#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/09/4020949.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_4020949
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            'C34 H38 Se6'
_chemical_formula_weight         920.40
_chemical_name_common            10(5)eta_toluene
_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                111.9560(10)
_cell_angle_beta                 102.8400(10)
_cell_angle_gamma                103.6700(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8742(2)
_cell_length_b                   14.3502(4)
_cell_length_c                   14.4637(4)
_cell_measurement_temperature    200(2)
_cell_volume                     1733.81(8)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.763
_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               4020949
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 -0.02076(15) -0.81458(12) -0.75540(12) 0.0473(4) Uani 1 1 d . . .
Se2 Se -0.71150(14) -1.29241(11) -1.05320(11) 0.0422(4) Uani 1 1 d U . .
Se3 Se -0.22590(16) -1.46240(13) -0.68965(11) 0.0494(4) Uani 1 1 d . . .
Se4 Se -0.42026(14) -1.23802(11) -0.20698(10) 0.0416(4) Uani 1 1 d . . .
Se5 Se 0.24372(15) -0.72966(12) -0.03388(13) 0.0499(5) Uani 1 1 d . . .
Se6 Se -0.18117(16) -0.46184(12) -0.26511(12) 0.0466(4) Uani 1 1 d . . .
C2 C -0.1960(14) -0.9241(11) -0.8354(10) 0.037(3) Uani 1 1 d . . .
C3 C -0.3064(15) -0.9998(12) -0.8881(11) 0.040(3) Uani 1 1 d . . .
C4 C -0.4369(15) -1.0908(11) -0.9448(11) 0.040(3) Uani 1 1 d . . .
C5 C -0.5467(15) -1.1690(12) -0.9893(10) 0.037(3) Uani 1 1 d . . .
C7 C -0.7281(13) -1.2947(10) -0.9278(10) 0.041(3) Uani 1 1 d U . .
H7A H -0.7615 -1.2350 -0.8932 0.050 Uiso 1 1 calc R . .
H7B H -0.8096 -1.3621 -0.9487 0.050 Uiso 1 1 calc R . .
C8 C -0.5986(15) -1.2871(11) -0.8442(10) 0.044(3) Uani 1 1 d U . .
H8A H -0.6185 -1.2661 -0.7765 0.053 Uiso 1 1 calc R . .
H8B H -0.5093 -1.2295 -0.8330 0.053 Uiso 1 1 calc R . .
C9 C -0.5651(13) -1.3910(11) -0.8708(10) 0.043(3) Uani 1 1 d . . .
H9A H -0.5505 -1.4148 -0.9403 0.052 Uiso 1 1 calc R . .
H9B H -0.6513 -1.4478 -0.8769 0.052 Uiso 1 1 calc R . .
C10 C -0.4235(14) -1.3762(11) -0.7843(10) 0.044(3) Uani 1 1 d . . .
H10A H -0.3353 -1.3290 -0.7874 0.052 Uiso 1 1 calc R . .
H10B H -0.4307 -1.3394 -0.7134 0.052 Uiso 1 1 calc R . .
C11 C -0.4008(14) -1.4787(11) -0.7960(11) 0.046(4) Uani 1 1 d . . .
H11A H -0.3939 -1.5154 -0.8670 0.055 Uiso 1 1 calc R . .
H11B H -0.4893 -1.5259 -0.7932 0.055 Uiso 1 1 calc R . .
C13 C -0.2866(13) -1.4147(10) -0.5738(11) 0.039(3) Uani 1 1 d . . .
C14 C -0.3150(13) -1.3839(11) -0.4957(10) 0.036(3) Uani 1 1 d . . .
C15 C -0.3491(14) -1.3401(10) -0.4063(11) 0.035(3) Uani 1 1 d . . .
C16 C -0.3792(14) -1.3001(10) -0.3264(12) 0.046(4) Uani 1 1 d . . .
C18 C -0.4375(15) -1.1110(11) -0.2224(12) 0.053(4) Uani 1 1 d . . .
H18A H -0.5207 -1.1354 -0.2887 0.064 Uiso 1 1 calc R . .
H18B H -0.4644 -1.0678 -0.1627 0.064 Uiso 1 1 calc R . .
C19 C -0.3025(14) -1.0392(11) -0.2254(11) 0.048(4) Uani 1 1 d . . .
H19A H -0.3321 -0.9886 -0.2496 0.057 Uiso 1 1 calc R . .
H19B H -0.2683 -1.0840 -0.2792 0.057 Uiso 1 1 calc R . .
C20 C -0.1724(13) -0.9743(10) -0.1216(10) 0.038(3) Uani 1 1 d . . .
H20A H -0.2063 -0.9308 -0.0667 0.046 Uiso 1 1 calc R . .
H20B H -0.1388 -1.0244 -0.0985 0.046 Uiso 1 1 calc R . .
C21 C -0.0433(15) -0.9011(10) -0.1289(10) 0.041(3) Uani 1 1 d . . .
H21A H 0.0000 -0.9455 -0.1756 0.049 Uiso 1 1 calc R . .
H21B H -0.0802 -0.8592 -0.1628 0.049 Uiso 1 1 calc R . .
C22 C 0.0770(14) -0.8245(11) -0.0240(11) 0.048(4) Uani 1 1 d . . .
H22A H 0.1141 -0.8664 0.0098 0.057 Uiso 1 1 calc R . .
H22B H 0.0337 -0.7802 0.0228 0.057 Uiso 1 1 calc R . .
C24 C 0.1429(15) -0.6552(11) -0.0786(11) 0.041(3) Uani 1 1 d . . .
C25 C 0.0770(14) -0.6077(11) -0.1118(10) 0.038(3) Uani 1 1 d . . .
C26 C -0.0026(13) -0.5585(10) -0.1575(10) 0.035(3) Uani 1 1 d . . .
C27 C -0.0697(14) -0.5171(10) -0.1968(10) 0.035(3) Uani 1 1 d . . .
C29 C -0.3193(15) -0.5998(12) -0.3829(11) 0.053(4) Uani 1 1 d . . .
H29A H -0.3809 -0.6385 -0.3540 0.063 Uiso 1 1 calc R . .
H29B H -0.3868 -0.5849 -0.4329 0.063 Uiso 1 1 calc R . .
C30 C -0.2520(16) -0.6730(13) -0.4445(12) 0.061(4) Uani 1 1 d . . .
H30A H -0.1708 -0.6766 -0.3931 0.073 Uiso 1 1 calc R . .
H30B H -0.3284 -0.7459 -0.4851 0.073 Uiso 1 1 calc R . .
C31 C -0.1915(14) -0.6455(12) -0.5192(11) 0.046(4) Uani 1 1 d . . .
H31A H -0.1078 -0.5760 -0.4789 0.055 Uiso 1 1 calc R . .
H31B H -0.2694 -0.6368 -0.5684 0.055 Uiso 1 1 calc R . .
C32 C -0.1374(13) -0.7313(11) -0.5840(10) 0.038(3) Uani 1 1 d . . .
H32A H -0.0509 -0.7335 -0.5360 0.045 Uiso 1 1 calc R . .
H32B H -0.2172 -0.8025 -0.6174 0.045 Uiso 1 1 calc R . .
C33 C -0.0943(16) -0.7086(11) -0.6686(10) 0.047(4) Uani 1 1 d . . .
H33A H -0.0161 -0.6366 -0.6346 0.056 Uiso 1 1 calc R . .
H33B H -0.1816 -0.7066 -0.7162 0.056 Uiso 1 1 calc R . .
C50 C -0.005(2) -1.1425(14) -0.6191(14) 0.083(6) Uani 1 1 d . . .
H50A H -0.0377 -1.2149 -0.6773 0.124 Uiso 1 1 calc R . .
H50B H 0.0551 -1.1396 -0.5538 0.124 Uiso 1 1 calc R . .
H50C H 0.0536 -1.0906 -0.6366 0.124 Uiso 1 1 calc R . .
C51 C -0.1428(18) -1.1147(12) -0.6028(11) 0.055(4) Uani 1 1 d . . .
C52 C -0.206(2) -1.0669(12) -0.6563(13) 0.077(6) Uani 1 1 d . . .
H52 H -0.1613 -1.0509 -0.7032 0.092 Uiso 1 1 calc R . .
C53 C -0.326(2) -1.0402(17) -0.6482(15) 0.087(6) Uani 1 1 d . . .
H53 H -0.3643 -1.0072 -0.6889 0.104 Uiso 1 1 calc R . .
C54 C -0.395(3) -1.061(2) -0.5805(18) 0.111(8) Uani 1 1 d . . .
H54 H -0.4777 -1.0402 -0.5705 0.133 Uiso 1 1 calc R . .
C55 C -0.333(3) -1.1160(19) -0.5257(15) 0.119(10) Uani 1 1 d . . .
H55 H -0.3783 -1.1357 -0.4812 0.143 Uiso 1 1 calc R . .
C56 C -0.206(3) -1.1409(14) -0.5374(13) 0.084(6) Uani 1 1 d . . .
H56 H -0.1647 -1.1755 -0.4999 0.101 Uiso 1 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
Se1 C2 1.808(14) . ?
Se1 C33 1.979(13) . ?
Se2 C5 1.839(15) . ?
Se2 C7 1.868(14) . ?
Se3 C13 1.849(15) . ?
Se3 C11 1.940(13) . ?
Se4 C16 1.809(17) . ?
Se4 C18 1.958(13) . ?
Se5 C24 1.812(13) . ?
Se5 C22 1.943(13) . ?
Se6 C27 1.826(12) . ?
Se6 C29 1.963(14) . ?
C2 C3 1.184(17) . ?
C3 C4 1.40(2) . ?
C4 C5 1.193(18) . ?
C7 C8 1.504(17) . ?
C8 C9 1.530(18) . ?
C9 C10 1.564(17) . ?
C10 C11 1.494(18) . ?
C13 C14 1.174(17) . ?
C14 C15 1.37(2) . ?
C15 C16 1.221(19) . ?
C18 C19 1.501(19) . ?
C19 C20 1.517(17) . ?
C20 C21 1.500(18) . ?
C21 C22 1.503(18) . ?
C24 C25 1.198(17) . ?
C25 C26 1.390(19) . ?
C26 C27 1.177(16) . ?
C29 C30 1.49(2) . ?
C30 C31 1.475(18) . ?
C31 C32 1.533(18) . ?
C32 C33 1.499(18) . ?
C50 C51 1.54(2) . ?
C51 C52 1.36(2) . ?
C51 C56 1.36(2) . ?
C52 C53 1.35(2) . ?
C53 C54 1.39(3) . ?
C54 C55 1.46(3) . ?
C55 C56 1.41(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21155338
