#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/05/8100580.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_8100580
loop_
_publ_author_name
'Hundal, Geeta'
'Kumar, Subodh'
'Singh, Narinder'
_publ_section_title
;
Crystal structure of 6-ethylidene-4-vinyl-18,21-dioxa-15,24-dithia-
2,5,8-triazatricyclo[23.4.0.0]nonacosa-1(25),4,9,11,13,26,28-heptaene-
3,7-dione, C₂₅H₂₅N₃O₄S₂, a 21-membered dioxa-dithia-diamide 
based macrocycle
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              104
_journal_page_last               106
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C25 H25 N3 O4 S2'
_chemical_formula_sum            'C25 H25 N3 O4 S2'
_chemical_formula_weight         495.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5160(10)
_cell_length_b                   16.2690(10)
_cell_length_c                   12.8990(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2381.6(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.382
_refine_ls_R_factor_obs          0.0482
_refine_ls_wR_factor_obs         0.1015
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100580
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.40657(7) 0.01729(5) 0.73137(6) 0.0544(2) Uani 1 d . .
S2 S 0.90991(6) -0.15158(5) 0.69331(6) 0.0556(2) Uani 1 d . .
O1 O 0.5876(2) 0.16465(13) 1.0828(2) 0.0619(6) Uani 1 d . .
O2 O 0.6702(2) 0.05765(12) 0.7040(2) 0.0573(6) Uani 1 d . .
O3 O 0.9182(2) 0.04052(15) 0.6390(2) 0.0725(7) Uani 1 d . .
O4 O 0.8418(2) -0.18879(12) 0.90608(15) 0.0582(6) Uani 1 d . .
N1 N 0.7006(2) -0.00652(13) 0.9640(2) 0.0360(5) Uani 1 d . .
N2 N 0.5260(2) 0.09820(14) 0.9272(2) 0.0447(6) Uani 1 d . .
H2B H 0.5436(2) 0.05655(14) 0.8919(2) 0.054 Uiso 1 calc R .
N3 N 0.7026(2) -0.11020(13) 0.8066(2) 0.0390(5) Uani 1 d . .
H3A H 0.6648(2) -0.06456(13) 0.8060(2) 0.047 Uiso 1 calc R .
C1 C 0.7884(2) -0.0611(2) 0.9765(2) 0.0376(6) Uani 1 d . .
C2 C 0.8808(2) -0.0582(2) 1.0596(2) 0.0499(7) Uani 1 d . .
H2A H 0.9404(2) -0.0974(2) 1.0666(2) 0.060 Uiso 1 calc R .
C3 C 0.8829(3) 0.0041(2) 1.1321(2) 0.0587(8) Uani 1 d . .
H3B H 0.9452(3) 0.0082(2) 1.1882(2) 0.070 Uiso 1 calc R .
C4 C 0.7922(3) 0.0605(2) 1.1212(2) 0.0509(8) Uani 1 d . .
H4A H 0.7917(3) 0.1026(2) 1.1700(2) 0.061 Uiso 1 calc R .
C5 C 0.7017(2) 0.0529(2) 1.0359(2) 0.0380(6) Uani 1 d . .
C6 C 0.5995(2) 0.1112(2) 1.0189(2) 0.0416(6) Uani 1 d . .
C7 C 0.4262(2) 0.1414(2) 0.8806(2) 0.0415(6) Uani 1 d . .
C8 C 0.3879(3) 0.2127(2) 0.9229(2) 0.0531(8) Uani 1 d . .
H8A H 0.4265(3) 0.2322(2) 0.9873(2) 0.064 Uiso 1 calc R .
C9 C 0.2922(3) 0.2545(2) 0.8689(3) 0.0637(9) Uani 1 d . .
H9A H 0.2676(3) 0.3027(2) 0.8973(3) 0.076 Uiso 1 calc R .
C10 C 0.2328(3) 0.2269(2) 0.7748(3) 0.0728(11) Uani 1 d . .
H10A H 0.1697(3) 0.2566(2) 0.7385(3) 0.087 Uiso 1 calc R .
C11 C 0.2676(3) 0.1543(2) 0.7340(2) 0.0676(10) Uani 1 d . .
H11A H 0.2255(3) 0.1340(2) 0.6713(2) 0.081 Uiso 1 calc R .
C12 C 0.3647(2) 0.1110(2) 0.7853(2) 0.0470(7) Uani 1 d . .
C13 C 0.4704(3) 0.0538(2) 0.6212(2) 0.0674(10) Uani 1 d . .
H13A H 0.4900(3) 0.0066(2) 0.5816(2) 0.081 Uiso 1 calc R .
H13B H 0.4112(3) 0.0853(2) 0.5753(2) 0.081 Uiso 1 calc R .
C14 C 0.5783(3) 0.1059(2) 0.6490(3) 0.0671(10) Uani 1 d . .
H14A H 0.6014(3) 0.1278(2) 0.5856(3) 0.081 Uiso 1 calc R .
H14B H 0.5621(3) 0.1517(2) 0.6925(3) 0.081 Uiso 1 calc R .
C15 C 0.7775(3) 0.1019(2) 0.7378(3) 0.0747(10) Uani 1 d . .
H15A H 0.8225(3) 0.0734(2) 0.7975(3) 0.090 Uiso 1 calc R .
H15B H 0.7581(3) 0.1559(2) 0.7617(3) 0.090 Uiso 1 calc R .
C16 C 0.8543(3) 0.1124(2) 0.6552(3) 0.0791(11) Uani 1 d . .
H16A H 0.8053(3) 0.1279(2) 0.5894(3) 0.095 Uiso 1 calc R .
H16B H 0.9095(3) 0.1568(2) 0.6761(3) 0.095 Uiso 1 calc R .
C17 C 0.8591(3) -0.0158(2) 0.5649(2) 0.0636(9) Uani 1 d . .
H17A H 0.8552(3) 0.0056(2) 0.4942(2) 0.076 Uiso 1 calc R .
H17B H 0.7794(3) -0.0246(2) 0.5774(2) 0.076 Uiso 1 calc R .
C18 C 0.9264(3) -0.0954(2) 0.5763(3) 0.0679(9) Uani 1 d . .
H18A H 1.0093(3) -0.0839(2) 0.5778(3) 0.082 Uiso 1 calc R .
H18B H 0.8994(3) -0.1295(2) 0.5153(3) 0.082 Uiso 1 calc R .
C19 C 0.7609(2) -0.1820(2) 0.6570(2) 0.0391(6) Uani 1 d . .
C20 C 0.7257(3) -0.2287(2) 0.5658(2) 0.0488(7) Uani 1 d . .
H20A H 0.7817(3) -0.2452(2) 0.5260(2) 0.059 Uiso 1 calc R .
C21 C 0.6095(3) -0.2507(2) 0.5342(2) 0.0554(8) Uani 1 d . .
H21A H 0.5874(3) -0.2812(2) 0.4731(2) 0.066 Uiso 1 calc R .
C22 C 0.5265(3) -0.2274(2) 0.5931(2) 0.0518(8) Uani 1 d . .
H22A H 0.4479(3) -0.2418(2) 0.5716(2) 0.062 Uiso 1 calc R .
C23 C 0.5597(2) -0.1828(2) 0.6840(2) 0.0451(7) Uani 1 d . .
H23A H 0.5034(2) -0.1677(2) 0.7243(2) 0.054 Uiso 1 calc R .
C24 C 0.6759(2) -0.16038(15) 0.7159(2) 0.0352(6) Uani 1 d . .
C25 C 0.7815(2) -0.1270(2) 0.8938(2) 0.0398(6) Uani 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C12 1.777(3) . ?
S1 C13 1.808(3) . ?
S2 C19 1.771(3) . ?
S2 C18 1.802(3) . ?
O1 C6 1.220(3) . ?
O2 C14 1.409(3) . ?
O2 C15 1.433(4) . ?
O3 C17 1.413(4) . ?
O3 C16 1.416(4) . ?
O4 C25 1.216(3) . ?
N1 C1 1.335(3) . ?
N1 C5 1.338(3) . ?
N2 C6 1.349(3) . ?
N2 C7 1.394(3) . ?
N3 C25 1.348(3) . ?
N3 C24 1.417(3) . ?
C1 C2 1.377(3) . ?
C1 C25 1.505(4) . ?
C2 C3 1.377(4) . ?
C3 C4 1.379(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.499(4) . ?
C7 C8 1.384(4) . ?
C7 C12 1.401(4) . ?
C8 C9 1.379(4) . ?
C9 C10 1.365(5) . ?
C10 C11 1.380(5) . ?
C11 C12 1.389(4) . ?
C13 C14 1.498(4) . ?
C15 C16 1.505(5) . ?
C17 C18 1.503(5) . ?
C19 C24 1.382(3) . ?
C19 C20 1.401(4) . ?
C20 C21 1.379(4) . ?
C21 C22 1.371(4) . ?
C22 C23 1.377(4) . ?
C23 C24 1.381(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122403
