#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/03/4300378.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_4300378
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C46 H42 Br Cu N4 P2 S'
_chemical_formula_weight         888.29
_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                97.9900(10)
_cell_angle_beta                 93.9960(10)
_cell_angle_gamma                117.6700(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3833(9)
_cell_length_b                   13.1945(9)
_cell_length_c                   14.7290(11)
_cell_measurement_temperature    93(2)
_cell_volume                     2085.8(3)
_diffrn_ambient_temperature      93(2)
_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               4300378
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 -0.12827(2) 0.16677(2) 0.192083(18) 0.01455(7) Uani 1 1 d . . .
Br Br 0.03020(2) 0.218747(18) 0.086789(16) 0.01987(6) Uani 1 1 d . . .
S S -0.31497(5) 0.00193(4) 0.11537(4) 0.01848(12) Uani 1 1 d . . .
P1 P -0.06276(5) 0.10429(4) 0.31045(4) 0.01441(12) Uani 1 1 d . . .
P2 P -0.16638(5) 0.32036(4) 0.21416(4) 0.01373(12) Uani 1 1 d . . .
N1 N -0.17973(17) -0.06734(15) 0.01726(14) 0.0232(4) Uani 1 1 d . . .
H1A H -0.1716 -0.1206 -0.0202 0.028 Uiso 1 1 calc R . .
H1B H -0.1168 0.0033 0.0353 0.028 Uiso 1 1 calc R . .
N2 N -0.37898(18) -0.20239(15) 0.01667(13) 0.0216(4) Uani 1 1 d . . .
H2B H -0.4476 -0.2251 0.0409 0.026 Uiso 1 1 calc R . .
N3 N -0.36767(17) -0.27850(15) -0.05106(13) 0.0194(4) Uani 1 1 d . . .
N1A N -0.6213(2) -0.0943(2) 0.26639(16) 0.0398(6) Uani 1 1 d . . .
C1A C -0.6076(2) -0.0280(2) 0.22036(18) 0.0309(6) Uani 1 1 d . . .
C2A C -0.5890(3) 0.0554(2) 0.1603(2) 0.0429(7) Uani 1 1 d . . .
H2A3 H -0.6376 0.0948 0.1756 0.064 Uiso 1 1 calc R . .
H2A2 H -0.6155 0.0144 0.0954 0.064 Uiso 1 1 calc R . .
H2A1 H -0.5014 0.1132 0.1693 0.064 Uiso 1 1 calc R . .
C1 C -0.2851(2) -0.09307(18) 0.04601(15) 0.0178(5) Uani 1 1 d . . .
C2 C -0.4618(2) -0.37944(18) -0.07435(15) 0.0192(5) Uani 1 1 d . . .
H2A H -0.5312 -0.3983 -0.0430 0.023 Uiso 1 1 calc R . .
C3 C -0.4642(2) -0.46646(18) -0.14884(15) 0.0187(5) Uani 1 1 d . . .
C4 C -0.3708(2) -0.43914(19) -0.20338(16) 0.0215(5) Uani 1 1 d . . .
H4A H -0.3017 -0.3631 -0.1915 0.026 Uiso 1 1 calc R . .
C5 C -0.3791(2) -0.5233(2) -0.27490(16) 0.0258(5) Uani 1 1 d . . .
H5A H -0.3164 -0.5043 -0.3131 0.031 Uiso 1 1 calc R . .
C6 C -0.4774(2) -0.6342(2) -0.29121(18) 0.0323(6) Uani 1 1 d . . .
H6A H -0.4816 -0.6918 -0.3400 0.039 Uiso 1 1 calc R . .
C7 C -0.5695(2) -0.6623(2) -0.23719(19) 0.0320(6) Uani 1 1 d . . .
H7A H -0.6371 -0.7392 -0.2486 0.038 Uiso 1 1 calc R . .
C8 C -0.5639(2) -0.57855(19) -0.16619(17) 0.0247(5) Uani 1 1 d . . .
H8A H -0.6282 -0.5977 -0.1294 0.030 Uiso 1 1 calc R . .
C111 C -0.0374(2) -0.02035(17) 0.27373(15) 0.0159(4) Uani 1 1 d . . .
C112 C 0.0374(2) -0.0124(2) 0.20688(16) 0.0243(5) Uani 1 1 d . . .
H11A H 0.0740 0.0566 0.1819 0.029 Uiso 1 1 calc R . .
C113 C 0.0597(2) -0.1042(2) 0.17573(17) 0.0261(5) Uani 1 1 d . . .
H11B H 0.1116 -0.0978 0.1299 0.031 Uiso 1 1 calc R . .
C114 C 0.0062(2) -0.20485(19) 0.21140(17) 0.0267(6) Uani 1 1 d . . .
H11C H 0.0211 -0.2679 0.1900 0.032 Uiso 1 1 calc R . .
C115 C -0.0685(2) -0.21384(19) 0.27780(18) 0.0275(6) Uani 1 1 d . . .
H11D H -0.1051 -0.2831 0.3024 0.033 Uiso 1 1 calc R . .
C116 C -0.0910(2) -0.12224(18) 0.30926(16) 0.0209(5) Uani 1 1 d . . .
H11E H -0.1430 -0.1291 0.3551 0.025 Uiso 1 1 calc R . .
C121 C -0.1694(2) 0.05561(17) 0.39410(15) 0.0159(5) Uani 1 1 d . . .
C122 C -0.2946(2) -0.01520(17) 0.36137(16) 0.0183(5) Uani 1 1 d . . .
H12A H -0.3220 -0.0418 0.2965 0.022 Uiso 1 1 calc R . .
C123 C -0.3797(2) -0.04735(18) 0.42223(16) 0.0210(5) Uani 1 1 d . . .
H12B H -0.4649 -0.0958 0.3989 0.025 Uiso 1 1 calc R . .
C124 C -0.3410(2) -0.00910(18) 0.51730(16) 0.0208(5) Uani 1 1 d . . .
H12C H -0.3995 -0.0307 0.5590 0.025 Uiso 1 1 calc R . .
C125 C -0.2175(2) 0.06012(18) 0.55051(16) 0.0209(5) Uani 1 1 d . . .
H12D H -0.1908 0.0859 0.6155 0.025 Uiso 1 1 calc R . .
C126 C -0.1319(2) 0.09262(17) 0.49031(15) 0.0179(5) Uani 1 1 d . . .
H12E H -0.0468 0.1405 0.5143 0.021 Uiso 1 1 calc R . .
C131 C 0.08122(19) 0.20832(17) 0.38547(15) 0.0152(4) Uani 1 1 d . . .
C132 C 0.1552(2) 0.17341(19) 0.43337(16) 0.0204(5) Uani 1 1 d . . .
H13A H 0.1357 0.0937 0.4219 0.024 Uiso 1 1 calc R . .
C133 C 0.2564(2) 0.2535(2) 0.49724(16) 0.0215(5) Uani 1 1 d . . .
H13C H 0.3061 0.2285 0.5294 0.026 Uiso 1 1 calc R . .
C134 C 0.2860(2) 0.3697(2) 0.51481(16) 0.0251(5) Uani 1 1 d . . .
H13D H 0.3552 0.4245 0.5594 0.030 Uiso 1 1 calc R . .
C135 C 0.2139(2) 0.40562(19) 0.46693(17) 0.0244(5) Uani 1 1 d . . .
H13E H 0.2341 0.4855 0.4785 0.029 Uiso 1 1 calc R . .
C136 C 0.1130(2) 0.32629(18) 0.40252(16) 0.0192(5) Uani 1 1 d . . .
H13F H 0.0648 0.3521 0.3695 0.023 Uiso 1 1 calc R . .
C211 C -0.2863(2) 0.30644(17) 0.28433(15) 0.0152(4) Uani 1 1 d . . .
C212 C -0.3002(2) 0.24384(18) 0.35497(16) 0.0193(5) Uani 1 1 d . . .
H21A H -0.2503 0.2076 0.3630 0.023 Uiso 1 1 calc R . .
C213 C -0.3853(2) 0.23341(19) 0.41362(17) 0.0242(5) Uani 1 1 d . . .
H21B H -0.3925 0.1916 0.4624 0.029 Uiso 1 1 calc R . .
C214 C -0.4600(2) 0.2838(2) 0.40147(17) 0.0259(5) Uani 1 1 d . . .
H21C H -0.5195 0.2758 0.4412 0.031 Uiso 1 1 calc R . .
C215 C -0.4475(2) 0.3457(2) 0.33115(17) 0.0252(5) Uani 1 1 d . . .
H21D H -0.4991 0.3801 0.3223 0.030 Uiso 1 1 calc R . .
C216 C -0.3606(2) 0.35818(19) 0.27350(16) 0.0209(5) Uani 1 1 d . . .
H21E H -0.3516 0.4024 0.2261 0.025 Uiso 1 1 calc R . .
C221 C -0.0361(2) 0.45895(17) 0.27399(15) 0.0149(4) Uani 1 1 d . . .
C222 C -0.0335(2) 0.51187(18) 0.36314(16) 0.0202(5) Uani 1 1 d . . .
H22A H -0.1025 0.4771 0.3944 0.024 Uiso 1 1 calc R . .
C223 C 0.0692(2) 0.61515(19) 0.40661(17) 0.0249(5) Uani 1 1 d . . .
H22B H 0.0711 0.6502 0.4680 0.030 Uiso 1 1 calc R . .
C224 C 0.1687(2) 0.66708(19) 0.36112(17) 0.0237(5) Uani 1 1 d . . .
H22C H 0.2388 0.7382 0.3908 0.028 Uiso 1 1 calc R . .
C225 C 0.1662(2) 0.61567(18) 0.27236(17) 0.0219(5) Uani 1 1 d . . .
H22E H 0.2341 0.6526 0.2405 0.026 Uiso 1 1 calc R . .
C226 C 0.0658(2) 0.51084(18) 0.22931(16) 0.0187(5) Uani 1 1 d . . .
H22F H 0.0664 0.4742 0.1692 0.022 Uiso 1 1 calc R . .
C231 C -0.2115(2) 0.35884(18) 0.10850(15) 0.0154(4) Uani 1 1 d . . .
C232 C -0.1808(2) 0.47361(19) 0.10249(17) 0.0221(5) Uani 1 1 d . . .
H23A H -0.1368 0.5345 0.1550 0.027 Uiso 1 1 calc R . .
C233 C -0.2139(2) 0.4991(2) 0.02074(17) 0.0255(5) Uani 1 1 d . . .
H23B H -0.1923 0.5774 0.0170 0.031 Uiso 1 1 calc R . .
C234 C -0.2780(2) 0.4115(2) -0.05519(17) 0.0267(6) Uani 1 1 d . . .
H23C H -0.3006 0.4293 -0.1115 0.032 Uiso 1 1 calc R . .
C235 C -0.3099(2) 0.2973(2) -0.04986(16) 0.0286(6) Uani 1 1 d . . .
H23D H -0.3554 0.2367 -0.1023 0.034 Uiso 1 1 calc R . .
C236 C -0.2758(2) 0.27110(19) 0.03158(15) 0.0223(5) Uani 1 1 d . . .
H23E H -0.2966 0.1928 0.0346 0.027 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 P2 2.2720(6) . ?
Cu P1 2.2804(6) . ?
Cu S 2.3738(6) . ?
Cu Br 2.4892(4) . ?
S C1 1.697(2) . ?
P1 C131 1.821(2) . ?
P1 C121 1.826(2) . ?
P1 C111 1.831(2) . ?
P2 C211 1.822(2) . ?
P2 C221 1.827(2) . ?
P2 C231 1.831(2) . ?
N1 C1 1.305(3) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C1 1.348(3) . ?
N2 N3 1.377(2) . ?
N2 H2B 0.8800 . ?
N3 C2 1.275(3) . ?
N1A C1A 1.139(3) . ?
C1A C2A 1.453(4) . ?
C2A H2A3 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A1 0.9800 . ?
C2 C3 1.462(3) . ?
C2 H2A 0.9500 . ?
C3 C8 1.390(3) . ?
C3 C4 1.391(3) . ?
C4 C5 1.381(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.374(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.374(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C111 C112 1.379(3) . ?
C111 C116 1.392(3) . ?
C112 C113 1.389(3) . ?
C112 H11A 0.9500 . ?
C113 C114 1.380(3) . ?
C113 H11B 0.9500 . ?
C114 C115 1.373(3) . ?
C114 H11C 0.9500 . ?
C115 C116 1.388(3) . ?
C115 H11D 0.9500 . ?
C116 H11E 0.9500 . ?
C121 C122 1.390(3) . ?
C121 C126 1.403(3) . ?
C122 C123 1.384(3) . ?
C122 H12A 0.9500 . ?
C123 C124 1.389(3) . ?
C123 H12B 0.9500 . ?
C124 C125 1.373(3) . ?
C124 H12C 0.9500 . ?
C125 C126 1.382(3) . ?
C125 H12D 0.9500 . ?
C126 H12E 0.9500 . ?
C131 C132 1.393(3) . ?
C131 C136 1.396(3) . ?
C132 C133 1.379(3) . ?
C132 H13A 0.9500 . ?
C133 C134 1.381(3) . ?
C133 H13C 0.9500 . ?
C134 C135 1.384(3) . ?
C134 H13D 0.9500 . ?
C135 C136 1.379(3) . ?
C135 H13E 0.9500 . ?
C136 H13F 0.9500 . ?
C211 C212 1.388(3) . ?
C211 C216 1.390(3) . ?
C212 C213 1.379(3) . ?
C212 H21A 0.9500 . ?
C213 C214 1.383(3) . ?
C213 H21B 0.9500 . ?
C214 C215 1.380(3) . ?
C214 H21C 0.9500 . ?
C215 C216 1.381(3) . ?
C215 H21D 0.9500 . ?
C216 H21E 0.9500 . ?
C221 C222 1.390(3) . ?
C221 C226 1.390(3) . ?
C222 C223 1.386(3) . ?
C222 H22A 0.9500 . ?
C223 C224 1.376(3) . ?
C223 H22B 0.9500 . ?
C224 C225 1.378(3) . ?
C224 H22C 0.9500 . ?
C225 C226 1.382(3) . ?
C225 H22E 0.9500 . ?
C226 H22F 0.9500 . ?
C231 C236 1.383(3) . ?
C231 C232 1.397(3) . ?
C232 C233 1.379(3) . ?
C232 H23A 0.9500 . ?
C233 C234 1.371(3) . ?
C233 H23B 0.9500 . ?
C234 C235 1.384(3) . ?
C234 H23C 0.9500 . ?
C235 C236 1.385(3) . ?
C235 H23D 0.9500 . ?
C236 H23E 0.9500 . ?
