#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/20/4062033.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_4062033
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C46 H45 I N Ni O0.5 P3'
_chemical_formula_weight         898.35
_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                110.027(2)
_cell_angle_beta                 97.123(2)
_cell_angle_gamma                100.128(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9143(16)
_cell_length_b                   13.252(2)
_cell_length_c                   15.764(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2066.6(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.444
_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_original_formula_sum        'C46 H45 I N Ni O0.50 P3'
_cod_database_code               4062033
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
I1 I 0.59270(2) 0.699529(17) 0.445712(15) 0.02358(8) Uani 1 1 d . . .
Ni1 Ni 0.80166(4) 0.78617(3) 0.68101(3) 0.01795(10) Uani 1 1 d . . .
P1 P 0.64551(8) 0.84774(6) 0.73838(5) 0.01697(16) Uani 1 1 d . . .
P2 P 0.93003(8) 0.68949(7) 0.61546(6) 0.02262(19) Uani 1 1 d . . .
P3 P 0.69822(8) 0.62529(7) 0.67744(6) 0.01807(17) Uani 1 1 d . . .
N1 N 0.9791(3) 0.9873(2) 0.75996(19) 0.0218(6) Uani 1 1 d . . .
C1 C 0.5037(3) 0.7337(3) 0.6845(2) 0.0204(6) Uani 1 1 d . . .
H1A H 0.4332 0.7515 0.7164 0.025 Uiso 1 1 calc R . .
H1B H 0.4771 0.7236 0.6192 0.025 Uiso 1 1 calc R . .
C2 C 0.5328(3) 0.6265(3) 0.6902(2) 0.0228(7) Uani 1 1 d . . .
H2F H 0.4740 0.5617 0.6408 0.027 Uiso 1 1 calc R . .
H2G H 0.5209 0.6224 0.7503 0.027 Uiso 1 1 calc R . .
C3 C 0.7034(3) 0.5237(3) 0.5665(2) 0.0219(7) Uani 1 1 d . . .
H3G H 0.6907 0.4495 0.5699 0.026 Uiso 1 1 calc R . .
H3H H 0.6339 0.5220 0.5189 0.026 Uiso 1 1 calc R . .
C4 C 0.8307(4) 0.5521(3) 0.5395(3) 0.0390(10) Uani 1 1 d . . .
H4G H 0.8149 0.5495 0.4755 0.047 Uiso 1 1 calc R . .
H4H H 0.8781 0.4953 0.5408 0.047 Uiso 1 1 calc R . .
C5 C 0.8970(3) 0.9264(3) 0.6875(2) 0.0191(6) Uani 1 1 d . . .
C6 C 0.8688(3) 0.9614(3) 0.6065(2) 0.0244(7) Uani 1 1 d . . .
H6F H 0.9252 1.0332 0.6188 0.037 Uiso 1 1 calc R . .
H6G H 0.7803 0.9672 0.5974 0.037 Uiso 1 1 calc R . .
H6H H 0.8829 0.9063 0.5508 0.037 Uiso 1 1 calc R . .
C7 C 1.2003(3) 1.0011(3) 0.6729(3) 0.0298(8) Uani 1 1 d . . .
H7A H 1.2770 1.0242 0.6514 0.045 Uiso 1 1 calc R . .
H7B H 1.1321 0.9560 0.6196 0.045 Uiso 1 1 calc R . .
H7C H 1.2180 0.9577 0.7103 0.045 Uiso 1 1 calc R . .
C8 C 0.9012(4) 1.1784(3) 0.8636(3) 0.0317(8) Uani 1 1 d . . .
H8A H 0.8602 1.1003 0.8464 0.048 Uiso 1 1 calc R . .
H8B H 0.8428 1.2146 0.8390 0.048 Uiso 1 1 calc R . .
H8C H 0.9235 1.2143 0.9309 0.048 Uiso 1 1 calc R . .
C1A C 0.66981(19) 0.87165(19) 0.86069(11) 0.0206(6) Uani 1 1 d G . .
C2A C 0.79227(17) 0.91937(19) 0.91357(14) 0.0262(7) Uani 1 1 d G . .
H2A H 0.8607 0.9400 0.8855 0.031 Uiso 1 1 d G . .
C3A C 0.81520(18) 0.9371(2) 1.00717(14) 0.0345(9) Uani 1 1 d G . .
H3A H 0.8994 0.9699 1.0436 0.041 Uiso 1 1 d G . .
C4A C 0.7157(2) 0.9071(2) 1.04792(11) 0.0404(10) Uani 1 1 d G . .
H4A H 0.7315 0.9193 1.1123 0.048 Uiso 1 1 d G . .
C5A C 0.5932(2) 0.8594(2) 0.99506(15) 0.0406(10) Uani 1 1 d G . .
H5A H 0.5247 0.8388 1.0231 0.049 Uiso 1 1 d G . .
C6A C 0.57031(16) 0.8417(2) 0.90144(14) 0.0289(8) Uani 1 1 d G . .
H6A H 0.4860 0.8088 0.8650 0.035 Uiso 1 1 d G . .
C1B C 0.5940(2) 0.96786(14) 0.72964(13) 0.0185(6) Uani 1 1 d G . .
C2B C 0.5826(2) 1.05322(17) 0.80779(11) 0.0250(7) Uani 1 1 d G . .
H2B H 0.5941 1.0461 0.8667 0.030 Uiso 1 1 d G . .
C3B C 0.5543(2) 1.14886(15) 0.80034(12) 0.0282(8) Uani 1 1 d G . .
H3B H 0.5464 1.2076 0.8541 0.034 Uiso 1 1 d G . .
C4B C 0.5375(2) 1.15915(14) 0.71474(15) 0.0259(7) Uani 1 1 d G . .
H4B H 0.5180 1.2250 0.7096 0.031 Uiso 1 1 d G . .
C5B C 0.5490(2) 1.07382(17) 0.63662(12) 0.0263(7) Uani 1 1 d G . .
H5B H 0.5374 1.0809 0.5777 0.032 Uiso 1 1 d G . .
C6B C 0.5772(2) 0.97816(15) 0.64405(11) 0.0234(7) Uani 1 1 d G . .
H6B H 0.5851 0.9194 0.5903 0.028 Uiso 1 1 d G . .
C1C C 1.0412(2) 0.6730(2) 0.70210(16) 0.0282(8) Uani 1 1 d G . .
C2C C 1.1023(2) 0.76727(16) 0.77912(18) 0.0338(9) Uani 1 1 d G . .
H2C H 1.0826 0.8370 0.7856 0.041 Uiso 1 1 d G . .
C3C C 1.1918(2) 0.7601(2) 0.84679(17) 0.0459(11) Uani 1 1 d G . .
H3C H 1.2339 0.8250 0.8998 0.055 Uiso 1 1 d G . .
C4C C 1.2204(3) 0.6587(3) 0.8374(2) 0.0614(15) Uani 1 1 d G . .
H4C H 1.2820 0.6538 0.8840 0.074 Uiso 1 1 d G . .
C5C C 1.1593(3) 0.5645(2) 0.7604(2) 0.0670(17) Uani 1 1 d G . .
H5C H 1.1789 0.4948 0.7539 0.080 Uiso 1 1 d G . .
C6C C 1.0697(3) 0.57167(18) 0.69271(18) 0.0476(12) Uani 1 1 d G . .
H6C H 1.0277 0.5068 0.6397 0.057 Uiso 1 1 d G . .
C1D C 1.02878(18) 0.72213(18) 0.53883(13) 0.0212(7) Uani 1 1 d G . .
C2D C 1.15962(18) 0.73116(18) 0.55441(12) 0.0220(7) Uani 1 1 d G . .
H2D H 1.2007 0.7208 0.6073 0.026 Uiso 1 1 d G . .
C3D C 1.23071(14) 0.75520(19) 0.49313(15) 0.0247(7) Uani 1 1 d G . .
H3D H 1.3207 0.7614 0.5038 0.030 Uiso 1 1 d G . .
C4D C 1.17099(19) 0.77022(19) 0.41631(14) 0.0270(7) Uani 1 1 d G . .
H4D H 1.2199 0.7867 0.3742 0.032 Uiso 1 1 d G . .
C5D C 1.0402(2) 0.7612(2) 0.40074(13) 0.0282(8) Uani 1 1 d G . .
H5D H 0.9991 0.7715 0.3479 0.034 Uiso 1 1 d G . .
C6D C 0.96907(14) 0.73714(19) 0.46201(15) 0.0270(7) Uani 1 1 d G . .
H6D H 0.8790 0.7310 0.4513 0.032 Uiso 1 1 d G . .
C1E C 0.7626(2) 0.57366(17) 0.76198(13) 0.0206(6) Uani 1 1 d G . .
C2E C 0.7352(2) 0.46107(15) 0.74611(14) 0.0326(8) Uani 1 1 d G . .
H2E H 0.6799 0.4093 0.6902 0.039 Uiso 1 1 d G . .
C3E C 0.7883(3) 0.42379(14) 0.81155(18) 0.0449(11) Uani 1 1 d G . .
H3E H 0.7695 0.3463 0.8006 0.054 Uiso 1 1 d G . .
C4E C 0.8688(3) 0.4991(2) 0.89288(16) 0.0413(10) Uani 1 1 d G . .
H4E H 0.9053 0.4734 0.9379 0.050 Uiso 1 1 d G . .
C5E C 0.8961(2) 0.61160(18) 0.90872(13) 0.0368(9) Uani 1 1 d G . .
H5E H 0.9515 0.6634 0.9647 0.044 Uiso 1 1 d G . .
C6E C 0.8430(2) 0.64891(13) 0.84330(15) 0.0278(7) Uani 1 1 d G . .
H6E H 0.8618 0.7264 0.8542 0.033 Uiso 1 1 d G . .
C1F C 1.05229(19) 1.09288(12) 0.76914(15) 0.0202(6) Uani 1 1 d G . .
C2F C 1.1598(2) 1.10205(13) 0.73023(14) 0.0226(7) Uani 1 1 d G . .
C3F C 1.23485(17) 1.20608(17) 0.74654(16) 0.0263(7) Uani 1 1 d G . .
H3F H 1.3088 1.2124 0.7198 0.032 Uiso 1 1 d G . .
C4F C 1.20246(19) 1.30097(13) 0.80176(16) 0.0265(7) Uani 1 1 d G . .
H4F H 1.2541 1.3725 0.8130 0.032 Uiso 1 1 d G . .
C5F C 1.0950(2) 1.29178(13) 0.84065(15) 0.0243(7) Uani 1 1 d G . .
H5F H 1.0727 1.3571 0.8787 0.029 Uiso 1 1 d G . .
C6F C 1.01991(17) 1.18775(16) 0.82434(15) 0.0233(7) Uani 1 1 d G . .
O1H O 1.4458(7) 1.6043(5) 0.9733(5) 0.0721(14) Uiso 0.50 1 d PG . .
C2H C 1.5606(6) 1.5698(7) 0.9633(6) 0.0721(14) Uiso 0.50 1 d PG . .
C3H C 1.5452(8) 1.4608(6) 0.9788(7) 0.0721(14) Uiso 0.50 1 d PG . .
C4H C 1.4613(8) 1.4806(8) 1.0509(7) 0.0721(14) Uiso 0.50 1 d PG . .
C5H C 1.3744(6) 1.5428(7) 1.0159(6) 0.0721(14) Uiso 0.50 1 d PG . .
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 C5 1.926(3) . ?
Ni1 P1 2.1804(9) . ?
Ni1 P2 2.1807(9) . ?
Ni1 P3 2.2088(9) . ?
P1 C1A 1.8204(17) . ?
P1 C1B 1.8204(16) . ?
P1 C1 1.836(3) . ?
P2 C1C 1.809(2) . ?
P2 C1D 1.8234(17) . ?
P2 C4 1.848(4) . ?
P3 C1E 1.8164(18) . ?
P3 C3 1.820(3) . ?
P3 C2 1.844(3) . ?
N1 C5 1.273(4) . ?
N1 C1F 1.434(3) . ?
C1 C2 1.539(4) . ?
C3 C4 1.524(5) . ?
C5 C6 1.517(5) . ?
C7 C2F 1.510(4) . ?
C8 C6F 1.507(4) . ?
C1A C6A 1.3950 . ?
C1A C2A 1.3952 . ?
C2A C3A 1.3948 . ?
C3A C4A 1.3954 . ?
C4A C5A 1.3946 . ?
C5A C6A 1.3951 . ?
C1B C6B 1.3951 . ?
C1B C2B 1.3953 . ?
C2B C3B 1.3950 . ?
C3B C4B 1.3952 . ?
C4B C5B 1.3948 . ?
C5B C6B 1.3951 . ?
C1C C2C 1.3950 . ?
C1C C6C 1.3950 . ?
C2C C3C 1.3948 . ?
C3C C4C 1.3954 . ?
C4C C5C 1.3948 . ?
C5C C6C 1.3950 . ?
C1D C6D 1.3950 . ?
C1D C2D 1.3952 . ?
C2D C3D 1.3953 . ?
C3D C4D 1.3949 . ?
C4D C5D 1.3948 . ?
C5D C6D 1.3950 . ?
C1E C6E 1.3950 . ?
C1E C2E 1.3953 . ?
C2E C3E 1.3950 . ?
C3E C4E 1.3952 . ?
C4E C5E 1.3948 . ?
C5E C6E 1.3949 . ?
C1F C6F 1.3949 . ?
C1F C2F 1.3952 . ?
C2F C3F 1.3950 . ?
C3F C4F 1.3953 . ?
C4F C5F 1.3947 . ?
C5F C6F 1.3950 . ?
O1H C3H 1.335(11) 2_887 ?
O1H C2H 1.4155 . ?
O1H C5H 1.4157 . ?
O1H C4H 1.624(12) 2_887 ?
C2H C4H 0.618(16) 2_887 ?
C2H C3H 1.5299 . ?
C2H C3H 1.638(12) 2_887 ?
C2H C5H 1.868(14) 2_887 ?
C3H C5H 0.883(15) 2_887 ?
C3H C4H 1.043(15) 2_887 ?
C3H O1H 1.335(11) 2_887 ?
C3H C4H 1.5285 . ?
C3H C3H 1.595(12) 2_887 ?
C3H C2H 1.638(18) 2_887 ?
C4H C2H 0.618(18) 2_887 ?
C4H C3H 1.043(11) 2_887 ?
C4H C5H 1.5305 . ?
C4H O1H 1.624(12) 2_887 ?
C5H C3H 0.883(12) 2_887 ?
C5H C2H 1.868(14) 2_887 ?
