##############################################################################
# #
# This CIF contains the data in a paper accepted for publication in #
# Acta Crystallographica Section E. It conforms to the requirements of #
# Notes for Authors for Acta Crystallographica Section E, and has been #
# peer reviewed under the auspices of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary is obtainable from #
# ftp://ftp.iucr.org/pub/cif_core.dic. #
# #
# Software is freely available for graphical display of the structure(s) #
# in this CIF. For information consult the CIF software page #
# http://www.iucr.org/resources/cif/software. #
# #
# This file may be used for bona fide research purposes within the #
# scientific community so long as proper attribution is given to the journal #
# article from which it was obtained. #
# #
##############################################################################
data_global
_audit_creation_method 'WinGX routine CIF_UPDATE'
_audit_conform_dict_name cif_core.dic
_audit_conform_dict_version 2.4
_journal_date_recd_electronic 2013-12-10
_journal_date_accepted 2013-12-14
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2014
_journal_volume 70
_journal_issue 1
_journal_page_first o80
_journal_page_last o80
_journal_paper_category QO
_journal_paper_doi 10.1107/S1600536813033874
_journal_coeditor_code IS5326
_publ_contact_author_name 'Cabrera-Vivas, Blanca M.'
_publ_contact_author_address
;
Facultad de Ciencias Qu\'imicas
Benem\'erita Universidad Aut\'onoma de Puebla 72570,
Puebla, Pue., Mexico
;
_publ_contact_author_email 'bmcabreravivas@yahoo.com'
_publ_contact_author_fax '00(000)0000000'
_publ_contact_author_phone '+52 (222) 2295500 '
_publ_section_title
;
(E)-1,1-Diphenyl-2-(thiophen-2-ylmethylidene)hydrazine
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
'Cabrera-Vivas, Blanca M.' ?
;
Facultad de Ciencias Qu\'imicas
Benem\'erita Universidad Aut\'onoma de Puebla 72570, Puebla, Pue., Mexico
;
'Flores-Alamo, Marcos' .
;
Facultad de Qu\'imica
Universidad Nacional Aut\'onoma de M\'exico
04510, M\'exico DF, Mexico
;
'Mel\'endrez-Lu\'evano, Ruth' .
;
Facultad de Ciencias Qu\'imicas
Benem\'erita Universidad Aut\'onoma de Puebla 72570, Puebla, Pue., Mexico
;
'Mel\'endez-Balbuena, Lidia' .
;
Facultad de Ciencias Qu\'imicas
Benem\'erita Universidad Aut\'onoma de Puebla 72570, Puebla, Pue., Mexico
;
'Ramirez, Juan C.' .
;
Facultad de Ciencias Qu\'imicas
Benem\'erita Universidad Aut\'onoma de Puebla 72570, Puebla, Pue., Mexico
;
data_I
_database_code_depnum_ccdc_archive 'CCDC 977136'
_audit_creation_method 'WinGX routine CIF_UPDATE'
_chemical_name_systematic
;
(E)-1,1-Diphenyl-2-(thiophen-2-ylmethylidene)hydrazine
;
_chemical_formula_moiety 'C17 H14 N2 S'
_chemical_formula_sum 'C17 H14 N2 S'
_chemical_formula_iupac 'C17 H14 N2 S'
_chemical_formula_weight 278.36
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 9.8336(11)
_cell_length_b 9.8665(9)
_cell_length_c 16.6357(8)
_cell_angle_alpha 100.290(6)
_cell_angle_beta 101.696(7)
_cell_angle_gamma 109.129(9)
_cell_volume 1439.9(2)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 6444
_cell_measurement_theta_min 3.5597
_cell_measurement_theta_max 25.9999
_cell_measurement_temperature 144(2)
_exptl_crystal_description prism
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.579
_exptl_crystal_size_mid 0.511
_exptl_crystal_size_min 0.362
_exptl_crystal_density_diffrn 1.284
_exptl_crystal_F_000 584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -13 0 0.1514
-2 12 -13 0.1866
0 0 -22 0.2524
0 0 22 0.2524
12 -1 -15 0.1913
-12 1 15 0.1913
13 -3 4 0.1811
-13 3 -4 0.1811
_exptl_absorpt_coefficient_mu 0.215
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2012)
;
_exptl_absorpt_correction_T_min 0.916
_exptl_absorpt_correction_T_max 0.939
_exptl_special_details ?
_diffrn_ambient_temperature 144(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Agilent Xcalibur (Atlas, Gemini)'
_diffrn_measurement_method '\w scans'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_reflns_number 10771
_diffrn_reflns_av_R_equivalents 0.0197
_diffrn_reflns_theta_min 3.568
_diffrn_reflns_theta_max 26.065
_diffrn_reflns_theta_full 25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 20
_refine_special_details ?
_reflns_number_total 5672
_reflns_number_gt 4856
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0486
_refine_ls_R_factor_gt 0.0394
_refine_ls_wR_factor_gt 0.0916
_refine_ls_wR_factor_ref 0.0987
_refine_ls_goodness_of_fit_ref 1.074
_refine_ls_restrained_S_all 1.074
_refine_ls_number_reflns 5672
_refine_ls_number_parameters 361
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment constr
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.4189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max 0
_refine_ls_shift/su_mean 0
_refine_diff_density_max 0.225
_refine_diff_density_min -0.331
_refine_ls_extinction_method none
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2012)
;
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics 'Mercury (Macrae et al., 2006)'
_computing_publication_material 'WinGX (Farrugia, 2012)'
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 S1A 0.45980(5) 0.49688(5) 0.64718(3) 0.03525(13) Uani d 1 . .
N N1A 0.22725(17) 0.04849(15) 0.46812(8) 0.0294(3) Uani d 1 . .
N N2A 0.29506(15) 0.18305(15) 0.52848(8) 0.0258(3) Uani d 1 . .
C C1A 0.14928(18) 0.05017(18) 0.38736(10) 0.0230(3) Uani d 1 . .
C C2A 0.17908(19) 0.18184(19) 0.36238(11) 0.0277(4) Uani d 1 . .
H H2A 0.2535 0.272 0.3995 0.033 Uiso calc 1 . .
C C3A 0.0996(2) 0.1807(2) 0.28310(11) 0.0333(4) Uani d 1 . .
H H3A 0.1199 0.2709 0.2664 0.04 Uiso calc 1 . .
C C4A -0.0092(2) 0.0502(2) 0.22784(11) 0.0346(4) Uani d 1 . .
H H4A -0.0628 0.0505 0.1736 0.042 Uiso calc 1 . .
C C5A -0.0385(2) -0.0800(2) 0.25262(11) 0.0328(4) Uani d 1 . .
H H5A -0.113 -0.1699 0.2152 0.039 Uiso calc 1 . .
C C6A 0.03982(19) -0.08112(19) 0.33190(10) 0.0284(4) Uani d 1 . .
H H6A 0.0187 -0.1715 0.3483 0.034 Uiso calc 1 . .
C C7A 0.21917(18) -0.08886(17) 0.48812(10) 0.0238(3) Uani d 1 . .
C C8A 0.11947(19) -0.15270(19) 0.53117(11) 0.0294(4) Uani d 1 . .
H H8A 0.0551 -0.106 0.5474 0.035 Uiso calc 1 . .
C C9A 0.1137(2) -0.28481(19) 0.55049(11) 0.0329(4) Uani d 1 . .
H H9A 0.0454 -0.3287 0.5802 0.039 Uiso calc 1 . .
C C10A 0.2069(2) -0.35305(19) 0.52681(11) 0.0328(4) Uani d 1 . .
H H10A 0.2022 -0.444 0.5399 0.039 Uiso calc 1 . .
C C11A 0.30686(19) -0.28940(19) 0.48412(11) 0.0320(4) Uani d 1 . .
H H11A 0.3709 -0.3366 0.4679 0.038 Uiso calc 1 . .
C C12A 0.31402(18) -0.15642(18) 0.46491(10) 0.0274(4) Uani d 1 . .
H H12A 0.3835 -0.1119 0.436 0.033 Uiso calc 1 . .
C C13A 0.35204(18) 0.18705(18) 0.60598(10) 0.0259(4) Uani d 1 . .
H H13A 0.3475 0.0974 0.6209 0.031 Uiso calc 1 . .
C C14A 0.42304(18) 0.32729(18) 0.67056(10) 0.0250(4) Uani d 1 . .
C C15A 0.46818(19) 0.34694(19) 0.75658(11) 0.0309(4) Uani d 1 . .
H H15A 0.4591 0.267 0.7823 0.037 Uiso calc 1 . .
C C16A 0.52983(18) 0.49809(19) 0.80343(11) 0.0309(4) Uani d 1 . .
H H16A 0.5649 0.5303 0.8638 0.037 Uiso calc 1 . .
C C17A 0.5333(2) 0.5912(2) 0.75320(12) 0.0347(4) Uani d 1 . .
H H17A 0.5718 0.6965 0.7738 0.042 Uiso calc 1 . .
S S1B 0.49868(5) 0.03271(5) -0.12555(3) 0.03013(12) Uani d 1 . .
N N1B 0.96060(14) 0.28458(16) 0.04326(8) 0.0260(3) Uani d 1 . .
N N2B 0.82065(14) 0.20862(14) -0.01346(8) 0.0233(3) Uani d 1 . .
C C1B 0.96712(18) 0.36467(17) 0.12427(10) 0.0221(3) Uani d 1 . .
C C2B 0.84018(19) 0.33497(19) 0.15375(11) 0.0271(4) Uani d 1 . .
H H2B 0.7471 0.2606 0.1192 0.032 Uiso calc 1 . .
C C3B 0.8508(2) 0.4147(2) 0.23387(11) 0.0320(4) Uani d 1 . .
H H3B 0.764 0.3944 0.2537 0.038 Uiso calc 1 . .
C C4B 0.9854(2) 0.52359(19) 0.28560(11) 0.0331(4) Uani d 1 . .
H H4B 0.9919 0.576 0.3409 0.04 Uiso calc 1 . .
C C5B 1.1098(2) 0.55446(19) 0.25521(11) 0.0331(4) Uani d 1 . .
H H5B 1.2022 0.6302 0.2896 0.04 Uiso calc 1 . .
C C6B 1.10198(19) 0.47654(18) 0.17521(11) 0.0273(4) Uani d 1 . .
H H6B 1.1884 0.4993 0.1551 0.033 Uiso calc 1 . .
C C7B 1.09374(17) 0.29233(17) 0.01841(10) 0.0217(3) Uani d 1 . .
C C8B 1.15424(18) 0.39775(19) -0.02261(10) 0.0270(4) Uani d 1 . .
H H8B 1.1103 0.4682 -0.0321 0.032 Uiso calc 1 . .
C C9B 1.27897(19) 0.40038(19) -0.04985(10) 0.0284(4) Uani d 1 . .
H H9B 1.3209 0.4731 -0.0777 0.034 Uiso calc 1 . .
C C10B 1.34251(18) 0.29745(19) -0.03651(10) 0.0274(4) Uani d 1 . .
H H10B 1.4278 0.2992 -0.0555 0.033 Uiso calc 1 . .
C C11B 1.28180(19) 0.19156(19) 0.00450(11) 0.0292(4) Uani d 1 . .
H H11B 1.3255 0.1209 0.0137 0.035 Uiso calc 1 . .
C C12B 1.15722(18) 0.18903(18) 0.03205(10) 0.0254(4) Uani d 1 . .
H H12B 1.1155 0.1167 0.0602 0.03 Uiso calc 1 . .
C C13B 0.81062(18) 0.14782(17) -0.09080(10) 0.0235(3) Uani d 1 . .
H H13B 0.8991 0.1555 -0.1075 0.028 Uiso calc 1 . .
C C14B 0.66548(17) 0.06796(17) -0.15229(10) 0.0226(3) Uani d 1 . .
C C15B 0.63864(19) 0.01036(19) -0.23772(11) 0.0279(4) Uani d 1 . .
H H15B 0.7159 0.0176 -0.2649 0.033 Uiso calc 1 . .
C C16B 0.48434(19) -0.06090(19) -0.28138(11) 0.0304(4) Uani d 1 . .
H H16B 0.447 -0.1064 -0.3409 0.036 Uiso calc 1 . .
C C17B 0.39578(19) -0.05744(19) -0.22952(11) 0.0313(4) Uani d 1 . .
H H17B 0.2893 -0.0997 -0.2482 0.038 Uiso calc 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
S1A 0.0430(3) 0.0264(2) 0.0326(3) 0.0123(2) 0.0031(2) 0.00904(19)
N1A 0.0417(9) 0.0208(7) 0.0206(7) 0.0096(6) 0.0033(7) 0.0038(6)
N2A 0.0285(7) 0.0226(7) 0.0232(7) 0.0079(6) 0.0062(6) 0.0031(6)
C1A 0.0251(8) 0.0267(8) 0.0198(8) 0.0115(7) 0.0092(7) 0.0055(7)
C2A 0.0304(9) 0.0260(9) 0.0263(9) 0.0095(7) 0.0091(8) 0.0068(7)
C3A 0.0431(11) 0.0354(10) 0.0301(9) 0.0210(9) 0.0133(9) 0.0145(8)
C4A 0.0360(10) 0.0478(11) 0.0251(9) 0.0230(9) 0.0065(8) 0.0104(8)
C5A 0.0287(9) 0.0366(10) 0.0274(9) 0.0113(8) 0.0042(8) 0.0009(8)
C6A 0.0301(9) 0.0266(9) 0.0258(9) 0.0085(7) 0.0078(8) 0.0047(7)
C7A 0.0285(9) 0.0218(8) 0.0183(8) 0.0083(7) 0.0033(7) 0.0044(6)
C8A 0.0260(9) 0.0316(9) 0.0295(9) 0.0102(7) 0.0087(8) 0.0057(8)
C9A 0.0322(9) 0.0311(10) 0.0304(9) 0.0040(8) 0.0081(8) 0.0125(8)
C10A 0.0337(10) 0.0227(9) 0.0324(10) 0.0072(8) -0.0050(8) 0.0074(8)
C11A 0.0297(9) 0.0309(9) 0.0318(10) 0.0154(8) 0.0012(8) 0.0007(8)
C12A 0.0247(8) 0.0282(9) 0.0235(8) 0.0057(7) 0.0063(7) 0.0013(7)
C13A 0.0291(9) 0.0240(8) 0.0249(9) 0.0101(7) 0.0074(7) 0.0071(7)
C14A 0.0228(8) 0.0250(8) 0.0250(8) 0.0082(7) 0.0047(7) 0.0053(7)
C15A 0.0325(9) 0.0296(9) 0.0258(9) 0.0073(8) 0.0052(8) 0.0075(7)
C16A 0.0252(9) 0.0345(10) 0.0238(9) 0.0065(8) 0.0032(7) -0.0014(8)
C17A 0.0293(9) 0.0258(9) 0.0401(11) 0.0083(8) 0.0037(8) -0.0017(8)
S1B 0.0233(2) 0.0401(3) 0.0284(2) 0.01185(19) 0.00921(19) 0.0106(2)
N1B 0.0180(7) 0.0343(8) 0.0204(7) 0.0075(6) 0.0031(6) 0.0014(6)
N2B 0.0205(7) 0.0243(7) 0.0221(7) 0.0069(6) 0.0031(6) 0.0050(6)
C1B 0.0262(8) 0.0232(8) 0.0187(8) 0.0114(7) 0.0047(7) 0.0077(7)
C2B 0.0258(9) 0.0286(9) 0.0258(9) 0.0079(7) 0.0082(7) 0.0082(7)
C3B 0.0393(10) 0.0343(10) 0.0314(9) 0.0176(8) 0.0194(9) 0.0129(8)
C4B 0.0491(11) 0.0275(9) 0.0254(9) 0.0173(8) 0.0138(9) 0.0044(7)
C5B 0.0373(10) 0.0269(9) 0.0268(9) 0.0084(8) 0.0030(8) 0.0015(7)
C6B 0.0268(9) 0.0284(9) 0.0253(9) 0.0097(7) 0.0061(7) 0.0063(7)
C7B 0.0184(8) 0.0244(8) 0.0174(7) 0.0058(6) 0.0022(6) 0.0012(6)
C8B 0.0266(9) 0.0284(9) 0.0267(9) 0.0117(7) 0.0050(7) 0.0097(7)
C9B 0.0290(9) 0.0293(9) 0.0242(9) 0.0064(7) 0.0078(7) 0.0094(7)
C10B 0.0217(8) 0.0328(9) 0.0240(8) 0.0084(7) 0.0078(7) 0.0009(7)
C11B 0.0278(9) 0.0258(9) 0.0329(9) 0.0126(7) 0.0053(8) 0.0039(7)
C12B 0.0262(9) 0.0218(8) 0.0248(8) 0.0062(7) 0.0056(7) 0.0056(7)
C13B 0.0218(8) 0.0253(8) 0.0234(8) 0.0089(7) 0.0060(7) 0.0065(7)
C14B 0.0230(8) 0.0226(8) 0.0232(8) 0.0094(7) 0.0073(7) 0.0060(7)
C15B 0.0250(9) 0.0321(9) 0.0254(9) 0.0111(7) 0.0073(7) 0.0044(7)
C16B 0.0302(9) 0.0284(9) 0.0252(9) 0.0092(7) -0.0012(8) 0.0033(7)
C17B 0.0217(8) 0.0317(9) 0.0356(10) 0.0072(7) 0.0004(8) 0.0113(8)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
S1A C17A . 1.7190(19) ?
S1A C14A . 1.7247(17) ?
N1A N2A . 1.3739(19) ?
N1A C1A . 1.411(2) ?
N1A C7A . 1.433(2) ?
N2A C13A . 1.285(2) ?
C1A C2A . 1.392(2) ?
C1A C6A . 1.394(2) ?
C2A C3A . 1.386(2) ?
C2A H2A . 0.95 ?
C3A C4A . 1.387(3) ?
C3A H3A . 0.95 ?
C4A C5A . 1.378(3) ?
C4A H4A . 0.95 ?
C5A C6A . 1.390(2) ?
C5A H5A . 0.95 ?
C6A H6A . 0.95 ?
C7A C8A . 1.383(2) ?
C7A C12A . 1.387(2) ?
C8A C9A . 1.384(2) ?
C8A H8A . 0.95 ?
C9A C10A . 1.379(3) ?
C9A H9A . 0.95 ?
C10A C11A . 1.379(3) ?
C10A H10A . 0.95 ?
C11A C12A . 1.388(2) ?
C11A H11A . 0.95 ?
C12A H12A . 0.95 ?
C13A C14A . 1.445(2) ?
C13A H13A . 0.95 ?
C14A C15A . 1.367(2) ?
C15A C16A . 1.414(2) ?
C15A H15A . 0.95 ?
C16A C17A . 1.345(3) ?
C16A H16A . 0.95 ?
C17A H17A . 0.95 ?
S1B C17B . 1.7198(18) ?
S1B C14B . 1.7281(16) ?
N1B N2B . 1.3751(18) ?
N1B C1B . 1.413(2) ?
N1B C7B . 1.434(2) ?
N2B C13B . 1.288(2) ?
C1B C2B . 1.394(2) ?
C1B C6B . 1.395(2) ?
C2B C3B . 1.386(2) ?
C2B H2B . 0.95 ?
C3B C4B . 1.387(3) ?
C3B H3B . 0.95 ?
C4B C5B . 1.381(3) ?
C4B H4B . 0.95 ?
C5B C6B . 1.386(2) ?
C5B H5B . 0.95 ?
C6B H6B . 0.95 ?
C7B C8B . 1.384(2) ?
C7B C12B . 1.386(2) ?
C8B C9B . 1.385(2) ?
C8B H8B . 0.95 ?
C9B C10B . 1.382(2) ?
C9B H9B . 0.95 ?
C10B C11B . 1.387(2) ?
C10B H10B . 0.95 ?
C11B C12B . 1.387(2) ?
C11B H11B . 0.95 ?
C12B H12B . 0.95 ?
C13B C14B . 1.445(2) ?
C13B H13B . 0.95 ?
C14B C15B . 1.369(2) ?
C15B C16B . 1.413(2) ?
C15B H15B . 0.95 ?
C16B C17B . 1.348(3) ?
C16B H16B . 0.95 ?
C17B H17B . 0.95 ?
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
C17A S1A C14A . . 91.75(9) ?
N2A N1A C1A . . 116.17(13) ?
N2A N1A C7A . . 122.29(13) ?
C1A N1A C7A . . 121.09(13) ?
C13A N2A N1A . . 119.40(14) ?
C2A C1A C6A . . 119.30(15) ?
C2A C1A N1A . . 120.86(15) ?
C6A C1A N1A . . 119.83(15) ?
C3A C2A C1A . . 119.70(16) ?
C3A C2A H2A . . 120.1 ?
C1A C2A H2A . . 120.1 ?
C2A C3A C4A . . 121.05(17) ?
C2A C3A H3A . . 119.5 ?
C4A C3A H3A . . 119.5 ?
C5A C4A C3A . . 119.19(16) ?
C5A C4A H4A . . 120.4 ?
C3A C4A H4A . . 120.4 ?
C4A C5A C6A . . 120.59(17) ?
C4A C5A H5A . . 119.7 ?
C6A C5A H5A . . 119.7 ?
C5A C6A C1A . . 120.16(16) ?
C5A C6A H6A . . 119.9 ?
C1A C6A H6A . . 119.9 ?
C8A C7A C12A . . 120.14(15) ?
C8A C7A N1A . . 120.52(15) ?
C12A C7A N1A . . 119.34(14) ?
C7A C8A C9A . . 119.80(16) ?
C7A C8A H8A . . 120.1 ?
C9A C8A H8A . . 120.1 ?
C10A C9A C8A . . 120.23(16) ?
C10A C9A H9A . . 119.9 ?
C8A C9A H9A . . 119.9 ?
C11A C10A C9A . . 120.12(16) ?
C11A C10A H10A . . 119.9 ?
C9A C10A H10A . . 119.9 ?
C10A C11A C12A . . 120.06(16) ?
C10A C11A H11A . . 120 ?
C12A C11A H11A . . 120 ?
C7A C12A C11A . . 119.65(15) ?
C7A C12A H12A . . 120.2 ?
C11A C12A H12A . . 120.2 ?
N2A C13A C14A . . 120.29(15) ?
N2A C13A H13A . . 119.9 ?
C14A C13A H13A . . 119.9 ?
C15A C14A C13A . . 126.66(16) ?
C15A C14A S1A . . 110.41(13) ?
C13A C14A S1A . . 122.92(13) ?
C14A C15A C16A . . 113.27(16) ?
C14A C15A H15A . . 123.4 ?
C16A C15A H15A . . 123.4 ?
C17A C16A C15A . . 112.64(16) ?
C17A C16A H16A . . 123.7 ?
C15A C16A H16A . . 123.7 ?
C16A C17A S1A . . 111.92(13) ?
C16A C17A H17A . . 124 ?
S1A C17A H17A . . 124 ?
C17B S1B C14B . . 91.65(8) ?
N2B N1B C1B . . 116.88(13) ?
N2B N1B C7B . . 121.16(12) ?
C1B N1B C7B . . 121.74(13) ?
C13B N2B N1B . . 118.81(13) ?
C2B C1B C6B . . 119.38(15) ?
C2B C1B N1B . . 121.00(15) ?
C6B C1B N1B . . 119.62(14) ?
C3B C2B C1B . . 119.53(16) ?
C3B C2B H2B . . 120.2 ?
C1B C2B H2B . . 120.2 ?
C2B C3B C4B . . 121.33(16) ?
C2B C3B H3B . . 119.3 ?
C4B C3B H3B . . 119.3 ?
C5B C4B C3B . . 118.76(16) ?
C5B C4B H4B . . 120.6 ?
C3B C4B H4B . . 120.6 ?
C4B C5B C6B . . 120.98(17) ?
C4B C5B H5B . . 119.5 ?
C6B C5B H5B . . 119.5 ?
C5B C6B C1B . . 119.99(16) ?
C5B C6B H6B . . 120 ?
C1B C6B H6B . . 120 ?
C8B C7B C12B . . 120.21(15) ?
C8B C7B N1B . . 120.15(14) ?
C12B C7B N1B . . 119.57(14) ?
C7B C8B C9B . . 119.86(15) ?
C7B C8B H8B . . 120.1 ?
C9B C8B H8B . . 120.1 ?
C10B C9B C8B . . 120.13(15) ?
C10B C9B H9B . . 119.9 ?
C8B C9B H9B . . 119.9 ?
C9B C10B C11B . . 120.04(15) ?
C9B C10B H10B . . 120 ?
C11B C10B H10B . . 120 ?
C12B C11B C10B . . 119.91(16) ?
C12B C11B H11B . . 120 ?
C10B C11B H11B . . 120 ?
C7B C12B C11B . . 119.83(15) ?
C7B C12B H12B . . 120.1 ?
C11B C12B H12B . . 120.1 ?
N2B C13B C14B . . 120.34(15) ?
N2B C13B H13B . . 119.8 ?
C14B C13B H13B . . 119.8 ?
C15B C14B C13B . . 126.43(15) ?
C15B C14B S1B . . 110.52(12) ?
C13B C14B S1B . . 123.05(12) ?
C14B C15B C16B . . 113.16(15) ?
C14B C15B H15B . . 123.4 ?
C16B C15B H15B . . 123.4 ?
C17B C16B C15B . . 112.77(16) ?
C17B C16B H16B . . 123.6 ?
C15B C16B H16B . . 123.6 ?
C16B C17B S1B . . 111.90(13) ?
C16B C17B H17B . . 124.1 ?
S1B C17B H17B . . 124.1 ?
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
C1A N1A N2A C13A . . . . 171.50(14) ?
C7A N1A N2A C13A . . . . -0.8(2) ?
N2A N1A C1A C2A . . . . 19.8(2) ?
C7A N1A C1A C2A . . . . -167.71(15) ?
N2A N1A C1A C6A . . . . -159.52(14) ?
C7A N1A C1A C6A . . . . 12.9(2) ?
C6A C1A C2A C3A . . . . 0.2(2) ?
N1A C1A C2A C3A . . . . -179.22(15) ?
C1A C2A C3A C4A . . . . -0.2(3) ?
C2A C3A C4A C5A . . . . 0.2(3) ?
C3A C4A C5A C6A . . . . -0.1(3) ?
C4A C5A C6A C1A . . . . 0.0(3) ?
C2A C1A C6A C5A . . . . 0.0(2) ?
N1A C1A C6A C5A . . . . 179.33(15) ?
N2A N1A C7A C8A . . . . 75.1(2) ?
C1A N1A C7A C8A . . . . -96.82(19) ?
N2A N1A C7A C12A . . . . -103.95(18) ?
C1A N1A C7A C12A . . . . 84.1(2) ?
C12A C7A C8A C9A . . . . -0.5(2) ?
N1A C7A C8A C9A . . . . -179.57(15) ?
C7A C8A C9A C10A . . . . -0.1(3) ?
C8A C9A C10A C11A . . . . 0.4(3) ?
C9A C10A C11A C12A . . . . 0.0(3) ?
C8A C7A C12A C11A . . . . 0.9(2) ?
N1A C7A C12A C11A . . . . 179.96(15) ?
C10A C11A C12A C7A . . . . -0.6(2) ?
N1A N2A C13A C14A . . . . -179.61(14) ?
N2A C13A C14A C15A . . . . 169.63(17) ?
N2A C13A C14A S1A . . . . -9.3(2) ?
C17A S1A C14A C15A . . . . -0.57(14) ?
C17A S1A C14A C13A . . . . 178.54(15) ?
C13A C14A C15A C16A . . . . -178.07(16) ?
S1A C14A C15A C16A . . . . 1.0(2) ?
C14A C15A C16A C17A . . . . -1.0(2) ?
C15A C16A C17A S1A . . . . 0.6(2) ?
C14A S1A C17A C16A . . . . 0.00(14) ?
C1B N1B N2B C13B . . . . 172.48(14) ?
C7B N1B N2B C13B . . . . -2.2(2) ?
N2B N1B C1B C2B . . . . 17.7(2) ?
C7B N1B C1B C2B . . . . -167.66(14) ?
N2B N1B C1B C6B . . . . -161.46(14) ?
C7B N1B C1B C6B . . . . 13.2(2) ?
C6B C1B C2B C3B . . . . -1.4(2) ?
N1B C1B C2B C3B . . . . 179.43(15) ?
C1B C2B C3B C4B . . . . -0.1(3) ?
C2B C3B C4B C5B . . . . 1.5(3) ?
C3B C4B C5B C6B . . . . -1.3(3) ?
C4B C5B C6B C1B . . . . -0.3(3) ?
C2B C1B C6B C5B . . . . 1.6(2) ?
N1B C1B C6B C5B . . . . -179.22(15) ?
N2B N1B C7B C8B . . . . 83.36(19) ?
C1B N1B C7B C8B . . . . -91.07(19) ?
N2B N1B C7B C12B . . . . -93.54(18) ?
C1B N1B C7B C12B . . . . 92.03(19) ?
C12B C7B C8B C9B . . . . -0.2(2) ?
N1B C7B C8B C9B . . . . -177.12(14) ?
C7B C8B C9B C10B . . . . 0.3(2) ?
C8B C9B C10B C11B . . . . -0.3(3) ?
C9B C10B C11B C12B . . . . 0.0(3) ?
C8B C7B C12B C11B . . . . 0.0(2) ?
N1B C7B C12B C11B . . . . 176.93(14) ?
C10B C11B C12B C7B . . . . 0.1(2) ?
N1B N2B C13B C14B . . . . -179.59(13) ?
N2B C13B C14B C15B . . . . 173.46(16) ?
N2B C13B C14B S1B . . . . -6.5(2) ?
C17B S1B C14B C15B . . . . -0.43(13) ?
C17B S1B C14B C13B . . . . 179.51(14) ?
C13B C14B C15B C16B . . . . -179.54(15) ?
S1B C14B C15B C16B . . . . 0.40(19) ?
C14B C15B C16B C17B . . . . -0.1(2) ?
C15B C16B C17B S1B . . . . -0.2(2) ?
C14B S1B C17B C16B . . . . 0.35(14) ?
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
C3A H3A Cg5 1_455 0.95 2.76 3.553(2) 141
C8A H8A Cg2 2_556 0.95 2.97 3.740(2) 139
C15B H15B Cg2 2_655 0.95 2.60 3.484(2) 156
C16A H16A Cg6 2_766 0.95 2.72 3.5725(19) 150
C16B H16B Cg3 1_554 0.95 2.80 3.659(2) 151
_iucr_refine_instructions_details
;
TITL a36 in P-1
CELL 0.71073 9.8336 9.8665 16.6357 100.290 101.696 109.129
ZERR 4.00 0.0011 0.0009 0.0008 0.006 0.007 0.009
LATT 1
SFAC C H N S
UNIT 68 56 8 4
MERG 2
MPLA C13A C14A C15A C16A C17A S1A N1A N2A
MPLA C1A C2A C3A C4A C5A C6A
MPLA C1A C2A C3A C4A C5A C6A
MPLA C7A C8A C9A C10A C11A C12A
MPLA C1B C2B C3B C4B C5B C6B
MPLA C7B C8B C9B C10B C11B C12B
MPLA C13B C14B C15B C16B C17B S1B N1B N2B
FMAP 2
PLAN 5
SIZE 0.362 0.511 0.579
ACTA
BOND
BOND $H
CONF
LIST 4
WPDB -2
L.S. 10
TEMP -129.00
WGHT 0.038200 0.418900
FVAR 5.53315
S1A 4 0.459799 0.496878 0.647180 11.00000 0.04303 0.02643 =
0.03262 0.00904 0.00311 0.01234
N1A 3 0.227252 0.048492 0.468117 11.00000 0.04174 0.02082 =
0.02063 0.00379 0.00328 0.00955
N2A 3 0.295056 0.183054 0.528482 11.00000 0.02854 0.02264 =
0.02318 0.00305 0.00615 0.00790
C1A 1 0.149281 0.050172 0.387357 11.00000 0.02509 0.02665 =
0.01980 0.00549 0.00916 0.01153
C2A 1 0.179078 0.181838 0.362382 11.00000 0.03035 0.02597 =
0.02625 0.00678 0.00911 0.00952
AFIX 43
H2A 2 0.253541 0.272013 0.399502 11.00000 -1.20000
AFIX 0
C3A 1 0.099589 0.180743 0.283104 11.00000 0.04312 0.03540 =
0.03011 0.01454 0.01328 0.02105
AFIX 43
H3A 2 0.119941 0.270852 0.266362 11.00000 -1.20000
AFIX 0
C4A 1 -0.009176 0.050186 0.227841 11.00000 0.03595 0.04784 =
0.02508 0.01040 0.00654 0.02300
AFIX 43
H4A 2 -0.062784 0.050547 0.173568 11.00000 -1.20000
AFIX 0
C5A 1 -0.038530 -0.080044 0.252617 11.00000 0.02867 0.03659 =
0.02737 0.00087 0.00423 0.01129
AFIX 43
H5A 2 -0.112988 -0.169902 0.215171 11.00000 -1.20000
AFIX 0
C6A 1 0.039818 -0.081121 0.331898 11.00000 0.03009 0.02658 =
0.02578 0.00471 0.00782 0.00848
AFIX 43
H6A 2 0.018744 -0.171525 0.348348 11.00000 -1.20000
AFIX 0
C7A 1 0.219168 -0.088865 0.488119 11.00000 0.02851 0.02176 =
0.01832 0.00435 0.00330 0.00832
C8A 1 0.119468 -0.152697 0.531166 11.00000 0.02596 0.03161 =
0.02954 0.00568 0.00872 0.01022
AFIX 43
H8A 2 0.055085 -0.105990 0.547425 11.00000 -1.20000
AFIX 0
C9A 1 0.113748 -0.284814 0.550493 11.00000 0.03221 0.03114 =
0.03043 0.01251 0.00811 0.00401
AFIX 43
H9A 2 0.045442 -0.328679 0.580171 11.00000 -1.20000
AFIX 0
C10A 1 0.206889 -0.353049 0.526814 11.00000 0.03370 0.02272 =
0.03239 0.00737 -0.00504 0.00720
AFIX 43
H10A 2 0.202180 -0.444035 0.539933 11.00000 -1.20000
AFIX 0
C11A 1 0.306856 -0.289400 0.484121 11.00000 0.02966 0.03086 =
0.03181 0.00074 0.00116 0.01538
AFIX 43
H11A 2 0.370853 -0.336618 0.467852 11.00000 -1.20000
AFIX 0
C12A 1 0.314022 -0.156419 0.464909 11.00000 0.02471 0.02820 =
0.02349 0.00132 0.00632 0.00569
AFIX 43
H12A 2 0.383503 -0.111906 0.436022 11.00000 -1.20000
AFIX 0
C13A 1 0.352044 0.187048 0.605985 11.00000 0.02913 0.02397 =
0.02491 0.00707 0.00736 0.01008
AFIX 43
H13A 2 0.347466 0.097396 0.620874 11.00000 -1.20000
AFIX 0
C14A 1 0.423036 0.327295 0.670558 11.00000 0.02280 0.02498 =
0.02498 0.00531 0.00474 0.00818
C15A 1 0.468184 0.346936 0.756581 11.00000 0.03254 0.02957 =
0.02581 0.00747 0.00524 0.00731
AFIX 43
H15A 2 0.459053 0.267028 0.782304 11.00000 -1.20000
AFIX 0
C16A 1 0.529827 0.498087 0.803431 11.00000 0.02518 0.03447 =
0.02380 -0.00138 0.00316 0.00655
AFIX 43
H16A 2 0.564933 0.530347 0.863807 11.00000 -1.20000
AFIX 0
C17A 1 0.533333 0.591174 0.753198 11.00000 0.02930 0.02578 =
0.04010 -0.00173 0.00373 0.00827
AFIX 43
H17A 2 0.571845 0.696464 0.773834 11.00000 -1.20000
AFIX 0
S1B 4 0.498682 0.032713 -0.125547 11.00000 0.02328 0.04013 =
0.02844 0.01062 0.00921 0.01185
N1B 3 0.960597 0.284582 0.043265 11.00000 0.01801 0.03427 =
0.02045 0.00138 0.00309 0.00753
N2B 3 0.820652 0.208621 -0.013464 11.00000 0.02050 0.02425 =
0.02212 0.00498 0.00308 0.00695
C1B 1 0.967116 0.364666 0.124271 11.00000 0.02616 0.02318 =
0.01868 0.00766 0.00473 0.01144
C2B 1 0.840184 0.334968 0.153749 11.00000 0.02580 0.02858 =
0.02582 0.00818 0.00817 0.00793
AFIX 43
H2B 2 0.747109 0.260609 0.119175 11.00000 -1.20000
AFIX 0
C3B 1 0.850765 0.414721 0.233868 11.00000 0.03935 0.03432 =
0.03139 0.01288 0.01936 0.01756
AFIX 43
H3B 2 0.764041 0.394374 0.253731 11.00000 -1.20000
AFIX 0
C4B 1 0.985383 0.523593 0.285598 11.00000 0.04913 0.02749 =
0.02544 0.00441 0.01377 0.01735
AFIX 43
H4B 2 0.991892 0.575975 0.340912 11.00000 -1.20000
AFIX 0
C5B 1 1.109820 0.554457 0.255208 11.00000 0.03728 0.02692 =
0.02682 0.00153 0.00301 0.00836
AFIX 43
H5B 2 1.202161 0.630202 0.289631 11.00000 -1.20000
AFIX 0
C6B 1 1.101982 0.476542 0.175209 11.00000 0.02681 0.02836 =
0.02529 0.00633 0.00609 0.00970
AFIX 43
H6B 2 1.188440 0.499335 0.155083 11.00000 -1.20000
AFIX 0
C7B 1 1.093744 0.292327 0.018413 11.00000 0.01841 0.02443 =
0.01737 0.00122 0.00225 0.00576
C8B 1 1.154238 0.397751 -0.022611 11.00000 0.02661 0.02838 =
0.02674 0.00972 0.00497 0.01168
AFIX 43
H8B 2 1.110327 0.468189 -0.032082 11.00000 -1.20000
AFIX 0
C9B 1 1.278973 0.400382 -0.049847 11.00000 0.02898 0.02933 =
0.02425 0.00938 0.00782 0.00638
AFIX 43
H9B 2 1.320933 0.473068 -0.077742 11.00000 -1.20000
AFIX 0
C10B 1 1.342513 0.297449 -0.036515 11.00000 0.02174 0.03278 =
0.02400 0.00087 0.00777 0.00838
AFIX 43
H10B 2 1.427807 0.299230 -0.055452 11.00000 -1.20000
AFIX 0
C11B 1 1.281803 0.191555 0.004500 11.00000 0.02783 0.02577 =
0.03286 0.00395 0.00527 0.01264
AFIX 43
H11B 2 1.325510 0.120867 0.013699 11.00000 -1.20000
AFIX 0
C12B 1 1.157222 0.189028 0.032055 11.00000 0.02619 0.02182 =
0.02482 0.00560 0.00559 0.00623
AFIX 43
H12B 2 1.115484 0.116694 0.060207 11.00000 -1.20000
AFIX 0
C13B 1 0.810618 0.147821 -0.090798 11.00000 0.02178 0.02530 =
0.02336 0.00646 0.00602 0.00886
AFIX 43
H13B 2 0.899116 0.155522 -0.107497 11.00000 -1.20000
AFIX 0
C14B 1 0.665476 0.067963 -0.152287 11.00000 0.02305 0.02261 =
0.02321 0.00599 0.00734 0.00938
C15B 1 0.638635 0.010358 -0.237724 11.00000 0.02503 0.03208 =
0.02544 0.00442 0.00725 0.01105
AFIX 43
H15B 2 0.715926 0.017569 -0.264901 11.00000 -1.20000
AFIX 0
C16B 1 0.484339 -0.060900 -0.281380 11.00000 0.03017 0.02839 =
0.02521 0.00330 -0.00123 0.00916
AFIX 43
H16B 2 0.446987 -0.106383 -0.340901 11.00000 -1.20000
AFIX 0
C17B 1 0.395778 -0.057437 -0.229518 11.00000 0.02169 0.03165 =
0.03559 0.01126 0.00045 0.00716
AFIX 43
H17B 2 0.289295 -0.099726 -0.248171 11.00000 -1.20000
AFIX 0
HKLF 4
REM a36 in P-1
REM R1 = 0.0394 for 4856 Fo > 4sig(Fo) and 0.0486 for all 5672 data
REM 361 parameters refined using 0 restraints
END
;