#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063178.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_4063178
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0499658
_journal_year                    2004
_chemical_formula_sum            'C44 H44 N Ni O P'
_chemical_formula_weight         692.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.765(2)
_cell_angle_beta                 97.512(3)
_cell_angle_gamma                103.571(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7839(16)
_cell_length_b                   9.7859(18)
_cell_length_c                   22.642(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1841.5(6)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.249
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4063178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ni1 Ni 0.77660(4) 0.06382(3) 0.728085(15) 0.03807(12) Uani 1 1 d . . .
P4 P 0.61103(9) -0.10957(7) 0.75433(3) 0.03743(18) Uani 1 1 d . . .
N1 N 0.9238(3) 0.2115(2) 0.70215(9) 0.0360(5) Uani 1 1 d . . .
O1 O 0.8427(2) 0.15518(18) 0.81149(8) 0.0414(5) Uani 1 1 d . . .
C1 C 0.7187(4) -0.0505(3) 0.64957(12) 0.0465(7) Uani 1 1 d . . .
C2 C 0.8053(4) -0.1488(3) 0.63406(15) 0.0633(9) Uani 1 1 d . . .
H2 H 0.8872 -0.1572 0.6626 0.076 Uiso 1 1 calc R . .
C3 C 0.7718(6) -0.2338(4) 0.57726(19) 0.0921(14) Uani 1 1 d . . .
H3 H 0.8306 -0.2992 0.5678 0.110 Uiso 1 1 calc R . .
C4 C 0.6535(7) -0.2223(5) 0.5352(2) 0.1036(17) Uani 1 1 d . . .
H4 H 0.6313 -0.2797 0.4968 0.124 Uiso 1 1 calc R . .
C5 C 0.5666(6) -0.1269(5) 0.54888(18) 0.0925(14) Uani 1 1 d . . .
H5 H 0.4857 -0.1186 0.5198 0.111 Uiso 1 1 calc R . .
C6 C 0.5993(4) -0.0425(3) 0.60605(15) 0.0659(9) Uani 1 1 d . . .
H6 H 0.5386 0.0214 0.6152 0.079 Uiso 1 1 calc R . .
C7 C 0.9742(3) 0.2489(3) 0.83681(11) 0.0349(6) Uani 1 1 d . . .
C8 C 1.0205(3) 0.2852(3) 0.90185(12) 0.0364(6) Uani 1 1 d . . .
C9 C 1.1634(3) 0.3805(3) 0.92547(12) 0.0417(7) Uani 1 1 d . . .
H9 H 1.1940 0.4003 0.9674 0.050 Uiso 1 1 calc R . .
C10 C 1.2681(3) 0.4511(3) 0.89137(12) 0.0423(7) Uani 1 1 d . . .
C11 C 1.2193(3) 0.4232(3) 0.83101(13) 0.0438(7) Uani 1 1 d . . .
H11 H 1.2828 0.4723 0.8072 0.053 Uiso 1 1 calc R . .
C12 C 1.0768(3) 0.3232(3) 0.80249(11) 0.0361(6) Uani 1 1 d . . .
C13 C 1.0378(3) 0.3049(3) 0.73869(12) 0.0410(7) Uani 1 1 d . . .
H13 H 1.1038 0.3693 0.7208 0.049 Uiso 1 1 calc R . .
C14 C 0.9136(3) 0.2261(3) 0.63943(12) 0.0435(7) Uani 1 1 d . . .
C15 C 0.8036(4) 0.2932(3) 0.61580(14) 0.0556(8) Uani 1 1 d . . .
C16 C 0.7942(5) 0.3045(4) 0.55580(16) 0.0728(11) Uani 1 1 d . . .
H16 H 0.7228 0.3508 0.5391 0.087 Uiso 1 1 calc R . .
C17 C 0.8867(6) 0.2496(4) 0.52047(17) 0.0867(14) Uani 1 1 d . . .
H17 H 0.8764 0.2564 0.4797 0.104 Uiso 1 1 calc R . .
C18 C 0.9942(5) 0.1848(4) 0.54415(16) 0.0774(11) Uani 1 1 d . . .
H18 H 1.0563 0.1471 0.5192 0.093 Uiso 1 1 calc R . .
C19 C 1.0136(4) 0.1733(3) 0.60466(14) 0.0570(8) Uani 1 1 d . . .
C20 C 0.7012(5) 0.3525(4) 0.65463(18) 0.0827(11) Uani 1 1 d . . .
H20A H 0.6465 0.2792 0.6738 0.124 Uiso 1 1 calc R . .
H20B H 0.6250 0.3855 0.6300 0.124 Uiso 1 1 calc R . .
H20C H 0.7661 0.4310 0.6851 0.124 Uiso 1 1 calc R . .
C21 C 1.1390(4) 0.1090(4) 0.63070(17) 0.0783(11) Uani 1 1 d . . .
H21A H 1.2276 0.1838 0.6536 0.117 Uiso 1 1 calc R . .
H21B H 1.1736 0.0550 0.5984 0.117 Uiso 1 1 calc R . .
H21C H 1.0965 0.0468 0.6569 0.117 Uiso 1 1 calc R . .
C22 C 0.9114(4) 0.2212(3) 0.94374(12) 0.0437(7) Uani 1 1 d . . .
C23 C 0.9833(4) 0.2753(3) 1.01056(13) 0.0626(9) Uani 1 1 d . . .
H23A H 1.0025 0.3776 1.0198 0.094 Uiso 1 1 calc R . .
H23B H 1.0818 0.2496 1.0190 0.094 Uiso 1 1 calc R . .
H23C H 0.9108 0.2328 1.0350 0.094 Uiso 1 1 calc R . .
C24 C 0.8812(4) 0.0579(3) 0.93148(13) 0.0538(8) Uani 1 1 d . . .
H24A H 0.9807 0.0331 0.9381 0.081 Uiso 1 1 calc R . .
H24B H 0.8294 0.0198 0.8902 0.081 Uiso 1 1 calc R . .
H24C H 0.8146 0.0186 0.9584 0.081 Uiso 1 1 calc R . .
C25 C 0.7552(4) 0.2634(3) 0.93211(13) 0.0560(8) Uani 1 1 d . . .
H25A H 0.6840 0.2204 0.9568 0.084 Uiso 1 1 calc R . .
H25B H 0.7079 0.2308 0.8901 0.084 Uiso 1 1 calc R . .
H25C H 0.7754 0.3657 0.9421 0.084 Uiso 1 1 calc R . .
C26 C 1.4256(4) 0.5493(4) 0.92289(14) 0.0670(9) Uani 1 1 d . . .
H26A H 1.4819 0.5902 0.8935 0.101 Uiso 1 1 calc R . .
H26B H 1.4871 0.4960 0.9435 0.101 Uiso 1 1 calc R . .
H26C H 1.4086 0.6243 0.9518 0.101 Uiso 1 1 calc R . .
C27 C 0.7205(3) -0.2282(3) 0.78338(12) 0.0398(7) Uani 1 1 d . . .
C28 C 0.8835(4) -0.1830(3) 0.79774(13) 0.0516(8) Uani 1 1 d . . .
H28 H 0.9360 -0.0935 0.7915 0.062 Uiso 1 1 calc R . .
C29 C 0.9704(5) -0.2696(4) 0.82145(15) 0.0682(10) Uani 1 1 d . . .
H29 H 1.0807 -0.2386 0.8308 0.082 Uiso 1 1 calc R . .
C30 C 0.8934(5) -0.3998(4) 0.83092(15) 0.0714(11) Uani 1 1 d . . .
H30 H 0.9513 -0.4572 0.8476 0.086 Uiso 1 1 calc R . .
C31 C 0.7346(5) -0.4465(3) 0.81645(16) 0.0704(10) Uani 1 1 d . . .
H31 H 0.6836 -0.5364 0.8227 0.084 Uiso 1 1 calc R . .
C32 C 0.6460(4) -0.3623(3) 0.79243(14) 0.0560(8) Uani 1 1 d . . .
H32 H 0.5360 -0.3960 0.7823 0.067 Uiso 1 1 calc R . .
C33 C 0.5117(3) -0.0462(3) 0.81464(13) 0.0431(7) Uani 1 1 d . . .
C34 C 0.4930(4) -0.1078(3) 0.86442(14) 0.0556(8) Uani 1 1 d . . .
H34 H 0.5388 -0.1825 0.8700 0.067 Uiso 1 1 calc R . .
C35 C 0.4073(4) -0.0608(4) 0.90637(17) 0.0772(11) Uani 1 1 d . . .
H35 H 0.3975 -0.1028 0.9403 0.093 Uiso 1 1 calc R . .
C36 C 0.3379(5) 0.0449(4) 0.8987(2) 0.0847(12) Uani 1 1 d . . .
H36 H 0.2790 0.0751 0.9270 0.102 Uiso 1 1 calc R . .
C37 C 0.3537(4) 0.1077(4) 0.8497(2) 0.0780(11) Uani 1 1 d . . .
H37 H 0.3043 0.1802 0.8442 0.094 Uiso 1 1 calc R . .
C38 C 0.4428(4) 0.0649(3) 0.80782(16) 0.0616(9) Uani 1 1 d . . .
H38 H 0.4563 0.1109 0.7751 0.074 Uiso 1 1 calc R . .
C39 C 0.4421(3) -0.2355(3) 0.70209(13) 0.0443(7) Uani 1 1 d . . .
C40 C 0.2882(4) -0.2305(4) 0.70315(17) 0.0704(10) Uani 1 1 d . . .
H40 H 0.2670 -0.1598 0.7308 0.085 Uiso 1 1 calc R . .
C41 C 0.1644(5) -0.3285(4) 0.6640(2) 0.0907(13) Uani 1 1 d . . .
H41 H 0.0607 -0.3233 0.6656 0.109 Uiso 1 1 calc R . .
C42 C 0.1911(5) -0.4320(4) 0.62314(17) 0.0769(11) Uani 1 1 d . . .
H42 H 0.1067 -0.4975 0.5966 0.092 Uiso 1 1 calc R . .
C43 C 0.3428(5) -0.4391(4) 0.62136(16) 0.0741(10) Uani 1 1 d . . .
H43 H 0.3625 -0.5100 0.5934 0.089 Uiso 1 1 calc R . .
C44 C 0.4674(4) -0.3425(3) 0.66057(15) 0.0627(9) Uani 1 1 d . . .
H44 H 0.5706 -0.3495 0.6590 0.075 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
Ni1 C1 1.887(3) . ?
Ni1 O1 1.9126(18) . ?
Ni1 N1 1.920(2) . ?
Ni1 P4 2.1731(8) . ?
P4 C27 1.815(3) . ?
P4 C33 1.821(3) . ?
P4 C39 1.833(3) . ?
N1 C13 1.283(3) . ?
N1 C14 1.442(3) . ?
O1 C7 1.293(3) . ?
C1 C6 1.367(4) . ?
C1 C2 1.391(4) . ?
C2 C3 1.376(5) . ?
C3 C4 1.352(6) . ?
C4 C5 1.363(6) . ?
C5 C6 1.381(5) . ?
C7 C12 1.412(3) . ?
C7 C8 1.441(4) . ?
C8 C9 1.362(4) . ?
C8 C22 1.533(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.343(4) . ?
C10 C26 1.502(4) . ?
C11 C12 1.401(4) . ?
C12 C13 1.414(4) . ?
C14 C15 1.386(4) . ?
C14 C19 1.388(4) . ?
C15 C16 1.373(4) . ?
C15 C20 1.488(5) . ?
C16 C17 1.354(5) . ?
C17 C18 1.354(5) . ?
C18 C19 1.383(5) . ?
C19 C21 1.492(5) . ?
C22 C23 1.522(4) . ?
C22 C25 1.526(4) . ?
C22 C24 1.531(4) . ?
C27 C28 1.374(4) . ?
C27 C32 1.381(4) . ?
C28 C29 1.387(4) . ?
C29 C30 1.358(5) . ?
C30 C31 1.340(5) . ?
C31 C32 1.380(4) . ?
C33 C34 1.367(4) . ?
C33 C38 1.381(4) . ?
C34 C35 1.378(4) . ?
C35 C36 1.339(5) . ?
C36 C37 1.355(5) . ?
C37 C38 1.384(4) . ?
C39 C40 1.368(4) . ?
C39 C44 1.376(4) . ?
C40 C41 1.374(5) . ?
C41 C42 1.348(5) . ?
C42 C43 1.356(5) . ?
C43 C44 1.373(5) . ?
