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#$Date: 2017-12-03 06:55:35 +0200 (Sun, 03 Dec 2017) $
#$Revision: 203900 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/05/4300582.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_4300582
loop_
_publ_author_name
'Panda, Tarun K.'
'Gamer, Michael T.'
'Roesky, Peter W.'
_publ_section_title
;
 Yttrium and Lanthanide Complexes Having a Chiral Phosphanylamide in the
 Coordination Sphere
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              910
_journal_page_last               916
_journal_paper_doi               10.1021/ic051584e
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C32 H35 N O P Y'
_chemical_formula_weight         569.49
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.714(3)
_cell_length_b                   13.445(3)
_cell_length_c                   17.967(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2829.9(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.337
_cod_database_code               4300582
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Y Y 0.903058(17) 0.962773(14) 0.145855(11) 0.02157(5) Uani 1 1 d . . .
P P 0.92978(4) 1.05279(4) 0.00351(3) 0.01978(10) Uani 1 1 d . . .
O O 0.81289(16) 1.11938(13) 0.16779(10) 0.0342(4) Uani 1 1 d . . .
N N 0.83557(14) 0.96727(14) 0.02895(9) 0.0204(3) Uani 1 1 d . . .
C1 C 1.0058(4) 0.7942(2) 0.1462(2) 0.0589(10) Uani 1 1 d . . .
H1 H 1.0203 0.7426 0.1113 0.071 Uiso 1 1 calc R . .
C2 C 1.0906(3) 0.8663(2) 0.14819(17) 0.0494(7) Uani 1 1 d . . .
H2 H 1.1496 0.8538 0.1132 0.059 Uiso 1 1 calc R . .
C3 C 1.1098(2) 0.9521(2) 0.1888(2) 0.0519(8) Uani 1 1 d . . .
H3 H 1.1786 0.9841 0.1744 0.062 Uiso 1 1 calc R . .
C4 C 1.0550(3) 1.0030(2) 0.2447(2) 0.0603(10) Uani 1 1 d . . .
H4 H 1.0948 1.0617 0.2584 0.072 Uiso 1 1 calc R . .
C5 C 0.9581(4) 0.9901(3) 0.28511(18) 0.0687(12) Uani 1 1 d . . .
H5 H 0.9485 1.0396 0.3223 0.082 Uiso 1 1 calc R . .
C6 C 0.8708(4) 0.9217(4) 0.28458(18) 0.0752(15) Uani 1 1 d . . .
H6 H 0.8138 0.9367 0.3205 0.090 Uiso 1 1 calc R . .
C7 C 0.8451(3) 0.8360(4) 0.2446(3) 0.0790(17) Uani 1 1 d . . .
H7 H 0.7748 0.8069 0.2593 0.095 Uiso 1 1 calc R . .
C8 C 0.9004(4) 0.7818(2) 0.1865(3) 0.0767(15) Uani 1 1 d . . .
H8 H 0.8583 0.7251 0.1709 0.092 Uiso 1 1 calc R . .
C9 C 0.7500(2) 0.92473(18) -0.02191(13) 0.0266(4) Uani 1 1 d . . .
H9 H 0.7378 0.9725 -0.0638 0.032 Uiso 1 1 calc R . .
C10 C 0.7929(3) 0.8263(2) -0.05441(19) 0.0468(8) Uani 1 1 d . . .
H10A H 0.8004 0.7771 -0.0145 0.070 Uiso 1 1 calc R . .
H10B H 0.8674 0.8367 -0.0780 0.070 Uiso 1 1 calc R . .
H10C H 0.7383 0.8020 -0.0916 0.070 Uiso 1 1 calc R . .
C11 C 0.63774(19) 0.91244(17) 0.01967(13) 0.0266(4) Uani 1 1 d . . .
C12 C 0.5399(2) 0.9622(2) -0.00171(15) 0.0365(5) Uani 1 1 d . . .
H12 H 0.5411 1.0029 -0.0449 0.044 Uiso 1 1 calc R . .
C13 C 0.4392(2) 0.9534(3) 0.03944(19) 0.0469(7) Uani 1 1 d . . .
H13 H 0.3727 0.9885 0.0243 0.056 Uiso 1 1 calc R . .
C14 C 0.4362(3) 0.8944(3) 0.1016(2) 0.0508(8) Uani 1 1 d . . .
H14 H 0.3674 0.8881 0.1292 0.061 Uiso 1 1 calc R . .
C15 C 0.5325(3) 0.8443(3) 0.12411(19) 0.0523(8) Uani 1 1 d . . .
H15 H 0.5308 0.8043 0.1677 0.063 Uiso 1 1 calc R . .
C16 C 0.6321(2) 0.8524(2) 0.08299(16) 0.0396(6) Uani 1 1 d . . .
H16 H 0.6979 0.8164 0.0982 0.048 Uiso 1 1 calc R . .
C17 C 0.8512(2) 1.15699(16) -0.03746(12) 0.0239(4) Uani 1 1 d . . .
C18 C 0.9033(3) 1.22806(18) -0.08259(14) 0.0363(5) Uani 1 1 d . . .
H18 H 0.9813 1.2206 -0.0959 0.044 Uiso 1 1 calc R . .
C19 C 0.8420(3) 1.3101(2) -0.10835(17) 0.0496(8) Uani 1 1 d . . .
H19 H 0.8782 1.3580 -0.1392 0.060 Uiso 1 1 calc R . .
C20 C 0.7283(3) 1.3215(2) -0.08891(18) 0.0509(8) Uani 1 1 d . . .
H20 H 0.6864 1.3771 -0.1067 0.061 Uiso 1 1 calc R . .
C21 C 0.6761(3) 1.2524(2) -0.04393(16) 0.0426(7) Uani 1 1 d . . .
H21 H 0.5982 1.2606 -0.0305 0.051 Uiso 1 1 calc R . .
C22 C 0.7368(2) 1.17078(18) -0.01807(13) 0.0297(5) Uani 1 1 d . . .
H22 H 0.7001 1.1237 0.0132 0.036 Uiso 1 1 calc R . .
C23 C 1.01589(19) 1.00987(16) -0.07553(12) 0.0247(4) Uani 1 1 d . . .
C24 C 1.1229(2) 0.9701(2) -0.05918(14) 0.0352(5) Uani 1 1 d . . .
H24 H 1.1492 0.9697 -0.0092 0.042 Uiso 1 1 calc R . .
C25 C 1.1916(3) 0.9311(2) -0.11504(17) 0.0457(7) Uani 1 1 d . . .
H25 H 1.2639 0.9034 -0.1030 0.055 Uiso 1 1 calc R . .
C26 C 1.1547(2) 0.9326(2) -0.18808(16) 0.0413(7) Uani 1 1 d . . .
H26 H 1.2012 0.9054 -0.2263 0.050 Uiso 1 1 calc R . .
C27 C 1.0503(2) 0.9736(2) -0.20532(14) 0.0399(6) Uani 1 1 d . . .
H27 H 1.0255 0.9755 -0.2556 0.048 Uiso 1 1 calc R . .
C28 C 0.9809(2) 1.0121(2) -0.14969(14) 0.0343(5) Uani 1 1 d . . .
H28 H 0.9091 1.0402 -0.1623 0.041 Uiso 1 1 calc R . .
C29 C 0.6964(3) 1.1297(3) 0.1941(2) 0.0540(8) Uani 1 1 d . . .
H29A H 0.6820 1.0844 0.2365 0.065 Uiso 1 1 calc R . .
H29B H 0.6415 1.1142 0.1538 0.065 Uiso 1 1 calc R . .
C30 C 0.6848(4) 1.2370(3) 0.2182(2) 0.0664(10) Uiso 1 1 d . . .
H30A H 0.6064 1.2619 0.2096 0.080 Uiso 1 1 calc R . .
H30B H 0.7040 1.2450 0.2716 0.080 Uiso 1 1 calc R . .
C31 C 0.7674(3) 1.2890(3) 0.1709(2) 0.0607(9) Uiso 1 1 d . . .
H31A H 0.7905 1.3532 0.1932 0.073 Uiso 1 1 calc R . .
H31B H 0.7357 1.3012 0.1206 0.073 Uiso 1 1 calc R . .
C32 C 0.8672(3) 1.2167(2) 0.16785(18) 0.0508(8) Uani 1 1 d . . .
H32A H 0.9129 1.2267 0.1221 0.061 Uiso 1 1 calc R . .
H32B H 0.9174 1.2247 0.2118 0.061 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
Y N 2.2452(17) . ?
Y O 2.3885(17) . ?
Y C8 2.540(3) . ?
Y C3 2.545(3) . ?
Y C2 2.551(3) . ?
Y C7 2.552(3) . ?
Y C1 2.567(3) . ?
Y C4 2.571(3) . ?
Y C6 2.581(3) . ?
Y C5 2.610(3) . ?
Y P 2.8468(7) . ?
P N 1.6580(18) . ?
P C17 1.831(2) . ?
P C23 1.835(2) . ?
O C29 1.451(4) . ?
O C32 1.455(3) . ?
N C9 1.472(3) . ?
C1 C2 1.388(5) . ?
C1 C8 1.441(7) . ?
C2 C3 1.384(5) . ?
C3 C4 1.372(6) . ?
C4 C5 1.359(6) . ?
C5 C6 1.375(7) . ?
C6 C7 1.390(7) . ?
C7 C8 1.429(7) . ?
C9 C11 1.522(3) . ?
C9 C10 1.532(4) . ?
C11 C12 1.382(3) . ?
C11 C16 1.397(4) . ?
C12 C13 1.397(4) . ?
C13 C14 1.371(5) . ?
C14 C15 1.375(5) . ?
C15 C16 1.385(4) . ?
C17 C18 1.394(3) . ?
C17 C22 1.398(3) . ?
C18 C19 1.395(4) . ?
C19 C20 1.386(5) . ?
C20 C21 1.375(5) . ?
C21 C22 1.388(3) . ?
C23 C28 1.394(3) . ?
C23 C24 1.394(3) . ?
C24 C25 1.390(4) . ?
C25 C26 1.382(4) . ?
C26 C27 1.377(4) . ?
C27 C28 1.388(3) . ?
C29 C30 1.512(5) . ?
C30 C31 1.466(6) . ?
C31 C32 1.522(5) . ?
