#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/06/7100687.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_7100687
loop_
_publ_author_name
'Kenneth Karlin'
'Yunho Lee'
'Amy A. Narducci Sarjeant'
_publ_section_title
;
A molecular pinwheel multicopper(I) cluster,
[(LS-)6CuI13(S2-)2]3+ with u4-sulfido, u3-thiolato and (terminal)
nitrogen ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513768c
_journal_year                    2006
_chemical_formula_moiety         'C66 H102 Cu13 N12 S8, 3(Cl O4)'
_chemical_formula_sum            'C66 H102 Cl3 Cu13 N12 O12 S8'
_chemical_formula_weight         2444.45
_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                90.538(5)
_cell_angle_beta                 104.774(3)
_cell_angle_gamma                117.284(4)
_cell_formula_units_Z            2
_cell_length_a                   14.4548(6)
_cell_length_b                   15.4470(9)
_cell_length_c                   23.9059(8)
_cell_volume                     4537.3(4)
_exptl_crystal_density_diffrn    1.789
_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               7100687
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
Cu1 Cu 1.5000 0.5000 0.0000 0.01868(13) Uani 1 2 d S . .
Cu2 Cu 1.31446(4) 0.49932(4) -0.015256(19) 0.02513(11) Uani 1 1 d . . .
Cu3 Cu 1.53661(4) 0.60315(3) -0.086841(18) 0.02147(10) Uani 1 1 d . . .
Cu4 Cu 1.59644(4) 0.66145(4) 0.073742(19) 0.02633(11) Uani 1 1 d . . .
Cu5 Cu 1.77768(4) 0.71320(4) 0.04369(2) 0.03210(13) Uani 1 1 d . . .
Cu6 Cu 1.35032(4) 0.46872(4) -0.16418(2) 0.02637(11) Uani 1 1 d . . .
Cu7 Cu 1.33771(4) 0.49372(4) 0.09863(2) 0.03369(13) Uani 1 1 d . . .
S1 S 1.47475(8) 0.62784(7) -0.01402(4) 0.02283(19) Uani 1 1 d . . .
S2 S 1.20916(8) 0.37498(9) 0.02642(4) 0.0310(2) Uani 1 1 d . . .
S3 S 1.51834(8) 0.50500(7) -0.16470(4) 0.02355(19) Uani 1 1 d . . .
S4 S 1.75215(8) 0.66872(8) 0.12980(4) 0.0310(2) Uani 1 1 d . . .
N1 N 1.1701(3) 0.5083(3) -0.06413(15) 0.0355(9) Uani 1 1 d . . .
N2 N 1.6244(3) 0.7313(2) -0.12600(14) 0.0272(7) Uani 1 1 d . . .
N3 N 1.6121(4) 0.7698(3) 0.14084(16) 0.0393(9) Uani 1 1 d . . .
N4 N 1.8508(3) 0.8622(3) 0.04647(16) 0.0416(10) Uani 1 1 d . . .
N5 N 1.2776(3) 0.5311(3) -0.22107(14) 0.0291(8) Uani 1 1 d . . .
N6 N 1.2775(4) 0.5756(4) 0.12881(16) 0.0460(11) Uani 1 1 d . . .
Cu8 Cu 0.5000 0.0000 0.5000 0.01952(13) Uani 1 2 d S . .
Cu9 Cu 0.30517(3) -0.14722(3) 0.45447(2) 0.02211(10) Uani 1 1 d . . .
Cu10 Cu 0.42782(4) 0.06188(3) 0.574197(19) 0.02163(10) Uani 1 1 d . . .
Cu11 Cu 0.55160(3) -0.10625(3) 0.572674(19) 0.01967(10) Uani 1 1 d . . .
Cu12 Cu 0.29048(4) -0.12228(4) 0.58115(2) 0.02660(11) Uani 1 1 d . . .
Cu13 Cu 0.28005(4) 0.07720(4) 0.47096(2) 0.02627(11) Uani 1 1 d . . .
Cu14 Cu 0.61207(4) 0.26740(4) 0.51609(2) 0.02546(11) Uani 1 1 d . . .
S8 S 0.41934(7) -0.04845(7) 0.40680(4) 0.01950(18) Uani 1 1 d . . .
S9 S 0.27313(7) -0.24754(7) 0.52349(4) 0.02379(19) Uani 1 1 d . . .
S10 S 0.24314(8) -0.00950(8) 0.54496(4) 0.0248(2) Uani 1 1 d . . .
S11 S 0.56705(7) -0.21893(7) 0.52120(4) 0.02178(19) Uani 1 1 d . . .
N7 N 0.1313(2) -0.2179(2) 0.41004(14) 0.0257(7) Uani 1 1 d . . .
N8 N 0.4330(3) 0.1754(3) 0.63332(14) 0.0272(7) Uani 1 1 d . . .
N9 N 0.5351(2) -0.1979(2) 0.64347(13) 0.0207(6) Uani 1 1 d . . .
N10 N 0.2884(3) -0.1322(3) 0.66610(15) 0.0306(8) Uani 1 1 d . . .
N11 N 0.1600(3) 0.0668(3) 0.39920(15) 0.0278(7) Uani 1 1 d . . .
N12 N 0.6957(3) 0.3915(3) 0.57646(14) 0.0289(7) Uani 1 1 d . . .
C1 C 1.2642(4) 0.5117(3) -0.27875(18) 0.0344(10) Uani 1 1 d . . .
H1A H 1.2930 0.4728 -0.2906 0.041 Uiso 1 1 calc R . .
C2 C 1.2101(4) 0.5464(4) -0.3210(2) 0.0429(12) Uani 1 1 d . . .
H2A H 1.2031 0.5325 -0.3611 0.051 Uiso 1 1 calc R . .
C3 C 1.1669(5) 0.6011(4) -0.3042(2) 0.0494(13) Uani 1 1 d . . .
H3A H 1.1286 0.6248 -0.3326 0.059 Uiso 1 1 calc R . .
C4 C 1.1795(4) 0.6216(4) -0.2452(2) 0.0427(12) Uani 1 1 d . . .
H4A H 1.1497 0.6591 -0.2328 0.051 Uiso 1 1 calc R . .
C5 C 1.2366(3) 0.5863(3) -0.20473(17) 0.0311(9) Uani 1 1 d . . .
C6 C 1.2480(4) 0.6031(4) -0.14115(18) 0.0348(10) Uani 1 1 d . . .
H6A H 1.2459 0.6646 -0.1316 0.042 Uiso 1 1 calc R . .
H6B H 1.3185 0.6096 -0.1174 0.042 Uiso 1 1 calc R . .
C7 C 1.1545(3) 0.5157(4) -0.12755(18) 0.0372(11) Uani 1 1 d . . .
H7A H 1.0870 0.5203 -0.1437 0.045 Uiso 1 1 calc R . .
H7B H 1.1446 0.4545 -0.1478 0.045 Uiso 1 1 calc R . .
C8 C 1.1766(5) 0.5943(4) -0.0337(2) 0.0474(13) Uani 1 1 d . . .
H8A H 1.1105 0.5993 -0.0513 0.071 Uiso 1 1 calc R . .
H8B H 1.2402 0.6538 -0.0370 0.071 Uiso 1 1 calc R . .
H8C H 1.1836 0.5873 0.0077 0.071 Uiso 1 1 calc R . .
C9 C 1.0741(3) 0.4175(4) -0.06018(19) 0.0400(12) Uani 1 1 d . . .
H9A H 1.0614 0.3636 -0.0889 0.048 Uiso 1 1 calc R . .
H9B H 1.0096 0.4280 -0.0717 0.048 Uiso 1 1 calc R . .
C10 C 1.0827(3) 0.3842(4) -0.00035(19) 0.0378(11) Uani 1 1 d . . .
H10A H 1.0841 0.4337 0.0276 0.045 Uiso 1 1 calc R . .
C11 C 0.9831(3) 0.2855(4) -0.0049(2) 0.0479(13) Uani 1 1 d . . .
H11A H 0.9171 0.2903 -0.0231 0.072 Uiso 1 1 calc R . .
H11B H 0.9829 0.2676 0.0343 0.072 Uiso 1 1 calc R . .
H11C H 0.9853 0.2350 -0.0288 0.072 Uiso 1 1 calc R . .
C12 C 1.9455(4) 0.9120(4) 0.0891(2) 0.0474(13) Uani 1 1 d . . .
H12A H 1.9722 0.8761 0.1142 0.057 Uiso 1 1 calc R . .
C13 C 2.0049(4) 1.0133(4) 0.0974(2) 0.0596(17) Uani 1 1 d . . .
H13A H 2.0702 1.0464 0.1287 0.071 Uiso 1 1 calc R . .
C14 C 1.9698(5) 1.0647(4) 0.0611(3) 0.0649(18) Uani 1 1 d . . .
H14A H 2.0110 1.1344 0.0659 0.078 Uiso 1 1 calc R . .
C15 C 1.8727(5) 1.0153(4) 0.0163(3) 0.0583(16) Uani 1 1 d . . .
H15A H 1.8476 1.0505 -0.0104 0.070 Uiso 1 1 calc R . .
C16 C 1.8130(4) 0.9134(4) 0.0113(2) 0.0428(12) Uani 1 1 d . . .
C17 C 1.7070(4) 0.8551(3) -0.03531(19) 0.0369(10) Uani 1 1 d . . .
H17A H 1.6737 0.8977 -0.0481 0.044 Uiso 1 1 calc R . .
H17B H 1.6564 0.8002 -0.0193 0.044 Uiso 1 1 calc R . .
C18 C 1.7247(3) 0.8146(3) -0.08676(18) 0.0345(10) Uani 1 1 d . . .
H18A H 1.7550 0.8682 -0.1098 0.041 Uiso 1 1 calc R . .
H18B H 1.7794 0.7921 -0.0721 0.041 Uiso 1 1 calc R . .
C19 C 1.5466(4) 0.7662(3) -0.15258(19) 0.0349(10) Uani 1 1 d . . .
H19A H 1.5805 0.8209 -0.1736 0.052 Uiso 1 1 calc R . .
H19B H 1.5255 0.7888 -0.1219 0.052 Uiso 1 1 calc R . .
H19C H 1.4818 0.7123 -0.1800 0.052 Uiso 1 1 calc R . .
C20 C 1.6592(3) 0.6975(3) -0.17111(17) 0.0312(9) Uani 1 1 d . . .
H20A H 1.7230 0.6891 -0.1514 0.037 Uiso 1 1 calc R . .
H20B H 1.6828 0.7496 -0.1960 0.037 Uiso 1 1 calc R . .
C21 C 1.5726(3) 0.6021(3) -0.20998(17) 0.0292(9) Uani 1 1 d . . .
H21A H 1.5118 0.6129 -0.2333 0.035 Uiso 1 1 calc R . .
C22 C 1.6181(4) 0.5702(4) -0.25189(19) 0.0400(11) Uani 1 1 d . . .
H22A H 1.6502 0.6237 -0.2740 0.060 Uiso 1 1 calc R . .
H22B H 1.5593 0.5119 -0.2790 0.060 Uiso 1 1 calc R . .
H22C H 1.6740 0.5544 -0.2297 0.060 Uiso 1 1 calc R . .
C23 C 1.1963(4) 0.5259(5) 0.1522(2) 0.0551(15) Uani 1 1 d . . .
H23A H 1.1686 0.4567 0.1508 0.066 Uiso 1 1 calc R . .
C24 C 1.1506(5) 0.5712(6) 0.1786(2) 0.0646(19) Uani 1 1 d . . .
H24A H 1.0942 0.5346 0.1957 0.078 Uiso 1 1 calc R . .
C25 C 1.1905(5) 0.6707(7) 0.1789(3) 0.070(2) Uani 1 1 d . . .
H25A H 1.1619 0.7041 0.1967 0.084 Uiso 1 1 calc R . .
C26 C 1.2714(6) 0.7222(6) 0.1537(2) 0.0633(17) Uani 1 1 d . . .
H26A H 1.2979 0.7909 0.1531 0.076 Uiso 1 1 calc R . .
C27 C 1.3143(5) 0.6717(5) 0.1290(2) 0.0509(15) Uani 1 1 d . . .
C28 C 1.4131(5) 0.7264(4) 0.1073(2) 0.0479(13) Uani 1 1 d . . .
H28A H 1.4087 0.6851 0.0737 0.058 Uiso 1 1 calc R . .
H28B H 1.4162 0.7881 0.0942 0.058 Uiso 1 1 calc R . .
C29 C 1.5135(4) 0.7495(4) 0.1570(2) 0.0442(12) Uani 1 1 d . . .
H29A H 1.5299 0.8075 0.1836 0.053 Uiso 1 1 calc R . .
H29B H 1.4962 0.6933 0.1794 0.053 Uiso 1 1 calc R . .
C30 C 1.6507(6) 0.8632(4) 0.1164(2) 0.0602(17) Uani 1 1 d . . .
H30A H 1.6589 0.9155 0.1439 0.090 Uiso 1 1 calc R . .
H30B H 1.5978 0.8555 0.0791 0.090 Uiso 1 1 calc R . .
H30C H 1.7212 0.8808 0.1100 0.090 Uiso 1 1 calc R . .
C31 C 1.6950(4) 0.7766(4) 0.19401(19) 0.0454(12) Uani 1 1 d . . .
H31A H 1.6603 0.7209 0.2149 0.054 Uiso 1 1 calc R . .
H31B H 1.7198 0.8381 0.2199 0.054 Uiso 1 1 calc R . .
C33 C 1.7938(4) 0.7754(4) 0.18438(19) 0.0452(13) Uani 1 1 d . . .
H33A H 1.8368 0.8376 0.1698 0.054 Uiso 1 1 calc R . .
C34 C 1.8646(4) 0.7692(4) 0.2419(2) 0.0536(15) Uani 1 1 d . . .
H34A H 1.8884 0.8265 0.2705 0.080 Uiso 1 1 calc R . .
H34B H 1.9284 0.7682 0.2354 0.080 Uiso 1 1 calc R . .
H34C H 1.8225 0.7088 0.2567 0.080 Uiso 1 1 calc R . .
C35 C 0.1374(3) 0.1428(3) 0.3978(2) 0.0341(10) Uani 1 1 d . . .
H35A H 0.1605 0.1852 0.4332 0.041 Uiso 1 1 calc R . .
C36 C 0.0821(4) 0.1611(4) 0.3472(2) 0.0443(12) Uani 1 1 d . . .
H36A H 0.0659 0.2141 0.3480 0.053 Uiso 1 1 calc R . .
C37 C 0.0509(4) 0.1013(4) 0.2957(2) 0.0408(11) Uani 1 1 d . . .
H37A H 0.0170 0.1153 0.2599 0.049 Uiso 1 1 calc R . .
C38 C 0.0689(3) 0.0212(3) 0.29598(19) 0.0338(10) Uani 1 1 d . . .
H38A H 0.0453 -0.0222 0.2609 0.041 Uiso 1 1 calc R . .
C39 C 0.1226(3) 0.0048(3) 0.34906(18) 0.0267(8) Uani 1 1 d . . .
C40 C 0.1459(3) -0.0803(3) 0.35185(18) 0.0294(9) Uani 1 1 d . . .
H40A H 0.2252 -0.0557 0.3679 0.035 Uiso 1 1 calc R . .
H40B H 0.1220 -0.1159 0.3119 0.035 Uiso 1 1 calc R . .
C41 C 0.0864(3) -0.1508(3) 0.39047(18) 0.0264(8) Uani 1 1 d . . .
H41A H 0.0912 -0.1119 0.4252 0.032 Uiso 1 1 calc R . .
H41B H 0.0085 -0.1905 0.3684 0.032 Uiso 1 1 calc R . .
C42 C 0.1125(3) -0.2853(3) 0.35997(18) 0.0327(9) Uani 1 1 d . . .
H42A H 0.0346 -0.3208 0.3391 0.049 Uiso 1 1 calc R . .
H42B H 0.1377 -0.3325 0.3738 0.049 Uiso 1 1 calc R . .
H42C H 0.1527 -0.2476 0.3335 0.049 Uiso 1 1 calc R . .
C43 C 0.0745(3) -0.2736(3) 0.45266(18) 0.0293(9) Uani 1 1 d . . .
H43A H -0.0017 -0.3209 0.4309 0.035 Uiso 1 1 calc R . .
H43B H 0.0726 -0.2266 0.4802 0.035 Uiso 1 1 calc R . .
C44 C 0.1267(3) -0.3294(3) 0.48748(18) 0.0307(9) Uani 1 1 d . . .
H44A H 0.1188 -0.3834 0.4602 0.037 Uiso 1 1 calc R . .
C45 C 0.0694(3) -0.3747(4) 0.5330(2) 0.0392(11) Uani 1 1 d . . .
H45A H -0.0089 -0.4147 0.5139 0.059 Uiso 1 1 calc R . .
H45B H 0.0818 -0.3223 0.5619 0.059 Uiso 1 1 calc R . .
H45C H 0.0982 -0.4164 0.5525 0.059 Uiso 1 1 calc R . .
C46 C 0.7512(4) 0.4759(3) 0.55738(19) 0.0352(10) Uani 1 1 d . . .
H46A H 0.7475 0.4743 0.5171 0.042 Uiso 1 1 calc R . .
C47 C 0.8136(5) 0.5652(4) 0.5937(2) 0.0551(15) Uani 1 1 d . . .
H47A H 0.8520 0.6239 0.5788 0.066 Uiso 1 1 calc R . .
C48 C 0.8187(6) 0.5669(4) 0.6520(2) 0.0676(19) Uani 1 1 d . . .
H48A H 0.8617 0.6270 0.6782 0.081 Uiso 1 1 calc R . .
C49 C 0.7613(5) 0.4809(4) 0.6722(2) 0.0477(13) Uani 1 1 d . . .
H49A H 0.7637 0.4815 0.7123 0.057 Uiso 1 1 calc R . .
C50 C 0.6998(4) 0.3935(3) 0.63369(18) 0.0326(9) Uani 1 1 d . . .
C51 C 0.6306(4) 0.2979(3) 0.65194(18) 0.0318(9) Uani 1 1 d . . .
H51A H 0.6584 0.3007 0.6947 0.038 Uiso 1 1 calc R . .
H51B H 0.6341 0.2435 0.6320 0.038 Uiso 1 1 calc R . .
C52 C 0.5123(4) 0.2787(3) 0.63597(17) 0.0301(9) Uani 1 1 d . . .
H52A H 0.5057 0.3197 0.6653 0.036 Uiso 1 1 calc R . .
H52B H 0.4943 0.2998 0.5975 0.036 Uiso 1 1 calc R . .
C53 C 0.4538(5) 0.1440(4) 0.69127(18) 0.0423(11) Uani 1 1 d . . .
H53A H 0.4609 0.1923 0.7212 0.063 Uiso 1 1 calc R . .
H53B H 0.5213 0.1394 0.6999 0.063 Uiso 1 1 calc R . .
H53C H 0.3931 0.0796 0.6912 0.063 Uiso 1 1 calc R . .
C54 C 0.3245(4) 0.1690(3) 0.61458(19) 0.0341(10) Uani 1 1 d . . .
H54A H 0.3197 0.2026 0.5797 0.041 Uiso 1 1 calc R . .
H54B H 0.3173 0.2054 0.6461 0.041 Uiso 1 1 calc R . .
C55 C 0.2297(4) 0.0660(4) 0.59992(19) 0.0344(10) Uani 1 1 d . . .
H55A H 0.2304 0.0349 0.6364 0.041 Uiso 1 1 calc R . .
C56 C 0.1214(4) 0.0661(4) 0.5781(3) 0.0480(13) Uani 1 1 d . . .
H56A H 0.1122 0.1015 0.6087 0.072 Uiso 1 1 calc R . .
H56B H 0.0621 -0.0018 0.5683 0.072 Uiso 1 1 calc R . .
H56C H 0.1201 0.0988 0.5432 0.072 Uiso 1 1 calc R . .
C57 C 0.1965(4) -0.1434(4) 0.6770(2) 0.0434(12) Uani 1 1 d . . .
H57A H 0.1359 -0.1547 0.6449 0.052 Uiso 1 1 calc R . .
C58 C 0.1872(5) -0.1393(5) 0.7325(3) 0.0586(16) Uani 1 1 d . . .
H58A H 0.1209 -0.1487 0.7384 0.070 Uiso 1 1 calc R . .
C59 C 0.2740(5) -0.1215(5) 0.7791(2) 0.0567(15) Uani 1 1 d . . .
H59A H 0.2693 -0.1173 0.8178 0.068 Uiso 1 1 calc R . .
C60 C 0.3691(4) -0.1096(4) 0.7693(2) 0.0393(11) Uani 1 1 d . . .
H60A H 0.4308 -0.0964 0.8012 0.047 Uiso 1 1 calc R . .
C61 C 0.3732(4) -0.1172(3) 0.71185(18) 0.0299(9) Uani 1 1 d . . .
C62 C 0.4725(3) -0.1082(3) 0.69803(17) 0.0270(8) Uani 1 1 d . . .
H62A H 0.5345 -0.0823 0.7342 0.032 Uiso 1 1 calc R . .
H62B H 0.4916 -0.0610 0.6699 0.032 Uiso 1 1 calc R . .
C63 C 0.4529(3) -0.2075(3) 0.67209(16) 0.0243(8) Uani 1 1 d . . .
H63A H 0.4539 -0.2486 0.7036 0.029 Uiso 1 1 calc R . .
H63B H 0.3799 -0.2416 0.6432 0.029 Uiso 1 1 calc R . .
C64 C 0.6444(3) -0.1508(3) 0.68621(17) 0.0277(9) Uani 1 1 d . . .
H64A H 0.6442 -0.1883 0.7191 0.042 Uiso 1 1 calc R . .
H64B H 0.6638 -0.0833 0.7006 0.042 Uiso 1 1 calc R . .
H64C H 0.6976 -0.1495 0.6673 0.042 Uiso 1 1 calc R . .
C65 C 0.5085(3) -0.2973(3) 0.61809(17) 0.0258(8) Uani 1 1 d . . .
H65A H 0.4307 -0.3326 0.5952 0.031 Uiso 1 1 calc R . .
H65B H 0.5193 -0.3347 0.6503 0.031 Uiso 1 1 calc R . .
C67 C 0.5772(3) -0.2957(3) 0.57848(17) 0.0250(8) Uani 1 1 d . . .
H67A H 0.6549 -0.2659 0.6028 0.030 Uiso 1 1 calc R . .
C68 C 0.5426(4) -0.3988(3) 0.5513(2) 0.0377(10) Uani 1 1 d . . .
H68A H 0.5516 -0.4379 0.5822 0.057 Uiso 1 1 calc R . .
H68B H 0.5878 -0.3955 0.5261 0.057 Uiso 1 1 calc R . .
H68C H 0.4661 -0.4297 0.5278 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.75515(10) 0.63099(10) 0.42365(6) 0.0463(3) Uani 1 1 d . . .
O1 O 0.8044(3) 0.6826(3) 0.38211(16) 0.0473(8) Uani 1 1 d . A .
O2 O 0.822(2) 0.705(2) 0.4791(10) 0.093(7) Uani 0.45 1 d P A 1
O3 O 0.6493(18) 0.6059(16) 0.4181(12) 0.105(10) Uani 0.41 1 d P A 1
O2' O 0.7606(16) 0.6871(17) 0.4710(9) 0.087(7) Uani 0.55 1 d P A 2
O3' O 0.6417(9) 0.5740(11) 0.3875(7) 0.094(4) Uani 0.59 1 d P A 2
O4 O 0.7871(4) 0.5574(3) 0.43892(18) 0.0628(11) Uani 1 1 d . A .
Cl2 Cl 0.99119(15) 0.25953(17) 0.17066(7) 0.0392(4) Uani 0.86 1 d P B 1
Cl2' Cl 1.0101(9) 0.3083(7) 0.1755(5) 0.030(2) Uani 0.14 1 d P B 2
O5 O 0.9194(4) 0.1539(4) 0.1629(2) 0.0517(11) Uani 0.81 1 d P B 1
O5' O 1.0232(17) 0.3918(16) 0.1982(10) 0.057(5) Uani 0.19 1 d P B 2
O6 O 1.0816(3) 0.2814(4) 0.1483(2) 0.0804(15) Uani 1 1 d . . .
O7 O 0.9420(10) 0.3117(10) 0.1393(7) 0.065(4) Uani 0.56 1 d P B 1
O7' O 0.9052(14) 0.2676(17) 0.1355(10) 0.096(7) Uani 0.44 1 d P B 2
O8 O 1.0258(5) 0.2910(4) 0.2298(2) 0.0966(18) Uani 1 1 d . . .
Cl3 Cl 0.79477(13) 0.07474(11) 0.81735(6) 0.0593(4) Uani 1 1 d . . .
O9 O 0.7099(4) 0.0828(4) 0.7760(3) 0.0988(19) Uani 1 1 d . C .
O10 O 0.8944(7) 0.1496(7) 0.8123(4) 0.083(3) Uani 0.72 1 d P C 1
O10' O 0.7140(18) 0.036(2) 0.8326(17) 0.177(15) Uani 0.28 1 d P C 2
O11 O 0.7941(6) -0.0172(4) 0.8050(2) 0.106(2) Uani 1 1 d . C .
O12 O 0.7921(6) 0.0823(6) 0.8766(2) 0.0753(19) Uani 0.73 1 d P C 1
O12' O 0.875(3) 0.1617(18) 0.8505(15) 0.151(16) Uani 0.27 1 d P C 2
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 S1 2.1807(10) 2_865 ?
Cu1 S1 2.1808(10) . ?
Cu1 Cu4 2.5976(5) 2_865 ?
Cu1 Cu4 2.5976(5) . ?
Cu1 Cu2 2.6079(5) 2_865 ?
Cu1 Cu2 2.6079(5) . ?
Cu1 Cu3 2.6415(4) 2_865 ?
Cu1 Cu3 2.6416(4) . ?
Cu2 N1 2.183(3) . ?
Cu2 S1 2.2488(11) . ?
Cu2 S2 2.2643(11) . ?
Cu2 Cu7 2.6641(7) . ?
Cu2 Cu5 2.9156(8) 2_865 ?
Cu3 N2 2.178(3) . ?
Cu3 S1 2.2516(10) . ?
Cu3 S3 2.2720(11) . ?
Cu3 Cu6 2.6914(7) . ?
Cu3 Cu7 2.8921(7) 2_865 ?
Cu4 N3 2.200(4) . ?
Cu4 S1 2.2417(10) . ?
Cu4 S4 2.2587(12) . ?
Cu4 Cu5 2.6589(7) . ?
Cu5 N4 2.038(4) . ?
Cu5 S4 2.2424(11) . ?
Cu5 S2 2.2489(13) 2_865 ?
Cu5 Cu2 2.9156(8) 2_865 ?
Cu6 N5 2.027(3) . ?
Cu6 S3 2.2316(10) . ?
Cu6 S4 2.2687(11) 2_865 ?
Cu7 N6 2.047(4) . ?
Cu7 S2 2.2310(13) . ?
Cu7 S3 2.2605(10) 2_865 ?
Cu7 Cu3 2.8921(7) 2_865 ?
S2 C10 1.849(4) . ?
S2 Cu5 2.2489(13) 2_865 ?
S3 C21 1.850(4) . ?
S3 Cu7 2.2605(10) 2_865 ?
S4 C33 1.852(5) . ?
S4 Cu6 2.2687(11) 2_865 ?
N1 C8 1.460(7) . ?
N1 C9 1.479(6) . ?
N1 C7 1.488(5) . ?
N2 C19 1.470(5) . ?
N2 C20 1.481(6) . ?
N2 C18 1.487(5) . ?
N3 C29 1.468(7) . ?
N3 C31 1.472(6) . ?
N3 C30 1.476(6) . ?
N4 C16 1.342(6) . ?
N4 C12 1.346(6) . ?
N5 C5 1.344(6) . ?
N5 C1 1.353(5) . ?
N6 C27 1.327(8) . ?
N6 C23 1.341(7) . ?
Cu8 S8 2.1743(9) 2_656 ?
Cu8 S8 2.1743(8) . ?
Cu8 Cu11 2.6045(4) 2_656 ?
Cu8 Cu11 2.6045(4) . ?
Cu8 Cu9 2.6089(5) . ?
Cu8 Cu9 2.6089(5) 2_656 ?
Cu8 Cu10 2.6410(5) . ?
Cu8 Cu10 2.6410(5) 2_656 ?
Cu9 N7 2.177(3) . ?
Cu9 S8 2.2436(10) . ?
Cu9 S9 2.2622(10) . ?
Cu9 Cu14 2.6465(7) 2_656 ?
Cu10 N8 2.205(3) . ?
Cu10 S8 2.2451(10) 2_656 ?
Cu10 S10 2.2729(10) . ?
Cu10 Cu12 2.6572(7) . ?
Cu10 Cu13 2.9147(7) . ?
Cu11 N9 2.206(3) . ?
Cu11 S11 2.2471(11) . ?
Cu11 S8 2.2539(10) 2_656 ?
Cu11 Cu13 2.7410(6) 2_656 ?
Cu11 Cu14 2.8701(7) 2_656 ?
Cu12 N10 2.045(3) . ?
Cu12 S9 2.2441(11) . ?
Cu12 S10 2.2520(11) . ?
Cu13 N11 2.050(3) . ?
Cu13 S11 2.2490(11) 2_656 ?
Cu13 S10 2.2537(10) . ?
Cu13 Cu11 2.7409(6) 2_656 ?
Cu14 N12 2.037(3) . ?
Cu14 S9 2.2370(11) 2_656 ?
Cu14 S11 2.2565(10) 2_656 ?
Cu14 Cu9 2.6464(7) 2_656 ?
Cu14 Cu11 2.8700(7) 2_656 ?
S8 Cu10 2.2451(10) 2_656 ?
S8 Cu11 2.2540(10) 2_656 ?
S9 C44 1.848(4) . ?
S9 Cu14 2.2370(11) 2_656 ?
S10 C55 1.852(4) . ?
S11 C67 1.842(4) . ?
S11 Cu13 2.2489(11) 2_656 ?
S11 Cu14 2.2566(10) 2_656 ?
N7 C42 1.464(5) . ?
N7 C41 1.477(5) . ?
N7 C43 1.499(5) . ?
N8 C52 1.466(6) . ?
N8 C54 1.472(6) . ?
N8 C53 1.476(5) . ?
N9 C63 1.469(5) . ?
N9 C64 1.476(5) . ?
N9 C65 1.481(5) . ?
N10 C61 1.343(5) . ?
N10 C57 1.353(6) . ?
N11 C39 1.349(5) . ?
N11 C35 1.353(6) . ?
N12 C46 1.338(6) . ?
N12 C50 1.354(5) . ?
C1 C2 1.382(6) . ?
C2 C3 1.367(7) . ?
C3 C4 1.388(7) . ?
C4 C5 1.389(6) . ?
C5 C6 1.493(6) . ?
C6 C7 1.521(6) . ?
C9 C10 1.519(6) . ?
C10 C11 1.521(7) . ?
C12 C13 1.379(7) . ?
C13 C14 1.342(9) . ?
C14 C15 1.391(8) . ?
C15 C16 1.392(7) . ?
C16 C17 1.498(6) . ?
C17 C18 1.504(7) . ?
C20 C21 1.514(6) . ?
C21 C22 1.517(6) . ?
C23 C24 1.397(8) . ?
C24 C25 1.370(10) . ?
C25 C26 1.369(10) . ?
C26 C27 1.401(7) . ?
C27 C28 1.519(8) . ?
C28 C29 1.512(7) . ?
C31 C33 1.510(8) . ?
C33 C34 1.524(7) . ?
C35 C36 1.379(6) . ?
C36 C37 1.374(7) . ?
C37 C38 1.376(7) . ?
C38 C39 1.400(5) . ?
C39 C40 1.498(6) . ?
C40 C41 1.531(5) . ?
C43 C44 1.515(6) . ?
C44 C45 1.517(6) . ?
C46 C47 1.381(7) . ?
C47 C48 1.377(8) . ?
C48 C49 1.375(8) . ?
C49 C50 1.386(6) . ?
C50 C51 1.501(6) . ?
C51 C52 1.537(6) . ?
C54 C55 1.510(7) . ?
C55 C56 1.520(6) . ?
C57 C58 1.370(7) . ?
C58 C59 1.362(8) . ?
C59 C60 1.382(7) . ?
C60 C61 1.395(6) . ?
C61 C62 1.499(6) . ?
C62 C63 1.521(6) . ?
C65 C67 1.530(6) . ?
C67 C68 1.515(6) . ?
Cl1 O3 1.363(18) . ?
Cl1 O2' 1.382(19) . ?
Cl1 O1 1.408(4) . ?
Cl1 O4 1.429(4) . ?
Cl1 O3' 1.467(13) . ?
Cl1 O2 1.52(3) . ?
Cl2 O8 1.375(5) . ?
Cl2 O7 1.408(11) . ?
Cl2 O6 1.435(4) . ?
Cl2 O5 1.455(5) . ?
Cl2' O5' 1.31(2) . ?
Cl2' O8 1.311(11) . ?
Cl2' O7' 1.41(2) . ?
Cl2' O6 1.546(12) . ?
O5' O8 1.75(2) . ?
Cl3 O10' 1.20(3) . ?
Cl3 O12' 1.37(2) . ?
Cl3 O10 1.412(8) . ?
Cl3 O9 1.422(5) . ?
Cl3 O12 1.433(6) . ?
Cl3 O11 1.442(6) . ?
O9 O10' 1.54(4) . ?
