#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:37:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178525 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062995.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_4062995
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0498145
_journal_year                    2004
_chemical_formula_moiety         'C39 H45 N1 Ni1 P2'
_chemical_formula_sum            'C39 H45 N Ni P2'
_chemical_formula_weight         648.41
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.611(2)
_cell_length_b                   35.051(7)
_cell_length_c                   9.6820(19)
_cell_measurement_temperature    293(2)
_cell_volume                     3477.8(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.238
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062995
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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
C1 C 0.2617(7) 0.90573(18) 0.6911(7) 0.0394(17) Uani 1 1 d . . .
C2 C 0.2317(7) 0.9212(2) 0.5518(7) 0.0463(18) Uani 1 1 d . . .
H2 H 0.1450 0.9221 0.4991 0.056 Uiso 1 1 calc R . .
C3 C 0.3265(7) 0.9348(2) 0.4916(8) 0.0512(19) Uani 1 1 d . . .
H3 H 0.3023 0.9447 0.3994 0.061 Uiso 1 1 calc R . .
C4 C 0.4574(7) 0.9341(2) 0.5644(8) 0.053(2) Uani 1 1 d . . .
H4 H 0.5207 0.9437 0.5230 0.064 Uiso 1 1 calc R . .
C5 C 0.4909(7) 0.91879(19) 0.6995(8) 0.0492(19) Uani 1 1 d . . .
H5 H 0.5784 0.9178 0.7495 0.059 Uiso 1 1 calc R . .
C6 C 0.3961(6) 0.90466(18) 0.7640(7) 0.0368(16) Uani 1 1 d . . .
C7 C 0.5053(7) 0.9202(2) 1.0597(7) 0.0431(18) Uani 1 1 d . . .
C8 C 0.4309(8) 0.9479(2) 1.1003(9) 0.069(2) Uani 1 1 d . . .
H8 H 0.3405 0.9461 1.0698 0.082 Uiso 1 1 calc R . .
C9 C 0.4860(10) 0.9786(2) 1.1852(10) 0.082(3) Uani 1 1 d . . .
H9 H 0.4326 0.9966 1.2121 0.098 Uiso 1 1 calc R . .
C10 C 0.6179(10) 0.9823(3) 1.2291(9) 0.078(3) Uani 1 1 d . . .
H10 H 0.6552 1.0032 1.2837 0.093 Uiso 1 1 calc R . .
C11 C 0.6954(9) 0.9549(3) 1.1922(10) 0.090(3) Uani 1 1 d . . .
H11 H 0.7857 0.9570 1.2235 0.108 Uiso 1 1 calc R . .
C12 C 0.6403(8) 0.9241(2) 1.1088(9) 0.071(3) Uani 1 1 d . . .
H12 H 0.6943 0.9058 1.0850 0.086 Uiso 1 1 calc R . .
C13 C 0.5394(6) 0.84471(19) 0.9455(8) 0.0426(18) Uani 1 1 d . . .
C14 C 0.6075(7) 0.8290(2) 1.0756(9) 0.056(2) Uani 1 1 d . . .
H14 H 0.6014 0.8401 1.1608 0.068 Uiso 1 1 calc R . .
C15 C 0.6840(8) 0.7969(3) 1.0789(12) 0.073(3) Uani 1 1 d . . .
H15 H 0.7298 0.7868 1.1662 0.087 Uiso 1 1 calc R . .
C16 C 0.6926(8) 0.7803(2) 0.9558(14) 0.081(3) Uani 1 1 d . . .
H16 H 0.7436 0.7586 0.9589 0.098 Uiso 1 1 calc R . .
C17 C 0.6264(8) 0.7953(2) 0.8261(11) 0.077(3) Uani 1 1 d . . .
H17 H 0.6322 0.7837 0.7415 0.093 Uiso 1 1 calc R . .
C18 C 0.5514(7) 0.8276(2) 0.8218(9) 0.059(2) Uani 1 1 d . . .
H18 H 0.5081 0.8379 0.7339 0.070 Uiso 1 1 calc R . .
C19 C 0.3155(6) 0.8417(2) 1.1197(8) 0.0450(18) Uani 1 1 d . . .
C20 C 0.3669(7) 0.8568(2) 1.2554(8) 0.053(2) Uani 1 1 d . . .
H20 H 0.3636 0.8831 1.2685 0.063 Uiso 1 1 calc R . .
C21 C 0.4224(9) 0.8340(3) 1.3707(9) 0.080(3) Uani 1 1 d . . .
H21 H 0.4550 0.8449 1.4606 0.096 Uiso 1 1 calc R . .
C22 C 0.4297(9) 0.7951(4) 1.3533(12) 0.089(3) Uani 1 1 d . . .
H22 H 0.4661 0.7796 1.4313 0.107 Uiso 1 1 calc R . .
C23 C 0.3832(8) 0.7796(3) 1.2213(12) 0.072(3) Uani 1 1 d . . .
H23 H 0.3886 0.7534 1.2094 0.087 Uiso 1 1 calc R . .
C24 C 0.3279(7) 0.8023(2) 1.1043(9) 0.053(2) Uani 1 1 d . . .
H24 H 0.2987 0.7912 1.0143 0.064 Uiso 1 1 calc R . .
C25 C 0.0528(8) 0.8940(3) 1.1776(9) 0.084(3) Uani 1 1 d . . .
H25A H 0.0636 0.9199 1.1507 0.127 Uiso 1 1 calc R . .
H25B H 0.1241 0.8870 1.2569 0.127 Uiso 1 1 calc R . .
H25C H -0.0278 0.8916 1.2045 0.127 Uiso 1 1 calc R . .
C26 C 0.0298(8) 0.8163(3) 1.1041(10) 0.087(3) Uani 1 1 d . . .
H26A H 0.1115 0.8085 1.1667 0.130 Uiso 1 1 calc R . .
H26B H 0.0018 0.7977 1.0295 0.130 Uiso 1 1 calc R . .
H26C H -0.0345 0.8184 1.1575 0.130 Uiso 1 1 calc R . .
C27 C -0.1161(7) 0.8700(2) 0.9144(9) 0.067(2) Uani 1 1 d . . .
H27A H -0.1203 0.8940 0.8654 0.101 Uiso 1 1 calc R . .
H27B H -0.1758 0.8703 0.9738 0.101 Uiso 1 1 calc R . .
H27C H -0.1393 0.8498 0.8456 0.101 Uiso 1 1 calc R . .
C28 C 0.0417(7) 0.8900(2) 0.6761(7) 0.0450(18) Uani 1 1 d . . .
C29 C -0.0414(7) 0.9221(2) 0.6516(8) 0.052(2) Uani 1 1 d . . .
C30 C 0.0075(8) 0.9606(2) 0.7128(10) 0.069(2) Uani 1 1 d . . .
H30 H 0.0920 0.9645 0.6918 0.083 Uiso 1 1 calc R . .
C31 C 0.0330(11) 0.9624(3) 0.8743(12) 0.109(4) Uani 1 1 d . . .
H31A H 0.0878 0.9415 0.9165 0.163 Uiso 1 1 calc R . .
H31B H -0.0484 0.9609 0.9001 0.163 Uiso 1 1 calc R . .
H31C H 0.0756 0.9860 0.9084 0.163 Uiso 1 1 calc R . .
C32 C -0.0751(11) 0.9943(3) 0.6508(14) 0.135(5) Uani 1 1 d . . .
H32A H -0.0923 0.9938 0.5485 0.203 Uiso 1 1 calc R . .
H32B H -0.0298 1.0174 0.6868 0.203 Uiso 1 1 calc R . .
H32C H -0.1561 0.9932 0.6775 0.203 Uiso 1 1 calc R . .
C33 C -0.1689(8) 0.9175(3) 0.5690(9) 0.077(3) Uani 1 1 d . . .
H33 H -0.2244 0.9385 0.5526 0.092 Uiso 1 1 calc R . .
C34 C -0.2153(9) 0.8829(3) 0.5108(10) 0.088(3) Uani 1 1 d . . .
H34 H -0.3009 0.8806 0.4555 0.106 Uiso 1 1 calc R . .
C35 C -0.1347(9) 0.8519(3) 0.5350(9) 0.078(3) Uani 1 1 d . . .
H35 H -0.1667 0.8285 0.4958 0.094 Uiso 1 1 calc R . .
C36 C -0.0070(7) 0.8543(2) 0.6161(8) 0.057(2) Uani 1 1 d . . .
C37 C 0.0806(8) 0.8197(2) 0.6409(9) 0.070(3) Uani 1 1 d . . .
H37 H 0.1588 0.8264 0.7160 0.083 Uiso 1 1 calc R . .
C38 C 0.0211(12) 0.7858(3) 0.6926(14) 0.138(5) Uani 1 1 d . . .
H38A H -0.0057 0.7925 0.7768 0.208 Uiso 1 1 calc R . .
H38B H 0.0841 0.7655 0.7149 0.208 Uiso 1 1 calc R . .
H38C H -0.0534 0.7775 0.6194 0.208 Uiso 1 1 calc R . .
C39 C 0.1241(15) 0.8091(4) 0.5136(15) 0.166(7) Uani 1 1 d . . .
H39A H 0.1804 0.7873 0.5348 0.250 Uiso 1 1 calc R . .
H39B H 0.1708 0.8301 0.4866 0.250 Uiso 1 1 calc R . .
H39C H 0.0496 0.8032 0.4363 0.250 Uiso 1 1 calc R . .
N1 N 0.1721(5) 0.89239(14) 0.7609(6) 0.0391(14) Uani 1 1 d . . .
P1 P 0.42466(17) 0.88367(5) 0.9372(2) 0.0391(5) Uani 1 1 d . . .
P2 P 0.04994(19) 0.86233(6) 1.0255(2) 0.0508(6) Uani 1 1 d . . .
Ni1 Ni 0.23089(8) 0.86970(2) 0.95028(9) 0.0386(3) Uani 1 1 d . . .
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
C1 N1 1.383(8) . ?
C1 C2 1.411(9) . ?
C1 C6 1.418(9) . ?
C2 C3 1.372(9) . ?
C3 C4 1.385(9) . ?
C4 C5 1.372(9) . ?
C5 C6 1.405(9) . ?
C6 P1 1.784(7) . ?
C7 C8 1.373(10) . ?
C7 C12 1.395(9) . ?
C7 P1 1.803(7) . ?
C8 C9 1.386(11) . ?
C9 C10 1.360(12) . ?
C10 C11 1.370(12) . ?
C11 C12 1.382(11) . ?
C13 C18 1.374(10) . ?
C13 C14 1.393(10) . ?
C13 P1 1.818(7) . ?
C14 C15 1.381(11) . ?
C15 C16 1.351(12) . ?
C16 C17 1.375(12) . ?
C17 C18 1.377(10) . ?
C19 C20 1.391(10) . ?
C19 C24 1.399(9) . ?
C19 Ni1 1.923(7) . ?
C20 C21 1.376(11) . ?
C21 C22 1.380(13) . ?
C22 C23 1.359(12) . ?
C23 C24 1.384(11) . ?
C25 P2 1.838(8) . ?
C26 P2 1.820(8) . ?
C27 P2 1.831(8) . ?
C28 C29 1.412(9) . ?
C28 N1 1.416(8) . ?
C28 C36 1.419(10) . ?
C29 C33 1.391(10) . ?
C29 C30 1.511(11) . ?
C30 C32 1.499(11) . ?
C30 C31 1.517(12) . ?
C33 C34 1.375(12) . ?
C34 C35 1.364(13) . ?
C35 C36 1.382(10) . ?
C36 C37 1.509(11) . ?
C37 C39 1.471(12) . ?
C37 C38 1.490(13) . ?
N1 Ni1 1.947(5) . ?
P1 Ni1 2.149(2) . ?
P2 Ni1 2.238(2) . ?
