#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100592.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_7100592
loop_
_publ_author_name
'Alexander Rothenberger'
'R. Ahrichs'
'Christopher E. Anson'
'C. Schrodt'
'Maryam Shafaei-Fallah'
'Weifeng Shi'
_publ_section_title
;
Reactions of P/S-containing proligands with coinage
metal salts: a new route to polynuclear complexes with unusual
structural types
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512473e
_journal_year                    2005
_chemical_formula_sum            'C122 H126 Cu3 O4 P7 S6'
_chemical_formula_weight         2256.00
_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                106.226(2)
_cell_angle_beta                 102.598(2)
_cell_angle_gamma                91.228(3)
_cell_formula_units_Z            2
_cell_length_a                   14.0332(4)
_cell_length_b                   16.4359(5)
_cell_length_c                   26.1064(8)
_cell_measurement_temperature    100(2)
_cell_volume                     5620.5(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.333
_cod_database_code               7100592
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 -0.12822(3) 0.78606(2) 0.767296(16) 0.02533(9) Uani 1 1 d . . .
Cu2 Cu 0.09805(3) 0.85472(2) 0.866812(16) 0.02873(9) Uani 1 1 d . . .
Cu3 Cu 0.12789(3) 0.54071(2) 0.683986(15) 0.02199(8) Uani 1 1 d . . .
P1 P 0.03478(6) 0.65429(5) 0.78579(3) 0.02256(16) Uani 1 1 d . . .
P2 P -0.10923(6) 0.59737(5) 0.67971(3) 0.02253(16) Uani 1 1 d . . .
P3 P -0.05771(6) 0.71825(5) 0.87985(3) 0.02667(17) Uani 1 1 d . . .
P4 P -0.17994(6) 0.91003(5) 0.76032(3) 0.02280(16) Uani 1 1 d . . .
P5 P 0.21920(6) 0.95229(5) 0.87995(3) 0.02794(18) Uani 1 1 d . . .
P6 P 0.25776(5) 0.59451(5) 0.66036(3) 0.02145(15) Uani 1 1 d . . .
P7 P 0.11191(6) 0.39456(5) 0.65834(3) 0.02345(16) Uani 1 1 d . . .
S1 S 0.15484(6) 0.59605(5) 0.78275(3) 0.02586(16) Uani 1 1 d . . .
S2 S -0.00208(5) 0.60806(5) 0.64309(3) 0.02354(15) Uani 1 1 d . . .
S3 S -0.20475(6) 0.68466(5) 0.68214(3) 0.02721(16) Uani 1 1 d . . .
S4 S -0.18168(6) 0.73727(5) 0.83385(3) 0.02815(17) Uani 1 1 d . . .
S5 S 0.03915(5) 0.77289(5) 0.77813(3) 0.02403(15) Uani 1 1 d . . .
S6 S 0.03219(6) 0.81936(5) 0.92902(3) 0.03156(18) Uani 1 1 d . . .
O1 O 0.00632(16) 0.65505(13) 0.84222(9) 0.0268(5) Uani 1 1 d . . .
O2 O -0.05893(15) 0.59761(13) 0.74322(9) 0.0240(4) Uani 1 1 d . . .
O3 O -0.08468(19) 0.66091(15) 0.91527(10) 0.0377(6) Uani 1 1 d . . .
O4 O -0.15995(15) 0.50068(14) 0.65363(10) 0.0287(5) Uani 1 1 d . . .
C1 C -0.2492(3) 0.4625(2) 0.66363(16) 0.0375(8) Uani 1 1 d . . .
C2 C -0.2354(3) 0.3674(2) 0.64210(19) 0.0455(9) Uani 1 1 d . . .
H2A H -0.2360 0.3530 0.6030 0.068 Uiso 1 1 calc R . .
H2B H -0.2889 0.3335 0.6472 0.068 Uiso 1 1 calc R . .
H2C H -0.1726 0.3552 0.6623 0.068 Uiso 1 1 calc R . .
C3 C -0.3389(3) 0.4866(2) 0.62950(19) 0.0468(10) Uani 1 1 d . . .
H3A H -0.3457 0.5473 0.6443 0.070 Uiso 1 1 calc R . .
H3B H -0.3970 0.4533 0.6304 0.070 Uiso 1 1 calc R . .
H3C H -0.3324 0.4747 0.5915 0.070 Uiso 1 1 calc R . .
C4 C -0.2488(3) 0.4870(2) 0.72393(17) 0.0430(9) Uani 1 1 d . . .
H4A H -0.2575 0.5477 0.7368 0.064 Uiso 1 1 calc R . .
H4B H -0.1862 0.4753 0.7447 0.064 Uiso 1 1 calc R . .
H4C H -0.3026 0.4538 0.7295 0.064 Uiso 1 1 calc R . .
C5 C -0.0316(3) 0.6016(3) 0.94030(17) 0.0472(10) Uani 1 1 d . . .
C6 C 0.0768(4) 0.6332(3) 0.9632(2) 0.0618(12) Uani 1 1 d . . .
H6A H 0.1073 0.6342 0.9330 0.093 Uiso 1 1 calc R . .
H6B H 0.1098 0.5949 0.9828 0.093 Uiso 1 1 calc R . .
H6C H 0.0829 0.6907 0.9885 0.093 Uiso 1 1 calc R . .
C7 C -0.0825(4) 0.5990(3) 0.9855(2) 0.0614(13) Uani 1 1 d . . .
H7A H -0.1517 0.5788 0.9694 0.092 Uiso 1 1 calc R . .
H7B H -0.0776 0.6563 1.0110 0.092 Uiso 1 1 calc R . .
H7C H -0.0512 0.5604 1.0053 0.092 Uiso 1 1 calc R . .
C8 C -0.0445(4) 0.5169(3) 0.8964(2) 0.0624(13) Uani 1 1 d . . .
H8A H -0.1144 0.4982 0.8823 0.094 Uiso 1 1 calc R . .
H8B H -0.0111 0.4746 0.9122 0.094 Uiso 1 1 calc R . .
H8C H -0.0161 0.5229 0.8664 0.094 Uiso 1 1 calc R . .
C9 C -0.1315(2) 1.00244(19) 0.81969(13) 0.0281(7) Uani 1 1 d . . .
C10 C -0.1292(3) 1.0860(2) 0.81734(15) 0.0343(8) Uani 1 1 d . . .
H10A H -0.1579 1.0980 0.7841 0.041 Uiso 1 1 calc R . .
C11 C -0.0845(3) 1.1523(2) 0.86402(16) 0.0439(9) Uani 1 1 d . . .
H11A H -0.0824 1.2093 0.8623 0.053 Uiso 1 1 calc R . .
C12 C -0.0436(3) 1.1350(2) 0.91250(15) 0.0409(9) Uani 1 1 d . . .
H12A H -0.0130 1.1803 0.9440 0.049 Uiso 1 1 calc R . .
C13 C -0.0466(3) 1.0529(2) 0.91576(14) 0.0365(8) Uani 1 1 d . . .
H13A H -0.0192 1.0415 0.9494 0.044 Uiso 1 1 calc R . .
C14 C -0.0902(2) 0.9863(2) 0.86910(13) 0.0295(7) Uani 1 1 d . . .
H14A H -0.0918 0.9295 0.8711 0.035 Uiso 1 1 calc R . .
C15 C -0.1530(2) 0.93847(19) 0.70151(13) 0.0258(6) Uani 1 1 d . . .
C16 C -0.0750(2) 0.9018(2) 0.68083(13) 0.0294(7) Uani 1 1 d . . .
H16A H -0.0385 0.8638 0.6973 0.035 Uiso 1 1 calc R . .
C17 C -0.0504(2) 0.9205(2) 0.63631(14) 0.0309(7) Uani 1 1 d . . .
H17A H 0.0038 0.8966 0.6231 0.037 Uiso 1 1 calc R . .
C18 C -0.1046(3) 0.9735(2) 0.61133(14) 0.0347(8) Uani 1 1 d . . .
H18A H -0.0883 0.9857 0.5806 0.042 Uiso 1 1 calc R . .
C19 C -0.1833(3) 1.0094(2) 0.63087(14) 0.0319(7) Uani 1 1 d . . .
H19A H -0.2212 1.0454 0.6133 0.038 Uiso 1 1 calc R . .
C20 C -0.2064(2) 0.99247(19) 0.67637(13) 0.0270(7) Uani 1 1 d . . .
H20A H -0.2592 1.0181 0.6902 0.032 Uiso 1 1 calc R . .
C21 C -0.3134(2) 0.90883(18) 0.74960(13) 0.0250(6) Uani 1 1 d . . .
C22 C -0.3564(2) 0.9331(2) 0.79446(14) 0.0325(7) Uani 1 1 d . . .
H22A H -0.3164 0.9577 0.8303 0.039 Uiso 1 1 calc R . .
C23 C -0.4575(3) 0.9211(2) 0.78683(16) 0.0381(8) Uani 1 1 d . . .
H23A H -0.4864 0.9371 0.8175 0.046 Uiso 1 1 calc R . .
C24 C -0.5159(3) 0.8860(2) 0.73469(16) 0.0376(8) Uani 1 1 d . . .
H24A H -0.5851 0.8785 0.7295 0.045 Uiso 1 1 calc R . .
C25 C -0.4739(2) 0.8620(2) 0.69025(15) 0.0324(7) Uani 1 1 d . . .
H25A H -0.5143 0.8383 0.6544 0.039 Uiso 1 1 calc R . .
C26 C -0.3730(2) 0.8722(2) 0.69750(14) 0.0309(7) Uani 1 1 d . . .
H26A H -0.3445 0.8540 0.6668 0.037 Uiso 1 1 calc R . .
C27 C 0.2350(2) 1.0435(2) 0.94102(14) 0.0328(8) Uani 1 1 d . . .
C28 C 0.2158(3) 1.0312(3) 0.98855(15) 0.0424(9) Uani 1 1 d . . .
H28A H 0.1992 0.9755 0.9897 0.051 Uiso 1 1 calc R . .
C29 C 0.2209(3) 1.1009(3) 1.03456(15) 0.0468(10) Uani 1 1 d . . .
H29A H 0.2079 1.0920 1.0669 0.056 Uiso 1 1 calc R . .
C30 C 0.2443(3) 1.1814(3) 1.03374(16) 0.0437(9) Uani 1 1 d . . .
H30A H 0.2483 1.2282 1.0655 0.052 Uiso 1 1 calc R . .
C31 C 0.2619(4) 1.1946(3) 0.98711(17) 0.0536(11) Uani 1 1 d . . .
H31A H 0.2773 1.2507 0.9862 0.064 Uiso 1 1 calc R . .
C32 C 0.2574(3) 1.1255(2) 0.94083(17) 0.0484(10) Uani 1 1 d . . .
H32A H 0.2700 1.1351 0.9086 0.058 Uiso 1 1 calc R . .
C33 C 0.3357(2) 0.9042(2) 0.88426(13) 0.0311(7) Uani 1 1 d . . .
C34 C 0.3363(3) 0.8245(2) 0.84723(15) 0.0383(8) Uani 1 1 d . . .
H34A H 0.2775 0.7979 0.8214 0.046 Uiso 1 1 calc R . .
C35 C 0.4217(3) 0.7838(2) 0.84771(16) 0.0413(9) Uani 1 1 d . . .
H35A H 0.4214 0.7296 0.8222 0.050 Uiso 1 1 calc R . .
C36 C 0.5067(3) 0.8216(3) 0.88496(16) 0.0453(9) Uani 1 1 d . . .
H36A H 0.5653 0.7938 0.8851 0.054 Uiso 1 1 calc R . .
C37 C 0.5073(3) 0.9004(3) 0.92233(16) 0.0456(10) Uani 1 1 d . . .
H37A H 0.5661 0.9258 0.9485 0.055 Uiso 1 1 calc R . .
C38 C 0.4223(3) 0.9428(2) 0.92178(15) 0.0386(8) Uani 1 1 d . . .
H38A H 0.4234 0.9975 0.9468 0.046 Uiso 1 1 calc R . .
C39 C 0.2126(2) 1.0034(2) 0.82554(13) 0.0285(7) Uani 1 1 d . . .
C40 C 0.1217(3) 1.0249(2) 0.80246(14) 0.0333(7) Uani 1 1 d . . .
H40A H 0.0654 1.0100 0.8137 0.040 Uiso 1 1 calc R . .
C41 C 0.1121(3) 1.0678(2) 0.76345(16) 0.0408(9) Uani 1 1 d . . .
H41A H 0.0495 1.0827 0.7483 0.049 Uiso 1 1 calc R . .
C42 C 0.1929(3) 1.0892(2) 0.74616(16) 0.0421(9) Uani 1 1 d . . .
H42A H 0.1860 1.1191 0.7195 0.051 Uiso 1 1 calc R . .
C43 C 0.2844(3) 1.0666(2) 0.76818(17) 0.0435(9) Uani 1 1 d . . .
H43A H 0.3401 1.0802 0.7560 0.052 Uiso 1 1 calc R . .
C44 C 0.2942(3) 1.0243(2) 0.80770(15) 0.0361(8) Uani 1 1 d . . .
H44A H 0.3569 1.0094 0.8228 0.043 Uiso 1 1 calc R . .
C45 C 0.3799(2) 0.60384(18) 0.70586(12) 0.0232(6) Uani 1 1 d . . .
C46 C 0.4558(2) 0.6614(2) 0.70709(14) 0.0290(7) Uani 1 1 d . . .
H46A H 0.4448 0.6975 0.6840 0.035 Uiso 1 1 calc R . .
C47 C 0.5471(2) 0.6657(2) 0.74198(14) 0.0321(7) Uani 1 1 d . . .
H47A H 0.5985 0.7049 0.7427 0.039 Uiso 1 1 calc R . .
C48 C 0.5636(2) 0.6133(2) 0.77563(15) 0.0344(8) Uani 1 1 d . . .
H48A H 0.6261 0.6166 0.7996 0.041 Uiso 1 1 calc R . .
C49 C 0.4884(3) 0.5556(2) 0.77420(15) 0.0337(7) Uani 1 1 d . . .
H49A H 0.4998 0.5191 0.7970 0.040 Uiso 1 1 calc R . .
C50 C 0.3968(2) 0.55111(19) 0.73955(13) 0.0272(7) Uani 1 1 d . . .
H50A H 0.3455 0.5119 0.7389 0.033 Uiso 1 1 calc R . .
C51 C 0.2472(2) 0.70158(18) 0.65223(13) 0.0235(6) Uani 1 1 d . . .
C52 C 0.2785(2) 0.72679(19) 0.61165(13) 0.0276(7) Uani 1 1 d . . .
H52A H 0.3056 0.6870 0.5859 0.033 Uiso 1 1 calc R . .
C53 C 0.2708(2) 0.8093(2) 0.60819(14) 0.0301(7) Uani 1 1 d . . .
H53A H 0.2933 0.8257 0.5804 0.036 Uiso 1 1 calc R . .
C54 C 0.2304(2) 0.86800(19) 0.64522(14) 0.0301(7) Uani 1 1 d . . .
H54A H 0.2249 0.9244 0.6428 0.036 Uiso 1 1 calc R . .
C55 C 0.1981(2) 0.84333(19) 0.68589(14) 0.0282(7) Uani 1 1 d . . .
H55A H 0.1706 0.8832 0.7114 0.034 Uiso 1 1 calc R . .
C56 C 0.2058(2) 0.76068(19) 0.68942(13) 0.0268(7) Uani 1 1 d . . .
H56A H 0.1830 0.7443 0.7171 0.032 Uiso 1 1 calc R . .
C57 C 0.2714(2) 0.53177(18) 0.59283(12) 0.0243(6) Uani 1 1 d . . .
C58 C 0.3611(2) 0.5114(2) 0.57995(14) 0.0311(7) Uani 1 1 d . . .
H58A H 0.4204 0.5307 0.6071 0.037 Uiso 1 1 calc R . .
C59 C 0.3635(3) 0.4626(2) 0.52698(15) 0.0374(8) Uani 1 1 d . . .
H59A H 0.4245 0.4485 0.5183 0.045 Uiso 1 1 calc R . .
C60 C 0.2771(3) 0.4349(2) 0.48732(15) 0.0397(9) Uani 1 1 d . . .
H60A H 0.2792 0.4025 0.4513 0.048 Uiso 1 1 calc R . .
C61 C 0.1880(3) 0.4541(2) 0.49977(14) 0.0332(7) Uani 1 1 d . . .
H61A H 0.1290 0.4348 0.4724 0.040 Uiso 1 1 calc R . .
C62 C 0.1848(3) 0.50192(19) 0.55272(13) 0.0294(7) Uani 1 1 d . . .
H62A H 0.1233 0.5141 0.5615 0.035 Uiso 1 1 calc R . .
C63 C 0.0579(2) 0.34386(18) 0.58513(13) 0.0256(6) Uani 1 1 d . . .
C64 C 0.0937(3) 0.2742(2) 0.55271(14) 0.0316(7) Uani 1 1 d . . .
H64A H 0.1480 0.2487 0.5687 0.038 Uiso 1 1 calc R . .
C65 C 0.0501(3) 0.2418(2) 0.49685(14) 0.0350(8) Uani 1 1 d . . .
H65A H 0.0757 0.1952 0.4749 0.042 Uiso 1 1 calc R . .
C66 C -0.0304(3) 0.2772(2) 0.47318(14) 0.0367(8) Uani 1 1 d . . .
H66A H -0.0592 0.2554 0.4350 0.044 Uiso 1 1 calc R . .
C67 C -0.0690(3) 0.3446(2) 0.50529(15) 0.0356(8) Uani 1 1 d . . .
H67A H -0.1254 0.3678 0.4894 0.043 Uiso 1 1 calc R . .
C68 C -0.0243(2) 0.37815(19) 0.56115(14) 0.0307(7) Uani 1 1 d . . .
H68A H -0.0503 0.4248 0.5830 0.037 Uiso 1 1 calc R . .
C69 C 0.2298(2) 0.34897(18) 0.67090(13) 0.0274(7) Uani 1 1 d . . .
C70 C 0.2593(3) 0.3177(2) 0.71533(15) 0.0374(8) Uani 1 1 d . . .
H70A H 0.2164 0.3159 0.7386 0.045 Uiso 1 1 calc R . .
C71 C 0.3523(3) 0.2889(3) 0.72587(18) 0.0472(9) Uani 1 1 d . . .
H71A H 0.3722 0.2680 0.7567 0.057 Uiso 1 1 calc R . .
C72 C 0.4155(3) 0.2900(3) 0.69259(18) 0.0455(9) Uani 1 1 d . . .
H72A H 0.4779 0.2688 0.6996 0.055 Uiso 1 1 calc R . .
C73 C 0.3872(3) 0.3224(2) 0.64895(18) 0.0428(10) Uani 1 1 d . . .
H73A H 0.4310 0.3246 0.6262 0.051 Uiso 1 1 calc R . .
C74 C 0.2951(2) 0.35194(19) 0.63788(15) 0.0318(7) Uani 1 1 d . . .
H74A H 0.2765 0.3743 0.6077 0.038 Uiso 1 1 calc R . .
C75 C 0.0393(2) 0.33952(19) 0.69078(13) 0.0269(6) Uani 1 1 d . . .
C76 C 0.0114(3) 0.2521(2) 0.66939(15) 0.0356(8) Uani 1 1 d . . .
H76A H 0.0288 0.2207 0.6367 0.043 Uiso 1 1 calc R . .
C77 C -0.0412(3) 0.2108(2) 0.69539(17) 0.0415(9) Uani 1 1 d . . .
H77A H -0.0586 0.1513 0.6809 0.050 Uiso 1 1 calc R . .
C78 C -0.0684(3) 0.2558(2) 0.74220(17) 0.0415(9) Uani 1 1 d . . .
H78A H -0.1054 0.2276 0.7596 0.050 Uiso 1 1 calc R . .
C79 C -0.0417(3) 0.3424(2) 0.76383(16) 0.0417(9) Uani 1 1 d . . .
H79A H -0.0601 0.3732 0.7963 0.050 Uiso 1 1 calc R . .
C80 C 0.0115(3) 0.3842(2) 0.73850(15) 0.0335(8) Uani 1 1 d . . .
H80A H 0.0292 0.4436 0.7536 0.040 Uiso 1 1 calc R . .
C81 C 0.5579(5) 0.0420(4) 0.5738(3) 0.096(2) Uani 1 1 d . . .
H81A H 0.5672 -0.0183 0.5690 0.144 Uiso 1 1 calc R . .
H81B H 0.6037 0.0662 0.5573 0.144 Uiso 1 1 calc R . .
H81C H 0.4905 0.0479 0.5558 0.144 Uiso 1 1 calc R . .
C82 C 0.5772(4) 0.0894(3) 0.6351(3) 0.0667(14) Uani 1 1 d . . .
C83 C 0.6436(3) 0.1611(3) 0.6584(2) 0.0545(12) Uani 1 1 d . . .
H83A H 0.6753 0.1819 0.6353 0.065 Uiso 1 1 calc R . .
C84 C 0.6649(3) 0.2027(3) 0.7131(2) 0.0601(12) Uani 1 1 d . . .
H84A H 0.7092 0.2525 0.7283 0.072 Uiso 1 1 calc R . .
C85 C 0.6179(4) 0.1683(4) 0.7470(3) 0.0805(17) Uani 1 1 d . . .
H85A H 0.6319 0.1937 0.7856 0.097 Uiso 1 1 calc R . .
C86 C 0.5531(4) 0.0988(4) 0.7229(3) 0.0737(17) Uani 1 1 d . . .
H86A H 0.5210 0.0768 0.7453 0.088 Uiso 1 1 calc R . .
C87 C 0.5316(4) 0.0588(4) 0.6678(3) 0.0738(16) Uani 1 1 d . . .
H87A H 0.4854 0.0102 0.6524 0.089 Uiso 1 1 calc R . .
C88 C 0.6801(10) 0.2909(6) 1.0557(3) 0.170(5) Uani 1 1 d . . .
H88A H 0.6231 0.3139 1.0688 0.254 Uiso 1 1 calc R . .
H88B H 0.7232 0.3376 1.0542 0.254 Uiso 1 1 calc R . .
H88C H 0.7161 0.2616 1.0808 0.254 Uiso 1 1 calc R . .
C89 C 0.6470(6) 0.2303(4) 1.0004(3) 0.092(2) Uani 1 1 d . . .
C90 C 0.7142(5) 0.1898(4) 0.9699(3) 0.093(2) Uani 1 1 d . . .
H90A H 0.7824 0.1991 0.9864 0.112 Uiso 1 1 calc R . .
C91 C 0.6837(5) 0.1395(4) 0.9193(3) 0.096(2) Uani 1 1 d . . .
H91A H 0.7298 0.1111 0.9004 0.115 Uiso 1 1 calc R . .
C92 C 0.5886(6) 0.1284(4) 0.8944(4) 0.105(2) Uani 1 1 d . . .
H92A H 0.5678 0.0921 0.8579 0.126 Uiso 1 1 calc R . .
C93 C 0.5241(6) 0.1666(5) 0.9193(4) 0.129(4) Uani 1 1 d . . .
H93A H 0.4573 0.1599 0.9001 0.155 Uiso 1 1 calc R . .
C94 C 0.5506(5) 0.2159(5) 0.9725(4) 0.105(3) Uani 1 1 d . . .
H94A H 0.5016 0.2406 0.9904 0.126 Uiso 1 1 calc R . .
C95 C 0.1801(4) -0.1454(3) 0.46999(17) 0.0484(10) Uani 1 1 d . . .
H95A H 0.1449 -0.1889 0.4797 0.073 Uiso 1 1 calc R . .
H95B H 0.2450 -0.1630 0.4660 0.073 Uiso 1 1 calc R . .
H95C H 0.1430 -0.1384 0.4353 0.073 Uiso 1 1 calc R . .
C96 C 0.1913(3) -0.0615(2) 0.51490(15) 0.0383(8) Uani 1 1 d . . .
C97 C 0.1136(3) -0.0295(2) 0.5351(2) 0.0518(11) Uani 1 1 d . . .
H97A H 0.0511 -0.0607 0.5208 0.062 Uiso 1 1 calc R . .
C98 C 0.1237(3) 0.0473(3) 0.5759(2) 0.0599(13) Uani 1 1 d . . .
H98A H 0.0683 0.0681 0.5890 0.072 Uiso 1 1 calc R . .
C99 C 0.2132(3) 0.0932(2) 0.59753(17) 0.0448(9) Uani 1 1 d . . .
H99A H 0.2203 0.1460 0.6253 0.054 Uiso 1 1 calc R . .
C100 C 0.2918(4) 0.0615(3) 0.5783(2) 0.0613(13) Uani 1 1 d . . .
H10B H 0.3546 0.0921 0.5932 0.074 Uiso 1 1 calc R . .
C101 C 0.2808(3) -0.0157(3) 0.5370(2) 0.0607(13) Uani 1 1 d . . .
H10C H 0.3363 -0.0367 0.5240 0.073 Uiso 1 1 calc R . .
C102 C 0.2800(4) 0.2020(3) 0.4575(3) 0.0764(17) Uani 1 1 d . . .
H10D H 0.2449 0.2491 0.4746 0.115 Uiso 1 1 calc R . .
H10E H 0.2738 0.1550 0.4731 0.115 Uiso 1 1 calc R . .
H10F H 0.2519 0.1826 0.4179 0.115 Uiso 1 1 calc R . .
C103 C 0.3847(3) 0.2311(2) 0.46791(19) 0.0498(11) Uani 1 1 d . . .
C104 C 0.4186(3) 0.2769(2) 0.43725(16) 0.0427(9) Uani 1 1 d . . .
H10G H 0.3739 0.2863 0.4069 0.051 Uiso 1 1 calc R . .
C105 C 0.5139(3) 0.3088(3) 0.44917(18) 0.0498(11) Uani 1 1 d . . .
H10H H 0.5343 0.3402 0.4273 0.060 Uiso 1 1 calc R . .
C106 C 0.5806(3) 0.2960(3) 0.49271(19) 0.0622(14) Uani 1 1 d . . .
H10I H 0.6468 0.3187 0.5013 0.075 Uiso 1 1 calc R . .
C107 C 0.5499(4) 0.2496(4) 0.5237(2) 0.0687(15) Uani 1 1 d . . .
H10J H 0.5960 0.2396 0.5533 0.082 Uiso 1 1 calc R . .
C108 C 0.4544(4) 0.2178(3) 0.5125(2) 0.0605(13) Uani 1 1 d . . .
H10K H 0.4346 0.1866 0.5346 0.073 Uiso 1 1 calc R . .
C109 C 0.1431(4) 0.2977(4) 0.8683(3) 0.0805(17) Uani 1 1 d . . .
H10L H 0.0929 0.3374 0.8747 0.121 Uiso 1 1 calc R . .
H10M H 0.1562 0.2697 0.8975 0.121 Uiso 1 1 calc R . .
H10N H 0.1198 0.2546 0.8328 0.121 Uiso 1 1 calc R . .
C110 C 0.2340(4) 0.3446(3) 0.8685(2) 0.0634(13) Uani 1 1 d . . .
C111 C 0.2353(5) 0.4250(3) 0.8605(2) 0.0693(14) Uani 1 1 d . . .
H11B H 0.1756 0.4509 0.8545 0.083 Uiso 1 1 calc R . .
C112 C 0.3216(5) 0.4676(4) 0.8610(2) 0.0760(16) Uani 1 1 d . . .
H11C H 0.3204 0.5213 0.8541 0.091 Uiso 1 1 calc R . .
C113 C 0.4086(5) 0.4325(4) 0.8715(2) 0.0809(17) Uani 1 1 d . . .
H11D H 0.4683 0.4633 0.8738 0.097 Uiso 1 1 calc R . .
C114 C 0.4097(5) 0.3528(4) 0.8786(3) 0.0797(16) Uani 1 1 d . . .
H11E H 0.4699 0.3275 0.8844 0.096 Uiso 1 1 calc R . .
C115 C 0.3235(4) 0.3094(3) 0.8773(2) 0.0652(13) Uani 1 1 d . . .
H11F H 0.3252 0.2544 0.8825 0.078 Uiso 1 1 calc R . .
C116 C 0.7284(8) 0.3595(5) 0.8673(5) 0.150(4) Uani 1 1 d . . .
H11G H 0.8002 0.3648 0.8772 0.225 Uiso 1 1 calc R . .
H11H H 0.7054 0.3567 0.8285 0.225 Uiso 1 1 calc R . .
H11I H 0.7038 0.3076 0.8734 0.225 Uiso 1 1 calc R . .
C117 C 0.6915(5) 0.4350(4) 0.9020(3) 0.0896(19) Uani 1 1 d . . .
C118 C 0.6728(5) 0.4343(5) 0.9509(3) 0.097(2) Uani 1 1 d . . .
H11J H 0.6823 0.3847 0.9625 0.116 Uiso 1 1 calc R . .
C119 C 0.6397(6) 0.5054(6) 0.9846(3) 0.100(2) Uani 1 1 d . . .
H11K H 0.6302 0.5047 1.0194 0.120 Uiso 1 1 calc R . .
C120 C 0.6209(6) 0.5772(5) 0.9663(3) 0.101(2) Uani 1 1 d . . .
H12B H 0.5942 0.6243 0.9872 0.121 Uiso 1 1 calc R . .
C121 C 0.6421(5) 0.5779(4) 0.9172(3) 0.0850(18) Uani 1 1 d . . .
H12C H 0.6336 0.6275 0.9054 0.102 Uiso 1 1 calc R . .
C122 C 0.6755(5) 0.5080(4) 0.8849(3) 0.0778(16) Uani 1 1 d . . .
H12D H 0.6877 0.5095 0.8508 0.093 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
Cu1 P4 2.2192(9) . ?
Cu1 S5 2.3259(8) . ?
Cu1 S4 2.3551(9) . ?
Cu1 S3 2.3842(8) . ?
Cu2 P5 2.2139(9) . ?
Cu2 S6 2.2334(9) . ?
Cu2 S5 2.2868(8) . ?
Cu3 P6 2.2825(8) . ?
Cu3 P7 2.2981(8) . ?
Cu3 S2 2.3642(9) . ?
Cu3 S1 2.4223(8) . ?
P1 O2 1.601(2) . ?
P1 O1 1.605(2) . ?
P1 S1 1.9611(11) . ?
P1 S5 2.0155(11) . ?
P2 O4 1.622(2) . ?
P2 O2 1.653(2) . ?
P2 S2 1.9786(10) . ?
P2 S3 1.9819(11) . ?
P3 O3 1.585(3) . ?
P3 O1 1.645(2) . ?
P3 S4 1.9718(13) . ?
P3 S6 2.0032(11) . ?
P4 C9 1.831(3) . ?
P4 C21 1.831(3) . ?
P4 C15 1.834(3) . ?
P5 C27 1.826(3) . ?
P5 C33 1.826(4) . ?
P5 C39 1.829(4) . ?
P6 C57 1.830(3) . ?
P6 C51 1.836(3) . ?
P6 C45 1.836(3) . ?
P7 C75 1.828(3) . ?
P7 C69 1.833(3) . ?
P7 C63 1.837(3) . ?
O3 C5 1.452(5) . ?
O4 C1 1.493(4) . ?
C1 C3 1.505(6) . ?
C1 C4 1.511(5) . ?
C1 C2 1.538(5) . ?
C5 C8 1.514(6) . ?
C5 C7 1.517(6) . ?
C5 C6 1.529(7) . ?
C9 C10 1.391(5) . ?
C9 C14 1.393(5) . ?
C10 C11 1.401(5) . ?
C11 C12 1.380(6) . ?
C12 C13 1.376(6) . ?
C13 C14 1.399(5) . ?
C15 C20 1.385(5) . ?
C15 C16 1.400(4) . ?
C16 C17 1.391(5) . ?
C17 C18 1.376(5) . ?
C18 C19 1.389(5) . ?
C19 C20 1.394(5) . ?
C21 C26 1.392(5) . ?
C21 C22 1.397(4) . ?
C22 C23 1.391(5) . ?
C23 C24 1.383(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.386(5) . ?
C27 C32 1.379(5) . ?
C27 C28 1.391(5) . ?
C28 C29 1.396(5) . ?
C29 C30 1.365(6) . ?
C30 C31 1.366(6) . ?
C31 C32 1.397(5) . ?
C33 C38 1.393(5) . ?
C33 C34 1.395(5) . ?
C34 C35 1.384(5) . ?
C35 C36 1.371(6) . ?
C36 C37 1.385(5) . ?
C37 C38 1.393(5) . ?
C39 C40 1.385(5) . ?
C39 C44 1.397(4) . ?
C40 C41 1.377(5) . ?
C41 C42 1.381(5) . ?
C42 C43 1.391(6) . ?
C43 C44 1.381(6) . ?
C45 C50 1.387(5) . ?
C45 C46 1.397(4) . ?
C46 C47 1.388(5) . ?
C47 C48 1.383(5) . ?
C48 C49 1.390(5) . ?
C49 C50 1.389(5) . ?
C51 C52 1.388(4) . ?
C51 C56 1.402(4) . ?
C52 C53 1.389(5) . ?
C53 C54 1.388(4) . ?
C54 C55 1.393(5) . ?
C55 C56 1.392(5) . ?
C57 C58 1.395(4) . ?
C57 C62 1.396(5) . ?
C58 C59 1.400(4) . ?
C59 C60 1.383(6) . ?
C60 C61 1.380(5) . ?
C61 C62 1.397(4) . ?
C63 C68 1.396(5) . ?
C63 C64 1.397(4) . ?
C64 C65 1.396(5) . ?
C65 C66 1.386(6) . ?
C66 C67 1.387(5) . ?
C67 C68 1.400(5) . ?
C69 C70 1.384(5) . ?
C69 C74 1.397(4) . ?
C70 C71 1.394(5) . ?
C71 C72 1.374(6) . ?
C72 C73 1.374(6) . ?
C73 C74 1.390(5) . ?
C75 C80 1.399(4) . ?
C75 C76 1.401(4) . ?
C76 C77 1.386(5) . ?
C77 C78 1.377(6) . ?
C78 C79 1.385(5) . ?
C79 C80 1.384(5) . ?
C81 C82 1.531(9) . ?
C82 C87 1.362(8) . ?
C82 C83 1.391(7) . ?
C83 C84 1.364(7) . ?
C84 C85 1.433(8) . ?
C85 C86 1.354(9) . ?
C86 C87 1.366(9) . ?
C88 C89 1.476(10) . ?
C89 C94 1.370(11) . ?
C89 C90 1.422(9) . ?
C90 C91 1.320(9) . ?
C91 C92 1.335(10) . ?
C92 C93 1.300(10) . ?
C93 C94 1.363(12) . ?
C95 C96 1.519(5) . ?
C96 C97 1.365(5) . ?
C96 C101 1.370(6) . ?
C97 C98 1.388(6) . ?
C98 C99 1.370(6) . ?
C99 C100 1.364(6) . ?
C100 C101 1.397(6) . ?
C102 C103 1.478(6) . ?
C103 C104 1.386(6) . ?
C103 C108 1.418(7) . ?
C104 C105 1.363(6) . ?
C105 C106 1.375(7) . ?
C106 C107 1.379(8) . ?
C107 C108 1.367(7) . ?
C109 C110 1.476(8) . ?
C110 C111 1.394(8) . ?
C110 C115 1.395(8) . ?
C111 C112 1.381(8) . ?
C112 C113 1.368(9) . ?
C113 C114 1.374(9) . ?
C114 C115 1.380(8) . ?
C116 C117 1.494(10) . ?
C117 C118 1.360(10) . ?
C117 C122 1.399(9) . ?
C118 C119 1.408(11) . ?
C119 C120 1.401(11) . ?
C120 C121 1.382(10) . ?
C121 C122 1.379(9) . ?
