#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/09/4020952.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_4020952
loop_
_publ_author_name
'Daniel B. Werz'
'Rolf Gleiter'
'Frank Rominger'
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C35 H40 Se6'
_chemical_formula_weight         934.43
_chemical_name_common            10(5)kappa_p-xylene
_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                114.526(2)
_cell_angle_beta                 103.2100(10)
_cell_angle_gamma                101.3990(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7177(5)
_cell_length_b                   14.7028(8)
_cell_length_c                   14.9561(8)
_cell_measurement_temperature    200(2)
_cell_volume                     1786.45(16)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.737
_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_database_code               4020952
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_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
Se1 Se -0.40387(10) 1.30539(7) -0.22811(7) 0.0378(3) Uani 1 1 d . . .
Se2 Se -0.25352(10) 0.79918(7) -0.46063(8) 0.0425(3) Uani 1 1 d . . .
Se3 Se -0.71045(10) 0.45056(7) -0.30240(7) 0.0382(3) Uani 1 1 d . . .
Se4 Se -0.03849(10) 0.70956(8) 0.17935(7) 0.0470(3) Uani 1 1 d . . .
Se5 Se -0.18160(10) 1.26284(7) 0.55803(7) 0.0419(3) Uani 1 1 d . . .
Se6 Se 0.23955(10) 1.43419(8) 0.26738(7) 0.0444(3) Uani 1 1 d . . .
C2 C -0.3803(9) 1.1775(7) -0.2905(6) 0.038(2) Uani 1 1 d . . .
C3 C -0.3606(9) 1.0940(7) -0.3300(6) 0.033(2) Uani 1 1 d . . .
C4 C -0.3378(9) 0.9973(7) -0.3751(6) 0.031(2) Uani 1 1 d . . .
C5 C -0.3147(9) 0.9145(7) -0.4115(6) 0.035(2) Uani 1 1 d . . .
C7 C -0.4251(9) 0.6924(6) -0.4739(6) 0.038(2) Uani 1 1 d . . .
H7A H -0.5152 0.6833 -0.5281 0.046 Uiso 1 1 calc R . .
H7B H -0.4064 0.6238 -0.4981 0.046 Uiso 1 1 calc R . .
C8 C -0.4559(8) 0.7202(6) -0.3735(6) 0.032(2) Uani 1 1 d . . .
H8A H -0.4864 0.7842 -0.3534 0.038 Uiso 1 1 calc R . .
H8B H -0.3630 0.7368 -0.3171 0.038 Uiso 1 1 calc R . .
C9 C -0.5779(8) 0.6307(6) -0.3837(6) 0.033(2) Uani 1 1 d . . .
H9A H -0.5434 0.5688 -0.3973 0.040 Uiso 1 1 calc R . .
H9B H -0.6678 0.6095 -0.4444 0.040 Uiso 1 1 calc R . .
C10 C -0.6204(8) 0.6619(6) -0.2849(6) 0.033(2) Uani 1 1 d . . .
H10A H -0.5318 0.6783 -0.2254 0.039 Uiso 1 1 calc R . .
H10B H -0.6468 0.7273 -0.2684 0.039 Uiso 1 1 calc R . .
C11 C -0.7499(9) 0.5778(6) -0.2940(6) 0.040(2) Uani 1 1 d . . .
H11A H -0.8354 0.5570 -0.3574 0.049 Uiso 1 1 calc R . .
H11B H -0.7810 0.6096 -0.2326 0.049 Uiso 1 1 calc R . .
C13 C -0.5471(10) 0.5133(7) -0.1825(7) 0.037(2) Uani 1 1 d . . .
C14 C -0.4365(11) 0.5531(7) -0.1060(7) 0.036(2) Uani 1 1 d . . .
C15 C -0.3109(10) 0.5997(7) -0.0175(7) 0.031(2) Uani 1 1 d . . .
C16 C -0.2032(10) 0.6445(7) 0.0594(7) 0.038(2) Uani 1 1 d . . .
C18 C -0.1412(9) 0.7826(7) 0.2738(6) 0.045(3) Uani 1 1 d . . .
H18A H -0.2508 0.7497 0.2370 0.054 Uiso 1 1 calc R . .
H18B H -0.1159 0.7727 0.3364 0.054 Uiso 1 1 calc R . .
C19 C -0.0985(10) 0.8975(7) 0.3078(7) 0.046(3) Uani 1 1 d . . .
H19A H -0.1042 0.9085 0.2463 0.055 Uiso 1 1 calc R . .
H19B H 0.0061 0.9335 0.3574 0.055 Uiso 1 1 calc R . .
C20 C -0.2051(9) 0.9466(6) 0.3621(6) 0.036(2) Uani 1 1 d . . .
H20A H -0.3043 0.9227 0.3082 0.044 Uiso 1 1 calc R . .
H20B H -0.2188 0.9199 0.4114 0.044 Uiso 1 1 calc R . .
C21 C -0.1472(8) 1.0647(6) 0.4206(6) 0.034(2) Uani 1 1 d . . .
H21A H -0.1148 1.0911 0.3751 0.041 Uiso 1 1 calc R . .
H21B H -0.0582 1.0884 0.4829 0.041 Uiso 1 1 calc R . .
C22 C -0.2602(8) 1.1125(6) 0.4554(6) 0.038(2) Uani 1 1 d . . .
H22A H -0.3100 1.0732 0.4856 0.045 Uiso 1 1 calc R . .
H22B H -0.3376 1.1023 0.3929 0.045 Uiso 1 1 calc R . .
C24 C -0.0758(9) 1.3110(7) 0.4902(7) 0.037(2) Uani 1 1 d . . .
C25 C -0.0064(10) 1.3387(7) 0.4454(7) 0.035(2) Uani 1 1 d . . .
C26 C 0.0734(9) 1.3714(7) 0.3906(7) 0.034(2) Uani 1 1 d . . .
C27 C 0.1369(9) 1.3972(7) 0.3415(6) 0.035(2) Uani 1 1 d . . .
C29 C 0.0816(9) 1.4567(6) 0.1796(6) 0.036(2) Uani 1 1 d . . .
H29A H 0.0381 1.5040 0.2250 0.043 Uiso 1 1 calc R . .
H29B H 0.1269 1.4931 0.1454 0.043 Uiso 1 1 calc R . .
C30 C -0.0424(8) 1.3560(6) 0.0962(6) 0.030(2) Uani 1 1 d . . .
H30A H -0.0875 1.3185 0.1296 0.036 Uiso 1 1 calc R . .
H30B H -0.0005 1.3091 0.0489 0.036 Uiso 1 1 calc R . .
C31 C -0.1642(9) 1.3795(6) 0.0319(6) 0.040(2) Uani 1 1 d . . .
H31A H -0.1922 1.4366 0.0803 0.048 Uiso 1 1 calc R . .
H31B H -0.1232 1.4051 -0.0115 0.048 Uiso 1 1 calc R . .
C32 C -0.3029(9) 1.2830(6) -0.0390(6) 0.041(2) Uani 1 1 d . . .
H32A H -0.2732 1.2263 -0.0864 0.049 Uiso 1 1 calc R . .
H32B H -0.3418 1.2576 0.0051 0.049 Uiso 1 1 calc R . .
C33 C -0.4282(9) 1.2991(7) -0.1048(6) 0.042(2) Uani 1 1 d . . .
H33A H -0.4420 1.3658 -0.0595 0.051 Uiso 1 1 calc R . .
H33B H -0.5215 1.2406 -0.1282 0.051 Uiso 1 1 calc R . .
C60 C 0.1230(10) 0.9676(8) 0.1062(7) 0.068(3) Uani 1 1 d . . .
H60A H 0.2013 1.0365 0.1536 0.102 Uiso 0.50 1 calc PR . .
H60B H 0.1251 0.9429 0.0349 0.102 Uiso 0.50 1 calc PR . .
H60C H 0.1406 0.9164 0.1295 0.102 Uiso 0.50 1 calc PR . .
H60D H 0.1100 0.8940 0.0584 0.102 Uiso 0.50 1 calc PR . .
H60E H 0.1863 0.9876 0.1771 0.102 Uiso 0.50 1 calc PR . .
H60F H 0.1707 1.0141 0.0825 0.102 Uiso 0.50 1 calc PR . .
C61 C -0.0290(11) 0.9785(8) 0.1071(7) 0.045(3) Uani 1 1 d . . .
C62 C -0.0418(12) 1.0745(8) 0.1713(7) 0.054(3) Uani 1 1 d . . .
H62 H 0.0453 1.1354 0.2134 0.065 Uiso 1 1 calc R . .
C63 C -0.1782(12) 1.0818(8) 0.1743(7) 0.053(3) Uani 1 1 d . . .
H63 H -0.1846 1.1486 0.2178 0.063 Uiso 1 1 calc R . .
C64 C -0.3079(12) 0.9952(8) 0.1162(7) 0.049(3) Uani 1 1 d . . .
C65 C -0.2942(11) 0.9005(7) 0.0524(7) 0.050(3) Uani 1 1 d . . .
H65 H -0.3811 0.8394 0.0110 0.060 Uiso 1 1 calc R . .
C66 C -0.1563(11) 0.8928(7) 0.0475(7) 0.050(3) Uani 1 1 d . . .
H66 H -0.1501 0.8268 0.0019 0.060 Uiso 1 1 calc R . .
C67 C -0.4594(10) 1.0029(7) 0.1253(7) 0.061(3) Uani 1 1 d . . .
H67A H -0.5370 0.9335 0.0790 0.092 Uiso 0.50 1 calc PR . .
H67B H -0.4841 1.0547 0.1049 0.092 Uiso 0.50 1 calc PR . .
H67C H -0.4541 1.0256 0.1980 0.092 Uiso 0.50 1 calc PR . .
H67D H -0.4465 1.0757 0.1756 0.092 Uiso 0.50 1 calc PR . .
H67E H -0.4994 0.9546 0.1497 0.092 Uiso 0.50 1 calc PR . .
H67F H -0.5294 0.9836 0.0566 0.092 Uiso 0.50 1 calc PR . .
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
Se1 C2 1.809(9) . ?
Se1 C33 1.949(8) . ?
Se2 C5 1.826(9) . ?
Se2 C7 1.959(7) . ?
Se3 C13 1.826(9) . ?
Se3 C11 1.942(8) . ?
Se4 C16 1.831(9) . ?
Se4 C18 1.988(8) . ?
Se5 C24 1.836(9) . ?
Se5 C22 1.951(8) . ?
Se6 C27 1.819(9) . ?
Se6 C29 1.957(8) . ?
C2 C3 1.198(11) . ?
C3 C4 1.387(12) . ?
C4 C5 1.200(10) . ?
C7 C8 1.501(10) . ?
C8 C9 1.514(9) . ?
C9 C10 1.535(10) . ?
C10 C11 1.516(9) . ?
C13 C14 1.200(11) . ?
C14 C15 1.375(12) . ?
C15 C16 1.183(10) . ?
C18 C19 1.483(10) . ?
C19 C20 1.564(10) . ?
C20 C21 1.492(10) . ?
C21 C22 1.494(10) . ?
C24 C25 1.180(11) . ?
C25 C26 1.406(12) . ?
C26 C27 1.188(11) . ?
C29 C30 1.508(9) . ?
C30 C31 1.536(10) . ?
C31 C32 1.515(10) . ?
C32 C33 1.505(10) . ?
C60 C61 1.519(11) . ?
C61 C66 1.364(11) . ?
C61 C62 1.388(12) . ?
C62 C63 1.361(12) . ?
C63 C64 1.383(12) . ?
C64 C65 1.376(11) . ?
C64 C67 1.531(12) . ?
C65 C66 1.384(11) . ?
