#------------------------------------------------------------------------------
#$Date: 2022-01-29 05:00:37 +0200 (Sat, 29 Jan 2022) $
#$Revision: 272343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/40/2244021.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_2244021
loop_
_publ_author_name
'Mohamed, Shaaban K.'
'Bakhite, Etify A.'
'Çelikesir, Sevim Türktekin'
'Abdu-Allah, Hajjaj H. M.'
'Akkurt, Mehmet'
'Ibrahim, Omaima F.'
'Mague, Joel T.'
'Al-Waleedy, Safiyyah A. H.'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 5-acetyl-3-amino-6-methyl-N-phenyl-4-[(E)-2-phenylethenyl]thieno[2,3-b]pyridine-2-carboxamide
;
_journal_coeditor_code           WM5633
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              225
_journal_page_last               230
_journal_paper_doi               10.1107/S2056989022000743
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C25 H21 N3 O2 S'
_chemical_formula_moiety         'C25 H21 N3 O2 S'
_chemical_formula_sum            'C25 H21 N3 O2 S'
_chemical_formula_weight         427.51
_chemical_name_systematic
5-Acetyl-3-amino-6-methyl-N-phenyl-4-[(E)-2-phenylethenyl]thieno[2,3-b]pyridine-2-carboxamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.3230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.2782(5)
_cell_length_b                   19.1455(6)
_cell_length_c                   24.6978(7)
_cell_measurement_reflns_used    9118
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.5549
_cell_measurement_theta_min      4.2788
_cell_volume                     8590.3(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT  (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012), OLEX2 (Dolomanov et
al.,
2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65284
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         74.726
_diffrn_reflns_theta_min         2.927
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.391
_refine_ls_extinction_coef       0.00063(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         17176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0433
_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)+(0.0485P)²+4.7725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                14297
_reflns_number_total             17176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5633sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2244021
_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   0.554
_shelx_estimated_absorpt_t_max   0.819
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.62520(3) 0.30624(2) 0.17394(2) 0.03185(10) Uani d 1 . .
O O1 0.55039(8) 0.58307(7) 0.31695(6) 0.0421(3) Uani d 1 . .
O O2 0.64768(8) 0.14490(7) 0.27516(5) 0.0406(3) Uani d 1 . .
N N1 0.58071(8) 0.43773(8) 0.18463(6) 0.0300(3) Uani d 1 . .
N N2 0.59334(9) 0.25628(8) 0.32483(6) 0.0324(3) Uani d 1 . .
H H2A 0.615181 0.213520 0.327535 0.039 Uiso d 1 . .
H H2B 0.600892 0.286081 0.353598 0.039 Uiso d 1 . .
N N3 0.67707(8) 0.15460(8) 0.18797(6) 0.0320(3) Uani d 1 . .
H H3A 0.675877 0.183762 0.158792 0.038 Uiso d 1 . .
C C1 0.55522(10) 0.48828(9) 0.21497(7) 0.0308(4) Uani d 1 . .
C C2 0.53820(10) 0.47654(9) 0.26873(7) 0.0300(4) Uani d 1 . .
C C3 0.54733(9) 0.41048(9) 0.29249(7) 0.0281(3) Uani d 1 . .
C C4 0.57713(9) 0.35781(9) 0.26157(7) 0.0264(3) Uani d 1 . .
C C5 0.59141(9) 0.37510(9) 0.20844(7) 0.0279(3) Uani d 1 . .
C C6 0.54387(12) 0.55831(10) 0.18774(8) 0.0416(4) Uani d 1 . .
H H6A 0.492551 0.572890 0.188234 0.062 Uiso calc 1 . .
H H6B 0.555166 0.554896 0.149948 0.062 Uiso calc 1 . .
H H6C 0.576490 0.592769 0.207279 0.062 Uiso calc 1 . .
C C7 0.50914(11) 0.53688(10) 0.29932(7) 0.0330(4) Uani d 1 . .
C C8 0.42847(11) 0.53794(11) 0.30383(9) 0.0414(4) Uani d 1 . .
H H8A 0.412776 0.491869 0.315429 0.062 Uiso calc 1 . .
H H8B 0.401883 0.549543 0.268329 0.062 Uiso calc 1 . .
H H8C 0.417730 0.573094 0.330690 0.062 Uiso calc 1 . .
C C9 0.52653(10) 0.39531(10) 0.34737(7) 0.0304(4) Uani d 1 . .
H H9 0.494318 0.357032 0.350899 0.037 Uiso calc 1 . .
C C10 0.54946(10) 0.43121(10) 0.39249(7) 0.0314(4) Uani d 1 . .
H H10 0.580706 0.470164 0.388737 0.038 Uiso calc 1 . .
C C11 0.53033(10) 0.41539(10) 0.44731(7) 0.0324(4) Uani d 1 . .
C C12 0.57324(12) 0.44375(11) 0.49233(8) 0.0388(4) Uani d 1 . .
H H12 0.613478 0.473367 0.486868 0.047 Uiso calc 1 . .
C C13 0.55781(14) 0.42920(12) 0.54475(8) 0.0476(5) Uani d 1 . .
H H13 0.587936 0.448134 0.575009 0.057 Uiso calc 1 . .
C C14 0.49904(15) 0.38746(12) 0.55313(8) 0.0509(6) Uani d 1 . .
H H14 0.488555 0.377599 0.589171 0.061 Uiso calc 1 . .
C C15 0.45492(14) 0.35963(12) 0.50907(9) 0.0490(5) Uani d 1 . .
H H15 0.413865 0.331271 0.514885 0.059 Uiso calc 1 . .
C C16 0.47095(12) 0.37335(11) 0.45647(8) 0.0391(4) Uani d 1 . .
H H16 0.440982 0.353784 0.426397 0.047 Uiso calc 1 . .
C C17 0.59831(9) 0.28651(9) 0.27486(7) 0.0269(3) Uani d 1 . .
C C18 0.62344(9) 0.25232(9) 0.23108(7) 0.0292(4) Uani d 1 . .
C C19 0.64993(9) 0.18031(10) 0.23342(7) 0.0307(4) Uani d 1 . .
C C20 0.70776(10) 0.08771(10) 0.18143(7) 0.0314(4) Uani d 1 . .
C C21 0.72491(11) 0.04053(11) 0.22391(8) 0.0399(4) Uani d 1 . .
H H21 0.715616 0.052318 0.259885 0.048 Uiso calc 1 . .
C C22 0.75559(12) -0.02373(11) 0.21350(9) 0.0426(5) Uani d 1 . .
H H22 0.767168 -0.055687 0.242608 0.051 Uiso calc 1 . .
C C23 0.76955(12) -0.04196(11) 0.16166(9) 0.0442(5) Uani d 1 . .
H H23 0.790212 -0.086241 0.154953 0.053 Uiso calc 1 . .
C C24 0.75326(14) 0.00458(13) 0.11987(9) 0.0527(6) Uani d 1 . .
H H24 0.762728 -0.007587 0.084008 0.063 Uiso calc 1 . .
C C25 0.72304(13) 0.06933(12) 0.12953(8) 0.0457(5) Uani d 1 . .
H H25 0.712741 0.101362 0.100306 0.055 Uiso calc 1 . .
S S2 0.03954(3) 0.33246(3) 0.57578(2) 0.04351(13) Uani d 1 . .
O O3 0.32420(9) 0.25977(11) 0.43995(7) 0.0637(5) Uani d 1 . .
O O4 -0.09694(9) 0.43274(9) 0.46759(6) 0.0517(4) Uani d 1 . .
N N4 0.16909(9) 0.27160(10) 0.57169(6) 0.0387(4) Uani d 1 . .
N N5 0.01371(10) 0.37310(11) 0.41885(6) 0.0463(4) Uani d 1 . .
H H5A -0.020564 0.407740 0.416974 0.056 Uiso d 1 . .
H H5B 0.047379 0.373820 0.394320 0.056 Uiso d 1 . .
N N6 -0.09656(9) 0.42275(9) 0.55974(6) 0.0385(4) Uani d 1 . .
H H6D -0.073302 0.401715 0.589899 0.046 Uiso d 1 . .
C C26 0.22238(10) 0.24755(11) 0.54371(7) 0.0369(4) Uani d 1 . .
C C27 0.21831(10) 0.25353(10) 0.48685(7) 0.0331(4) Uani d 1 . .
C C28 0.15804(10) 0.28521(11) 0.45707(7) 0.0346(4) Uani d 1 . .
C C29 0.10163(10) 0.31114(10) 0.48631(7) 0.0298(4) Uani d 1 . .
C C30 0.11108(10) 0.30046(10) 0.54284(7) 0.0331(4) Uani d 1 . .
C C31 0.28697(13) 0.21482(16) 0.57694(9) 0.0592(7) Uani d 1 . .
H H31A 0.288331 0.230208 0.614884 0.089 Uiso calc 1 . .
H H31B 0.332503 0.228994 0.562430 0.089 Uiso calc 1 . .
H H31C 0.282312 0.163852 0.575239 0.089 Uiso calc 1 . .
C C32 0.27920(11) 0.22264(13) 0.45800(7) 0.0431(5) Uani d 1 . .
C C33 0.28079(16) 0.14500(16) 0.45355(13) 0.0716(8) Uani d 1 . .
H H33A 0.308692 0.125409 0.486193 0.107 Uiso calc 1 . .
H H33B 0.304358 0.131671 0.421304 0.107 Uiso calc 1 . .
H H33C 0.230343 0.126882 0.450211 0.107 Uiso calc 1 . .
C C34 0.15891(12) 0.28910(13) 0.39694(8) 0.0449(5) Uani d 1 . .
H H34 0.201552 0.308062 0.383690 0.054 Uiso calc 1 . .
C C35 0.10510(12) 0.26828(12) 0.36074(8) 0.0422(5) Uani d 1 . .
H H35 0.059907 0.256078 0.373944 0.051 Uiso calc 1 . .
C C36 0.10852(12) 0.26214(11) 0.30152(8) 0.0396(4) Uani d 1 . .
C C37 0.17197(12) 0.27616(12) 0.27676(8) 0.0449(5) Uani d 1 . .
H H37 0.214360 0.294217 0.297862 0.054 Uiso calc 1 . .
C C38 0.17354(12) 0.26388(14) 0.22140(8) 0.0514(6) Uani d 1 . .
H H38 0.216954 0.273184 0.204739 0.062 Uiso calc 1 . .
C C39 0.11155(12) 0.23804(12) 0.19073(8) 0.0425(5) Uani d 1 . .
H H39 0.112564 0.228469 0.153073 0.051 Uiso calc 1 . .
C C40 0.04855(12) 0.22627(11) 0.21489(8) 0.0417(5) Uani d 1 . .
H H40 0.005492 0.210072 0.193532 0.050 Uiso calc 1 . .
C C41 0.04721(12) 0.23769(11) 0.26968(9) 0.0423(5) Uani d 1 . .
H H41 0.003374 0.228602 0.285860 0.051 Uiso calc 1 . .
C C42 0.03557(10) 0.35116(10) 0.47085(7) 0.0333(4) Uani d 1 . .
C C43 -0.00274(10) 0.36595(10) 0.51460(7) 0.0338(4) Uani d 1 . .
C C44 -0.06858(11) 0.40936(11) 0.51163(8) 0.0369(4) Uani d 1 . .
C C45 -0.15844(11) 0.46469(11) 0.56711(8) 0.0406(4) Uani d 1 . .
C C46 -0.19320(13) 0.45263(16) 0.61369(9) 0.0573(6) Uani d 1 . .
H H46 -0.176193 0.416450 0.638244 0.069 Uiso calc 1 . .
C C47 -0.25276(14) 0.49358(18) 0.62416(11) 0.0707(8) Uani d 1 . .
H H47 -0.275922 0.485663 0.656211 0.085 Uiso calc 1 . .
C C48 -0.27856(14) 0.54561(16) 0.58849(12) 0.0647(7) Uani d 1 . .
H H48 -0.319212 0.573612 0.595885 0.078 Uiso calc 1 . .
C C49 -0.24488(13) 0.55661(13) 0.54207(12) 0.0570(6) Uani d 1 . .
H H49 -0.263306 0.591860 0.517132 0.068 Uiso calc 1 . .
C C50 -0.18451(12) 0.51725(11) 0.53093(10) 0.0473(5) Uani d 1 . .
H H50 -0.161260 0.526015 0.499054 0.057 Uiso calc 1 . .
S S3 0.41314(3) 0.24335(2) 0.18027(2) 0.03262(10) Uani d 1 . .
O O5 0.55494(9) -0.03140(9) 0.31956(7) 0.0561(4) Uani d 1 . .
O O6 0.34405(8) 0.37124(7) 0.28995(5) 0.0366(3) Uani d 1 . .
N N7 0.46504(9) 0.11366(8) 0.18421(6) 0.0331(3) Uani d 1 . .
N N8 0.38422(9) 0.24697(9) 0.33573(6) 0.0358(4) Uani d 1 . .
H H8D 0.363500 0.289773 0.338965 0.043 Uiso d 1 . .
H H8E 0.390783 0.218293 0.360412 0.043 Uiso d 1 . .
N N9 0.33751(8) 0.38233(8) 0.19765(6) 0.0318(3) Uani d 1 . .
H H9A 0.344208 0.362128 0.165217 0.038 Uiso d 1 . .
C C51 0.48351(10) 0.05531(10) 0.21191(7) 0.0337(4) Uani d 1 . .
C C52 0.47698(10) 0.04870(10) 0.26806(7) 0.0322(4) Uani d 1 . .
C C53 0.45350(10) 0.10456(9) 0.29802(7) 0.0300(4) Uani d 1 . .
C C54 0.43342(9) 0.16649(9) 0.26909(7) 0.0270(3) Uani d 1 . .
C C55 0.44097(9) 0.16667(9) 0.21287(7) 0.0285(3) Uani d 1 . .
C C56 0.51391(14) -0.00244(12) 0.17965(9) 0.0495(5) Uani d 1 . .
H H56A 0.494565 -0.047394 0.190622 0.074 Uiso calc 1 . .
H H56B 0.567744 -0.002688 0.186584 0.074 Uiso calc 1 . .
H H56C 0.499232 0.005148 0.140725 0.074 Uiso calc 1 . .
C C57 0.49572(11) -0.02065(10) 0.29534(8) 0.0375(4) Uani d 1 . .
C C58 0.43791(16) -0.07515(13) 0.28970(14) 0.0694(8) Uani d 1 . .
H H58A 0.402642 -0.066499 0.316094 0.104 Uiso calc 1 . .
H H58B 0.460575 -0.121146 0.296565 0.104 Uiso calc 1 . .
H H58C 0.412261 -0.073868 0.252722 0.104 Uiso calc 1 . .
C C59 0.44971(11) 0.09547(10) 0.35740(7) 0.0351(4) Uani d 1 . .
H H59 0.420414 0.058376 0.368735 0.042 Uiso calc 1 . .
C C60 0.48473(10) 0.13597(10) 0.39578(7) 0.0348(4) Uani d 1 . .
H H60 0.514138 0.172461 0.383629 0.042 Uiso calc 1 . .
C C61 0.48267(10) 0.13014(11) 0.45512(7) 0.0351(4) Uani d 1 . .
C C62 0.51007(11) 0.18508(13) 0.48754(8) 0.0441(5) Uani d 1 . .
H H62 0.532423 0.223576 0.471510 0.053 Uiso calc 1 . .
C C63 0.50531(14) 0.18468(14) 0.54312(9) 0.0538(6) Uani d 1 . .
H H63 0.524141 0.222977 0.564808 0.065 Uiso calc 1 . .
C C64 0.47365(14) 0.12944(14) 0.56708(8) 0.0526(6) Uani d 1 . .
H H64 0.469875 0.129730 0.605133 0.063 Uiso calc 1 . .
C C65 0.44757(17) 0.07403(15) 0.53596(10) 0.0637(7) Uani d 1 . .
H H65 0.426479 0.035234 0.552525 0.076 Uiso calc 1 . .
C C66 0.45179(16) 0.07417(13) 0.47981(9) 0.0562(6) Uani d 1 . .
H H66 0.433295 0.035497 0.458403 0.067 Uiso calc 1 . .
C C67 0.40131(9) 0.23191(9) 0.28491(7) 0.0275(3) Uani d 1 . .
C C68 0.38802(9) 0.27729(9) 0.24124(7) 0.0285(3) Uani d 1 . .
C C69 0.35528(9) 0.34646(9) 0.24508(7) 0.0295(4) Uani d 1 . .
C C70 0.31164(10) 0.45239(10) 0.19555(7) 0.0326(4) Uani d 1 . .
C C71 0.25865(11) 0.47501(11) 0.22759(8) 0.0394(4) Uani d 1 . .
H H71 0.237517 0.443184 0.250946 0.047 Uiso calc 1 . .
C C72 0.23663(12) 0.54441(12) 0.22536(9) 0.0483(5) Uani d 1 . .
H H72 0.200382 0.559884 0.247398 0.058 Uiso calc 1 . .
C C73 0.26680(14) 0.59137(12) 0.19145(10) 0.0528(6) Uani d 1 . .
H H73 0.251683 0.638872 0.190318 0.063 Uiso calc 1 . .
C C74 0.31914(14) 0.56837(12) 0.15928(10) 0.0535(6) Uani d 1 . .
H H74 0.340186 0.600310 0.135956 0.064 Uiso calc 1 . .
C C75 0.34120(12) 0.49912(11) 0.16073(8) 0.0421(5) Uani d 1 . .
H H75 0.376527 0.483546 0.137950 0.051 Uiso calc 1 . .
S S4 0.96809(2) 0.10829(3) 0.58282(2) 0.03352(11) Uani d 1 . .
O O7 0.66763(8) 0.24504(8) 0.44738(6) 0.0469(4) Uani d 1 . .
O O8 1.10998(8) 0.08556(9) 0.47378(6) 0.0525(4) Uani d 1 . .
N N10 0.83433(8) 0.16708(9) 0.57761(6) 0.0320(3) Uani d 1 . .
N N11 0.99537(9) 0.16551(9) 0.43311(6) 0.0394(4) Uani d 1 . .
H H11A 1.035436 0.139938 0.426578 0.047 Uiso d 1 . .
H H11B 0.958515 0.174776 0.406215 0.047 Uiso d 1 . .
N N12 1.11828(8) 0.04831(9) 0.56184(7) 0.0361(3) Uani d 1 . .
H H12A 1.100106 0.051922 0.594580 0.043 Uiso d 1 . .
C C76 0.77995(10) 0.20337(11) 0.55000(7) 0.0338(4) Uani d 1 . .
C C77 0.78529(10) 0.22969(10) 0.49697(7) 0.0305(4) Uani d 1 . .
C C78 0.84814(9) 0.21799(9) 0.47142(7) 0.0283(3) Uani d 1 . .
C C79 0.90435(9) 0.17761(9) 0.49958(7) 0.0280(3) Uani d 1 . .
C C80 0.89395(9) 0.15499(9) 0.55204(7) 0.0289(3) Uani d 1 . .
C C81 0.71284(12) 0.21607(14) 0.57828(8) 0.0506(6) Uani d 1 . .
H H81A 0.714743 0.186665 0.610886 0.076 Uiso calc 1 . .
H H81B 0.668763 0.204530 0.553632 0.076 Uiso calc 1 . .
H H81C 0.711063 0.265330 0.588846 0.076 Uiso calc 1 . .
C C82 0.72317(10) 0.27253(11) 0.46837(7) 0.0341(4) Uani d 1 . .
C C83 0.73380(13) 0.34962(12) 0.46793(11) 0.0520(6) Uani d 1 . .
H H83A 0.734134 0.367835 0.505044 0.078 Uiso calc 1 . .
H H83B 0.693495 0.371266 0.444304 0.078 Uiso calc 1 . .
H H83C 0.780772 0.360506 0.454169 0.078 Uiso calc 1 . .
C C84 0.85655(10) 0.24714(10) 0.41675(7) 0.0316(4) Uani d 1 . .
H H84 0.890110 0.284669 0.414592 0.038 Uiso calc 1 . .
C C85 0.82008(10) 0.22411(10) 0.37049(7) 0.0323(4) Uani d 1 . .
H H85 0.783976 0.188765 0.372410 0.039 Uiso calc 1 . .
C C86 0.83325(9) 0.25100(10) 0.31645(7) 0.0310(4) Uani d 1 . .
C C87 0.82741(10) 0.20614(11) 0.27184(7) 0.0367(4) Uani d 1 . .
H H87 0.811175 0.159488 0.275900 0.044 Uiso calc 1 . .
C C88 0.84504(11) 0.22879(13) 0.22153(8) 0.0438(5) Uani d 1 . .
H H88 0.842385 0.197287 0.191656 0.053 Uiso calc 1 . .
C C89 0.86645(11) 0.29714(13) 0.21487(8) 0.0453(5) Uani d 1 . .
H H89 0.878778 0.312654 0.180487 0.054 Uiso calc 1 . .
C C90 0.86990(12) 0.34285(12) 0.25827(8) 0.0433(5) Uani d 1 . .
H H90 0.883050 0.390254 0.253365 0.052 Uiso calc 1 . .
C C91 0.85428(11) 0.31998(11) 0.30899(8) 0.0381(4) Uani d 1 . .
H H91 0.857941 0.351528 0.338851 0.046 Uiso calc 1 . .
C C92 0.97321(9) 0.15270(10) 0.48329(7) 0.0297(4) Uani d 1 . .
C C93 1.01328(10) 0.11581(10) 0.52398(7) 0.0323(4) Uani d 1 . .
C C94 1.08387(10) 0.08226(11) 0.51783(8) 0.0356(4) Uani d 1 . .
C C95 1.18535(10) 0.01034(10) 0.56321(8) 0.0352(4) Uani d 1 . .
C C96 1.22618(12) 0.00083(13) 0.61333(9) 0.0480(5) Uani d 1 . .
H H96 1.209688 0.020722 0.645068 0.058 Uiso calc 1 . .
C C97 1.29099(12) -0.03754(15) 0.61753(11) 0.0573(6) Uani d 1 . .
H H97 1.318522 -0.043966 0.652093 0.069 Uiso calc 1 . .
C C98 1.31539(12) -0.06623(13) 0.57180(11) 0.0556(6) Uani d 1 . .
H H98 1.359673 -0.092601 0.574634 0.067 Uiso calc 1 . .
C C99 1.27543(13) -0.05655(12) 0.52205(11) 0.0528(6) Uani d 1 . .
H H99 1.292817 -0.075870 0.490422 0.063 Uiso calc 1 . .
C C100 1.20983(12) -0.01894(11) 0.51702(9) 0.0445(5) Uani d 1 . .
H H100 1.182166 -0.013380 0.482413 0.053 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C5 S1 C18 . . 90.75(8) ?
C1 N1 C5 . . 116.36(15) ?
C17 N2 H2A . . 111.9 ?
C17 N2 H2B . . 114.7 ?
H2A N2 H2B . . 118.6 ?
C19 N3 C20 . . 127.14(16) ?
C19 N3 H3A . . 116.7 ?
C20 N3 H3A . . 116.1 ?
N1 C1 C2 . . 122.45(16) ?
N1 C1 C6 . . 115.68(16) ?
C2 C1 C6 . . 121.85(17) ?
C3 C2 C1 . . 120.65(16) ?
C3 C2 C7 . . 121.03(16) ?
C1 C2 C7 . . 118.32(16) ?
C2 C3 C4 . . 117.10(15) ?
C2 C3 C9 . . 122.21(16) ?
C4 C3 C9 . . 120.69(16) ?
C5 C4 C3 . . 117.37(16) ?
C5 C4 C17 . . 111.20(15) ?
C3 C4 C17 . . 131.42(15) ?
N1 C5 C4 . . 125.97(16) ?
N1 C5 S1 . . 120.74(13) ?
C4 C5 S1 . . 113.30(13) ?
C1 C6 H6A . . 109.5 ?
C1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
O1 C7 C8 . . 123.00(18) ?
O1 C7 C2 . . 119.96(17) ?
C8 C7 C2 . . 116.97(16) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C3 . . 125.12(17) ?
C10 C9 H9 . . 117.4 ?
C3 C9 H9 . . 117.4 ?
C9 C10 C11 . . 125.34(18) ?
C9 C10 H10 . . 117.3 ?
C11 C10 H10 . . 117.3 ?
C16 C11 C12 . . 118.37(17) ?
C16 C11 C10 . . 122.68(17) ?
C12 C11 C10 . . 118.96(18) ?
C13 C12 C11 . . 120.8(2) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C14 C13 C12 . . 120.1(2) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C13 C14 C15 . . 120.1(2) ?
C13 C14 H14 . . 119.9 ?
C15 C14 H14 . . 119.9 ?
C14 C15 C16 . . 119.8(2) ?
C14 C15 H15 . . 120.1 ?
C16 C15 H15 . . 120.1 ?
C15 C16 C11 . . 120.75(19) ?
C15 C16 H16 . . 119.6 ?
C11 C16 H16 . . 119.6 ?
N2 C17 C18 . . 124.20(16) ?
N2 C17 C4 . . 123.94(15) ?
C18 C17 C4 . . 111.85(15) ?
C17 C18 C19 . . 123.53(16) ?
C17 C18 S1 . . 112.81(13) ?
C19 C18 S1 . . 123.56(13) ?
O2 C19 N3 . . 122.30(17) ?
O2 C19 C18 . . 120.57(16) ?
N3 C19 C18 . . 117.13(16) ?
C25 C20 C21 . . 118.67(18) ?
C25 C20 N3 . . 117.25(17) ?
C21 C20 N3 . . 124.06(16) ?
C22 C21 C20 . . 119.81(19) ?
C22 C21 H21 . . 120.1 ?
C20 C21 H21 . . 120.1 ?
C23 C22 C21 . . 121.1(2) ?
C23 C22 H22 . . 119.4 ?
C21 C22 H22 . . 119.4 ?
C24 C23 C22 . . 119.2(2) ?
C24 C23 H23 . . 120.4 ?
C22 C23 H23 . . 120.4 ?
C23 C24 C25 . . 120.6(2) ?
C23 C24 H24 . . 119.7 ?
C25 C24 H24 . . 119.7 ?
C20 C25 C24 . . 120.6(2) ?
C20 C25 H25 . . 119.7 ?
C24 C25 H25 . . 119.7 ?
C30 S2 C43 . . 90.49(9) ?
C30 N4 C26 . . 116.71(15) ?
C42 N5 H5A . . 113.6 ?
C42 N5 H5B . . 118.7 ?
H5A N5 H5B . . 117.9 ?
C44 N6 C45 . . 126.74(17) ?
C44 N6 H6D . . 116.3 ?
C45 N6 H6D . . 117.0 ?
N4 C26 C27 . . 121.87(17) ?
N4 C26 C31 . . 115.84(16) ?
C27 C26 C31 . . 122.28(17) ?
C28 C27 C26 . . 121.02(17) ?
C28 C27 C32 . . 120.20(16) ?
C26 C27 C32 . . 118.74(17) ?
C27 C28 C29 . . 117.52(16) ?
C27 C28 C34 . . 116.96(17) ?
C29 C28 C34 . . 125.52(17) ?
C30 C29 C28 . . 116.16(16) ?
C30 C29 C42 . . 110.35(16) ?
C28 C29 C42 . . 133.38(16) ?
N4 C30 C29 . . 126.64(17) ?
N4 C30 S2 . . 119.69(13) ?
C29 C30 S2 . . 113.61(14) ?
C26 C31 H31A . . 109.5 ?
C26 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C26 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
O3 C32 C33 . . 122.7(2) ?
O3 C32 C27 . . 120.8(2) ?
C33 C32 C27 . . 116.6(2) ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C35 C34 C28 . . 125.0(2) ?
C35 C34 H34 . . 117.5 ?
C28 C34 H34 . . 117.5 ?
C34 C35 C36 . . 126.0(2) ?
C34 C35 H35 . . 117.0 ?
C36 C35 H35 . . 117.0 ?
C41 C36 C37 . . 118.56(18) ?
C41 C36 C35 . . 118.17(19) ?
C37 C36 C35 . . 123.17(19) ?
C38 C37 C36 . . 120.43(19) ?
C38 C37 H37 . . 119.8 ?
C36 C37 H37 . . 119.8 ?
C39 C38 C37 . . 119.6(2) ?
C39 C38 H38 . . 120.2 ?
C37 C38 H38 . . 120.2 ?
C40 C39 C38 . . 119.76(18) ?
C40 C39 H39 . . 120.1 ?
C38 C39 H39 . . 120.1 ?
C39 C40 C41 . . 120.6(2) ?
C39 C40 H40 . . 119.7 ?
C41 C40 H40 . . 119.7 ?
C40 C41 C36 . . 120.97(19) ?
C40 C41 H41 . . 119.5 ?
C36 C41 H41 . . 119.5 ?
N5 C42 C43 . . 123.42(18) ?
N5 C42 C29 . . 124.04(17) ?
C43 C42 C29 . . 112.53(16) ?
C42 C43 C44 . . 124.40(17) ?
C42 C43 S2 . . 112.87(14) ?
C44 C43 S2 . . 122.58(14) ?
O4 C44 N6 . . 122.39(18) ?
O4 C44 C43 . . 120.97(17) ?
N6 C44 C43 . . 116.64(16) ?
C46 C45 C50 . . 119.6(2) ?
C46 C45 N6 . . 117.1(2) ?
C50 C45 N6 . . 123.28(19) ?
C47 C46 C45 . . 119.9(3) ?
C47 C46 H46 . . 120.1 ?
C45 C46 H46 . . 120.1 ?
C48 C47 C46 . . 120.6(3) ?
C48 C47 H47 . . 119.7 ?
C46 C47 H47 . . 119.7 ?
C49 C48 C47 . . 119.4(2) ?
C49 C48 H48 . . 120.3 ?
C47 C48 H48 . . 120.3 ?
C48 C49 C50 . . 121.3(3) ?
C48 C49 H49 . . 119.3 ?
C50 C49 H49 . . 119.3 ?
C49 C50 C45 . . 119.2(2) ?
C49 C50 H50 . . 120.4 ?
C45 C50 H50 . . 120.4 ?
C55 S3 C68 . . 90.36(8) ?
C51 N7 C55 . . 116.29(15) ?
C67 N8 H8D . . 114.4 ?
C67 N8 H8E . . 121.1 ?
H8D N8 H8E . . 124.5 ?
C69 N9 C70 . . 123.54(15) ?
C69 N9 H9A . . 119.9 ?
C70 N9 H9A . . 116.5 ?
N7 C51 C52 . . 122.36(16) ?
N7 C51 C56 . . 115.55(16) ?
C52 C51 C56 . . 122.07(17) ?
C53 C52 C51 . . 121.14(17) ?
C53 C52 C57 . . 120.33(16) ?
C51 C52 C57 . . 118.53(16) ?
C52 C53 C54 . . 116.96(16) ?
C52 C53 C59 . . 118.97(16) ?
C54 C53 C59 . . 124.06(16) ?
C55 C54 C53 . . 116.87(16) ?
C55 C54 C67 . . 110.39(15) ?
C53 C54 C67 . . 132.63(15) ?
N7 C55 C54 . . 126.31(16) ?
N7 C55 S3 . . 119.71(13) ?
C54 C55 S3 . . 113.95(13) ?
C51 C56 H56A . . 109.5 ?
C51 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C51 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
O5 C57 C58 . . 121.6(2) ?
O5 C57 C52 . . 121.51(19) ?
C58 C57 C52 . . 116.92(18) ?
C57 C58 H58A . . 109.5 ?
C57 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C57 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C60 C59 C53 . . 124.26(18) ?
C60 C59 H59 . . 117.9 ?
C53 C59 H59 . . 117.9 ?
C59 C60 C61 . . 126.87(18) ?
C59 C60 H60 . . 116.6 ?
C61 C60 H60 . . 116.6 ?
C62 C61 C66 . . 118.26(18) ?
C62 C61 C60 . . 118.09(18) ?
C66 C61 C60 . . 123.58(19) ?
C61 C62 C63 . . 120.8(2) ?
C61 C62 H62 . . 119.6 ?
C63 C62 H62 . . 119.6 ?
C64 C63 C62 . . 120.5(2) ?
C64 C63 H63 . . 119.7 ?
C62 C63 H63 . . 119.7 ?
C65 C64 C63 . . 119.6(2) ?
C65 C64 H64 . . 120.2 ?
C63 C64 H64 . . 120.2 ?
C64 C65 C66 . . 120.2(2) ?
C64 C65 H65 . . 119.9 ?
C66 C65 H65 . . 119.9 ?
C61 C66 C65 . . 120.6(2) ?
C61 C66 H66 . . 119.7 ?
C65 C66 H66 . . 119.7 ?
N8 C67 C68 . . 123.25(16) ?
N8 C67 C54 . . 124.88(16) ?
C68 C67 C54 . . 111.85(15) ?
C67 C68 C69 . . 123.77(15) ?
C67 C68 S3 . . 113.42(13) ?
C69 C68 S3 . . 122.80(13) ?
O6 C69 N9 . . 121.72(16) ?
O6 C69 C68 . . 120.86(16) ?
N9 C69 C68 . . 117.42(15) ?
C71 C70 C75 . . 119.70(18) ?
C71 C70 N9 . . 121.65(17) ?
C75 C70 N9 . . 118.64(17) ?
C70 C71 C72 . . 119.6(2) ?
C70 C71 H71 . . 120.2 ?
C72 C71 H71 . . 120.2 ?
C73 C72 C71 . . 120.9(2) ?
C73 C72 H72 . . 119.6 ?
C71 C72 H72 . . 119.6 ?
C74 C73 C72 . . 119.2(2) ?
C74 C73 H73 . . 120.4 ?
C72 C73 H73 . . 120.4 ?
C73 C74 C75 . . 120.6(2) ?
C73 C74 H74 . . 119.7 ?
C75 C74 H74 . . 119.7 ?
C74 C75 C70 . . 120.0(2) ?
C74 C75 H75 . . 120.0 ?
C70 C75 H75 . . 120.0 ?
C80 S4 C93 . . 90.64(8) ?
C76 N10 C80 . . 116.58(15) ?
C92 N11 H11A . . 112.9 ?
C92 N11 H11B . . 115.3 ?
H11A N11 H11B . . 121.4 ?
C94 N12 C95 . . 125.78(16) ?
C94 N12 H12A . . 119.5 ?
C95 N12 H12A . . 114.6 ?
N10 C76 C77 . . 122.25(16) ?
N10 C76 C81 . . 116.61(16) ?
C77 C76 C81 . . 121.14(17) ?
C78 C77 C76 . . 120.50(16) ?
C78 C77 C82 . . 119.46(15) ?
C76 C77 C82 . . 120.02(15) ?
C77 C78 C79 . . 117.36(15) ?
C77 C78 C84 . . 121.77(16) ?
C79 C78 C84 . . 120.87(15) ?
C80 C79 C78 . . 117.50(15) ?
C80 C79 C92 . . 111.56(15) ?
C78 C79 C92 . . 130.93(16) ?
N10 C80 C79 . . 125.75(16) ?
N10 C80 S4 . . 121.44(13) ?
C79 C80 S4 . . 112.81(13) ?
C76 C81 H81A . . 109.5 ?
C76 C81 H81B . . 109.5 ?
H81A C81 H81B . . 109.5 ?
C76 C81 H81C . . 109.5 ?
H81A C81 H81C . . 109.5 ?
H81B C81 H81C . . 109.5 ?
O7 C82 C83 . . 122.19(18) ?
O7 C82 C77 . . 121.10(18) ?
C83 C82 C77 . . 116.70(17) ?
C82 C83 H83A . . 109.5 ?
C82 C83 H83B . . 109.5 ?
H83A C83 H83B . . 109.5 ?
C82 C83 H83C . . 109.5 ?
H83A C83 H83C . . 109.5 ?
H83B C83 H83C . . 109.5 ?
C85 C84 C78 . . 124.27(17) ?
C85 C84 H84 . . 117.9 ?
C78 C84 H84 . . 117.9 ?
C84 C85 C86 . . 122.96(17) ?
C84 C85 H85 . . 118.5 ?
C86 C85 H85 . . 118.5 ?
C87 C86 C91 . . 118.59(17) ?
C87 C86 C85 . . 119.66(17) ?
C91 C86 C85 . . 121.70(17) ?
C88 C87 C86 . . 120.73(19) ?
C88 C87 H87 . . 119.6 ?
C86 C87 H87 . . 119.6 ?
C89 C88 C87 . . 120.0(2) ?
C89 C88 H88 . . 120.0 ?
C87 C88 H88 . . 120.0 ?
C90 C89 C88 . . 119.87(18) ?
C90 C89 H89 . . 120.1 ?
C88 C89 H89 . . 120.1 ?
C89 C90 C91 . . 120.3(2) ?
C89 C90 H90 . . 119.8 ?
C91 C90 H90 . . 119.8 ?
C90 C91 C86 . . 120.42(19) ?
C90 C91 H91 . . 119.8 ?
C86 C91 H91 . . 119.8 ?
N11 C92 C93 . . 124.64(16) ?
N11 C92 C79 . . 123.19(16) ?
C93 C92 C79 . . 112.16(15) ?
C92 C93 C94 . . 123.71(16) ?
C92 C93 S4 . . 112.75(13) ?
C94 C93 S4 . . 123.41(14) ?
O8 C94 N12 . . 122.57(17) ?
O8 C94 C93 . . 119.92(17) ?
N12 C94 C93 . . 117.51(16) ?
C96 C95 C100 . . 119.36(18) ?
C96 C95 N12 . . 117.80(18) ?
C100 C95 N12 . . 122.81(18) ?
C95 C96 C97 . . 120.5(2) ?
C95 C96 H96 . . 119.7 ?
C97 C96 H96 . . 119.7 ?
C98 C97 C96 . . 120.1(2) ?
C98 C97 H97 . . 119.9 ?
C96 C97 H97 . . 119.9 ?
C99 C98 C97 . . 119.6(2) ?
C99 C98 H98 . . 120.2 ?
C97 C98 H98 . . 120.2 ?
C98 C99 C100 . . 121.2(2) ?
C98 C99 H99 . . 119.4 ?
C100 C99 H99 . . 119.4 ?
C95 C100 C99 . . 119.2(2) ?
C95 C100 H100 . . 120.4 ?
C99 C100 H100 . . 120.4 ?
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
S1 C5 . 1.7209(18) ?
S1 C18 . 1.7516(18) ?
O1 C7 . 1.212(2) ?
O2 C19 . 1.238(2) ?
N1 C1 . 1.339(2) ?
N1 C5 . 1.340(2) ?
N2 C17 . 1.375(2) ?
N2 H2A . 0.9100 ?
N2 H2B . 0.9099 ?
N3 C19 . 1.368(2) ?
N3 C20 . 1.415(2) ?
N3 H3A . 0.9100 ?
C1 C2 . 1.414(2) ?
C1 C6 . 1.504(3) ?
C2 C3 . 1.397(2) ?
C2 C7 . 1.509(2) ?
C3 C4 . 1.410(2) ?
C3 C9 . 1.476(2) ?
C4 C5 . 1.405(2) ?
C4 C17 . 1.447(2) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 C8 . 1.491(3) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.337(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.467(2) ?
C10 H10 . 0.9500 ?
C11 C16 . 1.390(3) ?
C11 C12 . 1.398(3) ?
C12 C13 . 1.383(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.373(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.387(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.388(3) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.385(2) ?
C18 C19 . 1.460(3) ?
C20 C25 . 1.387(3) ?
C20 C21 . 1.394(3) ?
C21 C22 . 1.388(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.378(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.371(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.389(3) ?
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
S2 C30 . 1.7267(19) ?
S2 C43 . 1.7420(18) ?
O3 C32 . 1.209(3) ?
O4 C44 . 1.236(2) ?
N4 C30 . 1.331(2) ?
N4 C26 . 1.337(2) ?
N5 C42 . 1.368(2) ?
N5 H5A . 0.9100 ?
N5 H5B . 0.9100 ?
N6 C44 . 1.369(2) ?
N6 C45 . 1.415(3) ?
N6 H6D . 0.9099 ?
C26 C27 . 1.403(2) ?
C26 C31 . 1.499(3) ?
C27 C28 . 1.394(3) ?
C27 C32 . 1.507(3) ?
C28 C29 . 1.412(3) ?
C28 C34 . 1.489(3) ?
C29 C30 . 1.403(2) ?
C29 C42 . 1.445(3) ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 C33 . 1.491(4) ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C34 C35 . 1.316(3) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.475(3) ?
C35 H35 . 0.9500 ?
C36 C41 . 1.378(3) ?
C36 C37 . 1.395(3) ?
C37 C38 . 1.391(3) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.383(3) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.373(3) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.374(3) ?
C40 H40 . 0.9500 ?
C41 H41 . 0.9500 ?
C42 C43 . 1.380(3) ?
C43 C44 . 1.458(3) ?
C45 C46 . 1.393(3) ?
C45 C50 . 1.394(3) ?
C46 C47 . 1.389(3) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.378(4) ?
C47 H47 . 0.9500 ?
C48 C49 . 1.376(4) ?
C48 H48 . 0.9500 ?
C49 C50 . 1.389(3) ?
C49 H49 . 0.9500 ?
C50 H50 . 0.9500 ?
S3 C55 . 1.7241(18) ?
S3 C68 . 1.7471(17) ?
O5 C57 . 1.195(3) ?
O6 C69 . 1.243(2) ?
N7 C51 . 1.334(2) ?
N7 C55 . 1.339(2) ?
N8 C67 . 1.357(2) ?
N8 H8D . 0.9100 ?
N8 H8E . 0.8193 ?
N9 C69 . 1.366(2) ?
N9 C70 . 1.421(2) ?
N9 H9A . 0.9100 ?
C51 C52 . 1.411(3) ?
C51 C56 . 1.505(3) ?
C52 C53 . 1.395(3) ?
C52 C57 . 1.511(3) ?
C53 C54 . 1.412(2) ?
C53 C59 . 1.486(2) ?
C54 C55 . 1.410(2) ?
C54 C67 . 1.455(2) ?
C56 H56A . 0.9800 ?
C56 H56B . 0.9800 ?
C56 H56C . 0.9800 ?
C57 C58 . 1.480(3) ?
C58 H58A . 0.9800 ?
C58 H58B . 0.9800 ?
C58 H58C . 0.9800 ?
C59 C60 . 1.333(3) ?
C59 H59 . 0.9500 ?
C60 C61 . 1.474(2) ?
C60 H60 . 0.9500 ?
C61 C62 . 1.382(3) ?
C61 C66 . 1.384(3) ?
C62 C63 . 1.385(3) ?
C62 H62 . 0.9500 ?
C63 C64 . 1.371(4) ?
C63 H63 . 0.9500 ?
C64 C65 . 1.365(4) ?
C64 H64 . 0.9500 ?
C65 C66 . 1.397(3) ?
C65 H65 . 0.9500 ?
C66 H66 . 0.9500 ?
C67 C68 . 1.385(2) ?
C68 C69 . 1.461(2) ?
C70 C71 . 1.386(3) ?
C70 C75 . 1.391(3) ?
C71 C72 . 1.388(3) ?
C71 H71 . 0.9500 ?
C72 C73 . 1.384(3) ?
C72 H72 . 0.9500 ?
C73 C74 . 1.381(3) ?
C73 H73 . 0.9500 ?
C74 C75 . 1.385(3) ?
C74 H74 . 0.9500 ?
C75 H75 . 0.9500 ?
S4 C80 . 1.7282(18) ?
S4 C93 . 1.7548(18) ?
O7 C82 . 1.208(2) ?
O8 C94 . 1.237(2) ?
N10 C76 . 1.337(2) ?
N10 C80 . 1.339(2) ?
N11 C92 . 1.368(2) ?
N11 H11A . 0.9100 ?
N11 H11B . 0.9099 ?
N12 C94 . 1.360(2) ?
N12 C95 . 1.422(2) ?
N12 H12A . 0.9099 ?
C76 C77 . 1.417(2) ?
C76 C81 . 1.497(3) ?
C77 C78 . 1.388(2) ?
C77 C82 . 1.511(2) ?
C78 C79 . 1.407(2) ?
C78 C84 . 1.485(2) ?
C79 C80 . 1.399(2) ?
C79 C92 . 1.444(2) ?
C81 H81A . 0.9800 ?
C81 H81B . 0.9800 ?
C81 H81C . 0.9800 ?
C82 C83 . 1.489(3) ?
C83 H83A . 0.9800 ?
C83 H83B . 0.9800 ?
C83 H83C . 0.9800 ?
C84 C85 . 1.333(3) ?
C84 H84 . 0.9500 ?
C85 C86 . 1.475(2) ?
C85 H85 . 0.9500 ?
C86 C87 . 1.392(3) ?
C86 C91 . 1.393(3) ?
C87 C88 . 1.387(3) ?
C87 H87 . 0.9500 ?
C88 C89 . 1.381(3) ?
C88 H88 . 0.9500 ?
C89 C90 . 1.380(3) ?
C89 H89 . 0.9500 ?
C90 C91 . 1.386(3) ?
C90 H90 . 0.9500 ?
C91 H91 . 0.9500 ?
C92 C93 . 1.372(3) ?
C93 C94 . 1.464(3) ?
C95 C96 . 1.385(3) ?
C95 C100 . 1.389(3) ?
C96 C97 . 1.388(3) ?
C96 H96 . 0.9500 ?
C97 C98 . 1.374(4) ?
C97 H97 . 0.9500 ?
C98 C99 . 1.371(4) ?
C98 H98 . 0.9500 ?
C99 C100 . 1.392(3) ?
C99 H99 . 0.9500 ?
C100 H100 . 0.9500 ?
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
_geom_hbond_publ_flag
N2 H2A O2 . 0.91 1.98 2.703(2) 135 yes
N3 H3A N4 4_665 0.91 2.31 3.190(2) 164 yes
C8 H8B Cg14 . 0.98 2.67 3.537(2) 148 y
C21 H21 O2 . 0.95 2.22 2.825(2) 121 yes
N5 H5A O4 . 0.91 2.03 2.717(2) 131 yes
N6 H6D N7 4_566 0.91 2.38 3.231(2) 157 yes
C33 H33C O8 1_455 0.98 2.47 3.411(3) 162 yes
C41 H41 Cg18 1_455 0.95 2.94 3.673(2) 135 y
C58 H58B Cg8 2_545 0.98 2.91 3.534(3) 122 y
C75 H75 S4 4_565 0.95 2.87 3.781(2) 160 y
N8 H8D O6 . 0.91 1.98 2.701(2) 135 yes
N9 H9A N10 4_565 0.91 2.22 3.106(2) 164 yes
N11 H11A O8 . 0.91 1.99 2.697(2) 134 yes
N12 H12A N1 4_666 0.91 2.30 3.193(2) 168 yes
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
C5 N1 C1 C2 . . . . -1.8(2) ?
C5 N1 C1 C6 . . . . 179.72(16) ?
N1 C1 C2 C3 . . . . -0.2(3) ?
C6 C1 C2 C3 . . . . 178.19(17) ?
N1 C1 C2 C7 . . . . -179.46(16) ?
C6 C1 C2 C7 . . . . -1.1(3) ?
C1 C2 C3 C4 . . . . 2.8(2) ?
C7 C2 C3 C4 . . . . -177.93(15) ?
C1 C2 C3 C9 . . . . -176.73(16) ?
C7 C2 C3 C9 . . . . 2.5(3) ?
C2 C3 C4 C5 . . . . -3.4(2) ?
C9 C3 C4 C5 . . . . 176.23(15) ?
C2 C3 C4 C17 . . . . 175.09(17) ?
C9 C3 C4 C17 . . . . -5.3(3) ?
C1 N1 C5 C4 . . . . 1.2(3) ?
C1 N1 C5 S1 . . . . -179.11(13) ?
C3 C4 C5 N1 . . . . 1.5(3) ?
C17 C4 C5 N1 . . . . -177.28(16) ?
C3 C4 C5 S1 . . . . -178.28(12) ?
C17 C4 C5 S1 . . . . 2.97(18) ?
C18 S1 C5 N1 . . . . 178.74(15) ?
C18 S1 C5 C4 . . . . -1.50(14) ?
C3 C2 C7 O1 . . . . 106.6(2) ?
C1 C2 C7 O1 . . . . -74.2(2) ?
C3 C2 C7 C8 . . . . -76.4(2) ?
C1 C2 C7 C8 . . . . 102.8(2) ?
C2 C3 C9 C10 . . . . -53.7(3) ?
C4 C3 C9 C10 . . . . 126.8(2) ?
C3 C9 C10 C11 . . . . -178.51(17) ?
C9 C10 C11 C16 . . . . -18.0(3) ?
C9 C10 C11 C12 . . . . 162.22(19) ?
C16 C11 C12 C13 . . . . 1.2(3) ?
C10 C11 C12 C13 . . . . -178.94(19) ?
C11 C12 C13 C14 . . . . -1.1(3) ?
C12 C13 C14 C15 . . . . 0.1(4) ?
C13 C14 C15 C16 . . . . 0.9(4) ?
C14 C15 C16 C11 . . . . -0.7(3) ?
C12 C11 C16 C15 . . . . -0.3(3) ?
C10 C11 C16 C15 . . . . 179.87(19) ?
C5 C4 C17 N2 . . . . 177.33(16) ?
C3 C4 C17 N2 . . . . -1.2(3) ?
C5 C4 C17 C18 . . . . -3.3(2) ?
C3 C4 C17 C18 . . . . 178.22(17) ?
N2 C17 C18 C19 . . . . -2.0(3) ?
C4 C17 C18 C19 . . . . 178.62(16) ?
N2 C17 C18 S1 . . . . -178.41(14) ?
C4 C17 C18 S1 . . . . 2.18(19) ?
C5 S1 C18 C17 . . . . -0.43(14) ?
C5 S1 C18 C19 . . . . -176.87(15) ?
C20 N3 C19 O2 . . . . -2.0(3) ?
C20 N3 C19 C18 . . . . 177.75(16) ?
C17 C18 C19 O2 . . . . 3.5(3) ?
S1 C18 C19 O2 . . . . 179.52(14) ?
C17 C18 C19 N3 . . . . -176.32(16) ?
S1 C18 C19 N3 . . . . -0.3(2) ?
C19 N3 C20 C25 . . . . 171.75(19) ?
C19 N3 C20 C21 . . . . -9.9(3) ?
C25 C20 C21 C22 . . . . -1.0(3) ?
N3 C20 C21 C22 . . . . -179.36(18) ?
C20 C21 C22 C23 . . . . 0.0(3) ?
C21 C22 C23 C24 . . . . 0.5(3) ?
C22 C23 C24 C25 . . . . 0.0(4) ?
C21 C20 C25 C24 . . . . 1.5(3) ?
N3 C20 C25 C24 . . . . 180.0(2) ?
C23 C24 C25 C20 . . . . -1.0(4) ?
C30 N4 C26 C27 . . . . 1.2(3) ?
C30 N4 C26 C31 . . . . -179.6(2) ?
N4 C26 C27 C28 . . . . 0.2(3) ?
C31 C26 C27 C28 . . . . -179.0(2) ?
N4 C26 C27 C32 . . . . -177.7(2) ?
C31 C26 C27 C32 . . . . 3.2(3) ?
C26 C27 C28 C29 . . . . 0.2(3) ?
C32 C27 C28 C29 . . . . 177.97(18) ?
C26 C27 C28 C34 . . . . 179.91(19) ?
C32 C27 C28 C34 . . . . -2.3(3) ?
C27 C28 C29 C30 . . . . -1.8(3) ?
C34 C28 C29 C30 . . . . 178.53(19) ?
C27 C28 C29 C42 . . . . 174.1(2) ?
C34 C28 C29 C42 . . . . -5.6(4) ?
C26 N4 C30 C29 . . . . -3.1(3) ?
C26 N4 C30 S2 . . . . 179.68(16) ?
C28 C29 C30 N4 . . . . 3.5(3) ?
C42 C29 C30 N4 . . . . -173.31(19) ?
C28 C29 C30 S2 . . . . -179.21(14) ?
C42 C29 C30 S2 . . . . 4.0(2) ?
C43 S2 C30 N4 . . . . 174.17(18) ?
C43 S2 C30 C29 . . . . -3.35(16) ?
C28 C27 C32 O3 . . . . 76.2(3) ?
C26 C27 C32 O3 . . . . -106.0(2) ?
C28 C27 C32 C33 . . . . -104.3(2) ?
C26 C27 C32 C33 . . . . 73.6(3) ?
C27 C28 C34 C35 . . . . 128.5(2) ?
C29 C28 C34 C35 . . . . -51.8(3) ?
C28 C34 C35 C36 . . . . -170.7(2) ?
C34 C35 C36 C41 . . . . 178.4(2) ?
C34 C35 C36 C37 . . . . 2.1(4) ?
C41 C36 C37 C38 . . . . -1.7(3) ?
C35 C36 C37 C38 . . . . 174.6(2) ?
C36 C37 C38 C39 . . . . 0.4(4) ?
C37 C38 C39 C40 . . . . 1.5(4) ?
C38 C39 C40 C41 . . . . -2.2(4) ?
C39 C40 C41 C36 . . . . 1.0(3) ?
C37 C36 C41 C40 . . . . 1.0(3) ?
C35 C36 C41 C40 . . . . -175.5(2) ?
C30 C29 C42 N5 . . . . 176.37(19) ?
C28 C29 C42 N5 . . . . 0.3(3) ?
C30 C29 C42 C43 . . . . -2.6(2) ?
C28 C29 C42 C43 . . . . -178.7(2) ?
N5 C42 C43 C44 . . . . -3.3(3) ?
C29 C42 C43 C44 . . . . 175.74(18) ?
N5 C42 C43 S2 . . . . -178.83(16) ?
C29 C42 C43 S2 . . . . 0.2(2) ?
C30 S2 C43 C42 . . . . 1.76(16) ?
C30 S2 C43 C44 . . . . -173.88(18) ?
C45 N6 C44 O4 . . . . -1.5(3) ?
C45 N6 C44 C43 . . . . 178.27(19) ?
C42 C43 C44 O4 . . . . 4.3(3) ?
S2 C43 C44 O4 . . . . 179.46(17) ?
C42 C43 C44 N6 . . . . -175.42(19) ?
S2 C43 C44 N6 . . . . -0.3(3) ?
C44 N6 C45 C46 . . . . 158.0(2) ?
C44 N6 C45 C50 . . . . -23.3(3) ?
C50 C45 C46 C47 . . . . -0.9(4) ?
N6 C45 C46 C47 . . . . 177.9(2) ?
C45 C46 C47 C48 . . . . 0.9(4) ?
C46 C47 C48 C49 . . . . 0.2(4) ?
C47 C48 C49 C50 . . . . -1.3(4) ?
C48 C49 C50 C45 . . . . 1.2(4) ?
C46 C45 C50 C49 . . . . -0.1(3) ?
N6 C45 C50 C49 . . . . -178.8(2) ?
C55 N7 C51 C52 . . . . 1.2(3) ?
C55 N7 C51 C56 . . . . -177.12(18) ?
N7 C51 C52 C53 . . . . -2.7(3) ?
C56 C51 C52 C53 . . . . 175.46(19) ?
N7 C51 C52 C57 . . . . 177.02(18) ?
C56 C51 C52 C57 . . . . -4.8(3) ?
C51 C52 C53 C54 . . . . 2.9(3) ?
C57 C52 C53 C54 . . . . -176.84(16) ?
C51 C52 C53 C59 . . . . -178.19(17) ?
C57 C52 C53 C59 . . . . 2.1(3) ?
C52 C53 C54 C55 . . . . -1.7(2) ?
C59 C53 C54 C55 . . . . 179.43(17) ?
C52 C53 C54 C67 . . . . 174.11(17) ?
C59 C53 C54 C67 . . . . -4.7(3) ?
C51 N7 C55 C54 . . . . 0.0(3) ?
C51 N7 C55 S3 . . . . -178.04(14) ?
C53 C54 C55 N7 . . . . 0.3(3) ?
C67 C54 C55 N7 . . . . -176.41(17) ?
C53 C54 C55 S3 . . . . 178.45(13) ?
C67 C54 C55 S3 . . . . 1.72(19) ?
C68 S3 C55 N7 . . . . 176.86(15) ?
C68 S3 C55 C54 . . . . -1.41(14) ?
C53 C52 C57 O5 . . . . -83.5(3) ?
C51 C52 C57 O5 . . . . 96.7(2) ?
C53 C52 C57 C58 . . . . 97.7(2) ?
C51 C52 C57 C58 . . . . -82.0(3) ?
C52 C53 C59 C60 . . . . 123.5(2) ?
C54 C53 C59 C60 . . . . -57.7(3) ?
C53 C59 C60 C61 . . . . 179.37(18) ?
C59 C60 C61 C62 . . . . -166.9(2) ?
C59 C60 C61 C66 . . . . 10.0(3) ?
C66 C61 C62 C63 . . . . -1.3(3) ?
C60 C61 C62 C63 . . . . 175.8(2) ?
C61 C62 C63 C64 . . . . 0.4(3) ?
C62 C63 C64 C65 . . . . 0.9(4) ?
C63 C64 C65 C66 . . . . -1.3(4) ?
C62 C61 C66 C65 . . . . 1.0(4) ?
C60 C61 C66 C65 . . . . -176.0(2) ?
C64 C65 C66 C61 . . . . 0.3(4) ?
C55 C54 C67 N8 . . . . 177.21(17) ?
C53 C54 C67 N8 . . . . 1.2(3) ?
C55 C54 C67 C68 . . . . -1.1(2) ?
C53 C54 C67 C68 . . . . -177.19(18) ?
N8 C67 C68 C69 . . . . 0.9(3) ?
C54 C67 C68 C69 . . . . 179.30(15) ?
N8 C67 C68 S3 . . . . -178.27(14) ?
C54 C67 C68 S3 . . . . 0.13(19) ?
C55 S3 C68 C67 . . . . 0.71(14) ?
C55 S3 C68 C69 . . . . -178.47(15) ?
C70 N9 C69 O6 . . . . 6.1(3) ?
C70 N9 C69 C68 . . . . -174.07(16) ?
C67 C68 C69 O6 . . . . 7.2(3) ?
S3 C68 C69 O6 . . . . -173.69(14) ?
C67 C68 C69 N9 . . . . -172.62(16) ?
S3 C68 C69 N9 . . . . 6.5(2) ?
C69 N9 C70 C71 . . . . -44.3(3) ?
C69 N9 C70 C75 . . . . 134.98(19) ?
C75 C70 C71 C72 . . . . -1.2(3) ?
N9 C70 C71 C72 . . . . 178.09(18) ?
C70 C71 C72 C73 . . . . 0.1(3) ?
C71 C72 C73 C74 . . . . 0.4(4) ?
C72 C73 C74 C75 . . . . 0.1(4) ?
C73 C74 C75 C70 . . . . -1.2(4) ?
C71 C70 C75 C74 . . . . 1.8(3) ?
N9 C70 C75 C74 . . . . -177.6(2) ?
C80 N10 C76 C77 . . . . -1.7(3) ?
C80 N10 C76 C81 . . . . 179.18(19) ?
N10 C76 C77 C78 . . . . 0.4(3) ?
C81 C76 C77 C78 . . . . 179.5(2) ?
N10 C76 C77 C82 . . . . -177.89(18) ?
C81 C76 C77 C82 . . . . 1.1(3) ?
C76 C77 C78 C79 . . . . 1.9(3) ?
C82 C77 C78 C79 . . . . -179.79(16) ?
C76 C77 C78 C84 . . . . -177.65(17) ?
C82 C77 C78 C84 . . . . 0.7(3) ?
C77 C78 C79 C80 . . . . -2.7(2) ?
C84 C78 C79 C80 . . . . 176.80(16) ?
C77 C78 C79 C92 . . . . 175.63(18) ?
C84 C78 C79 C92 . . . . -4.8(3) ?
C76 N10 C80 C79 . . . . 0.8(3) ?
C76 N10 C80 S4 . . . . -179.60(14) ?
C78 C79 C80 N10 . . . . 1.5(3) ?
C92 C79 C80 N10 . . . . -177.16(17) ?
C78 C79 C80 S4 . . . . -178.14(13) ?
C92 C79 C80 S4 . . . . 3.2(2) ?
C93 S4 C80 N10 . . . . 178.27(16) ?
C93 S4 C80 C79 . . . . -2.06(15) ?
C78 C77 C82 O7 . . . . 103.9(2) ?
C76 C77 C82 O7 . . . . -77.8(2) ?
C78 C77 C82 C83 . . . . -76.7(2) ?
C76 C77 C82 C83 . . . . 101.7(2) ?
C77 C78 C84 C85 . . . . -72.2(3) ?
C79 C78 C84 C85 . . . . 108.2(2) ?
C78 C84 C85 C86 . . . . -175.80(17) ?
C84 C85 C86 C87 . . . . 145.53(19) ?
C84 C85 C86 C91 . . . . -32.0(3) ?
C91 C86 C87 C88 . . . . 2.6(3) ?
C85 C86 C87 C88 . . . . -174.99(18) ?
C86 C87 C88 C89 . . . . -2.0(3) ?
C87 C88 C89 C90 . . . . -0.3(3) ?
C88 C89 C90 C91 . . . . 2.1(3) ?
C89 C90 C91 C86 . . . . -1.5(3) ?
C87 C86 C91 C90 . . . . -0.8(3) ?
C85 C86 C91 C90 . . . . 176.71(18) ?
C80 C79 C92 N11 . . . . 177.73(17) ?
C78 C79 C92 N11 . . . . -0.7(3) ?
C80 C79 C92 C93 . . . . -2.9(2) ?
C78 C79 C92 C93 . . . . 178.65(19) ?
N11 C92 C93 C94 . . . . -3.2(3) ?
C79 C92 C93 C94 . . . . 177.48(17) ?
N11 C92 C93 S4 . . . . -179.27(16) ?
C79 C92 C93 S4 . . . . 1.4(2) ?
C80 S4 C93 C92 . . . . 0.36(15) ?
C80 S4 C93 C94 . . . . -175.77(17) ?
C95 N12 C94 O8 . . . . -2.8(3) ?
C95 N12 C94 C93 . . . . 177.28(18) ?
C92 C93 C94 O8 . . . . -1.0(3) ?
S4 C93 C94 O8 . . . . 174.71(17) ?
C92 C93 C94 N12 . . . . 178.95(18) ?
S4 C93 C94 N12 . . . . -5.3(3) ?
C94 N12 C95 C96 . . . . 157.0(2) ?
C94 N12 C95 C100 . . . . -25.0(3) ?
C100 C95 C96 C97 . . . . 0.0(3) ?
N12 C95 C96 C97 . . . . 178.1(2) ?
C95 C96 C97 C98 . . . . 0.3(4) ?
C96 C97 C98 C99 . . . . 0.2(4) ?
C97 C98 C99 C100 . . . . -0.9(4) ?
C96 C95 C100 C99 . . . . -0.8(3) ?
N12 C95 C100 C99 . . . . -178.7(2) ?
C98 C99 C100 C95 . . . . 1.2(4) ?

_cod_database_fobs_code 2244021
