#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:27:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178511 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061443.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_4061443
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050148x
_journal_year                    2005
_chemical_formula_sum            'C54 H52 Ni O P2 Zr'
_chemical_formula_weight         928.83
_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                 94.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.976(3)
_cell_length_b                   12.365(2)
_cell_length_c                   21.226(4)
_cell_measurement_temperature    200(2)
_cell_volume                     4441.1(14)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.389
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061443
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
C1 C 0.3089(2) -0.1930(2) 0.34982(13) 0.0281(7) Uani 1 1 d . A .
H1A H 0.2693(19) -0.235(2) 0.3257(14) 0.038(9) Uiso 1 1 d . . .
H1B H 0.365(2) -0.216(2) 0.3396(13) 0.035(9) Uiso 1 1 d . . .
C2 C 0.29573(17) -0.0770(2) 0.34938(12) 0.0215(6) Uani 1 1 d . A .
C3 C 0.29990(17) 0.0073(2) 0.38649(12) 0.0203(6) Uani 1 1 d . A .
C4 C 0.3195(2) 0.0399(2) 0.45161(14) 0.0269(7) Uani 1 1 d . A .
H4A H 0.373(2) 0.057(2) 0.4635(14) 0.042(10) Uiso 1 1 d . . .
H4B H 0.279(2) 0.094(3) 0.4710(16) 0.065(12) Uiso 1 1 d . . .
C5A C 0.1539(3) -0.1335(6) 0.4296(3) 0.0302(16) Uiso 0.50 1 d PG A 1
H5A H 0.1342 -0.0979 0.3920 0.036 Uiso 0.50 1 calc PR A 1
C6A C 0.1692(4) -0.0849(4) 0.4896(3) 0.0376(18) Uiso 0.50 1 d PG A 1
H6A H 0.1617 -0.0109 0.4994 0.045 Uiso 0.50 1 calc PR A 1
C7A C 0.1979(3) -0.1659(6) 0.5326(2) 0.0309(15) Uiso 0.50 1 d PG A 1
H7A H 0.2129 -0.1557 0.5763 0.037 Uiso 0.50 1 calc PR A 1
C8A C 0.2002(3) -0.2645(4) 0.4991(4) 0.0319(15) Uiso 0.50 1 d PG A 1
H8A H 0.2171 -0.3323 0.5164 0.038 Uiso 0.50 1 calc PR A 1
C9A C 0.1730(4) -0.2445(5) 0.4355(3) 0.0400(17) Uiso 0.50 1 d PG A 1
H9A H 0.1684 -0.2966 0.4025 0.048 Uiso 0.50 1 calc PR A 1
C5B C 0.1574(3) -0.1820(6) 0.4270(2) 0.0324(16) Uiso 0.50 1 d PG A 2
H5B H 0.1391 -0.1870 0.3836 0.039 Uiso 0.50 1 calc PR A 2
C6B C 0.1601(3) -0.0884(5) 0.4636(3) 0.0325(17) Uiso 0.50 1 d PG A 2
H6B H 0.1440 -0.0182 0.4496 0.039 Uiso 0.50 1 calc PR A 2
C7B C 0.1906(3) -0.1156(5) 0.5245(3) 0.0376(18) Uiso 0.50 1 d PG A 2
H7B H 0.1989 -0.0673 0.5592 0.045 Uiso 0.50 1 calc PR A 2
C8B C 0.2067(3) -0.2261(6) 0.5255(3) 0.0276(14) Uiso 0.50 1 d PG A 2
H8B H 0.2279 -0.2664 0.5610 0.033 Uiso 0.50 1 calc PR A 2
C9B C 0.1862(3) -0.2672(4) 0.4652(4) 0.0398(17) Uiso 0.50 1 d PG A 2
H9B H 0.1910 -0.3404 0.4525 0.048 Uiso 0.50 1 calc PR A 2
C10 C 0.42556(19) -0.2648(2) 0.45558(15) 0.0327(8) Uani 1 1 d . . .
H10 H 0.4320 -0.3094 0.4199 0.039 Uiso 1 1 calc R . .
C11 C 0.3877(2) -0.2943(3) 0.50799(17) 0.0397(9) Uani 1 1 d . . .
H11 H 0.3634 -0.3621 0.5146 0.048 Uiso 1 1 calc R . .
C12 C 0.3918(2) -0.2056(3) 0.55011(15) 0.0382(9) Uani 1 1 d . A .
H12 H 0.3704 -0.2026 0.5901 0.046 Uiso 1 1 calc R . .
C13 C 0.43281(19) -0.1232(2) 0.52217(14) 0.0328(8) Uani 1 1 d . . .
H13 H 0.4450 -0.0544 0.5402 0.039 Uiso 1 1 calc R . .
C14 C 0.45288(17) -0.1591(3) 0.46326(14) 0.0304(7) Uani 1 1 d . . .
H14 H 0.4802 -0.1187 0.4338 0.036 Uiso 1 1 calc R . .
C15 C 0.13228(17) 0.2084(2) 0.38744(13) 0.0207(6) Uani 1 1 d . . .
C16 C 0.15164(19) 0.2493(2) 0.44740(13) 0.0284(7) Uani 1 1 d . . .
H16 H 0.2014 0.2831 0.4568 0.034 Uiso 1 1 calc R . .
C17 C 0.0986(2) 0.2411(3) 0.49407(15) 0.0368(8) Uani 1 1 d . . .
H17 H 0.1124 0.2694 0.5351 0.044 Uiso 1 1 calc R . .
C18 C 0.0263(2) 0.1921(3) 0.48088(17) 0.0420(9) Uani 1 1 d . . .
H18 H -0.0097 0.1866 0.5128 0.050 Uiso 1 1 calc R . .
C19 C 0.0062(2) 0.1512(3) 0.42131(17) 0.0412(9) Uani 1 1 d . . .
H19 H -0.0439 0.1183 0.4118 0.049 Uiso 1 1 calc R . .
C20 C 0.05939(19) 0.1585(2) 0.37554(15) 0.0334(8) Uani 1 1 d . . .
H20 H 0.0457 0.1285 0.3349 0.040 Uiso 1 1 calc R . .
C21 C 0.27909(17) 0.3026(2) 0.35568(12) 0.0209(6) Uani 1 1 d . . .
C22 C 0.35492(18) 0.2670(2) 0.37281(13) 0.0254(7) Uani 1 1 d . . .
H22 H 0.3674 0.1926 0.3685 0.030 Uiso 1 1 calc R . .
C23 C 0.41277(19) 0.3383(2) 0.39618(14) 0.0322(7) Uani 1 1 d . . .
H23 H 0.4643 0.3123 0.4087 0.039 Uiso 1 1 calc R . .
C24 C 0.3961(2) 0.4465(2) 0.40139(14) 0.0343(8) Uani 1 1 d . . .
H24 H 0.4360 0.4952 0.4177 0.041 Uiso 1 1 calc R . .
C25 C 0.3210(2) 0.4841(2) 0.38276(15) 0.0347(8) Uani 1 1 d . . .
H25 H 0.3097 0.5592 0.3855 0.042 Uiso 1 1 calc R . .
C26 C 0.26267(19) 0.4135(2) 0.36032(13) 0.0272(7) Uani 1 1 d . . .
H26 H 0.2112 0.4398 0.3479 0.033 Uiso 1 1 calc R . .
C27 C 0.15368(17) 0.2873(2) 0.26165(13) 0.0217(6) Uani 1 1 d . . .
C28 C 0.19056(19) 0.2881(2) 0.20500(13) 0.0257(7) Uani 1 1 d . . .
H28 H 0.2394 0.2514 0.2027 0.031 Uiso 1 1 calc R . .
C29 C 0.1570(2) 0.3413(2) 0.15241(14) 0.0347(8) Uani 1 1 d . . .
H29 H 0.1832 0.3422 0.1145 0.042 Uiso 1 1 calc R . .
C30 C 0.0853(2) 0.3931(2) 0.15476(15) 0.0400(9) Uani 1 1 d . . .
H30 H 0.0613 0.4278 0.1182 0.048 Uiso 1 1 calc R . .
C31 C 0.0486(2) 0.3945(2) 0.21046(15) 0.0353(8) Uani 1 1 d . . .
H31 H -0.0003 0.4310 0.2123 0.042 Uiso 1 1 calc R . .
C32 C 0.08293(18) 0.3427(2) 0.26387(13) 0.0272(7) Uani 1 1 d . . .
H32 H 0.0577 0.3452 0.3022 0.033 Uiso 1 1 calc R . .
C33 C 0.10625(17) -0.0043(2) 0.17020(12) 0.0200(6) Uani 1 1 d . . .
C34 C 0.05849(17) 0.0813(2) 0.18445(14) 0.0248(7) Uani 1 1 d . . .
H34 H 0.0726 0.1248 0.2205 0.030 Uiso 1 1 calc R . .
C35 C -0.0102(2) 0.1045(3) 0.14646(15) 0.0373(8) Uani 1 1 d . . .
H35 H -0.0418 0.1648 0.1561 0.045 Uiso 1 1 calc R . .
C36 C -0.0323(2) 0.0412(3) 0.09538(15) 0.0386(8) Uani 1 1 d . . .
H36 H -0.0790 0.0575 0.0694 0.046 Uiso 1 1 calc R . .
C37 C 0.01341(19) -0.0465(3) 0.08185(14) 0.0346(8) Uani 1 1 d . . .
H37 H -0.0022 -0.0914 0.0467 0.042 Uiso 1 1 calc R . .
C38 C 0.08160(18) -0.0696(2) 0.11902(13) 0.0262(7) Uani 1 1 d . . .
H38 H 0.1122 -0.1310 0.1096 0.031 Uiso 1 1 calc R . .
C39 C 0.27090(18) 0.0245(2) 0.15934(13) 0.0224(6) Uani 1 1 d . . .
C40 C 0.25116(19) 0.0449(3) 0.09563(13) 0.0320(7) Uani 1 1 d . . .
H40 H 0.1983 0.0339 0.0786 0.038 Uiso 1 1 calc R . .
C41 C 0.3071(2) 0.0809(3) 0.05664(15) 0.0400(9) Uani 1 1 d . . .
H41 H 0.2924 0.0938 0.0132 0.048 Uiso 1 1 calc R . .
C42 C 0.3838(2) 0.0981(3) 0.08023(15) 0.0402(9) Uani 1 1 d . . .
H42 H 0.4221 0.1230 0.0534 0.048 Uiso 1 1 calc R . .
C43 C 0.4043(2) 0.0790(3) 0.14295(16) 0.0497(10) Uani 1 1 d . . .
H43 H 0.4573 0.0900 0.1596 0.060 Uiso 1 1 calc R . .
C44 C 0.3481(2) 0.0437(3) 0.18224(14) 0.0391(8) Uani 1 1 d . . .
H44 H 0.3631 0.0325 0.2258 0.047 Uiso 1 1 calc R . .
C45 C 0.21146(17) -0.1709(2) 0.20999(12) 0.0207(6) Uani 1 1 d . . .
C46 C 0.28076(19) -0.2212(2) 0.19541(13) 0.0272(7) Uani 1 1 d . . .
H46 H 0.3230 -0.1790 0.1819 0.033 Uiso 1 1 calc R . .
C47 C 0.2890(2) -0.3333(2) 0.20039(14) 0.0367(8) Uani 1 1 d . . .
H47 H 0.3370 -0.3668 0.1908 0.044 Uiso 1 1 calc R . .
C48 C 0.2283(2) -0.3949(2) 0.21904(15) 0.0400(9) Uani 1 1 d . . .
H48 H 0.2341 -0.4712 0.2221 0.048 Uiso 1 1 calc R . .
C49 C 0.1589(2) -0.3473(3) 0.23339(15) 0.0403(9) Uani 1 1 d . . .
H49 H 0.1166 -0.3904 0.2461 0.048 Uiso 1 1 calc R . .
C50 C 0.15095(19) -0.2358(2) 0.22919(14) 0.0310(7) Uani 1 1 d . . .
H50 H 0.1031 -0.2031 0.2397 0.037 Uiso 1 1 calc R . .
C51 C 0.5065(2) -0.0149(4) 0.30366(18) 0.0613(12) Uani 1 1 d . . .
H51A H 0.5143 0.0484 0.2763 0.074 Uiso 1 1 calc R . .
H51B H 0.4540 -0.0091 0.3205 0.074 Uiso 1 1 calc R . .
C52 C 0.5126(3) -0.1186(4) 0.2670(2) 0.0905(18) Uani 1 1 d . . .
H52A H 0.4779 -0.1754 0.2824 0.109 Uiso 1 1 calc R . .
H52B H 0.4991 -0.1071 0.2212 0.109 Uiso 1 1 calc R . .
C53 C 0.5977(3) -0.1470(4) 0.2803(2) 0.0852(15) Uani 1 1 d . . .
H53A H 0.6056 -0.2262 0.2782 0.102 Uiso 1 1 calc R . .
H53B H 0.6305 -0.1115 0.2498 0.102 Uiso 1 1 calc R . .
C54 C 0.6177(3) -0.1067(3) 0.34434(19) 0.0610(11) Uani 1 1 d . . .
H54A H 0.6105 -0.1643 0.3757 0.073 Uiso 1 1 calc R . .
H54B H 0.6734 -0.0823 0.3491 0.073 Uiso 1 1 calc R . .
O1 O 0.56663(17) -0.0197(2) 0.35342(12) 0.0618(8) Uani 1 1 d . . .
P1 P 0.20234(4) 0.20575(6) 0.32598(3) 0.01810(16) Uani 1 1 d . A .
P2 P 0.20200(4) -0.02366(6) 0.21581(3) 0.01801(16) Uani 1 1 d . A .
Zr1 Zr 0.302838(16) -0.14637(2) 0.455112(12) 0.01808(7) Uani 1 1 d . . .
Ni1 Ni 0.23658(2) 0.04007(3) 0.309727(15) 0.01704(9) 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 C2 1.452(4) . ?
C1 Zr1 2.318(3) . ?
C2 C3 1.305(4) . ?
C2 Ni1 1.917(3) . ?
C2 Zr1 2.397(3) . ?
C3 C4 1.452(4) . ?
C3 Ni1 1.922(3) . ?
C3 Zr1 2.392(3) . ?
C4 Zr1 2.323(3) . ?
C5A C9A 1.413(4) . ?
C5A C6A 1.413(4) . ?
C5A Zr1 2.548(6) . ?
C6A C7A 1.413(4) . ?
C6A Zr1 2.554(5) . ?
C7A C8A 1.413(4) . ?
C7A Zr1 2.532(5) . ?
C8A C9A 1.413(4) . ?
C8A Zr1 2.511(5) . ?
C9A Zr1 2.521(5) . ?
C5B C9B 1.394(4) . ?
C5B C6B 1.394(4) . ?
C5B Zr1 2.532(6) . ?
C6B C7B 1.394(4) . ?
C6B Zr1 2.547(5) . ?
C7B C8B 1.394(4) . ?
C7B Zr1 2.529(5) . ?
C8B C9B 1.394(4) . ?
C8B Zr1 2.502(5) . ?
C9B Zr1 2.504(5) . ?
C10 C11 1.378(5) . ?
C10 C14 1.392(4) . ?
C10 Zr1 2.546(3) . ?
C11 C12 1.414(5) . ?
C11 Zr1 2.534(3) . ?
C12 C13 1.392(4) . ?
C12 Zr1 2.528(3) . ?
C13 C14 1.394(4) . ?
C13 Zr1 2.544(3) . ?
C14 Zr1 2.544(3) . ?
C15 C16 1.384(4) . ?
C15 C20 1.388(4) . ?
C15 P1 1.835(3) . ?
C16 C17 1.395(4) . ?
C17 C18 1.378(5) . ?
C18 C19 1.379(5) . ?
C19 C20 1.382(4) . ?
C21 C22 1.382(4) . ?
C21 C26 1.404(4) . ?
C21 P1 1.844(3) . ?
C22 C23 1.382(4) . ?
C23 C24 1.374(4) . ?
C24 C25 1.385(5) . ?
C25 C26 1.377(4) . ?
C27 C32 1.387(4) . ?
C27 C28 1.400(4) . ?
C27 P1 1.839(3) . ?
C28 C29 1.379(4) . ?
C29 C30 1.379(5) . ?
C30 C31 1.380(5) . ?
C31 C32 1.388(4) . ?
C33 C34 1.382(4) . ?
C33 C38 1.391(4) . ?
C33 P2 1.839(3) . ?
C34 C35 1.393(4) . ?
C35 C36 1.366(4) . ?
C36 C37 1.377(4) . ?
C37 C38 1.377(4) . ?
C39 C44 1.382(4) . ?
C39 C40 1.390(4) . ?
C39 P2 1.840(3) . ?
C40 C41 1.383(4) . ?
C41 C42 1.373(5) . ?
C42 C43 1.370(5) . ?
C43 C44 1.387(4) . ?
C45 C46 1.388(4) . ?
C45 C50 1.390(4) . ?
C45 P2 1.832(3) . ?
C46 C47 1.396(4) . ?
C47 C48 1.365(5) . ?
C48 C49 1.373(5) . ?
C49 C50 1.388(4) . ?
C51 O1 1.410(4) . ?
C51 C52 1.508(6) . ?
C52 C53 1.492(7) . ?
C53 C54 1.462(6) . ?
C54 O1 1.404(4) . ?
P1 Ni1 2.1646(8) . ?
P2 Ni1 2.1798(9) . ?
