# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UM3206
_database_code_depnum_ccdc_archive 'CCDC 1999074'
loop_
_audit_author_name
_audit_author_address
'Ai-Min Li'
;University of Maryland, College Park
United States of America
;
_audit_update_record             
;
2020-04-24 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT342_UM3206              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02112 Ang.
RESPONSE: Due to disorder of 2 of 3 K-crown counter-ions and all 
dimethylamonium molecules which are superimpoused in 2 aternative 
orientaions, C-C bonds accuracy is lower that expected.
;
# end Validation Reply Form

_audit_creation_method           'SHELXL-2015 & ZCIF'
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   45.648(5)
_cell_length_b                   14.2377(16)
_cell_length_c                   25.141(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.2134(16)
_cell_angle_gamma                90
_cell_volume                     16314(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5240
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      23.5

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.863
_exptl_crystal_F_000             12488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    22.996
_shelx_estimated_absorpt_T_min   0.097
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_process_details   'SADABS (Krause et al, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47125
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.623
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14365
_reflns_number_gt                9608
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_cell_refinement       'Apex2, Saint'
_computing_data_reduction        'Apex2, Saint'
_computing_structure_solution    'ShelXT-2014 (Sheldrick, 2015a)'
_computing_structure_refinement  'ShelXL-2015 (Sheldrick, 2015c)'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'Apex2, SHELXL-2015, Platon (Spek, 2015)'
_refine_special_details          
;
2 of 3 K-crown counter-ions and all dimethylamine molecules are disordered
in 2 alternative orientations. Therefore they were refined with geometry
restrained to be similar and atomic displacement parameters to correspond
to rigid body motions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0011P)²+0.0044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14365
_refine_ls_number_parameters     1124
_refine_ls_number_restraints     2148
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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 ?

_refine_diff_density_max         1.824
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.275


_diffrn_radiation_monochromator  graphite
_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_measurement_specimen_support 'MiTeGen loop'
_diffrn_detector                 'CCD area detector'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_UM3286L
_database_code_depnum_ccdc_archive 'CCDC 1999075'
loop_
_audit_author_name
_audit_author_address
'Ai-Min Li'
;University of Maryland, College Park
United States of America
;
_audit_update_record             
;
2020-04-24 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2015 & ZCIF'
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C10 H15 Cu Pb11 Ru), 4(C12 H24 K O6), 3(C7 H8)'
_chemical_formula_sum            'C89 H150 Cu2 K4 O24 Pb22 Ru2'
_chemical_formula_weight         6647.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1800(9)
_cell_length_b                   13.1850(9)
_cell_length_c                   20.7259(14)
_cell_angle_alpha                92.8432(11)
_cell_angle_beta                 104.2737(11)
_cell_angle_gamma                102.1908(10)
_cell_volume                     3392.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13347
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      30.0

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.254
_exptl_crystal_F_000             2902
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    27.875
_shelx_estimated_absorpt_T_min   0.025
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_process_details   'XPREP (Bruker, 2010)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50338
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.589
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             19178
_reflns_number_gt                10558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_cell_refinement       'Apex2, Saint'
_computing_data_reduction        'Apex2, Saint'
_computing_structure_solution    'ShelXT-2014 (Sheldrick, 2015a)'
_computing_structure_refinement  'ShelXL-2015 (Sheldrick, 2015c)'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'Apex2, SHELXL-2015, Platon (Spek, 2015)'
_refine_special_details          
;
1 of 2 K-crown and 1 of 2 toluene solvent are disordered in 2 alternative 
orientations in about 1:1 ratio. Therefore they were refined with geometry 
restrained to be similar and atomic displacement parameters to be similar 
and correspond to rigid body motions.

H atoms were positioned from geometric considerations and refined as riding
on the attached atom with Uiso constrained to be 20% (50% for methyl group)
larger than Ueqv of the attached atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0011P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19178
_refine_ls_number_parameters     854
_refine_ls_number_restraints     979
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0552
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Cu1 Cu 0.66925(7) 0.92346(6) 0.69031(5) 0.0332(2) Uani 1 1 d . . . . .
Pb1 Pb 0.66446(3) 0.95676(2) 0.54390(2) 0.04377(9) Uani 1 1 d . . . . .
Pb2 Pb 0.85117(2) 0.87584(2) 0.64401(2) 0.04313(9) Uani 1 1 d . . . . .
Pb3 Pb 0.83145(2) 1.10632(2) 0.66978(2) 0.04229(10) Uani 1 1 d . . . . .
Pb4 Pb 0.58202(2) 1.10534(2) 0.63384(2) 0.04344(10) Uani 1 1 d . . . . .
Pb5 Pb 0.45079(2) 0.87230(2) 0.58723(2) 0.04196(9) Uani 1 1 d . . . . .
Pb6 Pb 0.61839(2) 0.72829(2) 0.59550(2) 0.04047(9) Uani 1 1 d . . . . .
Pb7 Pb 0.71801(2) 1.11126(2) 0.79118(2) 0.04143(9) Uani 1 1 d . . . . .
Pb8 Pb 0.49124(2) 0.96902(2) 0.74309(2) 0.03959(9) Uani 1 1 d . . . . .
Pb9 Pb 0.51081(2) 0.74478(2) 0.71888(2) 0.03490(8) Uani 1 1 d . . . . .
Pb10 Pb 0.75225(2) 0.74606(2) 0.75271(2) 0.03781(9) Uani 1 1 d . . . . .
Pb11 Pb 0.87947(2) 0.97164(2) 0.79756(2) 0.04014(9) Uani 1 1 d . . . . .
Ru1 Ru 0.67139(5) 0.89525(4) 0.82569(4) 0.03329(17) Uani 1 1 d . . . . .
C1 C 0.7562(7) 0.8441(6) 0.9213(5) 0.053(2) Uani 1 1 d . . . . .
C2 C 0.7498(7) 0.9498(6) 0.9323(5) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.6394(6) 0.9578(5) 0.9194(4) 0.0330(19) Uani 1 1 d . . . . .
C4 C 0.5738(6) 0.8509(5) 0.8962(4) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.6423(6) 0.7797(5) 0.8962(4) 0.036(2) Uani 1 1 d . . . . .
C6 C 0.8505(7) 0.8023(7) 0.9404(6) 0.080(3) Uani 1 1 d . . . . .
H6A H 0.914818 0.857540 0.943577 0.120 Uiso 1 1 calc R U . . .
H6B H 0.846264 0.745724 0.906604 0.120 Uiso 1 1 calc R U . . .
H6C H 0.854537 0.775153 0.983865 0.120 Uiso 1 1 calc R U . . .
C7 C 0.8422(7) 1.0376(7) 0.9646(5) 0.074(3) Uani 1 1 d . . . . .
H7A H 0.852692 1.042650 1.013277 0.112 Uiso 1 1 calc R U . . .
H7B H 0.827699 1.102862 0.948099 0.112 Uiso 1 1 calc R U . . .
H7C H 0.907335 1.025423 0.953936 0.112 Uiso 1 1 calc R U . . .
C8 C 0.6003(8) 1.0502(5) 0.9347(5) 0.071(3) Uani 1 1 d . . . . .
H8A H 0.582416 1.046432 0.977883 0.106 Uiso 1 1 calc R U . . .
H8B H 0.535904 1.052436 0.899539 0.106 Uiso 1 1 calc R U . . .
H8C H 0.656381 1.113291 0.937061 0.106 Uiso 1 1 calc R U . . .
C9 C 0.4538(6) 0.8208(6) 0.8854(5) 0.054(3) Uani 1 1 d . . . . .
H9A H 0.424102 0.756282 0.854819 0.081 Uiso 1 1 calc R U . . .
H9B H 0.422003 0.876741 0.865822 0.081 Uiso 1 1 calc R U . . .
H9C H 0.436963 0.809653 0.928329 0.081 Uiso 1 1 calc R U . . .
C10 C 0.6142(7) 0.6660(5) 0.8904(5) 0.055(3) Uani 1 1 d . . . . .
H10A H 0.620936 0.642648 0.935119 0.082 Uiso 1 1 calc R U . . .
H10B H 0.662963 0.638561 0.869099 0.082 Uiso 1 1 calc R U . . .
H10C H 0.539977 0.640336 0.863156 0.082 Uiso 1 1 calc R U . . .
K1 K 0.40727(13) 1.22309(11) 0.76542(10) 0.0438(5) Uani 1 1 d . . . . .
C1A C 0.3119(7) 1.1209(7) 0.9061(4) 0.074(3) Uani 1 1 d D . . . .
H1A1 H 0.359061 1.070841 0.912220 0.089 Uiso 1 1 calc R U . . .
H1A2 H 0.255069 1.098558 0.929455 0.089 Uiso 1 1 calc R U . . .
O2A O 0.2661(4) 1.1229(4) 0.8389(3) 0.0548(17) Uani 1 1 d D . . . .
C3A C 0.2094(6) 1.0233(5) 0.8057(4) 0.056(3) Uani 1 1 d D . . . .
H3A1 H 0.160878 0.988196 0.831614 0.067 Uiso 1 1 calc R U . . .
H3A2 H 0.260685 0.979659 0.801939 0.067 Uiso 1 1 calc R U . . .
C4A C 0.1446(6) 1.0362(6) 0.7368(4) 0.058(3) Uani 1 1 d D . . . .
H4A1 H 0.104402 0.966950 0.712923 0.070 Uiso 1 1 calc R U . . .
H4A2 H 0.092008 1.078240 0.740668 0.070 Uiso 1 1 calc R U . . .
O5A O 0.2133(4) 1.0854(3) 0.7012(3) 0.0469(16) Uani 1 1 d D . . . .
C6A C 0.1547(6) 1.1141(6) 0.6406(4) 0.056(3) Uani 1 1 d D . . . .
H6A1 H 0.116274 1.167331 0.650545 0.067 Uiso 1 1 calc R U . . .
H6A2 H 0.100755 1.052310 0.614798 0.067 Uiso 1 1 calc R U . . .
C7A C 0.2301(7) 1.1568(5) 0.6004(4) 0.062(3) Uani 1 1 d D . . . .
H7A1 H 0.274028 1.106421 0.594512 0.075 Uiso 1 1 calc R U . . .
H7A2 H 0.188852 1.168005 0.555584 0.075 Uiso 1 1 calc R U . . .
O8A O 0.2987(4) 1.2534(3) 0.6341(3) 0.0462(16) Uani 1 1 d D . . . .
C9A C 0.3693(6) 1.2980(6) 0.5960(4) 0.050(2) Uani 1 1 d D . . . .
H9A1 H 0.327463 1.314761 0.552875 0.060 Uiso 1 1 calc R U . . .
H9A2 H 0.411425 1.247939 0.586414 0.060 Uiso 1 1 calc R U . . .
C10A C 0.4442(6) 1.3964(5) 0.6357(4) 0.047(2) Uani 1 1 d D . . . .
H10D H 0.488921 1.433121 0.608200 0.057 Uiso 1 1 calc R U . . .
H10E H 0.402121 1.443789 0.649071 0.057 Uiso 1 1 calc R U . . .
O11A O 0.5109(4) 1.3672(3) 0.6936(3) 0.0504(17) Uani 1 1 d D . . . .
C12A C 0.5902(6) 1.4545(5) 0.7318(4) 0.054(3) Uani 1 1 d D . . . .
H12A H 0.555406 1.511464 0.740424 0.065 Uiso 1 1 calc R U . . .
H12B H 0.642977 1.480535 0.706288 0.065 Uiso 1 1 calc R U . . .
C13A C 0.6463(6) 1.4232(5) 0.7964(4) 0.060(3) Uani 1 1 d D . . . .
H13A H 0.676902 1.362940 0.788009 0.072 Uiso 1 1 calc R U . . .
H13B H 0.706001 1.481708 0.820952 0.072 Uiso 1 1 calc R U . . .
O14A O 0.5714(4) 1.3960(3) 0.8349(3) 0.0526(17) Uani 1 1 d D . . . .
C15A C 0.6200(7) 1.3779(7) 0.8992(5) 0.081(4) Uani 1 1 d D . . . .
H15A H 0.675179 1.440556 0.922606 0.097 Uiso 1 1 calc R U . . .
H15B H 0.655283 1.318828 0.897751 0.097 Uiso 1 1 calc R U . . .
C16A C 0.5322(8) 1.3523(6) 0.9353(5) 0.082(4) Uani 1 1 d D . . . .
H16A H 0.564427 1.347731 0.983292 0.098 Uiso 1 1 calc R U . . .
H16B H 0.491654 1.407873 0.932090 0.098 Uiso 1 1 calc R U . . .
O17A O 0.4631(5) 1.2568(4) 0.9056(3) 0.0621(18) Uani 1 1 d D . . . .
C18A C 0.3777(7) 1.2310(7) 0.9351(5) 0.080(3) Uani 1 1 d D . . . .
H18A H 0.331534 1.281685 0.925910 0.096 Uiso 1 1 calc R U . . .
H18B H 0.405818 1.233656 0.984263 0.096 Uiso 1 1 calc R U . . .
K1B K 0.9224(4) 0.6230(4) 0.6077(3) 0.0469(12) Uani 0.569(4) 1 d . U P A 1
C1B C 0.8934(10) 0.4340(9) 0.7296(7) 0.058(3) Uani 0.569(4) 1 d D U P A 1
H1B1 H 0.940973 0.392614 0.716410 0.070 Uiso 0.569(4) 1 calc R U P A 1
H1B2 H 0.847426 0.390276 0.753700 0.070 Uiso 0.569(4) 1 calc R U P A 1
O2B O 0.8294(7) 0.4631(7) 0.6729(4) 0.051(2) Uani 0.569(4) 1 d D U P A 1
C3B C 0.7530(10) 0.3767(8) 0.6343(6) 0.051(3) Uani 0.569(4) 1 d D U P A 1
H3B1 H 0.700770 0.348058 0.659575 0.061 Uiso 0.569(4) 1 calc R U P A 1
H3B2 H 0.789525 0.321500 0.624884 0.061 Uiso 0.569(4) 1 calc R U P A 1
C4B C 0.6939(9) 0.4093(12) 0.5685(6) 0.048(3) Uani 0.569(4) 1 d D U P A 1
H4B1 H 0.639350 0.348717 0.541683 0.057 Uiso 0.569(4) 1 calc R U P A 1
H4B2 H 0.656709 0.464217 0.577516 0.057 Uiso 0.569(4) 1 calc R U P A 1
O5B O 0.7688(6) 0.4467(6) 0.5340(4) 0.0518(19) Uani 0.569(4) 1 d D U P A 1
C6B C 0.7204(10) 0.4616(13) 0.4672(6) 0.058(3) Uani 0.569(4) 1 d D U P A 1
H6B1 H 0.671542 0.509254 0.467077 0.069 Uiso 0.569(4) 1 calc R U P A 1
H6B2 H 0.677105 0.393853 0.442441 0.069 Uiso 0.569(4) 1 calc R U P A 1
C7B C 0.8039(11) 0.5062(9) 0.4333(7) 0.054(2) Uani 0.569(4) 1 d D U P A 1
H7B1 H 0.849425 0.456124 0.430704 0.065 Uiso 0.569(4) 1 calc R U P A 1
H7B2 H 0.768723 0.517479 0.387075 0.065 Uiso 0.569(4) 1 calc R U P A 1
O8B O 0.8698(7) 0.6028(6) 0.4682(4) 0.054(2) Uani 0.569(4) 1 d D U P A 1
C9B C 0.9514(10) 0.6475(10) 0.4364(7) 0.058(2) Uani 0.569(4) 1 d D U P A 1
H9B1 H 0.918419 0.655279 0.389057 0.070 Uiso 0.569(4) 1 calc R U P A 1
H9B2 H 1.002746 0.602176 0.437595 0.070 Uiso 0.569(4) 1 calc R U P A 1
C10B C 1.0084(14) 0.7529(10) 0.4746(6) 0.058(3) Uani 0.569(4) 1 d D U P A 1
H10F H 1.058312 0.791460 0.450759 0.070 Uiso 0.569(4) 1 calc R U P A 1
H10G H 0.955426 0.794417 0.478592 0.070 Uiso 0.569(4) 1 calc R U P A 1
O11B O 1.0667(7) 0.7368(6) 0.5394(4) 0.056(2) Uani 0.569(4) 1 d D U P A 1
C12B C 1.1277(12) 0.8310(9) 0.5802(6) 0.053(3) Uani 0.569(4) 1 d D U P A 1
H12C H 1.078639 0.875218 0.587534 0.063 Uiso 0.569(4) 1 calc R U P A 1
H12D H 1.178230 0.870334 0.556975 0.063 Uiso 0.569(4) 1 calc R U P A 1
C13B C 1.1889(9) 0.8071(11) 0.6456(6) 0.055(3) Uani 0.569(4) 1 d D U P A 1
H13C H 1.237742 0.762599 0.638321 0.065 Uiso 0.569(4) 1 calc R U P A 1
H13D H 1.233295 0.872707 0.672637 0.065 Uiso 0.569(4) 1 calc R U P A 1
O14B O 1.1170(7) 0.7547(8) 0.6807(5) 0.058(2) Uani 0.569(4) 1 d D U P A 1
C15B C 1.1720(9) 0.7248(11) 0.7399(7) 0.064(3) Uani 0.569(4) 1 d D U P A 1
H15C H 1.224915 0.786098 0.767133 0.077 Uiso 0.569(4) 1 calc R U P A 1
H15D H 1.211453 0.672431 0.730052 0.077 Uiso 0.569(4) 1 calc R U P A 1
C16B C 1.0922(11) 0.6786(9) 0.7786(6) 0.068(3) Uani 0.569(4) 1 d D U P A 1
H16C H 1.130480 0.665699 0.823835 0.082 Uiso 0.569(4) 1 calc R U P A 1
H16D H 1.045269 0.726515 0.783370 0.082 Uiso 0.569(4) 1 calc R U P A 1
O17B O 1.0311(8) 0.5841(7) 0.7407(4) 0.062(2) Uani 0.569(4) 1 d D U P A 1
C18B C 0.9614(10) 0.5323(9) 0.7754(6) 0.060(3) Uani 0.569(4) 1 d D U P A 1
H18C H 0.914827 0.577269 0.785597 0.072 Uiso 0.569(4) 1 calc R U P A 1
H18D H 1.002527 0.513175 0.817952 0.072 Uiso 0.569(4) 1 calc R U P A 1
K1C K 0.8961(5) 0.6378(4) 0.5757(3) 0.0352(13) Uani 0.431(4) 1 d . U P A 2
C1C C 0.8780(18) 0.4284(16) 0.6834(13) 0.055(3) Uani 0.431(4) 1 d . U P A 2
H1C1 H 0.836058 0.389355 0.711528 0.066 Uiso 0.431(4) 1 calc R U P A 2
H1C2 H 0.916833 0.381546 0.665761 0.066 Uiso 0.431(4) 1 calc R U P A 2
O2C O 0.8051(11) 0.4639(9) 0.6274(9) 0.049(2) Uani 0.431(4) 1 d . U P A 2
C3C C 0.7291(17) 0.3864(16) 0.5856(13) 0.051(3) Uani 0.431(4) 1 d . U P A 2
H3C1 H 0.682158 0.346440 0.610729 0.061 Uiso 0.431(4) 1 calc R U P A 2
H3C2 H 0.763835 0.337928 0.565655 0.061 Uiso 0.431(4) 1 calc R U P A 2
C4C C 0.6651(16) 0.4351(14) 0.5327(13) 0.051(3) Uani 0.431(4) 1 d . U P A 2
H4C1 H 0.631670 0.484279 0.553134 0.062 Uiso 0.431(4) 1 calc R U P A 2
H4C2 H 0.606860 0.380628 0.502663 0.062 Uiso 0.431(4) 1 calc R U P A 2
O5C O 0.7342(11) 0.4918(10) 0.4934(9) 0.050(2) Uani 0.431(4) 1 d . U P A 2
C6C C 0.7626(17) 0.4164(14) 0.4519(12) 0.056(3) Uani 0.431(4) 1 d . U P A 2
H6C1 H 0.697529 0.368163 0.422883 0.067 Uiso 0.431(4) 1 calc R U P A 2
H6C2 H 0.807910 0.375274 0.479730 0.067 Uiso 0.431(4) 1 calc R U P A 2
C7C C 0.8224(17) 0.4809(15) 0.4123(13) 0.056(3) Uani 0.431(4) 1 d . U P A 2
H7C1 H 0.842298 0.434374 0.380905 0.067 Uiso 0.431(4) 1 calc R U P A 2
H7C2 H 0.774129 0.520073 0.385038 0.067 Uiso 0.431(4) 1 calc R U P A 2
O8C O 0.9179(10) 0.5538(9) 0.4497(7) 0.048(2) Uani 0.431(4) 1 d . U P A 2
C9C C 0.9701(17) 0.6247(15) 0.4122(12) 0.056(3) Uani 0.431(4) 1 d . U P A 2
H9C1 H 0.917000 0.656517 0.382565 0.068 Uiso 0.431(4) 1 calc R U P A 2
H9C2 H 1.004060 0.587366 0.383878 0.068 Uiso 0.431(4) 1 calc R U P A 2
C10C C 1.0536(16) 0.7074(14) 0.4598(12) 0.053(3) Uani 0.431(4) 1 d . U P A 2
H10H H 1.107620 0.674704 0.487825 0.064 Uiso 0.431(4) 1 calc R U P A 2
H10I H 1.091045 0.756697 0.434017 0.064 Uiso 0.431(4) 1 calc R U P A 2
O11C O 1.0108(14) 0.7629(11) 0.5015(9) 0.054(2) Uani 0.431(4) 1 d . U P A 2
C12C C 1.0864(17) 0.8424(15) 0.5417(13) 0.060(3) Uani 0.431(4) 1 d . U P A 2
H12E H 1.048455 0.893545 0.555486 0.072 Uiso 0.431(4) 1 calc R U P A 2
H12F H 1.131924 0.877661 0.514149 0.072 Uiso 0.431(4) 1 calc R U P A 2
C13C C 1.1595(18) 0.8194(17) 0.6033(14) 0.057(3) Uani 0.431(4) 1 d . U P A 2
H13E H 1.210188 0.780894 0.591195 0.068 Uiso 0.431(4) 1 calc R U P A 2
H13F H 1.201865 0.885324 0.630733 0.068 Uiso 0.431(4) 1 calc R U P A 2
O14C O 1.0985(12) 0.7596(11) 0.6397(10) 0.063(3) Uani 0.431(4) 1 d . U P A 2
C15C C 1.1639(18) 0.7298(18) 0.6897(14) 0.065(3) Uani 0.431(4) 1 d . U P A 2
H15E H 1.213059 0.791404 0.718858 0.077 Uiso 0.431(4) 1 calc R U P A 2
H15F H 1.207803 0.687905 0.672671 0.077 Uiso 0.431(4) 1 calc R U P A 2
C16C C 1.0997(18) 0.6683(16) 0.7268(13) 0.068(3) Uani 0.431(4) 1 d . U P A 2
H16E H 1.150421 0.647142 0.764544 0.082 Uiso 0.431(4) 1 calc R U P A 2
H16F H 1.064096 0.716016 0.746700 0.082 Uiso 0.431(4) 1 calc R U P A 2
O17C O 1.0185(13) 0.5769(11) 0.6975(9) 0.065(3) Uani 0.431(4) 1 d . U P A 2
C18C C 0.9511(18) 0.5158(15) 0.7213(13) 0.061(3) Uani 0.431(4) 1 d . U P A 2
H18E H 0.908284 0.559423 0.737904 0.073 Uiso 0.431(4) 1 calc R U P A 2
H18F H 0.993429 0.490615 0.761044 0.073 Uiso 0.431(4) 1 calc R U P A 2
C1D C 0.0642(8) 0.2826(8) 0.8635(7) 0.113(5) Uani 1 1 d D U . . .
H1D1 H -0.005609 0.280863 0.832320 0.169 Uiso 1 1 calc R U . . .
H1D2 H 0.061936 0.302784 0.909198 0.169 Uiso 1 1 calc R U . . .
H1D3 H 0.079789 0.213275 0.861031 0.169 Uiso 1 1 calc R U . . .
C2D C 0.1460(8) 0.3565(7) 0.8460(6) 0.077(3) Uani 1 1 d D U . . .
C3D C 0.1694(8) 0.3416(6) 0.7861(6) 0.076(3) Uani 1 1 d D U . . .
H3D H 0.129248 0.281704 0.756145 0.092 Uiso 1 1 calc R U . . .
C4D C 0.2513(9) 0.4123(8) 0.7670(6) 0.096(4) Uani 1 1 d D U . . .
H4D H 0.263651 0.399428 0.724449 0.115 Uiso 1 1 calc R U . . .
C5D C 0.3074(10) 0.4911(9) 0.8053(7) 0.111(4) Uani 1 1 d D U . . .
H5D H 0.366543 0.534506 0.794198 0.133 Uiso 1 1 calc R U . . .
C6D C 0.2804(9) 0.5146(8) 0.8667(6) 0.104(4) Uani 1 1 d D U . . .
H6D H 0.317240 0.578775 0.893139 0.125 Uiso 1 1 calc R U . . .
C7D C 0.2046(9) 0.4492(7) 0.8883(6) 0.093(4) Uani 1 1 d D U . . .
H7D H 0.191173 0.464853 0.930268 0.112 Uiso 1 1 calc R U . . .
C1E C 0.912(3) 0.3443(18) 1.0004(17) 0.133(10) Uani 0.5 1 d D U P B -1
H1E1 H 0.853715 0.347672 1.021755 0.199 Uiso 0.5 1 calc R U P B -1
H1E2 H 0.964086 0.311464 1.028771 0.199 Uiso 0.5 1 calc R U P B -1
H1E3 H 0.881600 0.303023 0.956624 0.199 Uiso 0.5 1 calc R U P B -1
C2E C 0.964(2) 0.4476(18) 0.9919(14) 0.128(9) Uani 0.5 1 d D U P B -1
C3E C 0.940(3) 0.484(2) 0.9307(13) 0.146(11) Uani 0.5 1 d D U P B -1
H3E H 0.893294 0.436801 0.893913 0.175 Uiso 0.5 1 calc R U P B -1
C4E C 0.981(2) 0.588(2) 0.9190(13) 0.169(11) Uani 0.5 1 d D U P B -1
H4E H 0.949511 0.615227 0.879436 0.203 Uiso 0.5 1 calc R U P B -1
C5E C 1.061(3) 0.643(2) 0.9621(16) 0.162(13) Uani 0.5 1 d D U P B -1
H5E H 1.097690 0.708729 0.952550 0.194 Uiso 0.5 1 calc R U P B -1
C6E C 1.096(3) 0.606(2) 1.0257(15) 0.148(11) Uani 0.5 1 d D U P B -1
H6E H 1.150440 0.651880 1.059531 0.178 Uiso 0.5 1 calc R U P B -1
C7E C 1.055(3) 0.509(2) 1.0406(13) 0.112(8) Uani 0.5 1 d D U P B -1
H7E H 1.085188 0.483457 1.081329 0.134 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Ru1 2.8428(13) . ?
Cu1 Pb2 2.9624(9) . ?
Cu1 Pb8 2.9762(9) . ?
Cu1 Pb9 2.9886(8) . ?
Cu1 Pb3 2.9896(8) . ?
Cu1 Pb10 3.0039(9) . ?
Cu1 Pb6 3.0088(10) . ?
Cu1 Pb7 3.0111(10) . ?
Cu1 Pb11 3.0168(11) . ?
Cu1 Pb4 3.0367(9) . ?
Cu1 Pb5 3.0518(10) . ?
Cu1 Pb1 3.0748(11) . ?
Pb1 Pb5 3.1622(4) . ?
Pb1 Pb4 3.1668(5) . ?
Pb1 Pb2 3.2109(5) . ?
Pb1 Pb3 3.2193(5) . ?
Pb1 Pb6 3.2333(4) . ?
Pb2 Pb3 3.1352(4) . ?
Pb2 Pb6 3.1580(4) . ?
Pb2 Pb10 3.2547(5) . ?
Pb2 Pb11 3.2681(6) . ?
Pb2 K1C 3.601(6) . ?
Pb2 K1B 3.739(5) . ?
Pb3 Pb4 3.1837(5) . ?
Pb3 Pb7 3.2327(5) . ?
Pb3 Pb11 3.2684(5) . ?
Pb4 Pb5 3.1627(4) . ?
Pb4 Pb8 3.2590(5) . ?
Pb4 Pb7 3.2994(6) . ?
Pb5 Pb6 3.1829(4) . ?
Pb5 Pb8 3.2865(6) . ?
Pb5 Pb9 3.2940(5) . ?
Pb6 Pb9 3.2341(5) . ?
Pb6 Pb10 3.2710(6) . ?
Pb6 K1C 4.187(6) . ?
Pb7 Ru1 2.9462(6) . ?
Pb7 Pb8 3.0696(4) . ?
Pb7 Pb11 3.0781(4) . ?
Pb8 Ru1 2.9412(7) . ?
Pb8 Pb9 3.0493(4) . ?
Pb8 K1 3.7849(16) . ?
Pb9 Ru1 2.9659(7) . ?
Pb9 Pb10 3.0812(5) . ?
Pb10 Ru1 2.9459(7) . ?
Pb10 Pb11 3.0615(4) . ?
Pb11 Ru1 2.9251(6) . ?
Ru1 C4 2.197(7) . ?
Ru1 C5 2.203(7) . ?
Ru1 C2 2.207(9) . ?
Ru1 C1 2.234(9) . ?
Ru1 C3 2.241(8) . ?
C1 C2 1.424(10) . ?
C1 C6 1.440(11) . ?
C1 C5 1.509(11) . ?
C2 C3 1.442(10) . ?
C2 C7 1.483(10) . ?
C3 C8 1.469(10) . ?
C3 C4 1.477(9) . ?
C4 C5 1.434(9) . ?
C4 C9 1.503(9) . ?
C5 C10 1.458(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
K1 O5A 2.779(5) . ?
K1 O17A 2.804(6) . ?
K1 O11A 2.806(5) . ?
K1 O14A 2.829(5) . ?
K1 O8A 2.836(6) . ?
K1 O2A 2.843(5) . ?
C1A O2A 1.380(8) . ?
C1A C18A 1.532(11) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
O2A C3A 1.413(7) . ?
C3A C4A 1.511(9) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A O5A 1.384(7) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
O5A C6A 1.417(8) . ?
C6A C7A 1.488(9) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A O8A 1.429(7) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
O8A C9A 1.419(7) . ?
C9A C10A 1.512(10) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A O11A 1.425(7) . ?
C10A H10D 0.9900 . ?
C10A H10E 0.9900 . ?
O11A C12A 1.427(6) . ?
C12A C13A 1.484(9) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A O14A 1.418(8) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
O14A C15A 1.385(8) . ?
C15A C16A 1.517(10) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A O17A 1.399(7) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
O17A C18A 1.398(8) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
K1B O8B 2.787(9) . ?
K1B O2B 2.788(9) . ?
K1B O14B 2.797(9) . ?
K1B O5B 2.823(8) . ?
K1B O11B 2.865(9) . ?
K1B O17B 2.902(10) . ?
C1B O2B 1.390(9) . ?
C1B C18B 1.533(13) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
O2B C3B 1.407(9) . ?
C3B C4B 1.525(11) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B O5B 1.381(9) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
O5B C6B 1.418(10) . ?
C6B C7B 1.482(11) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B O8B 1.425(9) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
O8B C9B 1.435(9) . ?
C9B C10B 1.510(12) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C10B O11B 1.423(10) . ?
C10B H10F 0.9900 . ?
C10B H10G 0.9900 . ?
O11B C12B 1.430(9) . ?
C12B C13B 1.483(10) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13B O14B 1.421(9) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
O14B C15B 1.384(10) . ?
C15B C16B 1.522(11) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B O17B 1.409(9) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
O17B C18B 1.390(9) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
K1C O5C 2.704(15) . ?
K1C O2C 2.749(13) . ?
K1C O14C 2.773(15) . ?
K1C O11C 2.778(16) . ?
K1C O8C 2.889(15) . ?
K1C O17C 2.892(17) . ?
K1C C18C 3.48(2) . ?
K1C C4C 3.492(19) . ?
K1C C12C 3.50(2) . ?
K1C C16C 3.53(3) . ?
C1C C18C 1.39(3) . ?
C1C O2C 1.48(3) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
O2C C3C 1.36(2) . ?
C3C C4C 1.47(3) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C O5C 1.48(2) . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
O5C C6C 1.45(2) . ?
C6C C7C 1.46(3) . ?
C6C H6C1 0.9900 . ?
C6C H6C2 0.9900 . ?
C7C O8C 1.43(2) . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
O8C C9C 1.42(2) . ?
C9C C10C 1.49(3) . ?
C9C H9C1 0.9900 . ?
C9C H9C2 0.9900 . ?
C10C O11C 1.40(2) . ?
C10C H10H 0.9900 . ?
C10C H10I 0.9900 . ?
O11C C12C 1.36(2) . ?
C12C C13C 1.48(3) . ?
C12C H12E 0.9900 . ?
C12C H12F 0.9900 . ?
C13C O14C 1.39(3) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
O14C C15C 1.31(3) . ?
C15C C16C 1.43(3) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C O17C 1.42(2) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
O17C C18C 1.28(2) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C1D C2D 1.424(11) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D C3D 1.365(10) . ?
C2D C7D 1.422(12) . ?
C3D C4D 1.419(10) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.249(13) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.438(11) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.355(10) . ?
C6D H6D 0.9500 . ?
C7D H7D 0.9500 . ?
C1E C2E 1.430(13) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
C2E C3E 1.365(12) . ?
C2E C7E 1.421(15) . ?
C3E C4E 1.425(12) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.257(16) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.432(12) . ?
C5E H5E 0.9500 . ?
C6E C7E 1.365(12) . ?
C6E H6E 0.9500 . ?
C7E H7E 0.9500 . ?

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
Ru1 Cu1 Pb2 116.69(4) . . ?
Ru1 Cu1 Pb8 60.67(2) . . ?
Pb2 Cu1 Pb8 177.36(4) . . ?
Ru1 Cu1 Pb9 61.08(2) . . ?
Pb2 Cu1 Pb9 117.72(3) . . ?
Pb8 Cu1 Pb9 61.490(18) . . ?
Ru1 Cu1 Pb3 115.78(4) . . ?
Pb2 Cu1 Pb3 63.569(19) . . ?
Pb8 Cu1 Pb3 117.08(3) . . ?
Pb9 Cu1 Pb3 176.84(4) . . ?
Ru1 Cu1 Pb10 60.44(2) . . ?
Pb2 Cu1 Pb10 66.12(2) . . ?
Pb8 Cu1 Pb10 111.75(3) . . ?
Pb9 Cu1 Pb10 61.883(18) . . ?
Pb3 Cu1 Pb10 117.33(3) . . ?
Ru1 Cu1 Pb6 116.48(3) . . ?
Pb2 Cu1 Pb6 63.85(2) . . ?
Pb8 Cu1 Pb6 117.03(3) . . ?
Pb9 Cu1 Pb6 65.264(19) . . ?
Pb3 Cu1 Pb6 117.49(3) . . ?
Pb10 Cu1 Pb6 65.914(19) . . ?
Ru1 Cu1 Pb7 60.36(2) . . ?
Pb2 Cu1 Pb7 117.29(3) . . ?
Pb8 Cu1 Pb7 61.68(2) . . ?
Pb9 Cu1 Pb7 112.01(3) . . ?
Pb3 Cu1 Pb7 65.193(19) . . ?
Pb10 Cu1 Pb7 111.56(4) . . ?
Pb6 Cu1 Pb7 176.83(4) . . ?
Ru1 Cu1 Pb11 59.81(3) . . ?
Pb2 Cu1 Pb11 66.26(2) . . ?
Pb8 Cu1 Pb11 111.47(4) . . ?
Pb9 Cu1 Pb11 111.65(3) . . ?
Pb3 Cu1 Pb11 65.93(2) . . ?
Pb10 Cu1 Pb11 61.13(2) . . ?
Pb6 Cu1 Pb11 117.63(3) . . ?
Pb7 Cu1 Pb11 61.41(2) . . ?
Ru1 Cu1 Pb4 116.60(3) . . ?
Pb2 Cu1 Pb4 116.46(3) . . ?
Pb8 Cu1 Pb4 65.631(19) . . ?
Pb9 Cu1 Pb4 116.85(3) . . ?
Pb3 Cu1 Pb4 63.776(18) . . ?
Pb10 Cu1 Pb4 177.02(4) . . ?
Pb6 Cu1 Pb4 116.33(4) . . ?
Pb7 Cu1 Pb4 66.12(2) . . ?
Pb11 Cu1 Pb4 118.07(3) . . ?
Ru1 Cu1 Pb5 117.35(3) . . ?
Pb2 Cu1 Pb5 116.17(4) . . ?
Pb8 Cu1 Pb5 66.06(2) . . ?
Pb9 Cu1 Pb5 66.09(2) . . ?
Pb3 Cu1 Pb5 116.26(3) . . ?
Pb10 Cu1 Pb5 118.06(3) . . ?
Pb6 Cu1 Pb5 63.36(2) . . ?
Pb7 Cu1 Pb5 117.45(3) . . ?
Pb11 Cu1 Pb5 177.15(4) . . ?
Pb4 Cu1 Pb5 62.59(2) . . ?
Ru1 Cu1 Pb1 178.99(4) . . ?
Pb2 Cu1 Pb1 64.23(2) . . ?
Pb8 Cu1 Pb1 118.41(3) . . ?
Pb9 Cu1 Pb1 119.02(3) . . ?
Pb3 Cu1 Pb1 64.11(2) . . ?
Pb10 Cu1 Pb1 120.55(3) . . ?
Pb6 Cu1 Pb1 64.20(2) . . ?
Pb7 Cu1 Pb1 118.96(3) . . ?
Pb11 Cu1 Pb1 120.69(3) . . ?
Pb4 Cu1 Pb1 62.42(2) . . ?
Pb5 Cu1 Pb1 62.15(2) . . ?
Cu1 Pb1 Pb5 58.569(19) . . ?
Cu1 Pb1 Pb4 58.201(18) . . ?
Pb5 Pb1 Pb4 59.963(10) . . ?
Cu1 Pb1 Pb2 56.186(18) . . ?
Pb5 Pb1 Pb2 106.459(13) . . ?
Pb4 Pb1 Pb2 106.203(15) . . ?
Cu1 Pb1 Pb3 56.661(18) . . ?
Pb5 Pb1 Pb3 107.024(14) . . ?
Pb4 Pb1 Pb3 59.799(11) . . ?
Pb2 Pb1 Pb3 58.362(11) . . ?
Cu1 Pb1 Pb6 56.909(17) . . ?
Pb5 Pb1 Pb6 59.681(9) . . ?
Pb4 Pb1 Pb6 106.729(13) . . ?
Pb2 Pb1 Pb6 58.686(10) . . ?
Pb3 Pb1 Pb6 105.251(14) . . ?
Cu1 Pb2 Pb3 58.639(16) . . ?
Cu1 Pb2 Pb6 58.788(19) . . ?
Pb3 Pb2 Pb6 109.141(12) . . ?
Cu1 Pb2 Pb1 59.59(2) . . ?
Pb3 Pb2 Pb1 60.954(11) . . ?
Pb6 Pb2 Pb1 61.011(10) . . ?
Cu1 Pb2 Pb10 57.556(19) . . ?
Pb3 Pb2 Pb10 106.470(12) . . ?
Pb6 Pb2 Pb10 61.317(10) . . ?
Pb1 Pb2 Pb10 109.466(12) . . ?
Cu1 Pb2 Pb11 57.67(2) . . ?
Pb3 Pb2 Pb11 61.344(10) . . ?
Pb6 Pb2 Pb11 106.663(12) . . ?
Pb1 Pb2 Pb11 109.584(12) . . ?
Pb10 Pb2 Pb11 55.985(10) . . ?
Cu1 Pb2 K1C 132.47(9) . . ?
Pb3 Pb2 K1C 164.40(10) . . ?
Pb6 Pb2 K1C 76.24(9) . . ?
Pb1 Pb2 K1C 112.56(10) . . ?
Pb10 Pb2 K1C 89.01(10) . . ?
Pb11 Pb2 K1C 132.26(10) . . ?
Cu1 Pb2 K1B 131.66(7) . . ?
Pb3 Pb2 K1B 169.66(7) . . ?
Pb6 Pb2 K1B 80.19(7) . . ?
Pb1 Pb2 K1B 122.95(8) . . ?
Pb10 Pb2 K1B 81.72(8) . . ?
Pb11 Pb2 K1B 121.24(9) . . ?
Cu1 Pb3 Pb2 57.792(18) . . ?
Cu1 Pb3 Pb4 58.831(19) . . ?
Pb2 Pb3 Pb4 107.637(11) . . ?
Cu1 Pb3 Pb1 59.23(2) . . ?
Pb2 Pb3 Pb1 60.684(11) . . ?
Pb4 Pb3 Pb1 59.281(10) . . ?
Cu1 Pb3 Pb7 57.72(2) . . ?
Pb2 Pb3 Pb7 106.454(11) . . ?
Pb4 Pb3 Pb7 61.884(11) . . ?
Pb1 Pb3 Pb7 108.699(12) . . ?
Cu1 Pb3 Pb11 57.43(2) . . ?
Pb2 Pb3 Pb11 61.332(11) . . ?
Pb4 Pb3 Pb11 107.115(11) . . ?
Pb1 Pb3 Pb11 109.365(11) . . ?
Pb7 Pb3 Pb11 56.516(10) . . ?
Cu1 Pb4 Pb5 58.938(19) . . ?
Cu1 Pb4 Pb1 59.38(2) . . ?
Pb5 Pb4 Pb1 59.947(10) . . ?
Cu1 Pb4 Pb3 57.394(17) . . ?
Pb5 Pb4 Pb3 107.889(11) . . ?
Pb1 Pb4 Pb3 60.920(10) . . ?
Cu1 Pb4 Pb8 56.291(19) . . ?
Pb5 Pb4 Pb8 61.544(11) . . ?
Pb1 Pb4 Pb8 107.978(11) . . ?
Pb3 Pb4 Pb8 104.342(13) . . ?
Cu1 Pb4 Pb7 56.57(2) . . ?
Pb5 Pb4 Pb7 106.597(12) . . ?
Pb1 Pb4 Pb7 108.333(13) . . ?
Pb3 Pb4 Pb7 59.789(11) . . ?
Pb8 Pb4 Pb7 55.810(10) . . ?
Cu1 Pb5 Pb1 59.28(2) . . ?
Cu1 Pb5 Pb4 58.470(17) . . ?
Pb1 Pb5 Pb4 60.091(9) . . ?
Cu1 Pb5 Pb6 57.662(18) . . ?
Pb1 Pb5 Pb6 61.269(10) . . ?
Pb4 Pb5 Pb6 108.065(12) . . ?
Cu1 Pb5 Pb8 55.86(2) . . ?
Pb1 Pb5 Pb8 107.411(12) . . ?
Pb4 Pb5 Pb8 60.670(10) . . ?
Pb6 Pb5 Pb8 104.161(13) . . ?
Cu1 Pb5 Pb9 56.036(18) . . ?
Pb1 Pb5 Pb9 108.040(12) . . ?
Pb4 Pb5 Pb9 105.294(14) . . ?
Pb6 Pb5 Pb9 59.881(10) . . ?
Pb8 Pb5 Pb9 55.212(10) . . ?
Cu1 Pb6 Pb2 57.359(18) . . ?
Cu1 Pb6 Pb5 58.98(2) . . ?
Pb2 Pb6 Pb5 107.244(12) . . ?
Cu1 Pb6 Pb1 58.89(2) . . ?
Pb2 Pb6 Pb1 60.302(10) . . ?
Pb5 Pb6 Pb1 59.050(10) . . ?
Cu1 Pb6 Pb9 57.067(18) . . ?
Pb2 Pb6 Pb9 105.652(13) . . ?
Pb5 Pb6 Pb9 61.765(10) . . ?
Pb1 Pb6 Pb9 107.787(11) . . ?
Cu1 Pb6 Pb10 56.97(2) . . ?
Pb2 Pb6 Pb10 60.800(11) . . ?
Pb5 Pb6 Pb10 107.121(13) . . ?
Pb1 Pb6 Pb10 108.508(12) . . ?
Pb9 Pb6 Pb10 56.540(11) . . ?
Cu1 Pb6 K1C 112.31(9) . . ?
Pb2 Pb6 K1C 56.65(8) . . ?
Pb5 Pb6 K1C 157.88(8) . . ?
Pb1 Pb6 K1C 98.84(8) . . ?
Pb9 Pb6 K1C 133.51(9) . . ?
Pb10 Pb6 K1C 79.32(9) . . ?
Ru1 Pb7 Cu1 56.99(2) . . ?
Ru1 Pb7 Pb8 58.495(14) . . ?
Cu1 Pb7 Pb8 58.600(18) . . ?
Ru1 Pb7 Pb11 58.047(13) . . ?
Cu1 Pb7 Pb11 59.39(2) . . ?
Pb8 Pb7 Pb11 107.348(11) . . ?
Ru1 Pb7 Pb3 106.096(16) . . ?
Cu1 Pb7 Pb3 57.084(18) . . ?
Pb8 Pb7 Pb3 107.670(14) . . ?
Pb11 Pb7 Pb3 62.327(11) . . ?
Ru1 Pb7 Pb4 106.328(17) . . ?
Cu1 Pb7 Pb4 57.31(2) . . ?
Pb8 Pb7 Pb4 61.428(11) . . ?
Pb11 Pb7 Pb4 108.909(13) . . ?
Pb3 Pb7 Pb4 58.328(11) . . ?
Ru1 Pb8 Cu1 57.42(3) . . ?
Ru1 Pb8 Pb9 59.320(14) . . ?
Cu1 Pb8 Pb9 59.455(16) . . ?
Ru1 Pb8 Pb7 58.656(13) . . ?
Cu1 Pb8 Pb7 59.718(19) . . ?
Pb9 Pb8 Pb7 108.763(12) . . ?
Ru1 Pb8 Pb4 107.488(16) . . ?
Cu1 Pb8 Pb4 58.078(19) . . ?
Pb9 Pb8 Pb4 108.877(13) . . ?
Pb7 Pb8 Pb4 62.762(11) . . ?
Ru1 Pb8 Pb5 107.816(17) . . ?
Cu1 Pb8 Pb5 58.07(2) . . ?
Pb9 Pb8 Pb5 62.519(10) . . ?
Pb7 Pb8 Pb5 109.175(12) . . ?
Pb4 Pb8 Pb5 57.787(11) . . ?
Ru1 Pb8 K1 129.40(3) . . ?
Cu1 Pb8 K1 130.30(3) . . ?
Pb9 Pb8 K1 168.52(3) . . ?
Pb7 Pb8 K1 82.67(3) . . ?
Pb4 Pb8 K1 76.86(3) . . ?
Pb5 Pb8 K1 115.48(3) . . ?
Ru1 Pb9 Cu1 57.03(3) . . ?
Ru1 Pb9 Pb8 58.524(14) . . ?
Cu1 Pb9 Pb8 59.055(18) . . ?
Ru1 Pb9 Pb10 58.271(14) . . ?
Cu1 Pb9 Pb10 59.304(19) . . ?
Pb8 Pb9 Pb10 107.706(11) . . ?
Ru1 Pb9 Pb6 106.676(16) . . ?
Cu1 Pb9 Pb6 57.67(2) . . ?
Pb8 Pb9 Pb6 108.606(11) . . ?
Pb10 Pb9 Pb6 62.334(11) . . ?
Ru1 Pb9 Pb5 107.021(15) . . ?
Cu1 Pb9 Pb5 57.88(2) . . ?
Pb8 Pb9 Pb5 62.269(11) . . ?
Pb10 Pb9 Pb5 109.023(12) . . ?
Pb6 Pb9 Pb5 58.354(11) . . ?
Ru1 Pb10 Cu1 57.07(2) . . ?
Ru1 Pb10 Pb11 58.237(13) . . ?
Cu1 Pb10 Pb11 59.64(2) . . ?
Ru1 Pb10 Pb9 58.906(14) . . ?
Cu1 Pb10 Pb9 58.813(17) . . ?
Pb11 Pb10 Pb9 107.966(11) . . ?
Ru1 Pb10 Pb2 105.578(15) . . ?
Cu1 Pb10 Pb2 56.329(19) . . ?
Pb11 Pb10 Pb2 62.228(11) . . ?
Pb9 Pb10 Pb2 106.977(13) . . ?
Ru1 Pb10 Pb6 106.220(18) . . ?
Cu1 Pb10 Pb6 57.11(2) . . ?
Pb11 Pb10 Pb6 108.935(12) . . ?
Pb9 Pb10 Pb6 61.125(10) . . ?
Pb2 Pb10 Pb6 57.884(11) . . ?
Ru1 Pb11 Cu1 57.14(2) . . ?
Ru1 Pb11 Pb10 58.902(13) . . ?
Cu1 Pb11 Pb10 59.229(17) . . ?
Ru1 Pb11 Pb7 58.718(14) . . ?
Cu1 Pb11 Pb7 59.202(18) . . ?
Pb10 Pb11 Pb7 108.215(12) . . ?
Ru1 Pb11 Pb2 105.735(17) . . ?
Cu1 Pb11 Pb2 56.07(2) . . ?
Pb10 Pb11 Pb2 61.786(11) . . ?
Pb7 Pb11 Pb2 106.953(14) . . ?
Ru1 Pb11 Pb3 105.698(17) . . ?
Cu1 Pb11 Pb3 56.635(18) . . ?
Pb10 Pb11 Pb3 107.904(14) . . ?
Pb7 Pb11 Pb3 61.157(11) . . ?
Pb2 Pb11 Pb3 57.324(11) . . ?
C4 Ru1 C5 38.0(2) . . ?
C4 Ru1 C2 63.8(3) . . ?
C5 Ru1 C2 64.7(3) . . ?
C4 Ru1 C1 64.2(3) . . ?
C5 Ru1 C1 39.8(3) . . ?
C2 Ru1 C1 37.4(3) . . ?
C4 Ru1 C3 38.8(2) . . ?
C5 Ru1 C3 64.9(3) . . ?
C2 Ru1 C3 37.8(3) . . ?
C1 Ru1 C3 63.7(3) . . ?
C4 Ru1 Cu1 145.9(2) . . ?
C5 Ru1 Cu1 145.0(2) . . ?
C2 Ru1 Cu1 146.8(2) . . ?
C1 Ru1 Cu1 146.2(2) . . ?
C3 Ru1 Cu1 146.16(19) . . ?
C4 Ru1 Pb11 151.0(2) . . ?
C5 Ru1 Pb11 124.3(2) . . ?
C2 Ru1 Pb11 88.2(2) . . ?
C1 Ru1 Pb11 89.2(2) . . ?
C3 Ru1 Pb11 120.17(18) . . ?
Cu1 Ru1 Pb11 63.05(2) . . ?
C4 Ru1 Pb8 88.7(2) . . ?
C5 Ru1 Pb8 120.3(2) . . ?
C2 Ru1 Pb8 124.8(2) . . ?
C1 Ru1 Pb8 151.8(2) . . ?
C3 Ru1 Pb8 90.7(2) . . ?
Cu1 Ru1 Pb8 61.91(2) . . ?
Pb11 Ru1 Pb8 115.19(2) . . ?
C4 Ru1 Pb10 123.77(18) . . ?
C5 Ru1 Pb10 89.43(19) . . ?
C2 Ru1 Pb10 120.6(2) . . ?
C1 Ru1 Pb10 88.5(2) . . ?
C3 Ru1 Pb10 151.24(19) . . ?
Cu1 Ru1 Pb10 62.49(2) . . ?
Pb11 Ru1 Pb10 62.860(15) . . ?
Pb8 Ru1 Pb10 114.47(3) . . ?
C4 Ru1 Pb7 120.95(18) . . ?
C5 Ru1 Pb7 152.2(2) . . ?
C2 Ru1 Pb7 90.45(19) . . ?
C1 Ru1 Pb7 123.6(2) . . ?
C3 Ru1 Pb7 87.96(16) . . ?
Cu1 Ru1 Pb7 62.65(2) . . ?
Pb11 Ru1 Pb7 63.235(13) . . ?
Pb8 Ru1 Pb7 62.849(15) . . ?
Pb10 Ru1 Pb7 115.16(2) . . ?
C4 Ru1 Pb9 90.1(2) . . ?
C5 Ru1 Pb9 87.5(2) . . ?
C2 Ru1 Pb9 151.3(2) . . ?
C1 Ru1 Pb9 121.7(2) . . ?
C3 Ru1 Pb9 124.72(18) . . ?
Cu1 Ru1 Pb9 61.89(2) . . ?
Pb11 Ru1 Pb9 115.00(2) . . ?
Pb8 Ru1 Pb9 62.156(16) . . ?
Pb10 Ru1 Pb9 62.823(16) . . ?
Pb7 Ru1 Pb9 114.56(2) . . ?
C2 C1 C6 127.2(8) . . ?
C2 C1 C5 107.1(7) . . ?
C6 C1 C5 125.0(7) . . ?
C2 C1 Ru1 70.3(5) . . ?
C6 C1 Ru1 133.2(8) . . ?
C5 C1 Ru1 69.0(4) . . ?
C1 C2 C3 110.9(7) . . ?
C1 C2 C7 125.0(8) . . ?
C3 C2 C7 123.1(7) . . ?
C1 C2 Ru1 72.3(5) . . ?
C3 C2 Ru1 72.4(5) . . ?
C7 C2 Ru1 131.1(6) . . ?
C2 C3 C8 127.0(7) . . ?
C2 C3 C4 105.8(6) . . ?
C8 C3 C4 126.8(7) . . ?
C2 C3 Ru1 69.8(4) . . ?
C8 C3 Ru1 131.7(6) . . ?
C4 C3 Ru1 69.0(4) . . ?
C5 C4 C3 110.0(6) . . ?
C5 C4 C9 125.6(6) . . ?
C3 C4 C9 123.7(7) . . ?
C5 C4 Ru1 71.2(4) . . ?
C3 C4 Ru1 72.2(4) . . ?
C9 C4 Ru1 130.7(6) . . ?
C4 C5 C10 128.7(7) . . ?
C4 C5 C1 106.2(6) . . ?
C10 C5 C1 123.5(7) . . ?
C4 C5 Ru1 70.8(4) . . ?
C10 C5 Ru1 134.0(6) . . ?
C1 C5 Ru1 71.2(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5A K1 O17A 118.08(16) . . ?
O5A K1 O11A 120.07(17) . . ?
O17A K1 O11A 119.29(16) . . ?
O5A K1 O14A 165.92(16) . . ?
O17A K1 O14A 59.23(16) . . ?
O11A K1 O14A 60.10(15) . . ?
O5A K1 O8A 61.01(14) . . ?
O17A K1 O8A 154.71(16) . . ?
O11A K1 O8A 59.92(15) . . ?
O14A K1 O8A 114.75(15) . . ?
O5A K1 O2A 58.74(16) . . ?
O17A K1 O2A 59.35(17) . . ?
O11A K1 O2A 162.89(16) . . ?
O14A K1 O2A 116.38(18) . . ?
O8A K1 O2A 113.15(16) . . ?
O5A K1 Pb8 77.42(11) . . ?
O17A K1 Pb8 99.86(12) . . ?
O11A K1 Pb8 108.01(11) . . ?
O14A K1 Pb8 116.42(12) . . ?
O8A K1 Pb8 104.20(11) . . ?
O2A K1 Pb8 88.67(11) . . ?
O2A C1A C18A 108.0(7) . . ?
O2A C1A H1A1 110.1 . . ?
C18A C1A H1A1 110.1 . . ?
O2A C1A H1A2 110.1 . . ?
C18A C1A H1A2 110.1 . . ?
H1A1 C1A H1A2 108.4 . . ?
C1A O2A C3A 113.0(6) . . ?
C1A O2A K1 115.7(4) . . ?
C3A O2A K1 110.0(4) . . ?
O2A C3A C4A 108.9(6) . . ?
O2A C3A H3A1 109.9 . . ?
C4A C3A H3A1 109.9 . . ?
O2A C3A H3A2 109.9 . . ?
C4A C3A H3A2 109.9 . . ?
H3A1 C3A H3A2 108.3 . . ?
O5A C4A C3A 109.3(6) . . ?
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 . . ?
C4A O5A C6A 110.9(6) . . ?
C4A O5A K1 121.5(5) . . ?
C6A O5A K1 116.1(4) . . ?
O5A C6A C7A 109.5(6) . . ?
O5A C6A H6A1 109.8 . . ?
C7A C6A H6A1 109.8 . . ?
O5A C6A H6A2 109.8 . . ?
C7A C6A H6A2 109.8 . . ?
H6A1 C6A H6A2 108.2 . . ?
O8A C7A C6A 109.4(6) . . ?
O8A C7A H7A1 109.8 . . ?
C6A C7A H7A1 109.8 . . ?
O8A C7A H7A2 109.8 . . ?
C6A C7A H7A2 109.8 . . ?
H7A1 C7A H7A2 108.2 . . ?
C9A O8A C7A 110.9(5) . . ?
C9A O8A K1 113.3(4) . . ?
C7A O8A K1 109.7(4) . . ?
O8A C9A C10A 108.6(6) . . ?
O8A C9A H9A1 110.0 . . ?
C10A C9A H9A1 110.0 . . ?
O8A C9A H9A2 110.0 . . ?
C10A C9A H9A2 110.0 . . ?
H9A1 C9A H9A2 108.3 . . ?
O11A C10A C9A 107.9(5) . . ?
O11A C10A H10D 110.1 . . ?
C9A C10A H10D 110.1 . . ?
O11A C10A H10E 110.1 . . ?
C9A C10A H10E 110.1 . . ?
H10D C10A H10E 108.4 . . ?
C10A O11A C12A 112.0(5) . . ?
C10A O11A K1 116.4(4) . . ?
C12A O11A K1 116.9(4) . . ?
O11A C12A C13A 109.9(5) . . ?
O11A C12A H12A 109.7 . . ?
C13A C12A H12A 109.7 . . ?
O11A C12A H12B 109.7 . . ?
C13A C12A H12B 109.7 . . ?
H12A C12A H12B 108.2 . . ?
O14A C13A C12A 108.8(6) . . ?
O14A C13A H13A 109.9 . . ?
C12A C13A H13A 109.9 . . ?
O14A C13A H13B 109.9 . . ?
C12A C13A H13B 109.9 . . ?
H13A C13A H13B 108.3 . . ?
C15A O14A C13A 112.4(6) . . ?
C15A O14A K1 112.3(4) . . ?
C13A O14A K1 109.0(4) . . ?
O14A C15A C16A 107.1(7) . . ?
O14A C15A H15A 110.3 . . ?
C16A C15A H15A 110.3 . . ?
O14A C15A H15B 110.3 . . ?
C16A C15A H15B 110.3 . . ?
H15A C15A H15B 108.5 . . ?
O17A C16A C15A 108.5(7) . . ?
O17A C16A H16A 110.0 . . ?
C15A C16A H16A 110.0 . . ?
O17A C16A H16B 110.0 . . ?
C15A C16A H16B 110.0 . . ?
H16A C16A H16B 108.4 . . ?
C18A O17A C16A 111.2(6) . . ?
C18A O17A K1 115.5(5) . . ?
C16A O17A K1 116.9(5) . . ?
O17A C18A C1A 108.9(7) . . ?
O17A C18A H18A 109.9 . . ?
C1A C18A H18A 109.9 . . ?
O17A C18A H18B 109.9 . . ?
C1A C18A H18B 109.9 . . ?
H18A C18A H18B 108.3 . . ?
O8B K1B O2B 119.3(3) . . ?
O8B K1B O14B 119.7(3) . . ?
O2B K1B O14B 116.8(3) . . ?
O8B K1B O5B 60.1(2) . . ?
O2B K1B O5B 59.3(2) . . ?
O14B K1B O5B 162.0(4) . . ?
O8B K1B O11B 59.8(2) . . ?
O2B K1B O11B 159.4(3) . . ?
O14B K1B O11B 59.8(2) . . ?
O5B K1B O11B 116.7(3) . . ?
O8B K1B O17B 155.6(4) . . ?
O2B K1B O17B 58.5(3) . . ?
O14B K1B O17B 58.6(2) . . ?
O5B K1B O17B 113.3(3) . . ?
O11B K1B O17B 112.8(3) . . ?
O8B K1B Pb2 101.2(2) . . ?
O2B K1B Pb2 112.7(3) . . ?
O14B K1B Pb2 75.5(3) . . ?
O5B K1B Pb2 122.5(2) . . ?
O11B K1B Pb2 86.8(2) . . ?
O17B K1B Pb2 101.5(3) . . ?
O2B C1B C18B 109.2(8) . . ?
O2B C1B H1B1 109.8 . . ?
C18B C1B H1B1 109.8 . . ?
O2B C1B H1B2 109.8 . . ?
C18B C1B H1B2 109.8 . . ?
H1B1 C1B H1B2 108.3 . . ?
C1B O2B C3B 111.7(8) . . ?
C1B O2B K1B 118.7(7) . . ?
C3B O2B K1B 118.9(6) . . ?
O2B C3B C4B 110.1(8) . . ?
O2B C3B H3B1 109.6 . . ?
C4B C3B H3B1 109.6 . . ?
O2B C3B H3B2 109.6 . . ?
C4B C3B H3B2 109.6 . . ?
H3B1 C3B H3B2 108.1 . . ?
O5B C4B C3B 108.0(9) . . ?
O5B C4B H4B1 110.1 . . ?
C3B C4B H4B1 110.1 . . ?
O5B C4B H4B2 110.1 . . ?
C3B C4B H4B2 110.1 . . ?
H4B1 C4B H4B2 108.4 . . ?
C4B O5B C6B 112.5(8) . . ?
C4B O5B K1B 110.8(7) . . ?
C6B O5B K1B 114.3(7) . . ?
O5B C6B C7B 110.4(9) . . ?
O5B C6B H6B1 109.6 . . ?
C7B C6B H6B1 109.6 . . ?
O5B C6B H6B2 109.6 . . ?
C7B C6B H6B2 109.6 . . ?
H6B1 C6B H6B2 108.1 . . ?
O8B C7B C6B 111.5(9) . . ?
O8B C7B H7B1 109.3 . . ?
C6B C7B H7B1 109.3 . . ?
O8B C7B H7B2 109.3 . . ?
C6B C7B H7B2 109.3 . . ?
H7B1 C7B H7B2 108.0 . . ?
C7B O8B C9B 112.4(8) . . ?
C7B O8B K1B 118.0(6) . . ?
C9B O8B K1B 118.1(7) . . ?
O8B C9B C10B 106.9(9) . . ?
O8B C9B H9B1 110.3 . . ?
C10B C9B H9B1 110.3 . . ?
O8B C9B H9B2 110.3 . . ?
C10B C9B H9B2 110.3 . . ?
H9B1 C9B H9B2 108.6 . . ?
O11B C10B C9B 108.2(9) . . ?
O11B C10B H10F 110.1 . . ?
C9B C10B H10F 110.1 . . ?
O11B C10B H10G 110.1 . . ?
C9B C10B H10G 110.1 . . ?
H10F C10B H10G 108.4 . . ?
C10B O11B C12B 113.8(8) . . ?
C10B O11B K1B 110.0(8) . . ?
C12B O11B K1B 109.3(8) . . ?
O11B C12B C13B 110.4(9) . . ?
O11B C12B H12C 109.6 . . ?
C13B C12B H12C 109.6 . . ?
O11B C12B H12D 109.6 . . ?
C13B C12B H12D 109.6 . . ?
H12C C12B H12D 108.1 . . ?
O14B C13B C12B 110.1(9) . . ?
O14B C13B H13C 109.6 . . ?
C12B C13B H13C 109.6 . . ?
O14B C13B H13D 109.6 . . ?
C12B C13B H13D 109.6 . . ?
H13C C13B H13D 108.2 . . ?
C15B O14B C13B 111.4(8) . . ?
C15B O14B K1B 118.7(7) . . ?
C13B O14B K1B 119.0(6) . . ?
O14B C15B C16B 109.3(9) . . ?
O14B C15B H15C 109.8 . . ?
C16B C15B H15C 109.8 . . ?
O14B C15B H15D 109.8 . . ?
C16B C15B H15D 109.8 . . ?
H15C C15B H15D 108.3 . . ?
O17B C16B C15B 105.6(9) . . ?
O17B C16B H16C 110.6 . . ?
C15B C16B H16C 110.6 . . ?
O17B C16B H16D 110.6 . . ?
C15B C16B H16D 110.6 . . ?
H16C C16B H16D 108.7 . . ?
C18B O17B C16B 109.4(8) . . ?
C18B O17B K1B 113.4(7) . . ?
C16B O17B K1B 110.2(7) . . ?
O17B C18B C1B 106.5(8) . . ?
O17B C18B H18C 110.4 . . ?
C1B C18B H18C 110.4 . . ?
O17B C18B H18D 110.4 . . ?
C1B C18B H18D 110.4 . . ?
H18C C18B H18D 108.6 . . ?
O5C K1C O2C 61.1(5) . . ?
O5C K1C O14C 162.6(5) . . ?
O2C K1C O14C 121.7(5) . . ?
O5C K1C O11C 110.2(6) . . ?
O2C K1C O11C 160.7(5) . . ?
O14C K1C O11C 61.0(5) . . ?
O5C K1C O8C 59.2(4) . . ?
O2C K1C O8C 103.3(4) . . ?
O14C K1C O8C 104.8(5) . . ?
O11C K1C O8C 59.4(4) . . ?
O5C K1C O17C 118.5(5) . . ?
O2C K1C O17C 61.1(4) . . ?
O14C K1C O17C 60.6(5) . . ?
O11C K1C O17C 117.2(5) . . ?
O8C K1C O17C 118.0(5) . . ?
O5C K1C C18C 102.2(5) . . ?
O2C K1C C18C 41.9(5) . . ?
O14C K1C C18C 80.1(5) . . ?
O11C K1C C18C 137.8(6) . . ?
O8C K1C C18C 122.6(5) . . ?
O17C K1C C18C 20.6(4) . . ?
O5C K1C C4C 23.5(5) . . ?
O2C K1C C4C 40.9(5) . . ?
O14C K1C C4C 162.4(5) . . ?
O11C K1C C4C 133.5(6) . . ?
O8C K1C C4C 81.0(5) . . ?
O17C K1C C4C 101.8(5) . . ?
C18C K1C C4C 82.8(5) . . ?
O5C K1C C12C 131.4(6) . . ?
O2C K1C C12C 161.7(5) . . ?
O14C K1C C12C 41.8(6) . . ?
O11C K1C C12C 21.3(5) . . ?
O8C K1C C12C 78.8(5) . . ?
O17C K1C C12C 101.6(5) . . ?
C18C K1C C12C 121.7(6) . . ?
C4C K1C C12C 154.3(6) . . ?
O5C K1C C16C 141.5(5) . . ?
O2C K1C C16C 83.1(5) . . ?
O14C K1C C16C 38.9(5) . . ?
O11C K1C C16C 99.0(6) . . ?
O8C K1C C16C 122.8(5) . . ?
O17C K1C C16C 23.0(4) . . ?
C18C K1C C16C 41.3(5) . . ?
C4C K1C C16C 124.0(6) . . ?
C12C K1C C16C 80.7(6) . . ?
O5C K1C Pb2 121.7(3) . . ?
O2C K1C Pb2 113.1(4) . . ?
O14C K1C Pb2 74.2(4) . . ?
O11C K1C Pb2 86.1(3) . . ?
O8C K1C Pb2 137.5(3) . . ?
O17C K1C Pb2 98.8(4) . . ?
C18C K1C Pb2 99.4(4) . . ?
C4C K1C Pb2 113.0(4) . . ?
C12C K1C Pb2 73.4(4) . . ?
C16C K1C Pb2 83.7(4) . . ?
O5C K1C Pb6 76.3(3) . . ?
O2C K1C Pb6 81.5(3) . . ?
O14C K1C Pb6 120.6(4) . . ?
O11C K1C Pb6 114.3(4) . . ?
O8C K1C Pb6 123.0(3) . . ?
O17C K1C Pb6 113.7(4) . . ?
C18C K1C Pb6 98.9(4) . . ?
C4C K1C Pb6 66.2(3) . . ?
C12C K1C Pb6 112.9(4) . . ?
C16C K1C Pb6 114.2(4) . . ?
Pb2 K1C Pb6 47.11(7) . . ?
C18C C1C O2C 108.4(17) . . ?
C18C C1C H1C1 110.0 . . ?
O2C C1C H1C1 110.0 . . ?
C18C C1C H1C2 110.0 . . ?
O2C C1C H1C2 110.0 . . ?
H1C1 C1C H1C2 108.4 . . ?
C3C O2C C1C 115.0(14) . . ?
C3C O2C K1C 119.4(13) . . ?
C1C O2C K1C 115.7(11) . . ?
O2C C3C C4C 107.8(16) . . ?
O2C C3C H3C1 110.1 . . ?
C4C C3C H3C1 110.1 . . ?
O2C C3C H3C2 110.1 . . ?
C4C C3C H3C2 110.1 . . ?
H3C1 C3C H3C2 108.5 . . ?
C3C C4C O5C 110.4(16) . . ?
C3C C4C K1C 82.9(11) . . ?
O5C C4C K1C 46.8(9) . . ?
C3C C4C H4C1 109.6 . . ?
O5C C4C H4C1 109.6 . . ?
K1C C4C H4C1 85.1 . . ?
C3C C4C H4C2 109.6 . . ?
O5C C4C H4C2 109.6 . . ?
K1C C4C H4C2 156.4 . . ?
H4C1 C4C H4C2 108.1 . . ?
C6C O5C C4C 108.7(13) . . ?
C6C O5C K1C 117.7(11) . . ?
C4C O5C K1C 109.6(13) . . ?
O5C C6C C7C 103.5(15) . . ?
O5C C6C H6C1 111.1 . . ?
C7C C6C H6C1 111.1 . . ?
O5C C6C H6C2 111.1 . . ?
C7C C6C H6C2 111.1 . . ?
H6C1 C6C H6C2 109.0 . . ?
O8C C7C C6C 115(2) . . ?
O8C C7C H7C1 108.4 . . ?
C6C C7C H7C1 108.4 . . ?
O8C C7C H7C2 108.4 . . ?
C6C C7C H7C2 108.4 . . ?
H7C1 C7C H7C2 107.5 . . ?
C9C O8C C7C 115.8(17) . . ?
C9C O8C K1C 117.2(10) . . ?
C7C O8C K1C 112.3(11) . . ?
O8C C9C C10C 108.5(19) . . ?
O8C C9C H9C1 110.0 . . ?
C10C C9C H9C1 110.0 . . ?
O8C C9C H9C2 110.0 . . ?
C10C C9C H9C2 110.0 . . ?
H9C1 C9C H9C2 108.4 . . ?
O11C C10C C9C 112.8(17) . . ?
O11C C10C H10H 109.0 . . ?
C9C C10C H10H 109.0 . . ?
O11C C10C H10I 109.0 . . ?
C9C C10C H10I 109.0 . . ?
H10H C10C H10I 107.8 . . ?
C12C O11C C10C 112.4(17) . . ?
C12C O11C K1C 110.9(14) . . ?
C10C O11C K1C 113.7(11) . . ?
O11C C12C C13C 119.4(18) . . ?
O11C C12C K1C 47.8(10) . . ?
C13C C12C K1C 84.6(12) . . ?
O11C C12C H12E 107.5 . . ?
C13C C12C H12E 107.5 . . ?
K1C C12C H12E 90.2 . . ?
O11C C12C H12F 107.5 . . ?
C13C C12C H12F 107.5 . . ?
K1C C12C H12F 154.2 . . ?
H12E C12C H12F 107.0 . . ?
O14C C13C C12C 109.0(18) . . ?
O14C C13C H13E 109.9 . . ?
C12C C13C H13E 109.9 . . ?
O14C C13C H13F 109.9 . . ?
C12C C13C H13F 109.9 . . ?
H13E C13C H13F 108.3 . . ?
C15C O14C C13C 108.4(18) . . ?
C15C O14C K1C 122.5(13) . . ?
C13C O14C K1C 120.2(15) . . ?
O14C C15C C16C 108(2) . . ?
O14C C15C H15E 110.2 . . ?
C16C C15C H15E 110.2 . . ?
O14C C15C H15F 110.2 . . ?
C16C C15C H15F 110.2 . . ?
H15E C15C H15F 108.5 . . ?
O17C C16C C15C 123(2) . . ?
O17C C16C K1C 52.5(11) . . ?
C15C C16C K1C 83.2(15) . . ?
O17C C16C H16E 106.6 . . ?
C15C C16C H16E 106.6 . . ?
K1C C16C H16E 157.6 . . ?
O17C C16C H16F 106.6 . . ?
C15C C16C H16F 106.6 . . ?
K1C C16C H16F 89.2 . . ?
H16E C16C H16F 106.5 . . ?
C18C O17C C16C 132(2) . . ?
C18C O17C K1C 106.6(14) . . ?
C16C O17C K1C 104.5(12) . . ?
O17C C18C C1C 123(2) . . ?
O17C C18C K1C 52.8(12) . . ?
C1C C18C K1C 85.3(15) . . ?
O17C C18C H18E 106.7 . . ?
C1C C18C H18E 106.7 . . ?
K1C C18C H18E 85.5 . . ?
O17C C18C H18F 106.7 . . ?
C1C C18C H18F 106.7 . . ?
K1C C18C H18F 159.1 . . ?
H18E C18C H18F 106.6 . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
C2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
C3D C2D C7D 117.1(7) . . ?
C3D C2D C1D 120.5(10) . . ?
C7D C2D C1D 122.4(10) . . ?
C2D C3D C4D 122.4(9) . . ?
C2D C3D H3D 118.8 . . ?
C4D C3D H3D 118.8 . . ?
C5D C4D C3D 121.1(8) . . ?
C5D C4D H4D 119.5 . . ?
C3D C4D H4D 119.5 . . ?
C4D C5D C6D 118.5(8) . . ?
C4D C5D H5D 120.8 . . ?
C6D C5D H5D 120.8 . . ?
C7D C6D C5D 122.9(9) . . ?
C7D C6D H6D 118.5 . . ?
C5D C6D H6D 118.5 . . ?
C6D C7D C2D 117.6(8) . . ?
C6D C7D H7D 121.2 . . ?
C2D C7D H7D 121.2 . . ?
C2E C1E H1E1 109.5 . . ?
C2E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
C2E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
C3E C2E C7E 116.3(10) . . ?
C3E C2E C1E 119.7(15) . . ?
C7E C2E C1E 122.9(14) . . ?
C2E C3E C4E 123.4(13) . . ?
C2E C3E H3E 118.3 . . ?
C4E C3E H3E 118.3 . . ?
C5E C4E C3E 118.8(11) . . ?
C5E C4E H4E 120.6 . . ?
C3E C4E H4E 120.6 . . ?
C4E C5E C6E 118.8(11) . . ?
C4E C5E H5E 120.6 . . ?
C6E C5E H5E 120.6 . . ?
C7E C6E C5E 124.0(13) . . ?
C7E C6E H6E 118.0 . . ?
C5E C6E H6E 118.0 . . ?
C6E C7E C2E 116.3(11) . . ?
C6E C7E H7E 121.9 . . ?
C2E C7E H7E 121.9 . . ?

_refine_diff_density_max         2.470
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.235


_diffrn_radiation_monochromator  graphite
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0760198
_diffrn_orient_matrix_UB_12      0.0004192
_diffrn_orient_matrix_UB_13      0.0016771
_diffrn_orient_matrix_UB_21      0.0071724
_diffrn_orient_matrix_UB_22      0.0274374
_diffrn_orient_matrix_UB_23      0.0498804
_diffrn_orient_matrix_UB_31      -0.0161381
_diffrn_orient_matrix_UB_32      -0.0756378
_diffrn_orient_matrix_UB_33      0.0040786
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_detector                 'CCD area detector'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive
