#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/03/4300388.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_4300388
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C48 H48 Br2 Cu2 N6 O2 P2 S4'
_chemical_formula_weight         1218.00
_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                103.0470(10)
_cell_angle_beta                 105.4400(10)
_cell_angle_gamma                101.1120(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5213(6)
_cell_length_b                   10.8798(6)
_cell_length_c                   13.7220(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1285.50(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.573
_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               4300388
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 0.05607(3) 0.38952(3) 0.431723(19) 0.04867(7) Uani 1 1 d . . .
Br Br 0.27759(2) 0.31988(2) 0.519270(19) 0.05802(6) Uani 1 1 d . . .
S1 S 0.10399(5) 0.62101(5) 0.46009(4) 0.04442(13) Uani 1 1 d . . .
S2 S 0.77439(8) 1.06910(7) 0.77130(7) 0.0814(2) Uani 1 1 d . . .
P P -0.04326(5) 0.29247(5) 0.25698(4) 0.03764(12) Uani 1 1 d . . .
O1WA O 0.1387(3) 0.9987(2) 0.4739(2) 0.0950(9) Uani 0.723(3) 1 d PD A 1
H1W1 H 0.0761(8) 1.0119(16) 0.5063(8) 0.142 Uiso 0.723(3) 1 d PD A 1
H1W2 H 0.1895(14) 1.0749(9) 0.4797(15) 0.142 Uiso 0.723(3) 1 d PD A 1
O1WB O 0.0478(7) 0.8923(5) 0.4516(5) 0.0950(9) Uani 0.277(3) 1 d PD A 2
H1W3 H -0.0206(13) 0.8202(12) 0.4274(13) 0.142 Uiso 0.277(3) 1 d PD A 2
H1W4 H 0.099(2) 0.892(2) 0.5123(9) 0.142 Uiso 0.277(3) 1 d PD A 2
N1 N 0.3923(2) 0.65366(17) 0.56951(17) 0.0632(6) Uani 1 1 d . . .
H1A H 0.4829 0.7011 0.6051 0.076 Uiso 1 1 calc R . .
H1B H 0.3716 0.5698 0.5559 0.076 Uiso 1 1 calc R . .
N2 N 0.32031(18) 0.83876(16) 0.55806(13) 0.0467(5) Uani 1 1 d . . .
H2B H 0.2528 0.8765 0.5342 0.056 Uiso 1 1 calc R . .
N3 N 0.46510(18) 0.91176(16) 0.61929(13) 0.0473(5) Uani 1 1 d . . .
C1 C 0.2865(2) 0.70875(19) 0.53633(14) 0.0412(5) Uani 1 1 d . . .
C2 C 0.4925(2) 1.0351(2) 0.63126(16) 0.0491(5) Uani 1 1 d . . .
H2A H 0.4173 1.0687 0.5971 0.059 Uiso 1 1 calc R . .
C3 C 0.6376(2) 1.1225(2) 0.69656(16) 0.0492(5) Uani 1 1 d . . .
C4 C 0.6865(3) 1.2573(2) 0.71006(17) 0.0553(6) Uani 1 1 d . . .
H4A H 0.6280 1.3055 0.6781 0.066 Uiso 1 1 calc R . .
C5 C 0.8366(3) 1.3092(3) 0.7789(2) 0.0778(9) Uani 1 1 d . . .
H5A H 0.8895 1.3967 0.7962 0.093 Uiso 1 1 calc R . .
C6 C 0.8953(3) 1.2225(3) 0.8165(2) 0.0822(10) Uani 1 1 d . . .
H6A H 0.9931 1.2430 0.8631 0.099 Uiso 1 1 calc R . .
C11 C -0.1488(2) 0.38389(17) 0.18191(15) 0.0390(5) Uani 1 1 d . . .
C12 C -0.2123(2) 0.47058(18) 0.23530(16) 0.0426(5) Uani 1 1 d . . .
H12A H -0.2029 0.4781 0.3058 0.051 Uiso 1 1 calc R . .
C13 C -0.2894(2) 0.54560(19) 0.18412(18) 0.0515(6) Uani 1 1 d . . .
H13A H -0.3326 0.6025 0.2201 0.062 Uiso 1 1 calc R . .
C14 C -0.3023(3) 0.5365(2) 0.08114(19) 0.0610(7) Uani 1 1 d . . .
H14A H -0.3521 0.5887 0.0475 0.073 Uiso 1 1 calc R . .
C15 C -0.2419(3) 0.4502(3) 0.02730(19) 0.0684(7) Uani 1 1 d . . .
H15A H -0.2533 0.4422 -0.0435 0.082 Uiso 1 1 calc R . .
C16 C -0.1644(3) 0.3752(2) 0.07754(17) 0.0572(6) Uani 1 1 d . . .
H16A H -0.1223 0.3181 0.0407 0.069 Uiso 1 1 calc R . .
C21 C -0.1720(2) 0.12915(18) 0.21460(14) 0.0399(5) Uani 1 1 d . . .
C22 C -0.3215(2) 0.0976(2) 0.15114(18) 0.0553(6) Uani 1 1 d . . .
H22A H -0.3586 0.1600 0.1237 0.066 Uiso 1 1 calc R . .
C23 C -0.4167(3) -0.0276(2) 0.12816(19) 0.0622(7) Uani 1 1 d . . .
H23A H -0.5169 -0.0480 0.0853 0.075 Uiso 1 1 calc R . .
C24 C -0.3642(3) -0.1198(2) 0.16787(19) 0.0617(7) Uani 1 1 d . . .
H24A H -0.4281 -0.2029 0.1522 0.074 Uiso 1 1 calc R . .
C25 C -0.2171(3) -0.0898(2) 0.2309(2) 0.0685(7) Uani 1 1 d . . .
H25A H -0.1809 -0.1529 0.2578 0.082 Uiso 1 1 calc R . .
C26 C -0.1217(3) 0.0342(2) 0.25485(19) 0.0596(6) Uani 1 1 d . . .
H26A H -0.0223 0.0537 0.2987 0.071 Uiso 1 1 calc R . .
C31 C 0.1034(2) 0.27341(18) 0.19582(15) 0.0417(5) Uani 1 1 d . . .
C32 C 0.0835(3) 0.1773(2) 0.10468(18) 0.0580(6) Uani 1 1 d . . .
H32A H -0.0088 0.1142 0.0712 0.070 Uiso 1 1 calc R . .
C33 C 0.2016(3) 0.1744(2) 0.0625(2) 0.0690(7) Uani 1 1 d . . .
H33A H 0.1878 0.1094 0.0010 0.083 Uiso 1 1 calc R . .
C34 C 0.3387(3) 0.2679(2) 0.1120(2) 0.0703(6) Uani 1 1 d . . .
H34A H 0.4172 0.2661 0.0839 0.084 Uiso 1 1 calc R . .
C35 C 0.3588(3) 0.3628(3) 0.2021(2) 0.0713(8) Uani 1 1 d . . .
H35A H 0.4512 0.4258 0.2354 0.086 Uiso 1 1 calc R . .
C36 C 0.2419(2) 0.3662(2) 0.24482(18) 0.0574(6) Uani 1 1 d . . .
H36A H 0.2568 0.4312 0.3066 0.069 Uiso 1 1 calc R . .
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 2.2413(5) . ?
Cu S1 2.3922(6) . ?
Cu S1 2.3986(6) 2_566 ?
Cu Br 2.4786(4) . ?
Cu Cu 3.2329(6) 2_566 ?
S1 C1 1.7223(17) . ?
S1 Cu 2.3987(6) 2_566 ?
S2 C6 1.705(3) . ?
S2 C3 1.713(2) . ?
P C21 1.8199(18) . ?
P C31 1.831(2) . ?
P C11 1.832(2) . ?
O1WA H1W1 0.848(8) . ?
O1WA H1W2 0.851(8) . ?
O1WA H1W4 1.41(2) . ?
O1WB H1W1 1.283(16) . ?
O1WB H1W3 0.849(8) . ?
O1WB H1W4 0.848(9) . ?
N1 C1 1.301(3) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 C1 1.333(3) . ?
N2 N3 1.377(2) . ?
N2 H2B 0.8600 . ?
N3 C2 1.280(3) . ?
C2 C3 1.437(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.403(3) . ?
C4 C5 1.408(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.319(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C11 C16 1.379(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.383(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.364(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.371(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.379(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C21 C26 1.382(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.398(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.359(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.367(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(3) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C31 C32 1.379(3) . ?
C31 C36 1.385(3) . ?
C32 C33 1.397(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.380(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.361(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.391(4) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
