
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_YEDTAD
_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,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a                   10.4017(8)
_cell_length_b                   18.1543(14)
_cell_length_c                   20.9916(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3963.96
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.21313(7) 0.45927(3) 0.11084(3)
P2 P 0.26797(7) 0.55955(4) 0.15924(3)
P3 P 0.35122(7) 0.61235(4) 0.07647(3)
P4 P 0.48290(6) 0.44472(4) -0.06867(3)
P5 P 0.35271(7) 0.44353(4) -0.14879(3)
P6 P 0.18901(7) 0.48930(3) -0.10011(3)
Li1 Li 0.3119(5) 0.5019(3) 0.0046(2)
Li2 Li 0.1561(5) 0.6200(3) 0.2486(2)
O1 O 0.1068(3) 0.72086(13) 0.25136(13)
C1 C 0.2670(3) 0.38369(15) 0.16492(13)
H1 H 0.23070 0.39330 0.20820
C2 C 0.4122(3) 0.38289(18) 0.17029(15)
H2 H 0.43880 0.34250 0.19830
H3 H 0.44180 0.42980 0.18810
H4 H 0.44990 0.37590 0.12790
C3 C 0.2178(4) 0.30861(16) 0.14238(17)
H5 H 0.24270 0.30090 0.09790
H6 H 0.12390 0.30720 0.14600
H7 H 0.25530 0.26970 0.16890
C4 C 0.0343(3) 0.44993(15) 0.11530(13)
H8 H 0.01280 0.39840 0.10230
C5 C -0.0302(3) 0.50137(17) 0.06740(14)
H9 H -0.12210 0.48980 0.06480
H10 H 0.00930 0.49480 0.02540
H11 H -0.01930 0.55250 0.08120
C6 C -0.0224(3) 0.46167(17) 0.18214(14)
H12 H -0.00330 0.51180 0.19660
H13 H 0.01550 0.42610 0.21180
H14 H -0.11580 0.45460 0.18070
C7 C 0.5200(3) 0.63602(16) 0.09921(15)
H15 H 0.55700 0.66620 0.06380
C8 C 0.5998(3) 0.56510(19) 0.1038(2)
H16 H 0.69020 0.57770 0.11110
H17 H 0.59200 0.53740 0.06390
H18 H 0.56820 0.53500 0.13920
C9 C 0.5314(3) 0.68118(17) 0.16002(16)
H19 H 0.49360 0.65370 0.19560
H20 H 0.48570 0.72800 0.15470
H21 H 0.62230 0.69090 0.16900
C10 C 0.2757(3) 0.70568(14) 0.07215(13)
H22 H 0.27890 0.72890 0.11530
C11 C 0.1368(4) 0.69817(17) 0.05188(17)
H23 H 0.09640 0.74690 0.05100
H24 H 0.09110 0.66660 0.08220
H25 H 0.13290 0.67610 0.00930
C12 C 0.3457(4) 0.75541(17) 0.02486(15)
H26 H 0.35030 0.73090 -0.01670
H27 H 0.43280 0.76530 0.04040
H28 H 0.29880 0.80190 0.02050
C13 C 0.6275(3) 0.49667(15) -0.09702(13)
H29 H 0.69600 0.49090 -0.06400
C14 C 0.6817(3) 0.46780(19) -0.15968(14)
H30 H 0.61480 0.46970 -0.19250
H31 H 0.71020 0.41680 -0.15410
H32 H 0.75480 0.49830 -0.17270
C15 C 0.5963(3) 0.57863(16) -0.10173(17)
H33 H 0.67400 0.60590 -0.11360
H34 H 0.56500 0.59630 -0.06050
H35 H 0.52990 0.58630 -0.13420
C16 C 0.5483(3) 0.34923(14) -0.06122(13)
H36 H 0.57760 0.33240 -0.10420
C17 C 0.4435(4) 0.29800(16) -0.03820(16)
H37 H 0.47700 0.24760 -0.03580
H38 H 0.37100 0.29950 -0.06800
H39 H 0.41440 0.31360 0.00410
C18 C 0.6643(4) 0.34767(19) -0.01533(17)
H40 H 0.64020 0.37090 0.02510
H41 H 0.73630 0.37460 -0.03440
H42 H 0.68990 0.29650 -0.00760
C19 C 0.1331(3) 0.56536(14) -0.15292(12)
H43 H 0.12630 0.54590 -0.19740
C20 C 0.0007(3) 0.59397(17) -0.13258(18)
H44 H 0.00380 0.60930 -0.08790
H45 H -0.06320 0.55470 -0.13760
H46 H -0.02320 0.63610 -0.15920
C21 C 0.2299(3) 0.62813(14) -0.15261(14)
H47 H 0.20290 0.66600 -0.18310
H48 H 0.31470 0.60930 -0.16480
H49 H 0.23450 0.64950 -0.10980
C22 C 0.0532(3) 0.42196(14) -0.10789(13)
H50 H -0.02600 0.44720 -0.09190
C23 C 0.0250(3) 0.39677(16) -0.17577(13)
H51 H 0.09990 0.37060 -0.19280
H52 H 0.00670 0.43980 -0.20250
H53 H -0.04960 0.36380 -0.17570
C24 C 0.0762(3) 0.35551(16) -0.06480(14)
H54 H 0.00010 0.32370 -0.06520
H55 H 0.09260 0.37240 -0.02120
H56 H 0.15070 0.32780 -0.08030
C25 C 0.2640(6) 0.8139(4) 0.2591(3)
H57 H 0.32690 0.78120 0.23890
H58 H 0.30810 0.84690 0.28890
H59 H 0.22040 0.84310 0.22630
C26 C 0.1656(5) 0.7680(2) 0.2951(2)
H60 H 0.20840 0.73920 0.32900
H61 H 0.10060 0.80050 0.31510
C29 C 0.0104(4) 0.75315(17) 0.21380(18)
H67 H 0.04890 0.77520 0.17510
H68 H -0.03310 0.79270 0.23810
C30 C -0.0850(4) 0.6950(2) 0.1953(3)
H69 H -0.04020 0.65410 0.17440
H70 H -0.14850 0.71600 0.16600
H71 H -0.12880 0.67670 0.23360

#END
