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data_3-phenyl-9-decyl-BTNT
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_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,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
_cell_length_a                   6.931(10)
_cell_length_b                   7.406(11)
_cell_length_c                   53.13(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.153(8)
_cell_angle_gamma                90.0000
_cell_volume                     2726.66
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S -0.04665(17) 0.40092(17) 0.28282(2)
S2 S 0.51722(17) 0.59595(17) 0.27700(2)
C3 C 0.2914(7) 0.4811(6) 0.31362(9)
C4 C 0.6125(7) 0.5779(6) 0.32821(9)
C5 C 0.1763(7) 0.5164(6) 0.24650(9)
C6 C 0.5599(7) 0.5437(6) 0.35297(10)
C7 C 0.2417(7) 0.4447(6) 0.33783(9)
C8 C -0.1400(7) 0.4206(6) 0.23108(10)
C9 C 0.3691(7) 0.4768(6) 0.35833(9)
C10 C 0.2816(6) 0.5275(6) 0.26969(9)
C11 C 0.2269(7) 0.5592(6) 0.22230(9)
C12 C 0.1863(6) 0.4708(5) 0.29063(9)
C13 C -0.0106(7) 0.4459(6) 0.25127(10)
C14 C 0.4819(7) 0.5504(6) 0.30856(9)
C15 C 0.1001(8) 0.5328(7) 0.20232(10)
C16 C -0.0838(8) 0.4605(7) 0.20731(10)
C17 C 0.1555(8) 0.5765(8) 0.17578(10)
C18 C 0.4333(7) 0.4997(6) 0.40345(10)
C19 C 0.3160(7) 0.4571(6) 0.38344(9)
C20 C 0.6841(7) 0.5779(6) 0.37391(10)
C21 C 0.3700(7) 0.4981(6) 0.42977(10)
C22 C 0.4465(7) 0.6123(7) 0.44759(10)
C23 C 0.3849(8) 0.5369(8) 0.13997(10)
C24 C 0.6278(7) 0.5600(6) 0.39777(10)
C25 C 0.1642(8) 0.3804(7) 0.46186(11)
C26 C 0.3846(8) 0.6116(7) 0.47216(11)
C28 C 0.2248(8) 0.3803(7) 0.43731(11)
C29 C 0.5789(8) 0.4645(8) 0.13113(10)
C31 C 0.8716(9) 0.5286(8) 0.07033(11)
C32 C 0.2427(8) 0.4928(8) 0.47930(11)
C33 C 0.3355(8) 0.4841(7) 0.16658(10)
C34 C 0.8254(8) 0.4654(8) 0.09637(11)
C35 C 0.6280(8) 0.5294(8) 0.10509(10)
C39 C 1.0660(9) 0.4677(9) 0.06082(12)
C40 C 1.1093(10) 0.5307(11) 0.03476(12)
C41 C 1.3013(11) 0.4635(12) 0.02493(14)
H4 H 0.73603 0.61949 0.3249
H7 H 0.12006 0.3973 0.34087
H8 H -0.26354 0.37682 0.23386
H11 H 0.34865 0.60675 0.21939
H16 H -0.16927 0.43937 0.19391
H17A H 0.17377 0.70598 0.17448
H17B H 0.04871 0.54416 0.16459
H19 H 0.19361 0.41229 0.38666
H20 H 0.81011 0.61442 0.37099
H22 H 0.54287 0.69263 0.44304
H23A H 0.38637 0.66757 0.13881
H23B H 0.28395 0.49308 0.12863
H24 H 0.71403 0.58634 0.41089
H25 H 0.06712 0.30127 0.46654
H26 H 0.43863 0.69124 0.48386
H28 H 0.1687 0.30134 0.42569
H29A H 0.67973 0.50234 0.14291
H29B H 0.57531 0.33355 0.13117
H31A H 0.86756 0.65947 0.07006
H31B H 0.77182 0.48528 0.05877
H32 H 0.20166 0.49 0.49586
H33A H 0.31723 0.35441 0.16732
H33B H 0.44305 0.51467 0.17774
H34A H 0.92394 0.50933 0.10806
H34B H 0.82877 0.33452 0.09675
H35A H 0.62538 0.66039 0.10491
H35B H 0.52977 0.48706 0.09324
H39A H 1.16616 0.51179 0.07226
H39B H 1.07065 0.3368 0.06114
H40A H 1.1097 0.66165 0.03459
H40B H 1.00672 0.49049 0.02341
H41A H 1.3012 0.3339 0.02458
H41B H 1.40432 0.50521 0.03578
H41C H 1.31927 0.50903 0.00822

#END
