#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061442.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_4061442
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050148x
_journal_year                    2005
_chemical_formula_sum            'C52 H84 Ni O0.5 P2 Zr'
_chemical_formula_weight         929.06
_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                 104.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.253(4)
_cell_length_b                   14.993(3)
_cell_length_c                   19.523(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5178.9(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.192
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C52 H84 Ni O0.50 P2 Zr'
_cod_database_code               4061442
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 0.1676(4) 0.1524(4) 0.9447(4) 0.037(2) Uani 1 1 d . A .
C2 C 0.0950(4) 0.1107(4) 0.9425(4) 0.043(2) Uani 1 1 d . A .
H2A H 0.0606 0.1061 0.8961 0.051 Uiso 1 1 calc R . .
H2B H 0.0702 0.1301 0.9785 0.051 Uiso 1 1 calc R . .
C3 C 0.2392(4) 0.1367(5) 0.9672(4) 0.045(2) Uani 1 1 d . A .
C4 C 0.2903(3) 0.0638(3) 1.0026(3) 0.074(3) Uani 1 1 d . A .
H4A H 0.3120 0.0717 1.0528 0.088 Uiso 1 1 calc R . .
H4B H 0.3271 0.0433 0.9778 0.088 Uiso 1 1 calc R . .
C5A C 0.2105(3) -0.1397(3) 0.9141(3) 0.074(4) Uiso 0.70 1 d PR A 1
H5A H 0.2323 -0.1871 0.9427 0.089 Uiso 0.70 1 calc PR B 1
C6A C 0.1319(3) -0.1232(3) 0.8888(3) 0.125(7) Uiso 0.70 1 d PR A 1
H6A H 0.0931 -0.1580 0.8979 0.150 Uiso 0.70 1 calc PR C 1
C7A C 0.1229(3) -0.0444(3) 0.8473(3) 0.089(5) Uiso 0.70 1 d PR A 1
H7A H 0.0771 -0.0184 0.8244 0.107 Uiso 0.70 1 calc PR D 1
C8A C 0.1959(3) -0.0121(3) 0.8470(3) 0.093(5) Uiso 0.70 1 d PR A 1
H8A H 0.2064 0.0387 0.8237 0.112 Uiso 0.70 1 calc PR E 1
C9A C 0.2501(3) -0.0710(3) 0.8883(3) 0.113(6) Uiso 0.70 1 d PR A 1
H9A H 0.3023 -0.0656 0.8968 0.136 Uiso 0.70 1 calc PR F 1
C5B C 0.2370(3) -0.1117(3) 0.8992(3) 0.058(8) Uiso 0.30 1 d PR A 2
H5B H 0.2838 -0.1363 0.9204 0.069 Uiso 0.30 1 calc PR G 2
C6B C 0.1658(3) -0.1436(3) 0.9058(3) 0.079(10) Uiso 0.30 1 d PR A 2
H6B H 0.1578 -0.1928 0.9320 0.095 Uiso 0.30 1 calc PR H 2
C7B C 0.1089(3) -0.0871(3) 0.8652(3) 0.114(14) Uiso 0.30 1 d PR A 2
H7B H 0.0571 -0.0929 0.8602 0.137 Uiso 0.30 1 calc PR I 2
C8B C 0.1450(3) -0.0203(3) 0.8337(3) 0.060(9) Uiso 0.30 1 d PR A 2
H8B H 0.1210 0.0254 0.8044 0.072 Uiso 0.30 1 calc PR J 2
C9B C 0.2241(3) -0.0355(3) 0.8547(3) 0.26(4) Uiso 0.30 1 d PR A 2
H9B H 0.2611 -0.0015 0.8416 0.309 Uiso 0.30 1 calc PR K 2
C10 C 0.1900(7) 0.0219(7) 1.1026(6) 0.079(3) Uani 1 1 d . A .
H10 H 0.2089 0.0770 1.1204 0.095 Uiso 1 1 calc R . .
C11 C 0.2320(5) -0.0530(7) 1.0995(5) 0.066(3) Uani 1 1 d . A .
H11 H 0.2841 -0.0583 1.1155 0.079 Uiso 1 1 calc R . .
C12 C 0.1831(7) -0.1187(6) 1.0684(6) 0.089(4) Uani 1 1 d . A .
H12 H 0.1963 -0.1766 1.0595 0.106 Uiso 1 1 calc R . .
C13 C 0.1103(7) -0.0841(11) 1.0525(7) 0.108(5) Uani 1 1 d . A .
H13 H 0.0659 -0.1134 1.0304 0.130 Uiso 1 1 calc R . .
C14 C 0.1177(8) 0.0023(10) 1.0762(7) 0.104(5) Uani 1 1 d . . .
H14 H 0.0777 0.0416 1.0740 0.124 Uiso 1 1 calc R . .
C15 C 0.1531(4) 0.4483(4) 0.8289(4) 0.0350(19) Uani 1 1 d . . .
H15 H 0.2042 0.4476 0.8213 0.042 Uiso 1 1 calc R . .
C16 C 0.1049(4) 0.4953(5) 0.7628(4) 0.039(2) Uani 1 1 d . . .
H16A H 0.1020 0.4580 0.7216 0.047 Uiso 1 1 calc R . .
H16B H 0.0541 0.5043 0.7683 0.047 Uiso 1 1 calc R . .
C17 C 0.1401(5) 0.5849(5) 0.7524(5) 0.052(2) Uani 1 1 d . . .
H17A H 0.1888 0.5747 0.7423 0.063 Uiso 1 1 calc R . .
H17B H 0.1080 0.6146 0.7118 0.063 Uiso 1 1 calc R . .
C18 C 0.1504(5) 0.6449(5) 0.8156(5) 0.052(2) Uani 1 1 d . . .
H18A H 0.1013 0.6619 0.8222 0.062 Uiso 1 1 calc R . .
H18B H 0.1765 0.6988 0.8075 0.062 Uiso 1 1 calc R . .
C19 C 0.1954(5) 0.5989(5) 0.8815(5) 0.058(3) Uani 1 1 d . . .
H19A H 0.1974 0.6367 0.9223 0.070 Uiso 1 1 calc R . .
H19B H 0.2468 0.5891 0.8776 0.070 Uiso 1 1 calc R . .
C20 C 0.1593(4) 0.5095(5) 0.8919(4) 0.049(2) Uani 1 1 d . . .
H20A H 0.1894 0.4806 0.9339 0.059 Uiso 1 1 calc R . .
H20B H 0.1093 0.5199 0.8990 0.059 Uiso 1 1 calc R . .
C21 C 0.1077(4) 0.2816(4) 0.7580(4) 0.0323(19) Uani 1 1 d . . .
H21 H 0.0681 0.3193 0.7291 0.039 Uiso 1 1 calc R . .
C22 C 0.0767(4) 0.1864(5) 0.7566(4) 0.040(2) Uani 1 1 d . . .
H22A H 0.1133 0.1498 0.7891 0.048 Uiso 1 1 calc R . .
H22B H 0.0307 0.1874 0.7729 0.048 Uiso 1 1 calc R . .
C23 C 0.0602(5) 0.1444(5) 0.6845(5) 0.054(3) Uani 1 1 d . . .
H23A H 0.0189 0.1761 0.6533 0.065 Uiso 1 1 calc R . .
H23B H 0.0444 0.0831 0.6878 0.065 Uiso 1 1 calc R . .
C24 C 0.1282(5) 0.1462(5) 0.6536(5) 0.052(2) Uani 1 1 d . . .
H24A H 0.1147 0.1217 0.6062 0.063 Uiso 1 1 calc R . .
H24B H 0.1680 0.1095 0.6821 0.063 Uiso 1 1 calc R . .
C25 C 0.1567(4) 0.2407(5) 0.6514(5) 0.048(2) Uani 1 1 d . . .
H25A H 0.1185 0.2763 0.6197 0.058 Uiso 1 1 calc R . .
H25B H 0.2018 0.2406 0.6335 0.058 Uiso 1 1 calc R . .
C26 C 0.1746(4) 0.2814(5) 0.7246(4) 0.039(2) Uani 1 1 d . . .
H26A H 0.1916 0.3423 0.7219 0.047 Uiso 1 1 calc R . .
H26B H 0.2158 0.2483 0.7548 0.047 Uiso 1 1 calc R . .
C27 C 0.0443(4) 0.3269(4) 0.8753(4) 0.0325(19) Uani 1 1 d . . .
H27 H 0.0310 0.2635 0.8741 0.039 Uiso 1 1 calc R . .
C28 C -0.0244(4) 0.3708(5) 0.8268(4) 0.048(2) Uani 1 1 d . . .
H28A H -0.0301 0.3492 0.7790 0.058 Uiso 1 1 calc R . .
H28B H -0.0167 0.4348 0.8267 0.058 Uiso 1 1 calc R . .
C29 C -0.0963(4) 0.3507(6) 0.8507(6) 0.063(3) Uani 1 1 d . . .
H29A H -0.1068 0.2872 0.8463 0.076 Uiso 1 1 calc R . .
H29B H -0.1385 0.3820 0.8205 0.076 Uiso 1 1 calc R . .
C30 C -0.0877(5) 0.3794(7) 0.9274(6) 0.074(3) Uani 1 1 d . . .
H30A H -0.0819 0.4437 0.9309 0.089 Uiso 1 1 calc R . .
H30B H -0.1330 0.3635 0.9421 0.089 Uiso 1 1 calc R . .
C31 C -0.0198(5) 0.3351(6) 0.9760(5) 0.064(3) Uani 1 1 d . . .
H31A H -0.0282 0.2713 0.9766 0.077 Uiso 1 1 calc R . .
H31B H -0.0137 0.3575 1.0237 0.077 Uiso 1 1 calc R . .
C32 C 0.0523(4) 0.3534(5) 0.9515(5) 0.051(2) Uani 1 1 d . . .
H32A H 0.0642 0.4165 0.9570 0.062 Uiso 1 1 calc R . .
H32B H 0.0939 0.3206 0.9813 0.062 Uiso 1 1 calc R . .
C33 C 0.3672(4) 0.3453(5) 1.0308(4) 0.044(2) Uani 1 1 d . . .
H33 H 0.4180 0.3707 1.0381 0.053 Uiso 1 1 calc R . .
C34 C 0.3138(4) 0.4213(6) 1.0387(5) 0.061(3) Uani 1 1 d . . .
H34A H 0.3132 0.4658 1.0025 0.073 Uiso 1 1 calc R . .
H34B H 0.2629 0.3981 1.0319 0.073 Uiso 1 1 calc R . .
C35 C 0.3380(6) 0.4649(8) 1.1111(6) 0.083(3) Uani 1 1 d . . .
H35A H 0.3870 0.4927 1.1162 0.099 Uiso 1 1 calc R . .
H35B H 0.3021 0.5112 1.1148 0.099 Uiso 1 1 calc R . .
C36 C 0.3424(6) 0.3989(9) 1.1689(6) 0.094(4) Uani 1 1 d . . .
H36A H 0.2920 0.3775 1.1679 0.113 Uiso 1 1 calc R . .
H36B H 0.3625 0.4277 1.2140 0.113 Uiso 1 1 calc R . .
C37 C 0.3925(6) 0.3203(7) 1.1614(5) 0.075(3) Uani 1 1 d . . .
H37A H 0.4445 0.3402 1.1703 0.090 Uiso 1 1 calc R . .
H37B H 0.3896 0.2756 1.1966 0.090 Uiso 1 1 calc R . .
C38 C 0.3693(5) 0.2788(6) 1.0887(5) 0.060(3) Uani 1 1 d . . .
H38A H 0.4046 0.2316 1.0853 0.072 Uiso 1 1 calc R . .
H38B H 0.3197 0.2521 1.0823 0.072 Uiso 1 1 calc R . .
C39 C 0.3635(4) 0.3930(5) 0.8866(4) 0.038(2) Uani 1 1 d . . .
H39 H 0.3184 0.4309 0.8777 0.046 Uiso 1 1 calc R . .
C40 C 0.4294(4) 0.4580(5) 0.9175(5) 0.051(2) Uani 1 1 d . . .
H40A H 0.4256 0.4788 0.9635 0.061 Uiso 1 1 calc R . .
H40B H 0.4773 0.4271 0.9234 0.061 Uiso 1 1 calc R . .
C41 C 0.4269(5) 0.5371(6) 0.8684(6) 0.061(3) Uani 1 1 d . . .
H41A H 0.3805 0.5700 0.8652 0.073 Uiso 1 1 calc R . .
H41B H 0.4689 0.5766 0.8881 0.073 Uiso 1 1 calc R . .
C42 C 0.4310(5) 0.5090(6) 0.7959(6) 0.068(3) Uani 1 1 d . . .
H42A H 0.4797 0.4814 0.7984 0.082 Uiso 1 1 calc R . .
H42B H 0.4267 0.5611 0.7658 0.082 Uiso 1 1 calc R . .
C43 C 0.3679(5) 0.4428(6) 0.7636(5) 0.062(3) Uani 1 1 d . . .
H43A H 0.3194 0.4728 0.7546 0.075 Uiso 1 1 calc R . .
H43B H 0.3749 0.4212 0.7188 0.075 Uiso 1 1 calc R . .
C44 C 0.3686(4) 0.3640(5) 0.8136(5) 0.051(2) Uani 1 1 d . . .
H44A H 0.3263 0.3250 0.7936 0.061 Uiso 1 1 calc R . .
H44B H 0.4147 0.3302 0.8177 0.061 Uiso 1 1 calc R . .
C45 C 0.4146(4) 0.2133(5) 0.9435(4) 0.043(2) Uani 1 1 d . . .
H45 H 0.4105 0.1746 0.9828 0.052 Uiso 1 1 calc R . .
C46 C 0.3987(5) 0.1516(5) 0.8794(5) 0.056(2) Uani 1 1 d . . .
H46A H 0.4049 0.1844 0.8384 0.067 Uiso 1 1 calc R . .
H46B H 0.3468 0.1310 0.8699 0.067 Uiso 1 1 calc R . .
C47 C 0.4518(6) 0.0712(6) 0.8917(6) 0.079(3) Uani 1 1 d . . .
H47A H 0.4427 0.0356 0.8490 0.095 Uiso 1 1 calc R . .
H47B H 0.4414 0.0344 0.9291 0.095 Uiso 1 1 calc R . .
C48 C 0.5350(6) 0.1012(8) 0.9122(7) 0.100(4) Uani 1 1 d . . .
H48A H 0.5674 0.0491 0.9233 0.120 Uiso 1 1 calc R . .
H48B H 0.5471 0.1314 0.8725 0.120 Uiso 1 1 calc R . .
C49 C 0.5502(5) 0.1623(7) 0.9745(7) 0.088(4) Uani 1 1 d . . .
H49A H 0.6022 0.1825 0.9844 0.106 Uiso 1 1 calc R . .
H49B H 0.5435 0.1298 1.0156 0.106 Uiso 1 1 calc R . .
C50 C 0.4979(4) 0.2425(5) 0.9619(5) 0.061(2) Uiso 1 1 d . . .
H50A H 0.5076 0.2780 0.9235 0.074 Uiso 1 1 calc R . .
H50B H 0.5081 0.2793 1.0041 0.074 Uiso 1 1 calc R . .
P1 P 0.13465(10) 0.32933(11) 0.84821(11) 0.0298(5) Uani 1 1 d . . .
P2 P 0.34039(10) 0.29914(13) 0.93951(11) 0.0363(5) Uani 1 1 d . . .
Ni1 Ni 0.22410(4) 0.24662(6) 0.91670(5) 0.0309(3) Uani 1 1 d . . .
Zr1 Zr 0.17904(4) -0.00394(5) 0.97389(4) 0.0400(3) Uani 1 1 d . . .
O1A O 0.30458(4) -0.24282(5) 0.72830(4) 0.108(10) Uiso 0.25 1 d PR A 1
C51A C 0.35441(4) -0.21737(5) 0.68620(4) 0.074(11) Uiso 0.25 1 d PR A 1
H51A H 0.3307 -0.1726 0.6520 0.088 Uiso 0.25 1 calc PR A 1
H51B H 0.3666 -0.2686 0.6608 0.088 Uiso 0.25 1 calc PR A 1
C52A C 0.42111(4) -0.18240(5) 0.73177(4) 0.082(12) Uiso 0.25 1 d PR A 1
H52A H 0.4288 -0.1212 0.7190 0.099 Uiso 0.25 1 calc PR A 1
H52B H 0.4646 -0.2172 0.7278 0.099 Uiso 0.25 1 calc PR A 1
C53A C 0.41250(4) -0.18623(5) 0.80205(4) 0.088(13) Uiso 0.25 1 d PR A 1
H53A H 0.4520 -0.2229 0.8310 0.106 Uiso 0.25 1 calc PR A 1
H53B H 0.4161 -0.1268 0.8223 0.106 Uiso 0.25 1 calc PR A 1
C54A C 0.34048(4) -0.22358(5) 0.79990(4) 0.088(13) Uiso 0.25 1 d PR A 1
H54A H 0.3462 -0.2778 0.8279 0.105 Uiso 0.25 1 calc PR A 1
H54B H 0.3103 -0.1817 0.8191 0.105 Uiso 0.25 1 calc PR A 1
O1B O 0.40540(4) -0.18538(5) 0.69435(4) 0.101(10) Uiso 0.25 1 d PR A 2
C51B C 0.41756(4) -0.15581(5) 0.76536(4) 0.081(12) Uiso 0.25 1 d PR A 2
H51C H 0.3998 -0.0950 0.7665 0.097 Uiso 0.25 1 calc PR A 2
H51D H 0.4711 -0.1574 0.7884 0.097 Uiso 0.25 1 calc PR A 2
C52B C 0.37706(4) -0.21337(5) 0.80066(4) 0.093(14) Uiso 0.25 1 d PR A 2
H52C H 0.4115 -0.2420 0.8403 0.112 Uiso 0.25 1 calc PR A 2
H52D H 0.3403 -0.1795 0.8184 0.112 Uiso 0.25 1 calc PR A 2
C53B C 0.33988(4) -0.27851(5) 0.75147(4) 0.14(2) Uiso 0.25 1 d PR A 2
H53C H 0.3569 -0.3378 0.7680 0.164 Uiso 0.25 1 calc PR A 2
H53D H 0.2857 -0.2753 0.7461 0.164 Uiso 0.25 1 calc PR A 2
C54B C 0.35739(4) -0.26122(5) 0.68577(4) 0.112(16) Uiso 0.25 1 d PR A 2
H54C H 0.3826 -0.3123 0.6715 0.134 Uiso 0.25 1 calc PR A 2
H54D H 0.3114 -0.2499 0.6496 0.134 Uiso 0.25 1 calc PR A 2
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 C3 1.294(9) . ?
C1 C2 1.455(9) . ?
C1 Ni1 1.908(7) . ?
C1 Zr1 2.409(7) . ?
C2 Zr1 2.285(7) . ?
C3 C4 1.493(8) . ?
C3 Ni1 1.905(7) . ?
C3 Zr1 2.396(7) . ?
C4 Zr1 2.217(5) . ?
C5A C9A 1.4200 . ?
C5A C6A 1.4200 . ?
C5A Zr1 2.483(5) . ?
C6A C7A 1.4200 . ?
C6A Zr1 2.448(5) . ?
C7A C8A 1.4200 . ?
C7A Zr1 2.506(5) . ?
C8A C9A 1.4200 . ?
C8A Zr1 2.574(5) . ?
C9A Zr1 2.560(5) . ?
C5B C6B 1.4200 . ?
C5B C9B 1.4200 . ?
C5B Zr1 2.571(5) . ?
C6B C7B 1.4200 . ?
C6B Zr1 2.460(5) . ?
C7B C8B 1.4200 . ?
C7B Zr1 2.522(5) . ?
C8B C9B 1.4200 . ?
C8B Zr1 2.665(5) . ?
C9B Zr1 2.694(5) . ?
C10 C14 1.326(15) . ?
C10 C11 1.369(13) . ?
C10 Zr1 2.502(10) . ?
C11 C12 1.366(13) . ?
C11 Zr1 2.514(9) . ?
C12 C13 1.388(15) . ?
C12 Zr1 2.511(9) . ?
C13 C14 1.371(17) . ?
C13 Zr1 2.514(11) . ?
C14 Zr1 2.520(11) . ?
C15 C20 1.515(10) . ?
C15 C16 1.541(10) . ?
C15 P1 1.871(7) . ?
C16 C17 1.524(9) . ?
C17 C18 1.500(11) . ?
C18 C19 1.513(11) . ?
C19 C20 1.529(10) . ?
C21 C26 1.520(10) . ?
C21 C22 1.533(9) . ?
C21 P1 1.851(7) . ?
C22 C23 1.503(10) . ?
C23 C24 1.507(11) . ?
C24 C25 1.514(10) . ?
C25 C26 1.515(10) . ?
C27 C32 1.512(11) . ?
C27 C28 1.522(9) . ?
C27 P1 1.853(7) . ?
C28 C29 1.526(10) . ?
C29 C30 1.529(13) . ?
C30 C31 1.516(12) . ?
C31 C32 1.531(11) . ?
C33 C38 1.501(11) . ?
C33 C34 1.532(11) . ?
C33 P2 1.861(8) . ?
C34 C35 1.520(12) . ?
C35 C36 1.488(14) . ?
C36 C37 1.520(14) . ?
C37 C38 1.513(12) . ?
C39 C44 1.514(11) . ?
C39 C40 1.551(9) . ?
C39 P2 1.854(7) . ?
C40 C41 1.518(11) . ?
C41 C42 1.496(12) . ?
C42 C43 1.534(11) . ?
C43 C44 1.532(11) . ?
C45 C46 1.525(11) . ?
C45 C50 1.538(10) . ?
C45 P2 1.857(7) . ?
C46 C47 1.528(10) . ?
C47 C48 1.540(14) . ?
C48 C49 1.493(15) . ?
C49 C50 1.517(11) . ?
P1 Ni1 2.218(2) . ?
P2 Ni1 2.204(2) . ?
O1A C51A 1.4198 . ?
O1A C54A 1.4199 . ?
C51A C52A 1.4199 . ?
C52A C53A 1.4201 . ?
C53A C54A 1.4200 . ?
O1B C54B 1.4200 . ?
O1B C51B 1.4200 . ?
C51B C52B 1.4200 . ?
C52B C53B 1.4200 . ?
C53B C54B 1.4200 . ?
