#------------------------------------------------------------------------------
#$Date: 2025-06-03 21:26:19 +0200 (Tue, 03 Jun 2025) $
#$Revision: 299931 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023479.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_2023479
loop_
_publ_author_name
'Jayadevan, Sarayu'
'Sujith, K. V.'
'Biju, A. R.'
_publ_section_title
;
Crystal structure, Hirshfeld surface analysis and DFT studies of
2-[4-(2-methyl-prop-yl)phen-yl]-N'-[(1Z)-1-(thio-phen-2-yl)ethyl-idene]propane-hydrazide.
;
_journal_coeditor_code DX2065
_journal_issue 'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 417
_journal_page_last 419
_journal_paper_doi 10.1107/S2056989025003329
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C19 H24 N2 O S'
_chemical_formula_moiety 'C19 H24 N2 O S'
_chemical_formula_sum 'C19 H24 N2 O S'
_chemical_formula_weight 328.46
_chemical_name_systematic
2-[4-(2-Methylpropyl)phenyl]-N'-[(1Z)-1-(thiophen-2-yl)ethylidene]propanehydrazide
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_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_conform_dict_name cif_core.dic
_audit_conform_dict_version 2.4.3
_audit_creation_method 'WinGX routine CIF_UPDATE'
_cell_angle_alpha 83.2380(10)
_cell_angle_beta 89.2010(10)
_cell_angle_gamma 71.1220(10)
_cell_formula_units_Z 2
_cell_length_a 7.9057(3)
_cell_length_b 10.1929(3)
_cell_length_c 12.2794(3)
_cell_measurement_reflns_used 27745
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 28.31
_cell_measurement_theta_min 2.72
_cell_volume 929.45(5)
_computing_data_collection
;
APEX2 (Bruker 2012
;
_computing_data_reduction
;
SAINT (Bruker 2012)
;
_computing_molecular_graphics
;
Ortep-3 for Windows and WinGX (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL(Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'Bruker D8 Quest Eco'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0209
_diffrn_reflns_av_unetI/netI 0.0168
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 27745
_diffrn_reflns_theta_full 28.31
_diffrn_reflns_theta_max 28.31
_diffrn_reflns_theta_min 2.72
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.18
_exptl_absorpt_correction_T_max 0.9070
_exptl_absorpt_correction_T_min 0.8740
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS, Krause et al., 2015)
;
_exptl_crystal_colour WHITE
_exptl_crystal_density_diffrn 1.174
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description BLOCK
_exptl_crystal_F_000 352
_exptl_crystal_size_max 0.77
_exptl_crystal_size_mid 0.66
_exptl_crystal_size_min 0.55
_refine_diff_density_max 0.254
_refine_diff_density_min -0.33
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.028
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_constraints 0
_refine_ls_number_parameters 304
_refine_ls_number_reflns 4620
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.028
_refine_ls_R_factor_all 0.0456
_refine_ls_R_factor_gt 0.0409
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.1712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1172
_refine_ls_wR_factor_ref 0.1229
_reflns_number_gt 4098
_reflns_number_total 4620
_reflns_threshold_expression >2sigma(I)
_cod_data_source_file dx2065.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023479.cif.'
_cod_database_code 2023479
_shelx_hkl_file
;
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5 13 -1 12.50 1.50
-10 -8 0 2.30 0.70
-10 -8 0 0.70 0.90
-9 -9 0 49.10 2.20
-9 -9 0 51.19 5.90
-9 -9 0 51.59 2.10
9 9 0 46.70 1.60
-8 -10 0 45.00 2.00
-8 -10 0 42.80 2.00
-8 -10 0 43.80 1.90
-8 -10 0 46.30 5.90
8 10 0 45.20 1.90
8 10 0 42.40 1.70
8 10 0 44.70 5.90
-7 -11 0 18.50 1.70
-7 -11 0 15.80 4.30
-7 -11 0 14.70 1.40
7 11 0 17.60 3.90
7 11 0 17.70 1.40
7 11 0 16.00 1.20
-6 -12 0 -0.50 0.80
-6 -12 0 -1.10 2.90
-6 -12 0 -0.40 0.50
6 12 0 -0.30 0.60
6 12 0 -0.10 0.50
6 12 0 -0.30 2.90
-5 -13 0 37.50 2.70
5 13 0 36.40 2.00
5 13 0 34.70 1.90
-10 -8 -1 15.60 1.40
-10 -8 -1 17.50 1.90
-9 -9 -1 21.20 1.60
-9 -9 -1 27.90 4.20
-9 -9 -1 24.50 1.50
-8 -10 -1 0.80 0.70
-8 -10 -1 0.90 0.60
-8 -10 -1 -1.70 3.00
-8 -10 -1 0.10 0.40
8 10 1 0.20 0.50
8 10 1 0.60 0.50
8 10 1 5.80 3.20
-7 -11 -1 0.20 0.60
-7 -11 -1 0.80 0.70
-7 -11 -1 2.10 3.00
7 11 1 1.00 0.60
7 11 1 1.00 3.00
7 11 1 0.30 0.50
-6 -12 -1 -1.30 0.80
-6 -12 -1 1.30 2.00
-6 -12 -1 -0.20 0.50
6 12 1 -0.10 0.50
6 12 1 0.60 0.80
6 12 1 -4.60 3.30
5 13 1 46.20 2.20
5 13 1 47.40 2.10
-10 -8 -2 3.50 0.80
-10 -8 -2 2.10 0.90
-9 -9 -2 1.30 0.70
-9 -9 -2 2.40 3.40
-9 -9 -2 1.30 0.50
-8 -10 -2 22.50 4.30
-8 -10 -2 19.00 1.60
-8 -10 -2 16.80 1.20
-8 -10 -2 19.00 1.40
8 10 2 17.20 0.90
8 10 2 17.90 1.30
-7 -11 -2 7.80 0.90
-7 -11 -2 7.00 0.80
-7 -11 -2 8.20 2.80
-7 -11 -2 10.90 1.50
7 11 2 9.50 1.20
7 11 2 9.00 1.00
-6 -12 -2 11.60 3.90
-6 -12 -2 7.70 0.80
-6 -12 -2 8.90 1.20
6 12 2 6.70 0.80
6 12 2 9.10 1.10
-5 -13 -2 5.30 1.60
-5 -13 -2 7.30 1.00
5 13 2 4.00 0.80
5 13 2 4.80 0.90
-9 -9 -3 1.20 0.70
-9 -9 -3 2.70 0.70
-9 -9 -3 4.50 4.00
-8 -10 -3 21.40 1.50
-8 -10 -3 19.40 1.30
-8 -10 -3 22.20 1.70
-8 -10 -3 13.10 3.50
-8 -10 -3 30.10 5.30
-7 -11 -3 30.60 1.90
-7 -11 -3 31.50 5.00
-7 -11 -3 29.90 1.60
-7 -11 -3 24.50 1.70
-7 -11 -3 37.00 6.20
7 11 3 29.10 1.60
7 11 3 26.80 1.30
-6 -12 -3 8.10 0.90
-6 -12 -3 4.60 3.40
-6 -12 -3 7.40 1.10
-6 -12 -3 4.00 2.50
6 12 3 10.70 1.20
6 12 3 9.20 1.00
-5 -13 -3 26.50 1.60
-5 -13 -3 15.80 3.40
-5 -13 -3 24.90 2.10
5 13 3 26.50 1.60
5 13 3 23.70 1.60
-9 -9 -4 3.40 0.80
-9 -9 -4 1.90 0.60
-9 -9 -4 5.70 4.50
-8 -10 -4 4.00 3.20
-8 -10 -4 4.30 0.90
-8 -10 -4 6.70 0.90
-8 -10 -4 3.90 0.70
8 10 4 4.30 0.60
-7 -11 -4 4.50 0.90
-7 -11 -4 9.90 5.60
-7 -11 -4 5.60 0.70
-7 -11 -4 5.10 0.80
-7 -11 -4 3.30 3.70
-7 -11 -4 5.80 0.70
7 11 4 5.30 0.70
-6 -12 -4 51.29 5.90
-6 -12 -4 40.80 1.90
-6 -12 -4 43.50 2.30
-6 -12 -4 32.60 5.00
-5 -13 -4 -0.80 0.50
-5 -13 -4 -1.80 0.90
-5 -13 -4 1.80 4.10
5 13 4 -0.40 0.60
-9 -9 -5 -0.30 0.40
-9 -9 -5 0.10 0.90
-8 -10 -5 6.90 1.00
-8 -10 -5 8.40 1.00
-8 -10 -5 9.30 3.10
8 10 5 9.80 1.10
-7 -11 -5 7.50 0.70
-7 -11 -5 6.20 0.70
-7 -11 -5 9.10 1.10
-7 -11 -5 4.80 2.60
-7 -11 -5 6.10 2.60
7 11 5 10.70 1.20
-6 -12 -5 2.20 3.00
-6 -12 -5 3.90 0.70
-6 -12 -5 3.50 1.10
-6 -12 -5 4.50 4.60
6 12 5 4.30 0.80
-5 -13 -5 4.50 0.60
-5 -13 -5 6.10 1.10
5 13 5 5.40 0.80
-9 -9 -6 0.40 0.80
-9 -9 -6 1.80 0.60
-8 -10 -6 9.40 1.40
-8 -10 -6 7.00 4.10
-8 -10 -6 9.50 1.20
8 10 6 9.90 1.20
-7 -11 -6 5.20 3.70
-7 -11 -6 2.10 2.60
-7 -11 -6 0.30 1.00
-7 -11 -6 0.40 0.40
7 11 6 0.80 0.60
-6 -12 -6 1.90 0.90
-6 -12 -6 -3.00 3.60
-6 -12 -6 3.40 3.20
-6 -12 -6 0.10 0.50
-6 -12 -6 -0.10 0.40
6 12 6 0.20 0.50
-8 -10 -7 0.20 0.60
-8 -10 -7 -0.80 0.70
-8 -10 -7 -2.60 5.80
-7 -11 -7 19.80 4.30
-7 -11 -7 31.10 1.70
-7 -11 -7 27.30 1.90
-7 -11 -7 25.10 4.50
7 11 7 28.60 1.70
-6 -12 -7 1.10 0.60
-6 -12 -7 1.80 3.50
-6 -12 -7 1.40 0.90
-6 -12 -7 0.60 0.60
-6 -12 -7 -10.80 5.70
6 12 7 0.50 0.60
-7 -11 -8 3.30 0.90
-7 -11 -8 5.70 0.90
-8 -11 2 58.39 2.30
-8 -11 2 48.90 6.60
-8 -11 2 58.69 2.40
8 11 -2 58.39 2.50
8 11 -2 49.99 2.90
-7 -12 2 16.50 1.70
-7 -12 2 15.40 1.40
-7 -12 2 12.80 5.00
7 12 -2 16.00 1.30
7 12 -2 15.00 1.40
-9 -10 1 1.10 0.60
-9 -10 1 2.00 0.70
9 10 -1 2.90 0.60
-8 -11 1 3.20 0.80
-8 -11 1 0.00 4.10
-8 -11 1 3.80 0.80
8 11 -1 7.80 4.60
8 11 -1 2.10 0.70
8 11 -1 1.50 0.70
-7 -12 1 11.10 5.80
7 12 -1 4.80 3.80
-9 -10 0 1.70 0.80
-9 -10 0 2.50 0.70
9 10 0 2.50 0.50
-8 -11 0 0.60 0.60
-8 -11 0 6.40 5.10
-8 -11 0 1.80 0.80
8 11 0 1.10 0.60
8 11 0 1.40 0.60
8 11 0 3.70 6.00
-7 -12 0 3.20 0.70
-7 -12 0 4.10 1.00
-7 -12 0 -1.30 2.90
7 12 0 4.90 3.80
7 12 0 3.10 0.70
7 12 0 2.50 1.30
-9 -10 -1 17.00 1.50
-9 -10 -1 16.60 1.60
-8 -11 -1 -0.10 0.60
-8 -11 -1 0.70 0.70
-8 -11 -1 1.70 5.30
8 11 1 0.10 0.50
8 11 1 0.30 0.60
8 11 1 0.40 4.20
-7 -12 -1 2.40 4.20
-7 -12 -1 4.90 1.00
-7 -12 -1 3.70 0.60
7 12 1 4.40 0.80
7 12 1 4.00 0.70
7 12 1 6.60 3.90
-6 -13 -1 13.70 4.70
-6 -13 -1 3.20 1.00
-6 -13 -1 4.70 0.70
6 13 1 4.90 0.90
6 13 1 11.90 4.10
6 13 1 4.70 0.80
-9 -10 -2 13.50 1.60
-9 -10 -2 14.10 1.40
-8 -11 -2 -0.30 0.50
8 11 2 -0.10 0.60
8 11 2 -0.20 0.50
-7 -12 -2 9.80 3.50
-7 -12 -2 17.50 1.40
-7 -12 -2 16.00 1.60
7 12 2 15.10 1.20
7 12 2 16.60 1.30
-6 -13 -2 15.30 1.90
-6 -13 -2 24.50 5.00
-6 -13 -2 14.10 1.30
6 13 2 13.80 1.30
6 13 2 16.00 1.80
-9 -10 -3 2.60 0.80
-9 -10 -3 3.00 0.70
-8 -11 -3 20.00 1.50
-8 -11 -3 24.60 1.80
-7 -12 -3 -0.30 2.80
-7 -12 -3 -0.30 3.30
-7 -12 -3 1.70 0.60
7 12 3 2.00 0.70
7 12 3 1.00 0.60
-6 -13 -3 34.90 6.00
-6 -13 -3 23.60 1.60
6 13 3 24.40 1.50
6 13 3 25.30 2.00
-9 -10 -4 0.80 1.20
-9 -10 -4 0.10 0.60
-8 -11 -4 27.60 8.20
-8 -11 -4 28.40 1.80
8 11 4 27.40 1.60
-7 -12 -4 1.90 0.50
-7 -12 -4 1.50 0.60
-7 -12 -4 1.50 4.20
-7 -12 -4 5.90 3.90
-7 -12 -4 1.80 1.00
-8 -11 -5 10.90 4.90
-8 -11 -5 9.60 1.10
8 11 5 8.90 1.10
-7 -12 -5 16.70 1.80
-7 -12 -5 20.70 4.70
-7 -12 -5 7.30 3.60
-7 -12 -5 14.90 1.60
-7 -12 -5 15.30 1.00
7 12 5 17.50 1.40
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_res_file
;
TITL IHN3
CELL 0.71073 7.9057 10.1929 12.2794 83.238 89.201 71.122
ZERR 2.00 0.0003 0.0003 0.0003 0.001 0.001 0.001
LATT 1
SFAC C H N O S
UNIT 38 48 4 2 2
FMAP 2
ACTA
CONF
PLAN 20
BOND $H
L.S. 4
WGHT 0.065400 0.171200
FVAR 1.51131
H7 2 0.213822 1.098547 0.686141 11.00000 0.06105
H11 2 -0.013971 1.261100 0.770934 11.00000 0.05102
H3 2 0.713368 1.343980 0.453640 11.00000 0.05025
H10 2 0.537553 1.407948 0.611608 11.00000 0.06069
H4B 2 0.743972 1.067042 0.525893 11.00000 0.06390
H12B 2 -0.225098 1.479966 0.700193 11.00000 0.09279
H6 2 0.486822 1.025902 0.600610 11.00000 0.06416
H9 2 0.266932 1.475694 0.699576 11.00000 0.06574
H4A 2 0.816310 1.160883 0.593033 11.00000 0.06600
H1A 2 0.603447 1.173123 0.324635 11.00000 0.07285
H1C 2 0.467662 1.291224 0.378761 11.00000 0.08126
H2B 2 0.928919 1.263383 0.318613 11.00000 0.08532
H2C 2 1.001431 1.204776 0.437796 11.00000 0.10153
H12A 2 -0.118022 1.412503 0.604212 11.00000 0.09026
H1B 2 0.590805 1.327252 0.285247 11.00000 0.08505
H1 2 0.106642 1.351406 1.005958 11.00000 0.06776
H19 2 0.276002 0.649499 0.922702 11.00000 0.09858
H12C 2 -0.079847 1.535641 0.653229 11.00000 0.09313
H2A 2 0.939739 1.107574 0.369053 11.00000 0.08865
H17 2 0.425919 0.840101 1.155218 11.00000 0.08692
H15A 2 0.197911 1.177438 1.166036 11.00000 0.13395
H15B 2 0.341987 1.211612 1.113456 11.00000 0.14037
H15C 2 0.371326 1.072300 1.171133 11.00000 0.12107
H18 2 0.433158 0.614638 1.102496 11.00000 0.10015
MOLE 1
S1 5 0.201779 0.888663 0.909281 11.00000 0.06568 0.05620 =
0.05893 -0.01461 0.00501 -0.01866
N2 3 0.162676 1.174346 0.941423 11.00000 0.05147 0.04433 =
0.04462 -0.01004 0.00913 -0.01572
C8 1 0.207404 1.295361 0.699659 11.00000 0.05117 0.03738 =
0.03494 -0.00618 0.00092 -0.01456
N1 3 0.115058 1.316062 0.945187 11.00000 0.06367 0.04591 =
0.04231 -0.01311 0.00811 -0.01815
C6 1 0.441373 1.119886 0.619190 11.00000 0.07263 0.03428 =
0.04777 -0.01134 0.01174 -0.01585
O1 4 -0.011243 1.532271 0.860903 11.00000 0.10867 0.04341 =
0.05362 -0.01364 0.01258 -0.01770
C11 1 0.025133 1.344848 0.750712 11.00000 0.05060 0.04520 =
0.04645 -0.01008 0.00347 -0.01830
C9 1 0.306978 1.384761 0.678264 11.00000 0.05543 0.03235 =
0.05724 -0.01072 0.00811 -0.01349
C10 1 0.469565 1.343328 0.627808 11.00000 0.05453 0.03631 =
0.06322 -0.00774 0.00872 -0.01631
C5 1 0.540188 1.209421 0.596591 11.00000 0.05430 0.03478 =
0.04129 -0.00186 0.00283 -0.00811
C7 1 0.278253 1.161385 0.670063 11.00000 0.07065 0.04028 =
0.04940 -0.01338 0.01231 -0.02634
C16 1 0.279294 0.943739 1.020065 11.00000 0.04890 0.05082 =
0.04589 -0.00785 0.01034 -0.01277
C4 1 0.717905 1.163490 0.541323 11.00000 0.05263 0.03838 =
0.05806 -0.00062 0.00540 -0.00219
C14 1 0.240443 1.092604 1.026891 11.00000 0.04540 0.05164 =
0.04375 -0.00977 0.00888 -0.01414
C13 1 0.039626 1.405641 0.856161 11.00000 0.05637 0.04467 =
0.04599 -0.01161 0.01110 -0.01756
C3 1 0.730071 1.255358 0.435571 11.00000 0.05423 0.03446 =
0.05731 -0.00620 0.01245 -0.00729
C19 1 0.292427 0.717164 0.962457 11.00000 0.08356 0.05221 =
0.08147 -0.01799 0.01996 -0.02299
C15 1 0.290106 1.137942 1.130358 11.00000 0.07655 0.06599 =
0.05233 -0.01524 -0.00681 -0.01270
C17 1 0.371100 0.831676 1.093628 11.00000 0.07596 0.05688 =
0.05692 -0.00219 0.00051 -0.01102
C1 1 0.587734 1.262966 0.351802 11.00000 0.07112 0.05593 =
0.05404 -0.00433 0.00551 -0.01239
C12 1 -0.110674 1.453472 0.671416 11.00000 0.05614 0.06791 =
0.06909 -0.00866 -0.01064 -0.01214
C2 1 0.915344 1.203707 0.387977 11.00000 0.06169 0.06061 =
0.08870 -0.00847 0.02512 -0.01005
C18 1 0.377205 0.702717 1.059159 11.00000 0.09578 0.05138 =
0.07855 0.00080 0.00995 -0.01045
HKLF 4
REM IHN3
REM R1 = 0.0409 for 4098 Fo > 4sig(Fo) and 0.0456 for all 4620 data
REM 304 parameters refined using 0 restraints
END
WGHT 0.0682 0.1526
REM Highest difference peak 0.254, deepest hole -0.330, 1-sigma level 0.039
Q1 1 0.1256 1.3142 0.7326 11.00000 0.05 0.25
Q2 1 0.2942 0.8986 0.8997 11.00000 0.05 0.24
Q3 1 0.2580 1.0646 1.2002 11.00000 0.05 0.23
Q4 1 0.0301 1.3793 0.8019 11.00000 0.05 0.21
Q5 1 0.6250 1.1832 0.5713 11.00000 0.05 0.20
Q6 1 -0.0802 1.5017 0.8769 11.00000 0.05 0.19
Q7 1 0.5256 1.2691 0.6230 11.00000 0.05 0.18
Q8 1 0.2715 1.0163 1.0224 11.00000 0.05 0.18
Q9 1 0.3943 1.3582 0.6692 11.00000 0.05 0.18
Q10 1 -0.0303 1.3972 0.7076 11.00000 0.05 0.18
Q11 1 0.7169 1.2136 0.4860 11.00000 0.05 0.18
Q12 1 0.5013 1.1628 0.6190 11.00000 0.05 0.18
Q13 1 0.2284 0.9269 0.9791 11.00000 0.05 0.18
Q14 1 0.2607 1.3345 0.6981 11.00000 0.05 0.17
Q15 1 0.2186 1.2401 0.6610 11.00000 0.05 0.17
Q16 1 0.2603 1.2227 0.7029 11.00000 0.05 0.17
Q17 1 0.3738 1.1369 0.6539 11.00000 0.05 0.17
Q18 1 0.1064 1.1533 0.8959 11.00000 0.05 0.16
Q19 1 0.2893 0.8892 1.0779 11.00000 0.05 0.16
Q20 1 0.2083 1.2383 1.1448 11.00000 0.05 0.15
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
H H7 0.214(2) 1.0985(18) 0.6861(13) 0.061(4) Uiso d . 1 1 . .
H H11 -0.014(2) 1.2611(16) 0.7709(12) 0.051(4) Uiso d . 1 1 . .
H H3 0.7134(19) 1.3440(16) 0.4536(12) 0.050(4) Uiso d . 1 1 . .
H H10 0.538(2) 1.4079(17) 0.6116(13) 0.061(4) Uiso d . 1 1 . .
H H4B 0.744(2) 1.0670(19) 0.5259(14) 0.064(4) Uiso d . 1 1 . .
H H12B -0.225(3) 1.480(2) 0.7002(18) 0.093(6) Uiso d . 1 1 . .
H H6 0.487(2) 1.0259(18) 0.6006(14) 0.064(4) Uiso d . 1 1 . .
H H9 0.267(2) 1.4757(18) 0.6996(14) 0.066(5) Uiso d . 1 1 . .
H H4A 0.816(2) 1.1609(18) 0.5930(15) 0.066(5) Uiso d . 1 1 . .
H H1A 0.603(2) 1.173(2) 0.3246(15) 0.073(5) Uiso d . 1 1 . .
H H1C 0.468(3) 1.291(2) 0.3788(16) 0.081(6) Uiso d . 1 1 . .
H H2B 0.929(3) 1.263(2) 0.3186(18) 0.085(6) Uiso d . 1 1 . .
H H2C 1.001(3) 1.205(2) 0.438(2) 0.102(8) Uiso d . 1 1 . .
H H12A -0.118(3) 1.413(2) 0.6042(19) 0.090(6) Uiso d . 1 1 . .
H H1B 0.591(3) 1.327(2) 0.2852(18) 0.085(6) Uiso d . 1 1 . .
H H1 0.107(2) 1.3514(19) 1.0060(15) 0.068(5) Uiso d . 1 1 . .
H H19 0.276(3) 0.649(2) 0.9227(19) 0.099(7) Uiso d . 1 1 . .
H H12C -0.080(3) 1.536(2) 0.6532(18) 0.093(7) Uiso d . 1 1 . .
H H2A 0.940(3) 1.108(2) 0.3691(17) 0.089(6) Uiso d . 1 1 . .
H H17 0.426(3) 0.840(2) 1.1552(19) 0.087(6) Uiso d . 1 1 . .
H H15A 0.198(4) 1.177(3) 1.166(2) 0.134(10) Uiso d . 1 1 . .
H H15B 0.342(4) 1.212(3) 1.113(3) 0.140(10) Uiso d . 1 1 . .
H H15C 0.371(4) 1.072(3) 1.171(2) 0.121(9) Uiso d . 1 1 . .
H H18 0.433(3) 0.615(2) 1.1025(19) 0.100(7) Uiso d . 1 1 . .
S S1 0.20178(5) 0.88866(4) 0.90928(3) 0.05992(13) Uani d . 1 1 . .
N N2 0.16268(14) 1.17435(11) 0.94142(8) 0.0464(2) Uani d . 1 1 . .
C C8 0.20740(16) 1.29536(11) 0.69966(9) 0.0410(2) Uani d . 1 1 . .
N N1 0.11506(16) 1.31606(11) 0.94519(9) 0.0499(2) Uani d . 1 1 . .
C C6 0.4414(2) 1.11989(12) 0.61919(10) 0.0515(3) Uani d . 1 1 . .
O O1 -0.01124(18) 1.53227(10) 0.86090(8) 0.0697(3) Uani d . 1 1 . .
C C11 0.02513(17) 1.34485(13) 0.75071(10) 0.0464(3) Uani d . 1 1 . .
C C9 0.30698(17) 1.38476(12) 0.67826(11) 0.0481(3) Uani d . 1 1 . .
C C10 0.46957(18) 1.34333(12) 0.62781(11) 0.0509(3) Uani d . 1 1 . .
C C5 0.54019(17) 1.20942(11) 0.59659(9) 0.0452(3) Uani d . 1 1 . .
C C7 0.2783(2) 1.16138(13) 0.67006(10) 0.0508(3) Uani d . 1 1 . .
C C16 0.27929(17) 0.94374(13) 1.02006(10) 0.0493(3) Uani d . 1 1 . .
C C4 0.71791(18) 1.16349(13) 0.54132(12) 0.0532(3) Uani d . 1 1 . .
C C14 0.24044(16) 1.09260(13) 1.02689(10) 0.0471(3) Uani d . 1 1 . .
C C13 0.03963(17) 1.40564(13) 0.85616(10) 0.0483(3) Uani d . 1 1 . .
C C3 0.73007(17) 1.25536(12) 0.43557(11) 0.0504(3) Uani d . 1 1 . .
C C19 0.2924(3) 0.71716(17) 0.96246(16) 0.0715(4) Uani d . 1 1 . .
C C15 0.2901(3) 1.1379(2) 1.13036(14) 0.0667(4) Uani d . 1 1 . .
C C17 0.3711(2) 0.83168(17) 1.09363(14) 0.0662(4) Uani d . 1 1 . .
C C1 0.5877(2) 1.26297(17) 0.35180(13) 0.0626(4) Uani d . 1 1 . .
C C12 -0.1107(2) 1.4535(2) 0.67142(15) 0.0662(4) Uani d . 1 1 . .
C C2 0.9153(2) 1.20371(19) 0.38798(19) 0.0730(5) Uani d . 1 1 . .
C C18 0.3772(3) 0.70272(18) 1.05916(17) 0.0793(5) Uani d . 1 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0657(2) 0.0562(2) 0.0589(2) -0.01866(16) 0.00501(16) -0.01461(15)
N2 0.0515(5) 0.0443(5) 0.0446(5) -0.0157(4) 0.0091(4) -0.0100(4)
C8 0.0512(6) 0.0374(5) 0.0349(5) -0.0146(4) 0.0009(4) -0.0062(4)
N1 0.0637(6) 0.0459(5) 0.0423(5) -0.0181(5) 0.0081(4) -0.0131(4)
C6 0.0726(8) 0.0343(5) 0.0478(6) -0.0158(5) 0.0117(6) -0.0113(4)
O1 0.1087(9) 0.0434(5) 0.0536(5) -0.0177(5) 0.0126(5) -0.0136(4)
C11 0.0506(6) 0.0452(6) 0.0464(6) -0.0183(5) 0.0035(5) -0.0101(5)
C9 0.0554(7) 0.0323(5) 0.0572(7) -0.0135(5) 0.0081(5) -0.0107(5)
C10 0.0545(7) 0.0363(5) 0.0632(7) -0.0163(5) 0.0087(6) -0.0077(5)
C5 0.0543(6) 0.0348(5) 0.0413(5) -0.0081(4) 0.0028(5) -0.0019(4)
C7 0.0706(8) 0.0403(6) 0.0494(6) -0.0263(6) 0.0123(6) -0.0134(5)
C16 0.0489(6) 0.0508(6) 0.0459(6) -0.0128(5) 0.0103(5) -0.0078(5)
C4 0.0526(7) 0.0384(6) 0.0581(7) -0.0022(5) 0.0054(5) -0.0006(5)
C14 0.0454(6) 0.0516(6) 0.0437(6) -0.0141(5) 0.0089(4) -0.0098(5)
C13 0.0564(7) 0.0447(6) 0.0460(6) -0.0176(5) 0.0111(5) -0.0116(5)
C3 0.0542(7) 0.0345(5) 0.0573(7) -0.0073(5) 0.0124(5) -0.0062(5)
C19 0.0836(11) 0.0522(8) 0.0815(11) -0.0230(7) 0.0200(9) -0.0180(7)
C15 0.0766(10) 0.0660(9) 0.0523(8) -0.0127(8) -0.0068(7) -0.0152(7)
C17 0.0760(10) 0.0569(8) 0.0569(8) -0.0110(7) 0.0005(7) -0.0022(6)
C1 0.0711(9) 0.0559(8) 0.0540(8) -0.0124(7) 0.0055(7) -0.0043(6)
C12 0.0561(8) 0.0679(9) 0.0691(9) -0.0121(7) -0.0106(7) -0.0087(8)
C2 0.0617(9) 0.0606(9) 0.0887(12) -0.0100(7) 0.0251(9) -0.0085(8)
C18 0.0958(13) 0.0514(8) 0.0786(11) -0.0105(8) 0.0100(9) 0.0008(8)
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 0 '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 0.006 '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
C19 S1 C16 . . 91.71(8) ?
C14 N2 N1 . . 117.92(10) ?
C9 C8 C7 . . 117.67(11) ?
C9 C8 C11 . . 120.64(10) ?
C7 C8 C11 . . 121.67(11) ?
C13 N1 N2 . . 120.01(10) ?
C13 N1 H1 . . 116.0(12) ?
N2 N1 H1 . . 122.2(12) ?
C5 C6 C7 . . 121.56(11) ?
C5 C6 H6 . . 119.9(10) ?
C7 C6 H6 . . 118.5(10) ?
C8 C11 C13 . . 109.93(10) ?
C8 C11 C12 . . 111.19(12) ?
C13 C11 C12 . . 110.02(11) ?
C8 C11 H11 . . 107.7(8) ?
C13 C11 H11 . . 107.3(9) ?
C12 C11 H11 . . 110.6(9) ?
C10 C9 C8 . . 121.41(10) ?
C10 C9 H9 . . 117.7(11) ?
C8 C9 H9 . . 120.9(11) ?
C9 C10 C5 . . 121.13(11) ?
C9 C10 H10 . . 120.7(9) ?
C5 C10 H10 . . 118.1(10) ?
C6 C5 C10 . . 117.32(11) ?
C6 C5 C4 . . 121.29(11) ?
C10 C5 C4 . . 121.38(11) ?
C6 C7 C8 . . 120.91(11) ?
C6 C7 H7 . . 120.5(10) ?
C8 C7 H7 . . 118.6(10) ?
C17 C16 C14 . . 129.06(13) ?
C17 C16 S1 . . 110.69(11) ?
C14 C16 S1 . . 120.23(10) ?
C5 C4 C3 . . 114.56(10) ?
C5 C4 H4B . . 109.1(10) ?
C3 C4 H4B . . 109.4(10) ?
C5 C4 H4A . . 110.0(10) ?
C3 C4 H4A . . 108.2(10) ?
H4B C4 H4A . . 105.1(13) ?
N2 C14 C16 . . 115.38(11) ?
N2 C14 C15 . . 125.65(13) ?
C16 C14 C15 . . 118.95(12) ?
O1 C13 N1 . . 120.17(12) ?
O1 C13 C11 . . 121.97(12) ?
N1 C13 C11 . . 117.84(11) ?
C1 C3 C2 . . 110.69(14) ?
C1 C3 C4 . . 111.69(12) ?
C2 C3 C4 . . 110.71(12) ?
C1 C3 H3 . . 108.8(9) ?
C2 C3 H3 . . 107.3(9) ?
C4 C3 H3 . . 107.4(9) ?
C18 C19 S1 . . 112.06(14) ?
C18 C19 H19 . . 130.0(14) ?
S1 C19 H19 . . 118.0(14) ?
C14 C15 H15A . . 112(2) ?
C14 C15 H15B . . 110.5(19) ?
H15A C15 H15B . . 102(3) ?
C14 C15 H15C . . 113.9(18) ?
H15A C15 H15C . . 113(3) ?
H15B C15 H15C . . 105(2) ?
C16 C17 C18 . . 112.44(16) ?
C16 C17 H17 . . 123.3(14) ?
C18 C17 H17 . . 124.2(14) ?
C3 C1 H1A . . 113.0(11) ?
C3 C1 H1C . . 114.2(12) ?
H1A C1 H1C . . 104.8(16) ?
C3 C1 H1B . . 111.6(12) ?
H1A C1 H1B . . 104.6(16) ?
H1C C1 H1B . . 108.0(16) ?
C11 C12 H12B . . 111.8(14) ?
C11 C12 H12A . . 108.8(13) ?
H12B C12 H12A . . 107.1(18) ?
C11 C12 H12C . . 112.5(14) ?
H12B C12 H12C . . 107.5(18) ?
H12A C12 H12C . . 109.0(19) ?
C3 C2 H2B . . 112.8(11) ?
C3 C2 H2C . . 110.4(15) ?
H2B C2 H2C . . 106.9(19) ?
C3 C2 H2A . . 109.9(12) ?
H2B C2 H2A . . 107.1(17) ?
H2C C2 H2A . . 109.6(19) ?
C19 C18 C17 . . 113.10(16) ?
C19 C18 H18 . . 124.1(14) ?
C17 C18 H18 . . 122.7(14) ?
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 C19 . 1.7115(18) ?
S1 C16 . 1.7225(14) ?
N2 C14 . 1.2862(16) ?
N2 N1 . 1.3761(14) ?
C8 C9 . 1.3860(17) ?
C8 C7 . 1.3881(15) ?
C8 C11 . 1.5175(17) ?
N1 C13 . 1.3473(17) ?
N1 H1 . 0.859(19) ?
C6 C5 . 1.3841(18) ?
C6 C7 . 1.3853(19) ?
C6 H6 . 0.962(17) ?
O1 C13 . 1.2297(15) ?
C11 C13 . 1.5208(17) ?
C11 C12 . 1.527(2) ?
C11 H11 . 1.002(16) ?
C9 C10 . 1.3793(18) ?
C9 H9 . 0.945(17) ?
C10 C5 . 1.3949(16) ?
C10 H10 . 0.979(17) ?
C5 C4 . 1.5087(18) ?
C7 H7 . 0.942(18) ?
C16 C17 . 1.373(2) ?
C16 C14 . 1.4599(18) ?
C4 C3 . 1.5300(18) ?
C4 H4B . 0.978(18) ?
C4 H4A . 1.003(18) ?
C14 C15 . 1.5005(19) ?
C3 C1 . 1.512(2) ?
C3 C2 . 1.521(2) ?
C3 H3 . 0.923(15) ?
C19 C18 . 1.341(3) ?
C19 H19 . 0.93(2) ?
C15 H15A . 0.85(3) ?
C15 H15B . 0.97(4) ?
C15 H15C . 0.87(3) ?
C17 C18 . 1.414(3) ?
C17 H17 . 0.90(2) ?
C1 H1A . 0.98(2) ?
C1 H1C . 0.96(2) ?
C1 H1B . 0.99(2) ?
C12 H12B . 0.93(2) ?
C12 H12A . 0.98(2) ?
C12 H12C . 0.95(2) ?
C2 H2B . 1.01(2) ?
C2 H2C . 0.92(3) ?
C2 H2A . 0.99(2) ?
C18 H18 . 0.96(2) ?
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
N1 H1 O1 2_587 0.859(18) 2.119(18) 2.9537(15) 163.6(16)
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
C14 N2 N1 C13 . . . . 177.41(11) ?
C9 C8 C11 C13 . . . . -53.84(15) ?
C7 C8 C11 C13 . . . . 127.93(12) ?
C9 C8 C11 C12 . . . . 68.24(15) ?
C7 C8 C11 C12 . . . . -109.99(14) ?
C7 C8 C9 C10 . . . . 0.99(19) ?
C11 C8 C9 C10 . . . . -177.31(12) ?
C8 C9 C10 C5 . . . . -0.2(2) ?
C7 C6 C5 C10 . . . . 0.43(19) ?
C7 C6 C5 C4 . . . . 179.90(12) ?
C9 C10 C5 C6 . . . . -0.56(19) ?
C9 C10 C5 C4 . . . . 179.97(12) ?
C5 C6 C7 C8 . . . . 0.4(2) ?
C9 C8 C7 C6 . . . . -1.11(19) ?
C11 C8 C7 C6 . . . . 177.17(12) ?
C19 S1 C16 C17 . . . . 0.06(12) ?
C19 S1 C16 C14 . . . . -178.63(11) ?
C6 C5 C4 C3 . . . . 123.70(14) ?
C10 C5 C4 C3 . . . . -56.85(18) ?
N1 N2 C14 C16 . . . . 176.95(10) ?
N1 N2 C14 C15 . . . . -2.2(2) ?
C17 C16 C14 N2 . . . . 175.00(14) ?
S1 C16 C14 N2 . . . . -6.57(15) ?
C17 C16 C14 C15 . . . . -5.8(2) ?
S1 C16 C14 C15 . . . . 172.59(12) ?
N2 N1 C13 O1 . . . . 176.36(12) ?
N2 N1 C13 C11 . . . . -5.30(17) ?
C8 C11 C13 O1 . . . . 103.88(14) ?
C12 C11 C13 O1 . . . . -18.90(18) ?
C8 C11 C13 N1 . . . . -74.43(14) ?
C12 C11 C13 N1 . . . . 162.80(13) ?
C5 C4 C3 C1 . . . . -57.96(16) ?
C5 C4 C3 C2 . . . . 178.20(14) ?
C16 S1 C19 C18 . . . . -0.08(15) ?
C14 C16 C17 C18 . . . . 178.51(14) ?
S1 C16 C17 C18 . . . . -0.04(19) ?
S1 C19 C18 C17 . . . . 0.1(2) ?
C16 C17 C18 C19 . . . . 0.0(2) ?