#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062781.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_4062781
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496380
_journal_year                    2004
_chemical_formula_sum            'C33 H47 Cu N2'
_chemical_formula_weight         535.27
_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                92.124(2)
_cell_angle_beta                 103.080(2)
_cell_angle_gamma                106.695(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6579(11)
_cell_length_b                   12.5522(12)
_cell_length_c                   12.9530(13)
_cell_measurement_temperature    194(2)
_cell_volume                     1607.0(3)
_diffrn_ambient_temperature      194(2)
_exptl_crystal_density_diffrn    1.106
_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_database_code               4062781
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
Cu1 Cu 0.48771(4) 0.75408(4) 0.24110(4) 0.0428(2) Uani 1 1 d . . .
N1 N 0.2077(3) 0.6366(2) 0.1184(2) 0.0356(7) Uani 1 1 d . . .
N2 N 0.2129(3) 0.7410(2) 0.2532(2) 0.0345(7) Uani 1 1 d . . .
C1 C 0.2960(3) 0.7090(3) 0.2012(3) 0.0336(8) Uani 1 1 d . . .
C2 C 0.0750(4) 0.6233(3) 0.1193(3) 0.0422(9) Uani 1 1 d . . .
H2 H -0.0031 0.5763 0.0697 0.051 Uiso 1 1 calc R . .
C3 C 0.0777(4) 0.6897(3) 0.2041(3) 0.0416(9) Uani 1 1 d . . .
H3 H 0.0020 0.6995 0.2260 0.050 Uiso 1 1 calc R . .
C4 C 0.2488(4) 0.5754(3) 0.0411(3) 0.0443(10) Uani 1 1 d . . .
C5 C 0.2723(4) 0.4754(4) 0.0680(4) 0.0553(12) Uani 1 1 d . . .
C6 C 0.3081(5) 0.4158(5) -0.0101(5) 0.0777(17) Uani 1 1 d . . .
H6 H 0.3248 0.3466 0.0035 0.093 Uiso 1 1 calc R . .
C7 C 0.3188(5) 0.4576(6) -0.1052(5) 0.0853(19) Uani 1 1 d . . .
H7 H 0.3434 0.4170 -0.1566 0.102 Uiso 1 1 calc R . .
C8 C 0.2949(5) 0.5558(6) -0.1271(4) 0.0801(17) Uani 1 1 d . . .
H8 H 0.3021 0.5818 -0.1942 0.096 Uiso 1 1 calc R . .
C9 C 0.2601(4) 0.6199(4) -0.0542(3) 0.0558(12) Uani 1 1 d . . .
C10 C 0.2552(5) 0.4281(4) 0.1713(4) 0.0670(13) Uani 1 1 d . . .
H10 H 0.2123 0.4749 0.2072 0.080 Uiso 1 1 calc R . .
C11 C 0.3892(6) 0.4366(6) 0.2454(5) 0.111(2) Uani 1 1 d . . .
H11A H 0.4301 0.3856 0.2160 0.166 Uiso 1 1 calc R . .
H11B H 0.3758 0.4161 0.3153 0.166 Uiso 1 1 calc R . .
H11C H 0.4492 0.5135 0.2532 0.166 Uiso 1 1 calc R . .
C12 C 0.1610(8) 0.3084(6) 0.1527(7) 0.131(3) Uani 1 1 d . . .
H12A H 0.1866 0.2643 0.1016 0.196 Uiso 1 1 calc R . .
H12B H 0.0677 0.3086 0.1242 0.196 Uiso 1 1 calc R . .
H12C H 0.1680 0.2754 0.2204 0.196 Uiso 1 1 calc R . .
C13 C 0.2399(5) 0.7314(5) -0.0774(4) 0.0704(14) Uani 1 1 d . . .
H13 H 0.1778 0.7448 -0.0345 0.084 Uiso 1 1 calc R . .
C14 C 0.3732(6) 0.8255(5) -0.0396(5) 0.103(2) Uani 1 1 d . . .
H14A H 0.4156 0.8193 0.0345 0.155 Uiso 1 1 calc R . .
H14B H 0.3558 0.8979 -0.0442 0.155 Uiso 1 1 calc R . .
H14C H 0.4338 0.8198 -0.0848 0.155 Uiso 1 1 calc R . .
C15 C 0.1738(8) 0.7366(7) -0.1943(4) 0.125(3) Uani 1 1 d . . .
H15A H 0.2340 0.7276 -0.2388 0.188 Uiso 1 1 calc R . .
H15B H 0.1572 0.8091 -0.2022 0.188 Uiso 1 1 calc R . .
H15C H 0.0878 0.6764 -0.2168 0.188 Uiso 1 1 calc R . .
C16 C 0.2592(4) 0.8208(3) 0.3479(3) 0.0377(9) Uani 1 1 d . . .
C17 C 0.2856(4) 0.7814(3) 0.4468(3) 0.0441(10) Uani 1 1 d . . .
C18 C 0.3225(4) 0.8606(4) 0.5361(3) 0.0582(12) Uani 1 1 d . . .
H18 H 0.3401 0.8372 0.6054 0.070 Uiso 1 1 calc R . .
C19 C 0.3339(4) 0.9707(4) 0.5258(4) 0.0622(13) Uani 1 1 d . . .
H19 H 0.3593 1.0224 0.5879 0.075 Uiso 1 1 calc R . .
C20 C 0.3091(4) 1.0077(4) 0.4268(4) 0.0592(13) Uani 1 1 d . . .
H20 H 0.3175 1.0845 0.4210 0.071 Uiso 1 1 calc R . .
C21 C 0.2712(4) 0.9318(3) 0.3336(3) 0.0454(10) Uani 1 1 d . . .
C22 C 0.2778(5) 0.6601(4) 0.4582(3) 0.0563(11) Uani 1 1 d . . .
H22 H 0.2548 0.6211 0.3846 0.068 Uiso 1 1 calc R . .
C23 C 0.4108(7) 0.6484(6) 0.5154(7) 0.134(3) Uani 1 1 d . . .
H23A H 0.4343 0.6820 0.5894 0.201 Uiso 1 1 calc R . .
H23B H 0.4806 0.6866 0.4800 0.201 Uiso 1 1 calc R . .
H23C H 0.4046 0.5689 0.5143 0.201 Uiso 1 1 calc R . .
C24 C 0.1685(8) 0.6019(6) 0.5100(7) 0.136(3) Uani 1 1 d . . .
H24A H 0.1486 0.5208 0.4960 0.204 Uiso 1 1 calc R . .
H24B H 0.0869 0.6230 0.4807 0.204 Uiso 1 1 calc R . .
H24C H 0.1986 0.6240 0.5870 0.204 Uiso 1 1 calc R . .
C25 C 0.2476(5) 0.9729(4) 0.2245(4) 0.0575(12) Uani 1 1 d . . .
H25 H 0.2255 0.9065 0.1711 0.069 Uiso 1 1 calc R . .
C26 C 0.1287(6) 1.0169(7) 0.2016(6) 0.118(3) Uani 1 1 d . . .
H26A H 0.1387 1.0733 0.2598 0.177 Uiso 1 1 calc R . .
H26B H 0.0455 0.9553 0.1955 0.177 Uiso 1 1 calc R . .
H26C H 0.1242 1.0511 0.1346 0.177 Uiso 1 1 calc R . .
C27 C 0.3708(6) 1.0565(6) 0.2073(5) 0.0981(19) Uani 1 1 d . . .
H27A H 0.3530 1.0747 0.1336 0.147 Uiso 1 1 calc R . .
H27B H 0.4464 1.0250 0.2210 0.147 Uiso 1 1 calc R . .
H27C H 0.3938 1.1246 0.2562 0.147 Uiso 1 1 calc R . .
C28 C 0.7511(8) 0.8932(7) 0.1351(6) 0.147(3) Uani 1 1 d . . .
H28A H 0.7848 0.8322 0.1160 0.221 Uiso 1 1 calc R . .
H28B H 0.8044 0.9634 0.1154 0.221 Uiso 1 1 calc R . .
H28C H 0.6560 0.8770 0.0969 0.221 Uiso 1 1 calc R . .
C29 C 0.7619(6) 0.9026(8) 0.2393(5) 0.142(4) Uani 1 1 d . . .
H29A H 0.7331 0.9677 0.2573 0.170 Uiso 1 1 calc R . .
H29B H 0.8588 0.9199 0.2760 0.170 Uiso 1 1 calc R . .
C30 C 0.6795(4) 0.7981(4) 0.2879(4) 0.0584(12) Uani 1 1 d . . .
C31 C 0.7424(5) 0.7517(5) 0.3643(4) 0.0771(16) Uani 1 1 d . . .
H31 H 0.6839 0.6936 0.3915 0.092 Uiso 1 1 calc R . .
C32 C 0.8915(6) 0.7745(7) 0.4168(5) 0.119(3) Uani 1 1 d . . .
H32A H 0.9188 0.7082 0.3997 0.143 Uiso 1 1 calc R . .
H32B H 0.9447 0.8384 0.3866 0.143 Uiso 1 1 calc R . .
C33 C 0.9241(7) 0.7998(9) 0.5337(5) 0.170(5) Uani 1 1 d . . .
H33A H 0.8992 0.8663 0.5512 0.255 Uiso 1 1 calc R . .
H33B H 1.0212 0.8137 0.5632 0.255 Uiso 1 1 calc R . .
H33C H 0.8734 0.7361 0.5643 0.255 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
Cu1 C1 1.897(3) . ?
Cu1 C30 1.902(4) . ?
N1 C1 1.357(4) . ?
N1 C2 1.378(5) . ?
N1 C4 1.456(4) . ?
N2 C1 1.362(4) . ?
N2 C3 1.384(4) . ?
N2 C16 1.450(4) . ?
C2 C3 1.345(5) . ?
C4 C9 1.389(6) . ?
C4 C5 1.390(6) . ?
C5 C6 1.418(6) . ?
C5 C10 1.512(7) . ?
C6 C7 1.372(8) . ?
C7 C8 1.355(8) . ?
C8 C9 1.397(6) . ?
C9 C13 1.507(7) . ?
C10 C11 1.502(7) . ?
C10 C12 1.523(8) . ?
C13 C14 1.527(8) . ?
C13 C15 1.531(7) . ?
C16 C21 1.385(5) . ?
C16 C17 1.389(5) . ?
C17 C18 1.402(5) . ?
C17 C22 1.516(6) . ?
C18 C19 1.366(7) . ?
C19 C20 1.376(7) . ?
C20 C21 1.414(5) . ?
C21 C25 1.515(6) . ?
C22 C23 1.493(7) . ?
C22 C24 1.496(8) . ?
C25 C27 1.494(7) . ?
C25 C26 1.497(7) . ?
C28 C29 1.327(9) . ?
C29 C30 1.592(9) . ?
C30 C31 1.317(7) . ?
C31 C32 1.518(7) . ?
C32 C33 1.476(9) . ?
