#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4060633.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_4060633
_journal_name_full  'Organometallics'
_journal_year      2006
loop_
_publ_author_name
'Wen-Hua Sun'
'Hongwei Ma'
'Xiaoming Lu'
_chemical_formula_sum   'C35 H35 Br2 Cl2 N2 Ni P'
_chemical_formula_weight  804.05
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  11.298(2)
_cell_length_b  11.879(2)
_cell_length_c  14.045(3)
_cell_angle_alpha  91.99(3)
_cell_angle_beta  97.91(3)
_cell_angle_gamma  114.07(3)
_cell_volume  1696.1(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.574
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_ref  0.0917
loop_
_atom_site_label
_atom_site_type_symbol
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.14068(4) 0.77855(4) 0.07898(3) 0.04501(14) Uani 1 1 d . . .
Ni Ni -0.04975(5) 0.75453(5) 0.15862(4) 0.03487(14) Uani 1 1 d . . .
Br1 Br 0.00673(5) 0.96652(4) 0.22538(4) 0.05412(15) Uani 1 1 d . . .
N2 N -0.1694(3) 0.7633(3) 0.0377(2) 0.0378(8) Uani 1 1 d . . .
P P -0.01443(10) 0.67215(9) 0.30906(7) 0.0295(2) Uani 1 1 d . . .
C32 C -0.1738(4) 0.5757(4) 0.3462(3) 0.0343(9) Uani 1 1 d . . .
C31 C 0.2215(4) 0.8469(4) 0.4223(3) 0.0346(9) Uani 1 1 d . . .
N1 N -0.1432(3) 0.5659(3) 0.1060(2) 0.0325(7) Uani 1 1 d . . .
C30 C 0.0032(4) 0.4831(4) 0.1918(3) 0.0334(9) Uani 1 1 d . . .
C29 C 0.0931(4) 0.7583(4) 0.4221(3) 0.0319(8) Uani 1 1 d . . .
C28 C -0.0937(4) 0.4853(4) 0.1134(3) 0.0347(9) Uani 1 1 d . . .
H28A H -0.1233 0.4220 0.0633 0.042 Uiso 1 1 calc R . .
C27 C 0.1342(4) 0.5339(4) 0.3505(3) 0.0402(10) Uani 1 1 d . . .
H27A H 0.1623 0.5804 0.4104 0.048 Uiso 1 1 calc R . .
C26 C -0.2543(4) 0.6306(4) 0.3739(3) 0.0397(10) Uani 1 1 d . . .
C24 C 0.0459(4) 0.7356(4) 0.5088(3) 0.0413(10) Uani 1 1 d . . .
H24A H -0.0392 0.6765 0.5084 0.050 Uiso 1 1 calc R . .
C23 C 0.0469(4) 0.5551(4) 0.2821(3) 0.0308(8) Uani 1 1 d . . .
C22 C -0.2170(4) 0.4483(4) 0.3437(3) 0.0431(10) Uani 1 1 d . . .
H22A H -0.1637 0.4118 0.3255 0.052 Uiso 1 1 calc R . .
C21 C -0.3551(4) 0.6376(4) -0.0873(3) 0.0431(10) Uani 1 1 d . . .
C20 C -0.2472(4) 0.5430(4) 0.0271(3) 0.0373(9) Uani 1 1 d . . .
C19 C -0.2568(4) 0.6499(4) -0.0080(3) 0.0358(9) Uani 1 1 d . . .
C17 C 0.2956(4) 0.9060(4) 0.5114(3) 0.0447(10) Uani 1 1 d . . .
H17A H 0.3820 0.9631 0.5135 0.054 Uiso 1 1 calc R . .
C16 C -0.1745(5) 0.8637(4) 0.0015(3) 0.0479(11) Uani 1 1 d . . .
H16A H -0.1153 0.9411 0.0316 0.057 Uiso 1 1 calc R . .
C15 C 0.0506(4) 0.3921(4) 0.1757(3) 0.0422(10) Uani 1 1 d . . .
H15A H 0.0223 0.3433 0.1168 0.051 Uiso 1 1 calc R . .
C14 C 0.1381(5) 0.3745(5) 0.2455(3) 0.0511(12) Uani 1 1 d . . .
H14A H 0.1683 0.3141 0.2337 0.061 Uiso 1 1 calc R . .
C13 C -0.4165(5) 0.4266(5) 0.3929(4) 0.0610(14) Uani 1 1 d . . .
H13A H -0.4986 0.3767 0.4074 0.073 Uiso 1 1 calc R . .
C12 C 0.1806(5) 0.4463(5) 0.3327(3) 0.0485(11) Uani 1 1 d . . .
H12A H 0.2408 0.4356 0.3795 0.058 Uiso 1 1 calc R . .
C11 C -0.3554(5) 0.7475(5) -0.1220(3) 0.0519(12) Uani 1 1 d . . .
H11A H -0.4180 0.7437 -0.1740 0.062 Uiso 1 1 calc R . .
C10 C 0.2477(5) 0.8844(4) 0.5957(3) 0.0485(11) Uani 1 1 d . . .
H10A H 0.3003 0.9281 0.6534 0.058 Uiso 1 1 calc R . .
C9 C -0.2164(5) 0.7682(4) 0.3779(3) 0.0470(11) Uani 1 1 d . . .
H9A H -0.1256 0.8085 0.3662 0.056 Uiso 1 1 calc R . .
C8 C 0.2846(4) 0.8765(5) 0.3333(3) 0.0491(12) Uani 1 1 d . . .
H8A H 0.2149 0.8375 0.2774 0.059 Uiso 1 1 calc R . .
C7 C -0.3361(5) 0.3749(5) 0.3674(4) 0.0544(12) Uani 1 1 d . . .
H7A H -0.3623 0.2897 0.3661 0.065 Uiso 1 1 calc R . .
C6 C -0.3756(5) 0.5521(5) 0.3969(4) 0.0558(13) Uani 1 1 d . . .
H6A H -0.4305 0.5866 0.4156 0.067 Uiso 1 1 calc R . .
C5 C 0.1221(5) 0.7986(5) 0.5961(3) 0.0504(12) Uani 1 1 d . . .
H5A H 0.0886 0.7830 0.6535 0.060 Uiso 1 1 calc R . .
C4 C -0.3353(5) 0.4296(4) -0.0142(3) 0.0506(12) Uani 1 1 d . . .
H4A H -0.3307 0.3591 0.0096 0.061 Uiso 1 1 calc R . .
C3 C -0.2638(5) 0.8584(5) -0.0792(4) 0.0547(12) Uani 1 1 d . . .
H3A H -0.2606 0.9312 -0.1036 0.066 Uiso 1 1 calc R . .
C2 C 0.3475(5) 1.0159(5) 0.3233(4) 0.0657(15) Uani 1 1 d . . .
H2A H 0.2832 1.0490 0.3253 0.099 Uiso 1 1 calc R . .
H2B H 0.3794 1.0294 0.2629 0.099 Uiso 1 1 calc R . .
H2C H 0.4194 1.0566 0.3755 0.099 Uiso 1 1 calc R . .
C1 C -0.4434(5) 0.5186(5) -0.1283(4) 0.0583(13) Uani 1 1 d . . .
H1A H -0.5088 0.5089 -0.1800 0.070 Uiso 1 1 calc R . .
C43 C 0.3853(5) 0.8209(5) 0.3294(4) 0.0638(14) Uani 1 1 d . . .
H43A H 0.3442 0.7336 0.3353 0.096 Uiso 1 1 calc R . .
H43B H 0.4575 0.8602 0.3816 0.096 Uiso 1 1 calc R . .
H43C H 0.4171 0.8341 0.2690 0.096 Uiso 1 1 calc R . .
C42 C -0.3050(5) 0.7951(5) 0.2967(4) 0.0637(14) Uani 1 1 d . . .
H42A H -0.2981 0.7618 0.2355 0.096 Uiso 1 1 calc R . .
H42B H -0.2774 0.8830 0.2970 0.096 Uiso 1 1 calc R . .
H42C H -0.3945 0.7572 0.3070 0.096 Uiso 1 1 calc R . .
C41 C -0.2225(7) 0.8229(6) 0.4766(4) 0.0741(17) Uani 1 1 d . . .
H41A H -0.1664 0.8055 0.5260 0.111 Uiso 1 1 calc R . .
H41B H -0.3113 0.7864 0.4889 0.111 Uiso 1 1 calc R . .
H41C H -0.1937 0.9109 0.4768 0.111 Uiso 1 1 calc R . .
C40 C -0.4339(5) 0.4168(5) -0.0927(4) 0.0653(15) Uani 1 1 d . . .
H40A H -0.4930 0.3381 -0.1204 0.078 Uiso 1 1 calc R . .
Cl1 Cl -0.4580(2) 0.92536(16) 0.10416(14) 0.1049(6) Uani 1 1 d . . .
C51 C -0.3109(7) 1.0562(6) 0.1104(5) 0.0841(19) Uani 1 1 d . . .
H51A H -0.2890 1.0689 0.0460 0.101 Uiso 1 1 calc R . .
H51B H -0.2410 1.0433 0.1499 0.101 Uiso 1 1 calc R . .
Cl2 Cl -0.32223(19) 1.18760(15) 0.15932(11) 0.0842(5) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br2 0.0438(3) 0.0446(3) 0.0399(2) -0.00042(19) 0.01207(19) 0.0104(2)
Ni 0.0358(3) 0.0328(3) 0.0347(3) -0.0018(2) 0.0010(2) 0.0150(2)
Br1 0.0606(3) 0.0410(3) 0.0569(3) -0.0066(2) 0.0038(2) 0.0201(2)
N2 0.039(2) 0.0344(19) 0.040(2) 0.0057(16) 0.0053(15) 0.0163(17)
P 0.0298(5) 0.0301(5) 0.0287(5) -0.0007(4) 0.0036(4) 0.0132(4)
C32 0.033(2) 0.034(2) 0.034(2) -0.0020(17) 0.0041(17) 0.0125(18)
C31 0.032(2) 0.038(2) 0.033(2) -0.0027(17) 0.0023(16) 0.0149(19)
N1 0.0319(18) 0.0295(17) 0.0327(18) 0.0024(14) 0.0021(14) 0.0103(15)
C30 0.033(2) 0.033(2) 0.036(2) 0.0021(17) 0.0094(17) 0.0148(18)
C29 0.035(2) 0.035(2) 0.028(2) -0.0009(16) 0.0027(16) 0.0186(19)
C28 0.037(2) 0.029(2) 0.034(2) -0.0018(17) 0.0059(17) 0.0096(18)
C27 0.039(2) 0.044(3) 0.037(2) 0.0029(19) 0.0037(18) 0.018(2)
C26 0.040(2) 0.052(3) 0.033(2) 0.0009(19) 0.0025(17) 0.026(2)
C24 0.040(2) 0.046(3) 0.032(2) 0.0038(19) 0.0052(18) 0.013(2)
C23 0.029(2) 0.031(2) 0.034(2) 0.0052(17) 0.0093(16) 0.0126(17)
C22 0.042(3) 0.038(2) 0.053(3) 0.005(2) 0.019(2) 0.018(2)
C21 0.037(2) 0.053(3) 0.038(2) 0.005(2) 0.0025(18) 0.019(2)
C20 0.037(2) 0.035(2) 0.036(2) 0.0030(18) 0.0034(18) 0.0123(19)
C19 0.033(2) 0.037(2) 0.035(2) 0.0036(18) 0.0069(17) 0.0113(19)
C17 0.042(3) 0.041(3) 0.043(3) -0.004(2) -0.0040(19) 0.013(2)
C16 0.049(3) 0.039(3) 0.054(3) 0.005(2) 0.008(2) 0.017(2)
C15 0.049(3) 0.042(3) 0.041(2) -0.0038(19) 0.009(2) 0.024(2)
C14 0.055(3) 0.059(3) 0.056(3) 0.008(2) 0.018(2) 0.038(3)
C13 0.047(3) 0.065(4) 0.065(3) 0.012(3) 0.025(2) 0.012(3)
C12 0.050(3) 0.061(3) 0.047(3) 0.012(2) 0.007(2) 0.036(3)
C11 0.059(3) 0.061(3) 0.042(3) 0.011(2) 0.000(2) 0.033(3)
C10 0.061(3) 0.041(3) 0.036(2) -0.008(2) -0.008(2) 0.020(3)
C9 0.050(3) 0.046(3) 0.055(3) -0.001(2) 0.008(2) 0.031(2)
C8 0.031(2) 0.068(3) 0.037(2) 0.000(2) 0.0023(18) 0.011(2)
C7 0.055(3) 0.043(3) 0.064(3) 0.009(2) 0.021(3) 0.017(2)
C6 0.045(3) 0.074(4) 0.059(3) 0.008(3) 0.023(2) 0.032(3)
C5 0.068(3) 0.055(3) 0.031(2) 0.004(2) 0.006(2) 0.029(3)
C4 0.050(3) 0.036(3) 0.053(3) -0.001(2) -0.009(2) 0.011(2)
C3 0.066(3) 0.051(3) 0.054(3) 0.017(2) 0.005(3) 0.032(3)
C2 0.051(3) 0.077(4) 0.064(3) 0.026(3) 0.012(3) 0.019(3)
C1 0.050(3) 0.060(3) 0.053(3) 0.001(3) -0.013(2) 0.019(3)
C43 0.045(3) 0.067(4) 0.072(4) -0.007(3) 0.017(3) 0.015(3)
C42 0.063(3) 0.064(4) 0.074(4) 0.002(3) 0.001(3) 0.040(3)
C41 0.106(5) 0.078(4) 0.059(3) -0.006(3) 0.012(3) 0.060(4)
C40 0.054(3) 0.050(3) 0.067(4) -0.012(3) -0.019(3) 0.008(3)
Cl1 0.1295(16) 0.0672(11) 0.0940(13) 0.0248(10) 0.0229(11) 0.0142(11)
C51 0.095(5) 0.083(5) 0.084(4) 0.022(4) 0.044(4) 0.037(4)
Cl2 0.1149(14) 0.0696(10) 0.0645(9) 0.0084(8) 0.0123(9) 0.0355(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 Ni 2.4789(9) . ?
Ni N2 2.054(3) . ?
Ni N1 2.103(3) . ?
Ni P 2.4108(13) . ?
Ni Br1 2.4471(10) . ?
N2 C16 1.331(5) . ?
N2 C19 1.372(5) . ?
P C23 1.838(4) . ?
P C29 1.840(4) . ?
P C32 1.856(4) . ?
C32 C22 1.385(6) . ?
C32 C26 1.404(5) . ?
C31 C17 1.390(6) . ?
C31 C29 1.402(6) . ?
C31 C8 1.505(6) . ?
N1 C28 1.292(5) . ?
N1 C20 1.429(5) . ?
C30 C23 1.411(5) . ?
C30 C15 1.413(5) . ?
C30 C28 1.451(5) . ?
C29 C24 1.387(6) . ?
C27 C12 1.372(6) . ?
C27 C23 1.386(5) . ?
C26 C6 1.397(6) . ?
C26 C9 1.508(6) . ?
C24 C5 1.387(6) . ?
C22 C7 1.366(6) . ?
C21 C1 1.401(7) . ?
C21 C11 1.410(6) . ?
C21 C19 1.418(6) . ?
C20 C4 1.354(6) . ?
C20 C19 1.417(6) . ?
C17 C10 1.358(6) . ?
C16 C3 1.391(6) . ?
C15 C14 1.379(6) . ?
C14 C12 1.374(7) . ?
C13 C7 1.364(7) . ?
C13 C6 1.366(7) . ?
C11 C3 1.353(7) . ?
C10 C5 1.369(7) . ?
C9 C41 1.533(6) . ?
C9 C42 1.541(6) . ?
C8 C2 1.533(7) . ?
C8 C43 1.537(7) . ?
C4 C40 1.412(6) . ?
C1 C40 1.362(7) . ?
Cl1 C51 1.740(7) . ?
C51 Cl2 1.743(7) . ?