#------------------------------------------------------------------------------
#$Date: 2018-08-18 23:41:54 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061074.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_4061074
loop_
_publ_author_name
'Korobkov, Ilia'
'Gambarotta, Sandro'
_publ_section_title
;
 Cis Double Addition of CO2 to a Coordinated Arene of a Thorium Complex
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5379
_journal_page_last               5381
_journal_paper_doi               10.1021/om049470i
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C58 H80 K2 N4 O9 Th'
_chemical_formula_weight         1287.50
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.161(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.034(5)
_cell_length_b                   16.684(5)
_cell_length_c                   20.545(6)
_cell_measurement_temperature    206(2)
_cell_volume                     5823(3)
_diffrn_ambient_temperature      206(2)
_exptl_crystal_density_diffrn    1.469
_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 2/c'
_cod_database_code               4061074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Th1 Th 0.27561(3) 0.20456(4) 0.05357(3) 0.0320(2) Uani 1 1 d . . .
K1 K 0.1051(2) 0.3275(3) 0.0999(2) 0.0609(12) Uani 1 1 d . . .
K2 K 0.5859(3) 0.1674(2) -0.13778(19) 0.0612(12) Uani 1 1 d . . .
N1 N 0.1391(7) 0.1499(8) 0.0687(6) 0.038(3) Uani 1 1 d . . .
N2 N 0.1690(8) 0.2812(8) -0.0312(6) 0.042(3) Uani 1 1 d . . .
N3 N 0.2798(7) 0.3554(7) 0.0738(6) 0.029(3) Uani 1 1 d . . .
N4 N 0.2378(8) 0.2315(8) 0.1774(6) 0.041(4) Uani 1 1 d . . .
C1 C 0.1109(9) 0.1314(9) 0.1296(8) 0.037(4) Uani 1 1 d . . .
C2 C 0.0330(11) 0.1346(11) 0.1257(8) 0.053(5) Uani 1 1 d . . .
H2A H 0.0009 0.1248 0.1601 0.064 Uiso 1 1 calc R . .
C3 C 0.0061(11) 0.1559(11) 0.0602(8) 0.055(5) Uani 1 1 d . . .
H3A H -0.0459 0.1653 0.0435 0.066 Uiso 1 1 calc R . .
C4 C 0.0741(9) 0.1593(11) 0.0268(8) 0.043(4) Uani 1 1 d . . .
C5 C 0.0822(9) 0.1643(10) -0.0452(7) 0.043(4) Uani 1 1 d . . .
C6 C 0.0779(11) 0.0795(12) -0.0740(8) 0.061(6) Uani 1 1 d . . .
H6A H 0.0225 0.0632 -0.0790 0.074 Uiso 1 1 calc R . .
H6B H 0.0973 0.0815 -0.1177 0.074 Uiso 1 1 calc R . .
C7 C 0.1233(11) 0.0161(9) -0.0353(9) 0.056(5) Uani 1 1 d . . .
H7A H 0.1163 -0.0351 -0.0573 0.084 Uiso 1 1 calc R . .
H7B H 0.1041 0.0125 0.0079 0.084 Uiso 1 1 calc R . .
H7C H 0.1787 0.0301 -0.0316 0.084 Uiso 1 1 calc R . .
C8 C 0.0129(10) 0.2158(11) -0.0801(8) 0.056(5) Uani 1 1 d . . .
H8A H -0.0372 0.1890 -0.0740 0.067 Uiso 1 1 calc R . .
H8B H 0.0117 0.2683 -0.0589 0.067 Uiso 1 1 calc R . .
C9 C 0.0206(11) 0.2281(14) -0.1540(10) 0.079(7) Uani 1 1 d . . .
H9A H -0.0236 0.2595 -0.1723 0.119 Uiso 1 1 calc R . .
H9B H 0.0209 0.1764 -0.1756 0.119 Uiso 1 1 calc R . .
H9C H 0.0693 0.2562 -0.1605 0.119 Uiso 1 1 calc R . .
C10 C 0.1590(9) 0.2047(10) -0.0558(7) 0.037(4) Uani 1 1 d . . .
C11 C 0.2257(11) 0.1816(10) -0.0849(7) 0.044(5) Uani 1 1 d . . .
H11A H 0.2348 0.1310 -0.1030 0.053 Uiso 1 1 calc R . .
C12 C 0.2779(10) 0.2471(12) -0.0826(8) 0.051(5) Uani 1 1 d . . .
H12A H 0.3278 0.2492 -0.0993 0.062 Uiso 1 1 calc R . .
C13 C 0.2400(8) 0.3090(9) -0.0501(8) 0.041(4) Uani 1 1 d . . .
C14 C 0.2621(10) 0.3981(10) -0.0401(8) 0.046(5) Uani 1 1 d . . .
C15 C 0.2035(12) 0.4503(11) -0.0829(8) 0.059(5) Uani 1 1 d . . .
H15A H 0.1503 0.4401 -0.0695 0.070 Uiso 1 1 calc R . .
H15B H 0.2156 0.5068 -0.0739 0.070 Uiso 1 1 calc R . .
C16 C 0.2032(13) 0.4367(13) -0.1552(11) 0.091(8) Uani 1 1 d . . .
H16A H 0.1654 0.4725 -0.1777 0.136 Uiso 1 1 calc R . .
H16B H 0.1888 0.3816 -0.1651 0.136 Uiso 1 1 calc R . .
H16C H 0.2553 0.4474 -0.1694 0.136 Uiso 1 1 calc R . .
C17 C 0.3469(9) 0.4114(8) -0.0574(8) 0.040(4) Uani 1 1 d . . .
H17A H 0.3813 0.3756 -0.0304 0.048 Uiso 1 1 calc R . .
H17B H 0.3509 0.3959 -0.1031 0.048 Uiso 1 1 calc R . .
C18 C 0.3766(11) 0.4954(10) -0.0484(10) 0.066(6) Uani 1 1 d . . .
H18A H 0.4305 0.4983 -0.0606 0.099 Uiso 1 1 calc R . .
H18B H 0.3746 0.5109 -0.0031 0.099 Uiso 1 1 calc R . .
H18C H 0.3439 0.5313 -0.0758 0.099 Uiso 1 1 calc R . .
C19 C 0.2570(8) 0.4141(9) 0.0313(7) 0.032(4) Uani 1 1 d . . .
C20 C 0.2323(11) 0.4830(10) 0.0626(10) 0.055(5) Uani 1 1 d . . .
H20A H 0.2091 0.5293 0.0436 0.066 Uiso 1 1 calc R . .
C21 C 0.2509(10) 0.4661(11) 0.1308(9) 0.050(5) Uani 1 1 d . . .
H21A H 0.2439 0.5011 0.1658 0.060 Uiso 1 1 calc R . .
C22 C 0.2795(10) 0.3928(10) 0.1352(7) 0.039(4) Uani 1 1 d . . .
C23 C 0.3232(10) 0.3517(10) 0.1931(8) 0.045(5) Uani 1 1 d . . .
C24 C 0.4092(10) 0.3750(12) 0.1989(9) 0.058(5) Uani 1 1 d . . .
H24A H 0.4356 0.3846 0.2399 0.070 Uiso 1 1 calc R . .
C25 C 0.4510(12) 0.3823(14) 0.1381(10) 0.082(7) Uani 1 1 d . . .
H25A H 0.5054 0.3971 0.1491 0.123 Uiso 1 1 calc R . .
H25B H 0.4258 0.4232 0.1103 0.123 Uiso 1 1 calc R . .
H25C H 0.4491 0.3314 0.1153 0.123 Uiso 1 1 calc R . .
C26 C 0.2834(11) 0.3739(11) 0.2560(9) 0.059(5) Uani 1 1 d . . .
H26A H 0.2918 0.4311 0.2649 0.071 Uiso 1 1 calc R . .
H26B H 0.2265 0.3652 0.2486 0.071 Uiso 1 1 calc R . .
C27 C 0.3137(13) 0.3261(14) 0.3159(9) 0.090(8) Uani 1 1 d . . .
H27A H 0.2869 0.3437 0.3535 0.135 Uiso 1 1 calc R . .
H27B H 0.3699 0.3347 0.3240 0.135 Uiso 1 1 calc R . .
H27C H 0.3036 0.2695 0.3083 0.135 Uiso 1 1 calc R . .
C28 C 0.3129(11) 0.2627(10) 0.1838(7) 0.042(4) Uani 1 1 d . . .
C29 C 0.3689(9) 0.1988(10) 0.1809(7) 0.039(4) Uani 1 1 d . . .
H29A H 0.4239 0.2029 0.1805 0.046 Uiso 1 1 calc R . .
C30 C 0.3231(12) 0.1287(11) 0.1787(8) 0.053(5) Uani 1 1 d . . .
H30A H 0.3428 0.0761 0.1775 0.064 Uiso 1 1 calc R . .
C31 C 0.2457(10) 0.1492(10) 0.1785(7) 0.038(4) Uani 1 1 d . . .
C32 C 0.1698(10) 0.1023(10) 0.1813(8) 0.045(4) Uani 1 1 d . . .
C33 C 0.1386(11) 0.1198(12) 0.2497(8) 0.062(6) Uani 1 1 d . . .
H33A H 0.1305 0.1776 0.2541 0.074 Uiso 1 1 calc R . .
H33B H 0.0875 0.0934 0.2523 0.074 Uiso 1 1 calc R . .
C34 C 0.1953(11) 0.0904(13) 0.3069(8) 0.074(7) Uani 1 1 d . . .
H34A H 0.1734 0.1030 0.3480 0.111 Uiso 1 1 calc R . .
H34B H 0.2458 0.1169 0.3051 0.111 Uiso 1 1 calc R . .
H34C H 0.2024 0.0329 0.3035 0.111 Uiso 1 1 calc R . .
C35 C 0.1861(12) 0.0109(10) 0.1729(9) 0.063(6) Uani 1 1 d . . .
H35A H 0.2049 0.0030 0.1294 0.076 Uiso 1 1 calc R . .
H35B H 0.2292 -0.0041 0.2047 0.076 Uiso 1 1 calc R . .
C36 C 0.1198(14) -0.0461(14) 0.1802(11) 0.100(9) Uani 1 1 d . . .
H36A H 0.1376 -0.1004 0.1730 0.151 Uiso 1 1 calc R . .
H36B H 0.0767 -0.0333 0.1485 0.151 Uiso 1 1 calc R . .
H36C H 0.1021 -0.0417 0.2239 0.151 Uiso 1 1 calc R . .
C37 C -0.1022(14) 0.3341(18) 0.1247(14) 0.121(11) Uani 1 1 d . . .
H37A H -0.0909 0.3344 0.0791 0.182 Uiso 1 1 calc R . .
H37B H -0.1350 0.3798 0.1335 0.182 Uiso 1 1 calc R . .
H37C H -0.1296 0.2851 0.1343 0.182 Uiso 1 1 calc R . .
O1 O 0.0232(11) 0.4892(11) 0.0884(13) 0.124(7) Uani 1 1 d . . .
C38 C -0.0391(13) 0.3398(14) 0.2297(14) 0.101(9) Uani 1 1 d . . .
H38A H -0.0696 0.2928 0.2416 0.121 Uiso 1 1 calc R . .
H38B H -0.0689 0.3877 0.2406 0.121 Uiso 1 1 calc R . .
C39 C 0.040(2) 0.540(2) 0.1414(17) 0.163(16) Uani 1 1 d . . .
H39A H 0.0446 0.5093 0.1814 0.244 Uiso 1 1 calc R . .
H39B H -0.0016 0.5795 0.1435 0.244 Uiso 1 1 calc R . .
H39C H 0.0897 0.5678 0.1361 0.244 Uiso 1 1 calc R . .
O2 O -0.0318(11) 0.3386(11) 0.1637(10) 0.117(6) Uani 1 1 d . . .
C40 C 0.0148(13) 0.5277(15) 0.0282(15) 0.105(10) Uani 1 1 d . . .
H40A H 0.0657 0.5503 0.0184 0.126 Uiso 1 1 calc R . .
H40B H -0.0223 0.5723 0.0310 0.126 Uiso 1 1 calc R . .
C41 C 0.7451(11) 0.1598(12) -0.0120(10) 0.066(6) Uani 1 1 d . . .
H41A H 0.7814 0.1200 -0.0221 0.080 Uiso 1 1 calc R . .
C42 C 0.7622(13) 0.2386(14) -0.0217(10) 0.074(6) Uani 1 1 d . . .
H42A H 0.8118 0.2529 -0.0353 0.089 Uiso 1 1 calc R . .
C43 C 0.7084(11) 0.2965(13) -0.0120(10) 0.065(5) Uani 1 1 d . . .
H43A H 0.7194 0.3504 -0.0212 0.078 Uiso 1 1 calc R . .
C44 C 0.6375(10) 0.2754(10) 0.0115(8) 0.051(5) Uani 1 1 d . . .
H44A H 0.6001 0.3152 0.0189 0.062 Uiso 1 1 calc R . .
C45 C 0.6209(8) 0.1953(8) 0.0245(7) 0.031(4) Uani 1 1 d . . .
C46 C 0.6735(9) 0.1377(9) 0.0129(7) 0.038(4) Uani 1 1 d . . .
C47 C 0.6585(10) 0.0505(10) 0.0248(8) 0.044(4) Uani 1 1 d . . .
H47A H 0.7016 0.0312 0.0557 0.053 Uiso 1 1 calc R . .
C48 C 0.5834(11) 0.0362(10) 0.0558(8) 0.049(5) Uani 1 1 d . . .
H48A H 0.5720 -0.0170 0.0668 0.059 Uiso 1 1 calc R . .
C49 C 0.5316(10) 0.0914(11) 0.0692(8) 0.048(5) Uani 1 1 d . . .
H49A H 0.4872 0.0759 0.0907 0.058 Uiso 1 1 calc R . .
C50 C 0.5408(9) 0.1802(9) 0.0510(8) 0.040(4) Uani 1 1 d . . .
H50A H 0.5372 0.2129 0.0909 0.048 Uiso 1 1 calc R . .
C51 C 0.4699(9) 0.2011(10) 0.0028(9) 0.047(4) Uani 1 1 d . . .
O3 O 0.4052(6) 0.2151(6) 0.0310(5) 0.041(3) Uani 1 1 d . . .
O4 O 0.4762(7) 0.1997(9) -0.0561(6) 0.068(4) Uani 1 1 d . . .
C52 C 0.6598(10) -0.0017(11) -0.0376(9) 0.046(4) Uani 1 1 d . . .
O5 O 0.6321(8) 0.0268(7) -0.0897(6) 0.060(3) Uani 1 1 d . . .
O6 O 0.6857(7) -0.0731(7) -0.0294(5) 0.049(3) Uani 1 1 d . . .
C53 C 0.5363(17) 0.3825(15) -0.1286(13) 0.120(10) Uani 1 1 d . . .
H53A H 0.5000 0.3582 -0.1001 0.180 Uiso 1 1 calc R . .
H53B H 0.5103 0.4264 -0.1525 0.180 Uiso 1 1 calc R . .
H53C H 0.5820 0.4026 -0.1027 0.180 Uiso 1 1 calc R . .
O7 O 0.5603(9) 0.3245(8) -0.1731(7) 0.077(4) Uani 1 1 d . . .
C54 C 0.6133(17) 0.3564(17) -0.2167(15) 0.134(12) Uani 1 1 d . . .
H54A H 0.5828 0.3819 -0.2533 0.161 Uiso 1 1 calc R . .
H54B H 0.6452 0.3981 -0.1939 0.161 Uiso 1 1 calc R . .
C55 C 0.660(3) 0.304(2) -0.240(2) 0.25(3) Uani 1 1 d . . .
H55A H 0.7006 0.3350 -0.2598 0.299 Uiso 1 1 calc R . .
H55B H 0.6291 0.2775 -0.2756 0.299 Uiso 1 1 calc R . .
O8 O 0.6986(10) 0.2451(11) -0.2071(8) 0.095(5) Uani 1 1 d . . .
C56 C 0.7758(17) 0.255(3) -0.2031(15) 0.177(17) Uani 1 1 d . . .
H56A H 0.8004 0.2144 -0.1746 0.265 Uiso 1 1 calc R . .
H56B H 0.7888 0.3077 -0.1857 0.265 Uiso 1 1 calc R . .
H56C H 0.7950 0.2499 -0.2463 0.265 Uiso 1 1 calc R . .
C57 C 0.6391(14) 0.0953(14) -0.3051(11) 0.096(8) Uani 1 1 d . . .
H57A H 0.6657 0.1461 -0.2965 0.144 Uiso 1 1 calc R . .
H57B H 0.6202 0.0927 -0.3508 0.144 Uiso 1 1 calc R . .
H57C H 0.6755 0.0516 -0.2951 0.144 Uiso 1 1 calc R . .
O9 O 0.5754(11) 0.0890(11) -0.2662(9) 0.124(7) Uani 1 1 d . . .
C58 C 0.5324(14) 0.0223(12) -0.2696(10) 0.083(7) Uani 1 1 d . . .
H58A H 0.5666 -0.0231 -0.2567 0.099 Uiso 1 1 calc R . .
H58B H 0.5129 0.0138 -0.3151 0.099 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
Th1 O3 2.294(9) . ?
Th1 O6 2.353(11) 3_655 ?
Th1 N1 2.537(12) . ?
Th1 N3 2.551(11) . ?
Th1 N4 2.708(12) . ?
Th1 N2 2.739(13) . ?
Th1 C13 2.784(17) . ?
Th1 C31 2.810(15) . ?
Th1 C12 2.889(17) . ?
Th1 C28 2.873(15) . ?
Th1 C10 2.888(15) . ?
Th1 C30 2.927(17) . ?
K1 O2 2.763(16) . ?
K1 O1 3.039(18) . ?
K1 N2 3.076(13) . ?
K1 N1 3.095(14) . ?
K1 N3 3.096(12) . ?
K1 N4 3.113(15) . ?
K1 C4 3.208(18) . ?
K1 C22 3.198(16) . ?
K1 C1 3.329(16) . ?
K1 C19 3.362(14) . ?
K1 C3 3.392(18) . ?
K1 C21 3.419(16) . ?
K2 O5 2.644(13) . ?
K2 O4 2.656(12) . ?
K2 O7 2.745(13) . ?
K2 O8 2.790(16) . ?
K2 O9 2.939(19) . ?
K2 C55 3.40(3) . ?
K2 C46 3.375(16) . ?
K2 C45 3.377(15) . ?
N1 C4 1.362(18) . ?
N1 C1 1.405(19) . ?
N2 C13 1.377(19) . ?
N2 C10 1.378(19) . ?
N3 C19 1.351(17) . ?
N3 C22 1.407(18) . ?
N4 C28 1.38(2) . ?
N4 C31 1.38(2) . ?
C1 C2 1.32(2) . ?
C1 C32 1.49(2) . ?
C2 C3 1.44(2) . ?
C3 C4 1.39(2) . ?
C4 C5 1.50(2) . ?
C5 C10 1.50(2) . ?
C5 C6 1.53(2) . ?
C5 C8 1.59(2) . ?
C6 C7 1.50(2) . ?
C8 C9 1.55(2) . ?
C10 C11 1.38(2) . ?
C11 C12 1.41(2) . ?
C12 C13 1.41(2) . ?
C13 C14 1.54(2) . ?
C14 C19 1.50(2) . ?
C14 C17 1.53(2) . ?
C14 C15 1.55(2) . ?
C15 C16 1.50(3) . ?
C17 C18 1.50(2) . ?
C19 C20 1.40(2) . ?
C20 C21 1.44(2) . ?
C21 C22 1.32(2) . ?
C22 C23 1.52(2) . ?
C23 C28 1.51(2) . ?
C23 C24 1.51(2) . ?
C23 C26 1.55(2) . ?
C24 C25 1.49(2) . ?
C26 C27 1.52(3) . ?
C28 C29 1.43(2) . ?
C29 C30 1.40(2) . ?
C30 C31 1.36(2) . ?
C31 C32 1.52(2) . ?
C32 C33 1.56(2) . ?
C32 C35 1.56(2) . ?
C33 C34 1.55(2) . ?
C35 C36 1.49(2) . ?
C37 O2 1.39(3) . ?
O1 C39 1.40(3) . ?
O1 C40 1.39(3) . ?
C38 O2 1.37(3) . ?
C38 C38 1.52(5) 2 ?
C40 C40 1.54(5) 3_565 ?
C41 C42 1.36(3) . ?
C41 C46 1.41(2) . ?
C42 C43 1.36(3) . ?
C43 C44 1.38(2) . ?
C44 C45 1.40(2) . ?
C45 C46 1.35(2) . ?
C45 C50 1.53(2) . ?
C46 C47 1.50(2) . ?
C47 C48 1.49(2) . ?
C47 C52 1.55(2) . ?
C48 C49 1.32(2) . ?
C49 C50 1.54(2) . ?
C50 C51 1.55(2) . ?
C51 O4 1.22(2) . ?
C51 O3 1.304(18) . ?
C52 O5 1.234(19) . ?
C52 O6 1.278(19) . ?
O6 Th1 2.353(11) 3_655 ?
C53 O7 1.41(3) . ?
O7 C54 1.42(3) . ?
C54 C55 1.30(4) . ?
C55 O8 1.33(3) . ?
O8 C56 1.32(3) . ?
C57 O9 1.40(2) . ?
O9 C58 1.33(2) . ?
C58 C58 1.41(4) 2_654 ?
