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#$Date: 2017-12-03 06:59:30 +0200 (Sun, 03 Dec 2017) $
#$Revision: 203901 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/05/4300578.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_4300578
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_moiety         'C51 H58 Cl N3 P3 Si2 Yb'
_chemical_formula_sum            'C51 H58 Cl N3 P3 Si2 Yb'
_chemical_formula_weight         1070.58
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                66.475(3)
_cell_angle_beta                 72.140(3)
_cell_angle_gamma                78.311(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9874(4)
_cell_length_b                   11.6417(5)
_cell_length_c                   12.5038(5)
_cell_measurement_temperature    200(2)
_cell_volume                     1263.38(9)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.407
_cod_original_sg_symbol_Hall     '1 P'
_cod_database_code               4300578
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, 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
C1 C 0.3753(2) -0.0522(2) -0.0176(2) 0.0214(4) Uani 1 1 d . . .
H1 H 0.3150 -0.0035 -0.0748 0.026 Uiso 1 1 calc R . .
C2 C 0.3809(3) -0.2184(2) -0.1333(2) 0.0249(5) Uani 1 1 d . . .
C3 C 0.4683(3) -0.2894(3) -0.1987(3) 0.0327(6) Uani 1 1 d . . .
H3 H 0.5546 -0.3310 -0.1793 0.039 Uiso 1 1 calc R . .
C4 C 0.4311(4) -0.3006(4) -0.2924(4) 0.0448(8) Uani 1 1 d . . .
H4 H 0.4908 -0.3505 -0.3360 0.054 Uiso 1 1 calc R . .
C5 C 0.3067(5) -0.2386(5) -0.3212(4) 0.0565(11) Uani 1 1 d . . .
H5 H 0.2818 -0.2445 -0.3862 0.068 Uiso 1 1 calc R . .
C6 C 0.2178(4) -0.1679(4) -0.2568(4) 0.0488(9) Uani 1 1 d . . .
H6 H 0.1319 -0.1262 -0.2771 0.059 Uiso 1 1 calc R . .
C7 C 0.2539(3) -0.1576(3) -0.1625(3) 0.0351(6) Uani 1 1 d . . .
H7 H 0.1926 -0.1094 -0.1178 0.042 Uiso 1 1 calc R . .
C8 C 0.3538(4) -0.3281(3) 0.1215(3) 0.0325(6) Uani 1 1 d . . .
C9 C 0.2100(5) -0.3347(5) 0.1463(4) 0.0508(11) Uani 1 1 d . . .
H9 H 0.1578 -0.2764 0.0918 0.061 Uiso 1 1 calc R . .
C10 C 0.1412(6) -0.4257(6) 0.2502(4) 0.0727(16) Uani 1 1 d . . .
H10 H 0.0424 -0.4293 0.2669 0.087 Uiso 1 1 calc R . .
C11 C 0.2172(7) -0.5108(5) 0.3290(4) 0.0754(18) Uani 1 1 d . . .
H11 H 0.1706 -0.5737 0.3997 0.090 Uiso 1 1 calc R . .
C12 C 0.3587(7) -0.5051(4) 0.3058(4) 0.0657(14) Uani 1 1 d . . .
H12 H 0.4104 -0.5642 0.3604 0.079 Uiso 1 1 calc R . .
C13 C 0.4282(5) -0.4133(3) 0.2026(3) 0.0469(8) Uani 1 1 d . . .
H13 H 0.5266 -0.4089 0.1877 0.056 Uiso 1 1 calc R . .
C14 C 0.2620(3) -0.0770(3) 0.2398(2) 0.0253(5) Uani 1 1 d . . .
C15 C 0.3230(4) -0.1898(3) 0.3098(3) 0.0296(6) Uani 1 1 d . . .
H15 H 0.4194 -0.2162 0.2818 0.036 Uiso 1 1 calc R . .
C16 C 0.2442(4) -0.2634(4) 0.4199(4) 0.0379(7) Uani 1 1 d . . .
H16 H 0.2862 -0.3407 0.4663 0.045 Uiso 1 1 calc R . .
C17 C 0.1050(4) -0.2250(4) 0.4627(3) 0.0451(8) Uani 1 1 d . . .
H17 H 0.0512 -0.2758 0.5382 0.054 Uiso 1 1 calc R . .
C18 C 0.0442(4) -0.1127(4) 0.3953(3) 0.0466(8) Uani 1 1 d . . .
H18 H -0.0512 -0.0855 0.4255 0.056 Uiso 1 1 calc R . .
C19 C 0.1215(3) -0.0386(3) 0.2833(3) 0.0367(6) Uani 1 1 d . . .
H19 H 0.0783 0.0380 0.2368 0.044 Uiso 1 1 calc R . .
C20 C 0.2742(3) 0.1639(3) 0.0431(2) 0.0277(5) Uani 1 1 d . . .
C21 C 0.3321(4) 0.2655(3) 0.0380(3) 0.0356(6) Uani 1 1 d . . .
H21 H 0.4185 0.2526 0.0599 0.043 Uiso 1 1 calc R . .
C22 C 0.2635(5) 0.3865(3) 0.0007(4) 0.0525(10) Uani 1 1 d . . .
H22 H 0.3032 0.4558 -0.0028 0.063 Uiso 1 1 calc R . .
C23 C 0.1379(5) 0.4050(4) -0.0310(4) 0.0561(12) Uani 1 1 d . . .
H23 H 0.0910 0.4873 -0.0559 0.067 Uiso 1 1 calc R . .
C24 C 0.0797(4) 0.3043(4) -0.0269(4) 0.0526(11) Uani 1 1 d . . .
H24 H -0.0068 0.3177 -0.0488 0.063 Uiso 1 1 calc R . .
C25 C 0.1476(3) 0.1842(3) 0.0092(3) 0.0375(7) Uani 1 1 d . . .
H25 H 0.1083 0.1156 0.0109 0.045 Uiso 1 1 calc R . .
C26 C 0.6921(4) -0.4945(3) -0.0045(4) 0.0458(8) Uani 1 1 d . . .
H26A H 0.7507 -0.5599 0.0442 0.069 Uiso 1 1 calc R . .
H26B H 0.7064 -0.5061 -0.0808 0.069 Uiso 1 1 calc R . .
H26C H 0.5924 -0.5006 0.0396 0.069 Uiso 1 1 calc R . .
C27 C 0.8709(4) -0.2880(4) -0.1876(4) 0.0437(8) Uani 1 1 d . . .
H27A H 0.8235 -0.2788 -0.2489 0.066 Uiso 1 1 calc R . .
H27B H 0.9509 -0.3526 -0.1882 0.066 Uiso 1 1 calc R . .
H27C H 0.9052 -0.2076 -0.2052 0.066 Uiso 1 1 calc R . .
C28 C 0.8354(4) -0.3532(4) 0.0805(4) 0.0490(9) Uani 1 1 d . . .
H28A H 0.8758 -0.2746 0.0594 0.073 Uiso 1 1 calc R . .
H28B H 0.9110 -0.4218 0.0835 0.073 Uiso 1 1 calc R . .
H28C H 0.7675 -0.3722 0.1596 0.073 Uiso 1 1 calc R . .
C29 C 0.7174(5) 0.1608(4) 0.1078(4) 0.0499(9) Uani 1 1 d . . .
H29A H 0.7892 0.1401 0.0428 0.075 Uiso 1 1 calc R . .
H29B H 0.7637 0.1692 0.1627 0.075 Uiso 1 1 calc R . .
H29C H 0.6629 0.2403 0.0733 0.075 Uiso 1 1 calc R . .
C30 C 0.4588(5) 0.0768(5) 0.3137(4) 0.0515(9) Uani 1 1 d . . .
H30A H 0.3948 0.1475 0.2772 0.077 Uiso 1 1 calc R . .
H30B H 0.5044 0.1010 0.3597 0.077 Uiso 1 1 calc R . .
H30C H 0.4048 0.0045 0.3678 0.077 Uiso 1 1 calc R . .
C31 C 0.7032(5) -0.1132(4) 0.2652(5) 0.0563(11) Uani 1 1 d . . .
H31A H 0.6403 -0.1796 0.3177 0.084 Uiso 1 1 calc R . .
H31B H 0.7528 -0.0965 0.3132 0.084 Uiso 1 1 calc R . .
H31C H 0.7721 -0.1405 0.2029 0.084 Uiso 1 1 calc R . .
C32 C 0.6570(3) 0.1047(3) -0.4081(2) 0.0279(5) Uani 1 1 d . . .
H32 H 0.5752 0.1560 -0.4404 0.033 Uiso 1 1 calc R . .
C33 C 0.6596(6) -0.0290(5) -0.4027(5) 0.0426(11) Uani 1 1 d . . .
H33A H 0.7384 -0.0815 -0.3704 0.064 Uiso 1 1 calc R . .
H33B H 0.6714 -0.0276 -0.4840 0.064 Uiso 1 1 calc R . .
H33C H 0.5705 -0.0637 -0.3504 0.064 Uiso 1 1 calc R . .
C34 C 0.7923(3) 0.1600(3) -0.4969(3) 0.0302(5) Uani 1 1 d . . .
C35 C 0.9163(4) 0.1438(4) -0.4629(4) 0.0417(9) Uani 1 1 d . . .
H35 H 0.9188 0.1000 -0.3810 0.050 Uiso 1 1 calc R . .
C36 C 1.0365(4) 0.1919(5) -0.5489(4) 0.0558(11) Uani 1 1 d . . .
H36 H 1.1204 0.1826 -0.5244 0.067 Uiso 1 1 calc R . .
C37 C 1.0385(5) 0.2520(5) -0.6676(4) 0.0587(13) Uani 1 1 d . . .
H37 H 1.1235 0.2810 -0.7255 0.070 Uiso 1 1 calc R . .
C38 C 0.9154(5) 0.2703(4) -0.7025(3) 0.0525(10) Uani 1 1 d . . .
H38 H 0.9145 0.3144 -0.7847 0.063 Uiso 1 1 calc R . .
C39 C 0.7920(4) 0.2241(3) -0.6174(3) 0.0418(7) Uani 1 1 d . . .
H39 H 0.7074 0.2366 -0.6419 0.050 Uiso 1 1 calc R . .
C40 C 0.6422(3) 0.3698(3) -0.3428(3) 0.0279(5) Uani 1 1 d . . .
C41 C 0.6425(4) 0.4359(3) -0.4638(3) 0.0383(7) Uani 1 1 d . . .
H41 H 0.5897 0.4096 -0.5002 0.046 Uiso 1 1 calc R . .
C42 C 0.7197(5) 0.5400(3) -0.5316(4) 0.0500(9) Uani 1 1 d . . .
H42 H 0.7210 0.5832 -0.6143 0.060 Uiso 1 1 calc R . .
C43 C 0.7938(4) 0.5804(3) -0.4792(5) 0.0526(10) Uani 1 1 d . . .
H43 H 0.8457 0.6520 -0.5255 0.063 Uiso 1 1 calc R . .
C44 C 0.7932(4) 0.5175(3) -0.3597(4) 0.0482(9) Uani 1 1 d . . .
H44 H 0.8442 0.5458 -0.3235 0.058 Uiso 1 1 calc R . .
C45 C 0.7178(3) 0.4123(3) -0.2917(3) 0.0361(6) Uani 1 1 d . . .
H45 H 0.7182 0.3691 -0.2093 0.043 Uiso 1 1 calc R . .
C46 C 0.3840(3) 0.2680(3) -0.2929(2) 0.0284(5) Uani 1 1 d . . .
C47 C 0.3190(3) 0.1735(3) -0.2944(3) 0.0327(6) Uani 1 1 d . . .
H47 H 0.3673 0.0918 -0.2817 0.039 Uiso 1 1 calc R . .
C48 C 0.1850(4) 0.1965(4) -0.3141(3) 0.0429(8) Uani 1 1 d . . .
H48 H 0.1420 0.1304 -0.3133 0.052 Uiso 1 1 calc R . .
C49 C 0.1141(4) 0.3150(5) -0.3349(4) 0.0478(11) Uani 1 1 d . . .
H49 H 0.0230 0.3313 -0.3495 0.057 Uiso 1 1 calc R . .
C50 C 0.1776(4) 0.4104(4) -0.3340(4) 0.0475(9) Uani 1 1 d . . .
H50 H 0.1294 0.4922 -0.3481 0.057 Uiso 1 1 calc R . .
C51 C 0.3115(3) 0.3871(3) -0.3126(3) 0.0383(7) Uani 1 1 d . . .
H51 H 0.3534 0.4529 -0.3115 0.046 Uiso 1 1 calc R . .
N1 N 0.6055(2) -0.2175(2) -0.0377(2) 0.0241(4) Uani 1 1 d . . .
N2 N 0.5268(2) 0.0113(2) 0.0914(2) 0.0231(4) Uani 1 1 d . . .
N3 N 0.6347(2) 0.1042(2) -0.2865(2) 0.0236(4) Uani 1 1 d . . .
P1 P 0.43713(7) -0.20419(6) -0.01421(6) 0.02115(11) Uani 1 1 d . . .
P2 P 0.36728(6) 0.00865(6) 0.09122(6) 0.02050(11) Uani 1 1 d . . .
P3 P 0.55141(7) 0.22691(6) -0.24899(6) 0.02383(12) Uani 1 1 d . . .
Si1 Si 0.74324(9) -0.33568(7) -0.03572(8) 0.03050(16) Uani 1 1 d . . .
Si2 Si 0.59685(14) 0.03308(12) 0.19231(12) 0.0287(2) Uani 1 1 d . . .
Cl Cl 0.89276(7) -0.01438(9) -0.09671(9) 0.04234(18) Uani 1 1 d . . .
Yb Yb 0.6386 -0.0068 -0.0963 0.01869(2) Uani 1 1 d . . .
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
C1 P1 1.740(3) . ?
C1 P2 1.743(3) . ?
C1 Yb 2.592(2) . ?
C2 C3 1.388(4) . ?
C2 C7 1.398(4) . ?
C2 P1 1.819(3) . ?
C3 C4 1.390(5) . ?
C4 C5 1.378(6) . ?
C5 C6 1.382(6) . ?
C6 C7 1.388(5) . ?
C8 C9 1.385(6) . ?
C8 C13 1.387(5) . ?
C8 P1 1.822(3) . ?
C9 C10 1.389(6) . ?
C10 C11 1.379(9) . ?
C11 C12 1.363(9) . ?
C12 C13 1.393(6) . ?
C14 C19 1.392(4) . ?
C14 C15 1.396(4) . ?
C14 P2 1.816(3) . ?
C15 C16 1.384(5) . ?
C16 C17 1.379(6) . ?
C17 C18 1.379(6) . ?
C18 C19 1.394(5) . ?
C20 C21 1.390(5) . ?
C20 C25 1.401(4) . ?
C20 P2 1.813(3) . ?
C21 C22 1.397(4) . ?
C22 C23 1.380(7) . ?
C23 C24 1.387(7) . ?
C24 C25 1.385(5) . ?
C26 Si1 1.876(4) . ?
C27 Si1 1.871(4) . ?
C28 Si1 1.873(4) . ?
C29 Si2 1.862(4) . ?
C30 Si2 1.875(4) . ?
C31 Si2 1.866(4) . ?
C32 N3 1.466(3) . ?
C32 C33 1.526(6) . ?
C32 C34 1.528(4) . ?
C34 C35 1.384(5) . ?
C34 C39 1.389(4) . ?
C35 C36 1.382(5) . ?
C36 C37 1.361(7) . ?
C37 C38 1.377(8) . ?
C38 C39 1.396(5) . ?
C40 C45 1.387(4) . ?
C40 C41 1.397(4) . ?
C40 P3 1.835(3) . ?
C41 C42 1.393(5) . ?
C42 C43 1.373(7) . ?
C43 C44 1.375(7) . ?
C44 C45 1.392(5) . ?
C46 C51 1.393(4) . ?
C46 C47 1.395(4) . ?
C46 P3 1.831(3) . ?
C47 C48 1.388(4) . ?
C48 C49 1.380(6) . ?
C49 C50 1.391(7) . ?
C50 C51 1.396(5) . ?
N1 P1 1.602(2) . ?
N1 Si1 1.736(2) . ?
N1 Yb 2.325(2) . ?
N2 P2 1.600(2) . ?
N2 Si2 1.736(3) . ?
N2 Yb 2.343(2) . ?
N3 P3 1.663(2) . ?
N3 Yb 2.216(2) . ?
P1 Yb 3.0177(6) . ?
P2 Yb 3.0184(6) . ?
P3 Yb 2.7782(7) . ?
Si1 Yb 3.5884(8) . ?
Cl Yb 2.5208(7) . ?
