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[ Last edited by yyct1984 on 2010-4-26 at 16:18 ]
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wsht212(½ð±Ò+1):лл½»Á÷£¬Ï£Íû³£À´£¡ 2010-05-13 07:56:12
data_CSD_CIF_JEVQUX
_audit_creation_date 2007-04-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JEVQUX
_chemical_formula_sum 'C20 H36 N5 O10 P1'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.0590(12)
_cell_length_b 11.221(2)
_cell_length_c 20.972(4)
_cell_angle_alpha 93.88(3)
_cell_angle_beta 97.49(3)
_cell_angle_gamma 102.97(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.75341(16) 0.97471(8) 0.23621(4)
O1 O 0.5946(5) 0.8015(3) 0.30524(14)
O2 O 0.9603(4) 1.0277(3) 0.28273(12)
O3 O 0.5472(4) 1.0370(2) 0.24088(13)
O4 O 0.6831(4) 1.2485(2) 0.26641(13)
O5 O 0.3871(5) 1.2529(3) 0.19149(19)
O6 O 0.7855(4) 0.9847(3) 0.16328(12)
O7 O 1.0203(5) 0.9437(2) 0.08986(12)
O8 O 1.0841(6) 0.7989(3) 0.15323(14)
N1 N 0.3901(5) 0.2943(3) 0.40129(14)
N2 N 0.2308(5) 0.4655(3) 0.37057(16)
N3 N 0.7956(5) 0.5952(3) 0.45640(15)
N4 N 0.4979(5) 0.6617(3) 0.40835(14)
N5 N 0.7522(5) 0.3167(3) 0.45867(15)
H1 H 0.72800 0.23800 0.45720
H2 H 0.88060 0.36210 0.47790
C1 C 0.5904(6) 0.3685(3) 0.43117(16)
C2 C 0.2279(7) 0.3469(4) 0.37362(19)
H3 H 0.09370 0.29230 0.35360
C3 C 0.4331(6) 0.5350(3) 0.40107(16)
C4 C 0.7140(7) 0.6912(3) 0.44195(18)
H4 H 0.79670 0.77180 0.45370
C5 C 0.6147(6) 0.4960(3) 0.43082(16)
C6 C 0.3599(7) 0.7461(4) 0.3851(2)
H5 H 0.41990 0.82640 0.40900
H6 H 0.20340 0.71620 0.39270
C7 C 0.3626(7) 0.7573(4) 0.3141(2)
H7 H 0.29850 0.67790 0.28950
H8 H 0.27200 0.81410 0.29940
C8 C 0.6271(7) 0.8168(3) 0.24040(19)
H9 H 0.48140 0.79230 0.21210
H10 H 0.72670 0.76630 0.22690
C9 C 0.5557(7) 1.1388(3) 0.2865(2)
H11 H 0.40150 1.14660 0.29000
H12 H 0.62710 1.12510 0.32870
C10 C 0.5739(7) 1.2998(3) 0.2189(2)
C11 C 0.7212(6) 1.4214(3) 0.20564(18)
C12 C 0.6020(8) 1.4683(5) 0.1465(2)
H13 H 0.58700 1.41110 0.10920
H14 H 0.69170 1.54700 0.13930
H15 H 0.45290 1.47620 0.15420
C13 C 0.9561(8) 1.4044(4) 0.1939(2)
H16 H 0.93890 1.34820 0.15600
H17 H 1.02550 1.37200 0.23050
H18 H 1.05140 1.48220 0.18780
C14 C 0.7479(8) 1.5118(4) 0.2660(2)
H19 H 0.60000 1.52260 0.27310
H20 H 0.84330 1.58960 0.25970
H21 H 0.81720 1.47990 0.30280
C15 C 1.0084(7) 1.0212(4) 0.1449(2)
H22 H 1.03660 1.10600 0.13500
H23 H 1.12420 1.01480 0.18020
C16 C 1.0733(7) 0.8336(4) 0.10061(19)
C17 C 1.1098(7) 0.7685(4) 0.0388(2)
C18 C 1.2884(8) 0.8558(5) 0.0072(2)
H24 H 1.43180 0.87750 0.03570
H25 H 1.23640 0.92880 -0.00110
H26 H 1.30850 0.81550 -0.03280
C19 C 0.8825(8) 0.7325(5) -0.0069(2)
H27 H 0.83180 0.80510 -0.01690
H28 H 0.77000 0.68010 0.01340
H29 H 0.90300 0.68950 -0.04600
C20 C 1.1993(11) 0.6558(5) 0.0550(3)
H30 H 1.34180 0.68110 0.08380
H31 H 1.22270 0.61370 0.01590
H32 H 1.08960 0.60160 0.07540
O9 O 0.1519(6) 0.0473(3) 0.41309(15)
H33 H 0.074(7) 0.026(4) 0.3769(11)
H34 H 0.259(6) 0.104(3) 0.409(2)
O10 O 0.7432(7) 0.0551(4) 0.4682(2)
H35 H 0.759(8) 0.030(5) 0.5042(13)
H36 H 0.860(5) 0.059(5) 0.452(2)


[ Last edited by µÛ·ò on 2010-5-12 at 10:00 ]
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yyct1984

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