
#######################################################################
#
#                 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_vl352sf_r
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   9.7131(2)
_cell_length_b                   18.7553(4)
_cell_length_c                   21.2697(5)
_cell_angle_alpha                76.8876(10)
_cell_angle_beta                 86.5377(12)
_cell_angle_gamma                78.5050(11)
_cell_volume                     3697.56
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.4463(7) 0.8167(4) 0.7816(4)
N1 N 0.5026(6) 0.7437(3) 0.7816(3)
C4 C 0.4181(7) 0.6903(4) 0.7774(3)
B1 B 0.2373(8) 0.7197(5) 0.7780(4)
H1A H 0.181077 0.777062 0.781209
B2 B 0.3314(8) 0.7020(4) 0.7063(4)
H2 H 0.336560 0.748104 0.662780
B3 B 0.4773(8) 0.6281(4) 0.7290(4)
H3 H 0.577812 0.625598 0.700127
B4 B 0.4738(8) 0.6003(4) 0.8157(4)
H4 H 0.572960 0.579594 0.843894
B5 B 0.3272(9) 0.6557(4) 0.8453(4)
H5 H 0.329709 0.671469 0.892879
B6 B 0.1754(8) 0.6663(4) 0.7303(4)
Br6 Br 0.00106(8) 0.70581(4) 0.68282(4)
B7 B 0.3235(8) 0.6096(4) 0.7001(4)
Br7 Br 0.32247(8) 0.58416(4) 0.61635(3)
B8 B 0.4127(8) 0.5465(4) 0.7681(4)
Br8 Br 0.51372(8) 0.44677(4) 0.76287(4)
B9 B 0.3190(8) 0.5640(4) 0.8396(4)
Br9 Br 0.31233(9) 0.48495(5) 0.91634(4)
B10 B 0.1727(8) 0.6380(4) 0.8168(4)
Br10 Br -0.00285(8) 0.64402(5) 0.86540(4)
B11 B 0.2246(8) 0.5693(4) 0.7687(4)
Br11 Br 0.10961(8) 0.49801(4) 0.76284(4)
C2 C 0.6486(8) 0.7265(4) 0.7857(4)
H2A H 0.707519 0.679468 0.785856
C3 C 0.6892(8) 0.7896(4) 0.7895(4)
H3A H 0.782513 0.796295 0.793339
N2 N 0.5655(6) 0.8439(3) 0.7865(3)
C5 C 0.5618(10) 0.9211(4) 0.7860(5)
B12 B 0.3998(10) 0.9787(5) 0.7899(5)
H12 H 0.295926 0.960528 0.794094
B13 B 0.5185(12) 0.9527(5) 0.8558(5)
H13 H 0.491946 0.917521 0.903256
B14 B 0.6928(11) 0.9431(5) 0.8233(6)
H14 H 0.780927 0.901288 0.849666
B15 B 0.6837(12) 0.9631(6) 0.7375(6)
H15 H 0.765450 0.934659 0.707223
B16 B 0.5030(12) 0.9852(6) 0.7174(5)
H16 H 0.465907 0.970918 0.673822
B17 B 0.4345(11) 1.0465(5) 0.8288(5)
Br17 Br 0.2898(6) 1.0936(3) 0.8824(3)
B18 B 0.6156(13) 1.0248(6) 0.8506(5)
Br18 Br 0.6802(5) 1.0471(3) 0.9275(2)
B19 B 0.7182(10) 1.0307(6) 0.7772(6)
Br19 Br 0.9028(4) 1.0587(2) 0.76946(16)
B20 B 0.5980(12) 1.0577(6) 0.7107(5)
Br20 Br 0.6440(5) 1.1150(2) 0.6264(2)
B21 B 0.4250(11) 1.0666(6) 0.7435(5)
Br21 Br 0.2689(5) 1.1382(3) 0.6980(3)
B22 B 0.5586(11) 1.0960(5) 0.7811(5)
Br22 Br 0.5526(8) 1.2013(2) 0.7772(5)
Li1 Li 0.0569(15) 0.2668(9) 0.9506(8)
O1 O 0.032(3) 0.2554(17) 0.8641(7)
C11 C 0.102(3) 0.293(2) 0.8089(10)
H11A H 0.175979 0.257534 0.792077
H11B H 0.144706 0.332140 0.820098
C12 C -0.013(2) 0.3276(8) 0.7594(7)
H12A H -0.063911 0.376343 0.766687
H12B H 0.027127 0.334642 0.714959
C13 C -0.105(3) 0.272(2) 0.7708(10)
H13A H -0.075400 0.235472 0.743387
H13B H -0.203693 0.296806 0.761421
C14 C -0.088(3) 0.2350(15) 0.8411(8)
H14A H -0.173455 0.251609 0.865829
H14B H -0.073558 0.180216 0.846757
O2 O -0.0710(14) 0.3575(8) 0.9599(13)
C21 C -0.0519(18) 0.4335(9) 0.9428(15)
H21A H 0.028953 0.438184 0.912518
H21B H -0.033597 0.450390 0.981819
C22 C -0.185(2) 0.4797(10) 0.9114(15)
H22A H -0.210817 0.527287 0.925844
H22B H -0.174229 0.490794 0.863780
C23 C -0.2937(14) 0.4328(8) 0.9326(9)
H23A H -0.364907 0.455838 0.961051
H23B H -0.341572 0.426810 0.894874
C24 C -0.2190(14) 0.3613(8) 0.9674(10)
H24A H -0.245430 0.354189 1.013755
H24B H -0.245815 0.320829 0.950746
O3 O -0.0056(18) 0.1862(8) 1.0118(7)
C31 C 0.005(4) 0.1104(11) 1.0078(15)
H31A H 0.101298 0.082252 1.017497
H31B H -0.018879 0.107719 0.963850
C32 C -0.098(3) 0.0783(11) 1.0565(10)
H32A H -0.174092 0.065892 1.034608
H32B H -0.049771 0.032382 1.085853
C33 C -0.155(3) 0.1358(12) 1.0929(12)
H33A H -0.148964 0.114476 1.139878
H33B H -0.254513 0.157040 1.081910
C34 C -0.068(2) 0.1939(8) 1.0738(7)
H34A H -0.126895 0.244171 1.070564
H34B H 0.005902 0.186710 1.105966
O4 O 0.2450(12) 0.2787(9) 0.9638(5)
C41 C 0.3694(15) 0.2664(13) 0.9245(6)
H41A H 0.387332 0.313981 0.897220
H41B H 0.360559 0.232161 0.896379
C42 C 0.4871(13) 0.2314(10) 0.9730(7)
H42A H 0.491279 0.177125 0.988273
H42B H 0.579515 0.240250 0.954023
C43 C 0.4446(15) 0.2716(12) 1.0263(7)
H43A H 0.483475 0.241345 1.068043
H43B H 0.475758 0.320149 1.017099
C44 C 0.2881(13) 0.2821(10) 1.0267(6)
H44A H 0.256272 0.242575 1.060215
H44B H 0.245657 0.331067 1.036406
C55 C 0.561(2) 0.9204(8) 0.7886(11)
B62 B 0.399(2) 0.9785(10) 0.7859(12)
H62 H 0.295366 0.960688 0.785042
B63 B 0.502(3) 0.9524(10) 0.8568(10)
H63 H 0.466465 0.917612 0.902571
B64 B 0.682(3) 0.9422(10) 0.8322(14)
H64 H 0.764830 0.900090 0.862036
B65 B 0.691(2) 0.9618(11) 0.7463(14)
H65 H 0.779905 0.933013 0.719357
B66 B 0.516(3) 0.9844(10) 0.7181(10)
H66 H 0.489906 0.970082 0.672563
B67 B 0.422(2) 1.0465(11) 0.8272(10)
Br67 Br 0.264(3) 1.0948(12) 0.8732(12)
B68 B 0.597(3) 1.0242(11) 0.8570(11)
Br68 Br 0.645(4) 1.0459(12) 0.9373(12)
B69 B 0.7149(19) 1.0293(11) 0.7885(16)
Br69 Br 0.8989(15) 1.0567(10) 0.788(2)
B70 B 0.609(2) 1.0565(11) 0.7169(11)
Br70 Br 0.669(3) 1.1144(9) 0.6358(12)
B71 B 0.431(2) 1.0662(10) 0.7419(10)
Br71 Br 0.282(2) 1.1341(10) 0.6893(13)
B72 B 0.554(2) 1.0955(9) 0.7860(11)
Br72 Br 0.550(3) 1.2006(9) 0.7844(19)
Li1A Li 0.043(3) 0.2543(17) 0.9495(14)
O1A O 0.027(5) 0.253(3) 0.8632(13)
C11A C 0.095(5) 0.292(4) 0.8082(16)
H11C H 0.188268 0.262399 0.800220
H11D H 0.108096 0.340508 0.815382
C12A C 0.001(4) 0.304(2) 0.7514(14)
H12C H -0.034662 0.357575 0.734365
H12D H 0.052048 0.282101 0.716420
C13A C -0.117(4) 0.265(3) 0.7766(19)
H13C H -0.141132 0.237500 0.745646
H13D H -0.201599 0.301282 0.785146
C14A C -0.062(5) 0.2130(18) 0.8379(16)
H14C H -0.139431 0.201905 0.868553
H14D H -0.007070 0.165679 0.829185
O2A O -0.081(2) 0.3470(13) 0.959(2)
C21A C -0.037(3) 0.4178(16) 0.947(2)
H21C H 0.045871 0.418043 0.917837
H21D H -0.011605 0.427592 0.988492
C22A C -0.159(4) 0.4766(13) 0.9173(19)
H22C H -0.209079 0.503300 0.949683
H22D H -0.126650 0.513234 0.881137
C23A C -0.251(4) 0.4340(16) 0.894(2)
H23C H -0.351131 0.456277 0.899214
H23D H -0.231495 0.434137 0.847623
C24A C -0.219(2) 0.3578(13) 0.9330(17)
H24C H -0.288730 0.350788 0.968674
H24D H -0.221580 0.321337 0.906168
O3A O -0.051(3) 0.1858(14) 1.0067(11)
C31A C -0.021(6) 0.1072(16) 1.0091(19)
H31C H 0.081303 0.088584 1.008556
H31D H -0.062253 0.096510 0.971506
C32A C -0.086(5) 0.0701(12) 1.0709(15)
H32C H -0.177287 0.058096 1.062731
H32D H -0.022809 0.023574 1.091856
C33A C -0.105(2) 0.1262(13) 1.1112(9)
H33C H -0.019153 0.122286 1.135284
H33D H -0.184741 0.120386 1.142273
C34A C -0.136(2) 0.1982(10) 1.0628(10)
H34C H -0.237284 0.211552 1.052209
H34D H -0.110424 0.238913 1.079505
O4A O 0.224(2) 0.2583(18) 0.9682(11)
C41A C 0.337(3) 0.278(3) 0.9251(12)
H41C H 0.310912 0.330620 0.900658
H41D H 0.357767 0.245395 0.893951
C42A C 0.463(3) 0.269(2) 0.9671(16)
H42C H 0.527587 0.221128 0.966879
H42D H 0.514128 0.310389 0.952150
C43A C 0.400(4) 0.270(3) 1.0326(15)
H43C H 0.467432 0.242395 1.066868
H43D H 0.367369 0.321634 1.038404
C44A C 0.280(3) 0.232(2) 1.0326(10)
H44C H 0.311885 0.176848 1.042158
H44D H 0.207685 0.244692 1.065212
Li2 Li 0.9524(15) -0.1089(8) 0.5056(7)
O5 O 0.7765(14) -0.1390(8) 0.5353(7)
C51 C 0.675(3) -0.1074(13) 0.5781(14)
H51A H 0.604131 -0.066754 0.553592
H51B H 0.720923 -0.087496 0.608827
C52 C 0.607(4) -0.1727(17) 0.6135(12)
H52A H 0.662910 -0.202678 0.651213
H52B H 0.510087 -0.155029 0.628075
C53 C 0.608(3) -0.2161(14) 0.5631(12)
H53A H 0.617449 -0.269935 0.582798
H53B H 0.520063 -0.199221 0.538173
C54 C 0.731(2) -0.2016(12) 0.5209(11)
H54A H 0.807779 -0.245913 0.528968
H54B H 0.704888 -0.190569 0.474956
O6 O 1.0679(15) -0.1838(6) 0.4665(5)
C61 C 1.0379(19) -0.1979(10) 0.4055(7)
H61A H 1.049056 -0.154984 0.369962
H61B H 0.940513 -0.206322 0.405494
C62 C 1.1424(19) -0.2670(9) 0.3975(6)
H62A H 1.101365 -0.297127 0.373593
H62B H 1.229209 -0.254118 0.374943
C63 C 1.170(2) -0.3071(8) 0.4664(7)
H63A H 1.094822 -0.335008 0.484241
H63B H 1.261616 -0.342081 0.470460
C64 C 1.1709(18) -0.2451(8) 0.4993(7)
H64A H 1.145541 -0.259534 0.545553
H64B H 1.264944 -0.231505 0.495593
O7 O 0.9081(11) -0.0181(6) 0.4397(6)
C71 C 0.780(2) 0.0059(13) 0.4048(12)
H71A H 0.704553 0.029164 0.431231
H71B H 0.750896 -0.036816 0.392952
C72 C 0.810(3) 0.0619(17) 0.3452(12)
H72A H 0.836099 0.037782 0.308184
H72B H 0.727012 0.102357 0.333575
C73 C 0.928(2) 0.0909(13) 0.3634(15)
H73A H 0.894267 0.132934 0.384876
H73B H 0.986306 0.107723 0.325196
C74 C 1.0088(16) 0.0248(11) 0.4092(12)
H74A H 1.080451 -0.004916 0.385533
H74B H 1.056598 0.041321 0.441685
O8 O 1.0630(12) -0.0893(8) 0.5690(5)
C81 C 1.030(2) -0.0729(19) 0.6315(9)
H81A H 1.006348 -0.117180 0.662296
H81B H 0.947796 -0.031363 0.628905
C82 C 1.157(2) -0.0515(15) 0.6534(9)
H82A H 1.129902 -0.008927 0.674791
H82B H 1.213197 -0.093986 0.683351
C83 C 1.235(3) -0.0303(15) 0.5913(12)
H83A H 1.194735 0.020788 0.567532
H83B H 1.335801 -0.034062 0.598527
C84 C 1.2109(15) -0.0876(13) 0.5567(9)
H84A H 1.231092 -0.072758 0.509854
H84B H 1.270083 -0.136851 0.574331
Li3 Li 1.0805(15) 0.3882(8) 0.5448(7)
O9 O 1.2570(11) 0.3494(8) 0.5894(6)
C91 C 1.322(2) 0.364(2) 0.6424(10)
H91A H 1.317322 0.323770 0.681563
H91B H 1.276323 0.412062 0.651948
C92 C 1.474(2) 0.3647(17) 0.6210(13)
H92A H 1.490219 0.416557 0.608546
H92B H 1.538780 0.336614 0.656346
C93 C 1.4977(18) 0.3290(15) 0.5650(12)
H93A H 1.577211 0.286010 0.572880
H93B H 1.518543 0.365029 0.525550
C94 C 1.3649(17) 0.3038(12) 0.5580(11)
H94A H 1.343482 0.310919 0.511854
H94B H 1.372227 0.250410 0.578943
O10 O 0.9964(13) 0.3041(6) 0.5419(5)
C101 C 0.9723(19) 0.2512(8) 0.5997(6)
H10A H 0.874759 0.263571 0.615974
H10B H 1.038189 0.250000 0.633781
C102 C 0.998(2) 0.1772(8) 0.5793(8)
H10C H 1.099072 0.154957 0.579137
H10D H 0.946489 0.141363 0.607928
C103 C 0.940(3) 0.1997(10) 0.5124(8)
H10E H 0.981546 0.163038 0.486211
H10F H 0.836555 0.205415 0.513129
C104 C 0.985(2) 0.2729(9) 0.4872(6)
H10G H 1.076380 0.265648 0.464102
H10H H 0.914439 0.306748 0.456882
O11 O 0.9493(10) 0.4527(6) 0.5883(6)
C111 C 0.9577(15) 0.5272(8) 0.5911(9)
H11E H 0.968390 0.557816 0.547262
H11F H 1.038372 0.527283 0.617352
C112 C 0.8201(16) 0.5570(11) 0.6224(11)
H11G H 0.825853 0.543714 0.670026
H11H H 0.793424 0.611825 0.607860
C113 C 0.7186(15) 0.5187(10) 0.5992(12)
H11I H 0.635628 0.515984 0.628400
H11J H 0.686998 0.544071 0.554905
C114 C 0.8051(14) 0.4434(9) 0.6006(10)
H11K H 0.796107 0.409929 0.643354
H11L H 0.773690 0.421290 0.567201
O12 O 1.1320(13) 0.4411(7) 0.4611(5)
C121 C 1.114(2) 0.4309(10) 0.3979(6)
H12E H 1.013892 0.432287 0.390485
H12F H 1.169259 0.382217 0.392369
C122 C 1.166(2) 0.4938(10) 0.3514(7)
H12G H 1.213023 0.476664 0.313458
H12H H 1.086629 0.535550 0.336334
C123 C 1.266(2) 0.5171(14) 0.3893(8)
H12I H 1.362183 0.487365 0.386887
H12J H 1.269279 0.570671 0.373888
C124 C 1.206(2) 0.5014(11) 0.4558(7)
H12K H 1.282554 0.487336 0.487749
H12L H 1.141535 0.546343 0.464042
O13 O 0.7316(16) -0.3462(9) 0.4596(7)
C131 C 0.8018(19) -0.3784(14) 0.4087(9)
H13E H 0.831847 -0.433030 0.423881
H13F H 0.885805 -0.356574 0.393359
C132 C 0.696(3) -0.361(3) 0.3550(11)
H13G H 0.699027 -0.311888 0.325820
H13H H 0.712427 -0.399923 0.329484
C133 C 0.560(2) -0.3599(19) 0.3921(13)
H13I H 0.480103 -0.329788 0.365165
H13J H 0.541938 -0.411017 0.408834
C134 C 0.5838(19) -0.3247(13) 0.4456(10)
H13K H 0.556445 -0.269782 0.432420
H13L H 0.527354 -0.342408 0.484260
O14 O 1.2894(19) 0.1337(10) 0.4073(7)
C141 C 1.386(3) 0.1856(19) 0.3915(10)
H14E H 1.334324 0.237786 0.381890
H14F H 1.445934 0.176612 0.353598
C142 C 1.475(2) 0.1703(13) 0.4512(10)
H14G H 1.573466 0.148035 0.442214
H14H H 1.474133 0.217031 0.465623
C143 C 1.4101(19) 0.1173(12) 0.5013(8)
H14I H 1.463892 0.065733 0.505884
H14J H 1.404816 0.131373 0.543605
C144 C 1.2679(19) 0.1244(15) 0.4762(8)
H14K H 1.228765 0.079001 0.494449
H14L H 1.203138 0.168103 0.486758

#END
