#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101481.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_8101481
loop_
_publ_author_name
'Getzschmann, Jürgen'
'Rademacher, Otto'
'Doert, Thomas'
'Böttcher, Peter'
_publ_section_title
;
Crystal structure of 6,8,14,16-tetraamino-2,3,4,10,11,12-hexathiatricyclo
[11.3.1.15,9]octadeca-5,7,9(18),13(17),14,16-hexaen--dimethylformamide 
(1/2), [C6H2(NH2)2(S3)]2 · 2DMF
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              255
_journal_page_last               256
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         '[C6H2(NH2)2(S3)]2 * 2 DMF'
_chemical_formula_structural     '[C6 H2(N H2)2 (S3)]2 * 2 D M F'
_chemical_formula_sum            'C18 H26 N6 O2 S6'
_chemical_formula_weight         550.81
_chemical_name_common
;
5,7,14,16-Tetraamino-1,2,3,10,11,12-hexathia[3,3]metacyclophan * 2 DMF
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   10.308(3)
_cell_length_b                   14.317(4)
_cell_length_c                   17.623(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2600.7(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.407
_refine_ls_R_factor_obs          0.0432
_refine_ls_wR_factor_obs         0.1179
_cod_database_code               8101481
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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_assembly
_atom_site_disorder_group
S1 S 0.06597(11) 0.47421(9) 0.83402(6) 0.0519(3) Uani 1 d . . .
S2 S 0.21743(13) 0.38040(8) 0.82794(6) 0.0584(3) Uani 1 d . . .
S3 S 0.38803(12) 0.45597(10) 0.83224(6) 0.0612(4) Uani 1 d . . .
S4 S 0.39224(14) 0.71753(8) 0.60920(7) 0.0630(4) Uani 1 d . . .
S5 S 0.23313(14) 0.70743(8) 0.53828(6) 0.0589(4) Uani 1 d . . .
S6 S 0.07031(13) 0.72638(8) 0.60447(7) 0.0593(4) Uani 1 d . . .
C11 C -0.0526(4) 0.4420(3) 0.6962(3) 0.0491(11) Uani 1 d . . .
C12 C -0.0888(4) 0.4703(4) 0.6236(3) 0.0534(12) Uani 1 d . . .
H12 H -0.142(3) 0.429(2) 0.5934(16) 0.064 Uiso 1 calc R . .
C13 C -0.0506(4) 0.5559(3) 0.5934(3) 0.0505(11) Uani 1 d . . .
C14 C 0.0260(4) 0.6154(3) 0.6374(2) 0.0471(11) Uani 1 d . . .
C15 C 0.0624(4) 0.5874(3) 0.7097(2) 0.0429(11) Uani 1 d . . .
H15 H 0.114(3) 0.628(2) 0.7397(15) 0.052 Uiso 1 calc R . .
C16 C 0.0259(4) 0.5025(3) 0.7392(2) 0.0448(11) Uani 1 d . . .
N11 N -0.0908(5) 0.3569(3) 0.7225(2) 0.0754(13) Uani 1 d . . .
H11A H -0.1370 0.3208 0.6944 0.090 Uiso 1 calc R . .
H11B H -0.0686 0.3392 0.7673 0.090 Uiso 1 calc R . .
N12 N -0.0851(4) 0.5788(3) 0.5201(2) 0.0662(11) Uani 1 d . . .
H12A H -0.1299 0.5403 0.4933 0.079 Uiso 1 calc R . .
H12B H -0.0618 0.6315 0.5012 0.079 Uiso 1 calc R . .
C21 C 0.4998(4) 0.4253(3) 0.6913(2) 0.0470(11) Uani 1 d . . .
C22 C 0.5362(4) 0.4546(3) 0.6190(2) 0.0491(11) Uani 1 d . . .
H22 H 0.593(2) 0.407(2) 0.5824(15) 0.059 Uiso 1 calc R . .
C23 C -0.0026(4) 0.4576(3) 1.0921(2) 0.0476(11) Uani 1 d . . .
C24 C 0.4291(4) 0.6026(3) 0.6386(2) 0.0480(11) Uani 1 d . . .
C25 C 0.3946(4) 0.5737(3) 0.7102(2) 0.0488(11) Uani 1 d . . .
H25 H 0.342(2) 0.619(2) 0.7453(15) 0.059 Uiso 1 calc R . .
C26 C 0.4271(4) 0.4856(3) 0.7378(2) 0.0490(11) Uani 1 d . . .
N21 N 0.5332(4) 0.3386(3) 0.7157(2) 0.0705(12) Uani 1 d . . .
H21A H 0.5768 0.3020 0.6866 0.085 Uiso 1 calc R . .
H21B H 0.5109 0.3203 0.7603 0.085 Uiso 1 calc R . .
N22 N -0.0369(4) 0.4329(3) 1.0202(2) 0.0678(12) Uani 1 d . . .
H22A H -0.0788 0.4715 0.9920 0.081 Uiso 1 calc R . .
H22B H -0.0165 0.3786 1.0029 0.081 Uiso 1 calc R . .
O31 O -0.2315(4) 0.5474(4) 0.9375(2) 0.1072(16) Uani 1 d . . .
N31 N -0.2456(4) 0.6309(3) 0.8296(2) 0.0625(10) Uani 1 d . . .
C31 C -0.2566(5) 0.5538(5) 0.8680(4) 0.0793(17) Uani 1 d . . .
H31 H -0.2842(19) 0.501(4) 0.8428(17) 0.095 Uiso 1 calc R . .
C32 C -0.2766(5) 0.6362(4) 0.7502(3) 0.0707(14) Uani 1 d . . .
H32A H -0.2618 0.6986 0.7323 0.106 Uiso 1 calc R . .
H32B H -0.3661 0.6200 0.7428 0.106 Uiso 1 calc R . .
H32C H -0.2228 0.5934 0.7225 0.106 Uiso 1 calc R . .
C33 C -0.2053(9) 0.7176(5) 0.8644(4) 0.133(3) Uani 1 d . . .
H33A H -0.2026 0.7659 0.8266 0.200 Uiso 1 calc R . .
H33B H -0.1206 0.7100 0.8862 0.200 Uiso 1 calc R . .
H33C H -0.2659 0.7346 0.9034 0.200 Uiso 1 calc R . .
O41 O 0.2595(4) 0.7416(3) 0.8718(2) 0.0858(11) Uani 1 d . . .
N41 N 0.3149(4) 0.6418(3) 0.9663(2) 0.0560(10) Uani 1 d . . .
C41 C 0.2313(6) 0.6826(4) 0.9207(3) 0.0667(13) Uani 1 d . . .
H41 H 0.127(5) 0.6627(10) 0.9265(4) 0.080 Uiso 1 calc R . .
C42 C 0.2775(6) 0.5662(4) 1.0150(3) 0.0762(15) Uani 1 d . . .
H42A H 0.3512 0.5459 1.0439 0.114 Uiso 1 calc R . .
H42B H 0.2458 0.5153 0.9848 0.114 Uiso 1 calc R . .
H42C H 0.2105 0.5869 1.0488 0.114 Uiso 1 calc R . .
C43 C 0.4504(5) 0.6654(5) 0.9600(4) 0.0873(18) Uani 1 d . . .
H43A H 0.4992 0.6305 0.9967 0.131 Uiso 1 calc R . .
H43B H 0.4616 0.7310 0.9691 0.131 Uiso 1 calc R . .
H43C H 0.4807 0.6504 0.9099 0.131 Uiso 1 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 C16 1.769(4) . ?
S1 S2 2.0622(18) . ?
S2 S3 2.0662(19) . ?
S3 C26 1.764(4) . ?
S4 C24 1.766(5) . ?
S4 S5 2.067(2) . ?
S5 S6 2.0618(19) . ?
S6 C14 1.753(5) . ?
C11 N11 1.363(6) . ?
C11 C12 1.393(7) . ?
C11 C16 1.406(6) . ?
C12 C13 1.393(7) . ?
C13 N12 1.379(6) . ?
C13 C14 1.397(6) . ?
C14 C15 1.387(6) . ?
C15 C16 1.374(6) . ?
C21 N21 1.358(6) . ?
C21 C22 1.394(6) . ?
C21 C26 1.407(6) . ?
C22 C23 1.387(7) 2_564 ?
C23 N22 1.362(6) . ?
C23 C22 1.387(7) 2_565 ?
C23 C24 1.411(6) 2_565 ?
C24 C25 1.376(6) . ?
C24 C23 1.411(6) 2_564 ?
C25 C26 1.391(6) . ?
O31 C31 1.256(7) . ?
N31 C31 1.299(7) . ?
N31 C32 1.437(6) . ?
N31 C33 1.446(8) . ?
O41 C41 1.241(6) . ?
N41 C41 1.314(6) . ?
N41 C43 1.442(7) . ?
N41 C42 1.434(6) . ?
