#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7101018
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417206j
_journal_year                    2005
_chemical_formula_moiety         ' C14 H23 Cl1 N6 S2 Zn1 '
_chemical_formula_sum            'C14 H23 Cl N6 S2 Zn'
_chemical_formula_weight         440.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.5790(15)
_cell_angle_beta                 87.2903(16)
_cell_angle_gamma                85.2071(19)
_cell_formula_units_Z            2
_cell_length_a                   7.8934(3)
_cell_length_b                   8.5558(3)
_cell_length_c                   14.1976(5)
_cell_measurement_temperature    150
_cell_volume                     920.76(6)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.588
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C14 H23 Cl1 N6 S2 Zn1 '
_cod_database_code               7101018
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Zn1 0.17212(5) 0.09955(5) 0.13839(3) 0.0171 1.0000 Uani
Cl1 0.40960(11) 0.13654(11) 0.21435(6) 0.0226 1.0000 Uani
S1 0.16163(12) 0.3217(1) -0.00747(6) 0.0208 1.0000 Uani
C1 0.2678(4) 0.2299(4) -0.0884(2) 0.0175 1.0000 Uani
N1 0.3044(4) 0.0652(4) -0.0658(2) 0.0198 1.0000 Uani
N2 0.2523(4) -0.0235(3) 0.0247(2) 0.0194 1.0000 Uani
C2 0.2631(4) -0.1802(4) 0.0491(2) 0.0172 1.0000 Uani
C3 0.1925(4) -0.2550(4) 0.1482(2) 0.0174 1.0000 Uani
N3 0.1381(4) -0.1497(3) 0.1962(2) 0.0180 1.0000 Uani
N4 0.0632(4) -0.2027(3) 0.2868(2) 0.0198 1.0000 Uani
C4 -0.0253(4) -0.0810(4) 0.3138(2) 0.0185 1.0000 Uani
S2 -0.06603(11) 0.11815(11) 0.24222(6) 0.0224 1.0000 Uani
N5 0.3195(4) 0.3170(3) -0.1752(2) 0.0200 1.0000 Uani
C5 0.2972(5) 0.4958(4) -0.2061(3) 0.0231 1.0000 Uani
C6 0.3269(6) 0.5366(5) -0.3167(3) 0.0338 1.0000 Uani
C7 0.4498(5) 0.3968(5) -0.3318(3) 0.0284 1.0000 Uani
C8 0.3981(5) 0.2491(4) -0.2539(2) 0.0221 1.0000 Uani
C9 0.3308(5) -0.2853(4) -0.0151(3) 0.0218 1.0000 Uani
C10 0.1819(5) -0.4340(4) 0.1841(2) 0.0211 1.0000 Uani
N6 -0.0965(4) -0.1212(3) 0.4041(2) 0.0203 1.0000 Uani
C11 -0.0712(5) -0.2860(5) 0.4689(3) 0.0278 1.0000 Uani
C12 -0.1737(6) -0.2766(5) 0.5613(3) 0.0350 1.0000 Uani
C13 -0.3130(6) -0.1419(6) 0.5243(3) 0.0348 1.0000 Uani
C14 -0.2240(5) -0.0184(5) 0.4435(3) 0.0259 1.0000 Uani
H1 0.347(5) 0.020(5) -0.101(3) 0.02(1) 1.0000 Uiso
H51 0.3823 0.5450 -0.1749 0.0273 1.0000 Uiso
H52 0.1798 0.5351 -0.1892 0.0273 1.0000 Uiso
H61 0.3789 0.6431 -0.3412 0.0394 1.0000 Uiso
H62 0.2179 0.5407 -0.3507 0.0394 1.0000 Uiso
H71 0.5699 0.4185 -0.3233 0.0350 1.0000 Uiso
H72 0.4380 0.3811 -0.3985 0.0350 1.0000 Uiso
H81 0.4997 0.1734 -0.2298 0.0273 1.0000 Uiso
H82 0.3144 0.1901 -0.2796 0.0273 1.0000 Uiso
H91 0.3253 -0.4023 0.0212 0.0276 1.0000 Uiso
H92 0.4516 -0.2628 -0.0347 0.0276 1.0000 Uiso
H93 0.2608 -0.2611 -0.0749 0.0276 1.0000 Uiso
H101 0.1312 -0.4612 0.2518 0.0255 1.0000 Uiso
H102 0.2985 -0.4897 0.1845 0.0255 1.0000 Uiso
H103 0.1088 -0.4714 0.1399 0.0255 1.0000 Uiso
H111 0.0519 -0.3152 0.4834 0.0327 1.0000 Uiso
H112 -0.1153 -0.3675 0.4391 0.0327 1.0000 Uiso
H121 -0.1011 -0.2476 0.6091 0.0413 1.0000 Uiso
H122 -0.2239 -0.3821 0.5928 0.0413 1.0000 Uiso
H131 -0.3570 -0.0921 0.5777 0.0419 1.0000 Uiso
H132 -0.4090 -0.1849 0.4977 0.0419 1.0000 Uiso
H141 -0.1686 0.0607 0.4705 0.0318 1.0000 Uiso
H142 -0.3056 0.0420 0.3923 0.0318 1.0000 Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . Cl1 . 2.2910(9) yes
Zn1 . S1 . 2.4092(9) yes
Zn1 . N2 . 2.194(3) yes
Zn1 . N3 . 2.107(3) yes
Zn1 . S2 . 2.3548(9) yes
S1 . C1 . 1.708(3) yes
C1 . N1 . 1.369(4) yes
C1 . N5 . 1.326(4) yes
N1 . N2 . 1.370(4) yes
N1 . H1 . 0.76(4) yes
N2 . C2 . 1.289(4) yes
C2 . C3 . 1.485(5) yes
C2 . C9 . 1.496(4) yes
C3 . N3 . 1.303(4) yes
C3 . C10 . 1.488(5) yes
N3 . N4 . 1.368(4) yes
N4 . C4 . 1.335(4) yes
C4 . S2 . 1.748(4) yes
C4 . N6 . 1.344(4) yes
N5 . C5 . 1.472(4) yes
N5 . C8 . 1.481(4) yes
C5 . C6 . 1.526(5) yes
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C6 . C7 . 1.530(6) yes
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C7 . C8 . 1.512(5) yes
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
N6 . C11 . 1.468(5) yes
N6 . C14 . 1.470(4) yes
C11 . C12 . 1.526(5) yes
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C12 . C13 . 1.528(6) yes
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C13 . C14 . 1.526(5) yes
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
