#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:20:01 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127024.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_7127024
loop_
_publ_author_name
'Li, Ai-Min'
'Wang, Yi'
'Zavalij, Peter Y.'
'Chen, Fu'
'Muñoz-Castro, Alvaro'
'Eichhorn, Bryan W.'
_publ_section_title
;
 [Cp*RuPb₁₁]³⁻ and
 [Cu@Cp*RuPb₁₁]²⁻: centered and non-centered
 transition-metal substituted zintl icosahedra.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10859
_journal_page_last               10862
_journal_paper_doi               10.1039/d0cc03656k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'3(C12 H24 K O6), (C10 H15 Pb11 Ru), 1.5(C2 H8 N2)'
_chemical_formula_sum            'C49 H99 K3 N3 O18 Pb11 Ru'
_chemical_formula_weight         3515.77
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2015 & ZCIF'
_audit_update_record
;
2020-04-24 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.2134(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   45.648(5)
_cell_length_b                   14.2377(16)
_cell_length_c                   25.141(3)
_cell_measurement_reflns_used    5240
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.2
_cell_volume                     16314(3)
_computing_cell_refinement       'Apex2, Saint'
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'Apex2, SHELXL-2015, Platon (Spek, 2015)'
_computing_structure_refinement  'ShelXL-2015 (Sheldrick, 2015c)'
_computing_structure_solution    'ShelXT-2014 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0031482
_diffrn_orient_matrix_UB_12      -0.0323047
_diffrn_orient_matrix_UB_13      -0.0351801
_diffrn_orient_matrix_UB_21      0.0217042
_diffrn_orient_matrix_UB_22      -0.0030371
_diffrn_orient_matrix_UB_23      -0.0033345
_diffrn_orient_matrix_UB_31      0.0005774
_diffrn_orient_matrix_UB_32      -0.0622861
_diffrn_orient_matrix_UB_33      0.0183848
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47125
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.623
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    22.996
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al, 2015)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             12488
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         14365
_refine_ls_number_restraints     2148
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0011P)²+0.0044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9608
_reflns_number_total             14365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03656k2.cif
_cod_data_source_block           UM3206
_cod_depositor_comments
'Adding full bibliography for 7127024--7127025.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127024
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.097
_shelx_estimated_absorpt_t_max   0.724
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5911(3) 0.1314(9) 0.2199(5) 0.032(4) Uani 1 1 d . . . . .
C2 C 0.6066(3) 0.0687(10) 0.2550(6) 0.036(4) Uani 1 1 d . . . . .
C3 C 0.5896(3) 0.0575(10) 0.3007(6) 0.036(4) Uani 1 1 d . . . . .
C4 C 0.5643(3) 0.1180(10) 0.2945(6) 0.033(4) Uani 1 1 d . . . . .
C5 C 0.5648(3) 0.1645(10) 0.2448(6) 0.038(4) Uani 1 1 d . . . . .
C6 C 0.5981(4) 0.1523(12) 0.1630(6) 0.057(5) Uani 1 1 d . . . . .
H6A1 H 0.619465 0.152234 0.160190 0.085 Uiso 1 1 calc R U . . .
H6A2 H 0.590238 0.214008 0.152668 0.085 Uiso 1 1 calc R U . . .
H6A3 H 0.589277 0.104073 0.139424 0.085 Uiso 1 1 calc R U . . .
C7 C 0.6320(4) 0.0102(11) 0.2416(8) 0.058(5) Uani 1 1 d . . . . .
H7A1 H 0.624955 -0.048892 0.225488 0.087 Uiso 1 1 calc R U . . .
H7A2 H 0.644128 -0.003377 0.274124 0.087 Uiso 1 1 calc R U . . .
H7A3 H 0.643761 0.044006 0.216368 0.087 Uiso 1 1 calc R U . . .
C8 C 0.5971(4) -0.0131(10) 0.3449(6) 0.047(4) Uani 1 1 d . . . . .
H8A1 H 0.586345 -0.071649 0.337456 0.071 Uiso 1 1 calc R U . . .
H8A2 H 0.591480 0.012706 0.379004 0.071 Uiso 1 1 calc R U . . .
H8A3 H 0.618217 -0.025667 0.346648 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5391(3) 0.1238(12) 0.3315(7) 0.053(5) Uani 1 1 d . . . . .
H9A1 H 0.531071 0.187550 0.330694 0.079 Uiso 1 1 calc R U . . .
H9A2 H 0.546375 0.108420 0.367945 0.079 Uiso 1 1 calc R U . . .
H9A3 H 0.523787 0.079055 0.319836 0.079 Uiso 1 1 calc R U . . .
C10 C 0.5402(4) 0.2217(12) 0.2192(7) 0.057(5) Uani 1 1 d . . . . .
H101 H 0.527409 0.180962 0.196632 0.085 Uiso 1 1 calc R U . . .
H102 H 0.548249 0.271395 0.197414 0.085 Uiso 1 1 calc R U . . .
H103 H 0.528731 0.250010 0.246938 0.085 Uiso 1 1 calc R U . . .
Ru1 Ru 0.60406(2) 0.20465(8) 0.29511(4) 0.0258(3) Uani 1 1 d . . . . .
Pb2 Pb 0.65842(2) 0.26176(4) 0.24944(2) 0.03119(15) Uani 1 1 d . . . . .
Pb3 Pb 0.65947(2) 0.16290(4) 0.35563(2) 0.03189(15) Uani 1 1 d . . . . .
Pb4 Pb 0.60585(2) 0.22316(4) 0.41151(2) 0.03349(15) Uani 1 1 d . . . . .
Pb5 Pb 0.57185(2) 0.36170(4) 0.34078(2) 0.03365(15) Uani 1 1 d . . . . .
Pb6 Pb 0.60434(2) 0.38548(4) 0.23979(2) 0.03274(15) Uani 1 1 d . . . . .
Pb7 Pb 0.66621(2) 0.48441(4) 0.27002(2) 0.03345(15) Uani 1 1 d . . . . .
Pb8 Pb 0.70257(2) 0.34175(4) 0.34361(2) 0.03354(15) Uani 1 1 d . . . . .
Pb9 Pb 0.66877(2) 0.31556(4) 0.44938(2) 0.03511(15) Uani 1 1 d . . . . .
Pb10 Pb 0.61276(2) 0.44360(4) 0.44039(2) 0.03602(16) Uani 1 1 d . . . . .
Pb11 Pb 0.61134(2) 0.54832(4) 0.33042(2) 0.03551(15) Uani 1 1 d . . . . .
Pb12 Pb 0.67206(2) 0.51591(4) 0.39552(2) 0.03236(15) Uani 1 1 d . . . . .
K1 K 0.71815(7) 0.3511(2) 0.17211(12) 0.0305(7) Uani 1 1 d . . . . .
C1A C 0.6727(5) 0.4796(11) 0.0646(8) 0.050(3) Uani 0.615(6) 1 d D U P A 1
H1A1 H 0.651918 0.491588 0.053216 0.060 Uiso 0.615(6) 1 calc R U P A 1
H1A2 H 0.684469 0.482381 0.032736 0.060 Uiso 0.615(6) 1 calc R U P A 1
O2A O 0.6755(3) 0.3876(8) 0.0891(5) 0.047(3) Uani 0.615(6) 1 d D U P A 1
C3A C 0.6666(5) 0.3165(11) 0.0531(7) 0.050(3) Uani 0.615(6) 1 d D U P A 1
H3A1 H 0.679349 0.316004 0.022488 0.060 Uiso 0.615(6) 1 calc R U P A 1
H3A2 H 0.646131 0.327643 0.039363 0.060 Uiso 0.615(6) 1 calc R U P A 1
C4A C 0.6687(4) 0.2255(12) 0.0814(9) 0.051(3) Uani 0.615(6) 1 d D U P A 1
H4A1 H 0.657148 0.227889 0.113522 0.061 Uiso 0.615(6) 1 calc R U P A 1
H4A2 H 0.660584 0.174825 0.057912 0.061 Uiso 0.615(6) 1 calc R U P A 1
O5A O 0.6989(3) 0.2062(8) 0.0964(5) 0.048(3) Uani 0.615(6) 1 d D U P A 1
C6A C 0.7040(4) 0.1188(11) 0.1172(9) 0.049(3) Uani 0.615(6) 1 d D U P A 1
H6A4 H 0.699349 0.071050 0.089409 0.058 Uiso 0.615(6) 1 calc R U P A 1
H6A5 H 0.690929 0.108124 0.146714 0.058 Uiso 0.615(6) 1 calc R U P A 1
C7A C 0.7342(4) 0.1077(13) 0.1369(8) 0.049(3) Uani 0.615(6) 1 d D U P A 1
H7A4 H 0.737327 0.042778 0.150112 0.058 Uiso 0.615(6) 1 calc R U P A 1
H7A5 H 0.747354 0.118252 0.107484 0.058 Uiso 0.615(6) 1 calc R U P A 1
O8A O 0.7413(3) 0.1722(8) 0.1788(5) 0.048(3) Uani 0.615(6) 1 d D U P A 1
C9A C 0.7691(4) 0.1571(12) 0.2014(9) 0.050(3) Uani 0.615(6) 1 d D U P A 1
H9A4 H 0.783302 0.153696 0.173143 0.060 Uiso 0.615(6) 1 calc R U P A 1
H9A5 H 0.769626 0.096445 0.220733 0.060 Uiso 0.615(6) 1 calc R U P A 1
C10A C 0.7778(5) 0.2358(11) 0.2398(7) 0.052(3) Uani 0.615(6) 1 d D U P A 1
H10A H 0.764282 0.236617 0.269238 0.063 Uiso 0.615(6) 1 calc R U P A 1
H10B H 0.797891 0.224277 0.255343 0.063 Uiso 0.615(6) 1 calc R U P A 1
O11A O 0.7769(3) 0.3218(9) 0.2143(5) 0.052(3) Uani 0.615(6) 1 d D U P A 1
C12A C 0.7854(5) 0.3953(11) 0.2498(7) 0.056(3) Uani 0.615(6) 1 d D U P A 1
H12A H 0.806352 0.386454 0.261413 0.067 Uiso 0.615(6) 1 calc R U P A 1
H12B H 0.773855 0.390332 0.281813 0.067 Uiso 0.615(6) 1 calc R U P A 1
C13A C 0.7818(4) 0.4881(12) 0.2280(9) 0.054(3) Uani 0.615(6) 1 d D U P A 1
H13A H 0.782037 0.533398 0.257909 0.065 Uiso 0.615(6) 1 calc R U P A 1
H13B H 0.798885 0.502257 0.206859 0.065 Uiso 0.615(6) 1 calc R U P A 1
O14A O 0.7571(3) 0.5028(8) 0.1968(6) 0.049(3) Uani 0.615(6) 1 d D U P A 1
C15A C 0.7574(4) 0.5822(13) 0.1619(8) 0.051(3) Uani 0.615(6) 1 d D U P A 1
H15A H 0.767807 0.566307 0.129582 0.061 Uiso 0.615(6) 1 calc R U P A 1
H15B H 0.767601 0.635612 0.179975 0.061 Uiso 0.615(6) 1 calc R U P A 1
C16A C 0.7265(4) 0.6078(12) 0.1470(9) 0.053(3) Uani 0.615(6) 1 d D U P A 1
H16A H 0.715441 0.616120 0.179438 0.064 Uiso 0.615(6) 1 calc R U P A 1
H16B H 0.725797 0.667486 0.126791 0.064 Uiso 0.615(6) 1 calc R U P A 1
O17A O 0.7141(3) 0.5350(8) 0.1156(6) 0.050(3) Uani 0.615(6) 1 d D U P A 1
C18A C 0.6830(3) 0.5506(12) 0.1033(9) 0.050(3) Uani 0.615(6) 1 d D U P A 1
H18A H 0.679806 0.614217 0.088222 0.059 Uiso 0.615(6) 1 calc R U P A 1
H18B H 0.672094 0.545346 0.136062 0.059 Uiso 0.615(6) 1 calc R U P A 1
C1D C 0.6670(7) 0.3712(13) 0.0529(10) 0.049(3) Uani 0.385(6) 1 d D U P A 2
H1D1 H 0.646785 0.355782 0.039233 0.059 Uiso 0.385(6) 1 calc R U P A 2
H1D2 H 0.679696 0.374013 0.022372 0.059 Uiso 0.385(6) 1 calc R U P A 2
O2D O 0.6776(4) 0.2996(11) 0.0901(8) 0.049(3) Uani 0.385(6) 1 d D U P A 2
C3D C 0.6772(7) 0.2107(14) 0.0656(10) 0.050(3) Uani 0.385(6) 1 d D U P A 2
H3D1 H 0.690578 0.209833 0.036038 0.060 Uiso 0.385(6) 1 calc R U P A 2
H3D2 H 0.657114 0.195605 0.051106 0.060 Uiso 0.385(6) 1 calc R U P A 2
C4D C 0.6868(5) 0.1413(15) 0.1069(12) 0.049(3) Uani 0.385(6) 1 d D U P A 2
H4D1 H 0.674719 0.147250 0.138217 0.058 Uiso 0.385(6) 1 calc R U P A 2
H4D2 H 0.684470 0.076777 0.092589 0.058 Uiso 0.385(6) 1 calc R U P A 2
O5D O 0.7172(4) 0.1589(10) 0.1223(8) 0.047(3) Uani 0.385(6) 1 d D U P A 2
C6D C 0.7288(5) 0.0936(15) 0.1575(11) 0.048(3) Uani 0.385(6) 1 d D U P A 2
H6D1 H 0.728360 0.031206 0.140064 0.058 Uiso 0.385(6) 1 calc R U P A 2
H6D2 H 0.716455 0.090099 0.188560 0.058 Uiso 0.385(6) 1 calc R U P A 2
C7D C 0.7587(5) 0.1149(15) 0.1759(12) 0.048(3) Uani 0.385(6) 1 d D U P A 2
H7D1 H 0.766041 0.065666 0.201067 0.058 Uiso 0.385(6) 1 calc R U P A 2
H7D2 H 0.771396 0.115557 0.145287 0.058 Uiso 0.385(6) 1 calc R U P A 2
O8D O 0.7601(4) 0.2036(10) 0.2017(8) 0.049(3) Uani 0.385(6) 1 d D U P A 2
C9D C 0.7878(5) 0.2265(15) 0.2217(14) 0.051(3) Uani 0.385(6) 1 d D U P A 2
H9D1 H 0.801492 0.224478 0.192449 0.061 Uiso 0.385(6) 1 calc R U P A 2
H9D2 H 0.794459 0.179200 0.248575 0.061 Uiso 0.385(6) 1 calc R U P A 2
C10D C 0.7892(7) 0.3235(14) 0.2471(10) 0.053(3) Uani 0.385(6) 1 d D U P A 2
H10C H 0.778597 0.322506 0.280436 0.064 Uiso 0.385(6) 1 calc R U P A 2
H10D H 0.809897 0.340220 0.256419 0.064 Uiso 0.385(6) 1 calc R U P A 2
O11D O 0.7770(4) 0.3897(11) 0.2136(10) 0.053(3) Uani 0.385(6) 1 d D U P A 2
C12D C 0.7888(5) 0.4796(15) 0.2103(16) 0.054(3) Uani 0.385(6) 1 d D U P A 2
H12C H 0.804557 0.477916 0.184717 0.064 Uiso 0.385(6) 1 calc R U P A 2
H12D H 0.798050 0.496353 0.245556 0.064 Uiso 0.385(6) 1 calc R U P A 2
C13D C 0.7685(5) 0.5521(14) 0.1942(15) 0.053(3) Uani 0.385(6) 1 d D U P A 2
H13C H 0.766396 0.593411 0.225398 0.063 Uiso 0.385(6) 1 calc R U P A 2
H13D H 0.777873 0.590304 0.166875 0.063 Uiso 0.385(6) 1 calc R U P A 2
O14D O 0.7410(4) 0.5305(10) 0.1743(8) 0.051(3) Uani 0.385(6) 1 d D U P A 2
C15D C 0.7305(6) 0.5941(17) 0.1330(12) 0.051(3) Uani 0.385(6) 1 d D U P A 2
H15C H 0.741686 0.585049 0.100836 0.062 Uiso 0.385(6) 1 calc R U P A 2
H15D H 0.733212 0.659818 0.145203 0.062 Uiso 0.385(6) 1 calc R U P A 2
C16D C 0.6989(5) 0.5756(14) 0.1202(13) 0.052(3) Uani 0.385(6) 1 d D U P A 2
H16C H 0.687917 0.577218 0.153035 0.062 Uiso 0.385(6) 1 calc R U P A 2
H16D H 0.690630 0.623537 0.095193 0.062 Uiso 0.385(6) 1 calc R U P A 2
O17D O 0.6971(4) 0.4859(10) 0.0968(8) 0.050(3) Uani 0.385(6) 1 d D U P A 2
C18D C 0.6672(4) 0.4618(15) 0.0802(14) 0.050(3) Uani 0.385(6) 1 d D U P A 2
H18C H 0.658723 0.510680 0.055838 0.060 Uiso 0.385(6) 1 calc R U P A 2
H18D H 0.655061 0.458235 0.111578 0.060 Uiso 0.385(6) 1 calc R U P A 2
K2 K 0.66898(7) 0.0160(2) 0.48027(12) 0.0379(8) Uani 1 1 d . . . . .
C1B C 0.6330(3) 0.1081(13) 0.6017(6) 0.048(3) Uani 0.756(8) 1 d D U P B 1
H1B1 H 0.627716 0.166934 0.619903 0.058 Uiso 0.756(8) 1 calc R U P B 1
H1B2 H 0.636071 0.058399 0.628934 0.058 Uiso 0.756(8) 1 calc R U P B 1
O2B O 0.6595(2) 0.1219(8) 0.5739(5) 0.047(3) Uani 0.756(8) 1 d D U P B 1
C3B C 0.6829(3) 0.1500(14) 0.6093(6) 0.048(3) Uani 0.756(8) 1 d D U P B 1
H3B1 H 0.687521 0.099646 0.635599 0.058 Uiso 0.756(8) 1 calc R U P B 1
H3B2 H 0.677434 0.207207 0.628751 0.058 Uiso 0.756(8) 1 calc R U P B 1
C4B C 0.7088(4) 0.1691(11) 0.5780(7) 0.048(3) Uani 0.756(8) 1 d D U P B 1
H4B1 H 0.704026 0.218950 0.551443 0.058 Uiso 0.756(8) 1 calc R U P B 1
H4B2 H 0.725312 0.191159 0.601945 0.058 Uiso 0.756(8) 1 calc R U P B 1
O5B O 0.7170(2) 0.0846(8) 0.5514(5) 0.046(3) Uani 0.756(8) 1 d D U P B 1
C6B C 0.7409(4) 0.0949(11) 0.5211(7) 0.051(3) Uani 0.756(8) 1 d D U P B 1
H6B1 H 0.756857 0.126439 0.542492 0.061 Uiso 0.756(8) 1 calc R U P B 1
H6B2 H 0.735508 0.135083 0.489943 0.061 Uiso 0.756(8) 1 calc R U P B 1
C7B C 0.7512(3) 0.0045(12) 0.5028(7) 0.050(3) Uani 0.756(8) 1 d D U P B 1
H7B1 H 0.768839 0.013362 0.482272 0.060 Uiso 0.756(8) 1 calc R U P B 1
H7B2 H 0.756489 -0.036263 0.533776 0.060 Uiso 0.756(8) 1 calc R U P B 1
O8B O 0.7285(2) -0.0384(8) 0.4702(5) 0.048(3) Uani 0.756(8) 1 d D U P B 1
C9B C 0.7349(3) -0.1301(11) 0.4577(8) 0.052(3) Uani 0.756(8) 1 d D U P B 1
H9B1 H 0.735402 -0.168671 0.490509 0.062 Uiso 0.756(8) 1 calc R U P B 1
H9B2 H 0.754534 -0.133025 0.442958 0.062 Uiso 0.756(8) 1 calc R U P B 1
C10B C 0.7122(3) -0.1698(13) 0.4174(7) 0.051(3) Uani 0.756(8) 1 d D U P B 1
H10E H 0.712354 -0.133328 0.383874 0.062 Uiso 0.756(8) 1 calc R U P B 1
H10F H 0.717157 -0.235801 0.409295 0.062 Uiso 0.756(8) 1 calc R U P B 1
O11B O 0.6847(2) -0.1661(8) 0.4369(5) 0.048(3) Uani 0.756(8) 1 d D U P B 1
C12B C 0.6615(3) -0.1892(14) 0.3993(6) 0.046(3) Uani 0.756(8) 1 d D U P B 1
H12E H 0.666285 -0.247959 0.380626 0.056 Uiso 0.756(8) 1 calc R U P B 1
H12F H 0.659060 -0.138490 0.372496 0.056 Uiso 0.756(8) 1 calc R U P B 1
C13B C 0.6344(3) -0.2012(11) 0.4264(8) 0.046(3) Uani 0.756(8) 1 d D U P B 1
H13E H 0.618425 -0.218647 0.400004 0.055 Uiso 0.756(8) 1 calc R U P B 1
H13F H 0.636856 -0.253047 0.452505 0.055 Uiso 0.756(8) 1 calc R U P B 1
O14B O 0.6269(2) -0.1204(8) 0.4522(5) 0.045(3) Uani 0.756(8) 1 d D U P B 1
C15B C 0.6015(4) -0.1314(11) 0.4828(7) 0.047(3) Uani 0.756(8) 1 d D U P B 1
H15E H 0.605839 -0.176122 0.512358 0.057 Uiso 0.756(8) 1 calc R U P B 1
H15F H 0.585020 -0.156806 0.459938 0.057 Uiso 0.756(8) 1 calc R U P B 1
C16B C 0.5934(3) -0.0391(12) 0.5044(7) 0.047(3) Uani 0.756(8) 1 d D U P B 1
H16E H 0.590339 0.006844 0.475043 0.057 Uiso 0.756(8) 1 calc R U P B 1
H16F H 0.574932 -0.044539 0.522991 0.057 Uiso 0.756(8) 1 calc R U P B 1
O17B O 0.6162(2) -0.0088(8) 0.5401(5) 0.046(3) Uani 0.756(8) 1 d D U P B 1
C18B C 0.6093(3) 0.0810(11) 0.5633(7) 0.046(3) Uani 0.756(8) 1 d D U P B 1
H18E H 0.590608 0.076401 0.581340 0.055 Uiso 0.756(8) 1 calc R U P B 1
H18F H 0.606914 0.129139 0.534962 0.055 Uiso 0.756(8) 1 calc R U P B 1
C1E C 0.7014(6) 0.154(3) 0.5885(14) 0.048(3) Uani 0.244(8) 1 d D U P B 2
H1E1 H 0.707339 0.110838 0.617899 0.057 Uiso 0.244(8) 1 calc R U P B 2
H1E2 H 0.700793 0.218784 0.603129 0.057 Uiso 0.244(8) 1 calc R U P B 2
O2E O 0.6728(5) 0.1284(18) 0.5655(12) 0.047(3) Uani 0.244(8) 1 d D U P B 2
C3E C 0.6508(7) 0.136(3) 0.6022(13) 0.048(3) Uani 0.244(8) 1 d D U P B 2
H3E1 H 0.651256 0.199277 0.618530 0.057 Uiso 0.244(8) 1 calc R U P B 2
H3E2 H 0.653975 0.088791 0.630828 0.057 Uiso 0.244(8) 1 calc R U P B 2
C4E C 0.6223(6) 0.120(2) 0.5729(19) 0.047(3) Uani 0.244(8) 1 d D U P B 2
H4E1 H 0.606171 0.128390 0.597218 0.056 Uiso 0.244(8) 1 calc R U P B 2
H4E2 H 0.619560 0.166051 0.543578 0.056 Uiso 0.244(8) 1 calc R U P B 2
O5E O 0.6213(4) 0.026(2) 0.5514(12) 0.047(3) Uani 0.244(8) 1 d D U P B 2
C6E C 0.5950(5) 0.004(3) 0.5262(18) 0.047(3) Uani 0.244(8) 1 d D U P B 2
H6E1 H 0.590593 0.050108 0.497435 0.057 Uiso 0.244(8) 1 calc R U P B 2
H6E2 H 0.579446 0.009512 0.552001 0.057 Uiso 0.244(8) 1 calc R U P B 2
C7E C 0.5937(7) -0.089(3) 0.5035(17) 0.047(3) Uani 0.244(8) 1 d D U P B 2
H7E1 H 0.594939 -0.136208 0.532593 0.056 Uiso 0.244(8) 1 calc R U P B 2
H7E2 H 0.574688 -0.097773 0.483277 0.056 Uiso 0.244(8) 1 calc R U P B 2
O8E O 0.6168(4) -0.1052(19) 0.4693(12) 0.046(3) Uani 0.244(8) 1 d D U P B 2
C9E C 0.6169(6) -0.194(2) 0.4481(19) 0.046(3) Uani 0.244(8) 1 d D U P B 2
H9E1 H 0.598179 -0.205194 0.427109 0.056 Uiso 0.244(8) 1 calc R U P B 2
H9E2 H 0.618127 -0.240731 0.477525 0.056 Uiso 0.244(8) 1 calc R U P B 2
C10E C 0.6423(6) -0.209(3) 0.4127(15) 0.046(3) Uani 0.244(8) 1 d D U P B 2
H10G H 0.642584 -0.275894 0.401119 0.055 Uiso 0.244(8) 1 calc R U P B 2
H10H H 0.639508 -0.169715 0.380512 0.055 Uiso 0.244(8) 1 calc R U P B 2
O11E O 0.6686(5) -0.1877(18) 0.4389(12) 0.046(3) Uani 0.244(8) 1 d D U P B 2
C12E C 0.6937(6) -0.211(3) 0.4109(16) 0.049(3) Uani 0.244(8) 1 d D U P B 2
H12G H 0.692333 -0.180821 0.375428 0.059 Uiso 0.244(8) 1 calc R U P B 2
H12H H 0.694353 -0.279987 0.405589 0.059 Uiso 0.244(8) 1 calc R U P B 2
C13E C 0.7201(6) -0.181(2) 0.4402(19) 0.050(3) Uani 0.244(8) 1 d D U P B 2
H13G H 0.722353 -0.216255 0.474009 0.060 Uiso 0.244(8) 1 calc R U P B 2
H13H H 0.737234 -0.195370 0.419150 0.060 Uiso 0.244(8) 1 calc R U P B 2
O14E O 0.7204(4) -0.0865(18) 0.4516(11) 0.050(3) Uani 0.244(8) 1 d D U P B 2
C15E C 0.7478(5) -0.055(2) 0.4762(17) 0.050(3) Uani 0.244(8) 1 d D U P B 2
H15G H 0.763712 -0.064814 0.451524 0.060 Uiso 0.244(8) 1 calc R U P B 2
H15H H 0.752577 -0.091729 0.509001 0.060 Uiso 0.244(8) 1 calc R U P B 2
C16E C 0.7454(6) 0.046(2) 0.4893(15) 0.050(3) Uani 0.244(8) 1 d D U P B 2
H16G H 0.764595 0.070034 0.503767 0.060 Uiso 0.244(8) 1 calc R U P B 2
H16H H 0.739411 0.082254 0.456994 0.060 Uiso 0.244(8) 1 calc R U P B 2
O17E O 0.7242(4) 0.0542(18) 0.5276(11) 0.048(3) Uani 0.244(8) 1 d D U P B 2
C18E C 0.7226(6) 0.150(2) 0.5470(16) 0.049(3) Uani 0.244(8) 1 d D U P B 2
H18G H 0.716391 0.192175 0.517262 0.059 Uiso 0.244(8) 1 calc R U P B 2
H18H H 0.742127 0.170133 0.561595 0.059 Uiso 0.244(8) 1 calc R U P B 2
K3 K 0.46769(7) 0.6766(2) 0.36801(14) 0.0439(9) Uani 1 1 d . . . . .
C1C C 0.5153(4) 0.8667(11) 0.3231(8) 0.062(6) Uani 1 1 d . . . . .
H1C1 H 0.517765 0.834876 0.288616 0.074 Uiso 1 1 calc R U . . .
H1C2 H 0.530888 0.914534 0.328395 0.074 Uiso 1 1 calc R U . . .
O2C O 0.5173(2) 0.7994(7) 0.3658(4) 0.050(3) Uani 1 1 d . . . . .
C3C C 0.5442(3) 0.7508(11) 0.3662(7) 0.047(4) Uani 1 1 d . . . . .
H3C1 H 0.560672 0.795601 0.371642 0.057 Uiso 1 1 calc R U . . .
H3C2 H 0.546128 0.718614 0.331707 0.057 Uiso 1 1 calc R U . . .
C4C C 0.5452(3) 0.6796(13) 0.4108(7) 0.055(5) Uani 1 1 d . . . . .
H4C1 H 0.564498 0.647712 0.413061 0.066 Uiso 1 1 calc R U . . .
H4C2 H 0.542516 0.711497 0.445193 0.066 Uiso 1 1 calc R U . . .
O5C O 0.5230(2) 0.6140(7) 0.4010(4) 0.038(3) Uani 1 1 d . . . . .
C6C C 0.5247(3) 0.5377(12) 0.4378(6) 0.044(4) Uani 1 1 d . . . . .
H6C1 H 0.521511 0.560810 0.474191 0.053 Uiso 1 1 calc R U . . .
H6C2 H 0.544371 0.508383 0.438086 0.053 Uiso 1 1 calc R U . . .
C7C C 0.5018(4) 0.4671(11) 0.4216(7) 0.056(5) Uani 1 1 d . . . . .
H7C1 H 0.504464 0.446612 0.384515 0.067 Uiso 1 1 calc R U . . .
H7C2 H 0.503870 0.411306 0.444972 0.067 Uiso 1 1 calc R U . . .
O8C O 0.4736(2) 0.5052(8) 0.4249(4) 0.045(3) Uani 1 1 d . . . . .
C9C C 0.4514(4) 0.4386(11) 0.4096(6) 0.047(4) Uani 1 1 d . . . . .
H9C1 H 0.452644 0.384255 0.434180 0.057 Uiso 1 1 calc R U . . .
H9C2 H 0.454468 0.415487 0.373158 0.057 Uiso 1 1 calc R U . . .
C10C C 0.4218(3) 0.4837(11) 0.4111(6) 0.046(4) Uani 1 1 d . . . . .
H10I H 0.406208 0.437441 0.401430 0.056 Uiso 1 1 calc R U . . .
H10J H 0.418712 0.507821 0.447245 0.056 Uiso 1 1 calc R U . . .
O11C O 0.4209(2) 0.5600(8) 0.3731(4) 0.044(3) Uani 1 1 d . . . . .
C12C C 0.3936(4) 0.5963(13) 0.3664(8) 0.066(6) Uani 1 1 d . . . . .
H12I H 0.388404 0.629536 0.399146 0.079 Uiso 1 1 calc R U . . .
H12J H 0.379191 0.545225 0.359241 0.079 Uiso 1 1 calc R U . . .
C13C C 0.3928(3) 0.6654(12) 0.3190(6) 0.045(4) Uani 1 1 d . . . . .
H13I H 0.398551 0.631939 0.286631 0.054 Uiso 1 1 calc R U . . .
H13J H 0.372589 0.689187 0.312170 0.054 Uiso 1 1 calc R U . . .
O14C O 0.4123(2) 0.7426(8) 0.3295(4) 0.046(3) Uani 1 1 d . . . . .
C15C C 0.4155(4) 0.7973(12) 0.2829(6) 0.057(5) Uani 1 1 d . . . . .
H15I H 0.396290 0.822588 0.269520 0.068 Uiso 1 1 calc R U . . .
H15J H 0.423645 0.758497 0.254571 0.068 Uiso 1 1 calc R U . . .
C16C C 0.4364(4) 0.8769(12) 0.2987(7) 0.053(5) Uani 1 1 d . . . . .
H16I H 0.436814 0.923266 0.269390 0.063 Uiso 1 1 calc R U . . .
H16J H 0.429682 0.909294 0.330667 0.063 Uiso 1 1 calc R U . . .
O17C O 0.4649(2) 0.8398(7) 0.3097(4) 0.046(3) Uani 1 1 d . . . . .
C18C C 0.4855(4) 0.9130(13) 0.3227(9) 0.074(6) Uani 1 1 d . . . . .
H18I H 0.481997 0.940112 0.358045 0.088 Uiso 1 1 calc R U . . .
H18J H 0.483894 0.963703 0.295707 0.088 Uiso 1 1 calc R U . . .
N21C N 0.4542(4) 0.7236(13) 0.4784(7) 0.089(4) Uani 0.615(6) 1 d D U P A 1
H21A H 0.439000 0.764900 0.476490 0.107 Uiso 0.615(6) 1 calc R U P A 1
H21B H 0.447575 0.670215 0.493523 0.107 Uiso 0.615(6) 1 calc R U P A 1
C22C C 0.4753(8) 0.761(2) 0.5132(18) 0.092(5) Uani 0.615(6) 1 d D U P A 1
H22A H 0.493041 0.721255 0.510003 0.110 Uiso 0.615(6) 1 calc R U P A 1
H22B H 0.468548 0.749345 0.549360 0.110 Uiso 0.615(6) 1 calc R U P A 1
C23C C 0.4856(9) 0.8609(18) 0.5124(17) 0.103(7) Uani 0.615(6) 1 d D U P A 1
H23A H 0.489146 0.875978 0.474846 0.123 Uiso 0.615(6) 1 calc R U P A 1
H23B H 0.468840 0.900117 0.522230 0.123 Uiso 0.615(6) 1 calc R U P A 1
N24C N 0.5097(9) 0.892(3) 0.5425(15) 0.167(13) Uani 0.615(6) 1 d D U P A 1
H24A H 0.517256 0.943372 0.526927 0.250 Uiso 0.615(6) 1 calc R U P A 1
H24B H 0.523472 0.845544 0.544806 0.250 Uiso 0.615(6) 1 calc R U P A 1
H24C H 0.504305 0.906824 0.575749 0.250 Uiso 0.001 1 calc R U P A 1
N31C N 0.4542(4) 0.7236(13) 0.4784(7) 0.089(4) Uani 0.385(6) 1 d . U P A 2
H31A H 0.440723 0.770621 0.478083 0.107 Uiso 0.385(6) 1 calc R U P A 2
H31B H 0.446453 0.672531 0.494161 0.107 Uiso 0.385(6) 1 calc R U P A 2
C32C C 0.4845(14) 0.757(5) 0.513(3) 0.092(5) Uani 0.385(6) 1 d . U P A 2
H32A H 0.485893 0.736895 0.551047 0.110 Uiso 0.385(6) 1 calc R U P A 2
H32B H 0.503047 0.747924 0.495573 0.110 Uiso 0.385(6) 1 calc R U P A 2
C33C C 0.4683(14) 0.861(4) 0.502(3) 0.094(7) Uani 0.385(6) 1 d . U P A 2
H33A H 0.446678 0.854806 0.502048 0.113 Uiso 0.385(6) 1 calc R U P A 2
H33B H 0.474862 0.907113 0.529749 0.113 Uiso 0.385(6) 1 calc R U P A 2
N34C N 0.4770(11) 0.888(3) 0.4523(18) 0.099(11) Uani 0.385(6) 1 d . U P A 2
H34A H 0.495227 0.913746 0.455708 0.149 Uiso 0.385(6) 1 calc R U P A 2
H34B H 0.464095 0.931410 0.438104 0.149 Uiso 0.385(6) 1 calc R U P A 2
H34C H 0.477202 0.837137 0.430558 0.149 Uiso 0.001 1 calc R U P A 2
N41C N 0.4639(5) 0.5577(16) 0.2731(9) 0.054(5) Uani 0.615(6) 1 d D U P A 1
H41A H 0.447437 0.521768 0.273804 0.065 Uiso 0.615(6) 1 calc R U P A 1
H41B H 0.461998 0.595089 0.243778 0.065 Uiso 0.615(6) 1 calc R U P A 1
C42C C 0.4876(8) 0.500(3) 0.2683(16) 0.085(9) Uani 0.615(6) 1 d D U P A 1
H42A H 0.478834 0.436495 0.263647 0.102 Uiso 0.615(6) 1 calc R U P A 1
H42B H 0.497480 0.499596 0.304377 0.102 Uiso 0.615(6) 1 calc R U P A 1
N51C N 0.4785(8) 0.610(3) 0.2576(14) 0.054(5) Uani 0.385(6) 1 d D U P A 2
H51A H 0.461663 0.602982 0.236907 0.065 Uiso 0.385(6) 1 calc R U P A 2
H51B H 0.491261 0.647879 0.240816 0.065 Uiso 0.385(6) 1 calc R U P A 2
C52C C 0.4908(14) 0.527(4) 0.2738(19) 0.085(9) Uani 0.385(6) 1 d D U P A 2
H52A H 0.476552 0.474151 0.273917 0.102 Uiso 0.385(6) 1 calc R U P A 2
H52B H 0.502359 0.530462 0.308190 0.102 Uiso 0.385(6) 1 calc R U P A 2
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'
K K 0.2009 0.2494 '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'
Pb Pb -3.3944 10.1111 '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
C2 C1 C5 109.2(13) . . ?
C2 C1 C6 126.0(15) . . ?
C5 C1 C6 124.4(13) . . ?
C2 C1 Ru1 70.4(8) . . ?
C5 C1 Ru1 70.6(8) . . ?
C6 C1 Ru1 131.0(10) . . ?
C1 C2 C3 107.2(13) . . ?
C1 C2 C7 125.7(15) . . ?
C3 C2 C7 125.8(15) . . ?
C1 C2 Ru1 72.1(8) . . ?
C3 C2 Ru1 71.5(8) . . ?
C7 C2 Ru1 131.7(10) . . ?
C2 C3 C4 108.3(13) . . ?
C2 C3 C8 123.4(14) . . ?
C4 C3 C8 128.2(13) . . ?
C2 C3 Ru1 70.4(8) . . ?
C4 C3 Ru1 70.5(8) . . ?
C8 C3 Ru1 128.2(11) . . ?
C5 C4 C3 108.9(13) . . ?
C5 C4 C9 124.3(14) . . ?
C3 C4 C9 126.4(13) . . ?
C5 C4 Ru1 71.9(8) . . ?
C3 C4 Ru1 71.3(8) . . ?
C9 C4 Ru1 128.1(10) . . ?
C4 C5 C1 106.3(13) . . ?
C4 C5 C10 125.7(15) . . ?
C1 C5 C10 127.1(14) . . ?
C4 C5 Ru1 70.6(8) . . ?
C1 C5 Ru1 70.7(8) . . ?
C10 C5 Ru1 131.9(11) . . ?
C1 C6 H6A1 109.5 . . ?
C1 C6 H6A2 109.5 . . ?
H6A1 C6 H6A2 109.5 . . ?
C1 C6 H6A3 109.5 . . ?
H6A1 C6 H6A3 109.5 . . ?
H6A2 C6 H6A3 109.5 . . ?
C2 C7 H7A1 109.5 . . ?
C2 C7 H7A2 109.5 . . ?
H7A1 C7 H7A2 109.5 . . ?
C2 C7 H7A3 109.5 . . ?
H7A1 C7 H7A3 109.5 . . ?
H7A2 C7 H7A3 109.5 . . ?
C3 C8 H8A1 109.5 . . ?
C3 C8 H8A2 109.5 . . ?
H8A1 C8 H8A2 109.5 . . ?
C3 C8 H8A3 109.5 . . ?
H8A1 C8 H8A3 109.5 . . ?
H8A2 C8 H8A3 109.5 . . ?
C4 C9 H9A1 109.5 . . ?
C4 C9 H9A2 109.5 . . ?
H9A1 C9 H9A2 109.5 . . ?
C4 C9 H9A3 109.5 . . ?
H9A1 C9 H9A3 109.5 . . ?
H9A2 C9 H9A3 109.5 . . ?
C5 C10 H101 109.5 . . ?
C5 C10 H102 109.5 . . ?
H101 C10 H102 109.5 . . ?
C5 C10 H103 109.5 . . ?
H101 C10 H103 109.5 . . ?
H102 C10 H103 109.5 . . ?
C2 Ru1 C4 64.2(5) . . ?
C2 Ru1 C3 38.0(5) . . ?
C4 Ru1 C3 38.3(5) . . ?
C2 Ru1 C5 64.5(6) . . ?
C4 Ru1 C5 37.5(5) . . ?
C3 Ru1 C5 63.5(5) . . ?
C2 Ru1 C1 37.6(5) . . ?
C4 Ru1 C1 63.1(5) . . ?
C3 Ru1 C1 62.6(5) . . ?
C5 Ru1 C1 38.7(5) . . ?
C2 Ru1 Pb2 89.8(4) . . ?
C4 Ru1 Pb2 151.4(4) . . ?
C3 Ru1 Pb2 123.8(4) . . ?
C5 Ru1 Pb2 121.9(4) . . ?
C1 Ru1 Pb2 89.2(4) . . ?
C2 Ru1 Pb6 123.8(4) . . ?
C4 Ru1 Pb6 121.2(4) . . ?
C3 Ru1 Pb6 151.2(4) . . ?
C5 Ru1 Pb6 88.9(4) . . ?
C1 Ru1 Pb6 90.9(3) . . ?
Pb2 Ru1 Pb6 62.60(3) . . ?
C2 Ru1 Pb4 122.7(4) . . ?
C4 Ru1 Pb4 92.0(4) . . ?
C3 Ru1 Pb4 90.8(4) . . ?
C5 Ru1 Pb4 124.8(4) . . ?
C1 Ru1 Pb4 152.4(4) . . ?
Pb2 Ru1 Pb4 113.08(4) . . ?
Pb6 Ru1 Pb4 113.22(4) . . ?
C2 Ru1 Pb3 89.6(4) . . ?
C4 Ru1 Pb3 125.3(4) . . ?
C3 Ru1 Pb3 91.5(4) . . ?
C5 Ru1 Pb3 153.0(4) . . ?
C1 Ru1 Pb3 121.9(4) . . ?
Pb2 Ru1 Pb3 62.11(3) . . ?
Pb6 Ru1 Pb3 113.42(4) . . ?
Pb4 Ru1 Pb3 61.76(3) . . ?
C2 Ru1 Pb5 153.1(4) . . ?
C4 Ru1 Pb5 90.0(4) . . ?
C3 Ru1 Pb5 122.7(4) . . ?
C5 Ru1 Pb5 90.7(4) . . ?
C1 Ru1 Pb5 125.2(4) . . ?
Pb2 Ru1 Pb5 113.42(4) . . ?
Pb6 Ru1 Pb5 62.15(3) . . ?
Pb4 Ru1 Pb5 61.94(3) . . ?
Pb3 Ru1 Pb5 112.70(4) . . ?
Ru1 Pb2 Pb3 59.44(3) . . ?
Ru1 Pb2 Pb6 59.00(3) . . ?
Pb3 Pb2 Pb6 108.33(2) . . ?
Ru1 Pb2 Pb7 107.46(3) . . ?
Pb3 Pb2 Pb7 108.68(2) . . ?
Pb6 Pb2 Pb7 61.584(19) . . ?
Ru1 Pb2 Pb8 108.68(3) . . ?
Pb3 Pb2 Pb8 62.439(19) . . ?
Pb6 Pb2 Pb8 109.01(2) . . ?
Pb7 Pb2 Pb8 58.509(17) . . ?
Ru1 Pb2 K1 169.54(5) . . ?
Pb3 Pb2 K1 131.02(5) . . ?
Pb6 Pb2 K1 112.50(5) . . ?
Pb7 Pb2 K1 70.46(5) . . ?
Pb8 Pb2 K1 79.29(5) . . ?
Ru1 Pb3 Pb4 59.06(3) . . ?
Ru1 Pb3 Pb2 58.45(3) . . ?
Pb4 Pb3 Pb2 107.86(2) . . ?
Ru1 Pb3 Pb9 108.49(3) . . ?
Pb4 Pb3 Pb9 62.837(19) . . ?
Pb2 Pb3 Pb9 109.15(2) . . ?
Ru1 Pb3 Pb8 107.58(3) . . ?
Pb4 Pb3 Pb8 109.44(2) . . ?
Pb2 Pb3 Pb8 62.006(18) . . ?
Pb9 Pb3 Pb8 58.787(18) . . ?
Ru1 Pb3 K2 126.73(6) . . ?
Pb4 Pb3 K2 80.18(5) . . ?
Pb2 Pb3 K2 171.66(5) . . ?
Pb9 Pb3 K2 76.22(5) . . ?
Pb8 Pb3 K2 118.08(5) . . ?
Ru1 Pb4 Pb3 59.18(3) . . ?
Ru1 Pb4 Pb5 59.19(3) . . ?
Pb3 Pb4 Pb5 108.35(2) . . ?
Ru1 Pb4 Pb10 107.94(3) . . ?
Pb3 Pb4 Pb10 108.03(2) . . ?
Pb5 Pb4 Pb10 62.574(19) . . ?
Ru1 Pb4 Pb9 107.64(3) . . ?
Pb3 Pb4 Pb9 61.627(19) . . ?
Pb5 Pb4 Pb9 108.89(2) . . ?
Pb10 Pb4 Pb9 57.869(18) . . ?
Ru1 Pb5 Pb4 58.87(3) . . ?
Ru1 Pb5 Pb6 58.64(3) . . ?
Pb4 Pb5 Pb6 107.84(2) . . ?
Ru1 Pb5 Pb11 107.47(3) . . ?
Pb4 Pb5 Pb11 108.28(2) . . ?
Pb6 Pb5 Pb11 62.542(18) . . ?
Ru1 Pb5 Pb10 107.14(3) . . ?
Pb4 Pb5 Pb10 61.84(2) . . ?
Pb6 Pb5 Pb10 108.55(2) . . ?
Pb11 Pb5 Pb10 57.900(18) . . ?
Ru1 Pb6 Pb5 59.21(3) . . ?
Ru1 Pb6 Pb2 58.40(3) . . ?
Pb5 Pb6 Pb2 107.62(2) . . ?
Ru1 Pb6 Pb7 107.50(3) . . ?
Pb5 Pb6 Pb7 108.43(2) . . ?
Pb2 Pb6 Pb7 62.23(2) . . ?
Ru1 Pb6 Pb11 107.27(3) . . ?
Pb5 Pb6 Pb11 61.727(19) . . ?
Pb2 Pb6 Pb11 108.09(2) . . ?
Pb7 Pb6 Pb11 58.050(18) . . ?
Pb11 Pb7 Pb8 108.12(2) . . ?
Pb11 Pb7 Pb12 60.271(18) . . ?
Pb8 Pb7 Pb12 59.829(18) . . ?
Pb11 Pb7 Pb6 61.691(19) . . ?
Pb8 Pb7 Pb6 106.46(2) . . ?
Pb12 Pb7 Pb6 108.69(2) . . ?
Pb11 Pb7 Pb2 106.19(2) . . ?
Pb8 Pb7 Pb2 60.766(19) . . ?
Pb12 Pb7 Pb2 107.43(2) . . ?
Pb6 Pb7 Pb2 56.184(17) . . ?
Pb11 Pb7 K1 162.68(5) . . ?
Pb8 Pb7 K1 75.20(5) . . ?
Pb12 Pb7 K1 131.18(5) . . ?
Pb6 Pb7 K1 100.99(5) . . ?
Pb2 Pb7 K1 59.89(5) . . ?
Pb7 Pb8 Pb12 60.518(19) . . ?
Pb7 Pb8 Pb9 107.62(2) . . ?
Pb12 Pb8 Pb9 59.974(18) . . ?
Pb7 Pb8 Pb2 60.726(19) . . ?
Pb12 Pb8 Pb2 107.94(2) . . ?
Pb9 Pb8 Pb2 105.09(2) . . ?
Pb7 Pb8 Pb3 104.96(2) . . ?
Pb12 Pb8 Pb3 107.09(2) . . ?
Pb9 Pb8 Pb3 60.200(18) . . ?
Pb2 Pb8 Pb3 55.555(17) . . ?
Pb10 Pb9 Pb12 60.239(19) . . ?
Pb10 Pb9 Pb8 107.71(2) . . ?
Pb12 Pb9 Pb8 59.876(18) . . ?
Pb10 Pb9 Pb3 105.45(2) . . ?
Pb12 Pb9 Pb3 107.64(2) . . ?
Pb8 Pb9 Pb3 61.012(19) . . ?
Pb10 Pb9 Pb4 60.75(2) . . ?
Pb12 Pb9 Pb4 107.56(2) . . ?
Pb8 Pb9 Pb4 105.39(2) . . ?
Pb3 Pb9 Pb4 55.537(17) . . ?
Pb10 Pb9 K2 125.32(5) . . ?
Pb12 Pb9 K2 164.52(5) . . ?
Pb8 Pb9 K2 105.64(5) . . ?
Pb3 Pb9 K2 57.68(4) . . ?
Pb4 Pb9 K2 69.37(5) . . ?
Pb9 Pb10 Pb11 108.41(2) . . ?
Pb9 Pb10 Pb12 60.302(19) . . ?
Pb11 Pb10 Pb12 60.463(18) . . ?
Pb9 Pb10 Pb4 61.380(19) . . ?
Pb11 Pb10 Pb4 105.44(2) . . ?
Pb12 Pb10 Pb4 108.09(2) . . ?
Pb9 Pb10 Pb5 106.09(2) . . ?
Pb11 Pb10 Pb5 60.643(19) . . ?
Pb12 Pb10 Pb5 107.93(2) . . ?
Pb4 Pb10 Pb5 55.584(17) . . ?
Pb7 Pb11 Pb10 108.13(2) . . ?
Pb7 Pb11 Pb12 60.608(19) . . ?
Pb10 Pb11 Pb12 60.143(18) . . ?
Pb7 Pb11 Pb5 105.36(2) . . ?
Pb10 Pb11 Pb5 61.457(19) . . ?
Pb12 Pb11 Pb5 108.31(2) . . ?
Pb7 Pb11 Pb6 60.259(18) . . ?
Pb10 Pb11 Pb6 105.95(2) . . ?
Pb12 Pb11 Pb6 107.84(2) . . ?
Pb5 Pb11 Pb6 55.731(17) . . ?
Pb8 Pb12 Pb10 107.31(2) . . ?
Pb8 Pb12 Pb9 60.15(2) . . ?
Pb10 Pb12 Pb9 59.459(19) . . ?
Pb8 Pb12 Pb11 107.06(2) . . ?
Pb10 Pb12 Pb11 59.394(19) . . ?
Pb9 Pb12 Pb11 106.90(2) . . ?
Pb8 Pb12 Pb7 59.653(18) . . ?
Pb10 Pb12 Pb7 106.36(2) . . ?
Pb9 Pb12 Pb7 107.08(2) . . ?
Pb11 Pb12 Pb7 59.121(18) . . ?
O14D K1 O2D 119.5(5) . . ?
O8A K1 O2A 117.4(4) . . ?
O14D K1 O17D 60.0(4) . . ?
O2D K1 O17D 59.8(4) . . ?
O8A K1 O14A 117.1(4) . . ?
O2A K1 O14A 114.7(4) . . ?
O8A K1 O11A 59.6(4) . . ?
O2A K1 O11A 153.5(5) . . ?
O14A K1 O11A 57.9(3) . . ?
O14D K1 O11D 58.1(4) . . ?
O2D K1 O11D 152.2(7) . . ?
O17D K1 O11D 112.9(5) . . ?
O8A K1 O5A 59.0(3) . . ?
O2A K1 O5A 58.4(3) . . ?
O14A K1 O5A 147.5(4) . . ?
O11A K1 O5A 112.4(4) . . ?
O14D K1 O8D 114.9(5) . . ?
O2D K1 O8D 113.5(5) . . ?
O17D K1 O8D 148.8(6) . . ?
O11D K1 O8D 57.2(4) . . ?
O8A K1 O17A 148.6(4) . . ?
O2A K1 O17A 57.6(4) . . ?
O14A K1 O17A 57.2(3) . . ?
O11A K1 O17A 109.7(4) . . ?
O5A K1 O17A 107.6(4) . . ?
O14D K1 O5D 147.9(6) . . ?
O2D K1 O5D 57.3(4) . . ?
O17D K1 O5D 110.0(5) . . ?
O11D K1 O5D 108.4(5) . . ?
O8D K1 O5D 56.2(3) . . ?
O2A C1A C18A 108.9(11) . . ?
O2A C1A H1A1 109.9 . . ?
C18A C1A H1A1 109.9 . . ?
O2A C1A H1A2 109.9 . . ?
C18A C1A H1A2 109.9 . . ?
H1A1 C1A H1A2 108.3 . . ?
C3A O2A C1A 111.2(10) . . ?
C3A O2A K1 120.5(8) . . ?
C1A O2A K1 121.5(8) . . ?
O2A C3A C4A 108.2(12) . . ?
O2A C3A H3A1 110.0 . . ?
C4A C3A H3A1 110.0 . . ?
O2A C3A H3A2 110.0 . . ?
C4A C3A H3A2 110.0 . . ?
H3A1 C3A H3A2 108.4 . . ?
O5A C4A C3A 109.2(13) . . ?
O5A C4A H4A1 109.8 . . ?
C3A C4A H4A1 109.8 . . ?
O5A C4A H4A2 109.8 . . ?
C3A C4A H4A2 109.8 . . ?
H4A1 C4A H4A2 108.3 . . ?
C6A O5A C4A 114.6(11) . . ?
C6A O5A K1 110.9(10) . . ?
C4A O5A K1 106.7(10) . . ?
O5A C6A C7A 111.7(13) . . ?
O5A C6A H6A4 109.3 . . ?
C7A C6A H6A4 109.3 . . ?
O5A C6A H6A5 109.3 . . ?
C7A C6A H6A5 109.3 . . ?
H6A4 C6A H6A5 107.9 . . ?
O8A C7A C6A 110.9(12) . . ?
O8A C7A H7A4 109.5 . . ?
C6A C7A H7A4 109.5 . . ?
O8A C7A H7A5 109.5 . . ?
C6A C7A H7A5 109.5 . . ?
H7A4 C7A H7A5 108.1 . . ?
C9A O8A C7A 111.8(11) . . ?
C9A O8A K1 120.7(9) . . ?
C7A O8A K1 118.8(9) . . ?
O8A C9A C10A 110.5(11) . . ?
O8A C9A H9A4 109.6 . . ?
C10A C9A H9A4 109.6 . . ?
O8A C9A H9A5 109.6 . . ?
C10A C9A H9A5 109.6 . . ?
H9A4 C9A H9A5 108.1 . . ?
O11A C10A C9A 111.1(11) . . ?
O11A C10A H10A 109.4 . . ?
C9A C10A H10A 109.4 . . ?
O11A C10A H10B 109.4 . . ?
C9A C10A H10B 109.4 . . ?
H10A C10A H10B 108.0 . . ?
C10A O11A C12A 111.2(11) . . ?
C10A O11A K1 107.7(11) . . ?
C12A O11A K1 110.2(11) . . ?
O11A C12A C13A 114.6(13) . . ?
O11A C12A H12A 108.6 . . ?
C13A C12A H12A 108.6 . . ?
O11A C12A H12B 108.6 . . ?
C13A C12A H12B 108.6 . . ?
H12A C12A H12B 107.6 . . ?
O14A C13A C12A 116.1(14) . . ?
O14A C13A H13A 108.3 . . ?
C12A C13A H13A 108.3 . . ?
O14A C13A H13B 108.3 . . ?
C12A C13A H13B 108.3 . . ?
H13A C13A H13B 107.4 . . ?
C13A O14A C15A 116.3(11) . . ?
C13A O14A K1 119.9(9) . . ?
C15A O14A K1 119.5(9) . . ?
O14A C15A C16A 107.9(13) . . ?
O14A C15A H15A 110.1 . . ?
C16A C15A H15A 110.1 . . ?
O14A C15A H15B 110.1 . . ?
C16A C15A H15B 110.1 . . ?
H15A C15A H15B 108.4 . . ?
O17A C16A C15A 107.9(12) . . ?
O17A C16A H16A 110.1 . . ?
C15A C16A H16A 110.1 . . ?
O17A C16A H16B 110.1 . . ?
C15A C16A H16B 110.1 . . ?
H16A C16A H16B 108.4 . . ?
C16A O17A C18A 111.4(11) . . ?
C16A O17A K1 111.6(10) . . ?
C18A O17A K1 105.6(10) . . ?
O17A C18A C1A 108.1(11) . . ?
O17A C18A H18A 110.1 . . ?
C1A C18A H18A 110.1 . . ?
O17A C18A H18B 110.1 . . ?
C1A C18A H18B 110.1 . . ?
H18A C18A H18B 108.4 . . ?
O2D C1D C18D 109.1(13) . . ?
O2D C1D H1D1 109.9 . . ?
C18D C1D H1D1 109.9 . . ?
O2D C1D H1D2 109.9 . . ?
C18D C1D H1D2 109.9 . . ?
H1D1 C1D H1D2 108.3 . . ?
C3D O2D C1D 110.8(11) . . ?
C3D O2D K1 123.5(10) . . ?
C1D O2D K1 118.4(9) . . ?
O2D C3D C4D 107.3(13) . . ?
O2D C3D H3D1 110.2 . . ?
C4D C3D H3D1 110.2 . . ?
O2D C3D H3D2 110.2 . . ?
C4D C3D H3D2 110.2 . . ?
H3D1 C3D H3D2 108.5 . . ?
O5D C4D C3D 108.4(14) . . ?
O5D C4D H4D1 110.0 . . ?
C3D C4D H4D1 110.0 . . ?
O5D C4D H4D2 110.0 . . ?
C3D C4D H4D2 110.0 . . ?
H4D1 C4D H4D2 108.4 . . ?
C6D O5D C4D 112.8(12) . . ?
C6D O5D K1 110.7(13) . . ?
C4D O5D K1 105.2(13) . . ?
O5D C6D C7D 112.9(15) . . ?
O5D C6D H6D1 109.0 . . ?
C7D C6D H6D1 109.0 . . ?
O5D C6D H6D2 109.0 . . ?
C7D C6D H6D2 109.0 . . ?
H6D1 C6D H6D2 107.8 . . ?
O8D C7D C6D 110.4(14) . . ?
O8D C7D H7D1 109.6 . . ?
C6D C7D H7D1 109.6 . . ?
O8D C7D H7D2 109.6 . . ?
C6D C7D H7D2 109.6 . . ?
H7D1 C7D H7D2 108.1 . . ?
C9D O8D C7D 113.2(12) . . ?
C9D O8D K1 120.0(10) . . ?
C7D O8D K1 121.0(10) . . ?
O8D C9D C10D 112.5(12) . . ?
O8D C9D H9D1 109.1 . . ?
C10D C9D H9D1 109.1 . . ?
O8D C9D H9D2 109.1 . . ?
C10D C9D H9D2 109.1 . . ?
H9D1 C9D H9D2 107.8 . . ?
O11D C10D C9D 111.2(12) . . ?
O11D C10D H10C 109.4 . . ?
C9D C10D H10C 109.4 . . ?
O11D C10D H10D 109.4 . . ?
C9D C10D H10D 109.4 . . ?
H10C C10D H10D 108.0 . . ?
C10D O11D C12D 121.7(13) . . ?
C10D O11D K1 115.7(14) . . ?
C12D O11D K1 120.7(9) . . ?
O11D C12D C13D 115.7(13) . . ?
O11D C12D H12C 108.4 . . ?
C13D C12D H12C 108.4 . . ?
O11D C12D H12D 108.4 . . ?
C13D C12D H12D 108.4 . . ?
H12C C12D H12D 107.4 . . ?
O14D C13D C12D 120.6(14) . . ?
O14D C13D H13C 107.2 . . ?
C12D C13D H13C 107.2 . . ?
O14D C13D H13D 107.2 . . ?
C12D C13D H13D 107.2 . . ?
H13C C13D H13D 106.8 . . ?
C13D O14D C15D 112.7(13) . . ?
C13D O14D K1 123.9(9) . . ?
C15D O14D K1 117.2(10) . . ?
O14D C15D C16D 109.0(14) . . ?
O14D C15D H15C 109.9 . . ?
C16D C15D H15C 109.9 . . ?
O14D C15D H15D 109.9 . . ?
C16D C15D H15D 109.9 . . ?
H15C C15D H15D 108.3 . . ?
O17D C16D C15D 106.8(14) . . ?
O17D C16D H16C 110.4 . . ?
C15D C16D H16C 110.4 . . ?
O17D C16D H16D 110.4 . . ?
C15D C16D H16D 110.4 . . ?
H16C C16D H16D 108.6 . . ?
C16D O17D C18D 111.8(12) . . ?
C16D O17D K1 109.0(13) . . ?
C18D O17D K1 108.3(13) . . ?
O17D C18D C1D 109.0(13) . . ?
O17D C18D H18C 109.9 . . ?
C1D C18D H18C 109.9 . . ?
O17D C18D H18D 109.9 . . ?
C1D C18D H18D 109.9 . . ?
H18C C18D H18D 108.3 . . ?
O2E K2 O17E 61.5(5) . . ?
O14B K2 O2B 116.3(3) . . ?
O14B K2 O8B 115.7(3) . . ?
O2B K2 O8B 114.0(3) . . ?
O2E K2 O14E 119.0(7) . . ?
O17E K2 O14E 58.4(4) . . ?
O2E K2 O5E 59.5(5) . . ?
O17E K2 O5E 114.9(7) . . ?
O14E K2 O5E 145.9(9) . . ?
O14B K2 O11B 57.9(3) . . ?
O2B K2 O11B 146.2(4) . . ?
O8B K2 O11B 58.0(3) . . ?
O14B K2 O5B 150.4(4) . . ?
O2B K2 O5B 57.3(3) . . ?
O8B K2 O5B 57.2(3) . . ?
O11B K2 O5B 109.5(3) . . ?
O14B K2 O17B 58.2(3) . . ?
O2B K2 O17B 58.2(3) . . ?
O8B K2 O17B 145.9(4) . . ?
O11B K2 O17B 108.2(3) . . ?
O5B K2 O17B 109.6(3) . . ?
O2E K2 O8E 116.3(7) . . ?
O17E K2 O8E 149.9(9) . . ?
O14E K2 O8E 110.2(6) . . ?
O5E K2 O8E 57.0(4) . . ?
O2E K2 O11E 146.5(10) . . ?
O17E K2 O11E 108.4(6) . . ?
O14E K2 O11E 55.2(4) . . ?
O5E K2 O11E 105.5(6) . . ?
O8E K2 O11E 55.1(5) . . ?
O2B C1B C18B 109.1(10) . . ?
O2B C1B H1B1 109.9 . . ?
C18B C1B H1B1 109.9 . . ?
O2B C1B H1B2 109.9 . . ?
C18B C1B H1B2 109.9 . . ?
H1B1 C1B H1B2 108.3 . . ?
C3B O2B C1B 111.2(10) . . ?
C3B O2B K2 121.8(8) . . ?
C1B O2B K2 119.8(7) . . ?
O2B C3B C4B 108.4(11) . . ?
O2B C3B H3B1 110.0 . . ?
C4B C3B H3B1 110.0 . . ?
O2B C3B H3B2 110.0 . . ?
C4B C3B H3B2 110.0 . . ?
H3B1 C3B H3B2 108.4 . . ?
O5B C4B C3B 109.3(12) . . ?
O5B C4B H4B1 109.8 . . ?
C3B C4B H4B1 109.8 . . ?
O5B C4B H4B2 109.8 . . ?
C3B C4B H4B2 109.8 . . ?
H4B1 C4B H4B2 108.3 . . ?
C6B O5B C4B 113.9(10) . . ?
C6B O5B K2 106.8(10) . . ?
C4B O5B K2 111.1(9) . . ?
O5B C6B C7B 111.3(12) . . ?
O5B C6B H6B1 109.4 . . ?
C7B C6B H6B1 109.4 . . ?
O5B C6B H6B2 109.4 . . ?
C7B C6B H6B2 109.4 . . ?
H6B1 C6B H6B2 108.0 . . ?
O8B C7B C6B 109.0(12) . . ?
O8B C7B H7B1 109.9 . . ?
C6B C7B H7B1 109.9 . . ?
O8B C7B H7B2 109.9 . . ?
C6B C7B H7B2 109.9 . . ?
H7B1 C7B H7B2 108.3 . . ?
C9B O8B C7B 112.6(10) . . ?
C9B O8B K2 119.4(8) . . ?
C7B O8B K2 119.8(8) . . ?
O8B C9B C10B 111.1(10) . . ?
O8B C9B H9B1 109.4 . . ?
C10B C9B H9B1 109.4 . . ?
O8B C9B H9B2 109.4 . . ?
C10B C9B H9B2 109.4 . . ?
H9B1 C9B H9B2 108.0 . . ?
O11B C10B C9B 110.4(10) . . ?
O11B C10B H10E 109.6 . . ?
C9B C10B H10E 109.6 . . ?
O11B C10B H10F 109.6 . . ?
C9B C10B H10F 109.6 . . ?
H10E C10B H10F 108.1 . . ?
C10B O11B C12B 114.5(10) . . ?
C10B O11B K2 114.7(9) . . ?
C12B O11B K2 105.4(9) . . ?
O11B C12B C13B 109.8(12) . . ?
O11B C12B H12E 109.7 . . ?
C13B C12B H12E 109.7 . . ?
O11B C12B H12F 109.7 . . ?
C13B C12B H12F 109.7 . . ?
H12E C12B H12F 108.2 . . ?
O14B C13B C12B 111.4(12) . . ?
O14B C13B H13E 109.4 . . ?
C12B C13B H13E 109.4 . . ?
O14B C13B H13F 109.4 . . ?
C12B C13B H13F 109.4 . . ?
H13E C13B H13F 108.0 . . ?
C13B O14B C15B 113.2(10) . . ?
C13B O14B K2 120.9(8) . . ?
C15B O14B K2 120.3(8) . . ?
O14B C15B C16B 109.1(12) . . ?
O14B C15B H15E 109.9 . . ?
C16B C15B H15E 109.9 . . ?
O14B C15B H15F 109.9 . . ?
C16B C15B H15F 109.9 . . ?
H15E C15B H15F 108.3 . . ?
O17B C16B C15B 108.4(11) . . ?
O17B C16B H16E 110.0 . . ?
C15B C16B H16E 110.0 . . ?
O17B C16B H16F 110.0 . . ?
C15B C16B H16F 110.0 . . ?
H16E C16B H16F 108.4 . . ?
C16B O17B C18B 111.0(10) . . ?
C16B O17B K2 108.0(9) . . ?
C18B O17B K2 107.8(9) . . ?
O17B C18B C1B 109.2(10) . . ?
O17B C18B H18E 109.8 . . ?
C1B C18B H18E 109.8 . . ?
O17B C18B H18F 109.8 . . ?
C1B C18B H18F 109.8 . . ?
H18E C18B H18F 108.3 . . ?
O2E C1E C18E 108.7(12) . . ?
O2E C1E H1E1 109.9 . . ?
C18E C1E H1E1 109.9 . . ?
O2E C1E H1E2 109.9 . . ?
C18E C1E H1E2 109.9 . . ?
H1E1 C1E H1E2 108.3 . . ?
C3E O2E C1E 112.4(13) . . ?
C3E O2E K2 123.7(11) . . ?
C1E O2E K2 119.3(10) . . ?
O2E C3E C4E 107.7(14) . . ?
O2E C3E H3E1 110.2 . . ?
C4E C3E H3E1 110.2 . . ?
O2E C3E H3E2 110.2 . . ?
C4E C3E H3E2 110.2 . . ?
H3E1 C3E H3E2 108.5 . . ?
O5E C4E C3E 109.8(15) . . ?
O5E C4E H4E1 109.7 . . ?
C3E C4E H4E1 109.7 . . ?
O5E C4E H4E2 109.7 . . ?
C3E C4E H4E2 109.7 . . ?
H4E1 C4E H4E2 108.2 . . ?
C6E O5E C4E 113.5(14) . . ?
C6E O5E K2 111.9(17) . . ?
C4E O5E K2 105.7(16) . . ?
O5E C6E C7E 114.3(16) . . ?
O5E C6E H6E1 108.7 . . ?
C7E C6E H6E1 108.7 . . ?
O5E C6E H6E2 108.7 . . ?
C7E C6E H6E2 108.7 . . ?
H6E1 C6E H6E2 107.6 . . ?
O8E C7E C6E 112.0(15) . . ?
O8E C7E H7E1 109.2 . . ?
C6E C7E H7E1 109.2 . . ?
O8E C7E H7E2 109.2 . . ?
C6E C7E H7E2 109.2 . . ?
H7E1 C7E H7E2 107.9 . . ?
C9E O8E C7E 113.7(13) . . ?
C9E O8E K2 123.8(10) . . ?
C7E O8E K2 118.3(10) . . ?
O8E C9E C10E 112.1(14) . . ?
O8E C9E H9E1 109.2 . . ?
C10E C9E H9E1 109.2 . . ?
O8E C9E H9E2 109.2 . . ?
C10E C9E H9E2 109.2 . . ?
H9E1 C9E H9E2 107.9 . . ?
O11E C10E C9E 111.4(14) . . ?
O11E C10E H10G 109.3 . . ?
C9E C10E H10G 109.3 . . ?
O11E C10E H10H 109.3 . . ?
C9E C10E H10H 109.3 . . ?
H10G C10E H10H 108.0 . . ?
C10E O11E C12E 114.7(13) . . ?
C10E O11E K2 111.2(18) . . ?
C12E O11E K2 113.7(14) . . ?
O11E C12E C13E 110.5(15) . . ?
O11E C12E H12G 109.5 . . ?
C13E C12E H12G 109.5 . . ?
O11E C12E H12H 109.5 . . ?
C13E C12E H12H 109.5 . . ?
H12G C12E H12H 108.1 . . ?
O14E C13E C12E 113.4(16) . . ?
O14E C13E H13G 108.9 . . ?
C12E C13E H13G 108.9 . . ?
O14E C13E H13H 108.9 . . ?
C12E C13E H13H 108.9 . . ?
H13G C13E H13H 107.7 . . ?
C13E O14E C15E 112.9(14) . . ?
C13E O14E K2 123.4(12) . . ?
C15E O14E K2 115.9(10) . . ?
O14E C15E C16E 109.0(13) . . ?
O14E C15E H15G 109.9 . . ?
C16E C15E H15G 109.9 . . ?
O14E C15E H15H 109.9 . . ?
C16E C15E H15H 109.9 . . ?
H15G C15E H15H 108.3 . . ?
O17E C16E C15E 107.3(14) . . ?
O17E C16E K2 48.4(10) . . ?
C15E C16E K2 87.3(10) . . ?
O17E C16E H16G 110.3 . . ?
C15E C16E H16G 110.3 . . ?
K2 C16E H16G 157.0 . . ?
O17E C16E H16H 110.3 . . ?
C15E C16E H16H 110.3 . . ?
K2 C16E H16H 77.3 . . ?
H16G C16E H16H 108.5 . . ?
C16E O17E C18E 111.1(12) . . ?
C16E O17E K2 109.4(13) . . ?
C18E O17E K2 105.4(12) . . ?
O17E C18E C1E 109.4(14) . . ?
O17E C18E K2 50.9(9) . . ?
C1E C18E K2 83.9(9) . . ?
O17E C18E H18G 109.8 . . ?
C1E C18E H18G 109.8 . . ?
K2 C18E H18G 78.9 . . ?
O17E C18E H18H 109.8 . . ?
C1E C18E H18H 109.8 . . ?
K2 C18E H18H 160.2 . . ?
H18G C18E H18H 108.3 . . ?
O11C K3 O17C 121.9(4) . . ?
O11C K3 O5C 119.8(3) . . ?
O17C K3 O5C 116.6(3) . . ?
O11C K3 O14C 61.8(3) . . ?
O17C K3 O14C 61.3(3) . . ?
O5C K3 O14C 177.2(3) . . ?
O11C K3 O8C 60.2(3) . . ?
O17C K3 O8C 176.5(3) . . ?
O5C K3 O8C 60.7(3) . . ?
O14C K3 O8C 121.3(3) . . ?
O11C K3 O2C 178.4(3) . . ?
O17C K3 O2C 59.1(3) . . ?
O5C K3 O2C 59.5(3) . . ?
O14C K3 O2C 119.0(3) . . ?
O8C K3 O2C 118.8(3) . . ?
O11C K3 N41C 70.9(5) . . ?
O17C K3 N41C 93.2(5) . . ?
O5C K3 N41C 94.0(5) . . ?
O14C K3 N41C 84.4(5) . . ?
O8C K3 N41C 85.0(5) . . ?
O2C K3 N41C 110.4(5) . . ?
O11C K3 N21C 83.6(4) . . ?
O17C K3 N21C 107.7(4) . . ?
O5C K3 N21C 91.5(4) . . ?
O14C K3 N21C 91.0(4) . . ?
O8C K3 N21C 74.9(4) . . ?
O2C K3 N21C 95.0(4) . . ?
N41C K3 N21C 153.2(6) . . ?
O11C K3 N31C 83.6(4) . . ?
O17C K3 N31C 107.7(4) . . ?
O5C K3 N31C 91.5(4) . . ?
O14C K3 N31C 91.0(4) . . ?
O8C K3 N31C 74.9(4) . . ?
O2C K3 N31C 95.0(4) . . ?
O11C K3 N51C 91.3(7) . . ?
O17C K3 N51C 77.1(7) . . ?
O5C K3 N51C 88.9(7) . . ?
O14C K3 N51C 88.7(7) . . ?
O8C K3 N51C 100.4(7) . . ?
O2C K3 N51C 90.1(8) . . ?
N31C K3 N51C 174.3(8) . . ?
O11C K3 C52C 85.6(12) . . ?
O17C K3 C52C 99.6(6) . . ?
O5C K3 C52C 72.1(12) . . ?
O14C K3 C52C 106.1(12) . . ?
O8C K3 C52C 77.7(6) . . ?
O2C K3 C52C 95.3(12) . . ?
N31C K3 C52C 152.4(7) . . ?
N51C K3 C52C 23.7(5) . . ?
O2C C1C C18C 108.4(16) . . ?
O2C C1C H1C1 110.0 . . ?
C18C C1C H1C1 110.0 . . ?
O2C C1C H1C2 110.0 . . ?
C18C C1C H1C2 110.0 . . ?
H1C1 C1C H1C2 108.4 . . ?
C3C O2C C1C 110.7(13) . . ?
C3C O2C K3 113.0(9) . . ?
C1C O2C K3 113.8(9) . . ?
O2C C3C C4C 109.0(13) . . ?
O2C C3C H3C1 109.9 . . ?
C4C C3C H3C1 109.9 . . ?
O2C C3C H3C2 109.9 . . ?
C4C C3C H3C2 109.9 . . ?
H3C1 C3C H3C2 108.3 . . ?
O5C C4C C3C 109.1(12) . . ?
O5C C4C H4C1 109.9 . . ?
C3C C4C H4C1 109.9 . . ?
O5C C4C H4C2 109.9 . . ?
C3C C4C H4C2 109.9 . . ?
H4C1 C4C H4C2 108.3 . . ?
C4C O5C C6C 112.6(11) . . ?
C4C O5C K3 118.8(9) . . ?
C6C O5C K3 117.1(8) . . ?
O5C C6C C7C 108.9(12) . . ?
O5C C6C H6C1 109.9 . . ?
C7C C6C H6C1 109.9 . . ?
O5C C6C H6C2 109.9 . . ?
C7C C6C H6C2 109.9 . . ?
H6C1 C6C H6C2 108.3 . . ?
O8C C7C C6C 110.7(13) . . ?
O8C C7C H7C1 109.5 . . ?
C6C C7C H7C1 109.5 . . ?
O8C C7C H7C2 109.5 . . ?
C6C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 108.1 . . ?
C7C O8C C9C 111.5(12) . . ?
C7C O8C K3 111.5(9) . . ?
C9C O8C K3 112.9(8) . . ?
O8C C9C C10C 109.7(13) . . ?
O8C C9C H9C1 109.7 . . ?
C10C C9C H9C1 109.7 . . ?
O8C C9C H9C2 109.7 . . ?
C10C C9C H9C2 109.7 . . ?
H9C1 C9C H9C2 108.2 . . ?
O11C C10C C9C 107.3(12) . . ?
O11C C10C H10I 110.3 . . ?
C9C C10C H10I 110.3 . . ?
O11C C10C H10J 110.3 . . ?
C9C C10C H10J 110.3 . . ?
H10I C10C H10J 108.5 . . ?
C12C O11C C10C 111.1(12) . . ?
C12C O11C K3 118.9(10) . . ?
C10C O11C K3 119.9(8) . . ?
O11C C12C C13C 108.7(13) . . ?
O11C C12C H12I 110.0 . . ?
C13C C12C H12I 110.0 . . ?
O11C C12C H12J 110.0 . . ?
C13C C12C H12J 110.0 . . ?
H12I C12C H12J 108.3 . . ?
O14C C13C C12C 111.1(12) . . ?
O14C C13C H13I 109.4 . . ?
C12C C13C H13I 109.4 . . ?
O14C C13C H13J 109.4 . . ?
C12C C13C H13J 109.4 . . ?
H13I C13C H13J 108.0 . . ?
C15C O14C C13C 111.2(12) . . ?
C15C O14C K3 109.4(9) . . ?
C13C O14C K3 110.1(8) . . ?
O14C C15C C16C 106.6(12) . . ?
O14C C15C H15I 110.4 . . ?
C16C C15C H15I 110.4 . . ?
O14C C15C H15J 110.4 . . ?
C16C C15C H15J 110.4 . . ?
H15I C15C H15J 108.6 . . ?
O17C C16C C15C 109.1(14) . . ?
O17C C16C H16I 109.9 . . ?
C15C C16C H16I 109.9 . . ?
O17C C16C H16J 109.9 . . ?
C15C C16C H16J 109.9 . . ?
H16I C16C H16J 108.3 . . ?
C16C O17C C18C 110.9(12) . . ?
C16C O17C K3 115.8(9) . . ?
C18C O17C K3 118.9(9) . . ?
O17C C18C C1C 105.3(15) . . ?
O17C C18C H18I 110.7 . . ?
C1C C18C H18I 110.7 . . ?
O17C C18C H18J 110.7 . . ?
C1C C18C H18J 110.7 . . ?
H18I C18C H18J 108.8 . . ?
C22C N21C K3 121(2) . . ?
C22C N21C H21A 107.1 . . ?
K3 N21C H21A 107.1 . . ?
C22C N21C H21B 107.1 . . ?
K3 N21C H21B 107.1 . . ?
H21A N21C H21B 106.8 . . ?
N21C C22C C23C 124(3) . . ?
N21C C22C H22A 106.2 . . ?
C23C C22C H22A 106.2 . . ?
N21C C22C H22B 106.2 . . ?
C23C C22C H22B 106.2 . . ?
H22A C22C H22B 106.4 . . ?
N24C C23C C22C 123(3) . . ?
N24C C23C H23A 106.7 . . ?
C22C C23C H23A 106.7 . . ?
N24C C23C H23B 106.7 . . ?
C22C C23C H23B 106.7 . . ?
H23A C23C H23B 106.6 . . ?
C23C N24C H24A 109.5 . . ?
C23C N24C H24B 109.5 . . ?
H24A N24C H24B 109.5 . . ?
C23C N24C H24C 109.5 . . ?
H24A N24C H24C 109.5 . . ?
H24B N24C H24C 109.5 . . ?
C32C N31C K3 111(3) . . ?
C32C N31C H31A 109.5 . . ?
K3 N31C H31A 109.5 . . ?
C32C N31C H31B 109.5 . . ?
K3 N31C H31B 109.5 . . ?
H31A N31C H31B 108.1 . . ?
C33C C32C N31C 80(4) . . ?
C33C C32C H32A 115.3 . . ?
N31C C32C H32A 115.3 . . ?
C33C C32C H32B 115.3 . . ?
N31C C32C H32B 115.3 . . ?
H32A C32C H32B 112.3 . . ?
N34C C33C C32C 105(5) . . ?
N34C C33C H33A 110.8 . . ?
C32C C33C H33A 110.8 . . ?
N34C C33C H33B 110.8 . . ?
C32C C33C H33B 110.8 . . ?
H33A C33C H33B 108.9 . . ?
C33C N34C H34A 109.5 . . ?
C33C N34C H34B 109.5 . . ?
H34A N34C H34B 109.5 . . ?
C33C N34C H34C 109.5 . . ?
H34A N34C H34C 109.5 . . ?
H34B N34C H34C 109.5 . . ?
C42C N41C K3 114(2) . . ?
C42C N41C H41A 108.7 . . ?
K3 N41C H41A 108.7 . . ?
C42C N41C H41B 108.7 . . ?
K3 N41C H41B 108.7 . . ?
H41A N41C H41B 107.6 . . ?
N41C C42C C42C 133(3) . 2_655 ?
N41C C42C H42A 104.0 . . ?
C42C C42C H42A 104.0 2_655 . ?
N41C C42C H42B 104.0 . . ?
C42C C42C H42B 104.0 2_655 . ?
H42A C42C H42B 105.5 . . ?
C52C N51C K3 95(2) . . ?
C52C N51C H51A 112.8 . . ?
K3 N51C H51A 112.8 . . ?
C52C N51C H51B 112.8 . . ?
K3 N51C H51B 112.8 . . ?
H51A N51C H51B 110.2 . . ?
N51C C52C C52C 90(3) . 2_655 ?
N51C C52C K3 61(2) . . ?
C52C C52C K3 140(2) 2_655 . ?
N51C C52C H52A 113.6 . . ?
C52C C52C H52A 113.6 2_655 . ?
K3 C52C H52A 104.0 . . ?
N51C C52C H52B 113.6 . . ?
C52C C52C H52B 113.6 2_655 . ?
K3 C52C H52B 61.8 . . ?
H52A C52C H52B 110.9 . . ?
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
C1 C2 1.416(19) . ?
C1 C5 1.46(2) . ?
C1 C6 1.51(2) . ?
C1 Ru1 2.211(13) . ?
C2 C3 1.431(19) . ?
C2 C7 1.48(2) . ?
C2 Ru1 2.189(14) . ?
C3 C4 1.441(19) . ?
C3 C8 1.52(2) . ?
C3 Ru1 2.203(14) . ?
C4 C5 1.41(2) . ?
C4 C9 1.52(2) . ?
C4 Ru1 2.193(14) . ?
C5 C10 1.50(2) . ?
C5 Ru1 2.209(14) . ?
C6 H6A1 0.9800 . ?
C6 H6A2 0.9800 . ?
C6 H6A3 0.9800 . ?
C7 H7A1 0.9800 . ?
C7 H7A2 0.9800 . ?
C7 H7A3 0.9800 . ?
C8 H8A1 0.9800 . ?
C8 H8A2 0.9800 . ?
C8 H8A3 0.9800 . ?
C9 H9A1 0.9800 . ?
C9 H9A2 0.9800 . ?
C9 H9A3 0.9800 . ?
C10 H101 0.9800 . ?
C10 H102 0.9800 . ?
C10 H103 0.9800 . ?
Ru1 Pb2 2.9080(12) . ?
Ru1 Pb6 2.9267(12) . ?
Ru1 Pb4 2.9346(12) . ?
Ru1 Pb3 2.9384(12) . ?
Ru1 Pb5 2.9443(13) . ?
Pb2 Pb3 3.0163(8) . ?
Pb2 Pb6 3.0313(8) . ?
Pb2 Pb7 3.2283(9) . ?
Pb2 Pb8 3.2296(8) . ?
Pb2 K1 3.664(3) . ?
Pb3 Pb4 3.0142(8) . ?
Pb3 Pb9 3.2167(8) . ?
Pb3 Pb8 3.2425(8) . ?
Pb3 K2 3.773(3) . ?
Pb4 Pb5 3.0251(8) . ?
Pb4 Pb10 3.2330(9) . ?
Pb4 Pb9 3.2527(8) . ?
Pb5 Pb6 3.0303(8) . ?
Pb5 Pb11 3.2294(9) . ?
Pb5 Pb10 3.2548(8) . ?
Pb6 Pb7 3.2089(8) . ?
Pb6 Pb11 3.2537(8) . ?
Pb7 Pb11 3.1358(9) . ?
Pb7 Pb8 3.1559(8) . ?
Pb7 Pb12 3.1835(8) . ?
Pb7 K1 3.992(3) . ?
Pb8 Pb12 3.1616(8) . ?
Pb8 Pb9 3.1703(8) . ?
Pb9 Pb10 3.1379(9) . ?
Pb9 Pb12 3.1647(9) . ?
Pb9 K2 4.336(3) . ?
Pb10 Pb11 3.1388(9) . ?
Pb10 Pb12 3.1628(8) . ?
Pb11 Pb12 3.1728(9) . ?
K1 O8A 2.759(11) . ?
K1 O14D 2.758(15) . ?
K1 O2D 2.791(14) . ?
K1 O2A 2.821(11) . ?
K1 O17D 2.826(15) . ?
K1 O14A 2.844(11) . ?
K1 O11A 2.859(12) . ?
K1 O11D 2.879(15) . ?
K1 O5A 2.909(12) . ?
K1 O8D 2.910(14) . ?
K1 O17A 2.979(12) . ?
K1 O5D 3.009(15) . ?
C1A O2A 1.449(13) . ?
C1A C18A 1.46(2) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
O2A C3A 1.404(13) . ?
C3A C4A 1.479(17) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A O5A 1.436(14) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
O5A C6A 1.365(14) . ?
C6A C7A 1.446(17) . ?
C6A H6A4 0.9900 . ?
C6A H6A5 0.9900 . ?
C7A O8A 1.420(14) . ?
C7A H7A4 0.9900 . ?
C7A H7A5 0.9900 . ?
O8A C9A 1.380(14) . ?
C9A C10A 1.52(2) . ?
C9A H9A4 0.9900 . ?
C9A H9A5 0.9900 . ?
C10A O11A 1.382(14) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
O11A C12A 1.416(14) . ?
C12A C13A 1.437(17) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A O14A 1.353(14) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
O14A C15A 1.432(14) . ?
C15A C16A 1.482(17) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A O17A 1.403(14) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
O17A C18A 1.454(13) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C1D O2D 1.448(14) . ?
C1D C18D 1.46(2) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
O2D C3D 1.407(14) . ?
C3D C4D 1.482(17) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D O5D 1.440(15) . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
O5D C6D 1.369(14) . ?
C6D C7D 1.448(17) . ?
C6D H6D1 0.9900 . ?
C6D H6D2 0.9900 . ?
C7D O8D 1.418(14) . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
O8D C9D 1.378(14) . ?
C9D C10D 1.52(2) . ?
C9D H9D1 0.9900 . ?
C9D H9D2 0.9900 . ?
C10D O11D 1.362(14) . ?
C10D H10C 0.9900 . ?
C10D H10D 0.9900 . ?
O11D C12D 1.394(14) . ?
C12D C13D 1.431(17) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C13D O14D 1.360(14) . ?
C13D H13C 0.9900 . ?
C13D H13D 0.9900 . ?
O14D C15D 1.441(15) . ?
C15D C16D 1.481(17) . ?
C15D H15C 0.9900 . ?
C15D H15D 0.9900 . ?
C16D O17D 1.407(14) . ?
C16D H16C 0.9900 . ?
C16D H16D 0.9900 . ?
O17D C18D 1.447(14) . ?
C18D H18C 0.9900 . ?
C18D H18D 0.9900 . ?
K2 O2E 2.673(19) . ?
K2 O17E 2.78(2) . ?
K2 O14B 2.795(10) . ?
K2 O2B 2.850(10) . ?
K2 O8B 2.852(10) . ?
K2 O14E 2.888(19) . ?
K2 O5E 2.90(2) . ?
K2 O11B 2.917(10) . ?
K2 O5B 2.918(11) . ?
K2 O17B 2.932(11) . ?
K2 O8E 2.943(19) . ?
K2 O11E 3.080(19) . ?
C1B O2B 1.446(13) . ?
C1B C18B 1.46(2) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
O2B C3B 1.407(13) . ?
C3B C4B 1.480(16) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B O5B 1.436(14) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
O5B C6B 1.372(14) . ?
C6B C7B 1.453(16) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B O8B 1.421(13) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
O8B C9B 1.376(13) . ?
C9B C10B 1.52(2) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B O11B 1.373(13) . ?
C10B H10E 0.9900 . ?
C10B H10F 0.9900 . ?
O11B C12B 1.418(13) . ?
C12B C13B 1.455(16) . ?
C12B H12E 0.9900 . ?
C12B H12F 0.9900 . ?
C13B O14B 1.374(13) . ?
C13B H13E 0.9900 . ?
C13B H13F 0.9900 . ?
O14B C15B 1.434(14) . ?
C15B C16B 1.477(16) . ?
C15B H15E 0.9900 . ?
C15B H15F 0.9900 . ?
C16B O17B 1.405(13) . ?
C16B H16E 0.9900 . ?
C16B H16F 0.9900 . ?
O17B C18B 1.447(13) . ?
C18B H18E 0.9900 . ?
C18B H18F 0.9900 . ?
C1E O2E 1.446(14) . ?
C1E C18E 1.46(2) . ?
C1E H1E1 0.9900 . ?
C1E H1E2 0.9900 . ?
O2E C3E 1.404(14) . ?
C3E C4E 1.479(17) . ?
C3E H3E1 0.9900 . ?
C3E H3E2 0.9900 . ?
C4E O5E 1.437(15) . ?
C4E H4E1 0.9900 . ?
C4E H4E2 0.9900 . ?
O5E C6E 1.365(14) . ?
C6E C7E 1.443(17) . ?
C6E H6E1 0.9900 . ?
C6E H6E2 0.9900 . ?
C7E O8E 1.413(14) . ?
C7E H7E1 0.9900 . ?
C7E H7E2 0.9900 . ?
O8E C9E 1.376(14) . ?
C9E C10E 1.52(2) . ?
C9E H9E1 0.9900 . ?
C9E H9E2 0.9900 . ?
C10E O11E 1.374(14) . ?
C10E H10G 0.9900 . ?
C10E H10H 0.9900 . ?
O11E C12E 1.414(14) . ?
C12E C13E 1.448(17) . ?
C12E H12G 0.9900 . ?
C12E H12H 0.9900 . ?
C13E O14E 1.368(14) . ?
C13E H13G 0.9900 . ?
C13E H13H 0.9900 . ?
O14E C15E 1.437(15) . ?
C15E C16E 1.480(17) . ?
C15E H15G 0.9900 . ?
C15E H15H 0.9900 . ?
C16E O17E 1.409(14) . ?
C16E H16G 0.9900 . ?
C16E H16H 0.9900 . ?
O17E C18E 1.447(14) . ?
C18E H18G 0.9900 . ?
C18E H18H 0.9900 . ?
K3 O11C 2.712(10) . ?
K3 O17C 2.746(11) . ?
K3 O5C 2.761(10) . ?
K3 O14C 2.819(10) . ?
K3 O8C 2.834(11) . ?
K3 O2C 2.863(11) . ?
K3 N41C 2.92(2) . ?
K3 N21C 2.953(17) . ?
K3 N31C 2.953(17) . ?
K3 N51C 3.00(3) . ?
K3 C52C 3.40(4) . ?
C1C O2C 1.438(18) . ?
C1C C18C 1.51(2) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
O2C C3C 1.409(17) . ?
C3C C4C 1.51(2) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C O5C 1.390(18) . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
O5C C6C 1.427(16) . ?
C6C C7C 1.49(2) . ?
C6C H6C1 0.9900 . ?
C6C H6C2 0.9900 . ?
C7C O8C 1.400(19) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
O8C C9C 1.425(18) . ?
C9C C10C 1.50(2) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C O11C 1.445(18) . ?
C10C H10I 0.9900 . ?
C10C H10J 0.9900 . ?
O11C C12C 1.352(19) . ?
C12C C13C 1.54(2) . ?
C12C H12I 0.9900 . ?
C12C H12J 0.9900 . ?
C13C O14C 1.428(17) . ?
C13C H13I 0.9900 . ?
C13C H13J 0.9900 . ?
O14C C15C 1.420(19) . ?
C15C C16C 1.52(2) . ?
C15C H15I 0.9900 . ?
C15C H15J 0.9900 . ?
C16C O17C 1.414(18) . ?
C16C H16I 0.9900 . ?
C16C H16J 0.9900 . ?
O17C C18C 1.43(2) . ?
C18C H18I 0.9900 . ?
C18C H18J 0.9900 . ?
N21C C22C 1.37(2) . ?
N21C H21A 0.9100 . ?
N21C H21B 0.9100 . ?
C22C C23C 1.50(2) . ?
C22C H22A 0.9900 . ?
C22C H22B 0.9900 . ?
C23C N24C 1.37(2) . ?
C23C H23A 0.9900 . ?
C23C H23B 0.9900 . ?
N24C H24A 0.9100 . ?
N24C H24B 0.9100 . ?
N24C H24C 0.9100 . ?
N31C C32C 1.66(7) . ?
N31C H31A 0.9100 . ?
N31C H31B 0.9100 . ?
C32C C33C 1.67(9) . ?
C32C H32A 0.9900 . ?
C32C H32B 0.9900 . ?
C33C N34C 1.39(7) . ?
C33C H33A 0.9900 . ?
C33C H33B 0.9900 . ?
N34C H34A 0.9100 . ?
N34C H34B 0.9100 . ?
N34C H34C 0.9100 . ?
N41C C42C 1.37(2) . ?
N41C H41A 0.9100 . ?
N41C H41B 0.9100 . ?
C42C C42C 1.50(6) 2_655 ?
C42C H42A 0.9900 . ?
C42C H42B 0.9900 . ?
N51C C52C 1.37(2) . ?
N51C H51A 0.9100 . ?
N51C H51B 0.9100 . ?
C52C C52C 1.50(2) 2_655 ?
C52C H52A 0.9900 . ?
C52C H52B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 3.2(16) . . . . ?
C6 C1 C2 C3 -169.7(13) . . . . ?
Ru1 C1 C2 C3 63.4(10) . . . . ?
C5 C1 C2 C7 170.9(14) . . . . ?
C6 C1 C2 C7 -2(2) . . . . ?
Ru1 C1 C2 C7 -128.9(15) . . . . ?
C5 C1 C2 Ru1 -60.1(10) . . . . ?
C6 C1 C2 Ru1 127.0(14) . . . . ?
C1 C2 C3 C4 -3.1(16) . . . . ?
C7 C2 C3 C4 -170.8(14) . . . . ?
Ru1 C2 C3 C4 60.6(10) . . . . ?
C1 C2 C3 C8 172.8(13) . . . . ?
C7 C2 C3 C8 5(2) . . . . ?
Ru1 C2 C3 C8 -123.5(14) . . . . ?
C1 C2 C3 Ru1 -63.7(10) . . . . ?
C7 C2 C3 Ru1 128.6(15) . . . . ?
C2 C3 C4 C5 1.9(17) . . . . ?
C8 C3 C4 C5 -173.9(14) . . . . ?
Ru1 C3 C4 C5 62.4(10) . . . . ?
C2 C3 C4 C9 175.4(14) . . . . ?
C8 C3 C4 C9 0(2) . . . . ?
Ru1 C3 C4 C9 -124.1(15) . . . . ?
C2 C3 C4 Ru1 -60.5(10) . . . . ?
C8 C3 C4 Ru1 123.7(15) . . . . ?
C3 C4 C5 C1 0.1(16) . . . . ?
C9 C4 C5 C1 -173.6(13) . . . . ?
Ru1 C4 C5 C1 62.1(10) . . . . ?
C3 C4 C5 C10 169.7(14) . . . . ?
C9 C4 C5 C10 -4(2) . . . . ?
Ru1 C4 C5 C10 -128.3(15) . . . . ?
C3 C4 C5 Ru1 -62.0(10) . . . . ?
C9 C4 C5 Ru1 124.3(14) . . . . ?
C2 C1 C5 C4 -2.1(16) . . . . ?
C6 C1 C5 C4 171.0(13) . . . . ?
Ru1 C1 C5 C4 -62.1(10) . . . . ?
C2 C1 C5 C10 -171.4(14) . . . . ?
C6 C1 C5 C10 2(2) . . . . ?
Ru1 C1 C5 C10 128.6(15) . . . . ?
C2 C1 C5 Ru1 60.0(10) . . . . ?
C6 C1 C5 Ru1 -127.0(14) . . . . ?
C18A C1A O2A C3A -178.5(17) . . . . ?
C18A C1A O2A K1 -27(2) . . . . ?
C1A O2A C3A C4A -177.3(16) . . . . ?
K1 O2A C3A C4A 31(2) . . . . ?
O2A C3A C4A O5A -65(2) . . . . ?
C3A C4A O5A C6A -172.5(16) . . . . ?
C3A C4A O5A K1 64.3(16) . . . . ?
C4A O5A C6A C7A -173.6(16) . . . . ?
K1 O5A C6A C7A -52.7(18) . . . . ?
O5A C6A C7A O8A 62(2) . . . . ?
C6A C7A O8A C9A 174.4(17) . . . . ?
C6A C7A O8A K1 -38(2) . . . . ?
C7A O8A C9A C10A 171.2(17) . . . . ?
K1 O8A C9A C10A 24(2) . . . . ?
O8A C9A C10A O11A -58(2) . . . . ?
C9A C10A O11A C12A -179.1(17) . . . . ?
C9A C10A O11A K1 60.0(18) . . . . ?
C10A O11A C12A C13A -173(2) . . . . ?
K1 O11A C12A C13A -54(2) . . . . ?
O11A C12A C13A O14A 40(3) . . . . ?
C12A C13A O14A C15A -161(2) . . . . ?
C12A C13A O14A K1 -4(3) . . . . ?
C13A O14A C15A C16A -159.1(17) . . . . ?
K1 O14A C15A C16A 44.3(19) . . . . ?
O14A C15A C16A O17A -67(2) . . . . ?
C15A C16A O17A C18A 174.8(16) . . . . ?
C15A C16A O17A K1 57.0(17) . . . . ?
C16A O17A C18A C1A 172.1(16) . . . . ?
K1 O17A C18A C1A -66.5(16) . . . . ?
O2A C1A C18A O17A 64(2) . . . . ?
C18D C1D O2D C3D 179(2) . . . . ?
C18D C1D O2D K1 -30(3) . . . . ?
C1D O2D C3D C4D -177(2) . . . . ?
K1 O2D C3D C4D 33(3) . . . . ?
O2D C3D C4D O5D -67(3) . . . . ?
C3D C4D O5D C6D -175(2) . . . . ?
C3D C4D O5D K1 64(2) . . . . ?
C4D O5D C6D C7D -176(2) . . . . ?
K1 O5D C6D C7D -58(2) . . . . ?
O5D C6D C7D O8D 59(3) . . . . ?
C6D C7D O8D C9D 178(2) . . . . ?
C6D C7D O8D K1 -29(3) . . . . ?
C7D O8D C9D C10D 178(2) . . . . ?
K1 O8D C9D C10D 24(3) . . . . ?
O8D C9D C10D O11D -51(3) . . . . ?
C9D C10D O11D C12D -142(3) . . . . ?
C9D C10D O11D K1 54(3) . . . . ?
C10D O11D C12D C13D -153(3) . . . . ?
K1 O11D C12D C13D 11(5) . . . . ?
O11D C12D C13D O14D -11(5) . . . . ?
C12D C13D O14D C15D -145(4) . . . . ?
C12D C13D O14D K1 7(4) . . . . ?
C13D O14D C15D C16D -171(2) . . . . ?
K1 O14D C15D C16D 36(3) . . . . ?
O14D C15D C16D O17D -67(3) . . . . ?
C15D C16D O17D C18D -177(2) . . . . ?
C15D C16D O17D K1 63(2) . . . . ?
C16D O17D C18D C1D 176(2) . . . . ?
K1 O17D C18D C1D -64(2) . . . . ?
O2D C1D C18D O17D 63(3) . . . . ?
C18B C1B O2B C3B 178.9(14) . . . . ?
C18B C1B O2B K2 -30.4(18) . . . . ?
C1B O2B C3B C4B -176.2(14) . . . . ?
K2 O2B C3B C4B 33.8(18) . . . . ?
O2B C3B C4B O5B -61.5(18) . . . . ?
C3B C4B O5B C6B 180.0(15) . . . . ?
C3B C4B O5B K2 59.4(15) . . . . ?
C4B O5B C6B C7B 170.1(14) . . . . ?
K2 O5B C6B C7B -66.9(15) . . . . ?
O5B C6B C7B O8B 61.7(19) . . . . ?
C6B C7B O8B C9B -170.9(15) . . . . ?
C6B C7B O8B K2 -22.5(18) . . . . ?
C7B O8B C9B C10B -172.9(15) . . . . ?
K2 O8B C9B C10B 38.6(19) . . . . ?
O8B C9B C10B O11B -59(2) . . . . ?
C9B C10B O11B C12B 171.5(15) . . . . ?
C9B C10B O11B K2 49.5(17) . . . . ?
C10B O11B C12B C13B 168.7(15) . . . . ?
K2 O11B C12B C13B -64.3(14) . . . . ?
O11B C12B C13B O14B 60.2(19) . . . . ?
C12B C13B O14B C15B -175.5(15) . . . . ?
C12B C13B O14B K2 -21.7(19) . . . . ?
C13B O14B C15B C16B -174.2(14) . . . . ?
K2 O14B C15B C16B 31.8(18) . . . . ?
O14B C15B C16B O17B -64.5(18) . . . . ?
C15B C16B O17B C18B -179.1(14) . . . . ?
C15B C16B O17B K2 63.0(14) . . . . ?
C16B O17B C18B C1B 177.8(14) . . . . ?
K2 O17B C18B C1B -64.1(14) . . . . ?
O2B C1B C18B O17B 64.1(19) . . . . ?
C18E C1E O2E C3E -177(3) . . . . ?
C18E C1E O2E K2 26(3) . . . . ?
C1E O2E C3E C4E 173(3) . . . . ?
K2 O2E C3E C4E -31(4) . . . . ?
O2E C3E C4E O5E 63(3) . . . . ?
C3E C4E O5E C6E 177(3) . . . . ?
C3E C4E O5E K2 -60(3) . . . . ?
C4E O5E C6E C7E 179(3) . . . . ?
K2 O5E C6E C7E 59(3) . . . . ?
O5E C6E C7E O8E -54(4) . . . . ?
C6E C7E O8E C9E 178(3) . . . . ?
C6E C7E O8E K2 20(4) . . . . ?
C7E O8E C9E C10E -179(3) . . . . ?
K2 O8E C9E C10E -22(4) . . . . ?
O8E C9E C10E O11E 54(4) . . . . ?
C9E C10E O11E C12E 172(3) . . . . ?
C9E C10E O11E K2 -57(3) . . . . ?
C10E O11E C12E C13E 177(3) . . . . ?
K2 O11E C12E C13E 47(3) . . . . ?
O11E C12E C13E O14E -56(4) . . . . ?
C12E C13E O14E C15E -174(3) . . . . ?
C12E C13E O14E K2 38(4) . . . . ?
C13E O14E C15E C16E -177(3) . . . . ?
K2 O14E C15E C16E -27(3) . . . . ?
O14E C15E C16E O17E 64(3) . . . . ?
O14E C15E C16E K2 20(2) . . . . ?
C15E C16E O17E C18E 174(2) . . . . ?
K2 C16E O17E C18E -116(2) . . . . ?
C15E C16E O17E K2 -70(2) . . . . ?
C16E O17E C18E C1E -177(2) . . . . ?
K2 O17E C18E C1E 64(2) . . . . ?
C16E O17E C18E K2 118(2) . . . . ?
O2E C1E C18E O17E -62(3) . . . . ?
O2E C1E C18E K2 -17(2) . . . . ?
C18C C1C O2C C3C 177.1(14) . . . . ?
C18C C1C O2C K3 48.6(16) . . . . ?
C1C O2C C3C C4C -178.9(14) . . . . ?
K3 O2C C3C C4C -49.9(15) . . . . ?
O2C C3C C4C O5C 63.1(18) . . . . ?
C3C C4C O5C C6C 172.8(13) . . . . ?
C3C C4C O5C K3 -44.9(16) . . . . ?
C4C O5C C6C C7C -175.2(13) . . . . ?
K3 O5C C6C C7C 41.8(15) . . . . ?
O5C C6C C7C O8C -64.1(16) . . . . ?
C6C C7C O8C C9C -179.9(12) . . . . ?
C6C C7C O8C K3 52.9(15) . . . . ?
C7C O8C C9C C10C -177.1(13) . . . . ?
K3 O8C C9C C10C -50.7(14) . . . . ?
O8C C9C C10C O11C 61.5(16) . . . . ?
C9C C10C O11C C12C 171.4(13) . . . . ?
C9C C10C O11C K3 -43.5(15) . . . . ?
C10C O11C C12C C13C -170.6(12) . . . . ?
K3 O11C C12C C13C 43.9(16) . . . . ?
O11C C12C C13C O14C -62.8(17) . . . . ?
C12C C13C O14C C15C 169.8(13) . . . . ?
C12C C13C O14C K3 48.3(14) . . . . ?
C13C O14C C15C C16C 179.9(13) . . . . ?
K3 O14C C15C C16C -58.3(13) . . . . ?
O14C C15C C16C O17C 69.1(16) . . . . ?
C15C C16C O17C C18C 177.7(14) . . . . ?
C15C C16C O17C K3 -42.8(15) . . . . ?
C16C O17C C18C C1C -169.6(14) . . . . ?
K3 O17C C18C C1C 52.4(18) . . . . ?
O2C C1C C18C O17C -65.1(18) . . . . ?
K3 N21C C22C C23C 76(5) . . . . ?
N21C C22C C23C N24C -170(4) . . . . ?
K3 N31C C32C C33C 104(3) . . . . ?
N31C C32C C33C N34C -85(5) . . . . ?
K3 N41C C42C C42C -108(6) . . . 2_655 ?
K3 N51C C52C C52C -150(5) . . . 2_655 ?
