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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/05/8100573.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_8100573
loop_
_publ_author_name
'Romba, J.'
'Steinhauser, S.'
'Hegetschweiler, K.'
_publ_section_title
;
Crystal structure of 6-azido-1,4-bis(tosyl)-1,4-diazepane---DMSO 
(1:1), C₁₉H₂₃N₅O₄S₂ · C₂H₆OS
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               136
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C19 H23 N5 O4 S2) (C2H6OS)'
_chemical_formula_sum            'C21 H29 N5 O5 S3'
_chemical_formula_weight         527.67
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.682(2)
_cell_length_b                   21.926(4)
_cell_length_c                   10.668(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2604.6(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.346
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               8100573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.62375(10) 0.28744(5) 0.08059(11) 0.0429(3) Uani 1 4 d . . .
S2 S 0.73409(10) 0.05420(5) 0.28938(12) 0.0456(3) Uani 1 4 d . . .
C1 C 0.6481(5) 0.1299(2) -0.0523(5) 0.0532(14) Uani 1 4 d . . .
C2 C 0.7250(5) 0.0833(2) 0.0424(5) 0.0521(13) Uani 1 4 d . . .
H2A H 0.6840 0.0443 0.0295 0.063 Uiso 1 4 calc R . .
H2B H 0.8004 0.0781 0.0232 0.063 Uiso 1 4 calc R . .
N2 N 0.7493(3) 0.10220(17) 0.1798(4) 0.0423(9) Uani 1 4 d . . .
C3 C 0.8444(5) 0.1494(2) 0.2212(6) 0.0528(13) Uani 1 4 d . . .
H3A H 0.8901 0.1422 0.3124 0.063 Uiso 1 4 calc R . .
H3B H 0.8989 0.1450 0.1689 0.063 Uiso 1 4 calc R . .
C4 C 0.7984(5) 0.2127(2) 0.2080(6) 0.0530(13) Uani 1 4 d . . .
H4A H 0.8626 0.2403 0.2051 0.064 Uiso 1 4 calc R . .
H4B H 0.7745 0.2230 0.2849 0.064 Uiso 1 4 calc R . .
N3 N 0.6948(3) 0.22201(16) 0.0887(4) 0.0386(9) Uani 1 4 d . . .
C5 C 0.6993(6) 0.1956(2) -0.0348(5) 0.0548(13) Uani 1 4 d . . .
H5A H 0.7818 0.1948 -0.0366 0.066 Uiso 1 4 calc R . .
H5B H 0.6532 0.2207 -0.1073 0.066 Uiso 1 4 calc R . .
N11 N 0.5225(5) 0.1279(2) -0.0577(5) 0.0641(13) Uani 1 4 d . . .
N12 N 0.4958(4) 0.1382(2) 0.0449(6) 0.0589(12) Uani 1 4 d . . .
N13 N 1.4560(5) -0.1456(3) 0.6268(7) 0.0829(17) Uani 1 4 d . . .
O21 O 0.7292(4) 0.08990(19) 0.4009(4) 0.0648(11) Uani 1 4 d . . .
O22 O 0.6375(3) 0.01430(18) 0.2270(4) 0.0631(10) Uani 1 4 d . . .
C21 C 0.8675(4) 0.0106(2) 0.3419(5) 0.0418(11) Uani 1 4 d . . .
C22 C 0.9599(5) 0.0285(2) 0.4514(5) 0.0533(13) Uani 1 4 d . . .
H22 H 0.9518 0.0630 0.4985 0.064 Uiso 1 4 calc R . .
C23 C 1.0637(5) -0.0054(3) 0.4896(6) 0.0592(14) Uani 1 4 d . . .
H23 H 1.1259 0.0066 0.5630 0.071 Uiso 1 4 calc R . .
C24 C 1.0774(6) -0.0564(3) 0.4217(6) 0.0635(16) Uani 1 4 d . . .
C25 C 0.9833(5) -0.0749(3) 0.3126(6) 0.0610(15) Uani 1 4 d . . .
H25 H 0.9911 -0.1102 0.2673 0.073 Uiso 1 4 calc R . .
C26 C 0.8789(5) -0.0410(2) 0.2716(5) 0.0547(14) Uani 1 4 d . . .
H26 H 0.8169 -0.0527 0.1978 0.066 Uiso 1 4 calc R . .
C241 C 1.1930(8) -0.0934(4) 0.4674(8) 0.102(3) Uani 1 4 d . . .
H24A H 1.1883 -0.1273 0.4091 0.153 Uiso 1 4 calc R . .
H24B H 1.2037 -0.1082 0.5549 0.153 Uiso 1 4 calc R . .
H24C H 1.2599 -0.0681 0.4670 0.153 Uiso 1 4 calc R . .
O11 O 0.5122(3) 0.28168(18) -0.0225(4) 0.0632(11) Uani 1 4 d . . .
O12 O 0.6228(4) 0.30135(18) 0.2108(4) 0.0633(10) Uani 1 4 d . . .
C11 C 0.7108(4) 0.3433(2) 0.0319(5) 0.0411(11) Uani 1 4 d . . .
C12 C 0.8040(5) 0.3725(2) 0.1249(5) 0.0527(13) Uani 1 4 d . . .
H12 H 0.8195 0.3635 0.2137 0.063 Uiso 1 4 calc R . .
C13 C 0.8727(5) 0.4141(2) 0.0861(6) 0.0596(14) Uani 1 4 d . . .
H13 H 0.9349 0.4336 0.1490 0.071 Uiso 1 4 calc R . .
C14 C 0.8513(5) 0.4283(3) -0.0473(6) 0.0611(14) Uani 1 4 d . . .
C15 C 0.7583(5) 0.3984(2) -0.1403(5) 0.0555(13) Uani 1 4 d . . .
H15 H 0.7432 0.4071 -0.2291 0.067 Uiso 1 4 calc R . .
C16 C 0.6876(5) 0.3556(2) -0.1013(5) 0.0470(12) Uani 1 4 d . . .
H16 H 0.6258 0.3356 -0.1635 0.056 Uiso 1 4 calc R . .
C141 C 0.9304(8) 0.4736(4) -0.0923(9) 0.095(2) Uani 1 4 d . . .
H14A H 0.9894 0.4903 -0.0168 0.143 Uiso 1 4 calc R . .
H14B H 0.8815 0.5059 -0.1412 0.143 Uiso 1 4 calc R . .
H14C H 0.9700 0.4530 -0.1470 0.143 Uiso 1 4 calc R . .
H11 H 0.652(4) 0.118(2) -0.122(5) 0.035(13) Uiso 1 4 d . . .
S1L S 0.60542(19) 0.21392(12) -0.40378(17) 0.0948(7) Uani 1 4 d . . .
C1L C 1.5308(7) -0.2052(3) 0.9293(6) 0.0769(19) Uani 1 4 d . . .
H1L1 H 1.4464 -0.2004 0.9164 0.115 Uiso 1 4 calc R . .
H1L2 H 1.5440 -0.2406 0.8825 0.115 Uiso 1 4 calc R . .
H1L3 H 1.5610 -0.1697 0.8969 0.115 Uiso 1 4 calc R . .
O1L O 1.0623(7) 0.2280(4) 0.1368(8) 0.153(3) Uani 1 4 d . . .
C2L C 0.7508(8) 0.2278(5) 0.5866(9) 0.109(3) Uani 1 4 d . . .
H2L1 H 0.7467 0.2566 0.5177 0.164 Uiso 1 4 calc R . .
H2L2 H 0.7851 0.1903 0.5682 0.164 Uiso 1 4 calc R . .
H2L3 H 0.8000 0.2440 0.6688 0.164 Uiso 1 4 calc R . .
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 O12 1.426(4) . ?
S1 O11 1.435(4) . ?
S1 N3 1.647(4) . ?
S1 C11 1.768(5) . ?
S2 O22 1.424(4) . ?
S2 O21 1.440(4) . ?
S2 N2 1.623(4) . ?
S2 C21 1.769(5) . ?
C1 N11 1.450(8) . ?
C1 C2 1.524(8) . ?
C1 C5 1.549(8) . ?
C2 N2 1.465(7) . ?
N2 C3 1.485(6) . ?
C3 C4 1.480(7) . ?
C4 N3 1.482(6) . ?
N3 C5 1.455(7) . ?
N11 N12 1.246(8) . ?
N12 N13 1.119(8) 2_454 ?
N13 N12 1.119(8) 2_655 ?
C21 C22 1.386(7) . ?
C21 C26 1.386(7) . ?
C22 C23 1.375(8) . ?
C23 C24 1.367(8) . ?
C24 C25 1.398(9) . ?
C24 C241 1.525(9) . ?
C25 C26 1.382(8) . ?
C11 C12 1.388(7) . ?
C11 C16 1.390(7) . ?
C12 C13 1.360(8) . ?
C13 C14 1.403(9) . ?
C14 C15 1.394(9) . ?
C14 C141 1.529(9) . ?
C15 C16 1.393(7) . ?
S1L O1L 1.482(8) 4_454 ?
S1L C1L 1.740(7) 2_453 ?
S1L C2L 1.759(9) 1_554 ?
C1L S1L 1.740(7) 2_656 ?
O1L S1L 1.482(8) 4 ?
C2L S1L 1.759(9) 1_556 ?
