#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:17:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179103 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306584.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_4306584
loop_
_publ_author_name
'José Vicente'
'Pablo González-Herrero'
'Yolanda García-Sánchez'
'Delia Bautista'
_publ_section_title
;
Dinuclear Copper(I) and Copper(I)/Silver(I) Complexes with Condensed
Dithiolato Ligands1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10662
_journal_page_last               10673
_journal_paper_doi               10.1021/ic8014139
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C100 H151 Ag Cl4 Cu P3 S3'
_chemical_formula_weight         1855.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.858(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1117(9)
_cell_length_b                   25.9909(16)
_cell_length_c                   25.8898(16)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.27
_cell_volume                     9731.7(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω-sacn
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            112189
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.8489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    'ordered methyls rigid, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         22704
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0508P)²+6.3101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                19878
_reflns_number_total             22704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8014139_si_001_3.cif
_cod_data_source_block           pablosq
_cod_database_code               4306584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ag1 Ag 0.582905(11) 0.306720(6) 0.747607(6) 0.01779(5) Uani 1 1 d . . .
Cu1 Cu 0.578580(18) 0.164542(10) 0.805759(10) 0.01782(6) Uani 1 1 d . . .
P1 P 0.67448(4) 0.09915(2) 0.83192(2) 0.01702(11) Uani 1 1 d . . .
P2 P 0.59826(4) 0.33209(2) 0.65877(2) 0.01653(11) Uani 1 1 d . . .
P3 P 0.61948(4) 0.34442(2) 0.83671(2) 0.01814(11) Uani 1 1 d . . .
S1 S 0.44161(4) 0.17466(2) 0.81838(2) 0.02517(12) Uani 1 1 d . . .
S2 S 0.40809(3) 0.250433(19) 0.72598(2) 0.01521(10) Uani 1 1 d . . .
S3 S 0.59160(3) 0.206260(19) 0.73161(2) 0.01614(10) Uani 1 1 d . . .
C1 C 0.25163(15) 0.17010(8) 0.66308(9) 0.0201(4) Uani 1 1 d . . .
H1 H 0.2602 0.1959 0.6901 0.024 Uiso 1 1 calc R . .
C2 C 0.16336(15) 0.14915(9) 0.64021(9) 0.0231(5) Uani 1 1 d . . .
C3 C 0.15301(16) 0.11060(10) 0.60162(11) 0.0334(6) Uani 1 1 d . . .
H3 H 0.0937 0.0958 0.5863 0.040 Uiso 1 1 calc R . .
C4 C 0.22727(17) 0.09318(10) 0.58490(11) 0.0335(6) Uani 1 1 d . . .
H4 H 0.2188 0.0669 0.5584 0.040 Uiso 1 1 calc R . .
C4A C 0.31376(15) 0.11465(9) 0.60740(9) 0.0220(4) Uani 1 1 d . . .
C4B C 0.40171(15) 0.10338(9) 0.59737(8) 0.0203(4) Uani 1 1 d . . .
C5 C 0.42345(16) 0.06900(9) 0.56191(9) 0.0258(5) Uani 1 1 d . . .
H5 H 0.3770 0.0476 0.5395 0.031 Uiso 1 1 calc R . .
C6 C 0.51384(16) 0.06619(9) 0.55955(9) 0.0246(5) Uani 1 1 d . . .
H6 H 0.5286 0.0423 0.5355 0.029 Uiso 1 1 calc R . .
C7 C 0.58360(15) 0.09737(8) 0.59137(8) 0.0195(4) Uani 1 1 d . . .
C8 C 0.56093(14) 0.13154(8) 0.62792(8) 0.0179(4) Uani 1 1 d . . .
H8 H 0.6076 0.1529 0.6502 0.021 Uiso 1 1 calc R . .
C8A C 0.47077(14) 0.13429(8) 0.63174(8) 0.0168(4) Uani 1 1 d . . .
C9 C 0.42737(14) 0.16722(8) 0.66484(8) 0.0159(4) Uani 1 1 d . . .
C9A C 0.32681(14) 0.15358(8) 0.64669(8) 0.0179(4) Uani 1 1 d . . .
C10 C 0.47159(14) 0.20098(7) 0.70415(8) 0.0151(4) Uani 1 1 d . . .
C11 C 0.08165(15) 0.17107(9) 0.65717(10) 0.0256(5) Uani 1 1 d . . .
C12 C 0.10094(18) 0.16898(11) 0.71859(11) 0.0340(6) Uani 1 1 d . . .
H12A H 0.1068 0.1330 0.7305 0.051 Uiso 1 1 calc R . .
H12B H 0.0498 0.1852 0.7287 0.051 Uiso 1 1 calc R . .
H12C H 0.1585 0.1874 0.7359 0.051 Uiso 1 1 calc R . .
C13 C 0.06917(17) 0.22736(10) 0.63851(11) 0.0305(5) Uani 1 1 d . . .
H13A H 0.1243 0.2471 0.6574 0.046 Uiso 1 1 calc R . .
H13B H 0.0149 0.2419 0.6467 0.046 Uiso 1 1 calc R . .
H13C H 0.0603 0.2290 0.5995 0.046 Uiso 1 1 calc R . .
C14 C -0.00848(17) 0.14192(11) 0.63125(13) 0.0405(7) Uani 1 1 d . . .
H14A H -0.0240 0.1446 0.5919 0.061 Uiso 1 1 calc R . .
H14B H -0.0585 0.1569 0.6435 0.061 Uiso 1 1 calc R . .
H14C H -0.0006 0.1056 0.6418 0.061 Uiso 1 1 calc R . .
C15 C 0.68243(15) 0.09668(8) 0.58634(9) 0.0215(4) Uani 1 1 d . . .
C16 C 0.69666(18) 0.14498(10) 0.55539(10) 0.0319(5) Uani 1 1 d . . .
H16A H 0.6517 0.1451 0.5195 0.048 Uiso 1 1 calc R . .
H16B H 0.7594 0.1449 0.5518 0.048 Uiso 1 1 calc R . .
H16C H 0.6879 0.1758 0.5752 0.048 Uiso 1 1 calc R . .
C17 C 0.7005(2) 0.04913(11) 0.55601(14) 0.0443(7) Uani 1 1 d . . .
H17A H 0.6896 0.0180 0.5746 0.066 Uiso 1 1 calc R . .
H17B H 0.7648 0.0495 0.5549 0.066 Uiso 1 1 calc R . .
H17C H 0.6588 0.0494 0.5191 0.066 Uiso 1 1 calc R . .
C18 C 0.75341(16) 0.09715(11) 0.64210(10) 0.0328(6) Uani 1 1 d . . .
H18A H 0.7467 0.1289 0.6611 0.049 Uiso 1 1 calc R . .
H18B H 0.8159 0.0955 0.6381 0.049 Uiso 1 1 calc R . .
H18C H 0.7432 0.0674 0.6629 0.049 Uiso 1 1 calc R . .
C21 C 0.31686(16) 0.20699(10) 0.89218(9) 0.0265(5) Uani 1 1 d . A .
H21 H 0.3647 0.1836 0.8913 0.032 Uiso 1 1 calc R . .
C22 C 0.27730(17) 0.20450(11) 0.93455(10) 0.0321(6) Uani 1 1 d . . .
C23 C 0.20619(19) 0.23861(12) 0.93480(11) 0.0406(7) Uani 1 1 d . A .
H23 H 0.1783 0.2369 0.9633 0.049 Uiso 1 1 calc R . .
C24 C 0.17549(19) 0.27477(13) 0.89451(11) 0.0412(7) Uani 1 1 d . . .
H24 H 0.1272 0.2978 0.8954 0.049 Uiso 1 1 calc R A .
C24A C 0.21568(16) 0.27729(10) 0.85261(9) 0.0269(5) Uani 1 1 d . A .
C24B C 0.19702(16) 0.31106(10) 0.80585(9) 0.0263(5) Uani 1 1 d . . .
C25 C 0.13421(18) 0.35100(11) 0.79013(11) 0.0362(6) Uani 1 1 d . A .
H25 H 0.0960 0.3605 0.8119 0.043 Uiso 1 1 calc R . .
C26 C 0.12753(17) 0.37698(10) 0.74249(10) 0.0319(5) Uani 1 1 d . . .
H26 H 0.0847 0.4045 0.7320 0.038 Uiso 1 1 calc R A .
C27 C 0.18225(15) 0.36367(9) 0.70951(9) 0.0224(4) Uani 1 1 d . A .
C28 C 0.24730(15) 0.32426(8) 0.72661(9) 0.0200(4) Uani 1 1 d . . .
H28 H 0.2864 0.3156 0.7051 0.024 Uiso 1 1 calc R A .
C28A C 0.25615(14) 0.29738(8) 0.77452(8) 0.0181(4) Uani 1 1 d . A .
C29 C 0.31577(14) 0.25411(8) 0.80185(8) 0.0183(4) Uani 1 1 d . . .
C29A C 0.28736(15) 0.24327(9) 0.85097(9) 0.0223(4) Uani 1 1 d . A .
C30 C 0.38248(14) 0.22786(8) 0.78545(8) 0.0169(4) Uani 1 1 d . A .
C31 C 0.3016(4) 0.1599(2) 0.9763(2) 0.0333(14) Uiso 0.586(12) 1 d PD A 1
C32 C 0.3967(4) 0.1355(2) 0.9778(2) 0.0309(13) Uiso 0.586(12) 1 d PD A 1
H32A H 0.4423 0.1628 0.9800 0.046 Uiso 0.586(12) 1 calc PR A 1
H32B H 0.3900 0.1153 0.9449 0.046 Uiso 0.586(12) 1 calc PR A 1
H32C H 0.4176 0.1130 1.0094 0.046 Uiso 0.586(12) 1 calc PR A 1
C33 C 0.3329(5) 0.1869(3) 1.0327(2) 0.0489(17) Uiso 0.586(12) 1 d PD A 1
H33A H 0.3858 0.2093 1.0344 0.073 Uiso 0.586(12) 1 calc PR A 1
H33B H 0.3509 0.1608 1.0611 0.073 Uiso 0.586(12) 1 calc PR A 1
H33C H 0.2817 0.2074 1.0378 0.073 Uiso 0.586(12) 1 calc PR A 1
C34 C 0.2199(4) 0.1258(3) 0.9737(3) 0.0475(16) Uiso 0.586(12) 1 d PD A 1
H34A H 0.2385 0.0985 1.0009 0.071 Uiso 0.586(12) 1 calc PR A 1
H34B H 0.1978 0.1103 0.9378 0.071 Uiso 0.586(12) 1 calc PR A 1
H34C H 0.1703 0.1463 0.9809 0.071 Uiso 0.586(12) 1 calc PR A 1
C31' C 0.3205(5) 0.1720(3) 0.9853(3) 0.0208(16) Uiso 0.414(12) 1 d PD A 2
C32' C 0.3747(6) 0.1239(3) 0.9673(3) 0.0302(18) Uiso 0.414(12) 1 d PD A 2
H32D H 0.3358 0.1091 0.9334 0.045 Uiso 0.414(12) 1 calc PR A 2
H32E H 0.3879 0.0975 0.9955 0.045 Uiso 0.414(12) 1 calc PR A 2
H32F H 0.4328 0.1361 0.9621 0.045 Uiso 0.414(12) 1 calc PR A 2
C33' C 0.3573(5) 0.2033(3) 1.0363(3) 0.0299(18) Uiso 0.414(12) 1 d PD A 2
H33D H 0.3836 0.1802 1.0668 0.045 Uiso 0.414(12) 1 calc PR A 2
H33E H 0.3068 0.2232 1.0432 0.045 Uiso 0.414(12) 1 calc PR A 2
H33F H 0.4053 0.2268 1.0320 0.045 Uiso 0.414(12) 1 calc PR A 2
C34' C 0.2407(6) 0.1363(3) 0.9914(4) 0.037(2) Uiso 0.414(12) 1 d PD A 2
H34D H 0.2167 0.1159 0.9585 0.055 Uiso 0.414(12) 1 calc PR A 2
H34E H 0.1909 0.1575 0.9974 0.055 Uiso 0.414(12) 1 calc PR A 2
H34F H 0.2645 0.1132 1.0223 0.055 Uiso 0.414(12) 1 calc PR A 2
C35 C 0.17138(16) 0.39021(9) 0.65514(10) 0.0267(5) Uani 1 1 d D . .
C36 C 0.0957(3) 0.43066(15) 0.64231(16) 0.0405(9) Uiso 0.744(4) 1 d PD A 1
H36A H 0.1090 0.4565 0.6711 0.061 Uiso 0.744(4) 1 calc PR A 1
H36B H 0.0361 0.4143 0.6396 0.061 Uiso 0.744(4) 1 calc PR A 1
H36C H 0.0931 0.4473 0.6079 0.061 Uiso 0.744(4) 1 calc PR A 1
C37 C 0.1504(3) 0.35030(15) 0.61036(16) 0.0432(10) Uiso 0.744(4) 1 d PD A 1
H37A H 0.1992 0.3242 0.6184 0.065 Uiso 0.744(4) 1 calc PR A 1
H37B H 0.1475 0.3671 0.5760 0.065 Uiso 0.744(4) 1 calc PR A 1
H37C H 0.0908 0.3339 0.6078 0.065 Uiso 0.744(4) 1 calc PR A 1
C38 C 0.2635(2) 0.41662(13) 0.65764(14) 0.0328(8) Uiso 0.744(4) 1 d PD A 1
H38A H 0.3132 0.3910 0.6658 0.049 Uiso 0.744(4) 1 calc PR A 1
H38B H 0.2769 0.4430 0.6859 0.049 Uiso 0.744(4) 1 calc PR A 1
H38C H 0.2590 0.4327 0.6228 0.049 Uiso 0.744(4) 1 calc PR A 1
C36' C 0.0682(6) 0.3846(4) 0.6188(4) 0.035(2) Uiso 0.256(4) 1 d PD A 2
H36D H 0.0514 0.3480 0.6149 0.052 Uiso 0.256(4) 1 calc PR A 2
H36E H 0.0621 0.3994 0.5831 0.052 Uiso 0.256(4) 1 calc PR A 2
H36F H 0.0271 0.4027 0.6357 0.052 Uiso 0.256(4) 1 calc PR A 2
C37' C 0.2251(7) 0.3651(4) 0.6191(4) 0.039(3) Uiso 0.256(4) 1 d PD A 2
H37D H 0.2112 0.3282 0.6156 0.059 Uiso 0.256(4) 1 calc PR A 2
H37E H 0.2916 0.3701 0.6355 0.059 Uiso 0.256(4) 1 calc PR A 2
H37F H 0.2064 0.3812 0.5833 0.059 Uiso 0.256(4) 1 calc PR A 2
C38' C 0.1921(9) 0.4472(4) 0.6600(5) 0.051(3) Uiso 0.256(4) 1 d PD A 2
H38D H 0.1840 0.4618 0.6240 0.076 Uiso 0.256(4) 1 calc PR A 2
H38E H 0.2559 0.4526 0.6822 0.076 Uiso 0.256(4) 1 calc PR A 2
H38F H 0.1497 0.4643 0.6769 0.076 Uiso 0.256(4) 1 calc PR A 2
C41 C 0.67302(16) 0.05966(8) 0.89176(9) 0.0215(4) Uani 1 1 d . . .
H41 H 0.6915 0.0239 0.8853 0.026 Uiso 1 1 calc R . .
C42 C 0.73877(17) 0.07790(10) 0.94508(9) 0.0287(5) Uani 1 1 d . . .
H42A H 0.7221 0.1134 0.9526 0.034 Uiso 1 1 calc R . .
H42B H 0.8027 0.0786 0.9422 0.034 Uiso 1 1 calc R . .
C43 C 0.73487(19) 0.04267(12) 0.99179(10) 0.0392(6) Uani 1 1 d . . .
H43A H 0.7579 0.0081 0.9861 0.047 Uiso 1 1 calc R . .
H43B H 0.7759 0.0566 1.0260 0.047 Uiso 1 1 calc R . .
C44 C 0.63703(19) 0.03803(12) 0.99634(10) 0.0379(6) Uani 1 1 d . . .
H44A H 0.6361 0.0125 1.0246 0.046 Uiso 1 1 calc R . .
H44B H 0.6173 0.0716 1.0073 0.046 Uiso 1 1 calc R . .
C45 C 0.5703(2) 0.02160(14) 0.94348(11) 0.0492(8) Uani 1 1 d . . .
H45A H 0.5067 0.0217 0.9468 0.059 Uiso 1 1 calc R . .
H45B H 0.5851 -0.0140 0.9351 0.059 Uiso 1 1 calc R . .
C46 C 0.57471(19) 0.05710(14) 0.89743(11) 0.0437(7) Uani 1 1 d . . .
H46A H 0.5547 0.0921 0.9042 0.052 Uiso 1 1 calc R . .
H46B H 0.5317 0.0444 0.8633 0.052 Uiso 1 1 calc R . .
C47 C 0.63675(15) 0.05466(8) 0.77333(8) 0.0187(4) Uani 1 1 d . . .
H47 H 0.6524 0.0725 0.7429 0.022 Uiso 1 1 calc R . .
C48 C 0.53136(16) 0.04719(9) 0.75443(10) 0.0278(5) Uani 1 1 d . . .
H48A H 0.5117 0.0283 0.7824 0.033 Uiso 1 1 calc R . .
H48B H 0.5006 0.0812 0.7494 0.033 Uiso 1 1 calc R . .
C49 C 0.50148(17) 0.01715(9) 0.70121(10) 0.0290(5) Uani 1 1 d . . .
H49A H 0.4338 0.0114 0.6909 0.035 Uiso 1 1 calc R . .
H49B H 0.5156 0.0377 0.6724 0.035 Uiso 1 1 calc R . .
C50 C 0.55042(17) -0.03412(9) 0.70618(10) 0.0267(5) Uani 1 1 d . . .
H50A H 0.5325 -0.0518 0.6708 0.032 Uiso 1 1 calc R . .
H50B H 0.5313 -0.0561 0.7323 0.032 Uiso 1 1 calc R . .
C51 C 0.65515(16) -0.02684(8) 0.72505(9) 0.0232(5) Uani 1 1 d . . .
H51A H 0.6748 -0.0075 0.6973 0.028 Uiso 1 1 calc R . .
H51B H 0.6858 -0.0609 0.7294 0.028 Uiso 1 1 calc R . .
C52 C 0.68538(16) 0.00230(8) 0.77870(9) 0.0228(5) Uani 1 1 d . . .
H52A H 0.7532 0.0075 0.7895 0.027 Uiso 1 1 calc R . .
H52B H 0.6699 -0.0182 0.8071 0.027 Uiso 1 1 calc R . .
C53 C 0.79934(14) 0.11109(8) 0.84027(8) 0.0183(4) Uani 1 1 d . . .
H53 H 0.8359 0.0823 0.8620 0.022 Uiso 1 1 calc R . .
C54 C 0.82881(17) 0.16151(9) 0.87105(11) 0.0295(5) Uani 1 1 d . . .
H54A H 0.8153 0.1596 0.9062 0.035 Uiso 1 1 calc R . .
H54B H 0.7923 0.1902 0.8502 0.035 Uiso 1 1 calc R . .
C55 C 0.93193(18) 0.17251(11) 0.88081(11) 0.0358(6) Uani 1 1 d . . .
H55A H 0.9478 0.2057 0.9000 0.043 Uiso 1 1 calc R . .
H55B H 0.9688 0.1452 0.9040 0.043 Uiso 1 1 calc R . .
C56 C 0.95625(19) 0.17475(10) 0.82784(11) 0.0346(6) Uani 1 1 d . . .
H56A H 1.0239 0.1791 0.8353 0.041 Uiso 1 1 calc R . .
H56B H 0.9255 0.2048 0.8066 0.041 Uiso 1 1 calc R . .
C57 C 0.92562(17) 0.12568(10) 0.79528(10) 0.0312(5) Uani 1 1 d . . .
H57A H 0.9626 0.0964 0.8145 0.037 Uiso 1 1 calc R . .
H57B H 0.9377 0.1291 0.7598 0.037 Uiso 1 1 calc R . .
C58 C 0.82299(16) 0.11452(9) 0.78638(9) 0.0256(5) Uani 1 1 d . . .
H58A H 0.8067 0.0816 0.7666 0.031 Uiso 1 1 calc R . .
H58B H 0.7857 0.1421 0.7640 0.031 Uiso 1 1 calc R . .
C61 C 0.57984(15) 0.40063(8) 0.63879(9) 0.0207(4) Uani 1 1 d . . .
H61 H 0.6303 0.4196 0.6656 0.025 Uiso 1 1 calc R . .
C62 C 0.59043(17) 0.41575(9) 0.58361(9) 0.0254(5) Uani 1 1 d . . .
H62A H 0.6497 0.4023 0.5802 0.030 Uiso 1 1 calc R . .
H62B H 0.5397 0.4003 0.5546 0.030 Uiso 1 1 calc R . .
C63 C 0.58819(18) 0.47441(9) 0.57724(10) 0.0312(5) Uani 1 1 d . . .
H63A H 0.6431 0.4894 0.6037 0.037 Uiso 1 1 calc R . .
H63B H 0.5913 0.4833 0.5406 0.037 Uiso 1 1 calc R . .
C64 C 0.50129(19) 0.49767(10) 0.58572(10) 0.0336(6) Uani 1 1 d . . .
H64A H 0.4469 0.4864 0.5562 0.040 Uiso 1 1 calc R . .
H64B H 0.5050 0.5356 0.5843 0.040 Uiso 1 1 calc R . .
C65 C 0.48840(19) 0.48167(9) 0.63991(11) 0.0327(6) Uani 1 1 d . . .
H65A H 0.4288 0.4952 0.6428 0.039 Uiso 1 1 calc R . .
H65B H 0.5385 0.4967 0.6696 0.039 Uiso 1 1 calc R . .
C66 C 0.48967(17) 0.42293(9) 0.64556(10) 0.0252(5) Uani 1 1 d . . .
H66A H 0.4362 0.4081 0.6179 0.030 Uiso 1 1 calc R . .
H66B H 0.4841 0.4135 0.6815 0.030 Uiso 1 1 calc R . .
C67 C 0.52749(15) 0.28975(8) 0.60489(8) 0.0189(4) Uani 1 1 d . . .
H67 H 0.5332 0.2547 0.6214 0.023 Uiso 1 1 calc R . .
C68 C 0.42431(15) 0.30298(9) 0.59096(9) 0.0231(5) Uani 1 1 d . . .
H68A H 0.4063 0.3063 0.6246 0.028 Uiso 1 1 calc R . .
H68B H 0.4129 0.3365 0.5719 0.028 Uiso 1 1 calc R . .
C69 C 0.36546(16) 0.26151(10) 0.55529(9) 0.0273(5) Uani 1 1 d . . .
H69A H 0.3719 0.2288 0.5757 0.033 Uiso 1 1 calc R . .
H69B H 0.2996 0.2718 0.5452 0.033 Uiso 1 1 calc R . .
C70 C 0.39476(17) 0.25319(10) 0.50428(9) 0.0306(5) Uani 1 1 d . . .
H70A H 0.3590 0.2243 0.4834 0.037 Uiso 1 1 calc R . .
H70B H 0.3804 0.2845 0.4815 0.037 Uiso 1 1 calc R . .
C71 C 0.49748(16) 0.24150(9) 0.51739(9) 0.0259(5) Uani 1 1 d . . .
H71A H 0.5146 0.2388 0.4834 0.031 Uiso 1 1 calc R . .
H71B H 0.5105 0.2079 0.5362 0.031 Uiso 1 1 calc R . .
C72 C 0.55652(16) 0.28317(9) 0.55303(9) 0.0222(4) Uani 1 1 d . . .
H72A H 0.5485 0.3161 0.5331 0.027 Uiso 1 1 calc R . .
H72B H 0.6226 0.2734 0.5624 0.027 Uiso 1 1 calc R . .
C73 C 0.71867(14) 0.31977(8) 0.65792(9) 0.0186(4) Uani 1 1 d . . .
H73 H 0.7222 0.3242 0.6202 0.022 Uiso 1 1 calc R . .
C74 C 0.78612(16) 0.35741(9) 0.69486(9) 0.0233(5) Uani 1 1 d . . .
H74A H 0.7713 0.3929 0.6811 0.028 Uiso 1 1 calc R . .
H74B H 0.7784 0.3558 0.7315 0.028 Uiso 1 1 calc R . .
C75 C 0.88677(16) 0.34532(9) 0.69819(10) 0.0285(5) Uani 1 1 d . . .
H75A H 0.8963 0.3507 0.6623 0.034 Uiso 1 1 calc R . .
H75B H 0.9280 0.3693 0.7240 0.034 Uiso 1 1 calc R . .
C76 C 0.91224(16) 0.29025(10) 0.71630(10) 0.0285(5) Uani 1 1 d . . .
H76A H 0.9766 0.2832 0.7163 0.034 Uiso 1 1 calc R . .
H76B H 0.9086 0.2856 0.7536 0.034 Uiso 1 1 calc R . .
C77 C 0.84715(15) 0.25261(9) 0.67889(10) 0.0251(5) Uani 1 1 d . . .
H77A H 0.8627 0.2171 0.6922 0.030 Uiso 1 1 calc R . .
H77B H 0.8549 0.2550 0.6423 0.030 Uiso 1 1 calc R . .
C78 C 0.74676(15) 0.26437(8) 0.67619(9) 0.0208(4) Uani 1 1 d . . .
H78A H 0.7382 0.2588 0.7123 0.025 Uiso 1 1 calc R . .
H78B H 0.7056 0.2401 0.6507 0.025 Uiso 1 1 calc R . .
C81 C 0.56229(15) 0.40726(8) 0.83570(9) 0.0199(4) Uani 1 1 d . . .
H81 H 0.5747 0.4192 0.8739 0.024 Uiso 1 1 calc R . .
C82 C 0.59764(16) 0.44881(8) 0.80445(9) 0.0237(5) Uani 1 1 d . . .
H82A H 0.6646 0.4543 0.8215 0.028 Uiso 1 1 calc R . .
H82B H 0.5888 0.4371 0.7669 0.028 Uiso 1 1 calc R . .
C83 C 0.54596(17) 0.49956(9) 0.80396(11) 0.0317(5) Uani 1 1 d . . .
H83A H 0.5608 0.5132 0.8412 0.038 Uiso 1 1 calc R . .
H83B H 0.5672 0.5250 0.7817 0.038 Uiso 1 1 calc R . .
C84 C 0.44156(18) 0.49273(10) 0.78151(12) 0.0393(6) Uani 1 1 d . . .
H84A H 0.4105 0.5257 0.7843 0.047 Uiso 1 1 calc R . .
H84B H 0.4259 0.4833 0.7429 0.047 Uiso 1 1 calc R . .
C85 C 0.40604(18) 0.45129(10) 0.81186(12) 0.0375(6) Uani 1 1 d . . .
H85A H 0.3390 0.4461 0.7947 0.045 Uiso 1 1 calc R . .
H85B H 0.4148 0.4626 0.8495 0.045 Uiso 1 1 calc R . .
C86 C 0.45708(16) 0.40049(9) 0.81184(10) 0.0264(5) Uani 1 1 d . . .
H86A H 0.4433 0.3875 0.7744 0.032 Uiso 1 1 calc R . .
H86B H 0.4348 0.3747 0.8333 0.032 Uiso 1 1 calc R . .
C87 C 0.58294(17) 0.30714(9) 0.88854(9) 0.0247(5) Uani 1 1 d . . .
H87 H 0.5207 0.2926 0.8696 0.030 Uiso 1 1 calc R . .
C88 C 0.57075(19) 0.33792(9) 0.93697(10) 0.0285(5) Uani 1 1 d . . .
H88A H 0.6312 0.3519 0.9584 0.034 Uiso 1 1 calc R . .
H88B H 0.5282 0.3672 0.9238 0.034 Uiso 1 1 calc R . .
C89 C 0.5313(2) 0.30267(11) 0.97278(11) 0.0354(6) Uani 1 1 d . . .
H89A H 0.5246 0.3225 1.0041 0.042 Uiso 1 1 calc R . .
H89B H 0.4691 0.2905 0.9519 0.042 Uiso 1 1 calc R . .
C90 C 0.5932(2) 0.25706(11) 0.99258(11) 0.0375(6) Uani 1 1 d . . .
H90A H 0.5646 0.2343 1.0139 0.045 Uiso 1 1 calc R . .
H90B H 0.6533 0.2691 1.0165 0.045 Uiso 1 1 calc R . .
C91 C 0.6096(2) 0.22665(9) 0.94578(10) 0.0313(5) Uani 1 1 d . . .
H91A H 0.5509 0.2105 0.9248 0.038 Uiso 1 1 calc R . .
H91B H 0.6548 0.1988 0.9603 0.038 Uiso 1 1 calc R . .
C92 C 0.64619(18) 0.26107(9) 0.90827(10) 0.0279(5) Uani 1 1 d . . .
H92A H 0.7089 0.2734 0.9279 0.034 Uiso 1 1 calc R . .
H92B H 0.6508 0.2407 0.8769 0.034 Uiso 1 1 calc R . .
C93 C 0.74409(15) 0.36056(8) 0.85876(8) 0.0190(4) Uani 1 1 d . . .
H93 H 0.7514 0.3857 0.8310 0.023 Uiso 1 1 calc R . .
C94 C 0.78246(16) 0.38924(9) 0.91240(9) 0.0233(5) Uani 1 1 d . . .
H94A H 0.7410 0.4182 0.9144 0.028 Uiso 1 1 calc R . .
H94B H 0.7855 0.3656 0.9429 0.028 Uiso 1 1 calc R . .
C95 C 0.87920(16) 0.40972(9) 0.91650(9) 0.0247(5) Uani 1 1 d . . .
H95A H 0.8750 0.4353 0.8875 0.030 Uiso 1 1 calc R . .
H95B H 0.9045 0.4273 0.9516 0.030 Uiso 1 1 calc R . .
C96 C 0.94453(16) 0.36642(9) 0.91152(9) 0.0262(5) Uani 1 1 d . . .
H96A H 0.9549 0.3433 0.9431 0.031 Uiso 1 1 calc R . .
H96B H 1.0050 0.3813 0.9118 0.031 Uiso 1 1 calc R . .
C97 C 0.90588(16) 0.33521(9) 0.85975(9) 0.0245(5) Uani 1 1 d . . .
H97A H 0.9046 0.3570 0.8282 0.029 Uiso 1 1 calc R . .
H97B H 0.9471 0.3056 0.8598 0.029 Uiso 1 1 calc R . .
C98 C 0.80828(15) 0.31549(8) 0.85450(9) 0.0215(4) Uani 1 1 d . . .
H98A H 0.8105 0.2902 0.8834 0.026 Uiso 1 1 calc R . .
H98B H 0.7834 0.2980 0.8193 0.026 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'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
P3 Ag1 P2 136.359(19) . . ?
P3 Ag1 S3 122.669(18) . . ?
P2 Ag1 S3 95.461(17) . . ?
P3 Ag1 S2 109.197(17) . . ?
P2 Ag1 S2 106.186(17) . . ?
S3 Ag1 S2 63.974(15) . . ?
S1 Cu1 P1 127.42(2) . . ?
S1 Cu1 S3 112.66(2) . . ?
P1 Cu1 S3 114.72(2) . . ?
C47 P1 C53 105.00(9) . . ?
C47 P1 C41 105.12(10) . . ?
C53 P1 C41 104.54(10) . . ?
C47 P1 Cu1 102.10(7) . . ?
C53 P1 Cu1 117.40(7) . . ?
C41 P1 Cu1 120.92(7) . . ?
C67 P2 C61 110.69(10) . . ?
C67 P2 C73 104.04(10) . . ?
C61 P2 C73 103.36(10) . . ?
C67 P2 Ag1 110.69(7) . . ?
C61 P2 Ag1 118.03(7) . . ?
C73 P2 Ag1 108.84(7) . . ?
C81 P3 C93 103.55(10) . . ?
C81 P3 C87 103.60(10) . . ?
C93 P3 C87 112.53(10) . . ?
C81 P3 Ag1 111.64(7) . . ?
C93 P3 Ag1 108.47(7) . . ?
C87 P3 Ag1 116.27(8) . . ?
C30 S1 Cu1 113.29(7) . . ?
C10 S2 C30 107.77(9) . . ?
C10 S2 Ag1 83.27(7) . . ?
C30 S2 Ag1 114.01(7) . . ?
C10 S3 Cu1 88.40(7) . . ?
C10 S3 Ag1 92.76(7) . . ?
Cu1 S3 Ag1 108.59(2) . . ?
C9A C1 C2 120.8(2) . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 C11 122.7(2) . . ?
C1 C2 C11 118.7(2) . . ?
C4 C3 C2 121.7(2) . . ?
C4A C4 C3 119.1(2) . . ?
C4 C4A C9A 120.7(2) . . ?
C4 C4A C4B 130.0(2) . . ?
C9A C4A C4B 109.25(19) . . ?
C5 C4B C8A 120.7(2) . . ?
C5 C4B C4A 130.6(2) . . ?
C8A C4B C4A 108.64(18) . . ?
C6 C5 C4B 119.2(2) . . ?
C5 C6 C7 121.9(2) . . ?
C6 C7 C8 118.25(19) . . ?
C6 C7 C15 122.02(19) . . ?
C8 C7 C15 119.69(19) . . ?
C8A C8 C7 120.8(2) . . ?
C8 C8A C4B 119.01(19) . . ?
C8 C8A C9 132.15(19) . . ?
C4B C8A C9 108.75(18) . . ?
C10 C9 C8A 126.63(18) . . ?
C10 C9 C9A 128.32(18) . . ?
C8A C9 C9A 105.02(17) . . ?
C1 C9A C4A 119.13(19) . . ?
C1 C9A C9 132.51(19) . . ?
C4A C9A C9 108.29(18) . . ?
C9 C10 S3 125.41(16) . . ?
C9 C10 S2 120.41(16) . . ?
S3 C10 S2 113.72(11) . . ?
C12 C11 C14 108.3(2) . . ?
C12 C11 C13 109.2(2) . . ?
C14 C11 C13 108.7(2) . . ?
C12 C11 C2 110.9(2) . . ?
C14 C11 C2 112.2(2) . . ?
C13 C11 C2 107.42(18) . . ?
C18 C15 C17 108.1(2) . . ?
C18 C15 C7 110.67(18) . . ?
C17 C15 C7 112.07(19) . . ?
C18 C15 C16 108.6(2) . . ?
C17 C15 C16 108.6(2) . . ?
C7 C15 C16 108.73(18) . . ?
C22 C21 C29A 121.2(2) . . ?
C21 C22 C23 118.7(2) . . ?
C21 C22 C31' 121.6(3) . . ?
C23 C22 C31' 118.8(3) . . ?
C21 C22 C31 120.9(3) . . ?
C23 C22 C31 119.8(3) . . ?
C31' C22 C31 16.4(3) . . ?
C24 C23 C22 121.3(2) . . ?
C23 C24 C24A 119.6(2) . . ?
C24 C24A C29A 120.5(2) . . ?
C24 C24A C24B 130.9(2) . . ?
C29A C24A C24B 108.60(19) . . ?
C25 C24B C28A 120.8(2) . . ?
C25 C24B C24A 130.3(2) . . ?
C28A C24B C24A 108.84(19) . . ?
C26 C25 C24B 119.6(2) . . ?
C25 C26 C27 121.5(2) . . ?
C26 C27 C28 118.4(2) . . ?
C26 C27 C35 121.8(2) . . ?
C28 C27 C35 119.9(2) . . ?
C28A C28 C27 121.7(2) . . ?
C28 C28A C24B 118.03(19) . . ?
C28 C28A C29 133.68(19) . . ?
C24B C28A C29 108.28(18) . . ?
C30 C29 C29A 126.03(19) . . ?
C30 C29 C28A 128.54(19) . . ?
C29A C29 C28A 105.42(17) . . ?
C21 C29A C24A 118.6(2) . . ?
C21 C29A C29 132.5(2) . . ?
C24A C29A C29 108.85(19) . . ?
C29 C30 S1 124.16(16) . . ?
C29 C30 S2 117.45(16) . . ?
S1 C30 S2 118.39(11) . . ?
C34 C31 C22 112.5(4) . . ?
C34 C31 C32 119.9(5) . . ?
C22 C31 C32 110.5(4) . . ?
C34 C31 C33 109.2(4) . . ?
C22 C31 C33 105.1(4) . . ?
C32 C31 C33 97.6(5) . . ?
C33' C31' C22 114.0(5) . . ?
C33' C31' C34' 109.2(5) . . ?
C22 C31' C34' 105.3(5) . . ?
C33' C31' C32' 124.9(6) . . ?
C22 C31' C32' 107.5(5) . . ?
C34' C31' C32' 92.3(6) . . ?
C38' C35 C36 57.6(5) . . ?
C38' C35 C37 136.5(6) . . ?
C36 C35 C37 109.2(3) . . ?
C38' C35 C27 113.6(5) . . ?
C36 C35 C27 112.7(2) . . ?
C37 C35 C27 109.7(2) . . ?
C38' C35 C38 52.8(5) . . ?
C36 C35 C38 108.4(2) . . ?
C37 C35 C38 108.9(2) . . ?
C27 C35 C38 107.9(2) . . ?
C38' C35 C37' 109.4(7) . . ?
C36 C35 C37' 130.8(5) . . ?
C37 C35 C37' 44.1(4) . . ?
C27 C35 C37' 115.4(4) . . ?
C38 C35 C37' 65.6(4) . . ?
C38' C35 C36' 106.6(6) . . ?
C36 C35 C36' 51.9(4) . . ?
C37 C35 C36' 61.9(4) . . ?
C27 C35 C36' 109.3(4) . . ?
C38 C35 C36' 142.5(4) . . ?
C37' C35 C36' 101.6(6) . . ?
C42 C41 C46 108.75(19) . . ?
C42 C41 P1 114.82(16) . . ?
C46 C41 P1 110.38(16) . . ?
C41 C42 C43 111.4(2) . . ?
C44 C43 C42 111.7(2) . . ?
C45 C44 C43 111.2(2) . . ?
C44 C45 C46 111.7(2) . . ?
C45 C46 C41 111.3(2) . . ?
C52 C47 C48 109.99(18) . . ?
C52 C47 P1 116.87(15) . . ?
C48 C47 P1 112.48(15) . . ?
C49 C48 C47 111.00(19) . . ?
C50 C49 C48 111.3(2) . . ?
C49 C50 C51 110.75(19) . . ?
C50 C51 C52 111.14(19) . . ?
C51 C52 C47 110.34(18) . . ?
C54 C53 C58 108.24(18) . . ?
C54 C53 P1 109.57(15) . . ?
C58 C53 P1 113.46(15) . . ?
C53 C54 C55 112.0(2) . . ?
C56 C55 C54 111.0(2) . . ?
C55 C56 C57 110.6(2) . . ?
C56 C57 C58 112.0(2) . . ?
C57 C58 C53 111.50(19) . . ?
C62 C61 C66 110.18(18) . . ?
C62 C61 P2 117.29(15) . . ?
C66 C61 P2 113.39(15) . . ?
C63 C62 C61 110.49(19) . . ?
C64 C63 C62 111.9(2) . . ?
C63 C64 C65 111.7(2) . . ?
C64 C65 C66 110.9(2) . . ?
C65 C66 C61 110.6(2) . . ?
C68 C67 C72 110.33(17) . . ?
C68 C67 P2 111.67(15) . . ?
C72 C67 P2 118.34(15) . . ?
C69 C68 C67 110.99(19) . . ?
C70 C69 C68 111.1(2) . . ?
C71 C70 C69 111.66(19) . . ?
C70 C71 C72 111.84(19) . . ?
C71 C72 C67 109.94(18) . . ?
C74 C73 C78 109.39(18) . . ?
C74 C73 P2 111.10(15) . . ?
C78 C73 P2 110.04(14) . . ?
C75 C74 C73 111.99(18) . . ?
C76 C75 C74 111.67(19) . . ?
C77 C76 C75 110.5(2) . . ?
C76 C77 C78 110.51(18) . . ?
C77 C78 C73 112.55(18) . . ?
C82 C81 C86 110.22(18) . . ?
C82 C81 P3 113.39(15) . . ?
C86 C81 P3 109.24(15) . . ?
C83 C82 C81 110.83(19) . . ?
C84 C83 C82 111.8(2) . . ?
C85 C84 C83 111.5(2) . . ?
C84 C85 C86 111.0(2) . . ?
C85 C86 C81 111.30(19) . . ?
C92 C87 C88 110.23(19) . . ?
C92 C87 P3 111.21(16) . . ?
C88 C87 P3 116.46(16) . . ?
C89 C88 C87 109.8(2) . . ?
C90 C89 C88 111.2(2) . . ?
C89 C90 C91 111.4(2) . . ?
C90 C91 C92 111.8(2) . . ?
C87 C92 C91 111.3(2) . . ?
C94 C93 C98 110.65(17) . . ?
C94 C93 P3 118.24(15) . . ?
C98 C93 P3 114.20(15) . . ?
C95 C94 C93 109.54(18) . . ?
C96 C95 C94 111.46(19) . . ?
C95 C96 C97 111.88(18) . . ?
C98 C97 C96 111.63(19) . . ?
C97 C98 C93 110.41(18) . . ?
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
Ag1 P3 2.4182(6) . ?
Ag1 P2 2.4673(5) . ?
Ag1 S3 2.6529(5) . ?
Ag1 S2 2.9282(5) . ?
Cu1 S1 2.2028(6) . ?
Cu1 P1 2.2086(6) . ?
Cu1 S3 2.2624(6) . ?
P1 C47 1.860(2) . ?
P1 C53 1.862(2) . ?
P1 C41 1.864(2) . ?
P2 C67 1.853(2) . ?
P2 C61 1.853(2) . ?
P2 C73 1.854(2) . ?
P3 C81 1.844(2) . ?
P3 C93 1.851(2) . ?
P3 C87 1.864(2) . ?
S1 C30 1.731(2) . ?
S2 C10 1.791(2) . ?
S2 C30 1.792(2) . ?
S3 C10 1.751(2) . ?
C1 C9A 1.391(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.391(3) . ?
C2 C11 1.535(3) . ?
C3 C4 1.391(3) . ?
C4 C4A 1.385(3) . ?
C4A C9A 1.408(3) . ?
C4A C4B 1.456(3) . ?
C4B C5 1.387(3) . ?
C4B C8A 1.410(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.394(3) . ?
C7 C8 1.411(3) . ?
C7 C15 1.536(3) . ?
C8 C8A 1.396(3) . ?
C8A C9 1.491(3) . ?
C9 C10 1.363(3) . ?
C9 C9A 1.497(3) . ?
C11 C12 1.532(4) . ?
C11 C14 1.533(3) . ?
C11 C13 1.535(3) . ?
C15 C18 1.529(3) . ?
C15 C17 1.531(3) . ?
C15 C16 1.538(3) . ?
C21 C22 1.395(3) . ?
C21 C29A 1.396(3) . ?
C22 C23 1.395(4) . ?
C22 C31' 1.539(6) . ?
C22 C31 1.555(6) . ?
C23 C24 1.381(4) . ?
C24 C24A 1.390(3) . ?
C24A C29A 1.408(3) . ?
C24A C24B 1.455(3) . ?
C24B C25 1.386(3) . ?
C24B C28A 1.415(3) . ?
C25 C26 1.384(4) . ?
C26 C27 1.393(3) . ?
C27 C28 1.400(3) . ?
C27 C35 1.533(3) . ?
C28 C28A 1.396(3) . ?
C28A C29 1.486(3) . ?
C29 C30 1.382(3) . ?
C29 C29A 1.482(3) . ?
C31 C34 1.505(7) . ?
C31 C32 1.562(6) . ?
C31 C33 1.563(7) . ?
C31' C33' 1.515(8) . ?
C31' C34' 1.565(8) . ?
C31' C32' 1.634(8) . ?
C35 C38' 1.512(10) . ?
C35 C36 1.518(4) . ?
C35 C37 1.519(4) . ?
C35 C38 1.536(4) . ?
C35 C37' 1.548(9) . ?
C35 C36' 1.577(9) . ?
C41 C42 1.524(3) . ?
C41 C46 1.536(3) . ?
C42 C43 1.532(3) . ?
C43 C44 1.522(4) . ?
C44 C45 1.507(4) . ?
C45 C46 1.524(4) . ?
C47 C52 1.534(3) . ?
C47 C48 1.537(3) . ?
C48 C49 1.533(3) . ?
C49 C50 1.512(3) . ?
C50 C51 1.527(3) . ?
C51 C52 1.531(3) . ?
C53 C54 1.531(3) . ?
C53 C58 1.540(3) . ?
C54 C55 1.532(3) . ?
C55 C56 1.520(4) . ?
C56 C57 1.525(4) . ?
C57 C58 1.528(3) . ?
C61 C62 1.534(3) . ?
C61 C66 1.537(3) . ?
C62 C63 1.533(3) . ?
C63 C64 1.518(4) . ?
C64 C65 1.529(4) . ?
C65 C66 1.533(3) . ?
C67 C68 1.534(3) . ?
C67 C72 1.538(3) . ?
C68 C69 1.526(3) . ?
C69 C70 1.525(3) . ?
C70 C71 1.520(3) . ?
C71 C72 1.531(3) . ?
C73 C74 1.532(3) . ?
C73 C78 1.536(3) . ?
C74 C75 1.531(3) . ?
C75 C76 1.520(4) . ?
C76 C77 1.520(3) . ?
C77 C78 1.529(3) . ?
C81 C82 1.535(3) . ?
C81 C86 1.540(3) . ?
C82 C83 1.531(3) . ?
C83 C84 1.525(4) . ?
C84 C85 1.520(4) . ?
C85 C86 1.529(3) . ?
C87 C92 1.525(3) . ?
C87 C88 1.543(3) . ?
C88 C89 1.541(3) . ?
C89 C90 1.506(4) . ?
C90 C91 1.526(3) . ?
C91 C92 1.537(3) . ?
C93 C94 1.534(3) . ?
C93 C98 1.545(3) . ?
C94 C95 1.530(3) . ?
C95 C96 1.527(3) . ?
C96 C97 1.530(3) . ?
C97 C98 1.530(3) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 1.000 0.500 518.7 157.7
2 0.500 0.500 1.000 518.7 155.9
