#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100716.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_7100716
loop_
_publ_author_name
'Qing-Yun Chen'
'Chao Liu'
'Dong-Mei Shen'
_publ_section_title
;
Unexpected bromination ring opening of
tetraarylporphyrins
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514767k
_journal_year                    2006
_chemical_formula_sum            'C49 H34 Br9 N4 O3.5 Zn'
_chemical_formula_weight         1519.36
_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                 102.3100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.0250(16)
_cell_length_b                   14.0764(8)
_cell_length_c                   26.7094(15)
_cell_measurement_temperature    293(2)
_cell_volume                     10294.4(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.961
_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_original_formula_sum        'C49 H34 Br9 N4 O3.50 Zn'
_cod_database_code               7100716
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
Zn Zn 0.18691(3) 0.42338(6) 0.08696(3) 0.0366(2) Uani 1 1 d . . .
Br1 Br 0.20916(3) 0.26405(6) 0.19936(4) 0.0629(3) Uani 1 1 d . . .
Br2 Br 0.29893(4) 0.36438(8) 0.29844(4) 0.0901(4) Uani 1 1 d . . .
Br3 Br 0.35037(3) 0.55911(7) 0.25113(3) 0.0650(3) Uani 1 1 d . . .
Br4 Br 0.32377(4) 0.69343(7) 0.02275(4) 0.0829(4) Uani 1 1 d . . .
Br5 Br 0.25515(4) 0.59146(7) -0.08627(4) 0.0752(3) Uani 1 1 d . . .
Br6 Br 0.15608(4) 0.19872(7) -0.10624(4) 0.0775(3) Uani 1 1 d . . .
Br7 Br 0.10793(4) 0.07090(7) -0.02147(4) 0.0739(3) Uani 1 1 d . . .
Br8 Br 0.05061(3) 0.21747(7) 0.18427(4) 0.0622(3) Uani 1 1 d . . .
Br9 Br 0.05687(3) 0.45220(7) 0.22677(4) 0.0669(3) Uani 1 1 d . . .
O1 O 0.15711(17) 0.5722(3) 0.1127(2) 0.0440(13) Uani 1 1 d . . .
O2 O 0.20869(18) 0.3910(4) -0.08221(19) 0.0489(14) Uani 1 1 d . . .
O3 O 0.1343(2) 0.6073(4) 0.1903(2) 0.0595(16) Uani 1 1 d . . .
O4 O 0.5000 0.469(2) 0.2500 0.202(18) Uiso 1 2 d SD . .
N1 N 0.2436(2) 0.4159(4) 0.1485(2) 0.0376(15) Uani 1 1 d . . .
N2 N 0.2310(2) 0.4812(4) 0.0460(2) 0.0370(15) Uani 1 1 d . . .
N3 N 0.15868(19) 0.3325(4) 0.0297(2) 0.0364(15) Uani 1 1 d . . .
N4 N 0.1250(2) 0.4029(4) 0.1105(2) 0.0387(15) Uani 1 1 d . . .
C1 C 0.2473(3) 0.3692(5) 0.1918(3) 0.0417(19) Uani 1 1 d . . .
C2 C 0.2829(3) 0.4091(6) 0.2313(3) 0.047(2) Uani 1 1 d . . .
C3 C 0.3022(3) 0.4838(5) 0.2105(3) 0.0395(19) Uani 1 1 d . . .
C4 C 0.2784(2) 0.4899(5) 0.1580(3) 0.0318(17) Uani 1 1 d . . .
C5 C 0.2883(2) 0.5500(5) 0.1196(3) 0.0332(17) Uani 1 1 d . . .
C6 C 0.2674(2) 0.5455(5) 0.0664(3) 0.0360(18) Uani 1 1 d . . .
C7 C 0.2792(3) 0.5957(5) 0.0240(3) 0.043(2) Uani 1 1 d . . .
C8 C 0.2528(3) 0.5544(5) -0.0196(3) 0.043(2) Uani 1 1 d . . .
C9 C 0.2234(2) 0.4843(5) -0.0050(3) 0.0366(18) Uani 1 1 d . . .
C10 C 0.1873(3) 0.4194(5) -0.0413(3) 0.0403(19) Uani 1 1 d . . .
C11 C 0.1694(2) 0.3315(5) -0.0165(3) 0.0371(18) Uani 1 1 d . . .
C12 C 0.1527(3) 0.2454(6) -0.0414(3) 0.046(2) Uani 1 1 d . . .
C13 C 0.1324(3) 0.1936(5) -0.0075(3) 0.048(2) Uani 1 1 d . . .
C14 C 0.1335(2) 0.2512(5) 0.0376(3) 0.0358(18) Uani 1 1 d . . .
C15 C 0.1097(2) 0.2409(5) 0.0781(3) 0.0346(18) Uani 1 1 d . . .
C16 C 0.1052(2) 0.3114(5) 0.1139(3) 0.0374(18) Uani 1 1 d . . .
C17 C 0.0802(2) 0.3148(5) 0.1536(3) 0.0375(19) Uani 1 1 d . . .
C18 C 0.0842(3) 0.4062(6) 0.1736(3) 0.0413(19) Uani 1 1 d . . .
C19 C 0.1108(2) 0.4579(5) 0.1448(3) 0.0389(19) Uani 1 1 d . . .
C20 C 0.1206(3) 0.5625(5) 0.1422(3) 0.044(2) Uani 1 1 d . . .
C21 C 0.3291(3) 0.6194(5) 0.1346(3) 0.042(2) Uani 1 1 d . . .
C22 C 0.3202(3) 0.7073(6) 0.1522(3) 0.056(2) Uani 1 1 d . . .
H22 H 0.2884 0.7252 0.1530 0.067 Uiso 1 1 calc R . .
C23 C 0.3586(4) 0.7700(6) 0.1690(4) 0.077(3) Uani 1 1 d . . .
H23 H 0.3527 0.8299 0.1810 0.092 Uiso 1 1 calc R . .
C24 C 0.4043(4) 0.7435(8) 0.1676(4) 0.083(3) Uani 1 1 d . . .
H24 H 0.4300 0.7853 0.1791 0.099 Uiso 1 1 calc R . .
C25 C 0.4137(3) 0.6555(7) 0.1496(4) 0.071(3) Uani 1 1 d . . .
H25 H 0.4454 0.6395 0.1474 0.085 Uiso 1 1 calc R . .
C26 C 0.3773(3) 0.5924(6) 0.1353(3) 0.053(2) Uani 1 1 d . . .
H26 H 0.3841 0.5311 0.1259 0.064 Uiso 1 1 calc R . .
C27 C 0.1417(3) 0.4772(6) -0.0644(3) 0.043(2) Uani 1 1 d . . .
C28 C 0.1243(3) 0.5497(6) -0.0391(4) 0.066(3) Uani 1 1 d . . .
H28 H 0.1426 0.5678 -0.0073 0.079 Uiso 1 1 calc R . .
C29 C 0.0815(4) 0.5971(8) -0.0580(5) 0.093(4) Uani 1 1 d . . .
H29 H 0.0712 0.6466 -0.0397 0.111 Uiso 1 1 calc R . .
C30 C 0.0553(4) 0.5707(9) -0.1027(5) 0.089(4) Uani 1 1 d . . .
H30 H 0.0261 0.6021 -0.1157 0.107 Uiso 1 1 calc R . .
C31 C 0.0698(4) 0.4971(9) -0.1313(4) 0.084(3) Uani 1 1 d . . .
H31 H 0.0503 0.4795 -0.1627 0.100 Uiso 1 1 calc R . .
C32 C 0.1127(3) 0.4517(7) -0.1127(4) 0.069(3) Uani 1 1 d . . .
H32 H 0.1231 0.4036 -0.1317 0.083 Uiso 1 1 calc R . .
C33 C 0.0824(3) 0.1502(5) 0.0812(3) 0.0401(19) Uani 1 1 d . . .
C34 C 0.1067(3) 0.0717(7) 0.1037(4) 0.070(3) Uani 1 1 d . . .
H34 H 0.1402 0.0742 0.1171 0.084 Uiso 1 1 calc R . .
C35 C 0.0807(5) -0.0126(7) 0.1064(4) 0.092(4) Uani 1 1 d . . .
H35 H 0.0966 -0.0663 0.1220 0.110 Uiso 1 1 calc R . .
C36 C 0.0318(5) -0.0146(9) 0.0858(5) 0.115(5) Uani 1 1 d . . .
H36 H 0.0141 -0.0698 0.0877 0.138 Uiso 1 1 calc R . .
C37 C 0.0087(4) 0.0641(10) 0.0623(4) 0.095(4) Uani 1 1 d . . .
H37 H -0.0244 0.0615 0.0472 0.114 Uiso 1 1 calc R . .
C38 C 0.0339(3) 0.1458(6) 0.0609(3) 0.059(2) Uani 1 1 d . . .
H38 H 0.0177 0.1996 0.0458 0.070 Uiso 1 1 calc R . .
C39 C 0.0726(3) 0.6102(6) 0.1149(4) 0.049(2) Uani 1 1 d . . .
C40 C 0.0516(3) 0.5814(6) 0.0655(4) 0.070(3) Uani 1 1 d . . .
H40 H 0.0674 0.5347 0.0505 0.084 Uiso 1 1 calc R . .
C41 C 0.0091(4) 0.6176(8) 0.0378(5) 0.095(4) Uani 1 1 d . . .
H41 H -0.0035 0.5988 0.0042 0.114 Uiso 1 1 calc R . .
C42 C -0.0148(4) 0.6850(11) 0.0627(7) 0.114(5) Uani 1 1 d . . .
H42 H -0.0444 0.7107 0.0454 0.137 Uiso 1 1 calc R . .
C43 C 0.0045(5) 0.7131(9) 0.1114(6) 0.114(5) Uani 1 1 d . . .
H43 H -0.0120 0.7576 0.1272 0.137 Uiso 1 1 calc R . .
C44 C 0.0487(4) 0.6761(7) 0.1380(4) 0.083(3) Uani 1 1 d . . .
H44 H 0.0619 0.6961 0.1713 0.100 Uiso 1 1 calc R . .
C45 C 0.2531(3) 0.3429(6) -0.0674(3) 0.062(2) Uani 1 1 d . . .
H45A H 0.2783 0.3872 -0.0528 0.092 Uiso 1 1 calc R . .
H45B H 0.2613 0.3130 -0.0967 0.092 Uiso 1 1 calc R . .
H45C H 0.2503 0.2955 -0.0423 0.092 Uiso 1 1 calc R . .
C46 C 0.1772(3) 0.5669(7) 0.2232(4) 0.075(3) Uani 1 1 d . . .
H46A H 0.1710 0.5017 0.2303 0.112 Uiso 1 1 calc R . .
H46B H 0.1849 0.6019 0.2548 0.112 Uiso 1 1 calc R . .
H46C H 0.2043 0.5703 0.2065 0.112 Uiso 1 1 calc R . .
C47 C 0.1702(3) 0.6674(6) 0.1021(4) 0.073(3) Uani 1 1 d . . .
H47A H 0.1421 0.6998 0.0828 0.109 Uiso 1 1 calc R . .
H47B H 0.1953 0.6658 0.0826 0.109 Uiso 1 1 calc R . .
H47C H 0.1821 0.7003 0.1338 0.109 Uiso 1 1 calc R . .
C48 C 0.4635(4) 0.4015(19) 0.2388(17) 0.23(2) Uiso 1 1 d D . .
C49 C 0.4487(11) 0.3055(19) 0.2309(14) 0.182(18) Uiso 1 1 d 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
Zn N4 1.988(6) . ?
Zn N2 1.990(6) . ?
Zn N3 2.021(6) . ?
Zn N1 2.031(6) . ?
Zn O1 2.409(5) . ?
Br1 C1 1.862(8) . ?
Br2 C2 1.863(8) . ?
Br3 C3 1.870(7) . ?
Br4 C7 1.863(7) . ?
Br5 C8 1.870(7) . ?
Br6 C12 1.872(8) . ?
Br7 C13 1.866(7) . ?
Br8 C17 1.876(7) . ?
Br9 C18 1.867(7) . ?
O1 C20 1.426(9) . ?
O1 C47 1.434(8) . ?
O2 C45 1.399(8) . ?
O2 C10 1.411(8) . ?
O3 C20 1.409(9) . ?
O3 C46 1.446(9) . ?
O4 C48 1.380(18) . ?
O4 C48 1.380(18) 2_655 ?
N1 C1 1.316(8) . ?
N1 C4 1.412(8) . ?
N2 C9 1.334(9) . ?
N2 C6 1.386(8) . ?
N3 C11 1.329(8) . ?
N3 C14 1.384(8) . ?
N4 C19 1.325(9) . ?
N4 C16 1.413(8) . ?
C1 C2 1.404(10) . ?
C2 C3 1.357(10) . ?
C3 C4 1.421(9) . ?
C4 C5 1.402(9) . ?
C5 C6 1.419(9) . ?
C5 C21 1.494(9) . ?
C6 C7 1.431(10) . ?
C7 C8 1.370(10) . ?
C8 C9 1.394(9) . ?
C9 C10 1.543(10) . ?
C10 C27 1.530(10) . ?
C10 C11 1.538(10) . ?
C11 C12 1.413(10) . ?
C12 C13 1.379(10) . ?
C13 C14 1.446(10) . ?
C14 C15 1.395(10) . ?
C15 C16 1.401(10) . ?
C15 C33 1.501(9) . ?
C16 C17 1.392(10) . ?
C17 C18 1.389(10) . ?
C18 C19 1.386(10) . ?
C19 C20 1.502(10) . ?
C20 C39 1.541(10) . ?
C21 C22 1.365(10) . ?
C21 C26 1.399(10) . ?
C22 C23 1.390(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.341(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.344(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.370(11) . ?
C27 C32 1.416(11) . ?
C28 C29 1.371(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.314(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.398(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.359(12) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.352(9) . ?
C33 C34 1.369(11) . ?
C34 C35 1.402(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.365(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.365(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.355(12) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C44 1.366(11) . ?
C39 C40 1.384(12) . ?
C40 C41 1.360(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.407(17) . ?
C41 H41 0.9300 . ?
C42 C43 1.358(17) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(15) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.416(18) . ?
