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data_CIYSIM
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a                   8.451(3)
_cell_length_b                   14.100(4)
_cell_length_c                   15.812(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1884.14
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.5986(3) 1.1019(2) 0.8915(1)
C2 C 0.5474(3) 1.1594(2) 0.8251(1)
C3 C 0.3890(3) 1.1666(2) 0.8046(2)
C4 C 0.2792(3) 1.1261(2) 0.8569(2)
C5 C 0.2141(3) 1.0351(2) 0.9850(2)
C6 C 0.2641(4) 0.9872(2) 1.0547(2)
C7 C 0.4678(4) 0.8992(2) 1.1341(2)
C8 C 0.6154(4) 0.8651(2) 1.1412(2)
C9 C 0.8712(4) 0.8291(2) 1.0750(2)
C10 C 0.9694(4) 0.8316(2) 1.0087(2)
C11 C 1.0182(3) 0.8628(2) 0.8576(2)
C12 C 0.9629(4) 0.8837(2) 0.7780(2)
C13 C 0.7437(3) 0.9080(2) 0.6798(2)
C14 C 0.5862(4) 0.9124(2) 0.6648(2)
C15 C 0.4800(3) 0.9046(2) 0.7319(1)
C16 C 0.5359(3) 0.8979(2) 0.8145(1)
C17 C 0.6959(3) 0.8991(2) 0.8320(1)
C18 C 0.8007(3) 0.8982(2) 0.7629(2)
C19 C 0.7596(3) 0.8946(2) 0.9179(1)
C20 C 0.9130(4) 0.8633(2) 0.9276(2)
C21 C 0.6666(3) 0.9140(2) 0.9933(1)
C22 C 0.7176(4) 0.8703(2) 1.0704(2)
C23 C 0.5274(3) 0.9718(2) 0.9969(1)
C24 C 0.4203(4) 0.9535(2) 1.0625(2)
C25 C 0.4898(3) 1.0463(2) 0.9381(1)
C26 C 0.3279(3) 1.0673(2) 0.9248(2)
C27 C 0.7682(3) 1.1158(2) 0.9192(1)
O1 O 0.8765(2) 1.1109(1) 0.8503(1)
C28 C 0.7915(4) 1.2129(2) 0.9593(2)
H1 H 0.6277(38) 1.2081(22) 0.7907(18)
H2 H 0.3574(37) 1.2081(23) 0.7515(20)
H3 H 0.1601(37) 1.1299(22) 0.8392(19)
H4 H 0.1047(36) 1.0593(22) 0.9792(18)
H5 H 0.1911(37) 0.9625(22) 1.1031(18)
H6 H 0.3871(37) 0.8776(22) 1.1842(19)
H7 H 0.8956(37) 0.7890(21) 1.1375(18)
H8 H 1.0794(36) 0.7973(21) 1.0091(19)
H9 H 1.1344(38) 0.8352(22) 0.8604(18)
H10 H 1.0503(39) 0.8832(22) 0.7318(18)
H11 H 0.8277(36) 0.9131(22) 0.6278(18)
H12 H 0.5339(37) 0.9142(23) 0.6104(18)
H13 H 0.3596(37) 0.9058(22) 0.7222(18)
H14 H 0.4519(37) 0.8927(22) 0.8657(18)
H15 H 0.7861(37) 1.0656(22) 0.9637(18)
H16 H 0.8847(36) 1.0381(22) 0.8281(18)
H17 H 0.7681(40) 1.2581(23) 0.9268(18)
H18 H 0.7237(36) 1.2161(21) 1.0111(19)
H19 H 0.8931(37) 1.2142(21) 0.9810(19)
C1 C 0.0986(3) 0.3981(2) 0.1085(1)
C2 C 0.0474(3) 0.3406(2) 0.1749(1)
C3 C -0.1110(3) 0.3334(2) 0.1954(2)
C4 C -0.2208(3) 0.3739(2) 0.1431(2)
C5 C -0.2859(3) 0.4649(2) 0.0150(2)
C6 C -0.2359(4) 0.5128(2) -0.0547(2)
C7 C -0.0322(4) 0.6008(2) -0.1341(2)
C8 C 0.1154(4) 0.6349(2) -0.1412(2)
C9 C 0.3712(4) 0.6709(2) -0.0750(2)
C10 C 0.4694(4) 0.6684(2) -0.0087(2)
C11 C 0.5182(3) 0.6372(2) 0.1424(2)
C12 C 0.4629(4) 0.6163(2) 0.2220(2)
C13 C 0.2437(3) 0.5920(2) 0.3202(2)
C14 C 0.0862(4) 0.5876(2) 0.3352(2)
C15 C -0.0200(3) 0.5954(2) 0.2681(1)
C16 C 0.0359(3) 0.6021(2) 0.1855(1)
C17 C 0.1959(3) 0.6009(2) 0.1680(1)
C18 C 0.3007(3) 0.6018(2) 0.2371(2)
C19 C 0.2596(3) 0.6054(2) 0.0821(1)
C20 C 0.4130(4) 0.6367(2) 0.0724(2)
C21 C 0.1666(3) 0.5860(2) 0.0067(1)
C22 C 0.2176(4) 0.6297(2) -0.0704(2)
C23 C 0.0274(3) 0.5282(2) 0.0031(1)
C24 C -0.0797(4) 0.5465(2) -0.0625(2)
C25 C -0.0102(3) 0.4537(2) 0.0619(1)
C26 C -0.1721(3) 0.4327(2) 0.0752(2)
C27 C 0.2682(3) 0.3842(2) 0.0808(1)
O1 O 0.3765(2) 0.3891(1) 0.1497(1)
C28 C 0.2915(4) 0.2871(2) 0.0407(2)
H1 H 0.1277(38) 0.2919(22) 0.2093(18)
H2 H -0.1426(37) 0.2919(23) 0.2485(20)
H3 H -0.3399(37) 0.3701(22) 0.1608(19)
H4 H -0.3953(36) 0.4407(22) 0.0208(18)
H5 H -0.3089(37) 0.5375(22) -0.1031(18)
H6 H -0.1129(37) 0.6224(22) -0.1842(19)
H7 H 0.3956(37) 0.7110(21) -0.1375(18)
H8 H 0.5794(36) 0.7027(21) -0.0091(19)
H9 H 0.6344(38) 0.6648(22) 0.1396(18)
H10 H 0.5503(39) 0.6168(22) 0.2682(18)
H11 H 0.3277(36) 0.5869(22) 0.3722(18)
H12 H 0.0339(37) 0.5858(23) 0.3896(18)
H13 H -0.1404(37) 0.5942(22) 0.2778(18)
H14 H -0.0481(37) 0.6073(22) 0.1343(18)
H15 H 0.2861(37) 0.4344(22) 0.0363(18)
H16 H 0.3847(36) 0.4619(22) 0.1719(18)
H17 H 0.2681(40) 0.2419(23) 0.0732(18)
H18 H 0.2237(36) 0.2839(21) -0.0111(19)
H19 H 0.3931(37) 0.2858(21) 0.0190(19)
C1 C 0.4014(3) 0.6019(2) 0.6085(1)
C2 C 0.4526(3) 0.6594(2) 0.6749(1)
C3 C 0.6110(3) 0.6666(2) 0.6954(2)
C4 C 0.7208(3) 0.6261(2) 0.6431(2)
C5 C 0.7859(3) 0.5351(2) 0.5150(2)
C6 C 0.7359(4) 0.4872(2) 0.4453(2)
C7 C 0.5322(4) 0.3992(2) 0.3659(2)
C8 C 0.3846(4) 0.3651(2) 0.3588(2)
C9 C 0.1288(4) 0.3291(2) 0.4250(2)
C10 C 0.0306(4) 0.3316(2) 0.4913(2)
C11 C -0.0182(3) 0.3628(2) 0.6424(2)
C12 C 0.0371(4) 0.3837(2) 0.7220(2)
C13 C 0.2563(3) 0.4080(2) 0.8202(2)
C14 C 0.4138(4) 0.4124(2) 0.8352(2)
C15 C 0.5200(3) 0.4046(2) 0.7681(1)
C16 C 0.4641(3) 0.3979(2) 0.6855(1)
C17 C 0.3041(3) 0.3991(2) 0.6680(1)
C18 C 0.1993(3) 0.3982(2) 0.7371(2)
C19 C 0.2404(3) 0.3946(2) 0.5821(1)
C20 C 0.0870(4) 0.3633(2) 0.5724(2)
C21 C 0.3334(3) 0.4140(2) 0.5067(1)
C22 C 0.2824(4) 0.3703(2) 0.4296(2)
C23 C 0.4726(3) 0.4718(2) 0.5031(1)
C24 C 0.5797(4) 0.4535(2) 0.4375(2)
C25 C 0.5102(3) 0.5463(2) 0.5619(1)
C26 C 0.6721(3) 0.5673(2) 0.5752(2)
C27 C 0.2318(3) 0.6158(2) 0.5808(1)
O1 O 0.1235(2) 0.6109(1) 0.6497(1)
C28 C 0.2085(4) 0.7129(2) 0.5407(2)
H1 H 0.3723(38) 0.7081(22) 0.7093(18)
H2 H 0.6426(37) 0.7081(23) 0.7485(20)
H3 H 0.8399(37) 0.6299(22) 0.6608(19)
H4 H 0.8953(36) 0.5593(22) 0.5208(18)
H5 H 0.8089(37) 0.4625(22) 0.3969(18)
H6 H 0.6129(37) 0.3776(22) 0.3158(19)
H7 H 0.1044(37) 0.2890(21) 0.3625(18)
H8 H -0.0794(36) 0.2973(21) 0.4909(19)
H9 H -0.1344(38) 0.3352(22) 0.6396(18)
H10 H -0.0503(39) 0.3832(22) 0.7682(18)
H11 H 0.1723(36) 0.4131(22) 0.8722(18)
H12 H 0.4661(37) 0.4142(23) 0.8896(18)
H13 H 0.6404(37) 0.4058(22) 0.7778(18)
H14 H 0.5481(37) 0.3927(22) 0.6343(18)
H15 H 0.2139(37) 0.5656(22) 0.5363(18)
H16 H 0.1153(36) 0.5381(22) 0.6719(18)
H17 H 0.2319(40) 0.7581(23) 0.5732(18)
H18 H 0.2763(36) 0.7161(21) 0.4889(19)
H19 H 0.1069(37) 0.7142(21) 0.5190(19)
C1 C 0.9014(3) -0.1019(2) 0.3915(1)
C2 C 0.9526(3) -0.1594(2) 0.3251(1)
C3 C 1.1110(3) -0.1666(2) 0.3046(2)
C4 C 1.2208(3) -0.1261(2) 0.3569(2)
C5 C 1.2859(3) -0.0351(2) 0.4850(2)
C6 C 1.2359(4) 0.0128(2) 0.5547(2)
C7 C 1.0322(4) 0.1008(2) 0.6341(2)
C8 C 0.8846(4) 0.1349(2) 0.6412(2)
C9 C 0.6288(4) 0.1709(2) 0.5750(2)
C10 C 0.5306(4) 0.1684(2) 0.5087(2)
C11 C 0.4818(3) 0.1372(2) 0.3576(2)
C12 C 0.5371(4) 0.1163(2) 0.2780(2)
C13 C 0.7563(3) 0.0920(2) 0.1798(2)
C14 C 0.9138(4) 0.0876(2) 0.1648(2)
C15 C 1.0200(3) 0.0954(2) 0.2319(1)
C16 C 0.9641(3) 0.1021(2) 0.3145(1)
C17 C 0.8041(3) 0.1009(2) 0.3320(1)
C18 C 0.6993(3) 0.1018(2) 0.2629(2)
C19 C 0.7404(3) 0.1054(2) 0.4179(1)
C20 C 0.5870(4) 0.1367(2) 0.4276(2)
C21 C 0.8334(3) 0.0860(2) 0.4933(1)
C22 C 0.7824(4) 0.1297(2) 0.5704(2)
C23 C 0.9726(3) 0.0282(2) 0.4969(1)
C24 C 1.0797(4) 0.0465(2) 0.5625(2)
C25 C 1.0102(3) -0.0463(2) 0.4381(1)
C26 C 1.1721(3) -0.0673(2) 0.4248(2)
C27 C 0.7318(3) -0.1158(2) 0.4192(1)
O1 O 0.6235(2) -0.1109(1) 0.3503(1)
C28 C 0.7085(4) -0.2129(2) 0.4593(2)
H1 H 0.8723(38) -0.2081(22) 0.2907(18)
H2 H 1.1426(37) -0.2081(23) 0.2515(20)
H3 H 1.3399(37) -0.1299(22) 0.3392(19)
H4 H 1.3953(36) -0.0593(22) 0.4792(18)
H5 H 1.3089(37) 0.0375(22) 0.6031(18)
H6 H 1.1129(37) 0.1224(22) 0.6842(19)
H7 H 0.6044(37) 0.2110(21) 0.6375(18)
H8 H 0.4206(36) 0.2027(21) 0.5091(19)
H9 H 0.3656(38) 0.1648(22) 0.3604(18)
H10 H 0.4497(39) 0.1168(22) 0.2318(18)
H11 H 0.6723(36) 0.0869(22) 0.1278(18)
H12 H 0.9661(37) 0.0858(23) 0.1104(18)
H13 H 1.1404(37) 0.0942(22) 0.2222(18)
H14 H 1.0481(37) 0.1073(22) 0.3657(18)
H15 H 0.7139(37) -0.0656(22) 0.4637(18)
H16 H 0.6153(36) -0.0381(22) 0.3281(18)
H17 H 0.7319(40) -0.2581(23) 0.4268(18)
H18 H 0.7763(36) -0.2161(21) 0.5111(19)
H19 H 0.6069(37) -0.2142(21) 0.4810(19)

#END
