#------------------------------------------------------------------------------
#$Date: 2017-03-05 06:29:39 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/95/7119540.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_7119540
loop_
_publ_author_name
'Tso, Ken Chi-Hang'
'Chan, Sharon Lai-Fung'
'Huang, Jie-Sheng'
'Che, Chi-Ming'
_publ_section_title
;
 Wheel-to-rhomboid isomerization as well as nitrene transfer catalysis of
 ruthenium-thiolate wheels.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2419
_journal_page_last               2422
_journal_paper_doi               10.1039/c6cc09903c
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety
'C176 H208 Ag O16 Ru8 S16, 6(C H Cl3), 2(O), Cl'
_chemical_formula_sum            'C182 H214 Ag Cl19 O18 Ru8 S16'
_chemical_formula_weight         4792.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-13 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                100.823(2)
_cell_angle_beta                 99.390(2)
_cell_angle_gamma                92.923(2)
_cell_formula_units_Z            1
_cell_length_a                   15.7927(7)
_cell_length_b                   18.7549(8)
_cell_length_c                   19.7968(9)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      4
_cell_volume                     5662.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70572
_diffrn_reflns_theta_full        66.37
_diffrn_reflns_theta_max         66.37
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    8.729
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.674
_refine_diff_density_min         -3.633
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.788
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         18418
_refine_ls_number_restraints     760
_refine_ls_restrained_S_all      2.117
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.1390
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3581
_refine_ls_wR_factor_ref         0.3798
_reflns_number_gt                15176
_reflns_number_total             18418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc09903c2.cif
_cod_data_source_block           ruthenium8
_cod_depositor_comments
'Adding full bibliography for 7119539--7119540.cif.'
_cod_database_code               7119540
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.15098(5) 0.69519(4) 0.60110(4) 0.0275(3) Uani 1 1 d . . .
Ru2 Ru 0.28518(5) 0.57205(5) 0.56778(4) 0.0285(3) Uani 1 1 d . . .
Ru3 Ru 0.26923(5) 0.34123(5) 0.50203(4) 0.0293(3) Uani 1 1 d . . .
Ru4 Ru 0.11053(5) 0.27368(5) 0.37884(4) 0.0355(3) Uani 1 1 d . . .
Ag1 Ag -0.03054(11) 0.53741(9) 0.53047(7) 0.0331(4) Uani 0.50 1 d P . .
S1 S 0.01456(16) 0.65705(15) 0.62844(12) 0.0271(6) Uani 1 1 d D . .
C1 C 0.0309(11) 0.6437(8) 0.7166(6) 0.0671(18) Uani 1 1 d D . .
C2 C 0.0551(11) 0.7007(9) 0.7717(6) 0.0671(18) Uani 1 1 d D . .
H2A H 0.0701 0.7477 0.7636 0.080 Uiso 1 1 calc R . .
C3 C 0.0576(11) 0.6900(8) 0.8396(6) 0.0671(18) Uani 1 1 d D . .
H3A H 0.0723 0.7304 0.8774 0.080 Uiso 1 1 calc R . .
C4 C 0.0390(11) 0.6213(8) 0.8532(6) 0.0671(18) Uani 1 1 d D . .
C5 C 0.0176(11) 0.5621(9) 0.7957(6) 0.0671(18) Uani 1 1 d D . .
H5A H 0.0043 0.5146 0.8033 0.080 Uiso 1 1 calc R . .
C6 C 0.0161(11) 0.5734(8) 0.7283(6) 0.0671(18) Uani 1 1 d D . .
H6A H 0.0048 0.5333 0.6900 0.080 Uiso 1 1 calc R . .
C7 C 0.0421(11) 0.6082(9) 0.9277(6) 0.0671(18) Uani 1 1 d D . .
C8 C 0.093(2) 0.5452(16) 0.9348(12) 0.183(9) Uani 1 1 d D . .
H8A H 0.0968 0.5358 0.9821 0.274 Uiso 1 1 calc R . .
H8B H 0.1514 0.5561 0.9260 0.274 Uiso 1 1 calc R . .
H8C H 0.0655 0.5022 0.9008 0.274 Uiso 1 1 calc R . .
C9 C -0.0553(15) 0.587(2) 0.9344(12) 0.183(9) Uani 1 1 d D . .
H9A H -0.0570 0.5787 0.9815 0.274 Uiso 1 1 calc R . .
H9B H -0.0782 0.5432 0.8999 0.274 Uiso 1 1 calc R . .
H9C H -0.0903 0.6276 0.9260 0.274 Uiso 1 1 calc R . .
C10 C 0.068(2) 0.6743(14) 0.9811(10) 0.183(9) Uani 1 1 d D . .
H10A H 0.0687 0.6629 1.0275 0.274 Uiso 1 1 calc R . .
H10B H 0.0268 0.7108 0.9738 0.274 Uiso 1 1 calc R . .
H10C H 0.1255 0.6937 0.9777 0.274 Uiso 1 1 calc R . .
S2 S 0.2867(2) 0.69949(17) 0.5591(2) 0.0540(10) Uani 1 1 d D . .
C11 C 0.3729(8) 0.7571(8) 0.6126(12) 0.101(3) Uani 1 1 d D . .
C12 C 0.4563(8) 0.7393(9) 0.6180(11) 0.101(3) Uani 1 1 d D . .
H12A H 0.4680 0.6939 0.5924 0.122 Uiso 1 1 calc R . .
C13 C 0.5242(9) 0.7851(9) 0.6597(12) 0.101(3) Uani 1 1 d D . .
H13A H 0.5813 0.7707 0.6634 0.122 Uiso 1 1 calc R . .
C14 C 0.5078(8) 0.8527(8) 0.6959(11) 0.101(3) Uani 1 1 d D . .
C15 C 0.4246(8) 0.8761(9) 0.6810(11) 0.101(3) Uani 1 1 d D . .
H15A H 0.4138 0.9244 0.7003 0.122 Uiso 1 1 calc R . .
C16 C 0.3580(9) 0.8289(8) 0.6380(12) 0.101(3) Uani 1 1 d D . .
H16A H 0.3027 0.8456 0.6261 0.122 Uiso 1 1 calc R . .
C17 C 0.5791(9) 0.9039(9) 0.7448(10) 0.101(3) Uani 1 1 d D . .
C18 C 0.5565(15) 0.9238(15) 0.8163(13) 0.220(14) Uani 1 1 d D . .
H18A H 0.6045 0.9541 0.8480 0.330 Uiso 1 1 calc R . .
H18B H 0.5451 0.8793 0.8337 0.330 Uiso 1 1 calc R . .
H18C H 0.5049 0.9508 0.8138 0.330 Uiso 1 1 calc R . .
C19 C 0.6649(12) 0.8629(13) 0.7541(16) 0.220(14) Uani 1 1 d D . .
H19A H 0.7108 0.8956 0.7861 0.330 Uiso 1 1 calc R . .
H19B H 0.6826 0.8483 0.7086 0.330 Uiso 1 1 calc R . .
H19C H 0.6542 0.8195 0.7734 0.330 Uiso 1 1 calc R . .
C20 C 0.6017(15) 0.9634(12) 0.7118(15) 0.220(14) Uani 1 1 d D . .
H20A H 0.6501 0.9947 0.7420 0.330 Uiso 1 1 calc R . .
H20B H 0.5521 0.9921 0.7042 0.330 Uiso 1 1 calc R . .
H20C H 0.6182 0.9437 0.6667 0.330 Uiso 1 1 calc R . .
S3 S 0.21157(17) 0.60744(15) 0.66639(13) 0.0317(6) Uani 1 1 d . . .
C21 C 0.2767(13) 0.6436(14) 0.7498(10) 0.103(3) Uani 1 1 d . . .
C22 C 0.2512(13) 0.6261(13) 0.8014(10) 0.103(3) Uani 1 1 d . . .
H22A H 0.1992 0.5961 0.7956 0.123 Uiso 1 1 calc R . .
C23 C 0.3026(13) 0.6526(14) 0.8707(10) 0.103(3) Uani 1 1 d . . .
H23A H 0.2905 0.6316 0.9086 0.123 Uiso 1 1 calc R . .
C24 C 0.3659(13) 0.7052(14) 0.8823(10) 0.103(3) Uani 1 1 d . A .
C25 C 0.3908(13) 0.7314(14) 0.8219(9) 0.103(3) Uani 1 1 d . . .
H25A H 0.4359 0.7689 0.8291 0.123 Uiso 1 1 calc R . .
C26 C 0.3475(13) 0.7005(13) 0.7527(10) 0.103(3) Uani 1 1 d . . .
H26A H 0.3623 0.7148 0.7123 0.123 Uiso 1 1 calc R . .
C27 C 0.4068(10) 0.7430(10) 0.9569(7) 0.103(3) Uani 1 1 d D . .
C28 C 0.415(2) 0.6894(15) 1.0045(17) 0.090(7) Uiso 0.50 1 d PD A 1
H28A H 0.4461 0.7137 1.0508 0.135 Uiso 0.50 1 calc PR A 1
H28B H 0.4468 0.6491 0.9853 0.135 Uiso 0.50 1 calc PR A 1
H28C H 0.3575 0.6704 1.0087 0.135 Uiso 0.50 1 calc PR A 1
C29 C 0.4961(13) 0.7763(18) 0.9602(19) 0.090(7) Uiso 0.50 1 d PD A 1
H29A H 0.5218 0.7966 1.0090 0.135 Uiso 0.50 1 calc PR A 1
H29B H 0.4936 0.8151 0.9333 0.135 Uiso 0.50 1 calc PR A 1
H29C H 0.5313 0.7388 0.9406 0.135 Uiso 0.50 1 calc PR A 1
C30 C 0.358(2) 0.8027(15) 0.9890(19) 0.090(7) Uiso 0.50 1 d PD A 1
H30A H 0.3883 0.8246 1.0361 0.135 Uiso 0.50 1 calc PR A 1
H30B H 0.3001 0.7827 0.9917 0.135 Uiso 0.50 1 calc PR A 1
H30C H 0.3526 0.8400 0.9603 0.135 Uiso 0.50 1 calc PR A 1
C28' C 0.349(2) 0.739(2) 1.0093(18) 0.108 Uiso 0.50 1 d PD A -2
H28D H 0.3803 0.7597 1.0564 0.135 Uiso 0.50 1 calc PR A -2
H28E H 0.3290 0.6879 1.0068 0.135 Uiso 0.50 1 calc PR A -2
H28F H 0.2988 0.7666 0.9989 0.135 Uiso 0.50 1 calc PR A -2
C29' C 0.417(2) 0.8217(13) 0.952(2) 0.108 Uiso 0.50 1 d PD A -2
H29D H 0.4421 0.8510 0.9980 0.135 Uiso 0.50 1 calc PR A -2
H29E H 0.3603 0.8380 0.9363 0.135 Uiso 0.50 1 calc PR A -2
H29F H 0.4547 0.8277 0.9185 0.135 Uiso 0.50 1 calc PR A -2
C30' C 0.4933(14) 0.725(2) 0.990(2) 0.108 Uiso 0.50 1 d PD A -2
H30D H 0.5079 0.7519 1.0378 0.135 Uiso 0.50 1 calc PR A -2
H30E H 0.5368 0.7380 0.9629 0.135 Uiso 0.50 1 calc PR A -2
H30F H 0.4918 0.6723 0.9891 0.135 Uiso 0.50 1 calc PR A -2
S4 S 0.13350(16) 0.58065(15) 0.50972(13) 0.0282(6) Uani 1 1 d D . .
C31 C 0.1220(7) 0.6083(9) 0.4271(6) 0.0512(14) Uani 1 1 d D . .
C32 C 0.0410(7) 0.6095(8) 0.3907(6) 0.0512(14) Uani 1 1 d D . .
H32A H -0.0075 0.5939 0.4086 0.061 Uiso 1 1 calc R . .
C33 C 0.0291(8) 0.6334(8) 0.3273(6) 0.0512(14) Uani 1 1 d D . .
H33A H -0.0279 0.6352 0.3037 0.061 Uiso 1 1 calc R . .
C34 C 0.0975(7) 0.6547(8) 0.2978(6) 0.0512(14) Uani 1 1 d D . .
C35 C 0.1797(7) 0.6537(8) 0.3365(6) 0.0512(14) Uani 1 1 d D . .
H35A H 0.2288 0.6693 0.3193 0.061 Uiso 1 1 calc R . .
C36 C 0.1906(8) 0.6306(8) 0.3991(6) 0.0512(14) Uani 1 1 d D . .
H36A H 0.2473 0.6300 0.4238 0.061 Uiso 1 1 calc R . .
C37 C 0.0845(8) 0.6882(8) 0.2329(6) 0.0512(14) Uani 1 1 d D . .
C38 C 0.1056(17) 0.7676(10) 0.2527(9) 0.125(6) Uani 1 1 d D . .
H38A H 0.0968 0.7889 0.2108 0.187 Uiso 1 1 calc R . .
H38B H 0.1658 0.7780 0.2760 0.187 Uiso 1 1 calc R . .
H38C H 0.0681 0.7889 0.2846 0.187 Uiso 1 1 calc R . .
C39 C 0.1467(14) 0.6520(13) 0.1829(9) 0.125(6) Uani 1 1 d D . .
H39A H 0.1384 0.6714 0.1398 0.187 Uiso 1 1 calc R . .
H39B H 0.1332 0.5991 0.1714 0.187 Uiso 1 1 calc R . .
H39C H 0.2067 0.6632 0.2066 0.187 Uiso 1 1 calc R . .
C40 C 0.0002(13) 0.6650(14) 0.1881(9) 0.125(6) Uani 1 1 d D . .
H40B H -0.0039 0.6867 0.1465 0.187 Uiso 1 1 calc R . .
H40C H -0.0455 0.6810 0.2140 0.187 Uiso 1 1 calc R . .
H40D H -0.0060 0.6117 0.1739 0.187 Uiso 1 1 calc R . .
S5 S 0.23881(16) 0.45051(14) 0.57655(12) 0.0249(6) Uani 1 1 d D . .
C41 C 0.2680(7) 0.4389(9) 0.6653(5) 0.0528(14) Uani 1 1 d D . .
C42 C 0.3494(7) 0.4278(9) 0.6940(6) 0.0528(14) Uani 1 1 d D . .
H42A H 0.3951 0.4315 0.6687 0.063 Uiso 1 1 calc R . .
C43 C 0.3665(8) 0.4109(9) 0.7606(6) 0.0528(14) Uani 1 1 d D . .
H43A H 0.4229 0.4009 0.7793 0.063 Uiso 1 1 calc R . .
C44 C 0.2998(7) 0.4086(9) 0.7999(6) 0.0528(14) Uani 1 1 d D . .
C45 C 0.2181(8) 0.4261(9) 0.7720(6) 0.0528(14) Uani 1 1 d D . .
H45A H 0.1736 0.4294 0.7991 0.063 Uiso 1 1 calc R . .
C46 C 0.2025(8) 0.4387(9) 0.7041(6) 0.0528(14) Uani 1 1 d D . .
H46A H 0.1461 0.4473 0.6841 0.063 Uiso 1 1 calc R . .
C47 C 0.3187(8) 0.3871(8) 0.8715(6) 0.0528(14) Uani 1 1 d D . .
C48 C 0.2411(11) 0.3879(16) 0.9073(10) 0.142(8) Uani 1 1 d D . .
H48A H 0.2569 0.3738 0.9527 0.214 Uiso 1 1 calc R . .
H48B H 0.1948 0.3535 0.8782 0.214 Uiso 1 1 calc R . .
H48C H 0.2215 0.4370 0.9145 0.214 Uiso 1 1 calc R . .
C49 C 0.3418(14) 0.3051(11) 0.8606(10) 0.142(8) Uani 1 1 d D . .
H49A H 0.3564 0.2912 0.9062 0.214 Uiso 1 1 calc R . .
H49B H 0.3911 0.2998 0.8363 0.214 Uiso 1 1 calc R . .
H49C H 0.2921 0.2734 0.8327 0.214 Uiso 1 1 calc R . .
C50 C 0.3957(13) 0.4299(15) 0.9136(10) 0.142(8) Uani 1 1 d D . .
H50A H 0.4085 0.4149 0.9588 0.214 Uiso 1 1 calc R . .
H50B H 0.3858 0.4817 0.9212 0.214 Uiso 1 1 calc R . .
H50C H 0.4446 0.4218 0.8891 0.214 Uiso 1 1 calc R . .
S6 S 0.25517(19) 0.23971(19) 0.40508(19) 0.0524(10) Uani 1 1 d D . .
C51 C 0.2629(11) 0.1507(7) 0.4268(12) 0.115(4) Uani 1 1 d D . .
C52 C 0.2122(11) 0.0916(7) 0.3848(12) 0.115(4) Uani 1 1 d D . .
H52A H 0.1683 0.0985 0.3482 0.138 Uiso 1 1 calc R . .
C53 C 0.2261(11) 0.0211(8) 0.3966(11) 0.115(4) Uani 1 1 d D . .
H53A H 0.1900 -0.0188 0.3675 0.138 Uiso 1 1 calc R . .
C54 C 0.2902(11) 0.0063(7) 0.4491(11) 0.115(4) Uani 1 1 d D . .
C55 C 0.3453(11) 0.0676(7) 0.4853(12) 0.115(4) Uani 1 1 d D . .
H55A H 0.3915 0.0613 0.5204 0.138 Uiso 1 1 calc R . .
C56 C 0.3349(11) 0.1377(8) 0.4718(12) 0.115(4) Uani 1 1 d D . .
H56A H 0.3774 0.1764 0.4935 0.138 Uiso 1 1 calc R . .
C57 C 0.3030(10) -0.0695(7) 0.4682(11) 0.115(4) Uani 1 1 d D . .
C58 C 0.3951(13) -0.0759(14) 0.4936(17) 0.157(8) Uani 1 1 d D . .
H58A H 0.4019 -0.1231 0.5073 0.235 Uiso 1 1 calc R . .
H58B H 0.4165 -0.0367 0.5340 0.235 Uiso 1 1 calc R . .
H58C H 0.4279 -0.0722 0.4563 0.235 Uiso 1 1 calc R . .
C59 C 0.2635(18) -0.0732(14) 0.5389(15) 0.157(8) Uani 1 1 d D . .
H59A H 0.2724 -0.1206 0.5518 0.235 Uiso 1 1 calc R . .
H59B H 0.2017 -0.0670 0.5302 0.235 Uiso 1 1 calc R . .
H59C H 0.2927 -0.0343 0.5771 0.235 Uiso 1 1 calc R . .
C60 C 0.2434(17) -0.1247(12) 0.4224(15) 0.157(8) Uani 1 1 d D . .
H60A H 0.2501 -0.1713 0.4375 0.235 Uiso 1 1 calc R . .
H60B H 0.2550 -0.1295 0.3746 0.235 Uiso 1 1 calc R . .
H60C H 0.1845 -0.1113 0.4236 0.235 Uiso 1 1 calc R . .
S7 S 0.19119(17) 0.39446(17) 0.40990(12) 0.0329(6) Uani 1 1 d D . .
C61 C 0.2450(8) 0.4080(9) 0.3395(6) 0.0633(18) Uani 1 1 d D . .
C62 C 0.2095(8) 0.4524(9) 0.2980(6) 0.0633(18) Uani 1 1 d D . .
H62A H 0.1594 0.4751 0.3084 0.076 Uiso 1 1 calc R . .
C63 C 0.2438(8) 0.4660(9) 0.2407(6) 0.0633(18) Uani 1 1 d D . .
H63A H 0.2199 0.4999 0.2143 0.076 Uiso 1 1 calc R . .
C64 C 0.3146(8) 0.4290(8) 0.2225(6) 0.0633(18) Uani 1 1 d D . .
C65 C 0.3483(8) 0.3806(9) 0.2641(6) 0.0633(18) Uani 1 1 d D . .
H65A H 0.3940 0.3529 0.2513 0.076 Uiso 1 1 calc R . .
C66 C 0.3157(8) 0.3727(9) 0.3235(6) 0.0633(18) Uani 1 1 d D . .
H66A H 0.3423 0.3429 0.3533 0.076 Uiso 1 1 calc R . .
C67 C 0.3535(8) 0.4341(9) 0.1576(6) 0.0633(18) Uani 1 1 d D . .
C68 C 0.4499(11) 0.4379(17) 0.1727(11) 0.145(7) Uani 1 1 d D . .
H68A H 0.4725 0.4399 0.1297 0.218 Uiso 1 1 calc R . .
H68B H 0.4683 0.3947 0.1903 0.218 Uiso 1 1 calc R . .
H68C H 0.4721 0.4817 0.2080 0.218 Uiso 1 1 calc R . .
C69 C 0.3295(17) 0.3558(13) 0.1054(10) 0.145(7) Uani 1 1 d D . .
H69A H 0.3521 0.3566 0.0622 0.218 Uiso 1 1 calc R . .
H69B H 0.2668 0.3455 0.0944 0.218 Uiso 1 1 calc R . .
H69C H 0.3552 0.3179 0.1280 0.218 Uiso 1 1 calc R . .
C70 C 0.3124(15) 0.4831(14) 0.1176(10) 0.145(7) Uani 1 1 d D . .
H70A H 0.3384 0.4827 0.0759 0.218 Uiso 1 1 calc R . .
H70B H 0.3199 0.5325 0.1460 0.218 Uiso 1 1 calc R . .
H70C H 0.2508 0.4676 0.1035 0.218 Uiso 1 1 calc R . .
S8 S 0.11843(17) 0.30177(14) 0.50493(13) 0.0288(6) Uani 1 1 d D . .
C71 C 0.1201(12) 0.2281(7) 0.5508(8) 0.085(3) Uani 1 1 d D . .
C72 C 0.1405(12) 0.2478(8) 0.6221(8) 0.085(3) Uani 1 1 d D . .
H72A H 0.1579 0.2975 0.6426 0.102 Uiso 1 1 calc R . .
C73 C 0.1366(12) 0.1979(7) 0.6656(9) 0.085(3) Uani 1 1 d D . .
H73A H 0.1494 0.2138 0.7149 0.102 Uiso 1 1 calc R . .
C74 C 0.1135(12) 0.1242(7) 0.6361(8) 0.085(3) Uani 1 1 d D . .
C75 C 0.1051(12) 0.1033(8) 0.5629(8) 0.085(3) Uani 1 1 d D . .
H75A H 0.1004 0.0529 0.5421 0.102 Uiso 1 1 calc R . .
C76 C 0.1036(12) 0.1551(7) 0.5197(9) 0.085(3) Uani 1 1 d D . .
H76A H 0.0916 0.1403 0.4703 0.102 Uiso 1 1 calc R . .
C77 C 0.1015(11) 0.0681(9) 0.6827(10) 0.085(3) Uani 1 1 d D . .
C78 C 0.0095(14) 0.0424(15) 0.6751(19) 0.212(13) Uani 1 1 d D . .
H78A H 0.0036 0.0080 0.7061 0.318 Uiso 1 1 calc R . .
H78B H -0.0122 0.0180 0.6266 0.318 Uiso 1 1 calc R . .
H78C H -0.0238 0.0841 0.6876 0.318 Uiso 1 1 calc R . .
C79 C 0.1506(19) -0.0008(12) 0.6542(17) 0.212(13) Uani 1 1 d D . .
H79A H 0.1468 -0.0373 0.6834 0.318 Uiso 1 1 calc R . .
H79B H 0.2113 0.0147 0.6560 0.318 Uiso 1 1 calc R . .
H79C H 0.1239 -0.0220 0.6059 0.318 Uiso 1 1 calc R . .
C80 C 0.147(2) 0.0983(13) 0.7530(12) 0.212(13) Uani 1 1 d D . .
H80A H 0.1408 0.0629 0.7830 0.318 Uiso 1 1 calc R . .
H80B H 0.1221 0.1432 0.7715 0.318 Uiso 1 1 calc R . .
H80C H 0.2079 0.1090 0.7521 0.318 Uiso 1 1 calc R . .
O1 O 0.0842(5) 0.7901(5) 0.5000(5) 0.0412(16) Uani 1 1 d U . .
O2 O 0.1867(6) 0.8250(5) 0.7189(6) 0.061(2) Uani 1 1 d U . .
O3 O 0.4574(5) 0.5710(5) 0.6547(4) 0.0448(17) Uani 1 1 d U . .
O4 O 0.3693(5) 0.5273(5) 0.4429(4) 0.0413(17) Uani 1 1 d U . .
O5 O 0.3375(6) 0.2615(5) 0.6164(6) 0.057(2) Uani 1 1 d U . .
O6 O 0.4496(5) 0.3956(5) 0.4945(5) 0.0481(19) Uani 1 1 d U . .
O7 O 0.1359(7) 0.2599(7) 0.2278(5) 0.073(3) Uani 1 1 d U . .
O8 O -0.0077(6) 0.1348(5) 0.3434(6) 0.057(2) Uani 1 1 d U . .
C100 C 0.1045(8) 0.7548(7) 0.5374(7) 0.0412(16) Uani 1 1 d U . .
C200 C 0.1757(10) 0.7762(8) 0.6736(8) 0.061(2) Uani 1 1 d U . .
C300 C 0.3928(8) 0.5708(8) 0.6233(7) 0.0448(17) Uani 1 1 d U . .
C400 C 0.3358(8) 0.5430(7) 0.4864(6) 0.0413(17) Uani 1 1 d U . .
C500 C 0.3128(9) 0.2907(8) 0.5757(9) 0.057(2) Uani 1 1 d U . .
C600 C 0.3821(8) 0.3746(8) 0.4966(7) 0.0481(19) Uani 1 1 d U . .
C700 C 0.1248(10) 0.2645(11) 0.2855(8) 0.073(3) Uani 1 1 d U . .
C800 C 0.0411(9) 0.1855(7) 0.3603(9) 0.057(2) Uani 1 1 d U . .
C1S C 0.1499(4) 0.9233(5) 0.1180(4) 0.120(9) Uiso 1 1 d D . .
H1SA H 0.1502 0.9549 0.0826 0.144 Uiso 0.50 1 calc PRD B 1
Cl1S Cl 0.1442(13) 0.9691(7) 0.1972(5) 0.225(5) Uiso 0.50 1 d PD C 1
Cl2S Cl 0.0676(9) 0.8602(8) 0.0987(9) 0.225(5) Uiso 0.50 1 d PD C 1
Cl3S Cl 0.2372(8) 0.8781(10) 0.1288(10) 0.225(5) Uiso 0.50 1 d PD C 1
H1SB H 0.1035 0.9456 0.1073 0.270 Uiso 0.50 1 d PD D -2
Cl4S Cl 0.2415(5) 0.9519(11) 0.0939(10) 0.225(5) Uiso 0.50 1 d PD C -2
Cl5S Cl 0.1443(13) 0.8322(4) 0.0857(10) 0.225(5) Uiso 0.50 1 d PD C -2
Cl6S Cl 0.1841(11) 0.9259(11) 0.2046(5) 0.225(5) Uiso 0.50 1 d PD C -2
C2S C 0.4606(6) 0.6765(7) 0.3227(7) 0.259(4) Uani 1 1 d DU . .
H2SA H 0.5232 0.6789 0.3197 0.310 Uiso 1 1 calc RD . .
Cl7S Cl 0.4015(8) 0.7161(7) 0.2654(7) 0.259(4) Uani 1 1 d DU . .
Cl8S Cl 0.4404(8) 0.7164(7) 0.4000(7) 0.259(4) Uani 1 1 d DU . .
Cl9S Cl 0.4151(8) 0.5922(6) 0.3092(8) 0.259(4) Uani 1 1 d DU . .
C3S C 0.1607(8) 0.1534(7) 1.0060(6) 0.168(6) Uani 0.50 1 d PDU . .
H3SA H 0.1240 0.1062 0.9905 0.202 Uiso 0.50 1 calc PRD . .
Cl10 Cl 0.2646(8) 0.1432(7) 1.0288(8) 0.168(6) Uani 0.50 1 d PDU . .
Cl11 Cl 0.1559(10) 0.2040(10) 0.9453(5) 0.229(10) Uani 0.50 1 d PDU . .
Cl12 Cl 0.1348(7) 0.2070(7) 1.0749(4) 0.124(5) Uani 0.50 1 d PDU . .
C4S C 0.3307(7) 0.0231(7) 0.8984(6) 0.116(4) Uani 0.50 1 d PDU . .
H4SA H 0.2779 0.0391 0.9167 0.139 Uiso 0.50 1 calc PRD . .
Cl13 Cl 0.3125(6) -0.0532(6) 0.8382(5) 0.116(4) Uani 0.50 1 d PDU . .
Cl14 Cl 0.3758(10) 0.0840(6) 0.8612(8) 0.167(6) Uani 0.50 1 d PDU . .
Cl15 Cl 0.4086(8) 0.0077(8) 0.9599(5) 0.162(6) Uani 0.50 1 d PDU . .
Cl1 Cl -0.049(2) 1.0911(14) 0.1832(8) 0.141(13) Uani 0.25 1 d P . .
Cl2 Cl -0.0476(10) 1.0050(8) 0.0579(6) 0.055(4) Uani 0.25 1 d P E 1
O1W O 0.5226(15) 0.1213(15) 0.8187(11) 0.089(9) Uani 0.50 1 d P . .
O2W O 0.3802(17) 0.143(2) 0.715(2) 0.17(2) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C200 Ru1 C100 90.9(7) . .
C200 Ru1 S1 95.9(5) . .
C100 Ru1 S1 95.8(4) . .
C200 Ru1 S3 96.9(5) . .
C100 Ru1 S3 171.7(4) . .
S1 Ru1 S3 86.27(10) . .
C200 Ru1 S2 98.1(5) . .
C100 Ru1 S2 90.2(4) . .
S1 Ru1 S2 164.67(11) . .
S3 Ru1 S2 85.90(12) . .
C200 Ru1 S4 173.3(5) . .
C100 Ru1 S4 94.6(4) . .
S1 Ru1 S4 87.44(9) . .
S3 Ru1 S4 77.44(9) . .
S2 Ru1 S4 78.00(11) . .
C300 Ru2 C400 89.1(6) . .
C300 Ru2 S5 93.2(4) . .
C400 Ru2 S5 95.4(4) . .
C300 Ru2 S2 101.0(4) . .
C400 Ru2 S2 94.6(4) . .
S5 Ru2 S2 162.79(10) . .
C300 Ru2 S3 94.6(4) . .
C400 Ru2 S3 176.3(4) . .
S5 Ru2 S3 83.65(9) . .
S2 Ru2 S3 85.46(11) . .
C300 Ru2 S4 171.6(4) . .
C400 Ru2 S4 99.3(4) . .
S5 Ru2 S4 86.69(9) . .
S2 Ru2 S4 77.90(11) . .
S3 Ru2 S4 77.07(9) . .
C600 Ru3 C500 91.0(6) . .
C600 Ru3 S5 96.0(4) . .
C500 Ru3 S5 97.0(5) . .
C600 Ru3 S6 95.8(4) . .
C500 Ru3 S6 97.9(5) . .
S5 Ru3 S6 160.81(11) . .
C600 Ru3 S7 98.6(5) . .
C500 Ru3 S7 170.4(4) . .
S5 Ru3 S7 83.34(9) . .
S6 Ru3 S7 79.97(12) . .
C600 Ru3 S8 177.0(5) . .
C500 Ru3 S8 92.0(4) . .
S5 Ru3 S8 83.21(9) . .
S6 Ru3 S8 84.23(10) . .
S7 Ru3 S8 78.43(9) . .
C700 Ru4 C800 92.9(7) . .
C700 Ru4 S6 88.0(6) . .
C800 Ru4 S6 104.6(4) . .
C700 Ru4 S1 97.3(6) . 2_566
C800 Ru4 S1 91.5(4) . 2_566
S6 Ru4 S1 162.76(10) . 2_566
C700 Ru4 S8 168.5(5) . .
C800 Ru4 S8 97.8(5) . .
S6 Ru4 S8 85.15(11) . .
S1 Ru4 S8 86.73(9) 2_566 .
C700 Ru4 S7 91.1(5) . .
C800 Ru4 S7 174.4(4) . .
S6 Ru4 S7 79.49(11) . .
S1 Ru4 S7 84.01(10) 2_566 .
S8 Ru4 S7 78.59(9) . .
Ag1 Ag1 S4 72.73(10) 2_566 2_566
Ag1 Ag1 S1 137.12(13) 2_566 .
S4 Ag1 S1 145.15(10) 2_566 .
Ag1 Ag1 S4 62.52(10) 2_566 .
S4 Ag1 S4 135.25(8) 2_566 .
S1 Ag1 S4 77.16(9) . .
C1 S1 Ru1 108.9(6) . .
C1 S1 Ru4 103.3(6) . 2_566
Ru1 S1 Ru4 124.36(12) . 2_566
C1 S1 Ag1 115.7(5) . .
Ru1 S1 Ag1 100.49(9) . .
Ru4 S1 Ag1 104.76(10) 2_566 .
C2 C1 C6 120.1(11) . .
C2 C1 S1 121.4(10) . .
C6 C1 S1 118.4(9) . .
C1 C2 C3 120.0(13) . .
C4 C3 C2 121.4(13) . .
C3 C4 C5 118.0(11) . .
C3 C4 C7 122.2(11) . .
C5 C4 C7 119.8(12) . .
C6 C5 C4 120.0(13) . .
C5 C6 C1 120.2(13) . .
C10 C7 C8 116.4(18) . .
C10 C7 C4 112.9(13) . .
C8 C7 C4 107.6(13) . .
C10 C7 C9 103.9(16) . .
C8 C7 C9 109.4(18) . .
C4 C7 C9 106.1(12) . .
C11 S2 Ru1 117.4(6) . .
C11 S2 Ru2 115.8(7) . .
Ru1 S2 Ru2 84.49(10) . .
C12 C11 C16 118.3(12) . .
C12 C11 S2 122.4(11) . .
C16 C11 S2 117.9(11) . .
C11 C12 C13 122.3(13) . .
C12 C13 C14 119.2(13) . .
C13 C14 C15 118.2(13) . .
C13 C14 C17 121.5(12) . .
C15 C14 C17 120.0(12) . .
C16 C15 C14 120.4(13) . .
C11 C16 C15 119.6(14) . .
C20 C17 C18 117.2(16) . .
C20 C17 C14 109.5(16) . .
C18 C17 C14 110.3(13) . .
C20 C17 C19 104.0(15) . .
C18 C17 C19 106.1(17) . .
C14 C17 C19 109.4(13) . .
C21 S3 Ru1 116.4(9) . .
C21 S3 Ru2 117.5(8) . .
Ru1 S3 Ru2 84.44(9) . .
C22 C21 C26 125.6(16) . .
C22 C21 S3 116.3(17) . .
C26 C21 S3 117.4(17) . .
C21 C22 C23 119(2) . .
C24 C23 C22 122(2) . .
C23 C24 C25 118.6(16) . .
C23 C24 C27 121(2) . .
C25 C24 C27 120.3(19) . .
C26 C25 C24 120(2) . .
C25 C26 C21 114(2) . .
C30 C27 C28 106.7(5) . .
C30 C27 C30' 125(2) . .
C28 C27 C30' 58.9(16) . .
C30 C27 C29 106.4(5) . .
C28 C27 C29 106.3(5) . .
C30' C27 C29 48.0(16) . .
C30 C27 C29' 53.5(15) . .
C28 C27 C29' 146(2) . .
C30' C27 C29' 106.3(5) . .
C29 C27 C29' 62.4(16) . .
C30 C27 C28' 53.0(15) . .
C28 C27 C28' 57.3(15) . .
C30' C27 C28' 106.2(5) . .
C29 C27 C28' 135(2) . .
C29' C27 C28' 105.9(5) . .
C30 C27 C24 114.4(19) . .
C28 C27 C24 111(2) . .
C30' C27 C24 121(2) . .
C29 C27 C24 111.7(19) . .
C29' C27 C24 103(2) . .
C28' C27 C24 113(2) . .
C31 S4 Ru1 106.5(5) . .
C31 S4 Ru2 115.7(4) . .
Ru1 S4 Ru2 81.16(8) . .
C31 S4 Ag1 97.3(4) . 2_566
Ru1 S4 Ag1 138.21(11) . 2_566
Ru2 S4 Ag1 118.70(11) . 2_566
C31 S4 Ag1 107.8(4) . .
Ru1 S4 Ag1 94.62(9) . .
Ru2 S4 Ag1 135.68(10) . .
C32 C31 C36 117.9(10) . .
C32 C31 S4 118.6(8) . .
C36 C31 S4 123.5(8) . .
C31 C32 C33 120.4(10) . .
C34 C33 C32 122.3(11) . .
C33 C34 C35 116.1(9) . .
C33 C34 C37 122.2(10) . .
C35 C34 C37 121.1(9) . .
C36 C35 C34 121.0(10) . .
C35 C36 C31 122.2(11) . .
C40 C37 C38 115.0(15) . .
C40 C37 C34 112.8(11) . .
C38 C37 C34 109.9(11) . .
C40 C37 C39 100.4(13) . .
C38 C37 C39 110.4(14) . .
C34 C37 C39 107.6(11) . .
C41 S5 Ru3 107.2(5) . .
C41 S5 Ru2 109.8(5) . .
Ru3 S5 Ru2 124.59(11) . .
C42 C41 C46 119.8(10) . .
C42 C41 S5 123.2(9) . .
C46 C41 S5 117.0(8) . .
C41 C42 C43 120.6(11) . .
C42 C43 C44 120.0(10) . .
C45 C44 C43 118.6(10) . .
C45 C44 C47 122.0(10) . .
C43 C44 C47 119.4(10) . .
C46 C45 C44 119.5(11) . .
C41 C46 C45 121.1(11) . .
C50 C47 C48 114.6(15) . .
C50 C47 C44 109.8(11) . .
C48 C47 C44 113.1(10) . .
C50 C47 C49 105.7(14) . .
C48 C47 C49 104.5(15) . .
C44 C47 C49 108.6(11) . .
C51 S6 Ru4 114.6(6) . .
C51 S6 Ru3 116.3(7) . .
Ru4 S6 Ru3 83.92(10) . .
C52 C51 C56 118.2(12) . .
C52 C51 S6 119.7(12) . .
C56 C51 S6 119.4(11) . .
C51 C52 C53 119.6(14) . .
C54 C53 C52 123.6(13) . .
C53 C54 C55 114.2(12) . .
C53 C54 C57 125.5(12) . .
C55 C54 C57 120.3(12) . .
C56 C55 C54 122.7(13) . .
C51 C56 C55 120.4(13) . .
C60 C57 C58 126.5(18) . .
C60 C57 C54 111.1(14) . .
C58 C57 C54 110.3(14) . .
C60 C57 C59 96.6(16) . .
C58 C57 C59 100.5(16) . .
C54 C57 C59 109.1(15) . .
C61 S7 Ru3 117.9(4) . .
C61 S7 Ru4 109.2(5) . .
Ru3 S7 Ru4 82.22(10) . .
C62 C61 C66 119.4(11) . .
C62 C61 S7 116.7(9) . .
C66 C61 S7 123.7(10) . .
C61 C62 C63 122.3(13) . .
C62 C63 C64 119.0(13) . .
C63 C64 C65 118.0(10) . .
C63 C64 C67 124.2(11) . .
C65 C64 C67 117.7(11) . .
C66 C65 C64 120.8(12) . .
C61 C66 C65 120.2(13) . .
C70 C67 C68 118.9(16) . .
C70 C67 C64 113.2(13) . .
C68 C67 C64 111.7(11) . .
C70 C67 C69 102.9(14) . .
C68 C67 C69 102.0(15) . .
C64 C67 C69 106.2(12) . .
C71 S8 Ru4 118.5(6) . .
C71 S8 Ru3 107.6(6) . .
Ru4 S8 Ru3 82.02(8) . .
C72 C71 C76 119.5(12) . .
C72 C71 S8 115.4(10) . .
C76 C71 S8 125.1(11) . .
C71 C72 C73 122.5(14) . .
C72 C73 C74 119.5(14) . .
C73 C74 C75 117.1(12) . .
C73 C74 C77 121.0(13) . .
C75 C74 C77 121.9(12) . .
C76 C75 C74 121.7(14) . .
C71 C76 C75 118.7(14) . .
C80 C77 C78 116.8(19) . .
C80 C77 C74 108.4(13) . .
C78 C77 C74 111.2(13) . .
C80 C77 C79 106.2(16) . .
C78 C77 C79 107.1(16) . .
C74 C77 C79 106.4(14) . .
O1 C100 Ru1 174.5(11) . .
O2 C200 Ru1 176.3(15) . .
O3 C300 Ru2 177.8(12) . .
O4 C400 Ru2 175.6(11) . .
O5 C500 Ru3 179.0(16) . .
O6 C600 Ru3 178.5(13) . .
O7 C700 Ru4 178.2(13) . .
O8 C800 Ru4 172.0(15) . .
Cl2S C1S Cl1S 105.0(4) . .
Cl2S C1S Cl3S 105.2(4) . .
Cl1S C1S Cl3S 105.0(4) . .
Cl2S C1S Cl4S 144.8(9) . .
Cl1S C1S Cl4S 109.6(9) . .
Cl1S C1S Cl5S 130.9(8) . .
Cl4S C1S Cl5S 101.1(4) . .
Cl2S C1S Cl6S 102.2(8) . .
Cl4S C1S Cl6S 101.2(4) . .
Cl5S C1S Cl6S 100.8(4) . .
Cl7S C2S Cl9S 105.2(9) . .
Cl7S C2S Cl8S 105.0(9) . .
Cl9S C2S Cl8S 104.8(10) . .
Cl12 C3S Cl11 104.9(4) . .
Cl12 C3S Cl10 104.9(4) . .
Cl11 C3S Cl10 105.3(4) . .
Cl15 C4S Cl13 105.7(4) . .
Cl15 C4S Cl14 104.8(4) . .
Cl13 C4S Cl14 105.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C200 1.859(15) .
Ru1 C100 1.921(12) .
Ru1 S1 2.411(2) .
Ru1 S3 2.419(3) .
Ru1 S2 2.425(3) .
Ru1 S4 2.506(3) .
Ru2 C300 1.871(13) .
Ru2 C400 1.915(13) .
Ru2 S5 2.405(3) .
Ru2 S2 2.428(3) .
Ru2 S3 2.436(3) .
Ru2 S4 2.509(3) .
Ru3 C600 1.886(13) .
Ru3 C500 1.939(15) .
Ru3 S5 2.409(3) .
Ru3 S6 2.409(3) .
Ru3 S7 2.433(3) .
Ru3 S8 2.471(3) .
Ru4 C700 1.875(15) .
Ru4 C800 1.877(14) .
Ru4 S6 2.404(3) .
Ru4 S1 2.419(3) 2_566
Ru4 S8 2.433(3) .
Ru4 S7 2.461(3) .
Ag1 Ag1 2.058(4) 2_566
Ag1 S4 2.594(3) 2_566
Ag1 S1 2.656(3) .
Ag1 S4 2.792(3) .
S1 C1 1.788(11) .
S1 Ru4 2.419(3) 2_566
C1 C2 1.364(15) .
C1 C6 1.396(15) .
C2 C3 1.391(13) .
C3 C4 1.391(15) .
C4 C5 1.416(15) .
C4 C7 1.534(13) .
C5 C6 1.388(13) .
C7 C10 1.462(19) .
C7 C8 1.479(18) .
C7 C9 1.599(19) .
S2 C11 1.760(13) .
C11 C12 1.367(15) .
C11 C16 1.391(15) .
C12 C13 1.386(15) .
C13 C14 1.393(15) .
C14 C15 1.410(15) .
C14 C17 1.521(14) .
C15 C16 1.395(15) .
C17 C20 1.454(19) .
C17 C18 1.499(18) .
C17 C19 1.594(19) .
S3 C21 1.788(16) .
C21 C22 1.25(3) .
C21 C26 1.49(3) .
C22 C23 1.46(2) .
C23 C24 1.33(3) .
C24 C25 1.48(3) .
C24 C27 1.533(18) .
C25 C26 1.426(19) .
C27 C30 1.498(5) .
C27 C28 1.497(5) .
C27 C30' 1.498(5) .
C27 C29 1.500(5) .
C27 C29' 1.501(5) .
C27 C28' 1.502(5) .
S4 C31 1.791(10) .
S4 Ag1 2.594(3) 2_566
C31 C32 1.366(13) .
C31 C36 1.375(13) .
C32 C33 1.398(13) .
C33 C34 1.383(13) .
C34 C35 1.399(13) .
C34 C37 1.523(13) .
C35 C36 1.377(13) .
C37 C40 1.470(17) .
C37 C38 1.474(17) .
C37 C39 1.593(18) .
S5 C41 1.799(10) .
C41 C42 1.361(13) .
C41 C46 1.386(13) .
C42 C43 1.399(13) .
C43 C44 1.411(13) .
C44 C45 1.399(13) .
C44 C47 1.534(12) .
C45 C46 1.392(12) .
C47 C50 1.463(17) .
C47 C48 1.512(16) .
C47 C49 1.582(19) .
S6 C51 1.805(14) .
C51 C52 1.381(15) .
C51 C56 1.388(15) .
C52 C53 1.407(15) .
C53 C54 1.405(15) .
C54 C55 1.407(15) .
C54 C57 1.554(15) .
C55 C56 1.401(16) .
C57 C60 1.432(18) .
C57 C58 1.478(18) .
C57 C59 1.63(2) .
S7 C61 1.797(10) .
C61 C62 1.355(15) .
C61 C66 1.378(15) .
C62 C63 1.394(13) .
C63 C64 1.406(14) .
C64 C65 1.404(15) .
C64 C67 1.528(12) .
C65 C66 1.388(13) .
C67 C70 1.435(18) .
C67 C68 1.499(17) .
C67 C69 1.617(19) .
S8 C71 1.789(11) .
C71 C72 1.369(16) .
C71 C76 1.384(15) .
C72 C73 1.392(14) .
C73 C74 1.401(15) .
C74 C75 1.412(16) .
C74 C77 1.546(14) .
C75 C76 1.408(14) .
C77 C80 1.452(19) .
C77 C78 1.482(18) .
C77 C79 1.60(2) .
O1 C100 1.103(14) .
O2 C200 1.139(17) .
O3 C300 1.105(15) .
O4 C400 1.085(14) .
O5 C500 1.088(17) .
O6 C600 1.128(15) .
O7 C700 1.172(18) .
O8 C800 1.154(16) .
C1S Cl2S 1.658(4) .
C1S Cl1S 1.658(4) .
C1S Cl3S 1.662(4) .
C1S Cl4S 1.689(5) .
C1S Cl5S 1.700(5) .
C1S Cl6S 1.702(5) .
C2S Cl7S 1.659(5) .
C2S Cl9S 1.659(5) .
C2S Cl8S 1.659(5) .
C3S Cl12 1.659(5) .
C3S Cl11 1.659(5) .
C3S Cl10 1.660(5) .
C4S Cl15 1.660(5) .
C4S Cl13 1.660(5) .
C4S Cl14 1.661(5) .
