
#######################################################################
#
#                 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_VECWUY
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
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                   12.8257(8)
_cell_length_b                   22.7181(15)
_cell_length_c                   21.9550(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.370(4)
_cell_angle_gamma                90
_cell_volume                     6168.35
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 1.12003(3) 0.45089(2) 0.78563(2)
Ti1 Ti 0.94612(3) 0.42439(2) 0.74541(2)
P1 P 1.02228(5) 0.51589(3) 0.82210(3)
P2 P 1.11136(5) 0.35730(3) 0.81207(3)
P3 P 1.08569(5) 0.45789(3) 0.68116(3)
O1 O 0.78017(13) 0.39350(7) 0.72054(7)
O2 O 0.39856(15) 0.28618(8) 0.51434(8)
O3 O 0.65023(14) 0.39531(8) 0.97694(7)
N1 N 0.89589(16) 0.49354(8) 0.78705(8)
N2 N 0.97989(16) 0.34344(9) 0.78161(8)
N3 N 0.95614(15) 0.43455(8) 0.65755(8)
N4 N 1.26201(18) 0.47448(10) 0.82041(10)
N5 N 1.34323(18) 0.48912(10) 0.84215(10)
C1 C 1.0446(6) 0.5897(3) 0.7938(3)
H1 H 1.0501 0.5831 0.7497
C2 C 0.9477(4) 0.6327(2) 0.7860(2)
H2 H 0.8816 0.6136 0.7611
H3 H 0.9613 0.6683 0.7642
H4 H 0.9392 0.6431 0.8277
C3 C 1.1509(18) 0.6182(10) 0.8272(9)
H5 H 1.1485 0.6308 0.8695
H6 H 1.1635 0.6524 0.803
H7 H 1.2097 0.5897 0.8308
C4 C 1.0419(2) 0.51809(11) 0.90982(10)
H8 H 1.001 0.4836 0.92
C5 C 1.1603(2) 0.50785(13) 0.94554(11)
H9 H 1.1881 0.4735 0.9278
H10 H 1.1656 0.5008 0.9903
H11 H 1.2031 0.5427 0.9414
C6 C 1.0007(2) 0.57189(12) 0.93860(13)
H12 H 1.0483 0.6055 0.9381
H13 H 1.0003 0.5631 0.9823
H14 H 0.9271 0.5814 0.9138
C7 C 0.79200(19) 0.51311(10) 0.78809(11)
C8 C 0.7599(2) 0.52292(10) 0.84307(11)
H15 H 0.8115 0.5185 0.8828
C9 C 0.6551(2) 0.53889(11) 0.84165(11)
C10 C 0.5785(2) 0.54381(12) 0.78386(12)
H16 H 0.5064 0.5546 0.7825
C11 C 0.6067(2) 0.53301(11) 0.72766(11)
C12 C 0.7130(2) 0.51881(11) 0.73039(11)
H17 H 0.7329 0.5128 0.6921
C13 C 0.5219(2) 0.53565(15) 0.66501(12)
H18 H 0.4717 0.5026 0.6619
H19 H 0.557 0.5333 0.6305
H20 H 0.4819 0.5728 0.662
C14 C 0.6224(2) 0.54961(13) 0.90200(12)
H21 H 0.6678 0.5258 0.9361
H22 H 0.5464 0.5386 0.8958
H23 H 0.6319 0.5914 0.9133
C15 C 1.1476(2) 0.33028(11) 0.89516(10)
H24 H 1.1386 0.2865 0.8937
C16 C 1.0747(2) 0.35494(11) 0.93397(11)
H25 H 1.0868 0.3974 0.9397
H26 H 1.0917 0.3356 0.9753
H27 H 0.9989 0.3476 0.9117
C17 C 1.2664(2) 0.34328(13) 0.92759(12)
H28 H 1.3124 0.3231 0.905
H29 H 1.2838 0.3293 0.9714
H30 H 1.2791 0.3858 0.9272
C18 C 1.1825(2) 0.30257(11) 0.77344(11)
H31 H 1.1414 0.3028 0.7279
C19 C 1.2980(2) 0.32053(12) 0.77406(12)
H32 H 1.301 0.3632 0.7684
H33 H 1.3191 0.3005 0.7396
H34 H 1.3477 0.3094 0.8145
C20 C 1.1811(2) 0.23825(11) 0.79436(12)
H35 H 1.2258 0.2341 0.8379
H36 H 1.21 0.213 0.7665
H37 H 1.1067 0.2265 0.7921
C21 C 0.92430(19) 0.28934(10) 0.76908(11)
C22 C 0.9086(2) 0.25286(11) 0.81704(11)
H38 H 0.9389 0.2637 0.8599
C23 C 0.8499(2) 0.20125(11) 0.80335(12)
C24 C 0.8055(2) 0.18561(12) 0.74071(12)
H39 H 0.766 0.1499 0.7311
C25 C 0.8178(2) 0.22133(11) 0.69189(11)
C26 C 0.8777(2) 0.27265(11) 0.70652(11)
H40 H 0.8874 0.297 0.6733
C27 C 0.7630(3) 0.20585(13) 0.62386(12)
H41 H 0.7455 0.1638 0.6207
H42 H 0.8116 0.2149 0.5974
H43 H 0.6963 0.2288 0.6094
C28 C 0.8296(3) 0.16467(13) 0.85639(13)
H44 H 0.8951 0.1639 0.8917
H45 H 0.8107 0.1244 0.8414
H46 H 0.77 0.1819 0.8705
C29 C 1.0885(2) 0.53245(10) 0.64686(10)
H47 H 1.028 0.5543 0.6576
C30 C 1.0648(2) 0.53700(11) 0.57483(11)
H48 H 1.1284 0.5242 0.5616
H49 H 1.0477 0.5779 0.5618
H50 H 1.0031 0.5118 0.5551
C31 C 1.1903(2) 0.56743(11) 0.67863(12)
H51 H 1.2087 0.5609 0.7244
H52 H 1.177 0.6094 0.6698
H53 H 1.2503 0.5544 0.6621
C32 C 1.1673(2) 0.40977(11) 0.64281(11)
H54 H 1.1713 0.3709 0.6646
C33 C 1.2845(2) 0.43110(12) 0.65632(12)
H55 H 1.2884 0.4644 0.6286
H56 H 1.3303 0.399 0.6484
H57 H 1.3098 0.4436 0.7005
C34 C 1.1224(2) 0.39626(11) 0.57221(11)
H58 H 1.045 0.3877 0.5632
H59 H 1.1602 0.3621 0.561
H60 H 1.1335 0.4304 0.5473
C35 C 0.87250(19) 0.43909(10) 0.60070(10)
C36 C 0.84007(19) 0.38963(11) 0.56261(10)
H61 H 0.8777 0.3536 0.5739
C37 C 0.7541(2) 0.39183(11) 0.50859(10)
C38 C 0.6983(2) 0.44438(12) 0.49330(11)
H62 H 0.6391 0.4462 0.4566
C39 C 0.7269(2) 0.49431(11) 0.53018(11)
C40 C 0.81475(19) 0.49102(11) 0.58369(10)
H63 H 0.8355 0.5251 0.6091
C41 C 0.6636(2) 0.55037(12) 0.51378(12)
H64 H 0.641 0.5551 0.4678
H65 H 0.709 0.5838 0.5327
H66 H 0.5996 0.5488 0.5301
C42 C 0.7217(2) 0.33787(12) 0.46790(12)
H67 H 0.7667 0.3348 0.4383
H68 H 0.6455 0.341 0.4442
H69 H 0.7318 0.3027 0.4948
C43 C 0.6951(2) 0.37482(10) 0.73039(11)
C44 C 0.61103(19) 0.35169(11) 0.67622(10)
C45 C 0.6059(2) 0.37414(11) 0.61611(11)
H70 H 0.6532 0.405 0.6116
C46 C 0.5329(2) 0.35178(11) 0.56361(11)
H71 H 0.5285 0.368 0.5231
C47 C 0.4658(2) 0.30558(11) 0.56975(11)
C48 C 0.4700(2) 0.28209(11) 0.62863(11)
H72 H 0.4242 0.2503 0.6328
C49 C 0.5425(2) 0.30586(11) 0.68150(11)
H73 H 0.5452 0.2904 0.7221
C50 C 0.3302(2) 0.23741(13) 0.51655(13)
H74 H 0.2897 0.2268 0.4735
H75 H 0.2795 0.248 0.5412
H76 H 0.3743 0.2039 0.5364
C51 C 0.6782(2) 0.37675(10) 0.79403(11)
C52 C 0.7682(2) 0.37619(10) 0.84681(10)
H77 H 0.8386 0.372 0.841
C53 C 0.7560(2) 0.38168(11) 0.90689(11)
H78 H 0.8176 0.3807 0.9423
C54 C 0.6533(2) 0.38868(11) 0.91581(11)
C55 C 0.5624(2) 0.38952(11) 0.86449(11)
H79 H 0.4922 0.3941 0.8705
C56 C 0.5767(2) 0.38352(11) 0.80404(11)
H80 H 0.515 0.3841 0.7687
C57 C 0.5479(2) 0.40620(13) 0.98879(12)
H81 H 0.5147 0.441 0.965
H82 H 0.558 0.4131 1.034
H83 H 0.5008 0.372 0.9755
O4 O 0.07193(16) 0.24950(9) 0.51172(10)
C58 C 0.0602(3) 0.29057(18) 0.41081(17)
H84 H 0.0121 0.311 0.3749
H85 H 0.0844 0.2534 0.3964
H86 H 0.1231 0.3155 0.4292
C59 C 0.0008(3) 0.27809(14) 0.45963(15)
H87 H -0.0255 0.3153 0.4736
H88 H -0.0625 0.2526 0.4415
C60 C 0.0235(3) 0.23810(14) 0.56119(15)
H89 H -0.0378 0.2105 0.5465
H90 H -0.0049 0.2752 0.5743
C61 C 0.1058(3) 0.21185(16) 0.61613(15)
H91 H 0.1366 0.1764 0.6023
H92 H 0.0711 0.2015 0.6494
H93 H 0.1635 0.2405 0.6326
C62? C 1.0163(7) 0.5994(4) 0.8101(4)
H94? H 0.9713 0.6159 0.837
C63? C 0.9659(5) 0.6188(2) 0.7433(3)
H95? H 1.0179 0.6134 0.7181
H96? H 0.9461 0.6605 0.743
H97? H 0.9011 0.5953 0.7253
C64? C 1.132(2) 0.6237(11) 0.8360(10)
H98? H 1.1536 0.621 0.8822
H99? H 1.1346 0.6649 0.8233
H100? H 1.1825 0.6005 0.8189

#END
