#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300947.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_4300947
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum  'C40.75 H36 Cl3 Nd O4.75 P3'
_chemical_formula_weight  945.20
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  13.049(11)
_cell_length_b  13.874(11)
_cell_length_c  15.028(12)
_cell_angle_alpha  106.09(7)
_cell_angle_beta  96.71(7)
_cell_angle_gamma  116.24(8)
_cell_volume  2252(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.394
_diffrn_ambient_temperature  120(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
Nd1 Nd 0.771946(14) 0.511267(15) 0.732793(12) 0.01588(8) Uani 1 1 d . . .
P1 P 0.86058(7) 0.34789(7) 0.87211(6) 0.01373(17) Uani 1 1 d . . .
P3 P 1.06358(7) 0.62401(7) 0.65189(6) 0.01593(18) Uani 1 1 d . . .
P2 P 0.65392(7) 0.66456(7) 0.60879(6) 0.01380(17) Uani 1 1 d . . .
Cl3 Cl 0.55970(8) 0.44328(9) 0.77348(7) 0.0347(2) Uani 1 1 d . . .
Cl2 Cl 0.89940(7) 0.70280(8) 0.90368(6) 0.02605(19) Uani 1 1 d . . .
Cl1 Cl 0.67852(7) 0.32517(7) 0.55731(6) 0.02192(18) Uani 1 1 d . . .
O1 O 0.82186(19) 0.40622(18) 0.81312(15) 0.0179(5) Uani 1 1 d . . .
O2 O 0.72455(19) 0.62176(19) 0.65928(15) 0.0205(5) Uani 1 1 d . . .
O3 O 0.95000(19) 0.57861(19) 0.68306(15) 0.0197(5) Uani 1 1 d . . .
C3F C 1.2807(4) 0.9633(3) 0.6814(3) 0.0369(10) Uani 1 1 d . . .
H3FA H 1.3371 1.0047 0.6524 0.044 Uiso 1 1 calc R . .
C5F C 1.1704(4) 0.9640(3) 0.8018(3) 0.0326(9) Uani 1 1 d . . .
H5FA H 1.1529 1.0057 0.8537 0.039 Uiso 1 1 calc R . .
C4F C 1.2533(4) 1.0231(3) 0.7581(3) 0.0373(10) Uani 1 1 d . . .
H4FA H 1.2918 1.1050 0.7807 0.045 Uiso 1 1 calc R . .
C4D C 0.8482(4) 0.8199(3) 0.4031(3) 0.0395(10) Uani 1 1 d . . .
H4DA H 0.8897 0.8540 0.3624 0.047 Uiso 1 1 calc R . .
C5B C 0.6956(3) 0.2017(3) 1.0565(2) 0.0268(8) Uani 1 1 d . . .
H5BA H 0.7141 0.1769 1.1060 0.032 Uiso 1 1 calc R . .
C1 C 1.0031(3) 0.4496(3) 0.9625(2) 0.0145(7) Uani 1 1 d . . .
H1A H 1.0266 0.4080 0.9969 0.017 Uiso 1 1 calc R . .
H1B H 1.0646 0.4827 0.9301 0.017 Uiso 1 1 calc R . .
C6D C 0.8472(3) 0.7515(3) 0.5358(3) 0.0256(8) Uani 1 1 d . . .
H6DA H 0.8871 0.7386 0.5844 0.031 Uiso 1 1 calc R . .
C6E C 1.1103(3) 0.4823(3) 0.7303(3) 0.0259(8) Uani 1 1 d . . .
H6EA H 1.0278 0.4455 0.7258 0.031 Uiso 1 1 calc R . .
C5D C 0.9080(3) 0.8011(3) 0.4749(3) 0.0353(9) Uani 1 1 d . . .
H5DA H 0.9892 0.8220 0.4822 0.042 Uiso 1 1 calc R . .
C2 C 0.5016(3) 0.5489(3) 0.5418(2) 0.0158(7) Uani 1 1 d . . .
H2A H 0.4611 0.5159 0.5865 0.019 Uiso 1 1 calc R . .
H2B H 0.4576 0.5818 0.5151 0.019 Uiso 1 1 calc R . .
C2A C 0.8202(3) 0.1898(3) 0.6917(2) 0.0238(8) Uani 1 1 d . . .
H2AA H 0.7820 0.2256 0.6677 0.029 Uiso 1 1 calc R . .
C1B C 0.7526(3) 0.2873(3) 0.9357(2) 0.0187(7) Uani 1 1 d . . .
C4B C 0.5829(3) 0.1888(3) 1.0293(3) 0.0352(9) Uani 1 1 d . . .
H4BA H 0.5251 0.1553 1.0606 0.042 Uiso 1 1 calc R . .
C3C C 0.5762(3) 0.9218(3) 0.7329(3) 0.0302(8) Uani 1 1 d . . .
H3CA H 0.5357 0.9575 0.7120 0.036 Uiso 1 1 calc R . .
C5A C 0.9331(3) 0.0832(3) 0.7635(3) 0.0299(8) Uani 1 1 d . . .
H5AA H 0.9712 0.0472 0.7873 0.036 Uiso 1 1 calc R . .
C1C C 0.6434(3) 0.7790(3) 0.6956(2) 0.0170(7) Uani 1 1 d . . .
C6C C 0.6974(3) 0.8159(3) 0.7953(2) 0.0257(8) Uani 1 1 d . . .
H6CA H 0.7386 0.7811 0.8167 0.031 Uiso 1 1 calc R . .
C4A C 0.8790(3) 0.0428(3) 0.6639(3) 0.0291(8) Uani 1 1 d . . .
H4AA H 0.8800 -0.0212 0.6207 0.035 Uiso 1 1 calc R . .
C1A C 0.8738(3) 0.2307(3) 0.7922(2) 0.0167(7) Uani 1 1 d . . .
C6B C 0.7815(3) 0.2512(3) 1.0104(2) 0.0212(7) Uani 1 1 d . . .
H6BA H 0.8585 0.2607 1.0290 0.025 Uiso 1 1 calc R . .
C2D C 0.6667(3) 0.7394(3) 0.4516(2) 0.0246(8) Uani 1 1 d . . .
H2DA H 0.5855 0.7187 0.4439 0.030 Uiso 1 1 calc R . .
C6F C 1.1131(3) 0.8430(3) 0.7688(2) 0.0247(8) Uani 1 1 d . . .
H6FA H 1.0565 0.8024 0.7981 0.030 Uiso 1 1 calc R . .
C2E C 1.2830(3) 0.6294(3) 0.7059(2) 0.0234(8) Uani 1 1 d . . .
H2EA H 1.3178 0.6922 0.6847 0.028 Uiso 1 1 calc R . .
C2C C 0.5831(3) 0.8328(3) 0.6651(3) 0.0245(8) Uani 1 1 d . . .
H2CA H 0.5470 0.8088 0.5984 0.029 Uiso 1 1 calc R . .
C3D C 0.7287(4) 0.7890(3) 0.3908(3) 0.0353(9) Uani 1 1 d . . .
H3DA H 0.6891 0.8013 0.3415 0.042 Uiso 1 1 calc R . .
C2B C 0.6392(3) 0.2745(3) 0.9088(3) 0.0303(9) Uani 1 1 d . . .
H2BA H 0.6200 0.2990 0.8593 0.036 Uiso 1 1 calc R . .
C1D C 0.7267(3) 0.7210(3) 0.5241(2) 0.0181(7) Uani 1 1 d . . .
C6A C 0.9302(3) 0.1773(3) 0.8275(3) 0.0242(8) Uani 1 1 d . . .
H6AA H 0.9664 0.2047 0.8947 0.029 Uiso 1 1 calc R . .
C3A C 0.8237(3) 0.0969(3) 0.6281(3) 0.0298(8) Uani 1 1 d . . .
H3AA H 0.7887 0.0702 0.5608 0.036 Uiso 1 1 calc R . .
C1F C 1.1402(3) 0.7812(3) 0.6911(2) 0.0203(7) Uani 1 1 d . . .
C3E C 1.3538(3) 0.5884(3) 0.7429(3) 0.0280(8) Uani 1 1 d . . .
H3EA H 1.4363 0.6247 0.7473 0.034 Uiso 1 1 calc R . .
C1E C 1.1612(3) 0.5773(3) 0.7005(2) 0.0178(7) Uani 1 1 d . . .
C5E C 1.1818(3) 0.4421(4) 0.7666(3) 0.0342(9) Uani 1 1 d . . .
H5EA H 1.1474 0.3787 0.7870 0.041 Uiso 1 1 calc R . .
C2F C 1.2246(3) 0.8424(3) 0.6479(3) 0.0285(8) Uani 1 1 d . . .
H2FA H 1.2431 0.8016 0.5962 0.034 Uiso 1 1 calc R . .
C5C C 0.6897(3) 0.9051(3) 0.8625(3) 0.0336(9) Uani 1 1 d . . .
H5CA H 0.7255 0.9296 0.9293 0.040 Uiso 1 1 calc R . .
C3B C 0.5539(3) 0.2248(4) 0.9562(3) 0.0409(11) Uani 1 1 d . . .
H3BA H 0.4769 0.2157 0.9386 0.049 Uiso 1 1 calc R . .
C4E C 1.3038(3) 0.4956(4) 0.7728(3) 0.0319(9) Uani 1 1 d . . .
H4EA H 1.3519 0.4684 0.7972 0.038 Uiso 1 1 calc R . .
C4C C 0.6296(3) 0.9575(3) 0.8316(3) 0.0300(9) Uani 1 1 d . . .
H4CA H 0.6249 1.0173 0.8774 0.036 Uiso 1 1 calc R . .
C3 C 1.0328(3) 0.5674(3) 0.5206(2) 0.0179(7) Uani 1 1 d . . .
H3A H 0.9830 0.5940 0.4918 0.021 Uiso 1 1 calc R . .
H3B H 1.1085 0.5978 0.5029 0.021 Uiso 1 1 calc R . .
C100 C 0.4976(13) 0.0087(12) 0.5136(9) 0.043(2) Uiso 0.50 1 d P . .
O100 O 0.4926(7) 0.0928(6) 0.5866(5) 0.072(2) Uiso 0.50 1 d P . .
C200 C 0.3441(7) 0.3593(6) 0.9588(4) 0.083(2) Uani 1 1 d . . .
O200 O 0.2595(6) 0.2429(5) 0.9518(5) 0.093(3) Uani 0.665(8) 1 d P A 1
O201 O 0.3595(9) 0.3141(9) 0.8729(8) 0.062(4) Uani 0.335(8) 1 d P A 2
C300 C 1.004(3) 1.000(3) 0.987(2) 0.056(6) Uiso 0.25 1 d P . .
O300 O 1.1036(10) 1.0897(10) 0.9731(8) 0.043(3) Uiso 0.25 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nd1 0.01564(10) 0.01977(12) 0.01647(11) 0.00954(8) 0.00439(7) 0.01060(8)
P1 0.0152(4) 0.0124(4) 0.0121(4) 0.0041(3) 0.0015(3) 0.0065(3)
P3 0.0149(4) 0.0171(5) 0.0152(4) 0.0052(4) 0.0047(3) 0.0077(4)
P2 0.0155(4) 0.0125(4) 0.0132(4) 0.0049(3) 0.0020(3) 0.0072(3)
Cl3 0.0226(4) 0.0575(7) 0.0355(5) 0.0245(5) 0.0154(4) 0.0232(5)
Cl2 0.0287(4) 0.0266(5) 0.0182(4) 0.0077(4) 0.0004(3) 0.0117(4)
Cl1 0.0227(4) 0.0206(4) 0.0184(4) 0.0045(3) 0.0017(3) 0.0100(4)
O1 0.0199(11) 0.0166(12) 0.0180(12) 0.0080(10) 0.0028(9) 0.0094(10)
O2 0.0234(12) 0.0212(13) 0.0192(12) 0.0084(10) 0.0027(10) 0.0133(11)
O3 0.0180(11) 0.0203(13) 0.0198(12) 0.0065(10) 0.0066(9) 0.0089(10)
C3F 0.039(2) 0.029(2) 0.041(2) 0.020(2) 0.0129(19) 0.0103(19)
C5F 0.046(2) 0.028(2) 0.025(2) 0.0063(17) 0.0038(17) 0.023(2)
C4F 0.046(2) 0.021(2) 0.037(2) 0.0111(18) 0.0005(19) 0.0125(19)
C4D 0.049(3) 0.035(2) 0.037(2) 0.020(2) 0.028(2) 0.015(2)
C5B 0.031(2) 0.028(2) 0.0165(18) 0.0089(16) 0.0070(15) 0.0099(17)
C1 0.0143(15) 0.0122(17) 0.0125(16) 0.0017(14) -0.0005(12) 0.0056(13)
C6D 0.0263(18) 0.025(2) 0.029(2) 0.0086(16) 0.0109(16) 0.0154(17)
C6E 0.0211(17) 0.030(2) 0.032(2) 0.0160(17) 0.0126(15) 0.0139(16)
C5D 0.030(2) 0.031(2) 0.044(2) 0.0116(19) 0.0220(19) 0.0133(18)
C2 0.0159(15) 0.0136(17) 0.0156(16) 0.0044(14) 0.0017(13) 0.0066(14)
C2A 0.0269(18) 0.0213(19) 0.0205(18) 0.0047(15) 0.0037(15) 0.0124(16)
C1B 0.0223(17) 0.0126(17) 0.0162(17) 0.0025(14) 0.0030(13) 0.0069(14)
C4B 0.031(2) 0.041(2) 0.033(2) 0.0180(19) 0.0192(18) 0.0128(19)
C3C 0.031(2) 0.024(2) 0.039(2) 0.0085(18) 0.0109(17) 0.0170(18)
C5A 0.034(2) 0.026(2) 0.039(2) 0.0157(18) 0.0148(18) 0.0205(18)
C1C 0.0153(15) 0.0143(17) 0.0175(17) 0.0049(14) 0.0062(13) 0.0044(14)
C6C 0.0267(18) 0.028(2) 0.0217(18) 0.0082(16) 0.0047(15) 0.0141(17)
C4A 0.031(2) 0.0154(19) 0.034(2) 0.0024(16) 0.0160(17) 0.0080(16)
C1A 0.0158(15) 0.0121(17) 0.0185(17) 0.0049(14) 0.0050(13) 0.0042(14)
C6B 0.0226(17) 0.0201(19) 0.0182(17) 0.0071(15) 0.0045(14) 0.0087(15)
C2D 0.0263(18) 0.024(2) 0.0222(18) 0.0103(16) 0.0057(15) 0.0103(16)
C6F 0.0274(18) 0.023(2) 0.0217(18) 0.0067(16) 0.0037(15) 0.0124(16)
C2E 0.0205(17) 0.025(2) 0.0231(18) 0.0091(16) 0.0073(14) 0.0094(16)
C2C 0.0268(18) 0.023(2) 0.0236(19) 0.0061(16) 0.0056(15) 0.0143(16)
C3D 0.044(2) 0.036(2) 0.029(2) 0.0216(19) 0.0129(18) 0.016(2)
C2B 0.0266(19) 0.040(2) 0.032(2) 0.0218(19) 0.0100(16) 0.0175(18)
C1D 0.0252(17) 0.0135(17) 0.0170(17) 0.0065(14) 0.0084(14) 0.0096(15)
C6A 0.0298(19) 0.023(2) 0.0221(18) 0.0089(16) 0.0080(15) 0.0152(17)
C3A 0.033(2) 0.027(2) 0.0193(19) -0.0002(16) 0.0052(16) 0.0121(18)
C1F 0.0186(16) 0.0185(18) 0.0203(17) 0.0069(15) 0.0009(14) 0.0077(15)
C3E 0.0173(17) 0.038(2) 0.028(2) 0.0089(18) 0.0075(15) 0.0145(17)
C1E 0.0200(16) 0.0222(19) 0.0135(16) 0.0049(14) 0.0062(13) 0.0129(15)
C5E 0.037(2) 0.041(2) 0.046(2) 0.030(2) 0.0212(19) 0.027(2)
C2F 0.0299(19) 0.025(2) 0.032(2) 0.0121(17) 0.0114(16) 0.0132(17)
C5C 0.035(2) 0.036(2) 0.0178(19) 0.0011(17) 0.0058(16) 0.0137(19)
C3B 0.0200(19) 0.061(3) 0.051(3) 0.031(2) 0.0158(18) 0.020(2)
C4E 0.034(2) 0.046(3) 0.034(2) 0.020(2) 0.0144(17) 0.031(2)
C4C 0.030(2) 0.018(2) 0.035(2) 0.0021(17) 0.0161(17) 0.0091(17)
C3 0.0190(16) 0.0162(18) 0.0153(16) 0.0046(14) 0.0039(13) 0.0072(14)
C200 0.141(6) 0.086(5) 0.079(4) 0.050(4) 0.077(4) 0.079(5)
O200 0.097(5) 0.072(5) 0.103(5) 0.003(4) 0.058(4) 0.046(4)
O201 0.070(7) 0.062(8) 0.069(8) 0.035(6) 0.028(6) 0.037(6)
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
Nd1 O2 2.360(3) . ?
Nd1 O1 2.374(3) . ?
Nd1 O3 2.388(3) . ?
Nd1 Cl3 2.709(3) . ?
Nd1 Cl2 2.781(4) . ?
Nd1 Cl1 2.793(4) . ?
P1 O1 1.533(2) . ?
P1 C1B 1.822(4) . ?
P1 C1 1.823(4) . ?
P1 C1A 1.825(4) . ?
P3 O3 1.521(3) . ?
P3 C1F 1.824(4) . ?
P3 C3 1.829(4) . ?
P3 C1E 1.831(3) . ?
P2 O2 1.532(2) . ?
P2 C1D 1.820(3) . ?
P2 C1C 1.824(4) . ?
P2 C2 1.832(4) . ?
C3F C2F 1.400(5) . ?
C3F C4F 1.405(6) . ?
C5F C4F 1.398(6) . ?
C5F C6F 1.401(5) . ?
C4D C3D 1.395(6) . ?
C4D C5D 1.406(6) . ?
C5B C4B 1.396(5) . ?
C5B C6B 1.404(5) . ?
C1 C1 1.575(6) 2_767 ?
C6D C5D 1.406(5) . ?
C6D C1D 1.411(5) . ?
C6E C5E 1.411(5) . ?
C6E C1E 1.414(5) . ?
C2 C2 1.554(6) 2_666 ?
C2A C3A 1.399(5) . ?
C2A C1A 1.421(5) . ?
C1B C2B 1.405(5) . ?
C1B C6B 1.426(4) . ?
C4B C3B 1.405(5) . ?
C3C C4C 1.405(5) . ?
C3C C2C 1.412(5) . ?
C5A C6A 1.409(5) . ?
C5A C4A 1.412(5) . ?
C1C C2C 1.418(5) . ?
C1C C6C 1.419(5) . ?
C6C C5C 1.415(5) . ?
C4A C3A 1.409(5) . ?
C1A C6A 1.408(5) . ?
C2D C3D 1.412(5) . ?
C2D C1D 1.413(5) . ?
C6F C1F 1.426(5) . ?
C2E C1E 1.407(5) . ?
C2E C3E 1.416(5) . ?
C2B C3B 1.415(5) . ?
C1F C2F 1.415(5) . ?
C3E C4E 1.390(5) . ?
C5E C4E 1.406(5) . ?
C5C C4C 1.403(5) . ?
C3 C3 1.560(6) 2_766 ?
C100 C100 0.44(2) 2_656 ?
C100 O100 1.394(13) . ?
C100 O100 1.815(15) 2_656 ?
O100 C100 1.815(15) 2_656 ?
C200 O201 1.351(11) . ?
C200 O200 1.463(9) . ?
C300 C300 0.40(6) 2_777 ?
C300 O300 1.44(3) . ?
C300 O300 1.71(3) 2_777 ?
O300 C300 1.71(3) 2_777 ?