#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:22:20 +0100 (vie 25 de mar de 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008316.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_7008316
loop_
_publ_author_name
'Shafaei-Fallah, Maryam'
'Anson, Christopher E.'
'Fenske, Dieter'
'Rothenberger, Alexander'
_publ_section_title
;
 Functionalised trimethylsilyl reagents in cluster synthesis: reactions
 of Ph2P(S)SSiMe3 with group 11 salts.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2300
_journal_page_last               2304
_journal_paper_doi               10.1039/b501360g
_journal_year                    2005
_chemical_formula_sum            'C323 H314 Cu48 O2 P18 S24'
_chemical_formula_weight         8604.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.237(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.874(5)
_cell_length_b                   33.135(6)
_cell_length_c                   37.402(5)
_cell_measurement_reflns_used    3537
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      3.62
_cell_volume                     34738(10)
_computing_cell_refinement       'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_data_collection       'WinXpose 1.05 (Stoe & Cie GmbH, 2000)'
_computing_data_reduction        'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.680
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_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  0.0946
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            114224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.91
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    3.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17256
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.377
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1376
_refine_ls_number_reflns         40730
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0616
_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)+(0.0911P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                26658
_reflns_number_total             40730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501360g.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7008316
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu1 Cu -0.02850(3) 0.29076(2) 0.20666(2) 0.0559(2) Uani 1 1 d . . .
Cu2 Cu 0.05895(3) 0.36214(2) 0.27667(2) 0.0546(2) Uani 1 1 d . . .
Cu3 Cu 0.08488(3) 0.26731(2) 0.232102(19) 0.04021(17) Uani 1 1 d . . .
Cu4 Cu 0.02795(3) 0.38178(2) 0.187712(19) 0.03981(17) Uani 1 1 d . . .
Cu5 Cu 0.08750(3) 0.325289(19) 0.188543(19) 0.03556(16) Uani 1 1 d . . .
Cu6 Cu 0.10061(3) 0.20868(2) 0.277783(18) 0.03778(16) Uani 1 1 d . . .
Cu7 Cu 0.11345(3) 0.40451(2) 0.235255(18) 0.03495(15) Uani 1 1 d . . .
Cu8 Cu 0.14961(3) 0.27990(2) 0.308498(19) 0.03926(17) Uani 1 1 d . . .
Cu9 Cu 0.15401(3) 0.36876(2) 0.304909(18) 0.03643(16) Uani 1 1 d . . .
Cu10 Cu 0.0000 0.43563(3) 0.2500 0.0324(2) Uani 1 2 d S . .
Cu11 Cu -0.03087(3) 0.441005(19) 0.173969(18) 0.03522(16) Uani 1 1 d . . .
Cu12 Cu -0.09332(3) 0.45347(2) 0.216234(17) 0.03483(15) Uani 1 1 d . . .
Cu13 Cu -0.06886(3) 0.36987(2) 0.13474(2) 0.03895(16) Uani 1 1 d . . .
Cu14 Cu -0.06334(3) 0.28149(2) 0.132227(18) 0.03623(16) Uani 1 1 d . . .
Cu15 Cu 0.02598(3) 0.24526(2) 0.165299(18) 0.03556(16) Uani 1 1 d . . .
Cu16 Cu -0.03925(3) 0.19799(2) 0.177745(17) 0.03498(15) Uani 1 1 d . . .
Cu17 Cu 0.0000 0.21493(3) 0.2500 0.0340(2) Uani 1 2 d S . .
Cu18 Cu 0.17169(3) 0.317271(19) 0.255353(18) 0.03579(16) Uani 1 1 d . . .
Cu19 Cu 0.00199(3) 0.332217(19) 0.121109(19) 0.03526(15) Uani 1 1 d . . .
Cu20 Cu 0.15359(3) 0.270187(19) 0.195470(17) 0.03360(15) Uani 1 1 d . . .
Cu21 Cu 0.07831(2) 0.27502(2) 0.125495(18) 0.03391(15) Uani 1 1 d . . .
Cu22 Cu 0.07896(2) 0.378123(19) 0.135667(18) 0.03286(15) Uani 1 1 d . . .
Cu23 Cu 0.16780(3) 0.375264(19) 0.196025(17) 0.03370(15) Uani 1 1 d . . .
Cu24 Cu 0.19885(3) 0.27820(2) 0.10599(2) 0.04592(19) Uani 1 1 d . . .
Cu25 Cu 0.19422(3) 0.36991(2) 0.10156(2) 0.04257(18) Uani 1 1 d . . .
S1 S 0.03947(6) 0.32548(4) 0.22472(4) 0.0412(3) Uani 1 1 d . . .
S2 S 0.16654(5) 0.25208(4) 0.25803(4) 0.0342(3) Uani 1 1 d . . .
S3 S 0.04364(5) 0.20276(4) 0.21353(3) 0.0293(3) Uani 1 1 d . . .
S4 S 0.08952(6) 0.25220(4) 0.32486(5) 0.0454(4) Uani 1 1 d . . .
S6 S 0.18796(5) 0.38116(4) 0.25989(3) 0.0309(3) Uani 1 1 d . . .
S7 S 0.05092(5) 0.44736(4) 0.21955(3) 0.0292(3) Uani 1 1 d . . .
S8 S -0.09862(6) 0.40028(4) 0.17545(4) 0.0436(4) Uani 1 1 d . . .
S10 S -0.00159(5) 0.39739(4) 0.12490(4) 0.0338(3) Uani 1 1 d . . .
S11 S -0.00381(5) 0.26871(4) 0.10746(3) 0.0311(3) Uani 1 1 d . . .
S12 S 0.13407(5) 0.32449(4) 0.15322(3) 0.0296(3) Uani 1 1 d . . .
S5 S 0.19979(5) 0.32424(4) 0.35057(4) 0.0352(3) Uani 1 1 d . . .
S9 S 0.12090(5) 0.32530(4) 0.40605(4) 0.0361(3) Uani 1 1 d . . .
P1 P 0.18811(5) 0.32504(4) 0.40097(4) 0.0311(3) Uani 1 1 d . . .
C1 C 0.21771(15) 0.36947(9) 0.42716(9) 0.0344(12) Uani 1 1 d G . .
C2 C 0.22749(17) 0.40300(12) 0.40875(8) 0.0524(17) Uani 1 1 d G . .
H2A H 0.2219 0.4020 0.3822 0.063 Uiso 1 1 calc R . .
C3 C 0.24544(19) 0.43795(10) 0.42924(12) 0.0610(19) Uani 1 1 d G . .
H3A H 0.2521 0.4609 0.4167 0.073 Uiso 1 1 calc R . .
C4 C 0.25363(18) 0.43938(11) 0.46813(12) 0.065(2) Uani 1 1 d G . .
H4A H 0.2659 0.4633 0.4821 0.078 Uiso 1 1 calc R . .
C5 C 0.24385(19) 0.40586(14) 0.48654(8) 0.063(2) Uani 1 1 d G . .
H5A H 0.2494 0.4068 0.5131 0.076 Uiso 1 1 calc R . .
C6 C 0.22590(18) 0.37091(11) 0.46605(9) 0.0552(18) Uani 1 1 d G . .
H6A H 0.2192 0.3480 0.4786 0.066 Uiso 1 1 calc R . .
C7 C 0.22185(13) 0.28201(9) 0.42683(11) 0.0376(13) Uani 1 1 d G . .
C8 C 0.27089(13) 0.28070(11) 0.43497(13) 0.0516(16) Uani 1 1 d G . .
H8A H 0.2868 0.3032 0.4291 0.062 Uiso 1 1 calc R . .
C9 C 0.29659(11) 0.24652(13) 0.45171(13) 0.0631(19) Uani 1 1 d G . .
H9A H 0.3301 0.2456 0.4573 0.076 Uiso 1 1 calc R . .
C10 C 0.27325(16) 0.21363(11) 0.46031(13) 0.0577(18) Uani 1 1 d G . .
H10A H 0.2908 0.1903 0.4717 0.069 Uiso 1 1 calc R . .
C11 C 0.22421(16) 0.21493(11) 0.45216(14) 0.068(2) Uani 1 1 d G . .
H11A H 0.2083 0.1925 0.4580 0.082 Uiso 1 1 calc R . .
C12 C 0.19851(11) 0.24912(12) 0.43542(13) 0.0539(17) Uani 1 1 d G . .
H12A H 0.1650 0.2500 0.4299 0.065 Uiso 1 1 calc R . .
P2 P 0.14414(5) 0.15588(4) 0.30786(4) 0.0322(3) Uani 1 1 d . . .
C13 C 0.21049(12) 0.16162(14) 0.31700(11) 0.0411(13) Uani 1 1 d G . .
C14 C 0.24092(17) 0.17754(19) 0.35114(11) 0.087(3) Uani 1 1 d G . .
H14A H 0.2292 0.1834 0.3712 0.105 Uiso 1 1 calc R . .
C15 C 0.28849(16) 0.1848(2) 0.35601(12) 0.124(5) Uani 1 1 d G . .
H15A H 0.3093 0.1957 0.3793 0.149 Uiso 1 1 calc R . .
C16 C 0.30564(13) 0.1761(2) 0.32673(15) 0.087(3) Uani 1 1 d G . .
H16A H 0.3382 0.1811 0.3301 0.104 Uiso 1 1 calc R . .
C17 C 0.27522(16) 0.16023(16) 0.29259(13) 0.0611(18) Uani 1 1 d G . .
H17A H 0.2869 0.1543 0.2726 0.073 Uiso 1 1 calc R . .
C18 C 0.22764(14) 0.15297(13) 0.28772(10) 0.0439(14) Uani 1 1 d G . .
H18A H 0.2069 0.1421 0.2644 0.053 Uiso 1 1 calc R . .
C19 C 0.12796(13) 0.10674(8) 0.28636(10) 0.0357(12) Uani 1 1 d G . .
C20 C 0.08065(13) 0.10082(11) 0.26347(11) 0.0483(15) Uani 1 1 d G . .
H20A H 0.0589 0.1228 0.2579 0.058 Uiso 1 1 calc R . .
C21 C 0.06516(13) 0.06275(13) 0.24877(12) 0.0619(19) Uani 1 1 d G . .
H21A H 0.0328 0.0587 0.2331 0.074 Uiso 1 1 calc R . .
C22 C 0.09699(18) 0.03059(10) 0.25696(14) 0.072(2) Uani 1 1 d G . .
H22A H 0.0864 0.0046 0.2469 0.087 Uiso 1 1 calc R . .
C23 C 0.14431(17) 0.03650(9) 0.27985(14) 0.066(2) Uani 1 1 d G . .
H23A H 0.1661 0.0145 0.2854 0.079 Uiso 1 1 calc R . .
C24 C 0.15979(12) 0.07458(11) 0.29455(12) 0.0490(16) Uani 1 1 d G . .
H24A H 0.1921 0.0786 0.3102 0.059 Uiso 1 1 calc R . .
C25 C 0.1421(2) 0.14752(18) 0.35566(15) 0.0419(14) Uani 1 1 d . . .
H25A H 0.1618 0.1685 0.3729 0.050 Uiso 1 1 calc R . .
H25B H 0.1570 0.1211 0.3650 0.050 Uiso 1 1 calc R . .
P3 P 0.08101(6) 0.14832(4) 0.35925(4) 0.0359(3) Uani 1 1 d . . .
C26 C 0.09808(15) 0.15350(11) 0.41062(7) 0.0375(12) Uani 1 1 d G . .
C27 C 0.08981(15) 0.19047(10) 0.42477(9) 0.0448(14) Uani 1 1 d G . .
H27A H 0.0747 0.2116 0.4077 0.054 Uiso 1 1 calc R . .
C28 C 0.10367(17) 0.19650(11) 0.46388(10) 0.0544(17) Uani 1 1 d G . .
H28A H 0.0980 0.2218 0.4736 0.065 Uiso 1 1 calc R . .
C29 C 0.12581(18) 0.16557(14) 0.48884(7) 0.062(2) Uani 1 1 d G . .
H29A H 0.1353 0.1697 0.5156 0.075 Uiso 1 1 calc R . .
C30 C 0.13408(18) 0.12860(12) 0.47469(9) 0.064(2) Uani 1 1 d G . .
H30A H 0.1492 0.1075 0.4917 0.077 Uiso 1 1 calc R . .
C31 C 0.12021(17) 0.12257(10) 0.43558(10) 0.0538(18) Uani 1 1 d G . .
H31A H 0.1259 0.0973 0.4259 0.065 Uiso 1 1 calc R . .
C32 C 0.05493(15) 0.09751(9) 0.35181(12) 0.0435(14) Uani 1 1 d G . .
C33 C 0.00916(15) 0.09444(11) 0.35320(14) 0.0565(17) Uani 1 1 d G . .
H33A H -0.0072 0.1180 0.3564 0.068 Uiso 1 1 calc R . .
C34 C -0.01272(14) 0.05692(14) 0.34985(15) 0.072(2) Uani 1 1 d G . .
H34A H -0.0440 0.0548 0.3508 0.086 Uiso 1 1 calc R . .
C35 C 0.01117(19) 0.02246(10) 0.34511(15) 0.070(2) Uani 1 1 d G . .
H35A H -0.0038 -0.0032 0.3428 0.084 Uiso 1 1 calc R . .
C36 C 0.05694(19) 0.02553(10) 0.34372(14) 0.067(2) Uani 1 1 d G . .
H36A H 0.0733 0.0020 0.3405 0.081 Uiso 1 1 calc R . .
C37 C 0.07882(14) 0.06305(12) 0.34707(13) 0.0559(17) Uani 1 1 d G . .
H37A H 0.1101 0.0651 0.3461 0.067 Uiso 1 1 calc R . .
P4 P -0.06647(5) 0.49403(4) 0.13865(4) 0.0318(3) Uani 1 1 d . . .
C38 C -0.03999(16) 0.54356(10) 0.15078(12) 0.0422(14) Uani 1 1 d G . .
C39 C -0.05004(18) 0.57508(13) 0.12467(12) 0.065(2) Uani 1 1 d G . .
H39A H -0.0695 0.5705 0.0989 0.078 Uiso 1 1 calc R . .
C40 C -0.0316(2) 0.61333(11) 0.13625(18) 0.089(3) Uani 1 1 d G . .
H40A H -0.0385 0.6349 0.1184 0.107 Uiso 1 1 calc R . .
C41 C -0.0031(2) 0.62005(11) 0.1739(2) 0.105(4) Uani 1 1 d G . .
H41A H 0.0095 0.6462 0.1819 0.126 Uiso 1 1 calc R . .
C42 C 0.00697(19) 0.58853(16) 0.20006(14) 0.088(3) Uani 1 1 d G . .
H42A H 0.0265 0.5931 0.2258 0.106 Uiso 1 1 calc R . .
C43 C -0.01148(17) 0.55029(13) 0.18848(11) 0.0592(18) Uani 1 1 d G . .
H43A H -0.0046 0.5287 0.2063 0.071 Uiso 1 1 calc R . .
C44 C -0.07346(15) 0.48493(12) 0.08951(8) 0.0389(13) Uani 1 1 d G . .
C45 C -0.03876(13) 0.49700(12) 0.07480(10) 0.0466(15) Uani 1 1 d G . .
H45A H -0.0134 0.5140 0.0893 0.056 Uiso 1 1 calc R . .
C46 C -0.04117(15) 0.48420(14) 0.03879(11) 0.0598(19) Uani 1 1 d G . .
H46A H -0.0175 0.4925 0.0287 0.072 Uiso 1 1 calc R . .
C47 C -0.07827(18) 0.45931(16) 0.01750(9) 0.064(2) Uani 1 1 d G . .
H47A H -0.0799 0.4506 -0.0071 0.077 Uiso 1 1 calc R . .
C48 C -0.11296(16) 0.44723(15) 0.03221(11) 0.071(2) Uani 1 1 d G . .
H48A H -0.1383 0.4302 0.0177 0.086 Uiso 1 1 calc R . .
C49 C -0.11056(14) 0.46004(14) 0.06822(11) 0.0572(18) Uani 1 1 d G . .
H49A H -0.1343 0.4518 0.0783 0.069 Uiso 1 1 calc R . .
C50 C -0.1302(2) 0.50281(18) 0.13553(15) 0.0382(13) Uani 1 1 d . . .
H50A H -0.1410 0.5290 0.1227 0.046 Uiso 1 1 calc R . .
H50B H -0.1505 0.4814 0.1194 0.046 Uiso 1 1 calc R . .
P5 P -0.13897(5) 0.50321(4) 0.18187(4) 0.0342(3) Uani 1 1 d . . .
C51 C -0.20614(11) 0.49792(11) 0.16440(11) 0.0361(12) Uani 1 1 d G . .
C52 C -0.23587(15) 0.52762(10) 0.14231(12) 0.0514(16) Uani 1 1 d G . .
H52A H -0.2226 0.5516 0.1362 0.062 Uiso 1 1 calc R . .
C53 C -0.28505(14) 0.52225(14) 0.12910(13) 0.070(2) Uani 1 1 d G . .
H53A H -0.3054 0.5425 0.1140 0.085 Uiso 1 1 calc R . .
C54 C -0.30450(11) 0.48717(16) 0.13798(15) 0.076(2) Uani 1 1 d G . .
H54A H -0.3381 0.4835 0.1290 0.091 Uiso 1 1 calc R . .
C55 C -0.27477(16) 0.45747(13) 0.16007(14) 0.065(2) Uani 1 1 d G . .
H55A H -0.2881 0.4335 0.1661 0.078 Uiso 1 1 calc R . .
C56 C -0.22559(15) 0.46285(10) 0.17329(11) 0.0482(15) Uani 1 1 d G . .
H56A H -0.2053 0.4426 0.1884 0.058 Uiso 1 1 calc R . .
C57 C -0.13172(17) 0.55458(9) 0.20025(11) 0.0399(13) Uani 1 1 d G . .
C58 C -0.13301(18) 0.55805(10) 0.23692(11) 0.0554(17) Uani 1 1 d G . .
H58A H -0.1339 0.5345 0.2511 0.066 Uiso 1 1 calc R . .
C59 C -0.1330(2) 0.59599(13) 0.25279(11) 0.066(2) Uani 1 1 d G . .
H59A H -0.1338 0.5984 0.2779 0.079 Uiso 1 1 calc R . .
C60 C -0.1316(2) 0.63045(10) 0.23200(15) 0.066(2) Uani 1 1 d G . .
H60A H -0.1316 0.6564 0.2429 0.080 Uiso 1 1 calc R . .
C61 C -0.1303(2) 0.62698(9) 0.19533(15) 0.078(3) Uani 1 1 d G . .
H61A H -0.1294 0.6505 0.1811 0.093 Uiso 1 1 calc R . .
C62 C -0.1304(2) 0.58904(12) 0.17946(11) 0.066(2) Uani 1 1 d G . .
H62A H -0.1295 0.5867 0.1544 0.079 Uiso 1 1 calc R . .
P6 P 0.19422(6) 0.22586(4) 0.17090(4) 0.0349(3) Uani 1 1 d . . .
C63 C 0.26130(12) 0.23326(13) 0.19145(12) 0.0439(14) Uani 1 1 d G . .
C64 C 0.29001(17) 0.23328(16) 0.16908(11) 0.0614(19) Uani 1 1 d G . .
H64A H 0.2762 0.2292 0.1424 0.074 Uiso 1 1 calc R . .
C65 C 0.33889(17) 0.23931(17) 0.18581(17) 0.084(3) Uani 1 1 d G . .
H65A H 0.3585 0.2393 0.1705 0.101 Uiso 1 1 calc R . .
C66 C 0.35907(12) 0.24533(17) 0.22491(18) 0.087(3) Uani 1 1 d G . .
H66A H 0.3925 0.2495 0.2363 0.104 Uiso 1 1 calc R . .
C67 C 0.33037(17) 0.24531(16) 0.24728(12) 0.079(2) Uani 1 1 d G . .
H67A H 0.3442 0.2494 0.2740 0.094 Uiso 1 1 calc R . .
C68 C 0.28148(16) 0.23927(15) 0.23055(11) 0.0560(17) Uani 1 1 d G . .
H68A H 0.2619 0.2393 0.2458 0.067 Uiso 1 1 calc R . .
C69 C 0.18892(13) 0.17308(8) 0.18384(11) 0.0354(12) Uani 1 1 d G . .
C70 C 0.22358(12) 0.14439(11) 0.18567(12) 0.0451(14) Uani 1 1 d G . .
H70A H 0.2528 0.1524 0.1829 0.054 Uiso 1 1 calc R . .
C71 C 0.21556(15) 0.10401(10) 0.19153(13) 0.0564(18) Uani 1 1 d G . .
H71A H 0.2393 0.0844 0.1928 0.068 Uiso 1 1 calc R . .
C72 C 0.17288(17) 0.09232(8) 0.19556(13) 0.0595(19) Uani 1 1 d G . .
H72A H 0.1674 0.0647 0.1996 0.071 Uiso 1 1 calc R . .
C73 C 0.13821(13) 0.12101(12) 0.19374(12) 0.0557(18) Uani 1 1 d G . .
H73A H 0.1090 0.1130 0.1965 0.067 Uiso 1 1 calc R . .
C74 C 0.14623(12) 0.16139(11) 0.18788(12) 0.0436(14) Uani 1 1 d G . .
H74A H 0.1225 0.1810 0.1866 0.052 Uiso 1 1 calc R . .
C75 C 0.1789(2) 0.22759(17) 0.12061(16) 0.0393(13) Uani 1 1 d . . .
H75A H 0.1928 0.2042 0.1111 0.047 Uiso 1 1 calc R . .
P7 P 0.11344(6) 0.23040(4) 0.09656(4) 0.0379(3) Uani 1 1 d . . .
C76 C 0.08665(15) 0.17950(9) 0.08759(12) 0.0458(15) Uani 1 1 d G . .
C77 C 0.03733(15) 0.17608(11) 0.07163(13) 0.0569(18) Uani 1 1 d G . .
H77A H 0.0180 0.1996 0.0663 0.068 Uiso 1 1 calc R . .
C78 C 0.01627(13) 0.13819(13) 0.06353(15) 0.069(2) Uani 1 1 d G . .
H78A H -0.0174 0.1358 0.0526 0.083 Uiso 1 1 calc R . .
C79 C 0.04454(18) 0.10372(10) 0.07139(15) 0.074(2) Uani 1 1 d G . .
H79A H 0.0301 0.0778 0.0659 0.089 Uiso 1 1 calc R . .
C80 C 0.09386(18) 0.10715(10) 0.08735(14) 0.073(2) Uani 1 1 d G . .
H80A H 0.1132 0.0836 0.0927 0.087 Uiso 1 1 calc R . .
C81 C 0.11492(13) 0.14504(13) 0.09545(13) 0.0575(18) Uani 1 1 d G . .
H81A H 0.1486 0.1474 0.1064 0.069 Uiso 1 1 calc R . .
C82 C 0.1057(2) 0.24559(14) 0.04793(10) 0.0539(17) Uani 1 1 d G . .
C83 C 0.1124(3) 0.21862(14) 0.02175(15) 0.084(3) Uani 1 1 d G . .
H83A H 0.1202 0.1913 0.0288 0.101 Uiso 1 1 calc R . .
C84 C 0.1075(3) 0.2317(2) -0.01473(14) 0.115(4) Uani 1 1 d G . .
H84A H 0.1121 0.2132 -0.0326 0.138 Uiso 1 1 calc R . .
C85 C 0.0960(3) 0.2717(2) -0.02502(12) 0.125(5) Uani 1 1 d G . .
H85A H 0.0927 0.2806 -0.0500 0.150 Uiso 1 1 calc R . .
C86 C 0.0894(3) 0.29864(17) 0.00116(17) 0.111(4) Uani 1 1 d G . .
H86A H 0.0815 0.3260 -0.0059 0.133 Uiso 1 1 calc R . .
C87 C 0.0942(2) 0.28560(13) 0.03764(15) 0.074(2) Uani 1 1 d G . .
H87A H 0.0897 0.3040 0.0555 0.089 Uiso 1 1 calc R . .
P8 P 0.11055(5) 0.42236(4) 0.10407(4) 0.0322(3) Uani 1 1 d . . .
C88 C 0.09437(15) 0.47488(8) 0.10958(10) 0.0350(12) Uani 1 1 d G . .
C89 C 0.09191(16) 0.50480(10) 0.08292(8) 0.0441(14) Uani 1 1 d G . .
H89A H 0.0955 0.4980 0.0594 0.053 Uiso 1 1 calc R . .
C90 C 0.08418(17) 0.54470(9) 0.09068(10) 0.0540(17) Uani 1 1 d G . .
H90A H 0.0825 0.5652 0.0725 0.065 Uiso 1 1 calc R . .
C91 C 0.07891(18) 0.55468(8) 0.12511(12) 0.0533(17) Uani 1 1 d G . .
H91A H 0.0736 0.5819 0.1304 0.064 Uiso 1 1 calc R . .
C92 C 0.08136(17) 0.52475(11) 0.15177(9) 0.0494(15) Uani 1 1 d G . .
H92A H 0.0778 0.5316 0.1753 0.059 Uiso 1 1 calc R . .
C93 C 0.08910(15) 0.48485(10) 0.14400(9) 0.0440(14) Uani 1 1 d G . .
H93A H 0.0908 0.4644 0.1622 0.053 Uiso 1 1 calc R . .
C94 C 0.08529(14) 0.41553(12) 0.05265(7) 0.0386(13) Uani 1 1 d G . .
C95 C 0.11229(12) 0.42143(14) 0.02938(10) 0.0528(17) Uani 1 1 d G . .
H95A H 0.1449 0.4288 0.0403 0.063 Uiso 1 1 calc R . .
C96 C 0.09152(16) 0.41649(16) -0.00982(10) 0.069(2) Uani 1 1 d G . .
H96A H 0.1100 0.4205 -0.0257 0.083 Uiso 1 1 calc R . .
C97 C 0.04375(17) 0.40566(15) -0.02575(7) 0.0603(19) Uani 1 1 d G . .
H97A H 0.0296 0.4023 -0.0525 0.072 Uiso 1 1 calc R . .
C98 C 0.01675(13) 0.39977(14) -0.00248(10) 0.0578(18) Uani 1 1 d G . .
H98A H -0.0159 0.3924 -0.0134 0.069 Uiso 1 1 calc R . .
C99 C 0.03752(13) 0.40470(13) 0.03672(10) 0.0472(15) Uani 1 1 d G . .
H99A H 0.0191 0.4007 0.0526 0.057 Uiso 1 1 calc R . .
C100 C 0.1760(2) 0.42097(16) 0.11733(14) 0.0358(12) Uani 1 1 d . . .
H10B H 0.1879 0.4441 0.1060 0.043 Uiso 1 1 calc R . .
P9 P 0.20490(5) 0.41902(4) 0.16787(4) 0.0336(3) Uani 1 1 d . . .
C101 C 0.26944(13) 0.40533(12) 0.17525(13) 0.0432(14) Uani 1 1 d G . .
C102 C 0.28374(17) 0.36588(12) 0.18592(15) 0.0635(19) Uani 1 1 d G . .
H10C H 0.2617 0.3470 0.1893 0.076 Uiso 1 1 calc R . .
C103 C 0.3304(2) 0.35411(14) 0.19161(18) 0.084(3) Uani 1 1 d G . .
H10D H 0.3401 0.3272 0.1989 0.100 Uiso 1 1 calc R . .
C104 C 0.36268(14) 0.38179(19) 0.18664(18) 0.088(3) Uani 1 1 d G . .
H10E H 0.3945 0.3737 0.1905 0.106 Uiso 1 1 calc R . .
C105 C 0.34838(16) 0.42123(17) 0.17597(19) 0.092(3) Uani 1 1 d G . .
H10F H 0.3705 0.4401 0.1726 0.110 Uiso 1 1 calc R . .
C106 C 0.30176(17) 0.43300(11) 0.17028(17) 0.072(2) Uani 1 1 d G . .
H10G H 0.2920 0.4600 0.1630 0.086 Uiso 1 1 calc R . .
C107 C 0.21332(15) 0.47059(8) 0.18709(9) 0.0366(12) Uani 1 1 d G . .
C108 C 0.20640(16) 0.50465(10) 0.16411(8) 0.0461(15) Uani 1 1 d G . .
H10H H 0.1968 0.5018 0.1372 0.055 Uiso 1 1 calc R . .
C109 C 0.21353(17) 0.54286(9) 0.18047(11) 0.0520(16) Uani 1 1 d G . .
H10I H 0.2088 0.5661 0.1648 0.062 Uiso 1 1 calc R . .
C110 C 0.22757(18) 0.54700(8) 0.21980(11) 0.0572(18) Uani 1 1 d G . .
H11B H 0.2324 0.5731 0.2310 0.069 Uiso 1 1 calc R . .
C111 C 0.23449(18) 0.51294(11) 0.24278(8) 0.062(2) Uani 1 1 d G . .
H11C H 0.2441 0.5158 0.2697 0.074 Uiso 1 1 calc R . .
C112 C 0.22737(17) 0.47474(9) 0.22642(9) 0.0473(15) Uani 1 1 d G . .
H11D H 0.2321 0.4515 0.2421 0.057 Uiso 1 1 calc R . .
O1 O 0.2185(2) 0.32333(13) 0.08651(15) 0.0647(15) Uani 1 1 d . A .
C113 C 0.2479(4) 0.3228(2) 0.0639(3) 0.076(2) Uani 1 1 d . . .
C114 C 0.2634(13) 0.2805(9) 0.0561(10) 0.162(11) Uiso 0.54 1 d P A 1
H11E H 0.2360 0.2662 0.0383 0.243 Uiso 0.54 1 calc PR A 1
H11F H 0.2755 0.2653 0.0801 0.243 Uiso 0.54 1 calc PR A 1
H11G H 0.2886 0.2828 0.0450 0.243 Uiso 0.54 1 calc PR A 1
C115 C 0.2964(11) 0.3391(10) 0.0868(9) 0.163(11) Uiso 0.54 1 d P A 1
H11H H 0.3115 0.3215 0.1086 0.245 Uiso 0.54 1 calc PR A 1
H11I H 0.2931 0.3663 0.0958 0.245 Uiso 0.54 1 calc PR A 1
H11J H 0.3162 0.3403 0.0707 0.245 Uiso 0.54 1 calc PR A 1
C116 C 0.2239(9) 0.3535(7) 0.0283(7) 0.119(7) Uiso 0.54 1 d P A 1
H11K H 0.1924 0.3434 0.0127 0.178 Uiso 0.54 1 calc PR A 1
H11L H 0.2444 0.3551 0.0127 0.178 Uiso 0.54 1 calc PR A 1
H11M H 0.2207 0.3804 0.0380 0.178 Uiso 0.54 1 calc PR A 1
C117 C 0.2315(8) 0.2871(6) 0.0347(6) 0.083(6) Uiso 0.46 1 d P A 2
H11N H 0.2314 0.2619 0.0484 0.125 Uiso 0.46 1 calc PR A 2
H11O H 0.2537 0.2846 0.0207 0.125 Uiso 0.46 1 calc PR A 2
H11P H 0.1993 0.2926 0.0168 0.125 Uiso 0.46 1 calc PR A 2
C118 C 0.2990(11) 0.3082(10) 0.0894(8) 0.122(9) Uiso 0.46 1 d P A 2
H11Q H 0.2970 0.2810 0.0990 0.183 Uiso 0.46 1 calc PR A 2
H11R H 0.3121 0.3268 0.1109 0.183 Uiso 0.46 1 calc PR A 2
H11S H 0.3199 0.3078 0.0742 0.183 Uiso 0.46 1 calc PR A 2
C119 C 0.2516(7) 0.3656(5) 0.0512(5) 0.114(8) Uiso 0.46 1 d P A 2
H11T H 0.2201 0.3749 0.0345 0.171 Uiso 0.46 1 calc PR A 2
H11U H 0.2739 0.3665 0.0372 0.171 Uiso 0.46 1 calc PR A 2
H11V H 0.2632 0.3833 0.0735 0.171 Uiso 0.46 1 calc PR A 2
C127 C -0.1696(7) 0.6735(5) 0.0863(5) 0.238(10) Uiso 1 1 d R . .
H12B H -0.1884 0.6966 0.0898 0.357 Uiso 1 1 d R . .
H12C H -0.1548 0.6801 0.0673 0.357 Uiso 1 1 d R . .
H12D H -0.1440 0.6669 0.1104 0.357 Uiso 1 1 d R . .
C121 C -0.2032(4) 0.6398(3) 0.0725(3) 0.153(5) Uiso 1 1 d G . .
C122 C -0.1855(3) 0.6033(4) 0.0648(3) 0.140(5) Uiso 1 1 d G . .
H122 H -0.1525 0.6006 0.0684 0.168 Uiso 1 1 calc R . .
C123 C -0.2160(5) 0.5706(3) 0.0518(3) 0.183(7) Uiso 1 1 d G . .
H123 H -0.2040 0.5457 0.0465 0.220 Uiso 1 1 calc R . .
C124 C -0.2642(4) 0.5745(4) 0.0465(3) 0.173(6) Uiso 1 1 d G . .
H124 H -0.2851 0.5522 0.0376 0.208 Uiso 1 1 calc R . .
C125 C -0.2819(3) 0.6110(4) 0.0542(3) 0.187(7) Uiso 1 1 d G . .
H125 H -0.3148 0.6137 0.0506 0.224 Uiso 1 1 calc R . .
C126 C -0.2514(5) 0.6437(3) 0.0672(3) 0.186(7) Uiso 1 1 d G . .
H126 H -0.2634 0.6686 0.0725 0.224 Uiso 1 1 calc R . .
C137 C 0.2178(10) 0.4249(9) 0.5868(8) 0.303(14) Uiso 1 1 d . . .
H13A H 0.1832 0.4240 0.5737 0.454 Uiso 1 1 calc R . .
H13B H 0.2250 0.4246 0.6144 0.454 Uiso 1 1 calc R . .
H13C H 0.2325 0.4014 0.5794 0.454 Uiso 1 1 calc R . .
C131 C 0.2359(4) 0.4599(2) 0.5766(3) 0.122(4) Uiso 1 1 d G . .
C132 C 0.2851(4) 0.4623(3) 0.5946(3) 0.168(6) Uiso 1 1 d G . .
H132 H 0.3016 0.4421 0.6122 0.201 Uiso 1 1 calc R . .
C133 C 0.3102(3) 0.4945(4) 0.5867(3) 0.194(7) Uiso 1 1 d G . .
H133 H 0.3438 0.4961 0.5989 0.233 Uiso 1 1 calc R . .
C134 C 0.2861(4) 0.5241(3) 0.5609(3) 0.184(7) Uiso 1 1 d G . .
H134 H 0.3032 0.5460 0.5555 0.220 Uiso 1 1 calc R . .
C135 C 0.2369(4) 0.5216(2) 0.5430(2) 0.136(5) Uiso 1 1 d G . .
H135 H 0.2204 0.5419 0.5254 0.163 Uiso 1 1 calc R . .
C136 C 0.2118(3) 0.4895(3) 0.5509(2) 0.108(3) Uiso 1 1 d G . .
H136 H 0.1782 0.4878 0.5386 0.130 Uiso 1 1 calc R . .
C147 C -0.0584(8) 0.3194(6) -0.0947(5) 0.199(8) Uiso 1 1 d U . .
H14B H -0.0260 0.3289 -0.0906 0.299 Uiso 0.39 1 calc PR B 1
H14C H -0.0814 0.3397 -0.1092 0.299 Uiso 0.39 1 calc PR B 1
H14D H -0.0639 0.2940 -0.1090 0.299 Uiso 0.39 1 calc PR B 1
H14E H -0.0236 0.3207 -0.0869 0.299 Uiso 0.61 1 calc PR B 2
H14F H -0.0725 0.3417 -0.1123 0.299 Uiso 0.61 1 calc PR B 2
H14G H -0.0697 0.2937 -0.1076 0.299 Uiso 0.61 1 calc PR B 2
C141 C -0.0648(11) 0.3123(9) -0.0548(7) 0.154(13) Uiso 0.39 1 d PGU C 1
C142 C -0.0492(8) 0.2973(7) -0.0179(8) 0.143(12) Uiso 0.39 1 d PGU C 1
H142 H -0.0251 0.2771 -0.0105 0.172 Uiso 0.39 1 calc PR C 1
C143 C -0.0689(7) 0.3117(6) 0.0083(5) 0.059(5) Uiso 0.39 1 d PG C 1
H143 H -0.0583 0.3014 0.0336 0.071 Uiso 0.39 1 calc PR C 1
C144 C -0.1041(7) 0.3412(5) -0.0025(5) 0.069(5) Uiso 0.39 1 d PG C 1
H144 H -0.1176 0.3511 0.0154 0.083 Uiso 0.39 1 calc PR C 1
C145 C -0.1197(6) 0.3563(5) -0.0395(6) 0.079(6) Uiso 0.39 1 d PG C 1
H145 H -0.1437 0.3764 -0.0468 0.094 Uiso 0.39 1 calc PR C 1
C146 C -0.1000(10) 0.3418(8) -0.0656(4) 0.096(9) Uiso 0.39 1 d PGU C 1
H146 H -0.1106 0.3521 -0.0909 0.115 Uiso 0.39 1 calc PR C 1
C241 C -0.0723(6) 0.3227(5) -0.0619(3) 0.086(5) Uiso 0.61 1 d PGU C 2
C242 C -0.0421(5) 0.2997(5) -0.0322(5) 0.119(6) Uiso 0.61 1 d PGU C 2
H242 H -0.0184 0.2831 -0.0364 0.143 Uiso 0.61 1 calc PR C 2
C243 C -0.0466(7) 0.3008(6) 0.0035(4) 0.179(11) Uiso 0.61 1 d PG C 2
H243 H -0.0260 0.2851 0.0238 0.214 Uiso 0.61 1 calc PR C 2
C244 C -0.0813(8) 0.3250(7) 0.0096(4) 0.107(6) Uiso 0.61 1 d PG C 2
H244 H -0.0844 0.3258 0.0341 0.129 Uiso 0.61 1 calc PR C 2
C245 C -0.1115(6) 0.3480(6) -0.0200(7) 0.167(10) Uiso 0.61 1 d PG C 2
H245 H -0.1352 0.3646 -0.0158 0.200 Uiso 0.61 1 calc PR C 2
C246 C -0.1070(5) 0.3469(4) -0.0558(5) 0.091(5) Uiso 0.61 1 d PGU C 2
H246 H -0.1276 0.3626 -0.0760 0.110 Uiso 0.61 1 calc PR C 2
C157 C 0.3468(7) 0.3434(6) 0.2990(6) 0.210(8) Uiso 1 1 d . . .
H15B H 0.3665 0.3258 0.3194 0.315 Uiso 1 1 calc R . .
H15C H 0.3472 0.3335 0.2744 0.315 Uiso 1 1 calc R . .
H15D H 0.3139 0.3433 0.2989 0.315 Uiso 1 1 calc R . .
C151 C 0.3663(4) 0.3857(2) 0.3054(3) 0.132(4) Uiso 1 1 d G . .
C152 C 0.3426(3) 0.4162(3) 0.2805(2) 0.128(4) Uiso 1 1 d G . .
H152 H 0.3175 0.4097 0.2575 0.153 Uiso 1 1 calc R . .
C153 C 0.3557(3) 0.4563(3) 0.2893(2) 0.127(4) Uiso 1 1 d G . .
H153 H 0.3395 0.4771 0.2723 0.152 Uiso 1 1 calc R . .
C154 C 0.3923(3) 0.4658(2) 0.3230(3) 0.135(4) Uiso 1 1 d G . .
H154 H 0.4013 0.4932 0.3290 0.161 Uiso 1 1 calc R . .
C155 C 0.4160(3) 0.4353(3) 0.3479(2) 0.154(5) Uiso 1 1 d G . .
H155 H 0.4411 0.4418 0.3709 0.185 Uiso 1 1 calc R . .
C156 C 0.4029(3) 0.3953(3) 0.3391(3) 0.157(6) Uiso 1 1 d G . .
H156 H 0.4191 0.3744 0.3561 0.189 Uiso 1 1 calc R . .
C167 C -0.011(2) 0.1776(15) -0.0348(16) 0.53(3) Uiso 1 1 d . . .
H16B H -0.0073 0.2062 -0.0397 0.802 Uiso 1 1 calc R . .
H16C H 0.0099 0.1612 -0.0439 0.802 Uiso 1 1 calc R . .
H16D H -0.0036 0.1734 -0.0074 0.802 Uiso 1 1 calc R . .
C161 C -0.0645(4) 0.1648(4) -0.0564(3) 0.175(6) Uiso 1 1 d G . .
C162 C -0.0827(4) 0.1265(4) -0.0549(3) 0.172(6) Uiso 1 1 d G . .
H162 H -0.0635 0.1068 -0.0381 0.207 Uiso 1 1 calc R . .
C163 C -0.1290(4) 0.1171(3) -0.0780(3) 0.134(4) Uiso 1 1 d G . .
H163 H -0.1415 0.0909 -0.0770 0.161 Uiso 1 1 calc R . .
C164 C -0.1571(3) 0.1460(4) -0.1026(3) 0.152(5) Uiso 1 1 d G . .
H164 H -0.1888 0.1395 -0.1183 0.182 Uiso 1 1 calc R . .
C165 C -0.1389(5) 0.1843(3) -0.1041(3) 0.278(13) Uiso 1 1 d G . .
H165 H -0.1582 0.2040 -0.1209 0.334 Uiso 1 1 calc R . .
C166 C -0.0926(5) 0.1937(3) -0.0810(4) 0.194(7) Uiso 1 1 d G . .
H166 H -0.0802 0.2199 -0.0820 0.232 Uiso 1 1 calc R . .
C177 C 0.5208(12) 0.5117(11) 0.5624(10) 0.181(9) Uiso 0.50 1 d PU . .
H17B H 0.5431 0.5139 0.5485 0.272 Uiso 0.50 1 calc PR . .
H17C H 0.5335 0.4927 0.5836 0.272 Uiso 0.50 1 calc PR . .
H17D H 0.5167 0.5382 0.5725 0.272 Uiso 0.50 1 calc PR . .
C171 C 0.4707(5) 0.4959(6) 0.5345(6) 0.165(7) Uiso 0.50 1 d PGU . .
C172 C 0.4306(7) 0.4883(5) 0.5442(4) 0.111(6) Uiso 0.50 1 d PGU . .
H172 H 0.4336 0.4856 0.5703 0.133 Uiso 0.50 1 calc PR . .
C173 C 0.3861(6) 0.4846(5) 0.5159(5) 0.150(10) Uiso 0.50 1 d PG . .
H173 H 0.3587 0.4794 0.5225 0.180 Uiso 0.50 1 calc PR . .
C174 C 0.3817(5) 0.4885(5) 0.4778(4) 0.090(5) Uiso 0.50 1 d PG . .
H174 H 0.3513 0.4859 0.4584 0.108 Uiso 0.50 1 calc PR . .
C175 C 0.4218(7) 0.4961(6) 0.4681(4) 0.176(13) Uiso 0.50 1 d PG . .
H175 H 0.4187 0.4987 0.4421 0.211 Uiso 0.50 1 calc PR . .
C176 C 0.4663(6) 0.4998(7) 0.4964(6) 0.174(9) Uiso 0.50 1 d PGU . .
H176 H 0.4937 0.5050 0.4898 0.208 Uiso 0.50 1 calc PR . .
C181 C 0.5000 0.3606(9) 0.2500 0.171(9) Uiso 1 2 d S . .
C182 C 0.4798(6) 0.3803(5) 0.2710(5) 0.155(5) Uiso 1 1 d . . .
H182 H 0.4644 0.3646 0.2846 0.186 Uiso 1 1 calc R . .
C183 C 0.4790(8) 0.4222(8) 0.2752(6) 0.220(9) Uiso 1 1 d . . .
H183 H 0.4665 0.4358 0.2921 0.264 Uiso 1 1 calc R . .
C184 C 0.5000 0.4418(8) 0.2500 0.174(9) Uiso 1 2 d S . .
H184 H 0.5000 0.4704 0.2500 0.209 Uiso 1 2 calc SR . .
C185 C 0.5000 0.3129(13) 0.2500 0.31(2) Uiso 1 2 d S . .
H18B H 0.4836 0.3030 0.2669 0.465 Uiso 0.50 1 calc PR . .
H18C H 0.5330 0.3030 0.2591 0.465 Uiso 0.50 1 calc PR . .
H18D H 0.4835 0.3030 0.2241 0.465 Uiso 0.50 1 calc PR . .
C197 C 0.0031(13) 0.7066(11) 0.2262(8) 0.201(11) Uiso 0.50 1 d PDU . .
H19A H -0.0271 0.6940 0.2251 0.301 Uiso 0.50 1 calc PR . .
H19B H 0.0105 0.7291 0.2443 0.301 Uiso 0.50 1 calc PR . .
H19C H 0.0287 0.6865 0.2344 0.301 Uiso 0.50 1 calc PR . .
C191 C -0.0014(9) 0.7221(7) 0.1873(7) 0.199(9) Uiso 0.50 1 d PGDU . .
C192 C 0.0396(8) 0.7327(7) 0.1800(7) 0.170(10) Uiso 0.50 1 d PGDU . .
H192 H 0.0691 0.7199 0.1934 0.204 Uiso 0.50 1 calc PR . .
C193 C 0.0375(9) 0.7621(8) 0.1529(7) 0.180(13) Uiso 0.50 1 d PG . .
H193 H 0.0655 0.7694 0.1479 0.216 Uiso 0.50 1 calc PR . .
C194 C -0.0056(12) 0.7809(7) 0.1332(7) 0.28(3) Uiso 0.50 1 d PG . .
H194 H -0.0071 0.8009 0.1147 0.335 Uiso 0.50 1 calc PR . .
C195 C -0.0466(9) 0.7702(8) 0.1405(7) 0.205(16) Uiso 0.50 1 d PG . .
H195 H -0.0761 0.7831 0.1271 0.247 Uiso 0.50 1 calc PR . .
C196 C -0.0445(8) 0.7408(9) 0.1676(7) 0.210(11) Uiso 0.50 1 d PGDU . .
H196 H -0.0725 0.7336 0.1726 0.253 Uiso 0.50 1 calc PR . .
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'
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'
P P 0.1023 0.0942 '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 S1 163.90(7) 2 . ?
S4 Cu1 Cu14 54.21(5) 2 . ?
S1 Cu1 Cu14 111.53(5) . . ?
S4 Cu1 Cu2 110.55(6) 2 2 ?
S1 Cu1 Cu2 79.69(5) . 2 ?
Cu14 Cu1 Cu2 107.87(4) . 2 ?
S4 Cu1 Cu17 80.11(5) 2 . ?
S1 Cu1 Cu17 102.35(5) . . ?
Cu14 Cu1 Cu17 114.52(3) . . ?
Cu2 Cu1 Cu17 132.78(4) 2 . ?
S4 Cu1 Cu15 85.92(5) 2 . ?
S1 Cu1 Cu15 79.41(5) . . ?
Cu14 Cu1 Cu15 58.93(3) . . ?
Cu2 Cu1 Cu15 147.99(4) 2 . ?
Cu17 Cu1 Cu15 75.60(3) . . ?
S8 Cu2 S1 162.29(7) 2 . ?
S8 Cu2 Cu9 54.97(5) 2 . ?
S1 Cu2 Cu9 108.39(6) . . ?
S8 Cu2 Cu1 116.89(5) 2 2 ?
S1 Cu2 Cu1 73.15(5) . 2 ?
Cu9 Cu2 Cu1 112.31(4) . 2 ?
S8 Cu2 Cu7 85.05(5) 2 . ?
S1 Cu2 Cu7 79.90(5) . . ?
Cu9 Cu2 Cu7 57.78(3) . . ?
Cu1 Cu2 Cu7 146.24(4) 2 . ?
S8 Cu2 Cu10 83.75(5) 2 . ?
S1 Cu2 Cu10 102.23(5) . . ?
Cu9 Cu2 Cu10 119.40(4) . . ?
Cu1 Cu2 Cu10 126.27(4) 2 . ?
Cu7 Cu2 Cu10 78.75(3) . . ?
S1 Cu3 S2 135.22(6) . . ?
S1 Cu3 S3 118.48(6) . . ?
S2 Cu3 S3 106.18(5) . . ?
S1 Cu3 Cu6 133.28(5) . . ?
S2 Cu3 Cu6 68.34(4) . . ?
S3 Cu3 Cu6 58.42(4) . . ?
S1 Cu3 Cu5 56.00(4) . . ?
S2 Cu3 Cu5 99.76(5) . . ?
S3 Cu3 Cu5 127.16(4) . . ?
Cu6 Cu3 Cu5 168.05(4) . . ?
S1 Cu3 Cu15 86.89(5) . . ?
S2 Cu3 Cu15 126.49(5) . . ?
S3 Cu3 Cu15 51.52(3) . . ?
Cu6 Cu3 Cu15 109.78(3) . . ?
Cu5 Cu3 Cu15 75.99(3) . . ?
S1 Cu3 Cu20 113.96(4) . . ?
S2 Cu3 Cu20 52.01(4) . . ?
S3 Cu3 Cu20 105.65(4) . . ?
Cu6 Cu3 Cu20 110.90(3) . . ?
Cu5 Cu3 Cu20 58.42(3) . . ?
Cu15 Cu3 Cu20 84.72(3) . . ?
S1 Cu3 Cu8 99.36(5) . . ?
S2 Cu3 Cu8 51.28(4) . . ?
S3 Cu3 Cu8 120.60(4) . . ?
Cu6 Cu3 Cu8 62.25(3) . . ?
Cu5 Cu3 Cu8 111.65(3) . . ?
Cu15 Cu3 Cu8 171.98(3) . . ?
Cu20 Cu3 Cu8 97.17(3) . . ?
S1 Cu3 Cu18 89.26(5) . . ?
S2 Cu3 Cu18 46.78(4) . . ?
S3 Cu3 Cu18 151.82(5) . . ?
Cu6 Cu3 Cu18 107.12(3) . . ?
Cu5 Cu3 Cu18 62.88(3) . . ?
Cu15 Cu3 Cu18 132.28(3) . . ?
Cu20 Cu3 Cu18 54.05(2) . . ?
Cu8 Cu3 Cu18 53.37(2) . . ?
S10 Cu4 S1 137.75(6) . . ?
S10 Cu4 S7 104.11(5) . . ?
S1 Cu4 S7 118.13(6) . . ?
S10 Cu4 Cu11 67.87(4) . . ?
S1 Cu4 Cu11 134.24(5) . . ?
S7 Cu4 Cu11 58.52(4) . . ?
S10 Cu4 Cu5 101.43(5) . . ?
S1 Cu4 Cu5 55.85(4) . . ?
S7 Cu4 Cu5 124.10(5) . . ?
Cu11 Cu4 Cu5 168.85(4) . . ?
S10 Cu4 Cu7 124.52(5) . . ?
S1 Cu4 Cu7 85.28(5) . . ?
S7 Cu4 Cu7 52.05(4) . . ?
Cu11 Cu4 Cu7 110.44(3) . . ?
Cu5 Cu4 Cu7 72.48(3) . . ?
S10 Cu4 Cu19 48.42(4) . . ?
S1 Cu4 Cu19 89.85(5) . . ?
S7 Cu4 Cu19 151.18(4) . . ?
Cu11 Cu4 Cu19 107.73(3) . . ?
Cu5 Cu4 Cu19 64.59(3) . . ?
Cu7 Cu4 Cu19 130.70(3) . . ?
S10 Cu4 Cu22 53.98(4) . . ?
S1 Cu4 Cu22 112.02(5) . . ?
S7 Cu4 Cu22 104.00(4) . . ?
Cu11 Cu4 Cu22 112.67(3) . . ?
Cu5 Cu4 Cu22 56.55(2) . . ?
Cu7 Cu4 Cu22 81.53(3) . . ?
Cu19 Cu4 Cu22 55.27(2) . . ?
S10 Cu4 Cu13 52.15(4) . . ?
S1 Cu4 Cu13 102.02(5) . . ?
S7 Cu4 Cu13 119.62(4) . . ?
Cu11 Cu4 Cu13 61.12(3) . . ?
Cu5 Cu4 Cu13 115.41(3) . . ?
Cu7 Cu4 Cu13 171.36(3) . . ?
Cu19 Cu4 Cu13 54.75(3) . . ?
Cu22 Cu4 Cu13 99.72(3) . . ?
S12 Cu5 S1 179.46(6) . . ?
S12 Cu5 Cu3 122.45(5) . . ?
S1 Cu5 Cu3 57.14(4) . . ?
S12 Cu5 Cu4 124.93(4) . . ?
S1 Cu5 Cu4 55.46(4) . . ?
Cu3 Cu5 Cu4 112.54(4) . . ?
S12 Cu5 Cu22 58.05(4) . . ?
S1 Cu5 Cu22 122.29(5) . . ?
Cu3 Cu5 Cu22 170.53(4) . . ?
Cu4 Cu5 Cu22 67.28(3) . . ?
S12 Cu5 Cu20 56.58(4) . . ?
S1 Cu5 Cu20 123.07(5) . . ?
Cu3 Cu5 Cu20 66.48(3) . . ?
Cu4 Cu5 Cu20 174.71(4) . . ?
Cu22 Cu5 Cu20 114.61(3) . . ?
S12 Cu5 Cu21 52.92(4) . . ?
S1 Cu5 Cu21 126.60(5) . . ?
Cu3 Cu5 Cu21 94.24(3) . . ?
Cu4 Cu5 Cu21 123.49(4) . . ?
Cu22 Cu5 Cu21 78.77(3) . . ?
Cu20 Cu5 Cu21 61.72(3) . . ?
S12 Cu5 Cu23 52.19(4) . . ?
S1 Cu5 Cu23 128.29(5) . . ?
Cu3 Cu5 Cu23 126.10(4) . . ?
Cu4 Cu5 Cu23 97.67(3) . . ?
Cu22 Cu5 Cu23 62.52(3) . . ?
Cu20 Cu5 Cu23 79.41(3) . . ?
Cu21 Cu5 Cu23 105.10(3) . . ?
S12 Cu5 Cu18 88.64(5) . . ?
S1 Cu5 Cu18 91.45(5) . . ?
Cu3 Cu5 Cu18 65.46(3) . . ?
Cu4 Cu5 Cu18 118.03(3) . . ?
Cu22 Cu5 Cu18 123.46(3) . . ?
Cu20 Cu5 Cu18 56.70(2) . . ?
Cu21 Cu5 Cu18 118.29(3) . . ?
Cu23 Cu5 Cu18 61.00(3) . . ?
S12 Cu5 Cu19 91.61(4) . . ?
S1 Cu5 Cu19 88.29(5) . . ?
Cu3 Cu5 Cu19 113.77(3) . . ?
Cu4 Cu5 Cu19 62.41(3) . . ?
Cu22 Cu5 Cu19 57.29(3) . . ?
Cu20 Cu5 Cu19 122.86(3) . . ?
Cu21 Cu5 Cu19 61.33(3) . . ?
Cu23 Cu5 Cu19 119.73(3) . . ?
Cu18 Cu5 Cu19 179.18(3) . . ?
P2 Cu6 S4 107.85(6) . . ?
P2 Cu6 S3 121.44(5) . . ?
S4 Cu6 S3 123.45(6) . . ?
P2 Cu6 Cu3 151.99(5) . . ?
S4 Cu6 Cu3 89.63(5) . . ?
S3 Cu6 Cu3 59.24(4) . . ?
P2 Cu6 S2 101.48(6) . . ?
S4 Cu6 S2 100.27(5) . . ?
S3 Cu6 S2 95.68(5) . . ?
Cu3 Cu6 S2 52.81(4) . . ?
P2 Cu6 Cu8 108.77(5) . . ?
S4 Cu6 Cu8 51.35(4) . . ?
S3 Cu6 Cu8 124.19(4) . . ?
Cu3 Cu6 Cu8 65.03(3) . . ?
S2 Cu6 Cu8 49.20(3) . . ?
P2 Cu6 Cu17 126.95(5) . . ?
S4 Cu6 Cu17 79.96(5) . . ?
S3 Cu6 Cu17 49.41(4) . . ?
Cu3 Cu6 Cu17 76.66(3) . . ?
S2 Cu6 Cu17 129.39(4) . . ?
Cu8 Cu6 Cu17 115.26(3) . . ?
P2 Cu6 Cu16 89.36(4) . 2 ?
S4 Cu6 Cu16 51.10(4) . 2 ?
S3 Cu6 Cu16 101.12(4) . 2 ?
Cu3 Cu6 Cu16 118.52(3) . 2 ?
S2 Cu6 Cu16 151.37(4) . 2 ?
Cu8 Cu6 Cu16 102.26(3) . 2 ?
Cu17 Cu6 Cu16 54.24(2) . 2 ?
S6 Cu7 S7 160.58(6) . . ?
S6 Cu7 Cu12 111.05(4) . 2 ?
S7 Cu7 Cu12 55.27(4) . 2 ?
S6 Cu7 Cu4 139.96(5) . . ?
S7 Cu7 Cu4 59.23(4) . . ?
Cu12 Cu7 Cu4 103.73(3) 2 . ?
S6 Cu7 Cu23 53.29(4) . . ?
S7 Cu7 Cu23 132.82(4) . . ?
Cu12 Cu7 Cu23 155.07(4) 2 . ?
Cu4 Cu7 Cu23 98.78(3) . . ?
S6 Cu7 Cu9 53.60(4) . . ?
S7 Cu7 Cu9 125.09(4) . . ?
Cu12 Cu7 Cu9 75.16(3) 2 . ?
Cu4 Cu7 Cu9 121.30(3) . . ?
Cu23 Cu7 Cu9 102.09(3) . . ?
S6 Cu7 Cu2 105.66(4) . . ?
S7 Cu7 Cu2 83.05(4) . . ?
Cu12 Cu7 Cu2 68.68(3) 2 . ?
Cu4 Cu7 Cu2 69.00(3) . . ?
Cu23 Cu7 Cu2 130.78(3) . . ?
Cu9 Cu7 Cu2 55.85(3) . . ?
S4 Cu8 S5 117.55(6) . . ?
S4 Cu8 S2 118.31(6) . . ?
S5 Cu8 S2 122.77(6) . . ?
S4 Cu8 Cu18 145.52(6) . . ?
S5 Cu8 Cu18 86.63(4) . . ?
S2 Cu8 Cu18 51.89(4) . . ?
S4 Cu8 Cu6 54.80(4) . . ?
S5 Cu8 Cu6 161.00(5) . . ?
S2 Cu8 Cu6 63.90(4) . . ?
Cu18 Cu8 Cu6 108.69(3) . . ?
S4 Cu8 Cu3 83.51(5) . . ?
S5 Cu8 Cu3 146.25(5) . . ?
S2 Cu8 Cu3 52.51(4) . . ?
Cu18 Cu8 Cu3 64.69(3) . . ?
Cu6 Cu8 Cu3 52.71(2) . . ?
S4 Cu8 Cu9 117.72(5) . . ?
S5 Cu8 Cu9 50.42(4) . . ?
S2 Cu8 Cu9 109.59(4) . . ?
Cu18 Cu8 Cu9 57.71(2) . . ?
Cu6 Cu8 Cu9 147.73(3) . . ?
Cu3 Cu8 Cu9 97.17(3) . . ?
S8 Cu9 S6 135.35(6) 2 . ?
S8 Cu9 S5 111.33(6) 2 . ?
S6 Cu9 S5 111.06(6) . . ?
S8 Cu9 Cu2 51.36(5) 2 . ?
S6 Cu9 Cu2 113.91(5) . . ?
S5 Cu9 Cu2 121.01(5) . . ?
S8 Cu9 Cu18 147.68(6) 2 . ?
S6 Cu9 Cu18 50.64(4) . . ?
S5 Cu9 Cu18 84.13(4) . . ?
Cu2 Cu9 Cu18 96.33(3) . . ?
S8 Cu9 Cu7 88.66(5) 2 . ?
S6 Cu9 Cu7 51.89(4) . . ?
S5 Cu9 Cu7 159.08(5) . . ?
Cu2 Cu9 Cu7 66.37(3) . . ?
Cu18 Cu9 Cu7 75.37(3) . . ?
S8 Cu9 Cu8 113.15(5) 2 . ?
S6 Cu9 Cu8 104.54(4) . . ?
S5 Cu9 Cu8 49.79(4) . . ?
Cu2 Cu9 Cu8 83.01(3) . . ?
Cu18 Cu9 Cu8 54.82(2) . . ?
Cu7 Cu9 Cu8 117.61(3) . . ?
S7 Cu10 S7 159.90(8) 2 . ?
S7 Cu10 Cu11 119.13(4) 2 . ?
S7 Cu10 Cu11 59.34(4) . . ?
S7 Cu10 Cu11 59.34(4) 2 2 ?
S7 Cu10 Cu11 119.13(4) . 2 ?
Cu11 Cu10 Cu11 172.37(5) . 2 ?
S7 Cu10 Cu12 54.78(4) 2 . ?
S7 Cu10 Cu12 120.02(4) . . ?
Cu11 Cu10 Cu12 64.37(2) . . ?
Cu11 Cu10 Cu12 113.79(2) 2 . ?
S7 Cu10 Cu12 120.02(4) 2 2 ?
S7 Cu10 Cu12 54.78(4) . 2 ?
Cu11 Cu10 Cu12 113.79(2) . 2 ?
Cu11 Cu10 Cu12 64.37(2) 2 2 ?
Cu12 Cu10 Cu12 154.69(5) . 2 ?
S7 Cu10 Cu2 83.35(4) 2 2 ?
S7 Cu10 Cu2 113.71(4) . 2 ?
Cu11 Cu10 Cu2 75.58(3) . 2 ?
Cu11 Cu10 Cu2 110.99(3) 2 2 ?
Cu12 Cu10 Cu2 68.01(3) . 2 ?
Cu12 Cu10 Cu2 137.21(4) 2 2 ?
S7 Cu10 Cu2 113.71(4) 2 . ?
S7 Cu10 Cu2 83.35(4) . . ?
Cu11 Cu10 Cu2 110.99(3) . . ?
Cu11 Cu10 Cu2 75.58(3) 2 . ?
Cu12 Cu10 Cu2 137.21(4) . . ?
Cu12 Cu10 Cu2 68.01(3) 2 . ?
Cu2 Cu10 Cu2 69.76(4) 2 . ?
P4 Cu11 S8 102.63(6) . . ?
P4 Cu11 S7 119.90(6) . . ?
S8 Cu11 S7 131.50(6) . . ?
P4 Cu11 Cu4 150.84(5) . . ?
S8 Cu11 Cu4 95.05(5) . . ?
S7 Cu11 Cu4 58.58(4) . . ?
P4 Cu11 Cu10 126.83(5) . . ?
S8 Cu11 Cu10 85.58(4) . . ?
S7 Cu11 Cu10 51.23(3) . . ?
Cu4 Cu11 Cu10 77.04(3) . . ?
P4 Cu11 S10 102.61(5) . . ?
S8 Cu11 S10 100.63(5) . . ?
S7 Cu11 S10 92.25(5) . . ?
Cu4 Cu11 S10 50.80(3) . . ?
Cu10 Cu11 S10 127.71(4) . . ?
P4 Cu11 Cu13 109.17(5) . . ?
S8 Cu11 Cu13 50.20(4) . . ?
S7 Cu11 Cu13 124.13(4) . . ?
Cu4 Cu11 Cu13 65.57(3) . . ?
Cu10 Cu11 Cu13 115.42(3) . . ?
S10 Cu11 Cu13 50.44(4) . . ?
P4 Cu11 Cu12 86.85(4) . . ?
S8 Cu11 Cu12 50.60(4) . . ?
S7 Cu11 Cu12 106.63(4) . . ?
Cu4 Cu11 Cu12 122.15(3) . . ?
Cu10 Cu11 Cu12 58.22(2) . . ?
S10 Cu11 Cu12 151.22(4) . . ?
Cu13 Cu11 Cu12 100.80(3) . . ?
P5 Cu12 S8 107.15(6) . . ?
P5 Cu12 S7 131.98(6) . 2 ?
S8 Cu12 S7 120.71(6) . 2 ?
P5 Cu12 Cu7 127.25(5) . 2 ?
S8 Cu12 Cu7 90.29(5) . 2 ?
S7 Cu12 Cu7 53.59(4) 2 2 ?
P5 Cu12 Cu10 139.05(5) . . ?
S8 Cu12 Cu10 88.02(5) . . ?
S7 Cu12 Cu10 52.15(4) 2 . ?
Cu7 Cu12 Cu10 89.31(3) 2 . ?
P5 Cu12 Cu11 99.97(4) . . ?
S8 Cu12 Cu11 55.37(4) . . ?
S7 Cu12 Cu11 109.55(5) 2 . ?
Cu7 Cu12 Cu11 129.40(3) 2 . ?
Cu10 Cu12 Cu11 57.42(2) . . ?
S8 Cu13 S9 113.70(6) . 2 ?
S8 Cu13 S10 119.47(6) . . ?
S9 Cu13 S10 124.36(6) 2 . ?
S8 Cu13 Cu19 150.31(6) . . ?
S9 Cu13 Cu19 88.38(5) 2 . ?
S10 Cu13 Cu19 50.95(4) . . ?
S8 Cu13 Cu11 56.76(4) . . ?
S9 Cu13 Cu11 161.22(5) 2 . ?
S10 Cu13 Cu11 62.72(4) . . ?
Cu19 Cu13 Cu11 106.90(3) . . ?
S8 Cu13 Cu4 90.62(5) . . ?
S9 Cu13 Cu4 145.39(5) 2 . ?
S10 Cu13 Cu4 49.60(4) . . ?
Cu19 Cu13 Cu4 61.58(3) . . ?
Cu11 Cu13 Cu4 53.31(2) . . ?
S8 Cu13 Cu14 120.53(5) . . ?
S9 Cu13 Cu14 51.00(4) 2 . ?
S10 Cu13 Cu14 108.76(4) . . ?
Cu19 Cu13 Cu14 57.83(2) . . ?
Cu11 Cu13 Cu14 147.03(3) . . ?
Cu4 Cu13 Cu14 95.93(3) . . ?
S4 Cu14 S11 135.81(6) 2 . ?
S4 Cu14 S9 110.18(6) 2 2 ?
S11 Cu14 S9 112.04(5) . 2 ?
S4 Cu14 Cu1 53.11(5) 2 . ?
S11 Cu14 Cu1 111.59(5) . . ?
S9 Cu14 Cu1 121.06(5) 2 . ?
S4 Cu14 Cu19 145.84(6) 2 . ?
S11 Cu14 Cu19 50.08(4) . . ?
S9 Cu14 Cu19 86.39(5) 2 . ?
Cu1 Cu14 Cu19 92.72(3) . . ?
S4 Cu14 Cu15 90.76(5) 2 . ?
S11 Cu14 Cu15 49.40(4) . . ?
S9 Cu14 Cu15 158.44(5) 2 . ?
Cu1 Cu14 Cu15 67.30(3) . . ?
Cu19 Cu14 Cu15 72.95(3) . . ?
S4 Cu14 Cu13 111.87(5) 2 . ?
S11 Cu14 Cu13 104.78(4) . . ?
S9 Cu14 Cu13 50.18(4) 2 . ?
Cu1 Cu14 Cu13 81.71(3) . . ?
Cu19 Cu14 Cu13 55.85(2) . . ?
Cu15 Cu14 Cu13 118.03(3) . . ?
S11 Cu15 S3 160.18(6) . . ?
S11 Cu15 Cu3 139.33(5) . . ?
S3 Cu15 Cu3 60.32(4) . . ?
S11 Cu15 Cu16 108.12(5) . . ?
S3 Cu15 Cu16 57.57(4) . . ?
Cu3 Cu15 Cu16 106.78(3) . . ?
S11 Cu15 Cu21 55.66(4) . . ?
S3 Cu15 Cu21 131.80(5) . . ?
Cu3 Cu15 Cu21 95.66(3) . . ?
Cu16 Cu15 Cu21 155.81(3) . . ?
S11 Cu15 Cu14 53.67(4) . . ?
S3 Cu15 Cu14 123.95(5) . . ?
Cu3 Cu15 Cu14 121.81(3) . . ?
Cu16 Cu15 Cu14 71.68(3) . . ?
Cu21 Cu15 Cu14 104.25(3) . . ?
S11 Cu15 Cu1 102.95(5) . . ?
S3 Cu15 Cu1 85.32(4) . . ?
Cu3 Cu15 Cu1 70.94(3) . . ?
Cu16 Cu15 Cu1 69.29(3) . . ?
Cu21 Cu15 Cu1 128.44(3) . . ?
Cu14 Cu15 Cu1 53.77(3) . . ?
P3 Cu16 S4 109.25(7) 2 2 ?
P3 Cu16 S3 130.36(6) 2 . ?
S4 Cu16 S3 120.31(6) 2 . ?
P3 Cu16 Cu17 139.06(5) 2 . ?
S4 Cu16 Cu17 85.95(5) 2 . ?
S3 Cu16 Cu17 52.78(3) . . ?
P3 Cu16 Cu15 127.66(5) 2 . ?
S4 Cu16 Cu15 92.25(5) 2 . ?
S3 Cu16 Cu15 51.46(4) . . ?
Cu17 Cu16 Cu15 87.74(3) . . ?
P3 Cu16 Cu6 96.73(5) 2 2 ?
S4 Cu16 Cu6 53.12(4) 2 2 ?
S3 Cu16 Cu6 114.33(4) . 2 ?
Cu17 Cu16 Cu6 61.63(2) . 2 ?
Cu15 Cu16 Cu6 132.54(3) . 2 ?
S3 Cu17 S3 159.12(8) 2 . ?
S3 Cu17 Cu16 116.57(4) 2 . ?
S3 Cu17 Cu16 58.31(4) . . ?
S3 Cu17 Cu16 58.31(4) 2 2 ?
S3 Cu17 Cu16 116.57(4) . 2 ?
Cu16 Cu17 Cu16 155.14(5) . 2 ?
S3 Cu17 Cu6 55.84(4) 2 2 ?
S3 Cu17 Cu6 122.35(4) . 2 ?
Cu16 Cu17 Cu6 64.13(2) . 2 ?
Cu16 Cu17 Cu6 113.88(2) 2 2 ?
S3 Cu17 Cu6 122.35(4) 2 . ?
S3 Cu17 Cu6 55.84(4) . . ?
Cu16 Cu17 Cu6 113.88(2) . . ?
Cu16 Cu17 Cu6 64.13(2) 2 . ?
Cu6 Cu17 Cu6 171.60(5) 2 . ?
S3 Cu17 Cu1 86.36(4) 2 2 ?
S3 Cu17 Cu1 111.84(4) . 2 ?
Cu16 Cu17 Cu1 133.89(4) . 2 ?
Cu16 Cu17 Cu1 70.93(3) 2 2 ?
Cu6 Cu17 Cu1 109.40(3) 2 2 ?
Cu6 Cu17 Cu1 78.03(3) . 2 ?
S3 Cu17 Cu1 111.84(4) 2 . ?
S3 Cu17 Cu1 86.36(4) . . ?
Cu16 Cu17 Cu1 70.93(3) . . ?
Cu16 Cu17 Cu1 133.89(4) 2 . ?
Cu6 Cu17 Cu1 78.03(3) 2 . ?
Cu6 Cu17 Cu1 109.40(3) . . ?
Cu1 Cu17 Cu1 63.29(4) 2 . ?
S6 Cu18 S2 170.73(7) . . ?
S6 Cu18 Cu8 120.84(4) . . ?
S2 Cu18 Cu8 56.81(4) . . ?
S6 Cu18 Cu20 128.43(4) . . ?
S2 Cu18 Cu20 56.73(4) . . ?
Cu8 Cu18 Cu20 109.59(3) . . ?
S6 Cu18 Cu9 54.62(4) . . ?
S2 Cu18 Cu9 124.25(5) . . ?
Cu8 Cu18 Cu9 67.46(3) . . ?
Cu20 Cu18 Cu9 158.13(4) . . ?
S6 Cu18 Cu5 94.75(4) . . ?
S2 Cu18 Cu5 94.43(4) . . ?
Cu8 Cu18 Cu5 109.22(3) . . ?
Cu20 Cu18 Cu5 56.96(2) . . ?
Cu9 Cu18 Cu5 102.57(3) . . ?
S6 Cu18 Cu23 50.37(4) . . ?
S2 Cu18 Cu23 135.10(4) . . ?
Cu8 Cu18 Cu23 160.05(4) . . ?
Cu20 Cu18 Cu23 78.45(3) . . ?
Cu9 Cu18 Cu23 98.08(3) . . ?
Cu5 Cu18 Cu23 58.96(2) . . ?
S6 Cu18 Cu3 136.38(5) . . ?
S2 Cu18 Cu3 52.01(4) . . ?
Cu8 Cu18 Cu3 61.94(3) . . ?
Cu20 Cu18 Cu3 60.90(3) . . ?
Cu9 Cu18 Cu3 101.33(3) . . ?
Cu5 Cu18 Cu3 51.66(2) . . ?
Cu23 Cu18 Cu3 110.35(3) . . ?
S11 Cu19 S10 169.87(6) . . ?
S11 Cu19 Cu22 126.93(5) . . ?
S10 Cu19 Cu22 58.29(4) . . ?
S11 Cu19 Cu13 119.98(5) . . ?
S10 Cu19 Cu13 57.23(4) . . ?
Cu22 Cu19 Cu13 112.55(3) . . ?
S11 Cu19 Cu14 55.20(4) . . ?
S10 Cu19 Cu14 123.51(5) . . ?
Cu22 Cu19 Cu14 160.40(3) . . ?
Cu13 Cu19 Cu14 66.31(3) . . ?
S11 Cu19 Cu4 137.89(5) . . ?
S10 Cu19 Cu4 51.36(4) . . ?
Cu22 Cu19 Cu4 62.41(3) . . ?
Cu13 Cu19 Cu4 63.67(3) . . ?
Cu14 Cu19 Cu4 102.42(3) . . ?
S11 Cu19 Cu5 95.89(4) . . ?
S10 Cu19 Cu5 94.02(4) . . ?
Cu22 Cu19 Cu5 55.17(2) . . ?
Cu13 Cu19 Cu5 112.94(3) . . ?
Cu14 Cu19 Cu5 106.28(3) . . ?
Cu4 Cu19 Cu5 53.00(2) . . ?
S11 Cu19 Cu21 51.60(4) . . ?
S10 Cu19 Cu21 134.13(5) . . ?
Cu22 Cu19 Cu21 75.90(3) . . ?
Cu13 Cu19 Cu21 162.12(3) . . ?
Cu14 Cu19 Cu21 100.25(3) . . ?
Cu4 Cu19 Cu21 110.62(3) . . ?
Cu5 Cu19 Cu21 57.81(2) . . ?
P6 Cu20 S2 108.23(5) . . ?
P6 Cu20 S12 105.42(5) . . ?
S2 Cu20 S12 143.15(5) . . ?
P6 Cu20 Cu18 137.84(5) . . ?
S2 Cu20 Cu18 51.62(4) . . ?
S12 Cu20 Cu18 92.81(4) . . ?
P6 Cu20 Cu5 152.60(5) . . ?
S2 Cu20 Cu5 97.84(4) . . ?
S12 Cu20 Cu5 52.81(4) . . ?
Cu18 Cu20 Cu5 66.34(3) . . ?
P6 Cu20 Cu21 91.57(5) . . ?
S2 Cu20 Cu21 139.28(5) . . ?
S12 Cu20 Cu21 52.52(4) . . ?
Cu18 Cu20 Cu21 128.59(3) . . ?
Cu5 Cu20 Cu21 62.41(3) . . ?
P6 Cu20 Cu3 138.13(5) . . ?
S2 Cu20 Cu3 53.05(4) . . ?
S12 Cu20 Cu3 107.47(4) . . ?
Cu18 Cu20 Cu3 65.05(3) . . ?
Cu5 Cu20 Cu3 55.11(2) . . ?
Cu21 Cu20 Cu3 88.39(3) . . ?
P7 Cu21 S12 107.03(6) . . ?
P7 Cu21 S11 114.59(6) . . ?
S12 Cu21 S11 136.11(5) . . ?
P7 Cu21 Cu15 118.27(5) . . ?
S12 Cu21 Cu15 118.56(4) . . ?
S11 Cu21 Cu15 50.88(4) . . ?
P7 Cu21 Cu20 93.07(5) . . ?
S12 Cu21 Cu20 53.19(4) . . ?
S11 Cu21 Cu20 133.86(4) . . ?
Cu15 Cu21 Cu20 83.95(3) . . ?
P7 Cu21 Cu5 147.99(5) . . ?
S12 Cu21 Cu5 50.19(4) . . ?
S11 Cu21 Cu5 94.80(4) . . ?
Cu15 Cu21 Cu5 70.20(3) . . ?
Cu20 Cu21 Cu5 55.87(2) . . ?
P7 Cu21 Cu19 150.16(5) . . ?
S12 Cu21 Cu19 89.57(4) . . ?
S11 Cu21 Cu19 46.86(4) . . ?
Cu15 Cu21 Cu19 71.20(3) . . ?
Cu20 Cu21 Cu19 116.57(3) . . ?
Cu5 Cu21 Cu19 60.87(3) . . ?
P8 Cu22 S12 104.74(6) . . ?
P8 Cu22 S10 108.33(5) . . ?
S12 Cu22 S10 144.66(5) . . ?
P8 Cu22 Cu5 151.83(5) . . ?
S12 Cu22 Cu5 53.27(4) . . ?
S10 Cu22 Cu5 97.88(4) . . ?
P8 Cu22 Cu19 138.30(5) . . ?
S12 Cu22 Cu19 95.59(4) . . ?
S10 Cu22 Cu19 50.68(4) . . ?
Cu5 Cu22 Cu19 67.54(3) . . ?
P8 Cu22 Cu23 89.60(4) . . ?
S12 Cu22 Cu23 51.70(4) . . ?
S10 Cu22 Cu23 139.18(4) . . ?
Cu5 Cu22 Cu23 63.26(3) . . ?
Cu19 Cu22 Cu23 130.70(3) . . ?
P8 Cu22 Cu4 137.61(5) . . ?
S12 Cu22 Cu4 109.14(4) . . ?
S10 Cu22 Cu4 50.18(4) . . ?
Cu5 Cu22 Cu4 56.16(2) . . ?
Cu19 Cu22 Cu4 62.33(3) . . ?
Cu23 Cu22 Cu4 91.83(3) . . ?
S6 Cu23 P9 115.88(6) . . ?
S6 Cu23 S12 133.71(5) . . ?
P9 Cu23 S12 107.94(5) . . ?
S6 Cu23 Cu7 52.34(4) . . ?
P9 Cu23 Cu7 119.82(5) . . ?
S12 Cu23 Cu7 115.93(5) . . ?
S6 Cu23 Cu22 132.36(5) . . ?
P9 Cu23 Cu22 94.68(5) . . ?
S12 Cu23 Cu22 53.49(4) . . ?
Cu7 Cu23 Cu22 81.26(3) . . ?
S6 Cu23 Cu5 93.53(4) . . ?
P9 Cu23 Cu5 147.99(5) . . ?
S12 Cu23 Cu5 49.85(4) . . ?
Cu7 Cu23 Cu5 67.66(3) . . ?
Cu22 Cu23 Cu5 54.22(2) . . ?
S6 Cu23 Cu18 47.54(4) . . ?
P9 Cu23 Cu18 150.61(5) . . ?
S12 Cu23 Cu18 86.57(4) . . ?
Cu7 Cu23 Cu18 72.37(3) . . ?
Cu22 Cu23 Cu18 114.21(3) . . ?
Cu5 Cu23 Cu18 60.04(3) . . ?
O1 Cu24 C75 172.6(2) . . ?
O1 Cu24 Cu25 35.33(14) . . ?
C75 Cu24 Cu25 150.93(17) . . ?
O1 Cu25 C100 173.4(2) . . ?
O1 Cu25 Cu24 34.75(13) . . ?
C100 Cu25 Cu24 150.52(15) . . ?
Cu2 S1 Cu1 119.34(7) . . ?
Cu2 S1 Cu4 91.30(6) . . ?
Cu1 S1 Cu4 107.99(7) . . ?
Cu2 S1 Cu5 119.81(8) . . ?
Cu1 S1 Cu5 120.81(7) . . ?
Cu4 S1 Cu5 68.69(5) . . ?
Cu2 S1 Cu3 112.96(7) . . ?
Cu1 S1 Cu3 92.37(6) . . ?
Cu4 S1 Cu3 135.47(7) . . ?
Cu5 S1 Cu3 66.87(5) . . ?
Cu18 S2 Cu8 71.30(5) . . ?
Cu18 S2 Cu20 71.64(4) . . ?
Cu8 S2 Cu20 135.71(6) . . ?
Cu18 S2 Cu3 81.21(5) . . ?
Cu8 S2 Cu3 76.21(5) . . ?
Cu20 S2 Cu3 74.95(5) . . ?
Cu18 S2 Cu6 127.18(6) . . ?
Cu8 S2 Cu6 66.90(4) . . ?
Cu20 S2 Cu6 121.64(6) . . ?
Cu3 S2 Cu6 58.85(4) . . ?
Cu15 S3 Cu17 111.14(6) . . ?
Cu15 S3 Cu16 70.97(4) . . ?
Cu17 S3 Cu16 68.92(4) . . ?
Cu15 S3 Cu6 130.28(6) . . ?
Cu17 S3 Cu6 74.75(4) . . ?
Cu16 S3 Cu6 143.16(6) . . ?
Cu15 S3 Cu3 68.17(4) . . ?
Cu17 S3 Cu3 90.67(5) . . ?
Cu16 S3 Cu3 122.82(6) . . ?
Cu6 S3 Cu3 62.35(4) . . ?
Cu1 S4 Cu14 72.68(6) 2 2 ?
Cu1 S4 Cu8 101.84(7) 2 . ?
Cu14 S4 Cu8 121.42(7) 2 . ?
Cu1 S4 Cu16 91.31(7) 2 2 ?
Cu14 S4 Cu16 89.10(6) 2 2 ?
Cu8 S4 Cu16 149.09(7) . 2 ?
Cu1 S4 Cu6 104.83(7) 2 . ?
Cu14 S4 Cu6 164.70(8) 2 . ?
Cu8 S4 Cu6 73.86(5) . . ?
Cu16 S4 Cu6 75.78(5) 2 . ?
Cu18 S6 Cu7 98.15(6) . . ?
Cu18 S6 Cu23 82.08(5) . . ?
Cu7 S6 Cu23 74.38(5) . . ?
Cu18 S6 Cu9 74.75(5) . . ?
Cu7 S6 Cu9 74.51(5) . . ?
Cu23 S6 Cu9 137.69(7) . . ?
Cu10 S7 Cu7 114.04(6) . . ?
Cu10 S7 Cu12 73.07(4) . 2 ?
Cu7 S7 Cu12 71.14(4) . 2 ?
Cu10 S7 Cu11 69.44(4) . . ?
Cu7 S7 Cu11 131.42(6) . . ?
Cu12 S7 Cu11 141.89(6) 2 . ?
Cu10 S7 Cu4 88.16(5) . . ?
Cu7 S7 Cu4 68.73(4) . . ?
Cu12 S7 Cu4 122.89(6) 2 . ?
Cu11 S7 Cu4 62.89(4) . . ?
Cu2 S8 Cu13 93.82(7) 2 . ?
Cu2 S8 Cu9 73.66(5) 2 2 ?
Cu13 S8 Cu9 120.87(7) . 2 ?
Cu2 S8 Cu12 90.37(6) 2 . ?
Cu13 S8 Cu12 147.07(8) . . ?
Cu9 S8 Cu12 91.64(6) 2 . ?
Cu2 S8 Cu11 96.86(7) 2 . ?
Cu13 S8 Cu11 73.04(5) . . ?
Cu9 S8 Cu11 162.99(7) 2 . ?
Cu12 S8 Cu11 74.04(5) . . ?
Cu19 S10 Cu4 80.22(5) . . ?
Cu19 S10 Cu13 71.82(5) . . ?
Cu4 S10 Cu13 78.26(5) . . ?
Cu19 S10 Cu22 71.03(5) . . ?
Cu4 S10 Cu22 75.84(5) . . ?
Cu13 S10 Cu22 137.52(6) . . ?
Cu19 S10 Cu11 127.62(6) . . ?
Cu4 S10 Cu11 61.33(4) . . ?
Cu13 S10 Cu11 66.84(4) . . ?
Cu22 S10 Cu11 124.88(6) . . ?
Cu19 S11 Cu15 98.11(6) . . ?
Cu19 S11 Cu14 74.72(5) . . ?
Cu15 S11 Cu14 76.93(5) . . ?
Cu19 S11 Cu21 81.54(5) . . ?
Cu15 S11 Cu21 73.47(5) . . ?
Cu14 S11 Cu21 138.65(6) . . ?
Cu5 S12 Cu23 77.96(5) . . ?
Cu5 S12 Cu21 76.89(5) . . ?
Cu23 S12 Cu21 154.82(7) . . ?
Cu5 S12 Cu20 70.61(4) . . ?
Cu23 S12 Cu20 98.40(5) . . ?
Cu21 S12 Cu20 74.29(4) . . ?
Cu5 S12 Cu22 68.68(4) . . ?
Cu23 S12 Cu22 74.81(5) . . ?
Cu21 S12 Cu22 94.83(6) . . ?
Cu20 S12 Cu22 139.25(6) . . ?
P1 S5 Cu8 111.34(8) . . ?
P1 S5 Cu9 115.42(8) . . ?
Cu8 S5 Cu9 79.78(5) . . ?
P1 S9 Cu13 113.22(7) . 2 ?
P1 S9 Cu14 118.20(7) . 2 ?
Cu13 S9 Cu14 78.83(5) 2 2 ?
C7 P1 C1 105.7(2) . . ?
C7 P1 S5 103.97(15) . . ?
C1 P1 S5 107.61(14) . . ?
C7 P1 S9 109.22(14) . . ?
C1 P1 S9 104.61(16) . . ?
S5 P1 S9 124.42(9) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 121.8(2) . . ?
C6 C1 P1 117.9(2) . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P1 119.3(2) . . ?
C12 C7 P1 120.5(2) . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C19 P2 C25 101.8(2) . . ?
C19 P2 C13 105.78(19) . . ?
C25 P2 C13 102.9(2) . . ?
C19 P2 Cu6 117.50(14) . . ?
C25 P2 Cu6 113.57(19) . . ?
C13 P2 Cu6 113.63(15) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 P2 120.9(2) . . ?
C18 C13 P2 118.9(2) . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C13 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 P2 117.4(2) . . ?
C24 C19 P2 122.4(2) . . ?
C19 C20 C21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C19 120.0 . . ?
P2 C25 P3 115.4(3) . . ?
C26 P3 C32 101.31(19) . . ?
C26 P3 C25 98.8(2) . . ?
C32 P3 C25 110.4(2) . . ?
C26 P3 Cu16 118.53(13) . 2 ?
C32 P3 Cu16 117.73(15) . 2 ?
C25 P3 Cu16 108.36(18) . 2 ?
C27 C26 C31 120.0 . . ?
C27 C26 P3 117.7(2) . . ?
C31 C26 P3 122.3(2) . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C33 C32 C37 120.0 . . ?
C33 C32 P3 115.7(2) . . ?
C37 C32 P3 124.3(2) . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C44 P4 C38 107.08(19) . . ?
C44 P4 C50 101.8(2) . . ?
C38 P4 C50 102.7(2) . . ?
C44 P4 Cu11 109.57(15) . . ?
C38 P4 Cu11 119.18(15) . . ?
C50 P4 Cu11 114.92(18) . . ?
C39 C38 C43 120.0 . . ?
C39 C38 P4 122.4(3) . . ?
C43 C38 P4 117.4(3) . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C40 C41 C42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C38 120.0 . . ?
C45 C44 C49 120.0 . . ?
C45 C44 P4 121.1(2) . . ?
C49 C44 P4 118.1(2) . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C49 120.0 . . ?
C48 C49 C44 120.0 . . ?
P5 C50 P4 114.3(3) . . ?
C57 P5 C50 109.0(2) . . ?
C57 P5 C51 101.0(2) . . ?
C50 P5 C51 98.9(2) . . ?
C57 P5 Cu12 120.14(15) . . ?
C50 P5 Cu12 106.14(18) . . ?
C51 P5 Cu12 119.52(13) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P5 121.5(2) . . ?
C56 C51 P5 118.4(2) . . ?
C53 C52 C51 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 P5 114.2(2) . . ?
C62 C57 P5 125.4(2) . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C75 P6 C69 107.2(2) . . ?
C75 P6 C63 105.9(2) . . ?
C69 P6 C63 101.04(19) . . ?
C75 P6 Cu20 115.20(19) . . ?
C69 P6 Cu20 113.52(13) . . ?
C63 P6 Cu20 112.75(15) . . ?
C64 C63 C68 120.0 . . ?
C64 C63 P6 122.8(3) . . ?
C68 C63 P6 117.2(3) . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C67 C66 C65 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C63 120.0 . . ?
C70 C69 C74 120.0 . . ?
C70 C69 P6 122.3(2) . . ?
C74 C69 P6 117.4(2) . . ?
C69 C70 C71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C73 C74 C69 120.0 . . ?
P6 C75 P7 111.0(3) . . ?
P6 C75 Cu24 109.7(3) . . ?
P7 C75 Cu24 101.4(3) . . ?
C82 P7 C76 100.0(2) . . ?
C82 P7 C75 104.3(3) . . ?
C76 P7 C75 111.2(2) . . ?
C82 P7 Cu21 111.87(16) . . ?
C76 P7 Cu21 115.76(15) . . ?
C75 P7 Cu21 112.49(18) . . ?
C77 C76 C81 120.0 . . ?
C77 C76 P7 118.8(2) . . ?
C81 C76 P7 121.2(2) . . ?
C76 C77 C78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C78 C79 C80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C80 C81 C76 120.0 . . ?
C83 C82 C87 120.0 . . ?
C83 C82 P7 121.7(3) . . ?
C87 C82 P7 118.3(3) . . ?
C82 C83 C84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C84 C85 C86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C86 C87 C82 120.0 . . ?
C94 P8 C88 101.96(18) . . ?
C94 P8 C100 107.1(2) . . ?
C88 P8 C100 106.8(2) . . ?
C94 P8 Cu22 111.89(14) . . ?
C88 P8 Cu22 112.24(13) . . ?
C100 P8 Cu22 115.77(17) . . ?
C89 C88 C93 120.0 . . ?
C89 C88 P8 123.10(19) . . ?
C93 C88 P8 116.60(19) . . ?
C88 C89 C90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C92 C91 C90 120.0 . . ?
C91 C92 C93 120.0 . . ?
C92 C93 C88 120.0 . . ?
C95 C94 C99 120.0 . . ?
C95 C94 P8 121.7(2) . . ?
C99 C94 P8 118.3(2) . . ?
C96 C95 C94 120.0 . . ?
C97 C96 C95 120.0 . . ?
C96 C97 C98 120.0 . . ?
C97 C98 C99 120.0 . . ?
C98 C99 C94 120.0 . . ?
P9 C100 P8 111.3(3) . . ?
P9 C100 Cu25 102.0(3) . . ?
P8 C100 Cu25 108.9(3) . . ?
C100 P9 C107 109.3(2) . . ?
C100 P9 C101 104.8(2) . . ?
C107 P9 C101 99.8(2) . . ?
C100 P9 Cu23 112.08(18) . . ?
C107 P9 Cu23 115.56(13) . . ?
C101 P9 Cu23 114.14(14) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 P9 117.4(3) . . ?
C106 C101 P9 122.6(3) . . ?
C103 C102 C101 120.0 . . ?
C102 C103 C104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C104 C105 C106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C108 C107 C112 120.0 . . ?
C108 C107 P9 122.8(2) . . ?
C112 C107 P9 117.2(2) . . ?
C107 C108 C109 120.0 . . ?
C110 C109 C108 120.0 . . ?
C111 C110 C109 120.0 . . ?
C110 C111 C112 120.0 . . ?
C111 C112 C107 120.0 . . ?
C113 O1 Cu24 125.0(4) . . ?
C113 O1 Cu25 125.1(4) . . ?
Cu24 O1 Cu25 109.9(2) . . ?
O1 C113 C115 109.4(14) . . ?
O1 C113 C119 107.8(9) . . ?
C115 C113 C119 71.3(15) . . ?
O1 C113 C114 114.6(13) . . ?
C115 C113 C114 98.1(19) . . ?
C119 C113 C114 137.3(15) . . ?
O1 C113 C117 108.6(10) . . ?
C115 C113 C117 132.2(16) . . ?
C119 C113 C117 121.7(12) . . ?
C114 C113 C117 38.9(13) . . ?
O1 C113 C118 108.5(12) . . ?
C115 C113 C118 39.0(15) . . ?
C119 C113 C118 108.5(15) . . ?
C114 C113 C118 62.7(15) . . ?
C117 C113 C118 101.2(14) . . ?
O1 C113 C116 107.1(10) . . ?
C115 C113 C116 107.6(16) . . ?
C119 C113 C116 38.5(10) . . ?
C114 C113 C116 119.2(16) . . ?
C117 C113 C116 87.5(13) . . ?
C118 C113 C116 138.2(15) . . ?
C122 C121 C126 120.0 . . ?
C122 C121 C127 118.2(12) . . ?
C126 C121 C127 121.8(11) . . ?
C121 C122 C123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C125 C124 C123 120.0 . . ?
C126 C125 C124 120.0 . . ?
C125 C126 C121 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 C137 111.4(14) . . ?
C136 C131 C137 128.5(14) . . ?
C133 C132 C131 120.0 . . ?
C132 C133 C134 120.0 . . ?
C133 C134 C135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C135 C136 C131 120.0 . . ?
C241 C147 C141 15.9(10) . . ?
C142 C141 C146 120.0 . . ?
C142 C141 C147 152(2) . . ?
C146 C141 C147 87(2) . . ?
C143 C142 C141 120.0 . . ?
C144 C143 C142 120.0 . . ?
C143 C144 C145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C145 C146 C141 120.0 . . ?
C242 C241 C246 120.0 . . ?
C242 C241 C147 110.1(16) . . ?
C246 C241 C147 129.7(16) . . ?
C241 C242 C243 120.0 . . ?
C242 C243 C244 120.0 . . ?
C245 C244 C243 120.0 . . ?
C246 C245 C244 120.0 . . ?
C245 C246 C241 120.0 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 C157 119.4(11) . . ?
C156 C151 C157 119.8(11) . . ?
C151 C152 C153 120.0 . . ?
C154 C153 C152 120.0 . . ?
C155 C154 C153 120.0 . . ?
C154 C155 C156 120.0 . . ?
C155 C156 C151 120.0 . . ?
C162 C161 C166 120.0 . . ?
C162 C161 C167 124(2) . . ?
C166 C161 C167 115(2) . . ?
C161 C162 C163 120.0 . . ?
C164 C163 C162 120.0 . . ?
C163 C164 C165 120.0 . . ?
C166 C165 C164 120.0 . . ?
C165 C166 C161 120.0 . . ?
C172 C171 C176 120.0 . . ?
C172 C171 C177 126.0(19) . . ?
C176 C171 C177 112.2(19) . . ?
C171 C172 C173 120.0 . . ?
C172 C173 C174 120.0 . . ?
C175 C174 C173 120.0 . . ?
C176 C175 C174 120.0 . . ?
C175 C176 C171 120.0 . . ?
C175 C176 C176 141(2) . 5_666 ?
C171 C176 C176 98(2) . 5_666 ?
C182 C181 C182 121(3) . 2_655 ?
C182 C181 C185 119.7(15) . . ?
C182 C181 C185 119.7(15) 2_655 . ?
C181 C182 C183 126(2) . . ?
C182 C183 C184 110(2) . . ?
C183 C184 C183 127(3) . 2_655 ?
C192 C191 C196 120.0 . . ?
C192 C191 C197 119.2(15) . . ?
C196 C191 C197 114.9(15) . . ?
C191 C192 C193 120.0 . . ?
C194 C193 C192 120.0 . . ?
C193 C194 C195 120.0 . . ?
C196 C195 C194 120.0 . . ?
C195 C196 C191 120.0 . . ?
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 2.204(2) 2 ?
Cu1 S1 2.225(2) . ?
Cu1 Cu14 2.6312(11) . ?
Cu1 Cu2 2.6838(13) 2 ?
Cu1 Cu17 2.9515(12) . ?
Cu1 Cu15 3.0093(12) . ?
Cu2 S8 2.1770(19) 2 ?
Cu2 S1 2.1927(18) . ?
Cu2 Cu9 2.6745(13) . ?
Cu2 Cu1 2.6838(13) 2 ?
Cu2 Cu7 2.9608(12) . ?
Cu2 Cu10 2.9685(12) . ?
Cu3 S1 2.3178(16) . ?
Cu3 S2 2.3473(17) . ?
Cu3 S3 2.4462(15) . ?
Cu3 Cu6 2.5216(9) . ?
Cu3 Cu5 2.5376(9) . ?
Cu3 Cu15 2.6136(10) . ?
Cu3 Cu20 2.8365(11) . ?
Cu3 Cu8 2.8732(11) . ?
Cu3 Cu18 2.9433(11) . ?
Cu4 S10 2.2652(15) . ?
Cu4 S1 2.2770(16) . ?
Cu4 S7 2.4589(15) . ?
Cu4 Cu11 2.5649(10) . ?
Cu4 Cu5 2.5751(10) . ?
Cu4 Cu7 2.6669(11) . ?
Cu4 Cu19 2.8578(10) . ?
Cu4 Cu22 2.8598(10) . ?
Cu4 Cu13 2.9124(12) . ?
Cu5 S12 2.2257(15) . ?
Cu5 S1 2.2876(16) . ?
Cu5 Cu22 2.5869(9) . ?
Cu5 Cu20 2.6354(10) . ?
Cu5 Cu21 2.8217(10) . ?
Cu5 Cu23 2.8478(11) . ?
Cu5 Cu18 2.8797(11) . ?
Cu5 Cu19 2.9125(11) . ?
Cu6 P2 2.2372(15) . ?
Cu6 S4 2.3860(16) . ?
Cu6 S3 2.4251(14) . ?
Cu6 S2 2.7383(16) . ?
Cu6 Cu8 2.8049(11) . ?
Cu6 Cu17 2.8277(9) . ?
Cu6 Cu16 2.8916(11) 2 ?
Cu7 S6 2.2324(16) . ?
Cu7 S7 2.2566(15) . ?
Cu7 Cu12 2.6533(9) 2 ?
Cu7 Cu23 2.7158(10) . ?
Cu7 Cu9 2.7340(10) . ?
Cu8 S4 2.2804(17) . ?
Cu8 S5 2.2912(16) . ?
Cu8 S2 2.3083(15) . ?
Cu8 Cu18 2.6128(10) . ?
Cu8 Cu9 2.9524(11) . ?
Cu9 S8 2.2823(16) 2 ?
Cu9 S6 2.2836(14) . ?
Cu9 S5 2.3124(15) . ?
Cu9 Cu18 2.7022(9) . ?
Cu10 S7 2.2272(13) 2 ?
Cu10 S7 2.2272(13) . ?
Cu10 Cu11 2.6748(8) . ?
Cu10 Cu11 2.6748(8) 2 ?
Cu10 Cu12 2.6984(9) . ?
Cu10 Cu12 2.6984(9) 2 ?
Cu10 Cu2 2.9685(12) 2 ?
Cu11 P4 2.2339(15) . ?
Cu11 S8 2.4493(17) . ?
Cu11 S7 2.4574(16) . ?
Cu11 S10 2.7078(15) . ?
Cu11 Cu13 2.8009(10) . ?
Cu11 Cu12 2.8620(10) . ?
Cu12 P5 2.2394(15) . ?
Cu12 S8 2.3003(16) . ?
Cu12 S7 2.3043(14) 2 ?
Cu12 Cu7 2.6533(9) 2 ?
Cu13 S8 2.2498(16) . ?
Cu13 S9 2.2988(16) 2 ?
Cu13 S10 2.3488(16) . ?
Cu13 Cu19 2.6538(10) . ?
Cu13 Cu14 2.9364(11) . ?
Cu14 S4 2.2356(16) 2 ?
Cu14 S11 2.3107(15) . ?
Cu14 S9 2.3261(16) 2 ?
Cu14 Cu19 2.7144(10) . ?
Cu14 Cu15 2.7941(11) . ?
Cu15 S11 2.1779(14) . ?
Cu15 S3 2.2040(14) . ?
Cu15 Cu16 2.6638(10) . ?
Cu15 Cu21 2.6913(10) . ?
Cu16 P3 2.2327(15) 2 ?
Cu16 S4 2.3216(17) 2 ?
Cu16 S3 2.3782(16) . ?
Cu16 Cu17 2.6079(8) . ?
Cu16 Cu6 2.8916(11) 2 ?
Cu17 S3 2.2257(13) 2 ?
Cu17 S3 2.2257(13) . ?
Cu17 Cu16 2.6079(8) 2 ?
Cu17 Cu6 2.8277(9) 2 ?
Cu17 Cu1 2.9515(12) 2 ?
Cu18 S6 2.1655(15) . ?
Cu18 S2 2.1704(15) . ?
Cu18 Cu20 2.6277(9) . ?
Cu18 Cu23 2.9071(9) . ?
Cu19 S11 2.1581(15) . ?
Cu19 S10 2.1692(15) . ?
Cu19 Cu22 2.6518(10) . ?
Cu19 Cu21 2.9255(10) . ?
Cu20 P6 2.2904(15) . ?
Cu20 S2 2.3149(14) . ?
Cu20 S12 2.3319(14) . ?
Cu20 Cu21 2.8038(11) . ?
Cu21 P7 2.2903(16) . ?
Cu21 S12 2.3113(15) . ?
Cu21 S11 2.3179(16) . ?
Cu22 P8 2.2818(14) . ?
Cu22 S12 2.3562(15) . ?
Cu22 S10 2.3856(16) . ?
Cu22 Cu23 2.8290(11) . ?
Cu23 S6 2.2606(14) . ?
Cu23 P9 2.2908(15) . ?
Cu23 S12 2.3005(14) . ?
Cu24 O1 1.845(4) . ?
Cu24 C75 1.922(6) . ?
Cu24 Cu25 3.0437(12) . ?
Cu25 O1 1.872(5) . ?
Cu25 C100 1.931(6) . ?
S4 Cu1 2.204(2) 2 ?
S4 Cu14 2.2356(16) 2 ?
S4 Cu16 2.3216(17) 2 ?
S7 Cu12 2.3043(14) 2 ?
S8 Cu2 2.1770(19) 2 ?
S8 Cu9 2.2823(16) 2 ?
S5 P1 2.0324(19) . ?
S9 P1 2.081(2) . ?
S9 Cu13 2.2988(16) 2 ?
S9 Cu14 2.3261(16) 2 ?
P1 C7 1.820(3) . ?
P1 C1 1.819(3) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
P2 C19 1.806(3) . ?
P2 C25 1.831(5) . ?
P2 C13 1.901(4) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C25 P3 1.877(6) . ?
P3 C26 1.818(3) . ?
P3 C32 1.836(3) . ?
P3 Cu16 2.2327(15) 2 ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
P4 C44 1.802(3) . ?
P4 C38 1.810(3) . ?
P4 C50 1.888(6) . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C50 P5 1.841(5) . ?
P5 C57 1.820(3) . ?
P5 C51 1.891(4) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
P6 C75 1.776(6) . ?
P6 C69 1.836(3) . ?
P6 C63 1.898(4) . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C75 P7 1.850(7) . ?
P7 C82 1.823(3) . ?
P7 C76 1.847(3) . ?
C76 C77 1.3900 . ?
C76 C81 1.3900 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C82 C83 1.3900 . ?
C82 C87 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
P8 C94 1.821(3) . ?
P8 C88 1.837(3) . ?
P8 C100 1.845(6) . ?
C88 C89 1.3900 . ?
C88 C93 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C94 C95 1.3900 . ?
C94 C99 1.3900 . ?
C95 C96 1.3900 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C98 C99 1.3900 . ?
C100 P9 1.787(5) . ?
P9 C107 1.837(3) . ?
P9 C101 1.905(4) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
O1 C113 1.413(9) . ?
C113 C115 1.51(3) . ?
C113 C119 1.515(18) . ?
C113 C114 1.54(3) . ?
C113 C117 1.57(2) . ?
C113 C118 1.57(3) . ?
C113 C116 1.63(2) . ?
C127 C121 1.469(19) . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C137 C131 1.39(3) . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C147 C241 1.43(2) . ?
C147 C141 1.59(3) . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C142 C143 1.3900 . ?
C143 C144 1.3900 . ?
C144 C145 1.3900 . ?
C145 C146 1.3900 . ?
C241 C242 1.3900 . ?
C241 C246 1.3900 . ?
C242 C243 1.3900 . ?
C243 C244 1.3900 . ?
C244 C245 1.3900 . ?
C245 C246 1.3900 . ?
C157 C151 1.51(2) . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C152 C153 1.3900 . ?
C153 C154 1.3900 . ?
C154 C155 1.3900 . ?
C155 C156 1.3900 . ?
C167 C161 1.57(6) . ?
C161 C162 1.3900 . ?
C161 C166 1.3900 . ?
C162 C163 1.3900 . ?
C163 C164 1.3900 . ?
C164 C165 1.3900 . ?
C165 C166 1.3900 . ?
C177 C171 1.59(4) . ?
C171 C172 1.3900 . ?
C171 C176 1.3900 . ?
C172 C173 1.3900 . ?
C173 C174 1.3900 . ?
C174 C175 1.3900 . ?
C175 C176 1.3900 . ?
C176 C176 1.94(3) 5_666 ?
C181 C182 1.319(18) . ?
C181 C182 1.319(18) 2_655 ?
C181 C185 1.58(4) . ?
C182 C183 1.40(2) . ?
C183 C184 1.46(2) . ?
C184 C183 1.46(2) 2_655 ?
C197 C191 1.503(15) . ?
C191 C192 1.3900 . ?
C191 C196 1.3900 . ?
C192 C193 1.3900 . ?
C193 C194 1.3900 . ?
C194 C195 1.3900 . ?
C195 C196 1.3900 . ?
