#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/31/4063125.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_4063125
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049901x
_journal_year                    2004
_chemical_formula_moiety         'C54 H54 Cr N6'
_chemical_formula_sum            'C54 H54 Cr N6'
_chemical_formula_weight         839.03
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.78(4)
_cell_angle_beta                 102.63(5)
_cell_angle_gamma                114.25(4)
_cell_formula_units_Z            1
_cell_length_a                   10.761(6)
_cell_length_b                   11.709(6)
_cell_length_c                   11.885(5)
_cell_measurement_temperature    233
_cell_volume                     1181.1(10)
_diffrn_ambient_temperature      233
_exptl_crystal_density_diffrn    1.180
_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               4063125
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
Cr1 Cr 0.0000 0.0000 0.0000 0.0522(5) Uani 1 2 d S . .
N1 N -0.3115(7) -0.1265(6) -0.2115(5) 0.0614(16) Uani 1 1 d . . .
N2 N -0.1533(6) -0.0638(5) 0.1815(5) 0.0678(17) Uani 1 1 d . . .
N3 N 0.0029(5) 0.2805(6) 0.0992(5) 0.0553(15) Uani 1 1 d . . .
C1 C -0.1928(7) -0.0822(6) -0.1331(6) 0.0536(18) Uani 1 1 d . . .
C2 C -0.4563(7) -0.2097(8) -0.3045(6) 0.0505(16) Uani 1 1 d . . .
C3 C -0.5261(10) -0.1464(9) -0.3477(8) 0.072(2) Uani 1 1 d . . .
C4 C -0.6710(12) -0.2369(14) -0.4435(9) 0.109(3) Uani 1 1 d . . .
H4A H -0.7245 -0.1998 -0.4757 0.130 Uiso 1 1 calc R . .
C5 C -0.7360(12) -0.3817(16) -0.4912(11) 0.139(6) Uani 1 1 d . . .
H5A H -0.8325 -0.4429 -0.5579 0.166 Uiso 1 1 calc R . .
C6 C -0.6632(13) -0.4340(12) -0.4435(10) 0.137(5) Uani 1 1 d . . .
H6A H -0.7114 -0.5325 -0.4753 0.165 Uiso 1 1 calc R . .
C7 C -0.5234(9) -0.3531(9) -0.3515(7) 0.081(2) Uani 1 1 d . . .
C8 C -0.4488(10) 0.0095(9) -0.2918(8) 0.128(3) Uani 1 1 d . . .
H8A H -0.3440 0.0509 -0.2397 0.192 Uiso 1 1 calc R . .
H8B H -0.4934 0.0443 -0.2374 0.192 Uiso 1 1 calc R . .
H8C H -0.4582 0.0354 -0.3616 0.192 Uiso 1 1 calc R . .
C9 C -0.4415(11) -0.4165(8) -0.3017(8) 0.146(4) Uani 1 1 d . . .
H9A H -0.5070 -0.5183 -0.3427 0.218 Uiso 1 1 calc R . .
H9B H -0.4101 -0.3783 -0.2082 0.218 Uiso 1 1 calc R . .
H9C H -0.3546 -0.3937 -0.3222 0.218 Uiso 1 1 calc R . .
C10 C -0.0941(7) -0.0407(6) 0.1132(6) 0.0565(18) Uani 1 1 d . . .
C11 C -0.1975(6) -0.0708(6) 0.2784(6) 0.0437(15) Uani 1 1 d . . .
C12 C -0.1137(7) 0.0458(7) 0.4014(7) 0.0637(19) Uani 1 1 d . . .
C13 C -0.1508(11) 0.0362(10) 0.5003(8) 0.099(3) Uani 1 1 d . . .
H13A H -0.0940 0.1143 0.5836 0.119 Uiso 1 1 calc R . .
C14 C -0.2662(12) -0.0813(12) 0.4830(10) 0.099(3) Uani 1 1 d . . .
H14A H -0.2855 -0.0841 0.5558 0.119 Uiso 1 1 calc R . .
C15 C -0.3576(8) -0.1977(9) 0.3645(10) 0.082(2) Uani 1 1 d . . .
H15A H -0.4411 -0.2773 0.3543 0.098 Uiso 1 1 calc R . .
C16 C -0.3211(7) -0.1936(7) 0.2557(7) 0.0623(19) Uani 1 1 d . . .
C17 C 0.0146(8) 0.1812(7) 0.4232(8) 0.116(3) Uani 1 1 d . . .
H17A H 0.0656 0.2473 0.5153 0.173 Uiso 1 1 calc R . .
H17B H -0.0228 0.2219 0.3756 0.173 Uiso 1 1 calc R . .
H17C H 0.0838 0.1617 0.3927 0.173 Uiso 1 1 calc R . .
C18 C -0.4120(8) -0.3139(7) 0.1228(8) 0.115(3) Uani 1 1 d . . .
H18A H -0.3475 -0.3205 0.0787 0.173 Uiso 1 1 calc R . .
H18B H -0.4843 -0.2992 0.0746 0.173 Uiso 1 1 calc R . .
H18C H -0.4638 -0.4008 0.1282 0.173 Uiso 1 1 calc R . .
C19 C 0.0050(6) 0.1758(7) 0.0620(6) 0.0508(18) Uani 1 1 d . . .
C20 C -0.0393(7) 0.3789(8) 0.1339(5) 0.0539(17) Uani 1 1 d . . .
C21 C 0.0586(8) 0.5172(8) 0.1606(6) 0.0604(18) Uani 1 1 d . . .
C22 C 0.0115(10) 0.6120(8) 0.1922(6) 0.089(3) Uani 1 1 d . . .
H22A H 0.0733 0.7057 0.2095 0.107 Uiso 1 1 calc R . .
C23 C -0.1253(12) 0.5699(12) 0.1986(7) 0.108(3) Uani 1 1 d . . .
H23A H -0.1548 0.6363 0.2215 0.129 Uiso 1 1 calc R . .
C24 C -0.2195(9) 0.4345(12) 0.1725(7) 0.101(3) Uani 1 1 d . . .
H24A H -0.3130 0.4082 0.1764 0.121 Uiso 1 1 calc R . .
C25 C -0.1771(8) 0.3371(9) 0.1405(6) 0.069(2) Uani 1 1 d . . .
C26 C 0.2068(7) 0.5592(6) 0.1563(6) 0.079(2) Uani 1 1 d . . .
H26A H 0.2508 0.6519 0.1602 0.119 Uiso 1 1 calc R . .
H26B H 0.1955 0.4910 0.0761 0.119 Uiso 1 1 calc R . .
H26C H 0.2711 0.5620 0.2299 0.119 Uiso 1 1 calc R . .
C27 C -0.2800(8) 0.1868(9) 0.1118(7) 0.103(3) Uani 1 1 d . . .
H27A H -0.3767 0.1730 0.1071 0.154 Uiso 1 1 calc R . .
H27B H -0.2378 0.1691 0.1805 0.154 Uiso 1 1 calc R . .
H27C H -0.2917 0.1219 0.0294 0.154 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
Cr1 C10 1.917(6) 2 ?
Cr1 C10 1.917(6) . ?
Cr1 C1 1.917(7) . ?
Cr1 C1 1.917(7) 2 ?
Cr1 C19 1.923(7) . ?
Cr1 C19 1.923(7) 2 ?
N1 C1 1.180(7) . ?
N1 C2 1.380(7) . ?
N2 C10 1.168(6) . ?
N2 C11 1.352(7) . ?
N3 C19 1.173(7) . ?
N3 C20 1.382(8) . ?
C2 C7 1.369(9) . ?
C2 C3 1.383(9) . ?
C3 C4 1.393(11) . ?
C3 C8 1.482(9) . ?
C4 C5 1.386(13) . ?
C4 H4A 0.9400 . ?
C5 C6 1.316(14) . ?
C5 H5A 0.9400 . ?
C6 C7 1.342(11) . ?
C6 H6A 0.9400 . ?
C7 C9 1.507(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C11 C16 1.390(8) . ?
C11 C12 1.393(8) . ?
C12 C13 1.343(9) . ?
C12 C17 1.507(9) . ?
C13 C14 1.335(10) . ?
C13 H13A 0.9400 . ?
C14 C15 1.366(10) . ?
C14 H14A 0.9400 . ?
C15 C16 1.441(9) . ?
C15 H15A 0.9400 . ?
C16 C18 1.482(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C20 C25 1.387(8) . ?
C20 C21 1.398(8) . ?
C21 C22 1.380(9) . ?
C21 C26 1.482(8) . ?
C22 C23 1.376(10) . ?
C22 H22A 0.9400 . ?
C23 C24 1.365(11) . ?
C23 H23A 0.9400 . ?
C24 C25 1.370(10) . ?
C24 H24A 0.9400 . ?
C25 C27 1.512(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
