#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/04/4060413.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_4060413
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C28 H21 Br2 N9 O6 Re2'
_chemical_formula_weight         1111.76
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.914(3)
_cell_angle_beta                 93.987(3)
_cell_angle_gamma                108.683(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3267(18)
_cell_length_b                   13.334(2)
_cell_length_c                   14.442(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1917.8(5)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.925
_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_database_code               4060413
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
Re1 Re 0.29151(2) 0.11891(2) 0.151689(19) 0.03473(9) Uani 1 1 d . . .
Re2 Re 0.08748(3) 0.61815(3) 0.28790(2) 0.04470(10) Uani 1 1 d . . .
Br1 Br 0.24601(6) -0.01546(6) -0.03673(5) 0.04754(19) Uani 1 1 d . . .
Br2 Br -0.10871(7) 0.61827(7) 0.37534(6) 0.0520(2) Uani 1 1 d . . .
C1 C 0.2184(5) 0.4992(5) 0.4319(4) 0.0298(13) Uani 1 1 d . . .
H1 H 0.2311 0.4654 0.4825 0.036 Uiso 1 1 calc R . .
C2 C 0.4001(5) 0.3790(5) 0.1219(4) 0.0313(14) Uani 1 1 d . . .
H2 H 0.4267 0.4399 0.0931 0.038 Uiso 1 1 calc R . .
C3 C 0.3298(5) 0.5050(5) 0.3782(4) 0.0275(13) Uani 1 1 d . . .
C4 C 0.4501(5) 0.5705(5) 0.4328(4) 0.0293(13) Uani 1 1 d . . .
H4 H 0.4615 0.6160 0.5011 0.035 Uiso 1 1 calc R . .
C5 C 0.5553(6) 0.5708(5) 0.3887(5) 0.0350(15) Uani 1 1 d . . .
H5 H 0.6384 0.6166 0.4266 0.042 Uiso 1 1 calc R . .
C6 C 0.5386(6) 0.5047(5) 0.2904(5) 0.0362(15) Uani 1 1 d . . .
H6 H 0.6103 0.5032 0.2603 0.043 Uiso 1 1 calc R . .
C7 C 0.4168(5) 0.4398(5) 0.2344(4) 0.0270(13) Uani 1 1 d . . .
C8 C 0.3134(6) 0.4408(5) 0.2792(4) 0.0302(13) Uani 1 1 d . . .
H8 H 0.2300 0.3966 0.2412 0.036 Uiso 1 1 calc R . .
C11 C 0.5868(6) 0.3406(7) 0.0546(5) 0.0497(19) Uani 1 1 d . . .
H11 H 0.6181 0.4032 0.0336 0.060 Uiso 1 1 calc R . .
C12 C 0.6370(6) 0.2610(7) 0.0498(6) 0.056(2) Uani 1 1 d . . .
H12 H 0.7124 0.2578 0.0261 0.067 Uiso 1 1 calc R . .
C13 C 0.5600(7) 0.1848(6) 0.0853(6) 0.053(2) Uani 1 1 d . . .
H13 H 0.5729 0.1188 0.0881 0.063 Uiso 1 1 calc R . .
C21 C 0.1865(6) 0.3421(6) 0.0279(5) 0.0374(15) Uani 1 1 d . . .
H21 H 0.2077 0.4072 0.0098 0.045 Uiso 1 1 calc R . .
C22 C 0.0699(7) 0.2634(6) 0.0115(5) 0.0462(18) Uani 1 1 d . . .
H22 H -0.0068 0.2619 -0.0209 0.055 Uiso 1 1 calc R . .
C23 C 0.0831(6) 0.1853(6) 0.0508(5) 0.0397(16) Uani 1 1 d . . .
H23 H 0.0153 0.1202 0.0493 0.048 Uiso 1 1 calc R . .
C31 C 0.2692(6) 0.6722(6) 0.5843(5) 0.0455(18) Uani 1 1 d . . .
H31 H 0.2937 0.6442 0.6322 0.055 Uiso 1 1 calc R . .
C32 C 0.2800(7) 0.7810(6) 0.6012(6) 0.059(2) Uani 1 1 d . . .
H32 H 0.3128 0.8437 0.6629 0.071 Uiso 1 1 calc R . .
C33 C 0.2335(8) 0.7825(6) 0.5103(7) 0.061(2) Uani 1 1 d . . .
H33 H 0.2293 0.8481 0.4997 0.073 Uiso 1 1 calc R . .
C41 C 0.0440(6) 0.3118(5) 0.3501(5) 0.0411(16) Uani 1 1 d . . .
H41 H 0.0666 0.2738 0.3898 0.049 Uiso 1 1 calc R . .
C42 C -0.0464(7) 0.2641(7) 0.2665(5) 0.055(2) Uani 1 1 d . . .
H42 H -0.0992 0.1861 0.2354 0.066 Uiso 1 1 calc R . .
C43 C -0.0463(6) 0.3516(7) 0.2359(5) 0.0471(18) Uani 1 1 d . . .
H43 H -0.1035 0.3428 0.1800 0.057 Uiso 1 1 calc R . .
C51 C 0.1329(7) 0.0322(6) 0.1726(5) 0.0476(18) Uani 1 1 d . . .
C52 C 0.3687(7) 0.0274(7) 0.1915(6) 0.055(2) Uani 1 1 d . . .
C53 C 0.3220(6) 0.2115(6) 0.2878(5) 0.0382(15) Uani 1 1 d . . .
C61 C -0.0217(8) 0.5567(9) 0.1592(7) 0.068(3) Uani 1 1 d . . .
C62 C 0.1177(9) 0.7683(9) 0.2912(8) 0.076(3) Uani 1 1 d . . .
C63 C 0.2282(7) 0.6202(7) 0.2220(6) 0.056(2) Uani 1 1 d . . .
N11 N 0.4633(5) 0.2170(4) 0.1155(4) 0.0373(13) Uani 1 1 d . . .
N12 N 0.4817(5) 0.3135(4) 0.0957(4) 0.0344(12) Uani 1 1 d . . .
N21 N 0.2047(4) 0.2139(4) 0.0913(4) 0.0294(11) Uani 1 1 d . . .
N22 N 0.2684(4) 0.3104(4) 0.0754(3) 0.0300(11) Uani 1 1 d . . .
N31 N 0.1952(5) 0.6771(5) 0.4389(4) 0.0409(13) Uani 1 1 d . . .
N32 N 0.2169(4) 0.6103(4) 0.4865(4) 0.0316(12) Uani 1 1 d . . .
N41 N 0.0432(4) 0.4499(5) 0.2936(4) 0.0338(12) Uani 1 1 d . . .
N42 N 0.0964(4) 0.4241(4) 0.3664(4) 0.0302(11) Uani 1 1 d . . .
O51 O 0.0366(5) -0.0148(5) 0.1894(4) 0.0701(17) Uani 1 1 d . . .
O52 O 0.4175(6) -0.0258(6) 0.2142(5) 0.089(2) Uani 1 1 d . . .
O53 O 0.3370(5) 0.2625(4) 0.3717(4) 0.0566(14) Uani 1 1 d . . .
O61 O -0.0882(6) 0.5210(7) 0.0836(5) 0.100(3) Uani 1 1 d . . .
O62 O 0.1353(8) 0.8577(7) 0.2910(7) 0.121(3) Uani 1 1 d . . .
O63 O 0.3076(5) 0.6224(5) 0.1776(5) 0.0722(18) Uani 1 1 d . . .
N71 N 0.3977(7) 0.3819(6) -0.1149(5) 0.0628(18) Uiso 0.33 1 d PD A 1
C71 C 0.3214(19) 0.3011(15) -0.1656(15) 0.040(6) Uiso 0.33 1 d PD A 1
C72 C 0.225(3) 0.192(2) -0.227(2) 0.108(11) Uiso 0.33 1 d PD A 1
H72A H 0.2404 0.1700 -0.2957 0.163 Uiso 0.33 1 calc PR A 1
H72B H 0.1408 0.1970 -0.2273 0.163 Uiso 0.33 1 calc PR A 1
H72C H 0.2292 0.1338 -0.2003 0.163 Uiso 0.33 1 calc PR A 1
N72 N 0.3977(7) 0.3819(6) -0.1149(5) 0.0628(18) Uiso 0.33 1 d PD B 2
C73 C 0.360(4) 0.2875(11) -0.152(2) 0.043(8) Uiso 0.33 1 d PD B 2
C74 C 0.293(3) 0.1660(16) -0.199(2) 0.086(9) Uiso 0.33 1 d PD B 2
H74A H 0.2157 0.1509 -0.2447 0.129 Uiso 0.33 1 calc PR B 2
H74B H 0.2707 0.1333 -0.1484 0.129 Uiso 0.33 1 calc PR B 2
H74C H 0.3478 0.1315 -0.2372 0.129 Uiso 0.33 1 calc PR B 2
N73 N 0.3977(7) 0.3819(6) -0.1149(5) 0.0628(18) Uiso 0.33 1 d PD C 3
C75 C 0.398(3) 0.2934(15) -0.140(3) 0.070(13) Uiso 0.33 1 d PD C 3
C76 C 0.387(3) 0.1750(18) -0.173(2) 0.079(8) Uiso 0.33 1 d PD C 3
H76A H 0.3208 0.1337 -0.1445 0.118 Uiso 0.33 1 calc PR C 3
H76B H 0.4682 0.1707 -0.1508 0.118 Uiso 0.33 1 calc PR C 3
H76C H 0.3641 0.1409 -0.2461 0.118 Uiso 0.33 1 calc PR C 3
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
Re1 C53 1.889(7) . ?
Re1 C51 1.904(8) . ?
Re1 C52 1.912(8) . ?
Re1 N11 2.173(5) . ?
Re1 N21 2.174(5) . ?
Re1 Br1 2.6330(8) . ?
Re2 C62 1.903(10) . ?
Re2 C63 1.910(8) . ?
Re2 C61 1.923(9) . ?
Re2 N41 2.167(5) . ?
Re2 N31 2.184(6) . ?
Re2 Br2 2.6313(8) . ?
C1 N32 1.442(7) . ?
C1 N42 1.458(7) . ?
C1 C3 1.520(8) . ?
C1 H1 1.0000 . ?
C2 N22 1.449(7) . ?
C2 N12 1.454(8) . ?
C2 C7 1.530(8) . ?
C2 H2 1.0000 . ?
C3 C8 1.371(8) . ?
C3 C4 1.371(8) . ?
C4 C5 1.389(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(8) . ?
C8 H8 0.9500 . ?
C11 C12 1.342(10) . ?
C11 N12 1.364(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(11) . ?
C12 H12 0.9500 . ?
C13 N11 1.350(8) . ?
C13 H13 0.9500 . ?
C21 C22 1.345(9) . ?
C21 N22 1.365(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(9) . ?
C22 H22 0.9500 . ?
C23 N21 1.338(8) . ?
C23 H23 0.9500 . ?
C31 C32 1.353(10) . ?
C31 N32 1.356(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(11) . ?
C32 H32 0.9500 . ?
C33 N31 1.354(9) . ?
C33 H33 0.9500 . ?
C41 C42 1.350(9) . ?
C41 N42 1.353(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(11) . ?
C42 H42 0.9500 . ?
C43 N41 1.327(8) . ?
C43 H43 0.9500 . ?
C51 O51 1.157(8) . ?
C52 O52 1.137(9) . ?
C53 O53 1.150(8) . ?
C61 O61 1.143(9) . ?
C62 O62 1.145(11) . ?
C63 O63 1.138(9) . ?
N11 N12 1.362(7) . ?
N21 N22 1.359(7) . ?
N31 N32 1.356(7) . ?
N41 N42 1.367(7) . ?
N71 C71 1.117(13) . ?
C71 C72 1.455(19) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.446(19) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.453(19) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
