#------------------------------------------------------------------------------
#$Date: 2017-04-04 05:15:46 +0200 (mar 04 de abr de 2017) $
#$Revision: 194721 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/26/7042634.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7042634
loop_
_publ_author_name
'Geitner, Felix'
'Klein, Wilhelm'
'Fässler, Thomas F'
_publ_section_title
;
 On the Formation of the Intermetalloid Cluster [AgSn18]7-- - The
 Reactivity of Coinage Metal NHC Compounds towards [Sn9]4--
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00754J
_journal_year                    2017
_chemical_formula_moiety
'C27 H36 Au N2 Sn9, 3(C18 H36 K N2 O6), 24(H3 N)'
_chemical_formula_sum            'C81 H216 Au K3 N32 O18 Sn9'
_chemical_formula_weight         3309.32
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-28 deposited with the CCDC.
2017-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.319(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   58.0663(14)
_cell_length_b                   16.7942(3)
_cell_length_c                   31.1263(7)
_cell_measurement_reflns_used    112118
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.1545
_cell_measurement_theta_min      2.9652
_cell_volume                     27437.9(12)
_computing_cell_refinement
; 
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.34d 
;
_computing_data_collection
; 
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.33.34d 
;
_computing_data_reduction
; 
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.34d 
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur 3'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1486
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            375392
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.969
_exptl_absorpt_coefficient_mu    2.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.33.34d 
 
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             13248
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ammonia'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1290
_refine_ls_number_reflns         26937
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0397P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                18675
_reflns_number_total             26937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00754j2.cif
_cod_data_source_block           FSG350
_cod_database_code               7042634
_shelx_shelxl_version_number     2014/7
_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'
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
Sn1 Sn 0.42293(2) 0.39811(2) 0.36878(2) 0.03668(10) Uani 1 1 d . . .
Sn2 Sn 0.37399(2) 0.38755(2) 0.37582(2) 0.03203(9) Uani 1 1 d . . .
Sn3 Sn 0.40025(2) 0.23690(2) 0.35554(2) 0.03491(10) Uani 1 1 d . . .
Sn4 Sn 0.40741(2) 0.32936(2) 0.27268(2) 0.03447(10) Uani 1 1 d . . .
Sn5 Sn 0.38188(2) 0.48351(2) 0.29187(2) 0.03309(9) Uani 1 1 d . . .
Sn6 Sn 0.33214(2) 0.41956(2) 0.28249(2) 0.02883(9) Uani 1 1 d . . .
Sn7 Sn 0.34425(2) 0.24734(2) 0.32402(2) 0.02757(9) Uani 1 1 d . . .
Sn8 Sn 0.36726(2) 0.20688(2) 0.25317(2) 0.03278(9) Uani 1 1 d . . .
Sn9 Sn 0.35447(2) 0.37906(2) 0.20995(2) 0.03193(9) Uani 1 1 d . . .
Au Au 0.31955(2) 0.28168(2) 0.22561(2) 0.02857(6) Uani 1 1 d . . .
N1 N 0.26632(7) 0.2005(2) 0.18449(12) 0.0251(9) Uani 1 1 d . . .
C1 C 0.28349(9) 0.2449(3) 0.17625(15) 0.0244(11) Uani 1 1 d . . .
N2 N 0.27167(7) 0.2589(2) 0.12887(12) 0.0254(9) Uani 1 1 d . . .
C2 C 0.24798(9) 0.2230(3) 0.10821(16) 0.0294(12) Uani 1 1 d . . .
H2 H 0.2364 0.2244 0.0755 0.035 Uiso 1 1 calc R U .
C3 C 0.24437(9) 0.1857(3) 0.14302(15) 0.0284(12) Uani 1 1 d . . .
H3 H 0.2299 0.1556 0.1400 0.034 Uiso 1 1 calc R U .
C4 C 0.26898(9) 0.1718(3) 0.23036(15) 0.0264(11) Uani 1 1 d . . .
C5 C 0.28319(9) 0.1025(3) 0.24909(16) 0.0311(12) Uani 1 1 d . . .
C6 C 0.28383(10) 0.0744(3) 0.29150(17) 0.0377(14) Uani 1 1 d . . .
H6 H 0.2933 0.0276 0.3054 0.045 Uiso 1 1 calc R U .
C7 C 0.27102(11) 0.1128(4) 0.31400(17) 0.0420(15) Uani 1 1 d . . .
H7 H 0.2716 0.0922 0.3429 0.050 Uiso 1 1 calc R U .
C8 C 0.25747(10) 0.1806(4) 0.29473(16) 0.0404(15) Uani 1 1 d . . .
H8 H 0.2487 0.2060 0.3107 0.048 Uiso 1 1 calc R U .
C9 C 0.25600(9) 0.2136(3) 0.25275(16) 0.0313(12) Uani 1 1 d . . .
C10 C 0.29726(9) 0.0618(3) 0.22403(17) 0.0356(13) Uani 1 1 d . . .
H10 H 0.3032 0.1041 0.2085 0.043 Uiso 1 1 calc R U .
C11 C 0.32057(10) 0.0154(4) 0.2572(2) 0.0494(16) Uani 1 1 d . . .
H11A H 0.3152 -0.0292 0.2711 0.074 Uiso 1 1 calc R U .
H11B H 0.3319 0.0505 0.2826 0.074 Uiso 1 1 calc R U .
H11C H 0.3297 -0.0051 0.2392 0.074 Uiso 1 1 calc R U .
C12 C 0.27948(11) 0.0067(4) 0.1850(2) 0.0541(17) Uani 1 1 d . . .
H12A H 0.2748 -0.0386 0.1995 0.081 Uiso 1 1 calc R U .
H12B H 0.2881 -0.0127 0.1661 0.081 Uiso 1 1 calc R U .
H12C H 0.2641 0.0360 0.1645 0.081 Uiso 1 1 calc R U .
C13 C 0.24172(10) 0.2902(3) 0.23234(17) 0.0368(13) Uani 1 1 d . . .
H13 H 0.2368 0.2906 0.1974 0.044 Uiso 1 1 calc R U .
C14 C 0.21750(11) 0.2994(4) 0.2398(2) 0.0587(18) Uani 1 1 d . . .
H14A H 0.2221 0.3071 0.2737 0.088 Uiso 1 1 calc R U .
H14B H 0.2070 0.2514 0.2286 0.088 Uiso 1 1 calc R U .
H14C H 0.2079 0.3457 0.2219 0.088 Uiso 1 1 calc R U .
C15 C 0.25876(11) 0.3619(4) 0.2544(2) 0.0604(19) Uani 1 1 d . . .
H15A H 0.2629 0.3643 0.2884 0.091 Uiso 1 1 calc R U .
H15B H 0.2498 0.4106 0.2388 0.091 Uiso 1 1 calc R U .
H15C H 0.2745 0.3567 0.2503 0.091 Uiso 1 1 calc R U .
C16 C 0.28221(9) 0.3056(3) 0.10225(15) 0.0262(12) Uani 1 1 d . . .
C17 C 0.29152(9) 0.2635(4) 0.07392(16) 0.0342(13) Uani 1 1 d . . .
C18 C 0.30149(10) 0.3099(4) 0.04822(17) 0.0399(14) Uani 1 1 d . . .
H18 H 0.3081 0.2842 0.0286 0.048 Uiso 1 1 calc R U .
C19 C 0.30188(10) 0.3906(4) 0.05088(17) 0.0411(15) Uani 1 1 d . . .
H19 H 0.3086 0.4208 0.0331 0.049 Uiso 1 1 calc R U .
C20 C 0.29253(9) 0.4292(4) 0.07933(16) 0.0363(13) Uani 1 1 d . . .
H20 H 0.2931 0.4856 0.0810 0.044 Uiso 1 1 calc R U .
C21 C 0.28232(9) 0.3877(3) 0.10534(15) 0.0275(12) Uani 1 1 d . . .
C22 C 0.29287(11) 0.1735(4) 0.07311(18) 0.0423(15) Uani 1 1 d . . .
H22 H 0.2824 0.1527 0.0892 0.051 Uiso 1 1 calc R U .
C23 C 0.28127(14) 0.1397(4) 0.0223(2) 0.069(2) Uani 1 1 d . . .
H23A H 0.2638 0.1595 0.0050 0.103 Uiso 1 1 calc R U .
H23B H 0.2811 0.0814 0.0236 0.103 Uiso 1 1 calc R U .
H23C H 0.2915 0.1567 0.0058 0.103 Uiso 1 1 calc R U .
C24 C 0.31950(13) 0.1430(4) 0.1006(2) 0.072(2) Uani 1 1 d . . .
H24A H 0.3254 0.1567 0.1342 0.109 Uiso 1 1 calc R U .
H24B H 0.3308 0.1674 0.0882 0.109 Uiso 1 1 calc R U .
H24C H 0.3197 0.0850 0.0971 0.109 Uiso 1 1 calc R U .
C25 C 0.27112(10) 0.4300(3) 0.13555(17) 0.0351(13) Uani 1 1 d . . .
H25 H 0.2751 0.3967 0.1645 0.042 Uiso 1 1 calc R U .
C26 C 0.24232(10) 0.4348(4) 0.1088(2) 0.0533(17) Uani 1 1 d . . .
H26A H 0.2352 0.4567 0.1298 0.080 Uiso 1 1 calc R U .
H26B H 0.2354 0.3814 0.0984 0.080 Uiso 1 1 calc R U .
H26C H 0.2378 0.4694 0.0810 0.080 Uiso 1 1 calc R U .
C27 C 0.28218(10) 0.5131(3) 0.15233(18) 0.0448(15) Uani 1 1 d . . .
H27A H 0.3008 0.5101 0.1676 0.067 Uiso 1 1 calc R U .
H27B H 0.2761 0.5332 0.1752 0.067 Uiso 1 1 calc R U .
H27C H 0.2767 0.5491 0.1250 0.067 Uiso 1 1 calc R U .
K1 K 0.18726(2) 0.18474(8) 0.47095(4) 0.0355(3) Uani 1 1 d . . .
N3 N 0.19433(8) 0.1156(3) 0.56522(14) 0.0464(13) Uani 1 1 d . . .
N4 N 0.18210(8) 0.2545(3) 0.37739(13) 0.0340(11) Uani 1 1 d . . .
O1 O 0.23547(6) 0.1130(2) 0.53207(11) 0.0404(9) Uani 1 1 d . . .
O2 O 0.22677(6) 0.1635(2) 0.44023(11) 0.0382(9) Uani 1 1 d . . .
O3 O 0.14819(6) 0.1291(2) 0.38513(11) 0.0357(9) Uani 1 1 d . . .
O4 O 0.15880(6) 0.0508(2) 0.47278(12) 0.0433(10) Uani 1 1 d . . .
O5 O 0.18238(7) 0.2827(3) 0.53852(12) 0.0443(10) Uani 1 1 d . . .
O6 O 0.18278(7) 0.3550(2) 0.45686(12) 0.0430(10) Uani 1 1 d . . .
C28 C 0.22137(11) 0.0944(4) 0.59316(18) 0.0540(17) Uani 1 1 d . . .
H28A H 0.2227 0.0575 0.6189 0.065 Uiso 1 1 calc R U .
H28B H 0.2310 0.1432 0.6082 0.065 Uiso 1 1 calc R U .
C29 C 0.23342(11) 0.0560(4) 0.56426(19) 0.0524(17) Uani 1 1 d . . .
H29A H 0.2505 0.0358 0.5856 0.063 Uiso 1 1 calc R U .
H29B H 0.2229 0.0104 0.5463 0.063 Uiso 1 1 calc R U .
C30 C 0.24931(10) 0.0815(4) 0.50754(17) 0.0424(15) Uani 1 1 d . . .
H30A H 0.2404 0.0342 0.4889 0.051 Uiso 1 1 calc R U .
H30B H 0.2665 0.0649 0.5308 0.051 Uiso 1 1 calc R U .
C31 C 0.25158(10) 0.1429(4) 0.47520(17) 0.0421(15) Uani 1 1 d . . .
H31A H 0.2601 0.1908 0.4937 0.051 Uiso 1 1 calc R U .
H31B H 0.2620 0.1221 0.4595 0.051 Uiso 1 1 calc R U .
C32 C 0.22791(10) 0.2182(4) 0.40562(17) 0.0403(14) Uani 1 1 d . . .
H32A H 0.2405 0.1995 0.3943 0.048 Uiso 1 1 calc R U .
H32B H 0.2332 0.2715 0.4201 0.048 Uiso 1 1 calc R U .
C33 C 0.20203(9) 0.2229(4) 0.36474(16) 0.0376(14) Uani 1 1 d . . .
H33A H 0.2031 0.2571 0.3397 0.045 Uiso 1 1 calc R U .
H33B H 0.1970 0.1689 0.3512 0.045 Uiso 1 1 calc R U .
C34 C 0.15669(10) 0.2325(4) 0.34095(17) 0.0410(15) Uani 1 1 d . . .
H34A H 0.1557 0.2451 0.3091 0.049 Uiso 1 1 calc R U .
H34B H 0.1437 0.2648 0.3455 0.049 Uiso 1 1 calc R U .
C35 C 0.15087(10) 0.1462(4) 0.34271(17) 0.0406(15) Uani 1 1 d . . .
H35A H 0.1349 0.1325 0.3148 0.049 Uiso 1 1 calc R U .
H35B H 0.1648 0.1136 0.3416 0.049 Uiso 1 1 calc R U .
C36 C 0.14330(10) 0.0477(4) 0.38880(18) 0.0399(14) Uani 1 1 d . . .
H36A H 0.1586 0.0159 0.3936 0.048 Uiso 1 1 calc R U .
H36B H 0.1291 0.0296 0.3590 0.048 Uiso 1 1 calc R U .
C37 C 0.13661(10) 0.0352(4) 0.42969(17) 0.0425(15) Uani 1 1 d . . .
H37A H 0.1226 0.0716 0.4270 0.051 Uiso 1 1 calc R U .
H37B H 0.1308 -0.0203 0.4297 0.051 Uiso 1 1 calc R U .
C38 C 0.15341(10) 0.0511(4) 0.51371(19) 0.0497(16) Uani 1 1 d . . .
H38A H 0.1422 0.0058 0.5121 0.060 Uiso 1 1 calc R U .
H38B H 0.1446 0.1011 0.5148 0.060 Uiso 1 1 calc R U .
C39 C 0.17830(12) 0.0441(4) 0.5575(2) 0.0587(19) Uani 1 1 d . . .
H39A H 0.1748 0.0357 0.5856 0.070 Uiso 1 1 calc R U .
H39B H 0.1877 -0.0029 0.5543 0.070 Uiso 1 1 calc R U .
C40 C 0.18665(11) 0.1754(4) 0.59110(18) 0.0507(17) Uani 1 1 d . . .
H40A H 0.1679 0.1736 0.5793 0.061 Uiso 1 1 calc R U .
H40B H 0.1942 0.1608 0.6252 0.061 Uiso 1 1 calc R U .
C41 C 0.19417(11) 0.2575(4) 0.58670(19) 0.0564(19) Uani 1 1 d . . .
H41A H 0.1891 0.2934 0.6064 0.068 Uiso 1 1 calc R U .
H41B H 0.2129 0.2603 0.5985 0.068 Uiso 1 1 calc R U .
C42 C 0.18323(12) 0.3658(4) 0.5335(2) 0.0521(17) Uani 1 1 d . . .
H42A H 0.2012 0.3838 0.5460 0.063 Uiso 1 1 calc R U .
H42B H 0.1751 0.3927 0.5518 0.063 Uiso 1 1 calc R U .
C43 C 0.16943(12) 0.3867(4) 0.4819(2) 0.0521(17) Uani 1 1 d . . .
H43A H 0.1519 0.3647 0.4688 0.063 Uiso 1 1 calc R U .
H43B H 0.1682 0.4453 0.4782 0.063 Uiso 1 1 calc R U .
C44 C 0.17063(12) 0.3791(4) 0.4084(2) 0.0492(16) Uani 1 1 d . . .
H44A H 0.1709 0.4378 0.4063 0.059 Uiso 1 1 calc R U .
H44B H 0.1526 0.3614 0.3942 0.059 Uiso 1 1 calc R U .
C45 C 0.18435(12) 0.3428(4) 0.3815(2) 0.0476(15) Uani 1 1 d . . .
H45A H 0.1774 0.3661 0.3492 0.057 Uiso 1 1 calc R U .
H45B H 0.2026 0.3573 0.3977 0.057 Uiso 1 1 calc R U .
K2 K 0.10515(2) 0.32697(7) 0.05425(4) 0.0372(3) Uani 1 1 d . . .
N5 N 0.05290(10) 0.2755(3) 0.04035(18) 0.0552(14) Uani 1 1 d . . .
N6 N 0.15838(9) 0.3779(3) 0.06967(17) 0.0470(13) Uani 1 1 d . . .
O7 O 0.07807(8) 0.4211(3) 0.09233(13) 0.0534(11) Uani 1 1 d . . .
O8 O 0.12994(8) 0.4542(3) 0.11824(14) 0.0583(12) Uani 1 1 d . . .
O9 O 0.14634(7) 0.2165(2) 0.08928(12) 0.0454(10) Uani 1 1 d . . .
O10 O 0.09849(9) 0.1790(2) 0.08959(13) 0.0547(11) Uani 1 1 d . . .
O11 O 0.06743(6) 0.2991(2) -0.03815(11) 0.0393(9) Uani 1 1 d . . .
O12 O 0.11458(7) 0.3713(2) -0.02405(12) 0.0414(10) Uani 1 1 d . . .
C46 C 0.04064(13) 0.3422(4) 0.0525(2) 0.0618(19) Uani 1 1 d . . .
H46A H 0.0253 0.3223 0.0552 0.074 Uiso 1 1 calc R U .
H46B H 0.0350 0.3812 0.0261 0.074 Uiso 1 1 calc R U .
C47 C 0.05731(14) 0.3846(4) 0.0980(2) 0.069(2) Uani 1 1 d . . .
H47A H 0.0473 0.4256 0.1054 0.083 Uiso 1 1 calc R U .
H47B H 0.0639 0.3461 0.1246 0.083 Uiso 1 1 calc R U .
C48 C 0.09394(14) 0.4655(5) 0.1337(3) 0.088(3) Uani 1 1 d . . .
H48A H 0.1026 0.4287 0.1608 0.105 Uiso 1 1 calc R U .
H48B H 0.0834 0.5027 0.1423 0.105 Uiso 1 1 calc R U .
C49 C 0.11286(14) 0.5099(4) 0.1244(3) 0.081(3) Uani 1 1 d . . .
H49A H 0.1044 0.5425 0.0953 0.097 Uiso 1 1 calc R U .
H49B H 0.1224 0.5460 0.1513 0.097 Uiso 1 1 calc R U .
C50 C 0.14828(13) 0.4949(4) 0.1080(2) 0.0592(19) Uani 1 1 d . . .
H50A H 0.1564 0.5372 0.1319 0.071 Uiso 1 1 calc R U .
H50B H 0.1400 0.5202 0.0763 0.071 Uiso 1 1 calc R U .
C51 C 0.16808(12) 0.4365(4) 0.1089(2) 0.0584(18) Uani 1 1 d . . .
H51A H 0.1824 0.4662 0.1071 0.070 Uiso 1 1 calc R U .
H51B H 0.1748 0.4076 0.1395 0.070 Uiso 1 1 calc R U .
C52 C 0.17508(11) 0.3072(4) 0.0815(2) 0.0625(19) Uani 1 1 d . . .
H52A H 0.1726 0.2800 0.0516 0.075 Uiso 1 1 calc R U .
H52B H 0.1930 0.3250 0.0972 0.075 Uiso 1 1 calc R U .
C53 C 0.17057(12) 0.2494(4) 0.1127(2) 0.063(2) Uani 1 1 d . . .
H53A H 0.1835 0.2067 0.1218 0.076 Uiso 1 1 calc R U .
H53B H 0.1721 0.2763 0.1421 0.076 Uiso 1 1 calc R U .
C54 C 0.14263(13) 0.1522(4) 0.1171(2) 0.0607(19) Uani 1 1 d . . .
H54A H 0.1553 0.1096 0.1221 0.073 Uiso 1 1 calc R U .
H54B H 0.1450 0.1725 0.1486 0.073 Uiso 1 1 calc R U .
C55 C 0.11708(13) 0.1205(4) 0.0919(2) 0.0575(18) Uani 1 1 d . . .
H55A H 0.1142 0.1050 0.0593 0.069 Uiso 1 1 calc R U .
H55B H 0.1152 0.0724 0.1085 0.069 Uiso 1 1 calc R U .
C56 C 0.07357(14) 0.1446(4) 0.0716(2) 0.067(2) Uani 1 1 d . . .
H56A H 0.0735 0.0992 0.0919 0.080 Uiso 1 1 calc R U .
H56B H 0.0687 0.1244 0.0389 0.080 Uiso 1 1 calc R U .
C57 C 0.05463(14) 0.2072(4) 0.0711(2) 0.065(2) Uani 1 1 d . . .
H57A H 0.0376 0.1823 0.0601 0.078 Uiso 1 1 calc R U .
H57B H 0.0597 0.2265 0.1039 0.078 Uiso 1 1 calc R U .
C58 C 0.03788(12) 0.2521(4) -0.0105(2) 0.065(2) Uani 1 1 d . . .
H58A H 0.0425 0.1971 -0.0151 0.078 Uiso 1 1 calc R U .
H58B H 0.0195 0.2524 -0.0178 0.078 Uiso 1 1 calc R U .
C59 C 0.04211(11) 0.3053(4) -0.0442(2) 0.0531(17) Uani 1 1 d . . .
H59A H 0.0304 0.2906 -0.0772 0.064 Uiso 1 1 calc R U .
H59B H 0.0384 0.3610 -0.0387 0.064 Uiso 1 1 calc R U .
C60 C 0.07138(12) 0.3423(4) -0.07400(17) 0.0491(17) Uani 1 1 d . . .
H60A H 0.0679 0.3995 -0.0720 0.059 Uiso 1 1 calc R U .
H60B H 0.0595 0.3227 -0.1058 0.059 Uiso 1 1 calc R U .
C61 C 0.09797(12) 0.3318(4) -0.06735(19) 0.0512(17) Uani 1 1 d . . .
H61A H 0.1022 0.2744 -0.0654 0.061 Uiso 1 1 calc R U .
H61B H 0.1002 0.3549 -0.0946 0.061 Uiso 1 1 calc R U .
C62 C 0.14002(12) 0.3727(4) -0.0193(2) 0.0582(18) Uani 1 1 d . . .
H62A H 0.1407 0.4000 -0.0469 0.070 Uiso 1 1 calc R U .
H62B H 0.1464 0.3176 -0.0180 0.070 Uiso 1 1 calc R U .
C63 C 0.15644(11) 0.4167(4) 0.0262(2) 0.0549(17) Uani 1 1 d . . .
H63A H 0.1738 0.4227 0.0280 0.066 Uiso 1 1 calc R U .
H63B H 0.1494 0.4708 0.0247 0.066 Uiso 1 1 calc R U .
K3 K 0.03627(2) 0.09872(7) 0.36578(4) 0.0354(3) Uani 1 1 d . . .
N7 N 0.04836(8) -0.0745(3) 0.35965(13) 0.0364(11) Uani 1 1 d . . .
N8 N 0.02402(8) 0.2722(3) 0.37259(13) 0.0351(11) Uani 1 1 d . . .
O13 O -0.00290(7) -0.0170(2) 0.34326(11) 0.0424(10) Uani 1 1 d . . .
O14 O -0.01576(6) 0.1473(2) 0.33560(12) 0.0390(9) Uani 1 1 d . . .
O15 O 0.05626(6) 0.1763(2) 0.45402(11) 0.0400(9) Uani 1 1 d . . .
O16 O 0.07346(7) 0.0201(2) 0.44629(11) 0.0439(10) Uani 1 1 d . . .
O17 O 0.05978(7) 0.0537(2) 0.30618(11) 0.0372(9) Uani 1 1 d . . .
O18 O 0.05452(7) 0.2157(2) 0.32296(11) 0.0368(9) Uani 1 1 d . . .
C64 C 0.02625(11) -0.1234(4) 0.35372(19) 0.0469(15) Uani 1 1 d . . .
H64A H 0.0267 -0.1329 0.3854 0.056 Uiso 1 1 calc R U .
H64B H 0.0278 -0.1757 0.3405 0.056 Uiso 1 1 calc R U .
C65 C 0.00107(11) -0.0877(4) 0.32216(18) 0.0443(15) Uani 1 1 d . . .
H65A H 0.0007 -0.0751 0.2908 0.053 Uiso 1 1 calc R U .
H65B H -0.0127 -0.1263 0.3173 0.053 Uiso 1 1 calc R U .
C66 C -0.02855(10) 0.0118(4) 0.3178(2) 0.0468(16) Uani 1 1 d . . .
H66A H -0.0408 -0.0285 0.3188 0.056 Uiso 1 1 calc R U .
H66B H -0.0322 0.0213 0.2841 0.056 Uiso 1 1 calc R U .
C67 C -0.03147(11) 0.0874(4) 0.3401(2) 0.0527(17) Uani 1 1 d . . .
H67A H -0.0495 0.1049 0.3246 0.063 Uiso 1 1 calc R U .
H67B H -0.0269 0.0780 0.3742 0.063 Uiso 1 1 calc R U .
C68 C -0.01940(10) 0.2199(4) 0.35359(19) 0.0451(16) Uani 1 1 d . . .
H68A H -0.0147 0.2147 0.3880 0.054 Uiso 1 1 calc R U .
H68B H -0.0376 0.2354 0.3375 0.054 Uiso 1 1 calc R U .
C69 C -0.00315(10) 0.2831(4) 0.34559(17) 0.0400(14) Uani 1 1 d . . .
H69A H -0.0071 0.2842 0.3114 0.048 Uiso 1 1 calc R U .
H69B H -0.0079 0.3355 0.3538 0.048 Uiso 1 1 calc R U .
C70 C 0.03158(11) 0.2934(4) 0.42240(17) 0.0466(16) Uani 1 1 d . . .
H70A H 0.0187 0.2727 0.4324 0.056 Uiso 1 1 calc R U .
H70B H 0.0318 0.3521 0.4253 0.056 Uiso 1 1 calc R U .
C71 C 0.05740(10) 0.2611(4) 0.45544(18) 0.0440(15) Uani 1 1 d . . .
H71A H 0.0705 0.2800 0.4453 0.053 Uiso 1 1 calc R U .
H71B H 0.0621 0.2801 0.4882 0.053 Uiso 1 1 calc R U .
C72 C 0.07912(11) 0.1413(4) 0.48876(17) 0.0474(16) Uani 1 1 d . . .
H72A H 0.0831 0.1645 0.5204 0.057 Uiso 1 1 calc R U .
H72B H 0.0935 0.1533 0.4807 0.057 Uiso 1 1 calc R U .
C73 C 0.07625(12) 0.0541(4) 0.49060(17) 0.0508(17) Uani 1 1 d . . .
H73A H 0.0914 0.0314 0.5171 0.061 Uiso 1 1 calc R U .
H73B H 0.0611 0.0417 0.4962 0.061 Uiso 1 1 calc R U .
C74 C 0.07094(12) -0.0644(4) 0.44735(18) 0.0525(17) Uani 1 1 d . . .
H74A H 0.0550 -0.0781 0.4500 0.063 Uiso 1 1 calc R U .
H74B H 0.0854 -0.0868 0.4753 0.063 Uiso 1 1 calc R U .
C75 C 0.07044(11) -0.0993(4) 0.40236(17) 0.0471(16) Uani 1 1 d . . .
H75A H 0.0861 -0.0831 0.3995 0.057 Uiso 1 1 calc R U .
H75B H 0.0705 -0.1581 0.4046 0.057 Uiso 1 1 calc R U .
C76 C 0.05367(11) -0.0842(4) 0.31761(18) 0.0422(15) Uani 1 1 d . . .
H76A H 0.0374 -0.0817 0.2886 0.051 Uiso 1 1 calc R U .
H76B H 0.0611 -0.1376 0.3187 0.051 Uiso 1 1 calc R U .
C77 C 0.07151(10) -0.0224(4) 0.31388(19) 0.0445(15) Uani 1 1 d . . .
H77A H 0.0875 -0.0217 0.3435 0.053 Uiso 1 1 calc R U .
H77B H 0.0758 -0.0358 0.2872 0.053 Uiso 1 1 calc R U .
C78 C 0.07566(10) 0.1129(4) 0.30087(19) 0.0426(15) Uani 1 1 d . . .
H78A H 0.0815 0.0960 0.2767 0.051 Uiso 1 1 calc R U .
H78B H 0.0908 0.1208 0.3314 0.051 Uiso 1 1 calc R U .
C79 C 0.06104(11) 0.1888(3) 0.28584(18) 0.0426(15) Uani 1 1 d . . .
H79A H 0.0715 0.2296 0.2794 0.051 Uiso 1 1 calc R U .
H79B H 0.0454 0.1802 0.2563 0.051 Uiso 1 1 calc R U .
C80 C 0.03982(10) 0.2864(3) 0.30987(18) 0.0386(14) Uani 1 1 d . . .
H80A H 0.0225 0.2741 0.2852 0.046 Uiso 1 1 calc R U .
H80B H 0.0478 0.3249 0.2963 0.046 Uiso 1 1 calc R U .
C81 C 0.03796(10) 0.3226(3) 0.35255(18) 0.0396(14) Uani 1 1 d . . .
H81A H 0.0554 0.3323 0.3775 0.047 Uiso 1 1 calc R U .
H81B H 0.0293 0.3747 0.3434 0.047 Uiso 1 1 calc R U .
N9 N 0.0000 0.1006(5) 0.2500 0.090(3) Uani 1 2 d S T P
H9D H 0.0044 0.1428 0.2367 0.135 Uiso 0.5 1 d R U P
H9E H -0.0166 0.1049 0.2446 0.135 Uiso 0.5 1 d R U P
H9F H 0.0023 0.0546 0.2369 0.135 Uiso 0.5 1 d R U P
N10 N -0.00328(16) 0.0368(5) 0.5493(2) 0.143(3) Uani 1 1 d . . .
H10A H -0.0007 0.0338 0.5802 0.215 Uiso 1 1 d R U .
H10B H -0.0162 0.0715 0.5334 0.215 Uiso 1 1 d R U .
H10C H 0.0112 0.0543 0.5479 0.215 Uiso 1 1 d R U .
N11 N 0.02142(12) 0.1771(4) 0.5101(2) 0.102(2) Uani 1 1 d . U .
H11D H 0.0227 0.2121 0.4890 0.153 Uiso 1 1 d R U .
H11E H 0.0366 0.1744 0.5364 0.153 Uiso 1 1 d R U .
H11F H 0.0091 0.1939 0.5187 0.153 Uiso 1 1 d R U .
N12 N 0.03223(16) 0.3690(5) 0.5468(3) 0.144(3) Uani 1 1 d . . .
H12D H 0.0434 0.3283 0.5512 0.216 Uiso 1 1 d R U .
H12E H 0.0341 0.3879 0.5755 0.216 Uiso 1 1 d R U .
H12F H 0.0354 0.4088 0.5302 0.216 Uiso 1 1 d R U .
N13 N 0.06316(19) 0.4758(5) 0.4941(3) 0.161(4) Uani 1 1 d . U .
H13A H 0.0464 0.4784 0.4736 0.241 Uiso 1 1 d R U .
H13B H 0.0681 0.5230 0.5098 0.241 Uiso 1 1 d R U .
H13C H 0.0656 0.4359 0.5154 0.241 Uiso 1 1 d R U .
N14 N 0.09895(15) 0.4448(5) 0.4379(3) 0.152(3) Uani 1 1 d . U .
H14D H 0.0951 0.4397 0.4064 0.228 Uiso 1 1 d R U .
H14E H 0.1015 0.4971 0.4462 0.228 Uiso 1 1 d R U .
H14F H 0.0859 0.4256 0.4436 0.228 Uiso 1 1 d R U .
N15 N 0.12410(10) 0.3203(4) 0.53292(19) 0.085(2) Uani 1 1 d . . .
H15D H 0.1292 0.2794 0.5198 0.127 Uiso 1 1 d R U .
H15E H 0.1124 0.3022 0.5429 0.127 Uiso 1 1 d R U .
H15F H 0.1378 0.3404 0.5581 0.127 Uiso 1 1 d R U .
N16 N 0.11308(11) 0.2544(3) 0.4116(2) 0.0796(19) Uani 1 1 d . . .
H16A H 0.1052 0.2622 0.4310 0.119 Uiso 1 1 d R U .
H16B H 0.1080 0.2071 0.3962 0.119 Uiso 1 1 d R U .
H16C H 0.1089 0.2947 0.3900 0.119 Uiso 1 1 d R U .
N17 N 0.10273(14) 0.3893(5) 0.3344(2) 0.124(3) Uani 1 1 d . U .
H17A H 0.0982 0.4416 0.3295 0.186 Uiso 1 1 d R U .
H17B H 0.0892 0.3585 0.3159 0.186 Uiso 1 1 d R U .
H17C H 0.1159 0.3803 0.3266 0.186 Uiso 1 1 d R U .
N18 N 0.06233(16) 0.3922(5) 0.2259(2) 0.151(4) Uani 1 1 d . . .
H18A H 0.0515 0.3500 0.2178 0.226 Uiso 1 1 d R U .
H18B H 0.0785 0.3745 0.2343 0.226 Uiso 1 1 d R U .
H18C H 0.0578 0.4258 0.2007 0.226 Uiso 1 1 d R U .
N19 N 0.09674(11) 0.2251(4) 0.2061(3) 0.115(3) Uani 1 1 d . . .
H19A H 0.0990 0.1733 0.2156 0.173 Uiso 1 1 d R U .
H19B H 0.1093 0.2400 0.1976 0.173 Uiso 1 1 d R U .
H19C H 0.0813 0.2307 0.1808 0.173 Uiso 1 1 d R U .
N20 N 0.14677(13) 0.3275(4) 0.2119(3) 0.113(3) Uani 1 1 d . U .
H20A H 0.1396 0.3714 0.2184 0.169 Uiso 1 1 d R U .
H20B H 0.1465 0.2866 0.2309 0.169 Uiso 1 1 d R U .
H20C H 0.1377 0.3136 0.1809 0.169 Uiso 1 1 d R U .
N21 N 0.17235(10) 0.1468(3) 0.24369(16) 0.0595(15) Uani 1 1 d . . .
H21A H 0.1706 0.1978 0.2330 0.089 Uiso 1 1 d R U .
H21B H 0.1599 0.1160 0.2219 0.089 Uiso 1 1 d R U .
H21C H 0.1879 0.1278 0.2481 0.089 Uiso 1 1 d R U .
N22 N 0.21343(9) 0.0612(3) 0.18637(15) 0.0536(14) Uani 1 1 d . . .
H22A H 0.2074 0.0930 0.1602 0.080 Uiso 1 1 d R U .
H22B H 0.2189 0.0920 0.2130 0.080 Uiso 1 1 d R U .
H22C H 0.2008 0.0283 0.1856 0.080 Uiso 1 1 d R U .
N23 N 0.12409(15) 0.4566(5) 0.2700(3) 0.129(3) Uani 1 1 d . . .
H23D H 0.1278 0.4636 0.3013 0.194 Uiso 1 1 d R U .
H23E H 0.1251 0.5042 0.2569 0.194 Uiso 1 1 d R U .
H23F H 0.1354 0.4220 0.2673 0.194 Uiso 1 1 d R U .
N24 N 0.11255(18) 0.5996(6) 0.3385(3) 0.174(4) Uani 1 1 d . U .
H24D H 0.1114 0.5747 0.3117 0.261 Uiso 1 1 d R U .
H24E H 0.0996 0.6352 0.3309 0.261 Uiso 1 1 d R U .
H24F H 0.1115 0.5629 0.3592 0.261 Uiso 1 1 d R U .
N25 N 0.0560(2) 0.5164(6) 0.3254(3) 0.196(5) Uani 1 1 d . U .
H25A H 0.0456 0.5436 0.3355 0.294 Uiso 1 1 d R U .
H25B H 0.0545 0.4633 0.3293 0.294 Uiso 1 1 d R U .
H25C H 0.0513 0.5271 0.2941 0.294 Uiso 1 1 d R U .
N26 N 0.0504(2) 0.7015(8) 0.2788(4) 0.257(7) Uiso 1 1 d . . .
H26D H 0.0361 0.6843 0.2812 0.385 Uiso 1 1 d R U .
H26E H 0.0643 0.6773 0.3015 0.385 Uiso 1 1 d R U .
H26F H 0.0492 0.6891 0.2495 0.385 Uiso 1 1 d R U .
N27 N 0.06426(13) 0.5802(4) 0.2014(2) 0.109(3) Uani 1 1 d . . .
H27D H 0.0781 0.5538 0.2227 0.163 Uiso 1 1 d R U .
H27E H 0.0653 0.5836 0.1731 0.163 Uiso 1 1 d R U .
H27F H 0.0499 0.5534 0.1974 0.163 Uiso 1 1 d R U .
N28 N 0.02145(10) 0.7484(4) 0.1289(2) 0.089(2) Uani 1 1 d . . .
H28C H 0.0238 0.6990 0.1193 0.134 Uiso 1 1 d R U .
H28D H 0.0330 0.7566 0.1594 0.134 Uiso 1 1 d R U .
H28E H 0.0236 0.7857 0.1096 0.134 Uiso 1 1 d R U .
N29 N -0.0022(2) 0.6621(7) 0.1837(4) 0.228(5) Uiso 1 1 d . . .
H29C H 0.0112 0.6771 0.2110 0.342 Uiso 1 1 d R U .
H29D H -0.0132 0.6326 0.1909 0.342 Uiso 1 1 d R U .
H29E H -0.0104 0.7062 0.1672 0.342 Uiso 1 1 d R U .
N30 N 0.12557(12) 0.8099(4) 0.38336(19) 0.086(2) Uani 1 1 d . . .
H30C H 0.1252 0.8423 0.3596 0.129 Uiso 1 1 d R U .
H30D H 0.1316 0.7612 0.3805 0.129 Uiso 1 1 d R U .
H30E H 0.1359 0.8315 0.4120 0.129 Uiso 1 1 d R U .
N31 N 0.15222(16) 0.8420(4) 0.4958(2) 0.116(3) Uani 1 1 d . . .
H31C H 0.1588 0.8852 0.4874 0.175 Uiso 1 1 d R U .
H31D H 0.1349 0.8444 0.4813 0.175 Uiso 1 1 d R U .
H31E H 0.1575 0.7968 0.4867 0.175 Uiso 1 1 d R U .
N32 N 0.0030(3) 0.5164(9) 0.4141(5) 0.325(9) Uiso 1 1 d . . .
H32C H -0.0025 0.5623 0.4224 0.487 Uiso 1 1 d R U .
H32D H -0.0075 0.4757 0.4134 0.487 Uiso 1 1 d R U .
H32E H 0.0027 0.5223 0.3848 0.487 Uiso 1 1 d R U .
N33 N 0.0137(3) 0.4569(10) 0.2375(5) 0.136(6) Uiso 0.5 1 d . . P
H33C H 0.0048 0.4936 0.2150 0.204 Uiso 0.5 1 d R U P
H33D H 0.0026 0.4249 0.2431 0.204 Uiso 0.5 1 d R U P
H33E H 0.0234 0.4270 0.2271 0.204 Uiso 0.5 1 d R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Sn5 Sn1 Sn2 67.482(13) . .
Sn5 Sn1 Sn3 100.129(14) . .
Sn2 Sn1 Sn3 64.525(13) . .
Sn5 Sn1 Sn4 64.933(13) . .
Sn2 Sn1 Sn4 99.498(14) . .
Sn3 Sn1 Sn4 65.060(13) . .
Sn6 Sn2 Sn1 109.403(14) . .
Sn6 Sn2 Sn7 64.051(12) . .
Sn1 Sn2 Sn7 111.359(15) . .
Sn6 Sn2 Sn3 102.449(13) . .
Sn1 Sn2 Sn3 57.954(12) . .
Sn7 Sn2 Sn3 58.113(12) . .
Sn6 Sn2 Sn5 57.105(11) . .
Sn1 Sn2 Sn5 56.020(11) . .
Sn7 Sn2 Sn5 101.874(12) . .
Sn3 Sn2 Sn5 89.456(13) . .
Sn1 Sn3 Sn7 110.519(16) . .
Sn1 Sn3 Sn8 110.377(15) . .
Sn7 Sn3 Sn8 62.886(12) . .
Sn1 Sn3 Sn2 57.521(12) . .
Sn7 Sn3 Sn2 57.629(12) . .
Sn8 Sn3 Sn2 101.846(14) . .
Sn1 Sn3 Sn4 57.518(12) . .
Sn7 Sn3 Sn4 101.953(13) . .
Sn8 Sn3 Sn4 57.518(11) . .
Sn2 Sn3 Sn4 90.730(14) . .
Sn1 Sn4 Sn8 110.441(15) . .
Sn1 Sn4 Sn9 109.653(15) . .
Sn8 Sn4 Sn9 63.838(12) . .
Sn1 Sn4 Sn5 57.020(12) . .
Sn8 Sn4 Sn5 102.409(14) . .
Sn9 Sn4 Sn5 57.150(12) . .
Sn1 Sn4 Sn3 57.422(12) . .
Sn8 Sn4 Sn3 57.683(12) . .
Sn9 Sn4 Sn3 102.263(13) . .
Sn5 Sn4 Sn3 90.688(13) . .
Sn1 Sn5 Sn9 111.470(17) . .
Sn1 Sn5 Sn6 108.639(15) . .
Sn9 Sn5 Sn6 63.701(12) . .
Sn1 Sn5 Sn4 58.047(12) . .
Sn9 Sn5 Sn4 58.105(12) . .
Sn6 Sn5 Sn4 101.512(15) . .
Sn1 Sn5 Sn2 56.498(11) . .
Sn9 Sn5 Sn2 100.985(14) . .
Sn6 Sn5 Sn2 55.809(11) . .
Sn4 Sn5 Sn2 89.118(13) . .
Au Sn6 Sn2 110.770(15) . .
Au Sn6 Sn5 109.801(14) . .
Sn2 Sn6 Sn5 67.086(12) . .
Au Sn6 Sn9 56.113(10) . .
Sn2 Sn6 Sn9 104.602(14) . .
Sn5 Sn6 Sn9 57.578(11) . .
Au Sn6 Sn7 56.662(10) . .
Sn2 Sn6 Sn7 58.369(11) . .
Sn5 Sn6 Sn7 104.855(14) . .
Sn9 Sn6 Sn7 90.459(13) . .
Au Sn6 Sn8 38.753(8) . .
Sn2 Sn6 Sn8 78.188(11) . .
Sn5 Sn6 Sn8 78.280(11) . .
Sn9 Sn6 Sn8 45.582(10) . .
Sn7 Sn6 Sn8 44.883(9) . .
Au Sn7 Sn2 109.588(14) . .
Au Sn7 Sn3 110.220(13) . .
Sn2 Sn7 Sn3 64.257(13) . .
Au Sn7 Sn8 56.534(10) . .
Sn2 Sn7 Sn8 103.489(14) . .
Sn3 Sn7 Sn8 58.606(11) . .
Au Sn7 Sn6 56.170(10) . .
Sn2 Sn7 Sn6 57.580(11) . .
Sn3 Sn7 Sn6 102.241(14) . .
Sn8 Sn7 Sn6 89.869(12) . .
Au Sn7 Sn9 37.929(7) . .
Sn2 Sn7 Sn9 78.017(11) . .
Sn3 Sn7 Sn9 77.969(11) . .
Sn8 Sn7 Sn9 45.114(10) . .
Sn6 Sn7 Sn9 44.760(9) . .
Au Sn8 Sn4 109.680(15) . .
Au Sn8 Sn3 110.421(14) . .
Sn4 Sn8 Sn3 64.799(12) . .
Au Sn8 Sn7 56.854(10) . .
Sn4 Sn8 Sn7 103.999(14) . .
Sn3 Sn8 Sn7 58.508(11) . .
Au Sn8 Sn9 55.829(10) . .
Sn4 Sn8 Sn9 58.083(12) . .
Sn3 Sn8 Sn9 103.217(14) . .
Sn7 Sn8 Sn9 90.464(13) . .
Au Sn8 Sn6 38.660(8) . .
Sn4 Sn8 Sn6 77.775(12) . .
Sn3 Sn8 Sn6 77.496(11) . .
Sn7 Sn8 Sn6 45.248(9) . .
Sn9 Sn8 Sn6 45.221(9) . .
Au Sn9 Sn5 111.129(13) . .
Au Sn9 Sn4 110.098(14) . .
Sn5 Sn9 Sn4 64.745(13) . .
Au Sn9 Sn6 56.401(10) . .
Sn5 Sn9 Sn6 58.720(11) . .
Sn4 Sn9 Sn6 102.643(13) . .
Au Sn9 Sn8 56.287(10) . .
Sn5 Sn9 Sn8 103.690(13) . .
Sn4 Sn9 Sn8 58.079(12) . .
Sn6 Sn9 Sn8 89.197(13) . .
Au Sn9 Sn7 38.336(7) . .
Sn5 Sn9 Sn7 79.120(11) . .
Sn4 Sn9 Sn7 77.801(11) . .
Sn6 Sn9 Sn7 44.781(9) . .
Sn8 Sn9 Sn7 44.422(9) . .
C1 Au Sn9 127.98(13) . .
C1 Au Sn6 127.88(13) . .
Sn9 Au Sn6 67.486(11) . .
C1 Au Sn8 129.53(13) . .
Sn9 Au Sn8 67.884(12) . .
Sn6 Au Sn8 102.587(12) . .
C1 Au Sn7 128.28(13) . .
Sn9 Au Sn7 103.735(11) . .
Sn6 Au Sn7 67.168(11) . .
Sn8 Au Sn7 66.611(11) . .
C1 N1 C3 112.2(4) . .
C1 N1 C4 126.3(4) . .
C3 N1 C4 121.5(4) . .
N1 C1 N2 103.3(4) . .
N1 C1 Au 127.6(3) . .
N2 C1 Au 129.1(3) . .
C1 N2 C2 111.7(4) . .
C1 N2 C16 125.0(4) . .
C2 N2 C16 123.2(4) . .
C3 C2 N2 107.2(4) . .
C3 C2 H2 126.4 . .
N2 C2 H2 126.4 . .
C2 C3 N1 105.5(4) . .
C2 C3 H3 127.2 . .
N1 C3 H3 127.2 . .
C5 C4 C9 123.4(4) . .
C5 C4 N1 118.7(4) . .
C9 C4 N1 117.8(4) . .
C6 C5 C4 116.7(5) . .
C6 C5 C10 122.4(5) . .
C4 C5 C10 120.8(4) . .
C7 C6 C5 121.5(5) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C8 C7 C6 120.0(5) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C9 122.5(5) . .
C7 C8 H8 118.7 . .
C9 C8 H8 118.7 . .
C8 C9 C4 115.8(5) . .
C8 C9 C13 122.4(5) . .
C4 C9 C13 121.8(4) . .
C5 C10 C11 113.7(4) . .
C5 C10 C12 110.7(4) . .
C11 C10 C12 109.4(5) . .
C5 C10 H10 107.6 . .
C11 C10 H10 107.6 . .
C12 C10 H10 107.6 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 C13 C15 110.4(4) . .
C9 C13 C14 113.4(5) . .
C15 C13 C14 108.2(5) . .
C9 C13 H13 108.2 . .
C15 C13 H13 108.2 . .
C14 C13 H13 108.2 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 123.6(5) . .
C21 C16 N2 119.3(4) . .
C17 C16 N2 117.1(5) . .
C18 C17 C16 116.2(5) . .
C18 C17 C22 120.4(5) . .
C16 C17 C22 123.3(5) . .
C19 C18 C17 121.2(5) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C20 120.4(5) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 121.7(5) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C16 117.0(5) . .
C20 C21 C25 122.0(5) . .
C16 C21 C25 121.1(4) . .
C24 C22 C17 112.3(5) . .
C24 C22 C23 110.5(5) . .
C17 C22 C23 112.5(5) . .
C24 C22 H22 107.1 . .
C17 C22 H22 107.1 . .
C23 C22 H22 107.1 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C21 110.3(4) . .
C26 C25 C27 109.9(5) . .
C21 C25 C27 114.0(4) . .
C26 C25 H25 107.4 . .
C21 C25 H25 107.4 . .
C27 C25 H25 107.4 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O5 K1 O4 101.99(12) . .
O5 K1 O3 127.68(11) . .
O4 K1 O3 60.81(10) . .
O5 K1 O2 133.06(11) . .
O4 K1 O2 118.06(12) . .
O3 K1 O2 94.43(10) . .
O5 K1 O6 59.79(11) . .
O4 K1 O6 141.37(11) . .
O3 K1 O6 101.54(11) . .
O2 K1 O6 96.07(11) . .
O5 K1 O1 97.60(11) . .
O4 K1 O1 93.75(11) . .
O3 K1 O1 130.17(11) . .
O2 K1 O1 58.57(10) . .
O6 K1 O1 120.79(11) . .
O5 K1 N3 60.48(13) . .
O4 K1 N3 60.52(12) . .
O3 K1 N3 120.88(13) . .
O2 K1 N3 118.83(12) . .
O6 K1 N3 119.67(13) . .
O1 K1 N3 60.56(11) . .
O5 K1 N4 119.84(13) . .
O4 K1 N4 120.81(11) . .
O3 K1 N4 60.66(11) . .
O2 K1 N4 59.41(11) . .
O6 K1 N4 60.39(11) . .
O1 K1 N4 117.60(11) . .
N3 K1 N4 178.05(12) . .
C40 N3 C39 109.1(5) . .
C40 N3 C28 109.7(4) . .
C39 N3 C28 109.7(5) . .
C40 N3 K1 108.8(3) . .
C39 N3 K1 109.9(3) . .
C28 N3 K1 109.5(3) . .
C33 N4 C34 110.3(4) . .
C33 N4 C45 109.4(4) . .
C34 N4 C45 109.8(4) . .
C33 N4 K1 110.6(3) . .
C34 N4 K1 107.3(3) . .
C45 N4 K1 109.5(3) . .
C30 O1 C29 111.3(4) . .
C30 O1 K1 114.3(3) . .
C29 O1 K1 113.2(3) . .
C31 O2 C32 111.8(4) . .
C31 O2 K1 117.8(3) . .
C32 O2 K1 118.1(3) . .
C36 O3 C35 112.1(4) . .
C36 O3 K1 110.6(3) . .
C35 O3 K1 116.7(3) . .
C37 O4 C38 112.4(4) . .
C37 O4 K1 115.5(3) . .
C38 O4 K1 111.7(3) . .
C42 O5 C41 112.9(4) . .
C42 O5 K1 118.9(3) . .
C41 O5 K1 117.6(3) . .
C43 O6 C44 109.6(4) . .
C43 O6 K1 108.9(3) . .
C44 O6 K1 114.5(3) . .
N3 C28 C29 113.7(4) . .
N3 C28 H28A 108.8 . .
C29 C28 H28A 108.8 . .
N3 C28 H28B 108.8 . .
C29 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
O1 C29 C28 109.5(5) . .
O1 C29 H29A 109.8 . .
C28 C29 H29A 109.8 . .
O1 C29 H29B 109.8 . .
C28 C29 H29B 109.8 . .
H29A C29 H29B 108.2 . .
O1 C30 C31 109.8(5) . .
O1 C30 H30A 109.7 . .
C31 C30 H30A 109.7 . .
O1 C30 H30B 109.7 . .
C31 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
O2 C31 C30 109.4(4) . .
O2 C31 H31A 109.8 . .
C30 C31 H31A 109.8 . .
O2 C31 H31B 109.8 . .
C30 C31 H31B 109.8 . .
H31A C31 H31B 108.2 . .
O2 C32 C33 108.6(4) . .
O2 C32 H32A 110.0 . .
C33 C32 H32A 110.0 . .
O2 C32 H32B 110.0 . .
C33 C32 H32B 110.0 . .
H32A C32 H32B 108.3 . .
N4 C33 C32 114.2(4) . .
N4 C33 H33A 108.7 . .
C32 C33 H33A 108.7 . .
N4 C33 H33B 108.7 . .
C32 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
N4 C34 C35 112.5(4) . .
N4 C34 H34A 109.1 . .
C35 C34 H34A 109.1 . .
N4 C34 H34B 109.1 . .
C35 C34 H34B 109.1 . .
H34A C34 H34B 107.8 . .
O3 C35 C34 110.2(4) . .
O3 C35 H35A 109.6 . .
C34 C35 H35A 109.6 . .
O3 C35 H35B 109.6 . .
C34 C35 H35B 109.6 . .
H35A C35 H35B 108.1 . .
O3 C36 C37 109.8(4) . .
O3 C36 H36A 109.7 . .
C37 C36 H36A 109.7 . .
O3 C36 H36B 109.7 . .
C37 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
O4 C37 C36 108.3(4) . .
O4 C37 H37A 110.0 . .
C36 C37 H37A 110.0 . .
O4 C37 H37B 110.0 . .
C36 C37 H37B 110.0 . .
H37A C37 H37B 108.4 . .
O4 C38 C39 108.2(5) . .
O4 C38 H38A 110.1 . .
C39 C38 H38A 110.1 . .
O4 C38 H38B 110.1 . .
C39 C38 H38B 110.1 . .
H38A C38 H38B 108.4 . .
N3 C39 C38 112.2(5) . .
N3 C39 H39A 109.2 . .
C38 C39 H39A 109.2 . .
N3 C39 H39B 109.2 . .
C38 C39 H39B 109.2 . .
H39A C39 H39B 107.9 . .
C41 C40 N3 114.7(5) . .
C41 C40 H40A 108.6 . .
N3 C40 H40A 108.6 . .
C41 C40 H40B 108.6 . .
N3 C40 H40B 108.6 . .
H40A C40 H40B 107.6 . .
O5 C41 C40 110.5(5) . .
O5 C41 H41A 109.5 . .
C40 C41 H41A 109.5 . .
O5 C41 H41B 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 108.1 . .
O5 C42 C43 108.9(5) . .
O5 C42 H42A 109.9 . .
C43 C42 H42A 109.9 . .
O5 C42 H42B 109.9 . .
C43 C42 H42B 109.9 . .
H42A C42 H42B 108.3 . .
O6 C43 C42 109.5(5) . .
O6 C43 H43A 109.8 . .
C42 C43 H43A 109.8 . .
O6 C43 H43B 109.8 . .
C42 C43 H43B 109.8 . .
H43A C43 H43B 108.2 . .
O6 C44 C45 109.5(5) . .
O6 C44 H44A 109.8 . .
C45 C44 H44A 109.8 . .
O6 C44 H44B 109.8 . .
C45 C44 H44B 109.8 . .
H44A C44 H44B 108.2 . .
N4 C45 C44 113.6(5) . .
N4 C45 H45A 108.8 . .
C44 C45 H45A 108.8 . .
N4 C45 H45B 108.8 . .
C44 C45 H45B 108.8 . .
H45A C45 H45B 107.7 . .
O11 K2 O10 94.36(12) . .
O11 K2 O12 60.89(10) . .
O10 K2 O12 133.05(12) . .
O11 K2 O7 101.10(11) . .
O10 K2 O7 97.84(13) . .
O12 K2 O7 124.35(12) . .
O11 K2 O9 116.27(11) . .
O10 K2 O9 60.52(13) . .
O12 K2 O9 93.52(11) . .
O7 K2 O9 136.96(11) . .
O11 K2 O8 141.09(12) . .
O10 K2 O8 120.08(13) . .
O12 K2 O8 100.32(13) . .
O7 K2 O8 59.55(13) . .
O9 K2 O8 97.46(12) . .
O11 K2 N5 60.50(12) . .
O10 K2 N5 60.14(14) . .
O12 K2 N5 120.65(13) . .
O7 K2 N5 60.79(13) . .
O9 K2 N5 119.90(14) . .
O8 K2 N5 119.53(14) . .
O11 K2 N6 120.20(12) . .
O10 K2 N6 119.19(14) . .
O12 K2 N6 60.11(12) . .
O7 K2 N6 119.15(13) . .
O9 K2 N6 59.52(13) . .
O8 K2 N6 60.27(13) . .
N5 K2 N6 179.19(15) . .
C46 N5 C57 109.6(5) . .
C46 N5 C58 110.3(5) . .
C57 N5 C58 109.3(5) . .
C46 N5 K2 108.4(4) . .
C57 N5 K2 110.3(4) . .
C58 N5 K2 108.9(3) . .
C63 N6 C52 111.8(5) . .
C63 N6 C51 108.6(5) . .
C52 N6 C51 110.6(5) . .
C63 N6 K2 108.0(3) . .
C52 N6 K2 109.1(3) . .
C51 N6 K2 108.7(4) . .
C47 O7 C48 111.4(5) . .
C47 O7 K2 117.5(4) . .
C48 O7 K2 114.2(4) . .
C50 O8 C49 110.2(5) . .
C50 O8 K2 114.1(3) . .
C49 O8 K2 114.2(4) . .
C53 O9 C54 110.8(4) . .
C53 O9 K2 115.9(3) . .
C54 O9 K2 113.4(4) . .
C56 O10 C55 110.9(5) . .
C56 O10 K2 119.3(4) . .
C55 O10 K2 113.4(3) . .
C59 O11 C60 111.5(4) . .
C59 O11 K2 116.0(3) . .
C60 O11 K2 113.6(3) . .
C62 O12 C61 110.8(4) . .
C62 O12 K2 119.5(3) . .
C61 O12 K2 112.8(3) . .
N5 C46 C47 114.6(6) . .
N5 C46 H46A 108.6 . .
C47 C46 H46A 108.6 . .
N5 C46 H46B 108.6 . .
C47 C46 H46B 108.6 . .
H46A C46 H46B 107.6 . .
O7 C47 C46 108.8(5) . .
O7 C47 H47A 109.9 . .
C46 C47 H47A 109.9 . .
O7 C47 H47B 109.9 . .
C46 C47 H47B 109.9 . .
H47A C47 H47B 108.3 . .
O7 C48 C49 109.7(6) . .
O7 C48 H48A 109.7 . .
C49 C48 H48A 109.7 . .
O7 C48 H48B 109.7 . .
C49 C48 H48B 109.7 . .
H48A C48 H48B 108.2 . .
O8 C49 C48 108.4(6) . .
O8 C49 H49A 110.0 . .
C48 C49 H49A 110.0 . .
O8 C49 H49B 110.0 . .
C48 C49 H49B 110.0 . .
H49A C49 H49B 108.4 . .
O8 C50 C51 108.9(5) . .
O8 C50 H50A 109.9 . .
C51 C50 H50A 109.9 . .
O8 C50 H50B 109.9 . .
C51 C50 H50B 109.9 . .
H50A C50 H50B 108.3 . .
N6 C51 C50 113.6(5) . .
N6 C51 H51A 108.8 . .
C50 C51 H51A 108.8 . .
N6 C51 H51B 108.8 . .
C50 C51 H51B 108.8 . .
H51A C51 H51B 107.7 . .
C53 C52 N6 114.3(5) . .
C53 C52 H52A 108.7 . .
N6 C52 H52A 108.7 . .
C53 C52 H52B 108.7 . .
N6 C52 H52B 108.7 . .
H52A C52 H52B 107.6 . .
O9 C53 C52 109.9(5) . .
O9 C53 H53A 109.7 . .
C52 C53 H53A 109.7 . .
O9 C53 H53B 109.7 . .
C52 C53 H53B 109.7 . .
H53A C53 H53B 108.2 . .
C55 C54 O9 109.1(5) . .
C55 C54 H54A 109.9 . .
O9 C54 H54A 109.9 . .
C55 C54 H54B 109.9 . .
O9 C54 H54B 109.9 . .
H54A C54 H54B 108.3 . .
O10 C55 C54 110.5(5) . .
O10 C55 H55A 109.6 . .
C54 C55 H55A 109.6 . .
O10 C55 H55B 109.6 . .
C54 C55 H55B 109.6 . .
H55A C55 H55B 108.1 . .
O10 C56 C57 109.3(6) . .
O10 C56 H56A 109.8 . .
C57 C56 H56A 109.8 . .
O10 C56 H56B 109.8 . .
C57 C56 H56B 109.8 . .
H56A C56 H56B 108.3 . .
N5 C57 C56 113.2(5) . .
N5 C57 H57A 108.9 . .
C56 C57 H57A 108.9 . .
N5 C57 H57B 108.9 . .
C56 C57 H57B 108.9 . .
H57A C57 H57B 107.7 . .
C59 C58 N5 113.2(5) . .
C59 C58 H58A 108.9 . .
N5 C58 H58A 108.9 . .
C59 C58 H58B 108.9 . .
N5 C58 H58B 108.9 . .
H58A C58 H58B 107.7 . .
O11 C59 C58 110.0(5) . .
O11 C59 H59A 109.7 . .
C58 C59 H59A 109.7 . .
O11 C59 H59B 109.7 . .
C58 C59 H59B 109.7 . .
H59A C59 H59B 108.2 . .
O11 C60 C61 109.7(5) . .
O11 C60 H60A 109.7 . .
C61 C60 H60A 109.7 . .
O11 C60 H60B 109.7 . .
C61 C60 H60B 109.7 . .
H60A C60 H60B 108.2 . .
O12 C61 C60 108.5(5) . .
O12 C61 H61A 110.0 . .
C60 C61 H61A 110.0 . .
O12 C61 H61B 110.0 . .
C60 C61 H61B 110.0 . .
H61A C61 H61B 108.4 . .
O12 C62 C63 108.4(5) . .
O12 C62 H62A 110.0 . .
C63 C62 H62A 110.0 . .
O12 C62 H62B 110.0 . .
C63 C62 H62B 110.0 . .
H62A C62 H62B 108.4 . .
N6 C63 C62 114.5(5) . .
N6 C63 H63A 108.6 . .
C62 C63 H63A 108.6 . .
N6 C63 H63B 108.6 . .
C62 C63 H63B 108.6 . .
H63A C63 H63B 107.6 . .
O15 K3 O18 93.27(11) . .
O15 K3 O17 130.62(11) . .
O18 K3 O17 59.58(11) . .
O15 K3 O16 60.76(11) . .
O18 K3 O16 116.30(11) . .
O17 K3 O16 93.23(11) . .
O15 K3 O13 120.78(11) . .
O18 K3 O13 141.44(10) . .
O17 K3 O13 102.41(11) . .
O16 K3 O13 97.25(11) . .
O15 K3 O14 97.19(11) . .
O18 K3 O14 101.69(11) . .
O17 K3 O14 126.53(10) . .
O16 K3 O14 135.85(11) . .
O13 K3 O14 59.64(11) . .
O15 K3 N7 120.00(11) . .
O18 K3 N7 119.79(12) . .
O17 K3 N7 60.77(11) . .
O16 K3 N7 59.85(11) . .
O13 K3 N7 60.57(11) . .
O14 K3 N7 119.60(12) . .
O15 K3 N8 59.69(11) . .
O18 K3 N8 60.66(11) . .
O17 K3 N8 119.69(12) . .
O16 K3 N8 119.90(11) . .
O13 K3 N8 119.21(12) . .
O14 K3 N8 60.25(11) . .
N7 K3 N8 179.53(12) . .
O15 K3 N9 150.12(17) . .
O18 K3 N9 70.83(14) . .
O17 K3 N9 63.26(8) . .
O16 K3 N9 148.88(16) . .
O13 K3 N9 70.62(14) . .
O14 K3 N9 63.27(8) . .
N7 K3 N9 89.84(17) . .
N8 K3 N9 90.47(17) . .
C75 N7 C64 109.6(4) . .
C75 N7 C76 110.0(4) . .
C64 N7 C76 109.3(4) . .
C75 N7 K3 110.8(3) . .
C64 N7 K3 109.4(3) . .
C76 N7 K3 107.7(3) . .
C69 N8 C70 110.0(4) . .
C69 N8 C81 109.9(4) . .
C70 N8 C81 109.7(4) . .
C69 N8 K3 108.1(3) . .
C70 N8 K3 109.6(3) . .
C81 N8 K3 109.5(3) . .
C65 O13 C66 111.1(4) . .
C65 O13 K3 114.5(3) . .
C66 O13 K3 115.9(3) . .
C68 O14 C67 111.7(4) . .
C68 O14 K3 115.8(3) . .
C67 O14 K3 113.6(3) . .
C71 O15 C72 111.8(4) . .
C71 O15 K3 119.3(3) . .
C72 O15 K3 114.2(3) . .
C74 O16 C73 110.1(4) . .
C74 O16 K3 115.8(3) . .
C73 O16 K3 113.2(3) . .
C78 O17 C77 111.3(4) . .
C78 O17 K3 114.2(3) . .
C77 O17 K3 117.4(3) . .
C80 O18 C79 111.5(4) . .
C80 O18 K3 114.7(3) . .
C79 O18 K3 116.3(3) . .
N7 C64 C65 114.6(5) . .
N7 C64 H64A 108.6 . .
C65 C64 H64A 108.6 . .
N7 C64 H64B 108.6 . .
C65 C64 H64B 108.6 . .
H64A C64 H64B 107.6 . .
O13 C65 C64 109.7(4) . .
O13 C65 H65A 109.7 . .
C64 C65 H65A 109.7 . .
O13 C65 H65B 109.7 . .
C64 C65 H65B 109.7 . .
H65A C65 H65B 108.2 . .
O13 C66 C67 109.0(5) . .
O13 C66 H66A 109.9 . .
C67 C66 H66A 109.9 . .
O13 C66 H66B 109.9 . .
C67 C66 H66B 109.9 . .
H66A C66 H66B 108.3 . .
O14 C67 C66 110.8(5) . .
O14 C67 H67A 109.5 . .
C66 C67 H67A 109.5 . .
O14 C67 H67B 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 108.1 . .
O14 C68 C69 109.6(4) . .
O14 C68 H68A 109.7 . .
C69 C68 H68A 109.7 . .
O14 C68 H68B 109.7 . .
C69 C68 H68B 109.7 . .
H68A C68 H68B 108.2 . .
N8 C69 C68 114.7(5) . .
N8 C69 H69A 108.6 . .
C68 C69 H69A 108.6 . .
N8 C69 H69B 108.6 . .
C68 C69 H69B 108.6 . .
H69A C69 H69B 107.6 . .
N8 C70 C71 113.2(5) . .
N8 C70 H70A 108.9 . .
C71 C70 H70A 108.9 . .
N8 C70 H70B 108.9 . .
C71 C70 H70B 108.9 . .
H70A C70 H70B 107.7 . .
O15 C71 C70 108.5(5) . .
O15 C71 H71A 110.0 . .
C70 C71 H71A 110.0 . .
O15 C71 H71B 110.0 . .
C70 C71 H71B 110.0 . .
H71A C71 H71B 108.4 . .
O15 C72 C73 110.7(5) . .
O15 C72 H72A 109.5 . .
C73 C72 H72A 109.5 . .
O15 C72 H72B 109.5 . .
C73 C72 H72B 109.5 . .
H72A C72 H72B 108.1 . .
O16 C73 C72 109.0(4) . .
O16 C73 H73A 109.9 . .
C72 C73 H73A 109.9 . .
O16 C73 H73B 109.9 . .
C72 C73 H73B 109.9 . .
H73A C73 H73B 108.3 . .
O16 C74 C75 109.0(5) . .
O16 C74 H74A 109.9 . .
C75 C74 H74A 109.9 . .
O16 C74 H74B 109.9 . .
C75 C74 H74B 109.9 . .
H74A C74 H74B 108.3 . .
N7 C75 C74 113.4(5) . .
N7 C75 H75A 108.9 . .
C74 C75 H75A 108.9 . .
N7 C75 H75B 108.9 . .
C74 C75 H75B 108.9 . .
H75A C75 H75B 107.7 . .
N7 C76 C77 113.8(4) . .
N7 C76 H76A 108.8 . .
C77 C76 H76A 108.8 . .
N7 C76 H76B 108.8 . .
C77 C76 H76B 108.8 . .
H76A C76 H76B 107.7 . .
O17 C77 C76 109.7(4) . .
O17 C77 H77A 109.7 . .
C76 C77 H77A 109.7 . .
O17 C77 H77B 109.7 . .
C76 C77 H77B 109.7 . .
H77A C77 H77B 108.2 . .
O17 C78 C79 109.0(4) . .
O17 C78 H78A 109.9 . .
C79 C78 H78A 109.9 . .
O17 C78 H78B 109.9 . .
C79 C78 H78B 109.9 . .
H78A C78 H78B 108.3 . .
O18 C79 C78 109.1(4) . .
O18 C79 H79A 109.9 . .
C78 C79 H79A 109.9 . .
O18 C79 H79B 109.9 . .
C78 C79 H79B 109.9 . .
H79A C79 H79B 108.3 . .
O18 C80 C81 110.3(4) . .
O18 C80 H80A 109.6 . .
C81 C80 H80A 109.6 . .
O18 C80 H80B 109.6 . .
C81 C80 H80B 109.6 . .
H80A C80 H80B 108.1 . .
N8 C81 C80 113.5(4) . .
N8 C81 H81A 108.9 . .
C80 C81 H81A 108.9 . .
N8 C81 H81B 108.9 . .
C80 C81 H81B 108.9 . .
H81A C81 H81B 107.7 . .
K3 N9 K3 178.9(3) . 2
K3 N9 H9D 109.4 . .
K3 N9 H9D 71.5 2 .
K3 N9 H9E 109.5 . .
K3 N9 H9E 70.6 2 .
H9D N9 H9E 109.5 . .
K3 N9 H9F 109.5 . .
K3 N9 H9F 69.5 2 .
H9D N9 H9F 109.5 . .
H9E N9 H9F 109.5 . .
H10A N10 H10B 109.5 . .
H10A N10 H10C 109.5 . .
H10B N10 H10C 109.5 . .
H11D N11 H11E 109.5 . .
H11D N11 H11F 109.5 . .
H11E N11 H11F 109.5 . .
H12D N12 H12E 109.5 . .
H12D N12 H12F 109.5 . .
H12E N12 H12F 109.5 . .
H13A N13 H13B 109.5 . .
H13A N13 H13C 109.5 . .
H13B N13 H13C 109.5 . .
H14D N14 H14E 109.5 . .
H14D N14 H14F 109.5 . .
H14E N14 H14F 109.5 . .
H15D N15 H15E 109.5 . .
H15D N15 H15F 109.5 . .
H15E N15 H15F 109.5 . .
H16A N16 H16B 109.5 . .
H16A N16 H16C 109.5 . .
H16B N16 H16C 109.5 . .
H17A N17 H17B 109.5 . .
H17A N17 H17C 109.5 . .
H17B N17 H17C 109.5 . .
H18A N18 H18B 109.5 . .
H18A N18 H18C 109.5 . .
H18B N18 H18C 109.5 . .
H19A N19 H19B 109.5 . .
H19A N19 H19C 109.5 . .
H19B N19 H19C 109.5 . .
H20A N20 H20B 109.5 . .
H20A N20 H20C 109.5 . .
H20B N20 H20C 109.5 . .
H21A N21 H21B 109.5 . .
H21A N21 H21C 109.5 . .
H21B N21 H21C 109.5 . .
H22A N22 H22B 109.5 . .
H22A N22 H22C 109.5 . .
H22B N22 H22C 109.5 . .
H23D N23 H23E 109.5 . .
H23D N23 H23F 109.5 . .
H23E N23 H23F 109.5 . .
H24D N24 H24E 109.5 . .
H24D N24 H24F 109.5 . .
H24E N24 H24F 109.5 . .
H25A N25 H25B 109.5 . .
H25A N25 H25C 109.5 . .
H25B N25 H25C 109.5 . .
H26D N26 H26E 109.5 . .
H26D N26 H26F 109.5 . .
H26E N26 H26F 109.5 . .
H27D N27 H27E 109.5 . .
H27D N27 H27F 109.5 . .
H27E N27 H27F 109.5 . .
H28C N28 H28D 109.5 . .
H28C N28 H28E 109.5 . .
H28D N28 H28E 109.5 . .
H29C N29 H29D 109.5 . .
H29C N29 H29E 109.5 . .
H29D N29 H29E 109.5 . .
H30C N30 H30D 109.5 . .
H30C N30 H30E 109.5 . .
H30D N30 H30E 109.5 . .
H31C N31 H31D 109.5 . .
H31C N31 H31E 109.5 . .
H31D N31 H31E 109.5 . .
H32C N32 H32D 109.5 . .
H32C N32 H32E 109.5 . .
H32D N32 H32E 109.5 . .
H33C N33 H33D 109.5 . .
H33C N33 H33E 109.5 . .
H33D N33 H33E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Sn2 2.9471(5) .
Sn1 Sn3 2.9612(6) .
Sn1 Sn4 2.9643(5) .
Sn1 Sn5 2.9307(5) .
Sn2 Sn3 3.1539(5) .
Sn3 Sn4 3.1864(5) .
Sn4 Sn5 3.1646(5) .
Sn2 Sn5 3.2648(5) .
Sn2 Sn6 2.9319(5) .
Sn2 Sn7 2.9573(5) .
Sn3 Sn7 2.9730(5) .
Sn3 Sn8 2.9761(5) .
Sn4 Sn8 2.9707(5) .
Sn4 Sn9 2.9708(5) .
Sn5 Sn9 2.9396(5) .
Sn5 Sn6 2.9762(5) .
Sn6 Sn7 3.1231(5) .
Sn7 Sn8 3.1033(5) .
Sn8 Sn9 3.1414(5) .
Sn6 Sn9 3.1219(5) .
Sn6 Sn8 4.3977(5) .
Sn7 Sn9 4.4336(5) .
Sn6 Au 2.8149(4) .
Sn7 Au 2.8310(4) .
Sn8 Au 2.8206(4) .
Sn9 Au 2.8055(4) .
Au C1 2.092(4) .
N1 C1 1.354(6) .
N1 C3 1.395(5) .
N1 C4 1.452(5) .
C1 N2 1.355(5) .
N2 C2 1.383(6) .
N2 C16 1.453(6) .
C2 C3 1.343(6) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.402(7) .
C4 C9 1.412(7) .
C5 C6 1.387(7) .
C5 C10 1.512(7) .
C6 C7 1.380(7) .
C6 H6 0.9500 .
C7 C8 1.367(8) .
C7 H7 0.9500 .
C8 C9 1.388(7) .
C8 H8 0.9500 .
C9 C13 1.515(7) .
C10 C11 1.520(7) .
C10 C12 1.525(7) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C15 1.523(8) .
C13 C14 1.529(7) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.381(7) .
C16 C17 1.406(7) .
C17 C18 1.406(7) .
C17 C22 1.515(8) .
C18 C19 1.359(7) .
C18 H18 0.9500 .
C19 C20 1.381(7) .
C19 H19 0.9500 .
C20 C21 1.379(7) .
C20 H20 0.9500 .
C21 C25 1.528(7) .
C22 C24 1.501(8) .
C22 C23 1.539(7) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.518(7) .
C25 C27 1.532(7) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
K1 O5 2.779(4) .
K1 O4 2.805(4) .
K1 O3 2.823(3) .
K1 O2 2.861(3) .
K1 O6 2.887(4) .
K1 O1 2.890(4) .
K1 N3 3.016(4) .
K1 N4 3.033(4) .
N3 C40 1.472(7) .
N3 C39 1.474(8) .
N3 C28 1.476(7) .
N4 C33 1.472(6) .
N4 C34 1.473(6) .
N4 C45 1.489(7) .
O1 C30 1.426(6) .
O1 C29 1.427(7) .
O2 C31 1.427(6) .
O2 C32 1.438(6) .
O3 C36 1.412(6) .
O3 C35 1.423(6) .
O4 C37 1.432(6) .
O4 C38 1.436(6) .
O5 C42 1.407(7) .
O5 C41 1.421(6) .
O6 C43 1.419(6) .
O6 C44 1.423(6) .
C28 C29 1.501(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.486(8) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.499(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.494(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.496(7) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.508(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.469(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.497(8) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.510(8) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
K2 O11 2.810(3) .
K2 O10 2.811(4) .
K2 O12 2.817(3) .
K2 O7 2.823(4) .
K2 O9 2.850(4) .
K2 O8 2.855(4) .
K2 N5 3.003(5) .
K2 N6 3.041(5) .
N5 C46 1.461(7) .
N5 C57 1.470(8) .
N5 C58 1.497(8) .
N6 C63 1.461(7) .
N6 C52 1.477(7) .
N6 C51 1.478(7) .
O7 C47 1.429(8) .
O7 C48 1.431(7) .
O8 C50 1.413(8) .
O8 C49 1.435(7) .
O9 C53 1.393(7) .
O9 C54 1.457(7) .
O10 C56 1.431(8) .
O10 C55 1.437(7) .
O11 C59 1.404(6) .
O11 C60 1.429(6) .
O12 C62 1.420(6) .
O12 C61 1.441(6) .
C46 C47 1.509(9) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.457(11) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.503(8) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.474(9) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.451(9) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.517(9) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.475(9) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.478(8) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.519(8) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
K3 O15 2.805(3) .
K3 O18 2.823(4) .
K3 O17 2.836(4) .
K3 O16 2.839(4) .
K3 O13 2.842(4) .
K3 O14 2.872(4) .
K3 N7 3.018(5) .
K3 N8 3.028(5) .
K3 N9 3.3063(10) .
N7 C75 1.458(6) .
N7 C64 1.467(7) .
N7 C76 1.476(6) .
N8 C69 1.448(6) .
N8 C70 1.463(6) .
N8 C81 1.481(7) .
O13 C65 1.422(6) .
O13 C66 1.439(6) .
O14 C68 1.395(7) .
O14 C67 1.405(7) .
O15 C71 1.425(6) .
O15 C72 1.432(6) .
O16 C74 1.429(7) .
O16 C73 1.437(6) .
O17 C78 1.412(6) .
O17 C77 1.420(6) .
O18 C80 1.415(6) .
O18 C79 1.434(6) .
C64 C65 1.495(8) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.491(8) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.509(8) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.510(7) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.477(8) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.506(7) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.506(8) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 C79 1.492(7) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 C81 1.507(7) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
N9 K3 3.3063(10) 2
N9 H9D 0.9100 .
N9 H9E 0.9100 .
N9 H9F 0.9100 .
N10 H10A 0.9100 .
N10 H10B 0.9100 .
N10 H10C 0.9100 .
N11 H11D 0.9100 .
N11 H11E 0.9100 .
N11 H11F 0.9100 .
N12 H12D 0.9100 .
N12 H12E 0.9100 .
N12 H12F 0.9100 .
N13 H13A 0.9100 .
N13 H13B 0.9100 .
N13 H13C 0.9100 .
N14 H14D 0.9100 .
N14 H14E 0.9100 .
N14 H14F 0.9099 .
N15 H15D 0.9100 .
N15 H15E 0.9100 .
N15 H15F 0.9101 .
N16 H16A 0.9100 .
N16 H16B 0.9100 .
N16 H16C 0.9100 .
N17 H17A 0.9100 .
N17 H17B 0.9100 .
N17 H17C 0.9100 .
N18 H18A 0.9100 .
N18 H18B 0.9100 .
N18 H18C 0.9100 .
N19 H19A 0.9100 .
N19 H19B 0.9100 .
N19 H19C 0.9100 .
N20 H20A 0.9100 .
N20 H20B 0.9100 .
N20 H20C 0.9100 .
N21 H21A 0.9100 .
N21 H21B 0.9100 .
N21 H21C 0.9100 .
N22 H22A 0.9100 .
N22 H22B 0.9100 .
N22 H22C 0.9100 .
N23 H23D 0.9100 .
N23 H23E 0.9100 .
N23 H23F 0.9100 .
N24 H24D 0.9100 .
N24 H24E 0.9100 .
N24 H24F 0.9100 .
N25 H25A 0.9100 .
N25 H25B 0.9100 .
N25 H25C 0.9100 .
N26 H26D 0.9099 .
N26 H26E 0.9100 .
N26 H26F 0.9099 .
N27 H27D 0.9100 .
N27 H27E 0.9100 .
N27 H27F 0.9100 .
N28 H28C 0.9100 .
N28 H28D 0.9100 .
N28 H28E 0.9100 .
N29 H29C 0.9100 .
N29 H29D 0.9100 .
N29 H29E 0.9100 .
N30 H30C 0.9100 .
N30 H30D 0.9100 .
N30 H30E 0.9100 .
N31 H31C 0.9100 .
N31 H31D 0.9100 .
N31 H31E 0.9100 .
N32 H32C 0.9100 .
N32 H32D 0.9100 .
N32 H32E 0.9100 .
N33 H33C 0.9100 .
N33 H33D 0.9100 .
N33 H33E 0.9100 .
