#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/20/4062031.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_4062031
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C45 H42 N Ni O0.5 P3'
_chemical_formula_weight         756.42
_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                 103.484(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.374(4)
_cell_length_b                   10.0595(18)
_cell_length_c                   19.352(3)
_cell_measurement_temperature    103(2)
_cell_volume                     3856.8(12)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.303
_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/c'
_cod_original_formula_sum        'C45 H42 N Ni O0.50 P3'
_cod_database_code               4062031
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 0.226741(14) 0.48072(3) 0.122595(15) 0.01479(10) Uani 1 1 d . . .
P1 P 0.19661(3) 0.27637(6) 0.11481(3) 0.01628(14) Uani 1 1 d . . .
P2 P 0.16663(3) 0.51376(6) 0.19869(3) 0.01588(14) Uani 1 1 d . . .
P3 P 0.17402(3) 0.51346(6) 0.01429(3) 0.01576(14) Uani 1 1 d . . .
N1 N 0.37063(10) 0.5572(2) 0.16666(11) 0.0241(5) Uani 1 1 d . . .
C1 C 0.24973(13) 0.1284(2) 0.12593(12) 0.0205(5) Uani 1 1 d . . .
C2 C 0.22340(14) 0.0002(3) 0.11867(14) 0.0252(6) Uani 1 1 d . . .
H2A H 0.1761 -0.0127 0.1111 0.030 Uiso 1 1 calc R . .
C3 C 0.26560(15) -0.1083(3) 0.12236(15) 0.0309(6) Uani 1 1 d . . .
H3A H 0.2473 -0.1956 0.1171 0.037 Uiso 1 1 calc R . .
C4 C 0.33380(16) -0.0901(3) 0.13356(16) 0.0377(7) Uani 1 1 d . . .
H4A H 0.3628 -0.1646 0.1354 0.045 Uiso 1 1 calc R . .
C5 C 0.36034(16) 0.0359(3) 0.1422(2) 0.0483(9) Uani 1 1 d . . .
H5A H 0.4078 0.0481 0.1508 0.058 Uiso 1 1 calc R . .
C6 C 0.31853(14) 0.1450(3) 0.13833(17) 0.0347(7) Uani 1 1 d . . .
H6A H 0.3373 0.2318 0.1443 0.042 Uiso 1 1 calc R . .
C7 C 0.20863(13) 0.4973(2) 0.29317(13) 0.0183(5) Uani 1 1 d . . .
C8 C 0.27629(13) 0.4649(3) 0.31296(13) 0.0230(5) Uani 1 1 d . . .
H8A H 0.3008 0.4503 0.2775 0.028 Uiso 1 1 calc R . .
C9 C 0.30863(14) 0.4536(3) 0.38404(14) 0.0288(6) Uani 1 1 d . . .
H9A H 0.3551 0.4307 0.3971 0.035 Uiso 1 1 calc R . .
C10 C 0.27354(15) 0.4754(3) 0.43614(14) 0.0281(6) Uani 1 1 d . . .
H10A H 0.2958 0.4679 0.4849 0.034 Uiso 1 1 calc R . .
C11 C 0.20625(15) 0.5081(2) 0.41691(14) 0.0255(6) Uani 1 1 d . . .
H11A H 0.1820 0.5238 0.4525 0.031 Uiso 1 1 calc R . .
C12 C 0.17371(13) 0.5183(2) 0.34605(14) 0.0222(5) Uani 1 1 d . . .
H12A H 0.1270 0.5398 0.3333 0.027 Uiso 1 1 calc R . .
C13 C 0.11348(12) 0.6582(2) 0.20411(12) 0.0178(5) Uani 1 1 d . . .
C14 C 0.04398(12) 0.6617(3) 0.17854(13) 0.0224(5) Uani 1 1 d . . .
H14A H 0.0206 0.5835 0.1592 0.027 Uiso 1 1 calc R . .
C15 C 0.00833(13) 0.7786(3) 0.18107(13) 0.0254(6) Uani 1 1 d . . .
H15A H -0.0392 0.7799 0.1633 0.030 Uiso 1 1 calc R . .
C16 C 0.04133(13) 0.8924(3) 0.20910(13) 0.0253(6) Uani 1 1 d . . .
H16A H 0.0166 0.9718 0.2111 0.030 Uiso 1 1 calc R . .
C17 C 0.11072(13) 0.8908(2) 0.23437(13) 0.0232(5) Uani 1 1 d . . .
H17A H 0.1339 0.9692 0.2538 0.028 Uiso 1 1 calc R . .
C18 C 0.14610(12) 0.7749(2) 0.23126(13) 0.0203(5) Uani 1 1 d . . .
H18A H 0.1938 0.7748 0.2480 0.024 Uiso 1 1 calc R . .
C19 C 0.22178(12) 0.5107(2) -0.05501(13) 0.0186(5) Uani 1 1 d . . .
C20 C 0.22765(13) 0.4000(3) -0.09554(13) 0.0238(5) Uani 1 1 d . . .
H20A H 0.2068 0.3189 -0.0874 0.029 Uiso 1 1 calc R . .
C21 C 0.26390(13) 0.4066(3) -0.14805(14) 0.0287(6) Uani 1 1 d . . .
H21A H 0.2678 0.3298 -0.1754 0.034 Uiso 1 1 calc R . .
C22 C 0.29405(14) 0.5232(3) -0.16061(15) 0.0299(6) Uani 1 1 d . . .
H22A H 0.3179 0.5277 -0.1972 0.036 Uiso 1 1 calc R . .
C23 C 0.28953(13) 0.6338(3) -0.11978(15) 0.0306(6) Uani 1 1 d . . .
H23A H 0.3107 0.7145 -0.1281 0.037 Uiso 1 1 calc R . .
C24 C 0.25439(13) 0.6274(3) -0.06707(14) 0.0255(5) Uani 1 1 d . . .
H24A H 0.2524 0.7034 -0.0385 0.031 Uiso 1 1 calc R . .
C25 C 0.11790(11) 0.6527(2) -0.01967(12) 0.0170(5) Uani 1 1 d . . .
C26 C 0.08813(12) 0.6667(2) -0.09176(13) 0.0199(5) Uani 1 1 d . . .
H26A H 0.0968 0.6022 -0.1244 0.024 Uiso 1 1 calc R . .
C27 C 0.04647(12) 0.7720(2) -0.11644(13) 0.0206(5) Uani 1 1 d . . .
H27A H 0.0268 0.7804 -0.1658 0.025 Uiso 1 1 calc R . .
C28 C 0.03320(12) 0.8656(3) -0.06945(13) 0.0242(5) Uani 1 1 d . . .
H28A H 0.0044 0.9388 -0.0863 0.029 Uiso 1 1 calc R . .
C29 C 0.06189(14) 0.8526(3) 0.00209(14) 0.0294(6) Uani 1 1 d . . .
H29A H 0.0527 0.9169 0.0346 0.035 Uiso 1 1 calc R . .
C30 C 0.10399(13) 0.7466(2) 0.02690(13) 0.0224(5) Uani 1 1 d . . .
H30A H 0.1235 0.7384 0.0763 0.027 Uiso 1 1 calc R . .
C31 C 0.43636(12) 0.6016(3) 0.17565(13) 0.0231(5) Uani 1 1 d . . .
C32 C 0.46245(13) 0.6900(3) 0.23039(14) 0.0269(6) Uani 1 1 d . . .
C33 C 0.52682(14) 0.7381(3) 0.23499(16) 0.0374(7) Uani 1 1 d . . .
H33A H 0.5454 0.8012 0.2707 0.045 Uiso 1 1 calc R . .
C34 C 0.56451(14) 0.6957(4) 0.18835(17) 0.0419(8) Uani 1 1 d . . .
H34A H 0.6087 0.7296 0.1922 0.050 Uiso 1 1 calc R . .
C35 C 0.53829(14) 0.6048(3) 0.13658(16) 0.0390(7) Uani 1 1 d . . .
H35A H 0.5651 0.5748 0.1056 0.047 Uiso 1 1 calc R . .
C36 C 0.47375(13) 0.5559(3) 0.12846(14) 0.0284(6) Uani 1 1 d . . .
C37 C 0.44316(17) 0.4595(4) 0.07107(17) 0.0421(7) Uani 1 1 d . . .
H37A H 0.4761 0.4378 0.0431 0.063 Uiso 1 1 calc R . .
H37B H 0.4031 0.4994 0.0400 0.063 Uiso 1 1 calc R . .
H37C H 0.4302 0.3782 0.0925 0.063 Uiso 1 1 calc R . .
C38 C 0.42203(16) 0.7293(3) 0.28254(16) 0.0393(7) Uani 1 1 d . . .
H38A H 0.4488 0.7891 0.3182 0.059 Uiso 1 1 calc R . .
H38B H 0.4100 0.6497 0.3060 0.059 Uiso 1 1 calc R . .
H38C H 0.3808 0.7750 0.2575 0.059 Uiso 1 1 calc R . .
C39 C 0.10572(12) 0.3752(2) 0.18699(13) 0.0199(5) Uani 1 1 d . . .
H39A H 0.0864 0.3680 0.2293 0.024 Uiso 1 1 calc R . .
H39B H 0.0684 0.3918 0.1449 0.024 Uiso 1 1 calc R . .
C40 C 0.14180(12) 0.2466(2) 0.17699(13) 0.0199(5) Uani 1 1 d . . .
H40A H 0.1083 0.1768 0.1578 0.024 Uiso 1 1 calc R . .
H40B H 0.1693 0.2158 0.2233 0.024 Uiso 1 1 calc R . .
C41 C 0.14159(12) 0.2456(2) 0.02530(12) 0.0204(5) Uani 1 1 d . . .
H41A H 0.1680 0.2007 -0.0049 0.025 Uiso 1 1 calc R . .
H41B H 0.1040 0.1861 0.0296 0.025 Uiso 1 1 calc R . .
C42 C 0.11304(12) 0.3753(2) -0.00961(12) 0.0192(5) Uani 1 1 d . . .
H42A H 0.0712 0.3976 0.0055 0.023 Uiso 1 1 calc R . .
H42B H 0.1013 0.3639 -0.0619 0.023 Uiso 1 1 calc R . .
C43 C 0.31349(12) 0.5290(2) 0.14797(12) 0.0186(5) Uani 1 1 d . . .
O1 O 0.4861(4) 0.9866(8) -0.0375(4) 0.0931(14) Uiso 0.50 1 d P . .
C2A C 0.4396(9) 0.8155(18) -0.0015(10) 0.0931(14) Uiso 0.50 1 d P . .
C3A C 0.4657(6) 0.9254(13) 0.0350(6) 0.0931(14) Uiso 0.50 1 d P . .
C4A C 0.5149(6) 1.1281(13) 0.0035(6) 0.0931(14) Uiso 0.50 1 d P . .
C5A C 0.5734(8) 1.2075(18) 0.0103(10) 0.0931(14) Uiso 0.50 1 d P . .
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 C43 1.788(3) . ?
Ni1 P1 2.1406(8) . ?
Ni1 P3 2.1460(7) . ?
Ni1 P2 2.1493(7) . ?
P1 C1 1.824(2) . ?
P1 C40 1.847(2) . ?
P1 C41 1.857(2) . ?
P2 C13 1.830(2) . ?
P2 C7 1.836(2) . ?
P2 C39 1.845(2) . ?
P3 C25 1.830(2) . ?
P3 C19 1.832(2) . ?
P3 C42 1.850(2) . ?
N1 C43 1.171(3) . ?
N1 C31 1.383(3) . ?
C1 C6 1.376(4) . ?
C1 C2 1.391(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.368(4) . ?
C4 C5 1.373(5) . ?
C5 C6 1.380(4) . ?
C7 C8 1.381(4) . ?
C7 C12 1.392(4) . ?
C8 C9 1.384(4) . ?
C9 C10 1.383(4) . ?
C10 C11 1.374(4) . ?
C11 C12 1.381(4) . ?
C13 C14 1.387(3) . ?
C13 C18 1.390(3) . ?
C14 C15 1.389(4) . ?
C15 C16 1.373(4) . ?
C16 C17 1.384(4) . ?
C17 C18 1.379(4) . ?
C19 C20 1.383(4) . ?
C19 C24 1.395(4) . ?
C20 C21 1.390(4) . ?
C21 C22 1.372(4) . ?
C22 C23 1.380(4) . ?
C23 C24 1.378(4) . ?
C25 C30 1.380(3) . ?
C25 C26 1.393(3) . ?
C26 C27 1.371(3) . ?
C27 C28 1.379(4) . ?
C28 C29 1.378(4) . ?
C29 C30 1.382(4) . ?
C31 C32 1.391(4) . ?
C31 C36 1.397(4) . ?
C32 C33 1.381(4) . ?
C32 C38 1.497(4) . ?
C33 C34 1.382(5) . ?
C34 C35 1.369(5) . ?
C35 C36 1.378(4) . ?
C36 C37 1.496(4) . ?
C39 C40 1.522(3) . ?
C41 C42 1.521(3) . ?
O1 C3A 1.315(14) 3_675 ?
O1 C4A 1.331(14) 3_675 ?
O1 O1 1.453(15) 3_675 ?
O1 C4A 1.668(15) . ?
O1 C3A 1.671(15) . ?
C2A C5A 0.36(2) 3_675 ?
C2A C4A 1.094(17) 3_675 ?
C2A C3A 1.352(19) . ?
C3A C4A 1.067(15) 3_675 ?
C3A O1 1.315(14) 3_675 ?
C3A C5A 1.69(2) 3_675 ?
C4A C3A 1.067(15) 3_675 ?
C4A C2A 1.094(17) 3_675 ?
C4A O1 1.331(14) 3_675 ?
C4A C5A 1.41(2) . ?
C5A C2A 0.36(2) 3_675 ?
C5A C3A 1.69(2) 3_675 ?
