#------------------------------------------------------------------------------
#$Date: 2017-04-04 06:15:46 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194721 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/26/7042632.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_7042632
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 Cu N2 Sn9, 3(C18 H36 K N2 O6), 24(H3 N)'
_chemical_formula_sum            'C81 H216 Cu K3 N32 O18 Sn9'
_chemical_formula_weight         3175.90
_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                 116.242(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   58.988(13)
_cell_length_b                   16.921(4)
_cell_length_c                   31.528(7)
_cell_measurement_reflns_used    7239
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.41
_cell_volume                     28226(11)
_computing_cell_refinement       'SAINT (Bruker, 2012b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2012a)'
_computing_data_reduction        'SAINT (Bruker, 2012b)'
_computing_molecular_graphics    'Diamond 3.2i (Brandenburg & Putz, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ- and ω-rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            73013
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.783
_exptl_absorpt_coefficient_mu    1.859
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 absorption correction with SADABS, Bruker AXS Inc., Madison, WI (2001). 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             12848
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ammonia'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         24209
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0300
_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)+(0.0167P)²+76.4841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                19697
_reflns_number_total             24209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00754j2.cif
_cod_data_source_block           FSG425-w
_cod_original_cell_volume        28225(11)
_cod_database_code               7042632
_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 0.42088(2) 0.39728(2) 0.36566(2) 0.03499(7) Uani 1 1 d . . .
Sn2 Sn 0.37201(2) 0.38844(2) 0.37286(2) 0.03036(6) Uani 1 1 d . . .
Sn3 Sn 0.39818(2) 0.23671(2) 0.35326(2) 0.03329(7) Uani 1 1 d . . .
Sn4 Sn 0.40527(2) 0.32733(2) 0.26980(2) 0.03236(7) Uani 1 1 d . . .
Sn5 Sn 0.37980(2) 0.48212(2) 0.28805(2) 0.03122(7) Uani 1 1 d . . .
Sn6 Sn 0.33005(2) 0.41716(2) 0.27836(2) 0.02775(6) Uani 1 1 d . . .
Sn7 Sn 0.34196(2) 0.24890(2) 0.32034(2) 0.02646(6) Uani 1 1 d . . .
Sn8 Sn 0.36440(2) 0.20721(2) 0.25069(2) 0.03136(7) Uani 1 1 d . . .
Sn9 Sn 0.35181(2) 0.37492(2) 0.20739(2) 0.03005(6) Uani 1 1 d . . .
Cu Cu 0.31899(2) 0.28265(3) 0.22567(2) 0.02729(10) Uani 1 1 d . . .
N1 N 0.26756(5) 0.20214(17) 0.18678(10) 0.0252(6) Uani 1 1 d . . .
C1 C 0.28506(6) 0.2471(2) 0.17928(12) 0.0251(8) Uani 1 1 d . . .
N2 N 0.27294(5) 0.26052(17) 0.13089(10) 0.0253(6) Uani 1 1 d . . .
C2 C 0.24913(7) 0.2239(2) 0.10990(13) 0.0291(8) Uani 1 1 d . . .
H2 H 0.2376 0.2245 0.0773 0.035 Uiso 1 1 calc R U .
C3 C 0.24569(7) 0.1877(2) 0.14476(13) 0.0298(8) Uani 1 1 d . . .
H3 H 0.2313 0.1583 0.1415 0.036 Uiso 1 1 calc R U .
C4 C 0.27010(6) 0.1733(2) 0.23235(12) 0.0269(8) Uani 1 1 d . . .
C5 C 0.28409(7) 0.1043(2) 0.25092(13) 0.0309(9) Uani 1 1 d . . .
C6 C 0.28412(7) 0.0742(2) 0.29264(14) 0.0385(10) Uani 1 1 d . . .
H6 H 0.2932 0.0270 0.3061 0.046 Uiso 1 1 calc R U .
C7 C 0.27108(8) 0.1123(3) 0.31492(14) 0.0418(10) Uani 1 1 d . . .
H7 H 0.2714 0.0907 0.3430 0.050 Uiso 1 1 calc R U .
C8 C 0.25771(8) 0.1814(3) 0.29594(14) 0.0389(10) Uani 1 1 d . . .
H8 H 0.2491 0.2071 0.3113 0.047 Uiso 1 1 calc R U .
C9 C 0.25688(7) 0.2138(2) 0.25411(13) 0.0323(9) Uani 1 1 d . . .
C10 C 0.29837(7) 0.0632(2) 0.22618(15) 0.0372(9) Uani 1 1 d . . .
H10 H 0.3047 0.1057 0.2120 0.045 Uiso 1 1 calc R U .
C11 C 0.32133(8) 0.0153(3) 0.25923(19) 0.0555(13) Uani 1 1 d . . .
H11A H 0.3158 -0.0292 0.2722 0.083 Uiso 1 1 calc R U .
H11B H 0.3327 0.0491 0.2851 0.083 Uiso 1 1 calc R U .
H11C H 0.3302 -0.0048 0.2416 0.083 Uiso 1 1 calc R U .
C12 C 0.28042(9) 0.0101(3) 0.18506(18) 0.0544(12) Uani 1 1 d . . .
H12A H 0.2742 -0.0333 0.1977 0.082 Uiso 1 1 calc R U .
H12B H 0.2896 -0.0116 0.1683 0.082 Uiso 1 1 calc R U .
H12C H 0.2661 0.0416 0.1632 0.082 Uiso 1 1 calc R U .
C13 C 0.24243(9) 0.2909(3) 0.23402(15) 0.0433(10) Uani 1 1 d . . .
H13 H 0.2381 0.2925 0.1996 0.052 Uiso 1 1 calc R U .
C14 C 0.21729(9) 0.2976(3) 0.2387(2) 0.0655(15) Uani 1 1 d . . .
H14A H 0.2211 0.3056 0.2720 0.098 Uiso 1 1 calc R U .
H14B H 0.2075 0.2489 0.2271 0.098 Uiso 1 1 calc R U .
H14C H 0.2075 0.3425 0.2200 0.098 Uiso 1 1 calc R U .
C15 C 0.25877(9) 0.3620(3) 0.2570(3) 0.084(2) Uani 1 1 d . . .
H15A H 0.2623 0.3641 0.2904 0.126 Uiso 1 1 calc R U .
H15B H 0.2499 0.4102 0.2410 0.126 Uiso 1 1 calc R U .
H15C H 0.2747 0.3578 0.2545 0.126 Uiso 1 1 calc R U .
C16 C 0.28315(6) 0.3059(2) 0.10387(12) 0.0267(8) Uani 1 1 d . . .
C17 C 0.29242(7) 0.2650(2) 0.07548(13) 0.0329(9) Uani 1 1 d . . .
C18 C 0.30169(8) 0.3109(3) 0.04882(14) 0.0418(10) Uani 1 1 d . . .
H18 H 0.3078 0.2852 0.0292 0.050 Uiso 1 1 calc R U .
C19 C 0.30188(8) 0.3921(3) 0.05104(14) 0.0433(11) Uani 1 1 d . . .
H19 H 0.3083 0.4220 0.0333 0.052 Uiso 1 1 calc R U .
C20 C 0.29262(7) 0.4308(2) 0.07937(14) 0.0367(10) Uani 1 1 d . . .
H20 H 0.2929 0.4869 0.0805 0.044 Uiso 1 1 calc R U .
C21 C 0.28287(6) 0.3886(2) 0.10643(12) 0.0293(8) Uani 1 1 d . . .
C22 C 0.29328(8) 0.1750(3) 0.07406(15) 0.0410(10) Uani 1 1 d . . .
H22 H 0.2842 0.1537 0.0919 0.049 Uiso 1 1 calc R U .
C23 C 0.28019(11) 0.1424(3) 0.02312(18) 0.0669(15) Uani 1 1 d . . .
H23A H 0.2626 0.1604 0.0079 0.100 Uiso 1 1 calc R U .
H23B H 0.2806 0.0845 0.0240 0.100 Uiso 1 1 calc R U .
H23C H 0.2890 0.1616 0.0052 0.100 Uiso 1 1 calc R U .
C24 C 0.32093(10) 0.1460(3) 0.0989(2) 0.0688(15) Uani 1 1 d . . .
H24A H 0.3291 0.1670 0.1312 0.103 Uiso 1 1 calc R U .
H24B H 0.3301 0.1644 0.0813 0.103 Uiso 1 1 calc R U .
H24C H 0.3212 0.0881 0.1001 0.103 Uiso 1 1 calc R U .
C25 C 0.27190(7) 0.4308(2) 0.13637(14) 0.0350(9) Uani 1 1 d . . .
H25 H 0.2766 0.3987 0.1657 0.042 Uiso 1 1 calc R U .
C26 C 0.24259(8) 0.4337(3) 0.11039(19) 0.0567(13) Uani 1 1 d . . .
H26A H 0.2361 0.4570 0.1313 0.085 Uiso 1 1 calc R U .
H26B H 0.2359 0.3800 0.1017 0.085 Uiso 1 1 calc R U .
H26C H 0.2373 0.4661 0.0818 0.085 Uiso 1 1 calc R U .
C27 C 0.28235(8) 0.5143(2) 0.15188(15) 0.0435(10) Uani 1 1 d . . .
H27A H 0.3009 0.5128 0.1666 0.065 Uiso 1 1 calc R U .
H27B H 0.2766 0.5344 0.1747 0.065 Uiso 1 1 calc R U .
H27C H 0.2762 0.5492 0.1242 0.065 Uiso 1 1 calc R U .
K1 K 0.18742(2) 0.18405(6) 0.47067(3) 0.0383(2) Uani 1 1 d . . .
N3 N 0.19452(7) 0.1134(3) 0.56470(13) 0.0502(10) Uani 1 1 d . . .
N4 N 0.18219(6) 0.2557(2) 0.37771(12) 0.0383(8) Uani 1 1 d . . .
O1 O 0.23582(5) 0.11193(17) 0.53202(10) 0.0403(7) Uani 1 1 d . . .
O2 O 0.22694(5) 0.16441(17) 0.44048(9) 0.0369(6) Uani 1 1 d . . .
O3 O 0.14830(5) 0.12888(16) 0.38421(9) 0.0383(6) Uani 1 1 d . . .
O4 O 0.15916(5) 0.04909(19) 0.47157(10) 0.0461(7) Uani 1 1 d . . .
O5 O 0.18245(5) 0.2814(2) 0.53863(11) 0.0501(8) Uani 1 1 d . . .
O6 O 0.18286(5) 0.35421(18) 0.45741(11) 0.0472(7) Uani 1 1 d . . .
C28 C 0.22153(8) 0.0923(4) 0.59272(16) 0.0577(13) Uani 1 1 d . . .
H28A H 0.2230 0.0552 0.6181 0.069 Uiso 1 1 calc R U .
H28B H 0.2311 0.1407 0.6080 0.069 Uiso 1 1 calc R U .
C29 C 0.23366(9) 0.0545(3) 0.56370(16) 0.0538(12) Uani 1 1 d . . .
H29A H 0.2506 0.0341 0.5851 0.065 Uiso 1 1 calc R U .
H29B H 0.2232 0.0095 0.5453 0.065 Uiso 1 1 calc R U .
C30 C 0.24973(7) 0.0819(3) 0.50728(15) 0.0424(10) Uani 1 1 d . . .
H30A H 0.2409 0.0351 0.4883 0.051 Uiso 1 1 calc R U .
H30B H 0.2668 0.0653 0.5305 0.051 Uiso 1 1 calc R U .
C31 C 0.25188(7) 0.1438(3) 0.47558(14) 0.0403(10) Uani 1 1 d . . .
H31A H 0.2604 0.1911 0.4943 0.048 Uiso 1 1 calc R U .
H31B H 0.2621 0.1237 0.4600 0.048 Uiso 1 1 calc R U .
C32 C 0.22815(7) 0.2190(3) 0.40644(14) 0.0406(10) Uani 1 1 d . . .
H32A H 0.2405 0.2001 0.3954 0.049 Uiso 1 1 calc R U .
H32B H 0.2337 0.2716 0.4212 0.049 Uiso 1 1 calc R U .
C33 C 0.20203(7) 0.2250(3) 0.36496(14) 0.0389(10) Uani 1 1 d . . .
H33A H 0.2030 0.2601 0.3407 0.047 Uiso 1 1 calc R U .
H33B H 0.1969 0.1719 0.3507 0.047 Uiso 1 1 calc R U .
C34 C 0.15665(8) 0.2333(3) 0.34074(15) 0.0444(11) Uani 1 1 d . . .
H34A H 0.1555 0.2467 0.3093 0.053 Uiso 1 1 calc R U .
H34B H 0.1438 0.2650 0.3453 0.053 Uiso 1 1 calc R U .
C35 C 0.15058(8) 0.1469(3) 0.34134(14) 0.0429(10) Uani 1 1 d . . .
H35A H 0.1345 0.1342 0.3134 0.051 Uiso 1 1 calc R U .
H35B H 0.1641 0.1143 0.3399 0.051 Uiso 1 1 calc R U .
C36 C 0.14373(8) 0.0460(3) 0.38751(15) 0.0413(10) Uani 1 1 d . . .
H36A H 0.1590 0.0153 0.3928 0.050 Uiso 1 1 calc R U .
H36B H 0.1297 0.0278 0.3576 0.050 Uiso 1 1 calc R U .
C37 C 0.13707(8) 0.0329(3) 0.42775(16) 0.0470(11) Uani 1 1 d . . .
H37A H 0.1231 0.0684 0.4245 0.056 Uiso 1 1 calc R U .
H37B H 0.1315 -0.0224 0.4275 0.056 Uiso 1 1 calc R U .
C38 C 0.15334(8) 0.0502(3) 0.51209(17) 0.0526(12) Uani 1 1 d . . .
H38A H 0.1419 0.0058 0.5100 0.063 Uiso 1 1 calc R U .
H38B H 0.1449 0.1004 0.5129 0.063 Uiso 1 1 calc R U .
C39 C 0.17820(9) 0.0421(3) 0.55590(17) 0.0603(14) Uani 1 1 d . . .
H39A H 0.1748 0.0330 0.5836 0.072 Uiso 1 1 calc R U .
H39B H 0.1874 -0.0045 0.5524 0.072 Uiso 1 1 calc R U .
C40 C 0.18684(9) 0.1730(4) 0.59056(17) 0.0599(14) Uani 1 1 d . . .
H40A H 0.1943 0.1580 0.6244 0.072 Uiso 1 1 calc R U .
H40B H 0.1682 0.1711 0.5783 0.072 Uiso 1 1 calc R U .
C41 C 0.19452(9) 0.2567(3) 0.58675(17) 0.0566(13) Uani 1 1 d . . .
H41A H 0.1896 0.2922 0.6062 0.068 Uiso 1 1 calc R U .
H41B H 0.2131 0.2597 0.5987 0.068 Uiso 1 1 calc R U .
C42 C 0.18298(10) 0.3652(3) 0.5336(2) 0.0589(14) Uani 1 1 d . . .
H42A H 0.2007 0.3837 0.5472 0.071 Uiso 1 1 calc R U .
H42B H 0.1746 0.3911 0.5510 0.071 Uiso 1 1 calc R U .
C43 C 0.16989(9) 0.3873(3) 0.4829(2) 0.0583(13) Uani 1 1 d . . .
H43A H 0.1523 0.3675 0.4691 0.070 Uiso 1 1 calc R U .
H43B H 0.1693 0.4456 0.4799 0.070 Uiso 1 1 calc R U .
C44 C 0.17093(9) 0.3792(3) 0.40874(18) 0.0543(12) Uani 1 1 d . . .
H44A H 0.1715 0.4376 0.4071 0.065 Uiso 1 1 calc R U .
H44B H 0.1530 0.3626 0.3939 0.065 Uiso 1 1 calc R U .
C45 C 0.18434(9) 0.3432(3) 0.38197(17) 0.0496(11) Uani 1 1 d . . .
H45A H 0.1772 0.3664 0.3499 0.060 Uiso 1 1 calc R U .
H45B H 0.2025 0.3577 0.3982 0.060 Uiso 1 1 calc R U .
K2 K 0.10519(2) 0.32478(5) 0.05352(3) 0.0369(2) Uani 1 1 d . . .
N5 N 0.05293(8) 0.2727(2) 0.04040(17) 0.0590(11) Uani 1 1 d . . .
N6 N 0.15830(7) 0.3774(2) 0.06790(14) 0.0509(10) Uani 1 1 d . . .
O7 O 0.07798(6) 0.4199(2) 0.09061(11) 0.0562(9) Uani 1 1 d . . .
O8 O 0.12994(6) 0.4536(2) 0.11623(12) 0.0655(10) Uani 1 1 d . . .
O9 O 0.14662(6) 0.21560(18) 0.08880(10) 0.0507(8) Uani 1 1 d . . .
O10 O 0.09892(8) 0.17794(18) 0.09000(12) 0.0627(10) Uani 1 1 d . . .
O11 O 0.06674(5) 0.29812(18) -0.03866(10) 0.0419(7) Uani 1 1 d . . .
O12 O 0.11368(5) 0.37159(17) -0.02551(9) 0.0394(7) Uani 1 1 d . . .
C46 C 0.04054(11) 0.3398(3) 0.0524(2) 0.0691(16) Uani 1 1 d . . .
H46A H 0.0256 0.3196 0.0555 0.083 Uiso 1 1 calc R U .
H46B H 0.0345 0.3781 0.0259 0.083 Uiso 1 1 calc R U .
C47 C 0.05753(13) 0.3827(4) 0.0975(2) 0.0740(17) Uani 1 1 d . . .
H47A H 0.0478 0.4234 0.1049 0.089 Uiso 1 1 calc R U .
H47B H 0.0645 0.3450 0.1241 0.089 Uiso 1 1 calc R U .
C48 C 0.09359(12) 0.4676(4) 0.1304(2) 0.095(3) Uani 1 1 d . . .
H48A H 0.1022 0.4337 0.1587 0.114 Uiso 1 1 calc R U .
H48B H 0.0830 0.5062 0.1371 0.114 Uiso 1 1 calc R U .
C49 C 0.11281(12) 0.5105(4) 0.1203(3) 0.102(3) Uani 1 1 d . . .
H49A H 0.1043 0.5407 0.0904 0.122 Uiso 1 1 calc R U .
H49B H 0.1223 0.5481 0.1461 0.122 Uiso 1 1 calc R U .
C50 C 0.14841(11) 0.4936(3) 0.1061(2) 0.0748(19) Uani 1 1 d . . .
H50A H 0.1566 0.5358 0.1297 0.090 Uiso 1 1 calc R U .
H50B H 0.1401 0.5185 0.0744 0.090 Uiso 1 1 calc R U .
C51 C 0.16821(9) 0.4346(3) 0.1073(2) 0.0665(15) Uani 1 1 d . . .
H51A H 0.1825 0.4638 0.1063 0.080 Uiso 1 1 calc R U .
H51B H 0.1748 0.4053 0.1376 0.080 Uiso 1 1 calc R U .
C52 C 0.17518(8) 0.3071(3) 0.0796(2) 0.0664(16) Uani 1 1 d . . .
H52A H 0.1930 0.3251 0.0946 0.080 Uiso 1 1 calc R U .
H52B H 0.1722 0.2795 0.0499 0.080 Uiso 1 1 calc R U .
C53 C 0.17118(10) 0.2491(3) 0.1124(2) 0.0702(17) Uani 1 1 d . . .
H53A H 0.1841 0.2068 0.1217 0.084 Uiso 1 1 calc R U .
H53B H 0.1730 0.2767 0.1414 0.084 Uiso 1 1 calc R U .
C54 C 0.14325(12) 0.1527(3) 0.11726(17) 0.0698(17) Uani 1 1 d . . .
H54A H 0.1461 0.1741 0.1484 0.084 Uiso 1 1 calc R U .
H54B H 0.1558 0.1105 0.1226 0.084 Uiso 1 1 calc R U .
C55 C 0.11752(11) 0.1193(3) 0.09314(17) 0.0600(14) Uani 1 1 d . . .
H55A H 0.1142 0.1017 0.0610 0.072 Uiso 1 1 calc R U .
H55B H 0.1162 0.0728 0.1109 0.072 Uiso 1 1 calc R U .
C56 C 0.07424(13) 0.1432(3) 0.0729(3) 0.0791(19) Uani 1 1 d . . .
H56A H 0.0747 0.0989 0.0938 0.095 Uiso 1 1 calc R U .
H56B H 0.0690 0.1219 0.0407 0.095 Uiso 1 1 calc R U .
C57 C 0.05533(14) 0.2047(4) 0.0719(3) 0.085(2) Uani 1 1 d . . .
H57A H 0.0386 0.1793 0.0612 0.102 Uiso 1 1 calc R U .
H57B H 0.0605 0.2246 0.1044 0.102 Uiso 1 1 calc R U .
C58 C 0.03798(10) 0.2486(3) -0.0094(2) 0.0683(16) Uani 1 1 d . . .
H58A H 0.0199 0.2470 -0.0165 0.082 Uiso 1 1 calc R U .
H58B H 0.0431 0.1945 -0.0136 0.082 Uiso 1 1 calc R U .
C59 C 0.04110(8) 0.3025(3) -0.04429(19) 0.0575(13) Uani 1 1 d . . .
H59A H 0.0292 0.2868 -0.0769 0.069 Uiso 1 1 calc R U .
H59B H 0.0372 0.3575 -0.0391 0.069 Uiso 1 1 calc R U .
C60 C 0.06982(9) 0.3424(3) -0.07442(15) 0.0501(12) Uani 1 1 d . . .
H60A H 0.0662 0.3989 -0.0719 0.060 Uiso 1 1 calc R U .
H60B H 0.0577 0.3232 -0.1061 0.060 Uiso 1 1 calc R U .
C61 C 0.09650(9) 0.3338(3) -0.06875(15) 0.0487(11) Uani 1 1 d . . .
H61A H 0.1008 0.2771 -0.0679 0.058 Uiso 1 1 calc R U .
H61B H 0.0979 0.3584 -0.0960 0.058 Uiso 1 1 calc R U .
C62 C 0.13934(9) 0.3716(3) -0.02068(18) 0.0533(12) Uani 1 1 d . . .
H62A H 0.1398 0.3979 -0.0483 0.064 Uiso 1 1 calc R U .
H62B H 0.1454 0.3166 -0.0192 0.064 Uiso 1 1 calc R U .
C63 C 0.15606(8) 0.4152(3) 0.02412(19) 0.0552(13) Uani 1 1 d . . .
H63A H 0.1732 0.4202 0.0258 0.066 Uiso 1 1 calc R U .
H63B H 0.1493 0.4693 0.0224 0.066 Uiso 1 1 calc R U .
K3 K 0.03658(2) 0.09744(5) 0.36648(3) 0.03424(19) Uani 1 1 d . . .
N7 N 0.04888(6) -0.07443(19) 0.35960(11) 0.0364(8) Uani 1 1 d . . .
N8 N 0.02428(6) 0.2698(2) 0.37316(11) 0.0344(8) Uani 1 1 d . . .
O13 O -0.00274(5) -0.01887(17) 0.34346(10) 0.0399(7) Uani 1 1 d . . .
O14 O -0.01563(5) 0.14384(17) 0.33621(10) 0.0381(6) Uani 1 1 d . . .
O15 O 0.05677(5) 0.17503(17) 0.45504(9) 0.0419(7) Uani 1 1 d . . .
O16 O 0.07425(6) 0.01957(17) 0.44729(9) 0.0457(7) Uani 1 1 d . . .
O17 O 0.05990(5) 0.05320(16) 0.30613(9) 0.0366(6) Uani 1 1 d . . .
O18 O 0.05472(5) 0.21550(16) 0.32318(9) 0.0375(6) Uani 1 1 d . . .
C64 C 0.02689(8) -0.1241(3) 0.35426(16) 0.0462(11) Uani 1 1 d . . .
H64A H 0.0276 -0.1326 0.3859 0.055 Uiso 1 1 calc R U .
H64B H 0.0284 -0.1764 0.3417 0.055 Uiso 1 1 calc R U .
C65 C 0.00140(8) -0.0888(3) 0.32197(15) 0.0436(10) Uani 1 1 d . . .
H65A H 0.0009 -0.0753 0.2911 0.052 Uiso 1 1 calc R U .
H65B H -0.0121 -0.1277 0.3165 0.052 Uiso 1 1 calc R U .
C66 C -0.02845(8) 0.0089(3) 0.31855(17) 0.0461(11) Uani 1 1 d . . .
H66A H -0.0402 -0.0321 0.3195 0.055 Uiso 1 1 calc R U .
H66B H -0.0325 0.0192 0.2850 0.055 Uiso 1 1 calc R U .
C67 C -0.03155(8) 0.0833(3) 0.34129(17) 0.0481(11) Uani 1 1 d . . .
H67A H -0.0494 0.1005 0.3259 0.058 Uiso 1 1 calc R U .
H67B H -0.0267 0.0738 0.3752 0.058 Uiso 1 1 calc R U .
C68 C -0.01944(7) 0.2179(3) 0.35394(15) 0.0431(10) Uani 1 1 d . . .
H68A H -0.0146 0.2134 0.3882 0.052 Uiso 1 1 calc R U .
H68B H -0.0375 0.2328 0.3376 0.052 Uiso 1 1 calc R U .
C69 C -0.00356(7) 0.2807(3) 0.34571(15) 0.0384(10) Uani 1 1 d . . .
H69A H -0.0078 0.2816 0.3116 0.046 Uiso 1 1 calc R U .
H69B H -0.0082 0.3328 0.3539 0.046 Uiso 1 1 calc R U .
C70 C 0.03181(8) 0.2913(3) 0.42328(14) 0.0446(11) Uani 1 1 d . . .
H70A H 0.0191 0.2703 0.4328 0.053 Uiso 1 1 calc R U .
H70B H 0.0319 0.3496 0.4261 0.053 Uiso 1 1 calc R U .
C71 C 0.05768(8) 0.2595(3) 0.45677(15) 0.0436(11) Uani 1 1 d . . .
H71A H 0.0706 0.2790 0.4472 0.052 Uiso 1 1 calc R U .
H71B H 0.0623 0.2779 0.4894 0.052 Uiso 1 1 calc R U .
C72 C 0.07994(8) 0.1414(3) 0.49037(15) 0.0486(12) Uani 1 1 d . . .
H72A H 0.0838 0.1641 0.5218 0.058 Uiso 1 1 calc R U .
H72B H 0.0941 0.1542 0.4827 0.058 Uiso 1 1 calc R U .
C73 C 0.07702(9) 0.0538(3) 0.49145(14) 0.0505(12) Uani 1 1 d . . .
H73A H 0.0920 0.0310 0.5181 0.061 Uiso 1 1 calc R U .
H73B H 0.0620 0.0412 0.4964 0.061 Uiso 1 1 calc R U .
C74 C 0.07168(10) -0.0644(3) 0.44796(15) 0.0519(12) Uani 1 1 d . . .
H74A H 0.0558 -0.0780 0.4496 0.062 Uiso 1 1 calc R U .
H74B H 0.0860 -0.0869 0.4761 0.062 Uiso 1 1 calc R U .
C75 C 0.07145(8) -0.0985(3) 0.40300(15) 0.0470(11) Uani 1 1 d . . .
H75A H 0.0868 -0.0809 0.4006 0.056 Uiso 1 1 calc R U .
H75B H 0.0720 -0.1569 0.4052 0.056 Uiso 1 1 calc R U .
C76 C 0.05421(8) -0.0842(2) 0.31772(15) 0.0406(10) Uani 1 1 d . . .
H76A H 0.0380 -0.0823 0.2887 0.049 Uiso 1 1 calc R U .
H76B H 0.0616 -0.1372 0.3193 0.049 Uiso 1 1 calc R U .
C77 C 0.07178(7) -0.0232(2) 0.31356(16) 0.0409(10) Uani 1 1 d . . .
H77A H 0.0879 -0.0226 0.3428 0.049 Uiso 1 1 calc R U .
H77B H 0.0755 -0.0365 0.2867 0.049 Uiso 1 1 calc R U .
C78 C 0.07563(8) 0.1135(3) 0.30050(16) 0.0433(10) Uani 1 1 d . . .
H78A H 0.0810 0.0970 0.2762 0.052 Uiso 1 1 calc R U .
H78B H 0.0909 0.1214 0.3307 0.052 Uiso 1 1 calc R U .
C79 C 0.06094(9) 0.1890(3) 0.28576(16) 0.0443(10) Uani 1 1 d . . .
H79A H 0.0711 0.2299 0.2795 0.053 Uiso 1 1 calc R U .
H79B H 0.0452 0.1804 0.2563 0.053 Uiso 1 1 calc R U .
C80 C 0.03917(8) 0.2853(2) 0.30953(15) 0.0388(10) Uani 1 1 d . . .
H80A H 0.0220 0.2717 0.2853 0.047 Uiso 1 1 calc R U .
H80B H 0.0465 0.3247 0.2958 0.047 Uiso 1 1 calc R U .
C81 C 0.03783(8) 0.3197(2) 0.35282(15) 0.0418(10) Uani 1 1 d . . .
H81A H 0.0553 0.3287 0.3775 0.050 Uiso 1 1 calc R U .
H81B H 0.0293 0.3717 0.3443 0.050 Uiso 1 1 calc R U .
N9 N 0.0000 0.1007(4) 0.2500 0.0746(19) Uani 1 2 d S T P
H9D H 0.0031 0.1456 0.2375 0.112 Uiso 0.5 1 d R U P
H9E H -0.0165 0.0995 0.2443 0.112 Uiso 0.5 1 d R U P
H9F H 0.0035 0.0578 0.2365 0.112 Uiso 0.5 1 d R U P
N10 N -0.00453(19) 0.0372(5) 0.5483(3) 0.162(3) Uani 1 1 d . . .
H10A H -0.0038 0.0350 0.5777 0.243 Uiso 1 1 d R U .
H10B H 0.0108 0.0519 0.5506 0.243 Uiso 1 1 d R U .
H10C H -0.0164 0.0730 0.5304 0.243 Uiso 1 1 d R U .
N11 N 0.02260(10) 0.1730(5) 0.5119(2) 0.127(3) Uani 1 1 d . . .
H11D H 0.0280 0.2044 0.4948 0.190 Uiso 1 1 d R U .
H11E H 0.0352 0.1678 0.5418 0.190 Uiso 1 1 d R U .
H11F H 0.0088 0.1952 0.5129 0.190 Uiso 1 1 d R U .
N12 N 0.03445(12) 0.3630(5) 0.5508(3) 0.139(3) Uani 1 1 d . . .
H12D H 0.0451 0.3604 0.5377 0.208 Uiso 1 1 d R U .
H12E H 0.0348 0.4114 0.5621 0.208 Uiso 1 1 d R U .
H12F H 0.0391 0.3281 0.5742 0.208 Uiso 1 1 d R U .
N13 N 0.05783(15) 0.4775(4) 0.4897(2) 0.130(3) Uani 1 1 d . . .
H13A H 0.0428 0.4936 0.4663 0.196 Uiso 1 1 d R U .
H13B H 0.0555 0.4326 0.5032 0.196 Uiso 1 1 d R U .
H13C H 0.0642 0.5160 0.5120 0.196 Uiso 1 1 d R U .
N14 N 0.09879(10) 0.4417(3) 0.4447(2) 0.1035(19) Uani 1 1 d . . .
H14D H 0.0982 0.4392 0.4161 0.155 Uiso 1 1 d R U .
H14E H 0.0945 0.4900 0.4497 0.155 Uiso 1 1 d R U .
H14F H 0.0880 0.4067 0.4468 0.155 Uiso 1 1 d R U .
N15 N 0.12479(8) 0.3187(3) 0.53687(16) 0.0742(13) Uani 1 1 d . . .
H15D H 0.1254 0.2690 0.5264 0.111 Uiso 1 1 d R U .
H15E H 0.1408 0.3354 0.5561 0.111 Uiso 1 1 d R U .
H15F H 0.1154 0.3185 0.5533 0.111 Uiso 1 1 d R U .
N16 N 0.11463(11) 0.2493(3) 0.4161(2) 0.0884(16) Uani 1 1 d . . .
H16A H 0.1115 0.2729 0.4390 0.133 Uiso 1 1 d R U .
H16B H 0.1046 0.2058 0.4051 0.133 Uiso 1 1 d R U .
H16C H 0.1112 0.2838 0.3920 0.133 Uiso 1 1 d R U .
N17 N 0.10123(11) 0.3849(5) 0.3373(3) 0.136(3) Uani 1 1 d . . .
H17A H 0.1088 0.4309 0.3514 0.204 Uiso 1 1 d R U .
H17B H 0.0842 0.3921 0.3223 0.204 Uiso 1 1 d R U .
H17C H 0.1069 0.3703 0.3158 0.204 Uiso 1 1 d R U .
N18 N 0.06023(15) 0.3925(5) 0.2227(3) 0.166(4) Uani 1 1 d . . .
H18A H 0.0475 0.3566 0.2108 0.248 Uiso 1 1 d R U .
H18B H 0.0753 0.3671 0.2334 0.248 Uiso 1 1 d R U .
H18C H 0.0588 0.4271 0.1995 0.248 Uiso 1 1 d R U .
N19 N 0.09644(10) 0.2226(4) 0.2056(3) 0.138(3) Uani 1 1 d . . .
H19A H 0.0987 0.1709 0.2146 0.207 Uiso 1 1 d R U .
H19B H 0.1087 0.2375 0.1973 0.207 Uiso 1 1 d R U .
H19C H 0.0810 0.2288 0.1806 0.207 Uiso 1 1 d R U .
N20 N 0.14612(13) 0.3248(3) 0.2090(3) 0.133(3) Uani 1 1 d . . .
H20A H 0.1376 0.3407 0.2254 0.199 Uiso 1 1 d R U .
H20B H 0.1488 0.2718 0.2125 0.199 Uiso 1 1 d R U .
H20C H 0.1369 0.3364 0.1778 0.199 Uiso 1 1 d R U .
N21 N 0.17314(8) 0.1484(2) 0.24208(13) 0.0554(10) Uani 1 1 d . . .
H21A H 0.1743 0.1987 0.2531 0.083 Uiso 1 1 d R U .
H21B H 0.1878 0.1221 0.2597 0.083 Uiso 1 1 d R U .
H21C H 0.1600 0.1232 0.2441 0.083 Uiso 1 1 d R U .
N22 N 0.21366(7) 0.0622(2) 0.18649(14) 0.0511(10) Uani 1 1 d . . .
H22A H 0.2095 0.0804 0.1568 0.077 Uiso 1 1 d R U .
H22B H 0.2149 0.1036 0.2058 0.077 Uiso 1 1 d R U .
H22C H 0.2015 0.0282 0.1857 0.077 Uiso 1 1 d R U .
N23 N 0.12396(13) 0.4551(4) 0.2690(3) 0.121(2) Uani 1 1 d . . .
H23D H 0.1292 0.4704 0.2996 0.181 Uiso 1 1 d R U .
H23E H 0.1251 0.4967 0.2518 0.181 Uiso 1 1 d R U .
H23F H 0.1339 0.4150 0.2679 0.181 Uiso 1 1 d R U .
N24 N 0.11382(14) 0.5938(5) 0.3388(2) 0.138(3) Uani 1 1 d . . .
H24D H 0.1085 0.6009 0.3072 0.207 Uiso 1 1 d R U .
H24E H 0.1137 0.5414 0.3451 0.207 Uiso 1 1 d R U .
H24F H 0.1033 0.6202 0.3482 0.207 Uiso 1 1 d R U .
N25 N 0.05621(17) 0.5121(5) 0.3307(3) 0.160(3) Uani 1 1 d . . .
H25A H 0.0486 0.5106 0.3503 0.239 Uiso 1 1 d R U .
H25B H 0.0568 0.4625 0.3200 0.239 Uiso 1 1 d R U .
H25C H 0.0472 0.5442 0.3056 0.239 Uiso 1 1 d R U .
N26 N 0.05580(17) 0.6955(4) 0.2886(3) 0.140(3) Uani 1 1 d . . .
H26D H 0.0513 0.6688 0.3088 0.210 Uiso 1 1 d R U .
H26E H 0.0686 0.6695 0.2859 0.210 Uiso 1 1 d R U .
H26F H 0.0423 0.6988 0.2597 0.210 Uiso 1 1 d R U .
N27 N 0.06527(12) 0.5830(3) 0.2014(2) 0.1031(19) Uani 1 1 d . . .
H27D H 0.0819 0.5878 0.2084 0.155 Uiso 1 1 d R U .
H27E H 0.0564 0.5678 0.1708 0.155 Uiso 1 1 d R U .
H27F H 0.0635 0.5461 0.2207 0.155 Uiso 1 1 d R U .
N28 N 0.02228(8) 0.7524(4) 0.13022(19) 0.0852(16) Uani 1 1 d . . .
H28C H 0.0240 0.7025 0.1212 0.128 Uiso 1 1 d R U .
H28D H 0.0242 0.7879 0.1104 0.128 Uiso 1 1 d R U .
H28E H 0.0343 0.7610 0.1603 0.128 Uiso 1 1 d R U .
N29 N -0.00291(14) 0.6619(7) 0.1901(3) 0.178(4) Uani 1 1 d . . .
H29C H 0.0113 0.6574 0.2179 0.266 Uiso 1 1 d R U .
H29D H -0.0041 0.7121 0.1789 0.266 Uiso 1 1 d R U .
H29E H -0.0167 0.6506 0.1947 0.266 Uiso 1 1 d R U .
N30 N 0.12448(9) 0.8059(3) 0.38145(16) 0.0789(14) Uani 1 1 d . . .
H30C H 0.1232 0.8329 0.3555 0.118 Uiso 1 1 d R U .
H30D H 0.1346 0.8332 0.4080 0.118 Uiso 1 1 d R U .
H30E H 0.1313 0.7574 0.3821 0.118 Uiso 1 1 d R U .
N31 N 0.15175(14) 0.8410(3) 0.4949(2) 0.112(2) Uani 1 1 d . . .
H31C H 0.1601 0.8818 0.4894 0.168 Uiso 1 1 d R U .
H31D H 0.1576 0.7944 0.4891 0.168 Uiso 1 1 d R U .
H31E H 0.1349 0.8455 0.4756 0.168 Uiso 1 1 d R U .
N32 N -0.00122(19) 0.5248(7) 0.3952(4) 0.204(4) Uani 1 1 d . U .
H32C H 0.0027 0.4753 0.3892 0.307 Uiso 1 1 d R U .
H32D H 0.0099 0.5396 0.4249 0.307 Uiso 1 1 d R U .
H32E H -0.0172 0.5250 0.3929 0.307 Uiso 1 1 d R U .
N33 N 0.0130(3) 0.4620(10) 0.2348(6) 0.159(6) Uani 0.5 1 d . U P
H33C H 0.0020 0.5029 0.2224 0.238 Uiso 0.5 1 d R U P
H33D H 0.0046 0.4194 0.2383 0.238 Uiso 0.5 1 d R U P
H33E H 0.0199 0.4495 0.2150 0.238 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'
Cu Cu 0.3201 1.2651 '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
Sn5 Sn1 Sn3 100.285(18) .
Sn5 Sn1 Sn4 65.185(17) .
Sn3 Sn1 Sn4 65.545(12) .
Sn5 Sn1 Sn2 67.738(18) .
Sn3 Sn1 Sn2 64.669(11) .
Sn4 Sn1 Sn2 100.403(15) .
Sn6 Sn2 Sn7 62.737(14) .
Sn6 Sn2 Sn1 108.72(2) .
Sn7 Sn2 Sn1 110.723(15) .
Sn6 Sn2 Sn3 101.438(15) .
Sn7 Sn2 Sn3 58.310(18) .
Sn1 Sn2 Sn3 57.415(12) .
Sn6 Sn2 Sn5 57.312(16) .
Sn7 Sn2 Sn5 101.041(18) .
Sn1 Sn2 Sn5 55.440(11) .
Sn3 Sn2 Sn5 88.686(16) .
Sn1 Sn3 Sn8 109.854(12) .
Sn1 Sn3 Sn7 110.208(14) .
Sn8 Sn3 Sn7 62.226(14) .
Sn1 Sn3 Sn2 57.917(18) .
Sn8 Sn3 Sn2 101.247(14) .
Sn7 Sn3 Sn2 57.243(11) .
Sn1 Sn3 Sn4 57.369(13) .
Sn8 Sn3 Sn4 57.560(16) .
Sn7 Sn3 Sn4 101.902(14) .
Sn2 Sn3 Sn4 91.364(17) .
Sn1 Sn4 Sn9 108.787(16) .
Sn1 Sn4 Sn8 109.396(14) .
Sn9 Sn4 Sn8 62.075(17) .
Sn1 Sn4 Sn5 56.788(11) .
Sn9 Sn4 Sn5 57.031(12) .
Sn8 Sn4 Sn5 101.01(2) .
Sn1 Sn4 Sn3 57.086(17) .
Sn9 Sn4 Sn3 100.649(17) .
Sn8 Sn4 Sn3 57.340(13) .
Sn5 Sn4 Sn3 90.104(16) .
Sn1 Sn5 Sn9 110.88(2) .
Sn1 Sn5 Sn6 108.210(18) .
Sn9 Sn5 Sn6 62.764(13) .
Sn1 Sn5 Sn4 58.027(15) .
Sn9 Sn5 Sn4 58.093(15) .
Sn6 Sn5 Sn4 101.349(17) .
Sn1 Sn5 Sn2 56.822(16) .
Sn9 Sn5 Sn2 100.17(2) .
Sn6 Sn5 Sn2 55.381(12) .
Sn4 Sn5 Sn2 89.841(16) .
Cu Sn6 Sn2 110.242(17) .
Cu Sn6 Sn5 109.026(15) .
Sn2 Sn6 Sn5 67.307(16) .
Cu Sn6 Sn7 55.812(19) .
Sn2 Sn6 Sn7 59.015(10) .
Sn5 Sn6 Sn7 105.392(13) .
Cu Sn6 Sn9 55.483(13) .
Sn2 Sn6 Sn9 105.02(2) .
Sn5 Sn6 Sn9 57.700(13) .
Sn7 Sn6 Sn9 90.476(14) .
Cu Sn6 Sn8 37.294(14) .
Sn2 Sn6 Sn8 79.138(14) .
Sn5 Sn6 Sn8 78.477(16) .
Sn7 Sn6 Sn8 45.346(13) .
Sn9 Sn6 Sn8 45.136(8) .
Cu Sn7 Sn2 109.088(17) .
Cu Sn7 Sn3 109.195(17) .
Sn2 Sn7 Sn3 64.447(13) .
Cu Sn7 Sn6 55.323(12) .
Sn2 Sn7 Sn6 58.248(17) .
Sn3 Sn7 Sn6 102.604(10) .
Cu Sn7 Sn8 55.710(18) .
Sn2 Sn7 Sn8 103.797(16) .
Sn3 Sn7 Sn8 58.639(16) .
Sn6 Sn7 Sn8 89.645(14) .
Cu Sn7 Sn9 36.490(14) .
Sn2 Sn7 Sn9 78.864(18) .
Sn3 Sn7 Sn9 78.060(14) .
Sn6 Sn7 Sn9 45.021(8) .
Sn8 Sn7 Sn9 44.630(13) .
Cu Sn8 Sn3 109.331(17) .
Cu Sn8 Sn4 109.70(2) .
Sn3 Sn8 Sn4 65.100(13) .
Cu Sn8 Sn9 55.534(13) .
Sn3 Sn8 Sn9 103.812(14) .
Sn4 Sn8 Sn9 58.846(16) .
Cu Sn8 Sn7 55.360(16) .
Sn3 Sn8 Sn7 59.135(19) .
Sn4 Sn8 Sn7 105.051(15) .
Sn9 Sn8 Sn7 90.537(14) .
Cu Sn8 Sn6 36.859(11) .
Sn3 Sn8 Sn6 78.155(13) .
Sn4 Sn8 Sn6 79.137(19) .
Sn9 Sn8 Sn6 45.534(14) .
Sn7 Sn8 Sn6 45.009(8) .
Cu Sn9 Sn5 110.241(19) .
Cu Sn9 Sn4 110.19(2) .
Sn5 Sn9 Sn4 64.875(15) .
Cu Sn9 Sn8 55.839(16) .
Sn5 Sn9 Sn8 104.417(19) .
Sn4 Sn9 Sn8 59.079(9) .
Cu Sn9 Sn6 54.953(15) .
Sn5 Sn9 Sn6 59.536(16) .
Sn4 Sn9 Sn6 103.786(19) .
Sn8 Sn9 Sn6 89.330(14) .
Cu Sn9 Sn7 36.467(12) .
Sn5 Sn9 Sn7 79.918(19) .
Sn4 Sn9 Sn7 79.380(16) .
Sn8 Sn9 Sn7 44.833(8) .
Sn6 Sn9 Sn7 44.503(13) .
C1 Cu Sn6 126.60(10) .
C1 Cu Sn7 126.41(11) .
Sn6 Cu Sn7 68.865(18) .
C1 Cu Sn9 126.55(11) .
Sn6 Cu Sn9 69.564(18) .
Sn7 Cu Sn9 107.043(19) .
C1 Cu Sn8 127.55(10) .
Sn6 Cu Sn8 105.846(19) .
Sn7 Cu Sn8 68.930(16) .
Sn9 Cu Sn8 68.63(2) .
C1 N1 C3 112.2(3) .
C1 N1 C4 126.3(3) .
C3 N1 C4 121.5(3) .
N1 C1 N2 102.5(3) .
N1 C1 Cu 128.9(2) .
N2 C1 Cu 128.6(3) .
C1 N2 C2 111.6(3) .
C1 N2 C16 125.6(3) .
C2 N2 C16 122.8(3) .
C3 C2 N2 107.2(3) .
C3 C2 H2 126.4 .
N2 C2 H2 126.4 .
C2 C3 N1 106.5(3) .
C2 C3 H3 126.7 .
N1 C3 H3 126.7 .
C5 C4 C9 123.2(3) .
C5 C4 N1 118.3(3) .
C9 C4 N1 118.3(3) .
C4 C5 C6 116.6(4) .
C4 C5 C10 121.1(3) .
C6 C5 C10 122.2(3) .
C7 C6 C5 121.7(4) .
C7 C6 H6 119.1 .
C5 C6 H6 119.1 .
C8 C7 C6 120.1(4) .
C8 C7 H7 119.9 .
C6 C7 H7 119.9 .
C7 C8 C9 120.6(4) .
C7 C8 H8 119.7 .
C9 C8 H8 119.7 .
C8 C9 C4 117.7(4) .
C8 C9 C13 120.0(4) .
C4 C9 C13 122.3(3) .
C11 C10 C5 114.3(4) .
C11 C10 C12 109.6(4) .
C5 C10 C12 111.1(3) .
C11 C10 H10 107.1 .
C5 C10 H10 107.1 .
C12 C10 H10 107.1 .
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 .
C15 C13 C9 111.0(4) .
C15 C13 C14 109.2(4) .
C9 C13 C14 113.7(4) .
C15 C13 H13 107.6 .
C9 C13 H13 107.6 .
C14 C13 H13 107.6 .
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 122.7(3) .
C21 C16 N2 118.2(3) .
C17 C16 N2 119.0(3) .
C16 C17 C18 117.7(4) .
C16 C17 C22 122.2(3) .
C18 C17 C22 120.1(4) .
C19 C18 C17 120.8(4) .
C19 C18 H18 119.6 .
C17 C18 H18 119.6 .
C18 C19 C20 120.2(4) .
C18 C19 H19 119.9 .
C20 C19 H19 119.9 .
C19 C20 C21 121.8(4) .
C19 C20 H20 119.1 .
C21 C20 H20 119.1 .
C16 C21 C20 116.8(4) .
C16 C21 C25 121.2(3) .
C20 C21 C25 122.1(4) .
C17 C22 C23 112.3(4) .
C17 C22 C24 110.1(4) .
C23 C22 C24 110.2(4) .
C17 C22 H22 108.1 .
C23 C22 H22 108.1 .
C24 C22 H22 108.1 .
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 .
C27 C25 C21 113.9(3) .
C27 C25 C26 109.6(3) .
C21 C25 C26 111.4(3) .
C27 C25 H25 107.2 .
C21 C25 H25 107.2 .
C26 C25 H25 107.2 .
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 101.76(10) .
O5 K1 O3 127.47(9) .
O4 K1 O3 60.85(8) .
O5 K1 O2 133.25(9) .
O4 K1 O2 118.19(9) .
O3 K1 O2 94.43(8) .
O5 K1 O6 59.75(10) .
O4 K1 O6 141.49(9) .
O3 K1 O6 101.75(9) .
O2 K1 O6 95.92(8) .
O5 K1 O1 98.08(9) .
O4 K1 O1 93.66(9) .
O3 K1 O1 129.87(8) .
O2 K1 O1 58.41(8) .
O6 K1 O1 120.77(8) .
O5 K1 N3 60.36(11) .
O4 K1 N3 60.20(9) .
O3 K1 N3 120.56(10) .
O2 K1 N3 119.30(9) .
O6 K1 N3 119.51(10) .
O1 K1 N3 61.16(9) .
O5 K1 N4 119.77(10) .
O4 K1 N4 121.23(9) .
O3 K1 N4 61.04(9) .
O2 K1 N4 59.08(8) .
O6 K1 N4 60.36(9) .
O1 K1 N4 117.12(9) .
N3 K1 N4 178.10(10) .
C28 N3 C40 110.1(4) .
C28 N3 C39 110.6(4) .
C40 N3 C39 108.8(4) .
C28 N3 K1 108.8(3) .
C40 N3 K1 108.9(3) .
C39 N3 K1 109.7(3) .
C45 N4 C33 109.1(3) .
C45 N4 C34 109.9(3) .
C33 N4 C34 110.1(3) .
C45 N4 K1 109.9(2) .
C33 N4 K1 111.2(2) .
C34 N4 K1 106.7(2) .
C29 O1 C30 112.4(3) .
C29 O1 K1 112.4(2) .
C30 O1 K1 114.2(2) .
C31 O2 C32 110.9(3) .
C31 O2 K1 118.2(2) .
C32 O2 K1 118.8(2) .
C36 O3 C35 111.7(3) .
C36 O3 K1 110.5(2) .
C35 O3 K1 117.1(2) .
C37 O4 C38 112.1(3) .
C37 O4 K1 115.4(2) .
C38 O4 K1 111.4(2) .
C41 O5 C42 112.6(4) .
C41 O5 K1 117.9(3) .
C42 O5 K1 118.7(3) .
C44 O6 C43 110.5(4) .
C44 O6 K1 114.5(2) .
C43 O6 K1 110.0(3) .
N3 C28 C29 114.1(4) .
N3 C28 H28A 108.7 .
C29 C28 H28A 108.7 .
N3 C28 H28B 108.7 .
C29 C28 H28B 108.7 .
H28A C28 H28B 107.6 .
O1 C29 C28 110.0(4) .
O1 C29 H29A 109.7 .
C28 C29 H29A 109.7 .
O1 C29 H29B 109.7 .
C28 C29 H29B 109.7 .
H29A C29 H29B 108.2 .
O1 C30 C31 110.5(3) .
O1 C30 H30A 109.6 .
C31 C30 H30A 109.6 .
O1 C30 H30B 109.6 .
C31 C30 H30B 109.6 .
H30A C30 H30B 108.1 .
O2 C31 C30 108.9(3) .
O2 C31 H31A 109.9 .
C30 C31 H31A 109.9 .
O2 C31 H31B 109.9 .
C30 C31 H31B 109.9 .
H31A C31 H31B 108.3 .
O2 C32 C33 108.5(3) .
O2 C32 H32A 110.0 .
C33 C32 H32A 110.0 .
O2 C32 H32B 110.0 .
C33 C32 H32B 110.0 .
H32A C32 H32B 108.4 .
N4 C33 C32 114.2(3) .
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 113.6(4) .
N4 C34 H34A 108.8 .
C35 C34 H34A 108.8 .
N4 C34 H34B 108.8 .
C35 C34 H34B 108.8 .
H34A C34 H34B 107.7 .
O3 C35 C34 109.6(3) .
O3 C35 H35A 109.7 .
C34 C35 H35A 109.7 .
O3 C35 H35B 109.7 .
C34 C35 H35B 109.7 .
H35A C35 H35B 108.2 .
O3 C36 C37 109.4(3) .
O3 C36 H36A 109.8 .
C37 C36 H36A 109.8 .
O3 C36 H36B 109.8 .
C37 C36 H36B 109.8 .
H36A C36 H36B 108.2 .
O4 C37 C36 108.5(3) .
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 106.8(4) .
O4 C38 H38A 110.4 .
C39 C38 H38A 110.4 .
O4 C38 H38B 110.4 .
C39 C38 H38B 110.4 .
H38A C38 H38B 108.6 .
N3 C39 C38 112.5(4) .
N3 C39 H39A 109.1 .
C38 C39 H39A 109.1 .
N3 C39 H39B 109.1 .
C38 C39 H39B 109.1 .
H39A C39 H39B 107.8 .
N3 C40 C41 114.7(4) .
N3 C40 H40A 108.6 .
C41 C40 H40A 108.6 .
N3 C40 H40B 108.6 .
C41 C40 H40B 108.6 .
H40A C40 H40B 107.6 .
O5 C41 C40 109.5(4) .
O5 C41 H41A 109.8 .
C40 C41 H41A 109.8 .
O5 C41 H41B 109.8 .
C40 C41 H41B 109.8 .
H41A C41 H41B 108.2 .
O5 C42 C43 110.1(4) .
O5 C42 H42A 109.6 .
C43 C42 H42A 109.6 .
O5 C42 H42B 109.6 .
C43 C42 H42B 109.6 .
H42A C42 H42B 108.2 .
O6 C43 C42 110.5(4) .
O6 C43 H43A 109.5 .
C42 C43 H43A 109.5 .
O6 C43 H43B 109.5 .
C42 C43 H43B 109.5 .
H43A C43 H43B 108.1 .
O6 C44 C45 110.2(4) .
O6 C44 H44A 109.6 .
C45 C44 H44A 109.6 .
O6 C44 H44B 109.6 .
C45 C44 H44B 109.6 .
H44A C44 H44B 108.1 .
N4 C45 C44 113.9(4) .
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 95.06(10) .
O11 K2 O12 61.18(8) .
O10 K2 O12 134.55(9) .
O11 K2 O7 99.79(9) .
O10 K2 O7 97.46(10) .
O12 K2 O7 123.07(10) .
O11 K2 O9 117.10(9) .
O10 K2 O9 61.24(11) .
O12 K2 O9 93.95(9) .
O7 K2 O9 137.70(10) .
O11 K2 O8 139.73(10) .
O10 K2 O8 120.33(11) .
O12 K2 O8 99.09(11) .
O7 K2 O8 59.87(10) .
O9 K2 O8 97.79(9) .
O11 K2 N5 60.71(11) .
O10 K2 N5 59.74(12) .
O12 K2 N5 121.11(11) .
O7 K2 N5 60.18(11) .
O9 K2 N5 120.19(11) .
O8 K2 N5 119.22(12) .
O11 K2 N6 119.86(10) .
O10 K2 N6 119.96(11) .
O12 K2 N6 59.47(10) .
O7 K2 N6 119.55(11) .
O9 K2 N6 59.60(10) .
O8 K2 N6 60.43(11) .
N5 K2 N6 179.43(12) .
C58 N5 C57 109.4(5) .
C58 N5 C46 110.5(4) .
C57 N5 C46 109.5(4) .
C58 N5 K2 108.4(3) .
C57 N5 K2 109.9(4) .
C46 N5 K2 109.0(3) .
C63 N6 C51 110.0(4) .
C63 N6 C52 110.6(4) .
C51 N6 C52 110.1(4) .
C63 N6 K2 108.8(2) .
C51 N6 K2 108.1(3) .
C52 N6 K2 109.3(3) .
C48 O7 C47 111.5(5) .
C48 O7 K2 114.5(3) .
C47 O7 K2 117.9(3) .
C50 O8 C49 109.7(5) .
C50 O8 K2 114.2(3) .
C49 O8 K2 113.9(3) .
C53 O9 C54 110.7(4) .
C53 O9 K2 116.3(3) .
C54 O9 K2 112.5(3) .
C56 O10 C55 110.9(4) .
C56 O10 K2 120.0(3) .
C55 O10 K2 113.4(3) .
C60 O11 C59 111.5(3) .
C60 O11 K2 113.8(2) .
C59 O11 K2 116.1(3) .
C61 O12 C62 111.3(3) .
C61 O12 K2 112.4(2) .
C62 O12 K2 118.9(2) .
N5 C46 C47 114.1(5) .
N5 C46 H46A 108.7 .
C47 C46 H46A 108.7 .
N5 C46 H46B 108.7 .
C47 C46 H46B 108.7 .
H46A C46 H46B 107.6 .
O7 C47 C46 108.4(4) .
O7 C47 H47A 110.0 .
C46 C47 H47A 110.0 .
O7 C47 H47B 110.0 .
C46 C47 H47B 110.0 .
H47A C47 H47B 108.4 .
O7 C48 C49 109.9(5) .
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 108.9(5) .
O8 C49 H49A 109.9 .
C48 C49 H49A 109.9 .
O8 C49 H49B 109.9 .
C48 C49 H49B 109.9 .
H49A C49 H49B 108.3 .
O8 C50 C51 109.5(4) .
O8 C50 H50A 109.8 .
C51 C50 H50A 109.8 .
O8 C50 H50B 109.8 .
C51 C50 H50B 109.8 .
H50A C50 H50B 108.2 .
N6 C51 C50 113.2(4) .
N6 C51 H51A 108.9 .
C50 C51 H51A 108.9 .
N6 C51 H51B 108.9 .
C50 C51 H51B 108.9 .
H51A C51 H51B 107.8 .
N6 C52 C53 113.3(4) .
N6 C52 H52A 108.9 .
C53 C52 H52A 108.9 .
N6 C52 H52B 108.9 .
C53 C52 H52B 108.9 .
H52A C52 H52B 107.7 .
O9 C53 C52 109.3(4) .
O9 C53 H53A 109.8 .
C52 C53 H53A 109.8 .
O9 C53 H53B 109.8 .
C52 C53 H53B 109.8 .
H53A C53 H53B 108.3 .
O9 C54 C55 110.5(4) .
O9 C54 H54A 109.5 .
C55 C54 H54A 109.5 .
O9 C54 H54B 109.5 .
C55 C54 H54B 109.5 .
H54A C54 H54B 108.1 .
O10 C55 C54 110.4(4) .
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 110.0(5) .
O10 C56 H56A 109.7 .
C57 C56 H56A 109.7 .
O10 C56 H56B 109.7 .
C57 C56 H56B 109.7 .
H56A C56 H56B 108.2 .
N5 C57 C56 113.5(4) .
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 .
N5 C58 C59 113.7(4) .
N5 C58 H58A 108.8 .
C59 C58 H58A 108.8 .
N5 C58 H58B 108.8 .
C59 C58 H58B 108.8 .
H58A C58 H58B 107.7 .
O11 C59 C58 109.8(4) .
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 110.1(4) .
O11 C60 H60A 109.6 .
C61 C60 H60A 109.6 .
O11 C60 H60B 109.6 .
C61 C60 H60B 109.6 .
H60A C60 H60B 108.1 .
O12 C61 C60 109.2(3) .
O12 C61 H61A 109.8 .
C60 C61 H61A 109.8 .
O12 C61 H61B 109.8 .
C60 C61 H61B 109.8 .
H61A C61 H61B 108.3 .
O12 C62 C63 108.5(4) .
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(4) .
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 O16 60.76(8) .
O15 K3 O18 93.64(9) .
O16 K3 O18 115.93(9) .
O15 K3 O13 120.45(9) .
O16 K3 O13 97.58(9) .
O18 K3 O13 141.39(8) .
O15 K3 O17 130.82(8) .
O16 K3 O17 93.36(9) .
O18 K3 O17 58.92(8) .
O13 K3 O17 102.79(8) .
O15 K3 O14 96.98(8) .
O16 K3 O14 135.43(9) .
O18 K3 O14 102.67(8) .
O13 K3 O14 58.82(8) .
O17 K3 O14 126.69(8) .
O15 K3 N7 120.46(9) .
O16 K3 N7 60.29(8) .
O18 K3 N7 118.77(9) .
O13 K3 N7 61.14(9) .
O17 K3 N7 60.41(8) .
O14 K3 N7 119.31(9) .
O15 K3 N8 59.64(8) .
O16 K3 N8 119.80(9) .
O18 K3 N8 61.10(9) .
O13 K3 N8 118.92(9) .
O17 K3 N8 119.44(9) .
O14 K3 N8 60.73(8) .
N7 K3 N8 179.85(10) .
O15 K3 N9 149.76(13) .
O16 K3 N9 149.16(13) .
O18 K3 N9 70.24(11) .
O13 K3 N9 71.16(11) .
O17 K3 N9 62.95(7) .
O14 K3 N9 63.74(7) .
N7 K3 N9 89.76(13) .
N8 K3 N9 90.14(13) .
C75 N7 C64 109.3(3) .
C75 N7 C76 109.3(3) .
C64 N7 C76 110.5(3) .
C75 N7 K3 110.1(2) .
C64 N7 K3 109.0(2) .
C76 N7 K3 108.7(2) .
C70 N8 C81 110.8(3) .
C70 N8 C69 108.7(3) .
C81 N8 C69 110.1(3) .
C70 N8 K3 109.9(2) .
C81 N8 K3 109.0(2) .
C69 N8 K3 108.3(2) .
C65 O13 C66 111.6(3) .
C65 O13 K3 113.3(2) .
C66 O13 K3 116.8(2) .
C68 O14 C67 110.9(3) .
C68 O14 K3 115.8(2) .
C67 O14 K3 114.8(2) .
C71 O15 C72 110.9(3) .
C71 O15 K3 119.6(2) .
C72 O15 K3 114.9(2) .
C74 O16 C73 110.5(3) .
C74 O16 K3 115.2(2) .
C73 O16 K3 112.7(2) .
C77 O17 C78 111.3(3) .
C77 O17 K3 117.6(2) .
C78 O17 K3 114.6(2) .
C80 O18 C79 111.5(3) .
C80 O18 K3 112.9(2) .
C79 O18 K3 116.8(2) .
N7 C64 C65 114.1(3) .
N7 C64 H64A 108.7 .
C65 C64 H64A 108.7 .
N7 C64 H64B 108.7 .
C65 C64 H64B 108.7 .
H64A C64 H64B 107.6 .
O13 C65 C64 109.4(3) .
O13 C65 H65A 109.8 .
C64 C65 H65A 109.8 .
O13 C65 H65B 109.8 .
C64 C65 H65B 109.8 .
H65A C65 H65B 108.2 .
O13 C66 C67 109.5(3) .
O13 C66 H66A 109.8 .
C67 C66 H66A 109.8 .
O13 C66 H66B 109.8 .
C67 C66 H66B 109.8 .
H66A C66 H66B 108.2 .
O14 C67 C66 108.7(3) .
O14 C67 H67A 110.0 .
C66 C67 H67A 110.0 .
O14 C67 H67B 110.0 .
C66 C67 H67B 110.0 .
H67A C67 H67B 108.3 .
O14 C68 C69 109.4(3) .
O14 C68 H68A 109.8 .
C69 C68 H68A 109.8 .
O14 C68 H68B 109.8 .
C69 C68 H68B 109.8 .
H68A C68 H68B 108.2 .
N8 C69 C68 114.8(3) .
N8 C69 H69A 108.6 .
C68 C69 H69A 108.6 .
N8 C69 H69B 108.6 .
C68 C69 H69B 108.6 .
H69A C69 H69B 107.5 .
N8 C70 C71 112.9(3) .
N8 C70 H70A 109.0 .
C71 C70 H70A 109.0 .
N8 C70 H70B 109.0 .
C71 C70 H70B 109.0 .
H70A C70 H70B 107.8 .
O15 C71 C70 108.5(3) .
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 109.2(3) .
O15 C72 H72A 109.8 .
C73 C72 H72A 109.8 .
O15 C72 H72B 109.8 .
C73 C72 H72B 109.8 .
H72A C72 H72B 108.3 .
O16 C73 C72 109.8(4) .
O16 C73 H73A 109.7 .
C72 C73 H73A 109.7 .
O16 C73 H73B 109.7 .
C72 C73 H73B 109.7 .
H73A C73 H73B 108.2 .
O16 C74 C75 108.6(4) .
O16 C74 H74A 110.0 .
C75 C74 H74A 110.0 .
O16 C74 H74B 110.0 .
C75 C74 H74B 110.0 .
H74A C74 H74B 108.3 .
N7 C75 C74 112.9(4) .
N7 C75 H75A 109.0 .
C74 C75 H75A 109.0 .
N7 C75 H75B 109.0 .
C74 C75 H75B 109.0 .
H75A C75 H75B 107.8 .
N7 C76 C77 114.9(3) .
N7 C76 H76A 108.5 .
C77 C76 H76A 108.5 .
N7 C76 H76B 108.5 .
C77 C76 H76B 108.5 .
H76A C76 H76B 107.5 .
O17 C77 C76 109.0(3) .
O17 C77 H77A 109.9 .
C76 C77 H77A 109.9 .
O17 C77 H77B 109.9 .
C76 C77 H77B 109.9 .
H77A C77 H77B 108.3 .
O17 C78 C79 109.1(3) .
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 109.3(3) .
O18 C79 H79A 109.8 .
C78 C79 H79A 109.8 .
O18 C79 H79B 109.8 .
C78 C79 H79B 109.8 .
H79A C79 H79B 108.3 .
O18 C80 C81 109.0(3) .
O18 C80 H80A 109.9 .
C81 C80 H80A 109.9 .
O18 C80 H80B 109.9 .
C81 C80 H80B 109.9 .
H80A C80 H80B 108.3 .
N8 C81 C80 114.9(3) .
N8 C81 H81A 108.5 .
C80 C81 H81A 108.5 .
N8 C81 H81B 108.5 .
C80 C81 H81B 108.5 .
H81A C81 H81B 107.5 .
K3 N9 K3 178.1(2) 2
K3 N9 H9D 72.2 2
K3 N9 H9D 109.5 .
K3 N9 H9E 70.5 2
K3 N9 H9E 109.5 .
H9D N9 H9E 109.5 .
K3 N9 H9F 69.0 2
K3 N9 H9F 109.4 .
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 109.4 .
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 2.9939(7) .
Sn1 Sn3 2.9773(7) .
Sn1 Sn4 2.9868(7) .
Sn1 Sn5 2.9458(6) .
Sn2 Sn3 3.1938(6) .
Sn3 Sn4 3.2284(7) .
Sn4 Sn5 3.1959(7) .
Sn2 Sn5 3.3104(7) .
Sn2 Sn6 2.9529(7) .
Sn2 Sn7 2.9771(6) .
Sn3 Sn7 3.0122(8) .
Sn3 Sn8 2.9965(8) .
Sn4 Sn8 3.0039(6) .
Sn4 Sn9 2.9965(7) .
Sn5 Sn9 2.9614(6) .
Sn5 Sn6 3.0199(7) .
Sn6 Sn7 3.0868(7) .
Sn7 Sn8 3.1049(6) .
Sn8 Sn9 3.0938(7) .
Sn6 Sn9 3.1151(6) .
Sn6 Sn8 4.3647(8) .
Sn7 Sn9 4.4037(8) .
Sn6 Cu 2.7216(7) .
Sn7 Cu 2.7376(8) .
Sn8 Cu 2.7491(7) .
Sn9 Cu 2.7391(6) .
Cu C1 1.979(3) .
N1 C1 1.385(5) .
N1 C3 1.402(4) .
N1 C4 1.461(4) .
C1 N2 1.388(4) .
N2 C2 1.404(4) .
N2 C16 1.460(5) .
C2 C3 1.349(5) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.401(5) .
C4 C9 1.421(5) .
C5 C6 1.409(6) .
C5 C10 1.544(6) .
C6 C7 1.406(6) .
C6 H6 0.9500 .
C7 C8 1.389(6) .
C7 H7 0.9500 .
C8 C9 1.409(5) .
C8 H8 0.9500 .
C9 C13 1.534(6) .
C10 C11 1.526(6) .
C10 C12 1.547(6) .
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 1.512(7) .
C13 C14 1.558(6) .
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 1.403(5) .
C16 C17 1.418(5) .
C17 C18 1.419(6) .
C17 C22 1.526(6) .
C18 C19 1.376(6) .
C18 H18 0.9500 .
C19 C20 1.398(6) .
C19 H19 0.9500 .
C20 C21 1.414(5) .
C20 H20 0.9500 .
C21 C25 1.536(6) .
C22 C23 1.543(6) .
C22 C24 1.545(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 C27 1.534(5) .
C25 C26 1.552(6) .
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 2.818(3) .
K1 O4 2.835(3) .
K1 O3 2.840(3) .
K1 O2 2.900(3) .
K1 O6 2.905(3) .
K1 O1 2.916(3) .
K1 N3 3.049(4) .
K1 N4 3.059(4) .
N3 C28 1.484(6) .
N3 C40 1.487(6) .
N3 C39 1.491(6) .
N4 C45 1.487(6) .
N4 C33 1.489(5) .
N4 C34 1.490(5) .
O1 C29 1.439(5) .
O1 C30 1.451(5) .
O2 C31 1.439(5) .
O2 C32 1.442(5) .
O3 C36 1.440(5) .
O3 C35 1.448(5) .
O4 C37 1.446(5) .
O4 C38 1.462(5) .
O5 C41 1.424(6) .
O5 C42 1.430(6) .
O6 C44 1.440(6) .
O6 C43 1.446(5) .
C28 C29 1.529(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.492(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.521(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.508(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.502(6) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.512(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.509(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.481(8) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.516(7) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
K2 O11 2.822(3) .
K2 O10 2.830(3) .
K2 O12 2.862(3) .
K2 O7 2.862(3) .
K2 O9 2.867(3) .
K2 O8 2.871(3) .
K2 N5 3.054(4) .
K2 N6 3.091(4) .
N5 C58 1.479(7) .
N5 C57 1.484(7) .
N5 C46 1.487(6) .
N6 C63 1.474(7) .
N6 C51 1.477(6) .
N6 C52 1.489(6) .
O7 C48 1.433(6) .
O7 C47 1.458(7) .
O8 C50 1.434(7) .
O8 C49 1.441(6) .
O9 C53 1.421(6) .
O9 C54 1.461(6) .
O10 C56 1.436(7) .
O10 C55 1.450(6) .
O11 C60 1.431(5) .
O11 C59 1.445(5) .
O12 C61 1.440(5) .
O12 C62 1.453(5) .
C46 C47 1.514(8) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.494(11) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.524(8) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.518(8) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.476(8) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.515(8) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C59 1.500(8) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.511(7) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.510(7) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
K3 O15 2.828(3) .
K3 O16 2.856(3) .
K3 O18 2.879(3) .
K3 O13 2.880(3) .
K3 O17 2.896(3) .
K3 O14 2.901(3) .
K3 N7 3.028(3) .
K3 N8 3.034(3) .
K3 N9 3.3374(11) .
N7 C75 1.483(5) .
N7 C64 1.491(5) .
N7 C76 1.496(5) .
N8 C70 1.485(5) .
N8 C81 1.488(5) .
N8 C69 1.491(5) .
O13 C65 1.437(5) .
O13 C66 1.444(5) .
O14 C68 1.430(5) .
O14 C67 1.445(5) .
O15 C71 1.431(5) .
O15 C72 1.444(5) .
O16 C74 1.430(5) .
O16 C73 1.449(5) .
O17 C77 1.440(5) .
O17 C78 1.442(5) .
O18 C80 1.440(5) .
O18 C79 1.453(5) .
C64 C65 1.517(6) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C67 1.500(7) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.512(6) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.519(6) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C73 1.495(7) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C75 1.525(6) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 C77 1.509(6) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 C79 1.497(6) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 C81 1.517(6) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
N9 K3 3.3373(11) 2
N9 H9D 0.9100 .
N9 H9E 0.9100 .
N9 H9F 0.9100 .
N10 H10A 0.9100 .
N10 H10B 0.9096 .
N10 H10C 0.9102 .
N11 H11D 0.9099 .
N11 H11E 0.9100 .
N11 H11F 0.9099 .
N12 H12D 0.8905 .
N12 H12E 0.8899 .
N12 H12F 0.8901 .
N13 H13A 0.9101 .
N13 H13B 0.9100 .
N13 H13C 0.9100 .
N14 H14D 0.8903 .
N14 H14E 0.8901 .
N14 H14F 0.8901 .
N15 H15D 0.9100 .
N15 H15E 0.9100 .
N15 H15F 0.9100 .
N16 H16A 0.9100 .
N16 H16B 0.9100 .
N16 H16C 0.9100 .
N17 H17A 0.9100 .
N17 H17B 0.9101 .
N17 H17C 0.9100 .
N18 H18A 0.9100 .
N18 H18B 0.9100 .
N18 H18C 0.9099 .
N19 H19A 0.9100 .
N19 H19B 0.9102 .
N19 H19C 0.9099 .
N20 H20A 0.9099 .
N20 H20B 0.9100 .
N20 H20C 0.9100 .
N21 H21A 0.9100 .
N21 H21B 0.9100 .
N21 H21C 0.9100 .
N22 H22A 0.9101 .
N22 H22B 0.9100 .
N22 H22C 0.9100 .
N23 H23D 0.9096 .
N23 H23E 0.9102 .
N23 H23F 0.9101 .
N24 H24D 0.9099 .
N24 H24E 0.9101 .
N24 H24F 0.9100 .
N25 H25A 0.9099 .
N25 H25B 0.9100 .
N25 H25C 0.9100 .
N26 H26D 0.9101 .
N26 H26E 0.9100 .
N26 H26F 0.9100 .
N27 H27D 0.9100 .
N27 H27E 0.9100 .
N27 H27F 0.9100 .
N28 H28C 0.9099 .
N28 H28D 0.9100 .
N28 H28E 0.9102 .
N29 H29C 0.9100 .
N29 H29D 0.9100 .
N29 H29E 0.9099 .
N30 H30C 0.9098 .
N30 H30D 0.9099 .
N30 H30E 0.9097 .
N31 H31C 0.9100 .
N31 H31D 0.9101 .
N31 H31E 0.9101 .
N32 H32C 0.9100 .
N32 H32D 0.9101 .
N32 H32E 0.9100 .
N33 H33C 0.9100 .
N33 H33D 0.9100 .
N33 H33E 0.9099 .
