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data_exp_502_twin1_hklf4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   13.8947(6)
_cell_length_b                   11.5388(5)
_cell_length_c                   20.3238(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.084(5)
_cell_angle_gamma                90
_cell_volume                     3114.7
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.0251(2) 0.2874(2) 0.31087(14)
C2 C 0.94262(19) 0.2918(2) 0.33808(14)
C3 C 0.94149(19) 0.3623(2) 0.39638(13)
H3 H 0.9969 0.4089 0.4166
C4 C 0.86317(19) 0.3632(2) 0.42274(13)
H4 H 0.8663 0.4104 0.4604
C5 C 0.77435(19) 0.2932(2) 0.39428(14)
C6 C 0.6929(2) 0.2895(2) 0.42168(14)
C7 C 0.6069(2) 0.2194(3) 0.39234(15)
C8 C 0.60760(19) 0.1559(2) 0.33405(14)
H8 H 0.5516 0.1105 0.3133
C9 C 0.6864(2) 0.1561(2) 0.30499(14)
C10 C 0.6842(2) 0.0878(3) 0.24563(14)
H10 H 0.6278 0.0431 0.2249
C11 C 0.7631(2) 0.0873(3) 0.21916(15)
H11 H 0.7601 0.0418 0.1808
C12 C 0.8516(2) 0.1562(2) 0.24960(14)
C13 C 0.93442(19) 0.1562(2) 0.22399(14)
H13 H 0.9304 0.1118 0.1851
C14 C 1.0229(2) 0.2185(3) 0.25294(15)
C15 C 0.8550(2) 0.2246(3) 0.30790(15)
C16 C 0.7723(2) 0.2248(3) 0.33587(15)
C17 C 1.11127(18) 0.3648(2) 0.34762(13)
C18 C 1.1806(2) 0.2174(3) 0.43825(15)
C19 C 1.2569(7) 0.1148(8) 0.5399(4)
H19A H 1.2406 0.0496 0.5085
H19B H 1.3274 0.1095 0.5662
C20 C 1.1985(5) 0.1137(6) 0.5825(3)
H20A H 1.2168 0.0491 0.6133
H20B H 1.1292 0.1069 0.5558
H20C H 1.2080 0.1844 0.6085
C21 C 0.70504(18) 0.3674(2) 0.48273(13)
C22 C 0.8026(2) 0.2211(3) 0.56340(16)
C23A C 0.8976(9) 0.1214(12) 0.6669(6)
H23C H 0.8933 0.0603 0.6333
H23D H 0.8629 0.0957 0.6993
C24A C 1.0065(7) 0.1472(9) 0.7043(5)
H24D H 1.0103 0.1939 0.7441
H24E H 1.0364 0.1883 0.6741
H24F H 1.0421 0.0759 0.7184
C25 C 1.1087(2) 0.2108(3) 0.21953(15)
C26 C 1.2130(2) 0.2021(3) 0.27273(16)
H26A H 1.2293 0.2746 0.2966
H26B H 1.2624 0.1846 0.2497
H26C H 1.2123 0.1418 0.3051
C27 C 1.1056(2) 0.3191(3) 0.17453(16)
H27A H 1.0412 0.3239 0.1403
H27B H 1.1576 0.3138 0.1523
H27C H 1.1161 0.3872 0.2029
C28 C 1.0977(2) 0.1043(3) 0.17322(16)
H28A H 1.0950 0.0358 0.1995
H28B H 1.1543 0.0996 0.1553
H28C H 1.0368 0.1106 0.1358
C29 C 0.5133(2) 0.2138(3) 0.41809(15)
C30 C 0.5392(2) 0.2154(3) 0.49688(16)
H30A H 0.5890 0.1572 0.5159
H30B H 0.4797 0.1996 0.5101
H30C H 0.5652 0.2902 0.5138
C31 C 0.4534(2) 0.1020(3) 0.39464(15)
H31A H 0.4291 0.1003 0.3453
H31B H 0.3974 0.0993 0.4132
H31C H 0.4962 0.0362 0.4108
C32 C 0.4447(2) 0.3172(3) 0.38851(16)
H32A H 0.4813 0.3881 0.4023
H32B H 0.3872 0.3159 0.4055
H32C H 0.4229 0.3124 0.3392
N1 N 1.17618(17) 0.3274(2) 0.40831(12)
H1 H 1.2160(19) 0.379(2) 0.4299(13)
N2 N 0.76259(17) 0.3315(2) 0.54522(12)
H2 H 0.782(2) 0.381(2) 0.5779(12)
O1A O 1.2377(12) 0.2230(17) 0.5020(7)
O2 O 1.13102(17) 0.13540(18) 0.41381(11)
O3 O 0.8515(4) 0.2267(7) 0.6326(3)
O4 O 0.78840(17) 0.13777(19) 0.52684(11)
S1 S 1.11933(5) 0.49830(6) 0.32166(3)
S2 S 0.66286(5) 0.50231(6) 0.47268(3)
Cl1 Cl 0.0400(7) 0.2227(8) 0.5467(5)
Cl2 Cl 0.0577(8) -0.0289(10) 0.5588(7)
C0AA C 0.002(2) 0.0891(8) 0.5102(19)
H0AA H 0.0168 0.0855 0.4664
H0AB H -0.0700 0.0829 0.5009
Cl1 Cl -0.0400(7) -0.2227(8) 0.4533(5)
Cl2 Cl -0.0577(8) 0.0289(10) 0.4412(7)
C0AA C -0.002(2) -0.0891(8) 0.4898(19)
H0AA H -0.0168 -0.0855 0.5336
H0AB H 0.0700 -0.0829 0.4991
C19A C 1.2831(10) 0.1200(14) 0.5412(7)
H19C H 1.2287 0.0643 0.5265
H19D H 1.3437 0.0843 0.5361
C20A C 1.2979(10) 0.1477(9) 0.6111(5)
H20D H 1.2940 0.0784 0.6362
H20E H 1.2468 0.2011 0.6148
H20F H 1.3630 0.1826 0.6296
C23 C 0.9179(6) 0.1182(7) 0.6515(4)
H23A H 0.9183 0.1133 0.6992
H23B H 0.8785 0.0541 0.6265
C24 C 1.0060(5) 0.1135(6) 0.6475(5)
H24A H 1.0437 0.1786 0.6712
H24B H 1.0046 0.1155 0.6000
H24C H 1.0373 0.0429 0.6682
O1 O 1.2590(5) 0.2217(9) 0.4976(4)
O3A O 0.8748(9) 0.2267(13) 0.6222(6)

#END
