#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:11:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178496 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060721.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_4060721
loop_
_publ_author_name
'Díez-Barra, E.'
'Guerra, J.'
'López-Solera, Isabel'
'Merino, S.'
'Rodríguez-López, J.'
'Sánchez-Verdú, P.'
'Tejeda, J.'
_publ_section_title
;
Novel Chiral and Achiral NCN Pincer Complexes Based on 1,3-Bis(1,2,4-triazol-
1-ylmethyl)benzene
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C52 H64 N8 O5 Sm2'
_chemical_formula_weight         1181.81
_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                 110.655(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8715(16)
_cell_length_b                   16.2171(14)
_cell_length_c                   18.1897(16)
_cell_measurement_temperature    203(2)
_cell_volume                     4932.9(8)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.591
_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               4060721
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
Sm1 Sm 0.218585(18) 0.17546(2) 0.932607(19) 0.02551(9) Uani 1 1 d . . .
Sm2 Sm 0.367463(19) 0.11100(2) 0.78636(2) 0.02931(9) Uani 1 1 d . . .
N1 N 0.1849(3) 0.2764(3) 1.0202(3) 0.0338(13) Uani 1 1 d . . .
N2 N 0.0710(3) 0.1880(3) 0.9061(3) 0.0339(13) Uani 1 1 d . . .
N3 N 0.1370(3) 0.0783(3) 0.8420(3) 0.0297(12) Uani 1 1 d . . .
N4 N 0.3024(3) 0.0617(3) 0.9016(3) 0.0299(12) Uani 1 1 d . . .
N5 N 0.2816(3) 0.2191(3) 0.8179(3) 0.0303(12) Uani 1 1 d . . .
N6 N 0.2353(3) 0.1080(4) 0.6943(3) 0.0330(13) Uani 1 1 d . . .
N7 N 0.3489(3) 0.0405(4) 0.6570(3) 0.0348(13) Uani 1 1 d . . .
N8 N 0.4963(3) 0.0590(4) 0.7763(4) 0.0422(15) Uani 1 1 d . . .
O1 O 0.2091(3) 0.0803(3) 1.0364(3) 0.0379(12) Uani 1 1 d . . .
O2 O 0.3557(3) 0.1939(3) 1.0398(3) 0.0389(12) Uani 1 1 d . . .
O3 O 0.3931(3) 0.2249(3) 0.7079(3) 0.0444(13) Uani 1 1 d . . .
O4 O 0.4726(3) 0.2006(3) 0.8935(3) 0.0497(14) Uani 1 1 d . . .
C1 C 0.2213(4) 0.3234(4) 1.0844(4) 0.0385(16) Uani 1 1 d . . .
H1A H 0.2771 0.3252 1.1105 0.046 Uiso 1 1 calc R . .
C2 C 0.1672(5) 0.3690(5) 1.1078(5) 0.049(2) Uani 1 1 d . . .
H2A H 0.1788 0.4060 1.1502 0.059 Uiso 1 1 calc R . .
C3 C 0.0933(5) 0.3478(5) 1.0552(5) 0.054(2) Uani 1 1 d . . .
H3A H 0.0439 0.3678 1.0551 0.065 Uiso 1 1 calc R . .
C4 C 0.1042(4) 0.2919(5) 1.0023(4) 0.0382(17) Uani 1 1 d . . .
C5 C 0.0478(4) 0.2446(5) 0.9428(4) 0.0386(17) Uani 1 1 d . . .
H5A H -0.0072 0.2547 0.9300 0.046 Uiso 1 1 calc R . .
C6 C 0.0169(4) 0.1349(4) 0.8492(4) 0.0322(15) Uani 1 1 d . . .
C7 C -0.0649(4) 0.1376(5) 0.8273(4) 0.0408(18) Uani 1 1 d . . .
H7A H -0.0886 0.1762 0.8509 0.049 Uiso 1 1 calc R . .
C8 C -0.1132(4) 0.0839(5) 0.7705(5) 0.050(2) Uani 1 1 d . . .
H8A H -0.1692 0.0862 0.7555 0.060 Uiso 1 1 calc R . .
C9 C -0.0776(4) 0.0268(5) 0.7364(4) 0.050(2) Uani 1 1 d . . .
H9A H -0.1093 -0.0106 0.6988 0.060 Uiso 1 1 calc R . .
C10 C 0.0050(4) 0.0251(4) 0.7580(4) 0.0376(17) Uani 1 1 d . . .
H10A H 0.0281 -0.0128 0.7332 0.045 Uiso 1 1 calc R . .
C11 C 0.0556(4) 0.0778(4) 0.8157(4) 0.0323(16) Uani 1 1 d . . .
C12 C 0.1759(4) 0.0495(4) 0.7884(4) 0.0305(15) Uani 1 1 d . . .
H12A H 0.1447 0.0033 0.7564 0.037 Uiso 1 1 calc R . .
C13 C 0.2598(4) 0.0207(4) 0.8337(4) 0.0304(15) Uani 1 1 d . . .
C14 C 0.3054(4) -0.0389(4) 0.8151(4) 0.0375(16) Uani 1 1 d . . .
H14A H 0.2891 -0.0747 0.7716 0.045 Uiso 1 1 calc R . .
C15 C 0.3811(4) -0.0352(4) 0.8747(4) 0.0402(17) Uani 1 1 d . . .
H15A H 0.4259 -0.0679 0.8789 0.048 Uiso 1 1 calc R . .
C16 C 0.3769(4) 0.0268(4) 0.9268(4) 0.0379(17) Uani 1 1 d . . .
H16A H 0.4192 0.0423 0.9725 0.045 Uiso 1 1 calc R . .
C17 C 0.2844(4) 0.2913(4) 0.8576(4) 0.0361(16) Uani 1 1 d . . .
H17A H 0.3319 0.3176 0.8889 0.043 Uiso 1 1 calc R . .
C18 C 0.2091(4) 0.3204(4) 0.8460(4) 0.0358(16) Uani 1 1 d . . .
H18A H 0.1959 0.3684 0.8677 0.043 Uiso 1 1 calc R . .
C19 C 0.1554(4) 0.2641(4) 0.7952(4) 0.0375(17) Uani 1 1 d . . .
H19A H 0.0993 0.2666 0.7767 0.045 Uiso 1 1 calc R . .
C20 C 0.2016(4) 0.2045(4) 0.7780(3) 0.0286(15) Uani 1 1 d . . .
C21 C 0.1778(4) 0.1244(4) 0.7319(4) 0.0343(16) Uani 1 1 d . . .
H21A H 0.1241 0.1310 0.6911 0.041 Uiso 1 1 calc R . .
C22 C 0.2110(4) 0.0644(4) 0.6263(4) 0.0338(16) Uani 1 1 d . . .
C23 C 0.1304(4) 0.0473(5) 0.5773(4) 0.0448(19) Uani 1 1 d . . .
H23A H 0.0882 0.0630 0.5939 0.054 Uiso 1 1 calc R . .
C24 C 0.1136(5) 0.0084(5) 0.5063(4) 0.048(2) Uani 1 1 d . . .
H24A H 0.0601 -0.0014 0.4746 0.058 Uiso 1 1 calc R . .
C25 C 0.1732(5) -0.0162(4) 0.4808(4) 0.047(2) Uani 1 1 d . . .
H25A H 0.1606 -0.0406 0.4310 0.057 Uiso 1 1 calc R . .
C26 C 0.2520(5) -0.0053(4) 0.5284(4) 0.0448(19) Uani 1 1 d . . .
H26A H 0.2930 -0.0236 0.5111 0.054 Uiso 1 1 calc R . .
C27 C 0.2718(4) 0.0321(4) 0.6014(4) 0.0330(15) Uani 1 1 d . . .
C28 C 0.4114(4) 0.0107(4) 0.6474(4) 0.0390(17) Uani 1 1 d . . .
H28A H 0.4061 -0.0175 0.6007 0.047 Uiso 1 1 calc R . .
C29 C 0.4883(4) 0.0197(4) 0.7061(4) 0.0384(17) Uani 1 1 d . . .
C30 C 0.5628(4) -0.0009(5) 0.7036(5) 0.051(2) Uani 1 1 d . . .
H30A H 0.5730 -0.0286 0.6627 0.061 Uiso 1 1 calc R . .
C31 C 0.6188(5) 0.0273(5) 0.7725(5) 0.051(2) Uani 1 1 d . . .
H31A H 0.6746 0.0233 0.7873 0.061 Uiso 1 1 calc R . .
C32 C 0.5771(4) 0.0627(5) 0.8160(5) 0.049(2) Uani 1 1 d . . .
H32A H 0.6011 0.0861 0.8661 0.058 Uiso 1 1 calc R . .
C33 C 0.2013(4) -0.0072(5) 1.0207(4) 0.0453(19) Uani 1 1 d . . .
H33A H 0.2414 -0.0382 1.0625 0.054 Uiso 1 1 calc R . .
H33B H 0.2074 -0.0199 0.9705 0.054 Uiso 1 1 calc R . .
C34 C 0.1174(5) -0.0279(6) 1.0179(6) 0.068(3) Uani 1 1 d . . .
H34A H 0.0806 -0.0321 0.9634 0.081 Uiso 1 1 calc R . .
H34B H 0.1172 -0.0804 1.0446 0.081 Uiso 1 1 calc R . .
C35 C 0.0936(5) 0.0413(5) 1.0593(5) 0.055(2) Uani 1 1 d . . .
H35A H 0.0777 0.0205 1.1022 0.066 Uiso 1 1 calc R . .
H35B H 0.0489 0.0726 1.0227 0.066 Uiso 1 1 calc R . .
C36 C 0.1677(4) 0.0945(5) 1.0906(4) 0.048(2) Uani 1 1 d . . .
H36A H 0.1535 0.1528 1.0912 0.057 Uiso 1 1 calc R . .
H36B H 0.2008 0.0778 1.1440 0.057 Uiso 1 1 calc R . .
C37 C 0.3866(5) 0.1427(5) 1.1083(5) 0.060(3) Uani 1 1 d . . .
H37A H 0.3428 0.1145 1.1186 0.072 Uiso 1 1 calc R . .
H37B H 0.4229 0.1010 1.1007 0.072 Uiso 1 1 calc R . .
C38 C 0.4285(6) 0.1953(6) 1.1726(5) 0.075(3) Uani 1 1 d . . .
H38A H 0.4750 0.1666 1.2093 0.090 Uiso 1 1 calc R . .
H38B H 0.3935 0.2121 1.2009 0.090 Uiso 1 1 calc R . .
C39 C 0.4543(5) 0.2680(5) 1.1386(5) 0.058(2) Uani 1 1 d . . .
H39A H 0.5101 0.2623 1.1424 0.070 Uiso 1 1 calc R . .
H39B H 0.4490 0.3185 1.1660 0.070 Uiso 1 1 calc R . .
C40 C 0.3996(4) 0.2705(4) 1.0543(4) 0.0362(16) Uani 1 1 d . . .
H40A H 0.3629 0.3174 1.0452 0.043 Uiso 1 1 calc R . .
H40B H 0.4306 0.2757 1.0195 0.043 Uiso 1 1 calc R . .
C41 C 0.4500(5) 0.2268(6) 0.6677(6) 0.066(3) Uani 1 1 d . . .
H41A H 0.5045 0.2204 0.7056 0.079 Uiso 1 1 calc R . .
H41B H 0.4392 0.1816 0.6297 0.079 Uiso 1 1 calc R . .
C42 C 0.4425(8) 0.3030(8) 0.6289(8) 0.125(5) Uani 1 1 d . . .
H42A H 0.4527 0.2970 0.5797 0.150 Uiso 1 1 calc R . .
H42B H 0.4799 0.3435 0.6622 0.150 Uiso 1 1 calc R . .
C43 C 0.3569(7) 0.3286(8) 0.6132(7) 0.124(5) Uani 1 1 d . . .
H43A H 0.3539 0.3879 0.6222 0.148 Uiso 1 1 calc R . .
H43B H 0.3235 0.3163 0.5587 0.148 Uiso 1 1 calc R . .
C44 C 0.3299(6) 0.2819(6) 0.6673(7) 0.082(3) Uani 1 1 d . . .
H44A H 0.3191 0.3190 0.7049 0.098 Uiso 1 1 calc R . .
H44B H 0.2807 0.2518 0.6385 0.098 Uiso 1 1 calc R . .
C45 C 0.5022(7) 0.2783(7) 0.8809(6) 0.102(4) Uani 1 1 d . . .
H45A H 0.4959 0.2846 0.8255 0.123 Uiso 1 1 calc R . .
H45B H 0.4725 0.3227 0.8949 0.123 Uiso 1 1 calc R . .
C46 C 0.5817(8) 0.2821(8) 0.9273(10) 0.141(6) Uani 1 1 d . . .
H46A H 0.5942 0.3374 0.9500 0.169 Uiso 1 1 calc R . .
H46B H 0.6145 0.2720 0.8950 0.169 Uiso 1 1 calc R . .
C47 C 0.6004(6) 0.2227(7) 0.9886(8) 0.097(4) Uani 1 1 d . . .
H47A H 0.6089 0.2493 1.0394 0.116 Uiso 1 1 calc R . .
H47B H 0.6485 0.1916 0.9921 0.116 Uiso 1 1 calc R . .
C48 C 0.5278(4) 0.1669(5) 0.9657(4) 0.050(2) Uani 1 1 d . . .
H48A H 0.5426 0.1103 0.9577 0.059 Uiso 1 1 calc R . .
H48B H 0.5040 0.1667 1.0066 0.059 Uiso 1 1 calc R . .
O5 O 0.6866(7) -0.2443(7) 0.5922(7) 0.156(4) Uiso 1 1 d . . .
C49 C 0.7484(9) -0.2697(9) 0.6542(9) 0.128(5) Uiso 1 1 d . . .
H49A H 0.7908 -0.2914 0.6371 0.153 Uiso 1 1 calc R . .
H49B H 0.7315 -0.3134 0.6820 0.153 Uiso 1 1 calc R . .
C50 C 0.7768(10) -0.2006(11) 0.7042(11) 0.165(7) Uiso 1 1 d . . .
H50A H 0.7693 -0.2097 0.7544 0.198 Uiso 1 1 calc R . .
H50B H 0.8340 -0.1925 0.7147 0.198 Uiso 1 1 calc R . .
C52 C 0.7322(9) -0.1290(10) 0.6652(9) 0.142(6) Uiso 1 1 d . . .
H52A H 0.7016 -0.1059 0.6958 0.171 Uiso 1 1 calc R . .
H52B H 0.7683 -0.0864 0.6589 0.171 Uiso 1 1 calc R . .
C53 C 0.6792(10) -0.1571(10) 0.5899(10) 0.151(6) Uiso 1 1 d . . .
H53A H 0.6239 -0.1407 0.5813 0.181 Uiso 1 1 calc R . .
H53B H 0.6948 -0.1341 0.5476 0.181 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
Sm1 N3 2.373(5) . ?
Sm1 O1 2.491(5) . ?
Sm1 N1 2.502(5) . ?
Sm1 N2 2.516(5) . ?
Sm1 O2 2.554(4) . ?
Sm1 N4 2.561(5) . ?
Sm1 C19 2.756(6) . ?
Sm1 C20 2.760(6) . ?
Sm1 N5 2.790(5) . ?
Sm1 C18 2.801(7) . ?
Sm1 C17 2.811(7) . ?
Sm2 N6 2.365(5) . ?
Sm2 O3 2.473(5) . ?
Sm2 N5 2.525(5) . ?
Sm2 N8 2.519(6) . ?
Sm2 N7 2.531(6) . ?
Sm2 O4 2.618(5) . ?
Sm2 C13 2.785(6) . ?
Sm2 C14 2.798(7) . ?
Sm2 C15 2.826(7) . ?
Sm2 N4 2.847(5) . ?
Sm2 C16 2.848(7) . ?
N1 C1 1.353(8) . ?
N1 C4 1.384(8) . ?
N2 C5 1.288(8) . ?
N2 C6 1.428(8) . ?
N3 C11 1.363(7) . ?
N3 C12 1.460(8) . ?
N4 C16 1.369(8) . ?
N4 C13 1.372(8) . ?
N5 C17 1.367(8) . ?
N5 C20 1.377(7) . ?
N6 C22 1.357(8) . ?
N6 C21 1.446(8) . ?
N7 C28 1.283(8) . ?
N7 C27 1.399(8) . ?
N8 C32 1.369(9) . ?
N8 C29 1.388(9) . ?
O1 C36 1.444(8) . ?
O1 C33 1.445(8) . ?
O2 C37 1.436(8) . ?
O2 C40 1.444(7) . ?
O3 C44 1.445(9) . ?
O3 C41 1.447(8) . ?
O4 C45 1.417(10) . ?
O4 C48 1.443(8) . ?
C1 C2 1.398(9) . ?
C2 C3 1.373(10) . ?
C3 C4 1.385(10) . ?
C4 C5 1.417(9) . ?
C6 C7 1.374(9) . ?
C6 C11 1.417(9) . ?
C7 C8 1.394(10) . ?
C8 C9 1.387(11) . ?
C9 C10 1.388(9) . ?
C10 C11 1.406(9) . ?
C12 C13 1.508(9) . ?
C12 C21 1.598(9) . ?
C13 C14 1.380(9) . ?
C14 C15 1.406(9) . ?
C15 C16 1.401(10) . ?
C17 C18 1.370(9) . ?
C18 C19 1.409(9) . ?
C19 C20 1.377(9) . ?
C20 C21 1.523(9) . ?
C22 C27 1.417(9) . ?
C22 C23 1.428(9) . ?
C23 C24 1.372(9) . ?
C24 C25 1.362(10) . ?
C25 C26 1.381(10) . ?
C26 C27 1.387(9) . ?
C28 C29 1.420(10) . ?
C29 C30 1.388(9) . ?
C30 C31 1.378(11) . ?
C31 C32 1.387(10) . ?
C33 C34 1.518(10) . ?
C34 C35 1.495(12) . ?
C35 C36 1.515(10) . ?
C37 C38 1.427(11) . ?
C38 C39 1.479(11) . ?
C39 C40 1.500(9) . ?
C41 C42 1.405(12) . ?
C42 C43 1.513(14) . ?
C43 C44 1.453(13) . ?
C45 C46 1.374(15) . ?
C46 C47 1.421(17) . ?
C47 C48 1.513(12) . ?
O5 C49 1.334(15) . ?
O5 C53 1.420(16) . ?
C49 C50 1.419(18) . ?
C50 C52 1.446(18) . ?
C52 C53 1.438(19) . ?
