#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/09/4020951.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_4020951
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 O Se6'
_chemical_formula_weight         936.40
_chemical_name_common            10(5)iota_anisol
_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                111.8480(10)
_cell_angle_beta                 102.4200(10)
_cell_angle_gamma                103.7660(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8727(2)
_cell_length_b                   14.3876(3)
_cell_length_c                   14.48930(10)
_cell_measurement_temperature    200(2)
_cell_volume                     1747.02(5)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.780
_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               4020951
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 0.02189(6) -0.18392(4) 0.75392(4) 0.04534(15) Uani 1 1 d . . .
Se2 Se 0.70935(5) 0.29173(4) 1.05316(4) 0.03992(14) Uani 1 1 d . . .
Se3 Se 0.22608(6) 0.46149(5) 0.69006(4) 0.04541(16) Uani 1 1 d . . .
Se4 Se 0.41876(5) 0.23690(4) 0.20600(4) 0.03844(14) Uani 1 1 d . . .
Se5 Se -0.24677(5) -0.27285(4) 0.03382(4) 0.04576(16) Uani 1 1 d . . .
Se6 Se 0.17921(6) -0.54155(4) 0.26303(4) 0.04298(15) Uani 1 1 d . . .
C1 C 0.1998(6) -0.0750(4) 0.8336(4) 0.0370(12) Uani 1 1 d . . .
C2 C 0.3101(6) 0.0017(4) 0.8882(4) 0.0324(11) Uani 1 1 d . . .
C3 C 0.4380(6) 0.0912(4) 0.9443(4) 0.0339(12) Uani 1 1 d . . .
C4 C 0.5473(5) 0.1690(4) 0.9897(4) 0.0344(12) Uani 1 1 d . . .
C5 C 0.7370(5) 0.2999(4) 0.9257(4) 0.0456(14) Uani 1 1 d . . .
H5A H 0.8155 0.3690 0.9479 0.055 Uiso 1 1 calc R . .
H5B H 0.7737 0.2425 0.8908 0.055 Uiso 1 1 calc R . .
C6 C 0.6026(5) 0.2905(4) 0.8450(4) 0.0435(13) Uani 1 1 d . . .
H6A H 0.5162 0.2327 0.8369 0.052 Uiso 1 1 calc R . .
H6B H 0.6188 0.2689 0.7761 0.052 Uiso 1 1 calc R . .
C7 C 0.5650(5) 0.3921(4) 0.8710(4) 0.0373(12) Uani 1 1 d . . .
H7A H 0.6501 0.4502 0.8782 0.045 Uiso 1 1 calc R . .
H7B H 0.5477 0.4141 0.9396 0.045 Uiso 1 1 calc R . .
C8 C 0.4256(5) 0.3756(4) 0.7846(4) 0.0386(12) Uani 1 1 d . . .
H8A H 0.4347 0.3394 0.7144 0.046 Uiso 1 1 calc R . .
H8B H 0.3374 0.3282 0.7874 0.046 Uiso 1 1 calc R . .
C9 C 0.4032(5) 0.4785(4) 0.7965(4) 0.0459(14) Uani 1 1 d . . .
H9A H 0.4913 0.5253 0.7928 0.055 Uiso 1 1 calc R . .
H9B H 0.3965 0.5151 0.8674 0.055 Uiso 1 1 calc R . .
C11 C 0.2837(5) 0.4152(4) 0.5744(4) 0.0348(12) Uani 1 1 d . . .
C12 C 0.3139(5) 0.3830(4) 0.4955(4) 0.0321(11) Uani 1 1 d . . .
C13 C 0.3488(5) 0.3397(4) 0.4052(4) 0.0310(11) Uani 1 1 d . . .
C14 C 0.3783(5) 0.2994(4) 0.3275(4) 0.0318(11) Uani 1 1 d . . .
C15 C 0.4347(5) 0.1094(4) 0.2196(4) 0.0447(13) Uani 1 1 d . . .
H15A H 0.4609 0.0664 0.1596 0.054 Uiso 1 1 calc R . .
H15B H 0.5173 0.1324 0.2851 0.054 Uiso 1 1 calc R . .
C16 C 0.2978(5) 0.0386(4) 0.2228(4) 0.0378(12) Uani 1 1 d . . .
H16A H 0.2627 0.0839 0.2756 0.045 Uiso 1 1 calc R . .
H16B H 0.3257 -0.0118 0.2478 0.045 Uiso 1 1 calc R . .
C17 C 0.1698(5) -0.0258(4) 0.1189(3) 0.0360(12) Uani 1 1 d . . .
H17A H 0.2048 -0.0683 0.0642 0.043 Uiso 1 1 calc R . .
H17B H 0.1350 0.0238 0.0961 0.043 Uiso 1 1 calc R . .
C18 C 0.0400(5) -0.1013(4) 0.1283(3) 0.0328(11) Uani 1 1 d . . .
H18A H 0.0776 -0.1452 0.1587 0.039 Uiso 1 1 calc R . .
H18B H -0.0014 -0.0580 0.1776 0.039 Uiso 1 1 calc R . .
C19 C -0.0813(5) -0.1739(4) 0.0247(4) 0.0456(14) Uani 1 1 d . . .
H19A H -0.0392 -0.2160 -0.0249 0.055 Uiso 1 1 calc R . .
H19B H -0.1196 -0.1298 -0.0050 0.055 Uiso 1 1 calc R . .
C21 C -0.1426(5) -0.3460(4) 0.0788(4) 0.0353(12) Uani 1 1 d . . .
C22 C -0.0778(5) -0.3945(4) 0.1120(4) 0.0336(11) Uani 1 1 d . . .
C23 C 0.0009(5) -0.4433(4) 0.1557(4) 0.0327(11) Uani 1 1 d . . .
C24 C 0.0715(5) -0.4840(4) 0.1954(4) 0.0342(12) Uani 1 1 d . . .
C25 C 0.3182(6) -0.4084(4) 0.3827(4) 0.0514(15) Uani 1 1 d . . .
H25A H 0.3769 -0.4272 0.4329 0.062 Uiso 1 1 calc R . .
H25B H 0.3877 -0.3722 0.3563 0.062 Uiso 1 1 calc R . .
C26 C 0.2568(6) -0.3279(5) 0.4442(4) 0.0586(16) Uani 1 1 d . . .
H26A H 0.3367 -0.2569 0.4838 0.070 Uiso 1 1 calc R . .
H26B H 0.1779 -0.3222 0.3936 0.070 Uiso 1 1 calc R . .
C27 C 0.1955(6) -0.3549(4) 0.5192(4) 0.0513(15) Uani 1 1 d . . .
H27A H 0.2722 -0.3647 0.5675 0.062 Uiso 1 1 calc R . .
H27B H 0.1109 -0.4234 0.4795 0.062 Uiso 1 1 calc R . .
C28 C 0.1423(5) -0.2661(4) 0.5861(4) 0.0448(14) Uani 1 1 d . . .
H28A H 0.2241 -0.1961 0.6208 0.054 Uiso 1 1 calc R . .
H28B H 0.0588 -0.2610 0.5387 0.054 Uiso 1 1 calc R . .
C29 C 0.0941(6) -0.2903(4) 0.6679(4) 0.0454(13) Uani 1 1 d . . .
H29A H 0.1786 -0.2945 0.7153 0.054 Uiso 1 1 calc R . .
H29B H 0.0143 -0.3613 0.6326 0.054 Uiso 1 1 calc R . .
C50 C 0.055(3) -0.159(3) 0.374(2) 0.068(8) Uani 0.595(13) 1 d PD A 1
H50A H 0.1344 -0.1547 0.3431 0.085 Uiso 0.595(13) 1 calc PR A 1
H50B H -0.0064 -0.2338 0.3471 0.085 Uiso 0.595(13) 1 calc PR A 1
H50C H 0.0991 -0.1268 0.4511 0.085 Uiso 0.595(13) 1 calc PR A 1
O50 O -0.0362(9) -0.1003(6) 0.3451(6) 0.057(3) Uani 0.595(13) 1 d PD A 1
C51 C -0.1516(19) -0.0994(12) 0.3896(11) 0.049(4) Uani 0.595(13) 1 d PD A 1
C52 C -0.234(3) -0.058(2) 0.344(2) 0.072(9) Uani 0.595(13) 1 d PD A 1
H52 H -0.2092 -0.0331 0.2955 0.086 Uiso 0.595(13) 1 calc PR A 1
C53 C -0.359(2) -0.0517(17) 0.371(2) 0.073(8) Uani 0.595(13) 1 d PD A 1
H53 H -0.4228 -0.0232 0.3396 0.087 Uiso 0.595(13) 1 calc PR A 1
C54 C -0.395(2) -0.089(2) 0.446(2) 0.076(7) Uani 0.595(13) 1 d PD A 1
H54 H -0.4748 -0.0808 0.4707 0.091 Uiso 0.595(13) 1 calc PR A 1
C55 C -0.297(2) -0.1377(15) 0.4797(16) 0.055(5) Uani 0.595(13) 1 d PD A 1
H55 H -0.3214 -0.1684 0.5246 0.066 Uiso 0.595(13) 1 calc PR A 1
C56 C -0.178(2) -0.1453(14) 0.4553(14) 0.058(5) Uani 0.595(13) 1 d PD A 1
H56 H -0.1161 -0.1786 0.4803 0.069 Uiso 0.595(13) 1 calc PR A 1
C50B C 0.035(3) -0.140(3) 0.369(2) 0.054(9) Uani 0.405(13) 1 d PD A 2
H50D H 0.1187 -0.1637 0.3834 0.068 Uiso 0.405(13) 1 calc PR A 2
H50E H 0.0709 -0.0656 0.3811 0.068 Uiso 0.405(13) 1 calc PR A 2
H50F H -0.0298 -0.1853 0.2952 0.068 Uiso 0.405(13) 1 calc PR A 2
O50B O -0.0480(14) -0.1491(9) 0.4377(8) 0.077(5) Uani 0.405(13) 1 d PD A 2
C51B C -0.179(3) -0.124(2) 0.4291(17) 0.052(8) Uani 0.405(13) 1 d PD A 2
C52B C -0.191(3) -0.084(4) 0.360(2) 0.10(2) Uani 0.405(13) 1 d PD A 2
H52B H -0.1285 -0.0851 0.3187 0.122 Uiso 0.405(13) 1 calc PR A 2
C53B C -0.302(4) -0.041(3) 0.352(2) 0.10(3) Uani 0.405(13) 1 d PD A 2
H53B H -0.3058 -0.0014 0.3126 0.119 Uiso 0.405(13) 1 calc PR A 2
C54B C -0.411(3) -0.055(3) 0.403(2) 0.068(9) Uani 0.405(13) 1 d PD A 2
H54B H -0.4948 -0.0334 0.3921 0.081 Uiso 0.405(13) 1 calc PR A 2
C55B C -0.380(4) -0.103(3) 0.472(3) 0.12(3) Uani 0.405(13) 1 d PD A 2
H55B H -0.4485 -0.1129 0.5074 0.144 Uiso 0.405(13) 1 calc PR A 2
C56B C -0.267(5) -0.135(5) 0.490(4) 0.19(3) Uani 0.405(13) 1 d PD A 2
H56B H -0.2475 -0.1623 0.5400 0.232 Uiso 0.405(13) 1 calc PR A 2
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 C1 1.829(5) . ?
Se1 C29 1.971(5) . ?
Se2 C4 1.826(5) . ?
Se2 C5 1.965(5) . ?
Se3 C11 1.826(5) . ?
Se3 C9 1.963(5) . ?
Se4 C14 1.834(5) . ?
Se4 C15 1.955(5) . ?
Se5 C21 1.824(5) . ?
Se5 C19 1.959(5) . ?
Se6 C24 1.830(5) . ?
Se6 C25 1.953(5) . ?
C1 C2 1.199(6) . ?
C2 C3 1.385(7) . ?
C3 C4 1.193(6) . ?
C5 C6 1.509(7) . ?
C6 C7 1.525(6) . ?
C7 C8 1.550(6) . ?
C8 C9 1.501(6) . ?
C11 C12 1.195(6) . ?
C12 C13 1.382(6) . ?
C13 C14 1.193(6) . ?
C15 C16 1.508(6) . ?
C16 C17 1.519(6) . ?
C17 C18 1.538(6) . ?
C18 C19 1.497(6) . ?
C21 C22 1.207(6) . ?
C22 C23 1.370(7) . ?
C23 C24 1.197(6) . ?
C25 C26 1.517(7) . ?
C26 C27 1.478(7) . ?
C27 C28 1.570(7) . ?
C28 C29 1.492(6) . ?
C50 O50 1.47(2) . ?
O50 C51 1.425(19) . ?
C51 C52 1.33(2) . ?
C51 C56 1.38(2) . ?
C52 C53 1.38(3) . ?
C53 C54 1.45(3) . ?
C54 C55 1.43(3) . ?
C55 C56 1.32(3) . ?
C50B O50B 1.44(2) . ?
O50B C51B 1.42(2) . ?
C51B C52B 1.33(2) . ?
C51B C56B 1.39(3) . ?
C52B C53B 1.38(4) . ?
C53B C54B 1.45(3) . ?
C54B C55B 1.43(4) . ?
C55B C56B 1.32(4) . ?
