data_4300954
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum  'C42 H36 Cl3 N3 O12 P3 Pr'
_chemical_formula_weight  1114.91
_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  12.0813(16)
_cell_length_b  15.0042(19)
_cell_length_c  15.599(2)
_cell_angle_alpha  114.896(14)
_cell_angle_beta  90.231(11)
_cell_angle_gamma  109.244(12)
_cell_volume  2387.7(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.551
_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
Pr1 Pr -0.079094(18) 0.804527(15) 0.669997(14) 0.01603(6) Uani 1 1 d . . .
P1 P 0.10148(8) 1.05068(7) 0.64235(6) 0.0160(2) Uani 1 1 d . . .
P2 P 0.13379(8) 0.66147(7) 0.55622(6) 0.0168(2) Uani 1 1 d . . .
P3 P 0.10543(8) 0.90639(7) 0.91833(6) 0.0183(2) Uani 1 1 d . . .
O1 O 0.0603(2) 0.94988(17) 0.65316(15) 0.0195(5) Uani 1 1 d . . .
O2 O 0.0587(2) 0.72264(17) 0.61073(15) 0.0216(6) Uani 1 1 d . . .
O3 O 0.0405(2) 0.86402(17) 0.81863(15) 0.0204(5) Uani 1 1 d . . .
O11 O -0.1415(2) 0.64877(18) 0.71283(17) 0.0273(6) Uani 1 1 d . . .
O12 O -0.2409(2) 0.7526(2) 0.76355(18) 0.0337(7) Uani 1 1 d . . .
O13 O -0.2511(3) 0.6414(2) 0.8219(2) 0.0531(9) Uani 1 1 d . . .
O21 O -0.2240(2) 0.63658(18) 0.53154(16) 0.0244(6) Uani 1 1 d . . .
O22 O -0.1094(2) 0.75031(17) 0.48773(15) 0.0219(6) Uani 1 1 d . . .
O23 O -0.2246(3) 0.5944(2) 0.37999(17) 0.0462(8) Uani 1 1 d . . .
O31 O -0.2232(2) 0.87980(19) 0.63061(16) 0.0286(6) Uani 1 1 d . . .
O32 O -0.1352(2) 0.96521(19) 0.77774(16) 0.0290(6) Uani 1 1 d . . .
O33 O -0.2482(2) 1.0250(2) 0.72592(19) 0.0360(7) Uani 1 1 d . . .
N10 N -0.2125(3) 0.6797(3) 0.7675(2) 0.0320(8) Uani 1 1 d . . .
N20 N -0.1879(3) 0.6584(2) 0.4635(2) 0.0238(7) Uani 1 1 d . . .
N30 N -0.2035(3) 0.9590(2) 0.7124(2) 0.0238(7) Uani 1 1 d . . .
C1 C 0.0033(3) 1.0437(2) 0.5498(2) 0.0174(8) Uani 1 1 d . . .
H1A H -0.0759 1.0314 0.5663 0.021 Uiso 1 1 calc R . .
H1B H 0.0307 1.1111 0.5476 0.021 Uiso 1 1 calc R . .
C2 C 0.0634(3) 0.5242(3) 0.5276(2) 0.0219(8) Uani 1 1 d . . .
H2A H 0.1104 0.4856 0.4894 0.026 Uiso 1 1 calc R . .
H2B H 0.0613 0.5167 0.5865 0.026 Uiso 1 1 calc R . .
C3 C 0.0205(3) 0.9595(3) 1.0067(2) 0.0226(8) Uani 1 1 d . . .
H3A H -0.0489 0.9021 1.0041 0.027 Uiso 1 1 calc R . .
H3B H 0.0682 0.9932 1.0698 0.027 Uiso 1 1 calc R . .
C1A C 0.2495(3) 1.0769(3) 0.6142(2) 0.0182(8) Uani 1 1 d . . .
C2A C 0.2970(3) 1.1467(3) 0.5760(3) 0.0289(9) Uani 1 1 d . . .
H2AA H 0.2501 1.1778 0.5605 0.035 Uiso 1 1 calc R . .
C3A C 0.4136(4) 1.1705(3) 0.5607(3) 0.0383(11) Uani 1 1 d . . .
H3AA H 0.4445 1.2168 0.5343 0.046 Uiso 1 1 calc R . .
C4A C 0.4840(4) 1.1260(3) 0.5844(3) 0.0359(10) Uani 1 1 d . . .
H4AA H 0.5625 1.1424 0.5741 0.043 Uiso 1 1 calc R . .
C5A C 0.4386(4) 1.0573(3) 0.6233(3) 0.0371(10) Uani 1 1 d . . .
H5AA H 0.4867 1.0279 0.6400 0.045 Uiso 1 1 calc R . .
C6A C 0.3219(3) 1.0318(3) 0.6377(3) 0.0287(9) Uani 1 1 d . . .
H6AA H 0.2913 0.9845 0.6632 0.034 Uiso 1 1 calc R . .
C1B C 0.1097(3) 1.1630(3) 0.7517(2) 0.0185(8) Uani 1 1 d . . .
C2B C 0.1480(4) 1.1674(3) 0.8377(3) 0.0366(11) Uani 1 1 d . . .
H2BA H 0.1649 1.1112 0.8376 0.044 Uiso 1 1 calc R . .
C3B C 0.1614(4) 1.2539(3) 0.9235(3) 0.0380(11) Uani 1 1 d . . .
H3BA H 0.1889 1.2563 0.9805 0.046 Uiso 1 1 calc R . .
C4B C 0.1345(4) 1.3362(3) 0.9251(3) 0.0392(11) Uani 1 1 d . . .
H4BA H 0.1419 1.3939 0.9831 0.047 Uiso 1 1 calc R . .
C5B C 0.0968(5) 1.3329(4) 0.8407(3) 0.0645(16) Uani 1 1 d . . .
H5BA H 0.0782 1.3887 0.8416 0.077 Uiso 1 1 calc R . .
C6B C 0.0858(4) 1.2478(3) 0.7542(3) 0.0488(13) Uani 1 1 d . . .
H6BA H 0.0623 1.2477 0.6972 0.059 Uiso 1 1 calc R . .
C1C C 0.2774(3) 0.7090(3) 0.6254(2) 0.0199(8) Uani 1 1 d . . .
C2C C 0.3750(3) 0.7801(3) 0.6127(3) 0.0351(10) Uani 1 1 d . . .
H2CA H 0.3667 0.7996 0.5645 0.042 Uiso 1 1 calc R . .
C3C C 0.4839(4) 0.8225(4) 0.6697(3) 0.0445(12) Uani 1 1 d . . .
H3CA H 0.5484 0.8695 0.6594 0.053 Uiso 1 1 calc R . .
C4C C 0.4974(4) 0.7956(3) 0.7412(3) 0.0432(11) Uani 1 1 d . . .
H4CA H 0.5710 0.8245 0.7800 0.052 Uiso 1 1 calc R . .
C5C C 0.4016(4) 0.7252(4) 0.7560(3) 0.0570(14) Uani 1 1 d . . .
H5CA H 0.4108 0.7066 0.8046 0.068 Uiso 1 1 calc R . .
C6C C 0.2922(4) 0.6825(3) 0.6986(3) 0.0443(12) Uani 1 1 d . . .
H6CA H 0.2279 0.6356 0.7092 0.053 Uiso 1 1 calc R . .
C1D C 0.1550(3) 0.6727(3) 0.4466(2) 0.0197(8) Uani 1 1 d . . .
C2D C 0.1569(3) 0.7640(3) 0.4430(3) 0.0269(9) Uani 1 1 d . . .
H2DA H 0.1420 0.8162 0.4951 0.032 Uiso 1 1 calc R . .
C3D C 0.1811(4) 0.7768(4) 0.3610(3) 0.0458(13) Uani 1 1 d . . .
H3DA H 0.1844 0.8386 0.3588 0.055 Uiso 1 1 calc R . .
C4D C 0.2001(4) 0.6986(4) 0.2834(3) 0.0508(13) Uani 1 1 d . . .
H4DA H 0.2150 0.7070 0.2284 0.061 Uiso 1 1 calc R . .
C5D C 0.1972(4) 0.6082(4) 0.2865(3) 0.0495(13) Uani 1 1 d . . .
H5DA H 0.2093 0.5553 0.2332 0.059 Uiso 1 1 calc R . .
C6D C 0.1764(3) 0.5944(3) 0.3681(3) 0.0326(10) Uani 1 1 d . . .
H6DA H 0.1768 0.5336 0.3704 0.039 Uiso 1 1 calc R . .
C1E C 0.1292(3) 0.8048(3) 0.9396(2) 0.0219(8) Uani 1 1 d . . .
C2E C 0.0830(4) 0.7007(3) 0.8710(3) 0.0428(11) Uani 1 1 d . . .
H2EA H 0.0407 0.6829 0.8125 0.051 Uiso 1 1 calc R . .
C3E C 0.0997(4) 0.6229(3) 0.8892(4) 0.0560(14) Uani 1 1 d . . .
H3EA H 0.0681 0.5528 0.8431 0.067 Uiso 1 1 calc R . .
C4E C 0.1626(4) 0.6490(4) 0.9753(3) 0.0464(12) Uani 1 1 d . . .
H4EA H 0.1750 0.5967 0.9867 0.056 Uiso 1 1 calc R . .
C5E C 0.2073(4) 0.7517(3) 1.0444(3) 0.0396(11) Uani 1 1 d . . .
H5EA H 0.2486 0.7690 1.1030 0.047 Uiso 1 1 calc R . .
C6E C 0.1908(3) 0.8297(3) 1.0267(3) 0.0306(9) Uani 1 1 d . . .
H6EA H 0.2213 0.8995 1.0735 0.037 Uiso 1 1 calc R . .
C1F C 0.2471(3) 1.0075(3) 0.9390(2) 0.0213(8) Uani 1 1 d . . .
C2F C 0.3215(4) 0.9874(3) 0.8703(3) 0.0389(11) Uani 1 1 d . . .
H2FA H 0.2979 0.9221 0.8167 0.047 Uiso 1 1 calc R . .
C3F C 0.4292(4) 1.0640(4) 0.8819(3) 0.0553(13) Uani 1 1 d . . .
H3FA H 0.4791 1.0496 0.8368 0.066 Uiso 1 1 calc R . .
C4F C 0.4645(4) 1.1632(4) 0.9604(3) 0.0527(13) Uani 1 1 d . . .
H4FA H 0.5367 1.2154 0.9669 0.063 Uiso 1 1 calc R . .
C5F C 0.3921(4) 1.1835(3) 1.0282(3) 0.0444(12) Uani 1 1 d . . .
H5FA H 0.4150 1.2496 1.0807 0.053 Uiso 1 1 calc R . .
C6F C 0.2848(3) 1.1053(3) 1.0183(3) 0.0297(9) Uani 1 1 d . . .
H6FA H 0.2375 1.1187 1.0655 0.036 Uiso 1 1 calc R . .
C100 C -0.4976(4) 0.5289(4) 0.5515(3) 0.0625(15) Uani 1 1 d . . .
Cl10 Cl -0.44083(13) 0.45334(12) 0.59811(12) 0.0806(5) Uani 1 1 d . . .
C200 C -0.438(2) 0.5599(19) 0.1928(16) 0.147(12) Uani 0.492(8) 1 d PDU A 1
Cl20 Cl -0.3686(4) 0.4641(2) 0.1495(3) 0.0624(11) Uani 0.492(8) 1 d PDU A 1
C300 C -0.5179(18) 0.5481(16) 0.1335(10) 0.124(8) Uani 0.492(8) 1 d PDU A 1
Cl30 Cl -0.5623(5) 0.6602(5) 0.1567(5) 0.0842(16) Uani 0.492(8) 1 d PDU A 1
C201 C -0.4059(12) 0.5912(10) 0.1912(12) 0.084(5) Uani 0.508(8) 1 d PDU A 2
C301 C -0.496(2) 0.6134(17) 0.1976(8) 0.204(13) Uani 0.508(8) 1 d PDU A 2
Cl21 Cl -0.4120(4) 0.4643(2) 0.1055(4) 0.0656(14) Uani 0.508(8) 1 d PDU A 2
Cl31 Cl -0.5896(3) 0.5976(4) 0.1026(3) 0.0601(14) Uani 0.508(8) 1 d PDU A 2
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
Pr1 0.01801(12) 0.01446(10) 0.01536(10) 0.00600(8) 0.00345(8) 0.00649(8)
P1 0.0166(5) 0.0143(4) 0.0164(5) 0.0070(4) 0.0014(4) 0.0049(4)
P2 0.0189(5) 0.0146(5) 0.0188(5) 0.0082(4) 0.0048(4) 0.0072(4)
P3 0.0228(5) 0.0204(5) 0.0157(5) 0.0079(4) 0.0048(4) 0.0128(4)
O1 0.0202(14) 0.0184(13) 0.0225(13) 0.0112(11) 0.0022(11) 0.0073(11)
O2 0.0225(15) 0.0238(13) 0.0228(13) 0.0098(11) 0.0096(11) 0.0144(11)
O3 0.0224(14) 0.0198(13) 0.0193(12) 0.0084(11) 0.0010(11) 0.0084(11)
O11 0.0325(16) 0.0222(14) 0.0286(14) 0.0129(12) 0.0071(13) 0.0098(12)
O12 0.0358(17) 0.0376(16) 0.0367(16) 0.0212(14) 0.0172(13) 0.0178(14)
O13 0.069(2) 0.057(2) 0.0469(19) 0.0420(18) 0.0246(17) 0.0142(17)
O21 0.0255(15) 0.0234(14) 0.0221(13) 0.0125(11) 0.0031(11) 0.0030(11)
O22 0.0255(15) 0.0175(13) 0.0196(13) 0.0085(11) 0.0010(11) 0.0040(11)
O23 0.068(2) 0.0288(16) 0.0168(14) 0.0020(13) -0.0105(14) -0.0008(15)
O31 0.0309(16) 0.0312(15) 0.0198(13) 0.0036(12) -0.0025(12) 0.0172(13)
O32 0.0364(17) 0.0330(15) 0.0185(13) 0.0048(12) -0.0017(12) 0.0226(13)
O33 0.0386(18) 0.0278(15) 0.0472(17) 0.0129(14) 0.0033(14) 0.0239(14)
N10 0.032(2) 0.0292(19) 0.0268(18) 0.0135(16) 0.0031(16) 0.0003(16)
N20 0.0266(19) 0.0231(17) 0.0199(16) 0.0069(14) -0.0012(14) 0.0110(15)
N30 0.0209(18) 0.0235(17) 0.0296(18) 0.0127(15) 0.0061(15) 0.0101(15)
C1 0.0156(19) 0.0171(18) 0.0205(18) 0.0098(16) -0.0002(15) 0.0053(15)
C2 0.024(2) 0.0178(19) 0.0270(19) 0.0125(17) 0.0043(16) 0.0087(16)
C3 0.029(2) 0.030(2) 0.0201(18) 0.0150(17) 0.0109(17) 0.0203(18)
C1A 0.018(2) 0.0175(18) 0.0141(17) 0.0029(15) 0.0001(15) 0.0060(16)
C2A 0.024(2) 0.038(2) 0.036(2) 0.024(2) 0.0091(18) 0.0145(19)
C3A 0.030(3) 0.047(3) 0.047(3) 0.031(2) 0.017(2) 0.012(2)
C4A 0.020(2) 0.046(3) 0.036(2) 0.014(2) 0.0094(19) 0.011(2)
C5A 0.024(2) 0.052(3) 0.045(3) 0.025(2) 0.009(2) 0.022(2)
C6A 0.025(2) 0.031(2) 0.033(2) 0.0164(19) 0.0080(18) 0.0119(19)
C1B 0.017(2) 0.0159(18) 0.0207(18) 0.0083(15) 0.0023(15) 0.0034(15)
C2B 0.066(3) 0.022(2) 0.024(2) 0.0109(18) 0.006(2) 0.018(2)
C3B 0.060(3) 0.031(2) 0.019(2) 0.0111(18) 0.005(2) 0.012(2)
C4B 0.046(3) 0.030(2) 0.027(2) -0.0028(19) 0.001(2) 0.017(2)
C5B 0.107(5) 0.034(3) 0.046(3) -0.003(2) -0.023(3) 0.047(3)
C6B 0.082(4) 0.033(2) 0.028(2) 0.000(2) -0.016(2) 0.036(3)
C1C 0.019(2) 0.0184(18) 0.0202(18) 0.0037(16) 0.0026(16) 0.0109(16)
C2C 0.026(2) 0.049(3) 0.034(2) 0.025(2) 0.0013(19) 0.008(2)
C3C 0.022(2) 0.063(3) 0.046(3) 0.029(3) 0.002(2) 0.007(2)
C4C 0.025(3) 0.051(3) 0.045(3) 0.017(2) -0.011(2) 0.011(2)
C5C 0.052(3) 0.068(3) 0.054(3) 0.041(3) -0.018(3) 0.008(3)
C6C 0.041(3) 0.044(3) 0.044(3) 0.029(2) -0.010(2) -0.002(2)
C1D 0.017(2) 0.0232(19) 0.0192(18) 0.0097(16) 0.0047(15) 0.0082(16)
C2D 0.027(2) 0.036(2) 0.033(2) 0.0234(19) 0.0148(18) 0.0196(19)
C3D 0.047(3) 0.074(3) 0.063(3) 0.058(3) 0.031(3) 0.042(3)
C4D 0.049(3) 0.098(4) 0.042(3) 0.053(3) 0.024(2) 0.041(3)
C5D 0.052(3) 0.063(3) 0.022(2) 0.009(2) 0.016(2) 0.021(3)
C6D 0.037(3) 0.030(2) 0.029(2) 0.0117(19) 0.0136(19) 0.013(2)
C1E 0.023(2) 0.024(2) 0.0252(19) 0.0131(17) 0.0100(17) 0.0148(17)
C2E 0.059(3) 0.031(2) 0.038(2) 0.010(2) -0.011(2) 0.022(2)
C3E 0.069(4) 0.029(2) 0.069(3) 0.014(3) -0.013(3) 0.027(3)
C4E 0.052(3) 0.043(3) 0.067(3) 0.036(3) 0.009(3) 0.028(2)
C5E 0.052(3) 0.049(3) 0.036(2) 0.027(2) 0.009(2) 0.030(2)
C6E 0.036(3) 0.035(2) 0.028(2) 0.0144(19) 0.0037(19) 0.020(2)
C1F 0.024(2) 0.024(2) 0.0207(19) 0.0119(17) 0.0004(16) 0.0119(17)
C2F 0.035(3) 0.037(2) 0.035(2) 0.011(2) 0.014(2) 0.009(2)
C3F 0.038(3) 0.067(3) 0.054(3) 0.028(3) 0.020(2) 0.009(3)
C4F 0.037(3) 0.048(3) 0.062(3) 0.030(3) -0.005(3) -0.004(2)
C5F 0.044(3) 0.031(2) 0.043(3) 0.008(2) -0.014(2) 0.007(2)
C6F 0.028(2) 0.031(2) 0.028(2) 0.0097(18) -0.0036(18) 0.0135(19)
C100 0.047(3) 0.051(3) 0.074(4) 0.019(3) 0.007(3) 0.012(3)
Cl10 0.0653(10) 0.0763(10) 0.1091(12) 0.0590(10) -0.0002(9) 0.0131(8)
C200 0.25(3) 0.15(2) 0.106(18) 0.060(16) 0.026(15) 0.15(2)
Cl20 0.079(3) 0.0459(16) 0.054(2) 0.0259(15) -0.0108(18) 0.0091(15)
C300 0.17(2) 0.20(2) 0.050(9) 0.049(12) 0.034(11) 0.140(19)
Cl30 0.116(3) 0.077(3) 0.078(3) 0.036(3) 0.057(3) 0.054(3)
C201 0.024(6) 0.074(8) 0.084(11) -0.006(7) -0.006(6) -0.010(5)
C301 0.28(2) 0.28(3) 0.054(8) -0.040(12) -0.067(12) 0.26(2)
Cl21 0.084(3) 0.0459(16) 0.065(3) 0.0243(16) 0.012(2) 0.0215(16)
Cl31 0.062(2) 0.087(3) 0.045(2) 0.038(2) 0.0132(16) 0.0326(19)
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
Pr1 O2 2.354(2) . ?
Pr1 O3 2.375(2) . ?
Pr1 O1 2.393(2) . ?
Pr1 O12 2.556(2) . ?
Pr1 O31 2.560(2) . ?
Pr1 O21 2.561(2) . ?
Pr1 O11 2.576(2) . ?
Pr1 O22 2.594(2) . ?
Pr1 O32 2.602(2) . ?
Pr1 N10 2.975(3) . ?
Pr1 N20 3.005(3) . ?
Pr1 N30 3.014(3) . ?
P1 O1 1.511(2) . ?
P1 C1B 1.797(3) . ?
P1 C1A 1.798(4) . ?
P1 C1 1.811(3) . ?
P2 O2 1.512(2) . ?
P2 C1C 1.790(4) . ?
P2 C1D 1.798(3) . ?
P2 C2 1.799(3) . ?
P3 O3 1.506(2) . ?
P3 C1F 1.791(4) . ?
P3 C3 1.794(3) . ?
P3 C1E 1.797(3) . ?
O11 N10 1.270(4) . ?
O12 N10 1.274(4) . ?
O13 N10 1.227(4) . ?
O21 N20 1.276(3) . ?
O22 N20 1.280(3) . ?
O23 N20 1.215(3) . ?
O31 N30 1.277(4) . ?
O32 N30 1.262(3) . ?
O33 N30 1.221(3) . ?
C1 C1 1.535(6) 2_576 ?
C2 C2 1.533(6) 2_566 ?
C3 C3 1.540(6) 2_577 ?
C1A C2A 1.383(5) . ?
C1A C6A 1.397(5) . ?
C2A C3A 1.383(5) . ?
C3A C4A 1.372(5) . ?
C4A C5A 1.374(5) . ?
C5A C6A 1.380(5) . ?
C1B C6B 1.380(5) . ?
C1B C2B 1.386(5) . ?
C2B C3B 1.378(5) . ?
C3B C4B 1.368(5) . ?
C4B C5B 1.367(6) . ?
C5B C6B 1.380(5) . ?
C1C C2C 1.385(5) . ?
C1C C6C 1.387(5) . ?
C2C C3C 1.374(5) . ?
C3C C4C 1.363(5) . ?
C4C C5C 1.382(6) . ?
C5C C6C 1.381(6) . ?
C1D C2D 1.387(5) . ?
C1D C6D 1.392(5) . ?
C2D C3D 1.390(5) . ?
C3D C4D 1.371(6) . ?
C4D C5D 1.366(6) . ?
C5D C6D 1.383(5) . ?
C1E C2E 1.382(5) . ?
C1E C6E 1.385(5) . ?
C2E C3E 1.385(5) . ?
C3E C4E 1.373(6) . ?
C4E C5E 1.370(6) . ?
C5E C6E 1.383(5) . ?
C1F C6F 1.385(5) . ?
C1F C2F 1.401(5) . ?
C2F C3F 1.372(6) . ?
C3F C4F 1.393(6) . ?
C4F C5F 1.374(6) . ?
C5F C6F 1.387(5) . ?
C100 C100 1.459(10) 2_466 ?
C100 Cl10 1.867(5) . ?
C200 C300 1.24(2) . ?
C200 Cl20 1.794(12) . ?
C300 Cl30 1.826(12) . ?
C201 C301 1.226(18) . ?
C201 Cl21 1.784(12) . ?
C301 Cl31 1.750(10) . ?