#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:57:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179041 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/03/4300377.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_4300377
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C44 H39 Cu I N3 P2 S'
_chemical_formula_weight         894.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.477(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5127(11)
_cell_length_b                   24.6398(18)
_cell_length_c                   17.5613(13)
_cell_measurement_temperature    293(2)
_cell_volume                     4097.4(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.450
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.54158(2) 0.199435(8) 0.224243(10) 0.06599(9) Uani 1 1 d . . .
I1 I 0.383337(11) 0.173459(6) 0.337857(6) 0.07381(8) Uani 1 1 d . . .
S1 S 0.78535(6) 0.20175(2) 0.25805(3) 0.08141(14) Uani 1 1 d . . .
P1 P 0.47855(6) 0.287617(19) 0.19457(2) 0.06953(13) Uani 1 1 d . . .
P2 P 0.48775(5) 0.133744(17) 0.13307(2) 0.06296(12) Uani 1 1 d . . .
N11 N 0.79454(15) 0.10192(8) 0.43107(9) 0.0749(4) Uani 1 1 d . . .
N12 N 0.75085(19) 0.13759(10) 0.37109(11) 0.0942(6) Uani 1 1 d . . .
H12A H 0.6534 0.1388 0.3594 0.113 Uiso 1 1 d R . .
N13 N 0.9715(2) 0.14732(10) 0.34828(15) 0.0902(5) Uani 1 1 d . . .
H13A H 1.0358 0.1573 0.3126 0.108 Uiso 1 1 d R . .
H13B H 1.0238 0.1323 0.3958 0.108 Uiso 1 1 d R . .
C1 C 0.8620(4) 0.03002(14) 0.5565(2) 0.1092(8) Uani 1 1 d . . .
H1 H 0.9348 0.0395 0.5273 0.131 Uiso 1 1 d R . .
C2 C 0.8904(5) -0.00379(15) 0.6187(2) 0.1199(9) Uani 1 1 d . . .
H2 H 0.9812 -0.0169 0.6318 0.144 Uiso 1 1 d R . .
C3 C 0.7818(5) -0.01909(14) 0.6618(3) 0.1206(11) Uani 1 1 d . . .
H3 H 0.7998 -0.0416 0.7041 0.145 Uiso 1 1 d R . .
C4 C 0.6462(9) -0.0014(3) 0.6428(5) 0.188(2) Uani 1 1 d . . .
H4 H 0.5733 -0.0109 0.6720 0.226 Uiso 1 1 d R . .
C5 C 0.6165(9) 0.0337(3) 0.5817(5) 0.201(3) Uani 1 1 d . . .
H5 H 0.5258 0.0468 0.5686 0.241 Uiso 1 1 d R . .
C6 C 0.7255(3) 0.04877(13) 0.53667(16) 0.0998(8) Uani 1 1 d . . .
C7 C 0.6990(2) 0.08632(17) 0.46834(16) 0.1128(10) Uani 1 1 d . . .
H7 H 0.6073 0.0981 0.4540 0.135 Uiso 1 1 d R . .
C8 C 0.84096(18) 0.16142(9) 0.32868(13) 0.0720(5) Uani 1 1 d . . .
C11 C 0.3121(3) 0.29237(8) 0.13996(12) 0.0837(6) Uani 1 1 d . . .
C12 C 0.3005(3) 0.28528(11) 0.06131(18) 0.1007(7) Uani 1 1 d . . .
H12 H 0.3802 0.2859 0.0345 0.121 Uiso 1 1 d R . .
C13 C 0.1665(5) 0.28007(19) 0.0212(3) 0.1316(12) Uani 1 1 d . . .
H13 H 0.1570 0.2767 -0.0318 0.158 Uiso 1 1 d R . .
C14 C 0.0479(5) 0.28158(18) 0.0601(3) 0.1389(14) Uani 1 1 d . . .
H14 H -0.0412 0.2776 0.0340 0.167 Uiso 1 1 d R . .
C15 C 0.0586(7) 0.2883(3) 0.1400(5) 0.175(2) Uani 1 1 d . . .
H15 H -0.0211 0.2877 0.1669 0.210 Uiso 1 1 d R . .
C16 C 0.1908(5) 0.29339(16) 0.1785(3) 0.1311(12) Uani 1 1 d . . .
H16 H 0.2003 0.2967 0.2315 0.157 Uiso 1 1 d R . .
C21 C 0.4609(4) 0.33286(9) 0.27635(17) 0.1069(10) Uani 1 1 d . . .
C22 C 0.3834(6) 0.38089(17) 0.2700(3) 0.1441(15) Uani 1 1 d . . .
H22 H 0.3348 0.3903 0.2233 0.173 Uiso 1 1 d R . .
C23 C 0.3779(8) 0.4150(2) 0.3329(4) 0.183(3) Uani 1 1 d . . .
H23 H 0.3253 0.4468 0.3286 0.220 Uiso 1 1 d R . .
C24 C 0.4498(5) 0.3990(2) 0.4033(3) 0.1465(14) Uani 1 1 d . . .
H24 H 0.4459 0.4215 0.4456 0.176 Uiso 1 1 d R . .
C25 C 0.5259(5) 0.35186(15) 0.4089(3) 0.1295(11) Uani 1 1 d . . .
H25 H 0.5745 0.3425 0.4555 0.155 Uiso 1 1 d R . .
C26 C 0.5320(3) 0.31827(8) 0.34583(14) 0.0792(5) Uani 1 1 d . . .
H26 H 0.5846 0.2864 0.3502 0.095 Uiso 1 1 d R . .
C31 C 0.5844(3) 0.32662(8) 0.13720(11) 0.0778(6) Uani 1 1 d . . .
C32 C 0.6203(11) 0.3807(4) 0.1475(6) 0.236(4) Uani 1 1 d . . .
H32 H 0.5956 0.3985 0.1910 0.284 Uiso 1 1 d R . .
C33 C 0.6937(8) 0.4090(3) 0.0968(5) 0.178(2) Uani 1 1 d . . .
H33 H 0.7181 0.4452 0.1050 0.214 Uiso 1 1 d R . .
C34 C 0.7300(4) 0.38206(15) 0.0312(2) 0.1175(9) Uani 1 1 d . . .
H34 H 0.7791 0.4005 -0.0041 0.141 Uiso 1 1 d R . .
C35 C 0.6937(5) 0.32849(13) 0.0193(3) 0.1117(9) Uani 1 1 d . . .
H35 H 0.7184 0.3107 -0.0242 0.134 Uiso 1 1 d R . .
C36 C 0.6202(5) 0.30033(17) 0.0716(3) 0.1241(11) Uani 1 1 d . . .
H36 H 0.5958 0.2641 0.0634 0.149 Uiso 1 1 d R . .
C41 C 0.51751(16) 0.15363(7) 0.03730(10) 0.0644(3) Uani 1 1 d . . .
C42 C 0.6531(7) 0.1692(2) 0.0240(4) 0.1529(18) Uani 1 1 d . . .
H42 H 0.7275 0.1655 0.0620 0.183 Uiso 1 1 d R . .
C43 C 0.6782(6) 0.1920(2) -0.0460(3) 0.1580(16) Uani 1 1 d . . .
H43 H 0.7686 0.2028 -0.0553 0.190 Uiso 1 1 d R . .
C44 C 0.5664(4) 0.19857(12) -0.1027(2) 0.1053(8) Uani 1 1 d . . .
H44 H 0.5824 0.2131 -0.1500 0.126 Uiso 1 1 d R . .
C45 C 0.4310(5) 0.18314(17) -0.0890(3) 0.1274(11) Uani 1 1 d . . .
H45 H 0.3565 0.1868 -0.1270 0.153 Uiso 1 1 d R . .
C46 C 0.4064(4) 0.16042(12) -0.01927(18) 0.0967(6) Uani 1 1 d . . .
H46 H 0.3160 0.1496 -0.0100 0.116 Uiso 1 1 d R . .
C51 C 0.5923(3) 0.07238(9) 0.14514(14) 0.0925(7) Uani 1 1 d . . .
C52 C 0.6220(6) 0.03855(15) 0.0856(4) 0.1443(15) Uani 1 1 d . . .
H52 H 0.5964 0.0491 0.0353 0.173 Uiso 1 1 d R . .
C53 C 0.6898(9) -0.0112(3) 0.1018(5) 0.189(2) Uani 1 1 d . . .
H53 H 0.7098 -0.0336 0.0616 0.227 Uiso 1 1 d R . .
C54 C 0.7278(5) -0.0263(2) 0.1758(3) 0.1399(13) Uani 1 1 d . . .
H54 H 0.7735 -0.0593 0.1859 0.168 Uiso 1 1 d R . .
C55 C 0.6979(6) 0.0076(2) 0.2362(4) 0.1649(18) Uani 1 1 d . . .
H55 H 0.7235 -0.0030 0.2865 0.198 Uiso 1 1 d R . .
C56 C 0.6297(3) 0.05630(10) 0.22031(17) 0.0933(6) Uani 1 1 d . . .
H56 H 0.6096 0.0787 0.2605 0.112 Uiso 1 1 d R . .
C61 C 0.3096(3) 0.11432(6) 0.12572(10) 0.0758(5) Uani 1 1 d . . .
C62 C 0.2700(5) 0.06078(17) 0.1103(3) 0.1297(11) Uani 1 1 d . . .
H62 H 0.3382 0.0353 0.1007 0.156 Uiso 1 1 d R . .
C63 C 0.1300(9) 0.0455(2) 0.1104(6) 0.200(3) Uani 1 1 d . . .
H63 H 0.1038 0.0098 0.0991 0.241 Uiso 1 1 d R . .
C64 C 0.0271(3) 0.08445(11) 0.12208(17) 0.0966(6) Uani 1 1 d . . .
H64 H -0.0673 0.0743 0.1204 0.116 Uiso 1 1 d R . .
C65 C 0.0674(4) 0.13815(16) 0.1369(2) 0.1165(9) Uani 1 1 d . . .
H65 H -0.0008 0.1637 0.1465 0.140 Uiso 1 1 d R . .
C66 C 0.2078(3) 0.15289(11) 0.13868(16) 0.0919(6) Uani 1 1 d . . .
H66 H 0.2340 0.1886 0.1500 0.110 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 P1 2.3005(4) . y
Cu1 P2 2.2998(5) . y
Cu1 S1 2.3389(7) . y
Cu1 I1 2.6889(3) . y
S1 C8 1.637(3) . y
P1 C31 1.774(2) . y
P1 C11 1.775(3) . y
P1 C21 1.838(3) . y
P2 C61 1.754(3) . y
P2 C41 1.7999(19) . y
P2 C51 1.8110(19) . y
N11 C7 1.231(3) . ?
N11 N12 1.404(2) . ?
N12 C8 1.325(3) . ?
N12 H12A 0.9311 . ?
N13 C8 1.304(3) . ?
N13 H13A 0.9485 . ?
N13 H13B 1.0013 . ?
C1 C2 1.380(5) . ?
C1 C6 1.391(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.390(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.517(4) . ?
C7 H7 0.9300 . ?
C11 C12 1.386(4) . ?
C11 C16 1.392(5) . ?
C12 C13 1.403(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.393(4) . ?
C21 C26 1.385(4) . ?
C22 C23 1.394(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.410(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.382(11) . ?
C31 C36 1.392(5) . ?
C32 C33 1.374(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.401(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.386(7) . ?
C41 C46 1.390(4) . ?
C42 C43 1.394(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.395(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.386(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.387(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.387(6) . ?
C51 C56 1.392(4) . ?
C52 C53 1.401(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.367(9) . ?
C53 H53 0.9300 . ?
C54 C55 1.400(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.380(6) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.391(5) . ?
C61 C66 1.391(3) . ?
C62 C63 1.384(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.400(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.395(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.382(5) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
