#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:37:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178525 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062994.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_4062994
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0498145
_journal_year                    2004
_chemical_formula_moiety         'C38 H32 N1 Ni1 P2'
_chemical_formula_sum            'C34 H43 N Ni P2'
_chemical_formula_weight         586.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.8010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3530(2)
_cell_length_b                   17.7380(4)
_cell_length_c                   18.2700(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3228.35(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.206
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062994
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ni1 Ni 0.62712(5) 0.22585(3) 0.30465(3) 0.0449(3) Uani 1 1 d . . .
P1 P 0.82137(10) 0.21338(6) 0.27852(6) 0.0426(3) Uani 1 1 d . . .
P2 P 0.68550(12) 0.30274(7) 0.39869(6) 0.0527(4) Uani 1 1 d . . .
N1 N 0.5647(3) 0.1497(2) 0.22690(18) 0.0453(8) Uani 1 1 d . . .
C1 C 0.8991(4) 0.2938(2) 0.2442(2) 0.0498(11) Uani 1 1 d . . .
C2 C 0.8278(5) 0.3252(3) 0.1756(3) 0.0625(13) Uani 1 1 d . . .
H2 H 0.7446 0.3025 0.1480 0.075 Uiso 1 1 d R . .
C3 C 0.8759(7) 0.3889(3) 0.1476(3) 0.0822(16) Uani 1 1 d . . .
H3 H 0.8250 0.4116 0.1009 0.099 Uiso 1 1 d R . .
C4 C 0.9937(7) 0.4208(3) 0.1858(4) 0.0879(18) Uani 1 1 d . . .
H4 H 1.0265 0.4632 0.1635 0.105 Uiso 1 1 d R . .
C5 C 1.0662(6) 0.3918(4) 0.2538(4) 0.0859(17) Uani 1 1 d . . .
H5 H 1.1484 0.4159 0.2810 0.103 Uiso 1 1 d R . .
C6 C 1.0195(5) 0.3273(3) 0.2840(3) 0.0693(14) Uani 1 1 d . . .
H6 H 1.0686 0.3061 0.3319 0.083 Uiso 1 1 d R . .
C7 C 0.9559(4) 0.1662(2) 0.3497(2) 0.0478(10) Uani 1 1 d . . .
C8 C 1.0837(5) 0.1542(3) 0.3411(3) 0.0672(14) Uani 1 1 d . . .
H8 H 1.1054 0.1750 0.2974 0.081 Uiso 1 1 d R . .
C9 C 1.1788(5) 0.1154(4) 0.3950(3) 0.0838(18) Uani 1 1 d . . .
H9 H 1.2663 0.1085 0.3876 0.101 Uiso 1 1 d R . .
C10 C 1.1467(6) 0.0865(3) 0.4572(3) 0.0884(19) Uani 1 1 d . . .
H10 H 1.2112 0.0593 0.4959 0.106 Uiso 1 1 d R . .
C11 C 1.0212(6) 0.0961(3) 0.4665(3) 0.0789(16) Uani 1 1 d . . .
H11 H 0.9988 0.0751 0.5100 0.095 Uiso 1 1 d R . .
C12 C 0.9256(5) 0.1362(3) 0.4130(2) 0.0590(12) Uani 1 1 d . . .
H12 H 0.8375 0.1436 0.4194 0.071 Uiso 1 1 d R . .
C13 C 0.7798(4) 0.1475(2) 0.2004(2) 0.0417(9) Uani 1 1 d . . .
C14 C 0.8683(4) 0.1195(3) 0.1622(2) 0.0494(10) Uani 1 1 d . . .
H14 H 0.9571 0.1402 0.1723 0.059 Uiso 1 1 d R . .
C15 C 0.8304(4) 0.0626(3) 0.1098(2) 0.0524(11) Uani 1 1 d . . .
H15 H 0.8932 0.0432 0.0844 0.063 Uiso 1 1 d R . .
C16 C 0.7021(5) 0.0337(2) 0.0960(2) 0.0525(11) Uani 1 1 d . . .
H16 H 0.6740 -0.0067 0.0603 0.063 Uiso 1 1 d R . .
C17 C 0.6124(4) 0.0610(3) 0.1327(2) 0.0501(10) Uani 1 1 d . . .
H17 H 0.5234 0.0403 0.1211 0.060 Uiso 1 1 d R . .
C18 C 0.6479(4) 0.1200(2) 0.1866(2) 0.0410(9) Uani 1 1 d . . .
C19 C 0.4417(4) 0.1087(2) 0.2172(2) 0.0451(10) Uani 1 1 d . . .
C20 C 0.4364(4) 0.0484(3) 0.2662(2) 0.0520(11) Uani 1 1 d . . .
C21 C 0.5596(5) 0.0248(3) 0.3288(3) 0.0715(14) Uani 1 1 d . . .
H21 H 0.6250 0.0622 0.3259 0.086 Uiso 1 1 d R . .
C22 C 0.5383(8) 0.0311(6) 0.4060(3) 0.150(4) Uani 1 1 d . . .
H22A H 0.6191 0.0162 0.4432 0.180 Uiso 1 1 d R . .
H22B H 0.4659 -0.0012 0.4097 0.180 Uiso 1 1 d R . .
H22C H 0.5172 0.0823 0.4153 0.180 Uiso 1 1 d R . .
C23 C 0.6105(8) -0.0505(5) 0.3166(4) 0.138(3) Uani 1 1 d . . .
H23A H 0.6890 -0.0608 0.3576 0.166 Uiso 1 1 d R . .
H23B H 0.6335 -0.0523 0.2691 0.166 Uiso 1 1 d R . .
H23C H 0.5430 -0.0876 0.3164 0.166 Uiso 1 1 d R . .
C24 C 0.3167(5) 0.0098(3) 0.2564(3) 0.0671(13) Uani 1 1 d . . .
H24 H 0.3109 -0.0301 0.2909 0.081 Uiso 1 1 d R . .
C25 C 0.2038(5) 0.0288(3) 0.1992(3) 0.0652(13) Uani 1 1 d . . .
H25 H 0.1222 0.0004 0.1913 0.078 Uiso 1 1 d R . .
C26 C 0.2104(4) 0.0874(3) 0.1522(3) 0.0596(12) Uani 1 1 d . . .
H26 H 0.1310 0.1002 0.1129 0.071 Uiso 1 1 d R . .
C27 C 0.3260(4) 0.1292(3) 0.1595(2) 0.0495(10) Uani 1 1 d . . .
C28 C 0.3254(5) 0.1953(3) 0.1072(3) 0.0720(15) Uani 1 1 d . . .
H28 H 0.4101 0.2205 0.1257 0.086 Uiso 1 1 d R . .
C29 C 0.3075(8) 0.1709(4) 0.0250(3) 0.110(2) Uani 1 1 d . . .
H29A H 0.3079 0.2146 -0.0058 0.132 Uiso 1 1 d R . .
H29B H 0.2235 0.1449 0.0068 0.132 Uiso 1 1 d R . .
H29C H 0.3795 0.1379 0.0222 0.132 Uiso 1 1 d R . .
C30 C 0.2126(8) 0.2519(4) 0.1096(4) 0.105(2) Uani 1 1 d . . .
H30A H 0.2140 0.2935 0.0762 0.126 Uiso 1 1 d R . .
H30B H 0.2239 0.2703 0.1604 0.126 Uiso 1 1 d R . .
H30C H 0.1283 0.2260 0.0927 0.126 Uiso 1 1 d R . .
C31 C 0.4417(4) 0.2368(3) 0.3216(2) 0.0513(11) Uani 1 1 d . . .
H31A H 0.4505 0.2445 0.3748 0.062 Uiso 1 1 d R . .
H31B H 0.3907 0.1919 0.3049 0.062 Uiso 1 1 d R . .
H31C H 0.3965 0.2792 0.2932 0.062 Uiso 1 1 d R . .
C32 C 0.6714(7) 0.2620(3) 0.4878(3) 0.0761(16) Uani 1 1 d . . .
H32A H 0.6987 0.2988 0.5275 0.091 Uiso 1 1 d R . .
H32B H 0.7287 0.2187 0.5000 0.091 Uiso 1 1 d R . .
H32C H 0.5803 0.2473 0.4830 0.091 Uiso 1 1 d R . .
C33 C 0.5939(6) 0.3905(3) 0.3920(3) 0.0736(14) Uani 1 1 d . . .
H33A H 0.6293 0.4197 0.4373 0.088 Uiso 1 1 d R . .
H33B H 0.5007 0.3800 0.3864 0.088 Uiso 1 1 d R . .
H33C H 0.6030 0.4183 0.3486 0.088 Uiso 1 1 d R . .
C34 C 0.8579(5) 0.3384(3) 0.4281(3) 0.0784(16) Uani 1 1 d . . .
H34A H 0.8678 0.3719 0.4705 0.094 Uiso 1 1 d R . .
H34B H 0.8774 0.3650 0.3866 0.094 Uiso 1 1 d R . .
H34C H 0.9190 0.2969 0.4427 0.094 Uiso 1 1 d R . .
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
Ni1 N1 1.939(3) . ?
Ni1 C31 2.035(4) . ?
Ni1 P2 2.1475(12) . ?
Ni1 P1 2.2009(12) . ?
P1 C13 1.803(4) . ?
P1 C7 1.829(4) . ?
P1 C1 1.830(4) . ?
P2 C33 1.809(5) . ?
P2 C32 1.824(5) . ?
P2 C34 1.831(5) . ?
N1 C18 1.381(5) . ?
N1 C19 1.435(5) . ?
C1 C2 1.387(6) . ?
C1 C6 1.393(6) . ?
C2 C3 1.388(7) . ?
C3 C4 1.353(8) . ?
C4 C5 1.366(8) . ?
C5 C6 1.412(8) . ?
C7 C12 1.383(6) . ?
C7 C8 1.391(6) . ?
C8 C9 1.373(7) . ?
C9 C10 1.368(8) . ?
C10 C11 1.366(8) . ?
C11 C12 1.383(7) . ?
C13 C14 1.387(6) . ?
C13 C18 1.407(5) . ?
C14 C15 1.373(6) . ?
C15 C16 1.382(6) . ?
C16 C17 1.372(6) . ?
C17 C18 1.416(6) . ?
C19 C20 1.405(6) . ?
C19 C27 1.410(6) . ?
C20 C24 1.385(7) . ?
C20 C21 1.522(6) . ?
C21 C23 1.475(9) . ?
C21 C22 1.490(8) . ?
C24 C25 1.381(7) . ?
C25 C26 1.361(7) . ?
C26 C27 1.383(6) . ?
C27 C28 1.513(7) . ?
C28 C29 1.526(8) . ?
C28 C30 1.550(9) . ?
