#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/04/4060415.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_4060415
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_moiety
'C54 H42 Br2 N8 O6 Re2), C4 H10 O, 4 (C2 H6 O S)'
_chemical_formula_sum            'C66 H76 Br2 N8 O11 Re2 S4'
_chemical_formula_weight         1817.81
_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                92.3880(10)
_cell_angle_beta                 90.2820(10)
_cell_angle_gamma                112.0980(10)
_cell_formula_units_Z            1
_cell_length_a                   11.9047(6)
_cell_length_b                   12.4073(7)
_cell_length_c                   13.0787(7)
_cell_measurement_temperature    150(2)
_cell_volume                     1787.89(17)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.688
_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               4060415
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 0.265313(9) 0.170242(9) 0.685340(7) 0.01614(4) Uani 1 1 d . . .
Br1 Br 0.28493(3) -0.02486(2) 0.73958(2) 0.02461(7) Uani 1 1 d . . .
C1 C 0.5450(2) 0.2987(2) 0.56658(19) 0.0158(5) Uani 1 1 d . . .
H1 H 0.6277 0.3113 0.5408 0.019 Uiso 1 1 calc R . .
C2 C 0.5165(2) 0.4014(2) 0.53366(19) 0.0163(5) Uani 1 1 d . . .
C3 C 0.5859(3) 0.5118(2) 0.5759(2) 0.0201(5) Uani 1 1 d . . .
H3 H 0.6451 0.5201 0.6278 0.024 Uiso 1 1 calc R . .
C4 C 0.4310(3) 0.3910(2) 0.4572(2) 0.0210(5) Uani 1 1 d . . .
H4 H 0.3837 0.3163 0.4275 0.025 Uiso 1 1 calc R . .
C11 C 0.4924(2) 0.1289(2) 0.4416(2) 0.0179(5) Uani 1 1 d . . .
H11 H 0.5702 0.1471 0.4130 0.021 Uiso 1 1 calc R . .
C12 C 0.3877(3) 0.0383(2) 0.4094(2) 0.0184(5) Uani 1 1 d . . .
C13 C 0.2988(2) 0.0484(2) 0.4744(2) 0.0187(5) Uani 1 1 d . . .
H13 H 0.2159 -0.0026 0.4709 0.022 Uiso 1 1 calc R . .
C14 C 0.3735(3) -0.0564(2) 0.3293(2) 0.0210(5) Uani 1 1 d . . .
H14A H 0.3206 -0.1316 0.3563 0.025 Uiso 1 1 calc R . .
H14B H 0.4541 -0.0603 0.3178 0.025 Uiso 1 1 calc R . .
C15 C 0.3211(3) -0.0429(2) 0.2270(2) 0.0195(5) Uani 1 1 d . . .
C16 C 0.3963(3) 0.0046(3) 0.1463(2) 0.0249(6) Uani 1 1 d . . .
H16 H 0.4818 0.0322 0.1564 0.030 Uiso 1 1 calc R . .
C17 C 0.3483(3) 0.0125(3) 0.0505(3) 0.0331(7) Uani 1 1 d . . .
H17 H 0.4009 0.0452 -0.0041 0.040 Uiso 1 1 calc R . .
C18 C 0.2248(3) -0.0274(3) 0.0353(2) 0.0332(7) Uani 1 1 d . . .
H18 H 0.1919 -0.0225 -0.0298 0.040 Uiso 1 1 calc R . .
C19 C 0.1487(3) -0.0743(3) 0.1147(3) 0.0351(7) Uani 1 1 d . . .
H19 H 0.0633 -0.1009 0.1043 0.042 Uiso 1 1 calc R . .
C20 C 0.1964(3) -0.0830(3) 0.2099(2) 0.0288(6) Uani 1 1 d . . .
H20 H 0.1432 -0.1168 0.2638 0.035 Uiso 1 1 calc R . .
C21 C 0.6562(2) 0.3258(2) 0.7349(2) 0.0184(5) Uani 1 1 d . . .
H21 H 0.7364 0.3570 0.7102 0.022 Uiso 1 1 calc R . .
C22 C 0.6245(2) 0.3060(2) 0.8351(2) 0.0198(5) Uani 1 1 d . . .
C23 C 0.4983(2) 0.2603(2) 0.8325(2) 0.0202(5) Uani 1 1 d . . .
H23 H 0.4497 0.2369 0.8911 0.024 Uiso 1 1 calc R . .
C24 C 0.7089(3) 0.3217(3) 0.9252(2) 0.0265(6) Uani 1 1 d . . .
H24A H 0.7871 0.3854 0.9121 0.032 Uiso 1 1 calc R . .
H24B H 0.7250 0.2495 0.9313 0.032 Uiso 1 1 calc R . .
C25 C 0.6616(3) 0.3493(3) 1.0255(2) 0.0229(6) Uani 1 1 d . . .
C26 C 0.6535(3) 0.2791(3) 1.1077(3) 0.0364(8) Uani 1 1 d . . .
H26 H 0.6733 0.2120 1.0990 0.044 Uiso 1 1 calc R . .
C27 C 0.6169(4) 0.3068(5) 1.2019(3) 0.0576(13) Uani 1 1 d . . .
H27 H 0.6108 0.2581 1.2575 0.069 Uiso 1 1 calc R . .
C28 C 0.5896(4) 0.4029(5) 1.2156(3) 0.0658(16) Uani 1 1 d . . .
H28 H 0.5662 0.4220 1.2811 0.079 Uiso 1 1 calc R . .
C29 C 0.5954(4) 0.4738(4) 1.1347(4) 0.0581(12) Uani 1 1 d . . .
H29 H 0.5753 0.5406 1.1445 0.070 Uiso 1 1 calc R . .
C30 C 0.6311(3) 0.4458(3) 1.0387(3) 0.0361(8) Uani 1 1 d . . .
H30 H 0.6345 0.4932 0.9827 0.043 Uiso 1 1 calc R . .
C31 C 0.2083(3) 0.1913(3) 0.8182(2) 0.0231(6) Uani 1 1 d . . .
C32 C 0.1012(3) 0.0807(3) 0.6431(2) 0.0214(6) Uani 1 1 d . . .
C33 C 0.2446(3) 0.3083(3) 0.6456(2) 0.0231(6) Uani 1 1 d . . .
N11 N 0.3449(2) 0.13904(19) 0.54236(17) 0.0165(4) Uani 1 1 d . . .
N12 N 0.4648(2) 0.18745(19) 0.52119(17) 0.0157(4) Uani 1 1 d . . .
N21 N 0.4538(2) 0.2532(2) 0.73734(17) 0.0173(4) Uani 1 1 d . . .
N22 N 0.55303(19) 0.29327(19) 0.67778(17) 0.0153(4) Uani 1 1 d . . .
O31 O 0.1759(2) 0.2032(2) 0.89931(18) 0.0358(5) Uani 1 1 d . . .
O32 O 0.00181(19) 0.0253(2) 0.62009(19) 0.0327(5) Uani 1 1 d . . .
O33 O 0.2248(2) 0.3869(2) 0.62297(19) 0.0328(5) Uani 1 1 d . . .
S1 S 0.91618(7) 0.34464(7) 0.48802(6) 0.02924(16) Uani 1 1 d D . .
O41 O 0.7916(2) 0.2816(2) 0.5280(2) 0.0466(7) Uani 1 1 d D . .
C41 C 0.8946(4) 0.3797(3) 0.3614(3) 0.0407(8) Uani 1 1 d D . .
H41A H 0.8412 0.3094 0.3230 0.061 Uiso 1 1 calc R . .
H41B H 0.9731 0.4109 0.3280 0.061 Uiso 1 1 calc R . .
H41C H 0.8576 0.4382 0.3632 0.061 Uiso 1 1 calc R . .
C42 C 0.9756(3) 0.2361(3) 0.4554(3) 0.0362(8) Uani 1 1 d D . .
H42A H 0.9885 0.2008 0.5178 0.054 Uiso 1 1 calc R . .
H42B H 1.0529 0.2718 0.4210 0.054 Uiso 1 1 calc R . .
H42C H 0.9180 0.1760 0.4095 0.054 Uiso 1 1 calc R . .
S2A S 0.1783(6) 0.3293(6) 0.1751(5) 0.0752(7) Uani 0.75 1 d PD A 1
O42A O 0.1680(3) 0.3849(4) 0.2714(3) 0.0392(9) Uiso 0.75 1 d PD A 1
C43A C 0.2546(8) 0.2345(7) 0.2027(7) 0.084(2) Uiso 0.75 1 d PD A 1
H43A H 0.3422 0.2791 0.2069 0.126 Uiso 0.75 1 calc PR A 1
H43B H 0.2365 0.1734 0.1481 0.126 Uiso 0.75 1 calc PR A 1
H43C H 0.2271 0.1988 0.2681 0.126 Uiso 0.75 1 calc PR A 1
C44A C 0.0405(7) 0.1975(7) 0.1524(7) 0.083(2) Uiso 0.75 1 d PD A 1
H44A H 0.0290 0.1470 0.2102 0.125 Uiso 0.75 1 calc PR A 1
H44B H 0.0489 0.1556 0.0895 0.125 Uiso 0.75 1 calc PR A 1
H44C H -0.0299 0.2196 0.1453 0.125 Uiso 0.75 1 calc PR A 1
S2B S 0.179(2) 0.3352(19) 0.1667(16) 0.0752(7) Uani 0.25 1 d PD B 2
O42B O 0.1749(10) 0.2456(10) 0.2433(9) 0.044(2) Uiso 0.25 1 d PD B 2
C43B C 0.1569(10) 0.4186(10) 0.2666(8) 0.015(2) Uiso 0.25 1 d PD B 2
H43D H 0.0843 0.3726 0.3034 0.023 Uiso 0.25 1 calc PR B 2
H43E H 0.1465 0.4870 0.2402 0.023 Uiso 0.25 1 calc PR B 2
H43F H 0.2276 0.4437 0.3134 0.023 Uiso 0.25 1 calc PR B 2
C44B C 0.0231(8) 0.2661(8) 0.1234(7) 0.0113(17) Uiso 0.25 1 d PD B 2
H44D H 0.0189 0.2206 0.0595 0.017 Uiso 0.25 1 calc PR B 2
H44E H -0.0104 0.3258 0.1116 0.017 Uiso 0.25 1 calc PR B 2
H44F H -0.0240 0.2145 0.1756 0.017 Uiso 0.25 1 calc PR B 2
O51A O 0.0000 0.5000 1.0000 0.0306(7) Uani 0.50 2 d SP . 3
C51A C 0.0251(6) 0.5131(6) 0.8962(6) 0.0342(15) Uani 0.50 1 d P C 3
H51A H 0.0964 0.5859 0.8881 0.041 Uiso 0.50 1 calc PR C 3
H51B H -0.0448 0.5205 0.8602 0.041 Uiso 0.50 1 calc PR C 3
C52A C 0.0494(4) 0.4158(4) 0.8489(4) 0.0487(10) Uani 0.50 1 d P C 3
H52A H 0.0661 0.4292 0.7762 0.073 Uiso 0.50 1 calc PR C 3
H52B H -0.0215 0.3436 0.8556 0.073 Uiso 0.50 1 calc PR C 3
H52C H 0.1198 0.4092 0.8831 0.073 Uiso 0.50 1 calc PR C 3
O51B O 0.0000 0.5000 1.0000 0.0306(7) Uani 0.50 2 d SP . 4
C51B C 0.0282(6) 0.4042(6) 0.9537(5) 0.0326(14) Uani 0.50 1 d P D 4
H51C H 0.1010 0.4012 0.9885 0.039 Uiso 0.50 1 calc PR D 4
H51D H -0.0402 0.3298 0.9642 0.039 Uiso 0.50 1 calc PR D 4
C52B C 0.0494(4) 0.4158(4) 0.8489(4) 0.0487(10) Uani 0.50 1 d P D 4
H52D H 0.0678 0.3498 0.8212 0.073 Uiso 0.50 1 calc PR D 4
H52E H 0.1182 0.4885 0.8382 0.073 Uiso 0.50 1 calc PR D 4
H52F H -0.0230 0.4172 0.8139 0.073 Uiso 0.50 1 calc PR D 4
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 C31 1.912(3) . ?
Re1 C33 1.912(3) . ?
Re1 C32 1.913(3) . ?
Re1 N21 2.178(2) . ?
Re1 N11 2.186(2) . ?
Re1 Br1 2.6428(3) . ?
C1 N12 1.450(3) . ?
C1 N22 1.463(3) . ?
C1 C2 1.514(4) . ?
C1 H1 1.0000 . ?
C2 C4 1.390(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.382(4) 2_666 ?
C3 H3 0.9500 . ?
C4 C3 1.382(4) 2_666 ?
C4 H4 0.9500 . ?
C11 N12 1.356(3) . ?
C11 C12 1.376(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(4) . ?
C12 C14 1.501(4) . ?
C13 N11 1.343(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.515(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.388(4) . ?
C15 C20 1.390(4) . ?
C16 C17 1.398(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N22 1.350(3) . ?
C21 C22 1.372(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(4) . ?
C22 C24 1.503(4) . ?
C23 N21 1.336(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.506(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.381(5) . ?
C25 C26 1.392(4) . ?
C26 C27 1.382(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.354(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O31 1.153(4) . ?
C32 O32 1.154(4) . ?
C33 O33 1.136(4) . ?
N11 N12 1.360(3) . ?
N21 N22 1.360(3) . ?
S1 O41 1.501(3) . ?
S1 C41 1.771(4) . ?
S1 C42 1.779(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
S2A O42A 1.437(7) . ?
S2A C43A 1.782(9) . ?
S2A C44A 1.842(9) . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
S2B O42B 1.52(2) . ?
S2B C43B 1.714(19) . ?
S2B C44B 1.801(19) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
O51A C51A 1.394(7) . ?
O51A C51A 1.394(7) 2_567 ?
C51A C52A 1.458(8) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
O51B C51B 1.461(7) . ?
O51B C51B 1.461(7) 2_567 ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
