#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:27:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178511 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061457.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_4061457
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0501780
_journal_year                    2005
_chemical_formula_sum            'C43 H61 Cl K N3 Ni O5'
_chemical_formula_weight         833.21
_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                 115.991(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.067(6)
_cell_length_b                   11.926(4)
_cell_length_c                   19.209(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4338(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.276
_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_database_code               4061457
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 0.23069(4) 0.22915(6) 0.20127(4) 0.0248(2) Uani 1 1 d . . .
K1 K 0.22528(7) -0.24170(10) 0.10318(7) 0.0338(4) Uani 1 1 d . . .
Cl1 Cl 0.26010(8) 0.18972(12) 0.32174(8) 0.0380(4) Uani 1 1 d . . .
N11 N 0.2264(2) 0.0784(4) 0.1668(3) 0.0258(11) Uani 1 1 d . . .
O11 O 0.1996(2) -0.0254(3) 0.0547(2) 0.0375(10) Uani 1 1 d . . .
C11 C 0.2475(3) -0.0216(4) 0.2122(3) 0.0258(14) Uani 1 1 d . . .
C12 C 0.3176(3) -0.0583(5) 0.2383(3) 0.0333(15) Uani 1 1 d . . .
C13 C 0.3358(3) -0.1610(5) 0.2760(3) 0.0387(16) Uani 1 1 d . . .
H13 H 0.3817 -0.1875 0.2930 0.046 Uiso 1 1 calc R . .
C14 C 0.2870(4) -0.2247(5) 0.2888(3) 0.0419(16) Uani 1 1 d . . .
H14 H 0.2995 -0.2947 0.3122 0.050 Uiso 1 1 calc R . .
C15 C 0.2197(3) -0.1836(5) 0.2666(3) 0.0356(15) Uani 1 1 d . . .
H15 H 0.1874 -0.2255 0.2768 0.043 Uiso 1 1 calc R . .
C16 C 0.1992(3) -0.0809(5) 0.2294(3) 0.0316(15) Uani 1 1 d . . .
N21 N 0.2303(2) 0.3891(4) 0.2090(3) 0.0277(11) Uani 1 1 d . . .
O21 O 0.2064(2) 0.5489(3) 0.1324(2) 0.0344(10) Uani 1 1 d . . .
C21 C 0.2476(3) 0.4497(4) 0.2796(3) 0.0264(14) Uani 1 1 d . . .
C22 C 0.3187(3) 0.4620(5) 0.3318(3) 0.0314(15) Uani 1 1 d . . .
C23 C 0.3341(3) 0.5114(5) 0.4024(4) 0.0392(16) Uani 1 1 d . . .
H23 H 0.3811 0.5202 0.4381 0.047 Uiso 1 1 calc R . .
C24 C 0.2811(4) 0.5483(5) 0.4209(4) 0.0394(16) Uani 1 1 d . . .
H24 H 0.2926 0.5793 0.4694 0.047 Uiso 1 1 calc R . .
C25 C 0.2121(3) 0.5393(5) 0.3683(4) 0.0368(15) Uani 1 1 d . . .
H25 H 0.1771 0.5674 0.3807 0.044 Uiso 1 1 calc R . .
C26 C 0.1926(3) 0.4885(5) 0.2959(3) 0.0290(14) Uani 1 1 d . . .
C31 C 0.3716(3) 0.0119(5) 0.2261(4) 0.0454(17) Uani 1 1 d . . .
H31 H 0.3483 0.0812 0.1998 0.055 Uiso 1 1 calc R . .
C32 C 0.4327(4) 0.0445(7) 0.3033(5) 0.087(3) Uani 1 1 d . . .
H32A H 0.4146 0.0831 0.3346 0.130 Uiso 1 1 calc R . .
H32B H 0.4647 0.0927 0.2940 0.130 Uiso 1 1 calc R . .
H32C H 0.4572 -0.0219 0.3297 0.130 Uiso 1 1 calc R . .
C33 C 0.3988(4) -0.0492(7) 0.1732(5) 0.075(2) Uani 1 1 d . . .
H33A H 0.4255 -0.1141 0.1996 0.113 Uiso 1 1 calc R . .
H33B H 0.4284 0.0005 0.1611 0.113 Uiso 1 1 calc R . .
H33C H 0.3594 -0.0720 0.1262 0.113 Uiso 1 1 calc R . .
C34 C 0.1260(3) -0.0359(5) 0.2076(4) 0.0434(17) Uani 1 1 d . . .
H34 H 0.1260 0.0428 0.1928 0.052 Uiso 1 1 calc R . .
C35 C 0.1088(4) -0.0368(7) 0.2772(5) 0.075(2) Uani 1 1 d . . .
H35A H 0.1063 -0.1129 0.2922 0.112 Uiso 1 1 calc R . .
H35B H 0.0642 -0.0006 0.2634 0.112 Uiso 1 1 calc R . .
H35C H 0.1451 0.0024 0.3196 0.112 Uiso 1 1 calc R . .
C36 C 0.0702(4) -0.0939(6) 0.1395(4) 0.064(2) Uani 1 1 d . . .
H36A H 0.0801 -0.0859 0.0956 0.095 Uiso 1 1 calc R . .
H36B H 0.0251 -0.0610 0.1280 0.095 Uiso 1 1 calc R . .
H36C H 0.0694 -0.1720 0.1512 0.095 Uiso 1 1 calc R . .
C41 C 0.3760(3) 0.4247(5) 0.3086(4) 0.0398(16) Uani 1 1 d . . .
H41 H 0.3562 0.3626 0.2720 0.048 Uiso 1 1 calc R . .
C42 C 0.4428(4) 0.3806(7) 0.3752(5) 0.074(2) Uani 1 1 d . . .
H42A H 0.4664 0.4409 0.4101 0.111 Uiso 1 1 calc R . .
H42B H 0.4735 0.3498 0.3552 0.111 Uiso 1 1 calc R . .
H42C H 0.4306 0.3234 0.4024 0.111 Uiso 1 1 calc R . .
C43 C 0.3927(3) 0.5185(6) 0.2651(4) 0.061(2) Uani 1 1 d . . .
H43A H 0.3503 0.5400 0.2208 0.091 Uiso 1 1 calc R . .
H43B H 0.4269 0.4924 0.2484 0.091 Uiso 1 1 calc R . .
H43C H 0.4114 0.5819 0.2988 0.091 Uiso 1 1 calc R . .
C44 C 0.1165(3) 0.4727(5) 0.2400(3) 0.0313(14) Uani 1 1 d . . .
H44 H 0.1161 0.4468 0.1914 0.038 Uiso 1 1 calc R . .
C45 C 0.0736(4) 0.5810(6) 0.2212(5) 0.072(2) Uani 1 1 d . . .
H45A H 0.0711 0.6082 0.2670 0.108 Uiso 1 1 calc R . .
H45B H 0.0267 0.5667 0.1818 0.108 Uiso 1 1 calc R . .
H45C H 0.0959 0.6363 0.2030 0.108 Uiso 1 1 calc R . .
C46 C 0.0822(3) 0.3812(6) 0.2662(4) 0.062(2) Uani 1 1 d . . .
H46A H 0.1074 0.3122 0.2717 0.092 Uiso 1 1 calc R . .
H46B H 0.0341 0.3718 0.2285 0.092 Uiso 1 1 calc R . .
H46C H 0.0833 0.4015 0.3151 0.092 Uiso 1 1 calc R . .
N51 N 0.2037(2) 0.2607(4) 0.0995(2) 0.0276(11) Uani 1 1 d . . .
C52 C 0.1943(3) 0.1740(5) 0.0501(3) 0.0299(14) Uani 1 1 d . . .
C53 C 0.1782(3) 0.1951(5) -0.0268(3) 0.0403(16) Uani 1 1 d . . .
H53 H 0.1722 0.1365 -0.0610 0.048 Uiso 1 1 calc R . .
C54 C 0.1711(3) 0.3063(5) -0.0516(4) 0.0439(17) Uani 1 1 d . . .
H54 H 0.1609 0.3220 -0.1029 0.053 Uiso 1 1 calc R . .
C55 C 0.1790(3) 0.3943(5) -0.0003(3) 0.0378(16) Uani 1 1 d . . .
H55 H 0.1724 0.4683 -0.0173 0.045 Uiso 1 1 calc R . .
C56 C 0.1971(3) 0.3683(5) 0.0767(3) 0.0267(14) Uani 1 1 d . . .
C57 C 0.2060(3) 0.0642(5) 0.0900(3) 0.0292(14) Uani 1 1 d . . .
C58 C 0.2117(3) 0.4468(5) 0.1423(3) 0.0254(13) Uani 1 1 d . . .
O61 O 0.0970(2) 0.7765(4) 0.4836(3) 0.0598(13) Uani 1 1 d . . .
C62 C 0.0501(4) 0.6947(6) 0.4318(4) 0.067(2) Uani 1 1 d . . .
H62A H 0.0680 0.6197 0.4488 0.080 Uiso 1 1 calc R . .
H62B H 0.0458 0.7057 0.3799 0.080 Uiso 1 1 calc R . .
C63 C -0.0195(4) 0.7097(6) 0.4326(5) 0.067(2) Uani 1 1 d . . .
H63A H -0.0288 0.6491 0.4606 0.080 Uiso 1 1 calc R . .
H63B H -0.0572 0.7121 0.3803 0.080 Uiso 1 1 calc R . .
C64 C -0.0133(3) 0.8207(6) 0.4735(4) 0.062(2) Uani 1 1 d . . .
H64A H -0.0529 0.8692 0.4435 0.074 Uiso 1 1 calc R . .
H64B H -0.0114 0.8094 0.5243 0.074 Uiso 1 1 calc R . .
C65 C 0.0538(3) 0.8692(6) 0.4796(4) 0.059(2) Uani 1 1 d . . .
H65A H 0.0453 0.9151 0.4347 0.071 Uiso 1 1 calc R . .
H65B H 0.0759 0.9151 0.5258 0.071 Uiso 1 1 calc R . .
O71 O 0.3138(2) -0.1986(4) 0.5431(3) 0.0521(12) Uani 1 1 d . . .
C72 C 0.2761(4) -0.1543(6) 0.4676(5) 0.069(2) Uani 1 1 d . . .
H72A H 0.2293 -0.1300 0.4594 0.083 Uiso 1 1 calc R . .
H72B H 0.2712 -0.2102 0.4289 0.083 Uiso 1 1 calc R . .
C73 C 0.3186(5) -0.0574(7) 0.4630(5) 0.077(3) Uani 1 1 d . . .
H73A H 0.3101 -0.0427 0.4100 0.093 Uiso 1 1 calc R . .
H73B H 0.3084 0.0098 0.4847 0.093 Uiso 1 1 calc R . .
C74 C 0.3917(4) -0.0962(9) 0.5101(6) 0.099(3) Uani 1 1 d . . .
H74A H 0.4226 -0.0336 0.5357 0.119 Uiso 1 1 calc R . .
H74B H 0.4099 -0.1350 0.4782 0.119 Uiso 1 1 calc R . .
C75 C 0.3857(4) -0.1754(9) 0.5689(6) 0.102(3) Uani 1 1 d . . .
H75A H 0.4117 -0.2441 0.5723 0.122 Uiso 1 1 calc R . .
H75B H 0.4048 -0.1406 0.6196 0.122 Uiso 1 1 calc R . .
C81 C 0.4784(4) 0.2486(8) 0.5635(4) 0.0339(19) Uiso 1 1 d . . .
C82 C 0.3847(4) 0.2583(7) 0.5327(5) 0.080(3) Uiso 1 1 d . . .
C83 C 0.4720(4) 0.2982(7) 0.5708(4) 0.047(2) Uiso 1 1 d . . .
C84 C 0.3646(7) 0.2330(12) 0.6023(8) 0.018(4) Uiso 0.50 1 d P . .
C85 C 0.4694(7) 0.2001(12) 0.5451(8) 0.034(4) Uiso 0.50 1 d P . .
O80 O 0.3701(2) 0.1998(4) 0.6115(3) 0.0278(15) Uiso 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
Ni1 N51 1.819(4) . ?
Ni1 N11 1.904(4) . ?
Ni1 N21 1.914(4) . ?
Ni1 Cl1 2.1688(17) . ?
K1 O21 2.628(4) 1_545 ?
K1 O71 2.683(4) 4 ?
K1 O61 2.703(5) 4_565 ?
K1 O11 2.716(4) . ?
K1 C14 3.222(6) . ?
K1 C13 3.255(6) . ?
K1 C11 3.261(5) . ?
K1 C15 3.267(6) . ?
K1 C12 3.298(6) . ?
K1 C16 3.321(6) . ?
K1 C72 3.450(8) 4 ?
N11 C57 1.354(7) . ?
N11 C11 1.428(7) . ?
O11 C57 1.241(6) . ?
C11 C16 1.393(7) . ?
C11 C12 1.406(7) . ?
C12 C13 1.388(8) . ?
C12 C31 1.511(8) . ?
C13 C14 1.384(8) . ?
C14 C15 1.378(8) . ?
C15 C16 1.388(8) . ?
C16 C34 1.508(8) . ?
N21 C58 1.352(7) . ?
N21 C21 1.434(7) . ?
O21 C58 1.230(6) . ?
O21 K1 2.628(4) 1_565 ?
C21 C22 1.398(7) . ?
C21 C26 1.406(7) . ?
C22 C23 1.379(8) . ?
C22 C41 1.525(8) . ?
C23 C24 1.384(8) . ?
C24 C25 1.364(8) . ?
C25 C26 1.404(8) . ?
C26 C44 1.499(8) . ?
C31 C32 1.527(10) . ?
C31 C33 1.550(9) . ?
C34 C36 1.491(9) . ?
C34 C35 1.530(9) . ?
C41 C42 1.522(9) . ?
C41 C43 1.527(8) . ?
C44 C46 1.512(8) . ?
C44 C45 1.528(8) . ?
N51 C56 1.344(7) . ?
N51 C52 1.358(7) . ?
C52 C53 1.386(8) . ?
C52 C57 1.483(8) . ?
C53 C54 1.395(8) . ?
C54 C55 1.399(8) . ?
C55 C56 1.392(8) . ?
C56 C58 1.490(8) . ?
O61 C65 1.414(7) . ?
O61 C62 1.434(8) . ?
O61 K1 2.703(5) 4_566 ?
C62 C63 1.485(10) . ?
C63 C64 1.515(10) . ?
C64 C65 1.483(9) . ?
O71 C75 1.400(8) . ?
O71 C72 1.416(8) . ?
O71 K1 2.683(4) 4_556 ?
C72 C73 1.490(10) . ?
C72 K1 3.450(8) 4_556 ?
C73 C74 1.477(10) . ?
C74 C75 1.520(11) . ?
C81 C83 0.636(10) . ?
C81 C85 0.661(13) . ?
C81 C82 1.799(11) . ?
C82 C84 1.598(15) . ?
C82 C83 1.722(11) . ?
C82 O80 1.811(10) . ?
C82 C85 1.831(15) . ?
C83 C85 1.262(17) . ?
