#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:58:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179042 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300460.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_4300460
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051290t
_journal_year                    2006
_chemical_formula_moiety         'C31 H52 B Cu N6 O'
_chemical_formula_sum            'C31 H52 B Cu N6 O'
_chemical_formula_weight         599.15
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.20(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.592(1)
_cell_length_b                   17.145(1)
_cell_length_c                   9.741(2)
_cell_measurement_temperature    296.2
_cell_volume                     1714.9(8)
_exptl_crystal_density_diffrn    1.160
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4300460
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.0912(1) 0.2500 0.0648(2) 0.0529(5) Uani 1.00 d S . .
O1 O 0.3677(7) 0.2500 0.076(1) 0.115(4) Uani 1.00 d S . .
N11 N 0.0005(5) 0.1623(4) 0.1488(6) 0.049(2) Uani 1.00 d . . .
N12 N -0.1308(5) 0.1758(4) 0.1334(6) 0.051(2) Uani 1.00 d . . .
N21 N -0.0506(7) 0.2500 -0.1222(9) 0.046(3) Uani 1.00 d S . .
N22 N -0.1749(7) 0.2500 -0.0990(9) 0.051(3) Uani 1.00 d S . .
C1 C 0.260(1) 0.2500 0.073(1) 0.069(5) Uani 1.00 d S . .
C10 C 0.2056(7) 0.0452(5) 0.1173(9) 0.087(4) Uani 1.00 d . . .
C11 C 0.2552(7) 0.1095(5) 0.3537(8) 0.081(3) Uani 1.00 d . . .
C12 C 0.1554(8) -0.0223(6) 0.320(1) 0.117(5) Uani 1.00 d . . .
C13 C 0.1590(8) 0.0577(5) 0.2506(9) 0.062(3) Uani 1.00 d . . .
C14 C 0.0258(7) 0.0943(5) 0.2162(8) 0.053(3) Uani 1.00 d . . .
C15 C -0.0880(8) 0.0650(5) 0.2453(8) 0.063(3) Uani 1.00 d . . .
C16 C -0.1845(7) 0.1171(5) 0.1908(8) 0.056(3) Uani 1.00 d . . .
C17 C -0.3257(7) 0.1148(6) 0.1930(10) 0.079(3) Uani 1.00 d . . .
C18 C -0.3509(9) 0.122(1) 0.319(1) 0.243(8) Uani 1.00 d . . .
C19 C -0.384(1) 0.049(1) 0.135(2) 0.57(2) Uani 1.00 d . . .
C20 C 0.002(1) 0.2500 -0.490(1) 0.075(5) Uani 1.00 d S . .
C21 C 0.1316(7) 0.1775(5) -0.2841(8) 0.071(3) Uani 1.00 d . . .
C23 C 0.0488(10) 0.2500 -0.329(1) 0.050(4) Uani 1.00 d S . .
C24 C -0.0666(9) 0.2500 -0.263(1) 0.044(4) Uani 1.00 d S . .
C25 C -0.1973(10) 0.2500 -0.329(1) 0.054(4) Uani 1.00 d S . .
C26 C -0.2640(10) 0.2500 -0.224(1) 0.049(4) Uani 1.00 d S . .
C27 C -0.4058(10) 0.2500 -0.235(1) 0.085(5) Uani 1.00 d S . .
C28 C -0.4688(9) 0.185(1) -0.312(2) 0.41(1) Uani 1.00 d . . .
B B -0.194(1) 0.2500 0.053(1) 0.064(6) Uani 1.00 d S . .
H1 H -0.2509 0.2500 0.0909 0.0706 Uiso 1.00 calc S . .
H101 H 0.1480 0.0106 0.0560 0.1042 Uiso 1.00 calc . . .
H102 H 0.2074 0.0938 0.0709 0.1042 Uiso 1.00 calc . . .
H103 H 0.2907 0.0235 0.1414 0.1042 Uiso 1.00 calc . . .
H111 H 0.3392 0.0862 0.3741 0.0977 Uiso 1.00 calc . . .
H112 H 0.2588 0.1593 0.3122 0.0977 Uiso 1.00 calc . . .
H113 H 0.2275 0.1151 0.4388 0.0977 Uiso 1.00 calc . . .
H121 H 0.1258 -0.0163 0.4042 0.1400 Uiso 1.00 calc . . .
H122 H 0.0978 -0.0558 0.2565 0.1400 Uiso 1.00 calc . . .
H123 H 0.2403 -0.0442 0.3432 0.1400 Uiso 1.00 calc . . .
H151 H -0.0965 0.0179 0.2936 0.0761 Uiso 1.00 calc . . .
H171 H -0.3672 0.1571 0.1364 0.0950 Uiso 1.00 calc . . .
H181 H -0.3174 0.1709 0.3595 0.2916 Uiso 1.00 calc . . .
H182 H -0.4424 0.1210 0.3087 0.2916 Uiso 1.00 calc . . .
H183 H -0.3109 0.0810 0.3787 0.2916 Uiso 1.00 calc . . .
H191 H -0.4748 0.0524 0.1308 0.6805 Uiso 1.00 calc . . .
H192 H -0.3724 0.0437 0.0421 0.6805 Uiso 1.00 calc . . .
H193 H -0.3476 0.0059 0.1910 0.6805 Uiso 1.00 calc . . .
H201 H -0.0499 0.2052 -0.5203 0.0904 Uiso 1.00 calc . . .
H202 H 0.0756 0.2500 -0.5302 0.0904 Uiso 1.00 calc S . .
H211 H 0.0807 0.1323 -0.3150 0.0856 Uiso 1.00 calc . . .
H212 H 0.2040 0.1784 -0.3255 0.0856 Uiso 1.00 calc . . .
H213 H 0.1618 0.1766 -0.1839 0.0856 Uiso 1.00 calc . . .
H251 H -0.2346 0.2500 -0.4280 0.0642 Uiso 1.00 calc S . .
H271 H -0.4587 0.2500 -0.1993 0.1024 Uiso 1.00 calc S . .
H281 H -0.5594 0.1868 -0.3171 0.4960 Uiso 1.00 calc . . .
H282 H -0.4556 0.1856 -0.4051 0.4960 Uiso 1.00 calc . . .
H283 H -0.4334 0.1379 -0.2658 0.4960 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU N11 2.059(6) . . yes
CU N11 2.059(6) . 4_555 yes
CU N21 2.058(8) . . yes
CU C1 1.76(1) . . yes
O1 C1 1.14(1) . . yes
N11 N12 1.381(6) . . yes
N11 C14 1.333(8) . . yes
N12 C16 1.343(8) . . yes
N12 B 1.558(9) . . yes
N21 N22 1.389(9) . . yes
N21 C24 1.34(1) . . yes
N22 C26 1.35(1) . . yes
N22 B 1.54(1) . . yes
C10 C13 1.513(9) . . yes
C11 C13 1.527(10) . . yes
C12 C13 1.53(1) . . yes
C13 C14 1.504(9) . . yes
C14 C15 1.397(9) . . yes
C15 C16 1.363(9) . . yes
C16 C17 1.502(9) . . yes
C17 C18 1.32(1) . . yes
C17 C19 1.34(1) . . yes
C20 C23 1.53(1) . . yes
C21 C23 1.522(9) . . yes
C23 C24 1.51(1) . . yes
C24 C25 1.37(1) . . yes
C25 C26 1.37(1) . . yes
C26 C27 1.48(1) . . yes
C27 C28 1.42(1) . . yes
C27 C28 1.42(1) . 4_555 yes
