#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:38:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178526 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063167.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_4063167
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C34 H50 B2 K2 N8 O2'
_chemical_formula_weight         702.64
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.552(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.652(3)
_cell_length_b                   18.294(2)
_cell_length_c                   11.9262(17)
_cell_measurement_temperature    173(2)
_cell_volume                     3692.4(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.264
_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      'C 2/c'
_cod_database_code               4063167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
K1 K 0.16414(4) 0.21568(4) 0.48301(6) 0.03316(17) Uani 1 1 d . . .
B1 B 0.09575(18) 0.30566(16) 0.1548(3) 0.0236(7) Uani 1 1 d . . .
C1 C 0.03925(16) 0.33708(15) 0.0048(3) 0.0282(6) Uani 1 1 d . . .
C2 C -0.02481(18) 0.38934(19) -0.0023(3) 0.0415(8) Uani 1 1 d . . .
H2A H 0.0007 0.4313 0.0551 0.062 Uiso 1 1 calc R . .
H2B H -0.0573 0.3633 0.0255 0.062 Uiso 1 1 calc R . .
H2C H -0.0583 0.4065 -0.0920 0.062 Uiso 1 1 calc R . .
C3 C -0.00697(18) 0.27410(19) -0.0882(3) 0.0404(8) Uani 1 1 d . . .
H3A H 0.0302 0.2385 -0.0887 0.061 Uiso 1 1 calc R . .
H3B H -0.0407 0.2934 -0.1763 0.061 Uiso 1 1 calc R . .
H3C H -0.0398 0.2502 -0.0590 0.061 Uiso 1 1 calc R . .
C4 C 0.08368(18) 0.37951(17) -0.0527(3) 0.0361(7) Uani 1 1 d . . .
H4A H 0.1137 0.4199 0.0055 0.054 Uiso 1 1 calc R . .
H4B H 0.0452 0.3990 -0.1387 0.054 Uiso 1 1 calc R . .
H4C H 0.1200 0.3463 -0.0610 0.054 Uiso 1 1 calc R . .
N11 N 0.16303(13) 0.25313(12) 0.1650(2) 0.0257(5) Uani 1 1 d . . .
N12 N 0.21289(13) 0.21841(15) 0.2805(2) 0.0324(5) Uani 1 1 d . . .
C13 C 0.25963(17) 0.17608(16) 0.2573(3) 0.0346(7) Uani 1 1 d . . .
H13 H 0.3003 0.1459 0.3208 0.042 Uiso 1 1 calc R . .
C14 C 0.24147(19) 0.18157(17) 0.1289(3) 0.0370(7) Uani 1 1 d . . .
H14 H 0.2658 0.1570 0.0881 0.044 Uiso 1 1 calc R . .
C15 C 0.18051(17) 0.23041(16) 0.0748(3) 0.0330(7) Uani 1 1 d . . .
H15 H 0.1542 0.2461 -0.0134 0.040 Uiso 1 1 calc R . .
N21 N 0.13964(13) 0.36913(12) 0.2568(2) 0.0264(5) Uani 1 1 d . . .
N22 N 0.17698(14) 0.35535(13) 0.3878(2) 0.0315(6) Uani 1 1 d . . .
C23 C 0.20741(18) 0.41935(17) 0.4465(3) 0.0370(7) Uani 1 1 d . . .
H23 H 0.2367 0.4261 0.5382 0.044 Uiso 1 1 calc R . .
C24 C 0.1908(2) 0.47413(18) 0.3567(3) 0.0467(9) Uani 1 1 d . . .
H24 H 0.2058 0.5241 0.3735 0.056 Uiso 1 1 calc R . .
C25 C 0.14792(19) 0.44069(16) 0.2383(3) 0.0380(7) Uani 1 1 d . . .
H25 H 0.1273 0.4640 0.1562 0.046 Uiso 1 1 calc R . .
C31 C 0.0000 0.2949(2) 0.2500 0.0231(8) Uani 1 2 d S . .
H31 H 0.0000 0.3469 0.2500 0.028 Uiso 1 2 calc SR . .
C32 C 0.04383(15) 0.25984(14) 0.2029(2) 0.0225(6) Uani 1 1 d . . .
C33 C 0.04003(16) 0.18322(15) 0.1992(3) 0.0266(6) Uani 1 1 d . . .
H33 H 0.0650 0.1567 0.1616 0.032 Uiso 1 1 calc R . .
C34 C 0.0000 0.1455(2) 0.2500 0.0274(9) Uani 1 2 d S . .
H34 H 0.0000 0.0936 0.2500 0.033 Uiso 1 2 calc SR . .
O41 O 0.13357(14) 0.12304(13) 0.6256(2) 0.0519(6) Uani 1 1 d . . .
C42 C 0.1626(3) 0.1322(2) 0.7605(4) 0.0679(12) Uani 1 1 d . . .
H42A H 0.2199 0.1432 0.8061 0.082 Uiso 1 1 calc R . .
H42B H 0.1354 0.1738 0.7741 0.082 Uiso 1 1 calc R . .
C43 C 0.1501(6) 0.0699(4) 0.8103(5) 0.205(5) Uani 1 1 d . . .
H43A H 0.1150 0.0802 0.8454 0.246 Uiso 1 1 calc R . .
H43B H 0.2008 0.0507 0.8817 0.246 Uiso 1 1 calc R . .
C44 C 0.1130(5) 0.0162(3) 0.7039(5) 0.172(4) Uani 1 1 d . . .
H44A H 0.1491 -0.0254 0.7202 0.207 Uiso 1 1 calc R . .
H44B H 0.0634 -0.0027 0.6952 0.207 Uiso 1 1 calc R . .
C45 C 0.0974(3) 0.0548(2) 0.5893(4) 0.0819(15) Uani 1 1 d . . .
H45A H 0.1184 0.0270 0.5422 0.098 Uiso 1 1 calc R . .
H45B H 0.0397 0.0607 0.5308 0.098 Uiso 1 1 calc R . .
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
K1 O41 2.676(2) . ?
K1 N22 2.859(2) . ?
K1 N12 2.884(2) 7_556 ?
K1 N22 2.987(3) 7_556 ?
K1 N12 3.018(2) . ?
K1 C33 3.060(3) . ?
K1 C32 3.061(3) . ?
K1 C34 3.2654(18) . ?
K1 C23 3.320(3) 7_556 ?
K1 C13 3.323(3) 7_556 ?
K1 C31 3.3342(19) . ?
K1 K1 3.4262(14) 7_556 ?
B1 N21 1.583(4) . ?
B1 N11 1.588(4) . ?
B1 C32 1.634(4) . ?
B1 C1 1.657(4) . ?
C1 C3 1.536(4) . ?
C1 C2 1.549(4) . ?
C1 C4 1.563(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N11 C15 1.350(3) . ?
N11 N12 1.375(3) . ?
N12 C13 1.334(4) . ?
N12 K1 2.884(2) 7_556 ?
C13 C14 1.388(4) . ?
C13 K1 3.323(3) 7_556 ?
C13 H13 0.9500 . ?
C14 C15 1.365(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N21 C25 1.351(4) . ?
N21 N22 1.370(3) . ?
N22 C23 1.339(4) . ?
N22 K1 2.987(3) 7_556 ?
C23 C24 1.379(4) . ?
C23 K1 3.320(3) 7_556 ?
C23 H23 0.9500 . ?
C24 C25 1.367(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C31 C32 1.400(3) . ?
C31 C32 1.400(3) 2 ?
C31 K1 3.3342(19) 2 ?
C31 H31 0.9500 . ?
C32 C33 1.403(3) . ?
C33 C34 1.395(3) . ?
C33 K1 3.508(3) 2 ?
C33 H33 0.9500 . ?
C34 C33 1.395(3) 2 ?
C34 K1 3.2654(18) 2 ?
C34 H34 0.9500 . ?
O41 C45 1.393(4) . ?
O41 C42 1.417(4) . ?
C42 C43 1.365(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.472(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.425(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
