#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/09/4020954.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_4020954
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            'C36 H42 Se6'
_chemical_formula_weight         948.46
_chemical_name_common            10(5)mu_mesitylene
_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                111.7340(10)
_cell_angle_beta                 101.556(2)
_cell_angle_gamma                100.5830(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6500(2)
_cell_length_b                   14.8090(3)
_cell_length_c                   14.92440(10)
_cell_measurement_temperature    200(2)
_cell_volume                     1861.49(6)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.692
_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               4020954
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 -0.38068(17) 1.29862(10) -0.21776(12) 0.0678(5) Uani 1 1 d . . .
Se2 Se -0.27111(18) 0.79861(12) -0.49095(19) 0.1090(9) Uani 1 1 d . . .
Se3 Se -0.7171(2) 0.43596(11) -0.29953(13) 0.0789(6) Uani 1 1 d . . .
Se4 Se -0.0701(2) 0.71114(15) 0.15468(13) 0.0874(6) Uani 1 1 d . . .
Se5 Se -0.15293(17) 1.24571(11) 0.56557(12) 0.0668(5) Uani 1 1 d . . .
Se6 Se 0.23181(16) 1.46365(12) 0.27681(13) 0.0715(5) Uani 1 1 d . . .
C2 C -0.3542(14) 1.1757(11) -0.2815(10) 0.059(4) Uani 1 1 d . . .
C3 C -0.3414(14) 1.0916(10) -0.3271(10) 0.053(4) Uani 1 1 d . . .
C4 C -0.3222(15) 1.0012(10) -0.3763(11) 0.059(4) Uani 1 1 d . . .
C5 C -0.3082(15) 0.9185(11) -0.4222(12) 0.069(4) Uani 1 1 d . . .
C7 C -0.450(2) 0.7071(16) -0.4977(19) 0.127(9) Uani 1 1 d . . .
H7A H -0.5358 0.7290 -0.5218 0.152 Uiso 1 1 calc R . .
H7B H -0.4616 0.6383 -0.5485 0.152 Uiso 1 1 calc R . .
C8 C -0.4554(18) 0.7016(14) -0.409(2) 0.120(9) Uani 1 1 d . . .
H8A H -0.4504 0.7701 -0.3599 0.144 Uiso 1 1 calc R . .
H8B H -0.3646 0.6859 -0.3823 0.144 Uiso 1 1 calc R . .
C9 C -0.5888(18) 0.6250(16) -0.4073(17) 0.131(10) Uani 1 1 d . . .
H9A H -0.6793 0.6354 -0.4418 0.157 Uiso 1 1 calc R . .
H9B H -0.5861 0.5563 -0.4502 0.157 Uiso 1 1 calc R . .
C10 C -0.608(3) 0.623(3) -0.317(3) 0.26(2) Uani 1 1 d . . .
H10A H -0.6032 0.6927 -0.2719 0.317 Uiso 1 1 calc R . .
H10B H -0.5223 0.6063 -0.2854 0.317 Uiso 1 1 calc R . .
C11 C -0.7396(17) 0.5558(12) -0.3186(18) 0.107(7) Uani 1 1 d . . .
H11A H -0.8149 0.5335 -0.3840 0.128 Uiso 1 1 calc R . .
H11B H -0.7787 0.5956 -0.2651 0.128 Uiso 1 1 calc R . .
C13 C -0.560(2) 0.4941(11) -0.1908(13) 0.069(5) Uani 1 1 d . . .
C14 C -0.459(2) 0.5305(12) -0.1171(15) 0.070(5) Uani 1 1 d . . .
C15 C -0.333(2) 0.5791(13) -0.0317(15) 0.070(5) Uani 1 1 d . . .
C16 C -0.227(2) 0.6275(14) 0.0396(13) 0.074(5) Uani 1 1 d . . .
C18 C -0.194(2) 0.7911(14) 0.2163(14) 0.101(6) Uani 1 1 d . . .
H18A H -0.2611 0.8006 0.1633 0.121 Uiso 1 1 calc R . .
H18B H -0.2550 0.7521 0.2429 0.121 Uiso 1 1 calc R . .
C19 C -0.1146(17) 0.8884(13) 0.2962(11) 0.081(5) Uani 1 1 d . . .
H19A H -0.0518 0.9281 0.2709 0.097 Uiso 1 1 calc R . .
H19B H -0.0495 0.8800 0.3511 0.097 Uiso 1 1 calc R . .
C20 C -0.2221(16) 0.9471(11) 0.3384(11) 0.067(4) Uani 1 1 d . . .
H20A H -0.2906 0.9523 0.2827 0.081 Uiso 1 1 calc R . .
H20B H -0.2815 0.9090 0.3667 0.081 Uiso 1 1 calc R . .
C21 C -0.1405(15) 1.0521(11) 0.4193(10) 0.063(4) Uani 1 1 d . . .
H21A H -0.0752 1.0888 0.3929 0.075 Uiso 1 1 calc R . .
H21B H -0.0783 1.0473 0.4778 0.075 Uiso 1 1 calc R . .
C22 C -0.2504(14) 1.1108(10) 0.4531(11) 0.061(4) Uani 1 1 d . . .
H22A H -0.3204 1.0709 0.4741 0.074 Uiso 1 1 calc R . .
H22B H -0.3078 1.1190 0.3951 0.074 Uiso 1 1 calc R . .
C24 C -0.0613(15) 1.3041(11) 0.4978(11) 0.060(4) Uani 1 1 d . . .
C25 C -0.0008(14) 1.3411(10) 0.4529(12) 0.058(4) Uani 1 1 d . . .
C26 C 0.0681(15) 1.3838(11) 0.3971(13) 0.066(4) Uani 1 1 d . . .
C27 C 0.1277(14) 1.4177(10) 0.3482(11) 0.059(4) Uani 1 1 d . . .
C29 C 0.0701(13) 1.4707(10) 0.1833(10) 0.058(4) Uani 1 1 d . . .
H29A H 0.0163 1.5136 0.2222 0.069 Uiso 1 1 calc R . .
H29B H 0.1107 1.5048 0.1445 0.069 Uiso 1 1 calc R . .
C30 C -0.0388(15) 1.3701(10) 0.1095(11) 0.062(4) Uani 1 1 d . . .
H30A H -0.0830 1.3368 0.1477 0.074 Uiso 1 1 calc R . .
H30B H 0.0147 1.3261 0.0716 0.074 Uiso 1 1 calc R . .
C31 C -0.1626(15) 1.3796(10) 0.0344(12) 0.068(4) Uani 1 1 d . . .
H31A H -0.2078 1.4310 0.0712 0.082 Uiso 1 1 calc R . .
H31B H -0.1216 1.4019 -0.0121 0.082 Uiso 1 1 calc R . .
C32 C -0.2781(17) 1.2787(10) -0.0250(12) 0.075(5) Uani 1 1 d . . .
H32A H -0.3135 1.2551 0.0225 0.090 Uiso 1 1 calc R . .
H32B H -0.2323 1.2286 -0.0634 0.090 Uiso 1 1 calc R . .
C33 C -0.4121(16) 1.2823(11) -0.0997(12) 0.077(5) Uani 1 1 d . . .
H33A H -0.4484 1.3389 -0.0619 0.092 Uiso 1 1 calc R . .
H33B H -0.4918 1.2189 -0.1230 0.092 Uiso 1 1 calc R . .
C61 C -0.6736(15) 0.9753(13) -0.1264(13) 0.40(3) Uiso 1 1 d GD . .
C62 C -0.8169(17) 0.9150(10) -0.1816(10) 0.157(9) Uiso 1 1 d GD . .
H62 H -0.8336 0.8519 -0.2371 0.188 Uiso 1 1 calc R . .
C63 C -0.9357(13) 0.9470(10) -0.1556(10) 0.104(6) Uiso 1 1 d GD . .
C64 C -0.9113(15) 1.0393(11) -0.0745(11) 0.179(11) Uiso 1 1 d GD . .
H64 H -0.9925 1.0612 -0.0567 0.215 Uiso 1 1 calc R . .
C65 C -0.7681(18) 1.0996(10) -0.0193(10) 0.157(9) Uiso 1 1 d GD . .
C66 C -0.6492(14) 1.0676(12) -0.0452(12) 0.137(8) Uiso 1 1 d GD . .
H66 H -0.5513 1.1087 -0.0075 0.165 Uiso 1 1 calc R . .
C67 C -0.561(3) 0.941(3) -0.169(3) 0.48(4) Uiso 1 1 d D . .
H67A H -0.4912 0.9292 -0.1205 0.721 Uiso 1 1 calc R . .
H67B H -0.5078 0.9937 -0.1855 0.721 Uiso 1 1 calc R . .
H67C H -0.6064 0.8786 -0.2310 0.721 Uiso 1 1 calc R . .
C68 C -1.078(3) 0.880(2) -0.218(2) 0.249(17) Uiso 1 1 d D . .
H68A H -1.1429 0.8760 -0.1762 0.374 Uiso 1 1 calc R . .
H68B H -1.0690 0.8127 -0.2560 0.374 Uiso 1 1 calc R . .
H68C H -1.1203 0.9062 -0.2658 0.374 Uiso 1 1 calc R . .
C69 C -0.714(4) 1.194(2) 0.069(2) 0.34(3) Uiso 1 1 d D . .
H69A H -0.6833 1.1816 0.1292 0.513 Uiso 1 1 calc R . .
H69B H -0.7923 1.2280 0.0753 0.513 Uiso 1 1 calc R . .
H69C H -0.6294 1.2379 0.0639 0.513 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 1.809(15) . ?
Se1 C33 1.938(16) . ?
Se2 C5 1.834(15) . ?
Se2 C7 1.951(18) . ?
Se3 C13 1.78(2) . ?
Se3 C11 1.941(14) . ?
Se4 C16 1.86(2) . ?
Se4 C18 1.955(16) . ?
Se5 C24 1.811(15) . ?
Se5 C22 1.972(13) . ?
Se6 C27 1.822(16) . ?
Se6 C29 1.921(13) . ?
C2 C3 1.221(17) . ?
C3 C4 1.336(18) . ?
C4 C5 1.210(18) . ?
C7 C8 1.37(3) . ?
C8 C9 1.56(3) . ?
C9 C10 1.40(3) . ?
C10 C11 1.45(2) . ?
C13 C14 1.18(2) . ?
C14 C15 1.41(3) . ?
C15 C16 1.19(2) . ?
C18 C19 1.43(2) . ?
C19 C20 1.555(19) . ?
C20 C21 1.508(18) . ?
C21 C22 1.537(17) . ?
C24 C25 1.184(18) . ?
C25 C26 1.41(2) . ?
C26 C27 1.205(19) . ?
C29 C30 1.510(17) . ?
C30 C31 1.53(2) . ?
C31 C32 1.507(18) . ?
C32 C33 1.55(2) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 C67 1.45(3) . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C63 C68 1.43(2) . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C65 C69 1.44(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21155334
