#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/09/4020940.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_4020940
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 S6'
_chemical_formula_weight         639.00
_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                114.0180(10)
_cell_angle_beta                 102.7920(10)
_cell_angle_gamma                102.0770(10)
_cell_formula_units_Z            2
_cell_length_a                   9.67030(10)
_cell_length_b                   14.35310(10)
_cell_length_c                   14.6377(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1704.47(3)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.245
_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               4020940
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
S1 S 0.96731(9) 0.67478(7) 0.23130(7) 0.0539(2) Uani 1 1 d . . .
S2 S 0.28891(11) 0.22014(8) -0.04646(7) 0.0639(3) Uani 1 1 d . . .
S3 S 0.75866(12) 0.02270(9) 0.31643(8) 0.0718(3) Uani 1 1 d . . .
S4 S 0.59558(10) 0.25941(7) 0.79402(7) 0.0524(2) Uani 1 1 d . . .
S5 S 1.21286(10) 0.76856(8) 0.96859(8) 0.0600(3) Uani 1 1 d . . .
S6 S 0.82389(9) 1.02254(7) 0.72386(7) 0.0494(2) Uani 1 1 d . . .
C2 C 0.8047(4) 0.5712(3) 0.1635(2) 0.0445(7) Uani 1 1 d . . .
C3 C 0.6909(4) 0.4932(3) 0.1130(2) 0.0426(7) Uani 1 1 d . . .
C4 C 0.5612(4) 0.4052(3) 0.0597(2) 0.0434(7) Uani 1 1 d . . .
C5 C 0.4465(4) 0.3280(3) 0.0160(2) 0.0458(8) Uani 1 1 d . . .
C7 C 0.2873(4) 0.1748(4) 0.0505(4) 0.0779(13) Uani 1 1 d . . .
H7A H 0.2643 0.2271 0.1092 0.094 Uiso 1 1 calc R . .
H7B H 0.2057 0.1041 0.0173 0.094 Uiso 1 1 calc R . .
C8 C 0.4331(5) 0.1625(5) 0.0961(5) 0.145(3) Uani 1 1 d . . .
H8A H 0.4803 0.1439 0.0405 0.174 Uiso 1 1 calc R . .
H8B H 0.5000 0.2344 0.1554 0.174 Uiso 1 1 calc R . .
C9 C 0.4332(4) 0.0879(3) 0.1339(3) 0.0580(9) Uani 1 1 d . . .
H9A H 0.3919 0.0146 0.0717 0.070 Uiso 1 1 calc R . .
H9B H 0.3627 0.0928 0.1742 0.070 Uiso 1 1 calc R . .
C10 C 0.5834(4) 0.0981(3) 0.2050(3) 0.0641(10) Uani 1 1 d . . .
H10A H 0.6613 0.1109 0.1735 0.077 Uiso 1 1 calc R . .
H10B H 0.6128 0.1620 0.2756 0.077 Uiso 1 1 calc R . .
C11 C 0.5806(5) 0.0013(3) 0.2199(3) 0.0782(13) Uani 1 1 d . . .
H11A H 0.5617 -0.0614 0.1505 0.094 Uiso 1 1 calc R . .
H11B H 0.4967 -0.0160 0.2452 0.094 Uiso 1 1 calc R . .
C13 C 0.7206(4) 0.0767(3) 0.4286(3) 0.0505(8) Uani 1 1 d . . .
C14 C 0.6935(3) 0.1144(2) 0.5099(3) 0.0452(8) Uani 1 1 d . . .
C15 C 0.6610(3) 0.1601(2) 0.6005(3) 0.0441(7) Uani 1 1 d . . .
C16 C 0.6318(3) 0.2016(3) 0.6808(3) 0.0460(8) Uani 1 1 d . . .
C18 C 0.5569(4) 0.3751(3) 0.7870(3) 0.0560(9) Uani 1 1 d . . .
H18A H 0.4671 0.3482 0.7233 0.067 Uiso 1 1 calc R . .
H18B H 0.5314 0.4158 0.8502 0.067 Uiso 1 1 calc R . .
C19 C 0.6847(4) 0.4531(3) 0.7817(2) 0.0483(8) Uani 1 1 d . . .
H19A H 0.7192 0.4111 0.7241 0.058 Uiso 1 1 calc R . .
H19B H 0.6451 0.5034 0.7624 0.058 Uiso 1 1 calc R . .
C20 C 0.8191(3) 0.5192(3) 0.8840(2) 0.0445(7) Uani 1 1 d . . .
H20A H 0.8634 0.4699 0.9017 0.053 Uiso 1 1 calc R . .
H20B H 0.7852 0.5594 0.9428 0.053 Uiso 1 1 calc R . .
C21 C 0.9390(4) 0.5993(3) 0.8746(2) 0.0452(7) Uani 1 1 d . . .
H21A H 0.9828 0.5584 0.8229 0.054 Uiso 1 1 calc R . .
H21B H 0.8908 0.6410 0.8464 0.054 Uiso 1 1 calc R . .
C22 C 1.0643(4) 0.6775(3) 0.9797(3) 0.0528(8) Uani 1 1 d . . .
H22A H 1.1085 0.6355 1.0098 0.063 Uiso 1 1 calc R . .
H22B H 1.0210 0.7209 1.0301 0.063 Uiso 1 1 calc R . .
C24 C 1.1166(4) 0.8325(3) 0.9197(2) 0.0477(8) Uani 1 1 d . . .
C25 C 1.0543(3) 0.8795(3) 0.8819(2) 0.0433(7) Uani 1 1 d . . .
C26 C 0.9807(3) 0.9272(3) 0.8335(2) 0.0435(7) Uani 1 1 d . . .
C27 C 0.9154(3) 0.9684(3) 0.7891(2) 0.0433(7) Uani 1 1 d . . .
C29 C 0.6828(3) 0.8998(3) 0.6091(3) 0.0507(8) Uani 1 1 d . . .
H29A H 0.6142 0.8641 0.6353 0.061 Uiso 1 1 calc R . .
H29B H 0.6220 0.9216 0.5627 0.061 Uiso 1 1 calc R . .
C30 C 0.7425(4) 0.8173(3) 0.5420(3) 0.0482(8) Uani 1 1 d . . .
H30A H 0.6589 0.7475 0.4969 0.058 Uiso 1 1 calc R . .
H30B H 0.8192 0.8061 0.5899 0.058 Uiso 1 1 calc R . .
C31 C 0.8121(3) 0.8481(3) 0.4705(3) 0.0454(7) Uani 1 1 d . . .
H31A H 0.8981 0.9167 0.5151 0.054 Uiso 1 1 calc R . .
H31B H 0.7366 0.8606 0.4230 0.054 Uiso 1 1 calc R . .
C32 C 0.8668(3) 0.7604(3) 0.4030(2) 0.0425(7) Uani 1 1 d . . .
H32A H 0.9558 0.7580 0.4497 0.051 Uiso 1 1 calc R . .
H32B H 0.7866 0.6891 0.3694 0.051 Uiso 1 1 calc R . .
C33 C 0.9083(4) 0.7801(3) 0.3170(3) 0.0495(8) Uani 1 1 d . . .
H33A H 0.9908 0.8503 0.3511 0.059 Uiso 1 1 calc R . .
H33B H 0.8203 0.7857 0.2725 0.059 Uiso 1 1 calc R . .
C50 C 0.9921(5) 0.3500(4) 0.3854(3) 0.0847(13) Uani 1 1 d . . .
H50A H 0.9663 0.2713 0.3462 0.127 Uiso 1 1 calc R . .
H50B H 1.0648 0.3780 0.4567 0.127 Uiso 1 1 calc R . .
H50C H 1.0363 0.3832 0.3472 0.127 Uiso 1 1 calc R . .
C51 C 0.8521(4) 0.3771(3) 0.3950(3) 0.0598(9) Uani 1 1 d . . .
C52 C 0.7842(5) 0.4178(3) 0.3343(3) 0.0693(11) Uani 1 1 d . . .
H52 H 0.8287 0.4310 0.2871 0.083 Uiso 1 1 calc R . .
C53 C 0.6540(5) 0.4399(4) 0.3397(4) 0.0867(14) Uani 1 1 d . . .
H53 H 0.6106 0.4696 0.2981 0.104 Uiso 1 1 calc R . .
C54 C 0.5867(6) 0.4186(5) 0.4064(4) 0.1065(18) Uani 1 1 d . . .
H54 H 0.4945 0.4309 0.4088 0.128 Uiso 1 1 calc R . .
C55 C 0.6553(6) 0.3789(4) 0.4704(4) 0.0950(16) Uani 1 1 d . . .
H55 H 0.6111 0.3655 0.5177 0.114 Uiso 1 1 calc R . .
C56 C 0.7859(6) 0.3597(3) 0.4643(3) 0.0752(12) Uani 1 1 d . . .
H56 H 0.8330 0.3338 0.5086 0.090 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
S1 C2 1.673(4) . ?
S1 C33 1.822(3) . ?
S2 C5 1.673(4) . ?
S2 C7 1.789(4) . ?
S3 C13 1.668(4) . ?
S3 C11 1.845(4) . ?
S4 C16 1.678(4) . ?
S4 C18 1.813(4) . ?
S5 C24 1.679(3) . ?
S5 C22 1.814(4) . ?
S6 C27 1.679(3) . ?
S6 C29 1.832(3) . ?
C2 C3 1.209(4) . ?
C3 C4 1.370(5) . ?
C4 C5 1.209(4) . ?
C7 C8 1.499(6) . ?
C8 C9 1.392(5) . ?
C9 C10 1.527(5) . ?
C10 C11 1.486(5) . ?
C13 C14 1.204(4) . ?
C14 C15 1.360(5) . ?
C15 C16 1.210(4) . ?
C18 C19 1.524(5) . ?
C19 C20 1.516(4) . ?
C20 C21 1.524(4) . ?
C21 C22 1.514(4) . ?
C24 C25 1.205(4) . ?
C25 C26 1.360(4) . ?
C26 C27 1.207(4) . ?
C29 C30 1.514(4) . ?
C30 C31 1.518(4) . ?
C31 C32 1.530(4) . ?
C32 C33 1.513(4) . ?
C50 C51 1.504(5) . ?
C51 C52 1.372(5) . ?
C51 C56 1.389(5) . ?
C52 C53 1.372(6) . ?
C53 C54 1.382(7) . ?
C54 C55 1.400(7) . ?
C55 C56 1.363(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21155339
