#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/05/4020570.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_4020570
loop_
_publ_author_name
'Miłosz Pawlicki'
'Lechosław Latos-Grżyński'
_publ_section_title
;
 O-Confused Oxaporphyrin-An Intermediate in
 Formation of 3-Substituted 2-Oxa-21-Carbaporphyrins
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9123
_journal_page_last               9130
_journal_paper_doi               10.1021/jo051141s
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C49.5 H30 Ag N3 O2'
_chemical_formula_weight         806.64
_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                73.36(3)
_cell_angle_beta                 72.13(3)
_cell_angle_gamma                85.90(3)
_cell_formula_units_Z            2
_cell_length_a                   9.873(2)
_cell_length_b                   13.001(3)
_cell_length_c                   15.530(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1817.5(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.474
_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        'C49.50 H30 Ag N3 O2'
_cod_database_code               4020570
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.06600(4) -0.35679(3) 0.04525(3) 0.03324(14) Uani 1 d . . .
N1 N -0.0485(4) -0.2468(3) 0.1055(3) 0.0355(10) Uani 1 d . . .
N2 N 0.1902(4) -0.4654(3) -0.0144(3) 0.0328(9) Uani 1 d . . .
N3 N 0.0208(4) -0.2835(3) -0.0774(3) 0.0317(9) Uani 1 d . . .
O1 O 0.2429(5) -0.5237(4) 0.2638(3) 0.0713(13) Uani 1 d . . .
C3 C 0.1656(5) -0.4416(5) 0.3041(3) 0.0419(13) Uani 1 d . . .
O2 O 0.1842(8) -0.4543(6) 0.3799(5) 0.0512(19) Uani 0.50 d P . .
C1 C 0.2092(5) -0.5080(4) 0.1775(3) 0.0347(11) Uani 1 d . . .
C4 C 0.0879(5) -0.3820(4) 0.2422(3) 0.0345(11) Uani 1 d . . .
C5 C 0.0024(5) -0.2972(4) 0.2596(3) 0.0401(12) Uani 1 d . . .
C6 C -0.0677(5) -0.2394(4) 0.1954(3) 0.0355(12) Uani 1 d . . .
C7 C -0.1701(6) -0.1557(4) 0.2119(4) 0.0459(14) Uani 1 d . . .
H7 H -0.2023 -0.1344 0.2670 0.055 Uiso 1 calc R . .
C8 C -0.2108(5) -0.1137(4) 0.1322(4) 0.0376(12) Uani 1 d . . .
H8 H -0.2766 -0.0599 0.1235 0.045 Uiso 1 calc R . .
C9 C -0.1319(5) -0.1692(4) 0.0644(3) 0.0348(12) Uani 1 d . . .
C10 C -0.1350(5) -0.1393(4) -0.0283(3) 0.0342(11) Uani 1 d . . .
C11 C -0.0548(5) -0.1902(4) -0.0954(3) 0.0312(10) Uani 1 d . . .
C12 C -0.0300(5) -0.1492(4) -0.1961(4) 0.0410(12) Uani 1 d . . .
H12 H -0.0675 -0.0870 -0.2270 0.049 Uiso 1 calc R . .
C13 C 0.0583(5) -0.2184(4) -0.2373(3) 0.0378(12) Uani 1 d . . .
H13 H 0.0917 -0.2124 -0.3015 0.045 Uiso 1 calc R . .
C14 C 0.0906(5) -0.3026(4) -0.1637(3) 0.0314(11) Uani 1 d . . .
C15 C 0.1771(5) -0.3889(4) -0.1781(3) 0.0331(11) Uani 1 d . . .
C16 C 0.2146(5) -0.4671(4) -0.1068(3) 0.0302(10) Uani 1 d . . .
C17 C 0.2937(5) -0.5622(3) -0.1190(3) 0.0305(10) Uani 1 d . . .
H17 H 0.3237 -0.5838 -0.1739 0.037 Uiso 1 calc R . .
C18 C 0.3164(5) -0.6143(4) -0.0358(3) 0.0307(10) Uani 1 d . . .
H18 H 0.3628 -0.6793 -0.0235 0.037 Uiso 1 calc R . .
C19 C 0.2580(5) -0.5538(4) 0.0297(3) 0.0313(11) Uani 1 d . . .
C20 C 0.2726(5) -0.5747(4) 0.1190(3) 0.0328(11) Uani 1 d . . .
C21 C 0.1158(4) -0.4227(3) 0.1653(3) 0.0254(9) Uani 1 d . . .
C22 C -0.0119(6) -0.2608(4) 0.3457(4) 0.0397(12) Uani 1 d . . .
C23 C -0.0947(7) -0.3153(5) 0.4334(4) 0.0591(16) Uani 1 d . . .
H23 H -0.1443 -0.3771 0.4412 0.071 Uiso 1 calc R . .
C24 C -0.1053(7) -0.2783(5) 0.5116(4) 0.0666(18) Uani 1 d . . .
H24 H -0.1639 -0.3146 0.5706 0.080 Uiso 1 calc R . .
C25 C -0.0303(7) -0.1897(5) 0.5015(4) 0.0594(16) Uani 1 d . . .
H25 H -0.0368 -0.1658 0.5536 0.071 Uiso 1 calc R . .
C26 C 0.0550(7) -0.1357(5) 0.4139(5) 0.0671(19) Uani 1 d . . .
H26 H 0.1067 -0.0752 0.4068 0.081 Uiso 1 calc R . .
C27 C 0.0647(6) -0.1708(5) 0.3360(4) 0.0560(16) Uani 1 d . . .
H27 H 0.1227 -0.1338 0.2769 0.067 Uiso 1 calc R . .
C28 C -0.2229(5) -0.0459(4) -0.0603(3) 0.0364(12) Uani 1 d . . .
C29 C -0.3255(5) -0.0569(4) -0.1027(4) 0.0374(12) Uani 1 d . . .
H29 H -0.3412 -0.1236 -0.1092 0.045 Uiso 1 calc R . .
C30 C -0.4034(5) 0.0298(4) -0.1349(4) 0.0405(12) Uani 1 d . . .
H30 H -0.4708 0.0213 -0.1632 0.049 Uiso 1 calc R . .
C31 C -0.3821(6) 0.1286(4) -0.1256(4) 0.0413(12) Uani 1 d . . .
C32 C -0.2851(6) 0.1408(4) -0.0819(4) 0.0472(14) Uani 1 d . . .
H32 H -0.2734 0.2072 -0.0734 0.057 Uiso 1 calc R . .
C33 C -0.2046(6) 0.0552(4) -0.0505(4) 0.0438(13) Uani 1 d . . .
H33 H -0.1376 0.0650 -0.0224 0.053 Uiso 1 calc R . .
C34 C -0.4485(9) 0.2230(7) -0.1652(6) 0.100(3) Uani 1 d . . .
H34A H -0.4187 0.2830 -0.1507 0.150 Uiso 1 calc R . .
H34B H -0.5500 0.2139 -0.1395 0.150 Uiso 1 calc R . .
H34C H -0.4218 0.2359 -0.2323 0.150 Uiso 1 calc R . .
C35 C 0.2468(5) -0.3927(4) -0.2775(3) 0.0362(11) Uani 1 d . . .
C36 C 0.1656(6) -0.3995(4) -0.3366(4) 0.0451(13) Uani 1 d . . .
H36 H 0.0673 -0.4085 -0.3123 0.054 Uiso 1 calc R . .
C37 C 0.2326(7) -0.3927(4) -0.4307(4) 0.0499(14) Uani 1 d . . .
H37 H 0.1783 -0.3978 -0.4688 0.060 Uiso 1 calc R . .
C38 C 0.3793(7) -0.3784(5) -0.4693(4) 0.0547(15) Uani 1 d . . .
C39 C 0.4574(6) -0.3757(5) -0.4100(4) 0.0532(15) Uani 1 d . . .
H39 H 0.5560 -0.3692 -0.4340 0.064 Uiso 1 calc R . .
C40 C 0.3929(5) -0.3826(4) -0.3156(4) 0.0430(13) Uani 1 d . . .
H40 H 0.4486 -0.3804 -0.2775 0.052 Uiso 1 calc R . .
C41 C 0.4526(10) -0.3597(6) -0.5732(5) 0.092(3) Uani 1 d . . .
H41A H 0.3838 -0.3641 -0.6043 0.138 Uiso 1 calc R . .
H41B H 0.5234 -0.4132 -0.5826 0.138 Uiso 1 calc R . .
H41C H 0.4972 -0.2897 -0.5988 0.138 Uiso 1 calc R . .
C42 C 0.3596(5) -0.6663(4) 0.1541(3) 0.0319(11) Uani 1 d . . .
C43 C 0.3044(5) -0.7414(4) 0.2415(3) 0.0361(11) Uani 1 d . . .
H43 H 0.2109 -0.7356 0.2771 0.043 Uiso 1 calc R . .
C44 C 0.3857(6) -0.8233(4) 0.2753(4) 0.0406(12) Uani 1 d . . .
H44 H 0.3463 -0.8720 0.3337 0.049 Uiso 1 calc R . .
C45 C 0.5265(6) -0.8356(4) 0.2243(4) 0.0427(13) Uani 1 d . . .
H45 H 0.5816 -0.8912 0.2477 0.051 Uiso 1 calc R . .
C46 C 0.5811(5) -0.7612(4) 0.1370(4) 0.0444(13) Uani 1 d . . .
H46 H 0.6739 -0.7683 0.1009 0.053 Uiso 1 calc R . .
C47 C 0.5008(4) -0.6771(3) 0.1027(3) 0.0389(12) Uani 1 d . . .
H47 H 0.5409 -0.6273 0.0450 0.047 Uiso 1 calc R . .
C100 C 0.5047(4) -0.0828(3) 0.4845(3) 0.45(7) Uani 0.50 d PR . .
C101 C 0.3515(4) -0.0946(3) 0.5126(3) 0.086(5) Uani 0.50 d PR . .
C102 C 0.2752(4) -0.0190(3) 0.5418(3) 0.115(11) Uani 0.50 d PR . .
C103 C 0.3421(4) 0.0675(3) 0.5444(3) 0.165(14) Uani 0.50 d PR . .
C104 C 0.4947(4) 0.0829(3) 0.5161(3) 0.063(5) Uani 0.50 d PR . .
C105 C 0.5768(4) 0.0069(3) 0.4785(3) 0.23(2) Uani 0.50 d PR . .
C106 C 0.7241(4) 0.0191(3) 0.4588(3) 0.56(8) Uani 0.50 d 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
Ag1 C21 2.010(4) . ?
Ag1 N1 2.020(4) . ?
Ag1 N3 2.038(4) . ?
Ag1 N2 2.039(4) . ?
N1 C6 1.381(6) . ?
N1 C9 1.392(6) . ?
N2 C16 1.387(5) . ?
N2 C19 1.400(6) . ?
N3 C11 1.383(6) . ?
N3 C14 1.390(6) . ?
O1 C1 1.434(6) . ?
O1 C3 1.444(7) . ?
C3 O2 1.210(8) . ?
C3 C4 1.434(7) . ?
C1 C21 1.398(6) . ?
C1 C20 1.412(6) . ?
C4 C5 1.377(7) . ?
C4 C21 1.386(6) . ?
C5 C6 1.399(7) . ?
C5 C22 1.506(6) . ?
C6 C7 1.454(7) . ?
C7 C8 1.371(7) . ?
C8 C9 1.445(6) . ?
C9 C10 1.389(7) . ?
C10 C11 1.402(6) . ?
C10 C28 1.497(7) . ?
C11 C12 1.448(7) . ?
C12 C13 1.363(7) . ?
C13 C14 1.436(7) . ?
C14 C15 1.389(7) . ?
C15 C16 1.397(6) . ?
C15 C35 1.498(6) . ?
C16 C17 1.441(6) . ?
C17 C18 1.354(6) . ?
C18 C19 1.421(6) . ?
C19 C20 1.385(6) . ?
C20 C42 1.491(7) . ?
C22 C23 1.369(7) . ?
C22 C27 1.386(7) . ?
C23 C24 1.401(8) . ?
C24 C25 1.359(8) . ?
C25 C26 1.374(9) . ?
C26 C27 1.386(7) . ?
C28 C33 1.397(6) . ?
C28 C29 1.401(7) . ?
C29 C30 1.380(7) . ?
C30 C31 1.371(7) . ?
C31 C32 1.372(7) . ?
C31 C34 1.420(9) . ?
C32 C33 1.381(8) . ?
C35 C40 1.381(7) . ?
C35 C36 1.414(7) . ?
C36 C37 1.387(7) . ?
C37 C38 1.390(8) . ?
C38 C39 1.379(8) . ?
C38 C41 1.507(8) . ?
C39 C40 1.387(7) . ?
C42 C43 1.398(7) . ?
C42 C47 1.398(6) . ?
C43 C44 1.368(7) . ?
C44 C45 1.396(7) . ?
C45 C46 1.393(7) . ?
C46 C47 1.382(7) . ?
C100 C104 0.009(8) 2_656 ?
C100 C105 1.372(9) 2_656 ?
C100 C105 1.3761 . ?
C100 C101 1.4462 . ?
C100 C103 1.451(8) 2_656 ?
C101 C106 1.289(9) 2_656 ?
C101 C102 1.2957 . ?
C101 C105 1.445(8) 2_656 ?
C101 C104 1.452(8) 2_656 ?
C102 C106 0.009(8) 2_656 ?
C102 C103 1.3614 . ?
C102 C105 1.407(8) 2_656 ?
C103 C105 1.271(9) 2_656 ?
C103 C106 1.362(8) 2_656 ?
C103 C104 1.4452 . ?
C103 C100 1.451(8) 2_656 ?
C104 C100 0.009(8) 2_656 ?
C104 C105 1.376(8) 2_656 ?
C104 C105 1.3787 . ?
C104 C101 1.452(8) 2_656 ?
C105 C103 1.271(9) 2_656 ?
C105 C100 1.372(9) 2_656 ?
C105 C104 1.376(8) 2_656 ?
C105 C106 1.4021 . ?
C105 C102 1.407(8) 2_656 ?
C105 C101 1.445(8) 2_656 ?
C105 C105 1.459(8) 2_656 ?
C106 C102 0.009(8) 2_656 ?
C106 C101 1.289(9) 2_656 ?
C106 C103 1.362(8) 2_656 ?
