#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:28:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179792 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/88/7008815.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_7008815
loop_
_publ_author_name
'Shi, Weifeng'
'Shafaei-Fallah, Maryam'
'Anson, Christopher E.'
'Rothenberger, Alexander'
_publ_section_title
;
 A strategy for the build-up of transition-metal complexes containing
 tripodal [ArPOS2]2- and [ArPS3]2- ligands (Ar = 4-anisyl).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3909
_journal_page_last               3912
_journal_paper_doi               10.1039/b509117a
_journal_year                    2005
_chemical_formula_sum            'C200 H216 Cu14 O28 P14 S14'
_chemical_formula_weight         4839.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.756(4)
_cell_angle_beta                 111.961(4)
_cell_angle_gamma                113.646(4)
_cell_formula_units_Z            1
_cell_length_a                   17.1353(9)
_cell_length_b                   19.6186(10)
_cell_length_c                   20.0847(11)
_cell_measurement_reflns_used    71109
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54.05
_cell_measurement_theta_min      2.92
_cell_volume                     5481.6(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'stoe ipds 2'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42933
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.8810
_exptl_absorpt_correction_T_min  0.5220
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'x-red 32'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.970
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         21979
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1697P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2222
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                14349
_reflns_number_total             21979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509117a.txt
_cod_data_source_block           w1832
_cod_original_cell_volume        5481.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008815
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 0.42002(6) 0.34089(5) 0.44109(5) 0.0469(2) Uani 1 1 d . . .
Cu2 Cu 0.31320(6) 0.42127(5) 0.47034(5) 0.0465(2) Uani 1 1 d . . .
Cu3 Cu 0.47227(6) 0.54273(5) 0.61737(5) 0.04539(19) Uani 1 1 d . . .
Cu4 Cu 0.42689(7) 0.70049(5) 0.37376(5) 0.0554(2) Uani 1 1 d . . .
Cu5 Cu 0.41101(6) 0.55161(5) 0.39367(5) 0.0505(2) Uani 1 1 d . . .
Cu6 Cu 0.38382(7) 0.52940(5) 0.22798(5) 0.0546(2) Uani 1 1 d . . .
Cu7 Cu 0.15700(7) 0.47786(7) 0.32587(6) 0.0627(3) Uani 1 1 d . . .
S1 S 0.30986(12) 0.30905(10) 0.48443(9) 0.0448(3) Uani 1 1 d . . .
S2 S 0.48697(12) 0.44129(9) 0.65318(9) 0.0442(3) Uani 1 1 d . . .
S3 S 0.56017(12) 0.34879(10) 0.51930(10) 0.0462(4) Uani 1 1 d . . .
S4 S 0.39144(12) 0.34351(10) 0.32314(9) 0.0455(3) Uani 1 1 d . . .
S5 S 0.27630(11) 0.44033(10) 0.35623(9) 0.0454(3) Uani 1 1 d . . .
S6 S 0.68010(11) 0.48523(10) 0.44979(9) 0.0443(3) Uani 1 1 d . . .
S7 S 0.35076(17) 0.62858(15) 0.25255(13) 0.0709(5) Uani 1 1 d . . .
P1 P 0.38600(12) 0.32484(10) 0.59797(10) 0.0451(4) Uani 1 1 d . . .
P2 P 0.28360(12) 0.37328(10) 0.27425(9) 0.0449(4) Uani 1 1 d . . .
P3 P 0.68186(12) 0.39969(10) 0.50276(10) 0.0443(4) Uani 1 1 d . . .
P4 P 0.21014(18) 0.58444(16) 0.21059(13) 0.0702(6) Uani 1 1 d . . .
P5 P 0.45584(14) 0.82169(11) 0.41511(11) 0.0520(4) Uani 1 1 d . . .
P6 P 0.01106(15) 0.40127(15) 0.31040(17) 0.0747(6) Uani 1 1 d . . .
P7 P 0.42372(15) 0.51456(12) 0.13591(10) 0.0550(4) Uani 1 1 d . . .
O1 O 0.4320(4) 0.2732(3) 0.6116(3) 0.0533(11) Uani 1 1 d . . .
O2 O 0.1100(7) 0.2287(5) 0.7257(6) 0.111(3) Uani 1 1 d . . .
O3 O 0.2960(3) 0.4138(3) 0.2168(2) 0.0495(11) Uani 1 1 d . . .
O4 O -0.0931(6) 0.0860(5) 0.1258(5) 0.120(3) Uani 1 1 d . . .
O5 O 0.7720(3) 0.4284(3) 0.5749(3) 0.0495(10) Uani 1 1 d . . .
O6 O 0.6761(5) 0.1662(4) 0.2844(4) 0.0756(16) Uani 1 1 d . . .
O7 O 0.1581(5) 0.5348(5) 0.2476(4) 0.085(2) Uani 1 1 d . . .
O8 O 0.0239(6) 0.4095(6) -0.1124(4) 0.105(3) Uani 1 1 d . . .
O9 O 0.1867(6) 0.6575(5) 0.2169(4) 0.094(2) Uani 1 1 d . . .
O10 O 0.2413(12) 0.7203(7) 0.1440(8) 0.168(6) Uani 1 1 d . . .
C1 C 0.3008(5) 0.3002(4) 0.6350(4) 0.0518(16) Uani 1 1 d . . .
C2 C 0.2520(7) 0.3387(6) 0.6371(6) 0.072(2) Uani 1 1 d . . .
H2A H 0.2627 0.3822 0.6178 0.086 Uiso 1 1 calc R . .
C3 C 0.1862(6) 0.3180(6) 0.6663(5) 0.071(2) Uani 1 1 d . . .
H3A H 0.1528 0.3465 0.6671 0.085 Uiso 1 1 calc R . .
C4 C 0.1714(8) 0.2548(6) 0.6936(6) 0.079(3) Uani 1 1 d . . .
C5 C 0.2221(13) 0.2173(9) 0.6941(11) 0.139(7) Uani 1 1 d . . .
H5A H 0.2128 0.1749 0.7149 0.167 Uiso 1 1 calc R . .
C6 C 0.2869(10) 0.2380(6) 0.6655(8) 0.095(4) Uani 1 1 d . . .
H6A H 0.3218 0.2104 0.6665 0.114 Uiso 1 1 calc R . .
C7 C 0.0601(8) 0.2629(9) 0.7297(8) 0.105(4) Uani 1 1 d . . .
H7A H 0.0207 0.2368 0.7535 0.157 Uiso 1 1 calc R . .
H7B H 0.0187 0.2601 0.6790 0.157 Uiso 1 1 calc R . .
H7C H 0.1033 0.3176 0.7596 0.157 Uiso 1 1 calc R . .
C8 C 0.1709(5) 0.2837(4) 0.2289(4) 0.0514(15) Uani 1 1 d . . .
C9 C 0.1195(6) 0.2618(5) 0.1522(5) 0.067(2) Uani 1 1 d . . .
H9A H 0.1441 0.2929 0.1243 0.081 Uiso 1 1 calc R . .
C10 C 0.0309(7) 0.1937(6) 0.1144(5) 0.088(3) Uani 1 1 d . . .
H10A H -0.0029 0.1767 0.0611 0.106 Uiso 1 1 calc R . .
C11 C -0.0058(7) 0.1521(6) 0.1564(6) 0.088(3) Uani 1 1 d . . .
C12 C 0.0439(7) 0.1743(6) 0.2334(6) 0.087(3) Uani 1 1 d . . .
H12A H 0.0177 0.1444 0.2613 0.105 Uiso 1 1 calc R . .
C13 C 0.1329(6) 0.2408(5) 0.2704(5) 0.072(2) Uani 1 1 d . . .
H13A H 0.1674 0.2567 0.3236 0.086 Uiso 1 1 calc R . .
C14 C -0.1506(12) 0.0645(10) 0.0459(8) 0.176(10) Uani 1 1 d . . .
H14A H -0.2110 0.0172 0.0304 0.264 Uiso 1 1 calc R . .
H14B H -0.1161 0.0549 0.0199 0.264 Uiso 1 1 calc R . .
H14C H -0.1639 0.1069 0.0330 0.264 Uiso 1 1 calc R . .
C15 C 0.6734(5) 0.3262(4) 0.4360(4) 0.0472(14) Uani 1 1 d . . .
C16 C 0.6008(6) 0.2925(5) 0.3628(4) 0.0575(17) Uani 1 1 d . . .
H16A H 0.5505 0.3059 0.3481 0.069 Uiso 1 1 calc R . .
C17 C 0.5998(7) 0.2406(5) 0.3113(5) 0.066(2) Uani 1 1 d . . .
H17A H 0.5502 0.2195 0.2611 0.079 Uiso 1 1 calc R . .
C18 C 0.6721(6) 0.2184(5) 0.3324(5) 0.0619(19) Uani 1 1 d . . .
C19 C 0.7415(7) 0.2494(5) 0.4041(5) 0.067(2) Uani 1 1 d . . .
H19A H 0.7900 0.2342 0.4192 0.080 Uiso 1 1 calc R . .
C20 C 0.7438(5) 0.3021(5) 0.4555(4) 0.0543(16) Uani 1 1 d . . .
H20A H 0.7939 0.3230 0.5054 0.065 Uiso 1 1 calc R . .
C21 C 0.6073(12) 0.1361(9) 0.2086(7) 0.115(4) Uani 1 1 d . . .
H21A H 0.6187 0.0996 0.1815 0.172 Uiso 1 1 calc R . .
H21B H 0.6119 0.1788 0.1862 0.172 Uiso 1 1 calc R . .
H21C H 0.5433 0.1089 0.2052 0.172 Uiso 1 1 calc R . .
C22 C 0.1578(7) 0.5347(6) 0.1119(5) 0.070(2) Uani 1 1 d . . .
C23 C 0.0740(7) 0.4645(7) 0.0825(5) 0.078(3) Uani 1 1 d . . .
H23A H 0.0457 0.4445 0.1136 0.093 Uiso 1 1 calc R . .
C24 C 0.0327(7) 0.4245(7) 0.0084(5) 0.081(3) Uani 1 1 d . . .
H24A H -0.0240 0.3758 -0.0117 0.097 Uiso 1 1 calc R . .
C25 C 0.0731(8) 0.4546(7) -0.0388(5) 0.082(3) Uani 1 1 d . . .
C26 C 0.1557(8) 0.5239(7) -0.0104(6) 0.084(3) Uani 1 1 d . . .
H26A H 0.1833 0.5448 -0.0416 0.101 Uiso 1 1 calc R . .
C27 C 0.1993(7) 0.5643(6) 0.0684(5) 0.075(2) Uani 1 1 d . . .
H27A H 0.2574 0.6120 0.0899 0.089 Uiso 1 1 calc R . .
C28 C 0.0525(13) 0.4389(11) -0.1648(7) 0.134(6) Uani 1 1 d . . .
H28A H 0.0126 0.3995 -0.2140 0.200 Uiso 1 1 calc R . .
H28B H 0.1197 0.4521 -0.1487 0.200 Uiso 1 1 calc R . .
H28C H 0.0454 0.4857 -0.1684 0.200 Uiso 1 1 calc R . .
C29 C 0.1993(16) 0.7132(11) 0.1838(8) 0.134(6) Uani 1 1 d . . .
C30 C 0.1542(12) 0.7623(9) 0.1951(9) 0.150(8) Uani 1 1 d . . .
H30A H 0.1673 0.8025 0.1695 0.226 Uiso 1 1 calc R . .
H30B H 0.1809 0.7871 0.2489 0.226 Uiso 1 1 calc R . .
H30C H 0.0849 0.7293 0.1741 0.226 Uiso 1 1 calc R . .
C31 C 0.5303(6) 0.8928(5) 0.3831(5) 0.0621(19) Uani 1 1 d . . .
C32 C 0.5301(12) 0.8661(7) 0.3172(8) 0.109(5) Uani 1 1 d . . .
H32A H 0.4906 0.8126 0.2892 0.131 Uiso 1 1 calc R . .
C33 C 0.5881(14) 0.9175(7) 0.2907(10) 0.147(7) Uani 1 1 d . . .
H33A H 0.5902 0.8986 0.2463 0.177 Uiso 1 1 calc R . .
C34 C 0.6419(11) 0.9960(7) 0.3302(9) 0.111(4) Uani 1 1 d . . .
H34A H 0.6783 1.0317 0.3113 0.133 Uiso 1 1 calc R . .
C35 C 0.6426(8) 1.0220(6) 0.3957(7) 0.083(3) Uani 1 1 d . . .
H35A H 0.6810 1.0757 0.4231 0.099 Uiso 1 1 calc R . .
C36 C 0.5879(6) 0.9711(5) 0.4233(6) 0.067(2) Uani 1 1 d . . .
H36A H 0.5899 0.9900 0.4697 0.080 Uiso 1 1 calc R . .
C37 C 0.5265(5) 0.8565(4) 0.5170(4) 0.0551(17) Uani 1 1 d . . .
C38 C 0.4960(6) 0.8811(5) 0.5654(5) 0.0617(19) Uani 1 1 d . . .
H38A H 0.4389 0.8854 0.5458 0.074 Uiso 1 1 calc R . .
C39 C 0.5504(8) 0.8999(6) 0.6439(6) 0.082(3) Uani 1 1 d . . .
H39A H 0.5300 0.9172 0.6769 0.098 Uiso 1 1 calc R . .
C40 C 0.6316(8) 0.8934(6) 0.6726(6) 0.085(3) Uani 1 1 d . . .
H40A H 0.6686 0.9074 0.7255 0.102 Uiso 1 1 calc R . .
C41 C 0.6607(7) 0.8660(6) 0.6244(6) 0.081(3) Uani 1 1 d . . .
H41A H 0.7160 0.8593 0.6441 0.097 Uiso 1 1 calc R . .
C42 C 0.6085(6) 0.8489(5) 0.5478(5) 0.067(2) Uani 1 1 d . . .
H42A H 0.6295 0.8314 0.5153 0.081 Uiso 1 1 calc R . .
C43 C 0.3553(6) 0.8397(5) 0.3992(5) 0.0593(18) Uani 1 1 d . . .
C44 C 0.3525(6) 0.9074(5) 0.3869(5) 0.0626(19) Uani 1 1 d . . .
H44A H 0.4046 0.9466 0.3833 0.075 Uiso 1 1 calc R . .
C45 C 0.2751(7) 0.9190(6) 0.3797(6) 0.077(3) Uani 1 1 d . . .
H45A H 0.2747 0.9657 0.3713 0.092 Uiso 1 1 calc R . .
C46 C 0.1991(8) 0.8623(7) 0.3848(7) 0.093(3) Uani 1 1 d . . .
H46A H 0.1462 0.8700 0.3803 0.111 Uiso 1 1 calc R . .
C47 C 0.2001(9) 0.7943(8) 0.3966(9) 0.107(4) Uani 1 1 d . . .
H47A H 0.1490 0.7566 0.4024 0.128 Uiso 1 1 calc R . .
C48 C 0.2750(7) 0.7804(6) 0.4001(7) 0.085(3) Uani 1 1 d . . .
H48A H 0.2719 0.7314 0.4030 0.102 Uiso 1 1 calc R . .
C49 C -0.0822(5) 0.3578(5) 0.2115(5) 0.102(4) Uani 1 1 d G . .
C50 C -0.1706(6) 0.3558(6) 0.1885(7) 0.193(11) Uani 1 1 d G . .
H50A H -0.1848 0.3774 0.2241 0.232 Uiso 1 1 calc R . .
C51 C -0.2381(5) 0.3222(7) 0.1134(8) 0.247(18) Uani 1 1 d G . .
H51A H -0.2985 0.3208 0.0976 0.296 Uiso 1 1 calc R . .
C52 C -0.2172(7) 0.2906(7) 0.0613(5) 0.230(17) Uani 1 1 d G . .
H52A H -0.2634 0.2677 0.0100 0.276 Uiso 1 1 calc R . .
C53 C -0.1289(8) 0.2926(6) 0.0844(5) 0.156(8) Uani 1 1 d G . .
H53A H -0.1147 0.2710 0.0488 0.188 Uiso 1 1 calc R . .
C54 C -0.0614(5) 0.3262(6) 0.1595(5) 0.113(4) Uani 1 1 d G . .
H54A H -0.0010 0.3276 0.1752 0.136 Uiso 1 1 calc R . .
C55 C -0.0291(6) 0.4572(6) 0.3537(7) 0.084(3) Uani 1 1 d . . .
C56 C -0.0963(11) 0.4253(8) 0.3811(13) 0.150(8) Uani 1 1 d . . .
H56A H -0.1233 0.3714 0.3776 0.180 Uiso 1 1 calc R . .
C57 C -0.1229(14) 0.4717(10) 0.4128(14) 0.172(10) Uani 1 1 d . . .
H57A H -0.1686 0.4491 0.4307 0.206 Uiso 1 1 calc R . .
C58 C -0.0870(9) 0.5477(8) 0.4194(9) 0.109(4) Uani 1 1 d . . .
H58A H -0.1058 0.5785 0.4427 0.130 Uiso 1 1 calc R . .
C59 C -0.0212(7) 0.5818(6) 0.3916(6) 0.074(2) Uani 1 1 d . . .
H59A H 0.0029 0.6352 0.3936 0.089 Uiso 1 1 calc R . .
C60 C 0.0075(6) 0.5356(6) 0.3613(6) 0.070(2) Uani 1 1 d . . .
H60A H 0.0547 0.5591 0.3449 0.084 Uiso 1 1 calc R . .
C61 C -0.0087(7) 0.3173(6) 0.3482(8) 0.088(3) Uani 1 1 d . . .
C62 C 0.0642(7) 0.3216(7) 0.4098(8) 0.097(4) Uani 1 1 d . . .
H62A H 0.1247 0.3672 0.4326 0.116 Uiso 1 1 calc R . .
C63 C 0.0503(9) 0.2602(8) 0.4389(9) 0.109(4) Uani 1 1 d . . .
H63A H 0.1027 0.2663 0.4829 0.131 Uiso 1 1 calc R . .
C64 C -0.0308(10) 0.1919(8) 0.4109(11) 0.126(6) Uani 1 1 d . . .
H64A H -0.0375 0.1513 0.4339 0.151 Uiso 1 1 calc R . .
C65 C -0.1081(9) 0.1858(7) 0.3418(10) 0.121(5) Uani 1 1 d . . .
H65A H -0.1672 0.1389 0.3172 0.145 Uiso 1 1 calc R . .
C66 C -0.0958(8) 0.2464(6) 0.3129(9) 0.109(5) Uani 1 1 d . . .
H66A H -0.1464 0.2414 0.2681 0.130 Uiso 1 1 calc R . .
C67 C 0.5322(6) 0.5040(5) 0.1654(4) 0.0612(19) Uani 1 1 d . . .
C68 C 0.6074(6) 0.5462(6) 0.1495(5) 0.073(2) Uani 1 1 d . . .
H68A H 0.6034 0.5827 0.1223 0.088 Uiso 1 1 calc R . .
C69 C 0.6885(7) 0.5356(7) 0.1731(5) 0.083(3) Uani 1 1 d . . .
H69A H 0.7386 0.5636 0.1610 0.100 Uiso 1 1 calc R . .
C70 C 0.6950(9) 0.4829(8) 0.2151(5) 0.092(3) Uani 1 1 d . . .
H70A H 0.7500 0.4755 0.2320 0.111 Uiso 1 1 calc R . .
C71 C 0.6217(8) 0.4424(6) 0.2314(5) 0.075(2) Uani 1 1 d . . .
H71A H 0.6261 0.4069 0.2598 0.090 Uiso 1 1 calc R . .
C72 C 0.5415(7) 0.4527(6) 0.2070(5) 0.070(2) Uani 1 1 d . . .
H72A H 0.4915 0.4240 0.2190 0.084 Uiso 1 1 calc R . .
C73 C 0.3369(6) 0.4274(5) 0.0552(4) 0.061(2) Uani 1 1 d . . .
C74 C 0.3639(7) 0.3912(5) 0.0104(5) 0.071(2) Uani 1 1 d . . .
H74A H 0.4294 0.4117 0.0219 0.085 Uiso 1 1 calc R . .
C75 C 0.2957(8) 0.3260(5) -0.0501(5) 0.078(3) Uani 1 1 d . . .
H75A H 0.3145 0.3019 -0.0802 0.094 Uiso 1 1 calc R . .
C76 C 0.2001(8) 0.2956(6) -0.0671(5) 0.078(3) Uani 1 1 d . . .
H76A H 0.1535 0.2514 -0.1094 0.094 Uiso 1 1 calc R . .
C77 C 0.1715(8) 0.3293(6) -0.0229(6) 0.086(3) Uani 1 1 d . . .
H77A H 0.1058 0.3073 -0.0344 0.103 Uiso 1 1 calc R . .
C78 C 0.2397(7) 0.3958(5) 0.0389(5) 0.072(2) Uani 1 1 d . . .
H78A H 0.2207 0.4192 0.0693 0.087 Uiso 1 1 calc R . .
C79 C 0.4483(5) 0.5953(4) 0.0952(4) 0.0557(17) Uani 1 1 d . . .
C80 C 0.4235(6) 0.5864(5) 0.0191(4) 0.0597(18) Uani 1 1 d . . .
H80A H 0.3896 0.5358 -0.0154 0.072 Uiso 1 1 calc R . .
C81 C 0.4483(8) 0.6510(6) -0.0058(5) 0.076(2) Uani 1 1 d . . .
H81A H 0.4342 0.6439 -0.0573 0.091 Uiso 1 1 calc R . .
C82 C 0.4919(8) 0.7242(7) 0.0400(6) 0.090(3) Uani 1 1 d . . .
H82A H 0.5044 0.7674 0.0204 0.108 Uiso 1 1 calc R . .
C83 C 0.5180(10) 0.7353(6) 0.1160(7) 0.102(4) Uani 1 1 d . . .
H83A H 0.5511 0.7863 0.1497 0.123 Uiso 1 1 calc R . .
C84 C 0.4944(9) 0.6689(6) 0.1425(5) 0.089(3) Uani 1 1 d . . .
H84A H 0.5111 0.6759 0.1944 0.107 Uiso 1 1 calc R . .
O11 O 0.915(2) 1.0446(17) 0.5340(17) 0.289(11) Uiso 1 1 d . . .
C85 C 0.957(2) 1.0374(19) 0.6002(18) 0.228(12) Uiso 1 1 d . . .
H85A H 0.9457 1.0653 0.6368 0.273 Uiso 1 1 calc R . .
H85B H 1.0264 1.0615 0.6169 0.273 Uiso 1 1 calc R . .
C86 C 0.920(2) 0.9564(19) 0.5981(17) 0.223(12) Uiso 1 1 d . . .
H86A H 0.9740 0.9444 0.6186 0.268 Uiso 1 1 calc R . .
H86B H 0.8862 0.9455 0.6294 0.268 Uiso 1 1 calc R . .
C87 C 0.859(2) 0.911(2) 0.5254(18) 0.234(12) Uiso 1 1 d . . .
H87A H 0.8015 0.8677 0.5230 0.280 Uiso 1 1 calc R . .
H87B H 0.8908 0.8884 0.5050 0.280 Uiso 1 1 calc R . .
C88 C 0.832(2) 0.9590(18) 0.4820(18) 0.224(12) Uiso 1 1 d . . .
H88A H 0.7686 0.9518 0.4739 0.269 Uiso 1 1 calc R . .
H88B H 0.8321 0.9476 0.4327 0.269 Uiso 1 1 calc R . .
O12 O 0.6959(10) 0.7633(8) 0.8894(8) 0.163(4) Uiso 1 1 d D . .
C89 C 0.6112(13) 0.7679(11) 0.8821(13) 0.171(7) Uiso 1 1 d D . .
H89A H 0.5945 0.7511 0.9220 0.205 Uiso 1 1 calc R . .
H89B H 0.5566 0.7336 0.8327 0.205 Uiso 1 1 calc R . .
C90 C 0.6329(14) 0.8518(11) 0.8893(12) 0.155(6) Uiso 1 1 d D . .
H90A H 0.5831 0.8557 0.8469 0.186 Uiso 1 1 calc R . .
H90B H 0.6379 0.8767 0.9371 0.186 Uiso 1 1 calc R . .
C91 C 0.7238(15) 0.8869(11) 0.8876(13) 0.164(7) Uiso 1 1 d D . .
H91A H 0.7185 0.9135 0.8480 0.197 Uiso 1 1 calc R . .
H91B H 0.7726 0.9268 0.9363 0.197 Uiso 1 1 calc R . .
C92 C 0.7542(8) 0.8334(7) 0.8739(7) 0.149(6) Uiso 1 1 d D . .
H92A H 0.8231 0.8541 0.9074 0.179 Uiso 1 1 calc R . .
H92B H 0.7431 0.8210 0.8211 0.179 Uiso 1 1 calc R . .
O13 O 0.3052(8) 0.0757(7) 0.8890(7) 0.206(6) Uiso 1 1 d RD . .
C93 C 0.2737(8) 0.0206(7) 0.8224(7) 0.166(7) Uiso 1 1 d RD . .
H93B H 0.2442 -0.0324 0.8269 0.199 Uiso 1 1 calc R . .
H93A H 0.3288 0.0277 0.8130 0.199 Uiso 1 1 calc R . .
C94 C 0.2026(13) 0.0298(12) 0.7586(10) 0.150(6) Uiso 1 1 d D . .
H94B H 0.2334 0.0657 0.7342 0.180 Uiso 1 1 calc R . .
H94A H 0.1527 -0.0209 0.7206 0.180 Uiso 1 1 calc R . .
C95 C 0.1643(17) 0.0630(16) 0.7987(13) 0.207(10) Uiso 1 1 d D . .
H95B H 0.1385 0.0942 0.7710 0.249 Uiso 1 1 calc R . .
H95A H 0.1122 0.0211 0.8037 0.249 Uiso 1 1 calc R . .
C96 C 0.2384(16) 0.1095(13) 0.8683(12) 0.188(9) Uiso 1 1 d D . .
H96B H 0.2139 0.1105 0.9057 0.226 Uiso 1 1 calc R . .
H96A H 0.2718 0.1634 0.8669 0.226 Uiso 1 1 calc R . .
O14 O 0.9783(17) 0.1326(14) 0.8509(14) 0.243(8) Uiso 1 1 d . . .
C97 C 0.9927(17) 0.1105(14) 0.9174(13) 0.173(8) Uiso 1 1 d . . .
H97A H 0.9517 0.1191 0.9376 0.208 Uiso 1 1 calc R . .
H97B H 1.0602 0.1434 0.9555 0.208 Uiso 1 1 calc R . .
C98 C 0.9701(19) 0.0289(15) 0.9035(14) 0.187(9) Uiso 1 1 d . . .
H98A H 0.9316 0.0023 0.9284 0.224 Uiso 1 1 calc R . .
H98B H 1.0290 0.0237 0.9216 0.224 Uiso 1 1 calc R . .
C99 C 0.9118(17) -0.0045(14) 0.8169(13) 0.171(8) Uiso 1 1 d . . .
H99A H 0.9382 -0.0329 0.7964 0.205 Uiso 1 1 calc R . .
H99B H 0.8440 -0.0406 0.8021 0.205 Uiso 1 1 calc R . .
C100 C 0.920(3) 0.059(2) 0.792(2) 0.256(14) Uiso 1 1 d . . .
H10B H 0.8554 0.0529 0.7628 0.307 Uiso 1 1 calc R . .
H10C H 0.9486 0.0602 0.7566 0.307 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S4 Cu1 S3 119.14(7) . . ?
S4 Cu1 S1 125.18(7) . . ?
S3 Cu1 S1 114.72(7) . . ?
S4 Cu1 Cu3 48.84(5) . 2_666 ?
S3 Cu1 Cu3 87.79(5) . 2_666 ?
S1 Cu1 Cu3 144.44(6) . 2_666 ?
S4 Cu1 Cu2 100.29(5) . . ?
S3 Cu1 Cu2 129.62(6) . . ?
S1 Cu1 Cu2 47.29(5) . . ?
Cu3 Cu1 Cu2 97.18(3) 2_666 . ?
S1 Cu2 S6 128.56(7) . 2_666 ?
S1 Cu2 S5 119.67(7) . . ?
S6 Cu2 S5 110.55(7) 2_666 . ?
S1 Cu2 Cu1 48.15(5) . . ?
S6 Cu2 Cu1 145.74(6) 2_666 . ?
S5 Cu2 Cu1 89.88(5) . . ?
S1 Cu2 Cu3 104.98(5) . . ?
S6 Cu2 Cu3 47.34(5) 2_666 . ?
S5 Cu2 Cu3 125.20(6) . . ?
Cu1 Cu2 Cu3 98.45(3) . . ?
S6 Cu3 S4 132.04(7) 2_666 2_666 ?
S6 Cu3 S2 112.90(7) 2_666 . ?
S4 Cu3 S2 113.43(7) 2_666 . ?
S6 Cu3 Cu1 104.53(5) 2_666 2_666 ?
S4 Cu3 Cu1 48.65(5) 2_666 2_666 ?
S2 Cu3 Cu1 131.90(5) . 2_666 ?
S6 Cu3 Cu2 47.64(5) 2_666 . ?
S4 Cu3 Cu2 148.24(5) 2_666 . ?
S2 Cu3 Cu2 85.05(5) . . ?
Cu1 Cu3 Cu2 99.66(3) 2_666 . ?
O1 Cu4 P5 97.88(15) 2_666 . ?
O1 Cu4 S7 95.30(16) 2_666 . ?
P5 Cu4 S7 126.00(9) . . ?
O1 Cu4 S3 95.39(13) 2_666 2_666 ?
P5 Cu4 S3 104.28(8) . 2_666 ?
S7 Cu4 S3 126.25(8) . 2_666 ?
O1 Cu4 Cu5 84.73(13) 2_666 . ?
P5 Cu4 Cu5 152.91(7) . . ?
S7 Cu4 Cu5 80.24(7) . . ?
S3 Cu4 Cu5 48.70(5) 2_666 . ?
S5 Cu5 S3 117.39(7) . 2_666 ?
S5 Cu5 S2 119.81(7) . 2_666 ?
S3 Cu5 S2 122.77(7) 2_666 2_666 ?
S5 Cu5 Cu4 126.90(6) . . ?
S3 Cu5 Cu4 54.12(5) 2_666 . ?
S2 Cu5 Cu4 91.46(5) 2_666 . ?
O3 Cu6 P7 101.36(15) . . ?
O3 Cu6 S7 123.26(16) . . ?
P7 Cu6 S7 120.71(9) . . ?
O3 Cu6 S2 98.40(13) . 2_666 ?
P7 Cu6 S2 110.60(8) . 2_666 ?
S7 Cu6 S2 100.04(8) . 2_666 ?
O7 Cu7 O5 101.4(3) . 2_666 ?
O7 Cu7 P6 113.3(2) . . ?
O5 Cu7 P6 108.43(15) 2_666 . ?
O7 Cu7 S5 110.4(2) . . ?
O5 Cu7 S5 96.55(13) 2_666 . ?
P6 Cu7 S5 123.04(9) . . ?
P1 S1 Cu2 108.31(9) . . ?
P1 S1 Cu1 104.72(9) . . ?
Cu2 S1 Cu1 84.56(6) . . ?
P1 S2 Cu5 98.45(9) . 2_666 ?
P1 S2 Cu3 124.74(9) . . ?
Cu5 S2 Cu3 93.27(6) 2_666 . ?
P1 S2 Cu6 117.50(8) . 2_666 ?
Cu5 S2 Cu6 85.52(6) 2_666 2_666 ?
Cu3 S2 Cu6 117.14(8) . 2_666 ?
P3 S3 Cu5 100.38(9) . 2_666 ?
P3 S3 Cu1 121.59(9) . . ?
Cu5 S3 Cu1 91.44(7) 2_666 . ?
P3 S3 Cu4 118.28(9) . 2_666 ?
Cu5 S3 Cu4 77.18(6) 2_666 2_666 ?
Cu1 S3 Cu4 120.12(7) . 2_666 ?
P2 S4 Cu1 111.86(9) . . ?
P2 S4 Cu3 105.40(9) . 2_666 ?
Cu1 S4 Cu3 82.51(6) . 2_666 ?
P2 S5 Cu5 100.77(8) . . ?
P2 S5 Cu2 119.87(9) . . ?
Cu5 S5 Cu2 95.37(7) . . ?
P2 S5 Cu7 121.37(9) . . ?
Cu5 S5 Cu7 104.22(8) . . ?
Cu2 S5 Cu7 109.48(7) . . ?
P3 S6 Cu3 108.27(8) . 2_666 ?
P3 S6 Cu2 106.18(9) . 2_666 ?
Cu3 S6 Cu2 85.02(6) 2_666 2_666 ?
P4 S7 Cu4 111.88(14) . . ?
P4 S7 Cu6 108.24(14) . . ?
Cu4 S7 Cu6 115.71(10) . . ?
O1 P1 C1 109.0(3) . . ?
O1 P1 S1 112.4(2) . . ?
C1 P1 S1 106.2(3) . . ?
O1 P1 S2 111.0(2) . . ?
C1 P1 S2 107.5(3) . . ?
S1 P1 S2 110.46(9) . . ?
O3 P2 C8 109.0(3) . . ?
O3 P2 S5 111.1(2) . . ?
C8 P2 S5 106.7(3) . . ?
O3 P2 S4 112.1(2) . . ?
C8 P2 S4 107.4(3) . . ?
S5 P2 S4 110.45(10) . . ?
O5 P3 C15 109.9(3) . . ?
O5 P3 S6 113.1(2) . . ?
C15 P3 S6 104.2(2) . . ?
O5 P3 S3 111.4(2) . . ?
C15 P3 S3 106.8(2) . . ?
S6 P3 S3 111.07(10) . . ?
O7 P4 O9 102.4(5) . . ?
O7 P4 C22 110.7(5) . . ?
O9 P4 C22 107.4(4) . . ?
O7 P4 S7 120.1(3) . . ?
O9 P4 S7 107.7(3) . . ?
C22 P4 S7 107.9(3) . . ?
C43 P5 C37 103.7(4) . . ?
C43 P5 C31 105.9(4) . . ?
C37 P5 C31 103.4(4) . . ?
C43 P5 Cu4 118.6(3) . . ?
C37 P5 Cu4 109.2(2) . . ?
C31 P5 Cu4 114.4(3) . . ?
C55 P6 C61 104.8(5) . . ?
C55 P6 C49 103.7(5) . . ?
C61 P6 C49 103.5(5) . . ?
C55 P6 Cu7 110.1(3) . . ?
C61 P6 Cu7 118.7(3) . . ?
C49 P6 Cu7 114.6(3) . . ?
C79 P7 C67 104.1(4) . . ?
C79 P7 C73 104.8(3) . . ?
C67 P7 C73 101.9(4) . . ?
C79 P7 Cu6 115.0(3) . . ?
C67 P7 Cu6 113.4(2) . . ?
C73 P7 Cu6 116.1(3) . . ?
P1 O1 Cu4 127.4(3) . 2_666 ?
C7 O2 C4 120.4(10) . . ?
P2 O3 Cu6 131.4(3) . . ?
C11 O4 C14 116.4(10) . . ?
P3 O5 Cu7 133.6(3) . 2_666 ?
C18 O6 C21 118.6(8) . . ?
P4 O7 Cu7 150.5(4) . . ?
C25 O8 C28 119.0(11) . . ?
C29 O9 P4 130.8(11) . . ?
C2 C1 C6 118.1(8) . . ?
C2 C1 P1 124.6(6) . . ?
C6 C1 P1 117.3(7) . . ?
C1 C2 C3 123.1(8) . . ?
C4 C3 C2 117.6(9) . . ?
C5 C4 C3 119.9(8) . . ?
C5 C4 O2 116.1(9) . . ?
C3 C4 O2 123.9(10) . . ?
C4 C5 C6 122.3(10) . . ?
C5 C6 C1 119.0(11) . . ?
C9 C8 C13 119.9(7) . . ?
C9 C8 P2 118.4(5) . . ?
C13 C8 P2 121.5(6) . . ?
C8 C9 C10 120.7(8) . . ?
C11 C10 C9 118.4(8) . . ?
C12 C11 O4 114.9(9) . . ?
C12 C11 C10 121.5(8) . . ?
O4 C11 C10 123.6(10) . . ?
C11 C12 C13 119.7(8) . . ?
C8 C13 C12 119.6(8) . . ?
C16 C15 C20 116.8(7) . . ?
C16 C15 P3 122.7(5) . . ?
C20 C15 P3 120.4(6) . . ?
C17 C16 C15 121.6(7) . . ?
C16 C17 C18 120.1(8) . . ?
C19 C18 O6 117.6(8) . . ?
C19 C18 C17 118.5(8) . . ?
O6 C18 C17 123.9(8) . . ?
C18 C19 C20 121.7(8) . . ?
C19 C20 C15 121.2(8) . . ?
C27 C22 C23 121.3(9) . . ?
C27 C22 P4 121.4(8) . . ?
C23 C22 P4 117.3(7) . . ?
C24 C23 C22 119.3(9) . . ?
C23 C24 C25 120.8(10) . . ?
C26 C25 O8 124.5(10) . . ?
C26 C25 C24 120.3(9) . . ?
O8 C25 C24 115.2(10) . . ?
C25 C26 C27 117.9(9) . . ?
C22 C27 C26 120.4(10) . . ?
O10 C29 O9 121.2(18) . . ?
O10 C29 C30 124.4(17) . . ?
O9 C29 C30 114.3(17) . . ?
C32 C31 C36 119.3(8) . . ?
C32 C31 P5 117.6(7) . . ?
C36 C31 P5 123.0(7) . . ?
C31 C32 C33 120.4(11) . . ?
C34 C33 C32 119.2(11) . . ?
C35 C34 C33 120.1(10) . . ?
C34 C35 C36 120.9(10) . . ?
C31 C36 C35 120.1(9) . . ?
C42 C37 C38 118.4(8) . . ?
C42 C37 P5 118.0(7) . . ?
C38 C37 P5 123.1(6) . . ?
C37 C38 C39 119.7(9) . . ?
C40 C39 C38 120.6(11) . . ?
C39 C40 C41 119.9(10) . . ?
C42 C41 C40 119.5(10) . . ?
C41 C42 C37 121.8(10) . . ?
C44 C43 C48 118.4(8) . . ?
C44 C43 P5 124.8(6) . . ?
C48 C43 P5 116.9(6) . . ?
C43 C44 C45 121.5(8) . . ?
C46 C45 C44 119.6(8) . . ?
C45 C46 C47 119.9(9) . . ?
C46 C47 C48 121.0(10) . . ?
C47 C48 C43 119.4(9) . . ?
C50 C49 C54 120.0 . . ?
C50 C49 P6 122.5(5) . . ?
C54 C49 P6 117.5(5) . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C60 C55 C56 116.7(10) . . ?
C60 C55 P6 119.3(8) . . ?
C56 C55 P6 124.0(9) . . ?
C57 C56 C55 120.1(11) . . ?
C58 C57 C56 122.3(11) . . ?
C57 C58 C59 119.7(12) . . ?
C60 C59 C58 118.2(10) . . ?
C55 C60 C59 122.9(9) . . ?
C62 C61 C66 118.4(11) . . ?
C62 C61 P6 119.0(8) . . ?
C66 C61 P6 122.5(10) . . ?
C61 C62 C63 119.7(11) . . ?
C64 C63 C62 126.1(15) . . ?
C63 C64 C65 114.1(13) . . ?
C66 C65 C64 120.5(11) . . ?
C65 C66 C61 121.2(13) . . ?
C72 C67 C68 118.1(9) . . ?
C72 C67 P7 118.7(6) . . ?
C68 C67 P7 123.2(7) . . ?
C67 C68 C69 120.8(9) . . ?
C68 C69 C70 119.3(10) . . ?
C71 C70 C69 119.6(10) . . ?
C70 C71 C72 120.5(9) . . ?
C71 C72 C67 121.6(9) . . ?
C74 C73 C78 119.6(8) . . ?
C74 C73 P7 122.6(7) . . ?
C78 C73 P7 117.8(7) . . ?
C75 C74 C73 120.4(10) . . ?
C74 C75 C76 120.2(10) . . ?
C75 C76 C77 120.7(9) . . ?
C76 C77 C78 120.1(10) . . ?
C77 C78 C73 119.1(10) . . ?
C84 C79 C80 118.1(7) . . ?
C84 C79 P7 117.7(6) . . ?
C80 C79 P7 124.2(6) . . ?
C81 C80 C79 119.9(8) . . ?
C82 C81 C80 122.6(9) . . ?
C81 C82 C83 119.0(9) . . ?
C82 C83 C84 118.7(10) . . ?
C79 C84 C83 121.6(9) . . ?
C85 O11 C88 106(3) . . ?
O11 C85 C86 111(3) . . ?
C87 C86 C85 109(3) . . ?
C86 C87 C88 108(3) . . ?
C87 C88 O11 102(3) . . ?
C89 O12 C92 106.5(11) . . ?
O12 C89 C90 107.4(13) . . ?
C91 C90 C89 103.0(15) . . ?
C92 C91 C90 113.2(16) . . ?
C91 C92 O12 105.0(12) . . ?
C93 O13 C96 104.1(10) . . ?
O13 C93 C94 109.9(9) . . ?
C95 C94 C93 99.8(14) . . ?
C96 C95 C94 107.1(18) . . ?
C95 C96 O13 107.3(16) . . ?
C97 O14 C100 104(2) . . ?
O14 C97 C98 111(2) . . ?
C97 C98 C99 104(2) . . ?
C100 C99 C98 105(2) . . ?
C99 C100 O14 114(3) . . ?
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 S4 2.2430(18) . ?
Cu1 S3 2.2561(18) . ?
Cu1 S1 2.2590(17) . ?
Cu1 Cu3 2.9624(11) 2_666 ?
Cu1 Cu2 3.0193(12) . ?
Cu2 S1 2.2286(18) . ?
Cu2 S6 2.2481(19) 2_666 ?
Cu2 S5 2.2515(17) . ?
Cu2 Cu3 3.0308(13) . ?
Cu3 S6 2.2372(18) 2_666 ?
Cu3 S4 2.2494(19) 2_666 ?
Cu3 S2 2.2573(17) . ?
Cu3 Cu1 2.9624(11) 2_666 ?
Cu4 O1 2.153(5) 2_666 ?
Cu4 P5 2.222(2) . ?
Cu4 S7 2.254(3) . ?
Cu4 S3 2.4144(18) 2_666 ?
Cu4 Cu5 2.9057(12) . ?
Cu5 S5 2.2339(19) . ?
Cu5 S3 2.239(2) 2_666 ?
Cu5 S2 2.2410(18) 2_666 ?
Cu6 O3 2.089(5) . ?
Cu6 P7 2.229(2) . ?
Cu6 S7 2.291(3) . ?
Cu6 S2 2.3834(18) 2_666 ?
Cu7 O7 2.020(6) . ?
Cu7 O5 2.119(5) 2_666 ?
Cu7 P6 2.218(2) . ?
Cu7 S5 2.3363(19) . ?
S1 P1 2.075(2) . ?
S2 P1 2.080(2) . ?
S2 Cu5 2.2410(18) 2_666 ?
S2 Cu6 2.3834(18) 2_666 ?
S3 P3 2.090(2) . ?
S3 Cu5 2.239(2) 2_666 ?
S3 Cu4 2.4143(18) 2_666 ?
S4 P2 2.084(2) . ?
S4 Cu3 2.2494(19) 2_666 ?
S5 P2 2.076(2) . ?
S6 P3 2.080(2) . ?
S6 Cu3 2.2372(18) 2_666 ?
S6 Cu2 2.2480(19) 2_666 ?
S7 P4 1.982(3) . ?
P1 O1 1.503(5) . ?
P1 C1 1.799(7) . ?
P2 O3 1.497(5) . ?
P2 C8 1.813(7) . ?
P3 O5 1.505(5) . ?
P3 C15 1.788(7) . ?
P4 O7 1.497(7) . ?
P4 O9 1.642(8) . ?
P4 C22 1.808(10) . ?
P5 C43 1.815(8) . ?
P5 C37 1.824(8) . ?
P5 C31 1.831(8) . ?
P6 C55 1.815(11) . ?
P6 C61 1.845(12) . ?
P6 C49 1.849(7) . ?
P7 C79 1.826(7) . ?
P7 C67 1.834(9) . ?
P7 C73 1.834(8) . ?
O1 Cu4 2.153(5) 2_666 ?
O2 C7 1.300(15) . ?
O2 C4 1.388(10) . ?
O4 C11 1.377(11) . ?
O4 C14 1.440(16) . ?
O5 Cu7 2.119(5) 2_666 ?
O6 C18 1.376(11) . ?
O6 C21 1.405(15) . ?
O8 C25 1.372(12) . ?
O8 C28 1.402(15) . ?
O9 C29 1.322(19) . ?
O10 C29 1.24(2) . ?
C1 C2 1.340(12) . ?
C1 C6 1.397(11) . ?
C2 C3 1.398(11) . ?
C3 C4 1.376(13) . ?
C4 C5 1.343(17) . ?
C5 C6 1.376(15) . ?
C8 C9 1.373(11) . ?
C8 C13 1.390(11) . ?
C9 C10 1.405(12) . ?
C10 C11 1.377(14) . ?
C11 C12 1.374(15) . ?
C12 C13 1.393(12) . ?
C15 C16 1.388(11) . ?
C15 C20 1.403(10) . ?
C16 C17 1.368(12) . ?
C17 C18 1.407(12) . ?
C18 C19 1.350(13) . ?
C19 C20 1.364(12) . ?
C22 C27 1.357(13) . ?
C22 C23 1.386(14) . ?
C23 C24 1.366(14) . ?
C24 C25 1.415(14) . ?
C25 C26 1.369(16) . ?
C26 C27 1.441(14) . ?
C29 C30 1.50(2) . ?
C31 C32 1.374(14) . ?
C31 C36 1.387(12) . ?
C32 C33 1.409(14) . ?
C33 C34 1.386(18) . ?
C34 C35 1.357(17) . ?
C35 C36 1.389(12) . ?
C37 C42 1.384(11) . ?
C37 C38 1.393(12) . ?
C38 C39 1.415(13) . ?
C39 C40 1.357(16) . ?
C40 C41 1.395(16) . ?
C41 C42 1.380(13) . ?
C43 C44 1.391(11) . ?
C43 C48 1.408(12) . ?
C44 C45 1.392(12) . ?
C45 C46 1.380(15) . ?
C46 C47 1.383(15) . ?
C47 C48 1.395(14) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C55 C60 1.376(14) . ?
C55 C56 1.410(14) . ?
C56 C57 1.371(19) . ?
C57 C58 1.334(18) . ?
C58 C59 1.404(14) . ?
C59 C60 1.380(13) . ?
C61 C62 1.355(17) . ?
C61 C66 1.418(14) . ?
C62 C63 1.365(17) . ?
C63 C64 1.347(19) . ?
C64 C65 1.47(2) . ?
C65 C66 1.350(18) . ?
C67 C72 1.391(11) . ?
C67 C68 1.398(12) . ?
C68 C69 1.399(14) . ?
C69 C70 1.412(15) . ?
C70 C71 1.370(16) . ?
C71 C72 1.381(14) . ?
C73 C74 1.403(13) . ?
C73 C78 1.411(13) . ?
C74 C75 1.381(13) . ?
C75 C76 1.383(15) . ?
C76 C77 1.390(16) . ?
C77 C78 1.406(14) . ?
C79 C84 1.364(12) . ?
C79 C80 1.397(11) . ?
C80 C81 1.375(12) . ?
C81 C82 1.352(15) . ?
C82 C83 1.387(15) . ?
C83 C84 1.422(14) . ?
O11 C85 1.31(3) . ?
O11 C88 1.60(3) . ?
C85 C86 1.45(4) . ?
C86 C87 1.37(4) . ?
C87 C88 1.44(3) . ?
O12 C89 1.443(15) . ?
O12 C92 1.484(14) . ?
C89 C90 1.514(19) . ?
C90 C91 1.44(2) . ?
C91 C92 1.39(2) . ?
O13 C93 1.3979 . ?
O13 C96 1.492(18) . ?
C93 C94 1.487(17) . ?
C94 C95 1.46(2) . ?
C95 C96 1.37(2) . ?
O14 C97 1.41(2) . ?
O14 C100 1.45(4) . ?
C97 C98 1.46(3) . ?
C98 C99 1.55(3) . ?
C99 C100 1.37(3) . ?
