##############################################################################
# #
# 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 'form.cif (version 2.0)'
_journal_data_validation_number ?
_journal_date_recd_electronic 2011-11-19
_journal_date_accepted 2011-11-21
_journal_name_full 'Acta Crystallographica, Section E'
_journal_year 2011
_journal_volume 67
_journal_issue 12
_journal_page_first o3437
_journal_page_last o3437
_journal_paper_category QO
_journal_coeditor_code FF2044
_publ_contact_author_name 'Dr. Kargar, Hadi'
_publ_contact_author_address
;
Department of Chemistry,
Payame Noor University,
PO Box 19395-3697 Tehran,
Iran
;
_publ_contact_author_email 'hkargar@pnu.ac.ir'
_publ_contact_author_fax ?
_publ_contact_author_phone ?
_publ_section_title
;\
(E)-5-[(3-Ethoxy-2-hydroxybenzylidene)amino]-1,3,4-thiadiazole-\
2(3H)-thione
;
loop_
_publ_author_name
_publ_author_address
'Kargar, Hadi'
;
Department of Chemistry,
Payame Noor University,
PO BOX 19395-3697 Tehran,
Iran
;
'Kia, Reza'
;
X-ray Crystallography Lab.
Plasma Physics Research Center,
Science and Research Branch,
Islamic Azad University,
Tehran
Iran
and
Department of Chemistry,
Science and Research Branch,
Islamic Azad University,
Tehran,
Iran
;
data_I
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
(E)-5-[(3-Ethoxy-2-hydroxybenzylidene)amino]-1,3,4-thiadiazole-
2(3H)-thione
;
_chemical_name_common
;
;
_chemical_formula_moiety 'C11 H11 N3 O2 S2'
_chemical_formula_sum 'C11 H11 N3 O2 S2'
_chemical_formula_iupac 'C11 H11 N3 O2 S2'
_chemical_formula_weight 281.35
_chemical_melting_point ?
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 8.9250(10)
_cell_length_b 11.3664(14)
_cell_length_c 12.8945(16)
_cell_angle_alpha 90.00
_cell_angle_beta 99.352(9)
_cell_angle_gamma 90.00
_cell_volume 1290.7(3)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 8153
_cell_measurement_theta_min 1.79
_cell_measurement_theta_max 29.56
_cell_measurement_temperature 291(2)
_exptl_crystal_description 'Block'
_exptl_crystal_colour 'yellow'
_exptl_crystal_size_max 0.25
_exptl_crystal_size_mid 0.22
_exptl_crystal_size_min 0.15
_exptl_crystal_density_diffrn 1.448
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 584
_exptl_absorpt_coefficient_mu 0.409
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
[MULABS (Blessing, 1995) in PLATON (Spek, 2009)]
;
_exptl_absorpt_correction_T_min 0.9046
_exptl_absorpt_correction_T_max 0.9411
_exptl_special_details ?
_diffrn_ambient_temperature 291(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator 'graphite'
_diffrn_measurement_device_type 'Stoe IPDS 2T Image Plate'
_diffrn_measurement_method '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number 10227
_diffrn_reflns_av_R_equivalents 0.0361
_diffrn_reflns_av_sigmaI/netI 0.0408
_diffrn_reflns_theta_min 2.31
_diffrn_reflns_theta_max 29.17
_diffrn_reflns_theta_full 29.17
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 17
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F^2^, conventional
R-factors R are based on F, with F set to zero for
negative F^2^. The threshold expression of F^2^ >
\s(F^2^) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F^2^ are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total 3461
_reflns_number_gt 2376
_reflns_threshold_expression I>2\s(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all 0.0799
_refine_ls_R_factor_gt 0.0460
_refine_ls_wR_factor_gt 0.0928
_refine_ls_wR_factor_ref 0.1027
_refine_ls_goodness_of_fit_ref 1.003
_refine_ls_restrained_S_all 1.003
_refine_ls_number_reflns 3461
_refine_ls_number_parameters 164
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment constr
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_diff_density_max 0.240
_refine_diff_density_min -0.303
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N' 'N' 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'S' 'S' 0.1246 0.1234
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection 'X-AREA (Stoe & Cie, 2009)'
_computing_cell_refinement 'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction 'X-AREA (Stoe & Cie, 2009)'
_computing_structure_solution 'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
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
S S1 0.87646(6) 0.66233(4) 0.17887(4) 0.04681(15) Uani d . 1 1 . .
S S2 0.95905(7) 0.83877(5) 0.35481(6) 0.0674(2) Uani d . 1 1 . .
O O1 0.46721(15) 0.31614(11) 0.07089(10) 0.0420(3) Uani d . 1 1 . .
H H1 0.5138 0.3743 0.1056 0.063 Uiso d R 1 1 . .
O O2 0.37731(16) 0.13586(11) -0.04539(11) 0.0464(3) Uani d . 1 1 . .
N N1 0.66203(16) 0.48422(12) 0.12047(11) 0.0343(3) Uani d . 1 1 . .
N N2 0.65853(18) 0.59227(13) 0.27073(13) 0.0431(4) Uani d . 1 1 . .
N N3 0.73429(19) 0.68024(13) 0.32832(13) 0.0459(4) Uani d . 1 1 . .
H H3 0.7041 0.7048 0.3820 0.055 Uiso d R 1 1 . .
C C1 0.54149(19) 0.29557(15) -0.01085(12) 0.0324(4) Uani d . 1 1 . .
C C2 0.4937(2) 0.19863(15) -0.07513(14) 0.0364(4) Uani d . 1 1 . .
C C3 0.5647(3) 0.17501(17) -0.16015(15) 0.0473(5) Uani d . 1 1 . .
H H3A 0.5343 0.1104 -0.2026 0.057 Uiso calc R 1 1 . .
C C4 0.6810(3) 0.2464(2) -0.18320(17) 0.0564(6) Uani d . 1 1 . .
H H4A 0.7274 0.2295 -0.2410 0.068 Uiso calc R 1 1 . .
C C5 0.7277(2) 0.34171(19) -0.12110(16) 0.0481(5) Uani d . 1 1 . .
H H5A 0.8046 0.3900 -0.1376 0.058 Uiso calc R 1 1 . .
C C6 0.6600(2) 0.36673(15) -0.03266(13) 0.0348(4) Uani d . 1 1 . .
C C7 0.7168(2) 0.46283(15) 0.03607(14) 0.0355(4) Uani d . 1 1 . .
H H7A 0.7943 0.5100 0.0190 0.043 Uiso calc R 1 1 . .
C C8 0.72069(18) 0.57225(14) 0.18892(13) 0.0327(4) Uani d . 1 1 . .
C C9 0.8533(2) 0.73096(16) 0.29585(15) 0.0410(4) Uani d . 1 1 . .
C C10 0.3216(3) 0.03555(18) -0.10841(18) 0.0571(6) Uani d . 1 1 . .
H H10A 0.3994 -0.0246 -0.1040 0.069 Uiso calc R 1 1 . .
H H10B 0.2931 0.0585 -0.1814 0.069 Uiso calc R 1 1 . .
C C11 0.1864(3) -0.0103(2) -0.0663(2) 0.0802(8) Uani d . 1 1 . .
H H11A 0.1507 -0.0808 -0.1032 0.120 Uiso calc R 1 1 . .
H H11B 0.1073 0.0479 -0.0759 0.120 Uiso calc R 1 1 . .
H H11C 0.2143 -0.0273 0.0072 0.120 Uiso calc R 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 0.0386(3) 0.0513(3) 0.0539(3) -0.0096(2) 0.0173(2) -0.0106(2)
S2 0.0545(3) 0.0618(4) 0.0836(5) -0.0179(3) 0.0043(3) -0.0267(3)
O1 0.0520(8) 0.0428(7) 0.0348(7) -0.0101(6) 0.0177(6) -0.0064(5)
O2 0.0550(8) 0.0394(7) 0.0444(8) -0.0097(6) 0.0067(6) -0.0034(6)
N1 0.0360(8) 0.0322(7) 0.0349(8) 0.0024(6) 0.0061(6) -0.0007(6)
N2 0.0478(9) 0.0386(8) 0.0459(9) -0.0094(7) 0.0163(7) -0.0090(7)
N3 0.0511(10) 0.0440(8) 0.0460(9) -0.0089(7) 0.0174(8) -0.0154(7)
C1 0.0367(9) 0.0349(8) 0.0261(8) 0.0069(7) 0.0062(7) 0.0013(6)
C2 0.0406(9) 0.0347(8) 0.0322(9) 0.0042(7) 0.0011(7) 0.0025(7)
C3 0.0592(12) 0.0446(10) 0.0378(10) 0.0063(9) 0.0066(9) -0.0100(8)
C4 0.0604(13) 0.0683(14) 0.0451(12) 0.0048(11) 0.0221(10) -0.0173(10)
C5 0.0426(10) 0.0616(12) 0.0438(11) -0.0024(9) 0.0182(9) -0.0077(9)
C6 0.0349(9) 0.0398(9) 0.0301(8) 0.0054(7) 0.0065(7) -0.0012(7)
C7 0.0310(9) 0.0384(9) 0.0372(9) 0.0012(7) 0.0062(7) 0.0019(7)
C8 0.0323(8) 0.0297(8) 0.0369(9) 0.0020(7) 0.0077(7) 0.0006(7)
C9 0.0359(9) 0.0380(9) 0.0478(11) 0.0030(8) 0.0031(8) -0.0062(8)
C10 0.0692(15) 0.0437(11) 0.0527(13) -0.0090(10) -0.0070(11) -0.0053(9)
C11 0.0754(18) 0.0700(16) 0.090(2) -0.0320(14) -0.0014(15) -0.0004(14)
_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
S1 C9 . 1.7400(19) ?
S1 C8 . 1.7483(17) ?
S2 C9 . 1.6544(19) ?
O1 C1 . 1.354(2) ?
O1 H1 . 0.8659 ?
O2 C2 . 1.365(2) ?
O2 C10 . 1.441(2) ?
N1 C7 . 1.287(2) ?
N1 C8 . 1.380(2) ?
N2 C8 . 1.290(2) ?
N2 N3 . 1.358(2) ?
N3 C9 . 1.335(2) ?
N3 H3 . 0.8311 ?
C1 C6 . 1.396(2) ?
C1 C2 . 1.403(2) ?
C2 C3 . 1.379(3) ?
C3 C4 . 1.387(3) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.371(3) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.404(3) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.446(2) ?
C7 H7A . 0.9300 ?
C10 C11 . 1.495(3) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
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
C9 S1 C8 . . 89.45(9) ?
C1 O1 H1 . . 106.2 ?
C2 O2 C10 . . 117.63(16) ?
C7 N1 C8 . . 121.41(15) ?
C8 N2 N3 . . 109.58(15) ?
C9 N3 N2 . . 119.82(15) ?
C9 N3 H3 . . 119.9 ?
N2 N3 H3 . . 120.2 ?
O1 C1 C6 . . 122.67(15) ?
O1 C1 C2 . . 117.08(15) ?
C6 C1 C2 . . 120.25(16) ?
O2 C2 C3 . . 126.19(16) ?
O2 C2 C1 . . 114.63(15) ?
C3 C2 C1 . . 119.18(17) ?
C2 C3 C4 . . 120.87(18) ?
C2 C3 H3A . . 119.6 ?
C4 C3 H3A . . 119.6 ?
C5 C4 C3 . . 120.29(18) ?
C5 C4 H4A . . 119.9 ?
C3 C4 H4A . . 119.9 ?
C4 C5 C6 . . 120.27(19) ?
C4 C5 H5A . . 119.9 ?
C6 C5 H5A . . 119.9 ?
C1 C6 C5 . . 119.12(16) ?
C1 C6 C7 . . 121.06(15) ?
C5 C6 C7 . . 119.78(17) ?
N1 C7 C6 . . 121.18(16) ?
N1 C7 H7A . . 119.4 ?
C6 C7 H7A . . 119.4 ?
N2 C8 N1 . . 118.84(15) ?
N2 C8 S1 . . 114.22(13) ?
N1 C8 S1 . . 126.94(13) ?
N3 C9 S2 . . 126.83(15) ?
N3 C9 S1 . . 106.92(13) ?
S2 C9 S1 . . 126.25(12) ?
O2 C10 C11 . . 107.2(2) ?
O2 C10 H10A . . 110.3 ?
C11 C10 H10A . . 110.3 ?
O2 C10 H10B . . 110.3 ?
C11 C10 H10B . . 110.3 ?
H10A C10 H10B . . 108.5 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
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
C8 N2 N3 C9 . . . . 0.1(3) ?
C10 O2 C2 C3 . . . . -0.4(3) ?
C10 O2 C2 C1 . . . . 179.53(16) ?
O1 C1 C2 O2 . . . . -0.7(2) ?
C6 C1 C2 O2 . . . . 179.79(15) ?
O1 C1 C2 C3 . . . . 179.21(16) ?
C6 C1 C2 C3 . . . . -0.3(3) ?
O2 C2 C3 C4 . . . . 179.21(19) ?
C1 C2 C3 C4 . . . . -0.7(3) ?
C2 C3 C4 C5 . . . . 0.3(3) ?
C3 C4 C5 C6 . . . . 1.0(3) ?
O1 C1 C6 C5 . . . . -177.84(16) ?
C2 C1 C6 C5 . . . . 1.6(3) ?
O1 C1 C6 C7 . . . . 4.2(3) ?
C2 C1 C6 C7 . . . . -176.35(15) ?
C4 C5 C6 C1 . . . . -2.0(3) ?
C4 C5 C6 C7 . . . . 175.99(19) ?
C8 N1 C7 C6 . . . . 176.85(15) ?
C1 C6 C7 N1 . . . . 1.4(3) ?
C5 C6 C7 N1 . . . . -176.53(17) ?
N3 N2 C8 N1 . . . . 178.96(15) ?
N3 N2 C8 S1 . . . . -0.3(2) ?
C7 N1 C8 N2 . . . . 177.93(17) ?
C7 N1 C8 S1 . . . . -2.9(2) ?
C9 S1 C8 N2 . . . . 0.27(15) ?
C9 S1 C8 N1 . . . . -178.89(16) ?
N2 N3 C9 S2 . . . . 179.90(14) ?
N2 N3 C9 S1 . . . . 0.1(2) ?
C8 S1 C9 N3 . . . . -0.18(14) ?
C8 S1 C9 S2 . . . . 179.99(14) ?
C2 O2 C10 C11 . . . . -174.57(18) ?
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
O1 H1 N1 . 0.87 1.81 2.5924(19) 150 y
N3 H3 O1 2_655 0.83 2.15 2.841(2) 141 y
N3 H3 O2 2_655 0.83 2.47 3.160(2) 142 y
C3 H3A N2 4_565 0.93 2.60 3.312(3) 133 y
_iucr_refine_instructions_details
;
TITL a in P2(1)/c
CELL 0.71073 8.9250 11.3664 12.8945 90.000 99.352 90.000
ZERR 4.00 0.0010 0.0014 0.0016 0.000 0.009 0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C H N O S
UNIT 44 44 12 8 8
SIZE 0.15 0.22 0.25
L.S. 10
BOND $H
FMAP 2 1 60
PLAN 20
CONF
ACTA
WGHT 0.052900
FVAR 0.84140
S1 5 0.876464 0.662335 0.178866 11.00000 0.03855 0.05126 =
0.05387 -0.01056 0.01728 -0.00965
S2 5 0.959052 0.838773 0.354808 11.00000 0.05447 0.06177 =
0.08364 -0.02670 0.00431 -0.01793
O1 4 0.467215 0.316144 0.070889 11.00000 0.05202 0.04279 =
0.03481 -0.00635 0.01771 -0.01014
AFIX 3
H1 2 0.513810 0.374305 0.105595 11.00000 -1.50000
AFIX 0
O2 4 0.377311 0.135857 -0.045394 11.00000 0.05497 0.03944 =
0.04441 -0.00339 0.00674 -0.00973
N1 3 0.662028 0.484220 0.120470 11.00000 0.03598 0.03216 =
0.03489 -0.00075 0.00614 0.00236
N2 3 0.658527 0.592274 0.270733 11.00000 0.04785 0.03858 =
0.04587 -0.00898 0.01625 -0.00940
N3 3 0.734288 0.680237 0.328325 11.00000 0.05106 0.04399 =
0.04597 -0.01541 0.01744 -0.00889
AFIX 3
H3 2 0.704085 0.704826 0.382017 11.00000 -1.20000
AFIX 0
C1 1 0.541493 0.295565 -0.010849 11.00000 0.03672 0.03488 =
0.02605 0.00125 0.00622 0.00685
C2 1 0.493665 0.198626 -0.075130 11.00000 0.04057 0.03474 =
0.03222 0.00247 0.00110 0.00420
C3 1 0.564707 0.175008 -0.160151 11.00000 0.05919 0.04460 =
0.03780 -0.00996 0.00657 0.00632
AFIX 43
H3A 2 0.534253 0.110363 -0.202590 11.00000 -1.20000
AFIX 0
C4 1 0.680966 0.246387 -0.183201 11.00000 0.06041 0.06834 =
0.04509 -0.01735 0.02209 0.00483
AFIX 43
H4A 2 0.727412 0.229536 -0.241025 11.00000 -1.20000
AFIX 0
C5 1 0.727737 0.341709 -0.121099 11.00000 0.04265 0.06158 =
0.04376 -0.00765 0.01818 -0.00240
AFIX 43
H5A 2 0.804629 0.389968 -0.137640 11.00000 -1.20000
AFIX 0
C6 1 0.660015 0.366729 -0.032662 11.00000 0.03489 0.03978 =
0.03010 -0.00118 0.00646 0.00539
C7 1 0.716813 0.462828 0.036067 11.00000 0.03105 0.03840 =
0.03723 0.00192 0.00621 0.00120
AFIX 43
H7A 2 0.794343 0.510040 0.018975 11.00000 -1.20000
AFIX 0
C8 1 0.720695 0.572245 0.188916 11.00000 0.03229 0.02966 =
0.03694 0.00058 0.00770 0.00196
C9 1 0.853328 0.730957 0.295845 11.00000 0.03591 0.03803 =
0.04776 -0.00619 0.00307 0.00296
C10 1 0.321571 0.035549 -0.108406 11.00000 0.06923 0.04366 =
0.05274 -0.00531 -0.00702 -0.00897
AFIX 23
H10A 2 0.399445 -0.024598 -0.104037 11.00000 -1.20000
H10B 2 0.293131 0.058489 -0.181410 11.00000 -1.20000
AFIX 0
C11 1 0.186351 -0.010269 -0.066332 11.00000 0.07536 0.07001 =
0.09019 -0.00043 -0.00140 -0.03199
AFIX 137
H11A 2 0.150682 -0.080819 -0.103237 11.00000 -1.50000
H11B 2 0.107274 0.047861 -0.075938 11.00000 -1.50000
H11C 2 0.214263 -0.027272 0.007198 11.00000 -1.50000
HKLF 4
END
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