#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062128.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_4062128
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C58 H47 Mn N2 O4 P2'
_chemical_formula_weight         952.86
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.819(8)
_cell_length_b                   16.342(4)
_cell_length_c                   20.397(5)
_cell_measurement_temperature    150(2)
_cell_volume                     9606(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.318
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4062128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.08911(2) 0.26925(4) 1.09713(3) 0.04780(19) Uani 1 1 d . . .
N1 N 0.00218(11) 0.29980(19) 0.88396(14) 0.0473(8) Uani 1 1 d . . .
O1 O 0.15359(12) 0.1653(2) 1.02412(17) 0.1025(13) Uani 1 1 d . . .
C1 C 0.12820(16) 0.2063(3) 1.0546(2) 0.0619(13) Uani 1 1 d . . .
P1 P 0.82748(3) 0.21541(6) 0.07452(4) 0.0337(2) Uani 1 1 d . . .
O2 O 0.15663(11) 0.36417(19) 1.17375(16) 0.0818(10) Uani 1 1 d . . .
C2 C 0.12951(16) 0.3288(3) 1.1415(2) 0.0569(12) Uani 1 1 d . . .
P2 P 0.74565(3) 0.15625(6) 0.14805(4) 0.0364(2) Uani 1 1 d . . .
N2 N 0.78493(9) 0.21636(16) 0.12363(13) 0.0393(7) Uani 1 1 d . . .
O3 O 0.07484(14) 0.1821(2) 1.22060(16) 0.1118(14) Uani 1 1 d . . .
C3 C 0.08044(16) 0.2148(3) 1.1710(2) 0.0635(13) Uani 1 1 d . . .
O4 O 0.03417(10) 0.35536(18) 0.91729(13) 0.0708(9) Uani 1 1 d . . .
C4 C 0.06430(15) 0.3059(3) 0.9586(2) 0.0518(12) Uani 1 1 d . . .
H4 H 0.0928(13) 0.293(2) 0.9348(18) 0.069(14) Uiso 1 1 d . . .
C5 C 0.07534(17) 0.3520(3) 1.0191(2) 0.0586(13) Uani 1 1 d . . .
H5 H 0.0945(12) 0.395(2) 1.0113(16) 0.048(12) Uiso 1 1 d . . .
C6 C 0.04195(19) 0.3582(3) 1.0684(3) 0.0664(15) Uani 1 1 d . . .
H6 H 0.0366(14) 0.404(3) 1.094(2) 0.079(15) Uiso 1 1 d . . .
C7 C 0.01864(16) 0.2877(4) 1.0836(2) 0.0629(14) Uani 1 1 d . . .
H7 H -0.0026(12) 0.282(2) 1.1188(17) 0.055(12) Uiso 1 1 d . . .
C8 C 0.03119(15) 0.2185(3) 1.04667(19) 0.0528(12) Uani 1 1 d . . .
H8 H 0.0198(14) 0.168(2) 1.0612(19) 0.078(15) Uiso 1 1 d . . .
C9 C 0.03711(13) 0.2278(3) 0.97316(18) 0.0426(10) Uani 1 1 d . . .
H9 H 0.0543(10) 0.1795(19) 0.9550(14) 0.030(9) Uiso 1 1 d . . .
C10 C -0.00871(13) 0.2376(2) 0.93497(18) 0.0402(10) Uani 1 1 d . . .
H10 H -0.0318(11) 0.2620(18) 0.9641(15) 0.037(10) Uiso 1 1 d . . .
C11 C -0.04118(13) 0.0968(3) 0.9465(2) 0.0534(11) Uani 1 1 d . . .
H11A H -0.0412 0.1060 0.9925 0.064 Uiso 1 1 calc R . .
C12 C -0.05611(16) 0.0229(3) 0.9228(3) 0.0758(15) Uani 1 1 d . . .
H12A H -0.0658 -0.0186 0.9524 0.091 Uiso 1 1 calc R . .
C13 C -0.05708(17) 0.0086(3) 0.8569(3) 0.0839(16) Uani 1 1 d . . .
H13A H -0.0676 -0.0425 0.8404 0.101 Uiso 1 1 calc R . .
C14 C -0.04267(18) 0.0689(3) 0.8146(2) 0.0827(17) Uani 1 1 d . . .
H14A H -0.0434 0.0595 0.7686 0.099 Uiso 1 1 calc R . .
C15 C -0.02690(15) 0.1439(3) 0.83882(19) 0.0622(13) Uani 1 1 d . . .
H15A H -0.0167 0.1851 0.8093 0.075 Uiso 1 1 calc R . .
C16 C -0.02612(12) 0.1584(2) 0.90528(18) 0.0433(10) Uani 1 1 d . . .
C21 C -0.08070(15) 0.3240(2) 0.86521(17) 0.0489(10) Uani 1 1 d . . .
H21A H -0.0878 0.2716 0.8827 0.059 Uiso 1 1 calc R . .
C22 C -0.11609(16) 0.3736(3) 0.84335(18) 0.0585(12) Uani 1 1 d . . .
H22A H -0.1473 0.3552 0.8463 0.070 Uiso 1 1 calc R . .
C23 C -0.10687(19) 0.4487(3) 0.8175(2) 0.0729(14) Uani 1 1 d . . .
H23A H -0.1314 0.4832 0.8034 0.087 Uiso 1 1 calc R . .
C24 C -0.0619(2) 0.4734(3) 0.8123(2) 0.0858(17) Uani 1 1 d . . .
H24A H -0.0553 0.5252 0.7934 0.103 Uiso 1 1 calc R . .
C25 C -0.02595(17) 0.4249(3) 0.8336(2) 0.0768(15) Uani 1 1 d . . .
H25A H 0.0052 0.4431 0.8289 0.092 Uiso 1 1 calc R . .
C26 C -0.03509(14) 0.3494(2) 0.86201(17) 0.0446(10) Uani 1 1 d . . .
C31 C 0.85553(15) 0.3514(2) 0.14485(19) 0.0561(11) Uani 1 1 d . . .
H31A H 0.8367 0.3312 0.1795 0.067 Uiso 1 1 calc R . .
C32 C 0.88067(18) 0.4226(3) 0.1531(2) 0.0744(14) Uani 1 1 d . . .
H32A H 0.8793 0.4509 0.1937 0.089 Uiso 1 1 calc R . .
C33 C 0.90752(16) 0.4526(3) 0.1032(3) 0.0705(14) Uani 1 1 d . . .
H33A H 0.9246 0.5017 0.1093 0.085 Uiso 1 1 calc R . .
C34 C 0.90986(15) 0.4127(3) 0.0450(2) 0.0627(12) Uani 1 1 d . . .
H34A H 0.9286 0.4338 0.0106 0.075 Uiso 1 1 calc R . .
C35 C 0.88521(13) 0.3417(2) 0.03587(19) 0.0492(11) Uani 1 1 d . . .
H35A H 0.8868 0.3142 -0.0051 0.059 Uiso 1 1 calc R . .
C36 C 0.85788(11) 0.3096(2) 0.08586(17) 0.0349(9) Uani 1 1 d . . .
C41 C 0.83835(13) 0.1774(2) -0.05810(17) 0.0466(10) Uani 1 1 d . . .
H41A H 0.8678 0.1554 -0.0466 0.056 Uiso 1 1 calc R . .
C42 C 0.82381(16) 0.1771(3) -0.12307(19) 0.0602(12) Uani 1 1 d . . .
H42A H 0.8434 0.1549 -0.1561 0.072 Uiso 1 1 calc R . .
C43 C 0.78137(18) 0.2085(3) -0.1398(2) 0.0673(13) Uani 1 1 d . . .
H43A H 0.7717 0.2081 -0.1843 0.081 Uiso 1 1 calc R . .
C44 C 0.75288(15) 0.2406(3) -0.0925(2) 0.0594(12) Uani 1 1 d . . .
H44A H 0.7235 0.2626 -0.1042 0.071 Uiso 1 1 calc R . .
C45 C 0.76707(14) 0.2408(2) -0.02743(17) 0.0452(10) Uani 1 1 d . . .
H45A H 0.7472 0.2626 0.0054 0.054 Uiso 1 1 calc R . .
C46 C 0.80965(12) 0.2098(2) -0.01022(15) 0.0338(9) Uani 1 1 d . . .
C51 C 0.90668(13) 0.1470(2) 0.12808(17) 0.0457(10) Uani 1 1 d . . .
H51A H 0.9124 0.1997 0.1459 0.055 Uiso 1 1 calc R . .
C52 C 0.93663(15) 0.0831(3) 0.14230(18) 0.0565(11) Uani 1 1 d . . .
H52A H 0.9631 0.0924 0.1691 0.068 Uiso 1 1 calc R . .
C53 C 0.92817(16) 0.0070(3) 0.1179(2) 0.0597(12) Uani 1 1 d . . .
H53A H 0.9487 -0.0368 0.1279 0.072 Uiso 1 1 calc R . .
C54 C 0.89008(16) -0.0068(2) 0.0789(2) 0.0565(12) Uani 1 1 d . . .
H54A H 0.8842 -0.0600 0.0621 0.068 Uiso 1 1 calc R . .
C55 C 0.86059(14) 0.0564(2) 0.06430(18) 0.0478(10) Uani 1 1 d . . .
H55A H 0.8343 0.0464 0.0374 0.057 Uiso 1 1 calc R . .
C56 C 0.86852(12) 0.1349(2) 0.08824(16) 0.0343(9) Uani 1 1 d . . .
C61 C 0.80318(14) 0.1266(2) 0.25364(19) 0.0520(11) Uani 1 1 d . . .
H61A H 0.8226 0.1677 0.2353 0.062 Uiso 1 1 calc R . .
C62 C 0.81547(16) 0.0886(3) 0.3120(2) 0.0689(13) Uani 1 1 d . . .
H62A H 0.8435 0.1033 0.3335 0.083 Uiso 1 1 calc R . .
C63 C 0.78733(18) 0.0299(3) 0.3388(2) 0.0710(14) Uani 1 1 d . . .
H63A H 0.7957 0.0044 0.3789 0.085 Uiso 1 1 calc R . .
C64 C 0.74717(18) 0.0078(3) 0.3078(2) 0.0792(15) Uani 1 1 d . . .
H64A H 0.7277 -0.0331 0.3262 0.095 Uiso 1 1 calc R . .
C65 C 0.73511(14) 0.0452(3) 0.2501(2) 0.0616(12) Uani 1 1 d . . .
H65A H 0.7071 0.0298 0.2289 0.074 Uiso 1 1 calc R . .
C66 C 0.76253(13) 0.1044(2) 0.22240(17) 0.0404(10) Uani 1 1 d . . .
C71 C 0.65284(14) 0.1819(3) 0.17747(18) 0.0542(11) Uani 1 1 d . . .
H71A H 0.6492 0.1245 0.1727 0.065 Uiso 1 1 calc R . .
C72 C 0.61513(16) 0.2295(4) 0.19507(19) 0.0709(14) Uani 1 1 d . . .
H72A H 0.5857 0.2050 0.2028 0.085 Uiso 1 1 calc R . .
C73 C 0.6207(2) 0.3122(4) 0.2011(2) 0.0788(17) Uani 1 1 d . . .
H73A H 0.5947 0.3454 0.2120 0.095 Uiso 1 1 calc R . .
C74 C 0.6628(2) 0.3479(3) 0.1918(2) 0.0761(15) Uani 1 1 d . . .
H74A H 0.6662 0.4052 0.1973 0.091 Uiso 1 1 calc R . .
C75 C 0.70065(16) 0.3005(3) 0.17421(19) 0.0595(12) Uani 1 1 d . . .
H75A H 0.7300 0.3256 0.1673 0.071 Uiso 1 1 calc R . .
C76 C 0.69592(13) 0.2173(2) 0.16674(16) 0.0402(9) Uani 1 1 d . . .
C81 C 0.75020(14) 0.0036(2) 0.0909(2) 0.0551(11) Uani 1 1 d . . .
H81A H 0.7705 -0.0099 0.1260 0.066 Uiso 1 1 calc R . .
C82 C 0.74270(17) -0.0526(3) 0.0419(2) 0.0705(13) Uani 1 1 d . . .
H82A H 0.7576 -0.1044 0.0432 0.085 Uiso 1 1 calc R . .
C83 C 0.71356(16) -0.0333(3) -0.0086(2) 0.0657(13) Uani 1 1 d . . .
H83A H 0.7084 -0.0720 -0.0426 0.079 Uiso 1 1 calc R . .
C84 C 0.69172(15) 0.0406(3) -0.01080(19) 0.0595(12) Uani 1 1 d . . .
H84A H 0.6715 0.0531 -0.0462 0.071 Uiso 1 1 calc R . .
C85 C 0.69899(13) 0.0977(3) 0.03852(18) 0.0489(10) Uani 1 1 d . . .
H85A H 0.6837 0.1492 0.0371 0.059 Uiso 1 1 calc R . .
C86 C 0.72883(13) 0.0792(2) 0.09007(17) 0.0393(9) Uani 1 1 d . . .
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
Mn C1 1.754(5) . ?
Mn C2 1.767(5) . ?
Mn C3 1.768(5) . ?
Mn C7 2.071(4) . ?
Mn C6 2.074(5) . ?
Mn C5 2.125(4) . ?
Mn C8 2.129(4) . ?
N1 C26 1.418(5) . ?
N1 O4 1.462(4) . ?
N1 C10 1.488(4) . ?
O1 C1 1.172(5) . ?
P1 N2 1.583(3) . ?
P1 C36 1.786(3) . ?
P1 C56 1.791(4) . ?
P1 C46 1.805(3) . ?
O2 C2 1.174(4) . ?
P2 N2 1.579(3) . ?
P2 C76 1.787(4) . ?
P2 C86 1.794(4) . ?
P2 C66 1.804(4) . ?
O3 C3 1.155(4) . ?
O4 C4 1.455(4) . ?
C4 C5 1.481(6) . ?
C4 C9 1.527(5) . ?
C5 C6 1.396(6) . ?
C6 C7 1.369(6) . ?
C7 C8 1.405(6) . ?
C8 C9 1.517(5) . ?
C9 C10 1.542(5) . ?
C10 C16 1.515(5) . ?
C11 C12 1.371(5) . ?
C11 C16 1.381(5) . ?
C12 C13 1.365(6) . ?
C13 C14 1.374(7) . ?
C14 C15 1.398(6) . ?
C15 C16 1.376(5) . ?
C21 C22 1.377(5) . ?
C21 C26 1.380(5) . ?
C22 C23 1.362(6) . ?
C23 C24 1.361(6) . ?
C24 C25 1.376(6) . ?
C25 C26 1.388(5) . ?
C31 C32 1.380(5) . ?
C31 C36 1.385(5) . ?
C32 C33 1.370(6) . ?
C33 C34 1.355(6) . ?
C34 C35 1.373(5) . ?
C35 C36 1.391(5) . ?
C41 C46 1.386(4) . ?
C41 C42 1.390(5) . ?
C42 C43 1.370(6) . ?
C43 C44 1.370(6) . ?
C44 C45 1.389(5) . ?
C45 C46 1.373(5) . ?
C51 C56 1.381(5) . ?
C51 C52 1.385(5) . ?
C52 C53 1.362(5) . ?
C53 C54 1.374(5) . ?
C54 C55 1.370(5) . ?
C55 C56 1.392(5) . ?
C61 C66 1.382(5) . ?
C61 C62 1.389(5) . ?
C62 C63 1.370(6) . ?
C63 C64 1.366(6) . ?
C64 C65 1.371(5) . ?
C65 C66 1.370(5) . ?
C71 C72 1.384(5) . ?
C71 C76 1.387(5) . ?
C72 C73 1.367(6) . ?
C73 C74 1.359(6) . ?
C74 C75 1.384(6) . ?
C75 C76 1.375(5) . ?
C81 C82 1.374(5) . ?
C81 C86 1.381(5) . ?
C82 C83 1.366(6) . ?
C83 C84 1.363(6) . ?
C84 C85 1.388(5) . ?
C85 C86 1.392(5) . ?
