#------------------------------------------------------------------------------
#$Date: 2016-03-21 05:11:17 +0100 (lun 21 de mar de 2016) $
#$Revision: 178496 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060719.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_4060719
loop_
_publ_author_name
'Eberhardt, Robert'
'Allmendinger, Markus'
'Luinstra, Gerrit, A.'
'Rieger, Bernhard'
_publ_section_title
;
The Etylsulfinate Ligand: A Highly Efficient Initiating Group
 for the Zinc beta-Diiminate Catalyzed Copolymerization
  Reaction of CO2 and Epoxides
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C64 H96 Cl4 N4 O4 S2 Zn2'
_chemical_formula_weight         1322.11
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.19(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.752(4)
_cell_length_b                   12.4136(16)
_cell_length_c                   27.113(5)
_cell_measurement_temperature    220(2)
_cell_volume                     6852(2)
_diffrn_ambient_temperature      220(2)
_exptl_crystal_density_diffrn    1.282
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4060719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -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
Zn Zn 0.714824(16) 0.19205(3) 0.412673(11) 0.02427(12) Uani 1 1 d . . .
S S 0.75480(4) 0.39686(6) 0.47934(3) 0.02654(18) Uani 1 1 d . . .
O1 O 0.76418(10) 0.32758(16) 0.43487(7) 0.0324(5) Uani 1 1 d . . .
O2 O 0.80671(10) 0.36394(17) 0.52501(7) 0.0331(5) Uani 1 1 d . . .
N1 N 0.64506(11) 0.21730(19) 0.35296(8) 0.0264(5) Uani 1 1 d . . .
N2 N 0.77209(11) 0.09414(19) 0.38326(8) 0.0268(5) Uani 1 1 d . . .
C1 C 0.65965(14) 0.1992(2) 0.30806(11) 0.0306(7) Uani 1 1 d . . .
C2 C 0.71861(15) 0.1525(3) 0.30023(11) 0.0331(7) Uani 1 1 d . . .
H2 H 0.7268 0.1605 0.2675 0.050 Uiso 1 1 calc R . .
C3 C 0.76727(14) 0.0958(2) 0.33348(11) 0.0291(6) Uani 1 1 d . . .
C4 C 0.61094(17) 0.2277(3) 0.26059(12) 0.0462(9) Uani 1 1 d . . .
H4A H 0.5676 0.2362 0.2684 0.069 Uiso 1 1 calc R . .
H4B H 0.6100 0.1706 0.2361 0.069 Uiso 1 1 calc R . .
H4C H 0.6241 0.2946 0.2469 0.069 Uiso 1 1 calc R . .
C5 C 0.81516(17) 0.0322(3) 0.30945(13) 0.0422(8) Uani 1 1 d . . .
H5A H 0.8515 0.0082 0.3352 0.063 Uiso 1 1 calc R . .
H5B H 0.8317 0.0775 0.2855 0.063 Uiso 1 1 calc R . .
H5C H 0.7930 -0.0299 0.2922 0.063 Uiso 1 1 calc R . .
C6 C 0.57997(14) 0.2531(3) 0.35688(10) 0.0295(7) Uani 1 1 d . . .
C7 C 0.56349(15) 0.3626(3) 0.35202(11) 0.0335(7) Uani 1 1 d . . .
C8 C 0.49997(16) 0.3921(3) 0.35708(12) 0.0397(8) Uani 1 1 d . . .
H8 H 0.4874 0.4648 0.3532 0.059 Uiso 1 1 calc R . .
C9 C 0.45606(15) 0.3190(3) 0.36740(13) 0.0434(8) Uani 1 1 d . . .
H9 H 0.4139 0.3413 0.3709 0.065 Uiso 1 1 calc R . .
C10 C 0.47340(16) 0.2108(3) 0.37277(12) 0.0410(8) Uani 1 1 d . . .
H10 H 0.4427 0.1605 0.3800 0.061 Uiso 1 1 calc R . .
C11 C 0.53527(15) 0.1760(3) 0.36768(11) 0.0326(7) Uani 1 1 d . . .
C12 C 0.55312(16) 0.0573(3) 0.37314(13) 0.0407(8) Uani 1 1 d . . .
H12 H 0.6002 0.0529 0.3889 0.061 Uiso 1 1 calc R . .
C13 C 0.51501(19) -0.0040(3) 0.40680(16) 0.0569(10) Uani 1 1 d . . .
H13A H 0.5171 0.0350 0.4380 0.085 Uiso 1 1 calc R . .
H13B H 0.5341 -0.0750 0.4139 0.085 Uiso 1 1 calc R . .
H13C H 0.4695 -0.0112 0.3899 0.085 Uiso 1 1 calc R . .
C14 C 0.5446(2) 0.0017(3) 0.32171(16) 0.0626(11) Uani 1 1 d . . .
H14A H 0.5001 0.0127 0.3034 0.094 Uiso 1 1 calc R . .
H14B H 0.5529 -0.0748 0.3265 0.094 Uiso 1 1 calc R . .
H14C H 0.5754 0.0322 0.3028 0.094 Uiso 1 1 calc R . .
C15 C 0.61087(17) 0.4497(3) 0.34297(13) 0.0420(8) Uani 1 1 d . . .
H15 H 0.6531 0.4152 0.3405 0.063 Uiso 1 1 calc R . .
C16 C 0.62321(19) 0.5288(3) 0.38668(14) 0.0496(9) Uani 1 1 d . . .
H16A H 0.5826 0.5655 0.3888 0.074 Uiso 1 1 calc R . .
H16B H 0.6559 0.5812 0.3814 0.074 Uiso 1 1 calc R . .
H16C H 0.6390 0.4900 0.4177 0.074 Uiso 1 1 calc R . .
C17 C 0.5861(2) 0.5128(4) 0.29388(15) 0.0645(11) Uani 1 1 d . . .
H17A H 0.5763 0.4628 0.2659 0.097 Uiso 1 1 calc R . .
H17B H 0.6197 0.5629 0.2882 0.097 Uiso 1 1 calc R . .
H17C H 0.5466 0.5522 0.2967 0.097 Uiso 1 1 calc R . .
C18 C 0.81137(14) 0.0146(2) 0.41415(10) 0.0296(7) Uani 1 1 d . . .
C19 C 0.86867(15) 0.0468(3) 0.44745(11) 0.0328(7) Uani 1 1 d . . .
C20 C 0.90222(17) -0.0305(3) 0.48040(13) 0.0415(8) Uani 1 1 d . . .
H20 H 0.9407 -0.0107 0.5029 0.062 Uiso 1 1 calc R . .
C21 C 0.87992(18) -0.1353(3) 0.48043(14) 0.0462(9) Uani 1 1 d . . .
H21 H 0.9031 -0.1859 0.5029 0.069 Uiso 1 1 calc R . .
C22 C 0.82398(17) -0.1652(3) 0.44764(14) 0.0440(8) Uani 1 1 d . . .
H22 H 0.8091 -0.2367 0.4480 0.066 Uiso 1 1 calc R . .
C23 C 0.78836(15) -0.0919(3) 0.41361(12) 0.0346(7) Uani 1 1 d . . .
C24 C 0.72662(18) -0.1315(3) 0.37906(13) 0.0441(8) Uani 1 1 d . . .
H24 H 0.7083 -0.0710 0.3569 0.066 Uiso 1 1 calc R . .
C25 C 0.7417(2) -0.2249(3) 0.34534(17) 0.0638(11) Uani 1 1 d . . .
H25A H 0.7754 -0.2025 0.3272 0.096 Uiso 1 1 calc R . .
H25B H 0.7022 -0.2439 0.3215 0.096 Uiso 1 1 calc R . .
H25C H 0.7570 -0.2869 0.3661 0.096 Uiso 1 1 calc R . .
C26 C 0.67483(18) -0.1667(3) 0.40836(15) 0.0521(9) Uani 1 1 d . . .
H26A H 0.6921 -0.2248 0.4310 0.078 Uiso 1 1 calc R . .
H26B H 0.6361 -0.1914 0.3851 0.078 Uiso 1 1 calc R . .
H26C H 0.6633 -0.1063 0.4276 0.078 Uiso 1 1 calc R . .
C27 C 0.89495(16) 0.1605(3) 0.44805(13) 0.0389(8) Uani 1 1 d . . .
H27 H 0.8576 0.2086 0.4347 0.058 Uiso 1 1 calc R . .
C28 C 0.92593(19) 0.2006(3) 0.50063(15) 0.0543(10) Uani 1 1 d . . .
H28A H 0.8957 0.1887 0.5232 0.081 Uiso 1 1 calc R . .
H28B H 0.9354 0.2769 0.4992 0.081 Uiso 1 1 calc R . .
H28C H 0.9664 0.1615 0.5128 0.081 Uiso 1 1 calc R . .
C29 C 0.9445(2) 0.1697(3) 0.41340(15) 0.0566(10) Uani 1 1 d . . .
H29A H 0.9800 0.1188 0.4240 0.085 Uiso 1 1 calc R . .
H29B H 0.9621 0.2422 0.4151 0.085 Uiso 1 1 calc R . .
H29C H 0.9229 0.1538 0.3791 0.085 Uiso 1 1 calc R . .
C30 C 0.78857(17) 0.5224(2) 0.46304(13) 0.0372(7) Uani 1 1 d . . .
H30A H 0.7660 0.5437 0.4293 0.056 Uiso 1 1 calc R . .
H30B H 0.7802 0.5782 0.4866 0.056 Uiso 1 1 calc R . .
C31 C 0.86115(18) 0.5169(3) 0.46407(15) 0.0521(9) Uani 1 1 d . . .
H31A H 0.8842 0.5022 0.4981 0.078 Uiso 1 1 calc R . .
H31B H 0.8760 0.5851 0.4529 0.078 Uiso 1 1 calc R . .
H31C H 0.8701 0.4598 0.4419 0.078 Uiso 1 1 calc R . .
Cl1 Cl 0.19679(10) 0.50921(12) 0.17311(5) 0.1049(5) Uani 1 1 d . . .
Cl2 Cl 0.12689(11) 0.3377(2) 0.21350(8) 0.1398(7) Uani 1 1 d . . .
C32 C 0.1776(4) 0.3729(5) 0.1735(2) 0.108(2) Uani 1 1 d . . .
H32A H 0.1568 0.3515 0.1394 0.162 Uiso 1 1 calc R . .
H32B H 0.2186 0.3320 0.1827 0.162 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
Zn O2 1.957(2) 7_656 ?
Zn N2 1.973(2) . ?
Zn N1 1.976(2) . ?
Zn O1 2.001(2) . ?
S O1 1.524(2) . ?
S O2 1.531(2) . ?
S C30 1.799(3) . ?
O2 Zn 1.957(2) 7_656 ?
N1 C1 1.329(4) . ?
N1 C6 1.445(4) . ?
N2 C3 1.334(4) . ?
N2 C18 1.441(4) . ?
C1 C2 1.407(4) . ?
C1 C4 1.516(4) . ?
C2 C3 1.405(4) . ?
C3 C5 1.512(4) . ?
C6 C7 1.401(4) . ?
C6 C11 1.403(4) . ?
C7 C8 1.400(4) . ?
C7 C15 1.513(5) . ?
C8 C9 1.353(5) . ?
C9 C10 1.390(5) . ?
C10 C11 1.387(5) . ?
C11 C12 1.520(5) . ?
C12 C13 1.523(5) . ?
C12 C14 1.535(5) . ?
C15 C16 1.522(5) . ?
C15 C17 1.544(5) . ?
C18 C19 1.405(4) . ?
C18 C23 1.405(4) . ?
C19 C20 1.401(5) . ?
C19 C27 1.512(5) . ?
C20 C21 1.380(5) . ?
C21 C22 1.370(5) . ?
C22 C23 1.400(5) . ?
C23 C24 1.515(5) . ?
C24 C26 1.519(5) . ?
C24 C25 1.546(5) . ?
C27 C29 1.526(5) . ?
C27 C28 1.529(5) . ?
C30 C31 1.502(5) . ?
Cl1 C32 1.739(7) . ?
Cl2 C32 1.707(7) . ?
