#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/07/7150775.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_7150775
loop_
_publ_author_name
'Butters, Michael'
'Davies, Christopher D.'
'Elliott, Mark C.'
'Hill-Cousins, Joseph'
'Kariuki, Benson M.'
'Ooi, Li-ling'
'Wood, John L.'
'Wordingham, Stuart V.'
_publ_section_title
;
 Synthesis and stereochemical determination of batzelladine C methyl
 ester
;
_journal_issue                   23
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              5001
_journal_page_last               5009
_journal_paper_doi               10.1039/b914744f
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety         'C17 H26 N2 O2 S'
_chemical_formula_sum            'C17 H26 N2 O2 S'
_chemical_formula_weight         322.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.7770(10)
_cell_angle_beta                 95.5040(10)
_cell_angle_gamma                92.3280(10)
_cell_formula_units_Z            8
_cell_length_a                   8.89400(10)
_cell_length_b                   15.5730(2)
_cell_length_c                   26.7230(4)
_cell_measurement_reflns_used    10014
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.95
_cell_volume                     3518.35(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997'
_computing_molecular_graphics    'Ortep-99 for Windows (Farrugia, 1995)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir-92 (A. Altomare et al., 1992)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57716
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.9534
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         16123
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0585P)²+4.1011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                10014
_reflns_number_total             16123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914744f.txt
_cod_data_source_block           mce0701
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O -0.0691(3) 0.37561(17) 0.69649(10) 0.0445(6) Uani 1 1 d . A 1
O12 O -0.0373(3) 0.22931(16) 0.66335(9) 0.0396(6) Uani 1 1 d . A 1
C11 C 0.2863(5) 0.7703(3) 0.71346(17) 0.0551(11) Uani 1 1 d . A 1
H11A H 0.2747 0.7659 0.7488 0.083 Uiso 1 1 calc R A 1
H11B H 0.3032 0.8337 0.7150 0.083 Uiso 1 1 calc R A 1
H11C H 0.3730 0.7376 0.7002 0.083 Uiso 1 1 calc R A 1
C12 C 0.1449(5) 0.7300(3) 0.67721(17) 0.0531(11) Uani 1 1 d . A 1
H12A H 0.1587 0.7339 0.6416 0.064 Uiso 1 1 calc R A 1
H12B H 0.0595 0.7663 0.6895 0.064 Uiso 1 1 calc R A 1
C13 C 0.1030(4) 0.6315(2) 0.67349(15) 0.0411(9) Uani 1 1 d . A 1
H13A H 0.0997 0.6263 0.7094 0.049 Uiso 1 1 calc R A 1
H13B H 0.0004 0.6137 0.6543 0.049 Uiso 1 1 calc R A 1
C14 C 0.2134(4) 0.5672(2) 0.64578(14) 0.0356(8) Uani 1 1 d . A 1
H14A H 0.3166 0.5877 0.6639 0.043 Uiso 1 1 calc R A 1
H14B H 0.2125 0.5707 0.6094 0.043 Uiso 1 1 calc R A 1
C15 C 0.1814(4) 0.4690(2) 0.64356(13) 0.0314(7) Uani 1 1 d . A 1
H15A H 0.1812 0.4657 0.6800 0.038 Uiso 1 1 calc R A 1
H15B H 0.2655 0.4345 0.6283 0.038 Uiso 1 1 calc R A 1
C16 C 0.0322(3) 0.4232(2) 0.61183(12) 0.0280(7) Uani 1 1 d . A 1
H16 H -0.0536 0.4560 0.6281 0.034 Uiso 1 1 calc R A 1
C17 C 0.0143(3) 0.3268(2) 0.61256(12) 0.0276(7) Uani 1 1 d . A 1
C18 C 0.0558(3) 0.2615(2) 0.57236(12) 0.0259(7) Uani 1 1 d . A 1
C19 C 0.0755(3) 0.3618(2) 0.51777(12) 0.0289(7) Uani 1 1 d . A 1
C110 C -0.0351(4) 0.3144(2) 0.66117(13) 0.0316(8) Uani 1 1 d . A 1
C111 C -0.0752(5) 0.2170(3) 0.71256(15) 0.0523(11) Uani 1 1 d . A 1
H11D H -0.0024 0.2534 0.7415 0.078 Uiso 1 1 calc R A 1
H11E H -0.0716 0.1534 0.7109 0.078 Uiso 1 1 calc R A 1
H11F H -0.1774 0.2359 0.7185 0.078 Uiso 1 1 calc R A 1
C112 C 0.0707(4) 0.1627(2) 0.56402(13) 0.0306(7) Uani 1 1 d . A 1
H11G H -0.0288 0.1283 0.5524 0.037 Uiso 1 1 calc R A 1
H11H H 0.1158 0.1510 0.5965 0.037 Uiso 1 1 calc R A 1
C113 C 0.1762(4) 0.1387(2) 0.52081(13) 0.0327(8) Uani 1 1 d . A 1
H11I H 0.2837 0.1512 0.5359 0.039 Uiso 1 1 calc R A 1
H11J H 0.1590 0.0745 0.5002 0.039 Uiso 1 1 calc R A 1
C114 C 0.1337(3) 0.1992(2) 0.48676(12) 0.0305(7) Uani 0.637(10) 1 d P A 1
H114 H 0.2227 0.2130 0.4695 0.037 Uiso 1 1 calc R A 1
C115 C -0.0033(4) 0.1587(2) 0.44497(12) 0.0353(8) Uani 0.637(10) 1 d PD A 1
H11K H -0.0637 0.1142 0.4563 0.042 Uiso 0.637(10) 1 calc PR A 1
H11L H -0.0691 0.2069 0.4415 0.042 Uiso 0.637(10) 1 calc PR A 1
C116 C 0.0504(6) 0.1144(4) 0.39363(19) 0.0366(17) Uani 0.637(10) 1 d PDU A 1
H116 H 0.0852 0.1502 0.3731 0.044 Uiso 0.637(10) 1 calc PR A 1
C117 C 0.0508(8) 0.0258(4) 0.3759(3) 0.059(3) Uani 0.637(10) 1 d PDU A 1
H11M H 0.0163 -0.0105 0.3962 0.071 Uiso 0.637(10) 1 calc PR A 1
H11N H 0.0857 -0.0015 0.3429 0.071 Uiso 0.637(10) 1 calc PR A 1
C14X C 0.1337(3) 0.1992(2) 0.48676(12) 0.0305(7) Uani 0.363(10) 1 d P A 2
C15X C -0.0033(4) 0.1587(2) 0.44497(12) 0.0353(8) Uani 0.363(10) 1 d PD A 2
H15C H -0.0919 0.1475 0.4626 0.042 Uiso 0.363(10) 1 calc PR A 2
H15D H -0.0300 0.2018 0.4252 0.042 Uiso 0.363(10) 1 calc PR A 2
C16X C 0.0343(12) 0.0727(5) 0.4079(3) 0.037(3) Uani 0.363(10) 1 d PDU A 2
H16X H 0.0539 0.0227 0.4205 0.045 Uiso 0.363(10) 1 calc PR A 2
C17X C 0.0408(12) 0.0651(7) 0.3573(2) 0.041(3) Uani 0.363(10) 1 d PDU A 2
H17A H 0.0213 0.1149 0.3444 0.049 Uiso 0.363(10) 1 calc PR A 2
H17B H 0.0648 0.0100 0.3340 0.049 Uiso 0.363(10) 1 calc PR A 2
S11 S 0.10769(10) 0.37926(6) 0.46014(3) 0.0361(2) Uani 1 1 d . A 1
N12 N 0.0972(3) 0.28105(18) 0.52726(10) 0.0276(6) Uani 1 1 d . A 1
N11 N 0.0259(3) 0.42483(18) 0.55693(10) 0.0301(6) Uani 1 1 d . A 1
H11 H -0.0136 0.4710 0.5493 0.036 Uiso 1 1 calc R A 1
O21 O 0.3182(3) 0.10221(16) 0.30099(9) 0.0381(6) Uani 1 1 d . B 1
O22 O 0.3498(3) 0.25220(16) 0.33582(9) 0.0388(6) Uani 1 1 d . B 1
C21 C 0.4842(5) -0.3081(3) 0.29195(17) 0.0538(11) Uani 1 1 d . B 1
H21A H 0.3884 -0.3051 0.3075 0.081 Uiso 1 1 calc R B 1
H21B H 0.5274 -0.3654 0.2910 0.081 Uiso 1 1 calc R B 1
H21C H 0.4658 -0.3036 0.2561 0.081 Uiso 1 1 calc R B 1
C22 C 0.5939(4) -0.2311(3) 0.32479(16) 0.0464(9) Uani 1 1 d . B 1
H22A H 0.6903 -0.2347 0.3088 0.056 Uiso 1 1 calc R B 1
H22B H 0.6158 -0.2379 0.3604 0.056 Uiso 1 1 calc R B 1
C23 C 0.5345(4) -0.1382(2) 0.32971(13) 0.0365(8) Uani 1 1 d . B 1
H23A H 0.5087 -0.1321 0.2941 0.044 Uiso 1 1 calc R B 1
H23B H 0.4406 -0.1334 0.3472 0.044 Uiso 1 1 calc R B 1
C24 C 0.6482(4) -0.0628(2) 0.36060(13) 0.0350(8) Uani 1 1 d . B 1
H24A H 0.7469 -0.0745 0.3466 0.042 Uiso 1 1 calc R B 1
H24B H 0.6612 -0.0642 0.3976 0.042 Uiso 1 1 calc R B 1
C25 C 0.6092(4) 0.0313(2) 0.36020(13) 0.0309(7) Uani 1 1 d . B 1
H25A H 0.5889 0.0316 0.3232 0.037 Uiso 1 1 calc R B 1
H25B H 0.6988 0.0734 0.3764 0.037 Uiso 1 1 calc R B 1
C26 C 0.4721(3) 0.0670(2) 0.38913(11) 0.0256(7) Uani 1 1 d . B 1
H26 H 0.3796 0.0268 0.3719 0.031 Uiso 1 1 calc R B 1
C27 C 0.5682(3) 0.1372(2) 0.48318(12) 0.0266(7) Uani 1 1 d . B 1
C28 C 0.5131(3) 0.2313(2) 0.42594(12) 0.0254(7) Uani 1 1 d . B 1
C29 C 0.4480(3) 0.1611(2) 0.38627(12) 0.0257(7) Uani 1 1 d . B 1
C210 C 0.3672(3) 0.1681(2) 0.33729(12) 0.0298(7) Uani 1 1 d . B 1
C211 C 0.2812(5) 0.2610(3) 0.28634(14) 0.0496(10) Uani 1 1 d . B 1
H21D H 0.3475 0.2380 0.2589 0.074 Uiso 1 1 calc R B 1
H21E H 0.2670 0.3245 0.2900 0.074 Uiso 1 1 calc R B 1
H21F H 0.1828 0.2265 0.2766 0.074 Uiso 1 1 calc R B 1
C212 C 0.5305(4) 0.3300(2) 0.43210(13) 0.0311(7) Uani 1 1 d . B 1
H21G H 0.4373 0.3595 0.4427 0.037 Uiso 1 1 calc R B 1
H21H H 0.5550 0.3412 0.3991 0.037 Uiso 1 1 calc R B 1
C213 C 0.6621(4) 0.3631(2) 0.47555(13) 0.0320(8) Uani 1 1 d . B 1
H21I H 0.6558 0.4273 0.4949 0.038 Uiso 1 1 calc R B 1
H21J H 0.7605 0.3557 0.4609 0.038 Uiso 1 1 calc R B 1
C214 C 0.6431(4) 0.3034(2) 0.51142(12) 0.0298(7) Uani 0.718(10) 1 d P B 1
H214 H 0.7434 0.2963 0.5296 0.036 Uiso 1 1 calc R B 1
C215 C 0.5309(4) 0.3391(2) 0.55188(12) 0.0368(8) Uani 0.718(10) 1 d PD B 1
H21K H 0.4533 0.3714 0.5369 0.044 Uiso 0.718(10) 1 calc PR B 1
H21L H 0.4789 0.2881 0.5599 0.044 Uiso 0.718(10) 1 calc PR B 1
C216 C 0.6123(5) 0.4008(3) 0.60082(17) 0.0350(15) Uani 0.718(10) 1 d PDU B 1
H216 H 0.6800 0.3777 0.6227 0.042 Uiso 0.718(10) 1 calc PR B 1
C217 C 0.5914(10) 0.4883(3) 0.6144(3) 0.070(3) Uani 0.718(10) 1 d PDU B 1
H21M H 0.5238 0.5116 0.5927 0.084 Uiso 0.718(10) 1 calc PR B 1
H21N H 0.6440 0.5275 0.6459 0.084 Uiso 0.718(10) 1 calc PR B 1
C24X C 0.6431(4) 0.3034(2) 0.51142(12) 0.0298(7) Uani 0.282(10) 1 d P B 2
C25X C 0.5309(4) 0.3391(2) 0.55188(12) 0.0368(8) Uani 0.282(10) 1 d PD B 2
H25C H 0.4266 0.3304 0.5337 0.044 Uiso 0.282(10) 1 calc PR B 2
H25D H 0.5351 0.3046 0.5778 0.044 Uiso 0.282(10) 1 calc PR B 2
C26X C 0.5680(16) 0.4363(4) 0.5798(4) 0.049(5) Uani 0.282(10) 1 d PDU B 2
H26X H 0.5529 0.4796 0.5613 0.059 Uiso 0.282(10) 1 calc PR B 2
C27X C 0.622(2) 0.4629(7) 0.6306(4) 0.037(4) Uani 0.282(10) 1 d PDU B 2
H27A H 0.6374 0.4198 0.6491 0.044 Uiso 0.282(10) 1 calc PR B 2
H27B H 0.6457 0.5250 0.6482 0.044 Uiso 0.282(10) 1 calc PR B 2
S21 S 0.63442(10) 0.12660(6) 0.54221(3) 0.0346(2) Uani 1 1 d . B 1
N21 N 0.5836(3) 0.21757(18) 0.47199(10) 0.0268(6) Uani 1 1 d . B 1
N22 N 0.4969(3) 0.06951(18) 0.44454(10) 0.0286(6) Uani 1 1 d . B 1
H22 H 0.4618 0.0225 0.4529 0.034 Uiso 1 1 calc R B 1
O31 O 0.4168(3) -0.19605(18) 0.19339(10) 0.0467(7) Uani 1 1 d . C 1
O32 O 0.4434(3) -0.08304(17) 0.15793(9) 0.0422(6) Uani 1 1 d . C 1
C31 C 0.6342(5) -0.5799(3) 0.20892(19) 0.0599(12) Uani 1 1 d . C 1
H31A H 0.6067 -0.5392 0.2417 0.090 Uiso 1 1 calc R C 1
H31B H 0.6497 -0.6392 0.2136 0.090 Uiso 1 1 calc R C 1
H31C H 0.5526 -0.5856 0.1805 0.090 Uiso 1 1 calc R C 1
C32 C 0.7794(5) -0.5423(3) 0.19491(17) 0.0531(11) Uani 1 1 d . C 1
H32A H 0.8015 -0.5814 0.1604 0.064 Uiso 1 1 calc R C 1
H32B H 0.8636 -0.5447 0.2214 0.064 Uiso 1 1 calc R C 1
C33 C 0.7752(4) -0.4460(3) 0.19216(15) 0.0471(10) Uani 1 1 d . C 1
H33A H 0.7555 -0.4067 0.2269 0.057 Uiso 1 1 calc R C 1
H33B H 0.8762 -0.4263 0.1851 0.057 Uiso 1 1 calc R C 1
C34 C 0.6577(4) -0.4330(2) 0.15078(14) 0.0420(9) Uani 1 1 d . C 1
H34A H 0.5562 -0.4502 0.1587 0.050 Uiso 1 1 calc R C 1
H34B H 0.6746 -0.4741 0.1162 0.050 Uiso 1 1 calc R C 1
C35 C 0.6591(4) -0.3365(2) 0.14691(13) 0.0368(8) Uani 1 1 d . C 1
H35A H 0.6558 -0.2944 0.1824 0.044 Uiso 1 1 calc R C 1
H35B H 0.7551 -0.3221 0.1342 0.044 Uiso 1 1 calc R C 1
C36 C 0.5261(4) -0.3223(2) 0.11001(12) 0.0306(7) Uani 1 1 d . C 1
H36 H 0.4304 -0.3429 0.1213 0.037 Uiso 1 1 calc R C 1
C37 C 0.5861(3) -0.3471(2) 0.01765(12) 0.0294(7) Uani 1 1 d . C 1
C38 C 0.5631(3) -0.1960(2) 0.07272(12) 0.0286(7) Uani 1 1 d . C 1
C39 C 0.5163(3) -0.2252(2) 0.11158(12) 0.0288(7) Uani 1 1 d . C 1
C310 C 0.4556(4) -0.1687(2) 0.15848(13) 0.0327(8) Uani 1 1 d . C 1
C311 C 0.3836(5) -0.0243(3) 0.20305(15) 0.0525(11) Uani 1 1 d . C 1
H31D H 0.2895 -0.0527 0.2091 0.079 Uiso 1 1 calc R C 1
H31E H 0.3632 0.0330 0.1964 0.079 Uiso 1 1 calc R C 1
H31F H 0.4578 -0.0135 0.2342 0.079 Uiso 1 1 calc R C 1
C312 C 0.6393(4) -0.2109(2) -0.01241(13) 0.0361(8) Uani 0.685(11) 1 d P C 1
H312 H 0.7270 -0.2368 -0.0309 0.043 Uiso 1 1 calc R C 1
C313 C 0.6822(4) -0.1150(2) 0.02239(14) 0.0405(9) Uani 1 1 d . C 1
H31G H 0.6627 -0.0711 0.0025 0.049 Uiso 1 1 calc R C 1
H31H H 0.7904 -0.1075 0.0367 0.049 Uiso 1 1 calc R C 1
C314 C 0.5796(4) -0.1030(2) 0.06649(14) 0.0360(8) Uani 1 1 d . C 1
H31I H 0.6274 -0.0591 0.0994 0.043 Uiso 1 1 calc R C 1
H31J H 0.4802 -0.0829 0.0563 0.043 Uiso 1 1 calc R C 1
C315 C 0.4988(4) -0.2182(3) -0.05224(13) 0.0432(9) Uani 0.685(11) 1 d PD C 1
H31K H 0.4474 -0.2791 -0.0609 0.052 Uiso 0.685(11) 1 calc PR C 1
H31L H 0.4272 -0.1741 -0.0361 0.052 Uiso 0.685(11) 1 calc PR C 1
C316 C 0.5387(8) -0.2012(4) -0.1012(2) 0.048(2) Uani 0.685(11) 1 d PDU C 1
H316 H 0.5931 -0.2433 -0.1246 0.058 Uiso 0.685(11) 1 calc PR C 1
C317 C 0.4982(12) -0.1270(5) -0.1124(3) 0.095(4) Uani 0.685(11) 1 d PDU C 1
H31M H 0.4437 -0.0850 -0.0890 0.114 Uiso 0.685(11) 1 calc PR C 1
H31N H 0.5237 -0.1161 -0.1439 0.114 Uiso 0.685(11) 1 calc PR C 1
C32X C 0.6393(4) -0.2109(2) -0.01241(13) 0.0361(8) Uani 0.315(11) 1 d P C 2
C35X C 0.4988(4) -0.2182(3) -0.05224(13) 0.0432(9) Uani 0.315(11) 1 d PD C 2
H35C H 0.4828 -0.2802 -0.0764 0.052 Uiso 0.315(11) 1 calc PR C 2
H35D H 0.4081 -0.2046 -0.0334 0.052 Uiso 0.315(11) 1 calc PR C 2
C36X C 0.5210(19) -0.1537(7) -0.0828(4) 0.062(5) Uani 0.315(11) 1 d PDU C 2
H36X H 0.5288 -0.0909 -0.0656 0.074 Uiso 0.315(11) 1 calc PR C 2
C37X C 0.530(2) -0.1836(11) -0.1344(4) 0.066(5) Uani 0.315(11) 1 d PDU C 2
H37A H 0.5224 -0.2464 -0.1518 0.080 Uiso 0.315(11) 1 calc PR C 2
H37B H 0.5443 -0.1421 -0.1539 0.080 Uiso 0.315(11) 1 calc PR C 2
N31 N 0.6069(3) -0.25592(18) 0.02766(10) 0.0297(6) Uani 1 1 d . C 1
N32 N 0.5357(3) -0.37604(19) 0.05539(10) 0.0328(6) Uani 1 1 d . C 1
H32 H 0.5048 -0.4333 0.0469 0.039 Uiso 1 1 calc R C 1
S31 S 0.62031(10) -0.41843(6) -0.04077(3) 0.0378(2) Uani 1 1 d . C 1
O41 O 0.8008(4) -0.32351(19) -0.19415(10) 0.0629(9) Uani 1 1 d . D 1
O42 O 0.8548(3) -0.43382(17) -0.15905(9) 0.0423(6) Uani 1 1 d . D 1
N41 N 1.0855(3) -0.2448(2) -0.02622(10) 0.0327(7) Uani 1 1 d . D 1
N42 N 0.9949(3) -0.1309(2) -0.05607(11) 0.0380(7) Uani 1 1 d . D 1
H42 H 0.9638 -0.0761 -0.0485 0.046 Uiso 1 1 calc R D 1
S41 S 1.13966(11) -0.07871(7) 0.04024(4) 0.0449(3) Uani 1 1 d . D 1
C41 C 1.1914(6) 0.0669(4) -0.2322(2) 0.114(3) Uani 0.532(9) 1 d PD D 1
H41A H 1.2986 0.0559 -0.2270 0.171 Uiso 1 1 calc R D 1
H41B H 1.1824 0.1287 -0.2337 0.171 Uiso 1 1 calc R D 1
H41C H 1.1439 0.0247 -0.2652 0.171 Uiso 1 1 calc R D 1
C42 C 1.1111(14) 0.0535(5) -0.1859(4) 0.079(5) Uani 0.532(9) 1 d PDU D 1
H42A H 1.1820 0.0763 -0.1533 0.095 Uiso 0.532(9) 1 calc PR D 1
H42B H 1.0232 0.0909 -0.1818 0.095 Uiso 0.532(9) 1 calc PR D 1
C43 C 1.0554(11) -0.0431(6) -0.1909(4) 0.109(4) Uani 0.532(9) 1 d PDU D 1
H43A H 1.0826 -0.0830 -0.2244 0.131 Uiso 0.532(9) 1 calc PR D 1
H43B H 0.9435 -0.0467 -0.1926 0.131 Uiso 0.532(9) 1 calc PR D 1
C44 C 1.1198(9) -0.0778(4) -0.1459(3) 0.061(3) Uani 0.532(9) 1 d PDU D 1
H44A H 1.2312 -0.0765 -0.1457 0.073 Uiso 0.532(9) 1 calc PR D 1
H44B H 1.0984 -0.0347 -0.1125 0.073 Uiso 0.532(9) 1 calc PR D 1
C45 C 1.0659(6) -0.1683(2) -0.14569(15) 0.0790(17) Uani 0.532(9) 1 d PD D 1
H45A H 1.1579 -0.1994 -0.1400 0.095 Uiso 0.532(9) 1 calc PR D 1
H45B H 1.0198 -0.1992 -0.1820 0.095 Uiso 0.532(9) 1 calc PR D 1
C46 C 0.9590(4) -0.1888(2) -0.11057(13) 0.0415(9) Uani 0.532(9) 1 d PD D 1
H46 H 0.8565 -0.1744 -0.1234 0.050 Uiso 1 1 calc R D 1
C41A C 1.1914(6) 0.0669(4) -0.2322(2) 0.114(3) Uani 0.468(9) 1 d PD D 2
C42A C 1.0809(14) 0.0435(7) -0.1976(6) 0.079(5) Uani 0.468(9) 1 d PDU D 2
H42C H 0.9759 0.0367 -0.2150 0.095 Uiso 0.468(9) 1 calc PR D 2
H42D H 1.0872 0.0911 -0.1635 0.095 Uiso 0.468(9) 1 calc PR D 2
C43A C 1.1285(9) -0.0483(4) -0.1890(3) 0.044(2) Uani 0.468(9) 1 d PDU D 2
H43C H 1.1172 -0.0964 -0.2230 0.053 Uiso 0.468(9) 1 calc PR D 2
H43D H 1.2357 -0.0422 -0.1737 0.053 Uiso 0.468(9) 1 calc PR D 2
C44A C 1.0262(8) -0.0716(4) -0.1520(3) 0.038(2) Uani 0.468(9) 1 d PDU D 2
H44C H 0.9189 -0.0738 -0.1663 0.046 Uiso 0.468(9) 1 calc PR D 2
H44D H 1.0423 -0.0254 -0.1173 0.046 Uiso 0.468(9) 1 calc PR D 2
C45A C 1.0659(6) -0.1683(2) -0.14569(15) 0.0790(17) Uani 0.468(9) 1 d PD D 2
H45C H 1.0524 -0.2147 -0.1803 0.095 Uiso 0.468(9) 1 calc PR D 2
H45D H 1.1719 -0.1660 -0.1300 0.095 Uiso 0.468(9) 1 calc PR D 2
C46A C 0.9590(4) -0.1888(2) -0.11057(13) 0.0415(9) Uani 0.468(9) 1 d PD D 2
C47 C 1.0703(4) -0.1547(2) -0.01740(13) 0.0350(8) Uani 1 1 d . D 1
C48 C 1.0151(3) -0.3101(2) -0.07117(12) 0.0309(7) Uani 1 1 d . D 1
C49 C 0.9458(4) -0.2853(2) -0.11130(12) 0.0310(7) Uani 1 1 d . D 1
C410 C 0.8605(4) -0.3481(3) -0.15879(14) 0.0375(8) Uani 1 1 d . D 1
C411 C 0.7767(5) -0.4978(3) -0.20618(16) 0.0542(11) Uani 1 1 d . D 1
H41D H 0.6817 -0.4742 -0.2164 0.081 Uiso 1 1 calc R D 1
H41E H 0.7546 -0.5551 -0.1992 0.081 Uiso 1 1 calc R D 1
H41F H 0.8411 -0.5072 -0.2348 0.081 Uiso 1 1 calc R D 1
C412 C 1.1420(4) -0.2860(3) 0.01483(13) 0.0367(8) Uani 0.521(11) 1 d P D 1
H412 H 1.2403 -0.2545 0.0339 0.044 Uiso 1 1 calc R D 1
C413 C 1.1662(4) -0.3807(3) -0.01823(14) 0.0398(9) Uani 1 1 d . D 1
H41G H 1.1590 -0.4240 0.0024 0.048 Uiso 1 1 calc R D 1
H41H H 1.2661 -0.3833 -0.0318 0.048 Uiso 1 1 calc R D 1
C414 C 1.0365(4) -0.4003(2) -0.06332(13) 0.0358(8) Uani 1 1 d . D 1
H41I H 1.0649 -0.4435 -0.0956 0.043 Uiso 1 1 calc R D 1
H41J H 0.9433 -0.4248 -0.0533 0.043 Uiso 1 1 calc R D 1
C415 C 1.0238(4) -0.2843(3) 0.05400(12) 0.0434(9) Uani 0.521(11) 1 d PD D 1
H41K H 1.0072 -0.2213 0.0729 0.052 Uiso 0.521(11) 1 calc PR D 1
H41L H 0.9261 -0.3139 0.0345 0.052 Uiso 0.521(11) 1 calc PR D 1
C416 C 1.0783(13) -0.3319(5) 0.0926(2) 0.048(3) Uani 0.521(11) 1 d PDU D 1
H416 H 1.0964 -0.3938 0.0803 0.057 Uiso 0.521(11) 1 calc PR D 1
C417 C 1.1020(9) -0.2895(7) 0.1437(2) 0.055(3) Uani 0.521(11) 1 d PDU D 1
H41M H 1.0842 -0.2276 0.1563 0.066 Uiso 0.521(11) 1 calc PR D 1
H41N H 1.1368 -0.3209 0.1677 0.066 Uiso 0.521(11) 1 calc PR D 1
C42X C 1.1420(4) -0.2860(3) 0.01483(13) 0.0367(8) Uani 0.479(11) 1 d P D 2
C45X C 1.0238(4) -0.2843(3) 0.05400(12) 0.0434(9) Uani 0.479(11) 1 d PD D 2
H45E H 0.9677 -0.2295 0.0581 0.052 Uiso 0.479(11) 1 calc PR D 2
H45F H 0.9500 -0.3371 0.0394 0.052 Uiso 0.479(11) 1 calc PR D 2
C46X C 1.0937(11) -0.2855(7) 0.1063(3) 0.051(3) Uani 0.479(11) 1 d PDU D 2
H46X H 1.1510 -0.2338 0.1290 0.061 Uiso 0.479(11) 1 calc PR D 2
C47X C 1.0759(15) -0.3594(8) 0.1213(4) 0.101(5) Uani 0.479(11) 1 d PDU D 2
H47A H 1.0185 -0.4111 0.0985 0.121 Uiso 0.479(11) 1 calc PR D 2
H47B H 1.1206 -0.3605 0.1549 0.121 Uiso 0.479(11) 1 calc PR D 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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C110 O12 C111 115.2(3) . . ?
C11 C12 C13 114.2(3) . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C13 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C12 113.1(3) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 115.2(3) . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 C16 115.6(3) . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
N11 C16 C17 108.9(3) . . ?
N11 C16 C15 111.2(3) . . ?
C17 C16 C15 110.4(3) . . ?
N11 C16 H16 108.8 . . ?
C17 C16 H16 108.8 . . ?
C15 C16 H16 108.8 . . ?
C18 C17 C110 125.6(3) . . ?
C18 C17 C16 119.1(3) . . ?
C110 C17 C16 115.1(3) . . ?
C17 C18 N12 120.5(3) . . ?
C17 C18 C112 132.4(3) . . ?
N12 C18 C112 107.1(3) . . ?
N11 C19 N12 115.4(3) . . ?
N11 C19 S11 122.7(3) . . ?
N12 C19 S11 121.9(2) . . ?
O11 C110 O12 122.5(3) . . ?
O11 C110 C17 122.9(3) . . ?
O12 C110 C17 114.5(3) . . ?
C18 C112 C113 103.0(3) . . ?
C18 C112 H11G 111.2 . . ?
C113 C112 H11G 111.2 . . ?
C18 C112 H11H 111.2 . . ?
C113 C112 H11H 111.2 . . ?
H11G C112 H11H 109.1 . . ?
C114 C113 C112 103.8(2) . . ?
C114 C113 H11I 111.0 . . ?
C112 C113 H11I 111.0 . . ?
C114 C113 H11J 111.0 . . ?
C112 C113 H11J 111.0 . . ?
H11I C113 H11J 109.0 . . ?
N12 C114 C113 100.8(2) . . ?
N12 C114 C115 112.1(2) . . ?
C113 C114 C115 112.7(3) . . ?
N12 C114 H114 110.3 . . ?
C113 C114 H114 110.3 . . ?
C115 C114 H114 110.3 . . ?
C116 C115 C114 109.9(3) . . ?
C116 C115 H11K 109.7 . . ?
C114 C115 H11K 109.7 . . ?
C116 C115 H11L 109.7 . . ?
C114 C115 H11L 109.7 . . ?
H11K C115 H11L 108.2 . . ?
C117 C116 C115 121.1(5) . . ?
C117 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C116 C117 H11M 120.0 . . ?
C116 C117 H11N 120.0 . . ?
H11M C117 H11N 120.0 . . ?
C17X C16X H16X 119.6 . . ?
C16X C17X H17A 120.0 . . ?
C16X C17X H17B 120.0 . . ?
H17A C17X H17B 120.0 . . ?
C19 N12 C18 123.0(3) . . ?
C19 N12 C114 123.7(3) . . ?
C18 N12 C114 112.0(3) . . ?
C19 N11 C16 125.2(3) . . ?
C19 N11 H11 117.4 . . ?
C16 N11 H11 117.4 . . ?
C210 O22 C211 115.7(3) . . ?
C21 C22 C23 113.4(3) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 112.3(3) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 115.8(3) . . ?
C23 C24 H24A 108.3 . . ?
C25 C24 H24A 108.3 . . ?
C23 C24 H24B 108.3 . . ?
C25 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C24 C25 C26 115.5(3) . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
N22 C26 C29 108.7(2) . . ?
N22 C26 C25 110.8(2) . . ?
C29 C26 C25 109.7(3) . . ?
N22 C26 H26 109.2 . . ?
C29 C26 H26 109.2 . . ?
C25 C26 H26 109.2 . . ?
N22 C27 N21 115.3(3) . . ?
N22 C27 S21 123.0(2) . . ?
N21 C27 S21 121.6(2) . . ?
C29 C28 N21 120.3(3) . . ?
C29 C28 C212 132.2(3) . . ?
N21 C28 C212 107.5(3) . . ?
C28 C29 C210 124.9(3) . . ?
C28 C29 C26 118.6(3) . . ?
C210 C29 C26 116.3(3) . . ?
O21 C210 O22 122.7(3) . . ?
O21 C210 C29 122.6(3) . . ?
O22 C210 C29 114.7(3) . . ?
C28 C212 C213 103.0(3) . . ?
C28 C212 H21G 111.2 . . ?
C213 C212 H21G 111.2 . . ?
C28 C212 H21H 111.2 . . ?
C213 C212 H21H 111.2 . . ?
H21G C212 H21H 109.1 . . ?
C212 C213 C214 103.9(3) . . ?
C212 C213 H21I 111.0 . . ?
C214 C213 H21I 111.0 . . ?
C212 C213 H21J 111.0 . . ?
C214 C213 H21J 111.0 . . ?
H21I C213 H21J 109.0 . . ?
N21 C214 C213 100.5(2) . . ?
N21 C214 C215 112.0(2) . . ?
C213 C214 C215 112.4(3) . . ?
N21 C214 H214 110.5 . . ?
C213 C214 H214 110.5 . . ?
C215 C214 H214 110.5 . . ?
C216 C215 C214 110.2(3) . . ?
C216 C215 H21K 109.6 . . ?
C214 C215 H21K 109.6 . . ?
C216 C215 H21L 109.6 . . ?
C214 C215 H21L 109.6 . . ?
H21K C215 H21L 108.1 . . ?
C217 C216 C215 120.4(5) . . ?
C217 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C216 C217 H21M 120.0 . . ?
C216 C217 H21N 120.0 . . ?
H21M C217 H21N 120.0 . . ?
C27X C26X H26X 119.8 . . ?
C26X C27X H27A 120.0 . . ?
C26X C27X H27B 120.0 . . ?
H27A C27X H27B 120.0 . . ?
C27 N21 C28 122.8(3) . . ?
C27 N21 C214 123.8(3) . . ?
C28 N21 C214 111.9(3) . . ?
C27 N22 C26 125.2(3) . . ?
C27 N22 H22 117.4 . . ?
C26 N22 H22 117.4 . . ?
C310 O32 C311 115.7(3) . . ?
C31 C32 C33 114.6(3) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C32 114.7(3) . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C32 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 114.1(3) . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C34 112.9(3) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N32 C36 C39 108.6(3) . . ?
N32 C36 C35 111.1(3) . . ?
C39 C36 C35 112.8(3) . . ?
N32 C36 H36 108.1 . . ?
C39 C36 H36 108.1 . . ?
C35 C36 H36 108.1 . . ?
N32 C37 N31 116.5(3) . . ?
N32 C37 S31 122.3(3) . . ?
N31 C37 S31 121.2(2) . . ?
C39 C38 N31 121.0(3) . . ?
C39 C38 C314 131.6(3) . . ?
N31 C38 C314 107.4(3) . . ?
C38 C39 C310 125.1(3) . . ?
C38 C39 C36 120.4(3) . . ?
C310 C39 C36 114.5(3) . . ?
O31 C310 O32 122.8(3) . . ?
O31 C310 C39 124.0(3) . . ?
O32 C310 C39 113.2(3) . . ?
N31 C312 C313 100.7(3) . . ?
N31 C312 C315 111.0(3) . . ?
C313 C312 C315 113.1(3) . . ?
N31 C312 H312 110.6 . . ?
C313 C312 H312 110.6 . . ?
C315 C312 H312 110.6 . . ?
C312 C313 C314 103.8(3) . . ?
C312 C313 H31G 111.0 . . ?
C314 C313 H31G 111.0 . . ?
C312 C313 H31H 111.0 . . ?
C314 C313 H31H 111.0 . . ?
H31G C313 H31H 109.0 . . ?
C38 C314 C313 103.1(3) . . ?
C38 C314 H31I 111.1 . . ?
C313 C314 H31I 111.1 . . ?
C38 C314 H31J 111.1 . . ?
C313 C314 H31J 111.1 . . ?
H31I C314 H31J 109.1 . . ?
C316 C315 C312 112.0(4) . . ?
C316 C315 H31K 109.2 . . ?
C312 C315 H31K 109.2 . . ?
C316 C315 H31L 109.2 . . ?
C312 C315 H31L 109.2 . . ?
H31K C315 H31L 107.9 . . ?
C317 C316 C315 119.9(5) . . ?
C317 C316 H316 120.0 . . ?
C315 C316 H316 120.0 . . ?
C316 C317 H31M 120.0 . . ?
C316 C317 H31N 120.0 . . ?
H31M C317 H31N 120.0 . . ?
C37X C36X H36X 119.9 . . ?
C36X C37X H37A 120.0 . . ?
C36X C37X H37B 120.0 . . ?
H37A C37X H37B 120.0 . . ?
C37 N31 C38 122.1(3) . . ?
C37 N31 C312 124.1(3) . . ?
C38 N31 C312 112.0(3) . . ?
C37 N32 C36 126.7(3) . . ?
C37 N32 H32 116.6 . . ?
C36 N32 H32 116.6 . . ?
C410 O42 C411 115.7(3) . . ?
C47 N41 C48 122.9(3) . . ?
C47 N41 C412 124.2(3) . . ?
C48 N41 C412 111.2(3) . . ?
C47 N42 C46 125.2(3) . . ?
C47 N42 H42 117.4 . . ?
C46 N42 H42 117.4 . . ?
C43 C42 C41 116.0(5) . . ?
C43 C42 H42A 108.3 . . ?
C41 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
C41 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C42 C43 C44 114.3(5) . . ?
C42 C43 H43A 108.7 . . ?
C44 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C44 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
C45 C44 C43 118.1(4) . . ?
C45 C44 H44A 107.8 . . ?
C43 C44 H44A 107.8 . . ?
C45 C44 H44B 107.8 . . ?
C43 C44 H44B 107.8 . . ?
H44A C44 H44B 107.1 . . ?
C44 C45 C46 125.7(5) . . ?
C44 C45 H45A 105.9 . . ?
C46 C45 H45A 105.9 . . ?
C44 C45 H45B 105.9 . . ?
C46 C45 H45B 105.9 . . ?
H45A C45 H45B 106.2 . . ?
N42 C46 C45 111.7(3) . . ?
N42 C46 C49 109.7(3) . . ?
C45 C46 C49 114.7(3) . . ?
N42 C46 H46 106.7 . . ?
C45 C46 H46 106.7 . . ?
C49 C46 H46 106.7 . . ?
C43A C42A H42C 110.6 . . ?
C43A C42A H42D 110.6 . . ?
H42C C42A H42D 108.7 . . ?
C44A C43A C42A 107.6(4) . . ?
C44A C43A H43C 110.2 . . ?
C42A C43A H43C 110.2 . . ?
C44A C43A H43D 110.2 . . ?
C42A C43A H43D 110.2 . . ?
H43C C43A H43D 108.5 . . ?
C43A C44A H44C 110.0 . . ?
C43A C44A H44D 110.0 . . ?
H44C C44A H44D 108.4 . . ?
N42 C47 N41 116.2(3) . . ?
N42 C47 S41 122.2(3) . . ?
N41 C47 S41 121.6(3) . . ?
C49 C48 N41 120.2(3) . . ?
C49 C48 C414 132.1(3) . . ?
N41 C48 C414 107.7(3) . . ?
C48 C49 C410 124.4(3) . . ?
C48 C49 C46 119.7(3) . . ?
C410 C49 C46 115.8(3) . . ?
O41 C410 O42 123.0(3) . . ?
O41 C410 C49 122.6(4) . . ?
O42 C410 C49 114.4(3) . . ?
N41 C412 C413 101.4(3) . . ?
N41 C412 C415 110.9(3) . . ?
C413 C412 C415 112.8(3) . . ?
N41 C412 H412 110.5 . . ?
C413 C412 H412 110.5 . . ?
C415 C412 H412 110.5 . . ?
C412 C413 C414 103.2(3) . . ?
C412 C413 H41G 111.1 . . ?
C414 C413 H41G 111.1 . . ?
C412 C413 H41H 111.1 . . ?
C414 C413 H41H 111.1 . . ?
H41G C413 H41H 109.1 . . ?
C48 C414 C413 103.4(3) . . ?
C48 C414 H41I 111.1 . . ?
C413 C414 H41I 111.1 . . ?
C48 C414 H41J 111.1 . . ?
C413 C414 H41J 111.1 . . ?
H41I C414 H41J 109.1 . . ?
C416 C415 C412 109.9(5) . . ?
C416 C415 H41K 109.7 . . ?
C412 C415 H41K 109.7 . . ?
C416 C415 H41L 109.7 . . ?
C412 C415 H41L 109.7 . . ?
H41K C415 H41L 108.2 . . ?
C417 C416 C415 121.2(6) . . ?
C417 C416 H416 119.4 . . ?
C415 C416 H416 119.4 . . ?
C416 C417 H41M 120.0 . . ?
C416 C417 H41N 120.0 . . ?
H41M C417 H41N 120.0 . . ?
C47X C46X H46X 120.1 . . ?
C46X C47X H47A 120.0 . . ?
C46X C47X H47B 120.0 . . ?
H47A C47X H47B 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O11 C110 1.204(4) . ?
O12 C110 1.343(4) . ?
O12 C111 1.451(4) . ?
C11 C12 1.505(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.537(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.519(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.527(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N11 1.470(4) . ?
C16 C17 1.510(4) . ?
C16 H16 1.0000 . ?
C17 C18 1.341(4) . ?
C17 C110 1.471(4) . ?
C18 N12 1.403(4) . ?
C18 C112 1.503(4) . ?
C19 N11 1.336(4) . ?
C19 N12 1.370(4) . ?
C19 S11 1.688(3) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C113 1.530(4) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C113 C114 1.523(5) . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 N12 1.485(4) . ?
C114 C115 1.549(4) . ?
C114 H114 1.0000 . ?
C115 C116 1.481(4) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 C117 1.324(5) . ?
C116 H116 0.9500 . ?
C117 H11M 0.9500 . ?
C117 H11N 0.9500 . ?
C16X C17X 1.330(5) . ?
C16X H16X 0.9500 . ?
C17X H17A 0.9500 . ?
C17X H17B 0.9500 . ?
N11 H11 0.8800 . ?
O21 C210 1.221(4) . ?
O22 C210 1.336(4) . ?
O22 C211 1.448(4) . ?
C21 C22 1.514(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.535(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.505(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.523(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.543(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N22 1.465(4) . ?
C26 C29 1.511(4) . ?
C26 H26 1.0000 . ?
C27 N22 1.331(4) . ?
C27 N21 1.373(4) . ?
C27 S21 1.686(3) . ?
C28 C29 1.348(4) . ?
C28 N21 1.403(4) . ?
C28 C212 1.497(4) . ?
C29 C210 1.466(4) . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C212 C213 1.526(4) . ?
C212 H21G 0.9900 . ?
C212 H21H 0.9900 . ?
C213 C214 1.531(4) . ?
C213 H21I 0.9900 . ?
C213 H21J 0.9900 . ?
C214 N21 1.484(4) . ?
C214 C215 1.543(4) . ?
C214 H214 1.0000 . ?
C215 C216 1.481(4) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 C217 1.331(5) . ?
C216 H216 0.9500 . ?
C217 H21M 0.9500 . ?
C217 H21N 0.9500 . ?
C26X C27X 1.335(5) . ?
C26X H26X 0.9500 . ?
C27X H27A 0.9500 . ?
C27X H27B 0.9500 . ?
N22 H22 0.8800 . ?
O31 C310 1.204(4) . ?
O32 C310 1.347(4) . ?
O32 C311 1.449(4) . ?
C31 C32 1.519(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.523(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.510(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.535(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.531(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N32 1.471(4) . ?
C36 C39 1.508(5) . ?
C36 H36 1.0000 . ?
C37 N32 1.324(4) . ?
C37 N31 1.368(4) . ?
C37 S31 1.697(3) . ?
C38 C39 1.341(5) . ?
C38 N31 1.394(4) . ?
C38 C314 1.507(5) . ?
C39 C310 1.472(5) . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C312 N31 1.483(4) . ?
C312 C313 1.525(5) . ?
C312 C315 1.539(5) . ?
C312 H312 1.0000 . ?
C313 C314 1.533(5) . ?
C313 H31G 0.9900 . ?
C313 H31H 0.9900 . ?
C314 H31I 0.9900 . ?
C314 H31J 0.9900 . ?
C315 C316 1.480(4) . ?
C315 H31K 0.9900 . ?
C315 H31L 0.9900 . ?
C316 C317 1.329(5) . ?
C316 H316 0.9500 . ?
C317 H31M 0.9500 . ?
C317 H31N 0.9500 . ?
C36X C37X 1.333(5) . ?
C36X H36X 0.9500 . ?
C37X H37A 0.9500 . ?
C37X H37B 0.9500 . ?
N32 H32 0.8800 . ?
O41 C410 1.205(4) . ?
O42 C410 1.332(4) . ?
O42 C411 1.454(4) . ?
N41 C47 1.368(4) . ?
N41 C48 1.403(4) . ?
N41 C412 1.482(4) . ?
N42 C47 1.328(4) . ?
N42 C46 1.472(4) . ?
N42 H42 0.8800 . ?
S41 C47 1.691(3) . ?
C41 C42 1.546(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.528(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.528(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.471(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.485(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C49 1.497(5) . ?
C46 H46 1.0000 . ?
C42A C43A 1.580(5) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A C44A 1.514(5) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C48 C49 1.346(4) . ?
C48 C414 1.496(5) . ?
C49 C410 1.477(5) . ?
C411 H41D 0.9800 . ?
C411 H41E 0.9800 . ?
C411 H41F 0.9800 . ?
C412 C413 1.520(5) . ?
C412 C415 1.549(5) . ?
C412 H412 1.0000 . ?
C413 C414 1.539(5) . ?
C413 H41G 0.9900 . ?
C413 H41H 0.9900 . ?
C414 H41I 0.9900 . ?
C414 H41J 0.9900 . ?
C415 C416 1.491(5) . ?
C415 H41K 0.9900 . ?
C415 H41L 0.9900 . ?
C416 C417 1.327(5) . ?
C416 H416 0.9500 . ?
C417 H41M 0.9500 . ?
C417 H41N 0.9500 . ?
C46X C47X 1.333(5) . ?
C46X H46X 0.9500 . ?
C47X H47A 0.9500 . ?
C47X H47B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C12 C13 C14 -68.8(4) . . . . ?
C12 C13 C14 C15 177.0(3) . . . . ?
C13 C14 C15 C16 64.2(4) . . . . ?
C14 C15 C16 N11 58.9(4) . . . . ?
C14 C15 C16 C17 179.8(3) . . . . ?
N11 C16 C17 C18 26.3(4) . . . . ?
C15 C16 C17 C18 -96.0(3) . . . . ?
N11 C16 C17 C110 -159.4(3) . . . . ?
C15 C16 C17 C110 78.3(3) . . . . ?
C110 C17 C18 N12 178.3(3) . . . . ?
C16 C17 C18 N12 -8.0(4) . . . . ?
C110 C17 C18 C112 -2.3(6) . . . . ?
C16 C17 C18 C112 171.4(3) . . . . ?
C111 O12 C110 O11 -3.3(5) . . . . ?
C111 O12 C110 C17 175.8(3) . . . . ?
C18 C17 C110 O11 178.9(3) . . . . ?
C16 C17 C110 O11 4.9(5) . . . . ?
C18 C17 C110 O12 -0.2(5) . . . . ?
C16 C17 C110 O12 -174.2(3) . . . . ?
C17 C18 C112 C113 -159.6(3) . . . . ?
N12 C18 C112 C113 19.9(3) . . . . ?
C18 C112 C113 C114 -34.3(3) . . . . ?
C112 C113 C114 N12 34.9(3) . . . . ?
C112 C113 C114 C115 -84.7(3) . . . . ?
N12 C114 C115 C116 149.1(3) . . . . ?
C113 C114 C115 C116 -98.1(4) . . . . ?
C114 C115 C116 C117 103.4(6) . . . . ?
N11 C19 N12 C18 6.5(4) . . . . ?
S11 C19 N12 C18 -172.9(2) . . . . ?
N11 C19 N12 C114 172.3(3) . . . . ?
S11 C19 N12 C114 -7.0(4) . . . . ?
C17 C18 N12 C19 -10.6(4) . . . . ?
C112 C18 N12 C19 169.9(3) . . . . ?
C17 C18 N12 C114 -177.9(3) . . . . ?
C112 C18 N12 C114 2.6(3) . . . . ?
C113 C114 N12 C19 168.9(3) . . . . ?
C115 C114 N12 C19 -71.0(4) . . . . ?
C113 C114 N12 C18 -23.8(3) . . . . ?
C115 C114 N12 C18 96.2(3) . . . . ?
N12 C19 N11 C16 17.1(4) . . . . ?
S11 C19 N11 C16 -163.6(2) . . . . ?
C17 C16 N11 C19 -32.4(4) . . . . ?
C15 C16 N11 C19 89.4(4) . . . . ?
C21 C22 C23 C24 -177.6(3) . . . . ?
C22 C23 C24 C25 170.7(3) . . . . ?
C23 C24 C25 C26 67.7(4) . . . . ?
C24 C25 C26 N22 59.1(4) . . . . ?
C24 C25 C26 C29 179.2(3) . . . . ?
N21 C28 C29 C210 177.9(3) . . . . ?
C212 C28 C29 C210 -3.3(5) . . . . ?
N21 C28 C29 C26 -8.7(4) . . . . ?
C212 C28 C29 C26 170.2(3) . . . . ?
N22 C26 C29 C28 28.2(4) . . . . ?
C25 C26 C29 C28 -93.2(3) . . . . ?
N22 C26 C29 C210 -157.8(3) . . . . ?
C25 C26 C29 C210 80.8(3) . . . . ?
C211 O22 C210 O21 -5.6(5) . . . . ?
C211 O22 C210 C29 175.2(3) . . . . ?
C28 C29 C210 O21 175.3(3) . . . . ?
C26 C29 C210 O21 1.7(4) . . . . ?
C28 C29 C210 O22 -5.5(4) . . . . ?
C26 C29 C210 O22 -179.1(3) . . . . ?
C29 C28 C212 C213 -159.3(3) . . . . ?
N21 C28 C212 C213 19.6(3) . . . . ?
C28 C212 C213 C214 -34.0(3) . . . . ?
C212 C213 C214 N21 34.7(3) . . . . ?
C212 C213 C214 C215 -84.4(3) . . . . ?
N21 C214 C215 C216 157.4(3) . . . . ?
C213 C214 C215 C216 -90.4(4) . . . . ?
C214 C215 C216 C217 111.4(6) . . . . ?
N22 C27 N21 C28 7.8(4) . . . . ?
S21 C27 N21 C28 -171.6(2) . . . . ?
N22 C27 N21 C214 172.6(3) . . . . ?
S21 C27 N21 C214 -6.8(4) . . . . ?
C29 C28 N21 C27 -11.6(4) . . . . ?
C212 C28 N21 C27 169.3(3) . . . . ?
C29 C28 N21 C214 -178.0(3) . . . . ?
C212 C28 N21 C214 2.9(3) . . . . ?
C213 C214 N21 C27 169.9(3) . . . . ?
C215 C214 N21 C27 -70.6(4) . . . . ?
C213 C214 N21 C28 -23.9(3) . . . . ?
C215 C214 N21 C28 95.6(3) . . . . ?
N21 C27 N22 C26 17.4(4) . . . . ?
S21 C27 N22 C26 -163.2(2) . . . . ?
C29 C26 N22 C27 -34.3(4) . . . . ?
C25 C26 N22 C27 86.4(4) . . . . ?
C31 C32 C33 C34 -62.0(5) . . . . ?
C32 C33 C34 C35 -177.6(3) . . . . ?
C33 C34 C35 C36 -172.4(3) . . . . ?
C34 C35 C36 N32 -65.2(4) . . . . ?
C34 C35 C36 C39 172.6(3) . . . . ?
N31 C38 C39 C310 -174.5(3) . . . . ?
C314 C38 C39 C310 5.2(5) . . . . ?
N31 C38 C39 C36 6.6(4) . . . . ?
C314 C38 C39 C36 -173.7(3) . . . . ?
N32 C36 C39 C38 -20.6(4) . . . . ?
C35 C36 C39 C38 103.0(3) . . . . ?
N32 C36 C39 C310 160.4(3) . . . . ?
C35 C36 C39 C310 -76.0(3) . . . . ?
C311 O32 C310 O31 1.6(5) . . . . ?
C311 O32 C310 C39 179.8(3) . . . . ?
C38 C39 C310 O31 -178.6(3) . . . . ?
C36 C39 C310 O31 0.3(5) . . . . ?
C38 C39 C310 O32 3.2(4) . . . . ?
C36 C39 C310 O32 -177.9(3) . . . . ?
N31 C312 C313 C314 -34.9(3) . . . . ?
C315 C312 C313 C314 83.6(3) . . . . ?
C39 C38 C314 C313 163.2(3) . . . . ?
N31 C38 C314 C313 -17.1(3) . . . . ?
C312 C313 C314 C38 32.5(3) . . . . ?
N31 C312 C315 C316 -161.5(4) . . . . ?
C313 C312 C315 C316 86.2(4) . . . . ?
C312 C315 C316 C317 -110.8(7) . . . . ?
N32 C37 N31 C38 -6.4(4) . . . . ?
S31 C37 N31 C38 172.4(2) . . . . ?
N32 C37 N31 C312 -170.1(3) . . . . ?
S31 C37 N31 C312 8.7(4) . . . . ?
C39 C38 N31 C37 8.7(4) . . . . ?
C314 C38 N31 C37 -171.1(3) . . . . ?
C39 C38 N31 C312 174.2(3) . . . . ?
C314 C38 N31 C312 -5.6(3) . . . . ?
C313 C312 N31 C37 -169.1(3) . . . . ?
C315 C312 N31 C37 70.9(4) . . . . ?
C313 C312 N31 C38 25.8(3) . . . . ?
C315 C312 N31 C38 -94.2(3) . . . . ?
N31 C37 N32 C36 -12.0(5) . . . . ?
S31 C37 N32 C36 169.2(2) . . . . ?
C39 C36 N32 C37 24.5(4) . . . . ?
C35 C36 N32 C37 -100.1(4) . . . . ?
C41 C42 C43 C44 122.4(9) . . . . ?
C42 C43 C44 C45 176.6(7) . . . . ?
C43 C44 C45 C46 -105.5(8) . . . . ?
C47 N42 C46 C45 -99.8(4) . . . . ?
C47 N42 C46 C49 28.6(5) . . . . ?
C44 C45 C46 N42 -43.2(6) . . . . ?
C44 C45 C46 C49 -168.8(5) . . . . ?
C46 N42 C47 N41 -15.2(5) . . . . ?
C46 N42 C47 S41 166.5(3) . . . . ?
C48 N41 C47 N42 -5.5(5) . . . . ?
C412 N41 C47 N42 -169.1(3) . . . . ?
C48 N41 C47 S41 172.8(2) . . . . ?
C412 N41 C47 S41 9.1(4) . . . . ?
C47 N41 C48 C49 9.3(5) . . . . ?
C412 N41 C48 C49 174.8(3) . . . . ?
C47 N41 C48 C414 -171.1(3) . . . . ?
C412 N41 C48 C414 -5.6(3) . . . . ?
N41 C48 C49 C410 -176.0(3) . . . . ?
C414 C48 C49 C410 4.5(6) . . . . ?
N41 C48 C49 C46 6.9(5) . . . . ?
C414 C48 C49 C46 -172.5(3) . . . . ?
N42 C46 C49 C48 -23.1(4) . . . . ?
C45 C46 C49 C48 103.5(4) . . . . ?
N42 C46 C49 C410 159.6(3) . . . . ?
C45 C46 C49 C410 -73.7(4) . . . . ?
C411 O42 C410 O41 2.6(5) . . . . ?
C411 O42 C410 C49 -177.7(3) . . . . ?
C48 C49 C410 O41 -179.5(4) . . . . ?
C46 C49 C410 O41 -2.3(5) . . . . ?
C48 C49 C410 O42 0.8(5) . . . . ?
C46 C49 C410 O42 177.9(3) . . . . ?
C47 N41 C412 C413 -168.6(3) . . . . ?
C48 N41 C412 C413 26.1(3) . . . . ?
C47 N41 C412 C415 71.4(4) . . . . ?
C48 N41 C412 C415 -94.0(3) . . . . ?
N41 C412 C413 C414 -35.1(3) . . . . ?
C415 C412 C413 C414 83.6(3) . . . . ?
C49 C48 C414 C413 162.4(3) . . . . ?
N41 C48 C414 C413 -17.2(3) . . . . ?
C412 C413 C414 C48 32.6(3) . . . . ?
N41 C412 C415 C416 176.0(4) . . . . ?
C413 C412 C415 C416 63.0(5) . . . . ?
C412 C415 C416 C417 118.8(10) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139190216
