#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/09/4020953.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_4020953
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 H37 Br O Se6'
_chemical_formula_weight         1015.31
_chemical_name_common            10(5)lambda_brom-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                111.4060(10)
_cell_angle_beta                 105.5460(10)
_cell_angle_gamma                98.7280(10)
_cell_formula_units_Z            2
_cell_length_a                   10.03110(10)
_cell_length_b                   14.38470(10)
_cell_length_c                   14.4305(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1793.93(3)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.880
_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               4020953
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 0.16463(9) 0.26312(6) -0.05200(6) 0.0390(2) Uani 1 1 d . . .
Se2 Se -0.23925(8) 0.03345(7) 0.21155(7) 0.0436(2) Uani 1 1 d . . .
Se3 Se 0.39669(8) 0.18531(6) 0.72760(6) 0.0317(2) Uani 1 1 d . . .
Se4 Se 0.25619(10) 0.69589(6) 0.96284(8) 0.0457(2) Uani 1 1 d . . .
Se5 Se 0.70071(9) 1.04704(6) 0.79501(6) 0.0402(2) Uani 1 1 d . . .
Se6 Se 0.02333(9) 0.76881(7) 0.33012(7) 0.0424(2) Uani 1 1 d . . .
C2 C 0.0605(8) 0.2026(6) 0.0087(6) 0.0343(18) Uani 1 1 d . . .
C3 C -0.0082(8) 0.1622(6) 0.0458(6) 0.0319(17) Uani 1 1 d . . .
C4 C -0.0823(8) 0.1187(6) 0.0939(6) 0.0356(18) Uani 1 1 d . . .
C5 C -0.1435(8) 0.0837(6) 0.1406(6) 0.0379(19) Uani 1 1 d . . .
C7 C -0.0744(8) 0.0191(6) 0.3095(7) 0.041(2) Uani 1 1 d . . .
H7A H -0.1103 -0.0165 0.3489 0.049 Uiso 1 1 calc R . .
H7B H -0.0265 -0.0258 0.2675 0.049 Uiso 1 1 calc R . .
C8 C 0.0345(8) 0.1197(6) 0.3879(6) 0.0316(17) Uani 1 1 d . . .
H8A H -0.0124 0.1641 0.4315 0.038 Uiso 1 1 calc R . .
H8B H 0.0695 0.1562 0.3489 0.038 Uiso 1 1 calc R . .
C9 C 0.1629(7) 0.1054(6) 0.4614(6) 0.0322(17) Uani 1 1 d . . .
H9A H 0.1307 0.0794 0.5087 0.039 Uiso 1 1 calc R . .
H9B H 0.2010 0.0528 0.4181 0.039 Uiso 1 1 calc R . .
C10 C 0.2820(8) 0.2067(6) 0.5283(6) 0.0356(18) Uani 1 1 d . . .
H10A H 0.3098 0.2337 0.4801 0.043 Uiso 1 1 calc R . .
H10B H 0.2432 0.2581 0.5725 0.043 Uiso 1 1 calc R . .
C11 C 0.4161(8) 0.1985(6) 0.6008(6) 0.0328(17) Uani 1 1 d . . .
H11A H 0.4960 0.2610 0.6239 0.039 Uiso 1 1 calc R . .
H11B H 0.4432 0.1374 0.5593 0.039 Uiso 1 1 calc R . .
C13 C 0.3675(8) 0.3121(6) 0.7913(6) 0.0314(17) Uani 1 1 d . . .
C14 C 0.3494(7) 0.3955(6) 0.8331(6) 0.0337(18) Uani 1 1 d . . .
C15 C 0.3297(8) 0.4925(6) 0.8795(6) 0.0321(17) Uani 1 1 d . . .
C16 C 0.3086(9) 0.5761(7) 0.9154(6) 0.0395(19) Uani 1 1 d . . .
C18 C 0.4273(9) 0.7948(6) 0.9770(7) 0.045(2) Uani 1 1 d . . .
H18A H 0.4163 0.8658 1.0070 0.054 Uiso 1 1 calc R . .
H18B H 0.5126 0.7921 1.0286 0.054 Uiso 1 1 calc R . .
C19 C 0.4553(9) 0.7768(6) 0.8771(6) 0.0399(19) Uani 1 1 d . . .
H19A H 0.3669 0.7718 0.8223 0.048 Uiso 1 1 calc R . .
H19B H 0.4792 0.7098 0.8513 0.048 Uiso 1 1 calc R . .
C20 C 0.5793(9) 0.8641(6) 0.8922(7) 0.043(2) Uani 1 1 d . . .
H20A H 0.5507 0.9296 0.9092 0.051 Uiso 1 1 calc R . .
H20B H 0.6646 0.8750 0.9528 0.051 Uiso 1 1 calc R . .
C21 C 0.6189(10) 0.8384(7) 0.7927(7) 0.048(2) Uani 1 1 d . . .
H21A H 0.6451 0.7720 0.7755 0.057 Uiso 1 1 calc R . .
H21B H 0.5329 0.8277 0.7327 0.057 Uiso 1 1 calc R . .
C22 C 0.7402(9) 0.9191(6) 0.8013(7) 0.040(2) Uani 1 1 d . . .
H22A H 0.7766 0.8864 0.7435 0.049 Uiso 1 1 calc R . .
H22B H 0.8190 0.9393 0.8694 0.049 Uiso 1 1 calc R . .
C24 C 0.5410(8) 0.9838(6) 0.6749(6) 0.0358(18) Uani 1 1 d . . .
C25 C 0.4311(8) 0.9411(6) 0.5974(6) 0.0328(17) Uani 1 1 d . . .
C26 C 0.3068(9) 0.8896(6) 0.5116(6) 0.0341(18) Uani 1 1 d . . .
C27 C 0.1949(8) 0.8414(6) 0.4370(6) 0.0319(17) Uani 1 1 d . . .
C29 C 0.0790(9) 0.6449(6) 0.2575(7) 0.045(2) Uani 1 1 d . . .
H29A H 0.1204 0.6178 0.3094 0.054 Uiso 1 1 calc R . .
H29B H -0.0082 0.5905 0.2018 0.054 Uiso 1 1 calc R . .
C30 C 0.1876(8) 0.6656(6) 0.2069(7) 0.0400(19) Uani 1 1 d . . .
H30A H 0.2607 0.7327 0.2563 0.048 Uiso 1 1 calc R . .
H30B H 0.1377 0.6721 0.1413 0.048 Uiso 1 1 calc R . .
C31 C 0.2648(8) 0.5790(6) 0.1788(7) 0.042(2) Uani 1 1 d . . .
H31A H 0.3441 0.6031 0.1572 0.050 Uiso 1 1 calc R . .
H31B H 0.3087 0.5700 0.2440 0.050 Uiso 1 1 calc R . .
C32 C 0.1713(8) 0.4736(6) 0.0918(6) 0.0350(18) Uani 1 1 d . . .
H32A H 0.1237 0.4810 0.0262 0.042 Uiso 1 1 calc R . .
H32B H 0.0955 0.4454 0.1141 0.042 Uiso 1 1 calc R . .
C33 C 0.2642(8) 0.3995(6) 0.0697(6) 0.0346(18) Uani 1 1 d . . .
H33A H 0.3035 0.3881 0.1341 0.042 Uiso 1 1 calc R . .
H33B H 0.3468 0.4333 0.0570 0.042 Uiso 1 1 calc R . .
C50 C 0.1358(12) 0.3863(7) 0.3113(8) 0.067(3) Uani 1 1 d . . .
H50A H 0.1764 0.3846 0.3803 0.100 Uiso 1 1 calc R . .
H50B H 0.2136 0.4164 0.2929 0.100 Uiso 1 1 calc R . .
H50C H 0.0851 0.3154 0.2567 0.100 Uiso 1 1 calc R . .
O50 O 0.0301(8) 0.4524(5) 0.3176(6) 0.072(2) Uani 1 1 d . . .
C51 C -0.0773(11) 0.4284(7) 0.3539(7) 0.055(2) Uani 1 1 d . . .
C52 C -0.1665(12) 0.4918(8) 0.3628(8) 0.065(3) Uani 1 1 d . . .
H52 H -0.1495 0.5484 0.3444 0.078 Uiso 1 1 calc R . .
C53 C -0.2812(12) 0.4768(8) 0.3978(8) 0.066(3) Uani 1 1 d . . .
H53 H -0.3453 0.5192 0.4001 0.079 Uiso 1 1 calc R . .
C54 C -0.2971(11) 0.3941(7) 0.4301(8) 0.060(3) Uani 1 1 d . . .
C55 C -0.2078(13) 0.3309(8) 0.4202(8) 0.069(3) Uani 1 1 d . . .
H55 H -0.2211 0.2751 0.4402 0.083 Uiso 1 1 calc R . .
C56 C -0.0974(11) 0.3473(7) 0.3811(7) 0.057(3) Uani 1 1 d . . .
H56 H -0.0368 0.3024 0.3735 0.068 Uiso 1 1 calc R . .
Br1 Br -0.44215(15) 0.37181(10) 0.48540(11) 0.0865(4) Uani 1 1 d . . .
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 1.840(8) . ?
Se1 C33 1.970(7) . ?
Se2 C5 1.830(9) . ?
Se2 C7 1.960(8) . ?
Se3 C13 1.828(8) . ?
Se3 C11 1.964(7) . ?
Se4 C16 1.822(8) . ?
Se4 C18 1.968(8) . ?
Se5 C24 1.821(8) . ?
Se5 C22 1.969(8) . ?
Se6 C27 1.813(8) . ?
Se6 C29 1.959(8) . ?
C2 C3 1.184(10) . ?
C3 C4 1.370(11) . ?
C4 C5 1.209(11) . ?
C7 C8 1.494(10) . ?
C8 C9 1.527(10) . ?
C9 C10 1.519(10) . ?
C10 C11 1.518(10) . ?
C13 C14 1.196(10) . ?
C14 C15 1.381(11) . ?
C15 C16 1.201(11) . ?
C18 C19 1.480(11) . ?
C19 C20 1.534(11) . ?
C20 C21 1.523(11) . ?
C21 C22 1.492(12) . ?
C24 C25 1.215(10) . ?
C25 C26 1.364(11) . ?
C26 C27 1.213(10) . ?
C29 C30 1.516(11) . ?
C30 C31 1.552(11) . ?
C31 C32 1.517(11) . ?
C32 C33 1.524(10) . ?
C50 O50 1.527(12) . ?
O50 C51 1.371(11) . ?
C51 C56 1.363(12) . ?
C51 C52 1.369(14) . ?
C52 C53 1.393(14) . ?
C53 C54 1.429(14) . ?
C54 C55 1.368(15) . ?
C54 Br1 1.877(10) . ?
C55 C56 1.399(14) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21155344
