#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012633.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2012633
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m230
_journal_page_last  m231
_publ_section_title
;
The seven-membered nickelacycle
[NiBr{o-CH\\db C(CF~3~)C~6~H~4~CH~2~PPh~2~-\kC,P}{PPh(CH~2~Ph)~2~}]
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Edwards, Alison J.'
  'Wenger, Eric'
_chemical_formula_moiety  'C42 H36 Br F3 Ni P2'
_chemical_formula_sum  'C42 H36 Br F3 Ni P2'
_chemical_formula_iupac  'C42 H36 Br F3 Ni P2'
_chemical_formula_weight  798.275
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  '+X,+Y,+Z'
  '-X,-Y,-Z'
  '-X,+Y+ 1/2,-Z+ 1/2'
  '+X,-Y+ 1/2,+Z+ 1/2'
_cell_length_a  18.3307(2)
_cell_length_b  10.98870(10)
_cell_length_c  18.7279(2)
_cell_angle_alpha  90
_cell_angle_beta  106.1717(7)
_cell_angle_gamma  90
_cell_volume  3623.10(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  200
_exptl_crystal_density_diffrn  1.463
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_type_symbol
  Ni1 0.191505(17) 0.31524(3) 0.951709(17) 0.0298 Uani 1.0000 ni
  Br1 0.104524(15) 0.44827(3) 0.875488(17) 0.0453 Uani 1.0000 br
  P1 0.10451(4) 0.21906(6) 0.98931(4) 0.0313 Uani 1.0000 p
  P2 0.29158(4) 0.39606(6) 0.92591(4) 0.0358 Uani 1.0000 p
  C1 0.22934(16) 0.0181(2) 0.94918(15) 0.0379 Uani 1.0000 c
  C2 0.25705(19) -0.0377(3) 0.89492(19) 0.0518 Uani 1.0000 c
  C3 0.2108(2) -0.1141(3) 0.84242(19) 0.0591 Uani 1.0000 c
  C4 0.1375(2) -0.1364(3) 0.84341(18) 0.0575 Uani 1.0000 c
  C5 0.10914(17) -0.0814(3) 0.89652(17) 0.0449 Uani 1.0000 c
  C6 0.15411(16) -0.0040(2) 0.94971(15) 0.0369 Uani 1.0000 c
  C7 0.27757(15) 0.0967(3) 1.00880(16) 0.0397 Uani 1.0000 c
  C8 0.26259(15) 0.2145(2) 1.01725(16) 0.0372 Uani 1.0000 c
  C9 0.12346(15) 0.0556(2) 1.00807(15) 0.0372 Uani 1.0000 c
  C10 0.33860(19) 0.0315(3) 1.0648(2) 0.0568 Uani 1.0000 c
  C11 0.00591(15) 0.2138(2) 0.93185(14) 0.0362 Uani 1.0000 c
  C12 -0.00863(17) 0.1673(3) 0.85992(16) 0.0440 Uani 1.0000 c
  C13 -0.08304(19) 0.1470(3) 0.81729(18) 0.0517 Uani 1.0000 c
  C14 -0.14286(17) 0.1744(3) 0.84580(19) 0.0528 Uani 1.0000 c
  C15 -0.12876(17) 0.2229(3) 0.91642(18) 0.0492 Uani 1.0000 c
  C16 -0.05486(15) 0.2430(3) 0.95957(16) 0.0395 Uani 1.0000 c
  C17 0.09796(14) 0.2834(2) 1.07643(14) 0.0344 Uani 1.0000 c
  C18 0.09180(15) 0.2123(3) 1.13653(15) 0.0393 Uani 1.0000 c
  C19 0.08415(18) 0.2670(3) 1.20051(16) 0.0476 Uani 1.0000 c
  C20 0.08389(19) 0.3924(3) 1.20606(17) 0.0513 Uani 1.0000 c
  C21 0.08972(18) 0.4641(3) 1.14733(17) 0.0486 Uani 1.0000 c
  C22 0.09649(16) 0.4103(3) 1.08282(16) 0.0409 Uani 1.0000 c
  C23 0.32788(16) 0.2882(3) 0.86904(16) 0.0414 Uani 1.0000 c
  C24 0.28064(19) 0.2598(3) 0.79976(18) 0.0527 Uani 1.0000 c
  C25 0.3028(2) 0.1771(3) 0.7543(2) 0.0624 Uani 1.0000 c
  C26 0.3726(2) 0.1200(4) 0.7772(2) 0.0629 Uani 1.0000 c
  C27 0.4198(2) 0.1470(3) 0.8470(2) 0.0630 Uani 1.0000 c
  C28 0.39705(17) 0.2316(3) 0.89262(18) 0.0487 Uani 1.0000 c
  C29 0.37385(15) 0.4279(3) 1.00427(15) 0.0395 Uani 1.0000 c
  C30 0.35979(16) 0.5166(2) 1.06102(15) 0.0398 Uani 1.0000 c
  C31 0.29280(17) 0.5175(3) 1.08283(16) 0.0440 Uani 1.0000 c
  C32 0.28553(17) 0.5938(3) 1.13987(17) 0.0459 Uani 1.0000 c
  C33 0.34436(19) 0.6694(3) 1.17485(18) 0.0518 Uani 1.0000 c
  C34 0.4095(2) 0.6707(3) 1.1528(2) 0.0588 Uani 1.0000 c
  C35 0.41738(18) 0.5954(3) 1.09725(18) 0.0509 Uani 1.0000 c
  C36 0.27737(15) 0.5392(3) 0.87159(16) 0.0412 Uani 1.0000 c
  C37 0.34838(15) 0.5937(3) 0.85925(16) 0.0406 Uani 1.0000 c
  C38 0.37976(17) 0.5463(3) 0.80507(17) 0.0474 Uani 1.0000 c
  C39 0.44533(18) 0.5957(3) 0.7943(2) 0.0575 Uani 1.0000 c
  C40 0.48025(18) 0.6930(4) 0.8362(2) 0.0608 Uani 1.0000 c
  C41 0.4494(2) 0.7419(3) 0.8891(2) 0.0608 Uani 1.0000 c
  C42 0.38394(18) 0.6920(3) 0.90139(18) 0.0508 Uani 1.0000 c
  F1 0.31173(14) -0.0608(2) 1.09672(15) 0.0967 Uani 1.0000 f
  F2 0.39044(15) -0.0183(3) 1.03628(17) 0.1126 Uani 1.0000 f
  F3 0.37703(13) 0.0996(2) 1.12142(14) 0.0883 Uani 1.0000 f
  H21 0.31063 -0.0222 0.89432 0.0630 Uiso 1.0000 h
  H31 0.2312 -0.1526 0.80361 0.0711 Uiso 1.0000 h
  H41 0.1046 -0.1924 0.80586 0.0675 Uiso 1.0000 h
  H51 0.05560 -0.0974 0.89710 0.0513 Uiso 1.0000 h
  H91 0.16158 0.0463 1.05767 0.0448 Uiso 1.0000 h
  H92 0.07508 0.0143 1.00881 0.0448 Uiso 1.0000 h
  H121 0.03475 0.1490 0.83899 0.0504 Uiso 1.0000 h
  H131 -0.09299 0.1124 0.76609 0.0578 Uiso 1.0000 h
  H141 -0.19622 0.1590 0.81535 0.0586 Uiso 1.0000 h
  H151 -0.17227 0.2437 0.93663 0.0566 Uiso 1.0000 h
  H161 -0.04494 0.2785 1.01053 0.0463 Uiso 1.0000 h
  H181 0.09299 0.1216 1.13303 0.0458 Uiso 1.0000 h
  H191 0.07889 0.2158 1.24292 0.0569 Uiso 1.0000 h
  H201 0.07976 0.4316 1.25299 0.0617 Uiso 1.0000 h
  H211 0.08841 0.5548 1.15114 0.0599 Uiso 1.0000 h
  H221 0.10048 0.4622 1.04018 0.0501 Uiso 1.0000 h
  H241 0.22973 0.2998 0.78285 0.0608 Uiso 1.0000 h
  H251 0.2679 0.1588 0.7041 0.0750 Uiso 1.0000 h
  H261 0.3888 0.0609 0.7440 0.0770 Uiso 1.0000 h
  H271 0.4700 0.1050 0.8650 0.0777 Uiso 1.0000 h
  H281 0.43167 0.2514 0.94277 0.0593 Uiso 1.0000 h
  H291 0.39125 0.3493 1.03040 0.0459 Uiso 1.0000 h
  H292 0.41497 0.4619 0.98450 0.0459 Uiso 1.0000 h
  H311 0.24975 0.4633 1.05700 0.0508 Uiso 1.0000 h
  H321 0.23753 0.5930 1.15534 0.0536 Uiso 1.0000 h
  H331 0.33948 0.7230 1.21642 0.0602 Uiso 1.0000 h
  H341 0.4517 0.7273 1.1773 0.0701 Uiso 1.0000 h
  H351 0.46567 0.5965 1.08231 0.0604 Uiso 1.0000 h
  H361 0.25446 0.6006 0.89838 0.0501 Uiso 1.0000 h
  H362 0.24128 0.5222 0.82175 0.0501 Uiso 1.0000 h
  H381 0.35442 0.4758 0.77418 0.0569 Uiso 1.0000 h
  H391 0.46700 0.5610 0.7552 0.0694 Uiso 1.0000 h
  H401 0.52819 0.7271 0.8288 0.0715 Uiso 1.0000 h
  H411 0.4739 0.8144 0.9184 0.0674 Uiso 1.0000 h
  H421 0.36232 0.7264 0.94056 0.0591 Uiso 1.0000 h
  H81 0.2924(17) 0.251(3) 1.0582(17) 0.037(7) Uiso 1.0000 h
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ni1 0.02967(16) 0.03002(16) 0.03116(16) -0.00106(13) 0.01104(12) 0.00390(12)
  Br1 0.03471(14) 0.04891(18) 0.05261(17) 0.00381(12) 0.01280(12) 0.01897(13)
  P1 0.0327(3) 0.0317(3) 0.0323(3) -0.0020(3) 0.0136(3) 0.0027(2)
  P2 0.0312(3) 0.0377(4) 0.0391(4) -0.0021(3) 0.0107(3) 0.0072(3)
  C1 0.0422(14) 0.0305(13) 0.0436(14) 0.0026(11) 0.0162(12) 0.0051(11)
  C2 0.0579(18) 0.0420(16) 0.065(2) 0.0111(14) 0.0323(16) 0.0080(15)
  C3 0.084(2) 0.0480(18) 0.0523(19) 0.0085(17) 0.0313(18) -0.0043(15)
  C4 0.081(2) 0.0417(16) 0.0474(18) -0.0023(16) 0.0141(17) -0.0077(14)
  C5 0.0498(16) 0.0354(14) 0.0489(16) -0.0055(12) 0.0129(13) -0.0007(12)
  C6 0.0439(14) 0.0289(13) 0.0395(14) 0.0004(11) 0.0143(11) 0.0050(10)
  C7 0.0349(13) 0.0364(14) 0.0478(16) -0.0001(11) 0.0116(12) 0.0093(12)
  C8 0.0362(13) 0.0394(14) 0.0366(14) -0.0081(11) 0.0110(11) 0.0015(11)
  C9 0.0383(13) 0.0341(13) 0.0420(14) -0.0024(11) 0.0159(11) 0.0041(11)
  C10 0.0452(16) 0.0483(18) 0.070(2) 0.0014(14) 0.0052(15) 0.0147(16)
  C11 0.0381(13) 0.0353(14) 0.0361(13) -0.0032(11) 0.0119(11) 0.0060(10)
  C12 0.0501(16) 0.0436(16) 0.0393(15) -0.0009(13) 0.0139(13) 0.0022(12)
  C13 0.0588(19) 0.0441(17) 0.0430(16) -0.0047(14) -0.0010(14) 0.0051(13)
  C14 0.0407(15) 0.0488(17) 0.061(2) -0.0072(13) 0.0006(14) 0.0164(15)
  C15 0.0380(14) 0.0518(17) 0.0589(19) 0.0021(13) 0.0155(14) 0.0189(15)
  C16 0.0368(13) 0.0411(15) 0.0424(15)  0.0000(11) 0.0142(11) 0.0098(12)
  C17 0.0323(12) 0.0393(14) 0.0335(13) -0.0030(10)
  0.0120(10)
  0.0010(10)
  C18 0.0426(14) 0.0409(15) 0.0364(14) -0.0039(12) 0.0145(11) 0.0037(11)
  C19 0.0543(17) 0.0559(18) 0.0364(15) -0.0031(14) 0.0187(13) 0.0050(13)
  C20 0.0603(19) 0.0560(19) 0.0447(16) -0.0068(15) 0.0265(15) -0.0080(14)
  C21 0.0582(18) 0.0428(16) 0.0526(17) -0.0044(14) 0.0282(15) -0.0060(13)
  C22 0.0465(15) 0.0382(14) 0.0433(15) -0.0011(12) 0.0215(12) 0.0034(12)
  C23 0.0419(14) 0.0400(15) 0.0459(15) -0.0073(12) 0.0181(12) 0.0007(12)
  C24 0.0541(18) 0.0556(19) 0.0512(18) -0.0059(15) 0.0194(15) -0.0113(15)
  C25 0.062(2) 0.072(2) 0.058(2) -0.0136(18) 0.0238(17) -0.0256(18)
  C26 0.058(2) 0.070(2) 0.070(2) -0.0151(18) 0.0338(18) -0.0271(19)
  C27 0.0478(17) 0.062(2) 0.086(3) -0.0021(16) 0.0305(18) -0.0085(19)
  C28 0.0479(16) 0.0515(17) 0.0504(17) -0.0102(14) 0.0198(14) -0.0086(14)
  C29 0.0355(13) 0.0402(15) 0.0434(14) -0.0019(11) 0.0120(11) 0.0007(12)
  C30 0.0475(16) 0.0344(14) 0.0388(14) 0.0005(12) 0.0140(12) 0.0007(11)
  C31 0.0462(15) 0.0416(15) 0.0449(15) -0.0043(13) 0.0136(13) -0.0035(12)
  C32 0.0470(16) 0.0420(15) 0.0510(17) 0.0033(13) 0.0173(13) -0.0017(13)
  C33 0.0611(19) 0.0424(16) 0.0508(17) -0.0025(14) 0.0136(15) -0.0082(13)
  C34 0.060(2) 0.0525(19) 0.063(2) -0.0144(16) 0.0158(17) -0.0120(16)
  C35 0.0456(16) 0.0512(18) 0.0572(18) -0.0069(14) 0.0163(14) -0.0023(15)
  C36 0.0373(13) 0.0419(15) 0.0464(15) -0.0002(12) 0.0150(12) 0.0103(12)
  C37 0.0359(13) 0.0397(14) 0.0449(15) -0.0012(12) 0.0091(12) 0.0149(12)
  C38 0.0479(16) 0.0482(16) 0.0496(16) -0.0038(13) 0.0196(13) 0.0127(14)
  C39 0.0490(17) 0.066(2) 0.063(2) 0.0022(16) 0.0252(16) 0.0259(17)
  C40 0.0403(16) 0.077(2) 0.064(2) -0.0061(16) 0.0125(15) 0.0314(19)
  C41 0.0551(19) 0.056(2) 0.061(2) -0.0176(16) -0.0007(16) 0.0195(17)
  C42 0.0524(17) 0.0467(17) 0.0513(17) -0.0073(14) 0.0110(14) 0.0122(14)
  F1 0.0836(16) 0.0679(15) 0.113(2) -0.0135(12) -0.0149(14) 0.0544(14)
  F2 0.0706(16) 0.139(3) 0.121(2) 0.0623(17) 0.0143(15) 0.0209(19)
  F3 0.0766(14) 0.0647(13) 0.0889(16) -0.0049(12) -0.0343(13) 0.0180(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ni1 Br1 . . 2.3343(4) yes
  Ni1 P1 . . 2.1867(7) yes
  Ni1 P2 . . 2.2094(7) yes
  Ni1 C8 . . 1.882(3) yes
  P1 C9 . . 1.844(3) yes
  P1 C11 . . 1.829(3) yes
  P1 C17 . . 1.813(3) yes
  P2 C23 . . 1.838(3) yes
  P2 C29 . . 1.821(3) yes
  P2 C36 . . 1.852(3) yes
  C1 C2 . . 1.398(4) yes
  C1 C6 . . 1.403(4) yes
  C1 C7 . . 1.491(4) yes
  C2 C3 . . 1.388(5) no
  C2 H21 . . 1.00 no
  C3 C4 . . 1.371(5) no
  C3 H31 . . 1.00 no
  C4 C5 . . 1.383(4) no
  C4 H41 . . 1.00 no
  C5 C6 . . 1.392(4) no
  C5 H51 . . 1.00 no
  C6 C9 . . 1.511(4) yes
  C7 C8 . . 1.342(4) yes
  C7 C10 . . 1.487(4) yes
  C8 H81 . . 0.90(3) yes
  C9 H91 . . 1.00 no
  C9 H92 . . 1.00 no
  C10 F1 . . 1.339(4) no
  C10 F2 . . 1.331(4) no
  C10 F3 . . 1.328(4) no
  C11 C12 . . 1.395(4) no
  C11 C16 . . 1.391(4) no
  C12 C13 . . 1.393(4) no
  C12 H121 . . 1.00 no
  C13 C14 . . 1.380(5) no
  C13 H131 . . 1.00 no
  C14 C15 . . 1.382(5) no
  C14 H141 . . 1.00 no
  C15 C16 . . 1.388(4) no
  C15 H151 . . 1.00 no
  C16 H161 . . 1.00 no
  C17 C18 . . 1.400(4) no
  C17 C22 . . 1.401(4) no
  C18 C19 . . 1.382(4) no
  C18 H181 . . 1.00 no
  C19 C20 . . 1.382(5) no
  C19 H191 . . 1.00 no
  C20 C21 . . 1.381(4) no
  C20 H201 . . 1.00 no
  C21 C22 . . 1.381(4) no
  C21 H211 . . 1.00 no
  C22 H221 . . 1.00 no
  C23 C24 . . 1.380(4) no
  C23 C28 . . 1.370(4) no
  C24 C25 . . 1.380(4) no
  C24 H241 . . 1.00 no
  C25 C26 . . 1.382(5) no
  C25 H251 . . 1.00 no
  C26 C27 . . 1.384(5) no
  C26 H261 . . 1.00 no
  C27 C28 . . 1.403(5) no
  C27 H271 . . 1.00 no
  C28 H281 . . 1.00 no
  C29 C30 . . 1.516(4) no
  C29 H291 . . 1.00 no
  C29 H292 . . 1.00 no
  C30 C31 . . 1.398(4) no
  C30 C35 . . 1.387(4) no
  C31 C32 . . 1.393(4) no
  C31 H311 . . 1.00 no
  C32 C33 . . 1.374(4) no
  C32 H321 . . 1.00 no
  C33 C34 . . 1.368(5) no
  C33 H331 . . 1.00 no
  C34 C35 . . 1.367(5) no
  C34 H341 . . 1.00 no
  C35 H351 . . 1.00 no
  C36 C37 . . 1.508(4) no
  C36 H361 . . 1.00 no
  C36 H362 . . 1.00 no
  C37 C38 . . 1.399(4) no
  C37 C42 . . 1.388(4) no
  C38 C39 . . 1.384(4) no
  C38 H381 . . 1.00 no
  C39 C40 . . 1.375(5) no
  C39 H391 . . 1.00 no
  C40 C41 . . 1.380(5) no
  C40 H401 . . 1.00 no
  C41 C42 . . 1.394(5) no
  C41 H411 . . 1.00 no
  C42 H421 . . 1.00 no