#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/09/4020950.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_4020950
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            'C33 H35 N O2 Se6'
_chemical_formula_weight         951.38
_chemical_name_common            10(5)theta_nitrobenzene
_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                113.2860(10)
_cell_angle_beta                 103.9890(10)
_cell_angle_gamma                102.9570(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9951(3)
_cell_length_b                   14.4483(4)
_cell_length_c                   14.5120(4)
_cell_measurement_temperature    200(2)
_cell_volume                     1743.54(9)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.812
_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               4020950
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 0.82375(6) 1.04582(4) 0.73996(4) 0.03448(15) Uani 1 1 d . . .
Se2 Se 1.23935(6) 0.77468(5) 0.97240(5) 0.04240(16) Uani 1 1 d . . .
Se3 Se 0.57613(6) 0.26309(4) 0.79410(4) 0.03664(15) Uani 1 1 d . . .
Se4 Se 0.78579(6) 0.04927(5) 0.31592(5) 0.03944(16) Uani 1 1 d . . .
Se5 Se 0.28741(6) 0.20210(4) -0.04975(4) 0.03425(15) Uani 1 1 d . . .
Se6 Se 0.97115(6) 0.68868(4) 0.23923(5) 0.03808(15) Uani 1 1 d . . .
C2 C 0.9290(5) 0.9855(4) 0.8042(4) 0.0319(12) Uani 1 1 d . . .
C3 C 0.9990(5) 0.9436(4) 0.8451(4) 0.0316(12) Uani 1 1 d . . .
C4 C 1.0762(5) 0.8942(4) 0.8878(4) 0.0301(12) Uani 1 1 d . . .
C5 C 1.1402(5) 0.8471(4) 0.9224(4) 0.0336(13) Uani 1 1 d . . .
C7 C 1.0749(6) 0.6833(4) 0.9841(5) 0.0422(14) Uani 1 1 d . . .
H7A H 1.1137 0.6462 1.0230 0.051 Uiso 1 1 calc R . .
H7B H 1.0308 0.7297 1.0280 0.051 Uiso 1 1 calc R . .
C8 C 0.9556(5) 0.5996(4) 0.8771(4) 0.0317(12) Uani 1 1 d . . .
H8A H 0.9988 0.5517 0.8339 0.038 Uiso 1 1 calc R . .
H8B H 0.9183 0.6364 0.8373 0.038 Uiso 1 1 calc R . .
C9 C 0.8251(5) 0.5303(4) 0.8880(4) 0.0329(13) Uani 1 1 d . . .
H9A H 0.8574 0.4831 0.9154 0.039 Uiso 1 1 calc R . .
H9B H 0.7914 0.5778 0.9406 0.039 Uiso 1 1 calc R . .
C10 C 0.6977(5) 0.4613(4) 0.7792(4) 0.0355(13) Uani 1 1 d . . .
H10A H 0.7324 0.4133 0.7279 0.043 Uiso 1 1 calc R . .
H10B H 0.6698 0.5094 0.7512 0.043 Uiso 1 1 calc R . .
C11 C 0.5608(6) 0.3923(4) 0.7824(5) 0.0452(15) Uani 1 1 d . . .
H11A H 0.4759 0.3688 0.7160 0.054 Uiso 1 1 calc R . .
H11B H 0.5393 0.4378 0.8446 0.054 Uiso 1 1 calc R . .
C13 C 0.6223(5) 0.2025(4) 0.6755(4) 0.0308(12) Uani 1 1 d . . .
C14 C 0.6565(5) 0.1665(4) 0.5982(4) 0.0292(12) Uani 1 1 d . . .
C15 C 0.6948(5) 0.1266(4) 0.5075(4) 0.0317(12) Uani 1 1 d . . .
C16 C 0.7281(5) 0.0952(4) 0.4314(4) 0.0317(12) Uani 1 1 d . . .
C18 C 0.6083(6) 0.0289(4) 0.2066(4) 0.0396(14) Uani 1 1 d . . .
H18A H 0.6150 -0.0067 0.1348 0.047 Uiso 1 1 calc R . .
H18B H 0.5219 -0.0201 0.2070 0.047 Uiso 1 1 calc R . .
C19 C 0.5827(5) 0.1334(4) 0.2224(4) 0.0303(12) Uani 1 1 d . . .
H19A H 0.5777 0.1697 0.2947 0.036 Uiso 1 1 calc R . .
H19B H 0.6683 0.1819 0.2206 0.036 Uiso 1 1 calc R . .
C20 C 0.4421(5) 0.1165(4) 0.1376(4) 0.0328(12) Uani 1 1 d . . .
H20A H 0.4542 0.0929 0.0671 0.039 Uiso 1 1 calc R . .
H20B H 0.3588 0.0584 0.1301 0.039 Uiso 1 1 calc R . .
C21 C 0.4052(6) 0.2178(4) 0.1659(4) 0.0356(13) Uani 1 1 d . . .
H21A H 0.3918 0.2401 0.2360 0.043 Uiso 1 1 calc R . .
H21B H 0.4905 0.2760 0.1758 0.043 Uiso 1 1 calc R . .
C22 C 0.2691(6) 0.2078(4) 0.0842(4) 0.0372(13) Uani 1 1 d . . .
H22A H 0.2396 0.2700 0.1190 0.045 Uiso 1 1 calc R . .
H22B H 0.1880 0.1416 0.0647 0.045 Uiso 1 1 calc R . .
C24 C 0.4502(6) 0.3244(4) 0.0118(4) 0.0337(13) Uani 1 1 d . . .
C25 C 0.5612(6) 0.4042(4) 0.0578(4) 0.0319(12) Uani 1 1 d . . .
C26 C 0.6867(6) 0.4940(4) 0.1124(4) 0.0349(13) Uani 1 1 d . . .
C27 C 0.7981(6) 0.5742(4) 0.1654(4) 0.0353(13) Uani 1 1 d . . .
C29 C 0.9016(6) 0.7961(4) 0.3270(4) 0.0387(14) Uani 1 1 d . . .
H29A H 0.9810 0.8680 0.3638 0.046 Uiso 1 1 calc R . .
H29B H 0.8158 0.7988 0.2783 0.046 Uiso 1 1 calc R . .
C30 C 0.8574(6) 0.7749(4) 0.4106(4) 0.0334(13) Uani 1 1 d . . .
H30A H 0.9422 0.7714 0.4594 0.040 Uiso 1 1 calc R . .
H30B H 0.7760 0.7041 0.3745 0.040 Uiso 1 1 calc R . .
C31 C 0.8071(6) 0.8632(4) 0.4775(4) 0.0348(13) Uani 1 1 d . . .
H31A H 0.8927 0.9319 0.5224 0.042 Uiso 1 1 calc R . .
H31B H 0.7326 0.8745 0.4283 0.042 Uiso 1 1 calc R . .
C32 C 0.7410(6) 0.8328(4) 0.5499(4) 0.0369(13) Uani 1 1 d . . .
H32A H 0.6611 0.7611 0.5047 0.044 Uiso 1 1 calc R . .
H32B H 0.8183 0.8260 0.6015 0.044 Uiso 1 1 calc R . .
C33 C 0.6789(6) 0.9116(4) 0.6131(4) 0.0388(14) Uani 1 1 d . . .
H33A H 0.6111 0.8742 0.6374 0.047 Uiso 1 1 calc R . .
H33B H 0.6194 0.9312 0.5635 0.047 Uiso 1 1 calc R . .
N1 N 0.6026(6) 0.4221(4) 0.4540(5) 0.0560(15) Uani 1 1 d . . .
O1 O 0.5421(6) 0.3349(4) 0.4494(4) 0.0804(16) Uani 1 1 d . . .
O2 O 0.5418(5) 0.4614(4) 0.4040(4) 0.0765(15) Uani 1 1 d . . .
C51 C 0.7541(3) 0.4803(3) 0.5256(3) 0.0409(14) Uani 1 1 d G . .
C52 C 0.8132(5) 0.5910(3) 0.5638(3) 0.0523(17) Uani 1 1 d G . .
H52 H 0.7521 0.6277 0.5454 0.063 Uiso 1 1 calc R . .
C53 C 0.9616(5) 0.6481(2) 0.6289(3) 0.0642(19) Uani 1 1 d G . .
H53 H 1.0020 0.7238 0.6550 0.077 Uiso 1 1 calc R . .
C54 C 1.0510(4) 0.5945(4) 0.6558(3) 0.0637(19) Uani 1 1 d G . .
H54 H 1.1525 0.6335 0.7003 0.076 Uiso 1 1 calc R . .
C55 C 0.9919(5) 0.4837(4) 0.6176(3) 0.0604(18) Uani 1 1 d G . .
H55 H 1.0530 0.4471 0.6360 0.073 Uiso 1 1 calc R . .
C56 C 0.8435(5) 0.4266(2) 0.5525(3) 0.0518(17) Uani 1 1 d G . .
H56 H 0.8031 0.3510 0.5264 0.062 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 1.821(5) . ?
Se1 C33 1.968(5) . ?
Se2 C5 1.822(5) . ?
Se2 C7 1.953(5) . ?
Se3 C13 1.821(5) . ?
Se3 C11 1.976(5) . ?
Se4 C16 1.827(5) . ?
Se4 C18 1.946(5) . ?
Se5 C24 1.824(5) . ?
Se5 C22 1.967(5) . ?
Se6 C27 1.816(6) . ?
Se6 C29 1.965(5) . ?
C2 C3 1.217(7) . ?
C3 C4 1.363(7) . ?
C4 C5 1.198(7) . ?
C7 C8 1.507(7) . ?
C8 C9 1.539(6) . ?
C9 C10 1.523(7) . ?
C10 C11 1.525(7) . ?
C13 C14 1.204(7) . ?
C14 C15 1.398(7) . ?
C15 C16 1.178(7) . ?
C18 C19 1.525(7) . ?
C19 C20 1.525(7) . ?
C20 C21 1.511(7) . ?
C21 C22 1.509(7) . ?
C24 C25 1.211(7) . ?
C25 C26 1.364(7) . ?
C26 C27 1.215(7) . ?
C29 C30 1.501(7) . ?
C30 C31 1.539(7) . ?
C31 C32 1.517(7) . ?
C32 C33 1.513(7) . ?
N1 O2 1.220(6) . ?
N1 O1 1.236(6) . ?
N1 C51 1.434(6) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21155336
