#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062828.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_7062828
loop_
_publ_author_name
'Zhao, Peng'
'Xin, Ben-Song'
'He, Feng-Ming'
'Ye, Li'
'Ma, Zhen-Tao'
'Hao, Jin-Le'
'Shi, Rui'
'He, Xia-Hong'
'Yao, Guo-Dong'
'Lin, Bin'
'Huang, Xiao-Xiao'
'Song, Shao-Jiang'
_publ_section_title
;
 Nine undescribed sesquiterpenoids from the aerial parts of Daphne
 penicillata: cyclooxygenase-2 inhibition, molecular docking, and
 molecular dynamics studies
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20890
_journal_page_last               20899
_journal_paper_doi               10.1039/D3NJ04013E
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_sum            'C15 H27 O2.5'
_chemical_formula_weight         247.28
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2022-09-12 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                117.896(3)
_cell_angle_beta                 98.197(3)
_cell_angle_gamma                98.285(2)
_cell_formula_units_Z            12
_cell_length_a                   9.9599(5)
_cell_length_b                   23.1869(11)
_cell_length_c                   23.1916(16)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    153.(2)
_cell_measurement_theta_max      78.4729
_cell_measurement_theta_min      2.2205
_cell_volume                     4547.1(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49254
_diffrn_reflns_theta_full        79.48
_diffrn_reflns_theta_max         79.48
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1643
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.279
_refine_ls_abs_structure_details
;

Flack x determined using 6372 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.16(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2067
_refine_ls_number_reflns         30623
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0583
_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)+(0.0717P)²+0.2754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                22677
_reflns_number_total             30623
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04013e3.cif
_cod_data_source_block           LZY9_20211201
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062825--7062828.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C180 H323 O30'
_cod_original_formula_weight         2967.36
_cod_original_formula_units_Z            1
_cod_database_code               7062828
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O00H 0.2612(4) 0.44933(16) 0.3924(2) 0.0410(7) Uani d . . . 1 . .
O O00L 0.7028(4) 0.60745(17) 0.55848(19) 0.0407(7) Uani d . . . 1 . .
O O00M 0.8766(4) 0.55360(17) 0.60938(19) 0.0405(7) Uani d . . . 1 . .
O O00P 0.9777(4) 0.44126(16) 0.55059(18) 0.0409(7) Uani d . . . 1 . .
O O00Q 0.4890(4) 0.55369(18) 0.4461(2) 0.0419(7) Uani d . . . 1 . .
O O00T 1.1011(4) 0.39052(17) 0.4458(2) 0.0417(7) Uani d . . . 1 . .
O O1 0.8583(4) 0.30763(18) 0.5069(2) 0.0440(8) Uani d . . . 1 . .
O O2 0.9058(3) 0.38507(14) 0.64511(17) 0.0350(6) Uani d . . . 1 . .
O O3 0.2171(4) 0.33789(17) 0.52005(18) 0.0401(7) Uani d . . . 1 . .
O O4 0.2178(3) 0.24091(15) 0.38509(16) 0.0322(6) Uani d . . . 1 . .
O O5 0.8139(4) 0.50481(16) 0.69266(19) 0.0423(7) Uani d . . . 1 . .
O O6 0.8708(3) 0.64503(14) 0.75957(16) 0.0329(6) Uani d . . . 1 . .
O O7 0.3264(4) 0.32833(16) 0.34782(19) 0.0412(7) Uani d . . . 1 . .
O O8 0.3685(3) 0.35252(15) 0.23788(17) 0.0332(6) Uani d . . . 1 . .
O O9 0.8125(3) 0.65203(18) 0.48200(19) 0.0407(7) Uani d . . . 1 . .
O O10 0.9644(3) 0.76179(16) 0.61620(16) 0.0329(6) Uani d . . . 1 . .
O O11 0.5306(3) 0.47943(16) 0.31914(19) 0.0407(7) Uani d . . . 1 . .
O O12 0.6664(3) 0.61462(15) 0.35716(19) 0.0324(6) Uani d . . . 1 . .
O O13 1.1644(4) 0.51765(17) 0.6717(2) 0.0404(7) Uani d . . . 1 . .
O O14 1.1818(3) 0.38341(14) 0.64727(16) 0.0345(6) Uani d . . . 1 . .
O O15 1.0448(3) 0.68046(17) 0.66179(19) 0.0405(7) Uani d . . . 1 . .
O O16 1.1428(3) 0.64206(14) 0.75849(17) 0.0316(6) Uani d . . . 1 . .
O O17 0.7172(4) 0.69764(18) 0.6925(2) 0.0441(7) Uani d . . . 1 . .
O O18 0.6867(3) 0.75805(15) 0.61446(16) 0.0355(6) Uani d . . . 1 . .
O O19 0.1854(4) 0.49285(16) 0.3022(2) 0.0436(7) Uani d . . . 1 . .
O O20 0.0948(3) 0.35449(15) 0.24147(17) 0.0344(6) Uani d . . . 1 . .
O O21 0.4756(4) 0.68618(17) 0.49498(18) 0.0424(7) Uani d . . . 1 . .
O O22 0.3917(3) 0.61281(14) 0.35469(17) 0.0332(6) Uani d . . . 1 . .
O O23 -0.0453(4) 0.30696(17) 0.31349(19) 0.0422(7) Uani d . . . 1 . .
O O24 -0.0553(3) 0.24013(14) 0.38720(16) 0.0333(6) Uani d . . . 1 . .
C C1 0.7616(8) 0.4271(3) 0.9433(3) 0.0630(15) Uani d . . . 1 . .
H H18 0.787002 0.474116 0.954232 0.095 Uiso calc U . R 1 . .
H H19 0.831888 0.419147 0.971164 0.095 Uiso calc U . R 1 . .
H H1 0.670022 0.417646 0.9522 0.095 Uiso calc U . R 1 . .
C C2 0.7553(6) 0.3813(3) 0.8697(3) 0.0496(11) Uani d . . . 1 . .
C C3 0.7925(6) 0.4082(3) 0.8333(3) 0.0503(12) Uani d . . . 1 . .
H H20 0.82687 0.455707 0.858111 0.06 Uiso calc U . R 1 . .
C C4 0.7900(7) 0.3769(2) 0.7597(3) 0.0491(12) Uani d . . . 1 . .
H H22 0.850738 0.409977 0.753051 0.059 Uiso calc U . R 1 . .
H H21 0.693532 0.368795 0.734744 0.059 Uiso calc U . R 1 . .
C C5 0.8364(5) 0.3110(2) 0.7281(3) 0.0394(9) Uani d . . . 1 . .
H H23 0.926761 0.320215 0.75959 0.047 Uiso calc U . R 1 . .
C C6 0.8729(5) 0.2855(2) 0.6576(3) 0.0397(10) Uani d . . . 1 . .
H H24 0.97723 0.294684 0.667432 0.048 Uiso calc U . R 1 . .
C C7 0.8325(4) 0.3158(2) 0.6128(2) 0.0344(9) Uani d . . . 1 . .
C C8 0.8793(5) 0.2766(2) 0.5471(3) 0.0399(10) Uani d . . . 1 . .
H H3 0.979226 0.276872 0.557825 0.048 Uiso calc U . R 1 . .
H H2 0.824229 0.22936 0.522026 0.048 Uiso calc U . R 1 . .
C C9 0.6797(5) 0.3143(3) 0.5951(3) 0.0443(10) Uani d . . . 1 . .
H H5 0.651057 0.342471 0.636038 0.066 Uiso calc U . R 1 . .
H H4 0.623918 0.26795 0.573852 0.066 Uiso calc U . R 1 . .
H H6 0.664822 0.331458 0.563867 0.066 Uiso calc U . R 1 . .
C C10 0.6995(8) 0.3081(3) 0.8460(3) 0.0620(15) Uani d . . . 1 . .
H H17 0.597831 0.296635 0.826462 0.074 Uiso calc U . R 1 . .
H H7 0.710943 0.302559 0.886119 0.074 Uiso calc U . R 1 . .
C C11 0.7621(8) 0.2564(3) 0.7949(3) 0.0591(15) Uani d . . . 1 . .
H H8 0.863631 0.267334 0.814463 0.071 Uiso calc U . R 1 . .
H H9 0.721048 0.211814 0.788697 0.071 Uiso calc U . R 1 . .
C C12 0.7426(6) 0.2506(2) 0.7259(3) 0.0462(11) Uani d . . . 1 . .
C C13 0.8046(8) 0.1932(3) 0.6789(4) 0.0607(15) Uani d . . . 1 . .
H H10 0.895908 0.194145 0.703071 0.073 Uiso calc U . R 1 . .
H H13 0.740295 0.14878 0.661294 0.073 Uiso calc U . R 1 . .
C C14 0.8215(7) 0.2076(2) 0.6220(3) 0.0532(13) Uani d . . . 1 . .
H H12 0.731277 0.191601 0.588687 0.064 Uiso calc U . R 1 . .
H H11 0.890933 0.185441 0.598985 0.064 Uiso calc U . R 1 . .
C C15 0.5884(6) 0.2384(3) 0.6950(3) 0.0603(15) Uani d . . . 1 . .
H H14 0.535328 0.198367 0.693196 0.09 Uiso calc U . R 1 . .
H H15 0.577263 0.231604 0.649394 0.09 Uiso calc U . R 1 . .
H H16 0.553607 0.27747 0.72252 0.09 Uiso calc U . R 1 . .
C C16 0.3386(5) 0.3173(2) 0.5009(3) 0.0390(9) Uani d . . . 1 . .
H H47 0.402067 0.320963 0.540085 0.047 Uiso calc U . R 1 . .
H H48 0.387866 0.348355 0.488306 0.047 Uiso calc U . R 1 . .
C C17 0.3076(4) 0.2446(2) 0.4416(2) 0.0335(8) Uani d . . . 1 . .
C C18 0.2202(4) 0.1965(2) 0.4584(2) 0.0355(9) Uani d . . . 1 . .
H H46 0.130414 0.210801 0.462826 0.043 Uiso calc U . R 1 . .
C C19 0.1754(5) 0.1178(2) 0.4066(3) 0.0387(9) Uani d . . . 1 . .
H H29 0.071038 0.105545 0.396851 0.046 Uiso calc U . R 1 . .
C C20 0.2097(5) 0.0906(2) 0.3378(3) 0.0422(10) Uani d . . . 1 . .
H H45 0.192336 0.121048 0.320182 0.051 Uiso calc U . R 1 . .
H H30 0.310555 0.091428 0.343564 0.051 Uiso calc U . R 1 . .
C C21 0.1270(6) 0.0197(3) 0.2859(3) 0.0508(12) Uani d . . . 1 . .
H H44 0.097071 0.013222 0.242077 0.061 Uiso calc U . R 1 . .
C C22 0.0889(7) -0.0349(3) 0.2907(4) 0.0637(17) Uani d . . . 1 . .
C C23 0.0109(9) -0.1000(3) 0.2283(6) 0.092(3) Uani d . . . 1 . .
H H42 -0.013326 -0.091642 0.190876 0.137 Uiso calc U . R 1 . .
H H43 -0.07468 -0.118471 0.236355 0.137 Uiso calc U . R 1 . .
H H25 0.07009 -0.13217 0.21715 0.137 Uiso calc U . R 1 . .
C C24 0.4459(4) 0.2299(2) 0.4258(2) 0.0364(9) Uani d . . . 1 . .
H H27 0.428541 0.191317 0.380417 0.055 Uiso calc U . R 1 . .
H H26 0.494277 0.219518 0.458425 0.055 Uiso calc U . R 1 . .
H H28 0.504186 0.269292 0.428473 0.055 Uiso calc U . R 1 . .
C C25 0.1238(15) -0.0411(4) 0.3526(6) 0.108(4) Uani d . . . 1 . .
H H41 0.218085 -0.049979 0.355991 0.13 Uiso calc U . R 1 . .
H H31 0.057518 -0.081696 0.344821 0.13 Uiso calc U . R 1 . .
C C26 0.1227(11) 0.0168(4) 0.4215(5) 0.085(2) Uani d . . . 1 . .
H H40 0.02715 0.024288 0.419551 0.101 Uiso calc U . R 1 . .
H H39 0.142061 0.002288 0.455104 0.101 Uiso calc U . R 1 . .
C C27 0.2252(7) 0.0839(3) 0.4468(4) 0.0564(14) Uani d . . . 1 . .
C C28 0.3768(9) 0.0767(5) 0.4468(5) 0.080(2) Uani d . . . 1 . .
H H33 0.438575 0.120551 0.461875 0.12 Uiso calc U . R 1 . .
H H32 0.381655 0.04478 0.401165 0.12 Uiso calc U . R 1 . .
H H34 0.406432 0.060132 0.47721 0.12 Uiso calc U . R 1 . .
C C29 0.2207(6) 0.1349(3) 0.5184(3) 0.0541(13) Uani d . . . 1 . .
H H35 0.123484 0.131304 0.52369 0.065 Uiso calc U . R 1 . .
H H38 0.277369 0.127435 0.551881 0.065 Uiso calc U . R 1 . .
C C30 0.2822(6) 0.2039(3) 0.5271(3) 0.0488(11) Uani d . . . 1 . .
H H36 0.385584 0.213874 0.536984 0.059 Uiso calc U . R 1 . .
H H37 0.253307 0.240026 0.563748 0.059 Uiso calc U . R 1 . .
C C31 0.8576(9) 0.9461(3) 1.0284(4) 0.0693(19) Uani d . . . 1 . .
H H65 0.884979 0.961399 0.997869 0.104 Uiso calc U . R 1 . .
H H49 0.933407 0.965815 1.068941 0.104 Uiso calc U . R 1 . .
H H64 0.773068 0.960371 1.040723 0.104 Uiso calc U . R 1 . .
C C32 0.8288(6) 0.8703(2) 0.9937(3) 0.0482(11) Uani d . . . 1 . .
C C33 0.8374(6) 0.8357(2) 0.9305(3) 0.0446(11) Uani d . . . 1 . .
H H52 0.865511 0.862269 0.91121 0.054 Uiso calc U . R 1 . .
C C34 0.8095(6) 0.7604(2) 0.8841(3) 0.0417(10) Uani d . . . 1 . .
H H66 0.847229 0.752226 0.844417 0.05 Uiso calc U . R 1 . .
H H67 0.707177 0.741541 0.868005 0.05 Uiso calc U . R 1 . .
C C35 0.8721(4) 0.7228(2) 0.9157(2) 0.0335(8) Uani d . . . 1 . .
H H68 0.968858 0.751158 0.940862 0.04 Uiso calc U . R 1 . .
C C36 0.8938(4) 0.6504(2) 0.8685(2) 0.0342(8) Uani d . . . 1 . .
H H69 0.99642 0.65724 0.871224 0.041 Uiso calc U . R 1 . .
C C37 0.8234(4) 0.6102(2) 0.7928(2) 0.0331(8) Uani d . . . 1 . .
C C38 0.8673(5) 0.5427(2) 0.7639(3) 0.0374(9) Uani d . . . 1 . .
H H50 0.970499 0.551415 0.774882 0.045 Uiso calc U . R 1 . .
H H51 0.830595 0.516702 0.784467 0.045 Uiso calc U . R 1 . .
C C39 0.7841(7) 0.8419(3) 1.0365(3) 0.0561(13) Uani d . . . 1 . .
H H62 0.681115 0.82519 1.022115 0.067 Uiso calc U . R 1 . .
H H63 0.806968 0.879299 1.083566 0.067 Uiso calc U . R 1 . .
C C40 0.8468(6) 0.7854(3) 1.0359(3) 0.0478(11) Uani d . . . 1 . .
H H53 0.820895 0.777483 1.071687 0.057 Uiso calc U . R 1 . .
H H54 0.949895 0.801225 1.047867 0.057 Uiso calc U . R 1 . .
C C41 0.8045(5) 0.7176(2) 0.9698(3) 0.0391(9) Uani d . . . 1 . .
C C42 0.8696(6) 0.6660(3) 0.9784(3) 0.0439(10) Uani d . . . 1 . .
H H58 0.815592 0.646906 1.000743 0.053 Uiso calc U . R 1 . .
H H55 0.967213 0.68659 1.005619 0.053 Uiso calc U . R 1 . .
C C43 0.8648(6) 0.6116(2) 0.9068(3) 0.0424(10) Uani d . . . 1 . .
H H57 0.771955 0.579549 0.88553 0.051 Uiso calc U . R 1 . .
H H56 0.937015 0.586511 0.90709 0.051 Uiso calc U . R 1 . .
C C44 0.6457(6) 0.6924(3) 0.9467(3) 0.0526(12) Uani d . . . 1 . .
H H59 0.620717 0.646991 0.907474 0.079 Uiso calc U . R 1 . .
H H60 0.605901 0.722607 0.934536 0.079 Uiso calc U . R 1 . .
H H61 0.608421 0.69131 0.983149 0.079 Uiso calc U . R 1 . .
C C45 0.6640(4) 0.5970(2) 0.7748(3) 0.0382(9) Uani d . . . 1 . .
H H71 0.637087 0.639859 0.789678 0.057 Uiso calc U . R 1 . .
H H72 0.624176 0.574152 0.797065 0.057 Uiso calc U . R 1 . .
H H70 0.628709 0.568591 0.725972 0.057 Uiso calc U . R 1 . .
C C46 0.5670(5) 0.3012(2) 0.2306(3) 0.0370(9) Uani d . . . 1 . .
H H77 0.564953 0.307302 0.191452 0.056 Uiso calc U . R 1 . .
H H78 0.586989 0.257676 0.220115 0.056 Uiso calc U . R 1 . .
H H73 0.640004 0.337306 0.268808 0.056 Uiso calc U . R 1 . .
C C47 0.4245(4) 0.3035(2) 0.2486(2) 0.0327(8) Uani d . . . 1 . .
C C48 0.3089(4) 0.2379(2) 0.2081(2) 0.0325(8) Uani d . . . 1 . .
H H96 0.222547 0.250507 0.222445 0.039 Uiso calc U . R 1 . .
C C49 0.2660(5) 0.2001(2) 0.1290(2) 0.0359(9) Uani d . . . 1 . .
H H81 0.165131 0.199601 0.117133 0.043 Uiso calc U . R 1 . .
C C50 0.3378(6) 0.2297(2) 0.0915(3) 0.0443(10) Uani d . . . 1 . .
H H89 0.339868 0.278247 0.113366 0.053 Uiso calc U . R 1 . .
H H90 0.435881 0.225767 0.096794 0.053 Uiso calc U . R 1 . .
C C51 0.2727(8) 0.1984(3) 0.0177(3) 0.0602(15) Uani d . . . 1 . .
H H88 0.280795 0.229354 0.001597 0.072 Uiso calc U . R 1 . .
C C52 0.2058(9) 0.1358(3) -0.0296(4) 0.0692(18) Uani d . . . 1 . .
C C53 0.1596(15) 0.1201(5) -0.1007(5) 0.111(4) Uani d . . . 1 . .
H H86 0.201527 0.15846 -0.104909 0.166 Uiso calc U . R 1 . .
H H87 0.05754 0.111351 -0.113162 0.166 Uiso calc U . R 1 . .
H H74 0.189545 0.08031 -0.130509 0.166 Uiso calc U . R 1 . .
C C54 0.4498(5) 0.3260(2) 0.3237(3) 0.0367(9) Uani d . . . 1 . .
H H76 0.496536 0.294858 0.332072 0.044 Uiso calc U . R 1 . .
H H75 0.514223 0.371303 0.349569 0.044 Uiso calc U . R 1 . .
C C55 0.3293(5) 0.1830(2) 0.2256(3) 0.0406(10) Uani d . . . 1 . .
H H95 0.42885 0.181556 0.23315 0.049 Uiso calc U . R 1 . .
H H79 0.296466 0.190754 0.266428 0.049 Uiso calc U . R 1 . .
C C56 0.2403(5) 0.1178(2) 0.1640(3) 0.0455(11) Uani d . . . 1 . .
H H94 0.268982 0.078119 0.16265 0.055 Uiso calc U . R 1 . .
H H80 0.139921 0.113066 0.163968 0.055 Uiso calc U . R 1 . .
C C57 0.2689(5) 0.1255(2) 0.1051(3) 0.0424(10) Uani d . . . 1 . .
C C58 0.1780(10) 0.0732(3) -0.0245(4) 0.074(2) Uani d . . . 1 . .
H H83 0.257945 0.052381 -0.034613 0.089 Uiso calc U . R 1 . .
H H82 0.094746 0.041551 -0.060674 0.089 Uiso calc U . R 1 . .
C C59 0.1539(7) 0.0776(3) 0.0409(3) 0.0600(15) Uani d . . . 1 . .
H H85 0.140853 0.031873 0.035208 0.072 Uiso calc U . R 1 . .
H H84 0.065447 0.091468 0.047816 0.072 Uiso calc U . R 1 . .
C C60 0.4130(6) 0.1115(3) 0.0943(3) 0.0549(14) Uani d . . . 1 . .
H H91 0.484927 0.141698 0.13589 0.082 Uiso calc U . R 1 . .
H H92 0.434384 0.119078 0.058123 0.082 Uiso calc U . R 1 . .
H H93 0.410957 0.064705 0.082095 0.082 Uiso calc U . R 1 . .
C C61 1.1697(4) 0.7691(2) 0.5723(2) 0.0363(9) Uani d . . . 1 . .
H H118 1.206739 0.807424 0.617966 0.054 Uiso calc U . R 1 . .
H H119 1.200875 0.780888 0.540127 0.054 Uiso calc U . R 1 . .
H H97 1.20389 0.730354 0.569003 0.054 Uiso calc U . R 1 . .
C C62 1.0093(4) 0.7513(2) 0.5564(2) 0.0336(8) Uani d . . . 1 . .
C C63 0.9349(4) 0.7917(2) 0.5315(2) 0.0322(8) Uani d . . . 1 . .
H H117 0.834218 0.777543 0.530135 0.039 Uiso calc U . R 1 . .
C C64 0.9723(5) 0.8714(2) 0.5732(2) 0.0378(9) Uani d . . . 1 . .
H H110 0.883554 0.883426 0.584795 0.045 Uiso calc U . R 1 . .
C C65 1.0810(6) 0.9080(2) 0.6395(3) 0.0451(10) Uani d . . . 1 . .
H H109 1.173672 0.902785 0.630079 0.054 Uiso calc U . R 1 . .
H H108 1.06118 0.885768 0.665912 0.054 Uiso calc U . R 1 . .
C C66 1.0897(8) 0.9825(3) 0.6827(3) 0.0600(15) Uani d . . . 1 . .
H H107 1.113201 0.998471 0.729629 0.072 Uiso calc U . R 1 . .
C C67 1.0707(9) 1.0290(3) 0.6671(4) 0.0656(17) Uani d . . . 1 . .
C C68 1.0970(17) 1.1012(4) 0.7227(5) 0.120(5) Uani d . . . 1 . .
H H106 1.007447 1.113236 0.72837 0.18 Uiso calc U . R 1 . .
H H105 1.152185 1.130942 0.710939 0.18 Uiso calc U . R 1 . .
H H98 1.148314 1.106306 0.76477 0.18 Uiso calc U . R 1 . .
C C69 0.9597(5) 0.6758(2) 0.5036(2) 0.0388(9) Uani d . . . 1 . .
H H120 0.998202 0.667478 0.464105 0.047 Uiso calc U . R 1 . .
H H99 0.997893 0.649771 0.522948 0.047 Uiso calc U . R 1 . .
C C70 0.9370(5) 0.7744(2) 0.4587(3) 0.0397(9) Uani d . . . 1 . .
H H116 1.028856 0.766854 0.449499 0.048 Uiso calc U . R 1 . .
H H100 0.863233 0.733619 0.425853 0.048 Uiso calc U . R 1 . .
C C71 0.9100(5) 0.8351(3) 0.4553(3) 0.0439(10) Uani d . . . 1 . .
H H114 0.809583 0.835066 0.450774 0.053 Uiso calc U . R 1 . .
H H115 0.939572 0.836452 0.416896 0.053 Uiso calc U . R 1 . .
C C72 0.9978(5) 0.8946(3) 0.5218(3) 0.0436(10) Uani d . . . 1 . .
C C73 1.1515(6) 0.9055(3) 0.5187(3) 0.0540(13) Uani d . . . 1 . .
H H102 1.18285 0.86437 0.508792 0.081 Uiso calc U . R 1 . .
H H103 1.208594 0.942602 0.562063 0.081 Uiso calc U . R 1 . .
H H101 1.161441 0.916484 0.483316 0.081 Uiso calc U . R 1 . .
C C74 0.9471(8) 0.9587(3) 0.5382(3) 0.0591(14) Uani d . . . 1 . .
H H112 0.939293 0.96449 0.498325 0.071 Uiso calc U . R 1 . .
H H113 0.8519 0.951777 0.545524 0.071 Uiso calc U . R 1 . .
C C75 1.0363(11) 1.0238(3) 0.5987(4) 0.078(2) Uani d . . . 1 . .
H H111 1.126042 1.03397 0.587741 0.094 Uiso calc U . R 1 . .
H H104 0.989028 1.059933 0.603393 0.094 Uiso calc U . R 1 . .
C C76 0.8546(4) 0.5740(2) 0.3058(2) 0.0363(9) Uani d . . . 1 . .
H H124 0.880801 0.618046 0.309139 0.054 Uiso calc U . R 1 . .
H H125 0.872298 0.539526 0.264433 0.054 Uiso calc U . R 1 . .
H H121 0.910305 0.574786 0.344675 0.054 Uiso calc U . R 1 . .
C C77 0.6992(4) 0.5578(2) 0.3043(2) 0.0331(8) Uani d . . . 1 . .
C C78 0.5958(4) 0.5416(2) 0.2399(2) 0.0355(9) Uani d . . . 1 . .
H H126 0.501453 0.537052 0.249631 0.043 Uiso calc U . R 1 . .
C C79 0.6031(5) 0.5930(2) 0.2131(3) 0.0388(9) Uani d . . . 1 . .
H H143 0.508663 0.602945 0.210862 0.047 Uiso calc U . R 1 . .
C C80 0.7065(5) 0.6619(2) 0.2543(3) 0.0414(10) Uani d . . . 1 . .
H H135 0.707689 0.679433 0.302412 0.05 Uiso calc U . R 1 . .
H H136 0.801323 0.656065 0.248849 0.05 Uiso calc U . R 1 . .
C C81 0.6745(6) 0.7136(3) 0.2353(3) 0.0514(13) Uani d . . . 1 . .
H H134 0.686467 0.757196 0.272693 0.062 Uiso calc U . R 1 . .
C C82 0.6329(7) 0.7092(4) 0.1764(4) 0.0633(16) Uani d . . . 1 . .
C C83 0.6149(9) 0.7708(5) 0.1729(5) 0.085(3) Uani d . . . 1 . .
H H137 0.635476 0.809356 0.218477 0.127 Uiso calc U . R 1 . .
H H138 0.51836 0.763347 0.14971 0.127 Uiso calc U . R 1 . .
H H122 0.678995 0.779839 0.148118 0.127 Uiso calc U . R 1 . .
C C84 0.6716(5) 0.4993(2) 0.3179(3) 0.0382(9) Uani d . . . 1 . .
H H123 0.696798 0.460228 0.282788 0.046 Uiso calc U . R 1 . .
H H144 0.7331 0.512236 0.361712 0.046 Uiso calc U . R 1 . .
C C85 0.6117(6) 0.5525(3) 0.1386(3) 0.0543(13) Uani d . . . 1 . .
C C86 0.7631(8) 0.5526(4) 0.1316(4) 0.078(2) Uani d . . . 1 . .
H H127 0.808154 0.535552 0.158803 0.117 Uiso calc U . R 1 . .
H H128 0.814714 0.598537 0.14706 0.117 Uiso calc U . R 1 . .
H H129 0.762674 0.523679 0.084316 0.117 Uiso calc U . R 1 . .
C C87 0.5357(6) 0.4816(3) 0.1180(3) 0.0540(13) Uani d . . . 1 . .
H H131 0.558346 0.448136 0.076972 0.065 Uiso calc U . R 1 . .
H H130 0.433313 0.476565 0.109561 0.065 Uiso calc U . R 1 . .
C C88 0.5891(6) 0.4730(2) 0.1779(3) 0.0480(11) Uani d . . . 1 . .
H H132 0.682705 0.46328 0.177676 0.058 Uiso calc U . R 1 . .
H H133 0.524118 0.436016 0.177282 0.058 Uiso calc U . R 1 . .
C C89 0.5353(11) 0.5780(5) 0.0965(4) 0.086(2) Uani d . . . 1 . .
H H141 0.522397 0.544554 0.04853 0.103 Uiso calc U . R 1 . .
H H142 0.441149 0.579424 0.105364 0.103 Uiso calc U . R 1 . .
C C90 0.6036(15) 0.6462(6) 0.1075(5) 0.109(4) Uani d . . . 1 . .
H H140 0.544187 0.654108 0.075176 0.131 Uiso calc U . R 1 . .
H H139 0.693911 0.642838 0.094655 0.131 Uiso calc U . R 1 . .
C C91 1.2895(4) 0.4957(2) 0.6737(3) 0.0360(9) Uani d . . . 1 . .
H H168 1.367764 0.535115 0.704596 0.043 Uiso calc U . R 1 . .
H H145 1.308021 0.476209 0.628314 0.043 Uiso calc U . R 1 . .
C C92 1.2870(4) 0.44328(19) 0.6965(2) 0.0328(8) Uani d . . . 1 . .
C C93 1.2369(4) 0.4684(2) 0.7621(2) 0.0344(9) Uani d . . . 1 . .
H H147 1.137628 0.469749 0.749444 0.041 Uiso calc U . R 1 . .
C C94 1.2329(5) 0.4268(2) 0.7998(2) 0.0381(9) Uani d . . . 1 . .
H H155 1.132606 0.415243 0.800472 0.046 Uiso calc U . R 1 . .
C C95 1.2755(6) 0.3603(2) 0.7702(3) 0.0447(10) Uani d . . . 1 . .
H H156 1.230335 0.334075 0.721511 0.054 Uiso calc U . R 1 . .
H H154 1.377835 0.369799 0.774835 0.054 Uiso calc U . R 1 . .
C C96 1.2400(8) 0.3171(3) 0.8007(3) 0.0611(15) Uani d . . . 1 . .
H H153 1.216406 0.270163 0.769624 0.073 Uiso calc U . R 1 . .
C C97 1.2354(9) 0.3323(3) 0.8633(4) 0.0688(18) Uani d . . . 1 . .
C C98 1.2083(17) 0.2774(5) 0.8803(5) 0.118(5) Uani d . . . 1 . .
H H151 1.19996 0.23396 0.840442 0.176 Uiso calc U . R 1 . .
H H152 1.121232 0.277236 0.895395 0.176 Uiso calc U . R 1 . .
H H146 1.285918 0.285248 0.916289 0.176 Uiso calc U . R 1 . .
C C99 1.3122(5) 0.5411(2) 0.8171(2) 0.0388(9) Uani d . . . 1 . .
H H148 1.413014 0.550236 0.818256 0.047 Uiso calc U . R 1 . .
H H149 1.270849 0.573921 0.809276 0.047 Uiso calc U . R 1 . .
C C100 1.2896(5) 0.5443(2) 0.8816(3) 0.0450(11) Uani d . . . 1 . .
H H163 1.194136 0.549205 0.886656 0.054 Uiso calc U . R 1 . .
H H164 1.358345 0.582588 0.921097 0.054 Uiso calc U . R 1 . .
C C101 1.3102(5) 0.4776(2) 0.8742(3) 0.0419(10) Uani d . . . 1 . .
C C102 1.2417(8) 0.4615(3) 0.9217(3) 0.0589(15) Uani d . . . 1 . .
H H159 1.272902 0.501552 0.967205 0.071 Uiso calc U . R 1 . .
H H158 1.139346 0.453946 0.906975 0.071 Uiso calc U . R 1 . .
C C103 1.2703(11) 0.4015(4) 0.9269(4) 0.076(2) Uani d . . . 1 . .
H H157 1.218329 0.396991 0.958489 0.092 Uiso calc U . R 1 . .
H H150 1.370999 0.412405 0.94792 0.092 Uiso calc U . R 1 . .
C C104 1.4674(6) 0.4811(3) 0.8880(3) 0.0553(13) Uani d . . . 1 . .
H H160 1.508551 0.492282 0.85746 0.083 Uiso calc U . R 1 . .
H H161 1.481589 0.437422 0.880627 0.083 Uiso calc U . R 1 . .
H H162 1.512354 0.515733 0.934586 0.083 Uiso calc U . R 1 . .
C C105 1.4313(4) 0.4274(2) 0.6985(3) 0.0364(9) Uani d . . . 1 . .
H H165 1.42336 0.382549 0.693352 0.055 Uiso calc U . R 1 . .
H H166 1.495692 0.460885 0.741549 0.055 Uiso calc U . R 1 . .
H H167 1.467088 0.428643 0.661714 0.055 Uiso calc U . R 1 . .
C C106 1.1874(5) 0.6816(2) 0.6826(3) 0.0388(9) Uani d . . . 1 . .
H H192 1.247753 0.716778 0.678542 0.047 Uiso calc U . R 1 . .
H H191 1.205077 0.637824 0.651926 0.047 Uiso calc U . R 1 . .
C C107 1.2285(4) 0.6954(2) 0.7549(2) 0.0335(8) Uani d . . . 1 . .
C C108 1.1899(4) 0.7603(2) 0.8038(3) 0.0352(9) Uani d . . . 1 . .
H H190 1.085762 0.750625 0.789852 0.042 Uiso calc U . R 1 . .
C C109 1.2244(4) 0.7869(2) 0.8820(2) 0.0367(9) Uani d . . . 1 . .
H H173 1.132274 0.789291 0.894258 0.044 Uiso calc U . R 1 . .
C C110 1.2849(5) 0.7450(2) 0.9088(3) 0.0400(9) Uani d . . . 1 . .
H H181 1.384603 0.749465 0.907473 0.048 Uiso calc U . R 1 . .
H H182 1.235909 0.697165 0.878455 0.048 Uiso calc U . R 1 . .
C C111 1.2742(6) 0.7641(3) 0.9802(3) 0.0518(12) Uani d . . . 1 . .
H H180 1.251984 0.726952 0.987082 0.062 Uiso calc U . R 1 . .
C C112 1.2905(7) 0.8234(4) 1.0341(3) 0.0636(15) Uani d . . . 1 . .
C C113 1.2764(9) 0.8268(5) 1.1000(4) 0.086(2) Uani d . . . 1 . .
H H178 1.246554 0.781192 1.092487 0.128 Uiso calc U . R 1 . .
H H179 1.206772 0.85212 1.117153 0.128 Uiso calc U . R 1 . .
H H169 1.366773 0.849412 1.132882 0.128 Uiso calc U . R 1 . .
C C114 1.3825(4) 0.6939(2) 0.7700(3) 0.0380(9) Uani d . . . 1 . .
H H172 1.403356 0.687848 0.809093 0.057 Uiso calc U . R 1 . .
H H171 1.441936 0.736426 0.779503 0.057 Uiso calc U . R 1 . .
H H170 1.400792 0.656601 0.730974 0.057 Uiso calc U . R 1 . .
C C115 1.3067(6) 0.8605(2) 0.9153(4) 0.0550(14) Uani d . . . 1 . .
C C116 1.4652(7) 0.8685(3) 0.9234(5) 0.078(2) Uani d . . . 1 . .
H H175 1.484173 0.838289 0.880381 0.117 Uiso calc U . R 1 . .
H H176 1.502219 0.857095 0.957276 0.117 Uiso calc U . R 1 . .
H H174 1.510361 0.915069 0.937873 0.117 Uiso calc U . R 1 . .
C C117 1.2719(12) 0.9032(3) 0.9831(4) 0.086(2) Uani d . . . 1 . .
H H185 1.307864 0.951222 0.997898 0.103 Uiso calc U . R 1 . .
H H177 1.168924 0.894625 0.975933 0.103 Uiso calc U . R 1 . .
C C118 1.3302(15) 0.8907(4) 1.0400(5) 0.108(4) Uani d . . . 1 . .
H H183 1.433322 0.902929 1.048796 0.13 Uiso calc U . R 1 . .
H H184 1.304884 0.92313 1.080804 0.13 Uiso calc U . R 1 . .
C C119 1.2516(6) 0.8815(2) 0.8649(4) 0.0540(14) Uani d . . . 1 . .
H H189 1.315548 0.922514 0.872507 0.065 Uiso calc U . R 1 . .
H H188 1.15776 0.890105 0.868478 0.065 Uiso calc U . R 1 . .
C C120 1.2447(6) 0.8216(2) 0.7964(3) 0.0484(12) Uani d . . . 1 . .
H H187 1.338311 0.821607 0.786604 0.058 Uiso calc U . R 1 . .
H H186 1.179938 0.822043 0.760089 0.058 Uiso calc U . R 1 . .
C C121 0.5313(5) 0.7791(3) 0.6855(3) 0.0429(11) Uani d . . . 1 . .
H H215 0.474009 0.78804 0.65395 0.064 Uiso calc U . R 1 . .
H H214 0.519995 0.807188 0.730936 0.064 Uiso calc U . R 1 . .
H H193 0.501492 0.731583 0.672301 0.064 Uiso calc U . R 1 . .
C C122 0.6832(4) 0.7953(2) 0.6844(2) 0.0345(9) Uani d . . . 1 . .
C C123 0.7538(5) 0.8701(2) 0.7142(2) 0.0378(9) Uani d . . . 1 . .
H H213 0.84884 0.870796 0.704876 0.045 Uiso calc U . R 1 . .
C C124 0.6910(5) 0.9148(2) 0.6880(2) 0.0399(10) Uani d . . . 1 . .
H H196 0.772154 0.936999 0.678644 0.048 Uiso calc U . R 1 . .
C C125 0.5794(6) 0.8807(2) 0.6224(3) 0.0488(12) Uani d . . . 1 . .
H H211 0.60739 0.84125 0.589397 0.059 Uiso calc U . R 1 . .
H H212 0.491164 0.86367 0.630509 0.059 Uiso calc U . R 1 . .
C C126 0.5504(6) 0.9229(3) 0.5914(3) 0.0501(12) Uani d . . . 1 . .
H H210 0.537356 0.900219 0.543902 0.06 Uiso calc U . R 1 . .
C C127 0.5396(6) 0.9863(3) 0.6178(3) 0.0473(11) Uani d . . . 1 . .
C C128 0.5004(7) 1.0143(3) 0.5723(4) 0.0598(15) Uani d . . . 1 . .
H H208 0.47502 0.978043 0.525316 0.09 Uiso calc U . R 1 . .
H H209 0.580088 1.048866 0.578941 0.09 Uiso calc U . R 1 . .
H H194 0.420707 1.034295 0.583016 0.09 Uiso calc U . R 1 . .
C C129 0.7678(5) 0.7680(2) 0.7223(3) 0.0398(9) Uani d . . . 1 . .
H H216 0.867362 0.77833 0.721561 0.048 Uiso calc U . R 1 . .
H H195 0.761412 0.790329 0.769718 0.048 Uiso calc U . R 1 . .
C C130 0.5569(8) 1.0361(3) 0.6916(3) 0.0596(15) Uani d . . . 1 . .
H H207 0.466565 1.028035 0.702967 0.072 Uiso calc U . R 1 . .
H H206 0.574372 1.08174 0.697137 0.072 Uiso calc U . R 1 . .
C C131 0.6709(8) 1.0365(3) 0.7434(3) 0.0590(15) Uani d . . . 1 . .
H H205 0.761757 1.045748 0.732922 0.071 Uiso calc U . R 1 . .
H H197 0.673542 1.07447 0.788 0.071 Uiso calc U . R 1 . .
C C132 0.6589(6) 0.9732(3) 0.7492(3) 0.0481(11) Uani d . . . 1 . .
C C133 0.5164(7) 0.9548(3) 0.7611(4) 0.0611(15) Uani d . . . 1 . .
H H199 0.500339 0.994145 0.798983 0.092 Uiso calc U . R 1 . .
H H200 0.513621 0.918256 0.771412 0.092 Uiso calc U . R 1 . .
H H198 0.443435 0.940201 0.720664 0.092 Uiso calc U . R 1 . .
C C134 0.7762(8) 0.9837(3) 0.8062(3) 0.0587(14) Uani d . . . 1 . .
H H203 0.75544 1.010168 0.850457 0.07 Uiso calc U . R 1 . .
H H204 0.866618 1.00745 0.805699 0.07 Uiso calc U . R 1 . .
C C135 0.7804(7) 0.9125(3) 0.7921(3) 0.0549(13) Uani d . . . 1 . .
H H201 0.706845 0.894865 0.808274 0.066 Uiso calc U . R 1 . .
H H202 0.872557 0.912054 0.814274 0.066 Uiso calc U . R 1 . .
C C136 -0.3480(8) 0.0561(3) -0.0151(3) 0.0606(15) Uani d . . . 1 . .
H H230 -0.332485 0.044701 0.02067 0.091 Uiso calc U . R 1 . .
H H229 -0.306583 0.02839 -0.051376 0.091 Uiso calc U . R 1 . .
H H217 -0.448598 0.047507 -0.032672 0.091 Uiso calc U . R 1 . .
C C137 -0.2804(6) 0.1297(2) 0.0130(3) 0.0480(11) Uani d . . . 1 . .
C C138 -0.2063(6) 0.1666(3) 0.0766(3) 0.0498(12) Uani d . . . 1 . .
H H226 -0.19652 0.141695 0.099208 0.06 Uiso calc U . R 1 . .
C C139 -0.1356(6) 0.2398(3) 0.1190(3) 0.0490(12) Uani d . . . 1 . .
H H228 -0.068101 0.246272 0.15852 0.059 Uiso calc U . R 1 . .
H H227 -0.206939 0.264805 0.135908 0.059 Uiso calc U . R 1 . .
C C140 -0.0578(5) 0.2710(2) 0.0841(3) 0.0398(10) Uani d . . . 1 . .
H H221 0.000855 0.239488 0.061733 0.048 Uiso calc U . R 1 . .
C C141 0.0492(5) 0.3419(2) 0.1294(3) 0.0384(9) Uani d . . . 1 . .
H H220 0.143806 0.332265 0.128622 0.046 Uiso calc U . R 1 . .
C C142 0.0538(4) 0.3873(2) 0.2047(3) 0.0350(9) Uani d . . . 1 . .
C C143 -0.0824(5) 0.4048(2) 0.2211(3) 0.0446(11) Uani d . . . 1 . .
H H238 -0.151004 0.36381 0.209247 0.067 Uiso calc U . R 1 . .
H H239 -0.118251 0.425192 0.195355 0.067 Uiso calc U . R 1 . .
H H218 -0.065649 0.436638 0.269263 0.067 Uiso calc U . R 1 . .
C C144 0.1661(5) 0.4522(2) 0.2311(3) 0.0399(9) Uani d . . . 1 . .
H H219 0.255281 0.441186 0.220737 0.048 Uiso calc U . R 1 . .
H H240 0.13721 0.477333 0.208689 0.048 Uiso calc U . R 1 . .
C C145 -0.1488(6) 0.2742(3) 0.0268(3) 0.0460(11) Uani d . . . 1 . .
C C146 -0.0418(8) 0.3205(3) 0.0159(3) 0.0604(15) Uani d . . . 1 . .
H H222 -0.088842 0.338016 -0.010951 0.072 Uiso calc U . R 1 . .
H H223 0.025396 0.296425 -0.007351 0.072 Uiso calc U . R 1 . .
C C147 0.0325(7) 0.3779(3) 0.0873(3) 0.0546(13) Uani d . . . 1 . .
H H224 -0.02464 0.411064 0.104767 0.065 Uiso calc U . R 1 . .
H H225 0.124712 0.401137 0.087996 0.065 Uiso calc U . R 1 . .
C C148 -0.1996(8) 0.2047(3) -0.0369(3) 0.0583(14) Uani d . . . 1 . .
H H233 -0.234305 0.21118 -0.075129 0.07 Uiso calc U . R 1 . .
H H234 -0.117906 0.184963 -0.045804 0.07 Uiso calc U . R 1 . .
C C149 -0.3135(8) 0.1535(3) -0.0365(3) 0.0617(15) Uani d . . . 1 . .
H H232 -0.39548 0.173111 -0.028181 0.074 Uiso calc U . R 1 . .
H H231 -0.342313 0.113501 -0.082121 0.074 Uiso calc U . R 1 . .
C C150 -0.2732(7) 0.3048(3) 0.0446(4) 0.0634(15) Uani d . . . 1 . .
H H236 -0.336187 0.27712 0.055855 0.095 Uiso calc U . R 1 . .
H H235 -0.323573 0.306559 0.006185 0.095 Uiso calc U . R 1 . .
H H237 -0.239643 0.350439 0.083349 0.095 Uiso calc U . R 1 . .
C C151 0.4896(5) 0.7191(2) 0.4567(2) 0.0379(9) Uani d . . . 1 . .
H H264 0.584047 0.721592 0.447913 0.046 Uiso calc U . R 1 . .
H H241 0.478829 0.765606 0.482672 0.046 Uiso calc U . R 1 . .
C C152 0.3788(4) 0.6810(2) 0.3897(2) 0.0318(8) Uani d . . . 1 . .
C C153 0.4098(4) 0.7163(2) 0.3490(2) 0.0347(9) Uani d . . . 1 . .
H H263 0.505523 0.712102 0.342098 0.042 Uiso calc U . R 1 . .
C C154 0.3153(5) 0.6912(2) 0.2771(2) 0.0336(8) Uani d . . . 1 . .
H H247 0.383598 0.68823 0.248695 0.04 Uiso calc U . R 1 . .
C C155 0.2154(5) 0.6219(2) 0.2392(3) 0.0417(10) Uani d . . . 1 . .
H H248 0.261419 0.590463 0.247591 0.05 Uiso calc U . R 1 . .
H H249 0.131762 0.624401 0.257988 0.05 Uiso calc U . R 1 . .
C C156 0.1682(5) 0.5929(2) 0.1643(3) 0.0427(10) Uani d . . . 1 . .
H H256 0.169767 0.547082 0.137829 0.051 Uiso calc U . R 1 . .
C C157 0.1246(6) 0.6219(3) 0.1297(3) 0.0476(11) Uani d . . . 1 . .
C C158 0.0781(9) 0.5809(4) 0.0539(4) 0.0721(18) Uani d . . . 1 . .
H H254 0.079476 0.533922 0.039027 0.108 Uiso calc U . R 1 . .
H H255 0.141573 0.598781 0.034316 0.108 Uiso calc U . R 1 . .
H H242 -0.017042 0.583499 0.039187 0.108 Uiso calc U . R 1 . .
C C159 0.2332(5) 0.6761(2) 0.4030(2) 0.0379(9) Uani d . . . 1 . .
H H245 0.163215 0.648637 0.36016 0.057 Uiso calc U . R 1 . .
H H244 0.216741 0.72124 0.426242 0.057 Uiso calc U . R 1 . .
H H243 0.226098 0.655228 0.431033 0.057 Uiso calc U . R 1 . .
C C160 0.4196(5) 0.7934(2) 0.3883(3) 0.0422(10) Uani d . . . 1 . .
H H261 0.359015 0.803884 0.420473 0.051 Uiso calc U . R 1 . .
H H262 0.517015 0.818807 0.413344 0.051 Uiso calc U . R 1 . .
C C161 0.3693(6) 0.8107(2) 0.3339(3) 0.0471(11) Uani d . . . 1 . .
H H260 0.333973 0.851912 0.353066 0.057 Uiso calc U . R 1 . .
H H246 0.446259 0.817676 0.313403 0.057 Uiso calc U . R 1 . .
C C162 0.2522(5) 0.7500(2) 0.2820(3) 0.0396(10) Uani d . . . 1 . .
C C163 0.1081(7) 0.6931(3) 0.1581(3) 0.0571(13) Uani d . . . 1 . .
H H253 0.022236 0.695455 0.175119 0.069 Uiso calc U . R 1 . .
H H250 0.092938 0.702761 0.120632 0.069 Uiso calc U . R 1 . .
C C164 0.2283(6) 0.7491(3) 0.2144(3) 0.0485(11) Uani d . . . 1 . .
H H252 0.210715 0.792843 0.222306 0.058 Uiso calc U . R 1 . .
H H251 0.315508 0.745068 0.198566 0.058 Uiso calc U . R 1 . .
C C165 0.1185(6) 0.7534(3) 0.3073(4) 0.0541(13) Uani d . . . 1 . .
H H258 0.139237 0.761843 0.353525 0.081 Uiso calc U . R 1 . .
H H257 0.048915 0.710623 0.278464 0.081 Uiso calc U . R 1 . .
H H259 0.081666 0.789889 0.306055 0.081 Uiso calc U . R 1 . .
C C166 -0.3369(9) -0.0289(4) 0.4191(4) 0.0715(19) Uani d . . . 1 . .
H H283 -0.27746 0.001203 0.464411 0.107 Uiso calc U . R 1 . .
H H284 -0.303268 -0.069931 0.397574 0.107 Uiso calc U . R 1 . .
H H265 -0.433399 -0.040631 0.421787 0.107 Uiso calc U . R 1 . .
C C167 -0.3315(6) 0.0058(3) 0.3782(3) 0.0490(12) Uani d . . . 1 . .
C C168 -0.2586(5) 0.0695(2) 0.4069(3) 0.0432(10) Uani d . . . 1 . .
H H285 -0.210708 0.088731 0.452584 0.052 Uiso calc U . R 1 . .
C C169 -0.2404(6) 0.1157(2) 0.3781(3) 0.0422(10) Uani d . . . 1 . .
H H287 -0.163006 0.155431 0.409526 0.051 Uiso calc U . R 1 . .
H H286 -0.326647 0.131766 0.375441 0.051 Uiso calc U . R 1 . .
C C170 -0.2094(4) 0.0841(2) 0.3089(2) 0.0348(9) Uani d . . . 1 . .
H H271 -0.138221 0.058687 0.311917 0.042 Uiso calc U . R 1 . .
C C171 -0.1406(4) 0.1308(2) 0.2830(2) 0.0334(8) Uani d . . . 1 . .
H H288 -0.040658 0.128205 0.287251 0.04 Uiso calc U . R 1 . .
C C172 -0.1357(4) 0.2069(2) 0.3189(2) 0.0317(8) Uani d . . . 1 . .
C C173 -0.0636(5) 0.2355(2) 0.2803(2) 0.0372(9) Uani d . . . 1 . .
H H267 0.028505 0.22439 0.277855 0.045 Uiso calc U . R 1 . .
H H266 -0.121138 0.214855 0.233866 0.045 Uiso calc U . R 1 . .
C C174 -0.2762(4) 0.2253(2) 0.3239(3) 0.0376(9) Uani d . . . 1 . .
H H268 -0.318339 0.210598 0.35198 0.056 Uiso calc U . R 1 . .
H H270 -0.338457 0.20309 0.278885 0.056 Uiso calc U . R 1 . .
H H269 -0.262187 0.274171 0.344137 0.056 Uiso calc U . R 1 . .
C C175 -0.3323(5) 0.0300(2) 0.2495(3) 0.0386(9) Uani d . . . 1 . .
C C176 -0.4685(5) 0.0524(3) 0.2463(3) 0.0515(12) Uani d . . . 1 . .
H H273 -0.453602 0.092325 0.241261 0.077 Uiso calc U . R 1 . .
H H274 -0.498789 0.063199 0.287867 0.077 Uiso calc U . R 1 . .
H H272 -0.540557 0.016088 0.207867 0.077 Uiso calc U . R 1 . .
C C177 -0.2752(6) 0.0214(2) 0.1889(3) 0.0450(10) Uani d . . . 1 . .
H H276 -0.205852 -0.006319 0.181848 0.054 Uiso calc U . R 1 . .
H H275 -0.351662 -0.000214 0.147651 0.054 Uiso calc U . R 1 . .
C C178 -0.2069(6) 0.0927(2) 0.2067(2) 0.0424(10) Uani d . . . 1 . .
H H277 -0.277491 0.114384 0.195738 0.051 Uiso calc U . R 1 . .
H H278 -0.134462 0.092254 0.181409 0.051 Uiso calc U . R 1 . .
C C179 -0.3553(6) -0.0364(2) 0.2506(3) 0.0504(12) Uani d . . . 1 . .
H H279 -0.417421 -0.072099 0.207076 0.061 Uiso calc U . R 1 . .
H H280 -0.264198 -0.048387 0.254174 0.061 Uiso calc U . R 1 . .
C C180 -0.4181(7) -0.0368(3) 0.3069(3) 0.0571(14) Uani d . . . 1 . .
H H281 -0.506651 -0.022457 0.304546 0.068 Uiso calc U . R 1 . .
H H282 -0.442351 -0.083909 0.297251 0.068 Uiso calc U . R 1 . .
H H289 0.764(9) 0.681(4) 0.715(5) 0.07(2) Uiso d . . . 1 . .
H H290 0.985(6) 0.738(3) 0.632(3) 0.033(13) Uiso d . . . 1 . .
H H291 0.249(5) 0.265(3) 0.373(3) 0.027(12) Uiso d . . . 1 . .
H H292 0.300(5) 0.365(3) 0.362(3) 0.027(11) Uiso d . . . 1 . .
H H293 -0.008(7) 0.326(3) 0.297(4) 0.047(16) Uiso d . . . 1 . .
H H294 1.147(5) 0.605(3) 0.732(3) 0.025(11) Uiso d . . . 1 . .
H H295 1.111(6) 0.491(3) 0.638(3) 0.026(12) Uiso d . . . 1 . .
H H296 1.153(6) 0.414(3) 0.433(3) 0.041(14) Uiso d . . . 1 . .
H H297 1.053(7) 0.358(4) 0.408(4) 0.043(15) Uiso d . . . 1 . .
H H298 1.027(7) 0.435(3) 0.522(4) 0.048(16) Uiso d . . . 1 . .
H H299 0.944(8) 0.402(4) 0.548(4) 0.061(19) Uiso d . . . 1 . .
H H300 0.882(7) 0.288(3) 0.480(4) 0.038(16) Uiso d . . . 1 . .
H H301 1.010(8) 0.389(4) 0.649(4) 0.07(2) Uiso d . . . 1 . .
H H302 0.178(8) 0.356(4) 0.494(5) 0.07(2) Uiso d . . . 1 . .
H H303 0.031(7) 0.239(3) 0.383(4) 0.048(16) Uiso d . . . 1 . .
H H304 0.413(8) 0.389(4) 0.258(4) 0.06(2) Uiso d . . . 1 . .
H H305 0.701(8) 0.641(4) 0.600(4) 0.058(18) Uiso d . . . 1 . .
H H306 0.749(10) 0.580(5) 0.564(5) 0.08(3) Uiso d . . . 1 . .
H H307 0.781(7) 0.639(3) 0.503(4) 0.041(15) Uiso d . . . 1 . .
H H308 0.705(6) 0.622(3) 0.388(3) 0.019(13) Uiso d . . . 1 . .
H H309 0.508(7) 0.503(4) 0.356(4) 0.052(17) Uiso d . . . 1 . .
H H310 0.484(9) 0.590(5) 0.451(5) 0.08(3) Uiso d . . . 1 . .
H H311 0.552(11) 0.558(5) 0.480(6) 0.09(3) Uiso d . . . 1 . .
H H312 0.347(9) 0.489(4) 0.412(4) 0.07(2) Uiso d . . . 1 . .
H H313 0.228(9) 0.453(4) 0.362(5) 0.06(2) Uiso d . . . 1 . .
H H314 0.251(8) 0.534(4) 0.318(4) 0.057(18) Uiso d . . . 1 . .
H H315 0.183(10) 0.347(5) 0.231(5) 0.08(3) Uiso d . . . 1 . .
H H316 0.837(8) 0.470(4) 0.675(4) 0.06(2) Uiso d . . . 1 . .
H H317 0.897(8) 0.517(4) 0.586(4) 0.058(19) Uiso d . . . 1 . .
H H318 0.848(7) 0.550(3) 0.640(4) 0.049(17) Uiso d . . . 1 . .
H H319 1.214(9) 0.368(5) 0.604(5) 0.08(3) Uiso d . . . 1 . .
H H320 0.494(8) 0.611(4) 0.353(4) 0.056(18) Uiso d . . . 1 . .
H H321 0.764(10) 0.751(5) 0.599(5) 0.09(3) Uiso d . . . 1 . .
H H322 0.992(6) 0.637(3) 0.648(3) 0.037(13) Uiso d . . . 1 . .
H H323 0.960(8) 0.646(4) 0.753(4) 0.06(2) Uiso d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H312 O00H H313 . . 97.(7) ?
H305 O00L H306 . . 109.(8) ?
H317 O00M H318 . . 105.(7) ?
H298 O00P H299 . . 109.(6) ?
H310 O00Q H311 . . 111.(9) ?
H296 O00T H297 . . 100.(6) ?
C8 O1 H300 . . 102.(6) ?
C7 O2 H301 . . 110.(4) ?
C16 O3 H302 . . 111.(5) ?
C17 O4 H291 . . 115.(4) ?
C38 O5 H316 . . 114.(6) ?
C37 O6 H323 . . 118.(5) ?
C54 O7 H292 . . 118.(3) ?
C47 O8 H304 . . 116.(6) ?
C69 O9 H307 . . 113.(5) ?
C62 O10 H290 . . 117.(4) ?
C84 O11 H309 . . 116.(5) ?
C77 O12 H308 . . 110.(4) ?
C91 O13 H295 . . 108.(4) ?
C92 O14 H319 . . 105.(5) ?
C106 O15 H322 . . 107.(3) ?
C107 O16 H294 . . 114.(4) ?
C129 O17 H289 . . 112.(5) ?
C122 O18 H321 . . 126.(7) ?
C144 O19 H314 . . 109.(5) ?
C142 O20 H315 . . 102.(6) ?
C152 O22 H320 . . 111.(4) ?
C173 O23 H293 . . 117.(5) ?
C172 O24 H303 . . 104.(5) ?
C2 C1 H18 . . 109.5 ?
C2 C1 H19 . . 109.5 ?
H18 C1 H19 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H18 C1 H1 . . 109.5 ?
H19 C1 H1 . . 109.5 ?
C3 C2 C10 . . 127.4(6) ?
C3 C2 C1 . . 119.2(5) ?
C10 C2 C1 . . 113.4(5) ?
C2 C3 C4 . . 131.4(5) ?
C2 C3 H20 . . 114.3 ?
C4 C3 H20 . . 114.3 ?
C3 C4 C5 . . 116.6(4) ?
C3 C4 H22 . . 108.1 ?
C5 C4 H22 . . 108.1 ?
C3 C4 H21 . . 108.1 ?
C5 C4 H21 . . 108.1 ?
H22 C4 H21 . . 107.3 ?
C4 C5 C12 . . 115.7(4) ?
C4 C5 C6 . . 118.8(4) ?
C12 C5 C6 . . 107.6(4) ?
C4 C5 H23 . . 104.3 ?
C12 C5 H23 . . 104.3 ?
C6 C5 H23 . . 104.3 ?
C7 C6 C14 . . 114.4(4) ?
C7 C6 C5 . . 121.6(4) ?
C14 C6 C5 . . 104.0(4) ?
C7 C6 H24 . . 105.1 ?
C14 C6 H24 . . 105.1 ?
C5 C6 H24 . . 105.1 ?
O2 C7 C9 . . 106.0(3) ?
O2 C7 C6 . . 110.1(4) ?
C9 C7 C6 . . 116.4(4) ?
O2 C7 C8 . . 108.4(3) ?
C9 C7 C8 . . 108.8(4) ?
C6 C7 C8 . . 107.0(4) ?
O1 C8 C7 . . 109.2(4) ?
O1 C8 H3 . . 109.8 ?
C7 C8 H3 . . 109.8 ?
O1 C8 H2 . . 109.8 ?
C7 C8 H2 . . 109.8 ?
H3 C8 H2 . . 108.3 ?
C7 C9 H5 . . 109.5 ?
C7 C9 H4 . . 109.5 ?
H5 C9 H4 . . 109.5 ?
C7 C9 H6 . . 109.5 ?
H5 C9 H6 . . 109.5 ?
H4 C9 H6 . . 109.5 ?
C2 C10 C11 . . 118.7(5) ?
C2 C10 H17 . . 107.6 ?
C11 C10 H17 . . 107.6 ?
C2 C10 H7 . . 107.6 ?
C11 C10 H7 . . 107.6 ?
H17 C10 H7 . . 107.1 ?
C12 C11 C10 . . 117.0(5) ?
C12 C11 H8 . . 108.1 ?
C10 C11 H8 . . 108.1 ?
C12 C11 H9 . . 108.1 ?
C10 C11 H9 . . 108.1 ?
H8 C11 H9 . . 107.3 ?
C15 C12 C11 . . 110.6(5) ?
C15 C12 C5 . . 113.5(5) ?
C11 C12 C5 . . 111.8(4) ?
C15 C12 C13 . . 110.4(5) ?
C11 C12 C13 . . 110.4(5) ?
C5 C12 C13 . . 99.7(4) ?
C14 C13 C12 . . 104.4(5) ?
C14 C13 H10 . . 110.9 ?
C12 C13 H10 . . 110.9 ?
C14 C13 H13 . . 110.9 ?
C12 C13 H13 . . 110.9 ?
H10 C13 H13 . . 108.9 ?
C13 C14 C6 . . 104.5(4) ?
C13 C14 H12 . . 110.9 ?
C6 C14 H12 . . 110.9 ?
C13 C14 H11 . . 110.9 ?
C6 C14 H11 . . 110.9 ?
H12 C14 H11 . . 108.9 ?
C12 C15 H14 . . 109.5 ?
C12 C15 H15 . . 109.5 ?
H14 C15 H15 . . 109.5 ?
C12 C15 H16 . . 109.5 ?
H14 C15 H16 . . 109.5 ?
H15 C15 H16 . . 109.5 ?
O3 C16 C17 . . 113.5(4) ?
O3 C16 H47 . . 108.9 ?
C17 C16 H47 . . 108.9 ?
O3 C16 H48 . . 108.9 ?
C17 C16 H48 . . 108.9 ?
H47 C16 H48 . . 107.7 ?
O4 C17 C24 . . 110.5(4) ?
O4 C17 C18 . . 105.0(3) ?
C24 C17 C18 . . 116.2(3) ?
O4 C17 C16 . . 107.8(3) ?
C24 C17 C16 . . 107.8(4) ?
C18 C17 C16 . . 109.3(4) ?
C17 C18 C30 . . 114.3(4) ?
C17 C18 C19 . . 120.2(4) ?
C30 C18 C19 . . 105.7(4) ?
C17 C18 H46 . . 105.1 ?
C30 C18 H46 . . 105.1 ?
C19 C18 H46 . . 105.1 ?
C20 C19 C27 . . 114.5(4) ?
C20 C19 C18 . . 119.7(4) ?
C27 C19 C18 . . 105.8(4) ?
C20 C19 H29 . . 105.2 ?
C27 C19 H29 . . 105.2 ?
C18 C19 H29 . . 105.2 ?
C21 C20 C19 . . 114.7(4) ?
C21 C20 H45 . . 108.6 ?
C19 C20 H45 . . 108.6 ?
C21 C20 H30 . . 108.6 ?
C19 C20 H30 . . 108.6 ?
H45 C20 H30 . . 107.6 ?
C22 C21 C20 . . 131.7(7) ?
C22 C21 H44 . . 114.2 ?
C20 C21 H44 . . 114.2 ?
C21 C22 C25 . . 126.7(7) ?
C21 C22 C23 . . 119.2(8) ?
C25 C22 C23 . . 114.0(7) ?
C22 C23 H42 . . 109.5 ?
C22 C23 H43 . . 109.5 ?
H42 C23 H43 . . 109.5 ?
C22 C23 H25 . . 109.5 ?
H42 C23 H25 . . 109.5 ?
H43 C23 H25 . . 109.5 ?
C17 C24 H27 . . 109.5 ?
C17 C24 H26 . . 109.5 ?
H27 C24 H26 . . 109.5 ?
C17 C24 H28 . . 109.5 ?
H27 C24 H28 . . 109.5 ?
H26 C24 H28 . . 109.5 ?
C22 C25 C26 . . 120.0(7) ?
C22 C25 H41 . . 107.3 ?
C26 C25 H41 . . 107.3 ?
C22 C25 H31 . . 107.3 ?
C26 C25 H31 . . 107.3 ?
H41 C25 H31 . . 106.9 ?
C27 C26 C25 . . 116.9(7) ?
C27 C26 H40 . . 108.1 ?
C25 C26 H40 . . 108.1 ?
C27 C26 H39 . . 108.1 ?
C25 C26 H39 . . 108.1 ?
H40 C26 H39 . . 107.3 ?
C26 C27 C29 . . 110.8(5) ?
C26 C27 C28 . . 112.1(6) ?
C29 C27 C28 . . 108.5(6) ?
C26 C27 C19 . . 110.0(6) ?
C29 C27 C19 . . 101.9(4) ?
C28 C27 C19 . . 113.1(5) ?
C27 C28 H33 . . 109.5 ?
C27 C28 H32 . . 109.5 ?
H33 C28 H32 . . 109.5 ?
C27 C28 H34 . . 109.5 ?
H33 C28 H34 . . 109.5 ?
H32 C28 H34 . . 109.5 ?
C30 C29 C27 . . 104.9(4) ?
C30 C29 H35 . . 110.8 ?
C27 C29 H35 . . 110.8 ?
C30 C29 H38 . . 110.8 ?
C27 C29 H38 . . 110.8 ?
H35 C29 H38 . . 108.8 ?
C29 C30 C18 . . 103.4(5) ?
C29 C30 H36 . . 111.1 ?
C18 C30 H36 . . 111.1 ?
C29 C30 H37 . . 111.1 ?
C18 C30 H37 . . 111.1 ?
H36 C30 H37 . . 109.0 ?
C32 C31 H65 . . 109.5 ?
C32 C31 H49 . . 109.5 ?
H65 C31 H49 . . 109.5 ?
C32 C31 H64 . . 109.5 ?
H65 C31 H64 . . 109.5 ?
H49 C31 H64 . . 109.5 ?
C33 C32 C39 . . 126.7(5) ?
C33 C32 C31 . . 119.8(5) ?
C39 C32 C31 . . 113.4(5) ?
C32 C33 C34 . . 130.3(5) ?
C32 C33 H52 . . 114.9 ?
C34 C33 H52 . . 114.9 ?
C33 C34 C35 . . 114.8(4) ?
C33 C34 H66 . . 108.6 ?
C35 C34 H66 . . 108.6 ?
C33 C34 H67 . . 108.6 ?
C35 C34 H67 . . 108.6 ?
H66 C34 H67 . . 107.5 ?
C34 C35 C41 . . 116.3(4) ?
C34 C35 C36 . . 119.2(4) ?
C41 C35 C36 . . 106.4(3) ?
C34 C35 H68 . . 104.4 ?
C41 C35 H68 . . 104.4 ?
C36 C35 H68 . . 104.4 ?
C37 C36 C43 . . 114.2(4) ?
C37 C36 C35 . . 121.7(4) ?
C43 C36 C35 . . 104.0(4) ?
C37 C36 H69 . . 105.2 ?
C43 C36 H69 . . 105.2 ?
C35 C36 H69 . . 105.2 ?
O6 C37 C45 . . 105.0(4) ?
O6 C37 C36 . . 110.8(3) ?
C45 C37 C36 . . 115.6(3) ?
O6 C37 C38 . . 108.5(3) ?
C45 C37 C38 . . 109.9(4) ?
C36 C37 C38 . . 107.0(4) ?
O5 C38 C37 . . 110.0(4) ?
O5 C38 H50 . . 109.7 ?
C37 C38 H50 . . 109.7 ?
O5 C38 H51 . . 109.7 ?
C37 C38 H51 . . 109.7 ?
H50 C38 H51 . . 108.2 ?
C32 C39 C40 . . 117.4(5) ?
C32 C39 H62 . . 108.0 ?
C40 C39 H62 . . 108.0 ?
C32 C39 H63 . . 108.0 ?
C40 C39 H63 . . 108.0 ?
H62 C39 H63 . . 107.2 ?
C39 C40 C41 . . 117.0(5) ?
C39 C40 H53 . . 108.0 ?
C41 C40 H53 . . 108.0 ?
C39 C40 H54 . . 108.0 ?
C41 C40 H54 . . 108.0 ?
H53 C40 H54 . . 107.3 ?
C42 C41 C44 . . 110.3(4) ?
C42 C41 C40 . . 110.5(4) ?
C44 C41 C40 . . 110.5(4) ?
C42 C41 C35 . . 101.5(4) ?
C44 C41 C35 . . 113.0(4) ?
C40 C41 C35 . . 110.7(4) ?
C41 C42 C43 . . 104.9(4) ?
C41 C42 H58 . . 110.8 ?
C43 C42 H58 . . 110.8 ?
C41 C42 H55 . . 110.8 ?
C43 C42 H55 . . 110.8 ?
H58 C42 H55 . . 108.8 ?
C42 C43 C36 . . 105.1(4) ?
C42 C43 H57 . . 110.7 ?
C36 C43 H57 . . 110.7 ?
C42 C43 H56 . . 110.7 ?
C36 C43 H56 . . 110.7 ?
H57 C43 H56 . . 108.8 ?
C41 C44 H59 . . 109.5 ?
C41 C44 H60 . . 109.5 ?
H59 C44 H60 . . 109.5 ?
C41 C44 H61 . . 109.5 ?
H59 C44 H61 . . 109.5 ?
H60 C44 H61 . . 109.5 ?
C37 C45 H71 . . 109.5 ?
C37 C45 H72 . . 109.5 ?
H71 C45 H72 . . 109.5 ?
C37 C45 H70 . . 109.5 ?
H71 C45 H70 . . 109.5 ?
H72 C45 H70 . . 109.5 ?
C47 C46 H77 . . 109.5 ?
C47 C46 H78 . . 109.5 ?
H77 C46 H78 . . 109.5 ?
C47 C46 H73 . . 109.5 ?
H77 C46 H73 . . 109.5 ?
H78 C46 H73 . . 109.5 ?
O8 C47 C54 . . 108.3(3) ?
O8 C47 C46 . . 109.8(3) ?
C54 C47 C46 . . 107.1(4) ?
O8 C47 C48 . . 105.2(3) ?
C54 C47 C48 . . 109.6(3) ?
C46 C47 C48 . . 116.6(3) ?
C55 C48 C47 . . 114.4(4) ?
C55 C48 C49 . . 104.9(3) ?
C47 C48 C49 . . 121.3(3) ?
C55 C48 H96 . . 104.9 ?
C47 C48 H96 . . 104.9 ?
C49 C48 H96 . . 104.9 ?
C50 C49 C57 . . 114.3(4) ?
C50 C49 C48 . . 119.7(4) ?
C57 C49 C48 . . 106.0(4) ?
C50 C49 H81 . . 105.2 ?
C57 C49 H81 . . 105.2 ?
C48 C49 H81 . . 105.2 ?
C51 C50 C49 . . 116.2(4) ?
C51 C50 H89 . . 108.2 ?
C49 C50 H89 . . 108.2 ?
C51 C50 H90 . . 108.2 ?
C49 C50 H90 . . 108.2 ?
H89 C50 H90 . . 107.4 ?
C52 C51 C50 . . 132.6(6) ?
C52 C51 H88 . . 113.7 ?
C50 C51 H88 . . 113.7 ?
C51 C52 C53 . . 119.3(6) ?
C51 C52 C58 . . 129.3(7) ?
C53 C52 C58 . . 111.1(6) ?
C52 C53 H86 . . 109.5 ?
C52 C53 H87 . . 109.5 ?
H86 C53 H87 . . 109.5 ?
C52 C53 H74 . . 109.5 ?
H86 C53 H74 . . 109.5 ?
H87 C53 H74 . . 109.5 ?
O7 C54 C47 . . 114.1(4) ?
O7 C54 H76 . . 108.7 ?
C47 C54 H76 . . 108.7 ?
O7 C54 H75 . . 108.7 ?
C47 C54 H75 . . 108.7 ?
H76 C54 H75 . . 107.6 ?
C56 C55 C48 . . 104.1(4) ?
C56 C55 H95 . . 110.9 ?
C48 C55 H95 . . 110.9 ?
C56 C55 H79 . . 110.9 ?
C48 C55 H79 . . 110.9 ?
H95 C55 H79 . . 109.0 ?
C57 C56 C55 . . 103.8(4) ?
C57 C56 H94 . . 111.0 ?
C55 C56 H94 . . 111.0 ?
C57 C56 H80 . . 111.0 ?
C55 C56 H80 . . 111.0 ?
H94 C56 H80 . . 109.0 ?
C56 C57 C59 . . 111.0(4) ?
C56 C57 C60 . . 109.2(5) ?
C59 C57 C60 . . 110.4(5) ?
C56 C57 C49 . . 102.4(4) ?
C59 C57 C49 . . 110.9(4) ?
C60 C57 C49 . . 112.7(4) ?
C52 C58 C59 . . 119.9(6) ?
C52 C58 H83 . . 107.4 ?
C59 C58 H83 . . 107.4 ?
C52 C58 H82 . . 107.4 ?
C59 C58 H82 . . 107.4 ?
H83 C58 H82 . . 106.9 ?
C58 C59 C57 . . 116.9(6) ?
C58 C59 H85 . . 108.1 ?
C57 C59 H85 . . 108.1 ?
C58 C59 H84 . . 108.1 ?
C57 C59 H84 . . 108.1 ?
H85 C59 H84 . . 107.3 ?
C57 C60 H91 . . 109.5 ?
C57 C60 H92 . . 109.5 ?
H91 C60 H92 . . 109.5 ?
C57 C60 H93 . . 109.5 ?
H91 C60 H93 . . 109.5 ?
H92 C60 H93 . . 109.5 ?
C62 C61 H118 . . 109.5 ?
C62 C61 H119 . . 109.5 ?
H118 C61 H119 . . 109.5 ?
C62 C61 H97 . . 109.5 ?
H118 C61 H97 . . 109.5 ?
H119 C61 H97 . . 109.5 ?
O10 C62 C63 . . 105.5(3) ?
O10 C62 C61 . . 109.4(4) ?
C63 C62 C61 . . 116.9(3) ?
O10 C62 C69 . . 108.4(3) ?
C63 C62 C69 . . 109.6(4) ?
C61 C62 C69 . . 106.9(3) ?
C62 C63 C70 . . 114.8(3) ?
C62 C63 C64 . . 121.0(4) ?
C70 C63 C64 . . 104.7(3) ?
C62 C63 H117 . . 105.0 ?
C70 C63 H117 . . 105.0 ?
C64 C63 H117 . . 105.0 ?
C65 C64 C72 . . 115.1(4) ?
C65 C64 C63 . . 119.4(4) ?
C72 C64 C63 . . 105.4(4) ?
C65 C64 H110 . . 105.2 ?
C72 C64 H110 . . 105.2 ?
C63 C64 H110 . . 105.2 ?
C64 C65 C66 . . 115.9(5) ?
C64 C65 H109 . . 108.3 ?
C66 C65 H109 . . 108.3 ?
C64 C65 H108 . . 108.3 ?
C66 C65 H108 . . 108.3 ?
H109 C65 H108 . . 107.4 ?
C67 C66 C65 . . 132.0(6) ?
C67 C66 H107 . . 114.0 ?
C65 C66 H107 . . 114.0 ?
C66 C67 C68 . . 119.4(7) ?
C66 C67 C75 . . 129.6(6) ?
C68 C67 C75 . . 110.7(6) ?
C67 C68 H106 . . 109.5 ?
C67 C68 H105 . . 109.5 ?
H106 C68 H105 . . 109.5 ?
C67 C68 H98 . . 109.5 ?
H106 C68 H98 . . 109.5 ?
H105 C68 H98 . . 109.5 ?
O9 C69 C62 . . 113.7(4) ?
O9 C69 H120 . . 108.8 ?
C62 C69 H120 . . 108.8 ?
O9 C69 H99 . . 108.8 ?
C62 C69 H99 . . 108.8 ?
H120 C69 H99 . . 107.7 ?
C71 C70 C63 . . 104.3(4) ?
C71 C70 H116 . . 110.9 ?
C63 C70 H116 . . 110.9 ?
C71 C70 H100 . . 110.9 ?
C63 C70 H100 . . 110.9 ?
H116 C70 H100 . . 108.9 ?
C70 C71 C72 . . 104.2(4) ?
C70 C71 H114 . . 110.9 ?
C72 C71 H114 . . 110.9 ?
C70 C71 H115 . . 110.9 ?
C72 C71 H115 . . 110.9 ?
H114 C71 H115 . . 108.9 ?
C71 C72 C74 . . 111.4(5) ?
C71 C72 C73 . . 109.4(4) ?
C74 C72 C73 . . 110.4(5) ?
C71 C72 C64 . . 102.6(4) ?
C74 C72 C64 . . 110.5(4) ?
C73 C72 C64 . . 112.3(4) ?
C72 C73 H102 . . 109.5 ?
C72 C73 H103 . . 109.5 ?
H102 C73 H103 . . 109.5 ?
C72 C73 H101 . . 109.5 ?
H102 C73 H101 . . 109.5 ?
H103 C73 H101 . . 109.5 ?
C75 C74 C72 . . 116.9(6) ?
C75 C74 H112 . . 108.1 ?
C72 C74 H112 . . 108.1 ?
C75 C74 H113 . . 108.1 ?
C72 C74 H113 . . 108.1 ?
H112 C74 H113 . . 107.3 ?
C67 C75 C74 . . 120.0(6) ?
C67 C75 H111 . . 107.3 ?
C74 C75 H111 . . 107.3 ?
C67 C75 H104 . . 107.3 ?
C74 C75 H104 . . 107.3 ?
H111 C75 H104 . . 106.9 ?
C77 C76 H124 . . 109.5 ?
C77 C76 H125 . . 109.5 ?
H124 C76 H125 . . 109.5 ?
C77 C76 H121 . . 109.5 ?
H124 C76 H121 . . 109.5 ?
H125 C76 H121 . . 109.5 ?
O12 C77 C84 . . 108.0(4) ?
O12 C77 C76 . . 109.9(3) ?
C84 C77 C76 . . 107.7(3) ?
O12 C77 C78 . . 104.8(3) ?
C84 C77 C78 . . 110.0(4) ?
C76 C77 C78 . . 116.3(4) ?
C77 C78 C88 . . 114.5(4) ?
C77 C78 C79 . . 120.6(4) ?
C88 C78 C79 . . 105.0(4) ?
C77 C78 H126 . . 105.2 ?
C88 C78 H126 . . 105.2 ?
C79 C78 H126 . . 105.2 ?
C80 C79 C85 . . 114.6(4) ?
C80 C79 C78 . . 119.9(4) ?
C85 C79 C78 . . 105.8(4) ?
C80 C79 H143 . . 105.1 ?
C85 C79 H143 . . 105.1 ?
C78 C79 H143 . . 105.1 ?
C81 C80 C79 . . 114.5(5) ?
C81 C80 H135 . . 108.6 ?
C79 C80 H135 . . 108.6 ?
C81 C80 H136 . . 108.6 ?
C79 C80 H136 . . 108.6 ?
H135 C80 H136 . . 107.6 ?
C82 C81 C80 . . 131.9(6) ?
C82 C81 H134 . . 114.1 ?
C80 C81 H134 . . 114.1 ?
C81 C82 C83 . . 120.1(8) ?
C81 C82 C90 . . 126.5(7) ?
C83 C82 C90 . . 113.5(7) ?
C82 C83 H137 . . 109.5 ?
C82 C83 H138 . . 109.5 ?
H137 C83 H138 . . 109.5 ?
C82 C83 H122 . . 109.5 ?
H137 C83 H122 . . 109.5 ?
H138 C83 H122 . . 109.5 ?
O11 C84 C77 . . 113.8(4) ?
O11 C84 H123 . . 108.8 ?
C77 C84 H123 . . 108.8 ?
O11 C84 H144 . . 108.8 ?
C77 C84 H144 . . 108.8 ?
H123 C84 H144 . . 107.7 ?
C87 C85 C89 . . 110.7(6) ?
C87 C85 C86 . . 108.7(6) ?
C89 C85 C86 . . 111.9(7) ?
C87 C85 C79 . . 102.3(4) ?
C89 C85 C79 . . 110.4(6) ?
C86 C85 C79 . . 112.5(5) ?
C85 C86 H127 . . 109.5 ?
C85 C86 H128 . . 109.5 ?
H127 C86 H128 . . 109.5 ?
C85 C86 H129 . . 109.5 ?
H127 C86 H129 . . 109.5 ?
H128 C86 H129 . . 109.5 ?
C85 C87 C88 . . 104.4(5) ?
C85 C87 H131 . . 110.9 ?
C88 C87 H131 . . 110.9 ?
C85 C87 H130 . . 110.9 ?
C88 C87 H130 . . 110.9 ?
H131 C87 H130 . . 108.9 ?
C87 C88 C78 . . 104.0(4) ?
C87 C88 H132 . . 111.0 ?
C78 C88 H132 . . 111.0 ?
C87 C88 H133 . . 111.0 ?
C78 C88 H133 . . 111.0 ?
H132 C88 H133 . . 109.0 ?
C90 C89 C85 . . 117.2(8) ?
C90 C89 H141 . . 108.0 ?
C85 C89 H141 . . 108.0 ?
C90 C89 H142 . . 108.0 ?
C85 C89 H142 . . 108.0 ?
H141 C89 H142 . . 107.2 ?
C89 C90 C82 . . 120.8(7) ?
C89 C90 H140 . . 107.1 ?
C82 C90 H140 . . 107.1 ?
C89 C90 H139 . . 107.1 ?
C82 C90 H139 . . 107.1 ?
H140 C90 H139 . . 106.8 ?
O13 C91 C92 . . 114.1(3) ?
O13 C91 H168 . . 108.7 ?
C92 C91 H168 . . 108.7 ?
O13 C91 H145 . . 108.7 ?
C92 C91 H145 . . 108.7 ?
H168 C91 H145 . . 107.6 ?
O14 C92 C91 . . 108.1(4) ?
O14 C92 C105 . . 109.5(3) ?
C91 C92 C105 . . 107.1(3) ?
O14 C92 C93 . . 105.4(3) ?
C91 C92 C93 . . 109.5(3) ?
C105 C92 C93 . . 116.9(4) ?
C92 C93 C99 . . 114.5(3) ?
C92 C93 C94 . . 120.8(3) ?
C99 C93 C94 . . 104.9(4) ?
C92 C93 H147 . . 105.1 ?
C99 C93 H147 . . 105.1 ?
C94 C93 H147 . . 105.1 ?
C95 C94 C101 . . 114.5(4) ?
C95 C94 C93 . . 119.6(4) ?
C101 C94 C93 . . 105.9(4) ?
C95 C94 H155 . . 105.2 ?
C101 C94 H155 . . 105.2 ?
C93 C94 H155 . . 105.2 ?
C96 C95 C94 . . 116.0(5) ?
C96 C95 H156 . . 108.3 ?
C94 C95 H156 . . 108.3 ?
C96 C95 H154 . . 108.3 ?
C94 C95 H154 . . 108.3 ?
H156 C95 H154 . . 107.4 ?
C97 C96 C95 . . 132.0(6) ?
C97 C96 H153 . . 114.0 ?
C95 C96 H153 . . 114.0 ?
C96 C97 C98 . . 119.9(7) ?
C96 C97 C103 . . 129.2(6) ?
C98 C97 C103 . . 110.6(6) ?
C97 C98 H151 . . 109.5 ?
C97 C98 H152 . . 109.5 ?
H151 C98 H152 . . 109.5 ?
C97 C98 H146 . . 109.5 ?
H151 C98 H146 . . 109.5 ?
H152 C98 H146 . . 109.5 ?
C100 C99 C93 . . 104.1(4) ?
C100 C99 H148 . . 110.9 ?
C93 C99 H148 . . 110.9 ?
C100 C99 H149 . . 110.9 ?
C93 C99 H149 . . 110.9 ?
H148 C99 H149 . . 109.0 ?
C99 C100 C101 . . 104.3(4) ?
C99 C100 H163 . . 110.9 ?
C101 C100 H163 . . 110.9 ?
C99 C100 H164 . . 110.9 ?
C101 C100 H164 . . 110.9 ?
H163 C100 H164 . . 108.9 ?
C100 C101 C102 . . 110.8(4) ?
C100 C101 C104 . . 108.8(4) ?
C102 C101 C104 . . 111.4(5) ?
C100 C101 C94 . . 102.4(4) ?
C102 C101 C94 . . 110.5(4) ?
C104 C101 C94 . . 112.6(4) ?
C103 C102 C101 . . 116.7(6) ?
C103 C102 H159 . . 108.1 ?
C101 C102 H159 . . 108.1 ?
C103 C102 H158 . . 108.1 ?
C101 C102 H158 . . 108.1 ?
H159 C102 H158 . . 107.3 ?
C102 C103 C97 . . 119.6(6) ?
C102 C103 H157 . . 107.4 ?
C97 C103 H157 . . 107.4 ?
C102 C103 H150 . . 107.4 ?
C97 C103 H150 . . 107.4 ?
H157 C103 H150 . . 106.9 ?
C101 C104 H160 . . 109.5 ?
C101 C104 H161 . . 109.5 ?
H160 C104 H161 . . 109.5 ?
C101 C104 H162 . . 109.5 ?
H160 C104 H162 . . 109.5 ?
H161 C104 H162 . . 109.5 ?
C92 C105 H165 . . 109.5 ?
C92 C105 H166 . . 109.5 ?
H165 C105 H166 . . 109.5 ?
C92 C105 H167 . . 109.5 ?
H165 C105 H167 . . 109.5 ?
H166 C105 H167 . . 109.5 ?
O15 C106 C107 . . 113.5(3) ?
O15 C106 H192 . . 108.9 ?
C107 C106 H192 . . 108.9 ?
O15 C106 H191 . . 108.9 ?
C107 C106 H191 . . 108.9 ?
H192 C106 H191 . . 107.7 ?
O16 C107 C106 . . 107.5(4) ?
O16 C107 C114 . . 109.6(3) ?
C106 C107 C114 . . 107.9(3) ?
O16 C107 C108 . . 105.1(3) ?
C106 C107 C108 . . 110.5(4) ?
C114 C107 C108 . . 115.9(4) ?
C120 C108 C107 . . 113.7(4) ?
C120 C108 C109 . . 105.6(4) ?
C107 C108 C109 . . 120.8(4) ?
C120 C108 H190 . . 105.1 ?
C107 C108 H190 . . 105.1 ?
C109 C108 H190 . . 105.1 ?
C110 C109 C115 . . 115.3(4) ?
C110 C109 C108 . . 119.6(4) ?
C115 C109 C108 . . 105.6(4) ?
C110 C109 H173 . . 105.0 ?
C115 C109 H173 . . 105.0 ?
C108 C109 H173 . . 105.0 ?
C109 C110 C111 . . 114.8(4) ?
C109 C110 H181 . . 108.6 ?
C111 C110 H181 . . 108.6 ?
C109 C110 H182 . . 108.6 ?
C111 C110 H182 . . 108.6 ?
H181 C110 H182 . . 107.6 ?
C112 C111 C110 . . 131.3(6) ?
C112 C111 H180 . . 114.4 ?
C110 C111 H180 . . 114.4 ?
C111 C112 C118 . . 127.2(7) ?
C111 C112 C113 . . 119.4(7) ?
C118 C112 C113 . . 113.4(7) ?
C112 C113 H178 . . 109.5 ?
C112 C113 H179 . . 109.5 ?
H178 C113 H179 . . 109.5 ?
C112 C113 H169 . . 109.5 ?
H178 C113 H169 . . 109.5 ?
H179 C113 H169 . . 109.5 ?
C107 C114 H172 . . 109.5 ?
C107 C114 H171 . . 109.5 ?
H172 C114 H171 . . 109.5 ?
C107 C114 H170 . . 109.5 ?
H172 C114 H170 . . 109.5 ?
H171 C114 H170 . . 109.5 ?
C119 C115 C116 . . 108.9(6) ?
C119 C115 C109 . . 102.5(5) ?
C116 C115 C109 . . 113.2(5) ?
C119 C115 C117 . . 110.4(5) ?
C116 C115 C117 . . 111.1(7) ?
C109 C115 C117 . . 110.4(5) ?
C115 C116 H175 . . 109.5 ?
C115 C116 H176 . . 109.5 ?
H175 C116 H176 . . 109.5 ?
C115 C116 H174 . . 109.5 ?
H175 C116 H174 . . 109.5 ?
H176 C116 H174 . . 109.5 ?
C118 C117 C115 . . 115.9(8) ?
C118 C117 H185 . . 108.3 ?
C115 C117 H185 . . 108.3 ?
C118 C117 H177 . . 108.3 ?
C115 C117 H177 . . 108.3 ?
H185 C117 H177 . . 107.4 ?
C112 C118 C117 . . 121.3(7) ?
C112 C118 H183 . . 107.0 ?
C117 C118 H183 . . 107.0 ?
C112 C118 H184 . . 107.0 ?
C117 C118 H184 . . 107.0 ?
H183 C118 H184 . . 106.7 ?
C115 C119 C120 . . 104.5(4) ?
C115 C119 H189 . . 110.9 ?
C120 C119 H189 . . 110.9 ?
C115 C119 H188 . . 110.9 ?
C120 C119 H188 . . 110.9 ?
H189 C119 H188 . . 108.9 ?
C119 C120 C108 . . 103.3(4) ?
C119 C120 H187 . . 111.1 ?
C108 C120 H187 . . 111.1 ?
C119 C120 H186 . . 111.1 ?
C108 C120 H186 . . 111.1 ?
H187 C120 H186 . . 109.1 ?
C122 C121 H215 . . 109.5 ?
C122 C121 H214 . . 109.5 ?
H215 C121 H214 . . 109.5 ?
C122 C121 H193 . . 109.5 ?
H215 C121 H193 . . 109.5 ?
H214 C121 H193 . . 109.5 ?
O18 C122 C121 . . 105.4(4) ?
O18 C122 C129 . . 107.7(3) ?
C121 C122 C129 . . 109.1(4) ?
O18 C122 C123 . . 110.0(3) ?
C121 C122 C123 . . 116.4(4) ?
C129 C122 C123 . . 107.9(4) ?
C122 C123 C135 . . 114.2(4) ?
C122 C123 C124 . . 121.4(4) ?
C135 C123 C124 . . 104.3(4) ?
C122 C123 H213 . . 105.2 ?
C135 C123 H213 . . 105.2 ?
C124 C123 H213 . . 105.2 ?
C125 C124 C132 . . 116.4(5) ?
C125 C124 C123 . . 119.3(4) ?
C132 C124 C123 . . 106.8(4) ?
C125 C124 H196 . . 104.2 ?
C132 C124 H196 . . 104.2 ?
C123 C124 H196 . . 104.2 ?
C126 C125 C124 . . 116.6(4) ?
C126 C125 H211 . . 108.1 ?
C124 C125 H211 . . 108.1 ?
C126 C125 H212 . . 108.1 ?
C124 C125 H212 . . 108.1 ?
H211 C125 H212 . . 107.3 ?
C127 C126 C125 . . 132.0(6) ?
C127 C126 H210 . . 114.0 ?
C125 C126 H210 . . 114.0 ?
C126 C127 C128 . . 119.8(6) ?
C126 C127 C130 . . 127.0(5) ?
C128 C127 C130 . . 113.2(5) ?
C127 C128 H208 . . 109.5 ?
C127 C128 H209 . . 109.5 ?
H208 C128 H209 . . 109.5 ?
C127 C128 H194 . . 109.5 ?
H208 C128 H194 . . 109.5 ?
H209 C128 H194 . . 109.5 ?
O17 C129 C122 . . 110.7(4) ?
O17 C129 H216 . . 109.5 ?
C122 C129 H216 . . 109.5 ?
O17 C129 H195 . . 109.5 ?
C122 C129 H195 . . 109.5 ?
H216 C129 H195 . . 108.1 ?
C127 C130 C131 . . 118.7(5) ?
C127 C130 H207 . . 107.6 ?
C131 C130 H207 . . 107.6 ?
C127 C130 H206 . . 107.6 ?
C131 C130 H206 . . 107.6 ?
H207 C130 H206 . . 107.1 ?
C132 C131 C130 . . 117.6(5) ?
C132 C131 H205 . . 107.9 ?
C130 C131 H205 . . 107.9 ?
C132 C131 H197 . . 107.9 ?
C130 C131 H197 . . 107.9 ?
H205 C131 H197 . . 107.2 ?
C133 C132 C131 . . 109.5(5) ?
C133 C132 C134 . . 110.6(5) ?
C131 C132 C134 . . 110.7(5) ?
C133 C132 C124 . . 113.3(5) ?
C131 C132 C124 . . 111.9(4) ?
C134 C132 C124 . . 100.6(4) ?
C132 C133 H199 . . 109.5 ?
C132 C133 H200 . . 109.5 ?
H199 C133 H200 . . 109.5 ?
C132 C133 H198 . . 109.5 ?
H199 C133 H198 . . 109.5 ?
H200 C133 H198 . . 109.5 ?
C132 C134 C135 . . 104.7(5) ?
C132 C134 H203 . . 110.8 ?
C135 C134 H203 . . 110.8 ?
C132 C134 H204 . . 110.8 ?
C135 C134 H204 . . 110.8 ?
H203 C134 H204 . . 108.9 ?
C134 C135 C123 . . 104.5(5) ?
C134 C135 H201 . . 110.9 ?
C123 C135 H201 . . 110.9 ?
C134 C135 H202 . . 110.9 ?
C123 C135 H202 . . 110.9 ?
H201 C135 H202 . . 108.9 ?
C137 C136 H230 . . 109.5 ?
C137 C136 H229 . . 109.5 ?
H230 C136 H229 . . 109.5 ?
C137 C136 H217 . . 109.5 ?
H230 C136 H217 . . 109.5 ?
H229 C136 H217 . . 109.5 ?
C138 C137 C149 . . 127.3(5) ?
C138 C137 C136 . . 119.7(5) ?
C149 C137 C136 . . 112.9(5) ?
C137 C138 C139 . . 132.1(5) ?
C137 C138 H226 . . 114.0 ?
C139 C138 H226 . . 114.0 ?
C138 C139 C140 . . 115.8(5) ?
C138 C139 H228 . . 108.3 ?
C140 C139 H228 . . 108.3 ?
C138 C139 H227 . . 108.3 ?
C140 C139 H227 . . 108.3 ?
H228 C139 H227 . . 107.4 ?
C139 C140 C145 . . 116.1(4) ?
C139 C140 C141 . . 118.2(4) ?
C145 C140 C141 . . 107.1(4) ?
C139 C140 H221 . . 104.7 ?
C145 C140 H221 . . 104.7 ?
C141 C140 H221 . . 104.7 ?
C142 C141 C147 . . 113.6(4) ?
C142 C141 C140 . . 122.2(4) ?
C147 C141 C140 . . 103.9(4) ?
C142 C141 H220 . . 105.2 ?
C147 C141 H220 . . 105.2 ?
C140 C141 H220 . . 105.2 ?
O20 C142 C143 . . 105.8(4) ?
O20 C142 C144 . . 108.2(4) ?
C143 C142 C144 . . 109.3(4) ?
O20 C142 C141 . . 109.5(3) ?
C143 C142 C141 . . 116.4(4) ?
C144 C142 C141 . . 107.4(3) ?
C142 C143 H238 . . 109.5 ?
C142 C143 H239 . . 109.5 ?
H238 C143 H239 . . 109.5 ?
C142 C143 H218 . . 109.5 ?
H238 C143 H218 . . 109.5 ?
H239 C143 H218 . . 109.5 ?
O19 C144 C142 . . 109.6(4) ?
O19 C144 H219 . . 109.7 ?
C142 C144 H219 . . 109.7 ?
O19 C144 H240 . . 109.7 ?
C142 C144 H240 . . 109.7 ?
H219 C144 H240 . . 108.2 ?
C150 C145 C146 . . 110.2(5) ?
C150 C145 C148 . . 109.8(5) ?
C146 C145 C148 . . 110.2(5) ?
C150 C145 C140 . . 114.5(5) ?
C146 C145 C140 . . 100.3(4) ?
C148 C145 C140 . . 111.4(4) ?
C145 C146 C147 . . 104.3(5) ?
C145 C146 H222 . . 110.9 ?
C147 C146 H222 . . 110.9 ?
C145 C146 H223 . . 110.9 ?
C147 C146 H223 . . 110.9 ?
H222 C146 H223 . . 108.9 ?
C146 C147 C141 . . 104.1(4) ?
C146 C147 H224 . . 110.9 ?
C141 C147 H224 . . 110.9 ?
C146 C147 H225 . . 110.9 ?
C141 C147 H225 . . 110.9 ?
H224 C147 H225 . . 109.0 ?
C149 C148 C145 . . 117.2(5) ?
C149 C148 H233 . . 108.0 ?
C145 C148 H233 . . 108.0 ?
C149 C148 H234 . . 108.0 ?
C145 C148 H234 . . 108.0 ?
H233 C148 H234 . . 107.2 ?
C137 C149 C148 . . 118.1(6) ?
C137 C149 H232 . . 107.8 ?
C148 C149 H232 . . 107.8 ?
C137 C149 H231 . . 107.8 ?
C148 C149 H231 . . 107.8 ?
H232 C149 H231 . . 107.1 ?
C145 C150 H236 . . 109.5 ?
C145 C150 H235 . . 109.5 ?
H236 C150 H235 . . 109.5 ?
C145 C150 H237 . . 109.5 ?
H236 C150 H237 . . 109.5 ?
H235 C150 H237 . . 109.5 ?
O21 C151 C152 . . 110.6(4) ?
O21 C151 H264 . . 109.5 ?
C152 C151 H264 . . 109.5 ?
O21 C151 H241 . . 109.5 ?
C152 C151 H241 . . 109.5 ?
H264 C151 H241 . . 108.1 ?
O22 C152 C159 . . 105.2(3) ?
O22 C152 C151 . . 108.5(3) ?
C159 C152 C151 . . 109.8(4) ?
O22 C152 C153 . . 110.2(3) ?
C159 C152 C153 . . 116.0(4) ?
C151 C152 C153 . . 107.1(3) ?
C152 C153 C160 . . 113.3(4) ?
C152 C153 C154 . . 121.5(3) ?
C160 C153 C154 . . 104.4(4) ?
C152 C153 H263 . . 105.5 ?
C160 C153 H263 . . 105.5 ?
C154 C153 H263 . . 105.5 ?
C155 C154 C162 . . 116.1(4) ?
C155 C154 C153 . . 119.7(3) ?
C162 C154 C153 . . 106.7(4) ?
C155 C154 H247 . . 104.2 ?
C162 C154 H247 . . 104.2 ?
C153 C154 H247 . . 104.2 ?
C156 C155 C154 . . 115.3(4) ?
C156 C155 H248 . . 108.4 ?
C154 C155 H248 . . 108.4 ?
C156 C155 H249 . . 108.4 ?
C154 C155 H249 . . 108.4 ?
H248 C155 H249 . . 107.5 ?
C157 C156 C155 . . 129.7(5) ?
C157 C156 H256 . . 115.2 ?
C155 C156 H256 . . 115.2 ?
C156 C157 C163 . . 127.0(5) ?
C156 C157 C158 . . 119.6(5) ?
C163 C157 C158 . . 113.3(5) ?
C157 C158 H254 . . 109.5 ?
C157 C158 H255 . . 109.5 ?
H254 C158 H255 . . 109.5 ?
C157 C158 H242 . . 109.5 ?
H254 C158 H242 . . 109.5 ?
H255 C158 H242 . . 109.5 ?
C152 C159 H245 . . 109.5 ?
C152 C159 H244 . . 109.5 ?
H245 C159 H244 . . 109.5 ?
C152 C159 H243 . . 109.5 ?
H245 C159 H243 . . 109.5 ?
H244 C159 H243 . . 109.5 ?
C161 C160 C153 . . 104.7(4) ?
C161 C160 H261 . . 110.8 ?
C153 C160 H261 . . 110.8 ?
C161 C160 H262 . . 110.8 ?
C153 C160 H262 . . 110.8 ?
H261 C160 H262 . . 108.9 ?
C162 C161 C160 . . 105.0(4) ?
C162 C161 H260 . . 110.7 ?
C160 C161 H260 . . 110.7 ?
C162 C161 H246 . . 110.7 ?
C160 C161 H246 . . 110.7 ?
H260 C161 H246 . . 108.8 ?
C161 C162 C165 . . 109.5(5) ?
C161 C162 C164 . . 109.9(4) ?
C165 C162 C164 . . 110.4(5) ?
C161 C162 C154 . . 101.4(4) ?
C165 C162 C154 . . 114.3(4) ?
C164 C162 C154 . . 111.0(4) ?
C157 C163 C164 . . 117.3(5) ?
C157 C163 H253 . . 108.0 ?
C164 C163 H253 . . 108.0 ?
C157 C163 H250 . . 108.0 ?
C164 C163 H250 . . 108.0 ?
H253 C163 H250 . . 107.2 ?
C163 C164 C162 . . 116.1(4) ?
C163 C164 H252 . . 108.3 ?
C162 C164 H252 . . 108.3 ?
C163 C164 H251 . . 108.3 ?
C162 C164 H251 . . 108.3 ?
H252 C164 H251 . . 107.4 ?
C162 C165 H258 . . 109.5 ?
C162 C165 H257 . . 109.5 ?
H258 C165 H257 . . 109.5 ?
C162 C165 H259 . . 109.5 ?
H258 C165 H259 . . 109.5 ?
H257 C165 H259 . . 109.5 ?
C167 C166 H283 . . 109.5 ?
C167 C166 H284 . . 109.5 ?
H283 C166 H284 . . 109.5 ?
C167 C166 H265 . . 109.5 ?
H283 C166 H265 . . 109.5 ?
H284 C166 H265 . . 109.5 ?
C168 C167 C166 . . 119.8(6) ?
C168 C167 C180 . . 126.5(5) ?
C166 C167 C180 . . 113.7(5) ?
C167 C168 C169 . . 130.1(5) ?
C167 C168 H285 . . 114.9 ?
C169 C168 H285 . . 114.9 ?
C168 C169 C170 . . 114.8(4) ?
C168 C169 H287 . . 108.6 ?
C170 C169 H287 . . 108.6 ?
C168 C169 H286 . . 108.6 ?
C170 C169 H286 . . 108.6 ?
H287 C169 H286 . . 107.6 ?
C169 C170 C175 . . 116.2(4) ?
C169 C170 C171 . . 119.7(3) ?
C175 C170 C171 . . 106.0(4) ?
C169 C170 H271 . . 104.4 ?
C175 C170 H271 . . 104.4 ?
C171 C170 H271 . . 104.4 ?
C178 C171 C172 . . 114.6(4) ?
C178 C171 C170 . . 104.4(3) ?
C172 C171 C170 . . 120.9(3) ?
C178 C171 H288 . . 105.2 ?
C172 C171 H288 . . 105.2 ?
C170 C171 H288 . . 105.2 ?
O24 C172 C174 . . 104.7(3) ?
O24 C172 C173 . . 109.0(3) ?
C174 C172 C173 . . 109.5(3) ?
O24 C172 C171 . . 111.0(3) ?
C174 C172 C171 . . 116.1(3) ?
C173 C172 C171 . . 106.4(3) ?
O23 C173 C172 . . 110.0(4) ?
O23 C173 H267 . . 109.7 ?
C172 C173 H267 . . 109.7 ?
O23 C173 H266 . . 109.7 ?
C172 C173 H266 . . 109.7 ?
H267 C173 H266 . . 108.2 ?
C172 C174 H268 . . 109.5 ?
C172 C174 H270 . . 109.5 ?
H268 C174 H270 . . 109.5 ?
C172 C174 H269 . . 109.5 ?
H268 C174 H269 . . 109.5 ?
H270 C174 H269 . . 109.5 ?
C176 C175 C177 . . 109.6(5) ?
C176 C175 C179 . . 110.8(4) ?
C177 C175 C179 . . 109.9(4) ?
C176 C175 C170 . . 114.0(4) ?
C177 C175 C170 . . 101.4(4) ?
C179 C175 C170 . . 110.7(4) ?
C175 C176 H273 . . 109.5 ?
C175 C176 H274 . . 109.5 ?
H273 C176 H274 . . 109.5 ?
C175 C176 H272 . . 109.5 ?
H273 C176 H272 . . 109.5 ?
H274 C176 H272 . . 109.5 ?
C178 C177 C175 . . 104.8(4) ?
C178 C177 H276 . . 110.8 ?
C175 C177 H276 . . 110.8 ?
C178 C177 H275 . . 110.8 ?
C175 C177 H275 . . 110.8 ?
H276 C177 H275 . . 108.9 ?
C177 C178 C171 . . 105.9(4) ?
C177 C178 H277 . . 110.6 ?
C171 C178 H277 . . 110.6 ?
C177 C178 H278 . . 110.6 ?
C171 C178 H278 . . 110.6 ?
H277 C178 H278 . . 108.7 ?
C180 C179 C175 . . 116.3(4) ?
C180 C179 H279 . . 108.2 ?
C175 C179 H279 . . 108.2 ?
C180 C179 H280 . . 108.2 ?
C175 C179 H280 . . 108.2 ?
H279 C179 H280 . . 107.4 ?
C167 C180 C179 . . 118.2(5) ?
C167 C180 H281 . . 107.8 ?
C179 C180 H281 . . 107.8 ?
C167 C180 H282 . . 107.8 ?
C179 C180 H282 . . 107.8 ?
H281 C180 H282 . . 107.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O00H H312 . 1.03(9) ?
O00H H313 . 0.77(9) ?
O00L H305 . 0.91(9) ?
O00L H306 . 0.88(10) ?
O00M H317 . 0.84(8) ?
O00M H318 . 0.83(8) ?
O00P H298 . 0.84(8) ?
O00P H299 . 0.90(8) ?
O00Q H310 . 0.81(10) ?
O00Q H311 . 0.88(11) ?
O00T H296 . 0.88(7) ?
O00T H297 . 0.85(8) ?
O1 C8 . 1.430(7) ?
O1 H300 . 0.67(8) ?
O2 C7 . 1.433(5) ?
O2 H301 . 1.02(8) ?
O3 C16 . 1.418(5) ?
O3 H302 . 0.95(9) ?
O4 C17 . 1.436(5) ?
O4 H291 . 0.77(6) ?
O5 C38 . 1.429(6) ?
O5 H316 . 0.80(9) ?
O6 C37 . 1.431(5) ?
O6 H323 . 0.92(8) ?
O7 C54 . 1.420(5) ?
O7 H292 . 0.84(6) ?
O8 C47 . 1.441(5) ?
O8 H304 . 0.77(9) ?
O9 C69 . 1.415(6) ?
O9 H307 . 0.77(7) ?
O10 C62 . 1.441(5) ?
O10 H290 . 0.82(7) ?
O11 C84 . 1.422(5) ?
O11 H309 . 0.86(8) ?
O12 C77 . 1.440(5) ?
O12 H308 . 0.68(6) ?
O13 C91 . 1.415(5) ?
O13 H295 . 0.78(7) ?
O14 C92 . 1.444(5) ?
O14 H319 . 1.02(10) ?
O15 C106 . 1.425(5) ?
O15 H322 . 0.95(6) ?
O16 C107 . 1.441(5) ?
O16 H294 . 0.80(6) ?
O17 C129 . 1.416(6) ?
O17 H289 . 0.91(9) ?
O18 C122 . 1.446(5) ?
O18 H321 . 0.90(10) ?
O19 C144 . 1.431(7) ?
O19 H314 . 0.95(7) ?
O20 C142 . 1.438(5) ?
O20 H315 . 0.96(10) ?
O21 C151 . 1.424(6) ?
O22 C152 . 1.436(5) ?
O22 H320 . 1.03(7) ?
O23 C173 . 1.433(6) ?
O23 H293 . 0.79(7) ?
O24 C172 . 1.436(6) ?
O24 H303 . 0.89(7) ?
C1 C2 . 1.517(8) ?
C1 H18 . 0.98 ?
C1 H19 . 0.98 ?
C1 H1 . 0.98 ?
C2 C3 . 1.324(8) ?
C2 C10 . 1.503(9) ?
C3 C4 . 1.506(8) ?
C3 H20 . 0.95 ?
C4 C5 . 1.530(6) ?
C4 H22 . 0.99 ?
C4 H21 . 0.99 ?
C5 C12 . 1.541(6) ?
C5 C6 . 1.576(7) ?
C5 H23 . 1.0 ?
C6 C7 . 1.544(7) ?
C6 C14 . 1.556(6) ?
C6 H24 . 1.0 ?
C7 C9 . 1.509(6) ?
C7 C8 . 1.547(6) ?
C8 H3 . 0.99 ?
C8 H2 . 0.99 ?
C9 H5 . 0.98 ?
C9 H4 . 0.98 ?
C9 H6 . 0.98 ?
C10 C11 . 1.525(10) ?
C10 H17 . 0.99 ?
C10 H7 . 0.99 ?
C11 C12 . 1.524(8) ?
C11 H8 . 0.99 ?
C11 H9 . 0.99 ?
C12 C15 . 1.524(9) ?
C12 C13 . 1.552(8) ?
C13 C14 . 1.529(9) ?
C13 H10 . 0.99 ?
C13 H13 . 0.99 ?
C14 H12 . 0.99 ?
C14 H11 . 0.99 ?
C15 H14 . 0.98 ?
C15 H15 . 0.98 ?
C15 H16 . 0.98 ?
C16 C17 . 1.547(6) ?
C16 H47 . 0.99 ?
C16 H48 . 0.99 ?
C17 C24 . 1.520(5) ?
C17 C18 . 1.542(6) ?
C18 C30 . 1.543(7) ?
C18 C19 . 1.592(6) ?
C18 H46 . 1.0 ?
C19 C20 . 1.529(7) ?
C19 C27 . 1.548(7) ?
C19 H29 . 1.0 ?
C20 C21 . 1.518(7) ?
C20 H45 . 0.99 ?
C20 H30 . 0.99 ?
C21 C22 . 1.328(9) ?
C21 H44 . 0.95 ?
C22 C25 . 1.507(14) ?
C22 C23 . 1.507(11) ?
C23 H42 . 0.98 ?
C23 H43 . 0.98 ?
C23 H25 . 0.98 ?
C24 H27 . 0.98 ?
C24 H26 . 0.98 ?
C24 H28 . 0.98 ?
C25 C26 . 1.535(14) ?
C25 H41 . 0.99 ?
C25 H31 . 0.99 ?
C26 C27 . 1.525(10) ?
C26 H40 . 0.99 ?
C26 H39 . 0.99 ?
C27 C29 . 1.536(10) ?
C27 C28 . 1.543(9) ?
C28 H33 . 0.98 ?
C28 H32 . 0.98 ?
C28 H34 . 0.98 ?
C29 C30 . 1.534(8) ?
C29 H35 . 0.99 ?
C29 H38 . 0.99 ?
C30 H36 . 0.99 ?
C30 H37 . 0.99 ?
C31 C32 . 1.513(7) ?
C31 H65 . 0.98 ?
C31 H49 . 0.98 ?
C31 H64 . 0.98 ?
C32 C33 . 1.323(8) ?
C32 C39 . 1.507(8) ?
C33 C34 . 1.517(6) ?
C33 H52 . 0.95 ?
C34 C35 . 1.519(6) ?
C34 H66 . 0.99 ?
C34 H67 . 0.99 ?
C35 C41 . 1.549(6) ?
C35 C36 . 1.587(5) ?
C35 H68 . 1.0 ?
C36 C37 . 1.539(7) ?
C36 C43 . 1.557(6) ?
C36 H69 . 1.0 ?
C37 C45 . 1.529(6) ?
C37 C38 . 1.545(5) ?
C38 H50 . 0.99 ?
C38 H51 . 0.99 ?
C39 C40 . 1.526(8) ?
C39 H62 . 0.99 ?
C39 H63 . 0.99 ?
C40 C41 . 1.539(7) ?
C40 H53 . 0.99 ?
C40 H54 . 0.99 ?
C41 C42 . 1.517(7) ?
C41 C44 . 1.526(7) ?
C42 C43 . 1.534(7) ?
C42 H58 . 0.99 ?
C42 H55 . 0.99 ?
C43 H57 . 0.99 ?
C43 H56 . 0.99 ?
C44 H59 . 0.98 ?
C44 H60 . 0.98 ?
C44 H61 . 0.98 ?
C45 H71 . 0.98 ?
C45 H72 . 0.98 ?
C45 H70 . 0.98 ?
C46 C47 . 1.537(5) ?
C46 H77 . 0.98 ?
C46 H78 . 0.98 ?
C46 H73 . 0.98 ?
C47 C54 . 1.533(7) ?
C47 C48 . 1.540(6) ?
C48 C55 . 1.537(6) ?
C48 C49 . 1.576(7) ?
C48 H96 . 1.0 ?
C49 C50 . 1.527(6) ?
C49 C57 . 1.558(6) ?
C49 H81 . 1.0 ?
C50 C51 . 1.504(8) ?
C50 H89 . 0.99 ?
C50 H90 . 0.99 ?
C51 C52 . 1.333(10) ?
C51 H88 . 0.95 ?
C52 C53 . 1.495(11) ?
C52 C58 . 1.501(10) ?
C53 H86 . 0.98 ?
C53 H87 . 0.98 ?
C53 H74 . 0.98 ?
C54 H76 . 0.99 ?
C54 H75 . 0.99 ?
C55 C56 . 1.531(7) ?
C55 H95 . 0.99 ?
C55 H79 . 0.99 ?
C56 C57 . 1.517(8) ?
C56 H94 . 0.99 ?
C56 H80 . 0.99 ?
C57 C59 . 1.537(8) ?
C57 C60 . 1.545(7) ?
C58 C59 . 1.528(10) ?
C58 H83 . 0.99 ?
C58 H82 . 0.99 ?
C59 H85 . 0.99 ?
C59 H84 . 0.99 ?
C60 H91 . 0.98 ?
C60 H92 . 0.98 ?
C60 H93 . 0.98 ?
C61 C62 . 1.535(6) ?
C61 H118 . 0.98 ?
C61 H119 . 0.98 ?
C61 H97 . 0.98 ?
C62 C63 . 1.530(6) ?
C62 C69 . 1.544(6) ?
C63 C70 . 1.546(6) ?
C63 C64 . 1.586(6) ?
C63 H117 . 1.0 ?
C64 C65 . 1.515(8) ?
C64 C72 . 1.556(6) ?
C64 H110 . 1.0 ?
C65 C66 . 1.519(8) ?
C65 H109 . 0.99 ?
C65 H108 . 0.99 ?
C66 C67 . 1.317(10) ?
C66 H107 . 0.95 ?
C67 C68 . 1.513(9) ?
C67 C75 . 1.517(11) ?
C68 H106 . 0.98 ?
C68 H105 . 0.98 ?
C68 H98 . 0.98 ?
C69 H120 . 0.99 ?
C69 H99 . 0.99 ?
C70 C71 . 1.506(7) ?
C70 H116 . 0.99 ?
C70 H100 . 0.99 ?
C71 C72 . 1.524(8) ?
C71 H114 . 0.99 ?
C71 H115 . 0.99 ?
C72 C74 . 1.533(7) ?
C72 C73 . 1.534(7) ?
C73 H102 . 0.98 ?
C73 H103 . 0.98 ?
C73 H101 . 0.98 ?
C74 C75 . 1.520(11) ?
C74 H112 . 0.99 ?
C74 H113 . 0.99 ?
C75 H111 . 0.99 ?
C75 H104 . 0.99 ?
C76 C77 . 1.532(5) ?
C76 H124 . 0.98 ?
C76 H125 . 0.98 ?
C76 H121 . 0.98 ?
C77 C84 . 1.527(6) ?
C77 C78 . 1.536(7) ?
C78 C88 . 1.551(6) ?
C78 C79 . 1.580(7) ?
C78 H126 . 1.0 ?
C79 C80 . 1.530(7) ?
C79 C85 . 1.556(7) ?
C79 H143 . 1.0 ?
C80 C81 . 1.516(7) ?
C80 H135 . 0.99 ?
C80 H136 . 0.99 ?
C81 C82 . 1.321(10) ?
C81 H134 . 0.95 ?
C82 C83 . 1.502(10) ?
C82 C90 . 1.528(14) ?
C83 H137 . 0.98 ?
C83 H138 . 0.98 ?
C83 H122 . 0.98 ?
C84 H123 . 0.99 ?
C84 H144 . 0.99 ?
C85 C87 . 1.519(9) ?
C85 C89 . 1.528(11) ?
C85 C86 . 1.539(9) ?
C86 H127 . 0.98 ?
C86 H128 . 0.98 ?
C86 H129 . 0.98 ?
C87 C88 . 1.526(9) ?
C87 H131 . 0.99 ?
C87 H130 . 0.99 ?
C88 H132 . 0.99 ?
C88 H133 . 0.99 ?
C89 C90 . 1.514(13) ?
C89 H141 . 0.99 ?
C89 H142 . 0.99 ?
C90 H140 . 0.99 ?
C90 H139 . 0.99 ?
C91 C92 . 1.534(6) ?
C91 H168 . 0.99 ?
C91 H145 . 0.99 ?
C92 C105 . 1.534(5) ?
C92 C93 . 1.541(6) ?
C93 C99 . 1.543(6) ?
C93 C94 . 1.575(7) ?
C93 H147 . 1.0 ?
C94 C95 . 1.522(6) ?
C94 C101 . 1.554(7) ?
C94 H155 . 1.0 ?
C95 C96 . 1.505(8) ?
C95 H156 . 0.99 ?
C95 H154 . 0.99 ?
C96 C97 . 1.333(10) ?
C96 H153 . 0.95 ?
C97 C98 . 1.501(9) ?
C97 C103 . 1.531(10) ?
C98 H151 . 0.98 ?
C98 H152 . 0.98 ?
C98 H146 . 0.98 ?
C99 C100 . 1.514(7) ?
C99 H148 . 0.99 ?
C99 H149 . 0.99 ?
C100 C101 . 1.523(7) ?
C100 H163 . 0.99 ?
C100 H164 . 0.99 ?
C101 C102 . 1.530(7) ?
C101 C104 . 1.535(8) ?
C102 C103 . 1.514(10) ?
C102 H159 . 0.99 ?
C102 H158 . 0.99 ?
C103 H157 . 0.99 ?
C103 H150 . 0.99 ?
C104 H160 . 0.98 ?
C104 H161 . 0.98 ?
C104 H162 . 0.98 ?
C105 H165 . 0.98 ?
C105 H166 . 0.98 ?
C105 H167 . 0.98 ?
C106 C107 . 1.533(7) ?
C106 H192 . 0.99 ?
C106 H191 . 0.99 ?
C107 C114 . 1.533(6) ?
C107 C108 . 1.546(6) ?
C108 C120 . 1.543(6) ?
C108 C109 . 1.580(7) ?
C108 H190 . 1.0 ?
C109 C110 . 1.523(7) ?
C109 C115 . 1.539(6) ?
C109 H173 . 1.0 ?
C110 C111 . 1.524(8) ?
C110 H181 . 0.99 ?
C110 H182 . 0.99 ?
C111 C112 . 1.322(10) ?
C111 H180 . 0.95 ?
C112 C118 . 1.489(13) ?
C112 C113 . 1.520(11) ?
C113 H178 . 0.98 ?
C113 H179 . 0.98 ?
C113 H169 . 0.98 ?
C114 H172 . 0.98 ?
C114 H171 . 0.98 ?
C114 H170 . 0.98 ?
C115 C119 . 1.524(10) ?
C115 C116 . 1.537(9) ?
C115 C117 . 1.540(10) ?
C116 H175 . 0.98 ?
C116 H176 . 0.98 ?
C116 H174 . 0.98 ?
C117 C118 . 1.533(14) ?
C117 H185 . 0.99 ?
C117 H177 . 0.99 ?
C118 H183 . 0.99 ?
C118 H184 . 0.99 ?
C119 C120 . 1.529(8) ?
C119 H189 . 0.99 ?
C119 H188 . 0.99 ?
C120 H187 . 0.99 ?
C120 H186 . 0.99 ?
C121 C122 . 1.512(6) ?
C121 H215 . 0.98 ?
C121 H214 . 0.98 ?
C121 H193 . 0.98 ?
C122 C129 . 1.532(6) ?
C122 C123 . 1.539(6) ?
C123 C135 . 1.558(7) ?
C123 C124 . 1.580(7) ?
C123 H213 . 1.0 ?
C124 C125 . 1.521(8) ?
C124 C132 . 1.552(6) ?
C124 H196 . 1.0 ?
C125 C126 . 1.498(7) ?
C125 H211 . 0.99 ?
C125 H212 . 0.99 ?
C126 C127 . 1.330(8) ?
C126 H210 . 0.95 ?
C127 C128 . 1.513(8) ?
C127 C130 . 1.516(9) ?
C128 H208 . 0.98 ?
C128 H209 . 0.98 ?
C128 H194 . 0.98 ?
C129 H216 . 0.99 ?
C129 H195 . 0.99 ?
C130 C131 . 1.527(10) ?
C130 H207 . 0.99 ?
C130 H206 . 0.99 ?
C131 C132 . 1.524(8) ?
C131 H205 . 0.99 ?
C131 H197 . 0.99 ?
C132 C133 . 1.524(8) ?
C132 C134 . 1.532(9) ?
C133 H199 . 0.98 ?
C133 H200 . 0.98 ?
C133 H198 . 0.98 ?
C134 C135 . 1.534(9) ?
C134 H203 . 0.99 ?
C134 H204 . 0.99 ?
C135 H201 . 0.99 ?
C135 H202 . 0.99 ?
C136 C137 . 1.516(7) ?
C136 H230 . 0.98 ?
C136 H229 . 0.98 ?
C136 H217 . 0.98 ?
C137 C138 . 1.333(9) ?
C137 C149 . 1.505(9) ?
C138 C139 . 1.497(7) ?
C138 H226 . 0.95 ?
C139 C140 . 1.531(6) ?
C139 H228 . 0.99 ?
C139 H227 . 0.99 ?
C140 C145 . 1.537(7) ?
C140 C141 . 1.581(6) ?
C140 H221 . 1.0 ?
C141 C142 . 1.551(7) ?
C141 C147 . 1.559(6) ?
C141 H220 . 1.0 ?
C142 C143 . 1.520(6) ?
C142 C144 . 1.533(6) ?
C143 H238 . 0.98 ?
C143 H239 . 0.98 ?
C143 H218 . 0.98 ?
C144 H219 . 0.99 ?
C144 H240 . 0.99 ?
C145 C150 . 1.529(8) ?
C145 C146 . 1.534(8) ?
C145 C148 . 1.536(8) ?
C146 C147 . 1.537(9) ?
C146 H222 . 0.99 ?
C146 H223 . 0.99 ?
C147 H224 . 0.99 ?
C147 H225 . 0.99 ?
C148 C149 . 1.523(9) ?
C148 H233 . 0.99 ?
C148 H234 . 0.99 ?
C149 H232 . 0.99 ?
C149 H231 . 0.99 ?
C150 H236 . 0.98 ?
C150 H235 . 0.98 ?
C150 H237 . 0.98 ?
C151 C152 . 1.536(7) ?
C151 H264 . 0.99 ?
C151 H241 . 0.99 ?
C152 C159 . 1.524(5) ?
C152 C153 . 1.545(6) ?
C153 C160 . 1.561(6) ?
C153 C154 . 1.578(7) ?
C153 H263 . 1.0 ?
C154 C155 . 1.521(6) ?
C154 C162 . 1.547(6) ?
C154 H247 . 1.0 ?
C155 C156 . 1.508(7) ?
C155 H248 . 0.99 ?
C155 H249 . 0.99 ?
C156 C157 . 1.331(8) ?
C156 H256 . 0.95 ?
C157 C163 . 1.511(8) ?
C157 C158 . 1.513(9) ?
C158 H254 . 0.98 ?
C158 H255 . 0.98 ?
C158 H242 . 0.98 ?
C159 H245 . 0.98 ?
C159 H244 . 0.98 ?
C159 H243 . 0.98 ?
C160 C161 . 1.535(8) ?
C160 H261 . 0.99 ?
C160 H262 . 0.99 ?
C161 C162 . 1.527(7) ?
C161 H260 . 0.99 ?
C161 H246 . 0.99 ?
C162 C165 . 1.528(7) ?
C162 C164 . 1.541(8) ?
C163 C164 . 1.530(9) ?
C163 H253 . 0.99 ?
C163 H250 . 0.99 ?
C164 H252 . 0.99 ?
C164 H251 . 0.99 ?
C165 H258 . 0.98 ?
C165 H257 . 0.98 ?
C165 H259 . 0.98 ?
C166 C167 . 1.506(8) ?
C166 H283 . 0.98 ?
C166 H284 . 0.98 ?
C166 H265 . 0.98 ?
C167 C168 . 1.336(7) ?
C167 C180 . 1.507(9) ?
C168 C169 . 1.506(7) ?
C168 H285 . 0.95 ?
C169 C170 . 1.522(6) ?
C169 H287 . 0.99 ?
C169 H286 . 0.99 ?
C170 C175 . 1.559(7) ?
C170 C171 . 1.586(6) ?
C170 H271 . 1.0 ?
C171 C178 . 1.545(7) ?
C171 C172 . 1.547(6) ?
C171 H288 . 1.0 ?
C172 C174 . 1.526(5) ?
C172 C173 . 1.535(6) ?
C173 H267 . 0.99 ?
C173 H266 . 0.99 ?
C174 H268 . 0.98 ?
C174 H270 . 0.98 ?
C174 H269 . 0.98 ?
C175 C176 . 1.525(7) ?
C175 C177 . 1.528(7) ?
C175 C179 . 1.536(7) ?
C176 H273 . 0.98 ?
C176 H274 . 0.98 ?
C176 H272 . 0.98 ?
C177 C178 . 1.525(7) ?
C177 H276 . 0.99 ?
C177 H275 . 0.99 ?
C178 H277 . 0.99 ?
C178 H278 . 0.99 ?
C179 C180 . 1.528(8) ?
C179 H279 . 0.99 ?
C179 H280 . 0.99 ?
C180 H281 . 0.99 ?
C180 H282 . 0.99 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C2 C3 C4 . . . . 1.1(11) ?
C1 C2 C3 C4 . . . . -176.2(6) ?
C2 C3 C4 C5 . . . . -41.3(10) ?
C3 C4 C5 C12 . . . . 65.0(7) ?
C3 C4 C5 C6 . . . . -164.6(5) ?
C4 C5 C6 C7 . . . . -13.8(7) ?
C12 C5 C6 C7 . . . . 120.1(4) ?
C4 C5 C6 C14 . . . . -144.6(5) ?
C12 C5 C6 C14 . . . . -10.7(6) ?
C14 C6 C7 O2 . . . . -169.1(4) ?
C5 C6 C7 O2 . . . . 64.7(5) ?
C14 C6 C7 C9 . . . . 70.3(5) ?
C5 C6 C7 C9 . . . . -55.9(6) ?
C14 C6 C7 C8 . . . . -51.5(5) ?
C5 C6 C7 C8 . . . . -177.7(4) ?
O2 C7 C8 O1 . . . . -54.9(5) ?
C9 C7 C8 O1 . . . . 59.9(5) ?
C6 C7 C8 O1 . . . . -173.6(4) ?
C3 C2 C10 C11 . . . . 39.3(10) ?
C1 C2 C10 C11 . . . . -143.4(6) ?
C2 C10 C11 C12 . . . . -63.9(9) ?
C10 C11 C12 C15 . . . . -54.2(7) ?
C10 C11 C12 C5 . . . . 73.4(7) ?
C10 C11 C12 C13 . . . . -176.7(5) ?
C4 C5 C12 C15 . . . . 51.5(7) ?
C6 C5 C12 C15 . . . . -84.0(5) ?
C4 C5 C12 C11 . . . . -74.4(6) ?
C6 C5 C12 C11 . . . . 150.0(5) ?
C4 C5 C12 C13 . . . . 168.9(5) ?
C6 C5 C12 C13 . . . . 33.4(6) ?
C15 C12 C13 C14 . . . . 75.2(6) ?
C11 C12 C13 C14 . . . . -162.2(5) ?
C5 C12 C13 C14 . . . . -44.5(6) ?
C12 C13 C14 C6 . . . . 39.2(6) ?
C7 C6 C14 C13 . . . . -152.2(5) ?
C5 C6 C14 C13 . . . . -17.2(6) ?
O3 C16 C17 O4 . . . . 59.7(5) ?
O3 C16 C17 C24 . . . . 179.0(4) ?
O3 C16 C17 C18 . . . . -53.9(5) ?
O4 C17 C18 C30 . . . . -166.9(4) ?
C24 C17 C18 C30 . . . . 70.7(5) ?
C16 C17 C18 C30 . . . . -51.5(5) ?
O4 C17 C18 C19 . . . . 65.8(5) ?
C24 C17 C18 C19 . . . . -56.6(6) ?
C16 C17 C18 C19 . . . . -178.8(4) ?
C17 C18 C19 C20 . . . . -4.6(6) ?
C30 C18 C19 C20 . . . . -135.8(4) ?
C17 C18 C19 C27 . . . . 126.5(4) ?
C30 C18 C19 C27 . . . . -4.6(5) ?
C27 C19 C20 C21 . . . . 70.1(6) ?
C18 C19 C20 C21 . . . . -162.8(4) ?
C19 C20 C21 C22 . . . . -40.4(8) ?
C20 C21 C22 C25 . . . . -1.8(12) ?
C20 C21 C22 C23 . . . . -177.3(6) ?
C21 C22 C25 C26 . . . . 39.3(15) ?
C23 C22 C25 C26 . . . . -145.0(9) ?
C22 C25 C26 C27 . . . . -61.4(14) ?
C25 C26 C27 C29 . . . . -175.2(8) ?
C25 C26 C27 C28 . . . . -53.8(10) ?
C25 C26 C27 C19 . . . . 72.9(10) ?
C20 C19 C27 C26 . . . . -80.1(6) ?
C18 C19 C27 C26 . . . . 145.9(5) ?
C20 C19 C27 C29 . . . . 162.3(4) ?
C18 C19 C27 C29 . . . . 28.3(5) ?
C20 C19 C27 C28 . . . . 46.1(8) ?
C18 C19 C27 C28 . . . . -87.9(7) ?
C26 C27 C29 C30 . . . . -159.5(6) ?
C28 C27 C29 C30 . . . . 77.0(6) ?
C19 C27 C29 C30 . . . . -42.5(5) ?
C27 C29 C30 C18 . . . . 39.9(5) ?
C17 C18 C30 C29 . . . . -155.5(4) ?
C19 C18 C30 C29 . . . . -21.0(5) ?
C39 C32 C33 C34 . . . . -1.5(11) ?
C31 C32 C33 C34 . . . . -177.8(6) ?
C32 C33 C34 C35 . . . . -45.1(8) ?
C33 C34 C35 C41 . . . . 70.0(6) ?
C33 C34 C35 C36 . . . . -160.3(4) ?
C34 C35 C36 C37 . . . . -14.5(6) ?
C41 C35 C36 C37 . . . . 119.5(4) ?
C34 C35 C36 C43 . . . . -145.0(4) ?
C41 C35 C36 C43 . . . . -11.0(5) ?
C43 C36 C37 O6 . . . . -171.6(3) ?
C35 C36 C37 O6 . . . . 62.3(4) ?
C43 C36 C37 C45 . . . . 69.2(5) ?
C35 C36 C37 C45 . . . . -56.9(5) ?
C43 C36 C37 C38 . . . . -53.5(4) ?
C35 C36 C37 C38 . . . . -179.6(3) ?
O6 C37 C38 O5 . . . . -56.1(5) ?
C45 C37 C38 O5 . . . . 58.2(5) ?
C36 C37 C38 O5 . . . . -175.7(3) ?
C33 C32 C39 C40 . . . . 46.1(10) ?
C31 C32 C39 C40 . . . . -137.5(6) ?
C32 C39 C40 C41 . . . . -67.4(7) ?
C39 C40 C41 C42 . . . . -177.2(5) ?
C39 C40 C41 C44 . . . . -54.9(6) ?
C39 C40 C41 C35 . . . . 71.1(6) ?
C34 C35 C41 C42 . . . . 168.5(4) ?
C36 C35 C41 C42 . . . . 32.9(5) ?
C34 C35 C41 C44 . . . . 50.4(6) ?
C36 C35 C41 C44 . . . . -85.2(5) ?
C34 C35 C41 C40 . . . . -74.2(5) ?
C36 C35 C41 C40 . . . . 150.2(4) ?
C44 C41 C42 C43 . . . . 77.1(5) ?
C40 C41 C42 C43 . . . . -160.4(4) ?
C35 C41 C42 C43 . . . . -42.9(5) ?
C41 C42 C43 C36 . . . . 36.8(5) ?
C37 C36 C43 C42 . . . . -150.0(4) ?
C35 C36 C43 C42 . . . . -15.1(5) ?
O8 C47 C48 C55 . . . . -165.5(3) ?
C54 C47 C48 C55 . . . . -49.2(4) ?
C46 C47 C48 C55 . . . . 72.7(5) ?
O8 C47 C48 C49 . . . . 67.3(4) ?
C54 C47 C48 C49 . . . . -176.4(3) ?
C46 C47 C48 C49 . . . . -54.5(5) ?
C55 C48 C49 C50 . . . . -132.7(4) ?
C47 C48 C49 C50 . . . . -1.3(6) ?
C55 C48 C49 C57 . . . . -1.8(4) ?
C47 C48 C49 C57 . . . . 129.5(4) ?
C57 C49 C50 C51 . . . . 64.3(6) ?
C48 C49 C50 C51 . . . . -168.6(4) ?
C49 C50 C51 C52 . . . . -33.4(11) ?
C50 C51 C52 C53 . . . . -176.6(9) ?
C50 C51 C52 C58 . . . . -2.8(16) ?
O8 C47 C54 O7 . . . . 63.7(4) ?
C46 C47 C54 O7 . . . . -177.9(3) ?
C48 C47 C54 O7 . . . . -50.5(4) ?
C47 C48 C55 C56 . . . . -159.0(4) ?
C49 C48 C55 C56 . . . . -23.8(4) ?
C48 C55 C56 C57 . . . . 41.8(4) ?
C55 C56 C57 C59 . . . . -160.6(4) ?
C55 C56 C57 C60 . . . . 77.5(5) ?
C55 C56 C57 C49 . . . . -42.2(5) ?
C50 C49 C57 C56 . . . . 160.8(4) ?
C48 C49 C57 C56 . . . . 26.9(4) ?
C50 C49 C57 C59 . . . . -80.7(6) ?
C48 C49 C57 C59 . . . . 145.4(4) ?
C50 C49 C57 C60 . . . . 43.6(6) ?
C48 C49 C57 C60 . . . . -90.3(5) ?
C51 C52 C58 C59 . . . . 33.1(15) ?
C53 C52 C58 C59 . . . . -152.8(9) ?
C52 C58 C59 C57 . . . . -55.9(10) ?
C56 C57 C59 C58 . . . . -172.5(5) ?
C60 C57 C59 C58 . . . . -51.2(7) ?
C49 C57 C59 C58 . . . . 74.4(7) ?
O10 C62 C63 C70 . . . . -165.3(4) ?
C61 C62 C63 C70 . . . . 72.9(5) ?
C69 C62 C63 C70 . . . . -48.9(5) ?
O10 C62 C63 C64 . . . . 67.5(4) ?
C61 C62 C63 C64 . . . . -54.2(5) ?
C69 C62 C63 C64 . . . . -176.0(3) ?
C62 C63 C64 C65 . . . . -1.5(6) ?
C70 C63 C64 C65 . . . . -133.0(4) ?
C62 C63 C64 C72 . . . . 129.9(4) ?
C70 C63 C64 C72 . . . . -1.6(5) ?
C72 C64 C65 C66 . . . . 64.9(6) ?
C63 C64 C65 C66 . . . . -168.1(4) ?
C64 C65 C66 C67 . . . . -33.9(11) ?
C65 C66 C67 C68 . . . . -175.8(10) ?
C65 C66 C67 C75 . . . . -1.8(16) ?
O10 C62 C69 O9 . . . . 64.2(5) ?
C63 C62 C69 O9 . . . . -50.5(5) ?
C61 C62 C69 O9 . . . . -178.1(4) ?
C62 C63 C70 C71 . . . . -159.1(4) ?
C64 C63 C70 C71 . . . . -24.1(5) ?
C63 C70 C71 C72 . . . . 41.8(5) ?
C70 C71 C72 C74 . . . . -160.5(4) ?
C70 C71 C72 C73 . . . . 77.2(5) ?
C70 C71 C72 C64 . . . . -42.2(5) ?
C65 C64 C72 C71 . . . . 160.1(4) ?
C63 C64 C72 C71 . . . . 26.3(5) ?
C65 C64 C72 C74 . . . . -81.0(6) ?
C63 C64 C72 C74 . . . . 145.2(5) ?
C65 C64 C72 C73 . . . . 42.7(6) ?
C63 C64 C72 C73 . . . . -91.1(5) ?
C71 C72 C74 C75 . . . . -172.6(6) ?
C73 C72 C74 C75 . . . . -50.8(7) ?
C64 C72 C74 C75 . . . . 74.0(7) ?
C66 C67 C75 C74 . . . . 32.4(14) ?
C68 C67 C75 C74 . . . . -153.2(9) ?
C72 C74 C75 C67 . . . . -55.8(10) ?
O12 C77 C78 C88 . . . . -167.7(4) ?
C84 C77 C78 C88 . . . . -51.9(5) ?
C76 C77 C78 C88 . . . . 70.7(5) ?
O12 C77 C78 C79 . . . . 65.5(4) ?
C84 C77 C78 C79 . . . . -178.7(3) ?
C76 C77 C78 C79 . . . . -56.0(5) ?
C77 C78 C79 C80 . . . . -4.6(6) ?
C88 C78 C79 C80 . . . . -135.6(4) ?
C77 C78 C79 C85 . . . . 126.8(4) ?
C88 C78 C79 C85 . . . . -4.2(5) ?
C85 C79 C80 C81 . . . . 70.3(6) ?
C78 C79 C80 C81 . . . . -162.2(4) ?
C79 C80 C81 C82 . . . . -41.9(8) ?
C80 C81 C82 C83 . . . . -177.4(6) ?
C80 C81 C82 C90 . . . . 0.5(12) ?
O12 C77 C84 O11 . . . . 60.4(5) ?
C76 C77 C84 O11 . . . . 179.0(4) ?
C78 C77 C84 O11 . . . . -53.4(5) ?
C80 C79 C85 C87 . . . . 162.7(4) ?
C78 C79 C85 C87 . . . . 28.3(5) ?
C80 C79 C85 C89 . . . . -79.5(7) ?
C78 C79 C85 C89 . . . . 146.2(6) ?
C80 C79 C85 C86 . . . . 46.3(7) ?
C78 C79 C85 C86 . . . . -88.1(6) ?
C89 C85 C87 C88 . . . . -160.2(6) ?
C86 C85 C87 C88 . . . . 76.5(6) ?
C79 C85 C87 C88 . . . . -42.6(5) ?
C85 C87 C88 C78 . . . . 40.5(5) ?
C77 C78 C88 C87 . . . . -156.0(4) ?
C79 C78 C88 C87 . . . . -21.5(5) ?
C87 C85 C89 C90 . . . . -175.7(8) ?
C86 C85 C89 C90 . . . . -54.4(11) ?
C79 C85 C89 C90 . . . . 71.7(10) ?
C85 C89 C90 C82 . . . . -60.1(15) ?
C81 C82 C90 C89 . . . . 37.6(16) ?
C83 C82 C90 C89 . . . . -144.4(10) ?
O13 C91 C92 O14 . . . . 64.2(5) ?
O13 C91 C92 C105 . . . . -177.8(4) ?
O13 C91 C92 C93 . . . . -50.1(5) ?
O14 C92 C93 C99 . . . . -165.3(4) ?
C91 C92 C93 C99 . . . . -49.2(5) ?
C105 C92 C93 C99 . . . . 72.9(5) ?
O14 C92 C93 C94 . . . . 67.8(5) ?
C91 C92 C93 C94 . . . . -176.1(4) ?
C105 C92 C93 C94 . . . . -54.1(5) ?
C92 C93 C94 C95 . . . . -1.5(6) ?
C99 C93 C94 C95 . . . . -132.7(4) ?
C92 C93 C94 C101 . . . . 129.5(4) ?
C99 C93 C94 C101 . . . . -1.7(4) ?
C101 C94 C95 C96 . . . . 65.4(6) ?
C93 C94 C95 C96 . . . . -167.4(5) ?
C94 C95 C96 C97 . . . . -34.2(12) ?
C95 C96 C97 C98 . . . . -174.5(10) ?
C95 C96 C97 C103 . . . . -2.0(16) ?
C92 C93 C99 C100 . . . . -158.6(4) ?
C94 C93 C99 C100 . . . . -23.8(4) ?
C93 C99 C100 C101 . . . . 41.4(5) ?
C99 C100 C101 C102 . . . . -159.7(5) ?
C99 C100 C101 C104 . . . . 77.5(5) ?
C99 C100 C101 C94 . . . . -41.8(5) ?
C95 C94 C101 C100 . . . . 160.1(4) ?
C93 C94 C101 C100 . . . . 26.2(4) ?
C95 C94 C101 C102 . . . . -81.9(5) ?
C93 C94 C101 C102 . . . . 144.3(4) ?
C95 C94 C101 C104 . . . . 43.4(6) ?
C93 C94 C101 C104 . . . . -90.5(5) ?
C100 C101 C102 C103 . . . . -171.9(6) ?
C104 C101 C102 C103 . . . . -50.6(8) ?
C94 C101 C102 C103 . . . . 75.2(8) ?
C101 C102 C103 C97 . . . . -56.5(10) ?
C96 C97 C103 C102 . . . . 32.9(15) ?
C98 C97 C103 C102 . . . . -154.1(9) ?
O15 C106 C107 O16 . . . . 60.9(4) ?
O15 C106 C107 C114 . . . . 178.9(4) ?
O15 C106 C107 C108 . . . . -53.4(5) ?
O16 C107 C108 C120 . . . . -167.1(4) ?
C106 C107 C108 C120 . . . . -51.3(5) ?
C114 C107 C108 C120 . . . . 71.8(5) ?
O16 C107 C108 C109 . . . . 65.7(5) ?
C106 C107 C108 C109 . . . . -178.6(3) ?
C114 C107 C108 C109 . . . . -55.5(5) ?
C120 C108 C109 C110 . . . . -136.1(4) ?
C107 C108 C109 C110 . . . . -5.3(6) ?
C120 C108 C109 C115 . . . . -4.0(5) ?
C107 C108 C109 C115 . . . . 126.8(4) ?
C115 C109 C110 C111 . . . . 69.4(6) ?
C108 C109 C110 C111 . . . . -162.9(4) ?
C109 C110 C111 C112 . . . . -39.3(8) ?
C110 C111 C112 C118 . . . . -2.2(13) ?
C110 C111 C112 C113 . . . . -178.6(6) ?
C110 C109 C115 C119 . . . . 162.5(4) ?
C108 C109 C115 C119 . . . . 28.1(5) ?
C110 C109 C115 C116 . . . . 45.3(8) ?
C108 C109 C115 C116 . . . . -89.1(7) ?
C110 C109 C115 C117 . . . . -79.9(7) ?
C108 C109 C115 C117 . . . . 145.7(6) ?
C119 C115 C117 C118 . . . . -176.0(8) ?
C116 C115 C117 C118 . . . . -55.0(10) ?
C109 C115 C117 C118 . . . . 71.4(10) ?
C111 C112 C118 C117 . . . . 39.6(17) ?
C113 C112 C118 C117 . . . . -143.9(10) ?
C115 C117 C118 C112 . . . . -60.5(15) ?
C116 C115 C119 C120 . . . . 77.6(6) ?
C109 C115 C119 C120 . . . . -42.6(5) ?
C117 C115 C119 C120 . . . . -160.2(6) ?
C115 C119 C120 C108 . . . . 40.1(5) ?
C107 C108 C120 C119 . . . . -156.4(4) ?
C109 C108 C120 C119 . . . . -21.6(5) ?
O18 C122 C123 C135 . . . . -169.3(4) ?
C121 C122 C123 C135 . . . . 71.0(6) ?
C129 C122 C123 C135 . . . . -52.0(5) ?
O18 C122 C123 C124 . . . . 64.4(5) ?
C121 C122 C123 C124 . . . . -55.3(6) ?
C129 C122 C123 C124 . . . . -178.3(4) ?
C122 C123 C124 C125 . . . . -14.0(6) ?
C135 C123 C124 C125 . . . . -144.7(5) ?
C122 C123 C124 C132 . . . . 120.5(4) ?
C135 C123 C124 C132 . . . . -10.2(5) ?
C132 C124 C125 C126 . . . . 64.8(6) ?
C123 C124 C125 C126 . . . . -164.9(5) ?
C124 C125 C126 C127 . . . . -41.2(9) ?
C125 C126 C127 C128 . . . . -176.4(6) ?
C125 C126 C127 C130 . . . . 1.0(11) ?
O18 C122 C129 O17 . . . . -55.0(4) ?
C121 C122 C129 O17 . . . . 59.0(5) ?
C123 C122 C129 O17 . . . . -173.7(3) ?
C126 C127 C130 C131 . . . . 38.9(9) ?
C128 C127 C130 C131 . . . . -143.6(6) ?
C127 C130 C131 C132 . . . . -63.1(8) ?
C130 C131 C132 C133 . . . . -54.3(7) ?
C130 C131 C132 C134 . . . . -176.5(5) ?
C130 C131 C132 C124 . . . . 72.1(7) ?
C125 C124 C132 C133 . . . . 50.8(6) ?
C123 C124 C132 C133 . . . . -85.2(6) ?
C125 C124 C132 C131 . . . . -73.6(6) ?
C123 C124 C132 C131 . . . . 150.4(5) ?
C125 C124 C132 C134 . . . . 168.8(4) ?
C123 C124 C132 C134 . . . . 32.9(5) ?
C133 C132 C134 C135 . . . . 76.1(6) ?
C131 C132 C134 C135 . . . . -162.4(5) ?
C124 C132 C134 C135 . . . . -43.9(6) ?
C132 C134 C135 C123 . . . . 38.5(6) ?
C122 C123 C135 C134 . . . . -151.6(5) ?
C124 C123 C135 C134 . . . . -16.8(6) ?
C149 C137 C138 C139 . . . . 0.7(11) ?
C136 C137 C138 C139 . . . . -175.9(6) ?
C137 C138 C139 C140 . . . . -41.3(9) ?
C138 C139 C140 C145 . . . . 65.7(6) ?
C138 C139 C140 C141 . . . . -164.9(5) ?
C139 C140 C141 C142 . . . . -13.9(7) ?
C145 C140 C141 C142 . . . . 119.5(4) ?
C139 C140 C141 C147 . . . . -144.0(5) ?
C145 C140 C141 C147 . . . . -10.6(5) ?
C147 C141 C142 O20 . . . . -169.5(4) ?
C140 C141 C142 O20 . . . . 64.6(5) ?
C147 C141 C142 C143 . . . . 70.6(5) ?
C140 C141 C142 C143 . . . . -55.3(5) ?
C147 C141 C142 C144 . . . . -52.2(5) ?
C140 C141 C142 C144 . . . . -178.1(4) ?
O20 C142 C144 O19 . . . . -55.6(4) ?
C143 C142 C144 O19 . . . . 59.2(5) ?
C141 C142 C144 O19 . . . . -173.7(3) ?
C139 C140 C145 C150 . . . . 50.4(6) ?
C141 C140 C145 C150 . . . . -84.1(5) ?
C139 C140 C145 C146 . . . . 168.4(5) ?
C141 C140 C145 C146 . . . . 33.9(5) ?
C139 C140 C145 C148 . . . . -74.9(6) ?
C141 C140 C145 C148 . . . . 150.6(5) ?
C150 C145 C146 C147 . . . . 76.0(6) ?
C148 C145 C146 C147 . . . . -162.7(5) ?
C140 C145 C146 C147 . . . . -45.2(6) ?
C145 C146 C147 C141 . . . . 39.4(6) ?
C142 C141 C147 C146 . . . . -152.3(5) ?
C140 C141 C147 C146 . . . . -17.2(6) ?
C150 C145 C148 C149 . . . . -54.6(7) ?
C146 C145 C148 C149 . . . . -176.3(6) ?
C140 C145 C148 C149 . . . . 73.3(7) ?
C138 C137 C149 C148 . . . . 39.7(10) ?
C136 C137 C149 C148 . . . . -143.5(6) ?
C145 C148 C149 C137 . . . . -63.8(8) ?
O21 C151 C152 O22 . . . . -56.1(4) ?
O21 C151 C152 C159 . . . . 58.3(4) ?
O21 C151 C152 C153 . . . . -175.0(3) ?
O22 C152 C153 C160 . . . . -171.5(4) ?
C159 C152 C153 C160 . . . . 69.2(5) ?
C151 C152 C153 C160 . . . . -53.7(5) ?
O22 C152 C153 C154 . . . . 62.9(5) ?
C159 C152 C153 C154 . . . . -56.4(5) ?
C151 C152 C153 C154 . . . . -179.3(3) ?
C152 C153 C154 C155 . . . . -15.5(6) ?
C160 C153 C154 C155 . . . . -145.0(4) ?
C152 C153 C154 C162 . . . . 118.8(4) ?
C160 C153 C154 C162 . . . . -10.7(4) ?
C162 C154 C155 C156 . . . . 70.0(5) ?
C153 C154 C155 C156 . . . . -159.8(4) ?
C154 C155 C156 C157 . . . . -45.0(8) ?
C155 C156 C157 C163 . . . . -1.5(10) ?
C155 C156 C157 C158 . . . . -178.1(6) ?
C152 C153 C160 C161 . . . . -149.6(4) ?
C154 C153 C160 C161 . . . . -15.3(5) ?
C153 C160 C161 C162 . . . . 36.6(5) ?
C160 C161 C162 C165 . . . . 78.5(5) ?
C160 C161 C162 C164 . . . . -160.1(4) ?
C160 C161 C162 C154 . . . . -42.6(5) ?
C155 C154 C162 C161 . . . . 168.7(4) ?
C153 C154 C162 C161 . . . . 32.5(4) ?
C155 C154 C162 C165 . . . . 51.0(6) ?
C153 C154 C162 C165 . . . . -85.2(5) ?
C155 C154 C162 C164 . . . . -74.7(5) ?
C153 C154 C162 C164 . . . . 149.1(4) ?
C156 C157 C163 C164 . . . . 46.4(9) ?
C158 C157 C163 C164 . . . . -136.8(6) ?
C157 C163 C164 C162 . . . . -67.8(7) ?
C161 C162 C164 C163 . . . . -176.7(5) ?
C165 C162 C164 C163 . . . . -55.9(6) ?
C154 C162 C164 C163 . . . . 71.9(6) ?
C166 C167 C168 C169 . . . . -177.9(6) ?
C180 C167 C168 C169 . . . . -0.7(10) ?
C167 C168 C169 C170 . . . . -45.4(8) ?
C168 C169 C170 C175 . . . . 70.4(6) ?
C168 C169 C170 C171 . . . . -160.2(4) ?
C169 C170 C171 C178 . . . . -145.2(4) ?
C175 C170 C171 C178 . . . . -11.4(4) ?
C169 C170 C171 C172 . . . . -14.3(6) ?
C175 C170 C171 C172 . . . . 119.5(4) ?
C178 C171 C172 O24 . . . . -171.7(3) ?
C170 C171 C172 O24 . . . . 62.0(5) ?
C178 C171 C172 C174 . . . . 68.9(5) ?
C170 C171 C172 C174 . . . . -57.4(6) ?
C178 C171 C172 C173 . . . . -53.3(5) ?
C170 C171 C172 C173 . . . . -179.6(4) ?
O24 C172 C173 O23 . . . . -55.9(4) ?
C174 C172 C173 O23 . . . . 58.1(5) ?
C171 C172 C173 O23 . . . . -175.7(4) ?
C169 C170 C175 C176 . . . . 50.7(6) ?
C171 C170 C175 C176 . . . . -85.0(5) ?
C169 C170 C175 C177 . . . . 168.4(4) ?
C171 C170 C175 C177 . . . . 32.7(4) ?
C169 C170 C175 C179 . . . . -75.0(5) ?
C171 C170 C175 C179 . . . . 149.3(4) ?
C176 C175 C177 C178 . . . . 78.5(5) ?
C179 C175 C177 C178 . . . . -159.4(5) ?
C170 C175 C177 C178 . . . . -42.3(5) ?
C175 C177 C178 C171 . . . . 36.2(5) ?
C172 C171 C178 C177 . . . . -149.1(4) ?
C170 C171 C178 C177 . . . . -14.7(5) ?
C176 C175 C179 C180 . . . . -56.2(7) ?
C177 C175 C179 C180 . . . . -177.6(5) ?
C170 C175 C179 C180 . . . . 71.3(6) ?
C168 C167 C180 C179 . . . . 45.6(9) ?
C166 C167 C180 C179 . . . . -137.1(6) ?
C175 C179 C180 C167 . . . . -67.3(8) ?
