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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/4/30/05/4300577.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_4300577
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            'C51 H58 Cl Er N3 P3 Si2'
_chemical_formula_weight         1064.8
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                66.605(4)
_cell_angle_beta                 72.437(4)
_cell_angle_gamma                78.481(4)
_cell_formula_units_Z            1
_cell_length_a                   9.960(2)
_cell_length_b                   11.612(2)
_cell_length_c                   12.478(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1257.5(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.406
_cod_original_formula_sum        'C51 H58 Cl Er1 N3 P3 Si2'
_cod_database_code               4300577
loop_
_symmetry_equiv_pos_as_xyz
'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
Er Er 0.6391 -0.0068 -0.0963 0.01306(3) Uani 1 1 d . . .
Cl Cl 0.89555(9) -0.01428(10) -0.09557(9) 0.03521(19) Uani 1 1 d . . .
Si1 Si 0.74159(10) -0.33640(8) -0.03667(8) 0.02229(17) Uani 1 1 d . . .
Si2 Si 0.59098(13) 0.03366(11) 0.19446(11) 0.0205(2) Uani 1 1 d . . .
N1 N 0.6042(3) -0.2187(2) -0.0378(2) 0.0162(4) Uani 1 1 d . . .
N2 N 0.5219(3) 0.0116(2) 0.0927(2) 0.0142(4) Uani 1 1 d . . .
N3 N 0.6325(3) 0.1061(2) -0.2895(2) 0.0167(4) Uani 1 1 d . . .
P1 P 0.43514(8) -0.20475(6) -0.01575(6) 0.01340(12) Uani 1 1 d . . .
P2 P 0.36374(7) 0.00817(6) 0.09033(6) 0.01255(12) Uani 1 1 d . . .
P3 P 0.55039(8) 0.22794(7) -0.25134(6) 0.01722(14) Uani 1 1 d . . .
C1 C 0.3733(3) -0.0527(2) -0.0188(2) 0.0140(5) Uani 1 1 d . . .
H1 H 0.3133 -0.0039 -0.0767 0.017 Uiso 1 1 calc R . .
C2 C 0.3801(3) -0.2187(3) -0.1360(3) 0.0178(5) Uani 1 1 d . . .
C3 C 0.4679(4) -0.2897(3) -0.2011(3) 0.0258(6) Uani 1 1 d . . .
H3 H 0.5540 -0.3315 -0.1808 0.031 Uiso 1 1 calc R . .
C4 C 0.4317(5) -0.3003(4) -0.2958(4) 0.0375(9) Uani 1 1 d . . .
H4 H 0.4915 -0.3503 -0.3393 0.045 Uiso 1 1 calc R . .
C5 C 0.3078(5) -0.2375(5) -0.3256(4) 0.0454(11) Uani 1 1 d . . .
H5 H 0.2837 -0.2426 -0.3916 0.055 Uiso 1 1 calc R . .
C6 C 0.2174(5) -0.1665(5) -0.2610(4) 0.0408(10) Uani 1 1 d . . .
H6 H 0.1318 -0.1244 -0.2821 0.049 Uiso 1 1 calc R . .
C7 C 0.2530(4) -0.1577(4) -0.1657(3) 0.0272(7) Uani 1 1 d . . .
H7 H 0.1912 -0.1102 -0.1206 0.033 Uiso 1 1 calc R . .
C8 C 0.3513(4) -0.3282(3) 0.1193(3) 0.0244(6) Uani 1 1 d . . .
C9 C 0.2065(6) -0.3342(5) 0.1445(5) 0.0399(13) Uani 1 1 d . . .
H9 H 0.1533 -0.2752 0.0909 0.048 Uiso 1 1 calc R . .
C10 C 0.1395(7) -0.4268(6) 0.2485(4) 0.0612(16) Uani 1 1 d . . .
H10 H 0.0406 -0.4309 0.2651 0.073 Uiso 1 1 calc R . .
C11 C 0.2141(8) -0.5115(5) 0.3264(4) 0.0644(18) Uani 1 1 d . . .
H11 H 0.1673 -0.5743 0.3970 0.077 Uiso 1 1 calc R . .
C12 C 0.3574(7) -0.5062(4) 0.3031(4) 0.0534(14) Uani 1 1 d . . .
H12 H 0.4090 -0.5655 0.3578 0.064 Uiso 1 1 calc R . .
C13 C 0.4280(5) -0.4141(3) 0.1993(3) 0.0382(9) Uani 1 1 d . . .
H13 H 0.5268 -0.4103 0.1838 0.046 Uiso 1 1 calc R . .
C14 C 0.2586(3) -0.0776(3) 0.2381(2) 0.0167(5) Uani 1 1 d . . .
C15 C 0.3191(4) -0.1906(3) 0.3084(3) 0.0195(6) Uani 1 1 d . . .
H15 H 0.4154 -0.2173 0.2804 0.023 Uiso 1 1 calc R . .
C16 C 0.2409(4) -0.2643(4) 0.4184(3) 0.0281(7) Uani 1 1 d . . .
H16 H 0.2830 -0.3420 0.4645 0.034 Uiso 1 1 calc R . .
C17 C 0.1018(5) -0.2254(4) 0.4611(3) 0.0354(8) Uani 1 1 d . . .
H17 H 0.0482 -0.2761 0.5367 0.043 Uiso 1 1 calc R . .
C18 C 0.0406(4) -0.1126(4) 0.3940(3) 0.0357(8) Uani 1 1 d . . .
H18 H -0.0546 -0.0850 0.4242 0.043 Uiso 1 1 calc R . .
C19 C 0.1183(4) -0.0390(4) 0.2820(3) 0.0276(7) Uani 1 1 d . . .
H19 H 0.0752 0.0377 0.2355 0.033 Uiso 1 1 calc R . .
C20 C 0.2703(3) 0.1628(3) 0.0414(2) 0.0196(6) Uani 1 1 d . . .
C21 C 0.3276(4) 0.2655(3) 0.0368(3) 0.0286(7) Uani 1 1 d . . .
H21 H 0.4140 0.2532 0.0592 0.034 Uiso 1 1 calc R . .
C22 C 0.2585(5) 0.3859(4) -0.0004(4) 0.0430(11) Uani 1 1 d . . .
H22 H 0.2973 0.4559 -0.0036 0.052 Uiso 1 1 calc R . .
C23 C 0.1320(5) 0.4026(4) -0.0329(4) 0.0517(14) Uani 1 1 d . . .
H23 H 0.0844 0.4847 -0.0578 0.062 Uiso 1 1 calc R . .
C24 C 0.0750(4) 0.3027(4) -0.0294(3) 0.0431(11) Uani 1 1 d . . .
H24 H -0.0113 0.3157 -0.0521 0.052 Uiso 1 1 calc R . .
C25 C 0.1438(4) 0.1820(4) 0.0073(3) 0.0289(7) Uani 1 1 d . . .
H25 H 0.1047 0.1127 0.0092 0.035 Uiso 1 1 calc R . .
C26 C 0.6904(5) -0.4950(3) -0.0063(4) 0.0393(9) Uani 1 1 d . . .
H26A H 0.6563 -0.5383 0.0808 0.059 Uiso 1 1 calc R . .
H26B H 0.7729 -0.5449 -0.0378 0.059 Uiso 1 1 calc R . .
H26C H 0.6153 -0.4849 -0.0459 0.059 Uiso 1 1 calc R . .
C27 C 0.8689(4) -0.2874(4) -0.1878(4) 0.0347(8) Uani 1 1 d . . .
H27A H 0.8214 -0.2777 -0.2496 0.052 Uiso 1 1 calc R . .
H27B H 0.9491 -0.3518 -0.1888 0.052 Uiso 1 1 calc R . .
H27C H 0.9030 -0.2070 -0.2044 0.052 Uiso 1 1 calc R . .
C28 C 0.8341(5) -0.3541(4) 0.0801(4) 0.0393(10) Uani 1 1 d . . .
H28A H 0.8654 -0.2728 0.0644 0.059 Uiso 1 1 calc R . .
H28B H 0.9163 -0.4163 0.0769 0.059 Uiso 1 1 calc R . .
H28C H 0.7689 -0.3825 0.1602 0.059 Uiso 1 1 calc R . .
C29 C 0.7133(5) 0.1599(4) 0.1098(4) 0.0430(10) Uani 1 1 d . . .
H29A H 0.7889 0.1351 0.0494 0.065 Uiso 1 1 calc R . .
H29B H 0.7545 0.1727 0.1658 0.065 Uiso 1 1 calc R . .
H29C H 0.6609 0.2384 0.0695 0.065 Uiso 1 1 calc R . .
C30 C 0.4526(5) 0.0787(5) 0.3144(4) 0.0404(9) Uani 1 1 d . . .
H30A H 0.3921 0.1523 0.2768 0.061 Uiso 1 1 calc R . .
H30B H 0.4983 0.0992 0.3632 0.061 Uiso 1 1 calc R . .
H30C H 0.3951 0.0081 0.3660 0.061 Uiso 1 1 calc R . .
C31 C 0.6964(6) -0.1130(4) 0.2673(4) 0.0464(12) Uani 1 1 d . . .
H31A H 0.6333 -0.1798 0.3180 0.070 Uiso 1 1 calc R . .
H31B H 0.7448 -0.0972 0.3172 0.070 Uiso 1 1 calc R . .
H31C H 0.7665 -0.1394 0.2051 0.070 Uiso 1 1 calc R . .
C32 C 0.6555(3) 0.1062(3) -0.4114(2) 0.0198(5) Uani 1 1 d . . .
H32 H 0.5740 0.1581 -0.4443 0.024 Uiso 1 1 calc R . .
C33 C 0.6547(6) -0.0272(5) -0.4041(4) 0.0319(10) Uani 1 1 d . . .
H33A H 0.7318 -0.0809 -0.3695 0.048 Uiso 1 1 calc R . .
H33B H 0.6677 -0.0272 -0.4851 0.048 Uiso 1 1 calc R . .
H33C H 0.5641 -0.0596 -0.3529 0.048 Uiso 1 1 calc R . .
C34 C 0.7898(4) 0.1608(3) -0.4987(3) 0.0220(6) Uani 1 1 d . . .
C35 C 0.9147(5) 0.1449(5) -0.4654(4) 0.0335(9) Uani 1 1 d . . .
H35 H 0.9170 0.1025 -0.3833 0.040 Uiso 1 1 calc R . .
C36 C 1.0352(5) 0.1899(5) -0.5505(4) 0.0451(11) Uani 1 1 d . . .
H36 H 1.1204 0.1774 -0.5263 0.054 Uiso 1 1 calc R . .
C37 C 1.0356(6) 0.2529(5) -0.6701(4) 0.0488(12) Uani 1 1 d . . .
H37 H 1.1200 0.2833 -0.7279 0.059 Uiso 1 1 calc R . .
C38 C 0.9123(6) 0.2712(4) -0.7051(3) 0.0438(10) Uani 1 1 d . . .
H38 H 0.9110 0.3151 -0.7873 0.053 Uiso 1 1 calc R . .
C39 C 0.7898(5) 0.2256(4) -0.6202(3) 0.0326(8) Uani 1 1 d . . .
H39 H 0.7048 0.2385 -0.6448 0.039 Uiso 1 1 calc R . .
C40 C 0.6399(3) 0.3711(3) -0.3442(3) 0.0209(6) Uani 1 1 d . . .
C41 C 0.6404(4) 0.4369(3) -0.4658(3) 0.0305(7) Uani 1 1 d . . .
H41 H 0.5874 0.4101 -0.5021 0.037 Uiso 1 1 calc R . .
C42 C 0.7171(5) 0.5404(4) -0.5335(4) 0.0412(9) Uani 1 1 d . . .
H42 H 0.7174 0.5835 -0.6162 0.049 Uiso 1 1 calc R . .
C43 C 0.7929(5) 0.5813(4) -0.4818(4) 0.0436(10) Uani 1 1 d . . .
H43 H 0.8452 0.6526 -0.5284 0.052 Uiso 1 1 calc R . .
C44 C 0.7926(5) 0.5179(4) -0.3610(5) 0.0410(9) Uani 1 1 d . . .
H44 H 0.8442 0.5462 -0.3248 0.049 Uiso 1 1 calc R . .
C45 C 0.7170(4) 0.4133(3) -0.2935(3) 0.0296(7) Uani 1 1 d . . .
H45 H 0.7181 0.3699 -0.2111 0.035 Uiso 1 1 calc R . .
C46 C 0.3821(3) 0.2689(3) -0.2945(3) 0.0207(6) Uani 1 1 d . . .
C47 C 0.3172(4) 0.1741(3) -0.2965(3) 0.0243(6) Uani 1 1 d . . .
H47 H 0.3657 0.0925 -0.2840 0.029 Uiso 1 1 calc R . .
C48 C 0.1836(4) 0.1969(4) -0.3162(3) 0.0331(8) Uani 1 1 d . . .
H48 H 0.1407 0.1308 -0.3162 0.040 Uiso 1 1 calc R . .
C49 C 0.1119(5) 0.3161(6) -0.3361(5) 0.0415(13) Uani 1 1 d . . .
H49 H 0.0202 0.3321 -0.3501 0.050 Uiso 1 1 calc R . .
C50 C 0.1751(4) 0.4108(4) -0.3351(4) 0.0398(10) Uani 1 1 d . . .
H50 H 0.1265 0.4925 -0.3486 0.048 Uiso 1 1 calc R . .
C51 C 0.3100(4) 0.3877(3) -0.3146(3) 0.0294(7) Uani 1 1 d . . .
H51 H 0.3525 0.4539 -0.3145 0.035 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
Er N3 2.254(2) . ?
Er N1 2.339(2) . ?
Er N2 2.369(2) . ?
Er Cl 2.5416(10) . ?
Er C1 2.615(3) . ?
Er P3 2.7985(8) . ?
Er P1 3.0363(9) . ?
Er P2 3.0416(8) . ?
Si1 N1 1.729(2) . ?
Si1 C27 1.866(4) . ?
Si1 C26 1.870(4) . ?
Si1 C28 1.874(4) . ?
Si2 N2 1.734(3) . ?
Si2 C29 1.859(5) . ?
Si2 C31 1.861(4) . ?
Si2 C30 1.871(4) . ?
N1 P1 1.607(3) . ?
N2 P2 1.593(2) . ?
N3 C32 1.468(4) . ?
N3 P3 1.653(3) . ?
P1 C1 1.739(3) . ?
P1 C2 1.817(3) . ?
P1 C8 1.818(3) . ?
P2 C1 1.739(3) . ?
P2 C20 1.808(3) . ?
P2 C14 1.811(3) . ?
P3 C40 1.828(3) . ?
P3 C46 1.830(3) . ?
C2 C3 1.385(4) . ?
C2 C7 1.400(4) . ?
C3 C4 1.391(5) . ?
C4 C5 1.376(6) . ?
C5 C6 1.390(7) . ?
C6 C7 1.384(5) . ?
C8 C9 1.390(7) . ?
C8 C13 1.393(5) . ?
C9 C10 1.393(7) . ?
C10 C11 1.360(9) . ?
C11 C12 1.377(10) . ?
C12 C13 1.402(6) . ?
C14 C19 1.392(4) . ?
C14 C15 1.394(4) . ?
C15 C16 1.382(5) . ?
C16 C17 1.380(6) . ?
C17 C18 1.381(6) . ?
C18 C19 1.394(5) . ?
C20 C21 1.396(5) . ?
C20 C25 1.398(5) . ?
C21 C22 1.392(4) . ?
C22 C23 1.392(8) . ?
C23 C24 1.371(8) . ?
C24 C25 1.393(5) . ?
C32 C34 1.513(4) . ?
C32 C33 1.517(6) . ?
C34 C35 1.383(5) . ?
C34 C39 1.399(4) . ?
C35 C36 1.372(6) . ?
C36 C37 1.376(7) . ?
C37 C38 1.374(8) . ?
C38 C39 1.388(6) . ?
C40 C45 1.386(5) . ?
C40 C41 1.401(4) . ?
C41 C42 1.384(5) . ?
C42 C43 1.376(7) . ?
C43 C44 1.389(7) . ?
C44 C45 1.386(6) . ?
C46 C51 1.386(4) . ?
C46 C47 1.395(5) . ?
C47 C48 1.381(5) . ?
C48 C49 1.388(7) . ?
C49 C50 1.377(8) . ?
C50 C51 1.397(5) . ?
