#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/04/2220423.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220423
loop_
_publ_author_name
'Ravindran Durai Nayagam, B.'
'Jebas, Samuel Robinson'
'Selvarathy Grace, P.'
'Schollmeyer, Dieter'
_publ_section_title
;
 Tetrakis{2,4-bis[(1-oxo-2-pyridyl)sulfanylmethyl]mesitylene} acetone
 hemisolvate 11.5-hydrate
;
_journal_coeditor_code           BT2818
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o129
_journal_page_last               o130
_journal_paper_doi               10.1107/S1600536808040233
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '4C21 H22 N2 O2 S2 , 0.5C3 H8 O2 , 11.5H2 O'
_chemical_formula_moiety
'4(C21 H22 N2 O2 S2), 0.5(C3 H8 O2), 11.5(H2 O)'
_chemical_formula_sum            'C85.5 H114 N8 O20 S8'
_chemical_formula_weight         1830.41
_chemical_name_systematic
;
Tetrakis{2,4-bis[(1-oxo-2-pyridyl)sulfanylmethyl]mesitylene} 11.5-hydrate
acetone hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.808(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1229(12)
_cell_length_b                   28.3879(19)
_cell_length_c                   17.3819(11)
_cell_measurement_reflns_used    8420
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.3
_cell_volume                     9201.1(10)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'CORINC (Dräger & Gattow, 1971)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'CCD scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            126860
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.676
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         21877
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1804
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1738P)²+12.516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.2657
_refine_ls_wR_factor_ref         0.3295
_reflns_number_gt                10750
_reflns_number_total             21877
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2818.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220423
_cod_database_fobs_code          2220423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.1828(2) 0.29079(17) 0.9645(3) 0.0290(10) Uani d . 1 . .
C C2A 0.1374(2) 0.28957(17) 0.8895(3) 0.0301(10) Uani d . 1 . .
C C3A 0.1158(3) 0.24595(18) 0.8563(3) 0.0349(11) Uani d . 1 . .
H H3A 0.0832 0.2451 0.8064 0.042 Uiso calc R 1 . .
C C4A 0.1395(3) 0.20359(19) 0.8924(3) 0.0346(11) Uani d . 1 . .
C C5A 0.1871(2) 0.20534(17) 0.9670(3) 0.0304(10) Uani d . 1 . .
C C6A 0.2091(2) 0.24863(17) 1.0029(3) 0.0294(10) Uani d . 1 . .
C C7A 0.1119(3) 0.3334(2) 0.8445(3) 0.0445(13) Uani d . 1 . .
H H7A1 0.0882 0.3252 0.7902 0.067 Uiso calc R 1 . .
H H7A2 0.1529 0.3540 0.8439 0.067 Uiso calc R 1 . .
H H7A3 0.0779 0.3498 0.8698 0.067 Uiso calc R 1 . .
C C8A 0.1143(3) 0.1578(2) 0.8523(3) 0.0451(13) Uani d . 1 . .
H H8A1 0.0815 0.1642 0.8015 0.068 Uiso calc R 1 . .
H H8A2 0.0893 0.1395 0.8858 0.068 Uiso calc R 1 . .
H H8A3 0.1557 0.1399 0.8436 0.068 Uiso calc R 1 . .
C C9A 0.2594(3) 0.25019(18) 1.0827(3) 0.0350(11) Uani d . 1 . .
H H9A1 0.2890 0.2787 1.0869 0.052 Uiso calc R 1 . .
H H9A2 0.2904 0.2223 1.0895 0.052 Uiso calc R 1 . .
H H9A3 0.2316 0.2506 1.1238 0.052 Uiso calc R 1 . .
C C10A 0.2043(3) 0.33798(17) 1.0033(3) 0.0336(11) Uani d . 1 . .
H H10A 0.2031 0.3367 1.0599 0.040 Uiso calc R 1 . .
H H10B 0.1709 0.3629 0.9777 0.040 Uiso calc R 1 . .
S S11A 0.29520(7) 0.35087(4) 0.99227(8) 0.0360(3) Uani d . 1 . .
C C12A 0.3052(3) 0.40918(18) 1.0254(3) 0.0367(11) Uani d . 1 . .
C C13A 0.2589(3) 0.4348(2) 1.0599(4) 0.0474(14) Uani d . 1 . .
H H13A 0.2173 0.4204 1.0710 0.057 Uiso calc R 1 . .
C C14A 0.2738(4) 0.4818(2) 1.0779(4) 0.0634(18) Uani d . 1 . .
H H14A 0.2428 0.4998 1.1021 0.076 Uiso calc R 1 . .
C C15A 0.3340(4) 0.5024(2) 1.0605(4) 0.0590(17) Uani d . 1 . .
H H15A 0.3434 0.5350 1.0701 0.071 Uiso calc R 1 . .
C C16A 0.3790(3) 0.4756(2) 1.0299(4) 0.0522(15) Uani d . 1 . .
H H16A 0.4212 0.4894 1.0195 0.063 Uiso calc R 1 . .
N N17A 0.3659(2) 0.42974(16) 1.0135(3) 0.0407(10) Uani d . 1 . .
O O18A 0.4105(2) 0.40370(15) 0.9827(2) 0.0485(10) Uani d . 1 . .
C C19A 0.2150(3) 0.15975(17) 1.0075(3) 0.0352(11) Uani d . 1 . .
H H19A 0.1843 0.1330 0.9840 0.042 Uiso calc R 1 . .
H H19B 0.2152 0.1614 1.0644 0.042 Uiso calc R 1 . .
S S20A 0.30564(7) 0.15232(4) 0.99311(8) 0.0375(3) Uani d . 1 . .
C C21A 0.3283(3) 0.09730(18) 1.0352(3) 0.0393(12) Uani d . 1 . .
C C22A 0.2876(4) 0.06801(19) 1.0723(3) 0.0479(14) Uani d . 1 . .
H H22A 0.2410 0.0774 1.0770 0.058 Uiso calc R 1 . .
C C23A 0.3156(4) 0.0251(2) 1.1023(4) 0.0649(19) Uani d . 1 . .
H H23A 0.2882 0.0046 1.1272 0.078 Uiso calc R 1 . .
C C24A 0.3830(5) 0.0126(3) 1.0956(5) 0.074(2) Uani d . 1 . .
H H24A 0.4026 -0.0167 1.1164 0.089 Uiso calc R 1 . .
C C25A 0.4226(4) 0.0417(2) 1.0594(4) 0.0597(17) Uani d . 1 . .
H H25A 0.4694 0.0325 1.0551 0.072 Uiso calc R 1 . .
N N26A 0.3956(3) 0.08340(16) 1.0296(3) 0.0451(11) Uani d . 1 . .
O O27A 0.4327(2) 0.11184(15) 0.9943(2) 0.0521(10) Uani d . 1 . .
C C1B 0.3794(2) 0.29181(16) 0.7636(3) 0.0279(10) Uani d . 1 . .
C C2B 0.4277(2) 0.29248(16) 0.7132(3) 0.0286(10) Uani d . 1 . .
C C3B 0.4518(2) 0.25013(17) 0.6889(3) 0.0294(10) Uani d . 1 . .
H H3B 0.4843 0.2508 0.6552 0.035 Uiso calc R 1 . .
C C4B 0.4297(2) 0.20689(16) 0.7127(3) 0.0280(10) Uani d . 1 . .
C C5B 0.3813(2) 0.20607(16) 0.7621(3) 0.0279(10) Uani d . 1 . .
C C6B 0.3555(2) 0.24828(16) 0.7871(3) 0.0283(9) Uani d . 1 . .
C C7B 0.4543(3) 0.33786(18) 0.6853(3) 0.0405(12) Uani d . 1 . .
H H7B1 0.4947 0.3497 0.7256 0.061 Uiso calc R 1 . .
H H7B2 0.4155 0.3612 0.6760 0.061 Uiso calc R 1 . .
H H7B3 0.4700 0.3323 0.6361 0.061 Uiso calc R 1 . .
C C8B 0.4584(3) 0.16213(18) 0.6839(3) 0.0398(12) Uani d . 1 . .
H H8B1 0.4935 0.1477 0.7272 0.060 Uiso calc R 1 . .
H H8B2 0.4815 0.1696 0.6404 0.060 Uiso calc R 1 . .
H H8B3 0.4188 0.1401 0.6655 0.060 Uiso calc R 1 . .
C C9B 0.3008(3) 0.24724(19) 0.8378(3) 0.0382(11) Uani d . 1 . .
H H9B1 0.2718 0.2186 0.8265 0.057 Uiso calc R 1 . .
H H9B2 0.2696 0.2749 0.8263 0.057 Uiso calc R 1 . .
H H9B3 0.3255 0.2475 0.8936 0.057 Uiso calc R 1 . .
C C10B 0.3535(3) 0.33723(17) 0.7913(3) 0.0332(11) Uani d . 1 . .
H H10C 0.3883 0.3628 0.7893 0.040 Uiso calc R 1 . .
H H10D 0.3479 0.3341 0.8463 0.040 Uiso calc R 1 . .
S S11B 0.26757(7) 0.35051(5) 0.72558(8) 0.0377(3) Uani d . 1 . .
C C12B 0.2455(3) 0.40530(18) 0.7586(3) 0.0382(12) Uani d . 1 . .
C C13B 0.2810(3) 0.43125(19) 0.8219(3) 0.0406(12) Uani d . 1 . .
H H13B 0.3242 0.4194 0.8542 0.049 Uiso calc R 1 . .
C C14B 0.2548(4) 0.4742(2) 0.8392(4) 0.0572(16) Uani d . 1 . .
H H14B 0.2797 0.4921 0.8831 0.069 Uiso calc R 1 . .
C C15B 0.1923(4) 0.4911(3) 0.7924(5) 0.075(2) Uani d . 1 . .
H H15B 0.1739 0.5208 0.8037 0.090 Uiso calc R 1 . .
C C16B 0.1566(4) 0.4652(2) 0.7299(4) 0.067(2) Uani d . 1 . .
H H16B 0.1132 0.4767 0.6978 0.080 Uiso calc R 1 . .
N N17B 0.1835(3) 0.42248(18) 0.7136(3) 0.0499(12) Uani d . 1 . .
O O18B 0.1489(2) 0.39674(17) 0.6537(3) 0.0663(13) Uani d . 1 . .
C C19B 0.3582(3) 0.15936(17) 0.7902(3) 0.0329(10) Uani d . 1 . .
H H19C 0.3529 0.1619 0.8454 0.039 Uiso calc R 1 . .
H H19D 0.3943 0.1348 0.7876 0.039 Uiso calc R 1 . .
S S20B 0.27253(7) 0.14445(5) 0.72502(8) 0.0393(3) Uani d . 1 . .
C C21B 0.2492(3) 0.09375(18) 0.7691(3) 0.0349(11) Uani d . 1 . .
C C22B 0.2879(3) 0.07029(17) 0.8353(3) 0.0350(11) Uani d . 1 . .
H H22B 0.3346 0.0810 0.8600 0.042 Uiso calc R 1 . .
C C23B 0.2592(3) 0.0317(2) 0.8653(4) 0.0482(14) Uani d . 1 . .
H H23B 0.2854 0.0158 0.9108 0.058 Uiso calc R 1 . .
C C24B 0.1902(4) 0.0163(2) 0.8272(4) 0.0574(16) Uani d . 1 . .
H H24B 0.1690 -0.0100 0.8471 0.069 Uiso calc R 1 . .
C C25B 0.1544(3) 0.0392(2) 0.7619(4) 0.0559(16) Uani d . 1 . .
H H25B 0.1081 0.0284 0.7358 0.067 Uiso calc R 1 . .
N N26B 0.1832(2) 0.07725(16) 0.7330(3) 0.0408(10) Uani d . 1 . .
O O27B 0.1471(2) 0.09961(17) 0.6701(2) 0.0553(11) Uani d . 1 . .
C C1C 0.7142(4) 0.1111(2) 0.2024(4) 0.0526(15) Uani d . 1 . .
C C2C 0.7057(4) 0.1187(3) 0.1208(4) 0.0638(18) Uani d . 1 . .
C C3C 0.7661(5) 0.1270(3) 0.0913(5) 0.081(2) Uani d . 1 . .
H H3C 0.7604 0.1319 0.0362 0.098 Uiso calc R 1 . .
C C4C 0.8339(4) 0.1285(3) 0.1386(5) 0.069(2) Uani d . 1 . .
C C5C 0.8430(4) 0.1216(2) 0.2216(5) 0.0617(18) Uani d . 1 . .
C C6C 0.7820(4) 0.1122(2) 0.2518(4) 0.0532(15) Uani d . 1 . .
C C7C 0.6323(5) 0.1158(4) 0.0647(5) 0.108(3) Uani d . 1 . .
H H7C1 0.6017 0.0940 0.0861 0.162 Uiso calc R 1 . .
H H7C2 0.6377 0.1045 0.0131 0.162 Uiso calc R 1 . .
H H7C3 0.6102 0.1472 0.0588 0.162 Uiso calc R 1 . .
C C8C 0.8968(5) 0.1391(4) 0.1023(7) 0.110(3) Uani d . 1 . .
H H8C1 0.8830 0.1340 0.0451 0.165 Uiso calc R 1 . .
H H8C2 0.9369 0.1183 0.1251 0.165 Uiso calc R 1 . .
H H8C3 0.9116 0.1720 0.1129 0.165 Uiso calc R 1 . .
C C9C 0.7924(5) 0.1012(3) 0.3397(5) 0.086(2) Uani d . 1 . .
H H9C1 0.7925 0.1306 0.3691 0.130 Uiso calc R 1 . .
H H9C2 0.8383 0.0849 0.3582 0.130 Uiso calc R 1 . .
H H9C3 0.7532 0.0810 0.3481 0.130 Uiso calc R 1 . .
C C10C 0.6482(4) 0.0999(2) 0.2332(4) 0.0593(17) Uani d . 1 . .
H H10E 0.6058 0.1163 0.2015 0.071 Uiso calc R 1 . .
H H10F 0.6549 0.1099 0.2889 0.071 Uiso calc R 1 . .
S S11C 0.63672(9) 0.03638(5) 0.22455(10) 0.0514(4) Uani d . 1 . .
C C12C 0.5644(3) 0.02772(19) 0.2683(3) 0.0424(13) Uani d . 1 . .
C C13C 0.5306(3) 0.05998(19) 0.3080(3) 0.0436(13) Uani d . 1 . .
H H13C 0.5463 0.0918 0.3125 0.052 Uiso calc R 1 . .
C C14C 0.4747(3) 0.0463(2) 0.3408(3) 0.0489(14) Uani d . 1 . .
H H14C 0.4517 0.0684 0.3680 0.059 Uiso calc R 1 . .
C C15C 0.4525(4) 0.0002(2) 0.3337(4) 0.0596(17) Uani d . 1 . .
H H15C 0.4135 -0.0098 0.3554 0.072 Uiso calc R 1 . .
C C16C 0.4867(3) -0.0316(2) 0.2951(4) 0.0544(15) Uani d . 1 . .
H H16C 0.4714 -0.0635 0.2900 0.065 Uiso calc R 1 . .
N N17C 0.5416(3) -0.01772(16) 0.2647(3) 0.0475(12) Uani d . 1 . .
O O18C 0.5769(3) -0.04903(15) 0.2304(3) 0.0674(13) Uani d . 1 . .
C C19C 0.9155(4) 0.1218(3) 0.2752(5) 0.078(2) Uani d . 1 . .
H H19E 0.9116 0.1265 0.3305 0.093 Uiso calc R 1 . .
H H19F 0.9450 0.1476 0.2606 0.093 Uiso calc R 1 . .
S S20C 0.95587(12) 0.06530(8) 0.26411(16) 0.0939(8) Uani d . 1 . .
C C21C 1.0041(4) 0.0522(3) 0.3585(6) 0.079(2) Uani d . 1 . .
C C22C 1.0160(4) 0.0793(3) 0.4268(5) 0.072(2) Uani d . 1 . .
H H22C 0.9958 0.1099 0.4251 0.086 Uiso calc R 1 . .
C C23C 1.0572(4) 0.0622(4) 0.4983(6) 0.089(3) Uani d . 1 . .
H H23C 1.0650 0.0808 0.5448 0.107 Uiso calc R 1 . .
C C24C 1.0857(5) 0.0186(5) 0.4995(9) 0.122(4) Uani d . 1 . .
H H24C 1.1123 0.0063 0.5479 0.147 Uiso calc R 1 . .
C C25C 1.0767(5) -0.0092(5) 0.4301(12) 0.143(6) Uani d . 1 . .
H H25C 1.0990 -0.0392 0.4314 0.171 Uiso calc R 1 . .
N N26C 1.0342(4) 0.0084(3) 0.3592(7) 0.105(3) Uani d . 1 . .
O O27C 1.0226(3) -0.0162(2) 0.2924(6) 0.138(3) Uani d . 1 . .
C C1D 0.8467(3) 0.2281(2) 0.8069(4) 0.0456(13) Uani d . 1 . .
C C2D 0.8497(3) 0.2383(2) 0.7284(4) 0.0502(15) Uani d . 1 . .
C C3D 0.7856(3) 0.2465(2) 0.6742(4) 0.0564(16) Uani d . 1 . .
H H3D 0.7873 0.2542 0.6214 0.068 Uiso calc R 1 . .
C C4D 0.7188(3) 0.2440(2) 0.6941(4) 0.0517(15) Uani d . 1 . .
C C5D 0.7166(3) 0.2327(2) 0.7725(4) 0.0447(13) Uani d . 1 . .
C C6D 0.7806(3) 0.22585(19) 0.8290(4) 0.0439(13) Uani d . 1 . .
C C7D 0.9192(4) 0.2394(3) 0.7015(5) 0.070(2) Uani d . 1 . .
H H7D1 0.9093 0.2446 0.6444 0.105 Uiso calc R 1 . .
H H7D2 0.9443 0.2094 0.7142 0.105 Uiso calc R 1 . .
H H7D3 0.9492 0.2651 0.7285 0.105 Uiso calc R 1 . .
C C8D 0.6514(4) 0.2517(3) 0.6306(4) 0.075(2) Uani d . 1 . .
H H8D1 0.6645 0.2629 0.5823 0.112 Uiso calc R 1 . .
H H8D2 0.6211 0.2753 0.6486 0.112 Uiso calc R 1 . .
H H8D3 0.6250 0.2220 0.6198 0.112 Uiso calc R 1 . .
C C9D 0.7774(4) 0.2164(3) 0.9135(4) 0.0593(17) Uani d . 1 . .
H H9D1 0.7398 0.2359 0.9276 0.089 Uiso calc R 1 . .
H H9D2 0.8238 0.2243 0.9482 0.089 Uiso calc R 1 . .
H H9D3 0.7667 0.1831 0.9197 0.089 Uiso calc R 1 . .
C C10D 0.9152(3) 0.2189(2) 0.8675(4) 0.0554(16) Uani d . 1 . .
H H10G 0.9526 0.2065 0.8416 0.066 Uiso calc R 1 . .
H H10H 0.9067 0.1953 0.9064 0.066 Uiso calc R 1 . .
S S11D 0.94381(9) 0.27323(6) 0.91574(11) 0.0601(5) Uani d . 1 . .
C C12D 1.0052(3) 0.2542(3) 1.0004(4) 0.0633(19) Uani d . 1 . .
C C13D 1.0248(3) 0.2096(3) 1.0250(4) 0.066(2) Uani d . 1 . .
H H13D 1.0057 0.1834 0.9932 0.079 Uiso calc R 1 . .
C C14D 1.0731(4) 0.2025(4) 1.0972(5) 0.079(3) Uani d . 1 . .
H H14D 1.0852 0.1713 1.1153 0.095 Uiso calc R 1 . .
C C15D 1.1029(4) 0.2398(5) 1.1420(5) 0.105(4) Uani d . 1 . .
H H15D 1.1373 0.2349 1.1899 0.126 Uiso calc R 1 . .
C C16D 1.0824(4) 0.2844(5) 1.1168(5) 0.094(3) Uani d . 1 . .
H H16D 1.1012 0.3108 1.1482 0.113 Uiso calc R 1 . .
N N17D 1.0347(3) 0.2908(3) 1.0462(4) 0.080(2) Uani d . 1 . .
O O18D 1.0153(4) 0.3326(3) 1.0222(4) 0.109(2) Uani d . 1 . .
C C19D 0.6460(3) 0.2274(2) 0.7959(4) 0.0474(14) Uani d . 1 . .
H H19G 0.6500 0.2033 0.8378 0.057 Uiso calc R 1 . .
H H19H 0.6087 0.2171 0.7499 0.057 Uiso calc R 1 . .
S S20D 0.62144(8) 0.28440(5) 0.83182(9) 0.0477(4) Uani d . 1 . .
C C21D 0.5598(3) 0.2675(2) 0.8869(3) 0.0410(12) Uani d . 1 . .
C C22D 0.5383(3) 0.2225(2) 0.9038(3) 0.0429(13) Uani d . 1 . .
H H22D 0.5573 0.1957 0.8826 0.051 Uiso calc R 1 . .
C C23D 0.4897(3) 0.2165(2) 0.9509(3) 0.0482(14) Uani d . 1 . .
H H23D 0.4754 0.1858 0.9630 0.058 Uiso calc R 1 . .
C C24D 0.4624(3) 0.2559(2) 0.9801(3) 0.0478(14) Uani d . 1 . .
H H24D 0.4293 0.2522 1.0131 0.057 Uiso calc R 1 . .
C C25D 0.4823(3) 0.3002(2) 0.9625(3) 0.0477(14) Uani d . 1 . .
H H25D 0.4619 0.3271 0.9816 0.057 Uiso calc R 1 . .
N N26D 0.5311(2) 0.30539(16) 0.9175(3) 0.0435(11) Uani d . 1 . .
O O27D 0.5517(3) 0.34769(15) 0.9017(3) 0.0615(12) Uani d . 1 . .
O O1W 0.5593(3) 0.08658(18) 0.5339(3) 0.0748(14) Uani d U 1 . .
H H1W 0.5149 0.0851 0.5153 0.112 Uiso d R 1 . .
H H2W 0.5674 0.1045 0.5733 0.112 Uiso d R 1 . .
O O2W 0.5159(3) 0.0854(2) 0.8926(4) 0.1020(19) Uani d U 1 . .
H H2WA 0.5242 0.1094 0.8677 0.153 Uiso d R 1 . .
H H2WB 0.4835 0.0693 0.8639 0.153 Uiso d R 1 . .
O O3W 0.6392(4) 0.1123(3) 0.6854(5) 0.130(3) Uani d U 1 . .
H H3WA 0.6650 0.0895 0.6834 0.195 Uiso d R 1 . .
H H3WB 0.6369 0.1131 0.7337 0.195 Uiso d R 1 . .
O O4W 0.6339(5) 0.1156(3) 0.8479(5) 0.149(3) Uani d U 1 . .
H H4WA 0.6634 0.0934 0.8588 0.224 Uiso d R 1 . .
H H4WB 0.5926 0.1046 0.8308 0.224 Uiso d R 1 . .
O O5W 0.9258(6) 0.0976(4) 0.7553(7) 0.200(4) Uani d U 1 . .
H H5WA 0.9527 0.0740 0.7657 0.300 Uiso d R 1 . .
H H5WB 0.9132 0.1065 0.7963 0.300 Uiso d R 1 . .
O O6W 0.7882(6) 0.1220(4) 0.7263(7) 0.193(4) Uani d U 1 . .
H H6WA 0.7757 0.1076 0.6832 0.289 Uiso d R 1 . .
H H6WB 0.8252 0.1093 0.7536 0.289 Uiso d R 1 . .
O O7W 0.9543(6) 0.1005(4) 0.9214(7) 0.205(5) Uani d U 1 . .
H H7WA 0.9914 0.0874 0.9133 0.307 Uiso d R 1 . .
H H7WB 0.9187 0.0924 0.8861 0.307 Uiso d R 1 . .
O O8W 1.0027(8) 0.3781(5) 1.1626(9) 0.265(7) Uani d U 1 . .
H H8WA 0.9882 0.3636 1.1199 0.397 Uiso d R 1 . .
H H8WB 1.0465 0.3847 1.1653 0.397 Uiso d R 1 . .
O O9W 0.7761(8) 0.0842(5) 0.8857(9) 0.261(7) Uani d U 1 . .
H H9WA 0.7846 0.0757 0.8424 0.391 Uiso d R 1 . .
H H9WB 0.8147 0.0916 0.9170 0.391 Uiso d R 1 . .
O O10W 1.0676(9) 0.4403(6) 0.5238(10) 0.288(7) Uani d U 1 . .
H H10W 1.0605 0.4680 0.5372 0.431 Uiso d R 1 . .
H H10X 1.0298 0.4246 0.5196 0.431 Uiso d R 1 . .
O O11W 0.8815(12) 0.0344(8) 0.9965(15) 0.400(12) Uani d U 1 . .
H H11W 0.8674 0.0158 1.0275 0.600 Uiso d R 1 . .
H H11Y 0.8516 0.0347 0.9530 0.600 Uiso d R 1 . .
C C1L 0.7927(8) 0.3770(7) 1.0364(12) 0.099(6) Uani d PDU 0.50 A 1
O O2L 0.7923(10) 0.4213(7) 1.0331(12) 0.162(7) Uani d PU 0.50 A 1
C C3L 0.7200(9) 0.3567(8) 1.0329(14) 0.112(7) Uani d PDU 0.50 A 1
H H3L1 0.7083 0.3534 1.0848 0.167 Uiso d PR 0.50 A 1
H H3L2 0.7161 0.3259 1.0068 0.167 Uiso d PR 0.50 A 1
H H3L3 0.6865 0.3788 1.0007 0.167 Uiso d PR 0.50 A 1
C C4L 0.8648(11) 0.3539(9) 1.0470(17) 0.151(10) Uani d PDU 0.50 A 1
H H4L1 0.8814 0.3583 0.9980 0.227 Uiso d PR 0.50 A 1
H H4L2 0.8607 0.3202 1.0570 0.227 Uiso d PR 0.50 A 1
H H4L3 0.8992 0.3683 1.0910 0.227 Uiso d PR 0.50 A 1
O O12W 0.6717(13) 0.3857(8) 0.9632(14) 0.203(9) Uani d PU 0.50 B 2
H H12W 0.6333 0.3791 0.9309 0.305 Uiso d PR 0.50 B 2
H H12X 0.6820 0.3639 0.9964 0.305 Uiso d PR 0.50 B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C6A . . 120.3(4) ?
C2A C1A C10A . . 119.3(4) ?
C6A C1A C10A . . 120.4(4) ?
C3A C2A C1A . . 118.4(4) ?
C3A C2A C7A . . 119.5(5) ?
C1A C2A C7A . . 122.1(5) ?
C4A C3A C2A . . 123.3(5) ?
C4A C3A H3A . . 118.4 ?
C2A C3A H3A . . 118.4 ?
C3A C4A C5A . . 117.7(5) ?
C3A C4A C8A . . 120.2(5) ?
C5A C4A C8A . . 122.1(5) ?
C6A C5A C4A . . 120.6(4) ?
C6A C5A C19A . . 120.2(4) ?
C4A C5A C19A . . 119.1(4) ?
C5A C6A C1A . . 119.6(4) ?
C5A C6A C9A . . 120.3(4) ?
C1A C6A C9A . . 120.1(4) ?
C2A C7A H7A1 . . 109.5 ?
C2A C7A H7A2 . . 109.5 ?
H7A1 C7A H7A2 . . 109.5 ?
C2A C7A H7A3 . . 109.5 ?
H7A1 C7A H7A3 . . 109.5 ?
H7A2 C7A H7A3 . . 109.5 ?
C4A C8A H8A1 . . 109.5 ?
C4A C8A H8A2 . . 109.5 ?
H8A1 C8A H8A2 . . 109.5 ?
C4A C8A H8A3 . . 109.5 ?
H8A1 C8A H8A3 . . 109.5 ?
H8A2 C8A H8A3 . . 109.5 ?
C6A C9A H9A1 . . 109.5 ?
C6A C9A H9A2 . . 109.5 ?
H9A1 C9A H9A2 . . 109.5 ?
C6A C9A H9A3 . . 109.5 ?
H9A1 C9A H9A3 . . 109.5 ?
H9A2 C9A H9A3 . . 109.5 ?
C1A C10A S11A . . 107.5(3) ?
C1A C10A H10A . . 110.2 ?
S11A C10A H10A . . 110.2 ?
C1A C10A H10B . . 110.2 ?
S11A C10A H10B . . 110.2 ?
H10A C10A H10B . . 108.5 ?
C12A S11A C10A . . 101.1(2) ?
N17A C12A C13A . . 119.5(5) ?
N17A C12A S11A . . 113.1(4) ?
C13A C12A S11A . . 127.4(4) ?
C12A C13A C14A . . 119.0(6) ?
C12A C13A H13A . . 120.5 ?
C14A C13A H13A . . 120.5 ?
C15A C14A C13A . . 119.9(6) ?
C15A C14A H14A . . 120.1 ?
C13A C14A H14A . . 120.1 ?
C16A C15A C14A . . 118.9(6) ?
C16A C15A H15A . . 120.6 ?
C14A C15A H15A . . 120.6 ?
N17A C16A C15A . . 121.9(6) ?
N17A C16A H16A . . 119.1 ?
C15A C16A H16A . . 119.1 ?
O18A N17A C16A . . 121.3(5) ?
O18A N17A C12A . . 118.0(4) ?
C16A N17A C12A . . 120.7(5) ?
C5A C19A S20A . . 106.5(3) ?
C5A C19A H19A . . 110.4 ?
S20A C19A H19A . . 110.4 ?
C5A C19A H19B . . 110.4 ?
S20A C19A H19B . . 110.4 ?
H19A C19A H19B . . 108.6 ?
C21A S20A C19A . . 101.7(3) ?
N26A C21A C22A . . 119.5(5) ?
N26A C21A S20A . . 112.3(4) ?
C22A C21A S20A . . 128.2(4) ?
C23A C22A C21A . . 119.4(6) ?
C23A C22A H22A . . 120.3 ?
C21A C22A H22A . . 120.3 ?
C24A C23A C22A . . 119.4(7) ?
C24A C23A H23A . . 120.3 ?
C22A C23A H23A . . 120.3 ?
C25A C24A C23A . . 120.7(6) ?
C25A C24A H24A . . 119.6 ?
C23A C24A H24A . . 119.6 ?
N26A C25A C24A . . 120.3(6) ?
N26A C25A H25A . . 119.8 ?
C24A C25A H25A . . 119.8 ?
O27A N26A C25A . . 121.3(5) ?
O27A N26A C21A . . 118.0(4) ?
C25A N26A C21A . . 120.7(6) ?
C2B C1B C6B . . 119.5(4) ?
C2B C1B C10B . . 119.8(4) ?
C6B C1B C10B . . 120.7(4) ?
C3B C2B C1B . . 119.1(4) ?
C3B C2B C7B . . 119.0(4) ?
C1B C2B C7B . . 121.9(4) ?
C2B C3B C4B . . 122.1(4) ?
C2B C3B H3B . . 118.7 ?
C4B C3B H3B . . 118.7 ?
C3B C4B C5B . . 119.0(4) ?
C3B C4B C8B . . 119.1(4) ?
C5B C4B C8B . . 121.9(4) ?
C4B C5B C6B . . 120.2(4) ?
C4B C5B C19B . . 119.6(4) ?
C6B C5B C19B . . 120.2(4) ?
C5B C6B C1B . . 120.1(4) ?
C5B C6B C9B . . 120.1(4) ?
C1B C6B C9B . . 119.8(4) ?
C2B C7B H7B1 . . 109.5 ?
C2B C7B H7B2 . . 109.5 ?
H7B1 C7B H7B2 . . 109.5 ?
C2B C7B H7B3 . . 109.5 ?
H7B1 C7B H7B3 . . 109.5 ?
H7B2 C7B H7B3 . . 109.5 ?
C4B C8B H8B1 . . 109.5 ?
C4B C8B H8B2 . . 109.5 ?
H8B1 C8B H8B2 . . 109.5 ?
C4B C8B H8B3 . . 109.5 ?
H8B1 C8B H8B3 . . 109.5 ?
H8B2 C8B H8B3 . . 109.5 ?
C6B C9B H9B1 . . 109.5 ?
C6B C9B H9B2 . . 109.5 ?
H9B1 C9B H9B2 . . 109.5 ?
C6B C9B H9B3 . . 109.5 ?
H9B1 C9B H9B3 . . 109.5 ?
H9B2 C9B H9B3 . . 109.5 ?
C1B C10B S11B . . 107.1(3) ?
C1B C10B H10C . . 110.3 ?
S11B C10B H10C . . 110.3 ?
C1B C10B H10D . . 110.3 ?
S11B C10B H10D . . 110.3 ?
H10C C10B H10D . . 108.6 ?
C12B S11B C10B . . 103.3(2) ?
N17B C12B C13B . . 118.9(5) ?
N17B C12B S11B . . 112.1(4) ?
C13B C12B S11B . . 129.0(4) ?
C12B C13B C14B . . 120.7(5) ?
C12B C13B H13B . . 119.6 ?
C14B C13B H13B . . 119.6 ?
C15B C14B C13B . . 119.3(6) ?
C15B C14B H14B . . 120.3 ?
C13B C14B H14B . . 120.3 ?
C16B C15B C14B . . 120.1(6) ?
C16B C15B H15B . . 120.0 ?
C14B C15B H15B . . 120.0 ?
C15B C16B N17B . . 119.8(6) ?
C15B C16B H16B . . 120.1 ?
N17B C16B H16B . . 120.1 ?
O18B N17B C12B . . 118.4(4) ?
O18B N17B C16B . . 120.4(5) ?
C12B N17B C16B . . 121.2(5) ?
C5B C19B S20B . . 106.8(3) ?
C5B C19B H19C . . 110.4 ?
S20B C19B H19C . . 110.4 ?
C5B C19B H19D . . 110.4 ?
S20B C19B H19D . . 110.4 ?
H19C C19B H19D . . 108.6 ?
C21B S20B C19B . . 101.7(2) ?
N26B C21B C22B . . 119.0(5) ?
N26B C21B S20B . . 112.6(4) ?
C22B C21B S20B . . 128.3(4) ?
C23B C22B C21B . . 120.6(5) ?
C23B C22B H22B . . 119.7 ?
C21B C22B H22B . . 119.7 ?
C22B C23B C24B . . 118.7(6) ?
C22B C23B H23B . . 120.7 ?
C24B C23B H23B . . 120.7 ?
C25B C24B C23B . . 119.4(6) ?
C25B C24B H24B . . 120.3 ?
C23B C24B H24B . . 120.3 ?
C24B C25B N26B . . 121.3(5) ?
C24B C25B H25B . . 119.3 ?
N26B C25B H25B . . 119.3 ?
O27B N26B C25B . . 120.5(5) ?
O27B N26B C21B . . 118.6(4) ?
C25B N26B C21B . . 120.9(5) ?
C6C C1C C2C . . 120.3(6) ?
C6C C1C C10C . . 121.6(6) ?
C2C C1C C10C . . 118.0(6) ?
C3C C2C C1C . . 118.7(7) ?
C3C C2C C7C . . 119.8(7) ?
C1C C2C C7C . . 121.5(7) ?
C4C C3C C2C . . 122.5(7) ?
C4C C3C H3C . . 118.7 ?
C2C C3C H3C . . 118.7 ?
C3C C4C C5C . . 119.2(7) ?
C3C C4C C8C . . 119.3(8) ?
C5C C4C C8C . . 121.4(8) ?
C6C C5C C4C . . 118.6(6) ?
C6C C5C C19C . . 120.1(7) ?
C4C C5C C19C . . 121.2(7) ?
C1C C6C C5C . . 120.7(6) ?
C1C C6C C9C . . 120.8(6) ?
C5C C6C C9C . . 118.4(6) ?
C2C C7C H7C1 . . 109.5 ?
C2C C7C H7C2 . . 109.5 ?
H7C1 C7C H7C2 . . 109.5 ?
C2C C7C H7C3 . . 109.5 ?
H7C1 C7C H7C3 . . 109.5 ?
H7C2 C7C H7C3 . . 109.5 ?
C4C C8C H8C1 . . 109.5 ?
C4C C8C H8C2 . . 109.5 ?
H8C1 C8C H8C2 . . 109.5 ?
C4C C8C H8C3 . . 109.5 ?
H8C1 C8C H8C3 . . 109.5 ?
H8C2 C8C H8C3 . . 109.5 ?
C6C C9C H9C1 . . 109.5 ?
C6C C9C H9C2 . . 109.5 ?
H9C1 C9C H9C2 . . 109.5 ?
C6C C9C H9C3 . . 109.5 ?
H9C1 C9C H9C3 . . 109.5 ?
H9C2 C9C H9C3 . . 109.5 ?
C1C C10C S11C . . 105.9(4) ?
C1C C10C H10E . . 110.6 ?
S11C C10C H10E . . 110.6 ?
C1C C10C H10F . . 110.6 ?
S11C C10C H10F . . 110.6 ?
H10E C10C H10F . . 108.7 ?
C12C S11C C10C . . 101.4(3) ?
N17C C12C C13C . . 118.0(5) ?
N17C C12C S11C . . 113.1(4) ?
C13C C12C S11C . . 128.8(5) ?
C14C C13C C12C . . 120.6(5) ?
C14C C13C H13C . . 119.7 ?
C12C C13C H13C . . 119.7 ?
C15C C14C C13C . . 119.1(5) ?
C15C C14C H14C . . 120.5 ?
C13C C14C H14C . . 120.5 ?
C14C C15C C16C . . 119.9(6) ?
C14C C15C H15C . . 120.0 ?
C16C C15C H15C . . 120.0 ?
N17C C16C C15C . . 120.0(6) ?
N17C C16C H16C . . 120.0 ?
C15C C16C H16C . . 120.0 ?
O18C N17C C16C . . 120.0(5) ?
O18C N17C C12C . . 117.7(5) ?
C16C N17C C12C . . 122.4(5) ?
C5C C19C S20C . . 106.9(5) ?
C5C C19C H19E . . 110.3 ?
S20C C19C H19E . . 110.3 ?
C5C C19C H19F . . 110.3 ?
S20C C19C H19F . . 110.3 ?
H19E C19C H19F . . 108.6 ?
C21C S20C C19C . . 103.9(4) ?
N26C C21C C22C . . 120.3(9) ?
N26C C21C S20C . . 109.7(8) ?
C22C C21C S20C . . 129.9(6) ?
C21C C22C C23C . . 121.3(8) ?
C21C C22C H22C . . 119.4 ?
C23C C22C H22C . . 119.4 ?
C24C C23C C22C . . 118.4(11) ?
C24C C23C H23C . . 120.8 ?
C22C C23C H23C . . 120.8 ?
C23C C24C C25C . . 121.7(12) ?
C23C C24C H24C . . 119.2 ?
C25C C24C H24C . . 119.2 ?
N26C C25C C24C . . 118.9(11) ?
N26C C25C H25C . . 120.6 ?
C24C C25C H25C . . 120.6 ?
O27C N26C C21C . . 118.7(10) ?
O27C N26C C25C . . 122.0(10) ?
C21C N26C C25C . . 119.3(11) ?
C6D C1D C2D . . 120.5(5) ?
C6D C1D C10D . . 119.7(6) ?
C2D C1D C10D . . 119.8(5) ?
C3D C2D C1D . . 118.2(5) ?
C3D C2D C7D . . 119.5(6) ?
C1D C2D C7D . . 122.3(6) ?
C2D C3D C4D . . 122.7(6) ?
C2D C3D H3D . . 118.7 ?
C4D C3D H3D . . 118.7 ?
C3D C4D C5D . . 118.4(5) ?
C3D C4D C8D . . 119.2(6) ?
C5D C4D C8D . . 122.4(6) ?
C6D C5D C4D . . 120.1(5) ?
C6D C5D C19D . . 119.5(5) ?
C4D C5D C19D . . 120.4(5) ?
C5D C6D C1D . . 120.0(6) ?
C5D C6D C9D . . 119.4(5) ?
C1D C6D C9D . . 120.6(5) ?
C2D C7D H7D1 . . 109.5 ?
C2D C7D H7D2 . . 109.5 ?
H7D1 C7D H7D2 . . 109.5 ?
C2D C7D H7D3 . . 109.5 ?
H7D1 C7D H7D3 . . 109.5 ?
H7D2 C7D H7D3 . . 109.5 ?
C4D C8D H8D1 . . 109.5 ?
C4D C8D H8D2 . . 109.5 ?
H8D1 C8D H8D2 . . 109.5 ?
C4D C8D H8D3 . . 109.5 ?
H8D1 C8D H8D3 . . 109.5 ?
H8D2 C8D H8D3 . . 109.5 ?
C6D C9D H9D1 . . 109.5 ?
C6D C9D H9D2 . . 109.5 ?
H9D1 C9D H9D2 . . 109.5 ?
C6D C9D H9D3 . . 109.5 ?
H9D1 C9D H9D3 . . 109.5 ?
H9D2 C9D H9D3 . . 109.5 ?
C1D C10D S11D . . 107.8(4) ?
C1D C10D H10G . . 110.2 ?
S11D C10D H10G . . 110.2 ?
C1D C10D H10H . . 110.2 ?
S11D C10D H10H . . 110.2 ?
H10G C10D H10H . . 108.5 ?
C12D S11D C10D . . 101.9(3) ?
N17D C12D C13D . . 118.6(7) ?
N17D C12D S11D . . 111.8(6) ?
C13D C12D S11D . . 129.6(6) ?
C12D C13D C14D . . 119.8(8) ?
C12D C13D H13D . . 120.1 ?
C14D C13D H13D . . 120.1 ?
C15D C14D C13D . . 120.7(9) ?
C15D C14D H14D . . 119.7 ?
C13D C14D H14D . . 119.7 ?
C14D C15D C16D . . 118.9(8) ?
C14D C15D H15D . . 120.6 ?
C16D C15D H15D . . 120.6 ?
C15D C16D N17D . . 119.8(10) ?
C15D C16D H16D . . 120.1 ?
N17D C16D H16D . . 120.1 ?
O18D N17D C12D . . 117.7(7) ?
O18D N17D C16D . . 120.1(8) ?
C12D N17D C16D . . 122.1(9) ?
C5D C19D S20D . . 108.5(4) ?
C5D C19D H19G . . 110.0 ?
S20D C19D H19G . . 110.0 ?
C5D C19D H19H . . 110.0 ?
S20D C19D H19H . . 110.0 ?
H19G C19D H19H . . 108.4 ?
C21D S20D C19D . . 101.5(3) ?
N26D C21D C22D . . 118.5(5) ?
N26D C21D S20D . . 112.0(4) ?
C22D C21D S20D . . 129.4(5) ?
C23D C22D C21D . . 120.4(6) ?
C23D C22D H22D . . 119.8 ?
C21D C22D H22D . . 119.8 ?
C24D C23D C22D . . 118.7(6) ?
C24D C23D H23D . . 120.7 ?
C22D C23D H23D . . 120.7 ?
C25D C24D C23D . . 121.1(6) ?
C25D C24D H24D . . 119.4 ?
C23D C24D H24D . . 119.4 ?
N26D C25D C24D . . 119.4(6) ?
N26D C25D H25D . . 120.3 ?
C24D C25D H25D . . 120.3 ?
O27D N26D C25D . . 119.9(5) ?
O27D N26D C21D . . 118.3(5) ?
C25D N26D C21D . . 121.8(5) ?
H1W O1W H2W . . 109.5 ?
H2WA O2W H2WB . . 109.5 ?
H3WA O3W H3WB . . 103.1 ?
H4WA O4W H4WB . . 109.5 ?
H5WA O5W H5WB . . 109.5 ?
H6WA O6W H6WB . . 109.5 ?
H7WA O7W H7WB . . 109.5 ?
H8WA O8W H8WB . . 106.7 ?
H9WA O9W H9WB . . 109.5 ?
H10W O10W H10X . . 109.5 ?
H11W O11W H11Y . . 109.5 ?
H12W O12W H12X . . 109.5 ?
O2L C1L C3L . . 112.8(18) ?
O2L C1L C4L . . 116.0(18) ?
C3L C1L C4L . . 131(2) ?
C1L C3L H3L1 . . 113.5 ?
C1L C3L H3L2 . . 109.7 ?
H3L1 C3L H3L2 . . 109.5 ?
C1L C3L H3L3 . . 105.1 ?
H3L1 C3L H3L3 . . 109.5 ?
H3L2 C3L H3L3 . . 109.5 ?
C1L C4L H4L1 . . 107.7 ?
C1L C4L H4L2 . . 110.0 ?
H4L1 C4L H4L2 . . 109.5 ?
C1L C4L H4L3 . . 110.7 ?
H4L1 C4L H4L3 . . 109.5 ?
H4L2 C4L H4L3 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.396(6) ?
C1A C6A . 1.408(7) ?
C1A C10A . 1.516(7) ?
C2A C3A . 1.390(7) ?
C2A C7A . 1.494(7) ?
C3A C4A . 1.385(7) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.410(7) ?
C4A C8A . 1.502(7) ?
C5A C6A . 1.400(7) ?
C5A C19A . 1.512(7) ?
C6A C9A . 1.504(7) ?
C7A H7A1 . 0.9800 ?
C7A H7A2 . 0.9800 ?
C7A H7A3 . 0.9800 ?
C8A H8A1 . 0.9800 ?
C8A H8A2 . 0.9800 ?
C8A H8A3 . 0.9800 ?
C9A H9A1 . 0.9800 ?
C9A H9A2 . 0.9800 ?
C9A H9A3 . 0.9800 ?
C10A S11A . 1.827(5) ?
C10A H10A . 0.9900 ?
C10A H10B . 0.9900 ?
S11A C12A . 1.749(5) ?
C12A N17A . 1.356(6) ?
C12A C13A . 1.382(8) ?
C13A C14A . 1.386(9) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.383(9) ?
C14A H14A . 0.9500 ?
C15A C16A . 1.345(9) ?
C15A H15A . 0.9500 ?
C16A N17A . 1.343(7) ?
C16A H16A . 0.9500 ?
N17A O18A . 1.328(6) ?
C19A S20A . 1.818(5) ?
C19A H19A . 0.9900 ?
C19A H19B . 0.9900 ?
S20A C21A . 1.738(5) ?
C21A N26A . 1.370(7) ?
C21A C22A . 1.392(8) ?
C22A C23A . 1.385(8) ?
C22A H22A . 0.9500 ?
C23A C24A . 1.367(10) ?
C23A H23A . 0.9500 ?
C24A C25A . 1.365(10) ?
C24A H24A . 0.9500 ?
C25A N26A . 1.348(7) ?
C25A H25A . 0.9500 ?
N26A O27A . 1.313(6) ?
C1B C2B . 1.406(6) ?
C1B C6B . 1.409(7) ?
C1B C10B . 1.498(7) ?
C2B C3B . 1.386(7) ?
C2B C7B . 1.505(7) ?
C3B C4B . 1.390(7) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.395(6) ?
C4B C8B . 1.513(7) ?
C5B C6B . 1.401(7) ?
C5B C19B . 1.512(6) ?
C6B C9B . 1.511(7) ?
C7B H7B1 . 0.9800 ?
C7B H7B2 . 0.9800 ?
C7B H7B3 . 0.9800 ?
C8B H8B1 . 0.9800 ?
C8B H8B2 . 0.9800 ?
C8B H8B3 . 0.9800 ?
C9B H9B1 . 0.9800 ?
C9B H9B2 . 0.9800 ?
C9B H9B3 . 0.9800 ?
C10B S11B . 1.821(5) ?
C10B H10C . 0.9900 ?
C10B H10D . 0.9900 ?
S11B C12B . 1.742(5) ?
C12B N17B . 1.357(7) ?
C12B C13B . 1.373(8) ?
C13B C14B . 1.378(8) ?
C13B H13B . 0.9500 ?
C14B C15B . 1.374(9) ?
C14B H14B . 0.9500 ?
C15B C16B . 1.363(10) ?
C15B H15B . 0.9500 ?
C16B N17B . 1.372(8) ?
C16B H16B . 0.9500 ?
N17B O18B . 1.323(6) ?
C19B S20B . 1.823(5) ?
C19B H19C . 0.9900 ?
C19B H19D . 0.9900 ?
S20B C21B . 1.735(5) ?
C21B N26B . 1.362(6) ?
C21B C22B . 1.392(7) ?
C22B C23B . 1.379(7) ?
C22B H22B . 0.9500 ?
C23B C24B . 1.408(9) ?
C23B H23B . 0.9500 ?
C24B C25B . 1.355(9) ?
C24B H24B . 0.9500 ?
C25B N26B . 1.359(7) ?
C25B H25B . 0.9500 ?
N26B O27B . 1.319(6) ?
C1C C6C . 1.387(9) ?
C1C C2C . 1.407(9) ?
C1C C10C . 1.510(9) ?
C2C C3C . 1.384(10) ?
C2C C7C . 1.524(11) ?
C3C C4C . 1.374(11) ?
C3C H3C . 0.9500 ?
C4C C5C . 1.428(10) ?
C4C C8C . 1.509(10) ?
C5C C6C . 1.407(9) ?
C5C C19C . 1.489(10) ?
C6C C9C . 1.527(10) ?
C7C H7C1 . 0.9800 ?
C7C H7C2 . 0.9800 ?
C7C H7C3 . 0.9800 ?
C8C H8C1 . 0.9800 ?
C8C H8C2 . 0.9800 ?
C8C H8C3 . 0.9800 ?
C9C H9C1 . 0.9800 ?
C9C H9C2 . 0.9800 ?
C9C H9C3 . 0.9800 ?
C10C S11C . 1.820(6) ?
C10C H10E . 0.9900 ?
C10C H10F . 0.9900 ?
S11C C12C . 1.736(6) ?
C12C N17C . 1.359(7) ?
C12C C13C . 1.389(7) ?
C13C C14C . 1.375(8) ?
C13C H13C . 0.9500 ?
C14C C15C . 1.373(9) ?
C14C H14C . 0.9500 ?
C15C C16C . 1.374(9) ?
C15C H15C . 0.9500 ?
C16C N17C . 1.335(7) ?
C16C H16C . 0.9500 ?
N17C O18C . 1.334(6) ?
C19C S20C . 1.809(8) ?
C19C H19E . 0.9900 ?
C19C H19F . 0.9900 ?
S20C C21C . 1.734(10) ?
C21C N26C . 1.370(10) ?
C21C C22C . 1.390(11) ?
C22C C23C . 1.402(12) ?
C22C H22C . 0.9500 ?
C23C C24C . 1.348(16) ?
C23C H23C . 0.9500 ?
C24C C25C . 1.421(19) ?
C24C H24C . 0.9500 ?
C25C N26C . 1.408(17) ?
C25C H25C . 0.9500 ?
N26C O27C . 1.330(12) ?
C1D C6D . 1.403(8) ?
C1D C2D . 1.407(9) ?
C1D C10D . 1.511(8) ?
C2D C3D . 1.391(9) ?
C2D C7D . 1.504(9) ?
C3D C4D . 1.398(9) ?
C3D H3D . 0.9500 ?
C4D C5D . 1.408(9) ?
C4D C8D . 1.516(9) ?
C5D C6D . 1.402(8) ?
C5D C19D . 1.502(8) ?
C6D C9D . 1.507(9) ?
C7D H7D1 . 0.9800 ?
C7D H7D2 . 0.9800 ?
C7D H7D3 . 0.9800 ?
C8D H8D1 . 0.9800 ?
C8D H8D2 . 0.9800 ?
C8D H8D3 . 0.9800 ?
C9D H9D1 . 0.9800 ?
C9D H9D2 . 0.9800 ?
C9D H9D3 . 0.9800 ?
C10D S11D . 1.783(7) ?
C10D H10G . 0.9900 ?
C10D H10H . 0.9900 ?
S11D C12D . 1.752(7) ?
C12D N17D . 1.355(10) ?
C12D C13D . 1.362(10) ?
C13D C14D . 1.398(10) ?
C13D H13D . 0.9500 ?
C14D C15D . 1.361(14) ?
C14D H14D . 0.9500 ?
C15D C16D . 1.368(15) ?
C15D H15D . 0.9500 ?
C16D N17D . 1.369(11) ?
C16D H16D . 0.9500 ?
N17D O18D . 1.284(9) ?
C19D S20D . 1.833(6) ?
C19D H19G . 0.9900 ?
C19D H19H . 0.9900 ?
S20D C21D . 1.744(6) ?
C21D N26D . 1.368(7) ?
C21D C22D . 1.392(8) ?
C22D C23D . 1.378(8) ?
C22D H22D . 0.9500 ?
C23D C24D . 1.377(9) ?
C23D H23D . 0.9500 ?
C24D C25D . 1.369(8) ?
C24D H24D . 0.9500 ?
C25D N26D . 1.351(7) ?
C25D H25D . 0.9500 ?
N26D O27D . 1.312(6) ?
O1W H1W . 0.8400 ?
O1W H2W . 0.8400 ?
O2W H2WA . 0.8401 ?
O2W H2WB . 0.8400 ?
O3W H3WA . 0.8201 ?
O3W H3WB . 0.8491 ?
O4W H4WA . 0.8400 ?
O4W H4WB . 0.8400 ?
O5W H5WA . 0.8400 ?
O5W H5WB . 0.8400 ?
O6W H6WA . 0.8400 ?
O6W H6WB . 0.8400 ?
O7W H7WA . 0.8400 ?
O7W H7WB . 0.8400 ?
O8W H8WA . 0.8400 ?
O8W H8WB . 0.8489 ?
O9W H9WA . 0.8400 ?
O9W H9WB . 0.8400 ?
O10W H10W . 0.8400 ?
O10W H10X . 0.8400 ?
O11W H11W . 0.8400 ?
O11W H11Y . 0.8400 ?
O12W H12W . 0.8400 ?
O12W H12X . 0.8400 ?
C1L O2L . 1.26(2) ?
C1L C3L . 1.494(5) ?
C1L C4L . 1.500(5) ?
C3L H3L1 . 0.9800 ?
C3L H3L2 . 0.9800 ?
C3L H3L3 . 0.9800 ?
C4L H4L1 . 0.9800 ?
C4L H4L2 . 0.9800 ?
C4L H4L3 . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1W O18A 4_565 0.84 1.98 2.800(6) 166.6
O1W H2W O3W . 0.84 2.13 2.832(9) 140.6
O2W H2WA O4W . 0.84 2.21 2.685(11) 116.2
O2W H2WB O18C 3_656 0.84 1.87 2.666(8) 156.5
O2W H2WB N17C 3_656 0.84 2.63 3.324(8) 141.3
O3W H3WB O4W . 0.85 2.00 2.849(12) 178.7
O4W H4WA O9W . 0.84 2.12 2.799(17) 138.0
O4W H4WB O2W . 0.84 2.07 2.685(11) 129.3
O5W H5WA O27C 3_756 0.84 2.04 2.713(14) 137.2
O5W H5WB O7W . 0.84 2.15 2.817(17) 136.6
O6W H6WB O5W . 0.84 1.95 2.658(16) 141.9
O7W H7WA O10W 4_566 0.84 2.28 2.74(2) 114.7
O7W H7WB O5W . 0.84 2.31 2.817(17) 119.0
O8W H8WA O18D . 0.84 2.08 2.819(16) 146.6
O8W H8WA N17D . 0.84 2.68 3.339(17) 135.9
O8W H8WB O27B 4_666 0.85 1.96 2.807(15) 179.3
O9W H9WA O6W . 0.84 2.42 3.028(19) 129.7
O9W H9WB O11W . 0.84 2.32 2.84(3) 119.9
O10W H10W O11W 2_756 0.84 2.33 2.89(3) 124.9
O10W H10X O7W 4_565 0.84 2.10 2.74(2) 132.5
O11W H11Y O9W . 0.84 2.16 2.84(3) 137.1
O12W H12W O27D . 0.84 1.77 2.55(2) 152.4
C14B H14B Cg1 1_555 0.95 2.93 3.548(7) 124
C23B H23B Cg2 1_555 0.95 2.94 3.621(7) 129
C8A H8A3 Cg3 1_555 0.98 2.90 3.796(6) 152
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A C1A C2A C3A . . . . 3.8(7) ?
C10A C1A C2A C3A . . . . -177.3(4) ?
C6A C1A C2A C7A . . . . -176.1(4) ?
C10A C1A C2A C7A . . . . 2.8(7) ?
C1A C2A C3A C4A . . . . -2.9(7) ?
C7A C2A C3A C4A . . . . 177.0(5) ?
C2A C3A C4A C5A . . . . 0.9(7) ?
C2A C3A C4A C8A . . . . -179.3(5) ?
C3A C4A C5A C6A . . . . 0.1(7) ?
C8A C4A C5A C6A . . . . -179.6(5) ?
C3A C4A C5A C19A . . . . -179.0(4) ?
C8A C4A C5A C19A . . . . 1.3(7) ?
C4A C5A C6A C1A . . . . 0.8(7) ?
C19A C5A C6A C1A . . . . 179.9(4) ?
C4A C5A C6A C9A . . . . 179.6(4) ?
C19A C5A C6A C9A . . . . -1.3(7) ?
C2A C1A C6A C5A . . . . -2.8(7) ?
C10A C1A C6A C5A . . . . 178.3(4) ?
C2A C1A C6A C9A . . . . 178.4(4) ?
C10A C1A C6A C9A . . . . -0.5(7) ?
C2A C1A C10A S11A . . . . -101.7(4) ?
C6A C1A C10A S11A . . . . 77.3(5) ?
C1A C10A S11A C12A . . . . 171.1(3) ?
C10A S11A C12A N17A . . . . -171.8(4) ?
C10A S11A C12A C13A . . . . 7.4(6) ?
N17A C12A C13A C14A . . . . 3.2(9) ?
S11A C12A C13A C14A . . . . -176.0(5) ?
C12A C13A C14A C15A . . . . 0.7(10) ?
C13A C14A C15A C16A . . . . -3.3(11) ?
C14A C15A C16A N17A . . . . 2.0(10) ?
C15A C16A N17A O18A . . . . 179.5(5) ?
C15A C16A N17A C12A . . . . 1.9(9) ?
C13A C12A N17A O18A . . . . 177.8(5) ?
S11A C12A N17A O18A . . . . -2.9(6) ?
C13A C12A N17A C16A . . . . -4.6(8) ?
S11A C12A N17A C16A . . . . 174.7(4) ?
C6A C5A C19A S20A . . . . -77.3(5) ?
C4A C5A C19A S20A . . . . 101.8(4) ?
C5A C19A S20A C21A . . . . -175.6(3) ?
C19A S20A C21A N26A . . . . 178.6(4) ?
C19A S20A C21A C22A . . . . -2.0(6) ?
N26A C21A C22A C23A . . . . -0.6(8) ?
S20A C21A C22A C23A . . . . -179.9(5) ?
C21A C22A C23A C24A . . . . 0.7(10) ?
C22A C23A C24A C25A . . . . -0.4(11) ?
C23A C24A C25A N26A . . . . 0.0(11) ?
C24A C25A N26A O27A . . . . -179.8(6) ?
C24A C25A N26A C21A . . . . 0.1(9) ?
C22A C21A N26A O27A . . . . -179.9(5) ?
S20A C21A N26A O27A . . . . -0.5(6) ?
C22A C21A N26A C25A . . . . 0.2(8) ?
S20A C21A N26A C25A . . . . 179.7(4) ?
C6B C1B C2B C3B . . . . -1.3(6) ?
C10B C1B C2B C3B . . . . 179.3(4) ?
C6B C1B C2B C7B . . . . 179.1(4) ?
C10B C1B C2B C7B . . . . -0.3(7) ?
C1B C2B C3B C4B . . . . 0.0(7) ?
C7B C2B C3B C4B . . . . 179.7(4) ?
C2B C3B C4B C5B . . . . 0.6(7) ?
C2B C3B C4B C8B . . . . -179.9(4) ?
C3B C4B C5B C6B . . . . 0.1(7) ?
C8B C4B C5B C6B . . . . -179.5(4) ?
C3B C4B C5B C19B . . . . -178.5(4) ?
C8B C4B C5B C19B . . . . 2.0(7) ?
C4B C5B C6B C1B . . . . -1.3(7) ?
C19B C5B C6B C1B . . . . 177.3(4) ?
C4B C5B C6B C9B . . . . 177.5(4) ?
C19B C5B C6B C9B . . . . -3.9(7) ?
C2B C1B C6B C5B . . . . 1.9(6) ?
C10B C1B C6B C5B . . . . -178.6(4) ?
C2B C1B C6B C9B . . . . -176.9(4) ?
C10B C1B C6B C9B . . . . 2.5(6) ?
C2B C1B C10B S11B . . . . 96.0(4) ?
C6B C1B C10B S11B . . . . -83.5(5) ?
C1B C10B S11B C12B . . . . -176.2(3) ?
C10B S11B C12B N17B . . . . 177.0(4) ?
C10B S11B C12B C13B . . . . -4.0(6) ?
N17B C12B C13B C14B . . . . -0.7(9) ?
S11B C12B C13B C14B . . . . -179.6(5) ?
C12B C13B C14B C15B . . . . 0.2(10) ?
C13B C14B C15B C16B . . . . 0.4(12) ?
C14B C15B C16B N17B . . . . -0.4(13) ?
C13B C12B N17B O18B . . . . -178.6(5) ?
S11B C12B N17B O18B . . . . 0.6(7) ?
C13B C12B N17B C16B . . . . 0.6(9) ?
S11B C12B N17B C16B . . . . 179.8(5) ?
C15B C16B N17B O18B . . . . 179.1(7) ?
C15B C16B N17B C12B . . . . -0.1(11) ?
C4B C5B C19B S20B . . . . -97.3(4) ?
C6B C5B C19B S20B . . . . 84.1(5) ?
C5B C19B S20B C21B . . . . -174.8(3) ?
C19B S20B C21B N26B . . . . 176.0(4) ?
C19B S20B C21B C22B . . . . -2.0(5) ?
N26B C21B C22B C23B . . . . -1.8(7) ?
S20B C21B C22B C23B . . . . 176.1(4) ?
C21B C22B C23B C24B . . . . 0.6(8) ?
C22B C23B C24B C25B . . . . 0.8(9) ?
C23B C24B C25B N26B . . . . -1.0(10) ?
C24B C25B N26B O27B . . . . -178.9(6) ?
C24B C25B N26B C21B . . . . -0.3(9) ?
C22B C21B N26B O27B . . . . -179.7(5) ?
S20B C21B N26B O27B . . . . 2.1(6) ?
C22B C21B N26B C25B . . . . 1.7(8) ?
S20B C21B N26B C25B . . . . -176.5(4) ?
C6C C1C C2C C3C . . . . 0.2(10) ?
C10C C1C C2C C3C . . . . -177.4(7) ?
C6C C1C C2C C7C . . . . 177.6(7) ?
C10C C1C C2C C7C . . . . 0.0(10) ?
C1C C2C C3C C4C . . . . -0.5(12) ?
C7C C2C C3C C4C . . . . -178.0(9) ?
C2C C3C C4C C5C . . . . -0.4(12) ?
C2C C3C C4C C8C . . . . -178.4(8) ?
C3C C4C C5C C6C . . . . 1.7(11) ?
C8C C4C C5C C6C . . . . 179.6(7) ?
C3C C4C C5C C19C . . . . 178.6(7) ?
C8C C4C C5C C19C . . . . -3.5(11) ?
C2C C1C C6C C5C . . . . 1.0(9) ?
C10C C1C C6C C5C . . . . 178.6(6) ?
C2C C1C C6C C9C . . . . -176.5(7) ?
C10C C1C C6C C9C . . . . 1.1(9) ?
C4C C5C C6C C1C . . . . -2.0(10) ?
C19C C5C C6C C1C . . . . -178.9(6) ?
C4C C5C C6C C9C . . . . 175.6(7) ?
C19C C5C C6C C9C . . . . -1.3(10) ?
C6C C1C C10C S11C . . . . -90.6(6) ?
C2C C1C C10C S11C . . . . 87.0(6) ?
C1C C10C S11C C12C . . . . 175.6(5) ?
C10C S11C C12C N17C . . . . 175.9(5) ?
C10C S11C C12C C13C . . . . -7.2(6) ?
N17C C12C C13C C14C . . . . -1.6(8) ?
S11C C12C C13C C14C . . . . -178.3(5) ?
C12C C13C C14C C15C . . . . -0.2(9) ?
C13C C14C C15C C16C . . . . 0.9(10) ?
C14C C15C C16C N17C . . . . 0.1(10) ?
C15C C16C N17C O18C . . . . 176.9(6) ?
C15C C16C N17C C12C . . . . -2.0(10) ?
C13C C12C N17C O18C . . . . -176.3(5) ?
S11C C12C N17C O18C . . . . 0.9(7) ?
C13C C12C N17C C16C . . . . 2.7(9) ?
S11C C12C N17C C16C . . . . 179.9(5) ?
C6C C5C C19C S20C . . . . 99.3(7) ?
C4C C5C C19C S20C . . . . -77.6(8) ?
C5C C19C S20C C21C . . . . -143.5(6) ?
C19C S20C C21C N26C . . . . 176.3(5) ?
C19C S20C C21C C22C . . . . -5.2(8) ?
N26C C21C C22C C23C . . . . -1.6(11) ?
S20C C21C C22C C23C . . . . -179.9(6) ?
C21C C22C C23C C24C . . . . 0.3(12) ?
C22C C23C C24C C25C . . . . 2.1(14) ?
C23C C24C C25C N26C . . . . -3.0(15) ?
C22C C21C N26C O27C . . . . -179.0(7) ?
S20C C21C N26C O27C . . . . -0.4(9) ?
C22C C21C N26C C25C . . . . 0.6(11) ?
S20C C21C N26C C25C . . . . 179.2(6) ?
C24C C25C N26C O27C . . . . -178.8(9) ?
C24C C25C N26C C21C . . . . 1.6(13) ?
C6D C1D C2D C3D . . . . 0.9(9) ?
C10D C1D C2D C3D . . . . 179.9(6) ?
C6D C1D C2D C7D . . . . -177.9(6) ?
C10D C1D C2D C7D . . . . 1.1(9) ?
C1D C2D C3D C4D . . . . -1.7(10) ?
C7D C2D C3D C4D . . . . 177.1(6) ?
C2D C3D C4D C5D . . . . 0.2(10) ?
C2D C3D C4D C8D . . . . -177.7(7) ?
C3D C4D C5D C6D . . . . 2.1(9) ?
C8D C4D C5D C6D . . . . 179.9(6) ?
C3D C4D C5D C19D . . . . -177.2(6) ?
C8D C4D C5D C19D . . . . 0.6(9) ?
C4D C5D C6D C1D . . . . -2.9(9) ?
C19D C5D C6D C1D . . . . 176.4(5) ?
C4D C5D C6D C9D . . . . 176.7(6) ?
C19D C5D C6D C9D . . . . -4.0(8) ?
C2D C1D C6D C5D . . . . 1.4(9) ?
C10D C1D C6D C5D . . . . -177.7(5) ?
C2D C1D C6D C9D . . . . -178.1(6) ?
C10D C1D C6D C9D . . . . 2.8(8) ?
C6D C1D C10D S11D . . . . -87.3(6) ?
C2D C1D C10D S11D . . . . 93.7(6) ?
C1D C10D S11D C12D . . . . 163.2(5) ?
C10D S11D C12D N17D . . . . 179.3(5) ?
C10D S11D C12D C13D . . . . -1.8(7) ?
N17D C12D C13D C14D . . . . 1.6(9) ?
S11D C12D C13D C14D . . . . -177.2(5) ?
C12D C13D C14D C15D . . . . -2.5(10) ?
C13D C14D C15D C16D . . . . 2.8(11) ?
C14D C15D C16D N17D . . . . -2.4(12) ?
C13D C12D N17D O18D . . . . -179.8(7) ?
S11D C12D N17D O18D . . . . -0.7(9) ?
C13D C12D N17D C16D . . . . -1.2(10) ?
S11D C12D N17D C16D . . . . 177.8(6) ?
C15D C16D N17D O18D . . . . -179.9(8) ?
C15D C16D N17D C12D . . . . 1.6(11) ?
C6D C5D C19D S20D . . . . 88.4(6) ?
C4D C5D C19D S20D . . . . -92.3(6) ?
C5D C19D S20D C21D . . . . -159.7(4) ?
C19D S20D C21D N26D . . . . -177.4(4) ?
C19D S20D C21D C22D . . . . 3.9(6) ?
N26D C21D C22D C23D . . . . -0.6(8) ?
S20D C21D C22D C23D . . . . 178.1(4) ?
C21D C22D C23D C24D . . . . 0.7(8) ?
C22D C23D C24D C25D . . . . 0.6(8) ?
C23D C24D C25D N26D . . . . -2.0(9) ?
C24D C25D N26D O27D . . . . -178.5(5) ?
C24D C25D N26D C21D . . . . 2.1(8) ?
C22D C21D N26D O27D . . . . 179.8(5) ?
S20D C21D N26D O27D . . . . 0.8(6) ?
C22D C21D N26D C25D . . . . -0.8(8) ?
S20D C21D N26D C25D . . . . -179.7(4) ?
