#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101021.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_4101021
loop_
_publ_author_name
'Lorenzo Barbieri'
'Claudia Graiff'
'Lisa Elviri'
'Maurizio Lanfranchi'
'Roberto Pattacini'
'Alessandro Stercoli '
'Antonio Tiripicchio'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0554110
_journal_year                    2006
_chemical_formula_moiety
'Cu5 H78 C84 S6 P6, P1 F6, P1 F6, C1 H2 Cl2, C1 H2 Cl2, C1 O1'
_chemical_formula_sum            'C86.5 H82 Cl4 Cu5 F12 N9 O0.5 P8 S6'
_chemical_formula_weight         2383.23
_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                 109.262(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.679(5)
_cell_length_b                   14.502(5)
_cell_length_c                   30.087(5)
_cell_measurement_temperature    293(2)
_cell_volume                     10577(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.497
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C86.50 H82 Cl4 Cu5 F12 N9 O0.50 P8 S6'
_cod_database_code               4101021
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 0.80602(4) 0.38852(6) 0.33814(3) 0.0518(2) Uani 1 1 d . . .
Cu2 Cu 0.74419(4) 0.31397(6) 0.43165(3) 0.0531(3) Uani 1 1 d . . .
Cu3 Cu 0.70315(4) 0.53093(6) 0.37253(3) 0.0556(3) Uani 1 1 d . . .
Cu4 Cu 0.69313(4) 0.34818(6) 0.33217(3) 0.0541(3) Uani 1 1 d . . .
Cu5 Cu 0.81011(4) 0.46917(6) 0.42719(3) 0.0579(3) Uani 1 1 d . . .
Cl1S Cl 0.5766(4) 0.6654(4) 0.0820(2) 0.294(3) Uani 1 1 d . . .
Cl2S Cl 0.5249(3) 0.5028(8) 0.0963(3) 0.343(5) Uani 1 1 d . . .
Cl3S Cl 0.7975(4) 0.7361(7) 0.1553(3) 0.368(4) Uani 1 1 d . . .
Cl4S Cl 0.8210(5) 0.7035(7) 0.0722(4) 0.419(6) Uani 1 1 d . . .
S1 S 0.86100(8) 0.49636(12) 0.37931(7) 0.0505(5) Uani 1 1 d . . .
S2 S 0.74266(7) 0.30947(12) 0.28476(6) 0.0465(5) Uani 1 1 d . . .
S3 S 0.82010(7) 0.36331(13) 0.48444(7) 0.0522(5) Uani 1 1 d . . .
S4 S 0.68763(8) 0.22493(12) 0.37858(6) 0.0485(5) Uani 1 1 d . . .
S5 S 0.76052(8) 0.59600(13) 0.43557(7) 0.0548(5) Uani 1 1 d . . .
S6 S 0.63134(8) 0.46091(12) 0.32463(7) 0.0526(5) Uani 1 1 d . . .
P1 P 0.92919(7) 0.31560(12) 0.38076(7) 0.0463(5) Uani 1 1 d . . .
P2 P 0.84248(7) 0.17986(12) 0.33470(7) 0.0452(5) Uani 1 1 d . . .
P3 P 0.71773(8) 0.40240(13) 0.51827(6) 0.0474(5) Uani 1 1 d . . .
P4 P 0.63980(8) 0.26545(13) 0.45858(6) 0.0492(5) Uani 1 1 d . . .
P5 P 0.74212(8) 0.72581(12) 0.35062(7) 0.0477(5) Uani 1 1 d . . .
P6 P 0.67580(8) 0.60949(12) 0.26974(7) 0.0480(5) Uani 1 1 d . . .
P7 P 0.47814(10) 0.6397(2) 0.32599(9) 0.0832(8) Uani 1 1 d . . .
P8 P 0.90772(19) 0.4101(6) 0.11851(15) 0.195(3) Uani 1 1 d . . .
F1 F 0.4559(4) 0.5823(5) 0.2803(3) 0.176(3) Uani 1 1 d . A .
F1A F 0.5425(9) 0.6257(19) 0.3406(12) 0.118(8) Uani 0.33 1 d P A 1
F2 F 0.4359(6) 0.5874(9) 0.3467(7) 0.125(6) Uani 0.67 1 d P A 2
F2A F 0.479(3) 0.567(4) 0.3582(11) 0.27(3) Uani 0.33 1 d P A 1
F3 F 0.4351(8) 0.7142(8) 0.3063(7) 0.174(10) Uani 0.67 1 d P A 2
F3A F 0.4190(11) 0.684(4) 0.3103(12) 0.21(3) Uani 0.33 1 d P A 1
F4 F 0.4972(3) 0.6991(6) 0.3710(3) 0.172(3) Uani 1 1 d . A .
F4A F 0.4937(14) 0.7284(15) 0.2962(9) 0.098(8) Uani 0.33 1 d P A 1
F5 F 0.5201(8) 0.675(2) 0.3053(7) 0.216(10) Uani 0.67 1 d P A 2
F6 F 0.5167(8) 0.5548(19) 0.3446(7) 0.195(10) Uani 0.67 1 d P A 2
F7 F 0.8800(7) 0.3582(16) 0.1455(6) 0.391(12) Uani 1 1 d . . .
F8 F 0.8522(6) 0.4540(15) 0.0967(6) 0.384(12) Uani 1 1 d . . .
F9 F 0.8930(8) 0.3311(15) 0.0818(6) 0.381(10) Uani 1 1 d . . .
F10 F 0.9304(8) 0.4429(12) 0.0843(6) 0.342(9) Uani 1 1 d . . .
F11 F 0.9618(4) 0.3754(11) 0.1463(4) 0.288(7) Uani 1 1 d . . .
F12 F 0.9206(6) 0.4821(11) 0.1555(5) 0.345(10) Uani 1 1 d . . .
O1D O -0.0011(17) 0.664(3) 0.3461(10) 0.33(2) Uani 0.50 1 d P . .
N1 N 0.8675(2) 0.2806(3) 0.35306(18) 0.0430(14) Uani 1 1 d . . .
N2 N 0.9709(3) 0.4648(4) 0.4249(3) 0.080(2) Uani 1 1 d . . .
N3 N 0.7438(2) 0.1183(4) 0.2938(2) 0.0542(16) Uani 1 1 d . . .
N4 N 0.6908(2) 0.3359(4) 0.47385(18) 0.0471(14) Uani 1 1 d . . .
N5 N 0.8155(3) 0.4659(5) 0.5601(2) 0.080(2) Uani 1 1 d . . .
N6 N 0.5788(3) 0.2131(5) 0.3733(2) 0.0664(18) Uani 1 1 d . . .
N7 N 0.7119(2) 0.6354(3) 0.3231(2) 0.0487(15) Uani 1 1 d . . .
N8 N 0.8297(3) 0.7337(4) 0.4268(2) 0.0640(18) Uani 1 1 d . . .
N9 N 0.5852(3) 0.5168(5) 0.2326(3) 0.080(2) Uani 1 1 d . . .
C1 C 0.9240(3) 0.4348(5) 0.4009(3) 0.0538(19) Uani 1 1 d . . .
C1D C -0.0410(19) 0.601(3) 0.302(3) 0.44(6) Uani 0.50 1 d P . .
C1S C 0.5416(8) 0.6308(13) 0.1153(6) 0.198(7) Uani 1 1 d . . .
H1S1 H 0.5081 0.6667 0.1095 0.237 Uiso 1 1 calc R . .
H1S2 H 0.5635 0.6353 0.1484 0.237 Uiso 1 1 calc R . .
C2 C 0.9774(4) 0.5623(6) 0.4418(4) 0.108(4) Uani 1 1 d . . .
H2A H 1.0154 0.5739 0.4596 0.162 Uiso 1 1 calc R . .
H2B H 0.9551 0.5726 0.4614 0.162 Uiso 1 1 calc R . .
H2C H 0.9658 0.6032 0.4152 0.162 Uiso 1 1 calc R . .
C2S C 0.832(2) 0.6522(19) 0.1270(12) 0.59(4) Uani 1 1 d . . .
H2S1 H 0.8706 0.6463 0.1447 0.704 Uiso 1 1 calc R . .
H2S2 H 0.8143 0.5920 0.1238 0.704 Uiso 1 1 calc R . .
C3 C 0.7685(3) 0.1951(5) 0.3023(2) 0.0467(18) Uani 1 1 d . . .
C4 C 0.6851(3) 0.1115(5) 0.2667(3) 0.067(2) Uani 1 1 d . . .
H4A H 0.6740 0.0479 0.2641 0.101 Uiso 1 1 calc R . .
H4B H 0.6785 0.1368 0.2359 0.101 Uiso 1 1 calc R . .
H4C H 0.6641 0.1452 0.2825 0.101 Uiso 1 1 calc R . .
C5 C 0.9640(3) 0.2497(5) 0.4323(3) 0.0510(19) Uani 1 1 d . . .
C6 C 0.9522(3) 0.2680(6) 0.4741(3) 0.065(2) Uani 1 1 d . . .
H6 H 0.9306 0.3186 0.4756 0.078 Uiso 1 1 calc R . .
C7 C 0.9727(4) 0.2104(8) 0.5130(3) 0.089(3) Uani 1 1 d . . .
H7 H 0.9654 0.2229 0.5407 0.107 Uiso 1 1 calc R . .
C8 C 1.0037(5) 0.1350(8) 0.5102(5) 0.109(4) Uani 1 1 d . . .
H8 H 1.0167 0.0955 0.5358 0.131 Uiso 1 1 calc R . .
C9 C 1.0157(4) 0.1174(6) 0.4691(5) 0.097(3) Uani 1 1 d . . .
H9 H 1.0372 0.0666 0.4679 0.116 Uiso 1 1 calc R . .
C10 C 0.9965(3) 0.1736(5) 0.4307(3) 0.061(2) Uani 1 1 d . . .
H10 H 1.0050 0.1610 0.4036 0.073 Uiso 1 1 calc R . .
C11 C 0.9701(4) 0.3216(5) 0.3427(3) 0.059(2) Uani 1 1 d . . .
C12 C 1.0257(4) 0.3236(7) 0.3597(4) 0.098(3) Uani 1 1 d . . .
H12 H 1.0439 0.3213 0.3921 0.117 Uiso 1 1 calc R . .
C13 C 1.0567(6) 0.3293(11) 0.3284(6) 0.154(6) Uani 1 1 d . . .
H13 H 1.0950 0.3302 0.3396 0.185 Uiso 1 1 calc R . .
C14 C 1.0275(8) 0.3336(10) 0.2802(7) 0.158(7) Uani 1 1 d . . .
H14 H 1.0471 0.3361 0.2593 0.190 Uiso 1 1 calc R . .
C15 C 0.9719(8) 0.3342(9) 0.2629(4) 0.141(6) Uani 1 1 d . . .
H15 H 0.9535 0.3388 0.2307 0.169 Uiso 1 1 calc R . .
C16 C 0.9431(4) 0.3279(6) 0.2944(4) 0.090(3) Uani 1 1 d . . .
H16 H 0.9047 0.3279 0.2830 0.108 Uiso 1 1 calc R . .
C17 C 0.8485(2) 0.1034(4) 0.3823(2) 0.0411(17) Uani 1 1 d . . .
C18 C 0.8410(3) 0.1383(5) 0.4231(3) 0.059(2) Uani 1 1 d . . .
H18 H 0.8343 0.2010 0.4247 0.071 Uiso 1 1 calc R . .
C19 C 0.8433(3) 0.0824(7) 0.4617(3) 0.070(2) Uani 1 1 d . . .
H19 H 0.8385 0.1073 0.4886 0.084 Uiso 1 1 calc R . .
C20 C 0.8529(4) -0.0091(7) 0.4588(3) 0.079(3) Uani 1 1 d . . .
H20 H 0.8544 -0.0471 0.4841 0.095 Uiso 1 1 calc R . .
C21 C 0.8604(4) -0.0470(6) 0.4198(4) 0.079(3) Uani 1 1 d . . .
H21 H 0.8667 -0.1099 0.4188 0.095 Uiso 1 1 calc R . .
C22 C 0.8586(3) 0.0092(5) 0.3810(3) 0.065(2) Uani 1 1 d . . .
H22 H 0.8641 -0.0166 0.3546 0.078 Uiso 1 1 calc R . .
C23 C 0.8720(3) 0.1293(5) 0.2936(3) 0.0534(19) Uani 1 1 d . . .
C24 C 0.9236(3) 0.0863(5) 0.3079(3) 0.067(2) Uani 1 1 d . . .
H24 H 0.9417 0.0764 0.3398 0.080 Uiso 1 1 calc R . .
C25 C 0.9486(4) 0.0583(6) 0.2757(4) 0.090(3) Uani 1 1 d . . .
H25 H 0.9838 0.0328 0.2863 0.108 Uiso 1 1 calc R . .
C26 C 0.9215(5) 0.0681(7) 0.2286(4) 0.096(3) Uani 1 1 d . . .
H26 H 0.9377 0.0472 0.2070 0.116 Uiso 1 1 calc R . .
C27 C 0.8710(4) 0.1082(7) 0.2133(3) 0.098(3) Uani 1 1 d . . .
H27 H 0.8528 0.1151 0.1811 0.117 Uiso 1 1 calc R . .
C28 C 0.8460(3) 0.1392(5) 0.2455(3) 0.071(2) Uani 1 1 d . . .
H28 H 0.8114 0.1669 0.2345 0.085 Uiso 1 1 calc R . .
C29 C 0.7918(3) 0.4173(5) 0.5247(2) 0.0521(19) Uani 1 1 d . . .
C30 C 0.8743(4) 0.4867(8) 0.5716(3) 0.126(4) Uani 1 1 d . . .
H30A H 0.8864 0.5241 0.5994 0.188 Uiso 1 1 calc R . .
H30B H 0.8801 0.5193 0.5458 0.188 Uiso 1 1 calc R . .
H30C H 0.8950 0.4302 0.5770 0.188 Uiso 1 1 calc R . .
C31 C 0.6278(3) 0.2355(5) 0.3961(2) 0.0464(18) Uani 1 1 d . . .
C32 C 0.5657(3) 0.1800(7) 0.3247(3) 0.088(3) Uani 1 1 d . . .
H32A H 0.5271 0.1658 0.3119 0.133 Uiso 1 1 calc R . .
H32B H 0.5869 0.1255 0.3244 0.133 Uiso 1 1 calc R . .
H32C H 0.5747 0.2269 0.3059 0.133 Uiso 1 1 calc R . .
C33 C 0.7165(3) 0.3560(5) 0.5738(2) 0.0515(19) Uani 1 1 d . . .
C34 C 0.7562(4) 0.2931(6) 0.5972(3) 0.070(2) Uani 1 1 d . . .
H34 H 0.7849 0.2789 0.5860 0.084 Uiso 1 1 calc R . .
C35 C 0.7528(5) 0.2502(7) 0.6382(3) 0.098(3) Uani 1 1 d . . .
H35 H 0.7796 0.2082 0.6547 0.117 Uiso 1 1 calc R . .
C36 C 0.7100(6) 0.2711(10) 0.6534(4) 0.113(4) Uani 1 1 d . . .
H36 H 0.7078 0.2420 0.6802 0.136 Uiso 1 1 calc R . .
C37 C 0.6705(5) 0.3321(10) 0.6311(4) 0.116(4) Uani 1 1 d . . .
H37 H 0.6414 0.3441 0.6422 0.139 Uiso 1 1 calc R . .
C38 C 0.6739(3) 0.3776(7) 0.5907(3) 0.077(3) Uani 1 1 d . . .
H38 H 0.6479 0.4218 0.5756 0.092 Uiso 1 1 calc R . .
C39 C 0.6858(3) 0.5133(5) 0.5095(3) 0.055(2) Uani 1 1 d . . .
C40 C 0.6464(3) 0.5374(6) 0.4670(3) 0.060(2) Uani 1 1 d . . .
H40 H 0.6354 0.4943 0.4429 0.072 Uiso 1 1 calc R . .
C41 C 0.6230(4) 0.6242(7) 0.4600(4) 0.081(3) Uani 1 1 d . . .
H41 H 0.5968 0.6388 0.4312 0.098 Uiso 1 1 calc R . .
C42 C 0.6380(5) 0.6877(8) 0.4944(5) 0.114(4) Uani 1 1 d . . .
H42 H 0.6217 0.7457 0.4893 0.137 Uiso 1 1 calc R . .
C43 C 0.6773(5) 0.6678(7) 0.5374(5) 0.124(4) Uani 1 1 d . . .
H43 H 0.6877 0.7125 0.5608 0.149 Uiso 1 1 calc R . .
C44 C 0.7013(4) 0.5808(7) 0.5453(3) 0.093(3) Uani 1 1 d . . .
H44 H 0.7276 0.5670 0.5742 0.111 Uiso 1 1 calc R . .
C45 C 0.5773(3) 0.3100(5) 0.4648(3) 0.0541(19) Uani 1 1 d . . .
C46 C 0.5647(4) 0.2939(6) 0.5055(3) 0.076(3) Uani 1 1 d . . .
H46 H 0.5871 0.2556 0.5288 0.092 Uiso 1 1 calc R . .
C47 C 0.5178(4) 0.3357(8) 0.5116(4) 0.094(3) Uani 1 1 d . . .
H47 H 0.5090 0.3240 0.5386 0.112 Uiso 1 1 calc R . .
C48 C 0.4854(4) 0.3932(8) 0.4778(4) 0.093(3) Uani 1 1 d . . .
H48 H 0.4542 0.4197 0.4817 0.111 Uiso 1 1 calc R . .
C49 C 0.4987(4) 0.4121(6) 0.4380(4) 0.084(3) Uani 1 1 d . . .
H49 H 0.4772 0.4531 0.4157 0.101 Uiso 1 1 calc R . .
C50 C 0.5443(3) 0.3701(6) 0.4311(3) 0.067(2) Uani 1 1 d . . .
H50 H 0.5527 0.3823 0.4039 0.080 Uiso 1 1 calc R . .
C51 C 0.6564(4) 0.1570(5) 0.4884(2) 0.057(2) Uani 1 1 d . . .
C52 C 0.6151(4) 0.0941(7) 0.4878(3) 0.086(3) Uani 1 1 d . . .
H52 H 0.5782 0.1101 0.4740 0.103 Uiso 1 1 calc R . .
C53 C 0.6295(6) 0.0058(8) 0.5083(4) 0.117(4) Uani 1 1 d . . .
H53 H 0.6021 -0.0365 0.5078 0.140 Uiso 1 1 calc R . .
C54 C 0.6834(7) -0.0167(8) 0.5286(4) 0.122(4) Uani 1 1 d . . .
H54 H 0.6928 -0.0744 0.5424 0.146 Uiso 1 1 calc R . .
C55 C 0.7242(5) 0.0445(8) 0.5290(4) 0.108(4) Uani 1 1 d . . .
H55 H 0.7611 0.0281 0.5427 0.129 Uiso 1 1 calc R . .
C56 C 0.7104(4) 0.1302(6) 0.5090(3) 0.077(3) Uani 1 1 d . . .
H56 H 0.7384 0.1712 0.5095 0.092 Uiso 1 1 calc R . .
C57 C 0.7871(3) 0.6858(5) 0.4088(3) 0.0507(19) Uani 1 1 d . . .
C58 C 0.8655(4) 0.7129(6) 0.4752(3) 0.098(3) Uani 1 1 d . . .
H58A H 0.8962 0.7548 0.4841 0.147 Uiso 1 1 calc R . .
H58B H 0.8790 0.6508 0.4766 0.147 Uiso 1 1 calc R . .
H58C H 0.8448 0.7195 0.4964 0.147 Uiso 1 1 calc R . .
C59 C 0.6238(3) 0.5228(5) 0.2714(3) 0.058(2) Uani 1 1 d . . .
C60 C 0.5410(4) 0.4476(7) 0.2273(3) 0.117(4) Uani 1 1 d . . .
H60A H 0.5147 0.4512 0.1961 0.175 Uiso 1 1 calc R . .
H60B H 0.5227 0.4599 0.2499 0.175 Uiso 1 1 calc R . .
H60C H 0.5569 0.3870 0.2326 0.175 Uiso 1 1 calc R . .
C61 C 0.7824(3) 0.7855(5) 0.3204(3) 0.0525(19) Uani 1 1 d . . .
C62 C 0.8351(4) 0.7598(6) 0.3250(3) 0.073(2) Uani 1 1 d . . .
H62 H 0.8521 0.7131 0.3460 0.087 Uiso 1 1 calc R . .
C63 C 0.8640(4) 0.8031(7) 0.2983(4) 0.096(3) Uani 1 1 d . . .
H63 H 0.9000 0.7855 0.3018 0.115 Uiso 1 1 calc R . .
C64 C 0.8387(5) 0.8718(7) 0.2670(4) 0.092(3) Uani 1 1 d . . .
H64 H 0.8577 0.9004 0.2493 0.111 Uiso 1 1 calc R . .
C65 C 0.7860(5) 0.8979(6) 0.2619(3) 0.083(3) Uani 1 1 d . . .
H65 H 0.7688 0.9433 0.2401 0.100 Uiso 1 1 calc R . .
C66 C 0.7577(4) 0.8564(5) 0.2893(3) 0.066(2) Uani 1 1 d . . .
H66 H 0.7224 0.8762 0.2867 0.079 Uiso 1 1 calc R . .
C67 C 0.6961(3) 0.8065(5) 0.3638(2) 0.0470(18) Uani 1 1 d . . .
C68 C 0.6439(3) 0.7801(5) 0.3628(3) 0.066(2) Uani 1 1 d . . .
H68 H 0.6319 0.7203 0.3539 0.079 Uiso 1 1 calc R . .
C69 C 0.6091(4) 0.8411(7) 0.3749(3) 0.088(3) Uani 1 1 d . . .
H69 H 0.5740 0.8228 0.3739 0.106 Uiso 1 1 calc R . .
C70 C 0.6277(4) 0.9300(6) 0.3885(3) 0.088(3) Uani 1 1 d . . .
H70 H 0.6051 0.9716 0.3970 0.105 Uiso 1 1 calc R . .
C71 C 0.6790(4) 0.9564(6) 0.3895(3) 0.086(3) Uani 1 1 d . . .
H71 H 0.6907 1.0164 0.3981 0.103 Uiso 1 1 calc R . .
C72 C 0.7137(3) 0.8962(5) 0.3780(3) 0.066(2) Uani 1 1 d . . .
H72 H 0.7489 0.9151 0.3796 0.079 Uiso 1 1 calc R . .
C73 C 0.6411(3) 0.7066(5) 0.2356(3) 0.0542(19) Uani 1 1 d . . .
C74 C 0.5959(4) 0.7436(6) 0.2430(3) 0.086(3) Uani 1 1 d . . .
H74 H 0.5800 0.7144 0.2629 0.103 Uiso 1 1 calc R . .
C75 C 0.5735(5) 0.8259(9) 0.2205(5) 0.122(4) Uani 1 1 d . . .
H75 H 0.5433 0.8524 0.2262 0.146 Uiso 1 1 calc R . .
C76 C 0.5954(7) 0.8672(8) 0.1906(5) 0.129(5) Uani 1 1 d . . .
H76 H 0.5800 0.9218 0.1758 0.155 Uiso 1 1 calc R . .
C77 C 0.6393(6) 0.8305(7) 0.1819(4) 0.113(4) Uani 1 1 d . . .
H77 H 0.6539 0.8600 0.1612 0.136 Uiso 1 1 calc R . .
C78 C 0.6630(4) 0.7482(6) 0.2037(3) 0.081(3) Uani 1 1 d . . .
H78 H 0.6927 0.7219 0.1972 0.098 Uiso 1 1 calc R . .
C79 C 0.7188(4) 0.5575(5) 0.2391(3) 0.057(2) Uani 1 1 d . . .
C80 C 0.6926(4) 0.5189(6) 0.1948(3) 0.091(3) Uani 1 1 d . . .
H80 H 0.6544 0.5167 0.1820 0.109 Uiso 1 1 calc R . .
C81 C 0.7262(6) 0.4836(8) 0.1701(4) 0.114(4) Uani 1 1 d . . .
H81 H 0.7100 0.4571 0.1405 0.136 Uiso 1 1 calc R . .
C82 C 0.7817(7) 0.4878(9) 0.1889(6) 0.128(5) Uani 1 1 d . . .
H82 H 0.8031 0.4653 0.1717 0.153 Uiso 1 1 calc R . .
C83 C 0.8073(4) 0.5244(7) 0.2325(5) 0.103(3) Uani 1 1 d . . .
H83 H 0.8455 0.5255 0.2453 0.123 Uiso 1 1 calc R . .
C84 C 0.7750(4) 0.5599(5) 0.2574(3) 0.066(2) Uani 1 1 d . . .
H84 H 0.7919 0.5857 0.2870 0.079 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 N1 2.163(5) . ?
Cu1 S2 2.195(2) . ?
Cu1 S1 2.195(2) . ?
Cu1 Cu5 2.8933(13) . ?
Cu1 Cu4 2.9044(14) . ?
Cu2 N4 2.178(5) . ?
Cu2 S3 2.189(2) . ?
Cu2 S4 2.190(2) . ?
Cu2 Cu5 2.8458(14) . ?
Cu2 Cu4 2.8869(14) . ?
Cu3 S6 2.181(2) . ?
Cu3 N7 2.185(5) . ?
Cu3 S5 2.194(2) . ?
Cu3 Cu5 2.8408(14) . ?
Cu3 Cu4 2.8911(15) . ?
Cu4 S6 2.237(2) . ?
Cu4 S2 2.273(2) . ?
Cu4 S4 2.301(2) . ?
Cu5 S3 2.258(2) . ?
Cu5 S1 2.276(2) . ?
Cu5 S5 2.298(2) . ?
Cl1S C1S 1.630(16) . ?
Cl2S C1S 1.948(17) . ?
Cl3S C2S 1.86(3) . ?
Cl4S C2S 1.75(3) . ?
S1 C1 1.773(8) . ?
S2 C3 1.799(7) . ?
S3 C29 1.788(7) . ?
S4 C31 1.787(7) . ?
S5 C57 1.781(7) . ?
S6 C59 1.789(8) . ?
P1 N1 1.608(5) . ?
P1 C5 1.789(7) . ?
P1 C11 1.794(8) . ?
P1 C1 1.851(7) . ?
P2 N1 1.619(5) . ?
P2 C17 1.777(7) . ?
P2 C23 1.806(7) . ?
P2 C3 1.840(7) . ?
P3 N4 1.608(5) . ?
P3 C39 1.785(8) . ?
P3 C33 1.811(7) . ?
P3 C29 1.858(7) . ?
P4 N4 1.603(5) . ?
P4 C51 1.791(8) . ?
P4 C45 1.796(8) . ?
P4 C31 1.853(7) . ?
P5 N7 1.607(5) . ?
P5 C67 1.797(7) . ?
P5 C61 1.807(7) . ?
P5 C57 1.845(8) . ?
P6 N7 1.612(6) . ?
P6 C73 1.797(7) . ?
P6 C79 1.818(7) . ?
P6 C59 1.847(8) . ?
P7 F2A 1.43(3) . ?
P7 F5 1.501(14) . ?
P7 F3 1.519(13) . ?
P7 F4 1.541(7) . ?
P7 F1 1.547(7) . ?
P7 F6 1.564(17) . ?
P7 F3A 1.57(3) . ?
P7 F1A 1.58(2) . ?
P7 F2 1.610(13) . ?
P7 F4A 1.69(2) . ?
P8 F10 1.423(11) . ?
P8 F7 1.454(17) . ?
P8 F11 1.455(11) . ?
P8 F12 1.482(12) . ?
P8 F8 1.501(12) . ?
P8 F9 1.550(16) . ?
O1D C1D 1.66(7) . ?
N2 C1 1.261(8) . ?
N2 C2 1.493(9) . ?
N3 C3 1.265(8) . ?
N3 C4 1.462(8) . ?
N5 C29 1.254(8) . ?
N5 C30 1.466(10) . ?
N6 C31 1.261(8) . ?
N6 C32 1.470(9) . ?
N8 C57 1.259(8) . ?
N8 C58 1.474(10) . ?
N9 C59 1.262(9) . ?
N9 C60 1.483(10) . ?
C5 C10 1.394(10) . ?
C5 C6 1.412(10) . ?
C6 C7 1.394(11) . ?
C7 C8 1.371(14) . ?
C8 C9 1.392(15) . ?
C9 C10 1.367(12) . ?
C11 C12 1.349(11) . ?
C11 C16 1.392(11) . ?
C12 C13 1.421(15) . ?
C13 C14 1.397(19) . ?
C14 C15 1.348(18) . ?
C15 C16 1.383(14) . ?
C17 C22 1.393(9) . ?
C17 C18 1.399(9) . ?
C18 C19 1.401(10) . ?
C19 C20 1.358(11) . ?
C20 C21 1.367(12) . ?
C21 C22 1.412(11) . ?
C23 C28 1.386(10) . ?
C23 C24 1.399(10) . ?
C24 C25 1.387(11) . ?
C25 C26 1.366(12) . ?
C26 C27 1.355(12) . ?
C27 C28 1.403(11) . ?
C33 C34 1.376(10) . ?
C33 C38 1.385(10) . ?
C34 C35 1.411(12) . ?
C35 C36 1.356(14) . ?
C36 C37 1.345(15) . ?
C37 C38 1.411(13) . ?
C39 C40 1.389(10) . ?
C39 C44 1.411(11) . ?
C40 C41 1.379(11) . ?
C41 C42 1.344(13) . ?
C42 C43 1.384(15) . ?
C43 C44 1.390(13) . ?
C45 C46 1.385(10) . ?
C45 C50 1.392(10) . ?
C46 C47 1.413(12) . ?
C47 C48 1.363(13) . ?
C48 C49 1.376(13) . ?
C49 C50 1.396(11) . ?
C51 C56 1.376(11) . ?
C51 C52 1.394(10) . ?
C52 C53 1.416(13) . ?
C53 C54 1.356(14) . ?
C54 C55 1.370(14) . ?
C55 C56 1.375(12) . ?
C61 C62 1.366(10) . ?
C61 C66 1.394(10) . ?
C62 C63 1.409(11) . ?
C63 C64 1.376(13) . ?
C64 C65 1.365(12) . ?
C65 C66 1.402(11) . ?
C67 C68 1.387(9) . ?
C67 C72 1.397(9) . ?
C68 C69 1.388(10) . ?
C69 C70 1.389(12) . ?
C70 C71 1.362(11) . ?
C71 C72 1.372(10) . ?
C73 C74 1.362(10) . ?
C73 C78 1.399(10) . ?
C74 C75 1.398(14) . ?
C75 C76 1.347(16) . ?
C76 C77 1.348(16) . ?
C77 C78 1.401(12) . ?
C79 C84 1.365(10) . ?
C79 C80 1.397(11) . ?
C80 C81 1.408(13) . ?
C81 C82 1.349(15) . ?
C82 C83 1.368(15) . ?
C83 C84 1.386(11) . ?
