#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/03/4300385.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_4300385
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C48 H50 Br2 Cu2 N8 O2 P2 S2'
_chemical_formula_weight         1183.92
_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                111.129(2)
_cell_angle_beta                 94.595(2)
_cell_angle_gamma                98.537(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0860(14)
_cell_length_b                   10.2025(14)
_cell_length_c                   13.2143(18)
_cell_measurement_temperature    103(2)
_cell_volume                     1241.1(3)
_diffrn_ambient_temperature      103(2)
_exptl_crystal_density_diffrn    1.584
_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               4300385
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
Cu Cu 0.04729(2) 0.40529(3) 0.398577(19) 0.01432(7) Uani 1 1 d . . .
Br Br 0.157485(19) 0.20498(2) 0.403557(17) 0.01717(6) Uani 1 1 d . . .
S S 0.17380(5) 0.60868(5) 0.55096(4) 0.01315(10) Uani 1 1 d . . .
P P 0.03725(5) 0.42062(5) 0.23336(4) 0.01198(10) Uani 1 1 d . . .
O1W O 0.4434(2) 0.4062(2) 0.55206(16) 0.0297(4) Uani 1 1 d . . .
N1 N 0.13291(17) 0.83173(19) 0.49787(14) 0.0162(3) Uani 1 1 d . . .
H1A H 0.1565 0.8966 0.4699 0.019 Uiso 1 1 calc R . .
H1B H 0.0570 0.8288 0.5262 0.019 Uiso 1 1 calc R . .
N2 N 0.32591(17) 0.74646(19) 0.45365(14) 0.0157(3) Uani 1 1 d . . .
H2B H 0.3809 0.6866 0.4521 0.019 Uiso 1 1 calc R . .
N3 N 0.35537(17) 0.85089(19) 0.41097(14) 0.0155(3) Uani 1 1 d . . .
N4 N 0.42695(18) 1.06080(19) 0.32787(15) 0.0175(4) Uani 1 1 d . . .
H4B H 0.3569 1.0737 0.3634 0.021 Uiso 1 1 calc R . .
C1 C 0.21131(19) 0.7390(2) 0.49734(15) 0.0128(4) Uani 1 1 d . . .
C2 C 0.4572(2) 0.8435(2) 0.35753(17) 0.0172(4) Uani 1 1 d . . .
H2A H 0.5068 0.7688 0.3482 0.021 Uiso 1 1 calc R . .
C3 C 0.4943(2) 0.9497(2) 0.31247(17) 0.0162(4) Uani 1 1 d . . .
C4 C 0.5970(2) 0.9685(2) 0.25226(18) 0.0203(4) Uani 1 1 d . . .
H4A H 0.6602 0.9074 0.2285 0.024 Uiso 1 1 calc R . .
C5 C 0.5909(2) 1.0943(3) 0.23266(18) 0.0221(4) Uani 1 1 d . . .
H5A H 0.6492 1.1344 0.1940 0.027 Uiso 1 1 calc R . .
C6 C 0.4845(2) 1.1480(2) 0.28004(18) 0.0213(4) Uani 1 1 d . . .
H6A H 0.4559 1.2324 0.2795 0.026 Uiso 1 1 calc R . .
C11 C -0.0088(2) 0.5873(2) 0.23537(15) 0.0130(4) Uani 1 1 d . . .
C12 C 0.0709(2) 0.6836(2) 0.20112(16) 0.0162(4) Uani 1 1 d . . .
H12A H 0.1475 0.6578 0.1668 0.019 Uiso 1 1 calc R . .
C13 C 0.0385(2) 0.8171(2) 0.21720(17) 0.0189(4) Uani 1 1 d . . .
H13A H 0.0931 0.8819 0.1938 0.023 Uiso 1 1 calc R . .
C14 C -0.0730(2) 0.8556(2) 0.26715(17) 0.0190(4) Uani 1 1 d . . .
H14A H -0.0948 0.9466 0.2781 0.023 Uiso 1 1 calc R . .
C15 C -0.1528(2) 0.7607(2) 0.30130(17) 0.0196(4) Uani 1 1 d . . .
H15A H -0.2295 0.7869 0.3353 0.024 Uiso 1 1 calc R . .
C16 C -0.1209(2) 0.6280(2) 0.28598(17) 0.0174(4) Uani 1 1 d . . .
H16A H -0.1756 0.5641 0.3101 0.021 Uiso 1 1 calc R . .
C21 C -0.0882(2) 0.2773(2) 0.13048(16) 0.0151(4) Uani 1 1 d . . .
C22 C -0.1901(2) 0.2970(3) 0.06273(17) 0.0209(4) Uani 1 1 d . . .
H22A H -0.1988 0.3909 0.0686 0.025 Uiso 1 1 calc R . .
C23 C -0.2800(2) 0.1778(3) -0.01423(19) 0.0290(5) Uani 1 1 d . . .
H23A H -0.3500 0.1910 -0.0601 0.035 Uiso 1 1 calc R . .
C24 C -0.2668(2) 0.0416(3) -0.02349(19) 0.0303(6) Uani 1 1 d . . .
H24A H -0.3277 -0.0388 -0.0759 0.036 Uiso 1 1 calc R . .
C25 C -0.1658(3) 0.0213(3) 0.0429(2) 0.0289(5) Uani 1 1 d . . .
H25A H -0.1568 -0.0729 0.0356 0.035 Uiso 1 1 calc R . .
C26 C -0.0771(2) 0.1385(2) 0.12038(18) 0.0216(4) Uani 1 1 d . . .
H26A H -0.0085 0.1241 0.1667 0.026 Uiso 1 1 calc R . .
C31 C 0.1882(2) 0.4095(2) 0.16566(16) 0.0132(4) Uani 1 1 d . . .
C32 C 0.1818(2) 0.3804(2) 0.05338(16) 0.0173(4) Uani 1 1 d . . .
H32A H 0.0969 0.3653 0.0101 0.021 Uiso 1 1 calc R . .
C33 C 0.2995(2) 0.3737(2) 0.00500(18) 0.0212(4) Uani 1 1 d . . .
H33A H 0.2946 0.3535 -0.0714 0.025 Uiso 1 1 calc R . .
C34 C 0.4231(2) 0.3961(2) 0.06748(19) 0.0234(5) Uani 1 1 d . . .
H34A H 0.5030 0.3910 0.0339 0.028 Uiso 1 1 calc R . .
C35 C 0.4312(2) 0.4261(3) 0.1793(2) 0.0234(5) Uani 1 1 d . . .
H35A H 0.5166 0.4426 0.2223 0.028 Uiso 1 1 calc R . .
C36 C 0.3136(2) 0.4318(2) 0.22799(17) 0.0179(4) Uani 1 1 d . . .
H36A H 0.3189 0.4511 0.3042 0.021 Uiso 1 1 calc R . .
H1W1 H 0.386(3) 0.369(4) 0.521(3) 0.033(10) Uiso 1 1 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
Cu P 2.2398(6) . ?
Cu S 2.3769(6) 2_566 ?
Cu S 2.4039(6) . ?
Cu Br 2.4851(4) . ?
Cu Cu 3.0087(5) 2_566 ?
S C1 1.728(2) . ?
S Cu 2.3769(6) 2_566 ?
P C11 1.820(2) . ?
P C31 1.825(2) . ?
P C21 1.825(2) . ?
O1W H1W1 0.66(3) . ?
N1 C1 1.319(3) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C1 1.337(2) . ?
N2 N3 1.381(2) . ?
N2 H2B 0.8800 . ?
N3 C2 1.288(3) . ?
N4 C6 1.357(3) . ?
N4 C3 1.368(3) . ?
N4 H4B 0.8800 . ?
C2 C3 1.432(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C5 1.407(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.370(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C11 C16 1.399(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.394(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.389(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C22 1.393(3) . ?
C21 C26 1.396(3) . ?
C22 C23 1.403(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.378(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C36 1.393(3) . ?
C31 C32 1.398(3) . ?
C32 C33 1.392(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.389(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.393(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
