#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300412.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_4300412
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C65.5 H53.5 Mn N7 O'
_chemical_formula_weight         1009.59
_chemical_name_common            (TPP)Mn(NO)(1-MeIm).(2.5toluene)
_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                105.2770(10)
_cell_angle_beta                 97.3160(10)
_cell_angle_gamma                98.1660(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8071(7)
_cell_length_b                   13.0989(9)
_cell_length_c                   21.4652(15)
_cell_measurement_temperature    120(2)
_cell_volume                     2593.6(3)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.293
_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        'C65.50 H53.50 Mn N7 O'
_cod_database_code               4300412
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
Mn1 Mn 0.68756(2) -0.355208(16) -0.175688(10) 0.01529(5) Uani 1 1 d . . .
O1 O 0.97893(12) -0.31757(10) -0.17055(6) 0.0340(3) Uani 1 1 d . . .
N1 N 0.68284(13) -0.51598(9) -0.19854(6) 0.0179(2) Uani 1 1 d . . .
N2 N 0.64751(13) -0.36461(9) -0.27190(6) 0.0181(2) Uani 1 1 d . . .
N3 N 0.67847(13) -0.19618(9) -0.15261(6) 0.0174(2) Uani 1 1 d . . .
N4 N 0.70191(12) -0.34938(9) -0.08010(6) 0.0175(2) Uani 1 1 d . . .
N5 N 0.85774(13) -0.33201(9) -0.17197(6) 0.0191(3) Uani 1 1 d . . .
N6 N 0.47035(13) -0.38711(10) -0.18338(6) 0.0192(3) Uani 1 1 d . . .
N7 N 0.25468(13) -0.45719(10) -0.17888(6) 0.0218(3) Uani 1 1 d . . .
C1 C 0.70806(15) -0.57516(11) -0.15554(7) 0.0190(3) Uani 1 1 d . . .
C2 C 0.71594(17) -0.68368(12) -0.19128(7) 0.0238(3) Uani 1 1 d . . .
H2A H 0.7330 -0.7403 -0.1731 0.029 Uiso 1 1 calc R . .
C3 C 0.69449(18) -0.68920(12) -0.25553(8) 0.0247(3) Uani 1 1 d . . .
H3A H 0.6932 -0.7507 -0.2911 0.030 Uiso 1 1 calc R . .
C4 C 0.67395(16) -0.58434(11) -0.26010(7) 0.0200(3) Uani 1 1 d . . .
C5 C 0.64377(16) -0.55861(11) -0.31893(7) 0.0197(3) Uani 1 1 d . . .
C6 C 0.62847(16) -0.45626(12) -0.32349(7) 0.0196(3) Uani 1 1 d . . .
C7 C 0.59857(17) -0.43005(12) -0.38454(7) 0.0237(3) Uani 1 1 d . . .
H7A H 0.5809 -0.4790 -0.4274 0.028 Uiso 1 1 calc R . .
C8 C 0.60054(17) -0.32299(12) -0.36928(7) 0.0232(3) Uani 1 1 d . . .
H8A H 0.5837 -0.2825 -0.3993 0.028 Uiso 1 1 calc R . .
C9 C 0.63301(16) -0.28182(12) -0.29880(7) 0.0194(3) Uani 1 1 d . . .
C10 C 0.64583(16) -0.17343(11) -0.26357(7) 0.0196(3) Uani 1 1 d . . .
C11 C 0.67132(15) -0.13433(11) -0.19519(7) 0.0190(3) Uani 1 1 d . . .
C12 C 0.69448(16) -0.02173(11) -0.15876(7) 0.0216(3) Uani 1 1 d . . .
H12A H 0.6951 0.0374 -0.1766 0.026 Uiso 1 1 calc R . .
C13 C 0.71502(16) -0.01653(11) -0.09444(7) 0.0211(3) Uani 1 1 d . . .
H13A H 0.7330 0.0470 -0.0585 0.025 Uiso 1 1 calc R . .
C14 C 0.70443(15) -0.12566(11) -0.09064(7) 0.0179(3) Uani 1 1 d . . .
C15 C 0.71957(15) -0.15380(11) -0.03205(7) 0.0178(3) Uani 1 1 d . . .
C16 C 0.71570(15) -0.25881(11) -0.02826(7) 0.0182(3) Uani 1 1 d . . .
C17 C 0.73243(16) -0.28679(12) 0.03275(7) 0.0208(3) Uani 1 1 d . . .
H17A H 0.7418 -0.2391 0.0756 0.025 Uiso 1 1 calc R . .
C18 C 0.73213(16) -0.39346(12) 0.01718(7) 0.0209(3) Uani 1 1 d . . .
H18A H 0.7416 -0.4352 0.0470 0.025 Uiso 1 1 calc R . .
C19 C 0.71485(15) -0.43230(11) -0.05321(7) 0.0182(3) Uani 1 1 d . . .
C20 C 0.72095(15) -0.53824(11) -0.08770(7) 0.0183(3) Uani 1 1 d . . .
C21 C 0.63280(18) -0.64600(12) -0.38149(7) 0.0236(3) Uani 1 1 d . . .
C22 C 0.7520(2) -0.68197(14) -0.40015(9) 0.0349(4) Uani 1 1 d . . .
H22A H 0.8405 -0.6508 -0.3731 0.042 Uiso 1 1 calc R . .
C23 C 0.7430(3) -0.76336(16) -0.45817(10) 0.0480(5) Uani 1 1 d . . .
H23A H 0.8253 -0.7875 -0.4704 0.058 Uiso 1 1 calc R . .
C24 C 0.6153(3) -0.80897(14) -0.49786(9) 0.0467(6) Uani 1 1 d . . .
H24A H 0.6094 -0.8641 -0.5376 0.056 Uiso 1 1 calc R . .
C25 C 0.4968(3) -0.77422(14) -0.47970(8) 0.0404(5) Uani 1 1 d . . .
H25A H 0.4086 -0.8060 -0.5068 0.048 Uiso 1 1 calc R . .
C26 C 0.5047(2) -0.69282(13) -0.42191(8) 0.0320(4) Uani 1 1 d . . .
H26A H 0.4219 -0.6691 -0.4100 0.038 Uiso 1 1 calc R . .
C27 C 0.62667(17) -0.09428(11) -0.30176(7) 0.0221(3) Uani 1 1 d . . .
C28 C 0.7192(2) -0.07235(13) -0.34263(8) 0.0299(4) Uani 1 1 d . . .
H28A H 0.7980 -0.1069 -0.3460 0.036 Uiso 1 1 calc R . .
C29 C 0.6969(2) 0.00007(14) -0.37860(8) 0.0351(4) Uani 1 1 d . . .
H29A H 0.7605 0.0148 -0.4064 0.042 Uiso 1 1 calc R . .
C30 C 0.5824(2) 0.05051(13) -0.37392(8) 0.0366(4) Uani 1 1 d . . .
H30A H 0.5668 0.0991 -0.3989 0.044 Uiso 1 1 calc R . .
C31 C 0.4908(2) 0.03033(13) -0.33308(8) 0.0341(4) Uani 1 1 d . . .
H31A H 0.4125 0.0654 -0.3298 0.041 Uiso 1 1 calc R . .
C32 C 0.51277(18) -0.04138(12) -0.29667(8) 0.0265(3) Uani 1 1 d . . .
H32A H 0.4499 -0.0544 -0.2682 0.032 Uiso 1 1 calc R . .
C33 C 0.74809(16) -0.06553(11) 0.03125(7) 0.0191(3) Uani 1 1 d . . .
C34 C 0.63960(17) -0.02432(12) 0.05895(7) 0.0238(3) Uani 1 1 d . . .
H34A H 0.5456 -0.0525 0.0376 0.029 Uiso 1 1 calc R . .
C35 C 0.66762(18) 0.05782(13) 0.11763(8) 0.0273(3) Uani 1 1 d . . .
H35A H 0.5929 0.0859 0.1361 0.033 Uiso 1 1 calc R . .
C36 C 0.80441(18) 0.09886(12) 0.14928(7) 0.0251(3) Uani 1 1 d . . .
H36A H 0.8235 0.1553 0.1892 0.030 Uiso 1 1 calc R . .
C37 C 0.91338(17) 0.05739(12) 0.12249(8) 0.0250(3) Uani 1 1 d . . .
H37A H 1.0072 0.0849 0.1443 0.030 Uiso 1 1 calc R . .
C38 C 0.88530(16) -0.02452(12) 0.06360(7) 0.0223(3) Uani 1 1 d . . .
H38A H 0.9602 -0.0527 0.0453 0.027 Uiso 1 1 calc R . .
C39 C 0.74772(16) -0.61398(11) -0.04795(7) 0.0187(3) Uani 1 1 d . . .
C40 C 0.64383(17) -0.65583(12) -0.01848(8) 0.0244(3) Uani 1 1 d . . .
H40A H 0.5533 -0.6385 -0.0249 0.029 Uiso 1 1 calc R . .
C41 C 0.67094(18) -0.72297(12) 0.02039(8) 0.0259(3) Uani 1 1 d . . .
H41A H 0.5991 -0.7512 0.0403 0.031 Uiso 1 1 calc R . .
C42 C 0.80289(18) -0.74855(12) 0.03003(8) 0.0252(3) Uani 1 1 d . . .
H42A H 0.8218 -0.7941 0.0567 0.030 Uiso 1 1 calc R . .
C43 C 0.90678(18) -0.70757(13) 0.00076(8) 0.0277(3) Uani 1 1 d . . .
H43A H 0.9971 -0.7253 0.0073 0.033 Uiso 1 1 calc R . .
C44 C 0.88019(16) -0.64062(13) -0.03822(8) 0.0238(3) Uani 1 1 d . . .
H44A H 0.9522 -0.6129 -0.0583 0.029 Uiso 1 1 calc R . .
C45 C 0.37668(16) -0.34577(13) -0.21927(8) 0.0247(3) Uani 1 1 d . . .
H45A H 0.4017 -0.2949 -0.2422 0.030 Uiso 1 1 calc R . .
C46 C 0.24474(17) -0.38818(13) -0.21694(8) 0.0253(3) Uani 1 1 d . . .
H46A H 0.1612 -0.3733 -0.2375 0.030 Uiso 1 1 calc R . .
C47 C 0.39206(16) -0.45366(12) -0.15982(7) 0.0214(3) Uani 1 1 d . . .
H47A H 0.4281 -0.4940 -0.1328 0.026 Uiso 1 1 calc R . .
C48 C 0.13793(17) -0.51851(13) -0.16085(8) 0.0273(3) Uani 1 1 d . . .
H48A H 0.1613 -0.5874 -0.1575 0.041 Uiso 1 1 calc R . .
H48B H 0.0546 -0.5319 -0.1944 0.041 Uiso 1 1 calc R . .
H48C H 0.1193 -0.4776 -0.1185 0.041 Uiso 1 1 calc R . .
C49 C 0.7809(2) -0.72246(18) -0.62498(10) 0.0429(5) Uani 1 1 d . . .
H49A H 0.6937 -0.7519 -0.6161 0.052 Uiso 1 1 calc R . .
C50 C 0.8486(2) -0.7871(2) -0.66745(10) 0.0503(5) Uani 1 1 d . . .
H50A H 0.8083 -0.8609 -0.6874 0.060 Uiso 1 1 calc R . .
C51 C 0.9749(3) -0.7451(3) -0.68113(12) 0.0643(7) Uani 1 1 d . . .
H51A H 1.0215 -0.7897 -0.7105 0.077 Uiso 1 1 calc R . .
C52 C 1.0316(3) -0.6406(3) -0.65255(14) 0.0746(9) Uani 1 1 d . . .
H52A H 1.1181 -0.6117 -0.6623 0.090 Uiso 1 1 calc R . .
C53 C 0.9665(3) -0.5755(2) -0.60975(13) 0.0620(7) Uani 1 1 d . . .
H53A H 1.0093 -0.5023 -0.5898 0.074 Uiso 1 1 calc R . .
C54 C 0.8389(2) -0.61438(19) -0.59488(11) 0.0463(5) Uani 1 1 d . . .
C55 C 0.7665(3) -0.5431(2) -0.54840(14) 0.0653(7) Uani 1 1 d . . .
H55A H 0.7259 -0.5830 -0.5204 0.098 Uiso 1 1 calc R . .
H55B H 0.6920 -0.5200 -0.5734 0.098 Uiso 1 1 calc R . .
H55C H 0.8341 -0.4798 -0.5211 0.098 Uiso 1 1 calc R . .
C56 C 0.0653(3) -0.7913(3) -0.28946(13) 0.0700(8) Uani 1 1 d . . .
H56A H -0.0237 -0.7928 -0.3135 0.084 Uiso 1 1 calc R . .
C57 C 0.0800(3) -0.8577(3) -0.24984(14) 0.0803(10) Uani 1 1 d . . .
H57A H -0.0006 -0.9040 -0.2462 0.096 Uiso 1 1 calc R . .
C58 C 0.2099(3) -0.8592(2) -0.21482(13) 0.0686(8) Uani 1 1 d . . .
H58A H 0.2192 -0.9074 -0.1890 0.082 Uiso 1 1 calc R . .
C59 C 0.3213(3) -0.7896(2) -0.21912(13) 0.0647(7) Uani 1 1 d . . .
H59A H 0.4098 -0.7878 -0.1946 0.078 Uiso 1 1 calc R . .
C60 C 0.3117(2) -0.72189(18) -0.25714(12) 0.0491(6) Uani 1 1 d . . .
H60A H 0.3926 -0.6742 -0.2590 0.059 Uiso 1 1 calc R . .
C61 C 0.1810(3) -0.7227(2) -0.29384(11) 0.0551(6) Uani 1 1 d . . .
C62 C 0.1642(4) -0.6505(3) -0.33303(16) 0.0887(10) Uani 1 1 d . . .
H62A H 0.0908 -0.6100 -0.3199 0.133 Uiso 1 1 calc R . .
H62B H 0.1380 -0.6918 -0.3794 0.133 Uiso 1 1 calc R . .
H62C H 0.2525 -0.6003 -0.3266 0.133 Uiso 1 1 calc R . .
C63 C 0.9366(3) -0.9698(3) -0.55131(14) 0.0709(8) Uani 1 1 d . . .
H63A H 0.8917 -0.9502 -0.5872 0.085 Uiso 1 1 calc R . .
C64 C 1.0504(3) -0.8988(2) -0.50902(14) 0.0655(7) Uani 1 1 d . . .
C65 C 1.1126(3) -0.9313(3) -0.45773(14) 0.0695(8) Uani 1 1 d . . .
H65A H 1.1908 -0.8849 -0.4280 0.083 Uiso 1 1 calc R . .
C66 C 1.1006(5) -0.7870(5) -0.5172(3) 0.0644(14) Uani 0.50 1 d P . .
H66A H 1.0198 -0.7532 -0.5253 0.097 Uiso 0.50 1 calc PR . .
H66B H 1.1508 -0.7948 -0.5543 0.097 Uiso 0.50 1 calc PR . .
H66C H 1.1633 -0.7420 -0.4771 0.097 Uiso 0.50 1 calc PR . .
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
Mn1 N5 1.6411(13) . ?
Mn1 N4 2.0189(12) . ?
Mn1 N2 2.0200(12) . ?
Mn1 N1 2.0248(12) . ?
Mn1 N3 2.0280(12) . ?
Mn1 N6 2.0882(13) . ?
O1 N5 1.1718(17) . ?
N1 C4 1.3712(18) . ?
N1 C1 1.3738(19) . ?
N2 C9 1.3721(19) . ?
N2 C6 1.3731(18) . ?
N3 C11 1.3735(19) . ?
N3 C14 1.3736(17) . ?
N4 C19 1.3712(19) . ?
N4 C16 1.3728(18) . ?
N6 C47 1.321(2) . ?
N6 C45 1.3827(19) . ?
N7 C47 1.3478(19) . ?
N7 C46 1.374(2) . ?
N7 C48 1.456(2) . ?
C1 C20 1.391(2) . ?
C1 C2 1.445(2) . ?
C2 C3 1.349(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.443(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.398(2) . ?
C5 C6 1.397(2) . ?
C5 C21 1.4977(19) . ?
C6 C7 1.445(2) . ?
C7 C8 1.350(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.442(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.401(2) . ?
C10 C11 1.398(2) . ?
C10 C27 1.499(2) . ?
C11 C12 1.4458(19) . ?
C12 C13 1.352(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.443(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.397(2) . ?
C15 C16 1.395(2) . ?
C15 C33 1.4982(19) . ?
C16 C17 1.446(2) . ?
C17 C18 1.348(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.4409(19) . ?
C18 H18A 0.9500 . ?
C19 C20 1.4038(19) . ?
C20 C39 1.498(2) . ?
C21 C22 1.387(2) . ?
C21 C26 1.390(2) . ?
C22 C23 1.393(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.372(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.392(2) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.392(2) . ?
C27 C32 1.397(2) . ?
C28 C29 1.395(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.379(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.393(2) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.390(2) . ?
C33 C38 1.393(2) . ?
C34 C35 1.391(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.386(2) . ?
C35 H35A 0.9500 . ?
C36 C37 1.387(2) . ?
C36 H36A 0.9500 . ?
C37 C38 1.392(2) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.388(2) . ?
C39 C44 1.397(2) . ?
C40 C41 1.392(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.386(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.381(2) . ?
C42 H42A 0.9500 . ?
C43 C44 1.390(2) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.346(2) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.377(3) . ?
C49 C54 1.393(3) . ?
C49 H49A 0.9500 . ?
C50 C51 1.381(3) . ?
C50 H50A 0.9500 . ?
C51 C52 1.347(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.367(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.390(3) . ?
C53 H53A 0.9500 . ?
C54 C55 1.500(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C61 1.373(4) . ?
C56 C57 1.377(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.400(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.349(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.359(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.413(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.435(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.388(4) 2_734 ?
C63 C64 1.392(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.384(4) . ?
C64 C66 1.538(7) . ?
C65 C63 1.388(4) 2_734 ?
C65 H65A 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
