#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062736.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_4062736
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049600n
_journal_year                    2004
_chemical_formula_sum            'C51.5 H35 B F15 Ni O2 P'
_chemical_formula_weight         1071.29
_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                 104.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.457(15)
_cell_length_b                   12.489(12)
_cell_length_c                   23.967(23)
_cell_measurement_temperature    293(2)
_cell_volume                     4770.7(78)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.492
_refine_ls_R_factor_obs          0.0752
_refine_ls_wR_factor_obs         0.1578
_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        'C51.50 H35 B F15 Ni O2 P'
_cod_database_code               4062736
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.21287(7) 0.02869(9) 0.10183(5) 0.0572(4) Uani 1 d . .
P1 P 0.29415(15) -0.0983(2) 0.09275(10) 0.0542(7) Uani 1 d . .
B1 B 0.3019(6) 0.2660(9) -0.0205(4) 0.052(3) Uani 1 d . .
O1 O 0.2434(3) 0.1065(4) 0.0423(2) 0.053(2) Uani 1 d . .
O2 O 0.2932(3) 0.1444(4) -0.0315(2) 0.049(2) Uani 1 d . .
C11 C 0.3395(6) 0.3058(7) -0.0732(4) 0.058(3) Uani 1 d . .
F12 F 0.4402(4) 0.4231(4) -0.0172(3) 0.091(2) Uani 1 d . .
C12 C 0.4030(7) 0.3776(9) -0.0678(5) 0.071(3) Uani 1 d . .
F13 F 0.5003(4) 0.4760(6) -0.1044(3) 0.126(3) Uani 1 d . .
C13 C 0.4354(8) 0.4079(10) -0.1137(7) 0.089(4) Uani 1 d . .
F14 F 0.4332(4) 0.3918(7) -0.2106(3) 0.146(3) Uani 1 d . .
C14 C 0.4045(9) 0.3667(12) -0.1650(6) 0.098(4) Uani 1 d . .
F15 F 0.3031(4) 0.2576(6) -0.2260(3) 0.121(2) Uani 1 d . .
C15 C 0.3375(8) 0.2976(10) -0.1733(5) 0.083(3) Uani 1 d . .
F16 F 0.2413(4) 0.2041(4) -0.1398(2) 0.081(2) Uani 1 d . .
C16 C 0.3076(7) 0.2709(8) -0.1278(4) 0.063(3) Uani 1 d . .
C21 C 0.3637(6) 0.2772(6) 0.0442(4) 0.045(2) Uani 1 d . .
F22 F 0.4765(3) 0.2088(4) 0.0119(2) 0.077(2) Uani 1 d . .
C22 C 0.4464(7) 0.2453(7) 0.0561(5) 0.056(3) Uani 1 d . .
F23 F 0.5825(4) 0.2241(5) 0.1143(3) 0.096(2) Uani 1 d . .
C23 C 0.5025(7) 0.2508(8) 0.1075(5) 0.066(3) Uani 1 d . .
F24 F 0.5312(4) 0.2890(5) 0.2069(3) 0.102(2) Uani 1 d . .
C24 C 0.4764(8) 0.2843(9) 0.1539(5) 0.075(3) Uani 1 d . .
F25 F 0.3697(4) 0.3439(5) 0.1921(2) 0.089(2) Uani 1 d . .
C25 C 0.3959(8) 0.3135(7) 0.1462(5) 0.062(3) Uani 1 d . .
F26 F 0.2627(3) 0.3378(4) 0.0901(2) 0.0669(15) Uani 1 d . .
C26 C 0.3414(6) 0.3090(7) 0.0924(5) 0.055(3) Uani 1 d . .
C31 C 0.2103(6) 0.3206(8) -0.0306(3) 0.049(2) Uani 1 d . .
F32 F 0.1262(3) 0.1706(4) -0.0660(2) 0.070(2) Uani 1 d . .
C32 C 0.1345(7) 0.2745(9) -0.0530(4) 0.056(2) Uani 1 d . .
F33 F -0.0123(3) 0.2781(4) -0.0857(3) 0.090(2) Uani 1 d . .
C33 C 0.0602(7) 0.3290(9) -0.0642(4) 0.064(3) Uani 1 d . .
F34 F -0.0139(4) 0.4894(4) -0.0645(3) 0.096(2) Uani 1 d . .
C34 C 0.0604(7) 0.4363(9) -0.0529(4) 0.070(3) Uani 1 d . .
F35 F 0.1341(3) 0.5901(5) -0.0206(3) 0.098(2) Uani 1 d . .
C35 C 0.1323(7) 0.4855(8) -0.0316(4) 0.065(3) Uani 1 d . .
F36 F 0.2774(3) 0.4832(4) -0.0004(2) 0.077(2) Uani 1 d . .
C36 C 0.2059(7) 0.4286(9) -0.0213(4) 0.062(3) Uani 1 d . .
C41 C 0.4026(5) -0.0632(7) 0.1143(4) 0.050(2) Uani 1 d . .
C42 C 0.4578(6) -0.0852(7) 0.0813(4) 0.061(3) Uani 1 d . .
H42 H 0.4385(6) -0.1186(7) 0.0458(4) 0.073 Uiso 1 calc R .
C43 C 0.5410(7) -0.0589(8) 0.0999(5) 0.077(3) Uani 1 d . .
H43 H 0.5767(7) -0.0718(8) 0.0761(5) 0.093 Uiso 1 calc R .
C44 C 0.5724(6) -0.0141(8) 0.1529(5) 0.078(3) Uani 1 d . .
H44 H 0.6291(6) 0.0019(8) 0.1659(5) 0.094 Uiso 1 calc R .
C45 C 0.5183(8) 0.0062(10) 0.1858(5) 0.102(4) Uani 1 d . .
H45 H 0.5386(8) 0.0353(10) 0.2223(5) 0.123 Uiso 1 calc R .
C46 C 0.4345(7) -0.0149(9) 0.1667(4) 0.089(4) Uani 1 d . .
H46 H 0.3985(7) 0.0037(9) 0.1895(4) 0.107 Uiso 1 calc R .
C51 C 0.2873(6) -0.2294(7) 0.1208(4) 0.054(2) Uani 1 d . .
C52 C 0.2095(7) -0.2727(8) 0.1144(4) 0.073(3) Uani 1 d . .
H52 H 0.1617(7) -0.2346(8) 0.0961(4) 0.088 Uiso 1 calc R .
C53 C 0.2032(7) -0.3719(10) 0.1351(5) 0.084(3) Uani 1 d . .
H53 H 0.1502(7) -0.4014(10) 0.1314(5) 0.101 Uiso 1 calc R .
C54 C 0.2714(9) -0.4297(8) 0.1612(5) 0.083(3) Uani 1 d . .
H54 H 0.2648(9) -0.4979(8) 0.1749(5) 0.099 Uiso 1 calc R .
C55 C 0.3490(8) -0.3890(10) 0.1674(5) 0.091(4) Uani 1 d . .
H55 H 0.3963(8) -0.4288(10) 0.1847(5) 0.110 Uiso 1 calc R .
C56 C 0.3567(7) -0.2866(9) 0.1473(4) 0.073(3) Uani 1 d . .
H56 H 0.4097(7) -0.2566(9) 0.1519(4) 0.088 Uiso 1 calc R .
C61 C 0.2733(5) -0.1182(7) 0.0163(4) 0.048(2) Uani 1 d . .
C62 C 0.2597(5) -0.0331(7) -0.0216(4) 0.042(2) Uani 1 d . .
C63 C 0.2449(5) -0.0474(7) -0.0803(4) 0.056(2) Uani 1 d . .
H63 H 0.2392(5) 0.0118(7) -0.1045(4) 0.067 Uiso 1 calc R .
C64 C 0.2387(6) -0.1482(9) -0.1030(4) 0.067(3) Uani 1 d . .
H64 H 0.2268(6) -0.1580(9) -0.1426(4) 0.081 Uiso 1 calc R .
C65 C 0.2504(6) -0.2358(9) -0.0662(5) 0.080(3) Uani 1 d . .
H65 H 0.2464(6) -0.3047(9) -0.0813(5) 0.096 Uiso 1 calc R .
C66 C 0.2681(5) -0.2209(8) -0.0068(4) 0.061(3) Uani 1 d . .
H66 H 0.2765(5) -0.2800(8) 0.0176(4) 0.073 Uiso 1 calc R .
C67 C 0.2651(5) 0.0807(7) -0.0002(4) 0.046(2) Uani 1 d . .
C71 C 0.1146(8) 0.0543(11) 0.1337(5) 0.079(3) Uani 1 d . .
C72 C 0.0328(9) 0.0190(11) 0.0981(6) 0.098(4) Uani 1 d . .
H72 H 0.0153(9) -0.0513(11) 0.1005(6) 0.118 Uiso 1 calc R .
C73 C -0.0166(9) 0.0880(15) 0.0621(7) 0.117(5) Uani 1 d . .
H73 H -0.0690(9) 0.0654(15) 0.0409(7) 0.141 Uiso 1 calc R .
C74 C 0.0085(10) 0.1912(14) 0.0559(6) 0.117(5) Uani 1 d . .
H74 H -0.0269(10) 0.2383(14) 0.0311(6) 0.141 Uiso 1 calc R .
C75 C 0.0851(9) 0.2233(10) 0.0861(5) 0.087(4) Uani 1 d . .
H75 H 0.1022(9) 0.2920(10) 0.0795(5) 0.104 Uiso 1 calc R .
C76 C 0.1407(7) 0.1602(9) 0.1271(5) 0.084(4) Uani 1 d . .
C77 C 0.1697(8) -0.0194(11) 0.1644(5) 0.093(4) Uani 1 d . .
C81 C 0.2201(10) 0.0004(13) 0.2201(8) 0.166(7) Uani 1 d D .
H81 H 0.2553(10) 0.0632(13) 0.2186(8) 0.199 Uiso 1 calc R .
C82 C 0.2775(11) -0.0921(13) 0.2534(7) 0.208(8) Uani 1 d D .
H82A H 0.2717(11) -0.1569(13) 0.2304(7) 0.249 Uiso 1 calc R .
H82B H 0.3360(11) -0.0708(13) 0.2640(7) 0.249 Uiso 1 calc R .
C83 C 0.2433(15) -0.1079(18) 0.3065(8) 0.318(17) Uani 1 d D .
H83A H 0.2924(15) -0.1168(18) 0.3383(8) 0.382 Uiso 1 calc R .
H83B H 0.2155(15) -0.1769(18) 0.3011(8) 0.382 Uiso 1 calc R .
C84 C 0.1852(18) -0.0345(16) 0.3289(7) 0.289(13) Uani 1 d D .
H84A H 0.1364(18) -0.0697(16) 0.3362(7) 0.346 Uiso 1 calc R .
H84B H 0.2132(18) 0.0103(16) 0.3611(7) 0.346 Uiso 1 calc R .
C85 C 0.1701(12) 0.0193(14) 0.2706(8) 0.205(8) Uani 1 d D .
H85A H 0.1746(12) 0.0955(14) 0.2787(8) 0.246 Uiso 1 calc R .
H85B H 0.1115(12) 0.0062(14) 0.2521(8) 0.246 Uiso 1 calc R .
C91 C -0.0150(37) 0.2294(44) -0.2722(23) 0.266(26) Uiso 0.50 d PD .
C92 C -0.0356(32) 0.3489(36) -0.2521(22) 0.282(24) Uiso 0.50 d PD .
H92A H 0.0211(32) 0.3752(36) -0.2475(22) 0.338 Uiso 0.50 calc PR .
H92B H -0.0363(32) 0.3269(36) -0.2134(22) 0.338 Uiso 0.50 calc PR .
C93 C -0.0764(34) 0.4712(34) -0.2462(22) 0.349(27) Uiso 0.50 d PD .
H93A H -0.1238(34) 0.4650(34) -0.2794(22) 0.419 Uiso 0.50 calc PR .
H93B H -0.1002(34) 0.4540(34) -0.2141(22) 0.419 Uiso 0.50 calc PR .
C94 C -0.0804(22) 0.5965(31) -0.2401(16) 0.215(14) Uiso 0.50 d PD .
H94A H -0.1392(22) 0.6114(31) -0.2569(16) 0.258 Uiso 0.50 calc PR .
H94B H -0.0732(22) 0.6055(31) -0.1989(16) 0.258 Uiso 0.50 calc PR .
C95 C -0.0378(25) 0.6963(30) -0.2560(15) 0.201(14) Uiso 0.50 d PD .
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 O1 1.895(6) . ?
Ni1 C77 1.908(11) . ?
Ni1 C71 1.980(10) . ?
Ni1 P1 2.121(3) . ?
Ni1 C76 2.199(10) . ?
P1 C51 1.784(9) . ?
P1 C41 1.784(9) . ?
P1 C61 1.795(9) . ?
B1 O2 1.542(11) . ?
B1 C11 1.617(12) . ?
B1 C31 1.617(13) . ?
B1 C21 1.634(13) . ?
O1 C67 1.203(9) . ?
O2 C67 1.259(8) . ?
C11 C12 1.359(12) . ?
C11 C16 1.354(12) . ?
F12 C12 1.340(10) . ?
C12 C13 1.389(14) . ?
F13 C13 1.340(12) . ?
C13 C14 1.313(15) . ?
F14 C14 1.331(11) . ?
C14 C15 1.37(2) . ?
F15 C15 1.345(11) . ?
C15 C16 1.346(12) . ?
F16 C16 1.347(10) . ?
C21 C26 1.356(11) . ?
C21 C22 1.377(11) . ?
F22 C22 1.355(9) . ?
C22 C23 1.345(12) . ?
F23 C23 1.329(10) . ?
C23 C24 1.353(13) . ?
F24 C24 1.364(11) . ?
C24 C25 1.342(13) . ?
F25 C25 1.332(9) . ?
C25 C26 1.376(12) . ?
F26 C26 1.331(10) . ?
C31 C32 1.357(11) . ?
C31 C36 1.372(12) . ?
F32 C32 1.334(10) . ?
C32 C33 1.366(12) . ?
F33 C33 1.335(10) . ?
C33 C34 1.367(13) . ?
F34 C34 1.357(11) . ?
C34 C35 1.318(12) . ?
F35 C35 1.332(10) . ?
C35 C36 1.373(12) . ?
F36 C36 1.343(10) . ?
C41 C42 1.373(10) . ?
C41 C46 1.374(12) . ?
C42 C43 1.370(11) . ?
C42 H42 0.93 . ?
C43 C44 1.366(12) . ?
C43 H43 0.93 . ?
C44 C45 1.352(12) . ?
C44 H44 0.93 . ?
C45 C46 1.366(13) . ?
C45 H45 0.93 . ?
C46 H46 0.93 . ?
C51 C56 1.363(11) . ?
C51 C52 1.362(11) . ?
C52 C53 1.348(12) . ?
C52 H52 0.93 . ?
C53 C54 1.350(13) . ?
C53 H53 0.93 . ?
C54 C55 1.348(13) . ?
C54 H54 0.93 . ?
C55 C56 1.383(13) . ?
C55 H55 0.93 . ?
C56 H56 0.93 . ?
C61 C62 1.379(10) . ?
C61 C66 1.390(11) . ?
C62 C63 1.380(10) . ?
C62 C67 1.506(11) . ?
C63 C64 1.364(11) . ?
C63 H63 0.93 . ?
C64 C65 1.388(12) . ?
C64 H64 0.93 . ?
C65 C66 1.394(12) . ?
C65 H65 0.93 . ?
C66 H66 0.93 . ?
C71 C77 1.371(14) . ?
C71 C76 1.413(14) . ?
C71 C72 1.47(2) . ?
C72 C73 1.34(2) . ?
C72 H72 0.93 . ?
C73 C74 1.37(2) . ?
C73 H73 0.93 . ?
C74 C75 1.349(15) . ?
C74 H74 0.93 . ?
C75 C76 1.405(14) . ?
C75 H75 0.93 . ?
C77 C81 1.41(2) . ?
C81 C82 1.577(14) . ?
C81 C85 1.642(13) . ?
C81 H81 0.98 . ?
C82 C83 1.53(2) . ?
C82 H82A 0.97 . ?
C82 H82B 0.97 . ?
C83 C84 1.52(2) . ?
C83 H83A 0.97 . ?
C83 H83B 0.97 . ?
C84 C85 1.51(2) . ?
C84 H84A 0.97 . ?
C84 H84B 0.97 . ?
C85 H85A 0.97 . ?
C85 H85B 0.97 . ?
C91 C95 1.04(6) 2_544 ?
C91 C92 1.63(3) . ?
C92 C93 1.69(3) . ?
C92 H92A 0.97 . ?
C92 H92B 0.97 . ?
C93 C94 1.57(2) . ?
C93 H93A 0.97 . ?
C93 H93B 0.97 . ?
C94 C95 1.52(2) . ?
C94 H94A 0.97 . ?
C94 H94B 0.97 . ?
C95 C91 1.04(6) 2_554 ?
