#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:30:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178515 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061871.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_4061871
loop_
_publ_author_name
'Estler, F.'
'Eickerling, G.'
'Herdtweck, E.'
'Anwander, R.'
_publ_section_title
;
 Organorare-Earth Complexes Supported by Chelating Diamide Ligands
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C40 H61 N2 O Sc Si'
_chemical_formula_sum            'C40 H61 N2 O Sc Si'
_chemical_formula_weight         658.96
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.6789(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3658(1)
_cell_length_b                   16.5331(2)
_cell_length_c                   11.5392(1)
_cell_measurement_temperature    153(1)
_cell_volume                     1985.80(4)
_diffrn_ambient_temperature      153(1)
_exptl_crystal_density_diffrn    1.102
_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'
_cod_database_code               4061871
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Sc Sc Uani 0.33123(3) 0.17037(2) 0.72274(2) 1.000 0.0231(1) . .
Si Si Uani 0.07474(4) 0.27269(3) 0.80130(4) 1.000 0.0316(1) . .
O1 O Uani 0.49295(11) 0.24545(7) 0.83375(11) 1.000 0.0338(4) . .
N1 N Uani 0.32682(13) 0.15532(8) 0.54758(12) 1.000 0.0272(4) . .
N2 N Uani 0.35801(12) 0.05793(8) 0.80123(12) 1.000 0.0267(4) . .
C1 C Uani 0.37934(19) 0.07767(11) 0.52487(18) 1.000 0.0364(6) . .
C2 C Uani 0.51441(17) 0.06475(10) 0.62305(18) 1.000 0.0324(5) . .
C3 C Uani 0.6176(2) 0.09325(12) 0.5979(2) 1.000 0.0471(7) . .
C4 C Uani 0.7420(2) 0.08555(14) 0.6853(3) 1.000 0.0564(9) . .
C5 C Uani 0.7683(2) 0.04899(14) 0.7997(3) 1.000 0.0556(8) . .
C6 C Uani 0.66734(19) 0.02080(13) 0.8271(2) 1.000 0.0445(7) . .
C7 C Uani 0.54041(16) 0.02807(10) 0.74022(18) 1.000 0.0315(5) . .
C8 C Uani 0.43526(17) -0.00542(11) 0.77581(19) 1.000 0.0329(6) . .
C9 C Uani 0.26551(17) 0.20378(10) 0.43696(15) 1.000 0.0289(5) . .
C10 C Uani 0.32697(18) 0.27355(11) 0.41829(17) 1.000 0.0355(5) . .
C11 C Uani 0.2680(2) 0.31782(13) 0.3067(2) 1.000 0.0434(7) . .
C12 C Uani 0.1532(2) 0.29421(14) 0.2150(2) 1.000 0.0483(7) . .
C13 C Uani 0.0906(2) 0.22725(14) 0.23377(19) 1.000 0.0449(7) . .
C14 C Uani 0.14349(17) 0.18186(12) 0.34489(15) 1.000 0.0343(5) . .
C15 C Uani 0.28839(16) 0.02717(10) 0.87147(16) 1.000 0.0275(5) . .
C16 C Uani 0.17583(15) -0.01950(11) 0.81063(16) 1.000 0.0291(5) . .
C17 C Uani 0.11154(18) -0.04957(12) 0.88191(18) 1.000 0.0358(6) . .
C18 C Uani 0.1559(2) -0.03512(13) 1.01079(19) 1.000 0.0446(7) . .
C19 C Uani 0.2657(2) 0.01069(13) 1.06978(19) 1.000 0.0433(7) . .
C20 C Uani 0.33269(18) 0.04279(11) 1.00256(17) 1.000 0.0343(6) . .
C21 C Uani 0.06654(19) 0.11170(12) 0.36375(19) 1.000 0.0398(6) . .
C22 C Uani -0.0673(2) 0.13961(16) 0.3494(2) 1.000 0.0509(7) . .
C23 C Uani 0.0574(3) 0.04150(18) 0.2743(3) 1.000 0.0689(10) . .
C24 C Uani 0.4541(2) 0.30282(12) 0.5153(2) 1.000 0.0464(7) . .
C25 C Uani 0.5529(3) 0.3182(2) 0.4592(3) 1.000 0.0668(10) . .
C26 C Uani 0.4348(4) 0.37824(16) 0.5823(3) 1.000 0.0699(10) . .
C27 C Uani 0.12283(17) -0.03930(11) 0.67029(16) 1.000 0.0329(5) . .
C28 C Uani -0.0157(2) -0.01076(17) 0.6013(2) 1.000 0.0489(7) . .
C29 C Uani 0.1317(3) -0.12968(14) 0.6481(2) 1.000 0.0464(7) . .
C30 C Uani 0.4537(2) 0.09194(13) 1.07288(18) 1.000 0.0424(6) . .
C31 C Uani 0.5684(3) 0.0372(2) 1.1403(4) 1.000 0.0832(11) . .
C32 C Uani 0.4376(3) 0.1537(2) 1.1645(3) 1.000 0.0772(11) . .
C33 C Uani 0.15424(18) 0.23729(13) 0.70022(18) 1.000 0.0353(6) . .
C34 C Uani 0.0627(2) 0.18869(14) 0.9050(2) 1.000 0.0476(8) . .
C35 C Uani -0.0946(2) 0.30820(16) 0.7088(2) 1.000 0.0459(7) . .
C36 C Uani 0.1643(2) 0.36066(13) 0.9011(2) 1.000 0.0401(7) . .
C37 C Uani 0.4896(2) 0.30081(15) 0.9303(2) 1.000 0.0546(8) . .
C38 C Uani 0.6233(3) 0.3034(2) 1.0301(3) 1.000 0.0765(10) . .
C39 C Uani 0.7006(3) 0.2471(2) 0.9871(3) 1.000 0.0775(10) . .
C40 C Uani 0.6265(2) 0.24028(18) 0.8498(2) 1.000 0.0571(8) . .
H11 H Uiso 0.384(2) 0.0792(14) 0.442(2) 1.000 0.048(6) . .
H12 H Uiso 0.3221(19) 0.0291(14) 0.5285(19) 1.000 0.041(5) . .
H31 H Uiso 0.596(2) 0.1182(15) 0.512(2) 1.000 0.055(6) . .
H41 H Uiso 0.810(3) 0.1049(18) 0.668(3) 1.000 0.075(8) . .
H51 H Uiso 0.852(3) 0.0408(17) 0.865(3) 1.000 0.070(8) . .
H61 H Uiso 0.676(2) -0.0050(14) 0.908(2) 1.000 0.047(6) . .
H81 H Uiso 0.384(2) -0.0408(13) 0.709(2) 1.000 0.039(5) . .
H82 H Uiso 0.479(2) -0.0416(13) 0.850(2) 1.000 0.045(6) . .
H111 H Uiso 0.315(2) 0.3632(16) 0.298(2) 1.000 0.052(6) . .
H121 H Uiso 0.119(2) 0.3241(16) 0.143(2) 1.000 0.057(7) . .
H131 H Uiso 0.009(2) 0.2098(12) 0.1709(19) 1.000 0.038(5) . .
H171 H Uiso 0.0350(18) -0.0797(12) 0.8408(18) 1.000 0.030(5) . .
H181 H Uiso 0.1114(19) -0.0596(13) 1.0620(19) 1.000 0.040(5) . .
H191 H Uiso 0.295(2) 0.0246(13) 1.158(2) 1.000 0.042(5) . .
H211 H Uiso 0.1129(19) 0.0921(12) 0.450(2) 1.000 0.039(5) . .
H221 H Uiso -0.120(2) 0.0906(16) 0.366(2) 1.000 0.062(7) . .
H222 H Uiso -0.120(2) 0.1584(15) 0.261(2) 1.000 0.055(6) . .
H223 H Uiso -0.061(2) 0.1834(16) 0.409(2) 1.000 0.053(6) . .
H231 H Uiso 0.000(3) -0.0023(19) 0.293(3) 1.000 0.083(9) . .
H232 H Uiso 0.144(3) 0.020(2) 0.278(3) 1.000 0.082(9) . .
H233 H Uiso 0.005(3) 0.060(2) 0.186(4) 1.000 0.105(11) . .
H241 H Uiso 0.4859(19) 0.2612(13) 0.5794(19) 1.000 0.039(5) . .
H251 H Uiso 0.639(3) 0.3336(19) 0.530(3) 1.000 0.089(9) . .
H252 H Uiso 0.524(3) 0.364(2) 0.394(3) 1.000 0.087(9) . .
H253 H Uiso 0.570(2) 0.2652(18) 0.420(2) 1.000 0.068(8) . .
H261 H Uiso 0.521(3) 0.3941(17) 0.640(3) 1.000 0.074(8) . .
H262 H Uiso 0.368(3) 0.368(2) 0.625(3) 1.000 0.097(11) . .
H263 H Uiso 0.393(2) 0.4169(18) 0.517(3) 1.000 0.070(8) . .
H271 H Uiso 0.1736(16) -0.0139(10) 0.6353(15) 1.000 0.018(4) . .
H281 H Uiso -0.0428(19) -0.0244(13) 0.512(2) 1.000 0.043(6) . .
H282 H Uiso -0.023(2) 0.0476(19) 0.615(3) 1.000 0.070(8) . .
H283 H Uiso -0.071(2) -0.0325(13) 0.6345(19) 1.000 0.036(5) . .
H291 H Uiso 0.101(2) -0.1400(14) 0.562(2) 1.000 0.051(6) . .
H292 H Uiso 0.087(3) -0.1574(17) 0.680(2) 1.000 0.060(8) . .
H293 H Uiso 0.218(3) -0.1504(16) 0.685(2) 1.000 0.061(7) . .
H301 H Uiso 0.469(2) 0.1251(14) 1.008(2) 1.000 0.045(6) . .
H311 H Uiso 0.637(3) 0.071(2) 1.180(3) 1.000 0.101(11) . .
H312 H Uiso 0.587(4) -0.007(3) 1.089(4) 1.000 0.120(14) . .
H313 H Uiso 0.547(3) 0.007(2) 1.211(3) 1.000 0.093(10) . .
H321 H Uiso 0.353(5) 0.199(3) 1.112(4) 1.000 0.160(18) . .
H322 H Uiso 0.517(3) 0.188(2) 1.196(3) 1.000 0.083(9) . .
H323 H Uiso 0.429(3) 0.123(2) 1.227(3) 1.000 0.101(12) . .
H331 H Uiso 0.161(2) 0.2812(16) 0.646(2) 1.000 0.062(7) . .
H332 H Uiso 0.099(2) 0.1999(15) 0.645(2) 1.000 0.053(6) . .
H341 H Uiso -0.004(3) 0.1982(15) 0.936(2) 1.000 0.065(7) . .
H342 H Uiso 0.143(2) 0.1805(16) 0.972(2) 1.000 0.056(6) . .
H343 H Uiso 0.051(3) 0.1354(18) 0.865(3) 1.000 0.069(8) . .
H351 H Uiso -0.135(3) 0.3201(17) 0.769(3) 1.000 0.071(8) . .
H352 H Uiso -0.146(3) 0.266(2) 0.660(3) 1.000 0.083(9) . .
H353 H Uiso -0.098(2) 0.3542(16) 0.656(2) 1.000 0.054(7) . .
H361 H Uiso 0.119(2) 0.3885(16) 0.935(2) 1.000 0.058(7) . .
H362 H Uiso 0.191(2) 0.3985(16) 0.853(2) 1.000 0.054(7) . .
H363 H Uiso 0.236(2) 0.3437(14) 0.970(2) 1.000 0.047(6) . .
H371 H Uiso 0.418(3) 0.2787(17) 0.959(2) 1.000 0.069(7) . .
H372 H Uiso 0.468(3) 0.3502(18) 0.880(3) 1.000 0.071(8) . .
H381 H Uiso 0.627(4) 0.288(3) 1.124(5) 1.000 0.169(18) . .
H382 H Uiso 0.649(4) 0.360(2) 1.014(4) 1.000 0.113(12) . .
H391 H Uiso 0.778(3) 0.267(2) 1.000(3) 1.000 0.089(10) . .
H392 H Uiso 0.703(5) 0.191(4) 1.022(6) 1.000 0.21(3) . .
H401 H Uiso 0.656(4) 0.298(3) 0.805(4) 1.000 0.131(14) . .
H402 H Uiso 0.632(2) 0.1918(18) 0.811(2) 1.000 0.067(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc O1 2.1608(13) . . yes
Sc N1 2.0170(13) . . yes
Sc N2 2.0365(13) . . yes
Sc C33 2.218(2) . . yes
Si C33 1.835(2) . . yes
Si C34 1.874(2) . . yes
Si C35 1.881(2) . . yes
Si C36 1.880(2) . . yes
O1 C37 1.454(3) . . yes
O1 C40 1.456(3) . . yes
N1 C1 1.483(2) . . yes
N1 C9 1.429(2) . . yes
N2 C8 1.470(2) . . yes
N2 C15 1.434(2) . . yes
C1 C2 1.513(3) . . no
C2 C3 1.398(3) . . no
C2 C7 1.401(3) . . no
C3 C4 1.374(4) . . no
C4 C5 1.371(4) . . no
C5 C6 1.388(4) . . no
C6 C7 1.393(3) . . no
C7 C8 1.516(3) . . no
C9 C10 1.409(3) . . no
C9 C14 1.414(3) . . no
C10 C11 1.396(3) . . no
C10 C24 1.509(3) . . no
C11 C12 1.366(3) . . no
C12 C13 1.379(3) . . no
C13 C14 1.396(3) . . no
C14 C21 1.520(3) . . no
C15 C16 1.415(3) . . no
C15 C20 1.413(2) . . no
C16 C17 1.393(3) . . no
C16 C27 1.520(2) . . no
C17 C18 1.386(3) . . no
C18 C19 1.383(3) . . no
C19 C20 1.392(3) . . no
C20 C30 1.521(3) . . no
C21 C22 1.534(3) . . no
C21 C23 1.529(4) . . no
C24 C25 1.526(4) . . no
C24 C26 1.529(4) . . no
C27 C28 1.526(3) . . no
C27 C29 1.526(3) . . no
C30 C31 1.520(4) . . no
C30 C32 1.533(4) . . no
C37 C38 1.494(4) . . no
C38 C39 1.495(5) . . no
C39 C40 1.470(4) . . no
C1 H11 0.98(2) . . no
C1 H12 1.04(2) . . no
C3 H31 1.01(2) . . no
C4 H41 0.93(4) . . no
C5 H51 0.96(3) . . no
C6 H61 0.99(2) . . no
C8 H81 0.96(2) . . no
C8 H82 1.00(2) . . no
C11 H111 0.95(3) . . no
C12 H121 0.91(2) . . no
C13 H131 0.96(2) . . no
C17 H171 0.95(2) . . no
C18 H181 1.00(2) . . no
C19 H191 0.96(2) . . no
C21 H211 0.98(2) . . no
C22 H221 1.07(3) . . no
C22 H222 1.00(2) . . no
C22 H223 0.98(2) . . no
C23 H231 1.05(3) . . no
C23 H232 1.03(4) . . no
C23 H233 1.00(4) . . no
C24 H241 0.97(2) . . no
C25 H251 1.02(3) . . no
C25 H252 1.02(3) . . no
C25 H253 1.04(3) . . no
C26 H261 0.97(4) . . no
C26 H262 1.07(4) . . no
C26 H263 0.96(3) . . no
C27 H271 0.927(19) . . no
C28 H281 0.98(2) . . no
C28 H282 0.99(3) . . no
C28 H283 0.93(2) . . no
C29 H291 0.93(2) . . no
C29 H292 0.87(3) . . no
C29 H293 0.96(3) . . no
C30 H301 1.00(2) . . no
C31 H311 0.92(4) . . no
C31 H312 1.01(5) . . no
C31 H313 1.06(3) . . no
C32 H321 1.18(5) . . no
C32 H322 1.00(4) . . no
C32 H323 0.92(3) . . no
C33 H331 0.98(2) . . no
C33 H332 0.93(2) . . no
C34 H341 0.97(3) . . no
C34 H342 0.94(2) . . no
C34 H343 0.98(3) . . no
C35 H351 0.99(3) . . no
C35 H352 0.94(3) . . no
C35 H353 0.97(2) . . no
C36 H361 0.89(2) . . no
C36 H362 0.96(2) . . no
C36 H363 0.92(2) . . no
C37 H371 1.06(3) . . no
C37 H372 0.97(3) . . no
C38 H381 1.10(5) . . no
C38 H382 1.02(4) . . no
C39 H391 0.89(4) . . no
C39 H392 1.01(7) . . no
C40 H401 1.20(5) . . no
C40 H402 0.93(3) . . no
