#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:57:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179041 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/03/4300382.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_4300382
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C43 H38 Br Cu N4 P2 S'
_chemical_formula_weight         848.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.299(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.450(2)
_cell_length_b                   12.884(2)
_cell_length_c                   23.616(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4370.1(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.289
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoclinc' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300382
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu1 Cu 0.70834(4) 0.28855(4) 0.14830(2) 0.04100(17) Uani 1 1 d . . .
Br1 Br 0.60678(4) 0.43921(4) 0.17410(2) 0.05416(17) Uani 1 1 d . . .
S1 S 0.74282(8) 0.18293(9) 0.23241(5) 0.0446(3) Uani 1 1 d . . .
P1 P 0.61521(9) 0.18464(9) 0.08674(5) 0.0405(3) Uani 1 1 d . . .
P2 P 0.84097(8) 0.36358(10) 0.12364(5) 0.0443(3) Uani 1 1 d . . .
N1 N 0.2890(3) 0.3838(3) 0.25189(17) 0.0479(10) Uani 1 1 d . . .
N2 N 0.4914(2) 0.2284(3) 0.27333(15) 0.0385(9) Uani 1 1 d . . .
N3 N 0.5808(2) 0.2456(3) 0.26026(16) 0.0412(9) Uani 1 1 d . . .
H3A H 0.6098 0.2987 0.2310 0.049 Uiso 1 1 d R . .
N4 N 0.6145(3) 0.0747(3) 0.27989(18) 0.0518(11) Uani 1 1 d . . .
H4A H 0.5524 0.0745 0.2847 0.062 Uiso 1 1 d R . .
H4B H 0.6481 0.0075 0.2703 0.062 Uiso 1 1 d R . .
C1 C 0.1977(3) 0.3801(4) 0.2542(2) 0.0596(15) Uani 1 1 d . . .
H1 H 0.1625 0.4378 0.2418 0.071 Uiso 1 1 d R . .
C2 C 0.1517(4) 0.2956(4) 0.2739(3) 0.0658(16) Uani 1 1 d . . .
H2 H 0.0875 0.2965 0.2748 0.079 Uiso 1 1 d R . .
C3 C 0.2035(4) 0.2104(4) 0.2919(2) 0.0618(15) Uani 1 1 d . . .
H3 H 0.1748 0.1521 0.3054 0.074 Uiso 1 1 d R . .
C4 C 0.2977(3) 0.2118(3) 0.2902(2) 0.0465(12) Uani 1 1 d . . .
H4 H 0.3336 0.1544 0.3022 0.056 Uiso 1 1 d R . .
C5 C 0.3391(3) 0.2995(3) 0.27015(19) 0.0392(11) Uani 1 1 d . . .
C6 C 0.4374(3) 0.3060(3) 0.2626(2) 0.0456(12) Uani 1 1 d . . .
H6 H 0.4591 0.3778 0.2481 0.055 Uiso 1 1 d R . .
C7 C 0.6399(3) 0.1639(3) 0.25860(18) 0.0360(10) Uani 1 1 d . . .
C11 C 0.6741(4) 0.0703(4) 0.0642(2) 0.0494(13) Uani 1 1 d . . .
C12 C 0.6755(4) 0.0399(4) 0.0080(2) 0.0590(15) Uani 1 1 d . . .
H12 H 0.6416 0.0776 -0.0208 0.071 Uiso 1 1 d R . .
C13 C 0.7266(4) -0.0459(5) -0.0064(3) 0.0743(18) Uani 1 1 d . . .
H13 H 0.7251 -0.0649 -0.0445 0.089 Uiso 1 1 d R . .
C14 C 0.7785(5) -0.1030(5) 0.0340(3) 0.0778(18) Uani 1 1 d . . .
H14 H 0.8130 -0.1597 0.0238 0.093 Uiso 1 1 d R . .
C15 C 0.7789(5) -0.0742(5) 0.0900(3) 0.091(2) Uani 1 1 d . . .
H15 H 0.8138 -0.1121 0.1183 0.109 Uiso 1 1 d R . .
C16 C 0.7272(4) 0.0113(4) 0.1048(2) 0.0730(18) Uani 1 1 d . . .
H16 H 0.7282 0.0291 0.1430 0.088 Uiso 1 1 d R . .
C21 C 0.5124(3) 0.1335(4) 0.1153(2) 0.0464(12) Uani 1 1 d . . .
C22 C 0.5002(4) 0.0307(4) 0.1300(2) 0.0656(16) Uani 1 1 d . . .
H22 H 0.5452 -0.0185 0.1240 0.079 Uiso 1 1 d R . .
C23 C 0.4195(5) 0.0008(6) 0.1541(3) 0.086(2) Uani 1 1 d . . .
H23 H 0.4118 -0.0681 0.1644 0.103 Uiso 1 1 d R . .
C24 C 0.3521(5) 0.0715(7) 0.1624(3) 0.089(2) Uani 1 1 d . . .
H24 H 0.2992 0.0510 0.1785 0.107 Uiso 1 1 d R . .
C25 C 0.3625(4) 0.1725(6) 0.1474(3) 0.0794(19) Uani 1 1 d . . .
H25 H 0.3160 0.2206 0.1521 0.095 Uiso 1 1 d R . .
C26 C 0.4419(4) 0.2033(5) 0.1250(2) 0.0655(16) Uani 1 1 d . . .
H26 H 0.4492 0.2730 0.1162 0.079 Uiso 1 1 d R . .
C31 C 0.5629(3) 0.2431(3) 0.0212(2) 0.0447(12) Uani 1 1 d . . .
C32 C 0.4937(4) 0.1971(4) -0.0153(2) 0.0606(15) Uani 1 1 d . . .
H32 H 0.4716 0.1321 -0.0062 0.073 Uiso 1 1 d R . .
C33 C 0.4569(4) 0.2445(5) -0.0648(2) 0.0677(16) Uani 1 1 d . . .
H33 H 0.4103 0.2118 -0.0885 0.081 Uiso 1 1 d R . .
C34 C 0.4887(4) 0.3397(5) -0.0790(3) 0.0780(19) Uani 1 1 d . . .
H34 H 0.4636 0.3712 -0.1127 0.094 Uiso 1 1 d R . .
C35 C 0.5565(5) 0.3896(5) -0.0440(3) 0.093(2) Uani 1 1 d . . .
H35 H 0.5781 0.4544 -0.0538 0.111 Uiso 1 1 d R . .
C36 C 0.5935(4) 0.3409(4) 0.0065(2) 0.0731(18) Uani 1 1 d . . .
H36 H 0.6392 0.3745 0.0306 0.088 Uiso 1 1 d R . .
C41 C 0.9290(3) 0.2714(4) 0.1060(2) 0.0496(13) Uani 1 1 d . . .
C42 C 1.0219(4) 0.2756(4) 0.1269(3) 0.0694(16) Uani 1 1 d . . .
H42 H 1.0436 0.3307 0.1500 0.083 Uiso 1 1 d R . .
C43 C 1.0823(4) 0.1996(5) 0.1139(3) 0.088(2) Uani 1 1 d . . .
H43 H 1.1442 0.2030 0.1296 0.105 Uiso 1 1 d R . .
C44 C 1.0548(5) 0.1193(5) 0.0790(3) 0.091(2) Uani 1 1 d . . .
H44 H 1.0973 0.0697 0.0696 0.109 Uiso 1 1 d R . .
C45 C 0.9648(6) 0.1127(6) 0.0581(4) 0.119(3) Uani 1 1 d . . .
H45 H 0.9444 0.0571 0.0349 0.143 Uiso 1 1 d R . .
C46 C 0.9017(4) 0.1886(6) 0.0711(3) 0.103(3) Uani 1 1 d . . .
H46 H 0.8399 0.1837 0.0556 0.124 Uiso 1 1 d R . .
C51 C 0.9049(3) 0.4459(4) 0.1781(2) 0.0484(12) Uani 1 1 d . . .
C52 C 0.8940(4) 0.4282(4) 0.2343(2) 0.0624(15) Uani 1 1 d . . .
H52 H 0.8520 0.3783 0.2440 0.075 Uiso 1 1 d R . .
C53 C 0.9455(4) 0.4844(5) 0.2767(3) 0.0752(18) Uani 1 1 d . . .
H53 H 0.9399 0.4696 0.3148 0.090 Uiso 1 1 d R . .
C54 C 1.0049(4) 0.5615(5) 0.2632(3) 0.0741(19) Uani 1 1 d . . .
H54 H 1.0382 0.6000 0.2919 0.089 Uiso 1 1 d R . .
C55 C 1.0146(4) 0.5810(4) 0.2074(3) 0.0698(18) Uani 1 1 d . . .
H55 H 1.0547 0.6332 0.1982 0.084 Uiso 1 1 d R . .
C56 C 0.9649(3) 0.5241(4) 0.1642(3) 0.0580(14) Uani 1 1 d . . .
H56 H 0.9719 0.5381 0.1262 0.070 Uiso 1 1 d R . .
C61 C 0.8255(3) 0.4501(4) 0.0622(2) 0.0522(13) Uani 1 1 d . . .
C62 C 0.7616(4) 0.5302(4) 0.0613(2) 0.0642(15) Uani 1 1 d . . .
H62 H 0.7283 0.5392 0.0925 0.077 Uiso 1 1 d R . .
C63 C 0.7458(5) 0.5962(5) 0.0165(3) 0.090(2) Uani 1 1 d . . .
H63 H 0.7026 0.6495 0.0174 0.108 Uiso 1 1 d R . .
C64 C 0.7932(6) 0.5844(7) -0.0296(4) 0.123(3) Uani 1 1 d . . .
H64 H 0.7818 0.6288 -0.0606 0.148 Uiso 1 1 d R . .
C65 C 0.8573(6) 0.5078(8) -0.0304(3) 0.133(3) Uani 1 1 d . . .
H65 H 0.8905 0.5009 -0.0618 0.159 Uiso 1 1 d R . .
C66 C 0.8740(5) 0.4392(6) 0.0149(3) 0.094(2) Uani 1 1 d . . .
H66 H 0.9178 0.3865 0.0137 0.112 Uiso 1 1 d 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
Cu1 P2 2.2785(14) . y
Cu1 P1 2.2995(13) . y
Cu1 S1 2.4142(13) . y
Cu1 Br1 2.5475(8) . y
S1 C7 1.690(5) . ?
P1 C11 1.810(5) . ?
P1 C31 1.811(5) . ?
P1 C21 1.821(5) . ?
P2 C41 1.821(5) . ?
P2 C61 1.824(5) . ?
P2 C51 1.837(5) . ?
N1 C1 1.328(6) . ?
N1 C5 1.349(5) . ?
N2 C6 1.276(5) . ?
N2 N3 1.379(5) . ?
N3 C7 1.360(5) . ?
N3 H3A 1.0882 . ?
N4 C7 1.322(5) . ?
N4 H4A 0.9174 . ?
C1 C2 1.382(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.454(6) . ?
C6 H6 1.0468 . ?
C11 C16 1.386(7) . ?
C11 C12 1.387(7) . ?
C12 C13 1.392(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.386(7) . ?
C21 C26 1.397(7) . ?
C22 C23 1.406(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.364(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.380(6) . ?
C31 C36 1.391(7) . ?
C32 C33 1.372(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.400(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.379(7) . ?
C41 C42 1.380(7) . ?
C42 C43 1.370(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.355(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.342(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.373(7) . ?
C51 C56 1.393(7) . ?
C52 C53 1.385(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.372(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.364(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.391(7) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.384(7) . ?
C61 C66 1.389(8) . ?
C62 C63 1.356(8) . ?
C62 H62 0.9300 . ?
C63 C64 1.358(10) . ?
C63 H63 0.9300 . ?
C64 C65 1.354(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.388(9) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
