#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:06:14 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301780 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/18/1551890.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_1551890
loop_
_publ_author_name
'Mattia Silvi'
'Charlie Verrier'
'Yannick P. Rey'
'Luca Buzzetti'
'Paolo Melchiorre'
_publ_section_title
;
 Visible-light excitation of iminium ions enables the enantioselective
 catalytic beta-alkylation of enals
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              868
_journal_page_last               873
_journal_paper_doi               10.1038/nchem.2748
_journal_volume                  9
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C33 H26 O2 S'
_chemical_formula_weight         486.60
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 97.4465(18)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   29.4752(19)
_cell_length_b                   8.8183(6)
_cell_length_c                   37.823(2)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.23
_cell_volume                     9748.1(10)
_computing_cell_refinement       'Bruker APEX2 v2014.9-0'
_computing_data_collection       'Bruker APEX2 v2014.9-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            90192
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.470
_diffrn_reflns_theta_min         0.697
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 9909 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2593
_refine_ls_number_reflns         34785
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+54.0936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1935
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                26903
_reflns_number_total             34785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2748-s3.cif
_cod_data_source_block           mo_BUZ320-b_0m
_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 built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        9748.0(11)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1551890
_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   0.960
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.0231(3) 0.5799(11) 0.5709(2) 0.021(2) Uani 1 1 d . . . . .
C2A C -0.0018(3) 0.4920(11) 0.5438(2) 0.027(2) Uani 1 1 d . . . . .
H2A H -0.0253 0.4255 0.5493 0.032 Uiso 1 1 calc R U . . .
C3A C 0.0086(3) 0.5037(11) 0.5095(2) 0.021(2) Uani 1 1 d . . . . .
H3A H -0.0078 0.4436 0.4913 0.025 Uiso 1 1 calc R U . . .
C4A C 0.0419(3) 0.6002(11) 0.5011(2) 0.024(2) Uani 1 1 d . . . . .
H4A H 0.0478 0.6081 0.4770 0.028 Uiso 1 1 calc R U . . .
C5A C 0.0672(4) 0.6869(12) 0.5273(2) 0.032(2) Uani 1 1 d . . . . .
H5A H 0.0908 0.7523 0.5215 0.038 Uiso 1 1 calc R U . . .
C6A C 0.0575(3) 0.6760(11) 0.5620(2) 0.026(2) Uani 1 1 d . . . . .
H6A H 0.0745 0.7350 0.5802 0.032 Uiso 1 1 calc R U . . .
C7A C 0.0333(3) 0.7244(11) 0.6365(2) 0.023(2) Uani 1 1 d . . . . .
H7A1 H 0.0664 0.7083 0.6444 0.027 Uiso 1 1 calc R U . . .
H7A2 H 0.0301 0.8106 0.6196 0.027 Uiso 1 1 calc R U . . .
C8A C 0.0092(3) 0.7622(11) 0.6689(2) 0.021(2) Uani 1 1 d . . . . .
H8A H -0.0241 0.7761 0.6603 0.025 Uiso 1 1 calc R U . . .
C9A C 0.0277(3) 0.9121(11) 0.6835(2) 0.0196(18) Uani 1 1 d . U . . .
C10A C 0.0737(3) 0.9289(11) 0.6971(2) 0.0202(18) Uani 1 1 d . U . . .
H10A H 0.0939 0.8448 0.6972 0.024 Uiso 1 1 calc R U . . .
C11A C 0.0901(3) 1.0659(13) 0.7104(2) 0.0237(18) Uani 1 1 d . U . . .
H11A H 0.1214 1.0742 0.7201 0.028 Uiso 1 1 calc R U . . .
C12A C 0.0625(3) 1.1911(12) 0.7099(2) 0.027(2) Uani 1 1 d . U . . .
H12A H 0.0745 1.2863 0.7183 0.032 Uiso 1 1 calc R U . . .
C13A C 0.0163(4) 1.1750(12) 0.6966(2) 0.028(2) Uani 1 1 d . U . . .
H13A H -0.0036 1.2600 0.6962 0.034 Uiso 1 1 calc R U . . .
C14A C -0.0006(3) 1.0374(12) 0.6842(2) 0.0225(18) Uani 1 1 d . U . . .
H14A H -0.0323 1.0278 0.6758 0.027 Uiso 1 1 calc R U . . .
C15A C 0.0136(3) 0.6331(11) 0.6962(2) 0.023(2) Uani 1 1 d . . . . .
H15A H -0.0038 0.5442 0.6858 0.027 Uiso 1 1 calc R U . . .
H15B H 0.0461 0.6031 0.7014 0.027 Uiso 1 1 calc R U . . .
C16A C -0.0038(3) 0.6767(11) 0.7304(2) 0.023(2) Uani 1 1 d . . . . .
H16A H 0.0145 0.7611 0.7421 0.027 Uiso 1 1 calc R U . . .
H16B H -0.0362 0.7092 0.7257 0.027 Uiso 1 1 calc R U . . .
C17A C 0.0009(3) 0.5669(12) 0.7878(2) 0.0207(19) Uani 1 1 d . . . . .
C18A C 0.0042(3) 0.4216(10) 0.8077(2) 0.0189(19) Uani 1 1 d D . . . .
C19A C 0.0059(3) 0.2879(10) 0.7886(2) 0.021(2) Uani 1 1 d D . . . .
H19A H 0.0051 0.2926 0.7634 0.025 Uiso 1 1 calc R U . . .
C20A C 0.0088(3) 0.1495(10) 0.8051(2) 0.026(2) Uani 1 1 d D . . . .
H20A H 0.0107 0.0606 0.7912 0.031 Uiso 1 1 calc R U . . .
C21A C 0.0091(3) 0.1356(9) 0.8418(2) 0.0192(19) Uani 1 1 d D . . . .
C22A C 0.0058(3) 0.2694(9) 0.8616(2) 0.021(2) Uani 1 1 d D . . . .
C23A C 0.0028(3) 0.4140(9) 0.84515(19) 0.0162(18) Uani 1 1 d D . . . .
C24A C 0.0129(3) -0.0083(10) 0.8596(2) 0.030(2) Uani 1 1 d D . . . .
H24A H 0.0166 -0.0974 0.8461 0.035 Uiso 1 1 calc R U . . .
C25A C 0.0115(3) -0.0203(10) 0.8949(2) 0.030(2) Uani 1 1 d D . . . .
H25A H 0.0145 -0.1172 0.9059 0.036 Uiso 1 1 calc R U . . .
C26A C 0.0056(3) 0.1108(10) 0.9160(2) 0.032(2) Uani 1 1 d D . . . .
C27A C 0.0033(3) 0.2553(9) 0.8991(2) 0.021(2) Uani 1 1 d D . . . .
C28A C 0.0022(3) 0.1026(11) 0.9520(2) 0.030(2) Uani 1 1 d D . . . .
H28A H 0.0036 0.0061 0.9633 0.037 Uiso 1 1 calc R U . . .
C29A C -0.0032(3) 0.2305(11) 0.9723(2) 0.031(2) Uani 1 1 d D . . . .
H29A H -0.0053 0.2216 0.9970 0.037 Uiso 1 1 calc R U . . .
C30A C -0.0055(3) 0.3713(11) 0.9562(2) 0.032(2) Uani 1 1 d D . . . .
H30A H -0.0094 0.4592 0.9700 0.038 Uiso 1 1 calc R U . . .
C31A C -0.0021(3) 0.3864(10) 0.9197(2) 0.025(2) Uani 1 1 d D . . . .
C32A C -0.0042(3) 0.5287(9) 0.9026(2) 0.021(2) Uani 1 1 d D . . . .
H32A H -0.0073 0.6172 0.9164 0.025 Uiso 1 1 calc R U . . .
C33A C -0.0021(3) 0.5440(11) 0.8673(2) 0.025(2) Uani 1 1 d D . . . .
H33A H -0.0039 0.6423 0.8570 0.030 Uiso 1 1 calc R U . . .
C1B C 0.1596(3) 0.5778(10) 0.6858(2) 0.0150(18) Uani 1 1 d . . . . .
C2B C 0.1956(3) 0.6731(11) 0.6795(2) 0.0207(19) Uani 1 1 d . . . . .
H2B H 0.2120 0.7287 0.6985 0.025 Uiso 1 1 calc R U . . .
C3B C 0.2074(3) 0.6863(11) 0.6447(2) 0.025(2) Uani 1 1 d . . . . .
H3B H 0.2310 0.7536 0.6400 0.030 Uiso 1 1 calc R U . . .
C4B C 0.1844(3) 0.6008(10) 0.6176(2) 0.022(2) Uani 1 1 d . . . . .
H4B H 0.1927 0.6082 0.5942 0.027 Uiso 1 1 calc R U . . .
C5B C 0.1491(3) 0.5038(10) 0.6241(2) 0.0183(19) Uani 1 1 d . . . . .
H5B H 0.1335 0.4455 0.6052 0.022 Uiso 1 1 calc R U . . .
C6B C 0.1368(3) 0.4921(10) 0.6583(2) 0.0159(18) Uani 1 1 d . . . . .
H6B H 0.1128 0.4256 0.6628 0.019 Uiso 1 1 calc R U . . .
C7B C 0.1643(3) 0.7230(11) 0.7517(2) 0.021(2) Uani 1 1 d . . . . .
H7B1 H 0.1967 0.7077 0.7616 0.025 Uiso 1 1 calc R U . . .
H7B2 H 0.1628 0.8089 0.7347 0.025 Uiso 1 1 calc R U . . .
C8B C 0.1362(3) 0.7616(11) 0.7822(2) 0.021(2) Uani 1 1 d . . . . .
H8B H 0.1035 0.7733 0.7717 0.025 Uiso 1 1 calc R U . . .
C9B C 0.1528(3) 0.9135(11) 0.7977(2) 0.021(2) Uani 1 1 d . . . . .
C10B C 0.1226(3) 1.0332(11) 0.7977(2) 0.025(2) Uani 1 1 d . . . . .
H10B H 0.0912 1.0185 0.7888 0.030 Uiso 1 1 calc R U . . .
C11B C 0.1375(3) 1.1747(12) 0.8105(2) 0.027(2) Uani 1 1 d . . . . .
H11B H 0.1166 1.2569 0.8100 0.033 Uiso 1 1 calc R U . . .
C12B C 0.1826(3) 1.1945(12) 0.8239(2) 0.028(2) Uani 1 1 d . . . . .
H12B H 0.1927 1.2906 0.8331 0.034 Uiso 1 1 calc R U . . .
C13B C 0.2133(3) 1.0775(12) 0.8241(2) 0.028(2) Uani 1 1 d . . . . .
H13B H 0.2444 1.0931 0.8335 0.034 Uiso 1 1 calc R U . . .
C14B C 0.1990(3) 0.9361(11) 0.8107(2) 0.022(2) Uani 1 1 d . . . . .
H14B H 0.2204 0.8557 0.8104 0.026 Uiso 1 1 calc R U . . .
C15B C 0.1389(3) 0.6342(11) 0.8099(2) 0.022(2) Uani 1 1 d . . . . .
H15C H 0.1235 0.5429 0.7988 0.026 Uiso 1 1 calc R U . . .
H15D H 0.1714 0.6082 0.8173 0.026 Uiso 1 1 calc R U . . .
C16B C 0.1168(3) 0.6775(12) 0.8423(2) 0.024(2) Uani 1 1 d . . . . .
H16C H 0.1333 0.7636 0.8549 0.029 Uiso 1 1 calc R U . . .
H16D H 0.0845 0.7074 0.8353 0.029 Uiso 1 1 calc R U . . .
C17B C 0.1171(3) 0.4231(11) 0.9198(2) 0.0176(19) Uani 1 1 d . . . . .
C18B C 0.1159(3) 0.5688(12) 0.8998(2) 0.0200(19) Uani 1 1 d . . . . .
C19B C 0.1208(3) 0.2895(11) 0.9008(2) 0.021(2) Uani 1 1 d . . . . .
H19B H 0.1217 0.2944 0.8759 0.025 Uiso 1 1 calc R U . . .
C20B C 0.1231(3) 0.1497(11) 0.9175(2) 0.025(2) Uani 1 1 d . . . . .
H20B H 0.1266 0.0607 0.9040 0.029 Uiso 1 1 calc R U . . .
C21B C 0.1205(3) 0.1374(11) 0.9541(2) 0.0198(19) Uani 1 1 d . . . . .
C22B C 0.1148(3) 0.2715(11) 0.9739(2) 0.022(2) Uani 1 1 d . . . . .
C23B C 0.1134(3) 0.4160(11) 0.9570(2) 0.0182(18) Uani 1 1 d . . . . .
C24B C 0.1226(3) -0.0060(12) 0.9717(3) 0.028(2) Uani 1 1 d . . . . .
H24B H 0.1265 -0.0954 0.9584 0.033 Uiso 1 1 calc R U . . .
C25B C 0.1192(4) -0.0177(12) 1.0071(2) 0.030(2) Uani 1 1 d . . . . .
H25B H 0.1206 -0.1147 1.0181 0.036 Uiso 1 1 calc R U . . .
C26B C 0.1137(3) 0.1128(11) 1.0276(3) 0.024(2) Uani 1 1 d . . . . .
C27B C 0.1119(3) 0.2584(11) 1.0107(2) 0.022(2) Uani 1 1 d . . . . .
C28B C 0.1083(3) 0.1037(12) 1.0643(2) 0.028(2) Uani 1 1 d . . . . .
H28B H 0.1080 0.0075 1.0755 0.034 Uiso 1 1 calc R U . . .
C29B C 0.1033(3) 0.2337(12) 1.0837(2) 0.028(2) Uani 1 1 d . . . . .
H29B H 0.1015 0.2261 1.1085 0.033 Uiso 1 1 calc R U . . .
C30B C 0.1011(3) 0.3737(12) 1.0678(2) 0.026(2) Uani 1 1 d . . . . .
H30B H 0.0969 0.4612 1.0816 0.031 Uiso 1 1 calc R U . . .
C31B C 0.1048(3) 0.3896(11) 1.0313(2) 0.023(2) Uani 1 1 d . . . . .
C32B C 0.1032(3) 0.5341(12) 1.0139(2) 0.027(2) Uani 1 1 d . . . . .
H32B H 0.0990 0.6230 1.0273 0.033 Uiso 1 1 calc R U . . .
C33B C 0.1076(3) 0.5471(12) 0.9787(2) 0.027(2) Uani 1 1 d . . . . .
H33B H 0.1068 0.6450 0.9682 0.033 Uiso 1 1 calc R U . . .
C1C C 0.2867(3) 0.5807(10) 0.8050(2) 0.0159(18) Uani 1 1 d . . . . .
C2C C 0.3220(3) 0.6783(10) 0.8004(2) 0.0172(18) Uani 1 1 d . . . . .
H2C H 0.3359 0.7386 0.8196 0.021 Uiso 1 1 calc R U . . .
C3C C 0.3366(3) 0.6865(11) 0.7672(2) 0.024(2) Uani 1 1 d . . . . .
H3C H 0.3609 0.7539 0.7640 0.029 Uiso 1 1 calc R U . . .
C4C C 0.3173(3) 0.6003(11) 0.7383(2) 0.021(2) Uani 1 1 d . . . . .
H4C H 0.3280 0.6084 0.7157 0.026 Uiso 1 1 calc R U . . .
C5C C 0.2823(3) 0.5026(11) 0.7436(2) 0.021(2) Uani 1 1 d . . . . .
H5C H 0.2688 0.4416 0.7243 0.026 Uiso 1 1 calc R U . . .
C6C C 0.2666(3) 0.4919(10) 0.7761(2) 0.0176(19) Uani 1 1 d . . . . .
H6C H 0.2422 0.4247 0.7792 0.021 Uiso 1 1 calc R U . . .
C7C C 0.2836(3) 0.7295(10) 0.8705(2) 0.0171(18) Uani 1 1 d . . . . .
H7C1 H 0.3154 0.7157 0.8823 0.020 Uiso 1 1 calc R U . . .
H7C2 H 0.2836 0.8146 0.8534 0.020 Uiso 1 1 calc R U . . .
C8C C 0.2524(3) 0.7687(10) 0.8987(2) 0.0155(18) Uani 1 1 d . . . . .
H8C H 0.2207 0.7830 0.8861 0.019 Uiso 1 1 calc R U . . .
C9C C 0.2678(3) 0.9185(10) 0.9163(2) 0.0149(16) Uani 1 1 d . U . . .
C10C C 0.3109(3) 0.9326(12) 0.9358(2) 0.0221(18) Uani 1 1 d . U . . .
H10C H 0.3307 0.8473 0.9387 0.027 Uiso 1 1 calc R U . . .
C11C C 0.3251(3) 1.0699(13) 0.9510(2) 0.0279(19) Uani 1 1 d . U . . .
H11C H 0.3546 1.0783 0.9643 0.033 Uiso 1 1 calc R U . . .
C12C C 0.2967(4) 1.1955(12) 0.9469(2) 0.029(2) Uani 1 1 d . U . . .
H12C H 0.3064 1.2899 0.9574 0.035 Uiso 1 1 calc R U . . .
C13C C 0.2537(3) 1.1809(12) 0.9270(2) 0.027(2) Uani 1 1 d . U . . .
H13C H 0.2339 1.2662 0.9236 0.032 Uiso 1 1 calc R U . . .
C14C C 0.2399(3) 1.0428(12) 0.9124(2) 0.0219(17) Uani 1 1 d . U . . .
H14C H 0.2102 1.0336 0.8994 0.026 Uiso 1 1 calc R U . . .
C15C C 0.2510(3) 0.6390(11) 0.9257(2) 0.023(2) Uani 1 1 d . . . . .
H15E H 0.2352 0.5506 0.9135 0.028 Uiso 1 1 calc R U . . .
H15F H 0.2827 0.6079 0.9347 0.028 Uiso 1 1 calc R U . . .
C16C C 0.2268(4) 0.6847(12) 0.9567(2) 0.029(2) Uani 1 1 d . . . . .
H16E H 0.2437 0.7670 0.9705 0.035 Uiso 1 1 calc R U . . .
H16F H 0.1955 0.7213 0.9481 0.035 Uiso 1 1 calc R U . . .
C17C C 0.2245(3) 0.5736(12) 1.0138(2) 0.0219(18) Uani 1 1 d . U . . .
C18C C 0.2239(3) 0.4277(11) 1.0333(2) 0.0189(19) Uani 1 1 d . . . . .
C19C C 0.2278(3) 0.2930(12) 1.0142(2) 0.023(2) Uani 1 1 d . . . . .
H19C H 0.2291 0.2983 0.9893 0.028 Uiso 1 1 calc R U . . .
C20C C 0.2299(3) 0.1535(11) 1.0306(2) 0.024(2) Uani 1 1 d . . . . .
H20C H 0.2325 0.0648 1.0167 0.028 Uiso 1 1 calc R U . . .
C21C C 0.2282(3) 0.1401(11) 1.0667(2) 0.024(2) Uani 1 1 d . . . . .
C22C C 0.2233(3) 0.2760(11) 1.0870(2) 0.0204(19) Uani 1 1 d . . . . .
C23C C 0.2210(3) 0.4195(11) 1.0701(2) 0.0172(19) Uani 1 1 d . . . . .
C24C C 0.2307(3) -0.0018(12) 1.0844(3) 0.031(2) Uani 1 1 d . . . . .
H24C H 0.2335 -0.0909 1.0708 0.037 Uiso 1 1 calc R U . . .
C25C C 0.2295(3) -0.0160(13) 1.1194(2) 0.031(2) Uani 1 1 d . . . . .
H25C H 0.2333 -0.1132 1.1303 0.037 Uiso 1 1 calc R U . . .
C26C C 0.2222(3) 0.1168(12) 1.1413(2) 0.027(2) Uani 1 1 d . . . . .
C27C C 0.2197(3) 0.2624(11) 1.1243(2) 0.0174(19) Uani 1 1 d . . . . .
C28C C 0.2213(3) 0.1081(12) 1.1773(2) 0.030(2) Uani 1 1 d . U . . .
H28C H 0.2250 0.0122 1.1888 0.036 Uiso 1 1 calc R U . . .
C29C C 0.2152(3) 0.2374(13) 1.1976(2) 0.029(2) Uani 1 1 d . . . . .
H29C H 0.2135 0.2288 1.2224 0.035 Uiso 1 1 calc R U . . .
C30C C 0.2118(3) 0.3765(12) 1.1814(2) 0.023(2) Uani 1 1 d . U . . .
H30C H 0.2078 0.4641 1.1953 0.028 Uiso 1 1 calc R U . . .
C31C C 0.2140(3) 0.3924(12) 1.1446(2) 0.025(2) Uani 1 1 d . . . . .
C32C C 0.2113(3) 0.5359(12) 1.1273(2) 0.025(2) Uani 1 1 d . . . . .
H32C H 0.2073 0.6242 1.1409 0.030 Uiso 1 1 calc R U . . .
C33C C 0.2142(3) 0.5509(13) 1.0922(2) 0.027(2) Uani 1 1 d . . . . .
H33C H 0.2117 0.6489 1.0816 0.033 Uiso 1 1 calc R U . . .
C1D C 0.3825(3) 0.0830(10) 0.7890(2) 0.0135(17) Uani 1 1 d . U . . .
C2D C 0.4029(3) -0.0057(11) 0.8178(2) 0.0201(19) Uani 1 1 d . . . . .
H2D H 0.4275 -0.0718 0.8147 0.024 Uiso 1 1 calc R U . . .
C3D C 0.3863(3) 0.0041(11) 0.8516(2) 0.022(2) Uani 1 1 d . . . . .
H3D H 0.3989 -0.0598 0.8706 0.026 Uiso 1 1 calc R U . . .
C4D C 0.3526(3) 0.1048(10) 0.8566(2) 0.024(2) Uani 1 1 d . . . . .
H4D H 0.3421 0.1128 0.8792 0.028 Uiso 1 1 calc R U . . .
C5D C 0.3340(3) 0.1951(11) 0.8285(2) 0.024(2) Uani 1 1 d . . . . .
H5D H 0.3108 0.2664 0.8321 0.029 Uiso 1 1 calc R U . . .
C6D C 0.3486(3) 0.1830(11) 0.7954(2) 0.023(2) Uani 1 1 d . . . . .
H6D H 0.3349 0.2453 0.7764 0.028 Uiso 1 1 calc R U . . .
C7D C 0.3818(3) 0.2292(10) 0.7230(2) 0.0167(18) Uani 1 1 d . . . . .
H7D1 H 0.3486 0.2153 0.7154 0.020 Uiso 1 1 calc R U . . .
H7D2 H 0.3856 0.3190 0.7388 0.020 Uiso 1 1 calc R U . . .
C8D C 0.4061(3) 0.2579(10) 0.6900(2) 0.021(2) Uani 1 1 d . . . . .
H8D H 0.4396 0.2687 0.6982 0.025 Uiso 1 1 calc R U . . .
C9D C 0.3886(3) 0.4081(11) 0.6743(2) 0.0197(19) Uani 1 1 d . U . . .
C10D C 0.4149(3) 0.5387(11) 0.6799(2) 0.025(2) Uani 1 1 d . . . . .
H10D H 0.4446 0.5322 0.6930 0.030 Uiso 1 1 calc R U . . .
C11D C 0.3990(4) 0.6771(13) 0.6670(3) 0.036(3) Uani 1 1 d . . . . .
H11D H 0.4175 0.7651 0.6715 0.044 Uiso 1 1 calc R U . . .
C12D C 0.3554(4) 0.6880(13) 0.6472(3) 0.037(3) Uani 1 1 d . . . . .
H12D H 0.3446 0.7828 0.6375 0.044 Uiso 1 1 calc R U . . .
C13D C 0.3281(4) 0.5594(15) 0.6418(2) 0.036(2) Uani 1 1 d . . . . .
H13D H 0.2982 0.5664 0.6291 0.043 Uiso 1 1 calc R U . . .
C14D C 0.3446(3) 0.4223(12) 0.6549(2) 0.022(2) Uani 1 1 d . . . . .
H14D H 0.3258 0.3347 0.6509 0.026 Uiso 1 1 calc R U . . .
C15D C 0.3996(3) 0.1271(11) 0.6639(2) 0.024(2) Uani 1 1 d . . . . .
H15G H 0.3666 0.1045 0.6584 0.029 Uiso 1 1 calc R U . . .
H15H H 0.4149 0.0358 0.6750 0.029 Uiso 1 1 calc R U . . .
C16D C 0.4191(4) 0.1627(12) 0.6294(3) 0.034(2) Uani 1 1 d . . . . .
H16G H 0.4031 0.2504 0.6171 0.041 Uiso 1 1 calc R U . . .
H16H H 0.4521 0.1860 0.6343 0.041 Uiso 1 1 calc R U . . .
C17D C 0.4119(4) 0.0432(14) 0.5728(2) 0.035(2) Uani 1 1 d . . . . .
C18D C 0.4037(4) -0.1042(12) 0.5533(3) 0.030(2) Uani 1 1 d . . . . .
C19D C 0.4063(4) -0.2352(13) 0.5731(3) 0.033(2) Uani 1 1 d . . . . .
H19D H 0.4143 -0.2295 0.5982 0.040 Uiso 1 1 calc R U . . .
C20D C 0.3978(4) -0.3736(12) 0.5574(3) 0.034(3) Uani 1 1 d . . . . .
H20D H 0.3993 -0.4617 0.5720 0.040 Uiso 1 1 calc R U . . .
C21D C 0.3868(4) -0.3894(12) 0.5205(3) 0.032(2) Uani 1 1 d . . . . .
C22D C 0.3849(3) -0.2561(12) 0.5001(2) 0.027(2) Uani 1 1 d . . . . .
C23D C 0.3933(3) -0.1101(12) 0.5157(3) 0.028(2) Uani 1 1 d . . . . .
C24D C 0.3767(4) -0.5331(13) 0.5037(3) 0.034(3) Uani 1 1 d . . . . .
H24D H 0.3772 -0.6216 0.5180 0.040 Uiso 1 1 calc R U . . .
C25D C 0.3664(4) -0.5457(14) 0.4684(3) 0.045(3) Uani 1 1 d . . . . .
H25D H 0.3593 -0.6423 0.4580 0.053 Uiso 1 1 calc R U . . .
C26D C 0.3663(3) -0.4146(13) 0.4460(3) 0.033(3) Uani 1 1 d . . . . .
C27D C 0.3750(3) -0.2713(13) 0.4622(3) 0.034(3) Uani 1 1 d . . . . .
C28D C 0.3566(4) -0.4247(17) 0.4092(3) 0.053(3) Uani 1 1 d . . . . .
H28D H 0.3501 -0.5213 0.3986 0.064 Uiso 1 1 calc R U . . .
C29D C 0.3561(4) -0.2993(16) 0.3876(3) 0.044(3) Uani 1 1 d . . . . .
H29D H 0.3498 -0.3096 0.3624 0.053 Uiso 1 1 calc R U . . .
C30D C 0.3650(4) -0.1571(15) 0.4029(3) 0.045(3) Uani 1 1 d . . . . .
H30D H 0.3651 -0.0709 0.3878 0.055 Uiso 1 1 calc R U . . .
C31D C 0.3738(4) -0.1376(14) 0.4401(3) 0.039(3) Uani 1 1 d . . . . .
C32D C 0.3828(4) 0.0046(13) 0.4560(3) 0.041(3) Uani 1 1 d . . . . .
H32D H 0.3823 0.0923 0.4413 0.050 Uiso 1 1 calc R U . . .
C33D C 0.3924(4) 0.0196(13) 0.4925(3) 0.041(3) Uani 1 1 d . . . . .
H33D H 0.3984 0.1174 0.5026 0.049 Uiso 1 1 calc R U . . .
C1E C 0.4952(3) 0.0845(10) 0.9263(2) 0.0181(19) Uani 1 1 d . . . . .
C2E C 0.5134(3) -0.0070(11) 0.9552(3) 0.026(2) Uani 1 1 d . . . . .
H2E H 0.5377 -0.0758 0.9531 0.031 Uiso 1 1 calc R U . . .
C3E C 0.4944(3) 0.0068(11) 0.9872(2) 0.025(2) Uani 1 1 d . . . . .
H3E H 0.5060 -0.0551 1.0068 0.030 Uiso 1 1 calc R U . . .
C4E C 0.4601(3) 0.1054(11) 0.9911(2) 0.025(2) Uani 1 1 d . . . . .
H4E H 0.4480 0.1121 1.0132 0.030 Uiso 1 1 calc R U . . .
C5E C 0.4429(3) 0.1958(12) 0.9627(2) 0.029(2) Uani 1 1 d . . . . .
H5E H 0.4194 0.2669 0.9654 0.035 Uiso 1 1 calc R U . . .
C6E C 0.4601(3) 0.1831(11) 0.9298(2) 0.025(2) Uani 1 1 d . . . . .
H6E H 0.4474 0.2428 0.9101 0.031 Uiso 1 1 calc R U . . .
C7E C 0.4999(3) 0.2288(10) 0.8607(2) 0.0195(19) Uani 1 1 d . . . . .
H7E1 H 0.4675 0.2150 0.8504 0.023 Uiso 1 1 calc R U . . .
H7E2 H 0.5016 0.3174 0.8769 0.023 Uiso 1 1 calc R U . . .
C8E C 0.5293(3) 0.2600(11) 0.8303(3) 0.025(2) Uani 1 1 d . . . . .
H8E H 0.5619 0.2723 0.8410 0.030 Uiso 1 1 calc R U . . .
C9E C 0.5123(3) 0.4100(11) 0.8132(2) 0.0194(19) Uani 1 1 d . . . . .
C10E C 0.4699(3) 0.4239(11) 0.7922(2) 0.022(2) Uani 1 1 d . . . . .
H10E H 0.4502 0.3386 0.7883 0.027 Uiso 1 1 calc R U . . .
C11E C 0.4565(3) 0.5644(14) 0.7770(2) 0.029(2) Uani 1 1 d . . . . .
H11E H 0.4281 0.5731 0.7620 0.035 Uiso 1 1 calc R U . . .
C12E C 0.4842(4) 0.6903(13) 0.7834(3) 0.034(3) Uani 1 1 d . . . . .
H12E H 0.4745 0.7853 0.7732 0.040 Uiso 1 1 calc R U . . .
C13E C 0.5257(4) 0.6787(12) 0.8044(3) 0.034(2) Uani 1 1 d . . . . .
H13E H 0.5445 0.7658 0.8090 0.041 Uiso 1 1 calc R U . . .
C14E C 0.5402(3) 0.5388(12) 0.8190(2) 0.028(2) Uani 1 1 d . . . . .
H14E H 0.5693 0.5308 0.8330 0.034 Uiso 1 1 calc R U . . .
C15E C 0.5262(3) 0.1295(11) 0.8032(3) 0.026(2) Uani 1 1 d . . . . .
H15I H 0.5393 0.0366 0.8152 0.031 Uiso 1 1 calc R U . . .
H15J H 0.4936 0.1093 0.7945 0.031 Uiso 1 1 calc R U . . .
C16E C 0.5514(4) 0.1653(13) 0.7718(3) 0.038(3) Uani 1 1 d . . . . .
H16I H 0.5381 0.2560 0.7590 0.046 Uiso 1 1 calc R U . . .
H16J H 0.5842 0.1851 0.7800 0.046 Uiso 1 1 calc R U . . .
C17E C 0.5486(3) 0.0534(16) 0.7139(3) 0.040(3) Uani 1 1 d . . . . .
C18E C 0.5420(3) -0.0920(13) 0.6939(3) 0.031(2) Uani 1 1 d . . . . .
C19E C 0.5418(3) -0.2255(13) 0.7131(3) 0.036(3) Uani 1 1 d . . . . .
H19E H 0.5468 -0.2214 0.7384 0.043 Uiso 1 1 calc R U . . .
C20E C 0.5344(4) -0.3651(14) 0.6965(3) 0.042(3) Uani 1 1 d . . . . .
H20E H 0.5343 -0.4554 0.7102 0.051 Uiso 1 1 calc R U . . .
C21E C 0.5269(4) -0.3714(14) 0.6584(3) 0.039(3) Uani 1 1 d . . . . .
C22E C 0.5287(3) -0.2366(14) 0.6380(3) 0.039(3) Uani 1 1 d . . . . .
C23E C 0.5368(3) -0.0933(14) 0.6557(3) 0.037(3) Uani 1 1 d . . . . .
C24E C 0.5198(4) -0.5154(14) 0.6404(3) 0.043(3) Uani 1 1 d . . . . .
H24E H 0.5198 -0.6054 0.6542 0.052 Uiso 1 1 calc R U . . .
C25E C 0.5132(4) -0.5259(17) 0.6042(3) 0.056(4) Uani 1 1 d . . . . .
H25E H 0.5075 -0.6219 0.5930 0.067 Uiso 1 1 calc R U . . .
C26E C 0.5148(4) -0.3921(16) 0.5828(3) 0.048(3) Uani 1 1 d . . . . .
C27E C 0.5226(4) -0.2496(16) 0.5998(3) 0.047(3) Uani 1 1 d . . . . .
C28E C 0.5086(5) -0.400(2) 0.5461(4) 0.072(5) Uani 1 1 d . . . . .
H28E H 0.5030 -0.4953 0.5347 0.086 Uiso 1 1 calc R U . . .
C29E C 0.5106(4) -0.271(2) 0.5257(4) 0.067(5) Uani 1 1 d . . . . .
H29E H 0.5060 -0.2782 0.5004 0.080 Uiso 1 1 calc R U . . .
C30E C 0.5191(5) -0.129(2) 0.5417(4) 0.070(5) Uani 1 1 d . . . . .
H30E H 0.5214 -0.0417 0.5274 0.085 Uiso 1 1 calc R U . . .
C31E C 0.5244(4) -0.1175(16) 0.5788(3) 0.047(3) Uani 1 1 d . . . . .
C32E C 0.5329(4) 0.0244(17) 0.5973(3) 0.053(4) Uani 1 1 d . . . . .
H32E H 0.5349 0.1142 0.5837 0.064 Uiso 1 1 calc R U . . .
C33E C 0.5382(4) 0.0343(14) 0.6329(3) 0.041(3) Uani 1 1 d . . . . .
H33E H 0.5432 0.1316 0.6435 0.050 Uiso 1 1 calc R U . . .
C1F C 0.6028(3) 0.0823(10) 1.0618(2) 0.0197(19) Uani 1 1 d . . . . .
C2F C 0.6211(3) -0.0047(11) 1.0908(2) 0.0176(19) Uani 1 1 d . . . . .
H2F H 0.6457 -0.0719 1.0886 0.021 Uiso 1 1 calc R U . . .
C3F C 0.6031(3) 0.0066(10) 1.1235(2) 0.0190(19) Uani 1 1 d . . . . .
H3F H 0.6155 -0.0532 1.1433 0.023 Uiso 1 1 calc R U . . .
C4F C 0.5665(3) 0.1068(11) 1.1268(2) 0.025(2) Uani 1 1 d . . . . .
H4F H 0.5539 0.1155 1.1486 0.030 Uiso 1 1 calc R U . . .
C5F C 0.5493(3) 0.1924(12) 1.0972(3) 0.033(2) Uani 1 1 d . . . . .
H5F H 0.5248 0.2608 1.0990 0.040 Uiso 1 1 calc R U . . .
C6F C 0.5671(3) 0.1807(12) 1.0647(2) 0.030(2) Uani 1 1 d . . . . .
H6F H 0.5546 0.2402 1.0449 0.036 Uiso 1 1 calc R U . . .
C7F C 0.6095(3) 0.2272(11) 0.9965(2) 0.026(2) Uani 1 1 d . . . . .
H7F1 H 0.5777 0.2124 0.9849 0.031 Uiso 1 1 calc R U . . .
H7F2 H 0.6097 0.3150 1.0128 0.031 Uiso 1 1 calc R U . . .
C8F C 0.6408(3) 0.2611(11) 0.9678(2) 0.024(2) Uani 1 1 d . . . . .
H8F H 0.6727 0.2735 0.9801 0.029 Uiso 1 1 calc R U . . .
C9F C 0.6259(3) 0.4116(11) 0.9507(2) 0.022(2) Uani 1 1 d . . . . .
C10F C 0.5838(3) 0.4264(13) 0.9295(2) 0.029(2) Uani 1 1 d . . . . .
H10F H 0.5643 0.3407 0.9254 0.035 Uiso 1 1 calc R U . . .
C11F C 0.5699(4) 0.5662(14) 0.9141(2) 0.035(2) Uani 1 1 d . . . . .
H11F H 0.5414 0.5746 0.8993 0.042 Uiso 1 1 calc R U . . .
C12F C 0.5977(4) 0.6920(12) 0.9205(2) 0.036(3) Uani 1 1 d . . . . .
H12F H 0.5884 0.7870 0.9101 0.043 Uiso 1 1 calc R U . . .
C13F C 0.6394(4) 0.6787(12) 0.9422(3) 0.036(3) Uani 1 1 d . . . . .
H13F H 0.6584 0.7652 0.9470 0.043 Uiso 1 1 calc R U . . .
C14F C 0.6533(3) 0.5389(12) 0.9569(2) 0.029(2) Uani 1 1 d . . . . .
H14F H 0.6820 0.5307 0.9714 0.035 Uiso 1 1 calc R U . . .
C15F C 0.6410(3) 0.1322(11) 0.9413(2) 0.026(2) Uani 1 1 d . . . . .
H15K H 0.6550 0.0419 0.9539 0.031 Uiso 1 1 calc R U . . .
H15L H 0.6090 0.1064 0.9320 0.031 Uiso 1 1 calc R U . . .
C16F C 0.6668(4) 0.1677(13) 0.9101(3) 0.039(3) Uani 1 1 d . . . . .
H16K H 0.6520 0.2532 0.8960 0.046 Uiso 1 1 calc R U . . .
H16L H 0.6987 0.1968 0.9188 0.046 Uiso 1 1 calc R U . . .
C17F C 0.6691(4) 0.0528(16) 0.8529(2) 0.039(2) Uani 1 1 d . U . . .
C18F C 0.6665(3) -0.0962(12) 0.8340(3) 0.029(2) Uani 1 1 d . . . . .
C19F C 0.6644(3) -0.2290(13) 0.8546(3) 0.033(2) Uani 1 1 d . . . . .
H19F H 0.6654 -0.2223 0.8797 0.040 Uiso 1 1 calc R U . . .
C20F C 0.6610(3) -0.3693(12) 0.8379(3) 0.032(2) Uani 1 1 d . . . . .
H20F H 0.6612 -0.4584 0.8521 0.039 Uiso 1 1 calc R U . . .
C21F C 0.6573(3) -0.3833(12) 0.8006(3) 0.031(2) Uani 1 1 d . . . . .
C22F C 0.6601(3) -0.2515(12) 0.7795(3) 0.027(2) Uani 1 1 d . . . . .
C23F C 0.6654(3) -0.1059(13) 0.7960(3) 0.030(2) Uani 1 1 d . . . . .
C24F C 0.6508(4) -0.5288(14) 0.7838(3) 0.037(3) Uani 1 1 d . . . . .
H24F H 0.6490 -0.6169 0.7980 0.044 Uiso 1 1 calc R U . . .
C25F C 0.6471(4) -0.5420(15) 0.7471(3) 0.044(3) Uani 1 1 d . . . . .
H25F H 0.6427 -0.6389 0.7362 0.053 Uiso 1 1 calc R U . . .
C26F C 0.6498(3) -0.4116(12) 0.7258(3) 0.035(3) Uani 1 1 d . . . . .
C27F C 0.6566(3) -0.2674(13) 0.7411(3) 0.032(2) Uani 1 1 d . . . . .
C28F C 0.6458(4) -0.4224(16) 0.6878(3) 0.048(3) Uani 1 1 d . . . . .
H28F H 0.6415 -0.5187 0.6766 0.057 Uiso 1 1 calc R U . . .
C29F C 0.6481(4) -0.2941(16) 0.6674(3) 0.047(3) Uani 1 1 d . . . . .
H29F H 0.6445 -0.3031 0.6422 0.057 Uiso 1 1 calc R U . . .
C30F C 0.6554(4) -0.1529(15) 0.6826(3) 0.039(3) Uani 1 1 d . . . . .
H30F H 0.6572 -0.0668 0.6678 0.047 Uiso 1 1 calc R U . . .
C31F C 0.6602(3) -0.1348(13) 0.7201(3) 0.032(2) Uani 1 1 d . . . . .
C32F C 0.6671(3) 0.0065(13) 0.7372(3) 0.035(3) Uani 1 1 d . . . . .
H32F H 0.6702 0.0938 0.7230 0.042 Uiso 1 1 calc R U . . .
C33F C 0.6694(3) 0.0241(13) 0.7733(3) 0.035(3) Uani 1 1 d . . . . .
H33F H 0.6736 0.1223 0.7836 0.042 Uiso 1 1 calc R U . . .
C1G C 0.7439(3) 0.5818(12) 0.3388(2) 0.025(2) Uani 1 1 d . . . . .
C2G C 0.7785(3) 0.6800(11) 0.3314(2) 0.021(2) Uani 1 1 d . . . . .
H2G H 0.7944 0.7402 0.3498 0.025 Uiso 1 1 calc R U . . .
C3G C 0.7894(3) 0.6890(12) 0.2970(2) 0.027(2) Uani 1 1 d . . . . .
H3G H 0.8127 0.7562 0.2915 0.032 Uiso 1 1 calc R U . . .
C4G C 0.7663(3) 0.5998(11) 0.2707(2) 0.023(2) Uani 1 1 d . . . . .
H4G H 0.7740 0.6046 0.2471 0.028 Uiso 1 1 calc R U . . .
C5G C 0.7319(3) 0.5031(11) 0.2785(2) 0.021(2) Uani 1 1 d . . . . .
H5G H 0.7155 0.4442 0.2601 0.025 Uiso 1 1 calc R U . . .
C6G C 0.7214(3) 0.4920(11) 0.3124(2) 0.024(2) Uani 1 1 d . . . . .
H6G H 0.6987 0.4226 0.3178 0.028 Uiso 1 1 calc R U . . .
C7G C 0.7538(3) 0.7276(11) 0.4051(2) 0.023(2) Uani 1 1 d . . . . .
H7G1 H 0.7871 0.7111 0.4115 0.028 Uiso 1 1 calc R U . . .
H7G2 H 0.7496 0.8158 0.3888 0.028 Uiso 1 1 calc R U . . .
C8G C 0.7322(3) 0.7612(11) 0.4387(2) 0.0203(19) Uani 1 1 d . . . . .
H8G H 0.6984 0.7721 0.4318 0.024 Uiso 1 1 calc R U . . .
C9G C 0.7506(3) 0.9121(11) 0.4531(2) 0.0181(19) Uani 1 1 d . . . . .
C10G C 0.7970(3) 0.9268(12) 0.4679(2) 0.024(2) Uani 1 1 d . . . . .
H10G H 0.8169 0.8419 0.4692 0.029 Uiso 1 1 calc R U . . .
C11G C 0.8129(4) 1.0680(14) 0.4806(2) 0.034(2) Uani 1 1 d . . . . .
H11G H 0.8438 1.0772 0.4912 0.040 Uiso 1 1 calc R U . . .
C12G C 0.7856(4) 1.1932(13) 0.4784(2) 0.030(2) Uani 1 1 d . U . . .
H12G H 0.7975 1.2885 0.4868 0.036 Uiso 1 1 calc R U . . .
C13G C 0.7400(4) 1.1797(12) 0.4634(2) 0.031(2) Uani 1 1 d . . . . .
H13G H 0.7206 1.2661 0.4613 0.038 Uiso 1 1 calc R U . . .
C14G C 0.7231(3) 1.0387(12) 0.4516(2) 0.026(2) Uani 1 1 d . . . . .
H14G H 0.6917 1.0295 0.4424 0.031 Uiso 1 1 calc R U . . .
C15G C 0.7402(3) 0.6323(11) 0.4668(2) 0.024(2) Uani 1 1 d . . . . .
H15M H 0.7232 0.5411 0.4574 0.029 Uiso 1 1 calc R U . . .
H15N H 0.7732 0.6064 0.4704 0.029 Uiso 1 1 calc R U . . .
C16G C 0.7255(4) 0.6732(12) 0.5023(2) 0.030(2) Uani 1 1 d . . . . .
H16M H 0.7429 0.7623 0.5126 0.036 Uiso 1 1 calc R U . . .
H16N H 0.6925 0.6980 0.4994 0.036 Uiso 1 1 calc R U . . .
C17G C 0.7386(4) 0.5660(15) 0.5602(2) 0.037(2) Uani 1 1 d . . . . .
C18G C 0.7471(3) 0.4219(12) 0.5809(2) 0.024(2) Uani 1 1 d . . . . .
C19G C 0.7461(4) 0.2863(12) 0.5613(3) 0.031(2) Uani 1 1 d . . . . .
H19G H 0.7399 0.2898 0.5360 0.037 Uiso 1 1 calc R U . . .
C20G C 0.7541(4) 0.1481(12) 0.5782(3) 0.032(2) Uani 1 1 d . . . . .
H20G H 0.7553 0.0586 0.5643 0.038 Uiso 1 1 calc R U . . .
C21G C 0.7605(3) 0.1386(12) 0.6152(2) 0.027(2) Uani 1 1 d . . . . .
C22G C 0.7599(3) 0.2727(12) 0.6361(2) 0.023(2) Uani 1 1 d . . . . .
C23G C 0.7528(3) 0.4167(12) 0.6185(2) 0.025(2) Uani 1 1 d . . . . .
C24G C 0.7684(3) -0.0067(13) 0.6332(3) 0.033(3) Uani 1 1 d . . . . .
H24G H 0.7703 -0.0967 0.6197 0.040 Uiso 1 1 calc R U . . .
C25G C 0.7730(4) -0.0132(14) 0.6690(3) 0.042(3) Uani 1 1 d . . . . .
H25G H 0.7780 -0.1090 0.6803 0.050 Uiso 1 1 calc R U . . .
C26G C 0.7706(3) 0.1181(13) 0.6906(2) 0.032(3) Uani 1 1 d . . . . .
C27G C 0.7642(3) 0.2630(12) 0.6740(2) 0.024(2) Uani 1 1 d . . . . .
C28G C 0.7742(3) 0.1119(14) 0.7279(3) 0.036(3) Uani 1 1 d . . . . .
H28G H 0.7794 0.0168 0.7395 0.044 Uiso 1 1 calc R U . . .
C29G C 0.7703(3) 0.2415(16) 0.7484(3) 0.040(3) Uani 1 1 d . . . . .
H29G H 0.7716 0.2335 0.7735 0.048 Uiso 1 1 calc R U . . .
C30G C 0.7645(3) 0.3820(14) 0.7320(2) 0.032(2) Uani 1 1 d . . . . .
H30G H 0.7624 0.4708 0.7459 0.039 Uiso 1 1 calc R U . . .
C31G C 0.7618(3) 0.3919(13) 0.6953(2) 0.027(2) Uani 1 1 d . . . . .
C32G C 0.7552(3) 0.5365(13) 0.6772(2) 0.034(2) Uani 1 1 d . . . . .
H32G H 0.7535 0.6258 0.6910 0.041 Uiso 1 1 calc R U . . .
C33G C 0.7513(3) 0.5484(13) 0.6414(2) 0.027(2) Uani 1 1 d . . . . .
H33G H 0.7475 0.6460 0.6308 0.032 Uiso 1 1 calc R U . . .
C1H C 0.8829(3) 0.5807(11) 0.4560(2) 0.027(2) Uani 1 1 d . . . . .
C2H C 0.9171(3) 0.6781(12) 0.4466(2) 0.030(2) Uani 1 1 d . . . . .
H2H H 0.9346 0.7374 0.4643 0.036 Uiso 1 1 calc R U . . .
C3H C 0.9254(3) 0.6880(12) 0.4114(2) 0.029(2) Uani 1 1 d . . . . .
H3H H 0.9481 0.7557 0.4051 0.035 Uiso 1 1 calc R U . . .
C4H C 0.9008(3) 0.5999(11) 0.3855(2) 0.024(2) Uani 1 1 d . . . . .
H4H H 0.9068 0.6066 0.3615 0.029 Uiso 1 1 calc R U . . .
C5H C 0.8677(3) 0.5025(11) 0.3943(2) 0.021(2) Uani 1 1 d . . . . .
H5H H 0.8513 0.4412 0.3764 0.025 Uiso 1 1 calc R U . . .
C6H C 0.8579(3) 0.4926(12) 0.4289(2) 0.028(2) Uani 1 1 d . . . . .
H6H H 0.8343 0.4267 0.4345 0.034 Uiso 1 1 calc R U . . .
C7H C 0.8950(3) 0.7264(11) 0.5208(2) 0.024(2) Uani 1 1 d . . . . .
H7H1 H 0.9284 0.7113 0.5269 0.029 Uiso 1 1 calc R U . . .
H7H2 H 0.8902 0.8133 0.5042 0.029 Uiso 1 1 calc R U . . .
C8H C 0.8735(3) 0.7620(11) 0.5550(2) 0.0206(19) Uani 1 1 d . . . . .
H8H H 0.8400 0.7774 0.5478 0.025 Uiso 1 1 calc R U . . .
C9H C 0.8932(3) 0.9115(11) 0.5697(2) 0.021(2) Uani 1 1 d . . . . .
C10H C 0.9390(3) 0.9242(12) 0.5830(2) 0.027(2) Uani 1 1 d . . . . .
H10H H 0.9586 0.8388 0.5829 0.032 Uiso 1 1 calc R U . . .
C11H C 0.9563(3) 1.0621(14) 0.5965(2) 0.032(2) Uani 1 1 d . . . . .
H11H H 0.9874 1.0676 0.6067 0.038 Uiso 1 1 calc R U . . .
C12H C 0.9302(3) 1.1887(12) 0.5955(2) 0.028(2) Uani 1 1 d . U . . .
H12H H 0.9431 1.2830 0.6037 0.034 Uiso 1 1 calc R U . . .
C13H C 0.8839(4) 1.1779(12) 0.5820(2) 0.032(2) Uani 1 1 d . . . . .
H13H H 0.8649 1.2652 0.5813 0.039 Uiso 1 1 calc R U . . .
C14H C 0.8655(3) 1.0389(12) 0.5696(2) 0.028(2) Uani 1 1 d . . . . .
H14H H 0.8338 1.0314 0.5610 0.033 Uiso 1 1 calc R U . . .
C15H C 0.8791(3) 0.6316(11) 0.5821(2) 0.021(2) Uani 1 1 d . . . . .
H15O H 0.8607 0.5439 0.5722 0.026 Uiso 1 1 calc R U . . .
H15P H 0.9116 0.5997 0.5859 0.026 Uiso 1 1 calc R U . . .
C16H C 0.8643(3) 0.6751(12) 0.6176(3) 0.031(2) Uani 1 1 d . . . . .
H16O H 0.8832 0.7599 0.6285 0.037 Uiso 1 1 calc R U . . .
H16P H 0.8318 0.7069 0.6145 0.037 Uiso 1 1 calc R U . . .
C17H C 0.8759(3) 0.5672(12) 0.6752(2) 0.0228(19) Uani 1 1 d . . . . .
C18H C 0.8817(3) 0.4217(10) 0.6949(2) 0.0189(19) Uani 1 1 d D . . . .
C19H C 0.8826(3) 0.2876(10) 0.6760(2) 0.022(2) Uani 1 1 d D . . . .
H19H H 0.8802 0.2923 0.6507 0.026 Uiso 1 1 calc R U . . .
C20H C 0.8867(3) 0.1478(10) 0.6923(2) 0.028(2) Uani 1 1 d D . . . .
H20H H 0.8872 0.0587 0.6782 0.033 Uiso 1 1 calc R U . . .
C21H C 0.8903(3) 0.1361(9) 0.7294(2) 0.023(2) Uani 1 1 d D . . . .
C22H C 0.8875(3) 0.2704(9) 0.74932(19) 0.0193(19) Uani 1 1 d D . . . .
C23H C 0.8840(3) 0.4155(9) 0.73284(19) 0.0206(19) Uani 1 1 d D . . . .
C24H C 0.8958(3) -0.0079(10) 0.7470(2) 0.028(2) Uani 1 1 d D . . . .
H24H H 0.8984 -0.0971 0.7333 0.034 Uiso 1 1 calc R U . . .
C25H C 0.8974(4) -0.0187(11) 0.7826(3) 0.037(3) Uani 1 1 d D . . . .
H25H H 0.9014 -0.1152 0.7938 0.045 Uiso 1 1 calc R U . . .
C26H C 0.8932(3) 0.1128(10) 0.8039(2) 0.031(2) Uani 1 1 d D . . . .
C27H C 0.8890(3) 0.2572(9) 0.7873(2) 0.0191(19) Uani 1 1 d D . . . .
C28H C 0.8925(3) 0.1040(10) 0.8404(2) 0.028(2) Uani 1 1 d D . . . .
H28H H 0.8950 0.0076 0.8517 0.034 Uiso 1 1 calc R U . . .
C29H C 0.8884(3) 0.2323(11) 0.8607(2) 0.031(2) Uani 1 1 d D . . . .
H29H H 0.8885 0.2234 0.8858 0.037 Uiso 1 1 calc R U . . .
C30H C 0.8843(3) 0.3733(11) 0.8448(2) 0.027(2) Uani 1 1 d D . . . .
H30H H 0.8809 0.4606 0.8590 0.033 Uiso 1 1 calc R U . . .
C31H C 0.8850(3) 0.3894(10) 0.8079(2) 0.0199(19) Uani 1 1 d D . . . .
C32H C 0.8820(3) 0.5320(10) 0.7910(2) 0.027(2) Uani 1 1 d D . . . .
H32H H 0.8802 0.6208 0.8049 0.032 Uiso 1 1 calc R U . . .
C33H C 0.8814(3) 0.5460(11) 0.7552(2) 0.025(2) Uani 1 1 d D . . . .
H33H H 0.8793 0.6440 0.7447 0.030 Uiso 1 1 calc R U . . .
O1A O 0.0005(2) 0.5435(8) 0.75272(14) 0.0259(14) Uani 1 1 d . . . . .
O2A O 0.0001(3) 0.6931(9) 0.80004(19) 0.045(2) Uani 1 1 d . . . . .
O1B O 0.1194(2) 0.5458(8) 0.86488(15) 0.0271(14) Uani 1 1 d . . . . .
O2B O 0.1115(3) 0.6942(9) 0.91166(18) 0.042(2) Uani 1 1 d . . . . .
O1C O 0.2247(2) 0.5517(9) 0.97881(15) 0.0340(16) Uani 1 1 d . U . . .
O2C O 0.2269(3) 0.6983(9) 1.02637(18) 0.045(2) Uani 1 1 d . U . . .
O1D O 0.4115(3) 0.0265(8) 0.60780(18) 0.0395(19) Uani 1 1 d . . . . .
O2D O 0.4217(4) 0.1648(10) 0.5597(2) 0.067(3) Uani 1 1 d . . . . .
O1E O 0.5464(3) 0.0330(9) 0.7488(2) 0.0426(19) Uani 1 1 d . . . . .
O2E O 0.5570(5) 0.1743(12) 0.7024(3) 0.089(4) Uani 1 1 d . . . . .
O1F O 0.6663(2) 0.0340(9) 0.88809(18) 0.0384(18) Uani 1 1 d . . . . .
O2F O 0.6740(5) 0.1750(12) 0.8413(2) 0.100(5) Uani 1 1 d . . . . .
O1G O 0.7348(2) 0.5423(9) 0.52522(14) 0.0335(17) Uani 1 1 d . . . . .
O2G O 0.7329(4) 0.6895(11) 0.5720(2) 0.073(3) Uani 1 1 d . U . . .
O1H O 0.8706(2) 0.5425(9) 0.63983(15) 0.0301(15) Uani 1 1 d . . . . .
O2H O 0.8781(3) 0.6930(9) 0.68726(19) 0.048(2) Uani 1 1 d . . . . .
S1A S 0.00897(8) 0.5543(3) 0.61417(5) 0.0241(5) Uani 1 1 d . . . . .
S1B S 0.14263(7) 0.5526(3) 0.72830(5) 0.0197(4) Uani 1 1 d . . . . .
S1C S 0.26471(7) 0.5576(3) 0.84658(5) 0.0184(4) Uani 1 1 d . . . . .
S1D S 0.40439(7) 0.0614(3) 0.74795(5) 0.0207(4) Uani 1 1 d . . . . .
S1E S 0.51948(8) 0.0607(3) 0.88603(6) 0.0278(5) Uani 1 1 d . . . . .
S1F S 0.62825(9) 0.0588(3) 1.02189(6) 0.0302(5) Uani 1 1 d . . . . .
S1G S 0.72809(7) 0.5598(3) 0.38250(5) 0.0220(5) Uani 1 1 d . . . . .
S1H S 0.86948(8) 0.5564(3) 0.49925(5) 0.0278(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C6A C1A C2A 118.9(8) . .
C6A C1A S1A 124.8(7) . .
C2A C1A S1A 116.3(7) . .
C3A C2A C1A 119.1(9) . .
C4A C3A C2A 121.4(9) . .
C3A C4A C5A 120.8(8) . .
C6A C5A C4A 118.7(9) . .
C5A C6A C1A 121.1(9) . .
C8A C7A S1A 110.8(6) . .
C9A C8A C7A 107.6(7) . .
C9A C8A C15A 114.2(7) . .
C7A C8A C15A 111.7(8) . .
C14A C9A C10A 117.8(9) . .
C14A C9A C8A 121.1(8) . .
C10A C9A C8A 121.1(8) . .
C11A C10A C9A 120.5(9) . .
C12A C11A C10A 121.7(8) . .
C11A C12A C13A 118.2(9) . .
C14A C13A C12A 120.4(9) . .
C13A C14A C9A 121.3(8) . .
C16A C15A C8A 112.5(8) . .
O1A C16A C15A 106.4(7) . .
O2A C17A O1A 121.6(9) . .
O2A C17A C18A 127.1(7) . .
O1A C17A C18A 111.3(8) . .
C19A C18A C23A 119.1(8) . .
C19A C18A C17A 118.1(7) . .
C23A C18A C17A 122.6(7) . .
C20A C19A C18A 121.5(8) . .
C19A C20A C21A 121.7(8) . .
C20A C21A C22A 117.7(7) . .
C20A C21A C24A 122.4(7) . .
C22A C21A C24A 119.9(7) . .
C21A C22A C23A 121.7(7) . .
C21A C22A C27A 118.0(7) . .
C23A C22A C27A 120.3(7) . .
C22A C23A C18A 118.1(7) . .
C22A C23A C33A 117.8(7) . .
C18A C23A C33A 124.1(7) . .
C25A C24A C21A 121.6(8) . .
C24A C25A C26A 120.9(8) . .
C28A C26A C27A 118.9(8) . .
C28A C26A C25A 122.6(8) . .
C27A C26A C25A 118.5(8) . .
C31A C27A C26A 119.3(7) . .
C31A C27A C22A 119.8(7) . .
C26A C27A C22A 121.0(7) . .
C26A C28A C29A 122.1(9) . .
C30A C29A C28A 119.5(8) . .
C29A C30A C31A 120.9(8) . .
C30A C31A C32A 122.0(8) . .
C30A C31A C27A 119.4(8) . .
C32A C31A C27A 118.6(7) . .
C33A C32A C31A 122.4(8) . .
C32A C33A C23A 121.2(8) . .
C6B C1B C2B 120.2(7) . .
C6B C1B S1B 116.7(6) . .
C2B C1B S1B 123.1(6) . .
C1B C2B C3B 119.7(8) . .
C4B C3B C2B 119.5(9) . .
C3B C4B C5B 120.8(8) . .
C4B C5B C6B 120.0(8) . .
C1B C6B C5B 119.8(8) . .
C8B C7B S1B 111.0(6) . .
C9B C8B C15B 113.6(7) . .
C9B C8B C7B 107.7(7) . .
C15B C8B C7B 111.3(7) . .
C10B C9B C14B 119.3(9) . .
C10B C9B C8B 119.8(8) . .
C14B C9B C8B 120.8(8) . .
C9B C10B C11B 120.7(9) . .
C12B C11B C10B 119.4(10) . .
C13B C12B C11B 120.9(10) . .
C12B C13B C14B 120.3(9) . .
C13B C14B C9B 119.4(9) . .
C16B C15B C8B 112.3(8) . .
O1B C16B C15B 106.4(8) . .
C19B C17B C23B 119.5(8) . .
C19B C17B C18B 117.8(8) . .
C23B C17B C18B 122.7(8) . .
O2B C18B O1B 121.7(9) . .
O2B C18B C17B 126.7(7) . .
O1B C18B C17B 111.6(9) . .
C20B C19B C17B 121.5(8) . .
C19B C20B C21B 121.0(8) . .
C20B C21B C22B 118.8(9) . .
C20B C21B C24B 121.8(9) . .
C22B C21B C24B 119.4(7) . .
C27B C22B C21B 118.6(9) . .
C27B C22B C23B 121.0(8) . .
C21B C22B C23B 120.4(8) . .
C22B C23B C17B 118.7(8) . .
C22B C23B C33B 117.4(8) . .
C17B C23B C33B 123.8(8) . .
C25B C24B C21B 121.6(9) . .
C24B C25B C26B 120.5(9) . .
C25B C26B C28B 121.8(9) . .
C25B C26B C27B 119.3(8) . .
C28B C26B C27B 118.9(9) . .
C22B C27B C31B 120.4(9) . .
C22B C27B C26B 120.6(9) . .
C31B C27B C26B 118.9(8) . .
C29B C28B C26B 120.5(9) . .
C30B C29B C28B 121.1(8) . .
C29B C30B C31B 121.0(9) . .
C30B C31B C27B 119.5(9) . .
C30B C31B C32B 122.6(9) . .
C27B C31B C32B 117.9(8) . .
C33B C32B C31B 121.6(9) . .
C32B C33B C23B 121.6(9) . .
C2C C1C C6C 119.8(7) . .
C2C C1C S1C 123.2(6) . .
C6C C1C S1C 117.0(6) . .
C1C C2C C3C 118.5(8) . .
C2C C3C C4C 122.8(8) . .
C5C C4C C3C 117.7(8) . .
C6C C5C C4C 121.2(9) . .
C5C C6C C1C 120.0(8) . .
C8C C7C S1C 111.2(6) . .
C9C C8C C7C 109.1(7) . .
C9C C8C C15C 112.8(7) . .
C7C C8C C15C 111.3(7) . .
C14C C9C C10C 118.8(9) . .
C14C C9C C8C 120.5(8) . .
C10C C9C C8C 120.7(8) . .
C11C C10C C9C 120.4(9) . .
C10C C11C C12C 120.6(9) . .
C11C C12C C13C 118.8(9) . .
C14C C13C C12C 119.9(9) . .
C9C C14C C13C 121.6(8) . .
C16C C15C C8C 112.0(8) . .
O1C C16C C15C 107.0(8) . .
O2C C17C O1C 121.1(9) . .
O2C C17C C18C 127.2(7) . .
O1C C17C C18C 111.6(8) . .
C19C C18C C23C 119.0(9) . .
C19C C18C C17C 118.3(8) . .
C23C C18C C17C 122.8(8) . .
C20C C19C C18C 122.0(8) . .
C19C C20C C21C 121.1(9) . .
C20C C21C C24C 122.5(9) . .
C20C C21C C22C 118.5(9) . .
C24C C21C C22C 119.0(8) . .
C23C C22C C27C 120.9(8) . .
C23C C22C C21C 120.3(8) . .
C27C C22C C21C 118.8(8) . .
C18C C23C C22C 119.1(8) . .
C18C C23C C33C 123.8(9) . .
C22C C23C C33C 117.0(7) . .
C25C C24C C21C 123.1(10) . .
C24C C25C C26C 120.6(9) . .
C28C C26C C27C 119.4(9) . .
C28C C26C C25C 122.7(9) . .
C27C C26C C25C 117.8(8) . .
C31C C27C C26C 119.4(8) . .
C31C C27C C22C 119.9(9) . .
C26C C27C C22C 120.7(8) . .
C26C C28C C29C 121.3(10) . .
C30C C29C C28C 119.6(8) . .
C29C C30C C31C 121.4(10) . .
C27C C31C C30C 118.9(9) . .
C27C C31C C32C 118.7(8) . .
C30C C31C C32C 122.4(9) . .
C33C C32C C31C 122.3(9) . .
C32C C33C C23C 121.1(10) . .
C6D C1D C2D 117.9(7) . .
C6D C1D S1D 125.3(6) . .
C2D C1D S1D 116.8(6) . .
C1D C2D C3D 119.7(8) . .
C4D C3D C2D 120.3(8) . .
C3D C4D C5D 119.4(8) . .
C6D C5D C4D 120.8(9) . .
C1D C6D C5D 121.7(8) . .
C8D C7D S1D 111.9(6) . .
C15D C8D C9D 113.6(8) . .
C15D C8D C7D 111.7(7) . .
C9D C8D C7D 106.9(7) . .
C10D C9D C14D 117.7(9) . .
C10D C9D C8D 120.5(8) . .
C14D C9D C8D 121.7(8) . .
C11D C10D C9D 121.6(9) . .
C10D C11D C12D 119.7(10) . .
C13D C12D C11D 119.6(10) . .
C14D C13D C12D 119.7(9) . .
C13D C14D C9D 121.7(10) . .
C8D C15D C16D 111.8(8) . .
O1D C16D C15D 105.3(8) . .
O2D C17D O1D 121.9(10) . .
O2D C17D C18D 126.1(9) . .
O1D C17D C18D 111.7(9) . .
C19D C18D C23D 120.3(10) . .
C19D C18D C17D 118.0(9) . .
C23D C18D C17D 121.7(9) . .
C20D C19D C18D 121.5(10) . .
C19D C20D C21D 121.8(10) . .
C20D C21D C22D 116.9(9) . .
C20D C21D C24D 122.6(10) . .
C22D C21D C24D 120.4(9) . .
C21D C22D C23D 122.5(9) . .
C21D C22D C27D 117.4(10) . .
C23D C22D C27D 120.1(10) . .
C18D C23D C22D 116.9(9) . .
C18D C23D C33D 124.5(10) . .
C22D C23D C33D 118.6(9) . .
C25D C24D C21D 121.7(11) . .
C24D C25D C26D 120.4(11) . .
C28D C26D C27D 119.7(11) . .
C28D C26D C25D 121.7(11) . .
C27D C26D C25D 118.6(9) . .
C26D C27D C22D 121.4(10) . .
C26D C27D C31D 119.3(10) . .
C22D C27D C31D 119.4(10) . .
C29D C28D C26D 122.0(13) . .
C28D C29D C30D 119.4(11) . .
C29D C30D C31D 121.8(12) . .
C32D C31D C30D 122.6(11) . .
C32D C31D C27D 119.5(9) . .
C30D C31D C27D 117.9(11) . .
C33D C32D C31D 121.2(10) . .
C32D C33D C23D 121.2(10) . .
C6E C1E C2E 120.4(8) . .
C6E C1E S1E 123.3(6) . .
C2E C1E S1E 116.3(7) . .
C3E C2E C1E 117.7(8) . .
C4E C3E C2E 122.5(8) . .
C3E C4E C5E 119.1(9) . .
C4E C5E C6E 120.4(9) . .
C1E C6E C5E 119.8(8) . .
C8E C7E S1E 111.4(6) . .
C9E C8E C15E 112.2(8) . .
C9E C8E C7E 106.5(7) . .
C15E C8E C7E 111.8(8) . .
C10E C9E C14E 118.8(9) . .
C10E C9E C8E 122.4(8) . .
C14E C9E C8E 118.8(8) . .
C9E C10E C11E 119.6(9) . .
C12E C11E C10E 120.7(9) . .
C13E C12E C11E 120.2(10) . .
C12E C13E C14E 120.0(10) . .
C13E C14E C9E 120.6(9) . .
C16E C15E C8E 112.0(8) . .
O1E C16E C15E 106.3(8) . .
O2E C17E O1E 121.3(12) . .
O2E C17E C18E 127.3(11) . .
O1E C17E C18E 111.4(11) . .
C19E C18E C23E 121.1(10) . .
C19E C18E C17E 118.4(9) . .
C23E C18E C17E 120.6(10) . .
C18E C19E C20E 121.8(11) . .
C19E C20E C21E 119.1(11) . .
C22E C21E C20E 120.2(11) . .
C22E C21E C24E 119.5(10) . .
C20E C21E C24E 120.2(11) . .
C21E C22E C23E 119.9(11) . .
C21E C22E C27E 118.0(11) . .
C23E C22E C27E 122.0(12) . .
C33E C23E C18E 126.7(11) . .
C33E C23E C22E 115.5(11) . .
C18E C23E C22E 117.8(11) . .
C25E C24E C21E 121.9(12) . .
C24E C25E C26E 120.0(12) . .
C28E C26E C27E 119.6(14) . .
C28E C26E C25E 121.1(13) . .
C27E C26E C25E 119.2(11) . .
C31E C27E C26E 119.5(11) . .
C31E C27E C22E 119.3(12) . .
C26E C27E C22E 121.3(13) . .
C26E C28E C29E 120.8(14) . .
C28E C29E C30E 120.7(13) . .
C29E C30E C31E 119.7(15) . .
C30E C31E C27E 119.6(13) . .
C30E C31E C32E 122.8(13) . .
C27E C31E C32E 117.5(11) . .
C33E C32E C31E 122.3(13) . .
C32E C33E C23E 123.3(12) . .
C6F C1F C2F 120.4(8) . .
C6F C1F S1F 123.4(7) . .
C2F C1F S1F 116.2(7) . .
C1F C2F C3F 120.1(8) . .
C2F C3F C4F 120.0(8) . .
C5F C4F C3F 118.1(9) . .
C4F C5F C6F 121.9(10) . .
C1F C6F C5F 119.5(8) . .
C8F C7F S1F 111.2(7) . .
C9F C8F C15F 113.6(7) . .
C9F C8F C7F 107.7(8) . .
C15F C8F C7F 112.0(8) . .
C14F C9F C10F 118.5(9) . .
C14F C9F C8F 120.5(8) . .
C10F C9F C8F 120.9(9) . .
C9F C10F C11F 120.7(10) . .
C12F C11F C10F 119.9(9) . .
C11F C12F C13F 119.6(10) . .
C12F C13F C14F 120.2(10) . .
C9F C14F C13F 121.0(9) . .
C16F C15F C8F 114.0(8) . .
O1F C16F C15F 108.1(8) . .
O2F C17F O1F 120.1(12) . .
O2F C17F C18F 129.1(10) . .
O1F C17F C18F 110.8(10) . .
C19F C18F C23F 120.3(10) . .
C19F C18F C17F 118.2(9) . .
C23F C18F C17F 121.5(9) . .
C20F C19F C18F 119.8(10) . .
C19F C20F C21F 121.7(10) . .
C20F C21F C22F 119.3(10) . .
C20F C21F C24F 120.7(10) . .
C22F C21F C24F 120.0(9) . .
C21F C22F C23F 120.2(9) . .
C21F C22F C27F 118.8(10) . .
C23F C22F C27F 121.0(9) . .
C22F C23F C18F 118.6(9) . .
C22F C23F C33F 117.9(9) . .
C18F C23F C33F 123.6(10) . .
C25F C24F C21F 120.5(11) . .
C24F C25F C26F 120.1(11) . .
C27F C26F C25F 121.2(10) . .
C27F C26F C28F 117.8(11) . .
C25F C26F C28F 121.0(11) . .
C26F C27F C31F 121.9(9) . .
C26F C27F C22F 119.4(10) . .
C31F C27F C22F 118.6(10) . .
C29F C28F C26F 120.2(12) . .
C30F C29F C28F 121.8(11) . .
C29F C30F C31F 120.7(11) . .
C32F C31F C30F 123.4(10) . .
C32F C31F C27F 119.1(9) . .
C30F C31F C27F 117.5(10) . .
C33F C32F C31F 123.1(10) . .
C32F C33F C23F 120.3(10) . .
C6G C1G C2G 120.7(8) . .
C6G C1G S1G 116.7(7) . .
C2G C1G S1G 122.6(7) . .
C3G C2G C1G 119.3(9) . .
C4G C3G C2G 119.5(9) . .
C3G C4G C5G 120.2(8) . .
C6G C5G C4G 120.5(8) . .
C5G C6G C1G 119.7(9) . .
C8G C7G S1G 110.8(6) . .
C9G C8G C7G 107.5(7) . .
C9G C8G C15G 112.5(7) . .
C7G C8G C15G 112.6(8) . .
C14G C9G C10G 118.4(9) . .
C14G C9G C8G 121.1(8) . .
C10G C9G C8G 120.5(8) . .
C11G C10G C9G 118.9(9) . .
C12G C11G C10G 122.2(9) . .
C11G C12G C13G 119.1(10) . .
C14G C13G C12G 119.5(10) . .
C9G C14G C13G 121.8(9) . .
C16G C15G C8G 113.4(8) . .
O1G C16G C15G 106.8(8) . .
O2G C17G O1G 121.2(11) . .
O2G C17G C18G 126.7(9) . .
O1G C17G C18G 112.0(10) . .
C19G C18G C23G 119.8(9) . .
C19G C18G C17G 117.0(8) . .
C23G C18G C17G 123.1(9) . .
C20G C19G C18G 121.1(9) . .
C19G C20G C21G 120.6(10) . .
C20G C21G C22G 119.9(9) . .
C20G C21G C24G 121.1(9) . .
C22G C21G C24G 119.0(8) . .
C21G C22G C27G 120.1(9) . .
C21G C22G C23G 119.3(8) . .
C27G C22G C23G 120.5(9) . .
C18G C23G C22G 119.2(9) . .
C18G C23G C33G 124.5(9) . .
C22G C23G C33G 116.3(8) . .
C25G C24G C21G 119.9(10) . .
C24G C25G C26G 122.5(10) . .
C28G C26G C25G 122.9(10) . .
C28G C26G C27G 117.9(11) . .
C25G C26G C27G 119.2(8) . .
C31G C27G C22G 121.7(9) . .
C31G C27G C26G 119.1(8) . .
C22G C27G C26G 119.1(10) . .
C29G C28G C26G 121.8(10) . .
C30G C29G C28G 119.9(9) . .
C31G C30G C29G 119.5(11) . .
C30G C31G C27G 121.7(10) . .
C30G C31G C32G 121.1(10) . .
C27G C31G C32G 117.2(8) . .
C33G C32G C31G 122.1(10) . .
C32G C33G C23G 122.1(10) . .
C2H C1H C6H 118.3(9) . .
C2H C1H S1H 124.9(7) . .
C6H C1H S1H 116.8(8) . .
C3H C2H C1H 120.3(9) . .
C4H C3H C2H 120.3(9) . .
C5H C4H C3H 120.2(8) . .
C4H C5H C6H 120.9(9) . .
C5H C6H C1H 119.9(9) . .
C8H C7H S1H 110.6(7) . .
C9H C8H C15H 113.8(7) . .
C9H C8H C7H 107.8(8) . .
C15H C8H C7H 112.8(8) . .
C10H C9H C14H 118.8(9) . .
C10H C9H C8H 120.8(8) . .
C14H C9H C8H 120.4(8) . .
C9H C10H C11H 119.9(10) . .
C12H C11H C10H 122.2(9) . .
C11H C12H C13H 118.6(10) . .
C12H C13H C14H 120.0(10) . .
C9H C14H C13H 120.4(9) . .
C16H C15H C8H 112.6(8) . .
O1H C16H C15H 106.4(8) . .
O2H C17H O1H 121.4(9) . .
O2H C17H C18H 127.9(8) . .
O1H C17H C18H 110.5(8) . .
C19H C18H C23H 119.1(8) . .
C19H C18H C17H 119.2(7) . .
C23H C18H C17H 121.7(7) . .
C20H C19H C18H 122.7(8) . .
C19H C20H C21H 120.4(8) . .
C20H C21H C22H 118.2(8) . .
C20H C21H C24H 121.3(8) . .
C22H C21H C24H 120.5(7) . .
C21H C22H C23H 121.8(7) . .
C21H C22H C27H 118.0(7) . .
C23H C22H C27H 120.2(7) . .
C22H C23H C18H 117.8(7) . .
C22H C23H C33H 118.1(7) . .
C18H C23H C33H 124.1(8) . .
C25H C24H C21H 120.9(8) . .
C24H C25H C26H 120.9(9) . .
C28H C26H C27H 118.7(8) . .
C28H C26H C25H 122.0(8) . .
C27H C26H C25H 119.3(8) . .
C31H C27H C26H 120.3(7) . .
C31H C27H C22H 119.3(7) . .
C26H C27H C22H 120.4(7) . .
C29H C28H C26H 121.4(8) . .
C30H C29H C28H 120.3(8) . .
C29H C30H C31H 120.8(8) . .
C30H C31H C32H 122.3(8) . .
C30H C31H C27H 118.4(7) . .
C32H C31H C27H 119.3(7) . .
C33H C32H C31H 121.8(8) . .
C32H C33H C23H 121.3(8) . .
C17A O1A C16A 116.3(8) . .
C18B O1B C16B 117.0(8) . .
C17C O1C C16C 117.4(8) . .
C17D O1D C16D 116.5(8) . .
C17E O1E C16E 118.0(9) . .
C17F O1F C16F 118.0(9) . .
C17G O1G C16G 117.0(9) . .
C17H O1H C16H 116.0(8) . .
C1A S1A C7A 101.5(4) . .
C1B S1B C7B 102.5(4) . .
C1C S1C C7C 102.8(4) . .
C1D S1D C7D 102.4(4) . .
C1E S1E C7E 102.7(4) . .
C1F S1F C7F 102.7(4) . .
C1G S1G C7G 101.7(4) . .
C1H S1H C7H 100.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C6A 1.396(13) .
C1A C2A 1.411(12) .
C1A S1A 1.753(9) .
C2A C3A 1.375(12) .
C3A C4A 1.369(13) .
C4A C5A 1.390(13) .
C5A C6A 1.385(13) .
C7A C8A 1.530(12) .
C7A S1A 1.824(9) .
C8A C9A 1.507(13) .
C8A C15A 1.531(12) .
C9A C14A 1.385(13) .
C9A C10A 1.396(12) .
C10A C11A 1.371(14) .
C11A C12A 1.369(14) .
C12A C13A 1.397(14) .
C13A C14A 1.371(14) .
C15A C16A 1.502(12) .
C16A O1A 1.443(11) .
C17A O2A 1.208(12) .
C17A O1A 1.339(9) .
C17A C18A 1.483(13) .
C18A C19A 1.389(10) .
C18A C23A 1.423(10) .
C19A C20A 1.369(11) .
C20A C21A 1.393(10) .
C21A C22A 1.407(10) .
C21A C24A 1.435(11) .
C22A C23A 1.417(10) .
C22A C27A 1.435(10) .
C23A C33A 1.439(10) .
C24A C25A 1.344(11) .
C25A C26A 1.428(11) .
C26A C28A 1.382(11) .
C26A C27A 1.423(11) .
C27A C31A 1.413(11) .
C28A C29A 1.384(12) .
C29A C30A 1.381(12) .
C30A C31A 1.404(11) .
C31A C32A 1.408(11) .
C32A C33A 1.351(10) .
C1B C6B 1.388(11) .
C1B C2B 1.398(12) .
C1B S1B 1.757(8) .
C2B C3B 1.408(12) .
C3B C4B 1.378(13) .
C4B C5B 1.392(12) .
C5B C6B 1.393(11) .
C7B C8B 1.544(12) .
C7B S1B 1.817(9) .
C8B C9B 1.517(13) .
C8B C15B 1.529(13) .
C9B C10B 1.382(13) .
C9B C14B 1.400(13) .
C10B C11B 1.389(14) .
C11B C12B 1.372(13) .
C12B C13B 1.372(15) .
C13B C14B 1.391(14) .
C15B C16B 1.511(11) .
C16B O1B 1.438(11) .
C17B C19B 1.392(13) .
C17B C23B 1.425(12) .
C17B C18B 1.489(13) .
C18B O2B 1.206(13) .
C18B O1B 1.353(9) .
C19B C20B 1.382(14) .
C20B C21B 1.398(12) .
C21B C22B 1.422(13) .
C21B C24B 1.428(13) .
C22B C27B 1.411(12) .
C22B C23B 1.424(13) .
C23B C33B 1.442(13) .
C24B C25B 1.358(13) .
C25B C26B 1.409(14) .
C26B C28B 1.421(12) .
C26B C27B 1.431(13) .
C27B C31B 1.426(13) .
C28B C29B 1.379(14) .
C29B C30B 1.371(15) .
C30B C31B 1.404(12) .
C31B C32B 1.433(14) .
C32B C33B 1.359(12) .
C1C C2C 1.380(12) .
C1C C6C 1.409(12) .
C1C S1C 1.789(8) .
C2C C3C 1.381(12) .
C3C C4C 1.391(13) .
C4C C5C 1.379(13) .
C5C C6C 1.375(11) .
C7C C8C 1.535(11) .
C7C S1C 1.816(9) .
C8C C9C 1.522(12) .
C8C C15C 1.537(12) .
C9C C14C 1.367(13) .
C9C C10C 1.389(12) .
C10C C11C 1.382(14) .
C11C C12C 1.385(15) .
C12C C13C 1.393(14) .
C13C C14C 1.377(14) .
C15C C16C 1.507(12) .
C16C O1C 1.446(12) .
C17C O2C 1.197(12) .
C17C O1C 1.338(9) .
C17C C18C 1.483(13) .
C18C C19C 1.401(13) .
C18C C23C 1.410(11) .
C19C C20C 1.374(14) .
C20C C21C 1.380(12) .
C21C C24C 1.417(14) .
C21C C22C 1.441(13) .
C22C C23C 1.416(13) .
C22C C27C 1.433(11) .
C23C C33C 1.457(13) .
C24C C25C 1.335(13) .
C25C C26C 1.465(15) .
C26C C28C 1.368(13) .
C26C C27C 1.433(14) .
C27C C31C 1.401(13) .
C28C C29C 1.398(15) .
C29C C30C 1.368(15) .
C30C C31C 1.410(12) .
C31C C32C 1.422(14) .
C32C C33C 1.347(11) .
C1D C6D 1.376(12) .
C1D C2D 1.410(12) .
C1D S1D 1.769(7) .
C2D C3D 1.428(12) .
C3D C4D 1.364(13) .
C4D C5D 1.384(13) .
C5D C6D 1.383(12) .
C7D C8D 1.540(12) .
C7D S1D 1.833(9) .
C8D C15D 1.514(13) .
C8D C9D 1.516(13) .
C9D C10D 1.390(13) .
C9D C14D 1.410(13) .
C10D C11D 1.373(15) .
C11D C12D 1.407(16) .
C12D C13D 1.390(17) .
C13D C14D 1.372(15) .
C15D C16D 1.525(13) .
C16D O1D 1.453(12) .
C17D O2D 1.232(14) .
C17D O1D 1.334(11) .
C17D C18D 1.497(15) .
C18D C19D 1.372(15) .
C18D C23D 1.418(14) .
C19D C20D 1.366(15) .
C20D C21D 1.398(14) .
C21D C22D 1.403(14) .
C21D C24D 1.431(14) .
C22D C23D 1.424(15) .
C22D C27D 1.432(14) .
C23D C33D 1.438(14) .
C24D C25D 1.336(15) .
C25D C26D 1.432(16) .
C26D C28D 1.388(15) .
C26D C27D 1.413(15) .
C27D C31D 1.444(16) .
C28D C29D 1.375(18) .
C29D C30D 1.391(18) .
C30D C31D 1.408(15) .
C31D C32D 1.401(16) .
C32D C33D 1.382(15) .
C1E C6E 1.371(13) .
C1E C2E 1.407(12) .
C1E S1E 1.779(9) .
C2E C3E 1.401(13) .
C3E C4E 1.357(14) .
C4E C5E 1.380(13) .
C5E C6E 1.406(14) .
C7E C8E 1.552(13) .
C7E S1E 1.817(9) .
C8E C9E 1.528(13) .
C8E C15E 1.535(13) .
C9E C10E 1.399(12) .
C9E C14E 1.403(13) .
C10E C11E 1.401(14) .
C11E C12E 1.380(16) .
C12E C13E 1.375(15) .
C13E C14E 1.396(15) .
C15E C16E 1.515(14) .
C16E O1E 1.454(13) .
C17E O2E 1.191(16) .
C17E O1E 1.341(12) .
C17E C18E 1.488(16) .
C18E C19E 1.384(16) .
C18E C23E 1.433(15) .
C19E C20E 1.387(16) .
C20E C21E 1.428(16) .
C21E C22E 1.421(17) .
C21E C24E 1.444(16) .
C22E C23E 1.435(16) .
C22E C27E 1.439(16) .
C23E C33E 1.421(16) .
C24E C25E 1.362(17) .
C25E C26E 1.435(19) .
C26E C28E 1.376(18) .
C26E C27E 1.417(17) .
C27E C31E 1.413(19) .
C28E C29E 1.38(2) .
C29E C30E 1.39(2) .
C30E C31E 1.397(17) .
C31E C32E 1.439(19) .
C32E C33E 1.341(15) .
C1F C6F 1.380(13) .
C1F C2F 1.389(11) .
C1F S1F 1.783(9) .
C2F C3F 1.410(12) .
C3F C4F 1.412(13) .
C4F C5F 1.390(13) .
C5F C6F 1.399(14) .
C7F C8F 1.540(13) .
C7F S1F 1.816(9) .
C8F C9F 1.516(13) .
C8F C15F 1.517(13) .
C9F C14F 1.384(14) .
C9F C10F 1.396(13) .
C10F C11F 1.401(15) .
C11F C12F 1.382(16) .
C12F C13F 1.391(15) .
C13F C14F 1.392(15) .
C15F C16F 1.516(14) .
C16F O1F 1.441(13) .
C17F O2F 1.178(16) .
C17F O1F 1.357(11) .
C17F C18F 1.491(17) .
C18F C19F 1.411(15) .
C18F C23F 1.438(14) .
C19F C20F 1.387(15) .
C20F C21F 1.408(15) .
C21F C22F 1.417(14) .
C21F C24F 1.433(15) .
C22F C23F 1.427(15) .
C22F C27F 1.448(14) .
C23F C33F 1.446(14) .
C24F C25F 1.383(15) .
C25F C26F 1.413(16) .
C26F C27F 1.401(15) .
C26F C28F 1.429(15) .
C27F C31F 1.427(15) .
C28F C29F 1.376(18) .
C29F C30F 1.376(17) .
C30F C31F 1.414(14) .
C31F C32F 1.407(15) .
C32F C33F 1.369(14) .
C1G C6G 1.375(13) .
C1G C2G 1.391(13) .
C1G S1G 1.787(9) .
C2G C3G 1.384(12) .
C3G C4G 1.377(13) .
C4G C5G 1.386(13) .
C5G C6G 1.359(12) .
C7G C8G 1.524(12) .
C7G S1G 1.825(9) .
C8G C9G 1.511(13) .
C8G C15G 1.552(12) .
C9G C14G 1.377(13) .
C9G C10G 1.414(13) .
C10G C11G 1.394(15) .
C11G C12G 1.362(16) .
C12G C13G 1.394(14) .
C13G C14G 1.391(15) .
C15G C16G 1.507(12) .
C16G O1G 1.449(11) .
C17G O2G 1.197(15) .
C17G O1G 1.329(10) .
C17G C18G 1.498(15) .
C18G C19G 1.405(15) .
C18G C23G 1.409(12) .
C19G C20G 1.382(14) .
C20G C21G 1.392(13) .
C21G C22G 1.423(14) .
C21G C24G 1.456(14) .
C22G C27G 1.425(12) .
C22G C23G 1.437(14) .
C23G C33G 1.452(14) .
C24G C25G 1.343(15) .
C25G C26G 1.425(16) .
C26G C28G 1.401(13) .
C26G C27G 1.426(14) .
C27G C31G 1.401(15) .
C28G C29G 1.394(17) .
C29G C30G 1.386(17) .
C30G C31G 1.383(12) .
C31G C32G 1.447(15) .
C32G C33G 1.350(12) .
C1H C2H 1.405(14) .
C1H C6H 1.416(13) .
C1H S1H 1.744(10) .
C2H C3H 1.385(13) .
C3H C4H 1.381(13) .
C4H C5H 1.373(13) .
C5H C6H 1.378(13) .
C7H C8H 1.544(12) .
C7H S1H 1.822(9) .
C8H C9H 1.517(13) .
C8H C15H 1.536(12) .
C9H C10H 1.382(13) .
C9H C14H 1.388(14) .
C10H C11H 1.389(15) .
C11H C12H 1.353(15) .
C12H C13H 1.397(14) .
C13H C14H 1.397(14) .
C15H C16H 1.515(12) .
C16H O1H 1.437(12) .
C17H O2H 1.197(13) .
C17H O1H 1.346(10) .
C17H C18H 1.483(13) .
C18H C19H 1.385(11) .
C18H C23H 1.427(10) .
C19H C20H 1.376(11) .
C20H C21H 1.399(10) .
C21H C22H 1.412(10) .
C21H C24H 1.433(11) .
C22H C23H 1.420(10) .
C22H C27H 1.437(9) .
C23H C33H 1.435(10) .
C24H C25H 1.347(11) .
C25H C26H 1.427(12) .
C26H C28H 1.384(11) .
C26H C27H 1.417(11) .
C27H C31H 1.416(10) .
C28H C29H 1.382(12) .
C29H C30H 1.380(12) .
C30H C31H 1.405(10) .
C31H C32H 1.409(11) .
C32H C33H 1.358(10) .
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
C6A C1A C2A C3A -0.2(14) . . . .
S1A C1A C2A C3A -178.2(7) . . . .
C1A C2A C3A C4A -0.9(14) . . . .
C2A C3A C4A C5A 1.6(15) . . . .
C3A C4A C5A C6A -1.3(15) . . . .
C4A C5A C6A C1A 0.2(15) . . . .
C2A C1A C6A C5A 0.5(14) . . . .
S1A C1A C6A C5A 178.3(8) . . . .
S1A C7A C8A C9A -174.1(6) . . . .
S1A C7A C8A C15A 59.9(8) . . . .
C7A C8A C9A C14A 117.3(9) . . . .
C15A C8A C9A C14A -118.1(9) . . . .
C7A C8A C9A C10A -63.2(10) . . . .
C15A C8A C9A C10A 61.4(11) . . . .
C14A C9A C10A C11A -0.5(12) . . . .
C8A C9A C10A C11A 180.0(8) . . . .
C9A C10A C11A C12A -1.8(12) . . . .
C10A C11A C12A C13A 2.3(12) . . . .
C11A C12A C13A C14A -0.6(13) . . . .
C12A C13A C14A C9A -1.6(14) . . . .
C10A C9A C14A C13A 2.2(13) . . . .
C8A C9A C14A C13A -178.3(8) . . . .
C9A C8A C15A C16A 49.3(10) . . . .
C7A C8A C15A C16A 171.6(7) . . . .
C8A C15A C16A O1A 177.5(7) . . . .
O2A C17A C18A C19A -178.3(10) . . . .
O1A C17A C18A C19A -0.4(10) . . . .
O2A C17A C18A C23A 5.6(13) . . . .
O1A C17A C18A C23A -176.6(7) . . . .
C23A C18A C19A C20A -3.6(13) . . . .
C17A C18A C19A C20A -179.8(8) . . . .
C18A C19A C20A C21A 1.5(14) . . . .
C19A C20A C21A C22A 0.6(13) . . . .
C19A C20A C21A C24A -178.8(9) . . . .
C20A C21A C22A C23A -0.7(12) . . . .
C24A C21A C22A C23A 178.8(8) . . . .
C20A C21A C22A C27A 176.4(8) . . . .
C24A C21A C22A C27A -4.2(12) . . . .
C21A C22A C23A C18A -1.3(12) . . . .
C27A C22A C23A C18A -178.3(7) . . . .
C21A C22A C23A C33A 177.8(8) . . . .
C27A C22A C23A C33A 0.8(12) . . . .
C19A C18A C23A C22A 3.4(11) . . . .
C17A C18A C23A C22A 179.5(7) . . . .
C19A C18A C23A C33A -175.7(8) . . . .
C17A C18A C23A C33A 0.4(13) . . . .
C20A C21A C24A C25A -177.7(9) . . . .
C22A C21A C24A C25A 2.9(14) . . . .
C21A C24A C25A C26A 0.6(15) . . . .
C24A C25A C26A C28A 177.4(10) . . . .
C24A C25A C26A C27A -2.8(15) . . . .
C28A C26A C27A C31A 0.5(13) . . . .
C25A C26A C27A C31A -179.3(9) . . . .
C28A C26A C27A C22A -178.8(8) . . . .
C25A C26A C27A C22A 1.4(13) . . . .
C21A C22A C27A C31A -177.2(8) . . . .
C23A C22A C27A C31A -0.1(12) . . . .
C21A C22A C27A C26A 2.1(12) . . . .
C23A C22A C27A C26A 179.2(8) . . . .
C27A C26A C28A C29A -0.3(14) . . . .
C25A C26A C28A C29A 179.5(9) . . . .
C26A C28A C29A C30A 0.3(15) . . . .
C28A C29A C30A C31A -0.5(15) . . . .
C29A C30A C31A C32A -179.9(9) . . . .
C29A C30A C31A C27A 0.7(14) . . . .
C26A C27A C31A C30A -0.7(13) . . . .
C22A C27A C31A C30A 178.6(8) . . . .
C26A C27A C31A C32A 179.9(9) . . . .
C22A C27A C31A C32A -0.8(12) . . . .
C30A C31A C32A C33A -178.3(9) . . . .
C27A C31A C32A C33A 1.1(13) . . . .
C31A C32A C33A C23A -0.4(13) . . . .
C22A C23A C33A C32A -0.6(12) . . . .
C18A C23A C33A C32A 178.5(8) . . . .
C6B C1B C2B C3B 2.5(13) . . . .
S1B C1B C2B C3B 179.5(7) . . . .
C1B C2B C3B C4B -2.4(14) . . . .
C2B C3B C4B C5B 1.2(14) . . . .
C3B C4B C5B C6B -0.1(14) . . . .
C2B C1B C6B C5B -1.5(13) . . . .
S1B C1B C6B C5B -178.6(7) . . . .
C4B C5B C6B C1B 0.2(13) . . . .
S1B C7B C8B C9B -173.8(6) . . . .
S1B C7B C8B C15B 61.0(8) . . . .
C15B C8B C9B C10B -115.3(9) . . . .
C7B C8B C9B C10B 120.9(9) . . . .
C15B C8B C9B C14B 67.5(11) . . . .
C7B C8B C9B C14B -56.3(10) . . . .
C14B C9B C10B C11B -0.3(13) . . . .
C8B C9B C10B C11B -177.6(8) . . . .
C9B C10B C11B C12B -1.1(14) . . . .
C10B C11B C12B C13B 1.3(13) . . . .
C11B C12B C13B C14B 0.0(13) . . . .
C12B C13B C14B C9B -1.5(13) . . . .
C10B C9B C14B C13B 1.6(12) . . . .
C8B C9B C14B C13B 178.9(8) . . . .
C9B C8B C15B C16B 50.8(10) . . . .
C7B C8B C15B C16B 172.6(7) . . . .
C8B C15B C16B O1B 176.7(7) . . . .
C19B C17B C18B O2B 177.8(9) . . . .
C23B C17B C18B O2B -0.4(14) . . . .
C19B C17B C18B O1B -1.0(10) . . . .
C23B C17B C18B O1B -179.1(7) . . . .
C23B C17B C19B C20B -3.2(13) . . . .
C18B C17B C19B C20B 178.6(8) . . . .
C17B C19B C20B C21B 1.9(14) . . . .
C19B C20B C21B C22B 0.8(13) . . . .
C19B C20B C21B C24B 179.6(9) . . . .
C20B C21B C22B C27B 179.6(8) . . . .
C24B C21B C22B C27B 0.8(13) . . . .
C20B C21B C22B C23B -2.3(13) . . . .
C24B C21B C22B C23B 178.9(9) . . . .
C27B C22B C23B C17B 179.1(8) . . . .
C21B C22B C23B C17B 1.0(12) . . . .
C27B C22B C23B C33B -1.8(12) . . . .
C21B C22B C23B C33B -179.9(8) . . . .
C19B C17B C23B C22B 1.7(12) . . . .
C18B C17B C23B C22B 179.8(8) . . . .
C19B C17B C23B C33B -177.4(8) . . . .
C18B C17B C23B C33B 0.8(13) . . . .
C20B C21B C24B C25B -178.8(9) . . . .
C22B C21B C24B C25B 0.0(15) . . . .
C21B C24B C25B C26B -0.3(16) . . . .
C24B C25B C26B C28B 177.4(9) . . . .
C24B C25B C26B C27B -0.3(15) . . . .
C21B C22B C27B C31B -178.1(8) . . . .
C23B C22B C27B C31B 3.8(13) . . . .
C21B C22B C27B C26B -1.3(13) . . . .
C23B C22B C27B C26B -179.5(8) . . . .
C25B C26B C27B C22B 1.1(13) . . . .
C28B C26B C27B C22B -176.7(9) . . . .
C25B C26B C27B C31B 177.9(9) . . . .
C28B C26B C27B C31B 0.2(13) . . . .
C25B C26B C28B C29B 179.4(9) . . . .
C27B C26B C28B C29B -2.9(14) . . . .
C26B C28B C29B C30B 3.6(14) . . . .
C28B C29B C30B C31B -1.6(14) . . . .
C29B C30B C31B C27B -1.2(14) . . . .
C29B C30B C31B C32B -179.1(9) . . . .
C22B C27B C31B C30B 178.7(8) . . . .
C26B C27B C31B C30B 1.8(13) . . . .
C22B C27B C31B C32B -3.3(13) . . . .
C26B C27B C31B C32B 179.8(9) . . . .
C30B C31B C32B C33B 179.0(9) . . . .
C27B C31B C32B C33B 1.1(14) . . . .
C31B C32B C33B C23B 0.8(14) . . . .
C22B C23B C33B C32B -0.5(13) . . . .
C17B C23B C33B C32B 178.6(8) . . . .
C6C C1C C2C C3C 0.2(13) . . . .
S1C C1C C2C C3C 179.4(7) . . . .
C1C C2C C3C C4C -0.1(14) . . . .
C2C C3C C4C C5C -0.3(14) . . . .
C3C C4C C5C C6C 0.7(13) . . . .
C4C C5C C6C C1C -0.6(13) . . . .
C2C C1C C6C C5C 0.1(13) . . . .
S1C C1C C6C C5C -179.1(7) . . . .
S1C C7C C8C C9C -176.4(6) . . . .
S1C C7C C8C C15C 58.5(8) . . . .
C7C C8C C9C C14C 115.3(8) . . . .
C15C C8C C9C C14C -120.5(8) . . . .
C7C C8C C9C C10C -63.1(10) . . . .
C15C C8C C9C C10C 61.1(10) . . . .
C14C C9C C10C C11C 0.0(12) . . . .
C8C C9C C10C C11C 178.4(7) . . . .
C9C C10C C11C C12C -0.2(13) . . . .
C10C C11C C12C C13C -0.4(13) . . . .
C11C C12C C13C C14C 1.1(13) . . . .
C10C C9C C14C C13C 0.8(12) . . . .
C8C C9C C14C C13C -177.6(7) . . . .
C12C C13C C14C C9C -1.3(13) . . . .
C9C C8C C15C C16C 47.9(10) . . . .
C7C C8C C15C C16C 170.9(8) . . . .
C8C C15C C16C O1C 175.9(8) . . . .
O2C C17C C18C C19C -170.5(10) . . . .
O1C C17C C18C C19C 5.7(11) . . . .
O2C C17C C18C C23C 7.4(15) . . . .
O1C C17C C18C C23C -176.3(8) . . . .
C23C C18C C19C C20C -1.3(13) . . . .
C17C C18C C19C C20C 176.7(9) . . . .
C18C C19C C20C C21C -0.1(14) . . . .
C19C C20C C21C C24C -179.2(9) . . . .
C19C C20C C21C C22C 1.1(14) . . . .
C20C C21C C22C C23C -0.8(13) . . . .
C24C C21C C22C C23C 179.6(9) . . . .
C20C C21C C22C C27C 177.6(8) . . . .
C24C C21C C22C C27C -2.1(13) . . . .
C19C C18C C23C C22C 1.6(12) . . . .
C17C C18C C23C C22C -176.3(8) . . . .
C19C C18C C23C C33C -176.3(8) . . . .
C17C C18C C23C C33C 5.7(13) . . . .
C27C C22C C23C C18C -178.9(8) . . . .
C21C C22C C23C C18C -0.6(12) . . . .
C27C C22C C23C C33C -0.8(12) . . . .
C21C C22C C23C C33C 177.5(8) . . . .
C20C C21C C24C C25C 179.5(10) . . . .
C22C C21C C24C C25C -0.9(15) . . . .
C21C C24C C25C C26C 4.0(16) . . . .
C24C C25C C26C C28C -179.0(10) . . . .
C24C C25C C26C C27C -4.1(14) . . . .
C28C C26C C27C C31C -3.3(13) . . . .
C25C C26C C27C C31C -178.4(9) . . . .
C28C C26C C27C C22C 176.2(8) . . . .
C25C C26C C27C C22C 1.2(13) . . . .
C23C C22C C27C C31C -0.3(12) . . . .
C21C C22C C27C C31C -178.6(8) . . . .
C23C C22C C27C C26C -179.9(8) . . . .
C21C C22C C27C C26C 1.8(12) . . . .
C27C C26C C28C C29C 4.0(14) . . . .
C25C C26C C28C C29C 178.8(9) . . . .
C26C C28C C29C C30C -2.5(14) . . . .
C28C C29C C30C C31C 0.3(14) . . . .
C26C C27C C31C C30C 1.2(12) . . . .
C22C C27C C31C C30C -178.3(8) . . . .
C26C C27C C31C C32C -179.6(8) . . . .
C22C C27C C31C C32C 0.9(12) . . . .
C29C C30C C31C C27C 0.2(13) . . . .
C29C C30C C31C C32C -178.9(9) . . . .
C27C C31C C32C C33C -0.3(14) . . . .
C30C C31C C32C C33C 178.9(9) . . . .
C31C C32C C33C C23C -0.9(14) . . . .
C18C C23C C33C C32C 179.4(8) . . . .
C22C C23C C33C C32C 1.4(13) . . . .
C6D C1D C2D C3D 3.6(13) . . . .
S1D C1D C2D C3D -178.9(7) . . . .
C1D C2D C3D C4D -3.6(13) . . . .
C2D C3D C4D C5D 1.3(14) . . . .
C3D C4D C5D C6D 0.9(14) . . . .
C2D C1D C6D C5D -1.4(13) . . . .
S1D C1D C6D C5D -178.7(7) . . . .
C4D C5D C6D C1D -0.9(14) . . . .
S1D C7D C8D C15D 61.6(9) . . . .
S1D C7D C8D C9D -173.5(6) . . . .
C15D C8D C9D C10D -134.1(8) . . . .
C7D C8D C9D C10D 102.1(9) . . . .
C15D C8D C9D C14D 48.9(11) . . . .
C7D C8D C9D C14D -74.9(10) . . . .
C14D C9D C10D C11D -0.4(12) . . . .
C8D C9D C10D C11D -177.6(8) . . . .
C9D C10D C11D C12D -0.8(14) . . . .
C10D C11D C12D C13D 2.0(14) . . . .
C11D C12D C13D C14D -2.0(13) . . . .
C12D C13D C14D C9D 0.7(13) . . . .
C10D C9D C14D C13D 0.5(12) . . . .
C8D C9D C14D C13D 177.6(8) . . . .
C9D C8D C15D C16D 52.5(11) . . . .
C7D C8D C15D C16D 173.6(8) . . . .
C8D C15D C16D O1D 178.4(8) . . . .
O2D C17D C18D C19D 161.3(12) . . . .
O1D C17D C18D C19D -12.9(13) . . . .
O2D C17D C18D C23D -18.9(18) . . . .
O1D C17D C18D C23D 166.9(9) . . . .
C23D C18D C19D C20D -2.1(15) . . . .
C17D C18D C19D C20D 177.7(10) . . . .
C18D C19D C20D C21D 1.4(16) . . . .
C19D C20D C21D C22D -0.1(16) . . . .
C19D C20D C21D C24D -178.4(10) . . . .
C20D C21D C22D C23D -0.4(14) . . . .
C24D C21D C22D C23D 177.9(10) . . . .
C20D C21D C22D C27D 178.4(9) . . . .
C24D C21D C22D C27D -3.3(15) . . . .
C19D C18D C23D C22D 1.5(14) . . . .
C17D C18D C23D C22D -178.3(9) . . . .
C19D C18D C23D C33D -176.3(10) . . . .
C17D C18D C23D C33D 3.9(16) . . . .
C21D C22D C23D C18D -0.3(14) . . . .
C27D C22D C23D C18D -179.0(9) . . . .
C21D C22D C23D C33D 177.6(10) . . . .
C27D C22D C23D C33D -1.1(14) . . . .
C20D C21D C24D C25D -179.8(11) . . . .
C22D C21D C24D C25D 2.0(17) . . . .
C21D C24D C25D C26D 1.2(18) . . . .
C24D C25D C26D C28D 178.9(11) . . . .
C24D C25D C26D C27D -3.0(16) . . . .
C28D C26D C27D C22D 179.8(9) . . . .
C25D C26D C27D C22D 1.5(14) . . . .
C28D C26D C27D C31D -0.3(15) . . . .
C25D C26D C27D C31D -178.5(10) . . . .
C21D C22D C27D C26D 1.5(14) . . . .
C23D C22D C27D C26D -179.7(9) . . . .
C21D C22D C27D C31D -178.4(9) . . . .
C23D C22D C27D C31D 0.4(14) . . . .
C27D C26D C28D C29D 1.5(17) . . . .
C25D C26D C28D C29D 179.7(11) . . . .
C26D C28D C29D C30D -1.0(18) . . . .
C28D C29D C30D C31D -0.9(17) . . . .
C29D C30D C31D C32D 180.0(11) . . . .
C29D C30D C31D C27D 2.0(16) . . . .
C26D C27D C31D C32D -179.5(10) . . . .
C22D C27D C31D C32D 0.5(15) . . . .
C26D C27D C31D C30D -1.4(15) . . . .
C22D C27D C31D C30D 178.5(9) . . . .
C30D C31D C32D C33D -178.5(11) . . . .
C27D C31D C32D C33D -0.6(17) . . . .
C31D C32D C33D C23D -0.2(17) . . . .
C18D C23D C33D C32D 178.8(10) . . . .
C22D C23D C33D C32D 1.1(15) . . . .
C6E C1E C2E C3E 0.0(13) . . . .
S1E C1E C2E C3E -178.8(7) . . . .
C1E C2E C3E C4E -0.8(14) . . . .
C2E C3E C4E C5E 0.1(15) . . . .
C3E C4E C5E C6E 1.6(14) . . . .
C2E C1E C6E C5E 1.6(13) . . . .
S1E C1E C6E C5E -179.7(7) . . . .
C4E C5E C6E C1E -2.4(14) . . . .
S1E C7E C8E C9E -175.2(6) . . . .
S1E C7E C8E C15E 61.8(9) . . . .
C15E C8E C9E C10E 51.4(11) . . . .
C7E C8E C9E C10E -71.3(10) . . . .
C15E C8E C9E C14E -129.1(8) . . . .
C7E C8E C9E C14E 108.2(9) . . . .
C14E C9E C10E C11E 1.2(12) . . . .
C8E C9E C10E C11E -179.3(8) . . . .
C9E C10E C11E C12E -2.1(13) . . . .
C10E C11E C12E C13E 1.1(14) . . . .
C11E C12E C13E C14E 0.8(15) . . . .
C12E C13E C14E C9E -1.7(15) . . . .
C10E C9E C14E C13E 0.7(13) . . . .
C8E C9E C14E C13E -178.8(9) . . . .
C9E C8E C15E C16E 55.4(10) . . . .
C7E C8E C15E C16E 175.0(8) . . . .
C8E C15E C16E O1E 179.2(8) . . . .
O2E C17E C18E C19E 166.9(13) . . . .
O1E C17E C18E C19E -9.6(13) . . . .
O2E C17E C18E C23E -12.2(18) . . . .
O1E C17E C18E C23E 171.3(9) . . . .
C23E C18E C19E C20E -3.0(15) . . . .
C17E C18E C19E C20E 177.9(10) . . . .
C18E C19E C20E C21E 0.1(16) . . . .
C19E C20E C21E C22E 2.2(15) . . . .
C19E C20E C21E C24E 179.1(10) . . . .
C20E C21E C22E C23E -1.6(15) . . . .
C24E C21E C22E C23E -178.5(10) . . . .
C20E C21E C22E C27E 177.7(9) . . . .
C24E C21E C22E C27E 0.8(15) . . . .
C19E C18E C23E C33E -177.3(10) . . . .
C17E C18E C23E C33E 1.8(15) . . . .
C19E C18E C23E C22E 3.5(14) . . . .
C17E C18E C23E C22E -177.5(9) . . . .
C21E C22E C23E C33E 179.5(9) . . . .
C27E C22E C23E C33E 0.2(14) . . . .
C21E C22E C23E C18E -1.2(14) . . . .
C27E C22E C23E C18E 179.5(9) . . . .
C22E C21E C24E C25E -2.2(17) . . . .
C20E C21E C24E C25E -179.1(11) . . . .
C21E C24E C25E C26E 2.3(19) . . . .
C24E C25E C26E C28E 179.4(12) . . . .
C24E C25E C26E C27E -1.1(18) . . . .
C28E C26E C27E C31E -0.6(17) . . . .
C25E C26E C27E C31E 179.9(11) . . . .
C28E C26E C27E C22E 179.2(11) . . . .
C25E C26E C27E C22E -0.3(17) . . . .
C21E C22E C27E C31E -179.8(10) . . . .
C23E C22E C27E C31E -0.5(15) . . . .
C21E C22E C27E C26E 0.4(15) . . . .
C23E C22E C27E C26E 179.7(10) . . . .
C27E C26E C28E C29E 1(2) . . . .
C25E C26E C28E C29E -179.6(13) . . . .
C26E C28E C29E C30E 0(2) . . . .
C28E C29E C30E C31E -2(2) . . . .
C29E C30E C31E C27E 2(2) . . . .
C29E C30E C31E C32E -179.5(12) . . . .
C26E C27E C31E C30E -1.1(17) . . . .
C22E C27E C31E C30E 179.2(11) . . . .
C26E C27E C31E C32E -179.2(11) . . . .
C22E C27E C31E C32E 1.0(16) . . . .
C30E C31E C32E C33E -179.5(12) . . . .
C27E C31E C32E C33E -1.4(17) . . . .
C31E C32E C33E C23E 1.2(17) . . . .
C18E C23E C33E C32E -179.8(10) . . . .
C22E C23E C33E C32E -0.6(15) . . . .
C6F C1F C2F C3F 0.3(13) . . . .
S1F C1F C2F C3F 180.0(6) . . . .
C1F C2F C3F C4F -0.2(13) . . . .
C2F C3F C4F C5F -0.1(13) . . . .
C3F C4F C5F C6F 0.4(14) . . . .
C2F C1F C6F C5F -0.1(14) . . . .
S1F C1F C6F C5F -179.7(7) . . . .
C4F C5F C6F C1F -0.3(15) . . . .
S1F C7F C8F C9F -173.9(6) . . . .
S1F C7F C8F C15F 60.5(8) . . . .
C15F C8F C9F C14F -125.9(9) . . . .
C7F C8F C9F C14F 109.5(9) . . . .
C15F C8F C9F C10F 56.3(12) . . . .
C7F C8F C9F C10F -68.4(10) . . . .
C14F C9F C10F C11F 1.3(14) . . . .
C8F C9F C10F C11F 179.2(8) . . . .
C9F C10F C11F C12F -1.2(15) . . . .
C10F C11F C12F C13F 0.0(15) . . . .
C11F C12F C13F C14F 1.0(16) . . . .
C10F C9F C14F C13F -0.2(14) . . . .
C8F C9F C14F C13F -178.2(9) . . . .
C12F C13F C14F C9F -0.9(16) . . . .
C9F C8F C15F C16F 50.9(11) . . . .
C7F C8F C15F C16F 173.1(8) . . . .
C8F C15F C16F O1F 177.1(8) . . . .
O2F C17F C18F C19F 174.6(14) . . . .
O1F C17F C18F C19F -3.8(13) . . . .
O2F C17F C18F C23F -6.1(19) . . . .
O1F C17F C18F C23F 175.4(9) . . . .
C23F C18F C19F C20F -0.5(14) . . . .
C17F C18F C19F C20F 178.8(9) . . . .
C18F C19F C20F C21F -3.1(14) . . . .
C19F C20F C21F C22F 4.3(14) . . . .
C19F C20F C21F C24F -175.9(10) . . . .
C20F C21F C22F C23F -1.8(13) . . . .
C24F C21F C22F C23F 178.4(9) . . . .
C20F C21F C22F C27F 179.5(9) . . . .
C24F C21F C22F C27F -0.3(14) . . . .
C21F C22F C23F C18F -1.7(13) . . . .
C27F C22F C23F C18F 177.0(9) . . . .
C21F C22F C23F C33F 178.3(9) . . . .
C27F C22F C23F C33F -3.0(13) . . . .
C19F C18F C23F C22F 2.9(14) . . . .
C17F C18F C23F C22F -176.4(9) . . . .
C19F C18F C23F C33F -177.2(9) . . . .
C17F C18F C23F C33F 3.6(15) . . . .
C20F C21F C24F C25F 179.9(10) . . . .
C22F C21F C24F C25F -0.3(16) . . . .
C21F C24F C25F C26F 0.2(17) . . . .
C24F C25F C26F C27F 0.5(17) . . . .
C24F C25F C26F C28F -179.6(10) . . . .
C25F C26F C27F C31F 178.9(10) . . . .
C28F C26F C27F C31F -1.0(15) . . . .
C25F C26F C27F C22F -1.0(15) . . . .
C28F C26F C27F C22F 179.1(9) . . . .
C21F C22F C27F C26F 0.9(13) . . . .
C23F C22F C27F C26F -177.8(9) . . . .
C21F C22F C27F C31F -179.0(9) . . . .
C23F C22F C27F C31F 2.3(13) . . . .
C27F C26F C28F C29F -0.7(16) . . . .
C25F C26F C28F C29F 179.4(11) . . . .
C26F C28F C29F C30F 1.7(17) . . . .
C28F C29F C30F C31F -0.9(17) . . . .
C29F C30F C31F C32F -179.0(10) . . . .
C29F C30F C31F C27F -0.9(15) . . . .
C26F C27F C31F C32F -180.0(10) . . . .
C22F C27F C31F C32F 0.0(14) . . . .
C26F C27F C31F C30F 1.8(14) . . . .
C22F C27F C31F C30F -178.3(9) . . . .
C30F C31F C32F C33F 176.6(10) . . . .
C27F C31F C32F C33F -1.6(15) . . . .
C31F C32F C33F C23F 0.9(15) . . . .
C22F C23F C33F C32F 1.4(14) . . . .
C18F C23F C33F C32F -178.5(9) . . . .
C6G C1G C2G C3G 1.3(15) . . . .
S1G C1G C2G C3G 178.8(7) . . . .
C1G C2G C3G C4G -0.6(14) . . . .
C2G C3G C4G C5G 0.8(14) . . . .
C3G C4G C5G C6G -1.8(14) . . . .
C4G C5G C6G C1G 2.6(14) . . . .
C2G C1G C6G C5G -2.3(15) . . . .
S1G C1G C6G C5G -179.9(7) . . . .
S1G C7G C8G C9G -172.5(6) . . . .
S1G C7G C8G C15G 62.9(9) . . . .
C7G C8G C9G C14G 109.9(9) . . . .
C15G C8G C9G C14G -125.5(8) . . . .
C7G C8G C9G C10G -69.3(10) . . . .
C15G C8G C9G C10G 55.3(10) . . . .
C14G C9G C10G C11G 0.3(12) . . . .
C8G C9G C10G C11G 179.5(7) . . . .
C9G C10G C11G C12G -1.8(13) . . . .
C10G C11G C12G C13G 1.2(14) . . . .
C11G C12G C13G C14G 0.9(13) . . . .
C10G C9G C14G C13G 1.8(13) . . . .
C8G C9G C14G C13G -177.4(8) . . . .
C12G C13G C14G C9G -2.5(14) . . . .
C9G C8G C15G C16G 49.4(11) . . . .
C7G C8G C15G C16G 171.1(8) . . . .
C8G C15G C16G O1G 179.5(8) . . . .
O2G C17G C18G C19G 170.8(13) . . . .
O1G C17G C18G C19G -4.9(13) . . . .
O2G C17G C18G C23G -4.9(18) . . . .
O1G C17G C18G C23G 179.4(9) . . . .
C23G C18G C19G C20G -5.0(15) . . . .
C17G C18G C19G C20G 179.2(10) . . . .
C18G C19G C20G C21G 4.2(16) . . . .
C19G C20G C21G C22G -1.7(15) . . . .
C19G C20G C21G C24G 179.3(10) . . . .
C20G C21G C22G C27G 177.0(9) . . . .
C24G C21G C22G C27G -4.1(13) . . . .
C20G C21G C22G C23G 0.1(13) . . . .
C24G C21G C22G C23G 179.1(9) . . . .
C19G C18G C23G C22G 3.3(14) . . . .
C17G C18G C23G C22G 178.9(9) . . . .
C19G C18G C23G C33G -175.8(9) . . . .
C17G C18G C23G C33G -0.2(15) . . . .
C21G C22G C23G C18G -0.9(13) . . . .
C27G C22G C23G C18G -177.7(8) . . . .
C21G C22G C23G C33G 178.2(8) . . . .
C27G C22G C23G C33G 1.4(12) . . . .
C20G C21G C24G C25G -178.0(10) . . . .
C22G C21G C24G C25G 3.0(15) . . . .
C21G C24G C25G C26G -0.3(17) . . . .
C24G C25G C26G C28G 178.3(10) . . . .
C24G C25G C26G C27G -1.5(16) . . . .
C21G C22G C27G C31G -177.1(9) . . . .
C23G C22G C27G C31G -0.3(13) . . . .
C21G C22G C27G C26G 2.3(13) . . . .
C23G C22G C27G C26G 179.2(8) . . . .
C28G C26G C27G C31G 0.1(13) . . . .
C25G C26G C27G C31G 179.9(9) . . . .
C28G C26G C27G C22G -179.4(8) . . . .
C25G C26G C27G C22G 0.4(14) . . . .
C25G C26G C28G C29G -177.9(10) . . . .
C27G C26G C28G C29G 1.9(14) . . . .
C26G C28G C29G C30G -2.5(15) . . . .
C28G C29G C30G C31G 1.2(15) . . . .
C29G C30G C31G C27G 0.8(14) . . . .
C29G C30G C31G C32G 179.3(9) . . . .
C22G C27G C31G C30G 178.0(9) . . . .
C26G C27G C31G C30G -1.5(13) . . . .
C22G C27G C31G C32G -0.5(13) . . . .
C26G C27G C31G C32G -180.0(9) . . . .
C30G C31G C32G C33G -178.4(9) . . . .
C27G C31G C32G C33G 0.1(14) . . . .
C31G C32G C33G C23G 1.0(15) . . . .
C18G C23G C33G C32G 177.3(9) . . . .
C22G C23G C33G C32G -1.8(13) . . . .
C6H C1H C2H C3H 0.8(15) . . . .
S1H C1H C2H C3H 179.4(8) . . . .
C1H C2H C3H C4H -1.4(15) . . . .
C2H C3H C4H C5H 0.5(15) . . . .
C3H C4H C5H C6H 1.0(14) . . . .
C4H C5H C6H C1H -1.6(14) . . . .
C2H C1H C6H C5H 0.7(14) . . . .
S1H C1H C6H C5H -178.0(7) . . . .
S1H C7H C8H C9H -175.1(6) . . . .
S1H C7H C8H C15H 58.5(8) . . . .
C15H C8H C9H C10H 59.2(11) . . . .
C7H C8H C9H C10H -66.7(10) . . . .
C15H C8H C9H C14H -121.8(9) . . . .
C7H C8H C9H C14H 112.3(9) . . . .
C14H C9H C10H C11H 1.2(13) . . . .
C8H C9H C10H C11H -179.8(8) . . . .
C9H C10H C11H C12H -3.5(14) . . . .
C10H C11H C12H C13H 3.2(14) . . . .
C11H C12H C13H C14H -0.7(14) . . . .
C10H C9H C14H C13H 1.3(14) . . . .
C8H C9H C14H C13H -177.7(8) . . . .
C12H C13H C14H C9H -1.5(14) . . . .
C9H C8H C15H C16H 48.3(11) . . . .
C7H C8H C15H C16H 171.5(8) . . . .
C8H C15H C16H O1H 178.9(7) . . . .
O2H C17H C18H C19H -173.4(10) . . . .
O1H C17H C18H C19H 2.3(11) . . . .
O2H C17H C18H C23H 9.9(14) . . . .
O1H C17H C18H C23H -174.5(7) . . . .
C23H C18H C19H C20H -1.6(13) . . . .
C17H C18H C19H C20H -178.4(8) . . . .
C18H C19H C20H C21H 0.0(14) . . . .
C19H C20H C21H C22H 2.7(13) . . . .
C19H C20H C21H C24H -178.4(9) . . . .
C20H C21H C22H C23H -3.8(13) . . . .
C24H C21H C22H C23H 177.2(9) . . . .
C20H C21H C22H C27H 177.1(8) . . . .
C24H C21H C22H C27H -1.9(13) . . . .
C21H C22H C23H C18H 2.3(12) . . . .
C27H C22H C23H C18H -178.7(8) . . . .
C21H C22H C23H C33H -179.9(8) . . . .
C27H C22H C23H C33H -0.8(12) . . . .
C19H C18H C23H C22H 0.5(12) . . . .
C17H C18H C23H C22H 177.2(8) . . . .
C19H C18H C23H C33H -177.3(8) . . . .
C17H C18H C23H C33H -0.5(13) . . . .
C20H C21H C24H C25H -177.3(9) . . . .
C22H C21H C24H C25H 1.6(15) . . . .
C21H C24H C25H C26H 0.6(16) . . . .
C24H C25H C26H C28H 177.0(10) . . . .
C24H C25H C26H C27H -2.4(16) . . . .
C28H C26H C27H C31H 1.0(13) . . . .
C25H C26H C27H C31H -179.6(9) . . . .
C28H C26H C27H C22H -177.3(8) . . . .
C25H C26H C27H C22H 2.1(13) . . . .
C21H C22H C27H C31H -178.3(8) . . . .
C23H C22H C27H C31H 2.6(12) . . . .
C21H C22H C27H C26H 0.0(12) . . . .
C23H C22H C27H C26H -179.1(8) . . . .
C27H C26H C28H C29H -0.7(14) . . . .
C25H C26H C28H C29H 179.9(10) . . . .
C26H C28H C29H C30H 0.8(14) . . . .
C28H C29H C30H C31H -1.2(14) . . . .
C29H C30H C31H C32H -178.4(9) . . . .
C29H C30H C31H C27H 1.5(13) . . . .
C26H C27H C31H C30H -1.4(12) . . . .
C22H C27H C31H C30H 176.9(8) . . . .
C26H C27H C31H C32H 178.5(8) . . . .
C22H C27H C31H C32H -3.2(12) . . . .
C30H C31H C32H C33H -178.2(9) . . . .
C27H C31H C32H C33H 1.9(13) . . . .
C31H C32H C33H C23H -0.1(14) . . . .
C22H C23H C33H C32H -0.5(13) . . . .
C18H C23H C33H C32H 177.3(8) . . . .
O2A C17A O1A C16A -3.6(12) . . . .
C18A C17A O1A C16A 178.4(7) . . . .
C15A C16A O1A C17A 159.6(7) . . . .
O2B C18B O1B C16B -1.2(12) . . . .
C17B C18B O1B C16B 177.6(7) . . . .
C15B C16B O1B C18B 159.0(7) . . . .
O2C C17C O1C C16C -1.5(14) . . . .
C18C C17C O1C C16C -178.0(8) . . . .
C15C C16C O1C C17C 150.3(8) . . . .
O2D C17D O1D C16D 5.6(16) . . . .
C18D C17D O1D C16D -179.9(9) . . . .
C15D C16D O1D C17D 159.3(9) . . . .
O2E C17E O1E C16E 4.2(16) . . . .
C18E C17E O1E C16E -179.1(8) . . . .
C15E C16E O1E C17E 153.6(9) . . . .
O2F C17F O1F C16F 3.4(17) . . . .
C18F C17F O1F C16F -178.0(8) . . . .
C15F C16F O1F C17F 152.6(8) . . . .
O2G C17G O1G C16G 2.8(16) . . . .
C18G C17G O1G C16G 178.7(8) . . . .
C15G C16G O1G C17G 158.9(9) . . . .
O2H C17H O1H C16H -4.4(13) . . . .
C18H C17H O1H C16H 179.6(7) . . . .
C15H C16H O1H C17H 156.4(7) . . . .
C6A C1A S1A C7A 20.0(9) . . . .
C2A C1A S1A C7A -162.2(7) . . . .
C8A C7A S1A C1A 156.1(6) . . . .
C6B C1B S1B C7B -160.8(7) . . . .
C2B C1B S1B C7B 22.1(9) . . . .
C8B C7B S1B C1B 154.4(6) . . . .
C2C C1C S1C C7C 20.0(8) . . . .
C6C C1C S1C C7C -160.8(7) . . . .
C8C C7C S1C C1C 154.8(6) . . . .
C6D C1D S1D C7D 13.3(9) . . . .
C2D C1D S1D C7D -164.0(7) . . . .
C8D C7D S1D C1D 165.3(6) . . . .
C6E C1E S1E C7E 16.9(9) . . . .
C2E C1E S1E C7E -164.3(7) . . . .
C8E C7E S1E C1E 161.2(6) . . . .
C6F C1F S1F C7F 17.5(9) . . . .
C2F C1F S1F C7F -162.1(7) . . . .
C8F C7F S1F C1F 159.1(6) . . . .
C6G C1G S1G C7G -165.8(8) . . . .
C2G C1G S1G C7G 16.6(9) . . . .
C8G C7G S1G C1G 161.3(7) . . . .
C2H C1H S1H C7H 18.5(10) . . . .
C6H C1H S1H C7H -162.8(8) . . . .
C8H C7H S1H C1H 159.6(6) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168303067
