#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051771.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_7051771
loop_
_publ_author_name
'Wei, Qiao-Hua'
'Argent, Stephen P.'
'Adams, Harry'
'Ward, Michael D.'
_publ_section_title
;
 Post-coordination functionalisation of pyrazolyl-based ligands as a
 route to polynuclear complexes based on an inert RuIIN6 core
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              73
_journal_paper_doi               10.1039/b708572a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C92 H84 Ag2 Cl4 N24 O19 Ru'
_chemical_formula_weight         2288.44
_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                 98.756(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.736(4)
_cell_length_b                   14.284(2)
_cell_length_c                   21.992(3)
_cell_measurement_temperature    100(2)
_cell_volume                     9543(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64337
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         8394
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1113P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1943
_reflns_number_gt                5551
_reflns_number_total             8394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708572a.txt
_cod_data_source_block           RuAg2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7051771
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
Ru1 Ru 0.0000 0.70246(4) 0.2500 0.0312(2) Uani 1 2 d S . .
Ag1 Ag 0.27487(2) 0.85257(5) 0.34272(3) 0.0771(3) Uani 1 1 d . . .
Cl1 Cl 0.15187(7) 0.37704(15) 0.49450(9) 0.0731(6) Uani 1 1 d . . .
Cl2 Cl 0.10878(6) 0.88595(14) 0.58064(8) 0.0629(5) Uani 1 1 d . . .
O1 O 0.1700(3) 0.3003(6) 0.5223(6) 0.199(6) Uani 1 1 d . . .
O2 O 0.1147(2) 0.3592(4) 0.4510(3) 0.114(3) Uani 1 1 d . . .
O3 O 0.1421(3) 0.4239(10) 0.5440(4) 0.217(6) Uani 1 1 d . . .
O4 O 0.1804(2) 0.4323(5) 0.4684(3) 0.118(2) Uani 1 1 d . . .
O5 O 0.1033(3) 0.9666(6) 0.5446(5) 0.174(4) Uani 1 1 d . . .
O6 O 0.15516(15) 0.8689(4) 0.6004(2) 0.0728(15) Uani 1 1 d . . .
O7 O 0.0914(2) 0.8077(5) 0.5466(3) 0.110(2) Uani 1 1 d . . .
O8 O 0.08690(19) 0.8975(5) 0.6318(3) 0.0913(18) Uani 1 1 d . . .
N1 N 0.3212(2) 0.8162(4) 0.2778(3) 0.0680(17) Uani 1 1 d . . .
C2 C 0.3066(2) 0.8219(5) 0.2164(4) 0.0576(19) Uani 1 1 d . . .
C3 C 0.3331(3) 0.7995(5) 0.1737(4) 0.068(2) Uani 1 1 d . . .
H3A H 0.3225 0.8055 0.1310 0.082 Uiso 1 1 calc R . .
C4 C 0.3757(3) 0.7682(5) 0.1934(5) 0.079(3) Uani 1 1 d . . .
H4A H 0.3943 0.7508 0.1646 0.095 Uiso 1 1 calc R . .
C5 C 0.3899(3) 0.7631(6) 0.2545(5) 0.087(3) Uani 1 1 d . . .
H5A H 0.4192 0.7434 0.2690 0.104 Uiso 1 1 calc R . .
C6 C 0.3623(3) 0.7862(6) 0.2959(4) 0.083(3) Uani 1 1 d . . .
H6A H 0.3728 0.7806 0.3387 0.099 Uiso 1 1 calc R . .
N11 N 0.24443(17) 0.9144(4) 0.2387(2) 0.0489(13) Uani 1 1 d . . .
N12 N 0.20627(18) 0.9461(4) 0.2080(2) 0.0493(13) Uani 1 1 d . . .
C13 C 0.1994(3) 0.9162(5) 0.1486(3) 0.0593(19) Uani 1 1 d . . .
H13A H 0.1749 0.9298 0.1181 0.071 Uiso 1 1 calc R . .
C14 C 0.2356(3) 0.8618(5) 0.1418(3) 0.065(2) Uani 1 1 d . . .
H14A H 0.2409 0.8302 0.1056 0.078 Uiso 1 1 calc R . .
C15 C 0.2624(2) 0.8629(5) 0.1980(3) 0.0545(18) Uani 1 1 d . . .
C21 C 0.1784(2) 1.0056(5) 0.2382(3) 0.0495(16) Uani 1 1 d . . .
H21A H 0.1586 1.0410 0.2066 0.059 Uiso 1 1 calc R . .
H21B H 0.1970 1.0515 0.2640 0.059 Uiso 1 1 calc R . .
C22 C 0.1506(2) 0.9526(4) 0.2784(3) 0.0450(15) Uani 1 1 d . . .
C23 C 0.1236(2) 1.0016(5) 0.3109(3) 0.0557(17) Uani 1 1 d . . .
H23A H 0.1237 1.0681 0.3096 0.067 Uiso 1 1 calc R . .
C24 C 0.0965(2) 0.9564(5) 0.3456(3) 0.0541(17) Uani 1 1 d . . .
H24A H 0.0775 0.9918 0.3671 0.065 Uiso 1 1 calc R . .
C25 C 0.09644(18) 0.8604(4) 0.3495(3) 0.0391(14) Uani 1 1 d . . .
C26 C 0.12383(18) 0.8104(4) 0.3182(2) 0.0369(13) Uani 1 1 d . . .
H26A H 0.1243 0.7440 0.3205 0.044 Uiso 1 1 calc R . .
C27 C 0.1511(2) 0.8570(4) 0.2828(3) 0.0409(14) Uani 1 1 d . . .
H27A H 0.1703 0.8219 0.2616 0.049 Uiso 1 1 calc R . .
C28 C 0.0659(2) 0.8153(4) 0.3882(3) 0.0422(15) Uani 1 1 d . . .
H28B H 0.0760 0.8315 0.4318 0.051 Uiso 1 1 calc R . .
H28A H 0.0361 0.8424 0.3765 0.051 Uiso 1 1 calc R . .
N31 N 0.03996(14) 0.6702(3) 0.3330(2) 0.0349(11) Uani 1 1 d . . .
N32 N 0.06262(15) 0.7151(4) 0.3830(2) 0.0405(12) Uani 1 1 d . . .
C33 C 0.0809(2) 0.6515(5) 0.4244(3) 0.0464(16) Uani 1 1 d . . .
H33A H 0.0985 0.6656 0.4626 0.056 Uiso 1 1 calc R . .
C34 C 0.0700(2) 0.5649(5) 0.4031(3) 0.0511(17) Uani 1 1 d . . .
H34A H 0.0783 0.5070 0.4228 0.061 Uiso 1 1 calc R . .
C35 C 0.04387(18) 0.5784(4) 0.3454(3) 0.0366(13) Uani 1 1 d . . .
N41 N 0.0000 0.5621(5) 0.2500 0.0359(15) Uani 1 2 d S . .
C42 C 0.02227(18) 0.5165(4) 0.2986(3) 0.0372(14) Uani 1 1 d . . .
C43 C 0.0221(2) 0.4184(5) 0.2999(3) 0.0507(17) Uani 1 1 d . . .
H43A H 0.0369 0.3857 0.3346 0.061 Uiso 1 1 calc R . .
C44 C 0.0000 0.3695(6) 0.2500 0.050(2) Uani 1 2 d S . .
H44A H 0.0000 0.3030 0.2500 0.060 Uiso 1 2 calc SR . .
N51 N 0.24395(18) 0.9588(4) 0.4036(2) 0.0560(15) Uani 1 1 d . . .
C52 C 0.2163(2) 0.9226(5) 0.4380(3) 0.0461(15) Uani 1 1 d . . .
C53 C 0.1926(2) 0.9788(5) 0.4728(3) 0.0546(18) Uani 1 1 d . . .
H53A H 0.1736 0.9515 0.4982 0.066 Uiso 1 1 calc R . .
C54 C 0.1968(3) 1.0745(5) 0.4700(3) 0.065(2) Uani 1 1 d . . .
H54A H 0.1803 1.1143 0.4924 0.078 Uiso 1 1 calc R . .
C55 C 0.2252(3) 1.1112(6) 0.4344(4) 0.077(2) Uani 1 1 d . . .
H55A H 0.2294 1.1770 0.4328 0.092 Uiso 1 1 calc R . .
C56 C 0.2474(3) 1.0520(6) 0.4012(4) 0.074(2) Uani 1 1 d . . .
H56A H 0.2661 1.0783 0.3751 0.089 Uiso 1 1 calc R . .
N61 N 0.23166(15) 0.7684(4) 0.4001(2) 0.0458(13) Uani 1 1 d . . .
N62 N 0.22348(16) 0.6792(4) 0.4133(2) 0.0440(12) Uani 1 1 d . . .
C63 C 0.1990(2) 0.6737(5) 0.4584(3) 0.0461(16) Uani 1 1 d . . .
H63A H 0.1889 0.6176 0.4748 0.055 Uiso 1 1 calc R . .
C64 C 0.19097(19) 0.7626(5) 0.4769(3) 0.0472(16) Uani 1 1 d . . .
H64A H 0.1744 0.7808 0.5081 0.057 Uiso 1 1 calc R . .
C65 C 0.21254(18) 0.8210(5) 0.4398(3) 0.0402(15) Uani 1 1 d . . .
C71 C 0.2359(2) 0.6034(5) 0.3742(3) 0.0526(17) Uani 1 1 d . . .
H71A H 0.2390 0.5441 0.3977 0.063 Uiso 1 1 calc R . .
H71B H 0.2647 0.6179 0.3612 0.063 Uiso 1 1 calc R . .
C72 C 0.20156(19) 0.5926(4) 0.3188(3) 0.0428(15) Uani 1 1 d . . .
C73 C 0.2049(2) 0.6388(4) 0.2632(3) 0.0465(16) Uani 1 1 d . . .
H73A H 0.2311 0.6717 0.2586 0.056 Uiso 1 1 calc R . .
C74 C 0.17015(19) 0.6363(4) 0.2154(3) 0.0414(14) Uani 1 1 d . . .
H74A H 0.1728 0.6676 0.1780 0.050 Uiso 1 1 calc R . .
C75 C 0.13144(19) 0.5888(4) 0.2208(3) 0.0392(14) Uani 1 1 d . . .
C76 C 0.1294(2) 0.5385(4) 0.2733(3) 0.0451(15) Uani 1 1 d . . .
H76A H 0.1041 0.5019 0.2766 0.054 Uiso 1 1 calc R . .
C77 C 0.1642(2) 0.5404(4) 0.3219(3) 0.0456(15) Uani 1 1 d . . .
H77A H 0.1622 0.5050 0.3579 0.055 Uiso 1 1 calc R . .
C78 C 0.0914(2) 0.5965(5) 0.1708(3) 0.0483(16) Uani 1 1 d . . .
H78A H 0.0990 0.5720 0.1316 0.058 Uiso 1 1 calc R . .
H78B H 0.0673 0.5575 0.1822 0.058 Uiso 1 1 calc R . .
N81 N 0.04989(15) 0.7354(3) 0.19746(19) 0.0360(11) Uani 1 1 d . . .
N82 N 0.07646(14) 0.6928(3) 0.1620(2) 0.0364(11) Uani 1 1 d . . .
C83 C 0.0942(2) 0.7581(5) 0.1278(3) 0.0457(15) Uani 1 1 d . . .
H83A H 0.1142 0.7456 0.0999 0.055 Uiso 1 1 calc R . .
C84 C 0.0788(2) 0.8423(5) 0.1398(3) 0.0478(16) Uani 1 1 d . . .
H84A H 0.0851 0.9003 0.1219 0.057 Uiso 1 1 calc R . .
C85 C 0.05176(19) 0.8272(4) 0.1843(3) 0.0385(14) Uani 1 1 d . . .
N91 N 0.0000 0.8449(5) 0.2500 0.0353(15) Uani 1 2 d S . .
C92 C 0.0256(2) 0.8901(4) 0.2161(3) 0.0422(15) Uani 1 1 d . . .
C93 C 0.0256(2) 0.9872(4) 0.2146(3) 0.0507(17) Uani 1 1 d . . .
H93A H 0.0430 1.0201 0.1895 0.061 Uiso 1 1 calc R . .
C94 C 0.0000 1.0345(7) 0.2500 0.062(3) Uani 1 2 d S . .
H94A H 0.0000 1.1010 0.2500 0.075 Uiso 1 2 calc SR . .
C100 C 0.9846(4) 0.8152(11) 0.6105(5) 0.160(6) Uani 1 1 d DU . .
N100 N 0.9660(3) 0.8412(11) 0.5564(4) 0.204(6) Uani 1 1 d DU . .
O100 O 0.9697(2) 0.7968(4) 0.6509(3) 0.0938(19) Uani 1 1 d DU . .
C101 C 0.9834(9) 0.8952(16) 0.5129(11) 0.323(13) Uiso 1 1 d DU . .
H10A H 1.0156 0.8900 0.5200 0.484 Uiso 1 1 calc R . .
H10B H 0.9750 0.9608 0.5169 0.484 Uiso 1 1 calc R . .
H10C H 0.9720 0.8727 0.4715 0.484 Uiso 1 1 calc R . .
C102 C 0.9212(4) 0.8559(6) 0.5410(5) 0.111(3) Uani 1 1 d DU . .
H10D H 0.9054 0.8171 0.5672 0.167 Uiso 1 1 calc R . .
H10E H 0.9119 0.8391 0.4978 0.167 Uiso 1 1 calc R . .
H10F H 0.9146 0.9221 0.5470 0.167 Uiso 1 1 calc R . .
O200 O 0.1383(8) 0.5972(12) 0.5705(8) 0.186(9) Uani 0.50 1 d P . .
H202 H 0.1265 0.6514 0.5638 0.224 Uiso 0.50 1 d PR . .
H201 H 0.1397 0.5400 0.5610 0.224 Uiso 0.50 1 d 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
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
N41 Ru1 N91 180.000(2) . . ?
N41 Ru1 N31 77.27(13) . . ?
N91 Ru1 N31 102.73(13) . . ?
N41 Ru1 N31 77.27(13) . 2 ?
N91 Ru1 N31 102.73(13) . 2 ?
N31 Ru1 N31 154.5(3) . 2 ?
N41 Ru1 N81 102.89(13) . . ?
N91 Ru1 N81 77.11(13) . . ?
N31 Ru1 N81 98.50(16) . . ?
N31 Ru1 N81 87.17(16) 2 . ?
N41 Ru1 N81 102.89(13) . 2 ?
N91 Ru1 N81 77.11(13) . 2 ?
N31 Ru1 N81 87.17(16) . 2 ?
N31 Ru1 N81 98.50(16) 2 2 ?
N81 Ru1 N81 154.2(3) . 2 ?
N1 Ag1 N61 135.0(2) . . ?
N1 Ag1 N51 151.7(2) . . ?
N61 Ag1 N51 72.82(19) . . ?
N1 Ag1 N11 71.4(2) . . ?
N61 Ag1 N11 121.29(16) . . ?
N51 Ag1 N11 99.66(18) . . ?
O1 Cl1 O3 99.6(8) . . ?
O1 Cl1 O4 114.6(6) . . ?
O3 Cl1 O4 106.7(6) . . ?
O1 Cl1 O2 113.9(5) . . ?
O3 Cl1 O2 112.5(6) . . ?
O4 Cl1 O2 109.1(4) . . ?
O5 Cl2 O7 110.6(6) . . ?
O5 Cl2 O8 109.1(5) . . ?
O7 Cl2 O8 109.3(4) . . ?
O5 Cl2 O6 109.8(5) . . ?
O7 Cl2 O6 107.6(4) . . ?
O8 Cl2 O6 110.4(3) . . ?
C6 N1 C2 118.1(7) . . ?
C6 N1 Ag1 123.4(6) . . ?
C2 N1 Ag1 118.5(5) . . ?
N1 C2 C3 121.6(7) . . ?
N1 C2 C15 116.5(6) . . ?
C3 C2 C15 121.5(7) . . ?
C2 C3 C4 119.5(8) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 118.4(8) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C4 C5 C6 120.4(9) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
N1 C6 C5 122.0(9) . . ?
N1 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
N12 N11 C15 105.5(5) . . ?
N12 N11 Ag1 139.3(4) . . ?
C15 N11 Ag1 106.4(4) . . ?
N11 N12 C13 111.9(6) . . ?
N11 N12 C21 120.3(5) . . ?
C13 N12 C21 127.8(6) . . ?
N12 C13 C14 105.7(7) . . ?
N12 C13 H13A 127.1 . . ?
C14 C13 H13A 127.1 . . ?
C15 C14 C13 106.1(7) . . ?
C15 C14 H14A 127.0 . . ?
C13 C14 H14A 127.0 . . ?
N11 C15 C14 110.8(7) . . ?
N11 C15 C2 119.3(6) . . ?
C14 C15 C2 129.8(7) . . ?
N12 C21 C22 113.6(5) . . ?
N12 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N12 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 118.3(6) . . ?
C23 C22 C21 119.2(6) . . ?
C27 C22 C21 122.5(6) . . ?
C22 C23 C24 121.2(6) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C26 C25 C24 118.9(6) . . ?
C26 C25 C28 123.1(6) . . ?
C24 C25 C28 117.9(5) . . ?
C25 C26 C27 120.0(6) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 120.9(6) . . ?
C22 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
N32 C28 C25 115.0(5) . . ?
N32 C28 H28B 108.5 . . ?
C25 C28 H28B 108.5 . . ?
N32 C28 H28A 108.5 . . ?
C25 C28 H28A 108.5 . . ?
H28B C28 H28A 107.5 . . ?
C35 N31 N32 106.0(4) . . ?
C35 N31 Ru1 114.6(4) . . ?
N32 N31 Ru1 139.3(4) . . ?
C33 N32 N31 109.7(5) . . ?
C33 N32 C28 126.9(5) . . ?
N31 N32 C28 123.5(4) . . ?
C34 C33 N32 109.1(6) . . ?
C34 C33 H33A 125.4 . . ?
N32 C33 H33A 125.4 . . ?
C33 C34 C35 105.4(6) . . ?
C33 C34 H34A 127.3 . . ?
C35 C34 H34A 127.3 . . ?
N31 C35 C34 109.8(5) . . ?
N31 C35 C42 116.0(5) . . ?
C34 C35 C42 134.2(6) . . ?
C42 N41 C42 122.2(7) . 2 ?
C42 N41 Ru1 118.9(4) . . ?
C42 N41 Ru1 118.9(4) 2 . ?
N41 C42 C43 119.7(6) . . ?
N41 C42 C35 113.2(5) . . ?
C43 C42 C35 127.1(6) . . ?
C44 C43 C42 119.4(6) . . ?
C44 C43 H43A 120.3 . . ?
C42 C43 H43A 120.3 . . ?
C43 C44 C43 119.5(8) . 2 ?
C43 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 2 . ?
C52 N51 C56 118.2(7) . . ?
C52 N51 Ag1 115.3(5) . . ?
C56 N51 Ag1 126.0(5) . . ?
N51 C52 C53 121.6(6) . . ?
N51 C52 C65 117.7(6) . . ?
C53 C52 C65 120.7(6) . . ?
C54 C53 C52 119.2(7) . . ?
C54 C53 H53A 120.4 . . ?
C52 C53 H53A 120.4 . . ?
C55 C54 C53 118.8(8) . . ?
C55 C54 H54A 120.6 . . ?
C53 C54 H54A 120.6 . . ?
C54 C55 C56 119.0(8) . . ?
C54 C55 H55A 120.5 . . ?
C56 C55 H55A 120.5 . . ?
N51 C56 C55 123.2(8) . . ?
N51 C56 H56A 118.4 . . ?
C55 C56 H56A 118.4 . . ?
N62 N61 C65 106.0(5) . . ?
N62 N61 Ag1 139.2(4) . . ?
C65 N61 Ag1 114.0(4) . . ?
C63 N62 N61 111.2(5) . . ?
C63 N62 C71 128.1(6) . . ?
N61 N62 C71 120.1(5) . . ?
N62 C63 C64 108.3(6) . . ?
N62 C63 H63A 125.9 . . ?
C64 C63 H63A 125.9 . . ?
C63 C64 C65 104.8(6) . . ?
C63 C64 H64A 127.6 . . ?
C65 C64 H64A 127.6 . . ?
N61 C65 C64 109.6(6) . . ?
N61 C65 C52 119.5(5) . . ?
C64 C65 C52 130.9(6) . . ?
N62 C71 C72 109.7(5) . . ?
N62 C71 H71A 109.7 . . ?
C72 C71 H71A 109.7 . . ?
N62 C71 H71B 109.7 . . ?
C72 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
C77 C72 C73 117.9(6) . . ?
C77 C72 C71 120.5(6) . . ?
C73 C72 C71 121.6(6) . . ?
C74 C73 C72 120.0(6) . . ?
C74 C73 H73A 120.0 . . ?
C72 C73 H73A 120.0 . . ?
C73 C74 C75 121.4(6) . . ?
C73 C74 H74A 119.3 . . ?
C75 C74 H74A 119.3 . . ?
C76 C75 C74 118.5(6) . . ?
C76 C75 C78 120.7(5) . . ?
C74 C75 C78 120.7(5) . . ?
C75 C76 C77 120.5(6) . . ?
C75 C76 H76A 119.7 . . ?
C77 C76 H76A 119.7 . . ?
C72 C77 C76 121.5(6) . . ?
C72 C77 H77A 119.3 . . ?
C76 C77 H77A 119.3 . . ?
N82 C78 C75 111.6(5) . . ?
N82 C78 H78A 109.3 . . ?
C75 C78 H78A 109.3 . . ?
N82 C78 H78B 109.3 . . ?
C75 C78 H78B 109.3 . . ?
H78A C78 H78B 108.0 . . ?
C85 N81 N82 105.4(4) . . ?
C85 N81 Ru1 113.2(4) . . ?
N82 N81 Ru1 140.0(4) . . ?
N81 N82 C83 109.6(5) . . ?
N81 N82 C78 123.7(4) . . ?
C83 N82 C78 125.1(5) . . ?
C84 C83 N82 108.9(5) . . ?
C84 C83 H83A 125.5 . . ?
N82 C83 H83A 125.5 . . ?
C83 C84 C85 105.5(6) . . ?
C83 C84 H84A 127.2 . . ?
C85 C84 H84A 127.2 . . ?
N81 C85 C84 110.5(5) . . ?
N81 C85 C92 117.0(5) . . ?
C84 C85 C92 132.5(6) . . ?
C92 N91 C92 121.9(7) 2 . ?
C92 N91 Ru1 119.1(4) 2 . ?
C92 N91 Ru1 119.1(4) . . ?
N91 C92 C93 120.1(6) . . ?
N91 C92 C85 112.7(5) . . ?
C93 C92 C85 127.2(6) . . ?
C94 C93 C92 118.6(7) . . ?
C94 C93 H93A 120.7 . . ?
C92 C93 H93A 120.7 . . ?
C93 C94 C93 120.7(9) 2 . ?
C93 C94 H94A 119.6 2 . ?
C93 C94 H94A 119.6 . . ?
O100 C100 N100 129.4(13) . . ?
C100 N100 C102 123.8(9) . . ?
C100 N100 C101 128.6(14) . . ?
C102 N100 C101 102.6(15) . . ?
N100 C101 H10A 109.5 . . ?
N100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N100 C102 H10D 109.5 . . ?
N100 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N100 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H202 O200 H201 149.8 . . ?
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
Ru1 N41 2.005(7) . ?
Ru1 N91 2.035(7) . ?
Ru1 N31 2.090(5) . ?
Ru1 N31 2.090(4) 2 ?
Ru1 N81 2.109(4) . ?
Ru1 N81 2.109(4) 2 ?
Ag1 N1 2.226(6) . ?
Ag1 N61 2.305(5) . ?
Ag1 N51 2.321(6) . ?
Ag1 N11 2.498(5) . ?
Cl1 O1 1.334(7) . ?
Cl1 O3 1.350(9) . ?
Cl1 O4 1.368(6) . ?
Cl1 O2 1.398(6) . ?
Cl2 O5 1.393(7) . ?
Cl2 O7 1.405(6) . ?
Cl2 O8 1.405(5) . ?
Cl2 O6 1.446(5) . ?
N1 C6 1.338(9) . ?
N1 C2 1.358(9) . ?
C2 C3 1.372(9) . ?
C2 C15 1.478(10) . ?
C3 C4 1.387(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.351(12) . ?
C4 H4A 0.9500 . ?
C5 C6 1.375(11) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
N11 N12 1.339(7) . ?
N11 C15 1.340(8) . ?
N12 C13 1.360(8) . ?
N12 C21 1.439(8) . ?
C13 C14 1.383(10) . ?
C13 H13A 0.9500 . ?
C14 C15 1.377(10) . ?
C14 H14A 0.9500 . ?
C21 C22 1.521(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.368(9) . ?
C22 C27 1.369(8) . ?
C23 C24 1.375(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.374(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.367(8) . ?
C25 C28 1.504(8) . ?
C26 C27 1.397(8) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 N32 1.438(7) . ?
C28 H28B 0.9900 . ?
C28 H28A 0.9900 . ?
N31 C35 1.341(7) . ?
N31 N32 1.368(6) . ?
N32 C33 1.347(7) . ?
C33 C34 1.347(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.409(8) . ?
C34 H34A 0.9500 . ?
C35 C42 1.439(8) . ?
N41 C42 1.346(6) . ?
N41 C42 1.346(6) 2 ?
C42 C43 1.402(8) . ?
C43 C44 1.388(8) . ?
C43 H43A 0.9500 . ?
C44 C43 1.388(8) 2 ?
C44 H44A 0.9500 . ?
N51 C52 1.326(8) . ?
N51 C56 1.337(9) . ?
C52 C53 1.390(9) . ?
C52 C65 1.457(9) . ?
C53 C54 1.376(10) . ?
C53 H53A 0.9500 . ?
C54 C55 1.360(11) . ?
C54 H54A 0.9500 . ?
C55 C56 1.367(12) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
N61 N62 1.338(7) . ?
N61 C65 1.351(8) . ?
N62 C63 1.336(7) . ?
N62 C71 1.469(8) . ?
C63 C64 1.368(9) . ?
C63 H63A 0.9500 . ?
C64 C65 1.402(8) . ?
C64 H64A 0.9500 . ?
C71 C72 1.493(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C77 1.379(8) . ?
C72 C73 1.407(8) . ?
C73 C74 1.381(9) . ?
C73 H73A 0.9500 . ?
C74 C75 1.390(8) . ?
C74 H74A 0.9500 . ?
C75 C76 1.371(8) . ?
C75 C78 1.524(8) . ?
C76 C77 1.392(9) . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9500 . ?
C78 N82 1.453(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
N81 C85 1.346(7) . ?
N81 N82 1.356(6) . ?
N82 C83 1.365(7) . ?
C83 C84 1.333(9) . ?
C83 H83A 0.9500 . ?
C84 C85 1.395(8) . ?
C84 H84A 0.9500 . ?
C85 C92 1.455(8) . ?
N91 C92 1.330(7) 2 ?
N91 C92 1.330(7) . ?
C92 C93 1.387(8) . ?
C93 C94 1.366(8) . ?
C93 H93A 0.9500 . ?
C94 C93 1.366(8) 2 ?
C94 H94A 0.9500 . ?
C100 O100 1.092(11) . ?
C100 N100 1.293(14) . ?
N100 C102 1.382(13) . ?
N100 C101 1.399(18) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
O200 H202 0.8586 . ?
O200 H201 0.8461 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O200 H202 O7 0.86 2.48 3.341(17) 178.7 .
O200 H201 O3 0.85 1.70 2.55(2) 178.3 .
