#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:34:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178521 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/25/4062587.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_4062587
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034302w
_journal_year                    2004
_chemical_formula_sum            'C39 H44 Al N2 P'
_chemical_formula_weight         598.71
_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                 101.6354(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0811(7)
_cell_length_b                   14.7741(9)
_cell_length_c                   19.7917(12)
_cell_measurement_temperature    193(2)
_cell_volume                     3460.0(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.149
_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               4062587
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
P P 0.51108(5) 0.09183(4) 0.15796(3) 0.02821(16) Uani 1 1 d . . .
Al Al 0.38122(6) 0.20811(5) 0.23489(3) 0.03157(19) Uani 1 1 d . . .
H1 H 0.372(2) 0.3004(17) 0.1993(13) 0.041(7) Uiso 1 1 d . . .
H2 H 0.374(2) 0.2076(17) 0.3113(13) 0.041(7) Uiso 1 1 d . . .
N1 N 0.51755(16) 0.14633(12) 0.22956(9) 0.0296(4) Uani 1 1 d . . .
N2 N 0.27441(16) 0.12863(12) 0.18246(9) 0.0297(4) Uani 1 1 d . . .
C1 C 0.39318(19) 0.01732(15) 0.13942(10) 0.0294(5) Uani 1 1 d . . .
C2 C 0.28566(19) 0.04834(15) 0.14887(10) 0.0295(5) Uani 1 1 d . . .
C3 C 0.1918(2) -0.00648(16) 0.12067(12) 0.0376(5) Uani 1 1 d . . .
H3 H 0.1181 0.0125 0.1244 0.045 Uiso 1 1 calc R . .
C4 C 0.2050(2) -0.08705(17) 0.08788(13) 0.0431(6) Uani 1 1 d . . .
H4 H 0.1400 -0.1221 0.0694 0.052 Uiso 1 1 calc R . .
C5 C 0.3102(2) -0.11797(17) 0.08130(12) 0.0426(6) Uani 1 1 d . . .
H5 H 0.3180 -0.1742 0.0594 0.051 Uiso 1 1 calc R . .
C6 C 0.4031(2) -0.06590(16) 0.10697(11) 0.0362(5) Uani 1 1 d . . .
H6 H 0.4758 -0.0866 0.1027 0.043 Uiso 1 1 calc R . .
C11 C 0.63890(19) 0.03111(15) 0.15557(11) 0.0325(5) Uani 1 1 d . . .
C12 C 0.6760(2) -0.03817(17) 0.20260(13) 0.0405(6) Uani 1 1 d . . .
H12 H 0.6318 -0.0546 0.2353 0.049 Uiso 1 1 calc R . .
C13 C 0.7760(2) -0.08306(19) 0.20221(14) 0.0470(6) Uani 1 1 d . . .
H13 H 0.8010 -0.1295 0.2349 0.056 Uiso 1 1 calc R . .
C14 C 0.8394(2) -0.0602(2) 0.15415(15) 0.0524(7) Uani 1 1 d . . .
H14 H 0.9084 -0.0910 0.1538 0.063 Uiso 1 1 calc R . .
C15 C 0.8033(3) 0.0074(2) 0.10644(15) 0.0591(8) Uani 1 1 d . . .
H15 H 0.8471 0.0225 0.0733 0.071 Uiso 1 1 calc R . .
C16 C 0.7041(2) 0.05275(19) 0.10684(13) 0.0449(6) Uani 1 1 d . . .
H16 H 0.6797 0.0990 0.0739 0.054 Uiso 1 1 calc R . .
C21 C 0.4881(2) 0.17099(15) 0.08685(11) 0.0313(5) Uani 1 1 d . . .
C22 C 0.4244(2) 0.14530(16) 0.02291(11) 0.0357(5) Uani 1 1 d . . .
H22 H 0.3889 0.0876 0.0176 0.043 Uiso 1 1 calc R . .
C23 C 0.4127(2) 0.20378(17) -0.03298(12) 0.0404(6) Uani 1 1 d . . .
H23 H 0.3683 0.1864 -0.0763 0.048 Uiso 1 1 calc R . .
C24 C 0.4652(2) 0.28670(18) -0.02589(12) 0.0468(7) Uani 1 1 d . . .
H24 H 0.4586 0.3259 -0.0646 0.056 Uiso 1 1 calc R . .
C25 C 0.5275(3) 0.31323(19) 0.03716(13) 0.0518(7) Uani 1 1 d . . .
H25 H 0.5631 0.3709 0.0419 0.062 Uiso 1 1 calc R . .
C26 C 0.5384(2) 0.25611(18) 0.09376(12) 0.0443(6) Uani 1 1 d . . .
H26 H 0.5804 0.2751 0.1373 0.053 Uiso 1 1 calc R . .
C31 C 0.59633(19) 0.12553(15) 0.29325(11) 0.0318(5) Uani 1 1 d . . .
C32 C 0.5726(2) 0.05667(16) 0.33714(11) 0.0362(5) Uani 1 1 d . . .
C33 C 0.6492(3) 0.04308(18) 0.39951(13) 0.0494(7) Uani 1 1 d . . .
H33 H 0.6341 -0.0034 0.4296 0.059 Uiso 1 1 calc R . .
C34 C 0.7452(3) 0.09415(19) 0.41896(14) 0.0549(8) Uani 1 1 d . . .
C35 C 0.7660(2) 0.16110(19) 0.37454(14) 0.0498(7) Uani 1 1 d . . .
H35 H 0.8328 0.1963 0.3870 0.060 Uiso 1 1 calc R . .
C36 C 0.6930(2) 0.17873(17) 0.31242(12) 0.0381(6) Uani 1 1 d . . .
C37 C 0.4700(2) -0.00193(17) 0.32044(13) 0.0436(6) Uani 1 1 d . . .
H37A H 0.4220 0.0090 0.3540 0.052 Uiso 1 1 calc R . .
H37B H 0.4929 -0.0657 0.3223 0.052 Uiso 1 1 calc R . .
H37C H 0.4279 0.0124 0.2740 0.052 Uiso 1 1 calc R . .
C38 C 0.8251(4) 0.0797(2) 0.48787(18) 0.0894(14) Uani 1 1 d . . .
H38A H 0.8256 0.1338 0.5165 0.107 Uiso 1 1 calc R . .
H38B H 0.9015 0.0683 0.4802 0.107 Uiso 1 1 calc R . .
H38C H 0.7997 0.0275 0.5113 0.107 Uiso 1 1 calc R . .
C39 C 0.7164(2) 0.2557(2) 0.26738(14) 0.0497(7) Uani 1 1 d . . .
H39A H 0.7881 0.2847 0.2884 0.060 Uiso 1 1 calc R . .
H39B H 0.6551 0.3002 0.2627 0.060 Uiso 1 1 calc R . .
H39C H 0.7213 0.2324 0.2217 0.060 Uiso 1 1 calc R . .
C41 C 0.1609(2) 0.16083(16) 0.17934(12) 0.0354(5) Uani 1 1 d . . .
C42 C 0.1028(2) 0.14020(18) 0.23241(13) 0.0444(6) Uani 1 1 d . . .
C43 C -0.0042(3) 0.1761(2) 0.22799(18) 0.0677(9) Uani 1 1 d . . .
H43 H -0.0448 0.1624 0.2631 0.081 Uiso 1 1 calc R . .
C44 C -0.0532(3) 0.2308(3) 0.1744(2) 0.0874(13) Uani 1 1 d . . .
H44 H -0.1265 0.2550 0.1727 0.105 Uiso 1 1 calc R . .
C45 C 0.0041(3) 0.2504(2) 0.12316(19) 0.0724(10) Uani 1 1 d . . .
H45 H -0.0301 0.2887 0.0862 0.087 Uiso 1 1 calc R . .
C46 C 0.1102(2) 0.21593(18) 0.12398(14) 0.0445(6) Uani 1 1 d . . .
C47 C 0.1535(3) 0.0804(2) 0.29262(13) 0.0504(7) Uani 1 1 d . . .
H47 H 0.2335 0.0676 0.2892 0.060 Uiso 1 1 calc R . .
C48 C 0.0923(3) -0.0103(2) 0.29073(17) 0.0758(10) Uani 1 1 d . . .
H48A H 0.1280 -0.0470 0.3304 0.091 Uiso 1 1 calc R . .
H48B H 0.0968 -0.0423 0.2480 0.091 Uiso 1 1 calc R . .
H48C H 0.0129 0.0002 0.2926 0.091 Uiso 1 1 calc R . .
C49 C 0.1561(4) 0.1268(3) 0.36141(16) 0.0861(12) Uani 1 1 d . . .
H49A H 0.1907 0.0863 0.3990 0.103 Uiso 1 1 calc R . .
H49B H 0.0788 0.1415 0.3659 0.103 Uiso 1 1 calc R . .
H49C H 0.2006 0.1827 0.3637 0.103 Uiso 1 1 calc R . .
C50 C 0.1684(2) 0.23722(19) 0.06471(13) 0.0469(7) Uani 1 1 d . . .
H50 H 0.2456 0.2096 0.0757 0.056 Uiso 1 1 calc R . .
C51 C 0.1057(3) 0.1958(2) -0.00213(16) 0.0649(9) Uani 1 1 d . . .
H51A H 0.1459 0.2098 -0.0392 0.078 Uiso 1 1 calc R . .
H51B H 0.0291 0.2209 -0.0136 0.078 Uiso 1 1 calc R . .
H51C H 0.1016 0.1301 0.0032 0.078 Uiso 1 1 calc R . .
C52 C 0.1825(3) 0.3382(2) 0.05631(16) 0.0624(8) Uani 1 1 d . . .
H52A H 0.2216 0.3495 0.0183 0.075 Uiso 1 1 calc R . .
H52B H 0.2269 0.3634 0.0991 0.075 Uiso 1 1 calc R . .
H52C H 0.1080 0.3671 0.0461 0.075 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
P N1 1.6181(17) . ?
P C1 1.779(2) . ?
P C11 1.795(2) . ?
P C21 1.808(2) . ?
Al N2 1.8921(19) . ?
Al N1 1.904(2) . ?
Al H1 1.53(2) . ?
Al H2 1.53(2) . ?
N1 C31 1.451(3) . ?
N2 C2 1.380(3) . ?
N2 C41 1.441(3) . ?
C1 C6 1.403(3) . ?
C1 C2 1.425(3) . ?
C2 C3 1.413(3) . ?
C3 C4 1.380(3) . ?
C4 C5 1.381(4) . ?
C5 C6 1.371(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.400(3) . ?
C12 C13 1.380(4) . ?
C13 C14 1.379(4) . ?
C14 C15 1.383(4) . ?
C15 C16 1.374(4) . ?
C21 C26 1.391(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.373(4) . ?
C24 C25 1.378(4) . ?
C25 C26 1.387(3) . ?
C31 C36 1.396(3) . ?
C31 C32 1.404(3) . ?
C32 C33 1.400(3) . ?
C32 C37 1.493(3) . ?
C33 C34 1.372(4) . ?
C34 C35 1.380(4) . ?
C34 C38 1.519(4) . ?
C35 C36 1.385(4) . ?
C36 C39 1.507(4) . ?
C41 C46 1.403(3) . ?
C41 C42 1.410(3) . ?
C42 C43 1.383(4) . ?
C42 C47 1.510(4) . ?
C43 C44 1.370(5) . ?
C44 C45 1.368(5) . ?
C45 C46 1.376(4) . ?
C46 C50 1.517(3) . ?
C47 C49 1.519(4) . ?
C47 C48 1.528(4) . ?
C50 C51 1.514(4) . ?
C50 C52 1.515(4) . ?
