
#######################################################################
#
#                 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_P19100
_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                   10.5338(4)
_cell_length_b                   12.6851(5)
_cell_length_c                   19.8661(8)
_cell_angle_alpha                99.7349(17)
_cell_angle_beta                 104.7068(17)
_cell_angle_gamma                94.8618(17)
_cell_volume                     2507.81
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.41820(2) 0.57943(2) 0.70605(2)
C1 C 0.4839(2) 0.50691(18) 0.62399(12)
H1A H 0.428(2) 0.4576(17) 0.5852(10)
H1B H 0.5575(19) 0.4799(18) 0.6510(11)
C2 C 0.4856(2) 0.61725(17) 0.62279(11)
C3 C 0.5518(2) 0.68936(18) 0.68611(11)
H3A H 0.550(2) 0.7651(13) 0.6918(12)
H3B H 0.621(2) 0.6701(18) 0.7201(11)
C4 C 0.3976(2) 0.65301(19) 0.56089(12)
H4A H 0.402446 0.731815 0.571025
H4B H 0.306040 0.620299 0.552992
H4C H 0.426942 0.630252 0.518291
Fe1 Fe 0.29330(3) 0.51148(2) 0.88035(2)
C11 C 0.3029(2) 0.65989(16) 0.85570(10)
C12 C 0.3681(2) 0.66797(16) 0.92936(11)
H12 H 0.458336 0.695212 0.952380
C13 C 0.2734(2) 0.62785(17) 0.96185(11)
H13 H 0.289584 0.623367 1.010484
C14 C 0.1508(2) 0.59576(18) 0.90938(12)
H14 H 0.070800 0.566369 0.916977
C15 C 0.1672(2) 0.61468(16) 0.84382(11)
H15 H 0.100686 0.600153 0.799801
C16 C 0.31999(19) 0.40221(15) 0.80033(10)
C17 C 0.4379(2) 0.42636(16) 0.85872(11)
H17 H 0.523087 0.455753 0.857435
C18 C 0.4036(2) 0.39810(18) 0.91890(12)
H18 H 0.462455 0.405659 0.964930
C19 C 0.2677(3) 0.35703(18) 0.89886(12)
H19 H 0.219990 0.332274 0.929105
C20 C 0.2143(2) 0.35892(17) 0.82603(11)
H20 H 0.125025 0.335828 0.799016
P1 P 0.37693(5) 0.69922(4) 0.78973(3)
C21 C 0.2628(2) 0.79087(16) 0.75419(11)
C22 C 0.2450(2) 0.80361(16) 0.68463(11)
H22 H 0.290924 0.764093 0.655634
C23 C 0.1605(2) 0.87363(17) 0.65675(11)
C24 C 0.0919(2) 0.93157(19) 0.69776(12)
H24 H 0.033779 0.978912 0.678575
C25 C 0.1098(2) 0.91916(19) 0.76775(12)
C26 C 0.1925(2) 0.84862(17) 0.79580(11)
H26 H 0.201430 0.839434 0.843189
C27 C 0.1427(2) 0.88260(18) 0.58046(12)
F1 F 0.25875(15) 0.88681(13) 0.56380(7)
F2 F 0.09228(16) 0.97037(13) 0.56536(8)
F3 F 0.06742(18) 0.79615(13) 0.53589(8)
C28 C 0.0401(11) 0.9877(9) 0.8125(6)
F4 F 0.0611(15) 0.9671(12) 0.8776(6)
F5 F 0.0690(17) 1.0915(7) 0.8149(8)
F6 F -0.0920(9) 0.9648(14) 0.7866(6)
C31 C 0.52472(19) 0.78902(16) 0.84646(10)
C32 C 0.5210(2) 0.89769(16) 0.87430(10)
H32 H 0.441005 0.928157 0.861997
C33 C 0.6338(2) 0.96034(16) 0.91957(11)
C34 C 0.7524(2) 0.91815(18) 0.93822(12)
H34 H 0.829496 0.962046 0.969200
C35 C 0.7561(2) 0.81116(18) 0.91088(11)
C36 C 0.6433(2) 0.74645(17) 0.86500(11)
H36 H 0.647559 0.673156 0.846367
C37 C 0.6311(2) 1.07612(18) 0.95131(12)
F7 F 0.7017(15) 1.1452(9) 0.9287(7)
F8 F 0.6827(11) 1.0944(10) 1.0230(3)
F9 F 0.5086(7) 1.1026(8) 0.9414(7)
C38 C 0.8829(2) 0.7636(2) 0.92855(13)
F10 F 0.86757(15) 0.67217(13) 0.95236(9)
F11 F 0.92731(15) 0.73821(14) 0.87157(9)
F12 F 0.97944(15) 0.83051(14) 0.97736(10)
P2 P 0.31168(5) 0.42590(4) 0.71282(3)
C41 C 0.1346(2) 0.40896(16) 0.66893(10)
C42 C 0.0580(2) 0.30931(16) 0.65896(10)
H42 H 0.098877 0.249731 0.673199
C43 C -0.0772(2) 0.29702(16) 0.62845(11)
C44 C -0.1377(2) 0.38272(17) 0.60640(10)
H44 H -0.230733 0.374326 0.585810
C45 C -0.0611(2) 0.48095(16) 0.61470(11)
C46 C 0.0748(2) 0.49475(16) 0.64623(10)
H46 H 0.126262 0.562579 0.652164
C47 C -0.1545(2) 0.18802(17) 0.62107(11)
F13 F -0.28174(12) 0.18239(10) 0.58451(7)
F14 F -0.10307(13) 0.10976(10) 0.58669(7)
F15 F -0.15210(14) 0.16240(11) 0.68367(7)
C48 C -0.1240(2) 0.57367(18) 0.58942(12)
F16 F -0.25347(13) 0.56370(12) 0.58220(9)
F17 F -0.11152(17) 0.58218(14) 0.52478(8)
F18 F -0.07087(15) 0.66781(11) 0.63185(9)
C51 C 0.35663(19) 0.29958(16) 0.66994(11)
C52 C 0.4274(2) 0.23293(16) 0.70951(11)
H52 H 0.452393 0.251555 0.759889
C53 C 0.4621(2) 0.13867(16) 0.67557(12)
C54 C 0.4295(2) 0.11205(17) 0.60191(12)
H54 H 0.455981 0.049179 0.578864
C55 C 0.3579(2) 0.17835(16) 0.56252(11)
C56 C 0.3195(2) 0.27062(16) 0.59602(11)
H56 H 0.267831 0.314162 0.568497
C57 C 0.5315(2) 0.06497(18) 0.71906(13)
F19 F 0.6533(6) 0.1005(8) 0.7535(5)
F20 F 0.5223(7) -0.0341(3) 0.6838(3)
F21 F 0.4721(7) 0.0518(6) 0.7717(4)
C58 C 0.3188(2) 0.15104(17) 0.48299(12)
F22 F 0.3456(8) 0.2325(5) 0.4541(4)
F23 F 0.1837(3) 0.1241(4) 0.4567(2)
F24 F 0.3668(5) 0.0661(4) 0.45616(17)
S1 S 0.76180(6) 0.43968(4) 0.77075(3)
O1 O 0.69918(15) 0.35590(12) 0.70995(8)
O2 O 0.67137(19) 0.50887(13) 0.79297(9)
O3 O 0.88638(18) 0.49409(16) 0.77015(9)
C5 C 0.8079(2) 0.36748(19) 0.84375(12)
F25 F 0.86614(15) 0.43484(13) 0.90526(7)
F26 F 0.70108(13) 0.31246(11) 0.85252(7)
F27 F 0.89062(15) 0.29724(14) 0.83216(8)
C28A C 0.0322(13) 0.9787(10) 0.8119(6)
F4A F 0.0877(17) 0.9895(14) 0.8811(6)
F5A F 0.0240(17) 1.0778(10) 0.8000(7)
F6A F -0.0930(11) 0.9318(12) 0.7955(8)
F7A F 0.7312(12) 1.1404(13) 0.9418(10)
F8A F 0.644(2) 1.0917(14) 1.0194(6)
F9A F 0.5228(13) 1.1150(11) 0.9193(11)
F19A F 0.6350(12) 0.1126(12) 0.7695(7)
F20A F 0.5887(15) -0.0065(9) 0.6793(4)
F21A F 0.4556(7) 0.0077(10) 0.7428(7)
F22A F 0.3194(15) 0.2387(10) 0.4545(8)
F23A F 0.2206(15) 0.0834(11) 0.4551(5)
F24A F 0.4278(14) 0.1104(10) 0.4633(5)

#END
