12T C127 H12U 109.5 . . ?
C124 C127 H12V 109.5 . . ?
H12T C127 H12V 109.5 . . ?
H12U C127 H12V 109.5 . . ?
C131 C128 C129 114.0(8) . . ?
C30B C128 C29B 114.4(8) . . ?
C30B C128 C84 115.4(5) . . ?
C131 C128 C84 113.7(5) . . ?
C129 C128 C84 113.4(7) . . ?
C29B C128 C84 111.4(7) . . ?
C30B C128 C31B 109.7(7) . . ?
C29B C128 C31B 102.1(8) . . ?
C84 C128 C31B 102.3(5) . . ?
C131 C128 C130 106.4(7) . . ?
C129 C128 C130 103.2(8) . . ?
C84 C128 C130 104.8(5) . . ?
C128 C129 H12W 109.5 . . ?
C128 C129 H12X 109.5 . . ?
H12W C129 H12X 109.5 . . ?
C128 C129 H12Y 109.5 . . ?
H12W C129 H12Y 109.5 . . ?
H12X C129 H12Y 109.5 . . ?
C128 C130 H13C 109.5 . . ?
C128 C130 H13D 109.5 . . ?
H13C C130 H13D 109.5 . . ?
C128 C130 H13R 109.5 . . ?
H13C C130 H13R 109.5 . . ?
H13D C130 H13R 109.5 . . ?
C128 C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C128 C131 H13G 109.5 . . ?
H13E C131 H13G 109.5 . . ?
H13F C131 H13G 109.5 . . ?
C133 C132 C135 112.0(6) . . ?
C34B C132 C35B 110.7(6) . . ?
C34B C132 C33B 108.1(6) . . ?
C35B C132 C33B 108.3(6) . . ?
C133 C132 C90 109.8(6) . . ?
C34B C132 C90 112.2(6) . . ?
C135 C132 C90 109.6(5) . . ?
C35B C132 C90 110.4(5) . . ?
C33B C132 C90 107.1(5) . . ?
C133 C132 C134 107.0(6) . . ?
C135 C132 C134 107.6(6) . . ?
C90 C132 C134 110.8(6) . . ?
C132 C133 H13H 109.5 . . ?
C132 C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C132 C133 H13J 109.5 . . ?
H13H C133 H13J 109.5 . . ?
H13I C133 H13J 109.5 . . ?
C132 C33B H33E 109.5 . . ?
C132 C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C132 C33B H33G 109.5 . . ?
H33E C33B H33G 109.5 . . ?
H33F C33B H33G 109.5 . . ?
C132 C134 H13K 109.5 . . ?
C132 C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C132 C134 H13M 109.5 . . ?
H13K C134 H13M 109.5 . . ?
H13L C134 H13M 109.5 . . ?
C132 C34B H34D 109.5 . . ?
C132 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C132 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C132 C135 H13N 109.5 . . ?
C132 C135 H13O 109.5 . . ?
H13N C135 H13O 109.5 . . ?
C132 C135 H13P 109.5 . . ?
H13N C135 H13P 109.5 . . ?
H13O C135 H13P 109.5 . . ?
C132 C35B H35E 109.5 . . ?
C132 C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C132 C35B H35G 109.5 . . ?
H35E C35B H35G 109.5 . . ?
H35F C35B H35G 109.5 . . ?
C137 C136 C141 119.2(3) . . ?
C137 C136 C142 120.2(3) . . ?
C141 C136 C142 120.6(3) . . ?
C138 C137 C136 120.0(3) . . ?
C138 C137 C148 121.9(3) . . ?
C136 C137 C148 118.1(3) . . ?
C139 C138 C137 120.1(3) . . ?
C139 C138 C154 118.4(3) . . ?
C137 C138 C154 121.5(3) . . ?
C138 C139 C140 119.6(3) . . ?
C138 C139 C160 119.7(3) . . ?
C140 C139 C160 120.5(3) . . ?
C141 C140 C139 118.8(3) . . ?
C141 C140 C166 116.8(3) . . ?
C139 C140 C166 124.1(3) . . ?
C140 C141 C136 118.9(3) . . ?
C140 C141 C172 117.2(3) . . ?
C136 C141 C172 123.8(3) . . ?
C147 C142 C143 117.1(3) . . ?
C147 C142 C136 120.7(3) . . ?
C143 C142 C136 122.2(3) . . ?
C144 C143 C142 121.4(3) . . ?
C144 C143 H14C 119.3 . . ?
C142 C143 H14C 119.3 . . ?
C143 C144 C145 121.6(3) . . ?
C143 C144 H14D 119.2 . . ?
C145 C144 H14D 119.2 . . ?
C144 C145 C146 117.2(3) . . ?
C144 C145 C228 120.6(3) . . ?
C146 C145 C228 122.2(3) . . ?
C147 C146 C145 121.3(3) . . ?
C147 C146 H14E 119.4 . . ?
C145 C146 H14E 119.4 . . ?
C146 C147 C142 121.3(3) . . ?
C146 C147 H14F 119.3 . . ?
C142 C147 H14F 119.3 . . ?
C149 C148 C153 117.6(3) . . ?
C149 C148 C137 122.7(3) . . ?
C153 C148 C137 119.4(3) . . ?
C148 C149 C150 120.8(3) . . ?
C148 C149 H14G 119.6 . . ?
C150 C149 H14G 119.6 . . ?
C151 C150 C149 121.6(4) . . ?
C151 C150 H15D 119.2 . . ?
C149 C150 H15D 119.2 . . ?
C150 C151 C152 116.8(3) . . ?
C150 C151 C232 123.2(3) . . ?
C152 C151 C232 119.9(3) . . ?
C153 C152 C151 121.8(3) . . ?
C153 C152 H15E 119.1 . . ?
C151 C152 H15E 119.1 . . ?
C152 C153 C148 121.1(3) . . ?
C152 C153 H15F 119.5 . . ?
C148 C153 H15F 119.5 . . ?
C155 C154 C159 117.4(3) . . ?
C155 C154 C138 122.9(3) . . ?
C159 C154 C138 119.5(3) . . ?
C154 C155 C156 120.8(3) . . ?
C154 C155 H15G 119.6 . . ?
C156 C155 H15G 119.6 . . ?
C157 C156 C155 121.2(3) . . ?
C157 C156 H15H 119.4 . . ?
C155 C156 H15H 119.4 . . ?
C156 C157 C158 117.7(3) . . ?
C156 C157 C236 123.9(3) . . ?
C158 C157 C236 118.5(3) . . ?
C159 C158 C157 121.4(3) . . ?
C159 C158 H15I 119.3 . . ?
C157 C158 H15I 119.3 . . ?
C158 C159 C154 121.5(3) . . ?
C158 C159 H15J 119.3 . . ?
C154 C159 H15J 119.3 . . ?
C161 C160 C165 117.8(3) . . ?
C161 C160 C139 122.5(3) . . ?
C165 C160 C139 119.7(3) . . ?
C162 C161 C160 120.4(3) . . ?
C162 C161 H16A 119.8 . . ?
C160 C161 H16A 119.8 . . ?
C161 C162 C163 122.1(3) . . ?
C161 C162 H16B 119.0 . . ?
C163 C162 H16B 119.0 . . ?
C164 C163 C162 117.3(3) . . ?
C164 C163 C240 122.8(3) . . ?
C162 C163 C240 119.9(3) . . ?
C163 C164 C165 121.0(3) . . ?
C163 C164 H16C 119.5 . . ?
C165 C164 H16C 119.5 . . ?
C164 C165 C160 121.4(3) . . ?
C164 C165 H16D 119.3 . . ?
C160 C165 H16D 119.3 . . ?
C167 C166 C171 117.6(3) . . ?
C167 C166 C140 122.2(3) . . ?
C171 C166 C140 119.2(3) . . ?
C168 C167 C166 121.5(3) . . ?
C168 C167 H16E 119.3 . . ?
C166 C167 H16E 119.3 . . ?
C167 C168 C169 121.6(3) . . ?
C167 C168 H16F 119.2 . . ?
C169 C168 H16F 119.2 . . ?
C170 C169 C168 117.1(3) . . ?
C170 C169 C244 123.2(3) . . ?
C168 C169 C244 119.6(3) . . ?
C169 C170 C171 122.9(3) . . ?
C169 C170 H17E 118.5 . . ?
C171 C170 H17E 118.5 . . ?
C166 C171 C170 119.0(3) . . ?
C166 C171 C173 118.7(3) . . ?
C170 C171 C173 122.2(3) . . ?
C173 C172 C181 118.9(3) . . ?
C173 C172 C141 119.6(3) . . ?
C181 C172 C141 120.8(3) . . ?
C172 C173 C174 119.0(3) . . ?
C172 C173 C171 118.2(3) . . ?
C174 C173 C171 122.8(3) . . ?
C179 C174 C175 116.8(3) . . ?
C179 C174 C173 119.9(3) . . ?
C175 C174 C173 123.2(3) . . ?
C176 C175 C174 121.0(3) . . ?
C176 C175 H17F 119.5 . . ?
C174 C175 H17F 119.5 . . ?
C175 C176 C177 121.3(3) . . ?
C175 C176 H17G 119.4 . . ?
C177 C176 H17G 119.4 . . ?
O3 C177 C178 119.3(3) . . ?
O3 C177 C176 120.0(3) . . ?
C178 C177 C176 120.3(3) . . ?
C177 C178 C179 118.1(3) . . ?
C177 C178 C192 123.8(3) . . ?
C179 C178 C192 118.0(3) . . ?
C174 C179 C178 120.8(3) . . ?
C174 C179 C180 118.9(3) . . ?
C178 C179 C180 120.1(3) . . ?
C181 C180 C179 118.7(3) . . ?
C181 C180 C190 122.6(3) . . ?
C179 C180 C190 118.6(3) . . ?
C180 C181 C172 123.2(3) . . ?
C180 C181 H18E 118.4 . . ?
C172 C181 H18E 118.4 . . ?
C183 C182 C187 119.4(3) . . ?
C183 C182 C188 116.8(3) . . ?
C187 C182 C188 123.6(3) . . ?
C182 C183 C184 118.8(3) . . ?
C182 C183 C198 116.2(3) . . ?
C184 C183 C198 124.5(3) . . ?
C185 C184 C183 119.1(3) . . ?
C185 C184 C204 121.5(3) . . ?
C183 C184 C204 119.4(3) . . ?
C184 C185 C186 119.9(3) . . ?
C184 C185 C210 121.7(3) . . ?
C186 C185 C210 118.4(3) . . ?
C187 C186 C185 120.3(3) . . ?
C187 C186 C216 119.1(3) . . ?
C185 C186 C216 120.5(3) . . ?
C186 C187 C182 119.1(3) . . ?
C186 C187 C222 120.9(3) . . ?
C182 C187 C222 119.9(3) . . ?
C197 C188 C189 119.3(3) . . ?
C197 C188 C182 120.0(3) . . ?
C189 C188 C182 120.0(3) . . ?
C190 C189 C188 123.0(3) . . ?
C190 C189 H18F 118.5 . . ?
C188 C189 H18F 118.5 . . ?
C189 C190 C191 118.3(3) . . ?
C189 C190 C180 122.5(3) . . ?
C191 C190 C180 119.0(3) . . ?
C196 C191 C192 120.6(3) . . ?
C196 C191 C190 119.7(3) . . ?
C192 C191 C190 119.5(3) . . ?
C193 C192 C191 118.3(3) . . ?
C193 C192 C178 123.3(3) . . ?
C191 C192 C178 118.4(3) . . ?
O4 C193 C192 118.1(3) . . ?
O4 C193 C194 120.8(3) . . ?
C192 C193 C194 120.6(3) . . ?
C195 C194 C193 120.8(3) . . ?
C195 C194 H19D 119.6 . . ?
C193 C194 H19D 119.6 . . ?
C194 C195 C196 121.7(3) . . ?
C194 C195 H19E 119.2 . . ?
C196 C195 H19E 119.2 . . ?
C195 C196 C191 116.7(3) . . ?
C195 C196 C197 123.9(3) . . ?
C191 C196 C197 119.2(3) . . ?
C188 C197 C196 119.4(3) . . ?
C188 C197 C199 117.2(3) . . ?
C196 C197 C199 123.4(3) . . ?
C203 C198 C199 117.0(3) . . ?
C203 C198 C183 122.4(3) . . ?
C199 C198 C183 119.2(3) . . ?
C200 C199 C198 118.9(3) . . ?
C200 C199 C197 122.4(3) . . ?
C198 C199 C197 118.5(3) . . ?
C201 C200 C199 122.8(3) . . ?
C201 C200 H20B 118.6 . . ?
C199 C200 H20B 118.6 . . ?
C200 C201 C202 117.5(3) . . ?
C200 C201 C251 122.7(3) . . ?
C202 C201 C251 119.8(3) . . ?
C203 C202 C201 121.2(3) . . ?
C203 C202 H20C 119.4 . . ?
C201 C202 H20C 119.4 . . ?
C202 C203 C198 122.1(3) . . ?
C202 C203 H20D 118.9 . . ?
C198 C203 H20D 118.9 . . ?
C205 C204 C209 117.6(3) . . ?
C205 C204 C184 119.5(3) . . ?
C209 C204 C184 122.8(3) . . ?
C204 C205 C206 121.6(3) . . ?
C204 C205 H20E 119.2 . . ?
C206 C205 H20E 119.2 . . ?
C207 C206 C205 121.1(4) . . ?
C207 C206 H20F 119.4 . . ?
C205 C206 H20F 119.4 . . ?
C206 C207 C208 117.4(3) . . ?
C206 C207 C255 123.1(3) . . ?
C208 C207 C255 119.6(3) . . ?
C209 C208 C207 121.6(3) . . ?
C209 C208 H20G 119.2 . . ?
C207 C208 H20G 119.2 . . ?
C208 C209 C204 120.6(3) . . ?
C208 C209 H20H 119.7 . . ?
C204 C209 H20H 119.7 . . ?
C211 C210 C215 117.6(3) . . ?
C211 C210 C185 120.7(3) . . ?
C215 C210 C185 121.4(3) . . ?
C210 C211 C212 120.7(4) . . ?
C210 C211 H21E 119.6 . . ?
C212 C211 H21E 119.6 . . ?
C211 C212 C213 121.6(4) . . ?
C211 C212 H21F 119.2 . . ?
C213 C212 H21F 119.2 . . ?
C214 C213 C212 117.2(3) . . ?
C214 C213 C259 122.0(3) . . ?
C212 C213 C259 120.7(3) . . ?
C213 C214 C215 121.6(3) . . ?
C213 C214 H21G 119.2 . . ?
C215 C214 H21G 119.2 . . ?
C214 C215 C210 121.1(3) . . ?
C214 C215 H21H 119.4 . . ?
C210 C215 H21H 119.4 . . ?
C217 C216 C221 117.8(3) . . ?
C217 C216 C186 122.1(3) . . ?
C221 C216 C186 120.1(3) . . ?
C216 C217 C218 121.0(3) . . ?
C216 C217 H21I 119.5 . . ?
C218 C217 H21I 119.5 . . ?
C219 C218 C217 121.4(4) . . ?
C219 C218 H21J 119.3 . . ?
C217 C218 H21J 119.3 . . ?
C220 C219 C218 117.5(3) . . ?
C220 C219 C263 118.9(3) . . ?
C218 C219 C263 123.6(4) . . ?
C221 C220 C219 121.6(4) . . ?
C221 C220 H22D 119.2 . . ?
C219 C220 H22D 119.2 . . ?
C220 C221 C216 120.7(4) . . ?
C220 C221 H22E 119.6 . . ?
C216 C221 H22E 119.6 . . ?
C227 C222 C223 117.0(4) . . ?
C227 C222 C187 120.7(4) . . ?
C223 C222 C187 122.2(4) . . ?
C224 C223 C222 125.2(5) . . ?
C224 C223 H22F 117.4 . . ?
C222 C223 H22F 117.4 . . ?
C225 C224 C223 119.2(5) . . ?
C225 C224 H22G 120.4 . . ?
C223 C224 H22G 120.4 . . ?
C224 C225 C226 116.9(4) . . ?
C224 C225 C267 123.1(4) . . ?
C226 C225 C267 119.9(4) . . ?
C225 C226 C227 124.0(5) . . ?
C225 C226 H22H 118.0 . . ?
C227 C226 H22H 118.0 . . ?
C222 C227 C226 117.2(5) . . ?
C222 C227 H22I 121.4 . . ?
C226 C227 H22I 121.4 . . ?
C31D C228 C29D 110.1(7) . . ?
C230 C228 C229 112.5(7) . . ?
C31D C228 C145 116.5(5) . . ?
C230 C228 C145 111.0(5) . . ?
C29D C228 C145 112.6(6) . . ?
C229 C228 C145 111.7(6) . . ?
C230 C228 C231 107.6(6) . . ?
C229 C228 C231 108.4(7) . . ?
C145 C228 C231 105.3(5) . . ?
C31D C228 C30D 106.0(6) . . ?
C29D C228 C30D 107.5(7) . . ?
C145 C228 C30D 103.2(4) . . ?
C228 C229 H22J 109.5 . . ?
C228 C229 H22K 109.5 . . ?
H22J C229 H22K 109.5 . . ?
C228 C229 H22L 109.5 . . ?
H22J C229 H22L 109.5 . . ?
H22K C229 H22L 109.5 . . ?
C228 C230 H23E 109.5 . . ?
C228 C230 H23F 109.5 . . ?
H23E C230 H23F 109.5 . . ?
C228 C230 H23G 109.5 . . ?
H23E C230 H23G 109.5 . . ?
H23F C230 H23G 109.5 . . ?
C228 C231 H23H 109.5 . . ?
C228 C231 H23I 109.5 . . ?
H23H C231 H23I 109.5 . . ?
C228 C231 H23J 109.5 . . ?
H23H C231 H23J 109.5 . . ?
H23I C231 H23J 109.5 . . ?
C234 C232 C233 109.5(7) . . ?
C35D C232 C151 112.9(6) . . ?
C234 C232 C151 114.8(7) . . ?
C233 C232 C151 110.0(5) . . ?
C35D C232 C34D 110.3(7) . . ?
C151 C232 C34D 109.4(6) . . ?
C35D C232 C33D 111.3(6) . . ?
C151 C232 C33D 105.5(5) . . ?
C34D C232 C33D 107.2(7) . . ?
C234 C232 C235 107.3(7) . . ?
C233 C232 C235 107.7(6) . . ?
C151 C232 C235 107.3(6) . . ?
C232 C233 H23K 109.5 . . ?
C232 C233 H23L 109.5 . . ?
H23K C233 H23L 109.5 . . ?
C232 C233 H23M 109.5 . . ?
H23K C233 H23M 109.5 . . ?
H23L C233 H23M 109.5 . . ?
C232 C234 H23N 109.5 . . ?
C232 C234 H23O 109.5 . . ?
H23N C234 H23O 109.5 . . ?
C232 C234 H23P 109.5 . . ?
H23N C234 H23P 109.5 . . ?
H23O C234 H23P 109.5 . . ?
C232 C235 H23Q 109.5 . . ?
C232 C235 H23R 109.5 . . ?
H23Q C235 H23R 109.5 . . ?
C232 C235 H23S 109.5 . . ?
H23Q C235 H23S 109.5 . . ?
H23R C235 H23S 109.5 . . ?
C238 C236 C239 109.3(10) . . ?
C39D C236 C37D 112.4(9) . . ?
C39D C236 C38D 108.1(10) . . ?
C37D C236 C38D 108.6(10) . . ?
C238 C236 C237 107.4(9) . . ?
C239 C236 C237 111.0(10) . . ?
C238 C236 C157 111.2(8) . . ?
C239 C236 C157 110.1(9) . . ?
C39D C236 C157 108.3(7) . . ?
C37D C236 C157 108.4(9) . . ?
C38D C236 C157 111.1(9) . . ?
C237 C236 C157 107.9(7) . . ?
C236 C237 H23T 109.5 . . ?
C236 C237 H23U 109.5 . . ?
H23T C237 H23U 109.5 . . ?
C236 C237 H23V 109.5 . . ?
H23T C237 H23V 109.5 . . ?
H23U C237 H23V 109.5 . . ?
C236 C238 H23W 109.5 . . ?
C236 C238 H23X 109.5 . . ?
H23W C238 H23X 109.5 . . ?
C236 C238 H23Y 109.5 . . ?
H23W C238 H23Y 109.5 . . ?
H23X C238 H23Y 109.5 . . ?
C236 C239 H23Z 109.5 . . ?
C236 C239 H24B 109.5 . . ?
H23Z C239 H24B 109.5 . . ?
C236 C239 H24C 109.5 . . ?
H23Z C239 H24C 109.5 . . ?
H24B C239 H24C 109.5 . . ?
C43D C240 C41D 111.2(9) . . ?
C242 C240 C243 110.8(9) . . ?
C242 C240 C163 112.8(8) . . ?
C43D C240 C163 112.4(8) . . ?
C41D C240 C163 111.0(7) . . ?
C243 C240 C163 111.7(8) . . ?
C43D C240 C42D 109.4(8) . . ?
C41D C240 C42D 106.9(8) . . ?
C163 C240 C42D 105.6(6) . . ?
C242 C240 C241 109.4(9) . . ?
C243 C240 C241 106.4(8) . . ?
C163 C240 C241 105.4(7) . . ?
C240 C241 H24D 109.5 . . ?
C240 C241 H24E 109.5 . . ?
H24D C241 H24E 109.5 . . ?
C240 C241 H24F 109.5 . . ?
H24D C241 H24F 109.5 . . ?
H24E C241 H24F 109.5 . . ?
C240 C242 H24G 109.5 . . ?
C240 C242 H24H 109.5 . . ?
H24G C242 H24H 109.5 . . ?
C240 C242 H24I 109.5 . . ?
H24G C242 H24I 109.5 . . ?
H24H C242 H24I 109.5 . . ?
C240 C243 H24J 109.5 . . ?
C240 C243 H24K 109.5 . . ?
H24J C243 H24K 109.5 . . ?
C240 C243 H24L 109.5 . . ?
H24J C243 H24L 109.5 . . ?
H24K C243 H24L 109.5 . . ?
C47D C244 C46D 111.6(9) . . ?
C247 C244 C246 110.8(9) . . ?
C47D C244 C45D 107.5(6) . . ?
C46D C244 C45D 107.7(9) . . ?
C247 C244 C245 107.9(10) . . ?
C246 C244 C245 107.8(9) . . ?
C247 C244 C169 112.2(8) . . ?
C47D C244 C169 111.8(4) . . ?
C46D C244 C169 108.9(9) . . ?
C246 C244 C169 109.5(6) . . ?
C45D C244 C169 109.2(6) . . ?
C245 C244 C169 108.5(9) . . ?
C244 C245 H24M 109.5 . . ?
C244 C245 H24N 109.5 . . ?
H24M C245 H24N 109.5 . . ?
C244 C245 H24O 109.5 . . ?
H24M C245 H24O 109.5 . . ?
H24N C245 H24O 109.5 . . ?
C244 C246 H24P 109.5 . . ?
C244 C246 H24Q 109.5 . . ?
H24P C246 H24Q 109.5 . . ?
C244 C246 H24R 109.5 . . ?
H24P C246 H24R 109.5 . . ?
H24Q C246 H24R 109.5 . . ?
C244 C247 H24S 109.5 . . ?
C244 C247 H24T 109.5 . . ?
H24S C247 H24T 109.5 . . ?
C244 C247 H24U 109.5 . . ?
H24S C247 H24U 109.5 . . ?
H24T C247 H24U 109.5 . . ?
O3 C248 C249 112.7(9) . . ?
O3 C248 H24V 109.1 . . ?
C249 C248 H24V 109.1 . . ?
O3 C248 H24W 109.1 . . ?
C249 C248 H24W 109.1 . . ?
H24V C248 H24W 107.8 . . ?
C49D C48D O3 102.7(8) . . ?
C49D C48D H48A 111.2 . . ?
O3 C48D H48A 111.2 . . ?
C49D C48D H48B 111.2 . . ?
O3 C48D H48B 111.2 . . ?
H48A C48D H48B 109.1 . . ?
C250 C249 C248 103.1(10) . . ?
C250 C249 H24X 111.1 . . ?
C248 C249 H24X 111.1 . . ?
C250 C249 H24Y 111.1 . . ?
C248 C249 H24Y 111.1 . . ?
H24X C249 H24Y 109.1 . . ?
C48D C49D C50D 110.3(11) . . ?
C48D C49D H49A 109.6 . . ?
C50D C49D H49A 109.6 . . ?
C48D C49D H49B 109.6 . . ?
C50D C49D H49B 109.6 . . ?
H49A C49D H49B 108.1 . . ?
O4 C250 C249 97.4(10) . . ?
O4 C250 H25D 112.3 . . ?
C249 C250 H25D 112.3 . . ?
O4 C250 H25E 112.3 . . ?
C249 C250 H25E 112.3 . . ?
H25D C250 H25E 109.9 . . ?
O4 C50D C49D 118.6(13) . . ?
O4 C50D H50A 107.7 . . ?
C49D C50D H50A 107.7 . . ?
O4 C50D H50B 107.7 . . ?
C49D C50D H50B 107.7 . . ?
H50A C50D H50B 107.1 . . ?
C52D C251 C53D 110.0(8) . . ?
C252 C251 C254 107.9(9) . . ?
C252 C251 C253 110.2(9) . . ?
C254 C251 C253 107.9(10) . . ?
C52D C251 C201 112.1(7) . . ?
C53D C251 C201 109.3(5) . . ?
C252 C251 C201 110.9(7) . . ?
C254 C251 C201 111.7(8) . . ?
C253 C251 C201 108.1(8) . . ?
C52D C251 C54D 107.5(8) . . ?
C53D C251 C54D 110.1(7) . . ?
C201 C251 C54D 107.8(6) . . ?
C251 C252 H25F 109.5 . . ?
C251 C252 H25G 109.5 . . ?
H25F C252 H25G 109.5 . . ?
C251 C252 H25H 109.5 . . ?
H25F C252 H25H 109.5 . . ?
H25G C252 H25H 109.5 . . ?
C251 C253 H25I 109.5 . . ?
C251 C253 H25J 109.5 . . ?
H25I C253 H25J 109.5 . . ?
C251 C253 H25K 109.5 . . ?
H25I C253 H25K 109.5 . . ?
H25J C253 H25K 109.5 . . ?
C251 C254 H25L 109.5 . . ?
C251 C254 H25M 109.5 . . ?
H25L C254 H25M 109.5 . . ?
C251 C254 H25N 109.5 . . ?
H25L C254 H25N 109.5 . . ?
H25M C254 H25N 109.5 . . ?
C258 C255 C256 111.8(7) . . ?
C57D C255 C56D 112.1(6) . . ?
C57D C255 C58D 110.2(7) . . ?
C56D C255 C58D 105.8(6) . . ?
C258 C255 C207 108.9(6) . . ?
C57D C255 C207 109.6(6) . . ?
C256 C255 C207 111.5(5) . . ?
C56D C255 C207 111.4(5) . . ?
C58D C255 C207 107.5(6) . . ?
C258 C255 C257 109.2(7) . . ?
C256 C255 C257 106.6(6) . . ?
C207 C255 C257 108.8(6) . . ?
C255 C256 H25O 109.5 . . ?
C255 C256 H25P 109.5 . . ?
H25O C256 H25P 109.5 . . ?
C255 C256 H25Q 109.5 . . ?
H25O C256 H25Q 109.5 . . ?
H25P C256 H25Q 109.5 . . ?
C255 C257 H25R 109.5 . . ?
C255 C257 H25S 109.5 . . ?
H25R C257 H25S 109.5 . . ?
C255 C257 H25T 109.5 . . ?
H25R C257 H25T 109.5 . . ?
H25S C257 H25T 109.5 . . ?
C255 C258 H25U 109.5 . . ?
C255 C258 H25V 109.5 . . ?
H25U C258 H25V 109.5 . . ?
C255 C258 H25W 109.5 . . ?
H25U C258 H25W 109.5 . . ?
H25V C258 H25W 109.5 . . ?
C260 C259 C262 113.3(9) . . ?
C61D C259 C60D 109.7(9) . . ?
C61D C259 C62D 109.3(9) . . ?
C60D C259 C62D 109.1(8) . . ?
C260 C259 C213 111.9(8) . . ?
C262 C259 C213 108.4(7) . . ?
C61D C259 C213 112.2(8) . . ?
C60D C259 C213 108.8(7) . . ?
C62D C259 C213 107.7(7) . . ?
C260 C259 C261 107.9(9) . . ?
C262 C259 C261 105.3(9) . . ?
C213 C259 C261 109.8(7) . . ?
C259 C260 H26E 109.5 . . ?
C259 C260 H26F 109.5 . . ?
H26E C260 H26F 109.5 . . ?
C259 C260 H26G 109.5 . . ?
H26E C260 H26G 109.5 . . ?
H26F C260 H26G 109.5 . . ?
C259 C261 H26H 109.5 . . ?
C259 C261 H26I 109.5 . . ?
H26H C261 H26I 109.5 . . ?
C259 C261 H26J 109.5 . . ?
H26H C261 H26J 109.5 . . ?
H26I C261 H26J 109.5 . . ?
C259 C262 H26K 109.5 . . ?
C259 C262 H26L 109.5 . . ?
H26K C262 H26L 109.5 . . ?
C259 C262 H26M 109.5 . . ?
H26K C262 H26M 109.5 . . ?
H26L C262 H26M 109.5 . . ?
C266 C263 C265 115.3(9) . . ?
C266 C263 C219 113.1(5) . . ?
C265 C263 C219 112.6(8) . . ?
C64D C263 C219 114.8(6) . . ?
C64D C263 C65D 110.4(9) . . ?
C219 C263 C65D 110.3(8) . . ?
C64D C263 C66D 109.7(6) . . ?
C219 C263 C66D 104.2(5) . . ?
C65D C263 C66D 107.1(9) . . ?
C266 C263 C264 102.6(6) . . ?
C265 C263 C264 108.2(9) . . ?
C219 C263 C264 103.8(5) . . ?
C263 C264 H26N 109.5 . . ?
C263 C264 H26O 109.5 . . ?
H26N C264 H26O 109.5 . . ?
C263 C264 H26P 109.5 . . ?
H26N C264 H26P 109.5 . . ?
H26O C264 H26P 109.5 . . ?
C263 C265 H26Q 109.5 . . ?
C263 C265 H26R 109.5 . . ?
H26Q C265 H26R 109.5 . . ?
C263 C265 H26S 109.5 . . ?
H26Q C265 H26S 109.5 . . ?
H26R C265 H26S 109.5 . . ?
C263 C266 H26T 109.5 . . ?
C263 C266 H26U 109.5 . . ?
H26T C266 H26U 109.5 . . ?
C263 C266 H26V 109.5 . . ?
H26T C266 H26V 109.5 . . ?
H26U C266 H26V 109.5 . . ?
C269 C267 C270 111.0(8) . . ?
C68D C267 C69D 109.2(8) . . ?
C269 C267 C268 108.4(8) . . ?
C270 C267 C268 111.7(7) . . ?
C68D C267 C70D 110.4(7) . . ?
C69D C267 C70D 107.9(8) . . ?
C68D C267 C225 111.8(7) . . ?
C269 C267 C225 112.3(8) . . ?
C270 C267 C225 109.6(6) . . ?
C69D C267 C225 110.1(8) . . ?
C268 C267 C225 103.7(6) . . ?
C70D C267 C225 107.3(6) . . ?
C267 C268 H26W 109.5 . . ?
C267 C268 H26X 109.5 . . ?
H26W C268 H26X 109.5 . . ?
C267 C268 H26Y 109.5 . . ?
H26W C268 H26Y 109.5 . . ?
H26X C268 H26Y 109.5 . . ?
C267 C269 H26Z 109.5 . . ?
C267 C269 H27E 109.5 . . ?
H26Z C269 H27E 109.5 . . ?
C267 C269 H27F 109.5 . . ?
H26Z C269 H27F 109.5 . . ?
H27E C269 H27F 109.5 . . ?
C267 C270 H27G 109.5 . . ?
C267 C270 H27H 109.5 . . ?
H27G C270 H27H 109.5 . . ?
C267 C270 H27I 109.5 . . ?
H27G C270 H27I 109.5 . . ?
H27H C270 H27I 109.5 . . ?
Cl1 C271 Cl2 119.6(8) . . ?
Cl1 C271 H27J 107.4 . . ?
Cl2 C271 H27J 107.4 . . ?
Cl1 C271 H27K 107.4 . . ?
Cl2 C271 H27K 107.4 . . ?
H27J C271 H27K 106.9 . . ?
Cl3 C272 Cl4 111.5(7) . . ?
Cl3 C272 H27L 109.3 . . ?
Cl4 C272 H27L 109.3 . . ?
Cl3 C272 H27M 109.3 . . ?
Cl4 C272 H27M 109.3 . . ?
H27L C272 H27M 108.0 . . ?
Cl6 C273 Cl5 119.7(7) . . ?
Cl6 C273 H27N 107.4 . . ?
Cl5 C273 H27N 107.4 . . ?
Cl6 C273 H27S 107.4 . . ?
Cl5 C273 H27S 107.4 . . ?
H27N C273 H27S 106.9 . . ?
Cl8 C274 Cl7 109.5(9) . . ?
Cl8 C274 H27O 109.8 . . ?
Cl7 C274 H27O 109.8 . . ?
Cl8 C274 H27P 109.8 . . ?
Cl7 C274 H27P 109.8 . . ?
H27O C274 H27P 108.2 . . ?
Cl9 C275 Cl10 114.0(9) . . ?
Cl9 C275 H27Q 108.8 . . ?
Cl10 C275 H27Q 108.8 . . ?
Cl9 C275 H27R 108.8 . . ?
Cl10 C275 H27R 108.8 . . ?
H27Q C275 H27R 107.6 . . ?
C113 O1 C42 124.7(11) . . ?
C42 O1 C13B 115.1(11) . . ?
C58 O2 C115 121.7(15) . . ?
C58 O2 C15B 118.5(15) . . ?
C248 O3 C177 128.6(6) . . ?
C177 O3 C48D 111.7(5) . . ?
C50D O4 C193 127.9(7) . . ?
C193 O4 C250 112.7(6) . . ?
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
C00B C97 1.553(8) . ?
C00B H00A 0.9800 . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C1 C2 1.400(4) . ?
C1 C6 1.426(4) . ?
C1 C7 1.493(4) . ?
C2 C3 1.417(5) . ?
C2 C13 1.499(5) . ?
C02B C101 1.543(8) . ?
C02B H02A 0.9800 . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C3 C4 1.395(5) . ?
C3 C19 1.498(4) . ?
C03B C101 1.524(8) . ?
C03B H03A 0.9800 . ?
C03B H03B 0.9800 . ?
C03B H03C 0.9800 . ?
C4 C5 1.429(4) . ?
C4 C25 1.488(5) . ?
C04B C101 1.525(8) . ?
C04B H04A 0.9800 . ?
C04B H04B 0.9800 . ?
C04B H04C 0.9800 . ?
C5 C6 1.407(4) . ?
C5 C31 1.472(4) . ?
C6 C37 1.471(4) . ?
C06B C105 1.538(8) . ?
C06B H06A 0.9800 . ?
C06B H06B 0.9800 . ?
C06B H06C 0.9800 . ?
C7 C8 1.385(4) . ?
C7 C12 1.389(5) . ?
C07B C105 1.533(8) . ?
C07B H07A 0.9800 . ?
C07B H07B 0.9800 . ?
C07B H07C 0.9800 . ?
C8 C9 1.385(5) . ?
C8 H8A 0.9500 . ?
C08B C105 1.536(8) . ?
C08B H08A 0.9800 . ?
C08B H08B 0.9800 . ?
C08B H08C 0.9800 . ?
C9 C10 1.395(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.390(5) . ?
C10 C93 1.537(5) . ?
C10B C109 1.535(8) . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C11 C12 1.384(5) . ?
C11 H11A 0.9500 . ?
C11B C109 1.521(8) . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C12 H12A 0.9500 . ?
C12B C109 1.523(8) . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C13 C18 1.382(5) . ?
C13 C14 1.388(5) . ?
C14 C15 1.387(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.376(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(7) . ?
C16 C97 1.542(6) . ?
C17 C18 1.385(6) . ?
C17 H17A 0.9500 . ?
C17B C116 1.531(6) . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17B H17D 0.9800 . ?
C18 H18A 0.9500 . ?
C18B C116 1.531(7) . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C19 C20 1.379(5) . ?
C19 C24 1.387(5) . ?
C19B C116 1.534(6) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C20 C21 1.389(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.376(6) . ?
C21 H21A 0.9500 . ?
C21B C120 1.507(8) . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C22 C23 1.382(6) . ?
C22 C101 1.542(5) . ?
C22B C120 1.524(8) . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C23 C24 1.387(5) . ?
C23 H23A 0.9500 . ?
C23B C120 1.562(8) . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C23B H23D 0.9800 . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(5) . ?
C25 C30 1.397(5) . ?
C25B C124 1.543(8) . ?
C25B H25A 0.9800 . ?
C25B H25B 0.9800 . ?
C25B H25C 0.9800 . ?
C26 C27 1.391(5) . ?
C26 H26A 0.9500 . ?
C26B C124 1.525(8) . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C27 C28 1.384(5) . ?
C27 H27A 0.9500 . ?
C27B C124 1.556(8) . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C27B H27D 0.9800 . ?
C28 C29 1.396(5) . ?
C28 C105 1.551(5) . ?
C29 C30 1.382(5) . ?
C29 H29A 0.9500 . ?
C29B C128 1.517(8) . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C29B H29D 0.9800 . ?
C29D C228 1.526(8) . ?
C29D H29E 0.9800 . ?
C29D H29F 0.9800 . ?
C29D H29G 0.9800 . ?
C30 H30A 0.9500 . ?
C30B C128 1.491(8) . ?
C30B H30B 0.9800 . ?
C30B H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30D C228 1.592(8) . ?
C30D H30E 0.9800 . ?
C30D H30F 0.9800 . ?
C30D H30G 0.9800 . ?
C31 C36 1.411(5) . ?
C31 C32 1.412(5) . ?
C31B C128 1.603(8) . ?
C31B H31A 0.9800 . ?
C31B H31B 0.9800 . ?
C31B H31C 0.9800 . ?
C31D C228 1.478(7) . ?
C31D H31D 0.9800 . ?
C31D H31E 0.9800 . ?
C31D H31F 0.9800 . ?
C32 C33 1.370(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.398(5) . ?
C33 H33A 0.9500 . ?
C33D C232 1.549(7) . ?
C33D H33B 0.9800 . ?
C33D H33C 0.9800 . ?
C33D H33D 0.9800 . ?
C34 C35 1.375(5) . ?
C34 C109 1.543(5) . ?
C34D C232 1.548(8) . ?
C34D H34A 0.9800 . ?
C34D H34B 0.9800 . ?
C34D H34C 0.9800 . ?
C35 C36 1.402(5) . ?
C35 H35A 0.9500 . ?
C35D C232 1.511(8) . ?
C35D H35B 0.9800 . ?
C35D H35C 0.9800 . ?
C35D H35D 0.9800 . ?
C36 C38 1.464(5) . ?
C37 C38 1.396(4) . ?
C37 C46 1.414(4) . ?
C37D C236 1.536(8) . ?
C37D H37A 0.9800 . ?
C37D H37B 0.9800 . ?
C37D H37C 0.9800 . ?
C38 C39 1.441(5) . ?
C38D C236 1.536(8) . ?
C38D H38A 0.9800 . ?
C38D H38B 0.9800 . ?
C38D H38C 0.9800 . ?
C39 C40 1.420(5) . ?
C39 C44 1.423(5) . ?
C39D C236 1.535(8) . ?
C39D H39A 0.9800 . ?
C39D H39B 0.9800 . ?
C39D H39C 0.9800 . ?
C40 C41 1.365(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.388(5) . ?
C41 H41A 0.9500 . ?
C41D C240 1.528(8) . ?
C41D H41B 0.9800 . ?
C41D H41C 0.9800 . ?
C41D H41D 0.9800 . ?
C42 O1 1.377(4) . ?
C42 C43 1.391(5) . ?
C42D C240 1.551(8) . ?
C42D H42A 0.9800 . ?
C42D H42B 0.9800 . ?
C42D H42C 0.9800 . ?
C43 C44 1.414(4) . ?
C43 C57 1.475(5) . ?
C43D C240 1.527(8) . ?
C43D H43A 0.9800 . ?
C43D H43B 0.9800 . ?
C43D H43C 0.9800 . ?
C44 C45 1.433(4) . ?
C45 C46 1.369(4) . ?
C45 C55 1.478(4) . ?
C45D C244 1.539(7) . ?
C45D H45A 0.9800 . ?
C45D H45B 0.9800 . ?
C45D H45C 0.9800 . ?
C46 H46A 0.9500 . ?
C46D C244 1.533(8) . ?
C46D H46B 0.9800 . ?
C46D H46C 0.9800 . ?
C46D H46D 0.9800 . ?
C47 C48 1.417(5) . ?
C47 C52 1.421(4) . ?
C47 C53 1.482(4) . ?
C47D C244 1.529(7) . ?
C47D H47A 0.9800 . ?
C47D H47B 0.9800 . ?
C47D H47C 0.9800 . ?
C48 C49 1.415(5) . ?
C48 C63 1.474(5) . ?
C49 C50 1.402(5) . ?
C49 C69 1.495(5) . ?
C50 C51 1.412(5) . ?
C50 C75 1.498(5) . ?
C51 C52 1.409(5) . ?
C51 C81 1.492(5) . ?
C52 C87 1.498(5) . ?
C52D C251 1.515(8) . ?
C52D H52A 0.9800 . ?
C52D H52B 0.9800 . ?
C52D H52C 0.9800 . ?
C53 C62 1.402(4) . ?
C53 C54 1.415(4) . ?
C53D C251 1.518(7) . ?
C53D H53A 0.9800 . ?
C53D H53B 0.9800 . ?
C53D H53C 0.9800 . ?
C54 C55 1.375(4) . ?
C54 H54A 0.9500 . ?
C54D C251 1.546(7) . ?
C54D H54B 0.9800 . ?
C54D H54C 0.9800 . ?
C54D H54D 0.9800 . ?
C55 C56 1.435(4) . ?
C56 C61 1.414(5) . ?
C56 C57 1.423(4) . ?
C56D C255 1.531(7) . ?
C56D H56A 0.9800 . ?
C56D H56B 0.9800 . ?
C56D H56C 0.9800 . ?
C57 C58 1.380(5) . ?
C57D C255 1.522(8) . ?
C57D H57A 0.9800 . ?
C57D H57B 0.9800 . ?
C57D H57C 0.9800 . ?
C58 O2 1.379(4) . ?
C58 C59 1.399(5) . ?
C58D C255 1.544(8) . ?
C58D H58A 0.9800 . ?
C58D H58B 0.9800 . ?
C58D H58C 0.9800 . ?
C59 C60 1.369(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.420(5) . ?
C60 H60A 0.9500 . ?
C60D C259 1.535(8) . ?
C60D H60B 0.9800 . ?
C60D H60C 0.9800 . ?
C60D H60D 0.9800 . ?
C61 C62 1.434(5) . ?
C61D C259 1.533(8) . ?
C61D H61A 0.9800 . ?
C61D H61B 0.9800 . ?
C61D H61C 0.9800 . ?
C62 C64 1.457(5) . ?
C62D C259 1.535(8) . ?
C62D H62A 0.9800 . ?
C62D H62B 0.9800 . ?
C62D H62C 0.9800 . ?
C63 C68 1.404(5) . ?
C63 C64 1.408(5) . ?
C64 C65 1.404(5) . ?
C64D C263 1.523(8) . ?
C64D H64A 0.9800 . ?
C64D H64B 0.9800 . ?
C64D H64C 0.9800 . ?
C65 C66 1.386(5) . ?
C65 H65A 0.9500 . ?
C65D C263 1.544(8) . ?
C65D H65B 0.9800 . ?
C65D H65C 0.9800 . ?
C65D H65D 0.9800 . ?
C66 C67 1.393(5) . ?
C66 C116 1.541(5) . ?
C66D C263 1.549(8) . ?
C66D H66A 0.9800 . ?
C66D H66B 0.9800 . ?
C66D H66C 0.9800 . ?
C67 C68 1.389(5) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
C68D C267 1.507(8) . ?
C68D H68B 0.9800 . ?
C68D H68C 0.9800 . ?
C68D H68D 0.9800 . ?
C69 C74 1.385(6) . ?
C69 C70 1.397(6) . ?
C69D C267 1.532(8) . ?
C69D H69A 0.9800 . ?
C69D H69B 0.9800 . ?
C69D H69C 0.9800 . ?
C70 C71 1.379(6) . ?
C70 H70A 0.9500 . ?
C70D C267 1.556(8) . ?
C70D H70B 0.9800 . ?
C70D H70C 0.9800 . ?
C70D H70D 0.9800 . ?
C71 C72 1.377(8) . ?
C71 H71A 0.9500 . ?
C72 C73 1.381(9) . ?
C72 C120 1.543(7) . ?
C73 C74 1.389(7) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?
C75 C80 1.377(5) . ?
C75 C76 1.397(5) . ?
C76 C77 1.370(5) . ?
C76 H76A 0.9500 . ?
C77 C78 1.386(6) . ?
C77 H77A 0.9500 . ?
C78 C79 1.392(6) . ?
C78 C124 1.541(5) . ?
C79 C80 1.394(5) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C81 C86 1.374(5) . ?
C81 C82 1.398(5) . ?
C82 C83 1.374(5) . ?
C82 H82A 0.9500 . ?
C83 C84 1.375(6) . ?
C83 H83A 0.9500 . ?
C84 C85 1.386(6) . ?
C84 C128 1.548(6) . ?
C85 C86 1.393(5) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C87 C88 1.389(5) . ?
C87 C92 1.401(5) . ?
C88 C89 1.385(5) . ?
C88 H88A 0.9500 . ?
C89 C90 1.385(5) . ?
C89 H89A 0.9500 . ?
C90 C91 1.392(5) . ?
C90 C132 1.549(5) . ?
C91 C92 1.377(5) . ?
C91 H91A 0.9500 . ?
C92 H92A 0.9500 . ?
C93 C95A 1.528(8) . ?
C93 C95 1.529(7) . ?
C93 C96 1.531(6) . ?
C93 C94 1.537(6) . ?
C93 C94A 1.538(8) . ?
C93 C96A 1.540(8) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95A H95D 0.9800 . ?
C95A H95E 0.9800 . ?
C95A H95F 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
C97 C98 1.500(8) . ?
C97 C98A 1.523(8) . ?
C97 C100 1.527(8) . ?
C97 C99A 1.534(8) . ?
C97 C99 1.583(8) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98A H98D 0.9800 . ?
C98A H98E 0.9800 . ?
C98A H98F 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C99A H99D 0.9800 . ?
C99A H99E 0.9800 . ?
C99A H99F 0.9800 . ?
C100 H10V 0.9800 . ?
C100 H10W 0.9800 . ?
C100 H10X 0.9800 . ?
C101 C102 1.495(8) . ?
C101 C103 1.535(8) . ?
C101 C104 1.565(8) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C107 1.534(9) . ?
C105 C106 1.535(8) . ?
C105 C108 1.539(9) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 C111 1.506(8) . ?
C109 C112 1.510(7) . ?
C109 C110 1.591(8) . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C110 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 0.9800 . ?
C111 H11J 0.9800 . ?
C112 H11K 0.9800 . ?
C112 H11L 0.9800 . ?
C112 H11M 0.9800 . ?
C113 O1 1.34(3) . ?
C113 C114 1.60(3) . ?
C113 H11N 0.9900 . ?
C113 H11O 0.9900 . ?
C13B C14B 1.29(3) . ?
C13B O1 1.53(2) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
C114 C115 1.52(4) . ?
C114 H11P 0.9900 . ?
C114 H11Q 0.9900 . ?
C14B C15B 1.52(4) . ?
C14B H14B 0.9900 . ?
C14B H14H 0.9900 . ?
C115 O2 1.43(4) . ?
C115 H12Z 0.9900 . ?
C115 H13Q 0.9900 . ?
C15B O2 1.45(5) . ?
C15B H15B 0.9900 . ?
C15B H15C 0.9900 . ?
C116 C117 1.533(9) . ?
C116 C119 1.534(8) . ?
C116 C118 1.535(9) . ?
C117 H11R 0.9800 . ?
C117 H11S 0.9800 . ?
C117 H11T 0.9800 . ?
C118 H11U 0.9800 . ?
C118 H11V 0.9800 . ?
C118 H11W 0.9800 . ?
C119 H11X 0.9800 . ?
C119 H11Y 0.9800 . ?
C119 H11Z 0.9800 . ?
C120 C123 1.502(8) . ?
C120 C121 1.535(8) . ?
C120 C122 1.557(8) . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C121 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C122 H12J 0.9800 . ?
C123 H12K 0.9800 . ?
C123 H12L 0.9800 . ?
C123 H12M 0.9800 . ?
C124 C127 1.527(8) . ?
C124 C125 1.537(8) . ?
C124 C126 1.555(8) . ?
C125 H12N 0.9800 . ?
C125 H12O 0.9800 . ?
C125 H12P 0.9800 . ?
C126 H12Q 0.9800 . ?
C126 H12R 0.9800 . ?
C126 H12S 0.9800 . ?
C127 H12T 0.9800 . ?
C127 H12U 0.9800 . ?
C127 H12V 0.9800 . ?
C128 C131 1.491(8) . ?
C128 C129 1.508(8) . ?
C128 C130 1.603(8) . ?
C129 H12W 0.9800 . ?
C129 H12X 0.9800 . ?
C129 H12Y 0.9800 . ?
C130 H13C 0.9800 . ?
C130 H13D 0.9800 . ?
C130 H13R 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C132 C133 1.524(8) . ?
C132 C34B 1.526(7) . ?
C132 C135 1.530(7) . ?
C132 C35B 1.531(7) . ?
C132 C33B 1.545(7) . ?
C132 C134 1.553(7) . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C33B H33G 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C134 H13M 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C135 H13N 0.9800 . ?
C135 H13O 0.9800 . ?
C135 H13P 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C35B H35G 0.9800 . ?
C136 C137 1.407(5) . ?
C136 C141 1.422(5) . ?
C136 C142 1.489(4) . ?
C137 C138 1.403(5) . ?
C137 C148 1.496(5) . ?
C138 C139 1.399(5) . ?
C138 C154 1.497(5) . ?
C139 C140 1.419(5) . ?
C139 C160 1.493(5) . ?
C140 C141 1.413(4) . ?
C140 C166 1.476(5) . ?
C141 C172 1.477(5) . ?
C142 C147 1.385(5) . ?
C142 C143 1.396(5) . ?
C143 C144 1.372(5) . ?
C143 H14C 0.9500 . ?
C144 C145 1.383(5) . ?
C144 H14D 0.9500 . ?
C145 C146 1.394(5) . ?
C145 C228 1.538(5) . ?
C146 C147 1.382(5) . ?
C146 H14E 0.9500 . ?
C147 H14F 0.9500 . ?
C148 C149 1.390(5) . ?
C148 C153 1.394(5) . ?
C149 C150 1.394(5) . ?
C149 H14G 0.9500 . ?
C150 C151 1.392(5) . ?
C150 H15D 0.9500 . ?
C151 C152 1.394(6) . ?
C151 C232 1.547(5) . ?
C152 C153 1.379(5) . ?
C152 H15E 0.9500 . ?
C153 H15F 0.9500 . ?
C154 C155 1.380(5) . ?
C154 C159 1.397(5) . ?
C155 C156 1.400(5) . ?
C155 H15G 0.9500 . ?
C156 C157 1.381(5) . ?
C156 H15H 0.9500 . ?
C157 C158 1.386(5) . ?
C157 C236 1.551(5) . ?
C158 C159 1.371(5) . ?
C158 H15I 0.9500 . ?
C159 H15J 0.9500 . ?
C160 C161 1.387(5) . ?
C160 C165 1.388(5) . ?
C161 C162 1.376(5) . ?
C161 H16A 0.9500 . ?
C162 C163 1.391(5) . ?
C162 H16B 0.9500 . ?
C163 C164 1.382(5) . ?
C163 C240 1.535(5) . ?
C164 C165 1.384(5) . ?
C164 H16C 0.9500 . ?
C165 H16D 0.9500 . ?
C166 C167 1.403(5) . ?
C166 C171 1.407(5) . ?
C167 C168 1.379(6) . ?
C167 H16E 0.9500 . ?
C168 C169 1.393(5) . ?
C168 H16F 0.9500 . ?
C169 C170 1.373(5) . ?
C169 C244 1.549(5) . ?
C170 C171 1.410(5) . ?
C170 H17E 0.9500 . ?
C171 C173 1.462(5) . ?
C172 C173 1.395(5) . ?
C172 C181 1.412(5) . ?
C173 C174 1.444(5) . ?
C174 C179 1.417(4) . ?
C174 C175 1.422(5) . ?
C175 C176 1.361(5) . ?
C175 H17F 0.9500 . ?
C176 C177 1.395(5) . ?
C176 H17G 0.9500 . ?
C177 O3 1.376(4) . ?
C177 C178 1.384(5) . ?
C178 C179 1.423(4) . ?
C178 C192 1.472(4) . ?
C179 C180 1.428(4) . ?
C180 C181 1.374(5) . ?
C180 C190 1.479(4) . ?
C181 H18E 0.9500 . ?
C182 C183 1.409(4) . ?
C182 C187 1.417(5) . ?
C182 C188 1.475(4) . ?
C183 C184 1.420(4) . ?
C183 C198 1.476(4) . ?
C184 C185 1.406(5) . ?
C184 C204 1.498(5) . ?
C185 C186 1.414(5) . ?
C185 C210 1.497(4) . ?
C186 C187 1.396(5) . ?
C186 C216 1.499(5) . ?
C187 C222 1.492(5) . ?
C188 C197 1.398(4) . ?
C188 C189 1.411(4) . ?
C189 C190 1.372(4) . ?
C189 H18F 0.9500 . ?
C190 C191 1.431(4) . ?
C191 C196 1.423(4) . ?
C191 C192 1.426(4) . ?
C192 C193 1.384(5) . ?
C193 O4 1.376(4) . ?
C193 C194 1.393(5) . ?
C194 C195 1.362(5) . ?
C194 H19D 0.9500 . ?
C195 C196 1.418(5) . ?
C195 H19E 0.9500 . ?
C196 C197 1.435(4) . ?
C197 C199 1.459(4) . ?
C198 C203 1.409(5) . ?
C198 C199 1.414(5) . ?
C199 C200 1.410(5) . ?
C200 C201 1.374(5) . ?
C200 H20B 0.9500 . ?
C201 C202 1.395(5) . ?
C201 C251 1.540(5) . ?
C202 C203 1.367(5) . ?
C202 H20C 0.9500 . ?
C203 H20D 0.9500 . ?
C204 C205 1.382(5) . ?
C204 C209 1.388(5) . ?
C205 C206 1.386(5) . ?
C205 H20E 0.9500 . ?
C206 C207 1.377(5) . ?
C206 H20F 0.9500 . ?
C207 C208 1.393(5) . ?
C207 C255 1.548(5) . ?
C208 C209 1.386(5) . ?
C208 H20G 0.9500 . ?
C209 H20H 0.9500 . ?
C210 C211 1.380(5) . ?
C210 C215 1.387(5) . ?
C211 C212 1.388(5) . ?
C211 H21E 0.9500 . ?
C212 C213 1.389(6) . ?
C212 H21F 0.9500 . ?
C213 C214 1.373(5) . ?
C213 C259 1.543(5) . ?
C214 C215 1.386(5) . ?
C214 H21G 0.9500 . ?
C215 H21H 0.9500 . ?
C216 C217 1.375(5) . ?
C216 C221 1.393(5) . ?
C217 C218 1.387(5) . ?
C217 H21I 0.9500 . ?
C218 C219 1.380(5) . ?
C218 H21J 0.9500 . ?
C219 C220 1.379(6) . ?
C219 C263 1.542(5) . ?
C220 C221 1.378(5) . ?
C220 H22D 0.9500 . ?
C221 H22E 0.9500 . ?
C222 C227 1.364(6) . ?
C222 C223 1.404(6) . ?
C223 C224 1.372(6) . ?
C223 H22F 0.9500 . ?
C224 C225 1.363(7) . ?
C224 H22G 0.9500 . ?
C225 C226 1.397(7) . ?
C225 C267 1.562(7) . ?
C226 C227 1.441(7) . ?
C226 H22H 0.9500 . ?
C227 H22I 0.9500 . ?
C228 C230 1.491(8) . ?
C228 C229 1.528(8) . ?
C228 C231 1.586(8) . ?
C229 H22J 0.9800 . ?
C229 H22K 0.9800 . ?
C229 H22L 0.9800 . ?
C230 H23E 0.9800 . ?
C230 H23F 0.9800 . ?
C230 H23G 0.9800 . ?
C231 H23H 0.9800 . ?
C231 H23I 0.9800 . ?
C231 H23J 0.9800 . ?
C232 C234 1.520(8) . ?
C232 C233 1.533(8) . ?
C232 C235 1.558(7) . ?
C233 H23K 0.9800 . ?
C233 H23L 0.9800 . ?
C233 H23M 0.9800 . ?
C234 H23N 0.9800 . ?
C234 H23O 0.9800 . ?
C234 H23P 0.9800 . ?
C235 H23Q 0.9800 . ?
C235 H23R 0.9800 . ?
C235 H23S 0.9800 . ?
C236 C238 1.534(8) . ?
C236 C239 1.535(8) . ?
C236 C237 1.544(8) . ?
C237 H23T 0.9800 . ?
C237 H23U 0.9800 . ?
C237 H23V 0.9800 . ?
C238 H23W 0.9800 . ?
C238 H23X 0.9800 . ?
C238 H23Y 0.9800 . ?
C239 H23Z 0.9800 . ?
C239 H24B 0.9800 . ?
C239 H24C 0.9800 . ?
C240 C242 1.518(8) . ?
C240 C243 1.533(8) . ?
C240 C241 1.558(8) . ?
C241 H24D 0.9800 . ?
C241 H24E 0.9800 . ?
C241 H24F 0.9800 . ?
C242 H24G 0.9800 . ?
C242 H24H 0.9800 . ?
C242 H24I 0.9800 . ?
C243 H24J 0.9800 . ?
C243 H24K 0.9800 . ?
C243 H24L 0.9800 . ?
C244 C247 1.528(8) . ?
C244 C246 1.534(7) . ?
C244 C245 1.544(9) . ?
C245 H24M 0.9800 . ?
C245 H24N 0.9800 . ?
C245 H24O 0.9800 . ?
C246 H24P 0.9800 . ?
C246 H24Q 0.9800 . ?
C246 H24R 0.9800 . ?
C247 H24S 0.9800 . ?
C247 H24T 0.9800 . ?
C247 H24U 0.9800 . ?
C248 O3 1.323(13) . ?
C248 C249 1.606(17) . ?
C248 H24V 0.9900 . ?
C248 H24W 0.9900 . ?
C48D C49D 1.478(18) . ?
C48D O3 1.561(12) . ?
C48D H48A 0.9900 . ?
C48D H48B 0.9900 . ?
C249 C250 1.56(2) . ?
C249 H24X 0.9900 . ?
C249 H24Y 0.9900 . ?
C49D C50D 1.48(2) . ?
C49D H49A 0.9900 . ?
C49D H49B 0.9900 . ?
C250 O4 1.511(18) . ?
C250 H25D 0.9900 . ?
C250 H25E 0.9900 . ?
C50D O4 1.363(18) . ?
C50D H50A 0.9900 . ?
C50D H50B 0.9900 . ?
C251 C252 1.519(8) . ?
C251 C254 1.534(8) . ?
C251 C253 1.535(8) . ?
C252 H25F 0.9800 . ?
C252 H25G 0.9800 . ?
C252 H25H 0.9800 . ?
C253 H25I 0.9800 . ?
C253 H25J 0.9800 . ?
C253 H25K 0.9800 . ?
C254 H25L 0.9800 . ?
C254 H25M 0.9800 . ?
C254 H25N 0.9800 . ?
C255 C258 1.516(8) . ?
C255 C256 1.527(7) . ?
C255 C257 1.553(8) . ?
C256 H25O 0.9800 . ?
C256 H25P 0.9800 . ?
C256 H25Q 0.9800 . ?
C257 H25R 0.9800 . ?
C257 H25S 0.9800 . ?
C257 H25T 0.9800 . ?
C258 H25U 0.9800 . ?
C258 H25V 0.9800 . ?
C258 H25W 0.9800 . ?
C259 C260 1.521(8) . ?
C259 C262 1.531(8) . ?
C259 C261 1.555(8) . ?
C260 H26E 0.9800 . ?
C260 H26F 0.9800 . ?
C260 H26G 0.9800 . ?
C261 H26H 0.9800 . ?
C261 H26I 0.9800 . ?
C261 H26J 0.9800 . ?
C262 H26K 0.9800 . ?
C262 H26L 0.9800 . ?
C262 H26M 0.9800 . ?
C263 C266 1.507(8) . ?
C263 C265 1.519(8) . ?
C263 C264 1.598(8) . ?
C264 H26N 0.9800 . ?
C264 H26O 0.9800 . ?
C264 H26P 0.9800 . ?
C265 H26Q 0.9800 . ?
C265 H26R 0.9800 . ?
C265 H26S 0.9800 . ?
C266 H26T 0.9800 . ?
C266 H26U 0.9800 . ?
C266 H26V 0.9800 . ?
C267 C269 1.523(8) . ?
C267 C270 1.525(8) . ?
C267 C268 1.545(8) . ?
C268 H26W 0.9800 . ?
C268 H26X 0.9800 . ?
C268 H26Y 0.9800 . ?
C269 H26Z 0.9800 . ?
C269 H27E 0.9800 . ?
C269 H27F 0.9800 . ?
C270 H27G 0.9800 . ?
C270 H27H 0.9800 . ?
C270 H27I 0.9800 . ?
C271 Cl1 1.711(9) . ?
C271 Cl2 1.726(9) . ?
C271 H27J 0.9900 . ?
C271 H27K 0.9900 . ?
C272 Cl3 1.690(9) . ?
C272 Cl4 1.793(9) . ?
C272 H27L 0.9900 . ?
C272 H27M 0.9900 . ?
C273 Cl6 1.757(9) . ?
C273 Cl5 1.761(8) . ?
C273 H27N 0.9900 . ?
C273 H27S 0.9900 . ?
C274 Cl8 1.752(10) . ?
C274 Cl7 1.755(10) . ?
C274 H27O 0.9900 . ?
C274 H27P 0.9900 . ?
C275 Cl9 1.757(10) . ?
C275 Cl10 1.763(10) . ?
C275 H27Q 0.9900 . ?
C275 H27R 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -5.5(5) . . . . ?
C7 C1 C2 C3 177.8(3) . . . . ?
C6 C1 C2 C13 174.2(3) . . . . ?
C7 C1 C2 C13 -2.6(5) . . . . ?
C1 C2 C3 C4 11.0(5) . . . . ?
C13 C2 C3 C4 -168.6(3) . . . . ?
C1 C2 C3 C19 -168.5(3) . . . . ?
C13 C2 C3 C19 11.9(5) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C19 C3 C4 C5 179.8(3) . . . . ?
C2 C3 C4 C25 -175.2(3) . . . . ?
C19 C3 C4 C25 4.2(5) . . . . ?
C3 C4 C5 C6 -17.1(5) . . . . ?
C25 C4 C5 C6 158.6(3) . . . . ?
C3 C4 C5 C31 152.9(3) . . . . ?
C25 C4 C5 C31 -31.5(5) . . . . ?
C4 C5 C6 C1 22.6(5) . . . . ?
C31 C5 C6 C1 -148.2(3) . . . . ?
C4 C5 C6 C37 -154.9(3) . . . . ?
C31 C5 C6 C37 34.4(4) . . . . ?
C2 C1 C6 C5 -11.3(5) . . . . ?
C7 C1 C6 C5 165.5(3) . . . . ?
C2 C1 C6 C37 166.0(3) . . . . ?
C7 C1 C6 C37 -17.2(5) . . . . ?
C2 C1 C7 C8 130.6(3) . . . . ?
C6 C1 C7 C8 -46.2(4) . . . . ?
C2 C1 C7 C12 -54.6(4) . . . . ?
C6 C1 C7 C12 128.6(3) . . . . ?
C12 C7 C8 C9 -4.7(5) . . . . ?
C1 C7 C8 C9 170.3(3) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C8 C9 C10 C11 3.5(5) . . . . ?
C8 C9 C10 C93 -174.6(3) . . . . ?
C9 C10 C11 C12 -2.7(5) . . . . ?
C93 C10 C11 C12 175.4(3) . . . . ?
C10 C11 C12 C7 -1.8(5) . . . . ?
C8 C7 C12 C11 5.5(5) . . . . ?
C1 C7 C12 C11 -169.5(3) . . . . ?
C1 C2 C13 C18 -69.7(4) . . . . ?
C3 C2 C13 C18 109.9(4) . . . . ?
C1 C2 C13 C14 112.4(4) . . . . ?
C3 C2 C13 C14 -68.0(4) . . . . ?
C18 C13 C14 C15 -2.2(5) . . . . ?
C2 C13 C14 C15 175.7(3) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C14 C15 C16 C17 1.6(7) . . . . ?
C14 C15 C16 C97 -175.7(4) . . . . ?
C15 C16 C17 C18 -2.1(7) . . . . ?
C97 C16 C17 C18 175.2(4) . . . . ?
C14 C13 C18 C17 1.7(6) . . . . ?
C2 C13 C18 C17 -176.2(4) . . . . ?
C16 C17 C18 C13 0.5(7) . . . . ?
C4 C3 C19 C20 -80.3(4) . . . . ?
C2 C3 C19 C20 99.2(4) . . . . ?
C4 C3 C19 C24 108.0(4) . . . . ?
C2 C3 C19 C24 -72.5(4) . . . . ?
C24 C19 C20 C21 3.2(6) . . . . ?
C3 C19 C20 C21 -168.8(4) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
C20 C21 C22 C23 -3.5(6) . . . . ?
C20 C21 C22 C101 174.0(4) . . . . ?
C21 C22 C23 C24 4.0(6) . . . . ?
C101 C22 C23 C24 -173.5(4) . . . . ?
C20 C19 C24 C23 -2.8(5) . . . . ?
C3 C19 C24 C23 169.2(3) . . . . ?
C22 C23 C24 C19 -0.9(6) . . . . ?
C3 C4 C25 C26 -55.4(5) . . . . ?
C5 C4 C25 C26 129.0(4) . . . . ?
C3 C4 C25 C30 126.0(4) . . . . ?
C5 C4 C25 C30 -49.5(4) . . . . ?
C30 C25 C26 C27 3.1(5) . . . . ?
C4 C25 C26 C27 -175.5(3) . . . . ?
C25 C26 C27 C28 -1.4(5) . . . . ?
C26 C27 C28 C29 -1.7(5) . . . . ?
C26 C27 C28 C105 177.4(3) . . . . ?
C27 C28 C29 C30 2.9(5) . . . . ?
C105 C28 C29 C30 -176.1(3) . . . . ?
C28 C29 C30 C25 -1.2(6) . . . . ?
C26 C25 C30 C29 -1.8(5) . . . . ?
C4 C25 C30 C29 176.9(3) . . . . ?
C6 C5 C31 C36 -13.8(5) . . . . ?
C4 C5 C31 C36 175.9(3) . . . . ?
C6 C5 C31 C32 151.0(3) . . . . ?
C4 C5 C31 C32 -19.2(5) . . . . ?
C36 C31 C32 C33 3.6(6) . . . . ?
C5 C31 C32 C33 -161.6(4) . . . . ?
C31 C32 C33 C34 2.4(7) . . . . ?
C32 C33 C34 C35 -4.5(7) . . . . ?
C32 C33 C34 C109 170.7(4) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C109 C34 C35 C36 -174.7(4) . . . . ?
C34 C35 C36 C31 5.4(6) . . . . ?
C34 C35 C36 C38 -179.3(4) . . . . ?
C32 C31 C36 C35 -7.2(5) . . . . ?
C5 C31 C36 C35 158.4(3) . . . . ?
C32 C31 C36 C38 177.2(3) . . . . ?
C5 C31 C36 C38 -17.2(5) . . . . ?
C5 C6 C37 C38 -24.5(4) . . . . ?
C1 C6 C37 C38 158.2(3) . . . . ?
C5 C6 C37 C46 147.8(3) . . . . ?
C1 C6 C37 C46 -29.6(5) . . . . ?
C46 C37 C38 C39 1.3(5) . . . . ?
C6 C37 C38 C39 173.7(3) . . . . ?
C46 C37 C38 C36 -179.3(3) . . . . ?
C6 C37 C38 C36 -6.9(5) . . . . ?
C35 C36 C38 C37 -147.9(3) . . . . ?
C31 C36 C38 C37 27.5(5) . . . . ?
C35 C36 C38 C39 31.5(5) . . . . ?
C31 C36 C38 C39 -153.0(3) . . . . ?
C37 C38 C39 C40 -167.8(3) . . . . ?
C36 C38 C39 C40 12.8(5) . . . . ?
C37 C38 C39 C44 8.3(5) . . . . ?
C36 C38 C39 C44 -171.1(3) . . . . ?
C44 C39 C40 C41 2.4(5) . . . . ?
C38 C39 C40 C41 178.6(4) . . . . ?
C39 C40 C41 C42 4.9(6) . . . . ?
C40 C41 C42 O1 -172.6(4) . . . . ?
C40 C41 C42 C43 -2.2(6) . . . . ?
O1 C42 C43 C44 163.2(3) . . . . ?
C41 C42 C43 C44 -7.7(5) . . . . ?
O1 C42 C43 C57 -14.1(5) . . . . ?
C41 C42 C43 C57 175.0(3) . . . . ?
C42 C43 C44 C39 15.1(5) . . . . ?
C57 C43 C44 C39 -167.4(3) . . . . ?
C42 C43 C44 C45 -161.5(3) . . . . ?
C57 C43 C44 C45 16.0(5) . . . . ?
C40 C39 C44 C43 -12.3(5) . . . . ?
C38 C39 C44 C43 171.3(3) . . . . ?
C40 C39 C44 C45 164.3(3) . . . . ?
C38 C39 C44 C45 -12.1(5) . . . . ?
C43 C44 C45 C46 -177.2(3) . . . . ?
C39 C44 C45 C46 6.1(5) . . . . ?
C43 C44 C45 C55 5.8(4) . . . . ?
C39 C44 C45 C55 -170.8(3) . . . . ?
C44 C45 C46 C37 3.8(5) . . . . ?
C55 C45 C46 C37 -179.4(3) . . . . ?
C38 C37 C46 C45 -7.6(5) . . . . ?
C6 C37 C46 C45 -179.9(3) . . . . ?
C52 C47 C48 C49 21.1(5) . . . . ?
C53 C47 C48 C49 -152.6(3) . . . . ?
C52 C47 C48 C63 -152.7(3) . . . . ?
C53 C47 C48 C63 33.5(4) . . . . ?
C47 C48 C49 C50 -11.1(5) . . . . ?
C63 C48 C49 C50 162.3(3) . . . . ?
C47 C48 C49 C69 158.4(3) . . . . ?
C63 C48 C49 C69 -28.3(5) . . . . ?
C48 C49 C50 C51 -3.8(5) . . . . ?
C69 C49 C50 C51 -173.6(3) . . . . ?
C48 C49 C50 C75 176.1(3) . . . . ?
C69 C49 C50 C75 6.3(5) . . . . ?
C49 C50 C51 C52 8.6(5) . . . . ?
C75 C50 C51 C52 -171.3(3) . . . . ?
C49 C50 C51 C81 -175.1(3) . . . . ?
C75 C50 C51 C81 5.0(5) . . . . ?
C50 C51 C52 C47 1.5(5) . . . . ?
C81 C51 C52 C47 -174.5(3) . . . . ?
C50 C51 C52 C87 -176.4(3) . . . . ?
C81 C51 C52 C87 7.5(5) . . . . ?
C48 C47 C52 C51 -16.2(5) . . . . ?
C53 C47 C52 C51 157.1(3) . . . . ?
C48 C47 C52 C87 161.8(3) . . . . ?
C53 C47 C52 C87 -24.9(5) . . . . ?
C48 C47 C53 C62 -17.5(4) . . . . ?
C52 C47 C53 C62 169.1(3) . . . . ?
C48 C47 C53 C54 151.7(3) . . . . ?
C52 C47 C53 C54 -21.7(5) . . . . ?
C62 C53 C54 C55 -5.4(5) . . . . ?
C47 C53 C54 C55 -174.7(3) . . . . ?
C53 C54 C55 C56 5.1(5) . . . . ?
C53 C54 C55 C45 178.9(3) . . . . ?
C46 C45 C55 C54 -6.6(5) . . . . ?
C44 C45 C55 C54 170.3(3) . . . . ?
C46 C45 C55 C56 167.1(3) . . . . ?
C44 C45 C55 C56 -16.0(4) . . . . ?
C54 C55 C56 C61 3.8(4) . . . . ?
C45 C55 C56 C61 -170.2(3) . . . . ?
C54 C55 C56 C57 177.9(3) . . . . ?
C45 C55 C56 C57 3.9(4) . . . . ?
C61 C56 C57 C58 17.1(5) . . . . ?
C55 C56 C57 C58 -157.0(3) . . . . ?
C61 C56 C57 C43 -168.2(3) . . . . ?
C55 C56 C57 C43 17.7(4) . . . . ?
C42 C43 C57 C58 -36.3(5) . . . . ?
C44 C43 C57 C58 146.3(3) . . . . ?
C42 C43 C57 C56 149.3(3) . . . . ?
C44 C43 C57 C56 -28.0(4) . . . . ?
C56 C57 C58 O2 159.7(3) . . . . ?
C43 C57 C58 O2 -14.6(5) . . . . ?
C56 C57 C58 C59 -11.4(5) . . . . ?
C43 C57 C58 C59 174.3(3) . . . . ?
O2 C58 C59 C60 -170.7(3) . . . . ?
C57 C58 C59 C60 0.1(5) . . . . ?
C58 C59 C60 C61 5.7(5) . . . . ?
C57 C56 C61 C60 -11.4(5) . . . . ?
C55 C56 C61 C60 162.6(3) . . . . ?
C57 C56 C61 C62 173.8(3) . . . . ?
C55 C56 C61 C62 -12.1(5) . . . . ?
C59 C60 C61 C56 0.0(5) . . . . ?
C59 C60 C61 C62 174.5(3) . . . . ?
C54 C53 C62 C61 -3.2(4) . . . . ?
C47 C53 C62 C61 166.3(3) . . . . ?
C54 C53 C62 C64 177.1(3) . . . . ?
C47 C53 C62 C64 -13.4(4) . . . . ?
C56 C61 C62 C53 11.8(5) . . . . ?
C60 C61 C62 C53 -162.6(3) . . . . ?
C56 C61 C62 C64 -168.6(3) . . . . ?
C60 C61 C62 C64 17.0(5) . . . . ?
C49 C48 C63 C68 -25.2(5) . . . . ?
C47 C48 C63 C68 148.4(3) . . . . ?
C49 C48 C63 C64 167.2(3) . . . . ?
C47 C48 C63 C64 -19.2(5) . . . . ?
C68 C63 C64 C65 -5.4(5) . . . . ?
C48 C63 C64 C65 162.9(3) . . . . ?
C68 C63 C64 C62 -179.8(3) . . . . ?
C48 C63 C64 C62 -11.6(5) . . . . ?
C53 C62 C64 C65 -146.3(3) . . . . ?
C61 C62 C64 C65 34.1(5) . . . . ?
C53 C62 C64 C63 28.0(4) . . . . ?
C61 C62 C64 C63 -151.6(3) . . . . ?
C63 C64 C65 C66 2.7(5) . . . . ?
C62 C64 C65 C66 176.9(3) . . . . ?
C64 C65 C66 C67 1.9(5) . . . . ?
C64 C65 C66 C116 -176.9(3) . . . . ?
C65 C66 C67 C68 -3.6(5) . . . . ?
C116 C66 C67 C68 175.1(3) . . . . ?
C66 C67 C68 C63 0.8(6) . . . . ?
C64 C63 C68 C67 3.8(5) . . . . ?
C48 C63 C68 C67 -164.1(3) . . . . ?
C50 C49 C69 C74 -54.8(5) . . . . ?
C48 C49 C69 C74 135.7(4) . . . . ?
C50 C49 C69 C70 116.3(4) . . . . ?
C48 C49 C69 C70 -53.2(5) . . . . ?
C74 C69 C70 C71 5.6(6) . . . . ?
C49 C69 C70 C71 -166.1(4) . . . . ?
C69 C70 C71 C72 -1.7(7) . . . . ?
C70 C71 C72 C73 -2.7(7) . . . . ?
C70 C71 C72 C120 170.7(4) . . . . ?
C71 C72 C73 C74 3.1(7) . . . . ?
C120 C72 C73 C74 -170.4(4) . . . . ?
C70 C69 C74 C73 -5.2(6) . . . . ?
C49 C69 C74 C73 166.1(4) . . . . ?
C72 C73 C74 C69 0.9(7) . . . . ?
C49 C50 C75 C80 113.2(4) . . . . ?
C51 C50 C75 C80 -66.9(5) . . . . ?
C49 C50 C75 C76 -68.8(5) . . . . ?
C51 C50 C75 C76 111.1(4) . . . . ?
C80 C75 C76 C77 2.2(6) . . . . ?
C50 C75 C76 C77 -175.9(3) . . . . ?
C75 C76 C77 C78 -0.6(6) . . . . ?
C76 C77 C78 C79 -1.0(6) . . . . ?
C76 C77 C78 C124 178.4(4) . . . . ?
C77 C78 C79 C80 1.0(6) . . . . ?
C124 C78 C79 C80 -178.3(4) . . . . ?
C76 C75 C80 C79 -2.1(6) . . . . ?
C50 C75 C80 C79 175.9(4) . . . . ?
C78 C79 C80 C75 0.6(6) . . . . ?
C52 C51 C81 C86 -73.6(5) . . . . ?
C50 C51 C81 C86 110.3(4) . . . . ?
C52 C51 C81 C82 108.6(4) . . . . ?
C50 C51 C81 C82 -67.5(4) . . . . ?
C86 C81 C82 C83 -1.3(5) . . . . ?
C51 C81 C82 C83 176.6(3) . . . . ?
C81 C82 C83 C84 -1.3(6) . . . . ?
C82 C83 C84 C85 2.8(6) . . . . ?
C82 C83 C84 C128 -177.4(4) . . . . ?
C83 C84 C85 C86 -1.7(6) . . . . ?
C128 C84 C85 C86 178.5(4) . . . . ?
C82 C81 C86 C85 2.3(5) . . . . ?
C51 C81 C86 C85 -175.5(3) . . . . ?
C84 C85 C86 C81 -0.9(6) . . . . ?
C51 C52 C87 C88 -50.7(5) . . . . ?
C47 C52 C87 C88 131.4(3) . . . . ?
C51 C52 C87 C92 133.2(3) . . . . ?
C47 C52 C87 C92 -44.8(4) . . . . ?
C92 C87 C88 C89 4.7(5) . . . . ?
C52 C87 C88 C89 -171.6(3) . . . . ?
C87 C88 C89 C90 -1.3(5) . . . . ?
C88 C89 C90 C91 -3.2(5) . . . . ?
C88 C89 C90 C132 174.6(3) . . . . ?
C89 C90 C91 C92 4.1(5) . . . . ?
C132 C90 C91 C92 -173.7(3) . . . . ?
C90 C91 C92 C87 -0.7(5) . . . . ?
C88 C87 C92 C91 -3.7(5) . . . . ?
C52 C87 C92 C91 172.7(3) . . . . ?
C11 C10 C93 C95A 1.5(11) . . . . ?
C9 C10 C93 C95A 179.5(11) . . . . ?
C11 C10 C93 C95 7.3(9) . . . . ?
C9 C10 C93 C95 -174.7(8) . . . . ?
C11 C10 C93 C96 126.5(5) . . . . ?
C9 C10 C93 C96 -55.6(6) . . . . ?
C11 C10 C93 C94 -114.2(6) . . . . ?
C9 C10 C93 C94 63.8(7) . . . . ?
C11 C10 C93 C94A -119.8(10) . . . . ?
C9 C10 C93 C94A 58.2(10) . . . . ?
C11 C10 C93 C96A 121.9(10) . . . . ?
C9 C10 C93 C96A -60.1(10) . . . . ?
C15 C16 C97 C98 -139.2(8) . . . . ?
C17 C16 C97 C98 43.6(9) . . . . ?
C15 C16 C97 C98A -104.3(8) . . . . ?
C17 C16 C97 C98A 78.5(8) . . . . ?
C15 C16 C97 C100 -5.8(9) . . . . ?
C17 C16 C97 C100 177.0(8) . . . . ?
C15 C16 C97 C99A 129.9(8) . . . . ?
C17 C16 C97 C99A -47.3(8) . . . . ?
C15 C16 C97 C00B 10.8(9) . . . . ?
C17 C16 C97 C00B -166.4(8) . . . . ?
C15 C16 C97 C99 107.3(8) . . . . ?
C17 C16 C97 C99 -69.9(8) . . . . ?
C21 C22 C101 C102 -137.8(7) . . . . ?
C23 C22 C101 C102 39.5(8) . . . . ?
C21 C22 C101 C03B 127.8(7) . . . . ?
C23 C22 C101 C03B -54.9(7) . . . . ?
C21 C22 C101 C04B 3.9(8) . . . . ?
C23 C22 C101 C04B -178.7(7) . . . . ?
C21 C22 C101 C103 97.3(7) . . . . ?
C23 C22 C101 C103 -85.3(7) . . . . ?
C21 C22 C101 C02B -112.5(7) . . . . ?
C23 C22 C101 C02B 64.9(7) . . . . ?
C21 C22 C101 C104 -15.6(7) . . . . ?
C23 C22 C101 C104 161.8(6) . . . . ?
C27 C28 C105 C07B 107.4(13) . . . . ?
C29 C28 C105 C07B -73.6(13) . . . . ?
C27 C28 C105 C107 117.9(13) . . . . ?
C29 C28 C105 C107 -63.1(13) . . . . ?
C27 C28 C105 C106 -4.8(12) . . . . ?
C29 C28 C105 C106 174.2(12) . . . . ?
C27 C28 C105 C08B -134.2(12) . . . . ?
C29 C28 C105 C08B 44.7(12) . . . . ?
C27 C28 C105 C06B -15.2(12) . . . . ?
C29 C28 C105 C06B 163.8(12) . . . . ?
C27 C28 C105 C108 -123.5(12) . . . . ?
C29 C28 C105 C108 55.5(12) . . . . ?
C35 C34 C109 C111 -158.4(7) . . . . ?
C33 C34 C109 C111 26.6(8) . . . . ?
C35 C34 C109 C112 -19.8(9) . . . . ?
C33 C34 C109 C112 165.1(8) . . . . ?
C35 C34 C109 C11B -178.4(7) . . . . ?
C33 C34 C109 C11B 6.5(9) . . . . ?
C35 C34 C109 C12B -54.3(8) . . . . ?
C33 C34 C109 C12B 130.6(7) . . . . ?
C35 C34 C109 C10B 65.9(7) . . . . ?
C33 C34 C109 C10B -109.2(6) . . . . ?
C35 C34 C109 C110 89.5(6) . . . . ?
C33 C34 C109 C110 -85.6(7) . . . . ?
O1 C113 C114 C115 55(2) . . . . ?
O1 C13B C14B C15B -30(3) . . . . ?
C113 C114 C115 O2 -27(3) . . . . ?
C13B C14B C15B O2 76(3) . . . . ?
C65 C66 C116 C17B 58.1(6) . . . . ?
C67 C66 C116 C17B -120.6(6) . . . . ?
C65 C66 C116 C18B -60.9(6) . . . . ?
C67 C66 C116 C18B 120.4(6) . . . . ?
C65 C66 C116 C117 59.5(11) . . . . ?
C67 C66 C116 C117 -119.2(11) . . . . ?
C65 C66 C116 C119 -180.0(10) . . . . ?
C67 C66 C116 C119 1.3(11) . . . . ?
C65 C66 C116 C19B 178.4(5) . . . . ?
C67 C66 C116 C19B -0.3(7) . . . . ?
C65 C66 C116 C118 -60.0(11) . . . . ?
C67 C66 C116 C118 121.4(11) . . . . ?
C71 C72 C120 C123 125.8(9) . . . . ?
C73 C72 C120 C123 -61.0(10) . . . . ?
C71 C72 C120 C21B -75.0(10) . . . . ?
C73 C72 C120 C21B 98.2(9) . . . . ?
C71 C72 C120 C22B 48.2(9) . . . . ?
C73 C72 C120 C22B -138.6(8) . . . . ?
C71 C72 C120 C121 -109.0(9) . . . . ?
C73 C72 C120 C121 64.2(9) . . . . ?
C71 C72 C120 C122 8.2(9) . . . . ?
C73 C72 C120 C122 -178.6(8) . . . . ?
C71 C72 C120 C23B 165.2(8) . . . . ?
C73 C72 C120 C23B -21.6(9) . . . . ?
C77 C78 C124 C26B 176.9(6) . . . . ?
C79 C78 C124 C26B -3.8(8) . . . . ?
C77 C78 C124 C127 -49.0(7) . . . . ?
C79 C78 C124 C127 130.3(7) . . . . ?
C77 C78 C124 C125 72.7(6) . . . . ?
C79 C78 C124 C125 -108.0(6) . . . . ?
C77 C78 C124 C25B 53.7(7) . . . . ?
C79 C78 C124 C25B -127.0(6) . . . . ?
C77 C78 C124 C126 -168.2(6) . . . . ?
C79 C78 C124 C126 11.1(8) . . . . ?
C77 C78 C124 C27B -61.5(7) . . . . ?
C79 C78 C124 C27B 117.8(7) . . . . ?
C83 C84 C128 C30B 25.0(8) . . . . ?
C85 C84 C128 C30B -155.2(7) . . . . ?
C83 C84 C128 C131 -60.0(8) . . . . ?
C85 C84 C128 C131 119.8(7) . . . . ?
C83 C84 C128 C129 167.6(9) . . . . ?
C85 C84 C128 C129 -12.6(10) . . . . ?
C83 C84 C128 C29B 157.6(8) . . . . ?
C85 C84 C128 C29B -22.6(10) . . . . ?
C83 C84 C128 C31B -94.0(6) . . . . ?
C85 C84 C128 C31B 85.8(7) . . . . ?
C83 C84 C128 C130 55.8(7) . . . . ?
C85 C84 C128 C130 -124.4(6) . . . . ?
C89 C90 C132 C133 -116.0(6) . . . . ?
C91 C90 C132 C133 61.6(6) . . . . ?
C89 C90 C132 C34B 17.0(7) . . . . ?
C91 C90 C132 C34B -165.4(6) . . . . ?
C89 C90 C132 C135 120.6(5) . . . . ?
C91 C90 C132 C135 -61.8(6) . . . . ?
C89 C90 C132 C35B 140.9(5) . . . . ?
C91 C90 C132 C35B -41.5(6) . . . . ?
C89 C90 C132 C33B -101.4(6) . . . . ?
C91 C90 C132 C33B 76.2(6) . . . . ?
C89 C90 C132 C134 2.0(6) . . . . ?
C91 C90 C132 C134 179.6(5) . . . . ?
C141 C136 C137 C138 -2.7(5) . . . . ?
C142 C136 C137 C138 179.8(3) . . . . ?
C141 C136 C137 C148 177.9(3) . . . . ?
C142 C136 C137 C148 0.5(5) . . . . ?
C136 C137 C138 C139 11.7(5) . . . . ?
C148 C137 C138 C139 -169.0(3) . . . . ?
C136 C137 C138 C154 -167.4(3) . . . . ?
C148 C137 C138 C154 11.9(5) . . . . ?
C137 C138 C139 C140 -4.1(5) . . . . ?
C154 C138 C139 C140 175.0(3) . . . . ?
C137 C138 C139 C160 -179.2(3) . . . . ?
C154 C138 C139 C160 -0.1(5) . . . . ?
C138 C139 C140 C141 -12.3(5) . . . . ?
C160 C139 C140 C141 162.7(3) . . . . ?
C138 C139 C140 C166 160.6(4) . . . . ?
C160 C139 C140 C166 -24.3(6) . . . . ?
C139 C140 C141 C136 21.1(5) . . . . ?
C166 C140 C141 C136 -152.3(3) . . . . ?
C139 C140 C141 C172 -153.8(3) . . . . ?
C166 C140 C141 C172 32.8(5) . . . . ?
C137 C136 C141 C140 -13.6(5) . . . . ?
C142 C136 C141 C140 163.8(3) . . . . ?
C137 C136 C141 C172 160.9(3) . . . . ?
C142 C136 C141 C172 -21.7(5) . . . . ?
C137 C136 C142 C147 123.2(4) . . . . ?
C141 C136 C142 C147 -54.2(5) . . . . ?
C137 C136 C142 C143 -56.9(5) . . . . ?
C141 C136 C142 C143 125.6(4) . . . . ?
C147 C142 C143 C144 3.2(5) . . . . ?
C136 C142 C143 C144 -176.6(3) . . . . ?
C142 C143 C144 C145 -2.0(6) . . . . ?
C143 C144 C145 C146 -0.6(6) . . . . ?
C143 C144 C145 C228 176.2(4) . . . . ?
C144 C145 C146 C147 1.8(6) . . . . ?
C228 C145 C146 C147 -174.9(4) . . . . ?
C145 C146 C147 C142 -0.5(6) . . . . ?
C143 C142 C147 C146 -2.0(5) . . . . ?
C136 C142 C147 C146 177.9(3) . . . . ?
C138 C137 C148 C149 -67.2(5) . . . . ?
C136 C137 C148 C149 112.1(4) . . . . ?
C138 C137 C148 C153 118.6(4) . . . . ?
C136 C137 C148 C153 -62.1(4) . . . . ?
C153 C148 C149 C150 4.3(5) . . . . ?
C137 C148 C149 C150 -170.0(3) . . . . ?
C148 C149 C150 C151 -0.1(6) . . . . ?
C149 C150 C151 C152 -4.3(6) . . . . ?
C149 C150 C151 C232 172.6(4) . . . . ?
C150 C151 C152 C153 4.5(5) . . . . ?
C232 C151 C152 C153 -172.4(3) . . . . ?
C151 C152 C153 C148 -0.4(5) . . . . ?
C149 C148 C153 C152 -4.0(5) . . . . ?
C137 C148 C153 C152 170.5(3) . . . . ?
C139 C138 C154 C155 110.0(4) . . . . ?
C137 C138 C154 C155 -71.0(5) . . . . ?
C139 C138 C154 C159 -65.3(5) . . . . ?
C137 C138 C154 C159 113.8(4) . . . . ?
C159 C154 C155 C156 2.4(5) . . . . ?
C138 C154 C155 C156 -173.0(3) . . . . ?
C154 C155 C156 C157 -0.1(6) . . . . ?
C155 C156 C157 C158 -2.3(6) . . . . ?
C155 C156 C157 C236 177.4(4) . . . . ?
C156 C157 C158 C159 2.5(6) . . . . ?
C236 C157 C158 C159 -177.2(4) . . . . ?
C157 C158 C159 C154 -0.2(6) . . . . ?
C155 C154 C159 C158 -2.2(6) . . . . ?
C138 C154 C159 C158 173.3(4) . . . . ?
C138 C139 C160 C161 -57.5(5) . . . . ?
C140 C139 C160 C161 127.5(4) . . . . ?
C138 C139 C160 C165 119.8(4) . . . . ?
C140 C139 C160 C165 -55.2(5) . . . . ?
C165 C160 C161 C162 -0.8(6) . . . . ?
C139 C160 C161 C162 176.5(4) . . . . ?
C160 C161 C162 C163 -0.5(6) . . . . ?
C161 C162 C163 C164 1.6(6) . . . . ?
C161 C162 C163 C240 -179.2(4) . . . . ?
C162 C163 C164 C165 -1.4(6) . . . . ?
C240 C163 C164 C165 179.4(4) . . . . ?
C163 C164 C165 C160 0.2(6) . . . . ?
C161 C160 C165 C164 1.0(6) . . . . ?
C139 C160 C165 C164 -176.4(4) . . . . ?
C141 C140 C166 C167 151.6(4) . . . . ?
C139 C140 C166 C167 -21.5(6) . . . . ?
C141 C140 C166 C171 -16.8(5) . . . . ?
C139 C140 C166 C171 170.1(3) . . . . ?
C171 C166 C167 C168 2.1(6) . . . . ?
C140 C166 C167 C168 -166.4(4) . . . . ?
C166 C167 C168 C169 2.6(7) . . . . ?
C167 C168 C169 C170 -3.5(6) . . . . ?
C167 C168 C169 C244 174.5(4) . . . . ?
C168 C169 C170 C171 -0.2(6) . . . . ?
C244 C169 C170 C171 -178.1(4) . . . . ?
C167 C166 C171 C170 -5.6(5) . . . . ?
C140 C166 C171 C170 163.3(3) . . . . ?
C167 C166 C171 C173 178.4(3) . . . . ?
C140 C166 C171 C173 -12.7(5) . . . . ?
C169 C170 C171 C166 4.8(5) . . . . ?
C169 C170 C171 C173 -179.4(3) . . . . ?
C140 C141 C172 C173 -19.9(5) . . . . ?
C136 C141 C172 C173 165.4(3) . . . . ?
C140 C141 C172 C181 150.0(3) . . . . ?
C136 C141 C172 C181 -24.6(5) . . . . ?
C181 C172 C173 C174 -1.1(5) . . . . ?
C141 C172 C173 C174 169.0(3) . . . . ?
C181 C172 C173 C171 -179.7(3) . . . . ?
C141 C172 C173 C171 -9.5(5) . . . . ?
C166 C171 C173 C172 25.9(5) . . . . ?
C170 C171 C173 C172 -149.9(3) . . . . ?
C166 C171 C173 C174 -152.6(3) . . . . ?
C170 C171 C173 C174 31.6(5) . . . . ?
C172 C173 C174 C179 10.5(5) . . . . ?
C171 C173 C174 C179 -171.0(3) . . . . ?
C172 C173 C174 C175 -164.8(3) . . . . ?
C171 C173 C174 C175 13.7(5) . . . . ?
C179 C174 C175 C176 4.0(5) . . . . ?
C173 C174 C175 C176 179.4(4) . . . . ?
C174 C175 C176 C177 3.7(6) . . . . ?
C175 C176 C177 O3 -174.3(4) . . . . ?
C175 C176 C177 C178 -2.0(6) . . . . ?
O3 C177 C178 C179 164.9(3) . . . . ?
C176 C177 C178 C179 -7.5(5) . . . . ?
O3 C177 C178 C192 -10.9(5) . . . . ?
C176 C177 C178 C192 176.7(3) . . . . ?
C175 C174 C179 C178 -13.7(5) . . . . ?
C173 C174 C179 C178 170.8(3) . . . . ?
C175 C174 C179 C180 162.3(3) . . . . ?
C173 C174 C179 C180 -13.2(5) . . . . ?
C177 C178 C179 C174 15.5(5) . . . . ?
C192 C178 C179 C174 -168.5(3) . . . . ?
C177 C178 C179 C180 -160.4(3) . . . . ?
C192 C178 C179 C180 15.6(5) . . . . ?
C174 C179 C180 C181 6.7(5) . . . . ?
C178 C179 C180 C181 -177.4(3) . . . . ?
C174 C179 C180 C190 -169.2(3) . . . . ?
C178 C179 C180 C190 6.8(5) . . . . ?
C179 C180 C181 C172 2.8(5) . . . . ?
C190 C180 C181 C172 178.5(3) . . . . ?
C173 C172 C181 C180 -5.6(5) . . . . ?
C141 C172 C181 C180 -175.6(3) . . . . ?
C187 C182 C183 C184 21.9(5) . . . . ?
C188 C182 C183 C184 -153.5(3) . . . . ?
C187 C182 C183 C198 -150.0(3) . . . . ?
C188 C182 C183 C198 34.5(4) . . . . ?
C182 C183 C184 C185 -14.5(5) . . . . ?
C198 C183 C184 C185 156.7(3) . . . . ?
C182 C183 C184 C204 162.1(3) . . . . ?
C198 C183 C184 C204 -26.6(5) . . . . ?
C183 C184 C185 C186 -1.4(5) . . . . ?
C204 C184 C185 C186 -178.0(3) . . . . ?
C183 C184 C185 C210 176.1(3) . . . . ?
C204 C184 C185 C210 -0.5(5) . . . . ?
C184 C185 C186 C187 10.2(5) . . . . ?
C210 C185 C186 C187 -167.4(3) . . . . ?
C184 C185 C186 C216 -171.8(3) . . . . ?
C210 C185 C186 C216 10.6(4) . . . . ?
C185 C186 C187 C182 -2.8(5) . . . . ?
C216 C186 C187 C182 179.1(3) . . . . ?
C185 C186 C187 C222 -179.6(3) . . . . ?
C216 C186 C187 C222 2.4(5) . . . . ?
C183 C182 C187 C186 -13.2(5) . . . . ?
C188 C182 C187 C186 161.9(3) . . . . ?
C183 C182 C187 C222 163.5(3) . . . . ?
C188 C182 C187 C222 -21.3(5) . . . . ?
C183 C182 C188 C197 -23.0(5) . . . . ?
C187 C182 C188 C197 161.7(3) . . . . ?
C183 C182 C188 C189 147.1(3) . . . . ?
C187 C182 C188 C189 -28.1(5) . . . . ?
C197 C188 C189 C190 -5.7(5) . . . . ?
C182 C188 C189 C190 -175.9(3) . . . . ?
C188 C189 C190 C191 2.1(5) . . . . ?
C188 C189 C190 C180 177.6(3) . . . . ?
C181 C180 C190 C189 -8.9(5) . . . . ?
C179 C180 C190 C189 166.8(3) . . . . ?
C181 C180 C190 C191 166.6(3) . . . . ?
C179 C180 C190 C191 -17.7(4) . . . . ?
C189 C190 C191 C196 6.9(5) . . . . ?
C180 C190 C191 C196 -168.8(3) . . . . ?
C189 C190 C191 C192 -178.9(3) . . . . ?
C180 C190 C191 C192 5.4(4) . . . . ?
C196 C191 C192 C193 14.7(5) . . . . ?
C190 C191 C192 C193 -159.5(3) . . . . ?
C196 C191 C192 C178 -168.7(3) . . . . ?
C190 C191 C192 C178 17.2(4) . . . . ?
C177 C178 C192 C193 -35.7(5) . . . . ?
C179 C178 C192 C193 148.5(3) . . . . ?
C177 C178 C192 C191 147.8(3) . . . . ?
C179 C178 C192 C191 -28.0(4) . . . . ?
C191 C192 C193 O4 162.8(3) . . . . ?
C178 C192 C193 O4 -13.7(5) . . . . ?
C191 C192 C193 C194 -8.9(5) . . . . ?
C178 C192 C193 C194 174.6(3) . . . . ?
O4 C193 C194 C195 -171.9(3) . . . . ?
C192 C193 C194 C195 -0.4(5) . . . . ?
C193 C194 C195 C196 4.3(6) . . . . ?
C194 C195 C196 C191 1.4(5) . . . . ?
C194 C195 C196 C197 176.5(3) . . . . ?
C192 C191 C196 C195 -10.9(5) . . . . ?
C190 C191 C196 C195 163.3(3) . . . . ?
C192 C191 C196 C197 173.8(3) . . . . ?
C190 C191 C196 C197 -12.0(5) . . . . ?
C189 C188 C197 C196 0.3(5) . . . . ?
C182 C188 C197 C196 170.5(3) . . . . ?
C189 C188 C197 C199 -178.7(3) . . . . ?
C182 C188 C197 C199 -8.5(5) . . . . ?
C195 C196 C197 C188 -166.6(3) . . . . ?
C191 C196 C197 C188 8.4(5) . . . . ?
C195 C196 C197 C199 12.4(5) . . . . ?
C191 C196 C197 C199 -172.7(3) . . . . ?
C182 C183 C198 C203 150.2(3) . . . . ?
C184 C183 C198 C203 -21.2(5) . . . . ?
C182 C183 C198 C199 -15.5(5) . . . . ?
C184 C183 C198 C199 173.0(3) . . . . ?
C203 C198 C199 C200 -7.4(5) . . . . ?
C183 C198 C199 C200 159.1(3) . . . . ?
C203 C198 C199 C197 177.5(3) . . . . ?
C183 C198 C199 C197 -16.0(5) . . . . ?
C188 C197 C199 C200 -147.0(3) . . . . ?
C196 C197 C199 C200 34.0(5) . . . . ?
C188 C197 C199 C198 28.0(4) . . . . ?
C196 C197 C199 C198 -151.0(3) . . . . ?
C198 C199 C200 C201 4.7(5) . . . . ?
C197 C199 C200 C201 179.6(3) . . . . ?
C199 C200 C201 C202 1.6(5) . . . . ?
C199 C200 C201 C251 -177.4(3) . . . . ?
C200 C201 C202 C203 -5.0(6) . . . . ?
C251 C201 C202 C203 174.0(3) . . . . ?
C201 C202 C203 C198 2.1(6) . . . . ?
C199 C198 C203 C202 4.2(5) . . . . ?
C183 C198 C203 C202 -161.9(4) . . . . ?
C185 C184 C204 C205 125.0(4) . . . . ?
C183 C184 C204 C205 -51.6(4) . . . . ?
C185 C184 C204 C209 -58.5(5) . . . . ?
C183 C184 C204 C209 124.9(4) . . . . ?
C209 C204 C205 C206 -1.3(5) . . . . ?
C184 C204 C205 C206 175.3(3) . . . . ?
C204 C205 C206 C207 -1.2(6) . . . . ?
C205 C206 C207 C208 2.3(6) . . . . ?
C205 C206 C207 C255 -178.2(4) . . . . ?
C206 C207 C208 C209 -1.0(6) . . . . ?
C255 C207 C208 C209 179.5(3) . . . . ?
C207 C208 C209 C204 -1.5(6) . . . . ?
C205 C204 C209 C208 2.6(5) . . . . ?
C184 C204 C209 C208 -173.9(3) . . . . ?
C184 C185 C210 C211 -66.4(4) . . . . ?
C186 C185 C210 C211 111.1(4) . . . . ?
C184 C185 C210 C215 120.4(4) . . . . ?
C186 C185 C210 C215 -62.0(4) . . . . ?
C215 C210 C211 C212 4.2(5) . . . . ?
C185 C210 C211 C212 -169.1(3) . . . . ?
C210 C211 C212 C213 -0.8(6) . . . . ?
C211 C212 C213 C214 -2.6(6) . . . . ?
C211 C212 C213 C259 174.3(4) . . . . ?
C212 C213 C214 C215 2.6(5) . . . . ?
C259 C213 C214 C215 -174.3(3) . . . . ?
C213 C214 C215 C210 0.9(6) . . . . ?
C211 C210 C215 C214 -4.3(5) . . . . ?
C185 C210 C215 C214 169.0(3) . . . . ?
C187 C186 C216 C217 110.0(4) . . . . ?
C185 C186 C216 C217 -68.0(4) . . . . ?
C187 C186 C216 C221 -69.1(4) . . . . ?
C185 C186 C216 C221 112.9(4) . . . . ?
C221 C216 C217 C218 0.8(5) . . . . ?
C186 C216 C217 C218 -178.3(3) . . . . ?
C216 C217 C218 C219 -1.1(6) . . . . ?
C217 C218 C219 C220 0.9(6) . . . . ?
C217 C218 C219 C263 -178.4(4) . . . . ?
C218 C219 C220 C221 -0.5(7) . . . . ?
C263 C219 C220 C221 178.9(4) . . . . ?
C219 C220 C221 C216 0.2(7) . . . . ?
C217 C216 C221 C220 -0.3(6) . . . . ?
C186 C216 C221 C220 178.8(4) . . . . ?
C186 C187 C222 C227 129.4(4) . . . . ?
C182 C187 C222 C227 -47.3(6) . . . . ?
C186 C187 C222 C223 -56.4(5) . . . . ?
C182 C187 C222 C223 126.9(4) . . . . ?
C227 C222 C223 C224 8.7(7) . . . . ?
C187 C222 C223 C224 -165.7(4) . . . . ?
C222 C223 C224 C225 -3.2(8) . . . . ?
C223 C224 C225 C226 -2.3(8) . . . . ?
C223 C224 C225 C267 174.1(5) . . . . ?
C224 C225 C226 C227 2.2(9) . . . . ?
C267 C225 C226 C227 -174.3(5) . . . . ?
C223 C222 C227 C226 -8.2(7) . . . . ?
C187 C222 C227 C226 166.3(4) . . . . ?
C225 C226 C227 C222 3.3(8) . . . . ?
C144 C145 C228 C31D 27.4(8) . . . . ?
C146 C145 C228 C31D -156.1(7) . . . . ?
C144 C145 C228 C230 -58.2(7) . . . . ?
C146 C145 C228 C230 118.4(7) . . . . ?
C144 C145 C228 C29D 156.0(7) . . . . ?
C146 C145 C228 C29D -27.4(9) . . . . ?
C144 C145 C228 C229 175.4(7) . . . . ?
C146 C145 C228 C229 -8.1(8) . . . . ?
C144 C145 C228 C231 57.9(6) . . . . ?
C146 C145 C228 C231 -125.5(6) . . . . ?
C144 C145 C228 C30D -88.4(6) . . . . ?
C146 C145 C228 C30D 88.2(6) . . . . ?
C150 C151 C232 C35D 144.7(7) . . . . ?
C152 C151 C232 C35D -38.5(8) . . . . ?
C150 C151 C232 C234 13.5(8) . . . . ?
C152 C151 C232 C234 -169.8(7) . . . . ?
C150 C151 C232 C233 -110.5(6) . . . . ?
C152 C151 C232 C233 66.2(6) . . . . ?
C150 C151 C232 C34D 21.6(8) . . . . ?
C152 C151 C232 C34D -161.7(7) . . . . ?
C150 C151 C232 C33D -93.5(6) . . . . ?
C152 C151 C232 C33D 83.3(6) . . . . ?
C150 C151 C232 C235 132.6(7) . . . . ?
C152 C151 C232 C235 -50.6(7) . . . . ?
C156 C157 C236 C238 9.3(11) . . . . ?
C158 C157 C236 C238 -171.0(11) . . . . ?
C156 C157 C236 C239 -111.9(11) . . . . ?
C158 C157 C236 C239 67.8(11) . . . . ?
C156 C157 C236 C39D -123.8(10) . . . . ?
C158 C157 C236 C39D 55.9(11) . . . . ?
C156 C157 C236 C37D 114.0(10) . . . . ?
C158 C157 C236 C37D -66.4(10) . . . . ?
C156 C157 C236 C38D -5.2(12) . . . . ?
C158 C157 C236 C38D 174.4(11) . . . . ?
C156 C157 C236 C237 126.9(10) . . . . ?
C158 C157 C236 C237 -53.4(10) . . . . ?
C164 C163 C240 C242 128.4(10) . . . . ?
C162 C163 C240 C242 -50.7(10) . . . . ?
C164 C163 C240 C43D -10.8(10) . . . . ?
C162 C163 C240 C43D 170.1(9) . . . . ?
C164 C163 C240 C41D -136.1(8) . . . . ?
C162 C163 C240 C41D 44.8(8) . . . . ?
C164 C163 C240 C243 2.8(10) . . . . ?
C162 C163 C240 C243 -176.4(9) . . . . ?
C164 C163 C240 C42D 108.4(8) . . . . ?
C162 C163 C240 C42D -70.7(8) . . . . ?
C164 C163 C240 C241 -112.3(7) . . . . ?
C162 C163 C240 C241 68.5(7) . . . . ?
C170 C169 C244 C247 5.2(11) . . . . ?
C168 C169 C244 C247 -172.7(11) . . . . ?
C170 C169 C244 C47D 1.8(8) . . . . ?
C168 C169 C244 C47D -176.1(6) . . . . ?
C170 C169 C244 C46D -122.0(10) . . . . ?
C168 C169 C244 C46D 60.1(10) . . . . ?
C170 C169 C244 C246 -118.3(5) . . . . ?
C168 C169 C244 C246 63.8(6) . . . . ?
C170 C169 C244 C45D 120.7(7) . . . . ?
C168 C169 C244 C45D -57.2(7) . . . . ?
C170 C169 C244 C245 124.3(11) . . . . ?
C168 C169 C244 C245 -53.6(11) . . . . ?
O3 C248 C249 C250 -44.8(13) . . . . ?
O3 C48D C49D C50D 72.2(11) . . . . ?
C248 C249 C250 O4 85.0(9) . . . . ?
C48D C49D C50D O4 -28.8(16) . . . . ?
C200 C201 C251 C52D 5.9(9) . . . . ?
C202 C201 C251 C52D -173.1(8) . . . . ?
C200 C201 C251 C53D -116.3(7) . . . . ?
C202 C201 C251 C53D 64.7(7) . . . . ?
C200 C201 C251 C252 23.1(9) . . . . ?
C202 C201 C251 C252 -155.9(9) . . . . ?
C200 C201 C251 C254 143.5(9) . . . . ?
C202 C201 C251 C254 -35.5(9) . . . . ?
C200 C201 C251 C253 -97.9(10) . . . . ?
C202 C201 C251 C253 83.1(10) . . . . ?
C200 C201 C251 C54D 124.0(7) . . . . ?
C202 C201 C251 C54D -55.0(7) . . . . ?
C206 C207 C255 C258 -108.6(7) . . . . ?
C208 C207 C255 C258 70.9(7) . . . . ?
C206 C207 C255 C57D 121.5(7) . . . . ?
C208 C207 C255 C57D -59.1(7) . . . . ?
C206 C207 C255 C256 15.2(7) . . . . ?
C208 C207 C255 C256 -165.4(5) . . . . ?
C206 C207 C255 C56D -3.3(7) . . . . ?
C208 C207 C255 C56D 176.2(5) . . . . ?
C206 C207 C255 C58D -118.8(7) . . . . ?
C208 C207 C255 C58D 60.7(7) . . . . ?
C206 C207 C255 C257 132.5(6) . . . . ?
C208 C207 C255 C257 -48.1(7) . . . . ?
C214 C213 C259 C260 -149.3(9) . . . . ?
C212 C213 C259 C260 33.9(9) . . . . ?
C214 C213 C259 C262 85.0(9) . . . . ?
C212 C213 C259 C262 -91.8(9) . . . . ?
C214 C213 C259 C61D -11.5(10) . . . . ?
C212 C213 C259 C61D 171.7(10) . . . . ?
C214 C213 C259 C60D -133.0(7) . . . . ?
C212 C213 C259 C60D 50.2(8) . . . . ?
C214 C213 C259 C62D 108.9(8) . . . . ?
C212 C213 C259 C62D -67.9(8) . . . . ?
C214 C213 C259 C261 -29.5(9) . . . . ?
C212 C213 C259 C261 153.7(8) . . . . ?
C220 C219 C263 C266 47.8(7) . . . . ?
C218 C219 C263 C266 -132.8(6) . . . . ?
C220 C219 C263 C265 -179.3(10) . . . . ?
C218 C219 C263 C265 0.1(11) . . . . ?
C220 C219 C263 C64D -49.0(8) . . . . ?
C218 C219 C263 C64D 130.4(7) . . . . ?
C220 C219 C263 C65D -174.5(10) . . . . ?
C218 C219 C263 C65D 4.9(11) . . . . ?
C220 C219 C263 C66D 71.0(7) . . . . ?
C218 C219 C263 C66D -109.7(6) . . . . ?
C220 C219 C263 C264 -62.6(7) . . . . ?
C218 C219 C263 C264 116.8(7) . . . . ?
C224 C225 C267 C68D 134.0(8) . . . . ?
C226 C225 C267 C68D -49.7(9) . . . . ?
C224 C225 C267 C269 -1.2(10) . . . . ?
C226 C225 C267 C269 175.1(8) . . . . ?
C224 C225 C267 C270 -125.0(7) . . . . ?
C226 C225 C267 C270 51.3(8) . . . . ?
C224 C225 C267 C69D 12.4(10) . . . . ?
C226 C225 C267 C69D -171.3(8) . . . . ?
C224 C225 C267 C268 115.6(8) . . . . ?
C226 C225 C267 C268 -68.1(8) . . . . ?
C224 C225 C267 C70D -104.9(7) . . . . ?
C226 C225 C267 C70D 71.4(8) . . . . ?
C114 C113 O1 C42 -126.8(11) . . . . ?
C41 C42 O1 C113 -45.0(14) . . . . ?
C43 C42 O1 C113 144.3(14) . . . . ?
C41 C42 O1 C13B -57.1(12) . . . . ?
C43 C42 O1 C13B 132.2(11) . . . . ?
C14B C13B O1 C42 -87(2) . . . . ?
C57 C58 O2 C115 136.3(18) . . . . ?
C59 C58 O2 C115 -52.6(19) . . . . ?
C57 C58 O2 C15B 127.5(18) . . . . ?
C59 C58 O2 C15B -61.5(18) . . . . ?
C114 C115 O2 C58 -83(3) . . . . ?
C14B C15B O2 C58 -132.9(15) . . . . ?
C249 C248 O3 C177 -85.2(11) . . . . ?
C178 C177 O3 C248 140.5(8) . . . . ?
C176 C177 O3 C248 -47.1(9) . . . . ?
C178 C177 O3 C48D 125.3(6) . . . . ?
C176 C177 O3 C48D -62.3(7) . . . . ?
C49D C48D O3 C177 -137.2(7) . . . . ?
C49D C50D O4 C193 -94.6(13) . . . . ?
C192 C193 O4 C50D 138.3(9) . . . . ?
C194 C193 O4 C50D -50.0(10) . . . . ?
C192 C193 O4 C250 127.1(8) . . . . ?
C194 C193 O4 C250 -61.3(8) . . . . ?
C249 C250 O4 C193 -141.4(7) . . . . ?
