#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:22:56 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/80/4038012.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_4038012
loop_
_publ_author_name
'Smith, Jordan N.'
'Brind, Thomasin K.'
'Petrie, Simon B.'
'Grant, Mikaela S.'
'Lucas, Nigel T.'
_publ_section_title
;
 One-Step Synthesis of C2v-Symmetric Resorcin[4]arene
 Tetraethers.
;
_journal_issue                   6
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4574
_journal_page_last               4580
_journal_paper_doi               10.1021/acs.joc.0c00128
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C60 H88 O8, 0.5(C1 H4 O1)'
_chemical_formula_sum            'C60.5 H90 O8.5'
_chemical_formula_weight         953.32
_chemical_name_systematic
;       
2,4,6,8-Tetra(n-heptyl)-3⁴,3⁶,7⁴,7⁶-tetramethoxy-
1,3,5,7(1,3)-tetrabenzenacyclooctaphane-1⁴,1⁶,5⁴,5⁶-tetrol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_code                ntl1925
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                101.411(4)
_cell_angle_beta                 95.612(4)
_cell_angle_gamma                107.980(4)
_cell_formula_units_Z            4
_cell_length_a                   15.8596(7)
_cell_length_b                   18.1191(8)
_cell_length_c                   20.9830(9)
_cell_measurement_reflns_used    9167
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      72.8500
_cell_measurement_theta_min      3.7730
_cell_volume                     5539.7(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Mercury CSD 4.0 (CCDC, 2018)'
_computing_publication_material  'enCIFer 1.7 (CCDC, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.3449
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42293
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         73.071
_diffrn_reflns_theta_min         3.838
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       plate
_exptl_crystal_F_000             2084
_exptl_crystal_preparation
;
Crystals were grown by evaporation of a chloroform/dichloromethane/methanol 
solution at rt.
;
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1415
_refine_ls_number_reflns         21445
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1460P)²+0.7303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14014
_reflns_number_total             21445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00128_si_002.cif
_cod_data_source_block           5g
_cod_depositor_comments
'Adding full bibliography for 4038011--4038014.cif.'
_cod_original_cell_volume        5539.7(4)
_cod_original_formula_sum        'C60.50 H90 O8.50'
_cod_database_code               4038012
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.14762(15) 0.61473(14) 0.11788(11) 0.0450(5) Uani 1 1 d . . . . .
O2 O -0.15936(16) 0.56085(14) 0.01564(11) 0.0464(5) Uani 1 1 d . . . . .
O3 O -0.37669(14) 0.45925(12) 0.01071(10) 0.0405(5) Uani 1 1 d . . . . .
H3O H -0.4230 0.4381 -0.0184 0.049 Uiso 1 1 calc R U . . .
O4 O -0.42809(15) 0.18238(13) 0.00260(13) 0.0487(6) Uani 1 1 d . . . . .
H4O H -0.4712 0.1786 -0.0259 0.058 Uiso 1 1 calc R U . . .
O5 O -0.24503(17) 0.15495(17) -0.00875(13) 0.0593(7) Uani 1 1 d . . . . .
O6 O 0.07022(15) 0.21239(15) 0.07908(11) 0.0479(5) Uani 1 1 d . . . . .
O7 O 0.23384(16) 0.31328(16) 0.17344(13) 0.0516(6) Uani 1 1 d . . . . .
H7O H 0.1942 0.2727 0.1487 0.062 Uiso 1 1 calc R U . . .
O8 O 0.27359(14) 0.58749(14) 0.20103(12) 0.0467(5) Uani 1 1 d . . . . .
H8O H 0.2437 0.6097 0.1812 0.056 Uiso 1 1 calc R U . . .
O9 O 0.65078(14) 0.64848(12) 0.00199(9) 0.0369(4) Uani 1 1 d . . . . .
O10 O 0.6840(2) 0.90788(14) -0.04052(11) 0.0678(9) Uani 1 1 d . . . . .
O11 O 0.57615(15) 0.98709(15) 0.02906(11) 0.0458(5) Uani 1 1 d . . . . .
H11O H 0.6191 0.9747 0.0152 0.055 Uiso 1 1 calc R U . . .
O12 O 0.45630(15) 1.03473(16) 0.22404(12) 0.0487(6) Uani 1 1 d . . . . .
H12O H 0.4680 1.0419 0.2652 0.058 Uiso 1 1 calc R U . . .
O13 O 0.47394(15) 1.04938(14) 0.37605(11) 0.0451(5) Uani 1 1 d . . . . .
O14 O 0.46875(16) 0.80045(15) 0.43145(11) 0.0474(5) Uani 1 1 d . . . . .
O15 O 0.43019(14) 0.68489(14) 0.28565(10) 0.0420(5) Uani 1 1 d . . . . .
H15O H 0.3825 0.6500 0.2636 0.050 Uiso 1 1 calc R U . . .
O16 O 0.53279(13) 0.60418(12) 0.08652(9) 0.0343(4) Uani 1 1 d . . . . .
H16O H 0.5783 0.6147 0.0681 0.041 Uiso 1 1 calc R U . . .
O20 O 0.50944(19) 0.82191(16) 0.12295(15) 0.0644(7) Uani 1 1 d . . . . .
H20 H 0.5558 0.8608 0.1418 0.077 Uiso 1 1 calc R U . . .
C1 C 0.02603(19) 0.56572(17) 0.17274(14) 0.0359(6) Uani 1 1 d . . . . .
C2 C 0.0555(2) 0.58909(18) 0.11645(15) 0.0381(6) Uani 1 1 d . . . . .
C3 C -0.0046(2) 0.58758(18) 0.06369(14) 0.0393(6) Uani 1 1 d . . . . .
H3 H 0.0167 0.6040 0.0263 0.047 Uiso 1 1 calc R U . . .
C4 C -0.0966(2) 0.56198(17) 0.06509(14) 0.0373(6) Uani 1 1 d . . . . .
C5 C -0.1299(2) 0.53680(16) 0.11983(14) 0.0345(6) Uani 1 1 d . . . . .
C6 C -0.06670(19) 0.53987(17) 0.17200(14) 0.0339(6) Uani 1 1 d . . . . .
H6 H -0.0879 0.5234 0.2094 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1803(2) 0.6393(2) 0.06138(17) 0.0524(8) Uani 1 1 d . . . . .
H7A H 0.1547 0.5949 0.0222 0.079 Uiso 1 1 calc R U . . .
H7B H 0.2461 0.6550 0.0685 0.079 Uiso 1 1 calc R U . . .
H7C H 0.1625 0.6849 0.0549 0.079 Uiso 1 1 calc R U . . .
C8 C -0.1288(3) 0.5968(3) -0.03581(18) 0.0594(10) Uani 1 1 d . . . . .
H8A H -0.0865 0.6511 -0.0168 0.089 Uiso 1 1 calc R U . . .
H8B H -0.1802 0.5993 -0.0642 0.089 Uiso 1 1 calc R U . . .
H8C H -0.0985 0.5650 -0.0620 0.089 Uiso 1 1 calc R U . . .
C9 C -0.2306(2) 0.50979(17) 0.11999(14) 0.0351(6) Uani 1 1 d . . . . .
H9 H -0.2555 0.5435 0.0966 0.042 Uiso 1 1 calc R U . . .
C10 C -0.2554(2) 0.52139(18) 0.18939(15) 0.0382(6) Uani 1 1 d . . . . .
H10A H -0.2300 0.4897 0.2141 0.046 Uiso 1 1 calc R U . . .
H10B H -0.2267 0.5784 0.2128 0.046 Uiso 1 1 calc R U . . .
C11 C -0.3560(2) 0.4973(2) 0.19049(16) 0.0421(7) Uani 1 1 d . . . . .
H11A H -0.3836 0.4385 0.1742 0.050 Uiso 1 1 calc R U . . .
H11B H -0.3836 0.5222 0.1602 0.050 Uiso 1 1 calc R U . . .
C12 C -0.3767(2) 0.5224(2) 0.25968(18) 0.0509(8) Uani 1 1 d . . . . .
H12A H -0.3449 0.5008 0.2904 0.061 Uiso 1 1 calc R U . . .
H12B H -0.3524 0.5814 0.2744 0.061 Uiso 1 1 calc R U . . .
C13 C -0.4752(3) 0.4950(3) 0.2645(2) 0.0570(9) Uani 1 1 d . . . . .
H13A H -0.4979 0.4359 0.2557 0.068 Uiso 1 1 calc R U . . .
H13B H -0.5085 0.5105 0.2300 0.068 Uiso 1 1 calc R U . . .
C14 C -0.4952(3) 0.5297(3) 0.3320(2) 0.0666(11) Uani 1 1 d . . . . .
H14A H -0.4631 0.5129 0.3663 0.080 Uiso 1 1 calc R U . . .
H14B H -0.4704 0.5888 0.3414 0.080 Uiso 1 1 calc R U . . .
C15 C -0.5924(3) 0.5057(4) 0.3378(2) 0.0783(13) Uani 1 1 d . . . . .
H15A H -0.6251 0.5207 0.3026 0.094 Uiso 1 1 calc R U . . .
H15B H -0.6168 0.4468 0.3304 0.094 Uiso 1 1 calc R U . . .
C16 C -0.6103(5) 0.5426(6) 0.4027(3) 0.119(3) Uani 1 1 d . . . . .
H16A H -0.5790 0.5275 0.4379 0.179 Uiso 1 1 calc R U . . .
H16B H -0.6751 0.5237 0.4031 0.179 Uiso 1 1 calc R U . . .
H16C H -0.5886 0.6009 0.4097 0.179 Uiso 1 1 calc R U . . .
C17 C -0.27793(19) 0.42304(17) 0.08212(14) 0.0343(6) Uani 1 1 d . . . . .
C18 C -0.35145(19) 0.40051(17) 0.03142(14) 0.0343(6) Uani 1 1 d . . . . .
C19 C -0.39972(19) 0.32050(18) 0.00360(14) 0.0357(6) Uani 1 1 d . . . . .
H19 H -0.4487 0.3061 -0.0316 0.043 Uiso 1 1 calc R U . . .
C20 C -0.37709(19) 0.26091(18) 0.02684(16) 0.0382(6) Uani 1 1 d . . . . .
C21 C -0.30333(19) 0.28113(18) 0.07669(15) 0.0372(6) Uani 1 1 d . . . . .
C22 C -0.25499(19) 0.36165(18) 0.10180(14) 0.0357(6) Uani 1 1 d . . . . .
H22 H -0.2030 0.3759 0.1344 0.043 Uiso 1 1 calc R U . . .
C23 C -0.2820(2) 0.21881(18) 0.10885(16) 0.0399(7) Uani 1 1 d . . . . .
H23 H -0.3257 0.1652 0.0849 0.048 Uiso 1 1 calc R U . . .
C24 C -0.2967(2) 0.23406(19) 0.18081(17) 0.0430(7) Uani 1 1 d . . . . .
H24A H -0.2837 0.1929 0.2009 0.052 Uiso 1 1 calc R U . . .
H24B H -0.2534 0.2867 0.2054 0.052 Uiso 1 1 calc R U . . .
C25 C -0.3913(2) 0.2329(2) 0.18864(19) 0.0497(8) Uani 1 1 d . . . . .
H25A H -0.4083 0.2671 0.1620 0.060 Uiso 1 1 calc R U . . .
H25B H -0.4335 0.1776 0.1708 0.060 Uiso 1 1 calc R U . . .
C26 C -0.4020(3) 0.2614(2) 0.2594(2) 0.0620(10) Uani 1 1 d . . . . .
H26A H -0.3600 0.3167 0.2777 0.074 Uiso 1 1 calc R U . . .
H26B H -0.3861 0.2270 0.2863 0.074 Uiso 1 1 calc R U . . .
C27 C -0.4990(3) 0.2593(3) 0.2639(3) 0.0867(16) Uani 1 1 d . . . . .
H27A H -0.5185 0.2828 0.2288 0.104 Uiso 1 1 calc R U . . .
H27B H -0.5380 0.2026 0.2538 0.104 Uiso 1 1 calc R U . . .
C28 C -0.5159(4) 0.3003(4) 0.3266(3) 0.0909(16) Uani 1 1 d . . . . .
H28A H -0.4780 0.3575 0.3376 0.109 Uiso 1 1 calc R U . A 1
H28B H -0.5797 0.2972 0.3219 0.109 Uiso 1 1 calc R U . A 1
C29 C -0.4969(6) 0.2662(6) 0.3767(5) 0.0677(15) Uani 0.5 1 d . . P B 1
H29A H -0.4309 0.2818 0.3895 0.081 Uiso 0.5 1 calc R U P . .
H29B H -0.5219 0.2073 0.3612 0.081 Uiso 0.5 1 calc R U P . .
C30 C -0.5416(6) 0.2961(5) 0.4430(3) 0.129(3) Uani 1 1 d . . . . .
H30A H -0.4999 0.3473 0.4702 0.193 Uiso 1 1 calc R U . B 1
H30B H -0.5518 0.2559 0.4692 0.193 Uiso 1 1 calc R U . B 1
H30C H -0.5989 0.3024 0.4281 0.193 Uiso 1 1 calc R U . B 1
C31 C -0.1879(2) 0.21727(18) 0.10210(16) 0.0397(7) Uani 1 1 d . . . . .
C32 C -0.1717(2) 0.18444(19) 0.04067(17) 0.0438(7) Uani 1 1 d . . . . .
C33 C -0.0867(2) 0.1821(2) 0.03132(17) 0.0457(7) Uani 1 1 d . . . . .
H33 H -0.0770 0.1600 -0.0111 0.055 Uiso 1 1 calc R U . . .
C34 C -0.0165(2) 0.2124(2) 0.08438(16) 0.0421(7) Uani 1 1 d . . . . .
C35 C -0.0297(2) 0.24402(18) 0.14732(16) 0.0388(6) Uani 1 1 d . . . . .
C36 C -0.1155(2) 0.24597(18) 0.15421(16) 0.0393(6) Uani 1 1 d . . . . .
H36 H -0.1252 0.2680 0.1967 0.047 Uiso 1 1 calc R U . . .
C37 C -0.2414(3) 0.1036(2) -0.06615(18) 0.0558(9) Uani 1 1 d . . . . .
H37A H -0.1970 0.1330 -0.0896 0.084 Uiso 1 1 calc R U . . .
H37B H -0.3007 0.0818 -0.0944 0.084 Uiso 1 1 calc R U . . .
H37C H -0.2239 0.0598 -0.0550 0.084 Uiso 1 1 calc R U . . .
C38 C 0.0848(3) 0.1753(3) 0.01702(18) 0.0598(10) Uani 1 1 d . . . . .
H38A H 0.0439 0.1198 0.0034 0.090 Uiso 1 1 calc R U . . .
H38B H 0.1472 0.1761 0.0206 0.090 Uiso 1 1 calc R U . . .
H38C H 0.0734 0.2043 -0.0158 0.090 Uiso 1 1 calc R U . . .
C39 C 0.0495(2) 0.2758(2) 0.20443(15) 0.0406(7) Uani 1 1 d . . . . .
H39 H 0.0860 0.2396 0.1967 0.049 Uiso 1 1 calc R U . . .
C40 C 0.0212(2) 0.2722(2) 0.27155(17) 0.0498(8) Uani 1 1 d . . . . .
H40A H -0.0139 0.3084 0.2818 0.060 Uiso 1 1 calc R U . C 1
H40B H -0.0184 0.2171 0.2694 0.060 Uiso 1 1 calc R U . C 1
C41 C 0.1015(3) 0.2959(3) 0.3268(2) 0.0621(10) Uani 0.8 1 d . . P D 1
H41A H 0.1453 0.2705 0.3115 0.074 Uiso 0.8 1 calc R U P D 1
H41B H 0.1315 0.3546 0.3375 0.074 Uiso 0.8 1 calc R U P D 1
C42 C 0.0733(5) 0.2707(5) 0.3888(3) 0.092(3) Uani 0.8 1 d D U P D 1
H42A H 0.0445 0.2119 0.3785 0.110 Uiso 0.8 1 calc R U P D 1
H42B H 0.0286 0.2952 0.4037 0.110 Uiso 0.8 1 calc R U P D 1
C43 C 0.1543(5) 0.2965(5) 0.4441(3) 0.096(2) Uani 0.8 1 d D U P D 1
H43A H 0.1369 0.2676 0.4787 0.115 Uiso 0.8 1 calc R U P D 1
H43B H 0.2031 0.2803 0.4261 0.115 Uiso 0.8 1 calc R U P D 1
C44 C 0.1892(5) 0.3827(4) 0.4744(3) 0.094(2) Uani 0.8 1 d D U P D 1
H44A H 0.1410 0.3986 0.4937 0.113 Uiso 0.8 1 calc R U P D 1
H44B H 0.2047 0.4117 0.4395 0.113 Uiso 0.8 1 calc R U P D 1
C45 C 0.2715(6) 0.4087(5) 0.5278(4) 0.117(3) Uani 0.8 1 d D U P D 1
H45A H 0.2588 0.3769 0.5612 0.140 Uiso 0.8 1 calc R U P D 1
H45B H 0.3227 0.3995 0.5083 0.140 Uiso 0.8 1 calc R U P D 1
C46 C 0.2954(7) 0.4967(5) 0.5603(4) 0.132(3) Uani 0.8 1 d D U P D 1
H46A H 0.2963 0.5269 0.5263 0.198 Uiso 0.8 1 calc R U P D 1
H46B H 0.3548 0.5162 0.5882 0.198 Uiso 0.8 1 calc R U P D 1
H46C H 0.2504 0.5041 0.5876 0.198 Uiso 0.8 1 calc R U P D 1
C47 C 0.10994(19) 0.35802(19) 0.20242(14) 0.0372(6) Uani 1 1 d . . . . .
C48 C 0.1978(2) 0.3739(2) 0.18973(15) 0.0410(7) Uani 1 1 d . . . . .
C49 C 0.2516(2) 0.4500(2) 0.19085(15) 0.0422(7) Uani 1 1 d . . . . .
H49 H 0.3117 0.4598 0.1832 0.051 Uiso 1 1 calc R U . . .
C50 C 0.21779(19) 0.51204(19) 0.20317(14) 0.0393(6) Uani 1 1 d . . . . .
C51 C 0.13069(19) 0.50067(19) 0.21603(14) 0.0374(6) Uani 1 1 d . . . . .
C52 C 0.07853(19) 0.42266(19) 0.21454(14) 0.0360(6) Uani 1 1 d . . . . .
H52 H 0.0184 0.4129 0.2222 0.043 Uiso 1 1 calc R U . . .
C53 C 0.09354(19) 0.56910(18) 0.23090(14) 0.0365(6) Uani 1 1 d . . . . .
H53 H 0.1453 0.6197 0.2371 0.044 Uiso 1 1 calc R U . . .
C54 C 0.0569(2) 0.5727(2) 0.29607(14) 0.0392(6) Uani 1 1 d . . . . .
H54A H 0.0247 0.6119 0.3008 0.047 Uiso 1 1 calc R U . E 1
H54B H 0.0131 0.5197 0.2947 0.047 Uiso 1 1 calc R U . E 1
C55 C 0.1312(2) 0.5964(2) 0.35610(15) 0.0443(7) Uani 0.6 1 d . . P F 1
H55A H 0.1683 0.5614 0.3493 0.053 Uiso 0.6 1 calc R U P F 1
H55B H 0.1707 0.6523 0.3612 0.053 Uiso 0.6 1 calc R U P F 1
C56 C 0.0906(10) 0.5890(8) 0.4180(5) 0.038(2) Uani 0.6 1 d . U P F 1
H56A H 0.0454 0.6164 0.4199 0.045 Uiso 0.6 1 calc R U P F 1
H56B H 0.0588 0.5317 0.4150 0.045 Uiso 0.6 1 calc R U P F 1
C57 C 0.1580(9) 0.6233(7) 0.4811(5) 0.048(3) Uani 0.6 1 d . U P F 1
H57A H 0.1802 0.6824 0.4898 0.057 Uiso 0.6 1 calc R U P F 1
H57B H 0.2101 0.6047 0.4762 0.057 Uiso 0.6 1 calc R U P F 1
C58 C 0.1159(8) 0.5979(7) 0.5400(5) 0.049(3) Uani 0.6 1 d . U P F 1
H58A H 0.1003 0.5393 0.5331 0.059 Uiso 0.6 1 calc R U P F 1
H58B H 0.0593 0.6101 0.5406 0.059 Uiso 0.6 1 calc R U P F 1
C59 C 0.1770(6) 0.6388(6) 0.6080(4) 0.063(2) Uani 0.6 1 d . U P F 1
H59A H 0.2378 0.6358 0.6053 0.075 Uiso 0.6 1 calc R U P F 1
H59B H 0.1825 0.6960 0.6194 0.075 Uiso 0.6 1 calc R U P F 1
C60 C 0.1402(7) 0.5999(6) 0.6629(4) 0.066(3) Uani 0.6 1 d . U P F 1
H60A H 0.0788 0.6004 0.6644 0.099 Uiso 0.6 1 calc R U P F 1
H60B H 0.1786 0.6299 0.7054 0.099 Uiso 0.6 1 calc R U P F 1
H60C H 0.1396 0.5446 0.6539 0.099 Uiso 0.6 1 calc R U P F 1
C61 C 0.70638(17) 0.76488(16) 0.08906(13) 0.0287(5) Uani 1 1 d . . . . .
C62 C 0.67343(17) 0.73007(16) 0.02160(13) 0.0305(5) Uani 1 1 d . . . . .
C63 C 0.6636(2) 0.77652(18) -0.02206(14) 0.0368(6) Uani 1 1 d . . . . .
H63 H 0.6404 0.7520 -0.0674 0.044 Uiso 1 1 calc R U . . .
C64 C 0.6880(2) 0.85903(18) 0.00083(14) 0.0376(6) Uani 1 1 d . . . . .
C65 C 0.71912(18) 0.89604(16) 0.06811(13) 0.0309(5) Uani 1 1 d . . . . .
C66 C 0.72646(17) 0.84665(16) 0.10994(13) 0.0286(5) Uani 1 1 d . . . . .
H66 H 0.7465 0.8706 0.1557 0.034 Uiso 1 1 calc R U . . .
C67 C 0.6059(3) 0.61016(19) -0.06481(15) 0.0465(7) Uani 1 1 d . . . . .
H67A H 0.5500 0.6220 -0.0725 0.070 Uiso 1 1 calc R U . . .
H67B H 0.5919 0.5522 -0.0721 0.070 Uiso 1 1 calc R U . . .
H67C H 0.6452 0.6301 -0.0953 0.070 Uiso 1 1 calc R U . . .
C68 C 0.6327(3) 0.8713(2) -0.10492(16) 0.0612(11) Uani 1 1 d . . . . .
H68A H 0.6605 0.8357 -0.1293 0.092 Uiso 1 1 calc R U . . .
H68B H 0.6309 0.9128 -0.1283 0.092 Uiso 1 1 calc R U . . .
H68C H 0.5713 0.8403 -0.1015 0.092 Uiso 1 1 calc R U . . .
C69 C 0.74280(18) 0.98581(16) 0.09543(13) 0.0314(6) Uani 1 1 d . . . . .
H69 H 0.7446 1.0110 0.0570 0.038 Uiso 1 1 calc R U . . .
C70 C 0.83669(18) 1.02258(17) 0.13885(13) 0.0329(6) Uani 1 1 d . . . . .
H70A H 0.8504 1.0810 0.1538 0.039 Uiso 1 1 calc R U . . .
H70B H 0.8350 1.0008 0.1786 0.039 Uiso 1 1 calc R U . . .
C71 C 0.9125(2) 1.00761(19) 0.10524(15) 0.0389(6) Uani 1 1 d . . . . .
H71A H 0.9195 1.0345 0.0684 0.047 Uiso 1 1 calc R U . . .
H71B H 0.8972 0.9495 0.0866 0.047 Uiso 1 1 calc R U . . .
C72 C 1.0010(2) 1.0389(2) 0.15386(18) 0.0505(8) Uani 1 1 d D . . . .
H72A H 0.9924 1.0102 0.1896 0.061 Uiso 1 1 calc R U . G 1
H72B H 1.0122 1.0960 0.1741 0.061 Uiso 1 1 calc R U . G 1
C73 C 1.0862(15) 1.033(3) 0.1283(7) 0.054(3) Uani 0.35 1 d D U P H 1
H73A H 1.1106 1.0773 0.1074 0.065 Uiso 0.35 1 calc R U P H 1
H73B H 1.0705 0.9820 0.0942 0.065 Uiso 0.35 1 calc R U P H 1
C74 C 1.1595(3) 1.0348(3) 0.1835(3) 0.0495(10) Uani 0.35 1 d D U P H 1
H74A H 1.1350 0.9906 0.2049 0.059 Uiso 0.35 1 calc R U P H 1
H74B H 1.2111 1.0265 0.1638 0.059 Uiso 0.35 1 calc R U P H 1
C75 C 1.1922(11) 1.1148(9) 0.2357(5) 0.033(3) Uani 0.35 1 d D U P H 1
H75A H 1.1414 1.1227 0.2567 0.040 Uiso 0.35 1 calc R U P H 1
H75B H 1.2160 1.1594 0.2146 0.040 Uiso 0.35 1 calc R U P H 1
C76 C 1.2668(5) 1.1136(7) 0.2884(4) 0.079(2) Uani 0.35 1 d D U P H 1
H76A H 1.2881 1.1643 0.3219 0.119 Uiso 0.175 1 calc R U P H 1
H76B H 1.2427 1.0695 0.3093 0.119 Uiso 0.175 1 calc R U P H 1
H76C H 1.3171 1.1061 0.2673 0.119 Uiso 0.175 1 calc R U P H 1
H76D H 1.2771 1.0623 0.2771 0.119 Uiso 0.175 1 calc R U P H 1
H76E H 1.3225 1.1571 0.2897 0.119 Uiso 0.175 1 calc R U P H 1
H76F H 1.2481 1.1205 0.3317 0.119 Uiso 0.175 1 calc R U P H 1
C77 C 0.66921(18) 1.00208(16) 0.13132(13) 0.0313(6) Uani 1 1 d . . . . .
C78 C 0.58813(19) 1.00028(17) 0.09634(14) 0.0354(6) Uani 1 1 d . . . . .
C79 C 0.5189(2) 1.01056(19) 0.12890(15) 0.0401(7) Uani 1 1 d . . . . .
H79 H 0.4638 1.0070 0.1040 0.048 Uiso 1 1 calc R U . . .
C80 C 0.52885(19) 1.02588(19) 0.19668(16) 0.0390(6) Uani 1 1 d . . . . .
C81 C 0.60964(19) 1.03141(17) 0.23427(14) 0.0338(6) Uani 1 1 d . . . . .
C82 C 0.67662(18) 1.01862(16) 0.20004(14) 0.0329(6) Uani 1 1 d . . . . .
H82 H 0.7312 1.0213 0.2251 0.040 Uiso 1 1 calc R U . . .
C83 C 0.6218(2) 1.05279(18) 0.30975(14) 0.0376(6) Uani 1 1 d . . . . .
H83 H 0.5949 1.0956 0.3226 0.045 Uiso 1 1 calc R U . . .
C84 C 0.7219(2) 1.0878(2) 0.34203(15) 0.0434(7) Uani 1 1 d . . . . .
H84A H 0.7504 1.0468 0.3292 0.052 Uiso 1 1 calc R U . . .
H84B H 0.7517 1.1340 0.3241 0.052 Uiso 1 1 calc R U . . .
C85 C 0.7391(2) 1.1150(2) 0.41705(17) 0.0539(8) Uani 1 1 d . . . . .
H85A H 0.7093 1.0694 0.4356 0.065 Uiso 1 1 calc R U . . .
H85B H 0.7125 1.1573 0.4305 0.065 Uiso 1 1 calc R U . . .
C86 C 0.8413(3) 1.1479(3) 0.44537(19) 0.0629(10) Uani 1 1 d . . . . .
H86A H 0.8688 1.1080 0.4267 0.076 Uiso 1 1 calc R U . . .
H86B H 0.8693 1.1972 0.4307 0.076 Uiso 1 1 calc R U . . .
C87 C 0.8628(3) 1.1665(3) 0.51985(19) 0.0603(10) Uani 1 1 d . . . . .
H87A H 0.8445 1.1161 0.5346 0.072 Uiso 1 1 calc R U . . .
H87B H 0.8281 1.1997 0.5391 0.072 Uiso 1 1 calc R U . . .
C88 C 0.9631(3) 1.2109(3) 0.5446(2) 0.0652(11) Uani 1 1 d . . . . .
H88A H 0.9972 1.1775 0.5247 0.078 Uiso 1 1 calc R U . . .
H88B H 0.9807 1.2609 0.5292 0.078 Uiso 1 1 calc R U . . .
C89 C 0.9901(3) 1.2317(3) 0.6192(2) 0.0700(12) Uani 1 1 d . . . . .
H89A H 0.9806 1.1819 0.6345 0.084 Uiso 1 1 calc R U . . .
H89B H 0.9514 1.2597 0.6399 0.084 Uiso 1 1 calc R U . . .
C90 C 1.0896(4) 1.2854(4) 0.6411(2) 0.0830(15) Uani 1 1 d . . . . .
H90A H 1.1283 1.2559 0.6240 0.125 Uiso 1 1 calc R U . . .
H90B H 1.1038 1.3012 0.6894 0.125 Uiso 1 1 calc R U . . .
H90C H 1.0999 1.3333 0.6238 0.125 Uiso 1 1 calc R U . . .
C91 C 0.57241(18) 0.98327(17) 0.33716(13) 0.0338(6) Uani 1 1 d . . . . .
C92 C 0.50413(19) 0.98471(19) 0.37356(14) 0.0376(6) Uani 1 1 d . . . . .
C93 C 0.4679(2) 0.92477(19) 0.40510(15) 0.0392(6) Uani 1 1 d . . . . .
H93 H 0.4224 0.9281 0.4306 0.047 Uiso 1 1 calc R U . . .
C94 C 0.49827(19) 0.85947(19) 0.39940(14) 0.0372(6) Uani 1 1 d . . . . .
C95 C 0.56443(18) 0.85420(18) 0.36046(13) 0.0343(6) Uani 1 1 d . . . . .
C96 C 0.59904(18) 0.91570(17) 0.33071(13) 0.0332(6) Uani 1 1 d . . . . .
H96 H 0.6436 0.9121 0.3043 0.040 Uiso 1 1 calc R U . . .
C97 C 0.4039(2) 1.0531(3) 0.41310(19) 0.0535(8) Uani 1 1 d . . . . .
H97A H 0.3492 1.0075 0.3931 0.080 Uiso 1 1 calc R U . . .
H97B H 0.3916 1.1030 0.4131 0.080 Uiso 1 1 calc R U . . .
H97C H 0.4226 1.0516 0.4586 0.080 Uiso 1 1 calc R U . . .
C98 C 0.3943(3) 0.7981(3) 0.4643(2) 0.0590(9) Uani 1 1 d . . . . .
H98A H 0.4101 0.8463 0.5001 0.089 Uiso 1 1 calc R U . . .
H98B H 0.3784 0.7507 0.4825 0.089 Uiso 1 1 calc R U . . .
H98C H 0.3429 0.7955 0.4329 0.089 Uiso 1 1 calc R U . . .
C99 C 0.60035(18) 0.78451(17) 0.35299(13) 0.0335(6) Uani 1 1 d . . . . .
H99 H 0.5659 0.7463 0.3773 0.040 Uiso 1 1 calc R U . . .
C100 C 0.70023(19) 0.81438(19) 0.38556(14) 0.0366(6) Uani 1 1 d . . . . .
H10C H 0.7228 0.7687 0.3784 0.044 Uiso 1 1 calc R U . . .
H10D H 0.7350 0.8540 0.3632 0.044 Uiso 1 1 calc R U . . .
C101 C 0.7183(2) 0.8524(2) 0.45927(14) 0.0411(7) Uani 1 1 d . . . . .
H10E H 0.6926 0.8109 0.4831 0.049 Uiso 1 1 calc R U . . .
H10F H 0.6880 0.8928 0.4677 0.049 Uiso 1 1 calc R U . . .
C102 C 0.8191(2) 0.8924(2) 0.48560(15) 0.0476(8) Uani 1 1 d . . . . .
H10G H 0.8493 0.8526 0.4732 0.057 Uiso 1 1 calc R U . . .
H10H H 0.8430 0.9360 0.4635 0.057 Uiso 1 1 calc R U . . .
C103 C 0.8440(2) 0.9267(2) 0.55980(15) 0.0481(8) Uani 1 1 d . . . . .
H10I H 0.8129 0.9656 0.5727 0.058 Uiso 1 1 calc R U . . .
H10J H 0.8222 0.8829 0.5822 0.058 Uiso 1 1 calc R U . . .
C104 C 0.9445(2) 0.9678(3) 0.58339(16) 0.0538(9) Uani 1 1 d . . . . .
H10K H 0.9756 0.9296 0.5678 0.065 Uiso 1 1 calc R U . . .
H10L H 0.9653 1.0134 0.5627 0.065 Uiso 1 1 calc R U . . .
C105 C 0.9720(2) 0.9983(2) 0.65756(16) 0.0520(8) Uani 1 1 d . . . . .
H10M H 0.9519 0.9529 0.6785 0.062 Uiso 1 1 calc R U . . .
H10N H 0.9413 1.0367 0.6734 0.062 Uiso 1 1 calc R U . . .
C106 C 1.0732(3) 1.0392(3) 0.67876(19) 0.0617(10) Uani 1 1 d . . . . .
H10O H 1.1039 1.0014 0.6637 0.093 Uiso 1 1 calc R U . . .
H10P H 1.0875 1.0574 0.7270 0.093 Uiso 1 1 calc R U . . .
H10Q H 1.0932 1.0853 0.6593 0.093 Uiso 1 1 calc R U . . .
C107 C 0.58496(18) 0.73967(16) 0.28095(13) 0.0316(6) Uani 1 1 d . . . . .
C108 C 0.49805(19) 0.68935(17) 0.24978(14) 0.0348(6) Uani 1 1 d . . . . .
C109 C 0.48377(19) 0.64529(17) 0.18473(14) 0.0349(6) Uani 1 1 d . . . . .
H109 H 0.4251 0.6103 0.1642 0.042 Uiso 1 1 calc R U . . .
C110 C 0.55382(18) 0.65202(16) 0.15005(13) 0.0315(5) Uani 1 1 d . . . . .
C111 C 0.64091(18) 0.70354(16) 0.17777(13) 0.0293(5) Uani 1 1 d . . . . .
C112 C 0.65304(17) 0.74561(16) 0.24346(13) 0.0304(5) Uani 1 1 d . . . . .
H112 H 0.7118 0.7806 0.2637 0.037 Uiso 1 1 calc R U . . .
C113 C 0.71709(18) 0.71441(16) 0.13772(13) 0.0304(5) Uani 1 1 d . . . . .
H113 H 0.7117 0.6603 0.1113 0.037 Uiso 1 1 calc R U . . .
C114 C 0.81041(18) 0.74944(17) 0.18203(13) 0.0333(6) Uani 1 1 d . . . . .
H11C H 0.8159 0.8024 0.2095 0.040 Uiso 1 1 calc R U . I 1
H11D H 0.8133 0.7144 0.2123 0.040 Uiso 1 1 calc R U . I 1
C115 C 0.89085(19) 0.75937(19) 0.14657(15) 0.0375(6) Uani 0.55 1 d . . P J 1
H11M H 0.8823 0.7099 0.1127 0.045 Uiso 0.55 1 calc R U P J 1
H11N H 0.8989 0.8041 0.1247 0.045 Uiso 0.55 1 calc R U P J 1
C116 C 0.9702(7) 0.7763(18) 0.1979(12) 0.0444(17) Uani 0.55 1 d . . P J 1
H11E H 0.9602 0.7301 0.2182 0.053 Uiso 0.55 1 calc R U P J 1
H11F H 0.9735 0.8232 0.2329 0.053 Uiso 0.55 1 calc R U P J 1
C117 C 1.0612(8) 0.7929(6) 0.1746(7) 0.046(3) Uani 0.55 1 d . . P J 1
H11G H 1.0756 0.8423 0.1584 0.056 Uiso 0.55 1 calc R U P J 1
H11H H 1.0583 0.7481 0.1377 0.056 Uiso 0.55 1 calc R U P J 1
C118 C 1.1372(5) 0.8026(5) 0.2335(4) 0.0497(15) Uani 0.55 1 d . . P J 1
H11I H 1.1346 0.8436 0.2714 0.060 Uiso 0.55 1 calc R U P J 1
H11J H 1.1234 0.7514 0.2471 0.060 Uiso 0.55 1 calc R U P J 1
C119 C 1.2324(4) 0.8257(5) 0.2192(4) 0.0590(18) Uani 0.55 1 d . . P J 1
H11K H 1.2504 0.8800 0.2111 0.071 Uiso 0.55 1 calc R U P J 1
H11L H 1.2354 0.7879 0.1791 0.071 Uiso 0.55 1 calc R U P J 1
C120 C 1.2978(6) 0.8241(9) 0.2787(6) 0.079(4) Uani 0.55 1 d . . P J 1
H12C H 1.2932 0.8604 0.3186 0.119 Uiso 0.55 1 calc R U P J 1
H12D H 1.3596 0.8414 0.2699 0.119 Uiso 0.55 1 calc R U P J 1
H12E H 1.2817 0.7697 0.2851 0.119 Uiso 0.55 1 calc R U P J 1
C201 C 0.4410(3) 0.8182(2) 0.1620(2) 0.0660(11) Uani 1 1 d . . . . .
H20A H 0.3958 0.7645 0.1490 0.099 Uiso 1 1 calc R U . . .
H20B H 0.4125 0.8576 0.1553 0.099 Uiso 1 1 calc R U . . .
H20C H 0.4674 0.8298 0.2086 0.099 Uiso 1 1 calc R U . . .
C229 C -0.5847(6) 0.2703(6) 0.3700(5) 0.0677(15) Uani 0.5 1 d . . P B 2
H22A H -0.6103 0.2112 0.3562 0.081 Uiso 0.5 1 calc R U P B 2
H22B H -0.6345 0.2917 0.3638 0.081 Uiso 0.5 1 calc R U P B 2
C241 C 0.1015(3) 0.2959(3) 0.3268(2) 0.0621(10) Uani 0.2 1 d . . P D 2
H24N H 0.1273 0.2522 0.3231 0.074 Uiso 0.2 1 calc R U P D 2
H24O H 0.1484 0.3442 0.3219 0.074 Uiso 0.2 1 calc R U P D 2
C242 C 0.0748(16) 0.313(2) 0.3947(12) 0.092(3) Uani 0.2 1 d D U P D 2
H24C H 0.0366 0.3465 0.3921 0.110 Uiso 0.2 1 calc R U P D 2
H24D H 0.0348 0.2607 0.3996 0.110 Uiso 0.2 1 calc R U P D 2
C243 C 0.1401(11) 0.3508(12) 0.4596(8) 0.053(4) Uani 0.2 1 d D U P D 2
H24E H 0.1602 0.4096 0.4661 0.064 Uiso 0.2 1 calc R U P D 2
H24F H 0.1077 0.3375 0.4960 0.064 Uiso 0.2 1 calc R U P D 2
C244 C 0.2201(12) 0.3259(14) 0.4643(8) 0.072(5) Uani 0.2 1 d D U P D 2
H24G H 0.2663 0.3596 0.4440 0.086 Uiso 0.2 1 calc R U P D 2
H24H H 0.2034 0.2699 0.4387 0.086 Uiso 0.2 1 calc R U P D 2
C245 C 0.260(3) 0.332(5) 0.5347(12) 0.29(5) Uani 0.2 1 d D U P D 2
H24I H 0.2702 0.2813 0.5378 0.353 Uiso 0.2 1 calc R U P D 2
H24J H 0.3194 0.3756 0.5476 0.353 Uiso 0.2 1 calc R U P D 2
C246 C 0.1971(18) 0.3488(17) 0.5808(8) 0.092(7) Uani 0.2 1 d D U P D 2
H24K H 0.2231 0.3527 0.6262 0.138 Uiso 0.2 1 calc R U P D 2
H24L H 0.1882 0.3993 0.5780 0.138 Uiso 0.2 1 calc R U P D 2
H24M H 0.1391 0.3052 0.5681 0.138 Uiso 0.2 1 calc R U P D 2
C255 C 0.1312(2) 0.5964(2) 0.35610(15) 0.0443(7) Uani 0.4 1 d . . P F 2
H25K H 0.1619 0.6550 0.3665 0.053 Uiso 0.4 1 calc R U P F 2
H25L H 0.1762 0.5706 0.3446 0.053 Uiso 0.4 1 calc R U P F 2
C256 C 0.0971(16) 0.5731(13) 0.4186(6) 0.038(2) Uani 0.4 1 d D U P F 2
H25C H 0.0479 0.5947 0.4271 0.045 Uiso 0.4 1 calc R U P F 2
H25D H 0.0708 0.5141 0.4087 0.045 Uiso 0.4 1 calc R U P F 2
C257 C 0.1663(11) 0.6012(11) 0.4817(6) 0.049(4) Uani 0.4 1 d D U P F 2
H25E H 0.2149 0.5787 0.4740 0.058 Uiso 0.4 1 calc R U P F 2
H25F H 0.1933 0.6601 0.4917 0.058 Uiso 0.4 1 calc R U P F 2
C258 C 0.1298(8) 0.5784(10) 0.5398(6) 0.045(4) Uani 0.4 1 d D U P F 2
H25G H 0.0996 0.5198 0.5290 0.054 Uiso 0.4 1 calc R U P F 2
H25H H 0.0838 0.6037 0.5493 0.054 Uiso 0.4 1 calc R U P F 2
C259 C 0.2008(7) 0.6027(10) 0.6011(5) 0.074(4) Uani 0.4 1 d D U P F 2
H25I H 0.2499 0.5817 0.5910 0.088 Uiso 0.4 1 calc R U P F 2
H25J H 0.2267 0.6617 0.6154 0.088 Uiso 0.4 1 calc R U P F 2
C260 C 0.1593(10) 0.5699(10) 0.6561(6) 0.066(4) Uani 0.4 1 d D U P F 2
H26C H 0.1065 0.5858 0.6626 0.100 Uiso 0.4 1 calc R U P F 2
H26D H 0.2035 0.5911 0.6970 0.100 Uiso 0.4 1 calc R U P F 2
H26E H 0.1411 0.5114 0.6443 0.100 Uiso 0.4 1 calc R U P F 2
C273 C 1.0790(6) 1.0260(14) 0.1209(9) 0.054(3) Uani 0.35 1 d D U P H 2
H27C H 1.0647 1.0240 0.0734 0.065 Uiso 0.35 1 calc R U P H 2
H27D H 1.0819 0.9731 0.1241 0.065 Uiso 0.35 1 calc R U P H 2
C274 C 1.1731(6) 1.0885(7) 0.1483(4) 0.0495(10) Uani 0.35 1 d D U P H 2
H27E H 1.1747 1.1379 0.1343 0.059 Uiso 0.35 1 calc R U P H 2
H27F H 1.2173 1.0684 0.1269 0.059 Uiso 0.35 1 calc R U P H 2
C275 C 1.2060(11) 1.1118(10) 0.2245(5) 0.033(3) Uani 0.35 1 d D U P H 2
H27G H 1.1469 1.0908 0.2380 0.040 Uiso 0.35 1 calc R U P H 2
H27H H 1.2171 1.1700 0.2321 0.040 Uiso 0.35 1 calc R U P H 2
C276 C 1.2668(5) 1.1136(7) 0.2884(4) 0.079(2) Uani 0.35 1 d D U P H 2
H27I H 1.2507 1.1430 0.3270 0.119 Uiso 0.175 1 calc R U P H 2
H27J H 1.2579 1.0587 0.2922 0.119 Uiso 0.175 1 calc R U P H 2
H27K H 1.3301 1.1401 0.2860 0.119 Uiso 0.175 1 calc R U P H 2
H27L H 1.3084 1.0849 0.2765 0.119 Uiso 0.175 1 calc R U P H 2
H27M H 1.3012 1.1691 0.3113 0.119 Uiso 0.175 1 calc R U P H 2
H27N H 1.2290 1.0878 0.3174 0.119 Uiso 0.175 1 calc R U P H 2
C315 C 0.89085(19) 0.75937(19) 0.14657(15) 0.0375(6) Uani 0.45 1 d . . P J 2
H31I H 0.8971 0.8040 0.1247 0.045 Uiso 0.45 1 calc R U P J 2
H31J H 0.8796 0.7101 0.1118 0.045 Uiso 0.45 1 calc R U P J 2
C316 C 0.9836(8) 0.777(2) 0.1950(15) 0.0444(17) Uani 0.45 1 d D . P J 2
H31A H 0.9830 0.8113 0.2379 0.053 Uiso 0.45 1 calc R U P J 2
H31B H 0.9866 0.7258 0.2030 0.053 Uiso 0.45 1 calc R U P J 2
C317 C 1.0682(8) 0.8177(7) 0.1691(7) 0.045(3) Uani 0.45 1 d D . P J 2
H31C H 1.0748 0.7794 0.1307 0.054 Uiso 0.45 1 calc R U P J 2
H31D H 1.0605 0.8636 0.1535 0.054 Uiso 0.45 1 calc R U P J 2
C318 C 1.1516(5) 0.8464(5) 0.2181(4) 0.0482(17) Uani 0.45 1 d D . P J 2
H31E H 1.1434 0.8813 0.2580 0.058 Uiso 0.45 1 calc R U P J 2
H31F H 1.2010 0.8793 0.1996 0.058 Uiso 0.45 1 calc R U P J 2
C319 C 1.1792(6) 0.7802(5) 0.2381(4) 0.0552(19) Uani 0.45 1 d D . P J 2
H31G H 1.1285 0.7444 0.2534 0.066 Uiso 0.45 1 calc R U P J 2
H31H H 1.1936 0.7481 0.1994 0.066 Uiso 0.45 1 calc R U P J 2
C320 C 1.2603(7) 0.8146(7) 0.2926(6) 0.065(3) Uani 0.45 1 d D . P J 2
H32A H 1.3119 0.8461 0.2761 0.097 Uiso 0.45 1 calc R U P J 2
H32B H 1.2743 0.7710 0.3073 0.097 Uiso 0.45 1 calc R U P J 2
H32C H 1.2472 0.8491 0.3298 0.097 Uiso 0.45 1 calc R U P J 2
C373 C 1.0817(17) 1.022(4) 0.1277(6) 0.054(3) Uani 0.3 1 d D U P H 3
H37D H 1.1038 1.0579 0.0984 0.065 Uiso 0.3 1 calc R U P H 3
H37E H 1.0621 0.9664 0.1010 0.065 Uiso 0.3 1 calc R U P H 3
C374 C 1.1595(3) 1.0348(3) 0.1835(3) 0.0495(10) Uani 0.3 1 d D U P H 3
H37F H 1.2036 1.0357 0.1531 0.059 Uiso 0.3 1 calc R U P H 3
H37G H 1.1678 1.0921 0.2000 0.059 Uiso 0.3 1 calc R U P H 3
C375 C 1.2242(11) 1.0339(10) 0.2417(8) 0.093(5) Uani 0.3 1 d D U P H 3
H37H H 1.2631 1.0029 0.2264 0.112 Uiso 0.3 1 calc R U P H 3
H37I H 1.1905 1.0093 0.2738 0.112 Uiso 0.3 1 calc R U P H 3
C376 C 1.2811(13) 1.1213(13) 0.2736(9) 0.079(2) Uani 0.3 1 d D U P H 3
H37J H 1.2581 1.1565 0.2524 0.119 Uiso 0.3 1 calc R U P H 3
H37K H 1.3438 1.1300 0.2679 0.119 Uiso 0.3 1 calc R U P H 3
H37L H 1.2779 1.1332 0.3207 0.119 Uiso 0.3 1 calc R U P H 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C7 117.8(2) . . ?
C4 O2 C8 117.9(3) . . ?
C18 O3 H3O 109.5 . . ?
C20 O4 H4O 109.5 . . ?
C32 O5 C37 118.5(3) . . ?
C34 O6 C38 117.5(3) . . ?
C48 O7 H7O 109.5 . . ?
C50 O8 H8O 109.5 . . ?
C62 O9 C67 117.5(2) . . ?
C64 O10 C68 117.3(3) . . ?
C78 O11 H11O 109.5 . . ?
C80 O12 H12O 109.5 . . ?
C92 O13 C97 117.8(3) . . ?
C94 O14 C98 118.7(3) . . ?
C108 O15 H15O 109.5 . . ?
C110 O16 H16O 109.5 . . ?
C201 O20 H20 109.5 . . ?
C6 C1 C2 116.8(3) . . ?
C6 C1 C53 122.8(3) . . ?
C2 C1 C53 120.5(3) . . ?
C3 C2 O1 122.5(3) . . ?
C3 C2 C1 121.3(3) . . ?
O1 C2 C1 116.2(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
O2 C4 C3 123.3(3) . . ?
O2 C4 C5 115.8(3) . . ?
C3 C4 C5 120.9(3) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C9 123.6(3) . . ?
C4 C5 C9 119.5(2) . . ?
C5 C6 C1 124.0(3) . . ?
C5 C6 H6 118.0 . . ?
C1 C6 H6 118.0 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 C17 112.2(2) . . ?
C5 C9 C10 113.8(2) . . ?
C17 C9 C10 109.2(2) . . ?
C5 C9 H9 107.1 . . ?
C17 C9 H9 107.1 . . ?
C10 C9 H9 107.1 . . ?
C11 C10 C9 114.5(2) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 112.4(3) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 114.6(3) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 113.6(3) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 115.0(4) . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C14 114.0(5) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 116.9(3) . . ?
C22 C17 C9 120.5(2) . . ?
C18 C17 C9 122.3(2) . . ?
O3 C18 C19 120.5(2) . . ?
O3 C18 C17 118.8(3) . . ?
C19 C18 C17 120.7(3) . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
O4 C20 C21 119.0(3) . . ?
O4 C20 C19 120.7(3) . . ?
C21 C20 C19 120.3(3) . . ?
C22 C21 C20 117.5(3) . . ?
C22 C21 C23 120.1(3) . . ?
C20 C21 C23 122.0(3) . . ?
C21 C22 C17 124.0(3) . . ?
C21 C22 H22 118.0 . . ?
C17 C22 H22 118.0 . . ?
C31 C23 C21 111.2(3) . . ?
C31 C23 C24 112.9(2) . . ?
C21 C23 C24 109.5(3) . . ?
C31 C23 H23 107.7 . . ?
C21 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
C25 C24 C23 113.8(3) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 113.9(3) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 111.4(4) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 117.8(5) . . ?
C28 C27 H27A 107.9 . . ?
C26 C27 H27A 107.9 . . ?
C28 C27 H27B 107.9 . . ?
C26 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
C29 C28 C27 110.8(7) . . ?
C27 C28 C229 130.6(6) . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 110.6(7) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 116.8(3) . . ?
C32 C31 C23 119.0(3) . . ?
C36 C31 C23 124.2(3) . . ?
O5 C32 C33 123.4(3) . . ?
O5 C32 C31 115.0(3) . . ?
C33 C32 C31 121.6(3) . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 O6 123.0(3) . . ?
C33 C34 C35 121.1(3) . . ?
O6 C34 C35 115.9(3) . . ?
C36 C35 C34 117.4(3) . . ?
C36 C35 C39 123.4(3) . . ?
C34 C35 C39 119.2(3) . . ?
C35 C36 C31 123.6(3) . . ?
C35 C36 H36 118.2 . . ?
C31 C36 H36 118.2 . . ?
O5 C37 H37A 109.5 . . ?
O5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C47 C39 C40 113.2(3) . . ?
C47 C39 C35 110.4(2) . . ?
C40 C39 C35 113.3(3) . . ?
C47 C39 H39 106.4 . . ?
C40 C39 H39 106.4 . . ?
C35 C39 H39 106.4 . . ?
C241 C40 C39 112.4(3) . . ?
C41 C40 C39 112.4(3) . . ?
C41 C40 H40A 109.1 . . ?
C39 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C39 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 111.8(4) . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C43 111.1(5) . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 114.2(6) . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C42 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C45 114.3(5) . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C46 C45 C44 109.5(5) . . ?
C46 C45 H45A 109.8 . . ?
C44 C45 H45A 109.8 . . ?
C46 C45 H45B 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 117.0(3) . . ?
C48 C47 C39 123.3(3) . . ?
C52 C47 C39 119.7(3) . . ?
C49 C48 O7 116.9(3) . . ?
C49 C48 C47 121.5(3) . . ?
O7 C48 C47 121.6(3) . . ?
C48 C49 C50 119.5(3) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C49 C50 O8 117.4(3) . . ?
C49 C50 C51 122.2(3) . . ?
O8 C50 C51 120.4(3) . . ?
C52 C51 C50 116.4(3) . . ?
C52 C51 C53 121.2(3) . . ?
C50 C51 C53 122.4(3) . . ?
C51 C52 C47 123.5(3) . . ?
C51 C52 H52 118.3 . . ?
C47 C52 H52 118.3 . . ?
C1 C53 C51 111.2(2) . . ?
C1 C53 C54 113.6(2) . . ?
C51 C53 C54 111.1(2) . . ?
C1 C53 H53 106.8 . . ?
C51 C53 H53 106.8 . . ?
C54 C53 H53 106.8 . . ?
C255 C54 C53 112.6(3) . . ?
C55 C54 C53 112.6(3) . . ?
C55 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 C54 110.4(5) . . ?
C56 C55 H55A 109.6 . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55B 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C57 C56 C55 114.3(9) . . ?
C57 C56 H56A 108.7 . . ?
C55 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
C55 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C56 C57 C58 111.2(7) . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 C59 114.6(8) . . ?
C57 C58 H58A 108.6 . . ?
C59 C58 H58A 108.6 . . ?
C57 C58 H58B 108.6 . . ?
C59 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
C60 C59 C58 112.3(7) . . ?
C60 C59 H59A 109.1 . . ?
C58 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C58 C59 H59B 109.1 . . ?
H59A C59 H59B 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 117.1(2) . . ?
C66 C61 C113 121.3(2) . . ?
C62 C61 C113 121.6(2) . . ?
O9 C62 C63 122.6(2) . . ?
O9 C62 C61 116.4(2) . . ?
C63 C62 C61 121.0(3) . . ?
C62 C63 C64 119.9(2) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
O10 C64 C63 122.2(3) . . ?
O10 C64 C65 116.8(3) . . ?
C63 C64 C65 121.0(2) . . ?
C66 C65 C64 116.9(2) . . ?
C66 C65 C69 120.6(2) . . ?
C64 C65 C69 122.5(2) . . ?
C61 C66 C65 124.2(2) . . ?
C61 C66 H66 117.9 . . ?
C65 C66 H66 117.9 . . ?
O9 C67 H67A 109.5 . . ?
O9 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O9 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O10 C68 H68A 109.5 . . ?
O10 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O10 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C77 C69 C65 109.8(2) . . ?
C77 C69 C70 112.8(2) . . ?
C65 C69 C70 111.3(2) . . ?
C77 C69 H69 107.5 . . ?
C65 C69 H69 107.5 . . ?
C70 C69 H69 107.5 . . ?
C71 C70 C69 114.8(2) . . ?
C71 C70 H70A 108.6 . . ?
C69 C70 H70A 108.6 . . ?
C71 C70 H70B 108.6 . . ?
C69 C70 H70B 108.6 . . ?
H70A C70 H70B 107.5 . . ?
C70 C71 C72 111.0(3) . . ?
C70 C71 H71A 109.4 . . ?
C72 C71 H71A 109.4 . . ?
C70 C71 H71B 109.4 . . ?
C72 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
C71 C72 C73 118.7(9) . . ?
C71 C72 C373 116.5(8) . . ?
C71 C72 C273 112.1(6) . . ?
C71 C72 H72A 107.6 . . ?
C73 C72 H72A 107.6 . . ?
C71 C72 H72B 107.6 . . ?
C73 C72 H72B 107.6 . . ?
H72A C72 H72B 107.1 . . ?
C72 C73 C74 112.7(8) . . ?
C72 C73 H73A 109.1 . . ?
C74 C73 H73A 109.1 . . ?
C72 C73 H73B 109.1 . . ?
C74 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
C75 C74 C73 111.7(18) . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C73 C74 H74B 109.3 . . ?
H74A C74 H74B 107.9 . . ?
C74 C75 C76 109.0(8) . . ?
C74 C75 H75A 109.9 . . ?
C76 C75 H75A 109.9 . . ?
C74 C75 H75B 109.9 . . ?
C76 C75 H75B 109.9 . . ?
H75A C75 H75B 108.3 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C76 H76D 109.5 . . ?
H76A C76 H76D 141.1 . . ?
H76B C76 H76D 56.3 . . ?
H76C C76 H76D 56.3 . . ?
C75 C76 H76E 109.5 . . ?
H76A C76 H76E 56.3 . . ?
H76B C76 H76E 141.1 . . ?
H76C C76 H76E 56.3 . . ?
H76D C76 H76E 109.5 . . ?
C75 C76 H76F 109.5 . . ?
H76A C76 H76F 56.3 . . ?
H76B C76 H76F 56.3 . . ?
H76C C76 H76F 141.1 . . ?
H76D C76 H76F 109.5 . . ?
H76E C76 H76F 109.5 . . ?
C82 C77 C78 115.8(3) . . ?
C82 C77 C69 123.1(2) . . ?
C78 C77 C69 121.1(2) . . ?
O11 C78 C79 119.1(2) . . ?
O11 C78 C77 119.9(3) . . ?
C79 C78 C77 121.0(3) . . ?
C80 C79 C78 121.1(3) . . ?
C80 C79 H79 119.5 . . ?
C78 C79 H79 119.5 . . ?
O12 C80 C79 116.5(2) . . ?
O12 C80 C81 123.1(3) . . ?
C79 C80 C81 120.3(3) . . ?
C82 C81 C80 117.1(3) . . ?
C82 C81 C83 123.0(2) . . ?
C80 C81 C83 119.9(3) . . ?
C81 C82 C77 124.5(2) . . ?
C81 C82 H82 117.7 . . ?
C77 C82 H82 117.7 . . ?
C91 C83 C81 112.9(2) . . ?
C91 C83 C84 110.6(2) . . ?
C81 C83 C84 112.1(2) . . ?
C91 C83 H83 107.0 . . ?
C81 C83 H83 107.0 . . ?
C84 C83 H83 107.0 . . ?
C85 C84 C83 114.9(3) . . ?
C85 C84 H84A 108.5 . . ?
C83 C84 H84A 108.5 . . ?
C85 C84 H84B 108.5 . . ?
C83 C84 H84B 108.5 . . ?
H84A C84 H84B 107.5 . . ?
C84 C85 C86 111.4(3) . . ?
C84 C85 H85A 109.3 . . ?
C86 C85 H85A 109.3 . . ?
C84 C85 H85B 109.3 . . ?
C86 C85 H85B 109.3 . . ?
H85A C85 H85B 108.0 . . ?
C87 C86 C85 114.1(4) . . ?
C87 C86 H86A 108.7 . . ?
C85 C86 H86A 108.7 . . ?
C87 C86 H86B 108.7 . . ?
C85 C86 H86B 108.7 . . ?
H86A C86 H86B 107.6 . . ?
C86 C87 C88 111.1(4) . . ?
C86 C87 H87A 109.4 . . ?
C88 C87 H87A 109.4 . . ?
C86 C87 H87B 109.4 . . ?
C88 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
C89 C88 C87 114.3(4) . . ?
C89 C88 H88A 108.7 . . ?
C87 C88 H88A 108.7 . . ?
C89 C88 H88B 108.7 . . ?
C87 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
C88 C89 C90 111.3(4) . . ?
C88 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 C96 116.4(3) . . ?
C92 C91 C83 123.0(3) . . ?
C96 C91 C83 120.4(3) . . ?
C93 C92 C91 121.8(3) . . ?
C93 C92 O13 122.1(3) . . ?
C91 C92 O13 116.1(3) . . ?
C92 C93 C94 120.1(3) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
O14 C94 C93 123.2(3) . . ?
O14 C94 C95 117.1(3) . . ?
C93 C94 C95 119.6(3) . . ?
C96 C95 C94 118.1(3) . . ?
C96 C95 C99 120.2(3) . . ?
C94 C95 C99 121.7(3) . . ?
C95 C96 C91 123.8(3) . . ?
C95 C96 H96 118.1 . . ?
C91 C96 H96 118.1 . . ?
O13 C97 H97A 109.5 . . ?
O13 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
O13 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O14 C98 H98A 109.5 . . ?
O14 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O14 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C107 C99 C95 111.4(2) . . ?
C107 C99 C100 112.5(2) . . ?
C95 C99 C100 110.1(2) . . ?
C107 C99 H99 107.6 . . ?
C95 C99 H99 107.6 . . ?
C100 C99 H99 107.6 . . ?
C101 C100 C99 114.7(2) . . ?
C101 C100 H10C 108.6 . . ?
C99 C100 H10C 108.6 . . ?
C101 C100 H10D 108.6 . . ?
C99 C100 H10D 108.6 . . ?
H10C C100 H10D 107.6 . . ?
C100 C101 C102 111.4(3) . . ?
C100 C101 H10E 109.3 . . ?
C102 C101 H10E 109.3 . . ?
C100 C101 H10F 109.3 . . ?
C102 C101 H10F 109.3 . . ?
H10E C101 H10F 108.0 . . ?
C103 C102 C101 115.2(3) . . ?
C103 C102 H10G 108.5 . . ?
C101 C102 H10G 108.5 . . ?
C103 C102 H10H 108.5 . . ?
C101 C102 H10H 108.5 . . ?
H10G C102 H10H 107.5 . . ?
C104 C103 C102 113.3(3) . . ?
C104 C103 H10I 108.9 . . ?
C102 C103 H10I 108.9 . . ?
C104 C103 H10J 108.9 . . ?
C102 C103 H10J 108.9 . . ?
H10I C103 H10J 107.7 . . ?
C105 C104 C103 114.6(3) . . ?
C105 C104 H10K 108.6 . . ?
C103 C104 H10K 108.6 . . ?
C105 C104 H10L 108.6 . . ?
C103 C104 H10L 108.6 . . ?
H10K C104 H10L 107.6 . . ?
C104 C105 C106 112.6(3) . . ?
C104 C105 H10M 109.1 . . ?
C106 C105 H10M 109.1 . . ?
C104 C105 H10N 109.1 . . ?
C106 C105 H10N 109.1 . . ?
H10M C105 H10N 107.8 . . ?
C105 C106 H10O 109.5 . . ?
C105 C106 H10P 109.5 . . ?
H10O C106 H10P 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
H10O C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
C112 C107 C108 117.1(3) . . ?
C112 C107 C99 123.4(2) . . ?
C108 C107 C99 119.5(3) . . ?
O15 C108 C109 122.4(2) . . ?
O15 C108 C107 117.5(3) . . ?
C109 C108 C107 120.1(3) . . ?
C110 C109 C108 120.6(3) . . ?
C110 C109 H109 119.7 . . ?
C108 C109 H109 119.7 . . ?
C109 C110 O16 115.9(2) . . ?
C109 C110 C111 121.7(3) . . ?
O16 C110 C111 122.4(3) . . ?
C110 C111 C112 116.1(2) . . ?
C110 C111 C113 121.4(2) . . ?
C112 C111 C113 122.5(2) . . ?
C107 C112 C111 124.4(2) . . ?
C107 C112 H112 117.8 . . ?
C111 C112 H112 117.8 . . ?
C111 C113 C61 110.1(2) . . ?
C111 C113 C114 112.2(2) . . ?
C61 C113 C114 112.0(2) . . ?
C111 C113 H113 107.5 . . ?
C61 C113 H113 107.5 . . ?
C114 C113 H113 107.5 . . ?
C315 C114 C113 116.1(2) . . ?
C115 C114 C113 116.1(2) . . ?
C115 C114 H11C 108.3 . . ?
C113 C114 H11C 108.3 . . ?
C115 C114 H11D 108.3 . . ?
C113 C114 H11D 108.3 . . ?
H11C C114 H11D 107.4 . . ?
C116 C115 C114 106.3(8) . . ?
C116 C115 H11M 110.5 . . ?
C114 C115 H11M 110.5 . . ?
C116 C115 H11N 110.5 . . ?
C114 C115 H11N 110.5 . . ?
H11M C115 H11N 108.7 . . ?
C115 C116 C117 116.2(15) . . ?
C115 C116 H11E 108.2 . . ?
C117 C116 H11E 108.2 . . ?
C115 C116 H11F 108.2 . . ?
C117 C116 H11F 108.2 . . ?
H11E C116 H11F 107.4 . . ?
C116 C117 C118 110.0(10) . . ?
C116 C117 H11G 109.7 . . ?
C118 C117 H11G 109.7 . . ?
C116 C117 H11H 109.7 . . ?
C118 C117 H11H 109.7 . . ?
H11G C117 H11H 108.2 . . ?
C119 C118 C117 115.9(8) . . ?
C119 C118 H11I 108.3 . . ?
C117 C118 H11I 108.3 . . ?
C119 C118 H11J 108.3 . . ?
C117 C118 H11J 108.3 . . ?
H11I C118 H11J 107.4 . . ?
C118 C119 C120 109.8(7) . . ?
C118 C119 H11K 109.7 . . ?
C120 C119 H11K 109.7 . . ?
C118 C119 H11L 109.7 . . ?
C120 C119 H11L 109.7 . . ?
H11K C119 H11L 108.2 . . ?
C119 C120 H12C 109.5 . . ?
C119 C120 H12D 109.5 . . ?
H12C C120 H12D 109.5 . . ?
C119 C120 H12E 109.5 . . ?
H12C C120 H12E 109.5 . . ?
H12D C120 H12E 109.5 . . ?
O20 C201 H20A 109.5 . . ?
O20 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
O20 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C28 C229 C30 111.2(7) . . ?
C28 C229 H22A 109.4 . . ?
C30 C229 H22A 109.4 . . ?
C28 C229 H22B 109.4 . . ?
C30 C229 H22B 109.4 . . ?
H22A C229 H22B 108.0 . . ?
C242 C241 C40 111.7(7) . . ?
C242 C241 H24N 109.3 . . ?
C40 C241 H24N 109.3 . . ?
C242 C241 H24O 109.3 . . ?
C40 C241 H24O 109.3 . . ?
H24N C241 H24O 107.9 . . ?
C243 C242 C241 125.2(18) . . ?
C243 C242 H24C 106.0 . . ?
C241 C242 H24C 106.0 . . ?
C243 C242 H24D 106.0 . . ?
C241 C242 H24D 106.0 . . ?
H24C C242 H24D 106.3 . . ?
C244 C243 C242 114.8(8) . . ?
C244 C243 H24E 108.6 . . ?
C242 C243 H24E 108.6 . . ?
C244 C243 H24F 108.6 . . ?
C242 C243 H24F 108.6 . . ?
H24E C243 H24F 107.5 . . ?
C243 C244 C245 113.6(6) . . ?
C243 C244 H24G 108.9 . . ?
C245 C244 H24G 108.9 . . ?
C243 C244 H24H 108.9 . . ?
C245 C244 H24H 108.8 . . ?
H24G C244 H24H 107.7 . . ?
C246 C245 C244 109.4(6) . . ?
C246 C245 H24I 109.8 . . ?
C244 C245 H24I 109.8 . . ?
C246 C245 H24J 109.8 . . ?
C244 C245 H24J 109.8 . . ?
H24I C245 H24J 108.2 . . ?
C245 C246 H24K 109.5 . . ?
C245 C246 H24L 109.5 . . ?
H24K C246 H24L 109.5 . . ?
C245 C246 H24M 109.5 . . ?
H24K C246 H24M 109.5 . . ?
H24L C246 H24M 109.5 . . ?
C54 C255 C256 114.0(8) . . ?
C54 C255 H25K 108.7 . . ?
C256 C255 H25K 108.7 . . ?
C54 C255 H25L 108.7 . . ?
C256 C255 H25L 108.7 . . ?
H25K C255 H25L 107.6 . . ?
C257 C256 C255 116.8(14) . . ?
C257 C256 H25C 108.1 . . ?
C255 C256 H25C 108.1 . . ?
C257 C256 H25D 108.1 . . ?
C255 C256 H25D 108.1 . . ?
H25C C256 H25D 107.3 . . ?
C258 C257 C256 114.4(8) . . ?
C258 C257 H25E 108.7 . . ?
C256 C257 H25E 108.7 . . ?
C258 C257 H25F 108.7 . . ?
C256 C257 H25F 108.7 . . ?
H25E C257 H25F 107.6 . . ?
C257 C258 C259 113.5(6) . . ?
C257 C258 H25G 108.9 . . ?
C259 C258 H25G 108.9 . . ?
C257 C258 H25H 108.9 . . ?
C259 C258 H25H 108.9 . . ?
H25G C258 H25H 107.7 . . ?
C260 C259 C258 110.0(6) . . ?
C260 C259 H25I 109.7 . . ?
C258 C259 H25I 109.7 . . ?
C260 C259 H25J 109.7 . . ?
C258 C259 H25J 109.7 . . ?
H25I C259 H25J 108.2 . . ?
C259 C260 H26C 109.5 . . ?
C259 C260 H26D 109.5 . . ?
H26C C260 H26D 109.5 . . ?
C259 C260 H26E 109.5 . . ?
H26C C260 H26E 109.5 . . ?
H26D C260 H26E 109.5 . . ?
C72 C273 C274 117.0(10) . . ?
C72 C273 H27C 108.0 . . ?
C274 C273 H27C 108.0 . . ?
C72 C273 H27D 108.0 . . ?
C274 C273 H27D 108.0 . . ?
H27C C273 H27D 107.3 . . ?
C273 C274 C275 118.1(12) . . ?
C273 C274 H27E 107.8 . . ?
C275 C274 H27E 107.8 . . ?
C273 C274 H27F 107.8 . . ?
C275 C274 H27F 107.8 . . ?
H27E C274 H27F 107.1 . . ?
C274 C275 C276 153.7(12) . . ?
C274 C275 H27G 98.1 . . ?
C276 C275 H27G 98.1 . . ?
C274 C275 H27H 98.1 . . ?
C276 C275 H27H 98.1 . . ?
H27G C275 H27H 103.7 . . ?
C275 C276 H27I 109.5 . . ?
C275 C276 H27J 109.5 . . ?
H27I C276 H27J 109.5 . . ?
C275 C276 H27K 109.5 . . ?
H27I C276 H27K 109.5 . . ?
H27J C276 H27K 109.5 . . ?
C275 C276 H27L 109.5 . . ?
H27I C276 H27L 141.1 . . ?
H27J C276 H27L 56.3 . . ?
H27K C276 H27L 56.3 . . ?
C275 C276 H27M 109.5 . . ?
H27I C276 H27M 56.3 . . ?
H27J C276 H27M 141.1 . . ?
H27K C276 H27M 56.3 . . ?
H27L C276 H27M 109.5 . . ?
C275 C276 H27N 109.5 . . ?
H27I C276 H27N 56.3 . . ?
H27J C276 H27N 56.3 . . ?
H27K C276 H27N 141.1 . . ?
H27L C276 H27N 109.5 . . ?
H27M C276 H27N 109.5 . . ?
C114 C315 C316 113.2(9) . . ?
C114 C315 H31I 108.9 . . ?
C316 C315 H31I 108.9 . . ?
C114 C315 H31J 108.9 . . ?
C316 C315 H31J 108.9 . . ?
H31I C315 H31J 107.8 . . ?
C317 C316 C315 114.6(17) . . ?
C317 C316 H31A 108.6 . . ?
C315 C316 H31A 108.6 . . ?
C317 C316 H31B 108.6 . . ?
C315 C316 H31B 108.6 . . ?
H31A C316 H31B 107.6 . . ?
C318 C317 C316 114.3(7) . . ?
C318 C317 H31C 108.7 . . ?
C316 C317 H31C 108.7 . . ?
C318 C317 H31D 108.7 . . ?
C316 C317 H31D 108.7 . . ?
H31C C317 H31D 107.6 . . ?
C317 C318 C319 114.0(6) . . ?
C317 C318 H31E 108.8 . . ?
C319 C318 H31E 108.8 . . ?
C317 C318 H31F 108.8 . . ?
C319 C318 H31F 108.8 . . ?
H31E C318 H31F 107.7 . . ?
C320 C319 C318 110.6(5) . . ?
C320 C319 H31G 109.5 . . ?
C318 C319 H31G 109.5 . . ?
C320 C319 H31H 109.5 . . ?
C318 C319 H31H 109.5 . . ?
H31G C319 H31H 108.1 . . ?
C319 C320 H32A 109.5 . . ?
C319 C320 H32B 109.5 . . ?
H32A C320 H32B 109.5 . . ?
C319 C320 H32C 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?
C72 C373 C374 112.6(8) . . ?
C72 C373 H37D 109.1 . . ?
C374 C373 H37D 109.1 . . ?
C72 C373 H37E 109.1 . . ?
C374 C373 H37E 109.1 . . ?
H37D C373 H37E 107.8 . . ?
C375 C374 C373 169(2) . . ?
C375 C374 H37F 93.3 . . ?
C373 C374 H37F 93.3 . . ?
C375 C374 H37G 93.3 . . ?
C373 C374 H37G 93.3 . . ?
H37F C374 H37G 103.0 . . ?
C374 C375 C376 106.6(7) . . ?
C374 C375 H37H 110.4 . . ?
C376 C375 H37H 110.4 . . ?
C374 C375 H37I 110.4 . . ?
C376 C375 H37I 110.4 . . ?
H37H C375 H37I 108.6 . . ?
C375 C376 H37J 109.5 . . ?
C375 C376 H37K 109.5 . . ?
H37J C376 H37K 109.5 . . ?
C375 C376 H37L 109.5 . . ?
H37J C376 H37L 109.5 . . ?
H37K C376 H37L 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.385(4) . ?
O1 C7 1.435(4) . ?
O2 C4 1.358(4) . ?
O2 C8 1.418(4) . ?
O3 C18 1.376(3) . ?
O3 H3O 0.8400 . ?
O4 C20 1.364(4) . ?
O4 H4O 0.8400 . ?
O5 C32 1.370(4) . ?
O5 C37 1.387(5) . ?
O6 C34 1.390(4) . ?
O6 C38 1.418(5) . ?
O7 C48 1.388(4) . ?
O7 H7O 0.8400 . ?
O8 C50 1.393(4) . ?
O8 H8O 0.8400 . ?
O9 C62 1.373(3) . ?
O9 C67 1.438(4) . ?
O10 C64 1.367(4) . ?
O10 C68 1.423(4) . ?
O11 C78 1.368(4) . ?
O11 H11O 0.8400 . ?
O12 C80 1.373(4) . ?
O12 H12O 0.8400 . ?
O13 C92 1.390(4) . ?
O13 C97 1.428(4) . ?
O14 C94 1.361(4) . ?
O14 C98 1.418(4) . ?
O15 C108 1.364(4) . ?
O15 H15O 0.8400 . ?
O16 C110 1.384(3) . ?
O16 H16O 0.8400 . ?
O20 C201 1.415(6) . ?
O20 H20 0.8400 . ?
C1 C6 1.396(4) . ?
C1 C2 1.406(4) . ?
C1 C53 1.521(4) . ?
C2 C3 1.379(4) . ?
C3 C4 1.393(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(4) . ?
C5 C6 1.390(4) . ?
C5 C9 1.520(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C17 1.525(4) . ?
C9 C10 1.537(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.524(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.532(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.507(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.537(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.492(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.486(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.394(4) . ?
C17 C18 1.396(4) . ?
C18 C19 1.386(4) . ?
C19 C20 1.395(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(4) . ?
C21 C22 1.386(4) . ?
C21 C23 1.529(4) . ?
C22 H22 0.9500 . ?
C23 C31 1.521(4) . ?
C23 C24 1.535(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.518(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.517(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.540(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.470(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.375(11) . ?
C28 C229 1.529(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.691(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C229 1.533(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.392(5) . ?
C31 C36 1.395(4) . ?
C32 C33 1.392(5) . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(5) . ?
C35 C36 1.392(4) . ?
C35 C39 1.527(4) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C47 1.514(5) . ?
C39 C40 1.527(5) . ?
C39 H39 1.0000 . ?
C40 C241 1.525(5) . ?
C40 C41 1.525(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.523(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.529(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.469(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.518(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.516(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.396(4) . ?
C47 C52 1.397(4) . ?
C48 C49 1.374(5) . ?
C49 C50 1.380(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(4) . ?
C51 C52 1.392(4) . ?
C51 C53 1.522(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.534(4) . ?
C53 H53 1.0000 . ?
C54 C255 1.530(4) . ?
C54 C55 1.530(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.516(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.506(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.544(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.546(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.537(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.383(4) . ?
C61 C62 1.405(4) . ?
C61 C113 1.529(4) . ?
C62 C63 1.389(4) . ?
C63 C64 1.392(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.404(4) . ?
C65 C66 1.393(4) . ?
C65 C69 1.526(4) . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C77 1.521(4) . ?
C69 C70 1.541(4) . ?
C69 H69 1.0000 . ?
C70 C71 1.519(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.527(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.530(9) . ?
C72 C373 1.531(10) . ?
C72 C273 1.532(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.542(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.539(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.547(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 H76D 0.9800 . ?
C76 H76E 0.9800 . ?
C76 H76F 0.9800 . ?
C77 C82 1.399(4) . ?
C77 C78 1.405(4) . ?
C78 C79 1.389(5) . ?
C79 C80 1.377(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.402(4) . ?
C81 C82 1.391(4) . ?
C81 C83 1.532(4) . ?
C82 H82 0.9500 . ?
C83 C91 1.515(4) . ?
C83 C84 1.542(4) . ?
C83 H83 1.0000 . ?
C84 C85 1.524(5) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.553(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.513(5) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.527(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.520(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.543(7) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.389(4) . ?
C91 C96 1.400(4) . ?
C92 C93 1.386(5) . ?
C93 C94 1.397(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.406(4) . ?
C95 C96 1.377(4) . ?
C95 C99 1.525(4) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C107 1.524(4) . ?
C99 C100 1.543(4) . ?
C99 H99 1.0000 . ?
C100 C101 1.523(4) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C102 1.530(4) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C102 C103 1.520(4) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C103 C104 1.519(5) . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C104 C105 1.515(5) . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C105 C106 1.522(5) . ?
C105 H10M 0.9900 . ?
C105 H10N 0.9900 . ?
C106 H10O 0.9800 . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C107 C112 1.387(4) . ?
C107 C108 1.404(4) . ?
C108 C109 1.396(4) . ?
C109 C110 1.374(4) . ?
C109 H109 0.9500 . ?
C110 C111 1.396(4) . ?
C111 C112 1.400(4) . ?
C111 C113 1.524(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.541(4) . ?
C113 H113 1.0000 . ?
C114 C315 1.520(4) . ?
C114 C115 1.520(4) . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C115 C116 1.485(18) . ?
C115 H11M 0.9900 . ?
C115 H11N 0.9900 . ?
C116 C117 1.529(16) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
C117 C118 1.582(13) . ?
C117 H11G 0.9900 . ?
C117 H11H 0.9900 . ?
C118 C119 1.515(10) . ?
C118 H11I 0.9900 . ?
C118 H11J 0.9900 . ?
C119 C120 1.553(12) . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C229 H22A 0.9900 . ?
C229 H22B 0.9900 . ?
C241 C242 1.52(3) . ?
C241 H24N 0.9900 . ?
C241 H24O 0.9900 . ?
C242 C243 1.522(9) . ?
C242 H24C 0.9900 . ?
C242 H24D 0.9900 . ?
C243 C244 1.472(9) . ?
C243 H24E 0.9900 . ?
C243 H24F 0.9900 . ?
C244 C245 1.520(8) . ?
C244 H24G 0.9900 . ?
C244 H24H 0.9900 . ?
C245 C246 1.518(10) . ?
C245 H24I 0.9900 . ?
C245 H24J 0.9900 . ?
C246 H24K 0.9800 . ?
C246 H24L 0.9800 . ?
C246 H24M 0.9800 . ?
C255 C256 1.551(19) . ?
C255 H25K 0.9900 . ?
C255 H25L 0.9900 . ?
C256 C257 1.525(9) . ?
C256 H25C 0.9900 . ?
C256 H25D 0.9900 . ?
C257 C258 1.475(9) . ?
C257 H25E 0.9900 . ?
C257 H25F 0.9900 . ?
C258 C259 1.519(8) . ?
C258 H25G 0.9900 . ?
C258 H25H 0.9900 . ?
C259 C260 1.515(9) . ?
C259 H25I 0.9900 . ?
C259 H25J 0.9900 . ?
C260 H26C 0.9800 . ?
C260 H26D 0.9800 . ?
C260 H26E 0.9800 . ?
C273 C274 1.540(10) . ?
C273 H27C 0.9900 . ?
C273 H27D 0.9900 . ?
C274 C275 1.562(8) . ?
C274 H27E 0.9900 . ?
C274 H27F 0.9900 . ?
C275 C276 1.562(9) . ?
C275 H27G 0.9900 . ?
C275 H27H 0.9900 . ?
C276 H27I 0.9800 . ?
C276 H27J 0.9800 . ?
C276 H27K 0.9800 . ?
C276 H27L 0.9800 . ?
C276 H27M 0.9800 . ?
C276 H27N 0.9800 . ?
C315 C316 1.61(2) . ?
C315 H31I 0.9900 . ?
C315 H31J 0.9900 . ?
C316 C317 1.526(9) . ?
C316 H31A 0.9900 . ?
C316 H31B 0.9900 . ?
C317 C318 1.474(9) . ?
C317 H31C 0.9900 . ?
C317 H31D 0.9900 . ?
C318 C319 1.514(8) . ?
C318 H31E 0.9900 . ?
C318 H31F 0.9900 . ?
C319 C320 1.512(9) . ?
C319 H31G 0.9900 . ?
C319 H31H 0.9900 . ?
C320 H32A 0.9800 . ?
C320 H32B 0.9800 . ?
C320 H32C 0.9800 . ?
C373 C374 1.543(10) . ?
C373 H37D 0.9900 . ?
C373 H37E 0.9900 . ?
C374 C375 1.523(9) . ?
C374 H37F 0.9900 . ?
C374 H37G 0.9900 . ?
C375 C376 1.533(10) . ?
C375 H37H 0.9900 . ?
C375 H37I 0.9900 . ?
C376 H37J 0.9800 . ?
C376 H37K 0.9800 . ?
C376 H37L 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 O1 C2 C3 -0.9(4) . . . . ?
C7 O1 C2 C1 -179.8(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C53 C1 C2 C3 -179.0(3) . . . . ?
C6 C1 C2 O1 179.9(3) . . . . ?
C53 C1 C2 O1 -0.1(4) . . . . ?
O1 C2 C3 C4 -179.4(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C8 O2 C4 C3 -8.2(5) . . . . ?
C8 O2 C4 C5 170.6(3) . . . . ?
C2 C3 C4 O2 178.3(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
O2 C4 C5 C6 -178.0(3) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
O2 C4 C5 C9 0.7(4) . . . . ?
C3 C4 C5 C9 179.6(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C9 C5 C6 C1 -179.0(3) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
C53 C1 C6 C5 179.4(3) . . . . ?
C6 C5 C9 C17 -99.1(3) . . . . ?
C4 C5 C9 C17 82.2(3) . . . . ?
C6 C5 C9 C10 25.6(4) . . . . ?
C4 C5 C9 C10 -153.1(3) . . . . ?
C5 C9 C10 C11 178.0(2) . . . . ?
C17 C9 C10 C11 -55.7(3) . . . . ?
C9 C10 C11 C12 -170.7(3) . . . . ?
C10 C11 C12 C13 -175.9(3) . . . . ?
C11 C12 C13 C14 -172.6(3) . . . . ?
C12 C13 C14 C15 178.2(4) . . . . ?
C13 C14 C15 C16 -177.8(5) . . . . ?
C5 C9 C17 C22 60.6(4) . . . . ?
C10 C9 C17 C22 -66.6(3) . . . . ?
C5 C9 C17 C18 -126.3(3) . . . . ?
C10 C9 C17 C18 106.5(3) . . . . ?
C22 C17 C18 O3 179.7(3) . . . . ?
C9 C17 C18 O3 6.3(4) . . . . ?
C22 C17 C18 C19 1.4(4) . . . . ?
C9 C17 C18 C19 -172.0(3) . . . . ?
O3 C18 C19 C20 -176.7(3) . . . . ?
C17 C18 C19 C20 1.6(5) . . . . ?
C18 C19 C20 O4 175.6(3) . . . . ?
C18 C19 C20 C21 -2.5(5) . . . . ?
O4 C20 C21 C22 -177.7(3) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
O4 C20 C21 C23 -4.9(5) . . . . ?
C19 C20 C21 C23 173.2(3) . . . . ?
C20 C21 C22 C17 2.7(5) . . . . ?
C23 C21 C22 C17 -170.2(3) . . . . ?
C18 C17 C22 C21 -3.6(5) . . . . ?
C9 C17 C22 C21 169.9(3) . . . . ?
C22 C21 C23 C31 -64.8(4) . . . . ?
C20 C21 C23 C31 122.6(3) . . . . ?
C22 C21 C23 C24 60.7(4) . . . . ?
C20 C21 C23 C24 -112.0(3) . . . . ?
C31 C23 C24 C25 -177.9(3) . . . . ?
C21 C23 C24 C25 57.6(3) . . . . ?
C23 C24 C25 C26 -170.3(3) . . . . ?
C24 C25 C26 C27 179.6(4) . . . . ?
C25 C26 C27 C28 -167.6(5) . . . . ?
C26 C27 C28 C29 -62.6(7) . . . . ?
C26 C27 C28 C229 -127.5(7) . . . . ?
C27 C28 C29 C30 -165.0(5) . . . . ?
C21 C23 C31 C32 -72.7(4) . . . . ?
C24 C23 C31 C32 163.8(3) . . . . ?
C21 C23 C31 C36 108.2(3) . . . . ?
C24 C23 C31 C36 -15.3(4) . . . . ?
C37 O5 C32 C33 16.2(5) . . . . ?
C37 O5 C32 C31 -163.6(3) . . . . ?
C36 C31 C32 O5 178.3(3) . . . . ?
C23 C31 C32 O5 -0.9(4) . . . . ?
C36 C31 C32 C33 -1.6(5) . . . . ?
C23 C31 C32 C33 179.3(3) . . . . ?
O5 C32 C33 C34 -179.1(3) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C32 C33 C34 O6 -179.9(3) . . . . ?
C32 C33 C34 C35 1.0(5) . . . . ?
C38 O6 C34 C33 -3.8(5) . . . . ?
C38 O6 C34 C35 175.3(3) . . . . ?
C33 C34 C35 C36 -1.8(5) . . . . ?
O6 C34 C35 C36 179.1(3) . . . . ?
C33 C34 C35 C39 179.3(3) . . . . ?
O6 C34 C35 C39 0.2(4) . . . . ?
C34 C35 C36 C31 0.9(4) . . . . ?
C39 C35 C36 C31 179.8(3) . . . . ?
C32 C31 C36 C35 0.8(4) . . . . ?
C23 C31 C36 C35 179.9(3) . . . . ?
C36 C35 C39 C47 -100.4(3) . . . . ?
C34 C35 C39 C47 78.5(4) . . . . ?
C36 C35 C39 C40 27.8(4) . . . . ?
C34 C35 C39 C40 -153.3(3) . . . . ?
C47 C39 C40 C241 -59.2(4) . . . . ?
C35 C39 C40 C241 174.0(3) . . . . ?
C47 C39 C40 C41 -59.2(4) . . . . ?
C35 C39 C40 C41 174.0(3) . . . . ?
C39 C40 C41 C42 -164.3(5) . . . . ?
C40 C41 C42 C43 -178.8(6) . . . . ?
C41 C42 C43 C44 73.0(10) . . . . ?
C42 C43 C44 C45 -178.2(7) . . . . ?
C43 C44 C45 C46 -174.0(8) . . . . ?
C40 C39 C47 C48 118.4(3) . . . . ?
C35 C39 C47 C48 -113.3(3) . . . . ?
C40 C39 C47 C52 -60.8(3) . . . . ?
C35 C39 C47 C52 67.6(4) . . . . ?
C52 C47 C48 C49 1.7(4) . . . . ?
C39 C47 C48 C49 -177.5(3) . . . . ?
C52 C47 C48 O7 -176.3(3) . . . . ?
C39 C47 C48 O7 4.5(4) . . . . ?
O7 C48 C49 C50 176.5(3) . . . . ?
C47 C48 C49 C50 -1.6(5) . . . . ?
C48 C49 C50 O8 -177.3(3) . . . . ?
C48 C49 C50 C51 1.4(5) . . . . ?
C49 C50 C51 C52 -1.2(4) . . . . ?
O8 C50 C51 C52 177.5(2) . . . . ?
C49 C50 C51 C53 178.9(3) . . . . ?
O8 C50 C51 C53 -2.5(4) . . . . ?
C50 C51 C52 C47 1.4(4) . . . . ?
C53 C51 C52 C47 -178.7(3) . . . . ?
C48 C47 C52 C51 -1.6(4) . . . . ?
C39 C47 C52 C51 177.6(3) . . . . ?
C6 C1 C53 C51 104.6(3) . . . . ?
C2 C1 C53 C51 -75.4(3) . . . . ?
C6 C1 C53 C54 -21.7(4) . . . . ?
C2 C1 C53 C54 158.3(3) . . . . ?
C52 C51 C53 C1 -73.4(3) . . . . ?
C50 C51 C53 C1 106.5(3) . . . . ?
C52 C51 C53 C54 54.2(3) . . . . ?
C50 C51 C53 C54 -125.9(3) . . . . ?
C1 C53 C54 C255 -166.0(3) . . . . ?
C51 C53 C54 C255 67.7(3) . . . . ?
C1 C53 C54 C55 -166.0(3) . . . . ?
C51 C53 C54 C55 67.7(3) . . . . ?
C53 C54 C55 C56 -172.9(5) . . . . ?
C54 C55 C56 C57 -170.8(7) . . . . ?
C55 C56 C57 C58 -167.8(8) . . . . ?
C56 C57 C58 C59 -173.0(8) . . . . ?
C57 C58 C59 C60 -168.8(9) . . . . ?
C67 O9 C62 C63 -7.2(4) . . . . ?
C67 O9 C62 C61 172.0(3) . . . . ?
C66 C61 C62 O9 -177.8(2) . . . . ?
C113 C61 C62 O9 0.5(4) . . . . ?
C66 C61 C62 C63 1.4(4) . . . . ?
C113 C61 C62 C63 179.7(3) . . . . ?
O9 C62 C63 C64 -179.9(3) . . . . ?
C61 C62 C63 C64 1.0(4) . . . . ?
C68 O10 C64 C63 16.1(6) . . . . ?
C68 O10 C64 C65 -164.8(3) . . . . ?
C62 C63 C64 O10 176.6(3) . . . . ?
C62 C63 C64 C65 -2.5(5) . . . . ?
O10 C64 C65 C66 -177.6(3) . . . . ?
C63 C64 C65 C66 1.5(4) . . . . ?
O10 C64 C65 C69 3.4(5) . . . . ?
C63 C64 C65 C69 -177.5(3) . . . . ?
C62 C61 C66 C65 -2.4(4) . . . . ?
C113 C61 C66 C65 179.3(2) . . . . ?
C64 C65 C66 C61 1.0(4) . . . . ?
C69 C65 C66 C61 -180.0(2) . . . . ?
C66 C65 C69 C77 -74.1(3) . . . . ?
C64 C65 C69 C77 104.8(3) . . . . ?
C66 C65 C69 C70 51.5(3) . . . . ?
C64 C65 C69 C70 -129.5(3) . . . . ?
C77 C69 C70 C71 179.7(2) . . . . ?
C65 C69 C70 C71 55.7(3) . . . . ?
C69 C70 C71 C72 -174.3(3) . . . . ?
C70 C71 C72 C73 -177(2) . . . . ?
C70 C71 C72 C373 176(3) . . . . ?
C70 C71 C72 C273 -178.9(11) . . . . ?
C71 C72 C73 C74 -158(2) . . . . ?
C72 C73 C74 C75 -63(4) . . . . ?
C73 C74 C75 C76 -178.7(14) . . . . ?
C65 C69 C77 C82 100.7(3) . . . . ?
C70 C69 C77 C82 -24.1(4) . . . . ?
C65 C69 C77 C78 -78.5(3) . . . . ?
C70 C69 C77 C78 156.6(2) . . . . ?
C82 C77 C78 O11 177.9(2) . . . . ?
C69 C77 C78 O11 -2.8(4) . . . . ?
C82 C77 C78 C79 -3.0(4) . . . . ?
C69 C77 C78 C79 176.2(3) . . . . ?
O11 C78 C79 C80 -178.4(3) . . . . ?
C77 C78 C79 C80 2.5(5) . . . . ?
C78 C79 C80 O12 -179.7(3) . . . . ?
C78 C79 C80 C81 0.0(5) . . . . ?
O12 C80 C81 C82 178.0(3) . . . . ?
C79 C80 C81 C82 -1.8(4) . . . . ?
O12 C80 C81 C83 -3.5(5) . . . . ?
C79 C80 C81 C83 176.8(3) . . . . ?
C80 C81 C82 C77 1.1(4) . . . . ?
C83 C81 C82 C77 -177.4(3) . . . . ?
C78 C77 C82 C81 1.2(4) . . . . ?
C69 C77 C82 C81 -178.0(3) . . . . ?
C82 C81 C83 C91 -104.9(3) . . . . ?
C80 C81 C83 C91 76.6(3) . . . . ?
C82 C81 C83 C84 20.8(4) . . . . ?
C80 C81 C83 C84 -157.7(3) . . . . ?
C91 C83 C84 C85 -56.6(4) . . . . ?
C81 C83 C84 C85 176.5(3) . . . . ?
C83 C84 C85 C86 178.9(3) . . . . ?
C84 C85 C86 C87 -172.9(4) . . . . ?
C85 C86 C87 C88 -170.7(4) . . . . ?
C86 C87 C88 C89 -179.9(4) . . . . ?
C87 C88 C89 C90 -172.9(4) . . . . ?
C81 C83 C91 C92 -118.1(3) . . . . ?
C84 C83 C91 C92 115.4(3) . . . . ?
C81 C83 C91 C96 66.7(3) . . . . ?
C84 C83 C91 C96 -59.8(3) . . . . ?
C96 C91 C92 C93 3.7(4) . . . . ?
C83 C91 C92 C93 -171.7(3) . . . . ?
C96 C91 C92 O13 -175.9(2) . . . . ?
C83 C91 C92 O13 8.8(4) . . . . ?
C97 O13 C92 C93 0.6(4) . . . . ?
C97 O13 C92 C91 -179.9(3) . . . . ?
C91 C92 C93 C94 -1.7(4) . . . . ?
O13 C92 C93 C94 177.8(3) . . . . ?
C98 O14 C94 C93 9.8(4) . . . . ?
C98 O14 C94 C95 -172.1(3) . . . . ?
C92 C93 C94 O14 176.8(3) . . . . ?
C92 C93 C94 C95 -1.3(4) . . . . ?
O14 C94 C95 C96 -176.3(2) . . . . ?
C93 C94 C95 C96 2.0(4) . . . . ?
O14 C94 C95 C99 1.3(4) . . . . ?
C93 C94 C95 C99 179.6(2) . . . . ?
C94 C95 C96 C91 0.2(4) . . . . ?
C99 C95 C96 C91 -177.4(2) . . . . ?
C92 C91 C96 C95 -3.0(4) . . . . ?
C83 C91 C96 C95 172.5(2) . . . . ?
C96 C95 C99 C107 -61.3(3) . . . . ?
C94 C95 C99 C107 121.1(3) . . . . ?
C96 C95 C99 C100 64.2(3) . . . . ?
C94 C95 C99 C100 -113.4(3) . . . . ?
C107 C99 C100 C101 -174.3(3) . . . . ?
C95 C99 C100 C101 60.8(3) . . . . ?
C99 C100 C101 C102 -170.8(3) . . . . ?
C100 C101 C102 C103 -175.6(3) . . . . ?
C101 C102 C103 C104 -178.3(3) . . . . ?
C102 C103 C104 C105 -176.6(3) . . . . ?
C103 C104 C105 C106 -179.8(4) . . . . ?
C95 C99 C107 C112 105.7(3) . . . . ?
C100 C99 C107 C112 -18.4(4) . . . . ?
C95 C99 C107 C108 -74.3(3) . . . . ?
C100 C99 C107 C108 161.6(3) . . . . ?
C112 C107 C108 O15 -178.1(2) . . . . ?
C99 C107 C108 O15 1.9(4) . . . . ?
C112 C107 C108 C109 2.8(4) . . . . ?
C99 C107 C108 C109 -177.2(3) . . . . ?
O15 C108 C109 C110 179.4(3) . . . . ?
C107 C108 C109 C110 -1.6(4) . . . . ?
C108 C109 C110 O16 178.4(2) . . . . ?
C108 C109 C110 C111 -1.0(4) . . . . ?
C109 C110 C111 C112 2.1(4) . . . . ?
O16 C110 C111 C112 -177.2(2) . . . . ?
C109 C110 C111 C113 -176.3(2) . . . . ?
O16 C110 C111 C113 4.3(4) . . . . ?
C108 C107 C112 C111 -1.6(4) . . . . ?
C99 C107 C112 C111 178.4(3) . . . . ?
C110 C111 C112 C107 -0.8(4) . . . . ?
C113 C111 C112 C107 177.6(2) . . . . ?
C110 C111 C113 C61 74.2(3) . . . . ?
C112 C111 C113 C61 -104.2(3) . . . . ?
C110 C111 C113 C114 -160.5(2) . . . . ?
C112 C111 C113 C114 21.2(3) . . . . ?
C66 C61 C113 C111 75.0(3) . . . . ?
C62 C61 C113 C111 -103.2(3) . . . . ?
C66 C61 C113 C114 -50.5(3) . . . . ?
C62 C61 C113 C114 131.3(3) . . . . ?
C111 C113 C114 C315 177.6(2) . . . . ?
C61 C113 C114 C315 -58.0(3) . . . . ?
C111 C113 C114 C115 177.6(2) . . . . ?
C61 C113 C114 C115 -58.0(3) . . . . ?
C113 C114 C115 C116 -167.8(13) . . . . ?
C114 C115 C116 C117 -177.1(17) . . . . ?
C115 C116 C117 C118 -175.3(16) . . . . ?
C116 C117 C118 C119 -175.4(15) . . . . ?
C117 C118 C119 C120 -174.0(9) . . . . ?
C27 C28 C229 C30 135.4(8) . . . . ?
C39 C40 C241 C242 165.4(14) . . . . ?
C40 C241 C242 C243 -169.3(18) . . . . ?
C241 C242 C243 C244 -38(3) . . . . ?
C242 C243 C244 C245 -154(4) . . . . ?
C243 C244 C245 C246 10(7) . . . . ?
C53 C54 C255 C256 -160.0(9) . . . . ?
C54 C255 C256 C257 -175.0(12) . . . . ?
C255 C256 C257 C258 179.0(14) . . . . ?
C256 C257 C258 C259 176.6(15) . . . . ?
C257 C258 C259 C260 -174.3(14) . . . . ?
C71 C72 C273 C274 148.2(14) . . . . ?
C72 C273 C274 C275 50(2) . . . . ?
C273 C274 C275 C276 110(3) . . . . ?
C113 C114 C315 C316 -167.0(15) . . . . ?
C114 C315 C316 C317 -158.0(19) . . . . ?
C315 C316 C317 C318 169.8(17) . . . . ?
C316 C317 C318 C319 68(2) . . . . ?
C317 C318 C319 C320 -175.0(11) . . . . ?
C71 C72 C373 C374 -164(3) . . . . ?
C72 C373 C374 C375 67(11) . . . . ?
C373 C374 C375 C376 -146(7) . . . . ?
