#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:36:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178523 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062782.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_4062782
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049640r
_journal_year                    2004
_chemical_formula_sum            'C46 H33 N3 O2 Te'
_chemical_formula_weight         787.35
_chemical_name_common            Te-Porphyrin
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 116.4820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.6580(13)
_cell_length_b                   12.4853(4)
_cell_length_c                   18.0090(6)
_cell_measurement_temperature    90(1)
_cell_volume                     7176.4(4)
_diffrn_ambient_temperature      90(1)
_exptl_crystal_density_diffrn    1.457
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Te1 Te 0.358130(7) 0.087909(17) 1.457456(13) 0.02042(7) Uani 1 1 d . . .
O1 O 0.30901(8) -0.60355(18) 1.67819(15) 0.0259(6) Uani 1 1 d . . .
O2 O 0.49922(8) 0.1547(2) 2.07704(13) 0.0282(6) Uani 1 1 d . . .
N1 N 0.32676(8) -0.1000(2) 1.43994(16) 0.0192(6) Uani 1 1 d . . .
N2 N 0.38314(8) -0.0405(2) 1.62495(16) 0.0164(6) Uani 1 1 d . . .
N3 N 0.40752(9) 0.1858(2) 1.59323(16) 0.0196(6) Uani 1 1 d . . .
H3N H 0.3901(11) 0.116(3) 1.568(2) 0.023 Uiso 1 1 d . . .
C1 C 0.37031(10) 0.2359(3) 1.42162(19) 0.0165(7) Uani 1 1 d . . .
C2 C 0.34707(10) 0.2482(3) 1.33349(19) 0.0188(7) Uani 1 1 d . . .
H2A H 0.3487 0.3125 1.3069 0.023 Uiso 1 1 calc R . .
C3 C 0.32230(10) 0.1646(3) 1.28837(19) 0.0175(7) Uani 1 1 d . . .
H3A H 0.3059 0.1708 1.2301 0.021 Uiso 1 1 calc R . .
C4 C 0.32168(10) 0.0672(3) 1.3309(2) 0.0201(7) Uani 1 1 d . . .
C5 C 0.30192(10) -0.0304(3) 1.29986(19) 0.0184(7) Uani 1 1 d . . .
C6 C 0.30577(10) -0.1155(3) 1.3570(2) 0.0183(7) Uani 1 1 d . . .
C7 C 0.29059(10) -0.2251(3) 1.3396(2) 0.0200(7) Uani 1 1 d . . .
H7A H 0.2754 -0.2565 1.2864 0.024 Uiso 1 1 calc R . .
C8 C 0.30227(10) -0.2739(3) 1.41368(19) 0.0198(7) Uani 1 1 d . . .
H8A H 0.2964 -0.3457 1.4225 0.024 Uiso 1 1 calc R . .
C9 C 0.32570(10) -0.1948(3) 1.47780(19) 0.0177(7) Uani 1 1 d . . .
C10 C 0.34546(10) -0.2146(3) 1.56306(19) 0.0170(7) Uani 1 1 d . . .
C11 C 0.37261(10) -0.1467(3) 1.6291(2) 0.0179(7) Uani 1 1 d . . .
C12 C 0.39373(10) -0.1766(3) 1.71378(19) 0.0195(7) Uani 1 1 d . . .
H12A H 0.3929 -0.2454 1.7354 0.023 Uiso 1 1 calc R . .
C13 C 0.41547(10) -0.0908(3) 1.75909(19) 0.0187(7) Uani 1 1 d . . .
H13A H 0.4323 -0.0897 1.8174 0.022 Uiso 1 1 calc R . .
C14 C 0.40862(10) -0.0025(3) 1.70412(19) 0.0169(7) Uani 1 1 d . . .
C15 C 0.42550(10) 0.1019(3) 1.72902(19) 0.0175(7) Uani 1 1 d . . .
C16 C 0.42541(10) 0.1881(3) 1.67806(19) 0.0170(7) Uani 1 1 d . . .
C17 C 0.44511(10) 0.2920(3) 1.70637(19) 0.0188(7) Uani 1 1 d . . .
H17A H 0.4594 0.3158 1.7622 0.023 Uiso 1 1 calc R . .
C18 C 0.43917(10) 0.3488(3) 1.63735(19) 0.0195(7) Uani 1 1 d . . .
H18A H 0.4493 0.4187 1.6358 0.023 Uiso 1 1 calc R . .
C19 C 0.41449(10) 0.2815(3) 1.56694(19) 0.0181(7) Uani 1 1 d . . .
C20 C 0.39707(10) 0.3074(3) 1.4801(2) 0.0173(7) Uani 1 1 d . B .
C21 C 0.27990(10) -0.0510(3) 1.2098(2) 0.0190(7) Uani 1 1 d . . .
C22 C 0.29930(10) -0.0268(3) 1.1593(2) 0.0203(7) Uani 1 1 d . . .
H22A H 0.3257 0.0082 1.1826 0.024 Uiso 1 1 calc R . .
C23 C 0.28048(11) -0.0532(3) 1.0759(2) 0.0250(8) Uani 1 1 d . . .
H23A H 0.2938 -0.0346 1.0423 0.030 Uiso 1 1 calc R . .
C24 C 0.24257(12) -0.1062(3) 1.0411(2) 0.0304(9) Uani 1 1 d . . .
H24A H 0.2305 -0.1273 0.9845 0.037 Uiso 1 1 calc R . .
C25 C 0.22223(12) -0.1285(3) 1.0895(2) 0.0325(9) Uani 1 1 d . . .
H25A H 0.1958 -0.1634 1.0656 0.039 Uiso 1 1 calc R . .
C26 C 0.24043(10) -0.1000(3) 1.1728(2) 0.0270(8) Uani 1 1 d . . .
H26A H 0.2259 -0.1138 1.2051 0.032 Uiso 1 1 calc R . .
C27 C 0.33679(10) -0.3198(3) 1.59178(19) 0.0167(7) Uani 1 1 d . . .
C28 C 0.36515(11) -0.4028(3) 1.6170(3) 0.0366(10) Uani 1 1 d . . .
H28A H 0.3909 -0.3943 1.6141 0.044 Uiso 1 1 calc R . .
C29 C 0.35723(11) -0.4985(3) 1.6465(3) 0.0348(10) Uani 1 1 d . . .
H29A H 0.3773 -0.5547 1.6630 0.042 Uiso 1 1 calc R . .
C30 C 0.32024(11) -0.5117(3) 1.6518(2) 0.0205(7) Uani 1 1 d . . .
C31 C 0.29139(11) -0.4291(3) 1.6276(2) 0.0215(7) Uani 1 1 d . . .
H31A H 0.2659 -0.4376 1.6315 0.026 Uiso 1 1 calc R . .
C32 C 0.29946(10) -0.3344(3) 1.59769(19) 0.0176(7) Uani 1 1 d . . .
H32A H 0.2793 -0.2784 1.5809 0.021 Uiso 1 1 calc R . .
C33 C 0.33552(13) -0.6941(3) 1.6931(2) 0.0356(10) Uani 1 1 d . . .
H33A H 0.3239 -0.7546 1.7108 0.053 Uiso 1 1 calc R . .
H33B H 0.3635 -0.6771 1.7367 0.053 Uiso 1 1 calc R . .
H33C H 0.3374 -0.7132 1.6421 0.053 Uiso 1 1 calc R . .
C34 C 0.44469(10) 0.1194(2) 1.82069(19) 0.0160(7) Uani 1 1 d . . .
C35 C 0.41971(10) 0.1140(3) 1.8623(2) 0.0188(7) Uani 1 1 d . . .
H35A H 0.3905 0.1020 1.8312 0.023 Uiso 1 1 calc R . .
C36 C 0.43638(11) 0.1257(3) 1.9469(2) 0.0202(7) Uani 1 1 d . . .
H36A H 0.4187 0.1231 1.9738 0.024 Uiso 1 1 calc R . .
C37 C 0.47915(11) 0.1414(3) 1.99281(19) 0.0188(7) Uani 1 1 d . . .
C38 C 0.50483(10) 0.1456(3) 1.95320(19) 0.0197(7) Uani 1 1 d . . .
H38A H 0.5341 0.1561 1.9848 0.024 Uiso 1 1 calc R . .
C39 C 0.48793(10) 0.1348(3) 1.8683(2) 0.0186(7) Uani 1 1 d . . .
H39A H 0.5057 0.1378 1.8418 0.022 Uiso 1 1 calc R . .
C40 C 0.47367(13) 0.1469(4) 2.1198(2) 0.0459(12) Uani 1 1 d . . .
H40A H 0.4914 0.1523 2.1797 0.069 Uiso 1 1 calc R . .
H40B H 0.4591 0.0778 2.1071 0.069 Uiso 1 1 calc R . .
H40C H 0.4531 0.2051 2.1018 0.069 Uiso 1 1 calc R . .
C41 C 0.40929(10) 0.4107(3) 1.45400(18) 0.0183(7) Uani 1 1 d . . .
C44 C 0.43188(12) 0.5990(3) 1.4021(2) 0.0277(8) Uani 1 1 d . . .
H44A H 0.4421 0.6638 1.3902 0.033 Uiso 1 1 calc R A 1
C42 C 0.3940(3) 0.5068(7) 1.4650(5) 0.0221(18) Uani 0.54 1 d P B 1
H42A H 0.3754 0.5088 1.4899 0.027 Uiso 0.54 1 calc PR B 1
C43 C 0.4053(3) 0.6002(8) 1.4404(5) 0.028(2) Uani 0.54 1 d P B 1
H43A H 0.3950 0.6666 1.4495 0.034 Uiso 0.54 1 calc PR B 1
C45 C 0.4428(3) 0.5009(6) 1.3820(5) 0.0306(17) Uani 0.54 1 d P B 1
H45A H 0.4580 0.4982 1.3500 0.037 Uiso 0.54 1 calc PR B 1
C46 C 0.4318(2) 0.4052(5) 1.4083(5) 0.0249(14) Uani 0.54 1 d P B 1
H46A H 0.4397 0.3379 1.3949 0.030 Uiso 0.54 1 calc PR B 1
C47 C 0.3824(3) 0.4975(8) 1.4249(5) 0.020(2) Uani 0.46 1 d P B 2
H47A H 0.3552 0.4931 1.4218 0.024 Uiso 0.46 1 calc PR B 2
C48 C 0.3947(4) 0.5904(9) 1.4002(6) 0.027(2) Uani 0.46 1 d P B 2
H48A H 0.3759 0.6493 1.3815 0.032 Uiso 0.46 1 calc PR B 2
C49 C 0.4622(3) 0.5164(7) 1.4374(6) 0.033(2) Uani 0.46 1 d P B 2
H49A H 0.4896 0.5246 1.4420 0.040 Uiso 0.46 1 calc PR B 2
C50 C 0.4512(3) 0.4247(7) 1.4648(6) 0.031(2) Uani 0.46 1 d P B 2
H50A H 0.4715 0.3704 1.4909 0.037 Uiso 0.46 1 calc PR B 2
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
Te1 C1 2.066(3) . ?
Te1 C4 2.075(3) . ?
Te1 N1 2.558(3) . ?
O1 C30 1.368(4) . ?
O1 C33 1.421(4) . ?
O2 C37 1.368(4) . ?
O2 C40 1.435(4) . ?
N1 C6 1.354(4) . ?
N1 C9 1.375(4) . ?
N2 C14 1.389(4) . ?
N2 C11 1.389(4) . ?
N3 C19 1.348(4) . ?
N3 C16 1.368(4) . ?
C1 C20 1.386(5) . ?
C1 C2 1.434(4) . ?
C2 C3 1.375(5) . ?
C3 C4 1.443(4) . ?
C4 C5 1.394(5) . ?
C5 C6 1.442(4) . ?
C5 C21 1.476(4) . ?
C6 C7 1.454(5) . ?
C7 C8 1.353(4) . ?
C8 C9 1.465(5) . ?
C9 C10 1.397(4) . ?
C10 C11 1.429(5) . ?
C10 C27 1.493(4) . ?
C11 C12 1.417(4) . ?
C12 C13 1.360(5) . ?
C13 C14 1.428(4) . ?
C14 C15 1.422(4) . ?
C15 C16 1.413(4) . ?
C15 C34 1.495(4) . ?
C16 C17 1.456(4) . ?
C17 C18 1.363(4) . ?
C18 C19 1.447(4) . ?
C19 C20 1.439(4) . ?
C20 C41 1.503(4) . ?
C21 C22 1.399(5) . ?
C21 C26 1.401(5) . ?
C22 C23 1.385(5) . ?
C23 C24 1.380(5) . ?
C24 C25 1.389(5) . ?
C25 C26 1.389(5) . ?
C27 C28 1.376(5) . ?
C27 C32 1.394(4) . ?
C28 C29 1.388(5) . ?
C29 C30 1.374(5) . ?
C30 C31 1.382(5) . ?
C31 C32 1.382(4) . ?
C34 C35 1.397(4) . ?
C34 C39 1.404(5) . ?
C35 C36 1.375(4) . ?
C36 C37 1.387(5) . ?
C37 C38 1.390(5) . ?
C38 C39 1.377(4) . ?
C41 C42 1.369(10) . ?
C41 C47 1.385(11) . ?
C41 C46 1.386(7) . ?
C41 C50 1.431(9) . ?
C44 C48 1.316(12) . ?
C44 C45 1.382(8) . ?
C44 C43 1.399(11) . ?
C44 C49 1.422(9) . ?
C42 C43 1.372(13) . ?
C45 C46 1.404(9) . ?
C47 C48 1.380(15) . ?
C49 C50 1.369(11) . ?
