#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062129.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_4062129
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C24.5 H24 Mn N O4'
_chemical_formula_weight         451.39
_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                104.92(3)
_cell_angle_beta                 91.58(3)
_cell_angle_gamma                92.43(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7990(14)
_cell_length_b                   11.329(2)
_cell_length_c                   15.409(3)
_cell_measurement_temperature    210(2)
_cell_volume                     1144.9(4)
_diffrn_ambient_temperature      210(2)
_exptl_crystal_density_diffrn    1.309
_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_original_formula_sum        'C24.50 H24 Mn N O4'
_cod_database_code               4062129
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
Mn Mn 0.28550(5) 1.06326(3) 0.18028(2) 0.04570(14) Uani 1 1 d . . .
N N 0.4255(3) 0.87122(15) 0.43363(11) 0.0426(4) Uani 1 1 d . . .
O1 O 0.1071(3) 1.3029(2) 0.2205(2) 0.1019(8) Uani 1 1 d . . .
C1 C 0.1730(4) 1.2088(3) 0.2040(2) 0.0648(7) Uani 1 1 d . . .
O2 O 0.6930(3) 1.1678(2) 0.20974(17) 0.0897(7) Uani 1 1 d . . .
C2 C 0.5330(4) 1.1284(2) 0.19734(18) 0.0587(6) Uani 1 1 d . . .
C3 C 0.2685(4) 1.0572(3) 0.06216(18) 0.0662(7) Uani 1 1 d . . .
O3 O 0.2555(4) 1.0544(3) -0.01223(14) 0.1059(8) Uani 1 1 d . . .
O4 O 0.6360(2) 0.88983(16) 0.45475(11) 0.0494(4) Uani 1 1 d . . .
H4' H 0.650(4) 0.959(3) 0.4882(18) 0.062(8) Uiso 1 1 d . . .
C4 C 0.4382(4) 0.9280(2) 0.28920(14) 0.0442(5) Uani 1 1 d . . .
H4 H 0.564(4) 0.960(2) 0.3050(15) 0.047(6) Uiso 1 1 d . . .
C5 C 0.4128(4) 0.8888(2) 0.18791(15) 0.0475(5) Uani 1 1 d . . .
H5 H 0.521(4) 0.859(2) 0.1527(16) 0.049(6) Uiso 1 1 d . . .
C6 C 0.2246(4) 0.8709(2) 0.14844(17) 0.0565(7) Uani 1 1 d . . .
H6 H 0.206(4) 0.827(2) 0.0927(18) 0.057(7) Uiso 1 1 d . . .
C7 C 0.0652(4) 0.9314(2) 0.19321(18) 0.0571(6) Uani 1 1 d . . .
H7 H -0.062(5) 0.932(3) 0.1698(19) 0.079(9) Uiso 1 1 d . . .
C8 C 0.1062(4) 1.0136(2) 0.27790(16) 0.0525(6) Uani 1 1 d . . .
H8 H 0.006(4) 1.067(2) 0.3062(15) 0.047(6) Uiso 1 1 d . . .
C9 C 0.2974(4) 1.0300(2) 0.31506(14) 0.0480(5) Uani 1 1 d . . .
H9 H 0.333(3) 1.099(2) 0.3676(16) 0.053(7) Uiso 1 1 d . . .
C10 C 0.4007(3) 0.82269(19) 0.33351(14) 0.0415(5) Uani 1 1 d . . .
H10 H 0.257(3) 0.7963(17) 0.3235(12) 0.029(5) Uiso 1 1 d . . .
C11 C 0.5212(3) 0.71231(18) 0.29636(13) 0.0428(5) Uani 1 1 d . . .
C12 C 0.7191(4) 0.7239(2) 0.27901(17) 0.0558(6) Uani 1 1 d . . .
H12 H 0.777(4) 0.799(3) 0.2877(17) 0.061(8) Uiso 1 1 d . . .
C13 C 0.8271(5) 0.6221(3) 0.2464(2) 0.0714(8) Uani 1 1 d . . .
H13 H 0.962(5) 0.638(3) 0.236(2) 0.083(10) Uiso 1 1 d . . .
C14 C 0.7387(6) 0.5070(3) 0.2310(2) 0.0759(9) Uani 1 1 d . . .
H14 H 0.816(5) 0.436(3) 0.208(2) 0.091(10) Uiso 1 1 d . . .
C15 C 0.5443(5) 0.4938(2) 0.2478(2) 0.0715(8) Uani 1 1 d . . .
H15 H 0.471(5) 0.416(3) 0.236(2) 0.107(12) Uiso 1 1 d . . .
C16 C 0.4348(5) 0.5957(2) 0.28024(17) 0.0556(6) Uani 1 1 d . . .
H16 H 0.304(4) 0.588(2) 0.2903(15) 0.050(7) Uiso 1 1 d . . .
C17 C 0.3406(4) 0.78713(19) 0.48029(14) 0.0463(5) Uani 1 1 d . . .
C18 C 0.1409(5) 0.7894(3) 0.4931(2) 0.0691(7) Uani 1 1 d . . .
H18 H 0.073(4) 0.841(3) 0.4707(17) 0.061(8) Uiso 1 1 d . . .
C19 C 0.0532(6) 0.7115(4) 0.5378(3) 0.0940(11) Uani 1 1 d . . .
H19 H -0.069(5) 0.712(3) 0.547(2) 0.092(11) Uiso 1 1 d . . .
C20 C 0.1621(7) 0.6317(3) 0.5704(2) 0.0907(11) Uani 1 1 d . . .
H20 H 0.105(6) 0.582(3) 0.598(3) 0.110(13) Uiso 1 1 d . . .
C21 C 0.3577(7) 0.6302(3) 0.5577(2) 0.0802(10) Uani 1 1 d . . .
H21 H 0.433(5) 0.580(3) 0.578(2) 0.096(11) Uiso 1 1 d . . .
C22 C 0.4488(5) 0.7066(2) 0.51283(18) 0.0608(7) Uani 1 1 d . . .
H22 H 0.573(4) 0.709(3) 0.5053(19) 0.066(9) Uiso 1 1 d . . .
