#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:35:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180111 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/09/7100902.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_7100902
loop_
_publ_author_name
'Andreas Kempter'
'Christian Gemel'
'Roland Fischer'
_publ_section_title
;
The Al(I) Bis-Imimidinate Al(DDP) as a metalloid
NHC type ligand for Pd(0) complexes and clusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b518065a
_journal_year                    2006
_chemical_formula_sum            'C45 H77 Al N2 O2 Pd2 Si4'
_chemical_formula_weight         1030.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.833(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1864(18)
_cell_length_b                   13.1927(9)
_cell_length_c                   21.8095(17)
_cell_measurement_temperature    97(2)
_cell_volume                     5618.2(8)
_diffrn_ambient_temperature      97(2)
_exptl_crystal_density_diffrn    1.218
_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/c'
_cod_database_code               7100902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Al Al 0.70392(9) -0.50786(13) 0.33903(9) 0.0128(4) Uani 1 1 d . . .
Pd1 Pd 0.74996(3) -0.66661(4) 0.39414(2) 0.01622(14) Uani 1 1 d . . .
N1 N 0.7622(2) -0.4269(4) 0.3091(2) 0.0158(12) Uani 1 1 d . . .
C1 C 0.7390(3) -0.3454(4) 0.2701(3) 0.0164(14) Uani 1 1 d . . .
O1 O 0.7828(2) -0.8955(3) 0.4747(2) 0.0248(11) Uani 1 1 d . . .
Pd2 Pd 0.70021(3) -0.50377(4) 0.44952(2) 0.01704(14) Uani 1 1 d . . .
N2 N 0.6219(3) -0.4782(3) 0.2617(2) 0.0151(12) Uani 1 1 d . . .
C2 C 0.6694(3) -0.3225(4) 0.2400(3) 0.0174(14) Uani 1 1 d . . .
H2A H 0.6580 -0.2552 0.2240 0.021 Uiso 1 1 calc R . .
O2 O 0.7284(3) -0.3677(3) 0.5992(2) 0.0381(14) Uani 1 1 d . . .
C3 C 0.6144(3) -0.3880(4) 0.2309(3) 0.0162(14) Uani 1 1 d . . .
C4 C 0.7872(3) -0.2745(5) 0.2554(4) 0.0284(17) Uani 1 1 d . . .
H4A H 0.8344 -0.2977 0.2788 0.043 Uiso 1 1 calc R . .
H4B H 0.7823 -0.2060 0.2703 0.043 Uiso 1 1 calc R . .
H4C H 0.7761 -0.2737 0.2074 0.043 Uiso 1 1 calc R . .
C5 C 0.5438(3) -0.3527(5) 0.1841(3) 0.0242(16) Uani 1 1 d . . .
H5A H 0.5098 -0.4046 0.1815 0.036 Uiso 1 1 calc R . .
H5B H 0.5439 -0.3413 0.1397 0.036 Uiso 1 1 calc R . .
H5C H 0.5323 -0.2893 0.2008 0.036 Uiso 1 1 calc R . .
C6 C 0.8350(3) -0.4524(5) 0.3306(3) 0.0204(15) Uani 1 1 d . . .
C7 C 0.8840(3) -0.3994(5) 0.3830(4) 0.0295(18) Uani 1 1 d . . .
C8 C 0.9532(4) -0.4288(6) 0.4011(4) 0.038(2) Uani 1 1 d . . .
H8A H 0.9881 -0.3939 0.4361 0.046 Uiso 1 1 calc R . .
C9 C 0.9710(4) -0.5069(6) 0.3691(4) 0.046(2) Uani 1 1 d . . .
H9A H 1.0178 -0.5247 0.3817 0.056 Uiso 1 1 calc R . .
C10 C 0.9212(4) -0.5594(6) 0.3186(4) 0.0349(19) Uani 1 1 d . . .
H10A H 0.9340 -0.6142 0.2976 0.042 Uiso 1 1 calc R . .
Si11 Si 0.85740(9) -0.83923(13) 0.49748(9) 0.0204(4) Uani 1 1 d . . .
C11 C 0.8525(4) -0.5336(5) 0.2981(3) 0.0265(17) Uani 1 1 d . . .
Si12 Si 0.71860(9) -0.91401(13) 0.40328(9) 0.0192(4) Uani 1 1 d . . .
C12 C 0.8677(4) -0.3171(5) 0.4222(4) 0.037(2) Uani 1 1 d . . .
H12A H 0.8192 -0.2957 0.3972 0.045 Uiso 1 1 calc R . .
C13 C 0.8738(4) -0.3579(6) 0.4894(4) 0.049(2) Uani 1 1 d . . .
H13A H 0.8441 -0.4173 0.4828 0.073 Uiso 1 1 calc R . .
H13B H 0.8598 -0.3053 0.5133 0.073 Uiso 1 1 calc R . .
H13C H 0.9214 -0.3773 0.5154 0.073 Uiso 1 1 calc R . .
C14 C 0.9140(5) -0.2225(6) 0.4323(5) 0.071(3) Uani 1 1 d . . .
H14A H 0.9092 -0.1954 0.3889 0.106 Uiso 1 1 calc R . .
H14B H 0.9618 -0.2414 0.4577 0.106 Uiso 1 1 calc R . .
H14C H 0.9001 -0.1707 0.4568 0.106 Uiso 1 1 calc R . .
C15 C 0.7995(4) -0.5892(5) 0.2409(3) 0.0251(16) Uani 1 1 d . . .
H15A H 0.7566 -0.5919 0.2496 0.030 Uiso 1 1 calc R . .
C16 C 0.8200(4) -0.6979(5) 0.2340(4) 0.039(2) Uani 1 1 d . . .
H16A H 0.8304 -0.7339 0.2761 0.058 Uiso 1 1 calc R . .
H16B H 0.8607 -0.6977 0.2230 0.058 Uiso 1 1 calc R . .
H16C H 0.7823 -0.7320 0.1986 0.058 Uiso 1 1 calc R . .
C17 C 0.7830(4) -0.5313(6) 0.1751(4) 0.041(2) Uani 1 1 d . . .
H17A H 0.7695 -0.4617 0.1800 0.062 Uiso 1 1 calc R . .
H17B H 0.7454 -0.5653 0.1394 0.062 Uiso 1 1 calc R . .
H17C H 0.8237 -0.5301 0.1640 0.062 Uiso 1 1 calc R . .
C18 C 0.5628(3) -0.5457(5) 0.2336(3) 0.0188(15) Uani 1 1 d . . .
C19 C 0.5543(3) -0.5995(4) 0.1751(3) 0.0196(15) Uani 1 1 d . . .
C20 C 0.4941(4) -0.6560(5) 0.1456(3) 0.0287(17) Uani 1 1 d . . .
H20A H 0.4861 -0.6914 0.1054 0.034 Uiso 1 1 calc R . .
Si21 Si 0.74217(10) -0.48937(13) 0.61123(9) 0.0220(4) Uani 1 1 d . . .
C21 C 0.4457(4) -0.6613(5) 0.1742(4) 0.0307(18) Uani 1 1 d . . .
H21A H 0.4049 -0.6993 0.1530 0.037 Uiso 1 1 calc R . .
Si22 Si 0.68733(11) -0.29283(14) 0.53716(9) 0.0274(5) Uani 1 1 d . . .
C22 C 0.4566(3) -0.6127(5) 0.2320(4) 0.0240(16) Uani 1 1 d . . .
H22A H 0.4238 -0.6192 0.2516 0.029 Uiso 1 1 calc R . .
C23 C 0.5147(3) -0.5533(4) 0.2636(3) 0.0180(15) Uani 1 1 d . . .
C24 C 0.6049(4) -0.5971(5) 0.1420(3) 0.0246(16) Uani 1 1 d . . .
H24A H 0.6462 -0.5586 0.1714 0.029 Uiso 1 1 calc R . .
C25 C 0.6279(4) -0.7045(5) 0.1328(4) 0.038(2) Uani 1 1 d . . .
H25A H 0.6467 -0.7389 0.1760 0.057 Uiso 1 1 calc R . .
H25B H 0.6631 -0.7003 0.1141 0.057 Uiso 1 1 calc R . .
H25C H 0.5885 -0.7427 0.1024 0.057 Uiso 1 1 calc R . .
C26 C 0.5761(5) -0.5442(6) 0.0741(4) 0.049(2) Uani 1 1 d . . .
H26A H 0.5620 -0.4751 0.0795 0.073 Uiso 1 1 calc R . .
H26B H 0.5364 -0.5821 0.0439 0.073 Uiso 1 1 calc R . .
H26C H 0.6114 -0.5416 0.0555 0.073 Uiso 1 1 calc R . .
C27 C 0.5220(3) -0.4978(5) 0.3265(3) 0.0252(16) Uani 1 1 d . . .
H27A H 0.5676 -0.4630 0.3439 0.030 Uiso 1 1 calc R . .
C28 C 0.5198(4) -0.5704(5) 0.3800(4) 0.0356(19) Uani 1 1 d . . .
H28A H 0.5557 -0.6218 0.3888 0.053 Uiso 1 1 calc R . .
H28B H 0.4750 -0.6036 0.3646 0.053 Uiso 1 1 calc R . .
H28C H 0.5274 -0.5326 0.4209 0.053 Uiso 1 1 calc R . .
C29 C 0.4661(4) -0.4165(5) 0.3137(4) 0.043(2) Uani 1 1 d . . .
H29A H 0.4677 -0.3690 0.2798 0.064 Uiso 1 1 calc R . .
H29B H 0.4741 -0.3797 0.3551 0.064 Uiso 1 1 calc R . .
H29C H 0.4211 -0.4492 0.2982 0.064 Uiso 1 1 calc R . .
C101 C 0.6576(4) -0.7376(5) 0.3239(3) 0.0276(17) Uani 1 1 d . . .
H10B H 0.6200 -0.7483 0.3395 0.033 Uiso 1 1 calc R . .
H10C H 0.6416 -0.7139 0.2773 0.033 Uiso 1 1 calc R . .
C102 C 0.7099(3) -0.8104(4) 0.3435(3) 0.0198(15) Uani 1 1 d . . .
H10D H 0.7270 -0.8281 0.3080 0.024 Uiso 1 1 calc R . .
C103 C 0.8542(3) -0.6277(5) 0.4614(3) 0.0209(15) Uani 1 1 d . . .
H10E H 0.8789 -0.5791 0.4441 0.025 Uiso 1 1 calc R . .
H10F H 0.8612 -0.6149 0.5084 0.025 Uiso 1 1 calc R . .
C104 C 0.8556(3) -0.7294(5) 0.4434(3) 0.0198(15) Uani 1 1 d . . .
H10G H 0.8796 -0.7414 0.4126 0.024 Uiso 1 1 calc R . .
C111 C 0.9191(4) -0.9353(5) 0.4906(5) 0.044(2) Uani 1 1 d . . .
H11A H 0.9206 -0.9936 0.5190 0.066 Uiso 1 1 calc R . .
H11B H 0.9648 -0.9051 0.5050 0.066 Uiso 1 1 calc R . .
H11C H 0.9043 -0.9577 0.4443 0.066 Uiso 1 1 calc R . .
C112 C 0.8844(4) -0.8004(5) 0.5857(3) 0.0338(19) Uani 1 1 d . . .
H11D H 0.8522 -0.7500 0.5896 0.051 Uiso 1 1 calc R . .
H11E H 0.9304 -0.7710 0.6012 0.051 Uiso 1 1 calc R . .
H11F H 0.8848 -0.8598 0.6128 0.051 Uiso 1 1 calc R . .
C121 C 0.6398(3) -0.9271(5) 0.4208(4) 0.0305(17) Uani 1 1 d . . .
H12B H 0.6312 -0.8635 0.4395 0.046 Uiso 1 1 calc R . .
H12C H 0.6459 -0.9822 0.4527 0.046 Uiso 1 1 calc R . .
H12D H 0.6008 -0.9423 0.3794 0.046 Uiso 1 1 calc R . .
C122 C 0.7350(4) -1.0346(5) 0.3682(4) 0.0281(17) Uani 1 1 d . . .
H12E H 0.7764 -1.0277 0.3587 0.042 Uiso 1 1 calc R . .
H12F H 0.6959 -1.0503 0.3269 0.042 Uiso 1 1 calc R . .
H12G H 0.7414 -1.0895 0.4003 0.042 Uiso 1 1 calc R . .
C201 C 0.7059(4) -0.6420(5) 0.5074(3) 0.0247(16) Uani 1 1 d . . .
H20B H 0.6710 -0.6946 0.4858 0.030 Uiso 1 1 calc R . .
H20C H 0.7522 -0.6700 0.5321 0.030 Uiso 1 1 calc R . .
C202 C 0.6854(3) -0.5608(5) 0.5382(3) 0.0218(15) Uani 1 1 d . . .
H20D H 0.6365 -0.5638 0.5334 0.026 Uiso 1 1 calc R . .
C203 C 0.6868(4) -0.3534(4) 0.4081(3) 0.0214(15) Uani 1 1 d . . .
H20E H 0.7286 -0.3114 0.4200 0.026 Uiso 1 1 calc R . .
H20F H 0.6550 -0.3464 0.3610 0.026 Uiso 1 1 calc R . .
C204 C 0.6566(4) -0.3585(4) 0.4559(3) 0.0234(16) Uani 1 1 d . . .
H20G H 0.6054 -0.3596 0.4344 0.028 Uiso 1 1 calc R . .
C211 C 0.8336(4) -0.5148(6) 0.6275(4) 0.044(2) Uani 1 1 d . . .
H21B H 0.8424 -0.4982 0.5878 0.066 Uiso 1 1 calc R . .
H21C H 0.8437 -0.5866 0.6385 0.066 Uiso 1 1 calc R . .
H21D H 0.8629 -0.4730 0.6649 0.066 Uiso 1 1 calc R . .
C212 C 0.7236(4) -0.5197(6) 0.6854(4) 0.042(2) Uani 1 1 d . . .
H21E H 0.6753 -0.5056 0.6760 0.063 Uiso 1 1 calc R . .
H21F H 0.7526 -0.4781 0.7230 0.063 Uiso 1 1 calc R . .
H21G H 0.7331 -0.5916 0.6965 0.063 Uiso 1 1 calc R . .
C221 C 0.6100(5) -0.2465(9) 0.5491(4) 0.083(4) Uani 1 1 d . . .
H22B H 0.5803 -0.3041 0.5478 0.125 Uiso 1 1 calc R . .
H22C H 0.5851 -0.1987 0.5135 0.125 Uiso 1 1 calc R . .
H22D H 0.6239 -0.2124 0.5922 0.125 Uiso 1 1 calc R . .
C222 C 0.7438(6) -0.1832(6) 0.5397(5) 0.071(3) Uani 1 1 d . . .
H22E H 0.7847 -0.2075 0.5335 0.107 Uiso 1 1 calc R . .
H22F H 0.7575 -0.1490 0.5828 0.107 Uiso 1 1 calc R . .
H22G H 0.7189 -0.1355 0.5040 0.107 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
Al N1 1.929(5) . ?
Al N2 1.935(5) . ?
Al Pd1 2.4234(18) . ?
Al Pd2 2.4419(18) . ?
Pd1 C101 2.173(6) . ?
Pd1 C103 2.186(6) . ?
Pd1 C102 2.193(6) . ?
Pd1 C104 2.232(6) . ?
Pd1 Pd2 2.8589(7) . ?
N1 C1 1.340(7) . ?
N1 C6 1.465(8) . ?
C1 C2 1.395(9) . ?
C1 C4 1.509(8) . ?
O1 Si11 1.638(5) . ?
O1 Si12 1.641(5) . ?
Pd2 C203 2.153(6) . ?
Pd2 C204 2.155(6) . ?
Pd2 C201 2.194(6) . ?
Pd2 C202 2.209(6) . ?
N2 C3 1.345(7) . ?
N2 C18 1.462(8) . ?
C2 C3 1.402(8) . ?
O2 Si22 1.627(5) . ?
O2 Si21 1.635(5) . ?
C3 C5 1.519(8) . ?
C6 C7 1.397(9) . ?
C6 C11 1.412(9) . ?
C7 C8 1.417(10) . ?
C7 C12 1.502(10) . ?
C8 C9 1.377(11) . ?
C9 C10 1.379(11) . ?
C10 C11 1.387(10) . ?
Si11 C112 1.853(7) . ?
Si11 C104 1.859(6) . ?
Si11 C111 1.869(7) . ?
C11 C15 1.507(10) . ?
Si12 C102 1.849(6) . ?
Si12 C122 1.856(6) . ?
Si12 C121 1.860(7) . ?
C12 C13 1.519(11) . ?
C12 C14 1.549(10) . ?
C15 C16 1.522(9) . ?
C15 C17 1.542(9) . ?
C18 C19 1.409(9) . ?
C18 C23 1.412(9) . ?
C19 C20 1.400(9) . ?
C19 C24 1.509(9) . ?
C20 C21 1.392(10) . ?
Si21 C202 1.840(7) . ?
Si21 C212 1.851(7) . ?
Si21 C211 1.860(8) . ?
C21 C22 1.351(9) . ?
Si22 C204 1.850(7) . ?
Si22 C221 1.858(9) . ?
Si22 C222 1.864(9) . ?
C22 C23 1.396(9) . ?
C23 C27 1.510(9) . ?
C24 C26 1.533(10) . ?
C24 C25 1.536(9) . ?
C27 C28 1.524(9) . ?
C27 C29 1.540(9) . ?
C101 C102 1.401(9) . ?
C103 C104 1.401(9) . ?
C201 C202 1.420(9) . ?
C203 C204 1.420(9) . ?
