#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:38:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178526 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063176.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_4063176
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0499658
_journal_year                    2004
_chemical_formula_sum            'C47 H56 N2 Ni P'
_chemical_formula_weight         738.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.381(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9854(15)
_cell_length_b                   20.481(3)
_cell_length_c                   18.536(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4318.0(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.136
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4063176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ni2 Ni 0.66509(4) 0.74507(2) 0.87893(3) 0.04660(17) Uani 1 1 d . . .
P1 P 0.83711(9) 0.78781(5) 0.94180(6) 0.0499(3) Uani 1 1 d . . .
N1 N 0.5017(3) 0.76124(15) 0.84983(17) 0.0478(9) Uani 1 1 d . . .
N2 N 0.6558(3) 0.66433(15) 0.82567(18) 0.0481(9) Uani 1 1 d . . .
C1 C 0.4204(4) 0.7280(2) 0.7977(2) 0.0578(12) Uani 1 1 d . . .
C2 C 0.4476(4) 0.6723(2) 0.7636(2) 0.0598(12) Uani 1 1 d . . .
H2 H 0.3860 0.6542 0.7248 0.072 Uiso 1 1 calc R . .
C3 C 0.5553(4) 0.6399(2) 0.7801(2) 0.0554(12) Uani 1 1 d . . .
C4 C 0.2924(3) 0.7481(2) 0.7737(3) 0.0961(17) Uani 1 1 d . . .
H4A H 0.2602 0.7384 0.8138 0.144 Uiso 1 1 calc R . .
H4B H 0.2496 0.7246 0.7287 0.144 Uiso 1 1 calc R . .
H4C H 0.2862 0.7942 0.7633 0.144 Uiso 1 1 calc R . .
C5 C 0.5498(4) 0.5729(2) 0.7440(3) 0.0899(17) Uani 1 1 d . . .
H5A H 0.5079 0.5758 0.6906 0.135 Uiso 1 1 calc R . .
H5B H 0.5098 0.5431 0.7675 0.135 Uiso 1 1 calc R . .
H5C H 0.6281 0.5574 0.7511 0.135 Uiso 1 1 calc R . .
C6 C 0.4655(3) 0.8083(2) 0.8948(2) 0.0486(11) Uani 1 1 d . . .
C7 C 0.4669(3) 0.8746(2) 0.8804(2) 0.0542(11) Uani 1 1 d . . .
C8 C 0.4379(3) 0.9187(2) 0.9293(3) 0.0668(13) Uani 1 1 d . . .
H8 H 0.4379 0.9632 0.9197 0.080 Uiso 1 1 calc R . .
C9 C 0.4097(4) 0.8971(3) 0.9912(3) 0.0740(15) Uani 1 1 d . . .
H9 H 0.3908 0.9269 1.0234 0.089 Uiso 1 1 calc R . .
C10 C 0.4095(4) 0.8319(3) 1.0058(3) 0.0710(14) Uani 1 1 d . . .
H10 H 0.3898 0.8180 1.0480 0.085 Uiso 1 1 calc R . .
C11 C 0.4374(3) 0.7858(2) 0.9599(3) 0.0568(12) Uani 1 1 d . . .
C12 C 0.4981(5) 0.9003(2) 0.8125(3) 0.0769(15) Uani 1 1 d . . .
H12 H 0.5279 0.8635 0.7901 0.092 Uiso 1 1 calc R . .
C13 C 0.3900(5) 0.9268(3) 0.7521(3) 0.154(3) Uani 1 1 d . . .
H13A H 0.3618 0.9648 0.7713 0.231 Uiso 1 1 calc R . .
H13B H 0.3297 0.8940 0.7392 0.231 Uiso 1 1 calc R . .
H13C H 0.4102 0.9384 0.7076 0.231 Uiso 1 1 calc R . .
C14 C 0.5922(4) 0.9523(2) 0.8325(3) 0.1032(19) Uani 1 1 d . . .
H14A H 0.5611 0.9916 0.8470 0.155 Uiso 1 1 calc R . .
H14B H 0.6175 0.9610 0.7892 0.155 Uiso 1 1 calc R . .
H14C H 0.6579 0.9375 0.8740 0.155 Uiso 1 1 calc R . .
C15 C 0.4390(5) 0.7143(2) 0.9789(3) 0.0818(15) Uani 1 1 d . . .
H15 H 0.4628 0.6899 0.9407 0.098 Uiso 1 1 calc R . .
C16 C 0.3201(6) 0.6900(3) 0.9781(4) 0.180(3) Uani 1 1 d . . .
H16A H 0.2871 0.7198 1.0059 0.270 Uiso 1 1 calc R . .
H16B H 0.3282 0.6476 1.0014 0.270 Uiso 1 1 calc R . .
H16C H 0.2691 0.6870 0.9266 0.270 Uiso 1 1 calc R . .
C17 C 0.5263(6) 0.6999(3) 1.0564(3) 0.141(3) Uani 1 1 d . . .
H17A H 0.5047 0.7237 1.0946 0.211 Uiso 1 1 calc R . .
H17B H 0.6036 0.7128 1.0571 0.211 Uiso 1 1 calc R . .
H17C H 0.5259 0.6540 1.0667 0.211 Uiso 1 1 calc R . .
C18 C 0.7560(4) 0.62241(19) 0.8423(2) 0.0533(11) Uani 1 1 d . . .
C19 C 0.7758(4) 0.5773(2) 0.9021(3) 0.0614(12) Uani 1 1 d . . .
C20 C 0.8720(5) 0.5364(2) 0.9168(3) 0.0843(16) Uani 1 1 d . . .
H20 H 0.8870 0.5068 0.9567 0.101 Uiso 1 1 calc R . .
C21 C 0.9455(5) 0.5388(3) 0.8735(3) 0.0931(18) Uani 1 1 d . . .
H21 H 1.0072 0.5092 0.8822 0.112 Uiso 1 1 calc R . .
C22 C 0.9283(4) 0.5850(2) 0.8170(3) 0.0831(16) Uani 1 1 d . . .
H22 H 0.9810 0.5877 0.7895 0.100 Uiso 1 1 calc R . .
C23 C 0.8341(4) 0.6274(2) 0.8005(2) 0.0635(13) Uani 1 1 d . . .
C24 C 0.6948(5) 0.5729(2) 0.9497(3) 0.0843(16) Uani 1 1 d . . .
H24 H 0.6311 0.6045 0.9300 0.101 Uiso 1 1 calc R . .
C25 C 0.6407(7) 0.5057(3) 0.9453(4) 0.214(4) Uani 1 1 d . . .
H25A H 0.6387 0.4852 0.8984 0.320 Uiso 1 1 calc R . .
H25B H 0.5621 0.5096 0.9476 0.320 Uiso 1 1 calc R . .
H25C H 0.6869 0.4797 0.9872 0.320 Uiso 1 1 calc R . .
C26 C 0.7578(5) 0.5892(3) 1.0320(3) 0.127(2) Uani 1 1 d . . .
H26A H 0.8323 0.5671 1.0483 0.190 Uiso 1 1 calc R . .
H26B H 0.7109 0.5754 1.0627 0.190 Uiso 1 1 calc R . .
H26C H 0.7703 0.6355 1.0372 0.190 Uiso 1 1 calc R . .
C27 C 0.8181(4) 0.6765(2) 0.7365(3) 0.0780(15) Uani 1 1 d . . .
H27 H 0.7720 0.7127 0.7469 0.094 Uiso 1 1 calc R . .
C28 C 0.7476(4) 0.6484(3) 0.6595(3) 0.118(2) Uani 1 1 d . . .
H28A H 0.7406 0.6807 0.6207 0.176 Uiso 1 1 calc R . .
H28B H 0.6707 0.6363 0.6604 0.176 Uiso 1 1 calc R . .
H28C H 0.7872 0.6107 0.6488 0.176 Uiso 1 1 calc R . .
C29 C 0.9317(5) 0.7054(3) 0.7319(3) 0.1118(19) Uani 1 1 d . . .
H29A H 0.9771 0.7216 0.7810 0.168 Uiso 1 1 calc R . .
H29B H 0.9145 0.7405 0.6958 0.168 Uiso 1 1 calc R . .
H29C H 0.9757 0.6723 0.7160 0.168 Uiso 1 1 calc R . .
C30 C 0.9214(4) 0.82238(18) 0.8848(2) 0.0531(11) Uani 1 1 d . . .
C31 C 0.8592(4) 0.8496(2) 0.8153(3) 0.0741(14) Uani 1 1 d . . .
H31 H 0.7775 0.8470 0.7983 0.089 Uiso 1 1 calc R . .
C32 C 0.9164(5) 0.8803(2) 0.7711(3) 0.0904(17) Uani 1 1 d . . .
H32 H 0.8731 0.8988 0.7249 0.109 Uiso 1 1 calc R . .
C33 C 1.0353(5) 0.8841(2) 0.7943(3) 0.0858(16) Uani 1 1 d . . .
H33 H 1.0733 0.9052 0.7642 0.103 Uiso 1 1 calc R . .
C34 C 1.0990(4) 0.8566(2) 0.8618(3) 0.0768(15) Uani 1 1 d . . .
H34 H 1.1807 0.8582 0.8773 0.092 Uiso 1 1 calc R . .
C35 C 1.0423(4) 0.82660(19) 0.9073(3) 0.0617(12) Uani 1 1 d . . .
H35 H 1.0864 0.8090 0.9537 0.074 Uiso 1 1 calc R . .
C36 C 0.9446(3) 0.73940(19) 1.0135(2) 0.0486(10) Uani 1 1 d . . .
C37 C 0.9999(4) 0.6877(2) 0.9909(3) 0.0624(12) Uani 1 1 d . . .
H37 H 0.9851 0.6798 0.9393 0.075 Uiso 1 1 calc R . .
C38 C 1.0761(4) 0.6480(2) 1.0432(3) 0.0758(15) Uani 1 1 d . . .
H38 H 1.1135 0.6138 1.0272 0.091 Uiso 1 1 calc R . .
C39 C 1.0968(4) 0.6590(2) 1.1192(3) 0.0754(15) Uani 1 1 d . . .
H39 H 1.1473 0.6317 1.1549 0.090 Uiso 1 1 calc R . .
C40 C 1.0438(4) 0.7097(2) 1.1427(3) 0.0742(14) Uani 1 1 d . . .
H40 H 1.0591 0.7171 1.1944 0.089 Uiso 1 1 calc R . .
C41 C 0.9679(3) 0.7501(2) 1.0910(2) 0.0617(11) Uani 1 1 d . . .
H41 H 0.9320 0.7846 1.1077 0.074 Uiso 1 1 calc R . .
C42 C 0.8182(4) 0.8589(2) 0.9959(2) 0.0525(11) Uani 1 1 d . . .
C43 C 0.8827(4) 0.9150(2) 1.0033(3) 0.0818(15) Uani 1 1 d . . .
H43 H 0.9390 0.9181 0.9786 0.098 Uiso 1 1 calc R . .
C44 C 0.8671(5) 0.9673(3) 1.0461(3) 0.0999(19) Uani 1 1 d . . .
H44 H 0.9124 1.0048 1.0499 0.120 Uiso 1 1 calc R . .
C45 C 0.7862(5) 0.9637(3) 1.0824(3) 0.0908(19) Uani 1 1 d . . .
H45 H 0.7754 0.9988 1.1113 0.109 Uiso 1 1 calc R . .
C46 C 0.7199(4) 0.9087(3) 1.0768(3) 0.0824(16) Uani 1 1 d . . .
H46 H 0.6645 0.9061 1.1023 0.099 Uiso 1 1 calc R . .
C47 C 0.7350(4) 0.8567(2) 1.0331(3) 0.0660(13) Uani 1 1 d . . .
H47 H 0.6884 0.8197 1.0288 0.079 Uiso 1 1 calc 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
Ni2 N1 1.889(3) . ?
Ni2 N2 1.911(3) . ?
Ni2 P1 2.2044(12) . ?
P1 C30 1.820(4) . ?
P1 C42 1.823(4) . ?
P1 C36 1.824(4) . ?
N1 C1 1.324(5) . ?
N1 C6 1.428(4) . ?
N2 C3 1.331(5) . ?
N2 C18 1.429(5) . ?
C1 C2 1.392(5) . ?
C1 C4 1.514(5) . ?
C2 C3 1.397(5) . ?
C3 C5 1.520(5) . ?
C6 C7 1.386(5) . ?
C6 C11 1.427(5) . ?
C7 C8 1.397(5) . ?
C7 C12 1.517(6) . ?
C8 C9 1.368(6) . ?
C9 C10 1.361(6) . ?
C10 C11 1.381(5) . ?
C11 C15 1.505(6) . ?
C12 C14 1.510(6) . ?
C12 C13 1.521(6) . ?
C15 C16 1.507(6) . ?
C15 C17 1.516(6) . ?
C18 C23 1.394(5) . ?
C18 C19 1.404(5) . ?
C19 C20 1.381(6) . ?
C19 C24 1.507(6) . ?
C20 C21 1.366(6) . ?
C21 C22 1.380(6) . ?
C22 C23 1.379(5) . ?
C23 C27 1.520(6) . ?
C24 C25 1.512(7) . ?
C24 C26 1.512(6) . ?
C27 C29 1.512(6) . ?
C27 C28 1.524(6) . ?
C30 C35 1.378(5) . ?
C30 C31 1.386(5) . ?
C31 C32 1.376(6) . ?
C32 C33 1.355(6) . ?
C33 C34 1.366(6) . ?
C34 C35 1.382(5) . ?
C36 C37 1.382(5) . ?
C36 C41 1.391(5) . ?
C37 C38 1.370(5) . ?
C38 C39 1.371(6) . ?
C39 C40 1.359(6) . ?
C40 C41 1.371(5) . ?
C42 C43 1.367(5) . ?
C42 C47 1.380(5) . ?
C43 C44 1.379(6) . ?
C44 C45 1.345(7) . ?
C45 C46 1.364(6) . ?
C46 C47 1.383(6) . ?
