#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/26/4062643.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_4062643
loop_
_publ_author_name
'Pla-Quintana, Anna'
'Roglans, Anna'
'Torrent, Anna'
'Moreno-Mañas, Marcial'
'Benet-Buchholz, Jordi'
_publ_section_title
;
Synthesis of Nitrogen-Containing 15-Membered Triacetylenic Macrocycles.
 Stable Complex with Palladium(0)
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034384o
_journal_year                    2004
_chemical_formula_sum            'C33 H33 N3 O6 S3'
_chemical_formula_weight         663.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.5920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.4132(9)
_cell_length_b                   6.1253(2)
_cell_length_c                   24.7974(9)
_cell_measurement_temperature    153(2)
_cell_volume                     3207.4(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.375
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062643
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.054136(16) 0.12343(5) 0.801650(15) 0.02184(8) Uani 1 1 d . . .
O1 O 0.07950(5) 0.02245(18) 0.85930(4) 0.0283(2) Uani 1 1 d . . .
N1 N -0.01538(5) 0.01058(18) 0.76350(5) 0.0196(2) Uani 1 1 d . . .
C1 C -0.05390(7) 0.0949(2) 0.70243(6) 0.0213(3) Uani 1 1 d . . .
H1A H -0.0964(8) 0.077(3) 0.6943(8) 0.023(4) Uiso 1 1 d . . .
H1B H -0.0484(8) 0.249(3) 0.7039(8) 0.022(4) Uiso 1 1 d . . .
S2 S -0.090698(15) -0.34664(6) 0.473546(14) 0.02086(8) Uani 1 1 d . . .
N2 N -0.04320(5) -0.38200(18) 0.54336(5) 0.0170(2) Uani 1 1 d . . .
C2 C -0.03930(6) -0.0107(2) 0.65659(6) 0.0207(3) Uani 1 1 d . . .
O2 O 0.04431(6) 0.35408(17) 0.79664(5) 0.0327(3) Uani 1 1 d . . .
S3 S -0.274039(18) -0.76629(7) 0.636853(16) 0.02716(9) Uani 1 1 d . . .
N3 N -0.21365(6) -0.6012(2) 0.65321(5) 0.0227(2) Uani 1 1 d . . .
O3 O -0.06486(5) -0.1727(2) 0.45299(5) 0.0364(3) Uani 1 1 d . . .
C3 C -0.02601(6) -0.1026(2) 0.62141(6) 0.0205(3) Uani 1 1 d . . .
O4 O -0.09990(5) -0.5567(2) 0.44578(5) 0.0354(3) Uani 1 1 d . . .
C4 C -0.00379(7) -0.2039(2) 0.58019(6) 0.0221(3) Uani 1 1 d . . .
H4A H -0.0012(8) -0.093(3) 0.5536(8) 0.022(4) Uiso 1 1 d . . .
H4B H 0.0381(9) -0.272(3) 0.6036(8) 0.026(4) Uiso 1 1 d . . .
O5 O -0.28079(6) -0.8846(2) 0.58494(6) 0.0417(3) Uani 1 1 d . . .
C5 C -0.05248(7) -0.5731(2) 0.57407(7) 0.0229(3) Uani 1 1 d . . .
H5A H -0.0149(10) -0.592(3) 0.6096(9) 0.035(5) Uiso 1 1 d . . .
H5B H -0.0586(8) -0.700(3) 0.5487(8) 0.029(5) Uiso 1 1 d . . .
O6 O -0.26270(6) -0.8808(2) 0.69068(5) 0.0352(3) Uani 1 1 d . . .
C6 C -0.10747(6) -0.5517(2) 0.58791(6) 0.0214(3) Uani 1 1 d . . .
C7 C -0.15319(6) -0.5236(2) 0.59602(6) 0.0213(3) Uani 1 1 d . . .
C8 C -0.21160(7) -0.4813(3) 0.60222(7) 0.0264(3) Uani 1 1 d . . .
H8A H -0.2472(10) -0.524(3) 0.5631(10) 0.040(5) Uiso 1 1 d . . .
H8B H -0.2159(9) -0.330(3) 0.6053(9) 0.032(5) Uiso 1 1 d . . .
C9 C -0.19740(7) -0.4676(3) 0.70750(7) 0.0295(3) Uani 1 1 d . . .
H9A H -0.2276(9) -0.343(3) 0.6957(8) 0.032(5) Uiso 1 1 d . . .
H9B H -0.2031(10) -0.562(3) 0.7367(10) 0.044(6) Uiso 1 1 d . . .
C10 C -0.13285(7) -0.3845(3) 0.72976(7) 0.0271(3) Uani 1 1 d . . .
C11 C -0.08076(7) -0.3113(2) 0.74823(6) 0.0245(3) Uani 1 1 d . . .
C12 C -0.01634(7) -0.2301(2) 0.76868(7) 0.0224(3) Uani 1 1 d . . .
H12A H 0.0016(9) -0.299(3) 0.7442(9) 0.031(5) Uiso 1 1 d . . .
H12B H 0.0083(9) -0.267(3) 0.8099(8) 0.028(5) Uiso 1 1 d . . .
C13 C 0.10255(6) 0.0571(2) 0.76607(6) 0.0229(3) Uani 1 1 d . . .
C14 C 0.10960(7) 0.2074(3) 0.72747(7) 0.0288(3) Uani 1 1 d . . .
H14A H 0.0892(8) 0.344(3) 0.7226(8) 0.026(4) Uiso 1 1 d . . .
C15 C 0.14420(8) 0.1512(3) 0.69630(7) 0.0330(3) Uani 1 1 d . . .
H15A H 0.1486(10) 0.258(4) 0.6693(10) 0.045(6) Uiso 1 1 d . . .
C16 C 0.17160(7) -0.0545(3) 0.70257(7) 0.0302(3) Uani 1 1 d . . .
C17 C 0.16468(8) -0.2011(3) 0.74208(7) 0.0309(3) Uani 1 1 d . . .
H17A H 0.1858(10) -0.344(4) 0.7472(10) 0.044(6) Uiso 1 1 d . . .
C18 C 0.13051(7) -0.1476(2) 0.77395(7) 0.0261(3) Uani 1 1 d . . .
H18A H 0.1253(9) -0.247(3) 0.7999(9) 0.037(5) Uiso 1 1 d . . .
C19 C 0.20610(10) -0.1181(4) 0.66631(9) 0.0417(4) Uani 1 1 d . . .
H19A H 0.2260(12) 0.008(5) 0.6554(12) 0.070(8) Uiso 1 1 d . . .
H19B H 0.1761(12) -0.180(4) 0.6279(12) 0.059(7) Uiso 1 1 d . . .
H19C H 0.2381(13) -0.221(4) 0.6853(12) 0.066(8) Uiso 1 1 d . . .
C20 C -0.16520(6) -0.2627(2) 0.46718(6) 0.0189(2) Uani 1 1 d . . .
C21 C -0.17263(7) -0.0576(3) 0.48674(7) 0.0276(3) Uani 1 1 d . . .
H21A H -0.1375(10) 0.034(4) 0.5048(10) 0.049(6) Uiso 1 1 d . . .
C22 C -0.23177(8) 0.0062(3) 0.48092(7) 0.0295(3) Uani 1 1 d . . .
H22A H -0.2367(10) 0.155(4) 0.4934(9) 0.042(5) Uiso 1 1 d . . .
C23 C -0.28387(7) -0.1320(3) 0.45555(6) 0.0259(3) Uani 1 1 d . . .
C24 C -0.27505(7) -0.3374(3) 0.43703(7) 0.0278(3) Uani 1 1 d . . .
H24A H -0.3106(10) -0.433(3) 0.4197(10) 0.045(6) Uiso 1 1 d . . .
C25 C -0.21621(6) -0.4040(2) 0.44256(7) 0.0238(3) Uani 1 1 d . . .
H25A H -0.2099(9) -0.546(3) 0.4290(8) 0.031(5) Uiso 1 1 d . . .
C26 C -0.34841(8) -0.0613(4) 0.44833(9) 0.0400(4) Uani 1 1 d . . .
H26A H -0.3548(16) 0.086(6) 0.4419(16) 0.105(11) Uiso 1 1 d . . .
H26B H -0.3513(16) -0.049(6) 0.4896(17) 0.112(11) Uiso 1 1 d . . .
H26C H -0.3799(14) -0.156(5) 0.4228(13) 0.076(8) Uiso 1 1 d . . .
C27 C -0.34002(7) -0.5958(3) 0.61863(7) 0.0327(4) Uani 1 1 d . . .
C28 C -0.37604(8) -0.5337(4) 0.55960(8) 0.0490(5) Uani 1 1 d . . .
H28A H -0.3683(11) -0.606(4) 0.5279(11) 0.053(6) Uiso 1 1 d . . .
C29 C -0.42364(10) -0.3816(5) 0.54741(11) 0.0648(8) Uani 1 1 d . . .
H29A H -0.4470(16) -0.346(5) 0.5091(16) 0.092(10) Uiso 1 1 d . . .
C30 C -0.43678(10) -0.2919(5) 0.59205(11) 0.0588(6) Uani 1 1 d . . .
C31 C -0.40088(9) -0.3595(4) 0.65051(10) 0.0466(5) Uani 1 1 d . . .
H31A H -0.4115(11) -0.313(4) 0.6821(11) 0.057(7) Uiso 1 1 d . . .
C32 C -0.35288(8) -0.5094(3) 0.66421(8) 0.0355(4) Uani 1 1 d . . .
H32A H -0.3277(11) -0.551(4) 0.7053(11) 0.050(6) Uiso 1 1 d . . .
C33 C -0.48773(17) -0.1202(8) 0.57907(19) 0.0945(14) Uani 1 1 d . . .
H33A H -0.5115(17) -0.128(6) 0.5420(18) 0.098(12) Uiso 1 1 d . . .
H33B H -0.474(2) 0.051(7) 0.571(2) 0.141(15) Uiso 1 1 d . . .
H33C H -0.508(2) -0.138(7) 0.597(2) 0.137(16) Uiso 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
S1 O2 1.4282(11) . ?
S1 O1 1.4302(11) . ?
S1 N1 1.6406(12) . ?
S1 C13 1.7583(15) . ?
N1 C12 1.4808(17) . ?
N1 C1 1.4810(17) . ?
C1 C2 1.4707(19) . ?
S2 O3 1.4241(11) . ?
S2 O4 1.4308(12) . ?
S2 N2 1.6179(11) . ?
S2 C20 1.7590(14) . ?
N2 C5 1.4628(17) . ?
N2 C4 1.4654(17) . ?
C2 C3 1.1873(19) . ?
S3 O5 1.4251(12) . ?
S3 O6 1.4275(12) . ?
S3 N3 1.6404(12) . ?
S3 C27 1.7545(18) . ?
N3 C9 1.4779(19) . ?
N3 C8 1.4808(18) . ?
C3 C4 1.4694(19) . ?
C5 C6 1.4743(19) . ?
C6 C7 1.1843(19) . ?
C7 C8 1.464(2) . ?
C9 C10 1.458(2) . ?
C10 C11 1.190(2) . ?
C11 C12 1.456(2) . ?
C13 C14 1.388(2) . ?
C13 C18 1.389(2) . ?
C14 C15 1.383(2) . ?
C15 C16 1.392(3) . ?
C16 C17 1.389(2) . ?
C16 C19 1.497(2) . ?
C17 C18 1.385(2) . ?
C20 C21 1.384(2) . ?
C20 C25 1.3848(19) . ?
C21 C22 1.385(2) . ?
C22 C23 1.392(2) . ?
C23 C24 1.385(2) . ?
C23 C26 1.507(2) . ?
C24 C25 1.386(2) . ?
C27 C28 1.390(2) . ?
C27 C32 1.394(2) . ?
C28 C29 1.382(3) . ?
C29 C30 1.384(3) . ?
C30 C31 1.388(3) . ?
C30 C33 1.517(4) . ?
C31 C32 1.375(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21153691
