#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:59:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179043 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300594.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_4300594
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0515958
_journal_year                    2006
_chemical_formula_sum            'C46 H38 Cl Cu O P2 S2'
_chemical_formula_weight         831.81
_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                 93.063(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4843(4)
_cell_length_b                   12.306(1)
_cell_length_c                   31.777(1)
_cell_measurement_temperature    293(2)
_cell_volume                     4094.1(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.350
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300594
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
Cu Cu 0.62181(5) 0.77305(5) 0.861840(19) 0.03927(19) Uani 1 1 d . . .
O1 O 0.5362(3) 0.8628(3) 0.90769(10) 0.0472(9) Uani 1 1 d . . .
P1 P 0.60383(12) 0.59481(10) 0.87541(4) 0.0350(3) Uani 1 1 d . . .
P2 P 0.47696(12) 0.83448(10) 0.80963(4) 0.0348(3) Uani 1 1 d . . .
S1 S 0.81285(12) 0.86070(11) 0.86528(4) 0.0492(4) Uani 1 1 d . . .
S2 S 0.93031(14) 1.04893(13) 0.91169(5) 0.0681(5) Uani 1 1 d . . .
C1 C 0.7958(5) 0.9662(4) 0.89807(15) 0.0419(13) Uani 1 1 d . . .
C2 C 0.6903(5) 1.0032(4) 0.91811(16) 0.0469(14) Uani 1 1 d . . .
H2 H 0.7011 1.0696 0.9318 0.056 Uiso 1 1 calc R . .
C3 C 0.5687(5) 0.9556(4) 0.92097(15) 0.0405(13) Uani 1 1 d . . .
C4 C 0.4674(5) 1.0180(4) 0.94222(16) 0.0449(14) Uani 1 1 d . . .
C5 C 0.4744(5) 1.1292(5) 0.94856(17) 0.0609(17) Uani 1 1 d . . .
H5 H 0.5441 1.1677 0.9395 0.073 Uiso 1 1 calc R . .
C6 C 0.3791(7) 1.1834(5) 0.96823(19) 0.076(2) Uani 1 1 d . . .
H6 H 0.3857 1.2578 0.9729 0.091 Uiso 1 1 calc R . .
C7 C 0.2751(6) 1.1280(6) 0.98090(17) 0.0637(19) Uani 1 1 d . . .
C8 C 0.2642(6) 1.0180(5) 0.97471(17) 0.0667(18) Uani 1 1 d . . .
H8 H 0.1932 0.9803 0.9833 0.080 Uiso 1 1 calc R . .
C9 C 0.3612(5) 0.9645(5) 0.95542(16) 0.0525(15) Uani 1 1 d . . .
H9 H 0.3546 0.8899 0.9512 0.063 Uiso 1 1 calc R . .
Cl10 Cl 0.15492(19) 1.19696(16) 1.00548(6) 0.1123(8) Uani 1 1 d . . .
C11 C 1.0542(5) 1.0007(5) 0.88100(18) 0.0746(19) Uani 1 1 d . . .
H11A H 1.0653 0.9241 0.8856 0.089 Uiso 1 1 calc R . .
H11B H 1.1322 1.0379 0.8890 0.089 Uiso 1 1 calc R . .
H11C H 1.0323 1.0139 0.8517 0.089 Uiso 1 1 calc R . .
C12 C 0.7380(4) 0.5218(4) 0.90158(14) 0.0360(12) Uani 1 1 d . . .
C13 C 0.7321(5) 0.4115(4) 0.91015(16) 0.0510(15) Uani 1 1 d . . .
H13 H 0.6597 0.3720 0.9015 0.061 Uiso 1 1 calc R . .
C14 C 0.8328(6) 0.3602(5) 0.93132(18) 0.0631(17) Uani 1 1 d . . .
H14 H 0.8282 0.2862 0.9369 0.076 Uiso 1 1 calc R . .
C15 C 0.9393(6) 0.4171(6) 0.94413(18) 0.0660(19) Uani 1 1 d . . .
H15 H 1.0074 0.3822 0.9584 0.079 Uiso 1 1 calc R . .
C16 C 0.9454(5) 0.5256(6) 0.93588(18) 0.0693(19) Uani 1 1 d . . .
H16 H 1.0177 0.5649 0.9447 0.083 Uiso 1 1 calc R . .
C17 C 0.8450(5) 0.5775(5) 0.91447(16) 0.0524(15) Uani 1 1 d . . .
H17 H 0.8506 0.6514 0.9088 0.063 Uiso 1 1 calc R . .
C18 C 0.5720(4) 0.5184(4) 0.82704(15) 0.0353(12) Uani 1 1 d . . .
C19 C 0.6714(5) 0.4706(4) 0.80647(17) 0.0474(14) Uani 1 1 d . . .
H19 H 0.7528 0.4678 0.8196 0.057 Uiso 1 1 calc R . .
C20 C 0.6502(6) 0.4275(4) 0.76673(18) 0.0576(16) Uani 1 1 d . . .
H20 H 0.7181 0.3970 0.7532 0.069 Uiso 1 1 calc R . .
C21 C 0.5316(6) 0.4285(4) 0.74688(18) 0.0623(17) Uani 1 1 d . . .
H21 H 0.5182 0.3984 0.7201 0.075 Uiso 1 1 calc R . .
C22 C 0.4329(6) 0.4743(4) 0.76690(18) 0.0545(15) Uani 1 1 d . . .
H22 H 0.3515 0.4752 0.7537 0.065 Uiso 1 1 calc R . .
C23 C 0.4526(5) 0.5189(4) 0.80615(16) 0.0407(13) Uani 1 1 d . . .
H23 H 0.3842 0.5504 0.8191 0.049 Uiso 1 1 calc R . .
C24 C 0.4767(4) 0.5603(4) 0.90996(15) 0.0357(12) Uani 1 1 d . . .
C25 C 0.4666(5) 0.6252(4) 0.94505(16) 0.0523(15) Uani 1 1 d . . .
H25 H 0.5202 0.6849 0.9490 0.063 Uiso 1 1 calc R . .
C26 C 0.3779(6) 0.6025(5) 0.97441(19) 0.0709(19) Uani 1 1 d . . .
H26 H 0.3737 0.6463 0.9981 0.085 Uiso 1 1 calc R . .
C27 C 0.2966(5) 0.5170(5) 0.96909(19) 0.0640(18) Uani 1 1 d . . .
H27 H 0.2371 0.5020 0.9890 0.077 Uiso 1 1 calc R . .
C28 C 0.3036(5) 0.4533(5) 0.9340(2) 0.0623(17) Uani 1 1 d . . .
H28 H 0.2467 0.3960 0.9296 0.075 Uiso 1 1 calc R . .
C29 C 0.3940(5) 0.4733(4) 0.90508(17) 0.0524(15) Uani 1 1 d . . .
H29 H 0.3994 0.4276 0.8819 0.063 Uiso 1 1 calc R . .
C30 C 0.3178(4) 0.7764(4) 0.81567(16) 0.0359(12) Uani 1 1 d . . .
C31 C 0.2801(5) 0.7606(4) 0.85651(16) 0.0458(14) Uani 1 1 d . . .
H31 H 0.3328 0.7838 0.8792 0.055 Uiso 1 1 calc R . .
C32 C 0.1654(5) 0.7110(4) 0.86370(19) 0.0597(16) Uani 1 1 d . . .
H32 H 0.1409 0.7013 0.8911 0.072 Uiso 1 1 calc R . .
C33 C 0.0876(5) 0.6758(4) 0.8304(2) 0.0605(17) Uani 1 1 d . . .
H33 H 0.0103 0.6422 0.8353 0.073 Uiso 1 1 calc R . .
C34 C 0.1237(5) 0.6902(4) 0.78973(19) 0.0533(15) Uani 1 1 d . . .
H34 H 0.0711 0.6660 0.7671 0.064 Uiso 1 1 calc R . .
C35 C 0.2383(5) 0.7406(4) 0.78262(16) 0.0432(13) Uani 1 1 d . . .
H35 H 0.2622 0.7506 0.7551 0.052 Uiso 1 1 calc R . .
C36 C 0.5010(4) 0.8179(4) 0.75355(15) 0.0378(13) Uani 1 1 d . . .
C37 C 0.4502(5) 0.8880(4) 0.72322(16) 0.0497(14) Uani 1 1 d . . .
H37 H 0.4050 0.9488 0.7314 0.060 Uiso 1 1 calc R . .
C38 C 0.4652(6) 0.8695(5) 0.68067(19) 0.0682(18) Uani 1 1 d . . .
H38 H 0.4315 0.9178 0.6605 0.082 Uiso 1 1 calc R . .
C39 C 0.5307(6) 0.7790(6) 0.66886(19) 0.073(2) Uani 1 1 d . . .
H39 H 0.5406 0.7655 0.6404 0.087 Uiso 1 1 calc R . .
C40 C 0.5813(6) 0.7085(5) 0.6984(2) 0.0679(19) Uani 1 1 d . . .
H40 H 0.6247 0.6469 0.6901 0.081 Uiso 1 1 calc R . .
C41 C 0.5679(5) 0.7292(4) 0.74065(17) 0.0493(14) Uani 1 1 d . . .
H41 H 0.6048 0.6821 0.7607 0.059 Uiso 1 1 calc R . .
C42 C 0.4539(5) 0.9806(4) 0.81500(14) 0.0356(12) Uani 1 1 d . . .
C43 C 0.5604(5) 1.0468(4) 0.81392(16) 0.0501(15) Uani 1 1 d . . .
H43 H 0.6395 1.0157 0.8095 0.060 Uiso 1 1 calc R . .
C44 C 0.5520(6) 1.1572(4) 0.81915(18) 0.0630(17) Uani 1 1 d . . .
H44 H 0.6245 1.2004 0.8180 0.076 Uiso 1 1 calc R . .
C45 C 0.4370(7) 1.2032(4) 0.82608(18) 0.0669(18) Uani 1 1 d . . .
H45 H 0.4310 1.2780 0.8298 0.080 Uiso 1 1 calc R . .
C46 C 0.3308(6) 1.1398(5) 0.82760(18) 0.0647(18) Uani 1 1 d . . .
H46 H 0.2522 1.1717 0.8321 0.078 Uiso 1 1 calc R . .
C47 C 0.3390(5) 1.0282(4) 0.82253(16) 0.0483(14) Uani 1 1 d . . .
H47 H 0.2663 0.9855 0.8243 0.058 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 O1 2.071(3) . ?
Cu P1 2.2453(14) . ?
Cu S1 2.2724(14) . ?
Cu P2 2.3154(14) . ?
O1 C3 1.258(5) . ?
P1 C18 1.818(5) . ?
P1 C24 1.821(5) . ?
P1 C12 1.831(5) . ?
P2 C42 1.823(5) . ?
P2 C36 1.824(5) . ?
P2 C30 1.835(5) . ?
S1 C1 1.680(5) . ?
S2 C11 1.768(5) . ?
S2 C1 1.774(5) . ?
C1 C2 1.383(6) . ?
C2 C3 1.410(6) . ?
C3 C4 1.500(6) . ?
C4 C9 1.378(6) . ?
C4 C5 1.385(7) . ?
C5 C6 1.379(7) . ?
C6 C7 1.364(8) . ?
C7 C8 1.372(8) . ?
C7 Cl10 1.738(6) . ?
C8 C9 1.382(7) . ?
C12 C17 1.359(6) . ?
C12 C13 1.387(6) . ?
C13 C14 1.374(7) . ?
C14 C15 1.361(7) . ?
C15 C16 1.362(7) . ?
C16 C17 1.379(7) . ?
C18 C23 1.386(6) . ?
C18 C19 1.390(6) . ?
C19 C20 1.377(7) . ?
C20 C21 1.364(7) . ?
C21 C22 1.365(7) . ?
C22 C23 1.368(6) . ?
C24 C25 1.380(6) . ?
C24 C29 1.382(6) . ?
C25 C26 1.381(7) . ?
C26 C27 1.359(7) . ?
C27 C28 1.368(7) . ?
C28 C29 1.377(7) . ?
C30 C35 1.377(6) . ?
C30 C31 1.390(6) . ?
C31 C32 1.379(6) . ?
C32 C33 1.372(7) . ?
C33 C34 1.377(7) . ?
C34 C35 1.382(6) . ?
C36 C41 1.373(6) . ?
C36 C37 1.379(6) . ?
C37 C38 1.388(7) . ?
C38 C39 1.371(8) . ?
C39 C40 1.363(8) . ?
C40 C41 1.382(7) . ?
C42 C47 1.372(6) . ?
C42 C43 1.385(6) . ?
C43 C44 1.373(6) . ?
C44 C45 1.360(7) . ?
C45 C46 1.363(7) . ?
C46 C47 1.386(6) . ?
