#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101694.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_8101694
loop_
_publ_author_name
'L. Yong'
'S. D. Hoffmann'
'T. F. Fässler'
_publ_section_title
;
Crystal structure of tris[([2.2.2]crypt)potassium] nonastannide ethylenediamine 
hemisolvate, [K(C₁₈H₃₆N₂O₆)]₃Sn₉ · ½C₂H₈N₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              49
_journal_page_last               52
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '[K([2.2.2]crypt)]3[Sn9](C2H8N2)0.5'
_chemical_formula_sum            'C55 H112 K3 N7 O18 Sn9'
_chemical_formula_weight         2345.03
_chemical_melting_point          ?
_chemical_name_systematic
;
tri[potassium([2.2.2]crypt)]nonastannide ethylenediamine hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.7499(3)
_cell_angle_beta                 96.5942(3)
_cell_angle_gamma                111.6478(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8163(1)
_cell_length_b                   16.1125(1)
_cell_length_c                   20.1823(1)
_cell_measurement_reflns_used    16282
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     4427.28(5)
_computing_cell_refinement       'DENZO (Nonius, 2001b)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2001a)'
_computing_data_reduction        'DENZO (Nonius, 2001b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD plate '
_diffrn_detector_area_resol_mean '18 # 9 for binned mode'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer '
_diffrn_measurement_device_type  'Nonius κ-CCD'
_diffrn_measurement_method       'phi and omega rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16285
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.691
_exptl_absorpt_correction_T_max  none
_exptl_absorpt_correction_T_min  none
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.247
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         16285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+13.1542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                13197
_reflns_number_total             16285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1422.cff
_cod_data_source_block           li_003a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101694
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9609(4) 0.7391(4) 0.0462(3) 0.0400(15) Uani 1 2 i d . . .
H1A H 0.9078 0.6917 0.0640 0.048 Uiso 1 2 i calc R . .
H1B H 0.9496 0.7271 -0.0033 0.048 Uiso 1 2 i calc R . .
C2 C 0.9559(5) 0.8286(4) 0.0647(3) 0.0424(15) Uani 1 2 i d . . .
H2A H 1.0081 0.8765 0.0466 0.051 Uiso 1 2 i calc R . .
H2B H 0.8916 0.8290 0.0453 0.051 Uiso 1 2 i calc R . .
C3 C 0.9580(5) 0.9264(4) 0.1568(3) 0.0425(15) Uani 1 2 i d . . .
H3A H 0.8923 0.9242 0.1381 0.051 Uiso 1 2 i calc R . .
H3B H 1.0081 0.9776 0.1399 0.051 Uiso 1 2 i calc R . .
C4 C 0.9705(4) 0.9377(4) 0.2299(3) 0.0391(15) Uani 1 2 i d . . .
H4A H 0.9563 0.9905 0.2448 0.047 Uiso 1 2 i calc R . .
H4B H 0.9234 0.8842 0.2465 0.047 Uiso 1 2 i calc R . .
C5 C 1.0889(4) 0.9789(4) 0.3279(3) 0.0360(14) Uani 1 2 i d . . .
H5A H 1.0408 0.9349 0.3518 0.043 Uiso 1 2 i calc R . .
H5B H 1.0825 1.0376 0.3353 0.043 Uiso 1 2 i calc R . .
C6 C 1.1906(4) 0.9872(4) 0.3547(3) 0.0373(14) Uani 1 2 i d . . .
H6A H 1.2372 1.0291 0.3287 0.045 Uiso 1 2 i calc R . .
H6B H 1.2062 1.0141 0.4018 0.045 Uiso 1 2 i calc R . .
C7 C 1.0465(5) 0.6409(4) 0.0725(3) 0.0371(14) Uani 1 2 i d . . .
H7A H 1.1130 0.6392 0.0805 0.044 Uiso 1 2 i calc R . .
H7B H 1.0151 0.6093 0.0276 0.044 Uiso 1 2 i calc R . .
C8 C 0.9878(4) 0.5912(4) 0.1243(3) 0.0400(15) Uani 1 2 i d . . .
H8A H 0.9218 0.5941 0.1180 0.048 Uiso 1 2 i calc R . .
H8B H 0.9798 0.5274 0.1191 0.048 Uiso 1 2 i calc R . .
C9 C 0.9775(4) 0.5934(4) 0.2400(3) 0.0369(14) Uani 1 2 i d . . .
H9A H 0.9496 0.5271 0.2318 0.044 Uiso 1 2 i calc R . .
H9B H 0.9226 0.6146 0.2379 0.044 Uiso 1 2 i calc R . .
C10 C 1.0383(4) 0.6214(4) 0.3081(3) 0.0335(13) Uani 1 2 i d . . .
H10A H 0.9987 0.5915 0.3426 0.040 Uiso 1 2 i calc R . .
H10B H 1.0955 0.6034 0.3094 0.040 Uiso 1 2 i calc R . .
C11 C 1.1340(5) 0.7460(4) 0.3842(3) 0.0381(14) Uani 1 2 i d . . .
H11A H 1.1964 0.7377 0.3810 0.046 Uiso 1 2 i calc R . .
H11B H 1.1023 0.7106 0.4197 0.046 Uiso 1 2 i calc R . .
C12 C 1.1538(5) 0.8439(4) 0.4009(3) 0.0382(14) Uani 1 2 i d . . .
H12A H 1.0906 0.8512 0.4025 0.046 Uiso 1 2 i calc R . .
H12B H 1.1930 0.8638 0.4459 0.046 Uiso 1 2 i calc R . .
C13 C 1.1288(4) 0.7825(4) 0.0288(3) 0.0375(14) Uani 1 2 i d . . .
H13A H 1.1257 0.8423 0.0238 0.045 Uiso 1 2 i calc R . .
H13B H 1.1100 0.7490 -0.0163 0.045 Uiso 1 2 i calc R . .
C14 C 1.2320(4) 0.7949(4) 0.0540(3) 0.0370(14) Uani 1 2 i d . . .
H14A H 1.2364 0.7356 0.0591 0.044 Uiso 1 2 i calc R . .
H14B H 1.2754 0.8247 0.0213 0.044 Uiso 1 2 i calc R . .
C15 C 1.3604(5) 0.8595(5) 0.1433(3) 0.0475(17) Uani 1 2 i d . . .
H15A H 1.4038 0.8792 0.1086 0.057 Uiso 1 2 i calc R . .
H15B H 1.3619 0.8017 0.1568 0.057 Uiso 1 2 i calc R . .
C16 C 1.3958(4) 0.9280(5) 0.2026(3) 0.0478(17) Uani 1 2 i d . . .
H16A H 1.4657 0.9404 0.2187 0.057 Uiso 1 2 i calc R . .
H16B H 1.3902 0.9847 0.1899 0.057 Uiso 1 2 i calc R . .
C17 C 1.3714(4) 0.9574(4) 0.3122(3) 0.0409(15) Uani 1 2 i d . . .
H17A H 1.3642 1.0141 0.3013 0.049 Uiso 1 2 i calc R . .
H17B H 1.4417 0.9705 0.3271 0.049 Uiso 1 2 i calc R . .
C18 C 1.3119(4) 0.9189(4) 0.3680(3) 0.0381(14) Uani 1 2 i d . . .
H18A H 1.3194 0.8620 0.3779 0.046 Uiso 1 2 i calc R . .
H18B H 1.3393 0.9613 0.4090 0.046 Uiso 1 2 i calc R . .
C19 C 1.1082(4) 0.2670(4) 0.5259(3) 0.0400(15) Uani 1 2 i d . . .
H19A H 1.0585 0.2872 0.5423 0.048 Uiso 1 2 i calc R . .
H19B H 1.0790 0.2007 0.5179 0.048 Uiso 1 2 i calc R . .
C20 C 1.1317(4) 0.3051(5) 0.4607(3) 0.0396(14) Uani 1 2 i d . . .
H20A H 1.0706 0.2902 0.4289 0.047 Uiso 1 2 i calc R . .
H20B H 1.1647 0.3713 0.4682 0.047 Uiso 1 2 i calc R . .
C21 C 1.2023(4) 0.2846(4) 0.3656(3) 0.0346(13) Uani 1 2 i d . . .
H21A H 1.2298 0.3502 0.3625 0.042 Uiso 1 2 i calc R . .
H21B H 1.1362 0.2595 0.3388 0.042 Uiso 1 2 i calc R . .
C22 C 1.2664(4) 0.2434(4) 0.3387(3) 0.0367(14) Uani 1 2 i d . . .
H22A H 1.2409 0.1785 0.3443 0.044 Uiso 1 2 i calc R . .
H22B H 1.2659 0.2503 0.2902 0.044 Uiso 1 2 i calc R . .
C23 C 1.4286(5) 0.2478(4) 0.3463(3) 0.0385(14) Uani 1 2 i d . . .
H23A H 1.4327 0.2603 0.2989 0.046 Uiso 1 2 i calc R . .
H23B H 1.4019 0.1819 0.3478 0.046 Uiso 1 2 i calc R . .
C24 C 1.5295(4) 0.2881(4) 0.3867(3) 0.0360(14) Uani 1 2 i d . . .
H24A H 1.5752 0.2690 0.3637 0.043 Uiso 1 2 i calc R . .
H24B H 1.5527 0.3543 0.3885 0.043 Uiso 1 2 i calc R . .
C25 C 1.2198(4) 0.3860(4) 0.6063(3) 0.0358(14) Uani 1 2 i d . . .
H25A H 1.1704 0.3872 0.6351 0.043 Uiso 1 2 i calc R . .
H25B H 1.2154 0.4226 0.5689 0.043 Uiso 1 2 i calc R . .
C26 C 1.3196(5) 0.4287(4) 0.6465(3) 0.0377(14) Uani 1 2 i d . . .
H26A H 1.3297 0.4899 0.6654 0.045 Uiso 1 2 i calc R . .
H26B H 1.3257 0.3930 0.6841 0.045 Uiso 1 2 i calc R . .
C27 C 1.4876(4) 0.4735(4) 0.6387(3) 0.0319(13) Uani 1 2 i d . . .
H27A H 1.4983 0.4349 0.6730 0.038 Uiso 1 2 i calc R . .
H27B H 1.4963 0.5321 0.6617 0.038 Uiso 1 2 i calc R . .
C28 C 1.5602(4) 0.4867(4) 0.5910(3) 0.0318(13) Uani 1 2 i d . . .
H28A H 1.5475 0.5229 0.5554 0.038 Uiso 1 2 i calc R . .
H28B H 1.6273 0.5195 0.6150 0.038 Uiso 1 2 i calc R . .
C29 C 1.6256(4) 0.4123(4) 0.5188(3) 0.0331(13) Uani 1 2 i d . . .
H29A H 1.6911 0.4505 0.5430 0.040 Uiso 1 2 i calc R . .
H29B H 1.6117 0.4419 0.4792 0.040 Uiso 1 2 i calc R . .
C30 C 1.6247(4) 0.3219(4) 0.4969(3) 0.0327(13) Uani 1 2 i d . . .
H30A H 1.6796 0.3300 0.4709 0.039 Uiso 1 2 i calc R . .
H30B H 1.6365 0.2926 0.5372 0.039 Uiso 1 2 i calc R . .
C31 C 1.1739(5) 0.2337(4) 0.6314(3) 0.0409(15) Uani 1 2 i d . . .
H31A H 1.1117 0.2306 0.6467 0.049 Uiso 1 2 i calc R . .
H31B H 1.2269 0.2596 0.6699 0.049 Uiso 1 2 i calc R . .
C32 C 1.1658(5) 0.1387(4) 0.6106(3) 0.0446(16) Uani 1 2 i d . . .
H32A H 1.1503 0.1016 0.6485 0.054 Uiso 1 2 i calc R . .
H32B H 1.1119 0.1113 0.5728 0.054 Uiso 1 2 i calc R . .
C33 C 1.2465(5) 0.0535(4) 0.5662(3) 0.0367(14) Uani 1 2 i d . . .
H33A H 1.2066 0.0365 0.5213 0.044 Uiso 1 2 i calc R . .
H33B H 1.2133 0.0091 0.5966 0.044 Uiso 1 2 i calc R . .
C34 C 1.3460(5) 0.0535(4) 0.5621(3) 0.0385(15) Uani 1 2 i d . . .
H34A H 1.3868 0.0731 0.6066 0.046 Uiso 1 2 i calc R . .
H34B H 1.3412 -0.0080 0.5482 0.046 Uiso 1 2 i calc R . .
C35 C 1.4909(4) 0.1250(4) 0.5156(3) 0.0318(13) Uani 1 2 i d . . .
H35A H 1.4973 0.0660 0.5158 0.038 Uiso 1 2 i calc R . .
H35B H 1.5301 0.1627 0.5568 0.038 Uiso 1 2 i calc R . .
C36 C 1.5281(4) 0.1688(4) 0.4554(3) 0.0318(13) Uani 1 2 i d . . .
H36A H 1.5945 0.1687 0.4532 0.038 Uiso 1 2 i calc R . .
H36B H 1.4847 0.1333 0.4146 0.038 Uiso 1 2 i calc R . .
C37 C 1.2859(5) 0.2907(5) 0.8388(5) 0.066(2) Uani 1 2 i d . . .
H37A H 1.2232 0.2509 0.8520 0.079 Uiso 1 2 i calc R . .
H37B H 1.2832 0.2766 0.7901 0.079 Uiso 1 2 i calc R . .
C38 C 1.2952(5) 0.3848(5) 0.8511(4) 0.063(2) Uani 1 2 i d . . .
H38A H 1.2379 0.3928 0.8262 0.075 Uiso 1 2 i calc R . .
H38B H 1.2961 0.3992 0.8995 0.075 Uiso 1 2 i calc R . .
C39 C 1.3998(5) 0.5357(5) 0.8489(4) 0.0491(17) Uani 1 2 i d . . .
H39A H 1.4142 0.5480 0.8983 0.059 Uiso 1 2 i calc R . .
H39B H 1.3401 0.5475 0.8336 0.059 Uiso 1 2 i calc R . .
C40 C 1.4820(5) 0.5944(4) 0.8188(3) 0.0435(15) Uani 1 2 i d . . .
H40A H 1.4687 0.5807 0.7695 0.052 Uiso 1 2 i calc R . .
H40B H 1.4905 0.6578 0.8293 0.052 Uiso 1 2 i calc R . .
C41 C 1.6507(5) 0.6405(5) 0.8200(6) 0.078(3) Uani 1 2 i d . . .
H41A H 1.6567 0.7029 0.8316 0.094 Uiso 1 2 i calc R . .
H41B H 1.6413 0.6293 0.7705 0.094 Uiso 1 2 i calc R . .
C42 C 1.7443(5) 0.6282(5) 0.8499(5) 0.073(3) Uani 1 2 i d . . .
H42A H 1.8019 0.6747 0.8355 0.087 Uiso 1 2 i calc R . .
H42B H 1.7513 0.6365 0.8994 0.087 Uiso 1 2 i calc R . .
C43 C 1.3613(6) 0.1837(5) 0.8510(4) 0.063(2) Uani 1 2 i d . . .
H43A H 1.2945 0.1396 0.8530 0.076 Uiso 1 2 i calc R . .
H43B H 1.4078 0.1670 0.8814 0.076 Uiso 1 2 i calc R . .
C44 C 1.3840(6) 0.1770(5) 0.7807(5) 0.076(3) Uani 1 2 i d . . .
H44A H 1.3771 0.1147 0.7675 0.091 Uiso 1 2 i calc R . .
H44B H 1.3366 0.1916 0.7495 0.091 Uiso 1 2 i calc R . .
C45 C 1.5074(9) 0.2384(6) 0.7098(4) 0.086(3) Uani 1 2 i d . . .
H45A H 1.4670 0.2634 0.6809 0.103 Uiso 1 2 i calc R . .
H45B H 1.4928 0.1762 0.6911 0.103 Uiso 1 2 i calc R . .
C46 C 1.6117(9) 0.2924(6) 0.7096(4) 0.085(3) Uani 1 2 i d . . .
H46A H 1.6524 0.2670 0.7378 0.102 Uiso 1 2 i calc R . .
H46B H 1.6276 0.2909 0.6634 0.102 Uiso 1 2 i calc R . .
C47 C 1.7308(6) 0.4370(7) 0.7297(4) 0.069(3) Uani 1 2 i d . . .
H47A H 1.7414 0.4367 0.6822 0.083 Uiso 1 2 i calc R . .
H47B H 1.7763 0.4137 0.7548 0.083 Uiso 1 2 i calc R . .
C48 C 1.7514(5) 0.5310(6) 0.7579(4) 0.062(2) Uani 1 2 i d . . .
H48A H 1.8186 0.5698 0.7511 0.075 Uiso 1 2 i calc R . .
H48B H 1.7051 0.5534 0.7327 0.075 Uiso 1 2 i calc R . .
C49 C 1.3643(6) 0.2760(6) 0.9481(4) 0.065(2) Uani 1 2 i d . . .
H49A H 1.3584 0.3331 0.9626 0.079 Uiso 1 2 i calc R . .
H49B H 1.3049 0.2264 0.9574 0.079 Uiso 1 2 i calc R . .
C50 C 1.4506(6) 0.2703(6) 0.9886(4) 0.071(2) Uani 1 2 i d . . .
H50A H 1.4426 0.2728 1.0366 0.085 Uiso 1 2 i calc R . .
H50B H 1.4557 0.2122 0.9760 0.085 Uiso 1 2 i calc R . .
C51 C 1.6210(5) 0.3283(5) 1.0088(3) 0.0453(17) Uani 1 2 i d . . .
H51A H 1.6273 0.2762 0.9846 0.054 Uiso 1 2 i calc R . .
H51B H 1.6143 0.3156 1.0558 0.054 Uiso 1 2 i calc R . .
C52 C 1.7098(5) 0.4097(5) 1.0069(3) 0.0499(18) Uani 1 2 i d . . .
H52A H 1.7021 0.4618 1.0300 0.060 Uiso 1 2 i calc R . .
H52B H 1.7674 0.4016 1.0313 0.060 Uiso 1 2 i calc R . .
C53 C 1.8101(5) 0.5083(4) 0.9393(3) 0.0464(17) Uani 1 2 i d . . .
H53A H 1.8689 0.5029 0.9642 0.056 Uiso 1 2 i calc R . .
H53B H 1.7995 0.5594 0.9616 0.056 Uiso 1 2 i calc R . .
C54 C 1.8259(4) 0.5253(5) 0.8683(4) 0.0489(17) Uani 1 2 i d . . .
H54A H 1.8863 0.5791 0.8684 0.059 Uiso 1 2 i calc R . .
H54B H 1.8358 0.4736 0.8463 0.059 Uiso 1 2 i calc R . .
C55 C 1.0437(4) 0.4860(4) 0.5085(3) 0.0338(13) Uani 1 2 i d . . .
H55A H 1.0725 0.5077 0.5558 0.041 Uiso 1 2 i calc R . .
H55B H 1.0194 0.4196 0.5046 0.041 Uiso 1 2 i calc R . .
N1 N 1.0560(3) 0.7344(3) 0.0722(2) 0.0323(11) Uani 1 2 i d . . .
N2 N 1.2065(3) 0.9014(3) 0.3524(2) 0.0295(10) Uani 1 2 i d . . .
N3 N 1.1942(3) 0.2933(3) 0.5783(2) 0.0314(11) Uani 1 2 i d . . .
N4 N 1.5329(3) 0.2621(3) 0.4560(2) 0.0264(10) Uani 1 2 i d . . .
N5 N 1.3667(4) 0.2713(4) 0.8751(3) 0.0496(14) Uani 1 2 i d . . .
N6 N 1.7430(4) 0.5388(4) 0.8291(3) 0.0451(14) Uani 1 2 i d . . .
N7 N 1.1209(4) 0.5192(3) 0.4665(3) 0.0426(13) Uani 1 2 i d . . .
H71 H 1.1448 0.5802 0.4707 0.064 Uiso 1 2 i d R . .
H72 H 1.0953 0.4982 0.4231 0.064 Uiso 1 2 i d R . .
O1 O 0.9684(3) 0.8443(3) 0.1360(2) 0.0379(10) Uani 1 2 i d . . .
O2 O 1.0694(3) 0.9501(3) 0.2579(2) 0.0381(10) Uani 1 2 i d . . .
O3 O 1.0369(3) 0.6304(2) 0.1897(2) 0.0351(9) Uani 1 2 i d . . .
O4 O 1.0710(3) 0.7162(2) 0.32156(19) 0.0326(9) Uani 1 2 i d . . .
O5 O 1.2633(3) 0.8482(3) 0.1171(2) 0.0373(9) Uani 1 2 i d . . .
O6 O 1.3378(3) 0.8949(3) 0.25496(19) 0.0345(9) Uani 1 2 i d . . .
O7 O 1.1954(3) 0.2671(3) 0.43362(18) 0.0314(9) Uani 1 2 i d . . .
O8 O 1.3653(3) 0.2849(2) 0.37274(18) 0.0289(8) Uani 1 2 i d . . .
O9 O 1.3918(3) 0.4330(2) 0.60367(18) 0.0291(8) Uani 1 2 i d . . .
O10 O 1.5526(3) 0.4018(2) 0.56185(18) 0.0271(8) Uani 1 2 i d . . .
O11 O 1.2553(3) 0.1405(2) 0.59081(19) 0.0317(9) Uani 1 2 i d . . .
O12 O 1.3909(3) 0.1133(2) 0.51419(18) 0.0297(8) Uani 1 2 i d . . .
O13 O 1.3831(3) 0.4442(3) 0.8303(2) 0.0410(10) Uani 1 2 i d . . .
O14 O 1.5709(3) 0.5814(3) 0.8449(2) 0.0436(10) Uani 1 2 i d . . .
O15 O 1.4821(4) 0.2375(3) 0.7757(2) 0.0530(12) Uani 1 2 i d . . .
O16 O 1.6331(3) 0.3816(3) 0.7346(2) 0.0452(11) Uani 1 2 i d . . .
O17 O 1.5374(3) 0.3412(3) 0.9788(2) 0.0454(11) Uani 1 2 i d . . .
O18 O 1.7268(3) 0.4279(3) 0.94031(18) 0.0350(9) Uani 1 2 i d . . .
K1 K 1.13029(8) 0.81794(8) 0.21083(6) 0.0289(3) Uani 1 2 i d . . .
K2 K 1.36093(8) 0.27715(7) 0.51460(5) 0.0218(2) Uani 1 2 i d . . .
K3 K 1.55457(8) 0.40413(8) 0.85249(6) 0.0255(2) Uani 1 2 i d . . .
Sn1 Sn 0.63282(3) 0.20147(3) 0.18173(2) 0.04217(12) Uani 1 2 i d . . .
Sn2 Sn 0.67588(3) 0.12265(3) 0.30297(2) 0.03029(10) Uani 1 2 i d . . .
Sn3 Sn 0.75751(4) 0.09525(3) 0.17463(2) 0.04657(13) Uani 1 2 i d . . .
Sn4 Sn 0.83624(3) 0.31036(3) 0.159796(18) 0.03087(10) Uani 1 2 i d . . .
Sn5 Sn 0.75773(3) 0.34390(2) 0.28772(2) 0.02963(10) Uani 1 2 i d . . .
Sn6 Sn 0.83529(3) 0.25967(3) 0.395071(18) 0.03212(10) Uani 1 2 i d . . .
Sn7 Sn 0.88995(3) 0.13537(3) 0.31263(2) 0.03406(11) Uani 1 2 i d . . .
Sn8 Sn 0.96652(3) 0.21216(3) 0.19134(2) 0.03674(11) Uani 1 2 i d . . .
Sn9 Sn 0.96549(3) 0.34741(2) 0.296404(18) 0.02432(9) Uani 1 2 i d . . .
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'
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
_geom_angle_publ_flag
N1 C1 C2 112.8(5) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
O1 C2 C1 109.0(5) . . ?
O1 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O1 C3 C4 108.7(5) . . ?
O1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O2 C4 C3 110.8(5) . . ?
O2 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
O2 C5 C6 109.2(4) . . ?
O2 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
O2 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
N2 C6 C5 114.8(5) . . ?
N2 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
N1 C7 C8 114.2(5) . . ?
N1 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
O3 C8 C7 109.7(5) . . ?
O3 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
O3 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O3 C9 C10 109.8(5) . . ?
O3 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
O3 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O4 C10 C9 109.1(5) . . ?
O4 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
O4 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O4 C11 C12 108.4(5) . . ?
O4 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O4 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N2 C12 C11 113.1(5) . . ?
N2 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
N1 C13 C14 114.6(5) . . ?
N1 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N1 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
O5 C14 C13 109.9(5) . . ?
O5 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
O5 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O5 C15 C16 109.4(5) . . ?
O5 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
O5 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O6 C16 C15 109.3(5) . . ?
O6 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
O6 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
O6 C17 C18 109.4(5) . . ?
O6 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
O6 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N2 C18 C17 114.3(5) . . ?
N2 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
N2 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N3 C19 C20 113.6(5) . . ?
N3 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
N3 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
O7 C20 C19 108.3(5) . . ?
O7 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
O7 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O7 C21 C22 109.5(5) . . ?
O7 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O7 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
O8 C22 C21 110.8(5) . . ?
O8 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
O8 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O8 C23 C24 109.8(5) . . ?
O8 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
O8 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N4 C24 C23 113.5(5) . . ?
N4 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
N4 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N3 C25 C26 115.0(5) . . ?
N3 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
N3 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
O9 C26 C25 108.8(5) . . ?
O9 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
O9 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O9 C27 C28 109.8(4) . . ?
O9 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O9 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
O10 C28 C27 109.5(4) . . ?
O10 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
O10 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
O10 C29 C30 109.1(4) . . ?
O10 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
O10 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
N4 C30 C29 114.2(4) . . ?
N4 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
N4 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
N3 C31 C32 114.0(5) . . ?
N3 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
N3 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
O11 C32 C31 110.1(5) . . ?
O11 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
O11 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
O11 C33 C34 109.0(5) . . ?
O11 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O11 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O12 C34 C33 109.4(5) . . ?
O12 C34 H34A 109.8 . . ?
C33 C34 H34A 109.8 . . ?
O12 C34 H34B 109.8 . . ?
C33 C34 H34B 109.8 . . ?
H34A C34 H34B 108.2 . . ?
O12 C35 C36 109.5(4) . . ?
O12 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
O12 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.2 . . ?
N4 C36 C35 112.9(4) . . ?
N4 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
N4 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
N5 C37 C38 113.7(7) . . ?
N5 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
N5 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
O13 C38 C37 110.5(6) . . ?
O13 C38 H38A 109.6 . . ?
C37 C38 H38A 109.6 . . ?
O13 C38 H38B 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
O13 C39 C40 110.0(5) . . ?
O13 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
O13 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
O14 C40 C39 109.5(5) . . ?
O14 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
O14 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
O14 C41 C42 109.6(6) . . ?
O14 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O14 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
N6 C42 C41 112.0(6) . . ?
N6 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
N6 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
N5 C43 C44 114.5(6) . . ?
N5 C43 H43A 108.6 . . ?
C44 C43 H43A 108.6 . . ?
N5 C43 H43B 108.6 . . ?
C44 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
O15 C44 C43 110.9(6) . . ?
O15 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
O15 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
O15 C45 C46 111.4(7) . . ?
O15 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
O15 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
O16 C46 C45 110.0(7) . . ?
O16 C46 H46A 109.7 . . ?
C45 C46 H46A 109.7 . . ?
O16 C46 H46B 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
O16 C47 C48 110.0(5) . . ?
O16 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
O16 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
N6 C48 C47 113.5(6) . . ?
N6 C48 H48A 108.9 . . ?
C47 C48 H48A 108.9 . . ?
N6 C48 H48B 108.9 . . ?
C47 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 N5 114.6(7) . . ?
C50 C49 H49A 108.6 . . ?
N5 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
N5 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
O17 C50 C49 111.0(6) . . ?
O17 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
O17 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
O17 C51 C52 110.0(5) . . ?
O17 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
O17 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
O18 C52 C51 112.2(5) . . ?
O18 C52 H52A 109.2 . . ?
C51 C52 H52A 109.2 . . ?
O18 C52 H52B 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
O18 C53 C54 109.9(5) . . ?
O18 C53 H53A 109.7 . . ?
C54 C53 H53A 109.7 . . ?
O18 C53 H53B 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
N6 C54 C53 112.7(6) . . ?
N6 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
N6 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
N7 C55 C55 114.8(6) . 2_766 ?
N7 C55 H55A 108.6 . . ?
C55 C55 H55A 108.6 2_766 . ?
N7 C55 H55B 108.6 . . ?
C55 C55 H55B 108.6 2_766 . ?
H55A C55 H55B 107.6 . . ?
C7 N1 C1 110.2(5) . . ?
C7 N1 C13 110.7(4) . . ?
C1 N1 C13 108.1(5) . . ?
C7 N1 K1 106.7(3) . . ?
C1 N1 K1 113.1(3) . . ?
C13 N1 K1 108.1(3) . . ?
C12 N2 C18 109.0(5) . . ?
C12 N2 C6 110.7(4) . . ?
C18 N2 C6 110.3(4) . . ?
C12 N2 K1 111.7(3) . . ?
C18 N2 K1 110.3(3) . . ?
C6 N2 K1 104.9(3) . . ?
C31 N3 C25 109.8(5) . . ?
C31 N3 C19 110.4(5) . . ?
C25 N3 C19 109.9(5) . . ?
C31 N3 K2 108.9(3) . . ?
C25 N3 K2 110.1(3) . . ?
C19 N3 K2 107.6(3) . . ?
C30 N4 C36 109.0(4) . . ?
C30 N4 C24 109.9(4) . . ?
C36 N4 C24 109.7(4) . . ?
C30 N4 K2 109.5(3) . . ?
C36 N4 K2 109.9(3) . . ?
C24 N4 K2 108.8(3) . . ?
C43 N5 C37 109.8(6) . . ?
C43 N5 C49 109.9(6) . . ?
C37 N5 C49 111.5(6) . . ?
C43 N5 K3 108.5(4) . . ?
C37 N5 K3 109.7(4) . . ?
C49 N5 K3 107.3(4) . . ?
C48 N6 C42 110.3(6) . . ?
C48 N6 C54 109.2(5) . . ?
C42 N6 C54 109.4(6) . . ?
C48 N6 K3 109.0(4) . . ?
C42 N6 K3 108.0(4) . . ?
C54 N6 K3 110.9(4) . . ?
C55 N7 H71 109.2 . . ?
C55 N7 H72 109.1 . . ?
H71 N7 H72 109.5 . . ?
C2 O1 C3 111.6(5) . . ?
C2 O1 K1 117.6(3) . . ?
C3 O1 K1 114.0(3) . . ?
C5 O2 C4 111.6(4) . . ?
C5 O2 K1 119.5(3) . . ?
C4 O2 K1 113.8(3) . . ?
C8 O3 C9 111.4(4) . . ?
C8 O3 K1 118.3(3) . . ?
C9 O3 K1 112.9(3) . . ?
C10 O4 C11 110.7(4) . . ?
C10 O4 K1 115.8(3) . . ?
C11 O4 K1 117.3(3) . . ?
C15 O5 C14 111.4(4) . . ?
C15 O5 K1 115.6(3) . . ?
C14 O5 K1 118.5(3) . . ?
C17 O6 C16 110.4(5) . . ?
C17 O6 K1 117.5(3) . . ?
C16 O6 K1 114.2(3) . . ?
C21 O7 C20 110.6(4) . . ?
C21 O7 K2 118.4(3) . . ?
C20 O7 K2 118.0(3) . . ?
C23 O8 C22 111.6(4) . . ?
C23 O8 K2 114.8(3) . . ?
C22 O8 K2 108.4(3) . . ?
C27 O9 C26 111.4(4) . . ?
C27 O9 K2 114.2(3) . . ?
C26 O9 K2 118.5(3) . . ?
C28 O10 C29 110.7(4) . . ?
C28 O10 K2 116.4(3) . . ?
C29 O10 K2 117.2(3) . . ?
C32 O11 C33 110.8(4) . . ?
C32 O11 K2 120.0(3) . . ?
C33 O11 K2 113.5(3) . . ?
C35 O12 C34 111.1(4) . . ?
C35 O12 K2 113.1(3) . . ?
C34 O12 K2 116.6(3) . . ?
C39 O13 C38 111.6(5) . . ?
C39 O13 K3 113.6(4) . . ?
C38 O13 K3 118.6(4) . . ?
C41 O14 C40 110.2(5) . . ?
C41 O14 K3 118.9(4) . . ?
C40 O14 K3 116.3(3) . . ?
C45 O15 C44 114.2(7) . . ?
C45 O15 K3 115.7(4) . . ?
C44 O15 K3 117.9(4) . . ?
C46 O16 C47 111.4(7) . . ?
C46 O16 K3 115.9(4) . . ?
C47 O16 K3 118.6(4) . . ?
C51 O17 C50 111.2(5) . . ?
C51 O17 K3 113.9(3) . . ?
C50 O17 K3 119.4(4) . . ?
C52 O18 C53 111.4(5) . . ?
C52 O18 K3 113.4(4) . . ?
C53 O18 K3 117.5(3) . . ?
O2 K1 O3 132.17(13) . . ?
O2 K1 O5 122.26(13) . . ?
O3 K1 O5 100.33(12) . . ?
O2 K1 O4 91.82(12) . . ?
O3 K1 O4 60.13(11) . . ?
O5 K1 O4 141.47(12) . . ?
O2 K1 O1 60.53(12) . . ?
O3 K1 O1 92.48(12) . . ?
O5 K1 O1 101.78(12) . . ?
O4 K1 O1 111.30(12) . . ?
O2 K1 O6 102.20(12) . . ?
O3 K1 O6 118.75(12) . . ?
O5 K1 O6 59.67(11) . . ?
O4 K1 O6 98.73(12) . . ?
O1 K1 O6 144.95(12) . . ?
O2 K1 N1 118.84(13) . . ?
O3 K1 N1 61.59(12) . . ?
O5 K1 N1 61.36(12) . . ?
O4 K1 N1 120.30(12) . . ?
O1 K1 N1 59.59(12) . . ?
O6 K1 N1 119.70(12) . . ?
O2 K1 N2 61.70(13) . . ?
O3 K1 N2 117.92(13) . . ?
O5 K1 N2 118.62(12) . . ?
O4 K1 N2 59.31(12) . . ?
O1 K1 N2 120.89(12) . . ?
O6 K1 N2 60.15(12) . . ?
N1 K1 N2 179.42(14) . . ?
O7 K2 O10 139.70(12) . . ?
O7 K2 O11 93.17(12) . . ?
O10 K2 O11 122.62(12) . . ?
O7 K2 O12 113.89(12) . . ?
O10 K2 O12 101.05(11) . . ?
O11 K2 O12 59.60(11) . . ?
O7 K2 O9 99.98(11) . . ?
O10 K2 O9 59.22(10) . . ?
O11 K2 O9 100.00(11) . . ?
O12 K2 O9 140.27(11) . . ?
O7 K2 O8 61.04(11) . . ?
O10 K2 O8 99.03(11) . . ?
O11 K2 O8 132.44(11) . . ?
O12 K2 O8 93.18(11) . . ?
O9 K2 O8 122.18(11) . . ?
O7 K2 N3 61.36(12) . . ?
O10 K2 N3 118.09(12) . . ?
O11 K2 N3 60.33(12) . . ?
O12 K2 N3 119.21(12) . . ?
O9 K2 N3 59.77(12) . . ?
O8 K2 N3 121.38(12) . . ?
O7 K2 N4 120.89(12) . . ?
O10 K2 N4 60.31(11) . . ?
O11 K2 N4 118.87(12) . . ?
O12 K2 N4 60.40(11) . . ?
O9 K2 N4 118.92(12) . . ?
O8 K2 N4 60.80(11) . . ?
N3 K2 N4 177.75(13) . . ?
O14 K3 O17 116.03(14) . . ?
O14 K3 O15 141.33(14) . . ?
O17 K3 O15 98.01(14) . . ?
O14 K3 O18 101.19(12) . . ?
O17 K3 O18 61.06(13) . . ?
O15 K3 O18 111.52(13) . . ?
O14 K3 O16 98.56(13) . . ?
O17 K3 O16 140.23(13) . . ?
O15 K3 O16 59.69(15) . . ?
O18 K3 O16 94.83(12) . . ?
O14 K3 O13 60.05(12) . . ?
O17 K3 O13 100.26(13) . . ?
O15 K3 O13 97.87(14) . . ?
O18 K3 O13 146.48(13) . . ?
O16 K3 O13 114.33(13) . . ?
O14 K3 N5 118.37(15) . . ?
O17 K3 N5 61.34(16) . . ?
O15 K3 N5 61.70(16) . . ?
O18 K3 N5 119.81(15) . . ?
O16 K3 N5 119.43(16) . . ?
O13 K3 N5 60.55(14) . . ?
O14 K3 N6 61.21(14) . . ?
O17 K3 N6 119.01(15) . . ?
O15 K3 N6 118.43(17) . . ?
O18 K3 N6 60.63(13) . . ?
O16 K3 N6 60.57(16) . . ?
O13 K3 N6 118.99(14) . . ?
N5 K3 N6 179.52(16) . . ?
Sn2 Sn1 Sn3 62.765(15) . . ?
Sn2 Sn1 Sn5 69.622(14) . . ?
Sn3 Sn1 Sn5 99.499(16) . . ?
Sn2 Sn1 Sn4 99.518(16) . . ?
Sn3 Sn1 Sn4 66.839(15) . . ?
Sn5 Sn1 Sn4 61.992(13) . . ?
Sn1 Sn2 Sn6 109.654(16) . . ?
Sn1 Sn2 Sn3 59.131(16) . . ?
Sn6 Sn2 Sn3 107.945(16) . . ?
Sn1 Sn2 Sn7 107.830(16) . . ?
Sn6 Sn2 Sn7 58.255(13) . . ?
Sn3 Sn2 Sn7 60.765(14) . . ?
Sn8 Sn3 Sn1 111.186(18) . . ?
Sn8 Sn3 Sn2 108.256(17) . . ?
Sn1 Sn3 Sn2 58.104(14) . . ?
Sn8 Sn3 Sn7 58.301(14) . . ?
Sn1 Sn3 Sn7 106.395(17) . . ?
Sn2 Sn3 Sn7 59.992(13) . . ?
Sn8 Sn3 Sn4 56.477(13) . . ?
Sn1 Sn3 Sn4 56.841(14) . . ?
Sn2 Sn3 Sn4 90.645(14) . . ?
Sn7 Sn3 Sn4 89.159(14) . . ?
Sn8 Sn4 Sn1 110.423(17) . . ?
Sn8 Sn4 Sn5 108.294(15) . . ?
Sn1 Sn4 Sn5 58.776(14) . . ?
Sn8 Sn4 Sn9 59.158(13) . . ?
Sn1 Sn4 Sn9 106.689(15) . . ?
Sn5 Sn4 Sn9 59.595(12) . . ?
Sn8 Sn4 Sn3 56.203(14) . . ?
Sn1 Sn4 Sn3 56.320(14) . . ?
Sn5 Sn4 Sn3 91.095(14) . . ?
Sn9 Sn4 Sn3 90.107(14) . . ?
Sn6 Sn5 Sn1 108.405(16) . . ?
Sn6 Sn5 Sn9 59.390(12) . . ?
Sn1 Sn5 Sn9 107.710(16) . . ?
Sn6 Sn5 Sn4 107.903(15) . . ?
Sn1 Sn5 Sn4 59.232(14) . . ?
Sn9 Sn5 Sn4 60.416(12) . . ?
Sn7 Sn6 Sn2 63.296(14) . . ?
Sn7 Sn6 Sn5 99.405(15) . . ?
Sn2 Sn6 Sn5 69.444(13) . . ?
Sn7 Sn6 Sn9 66.184(13) . . ?
Sn2 Sn6 Sn9 99.123(15) . . ?
Sn5 Sn6 Sn9 61.812(13) . . ?
Sn6 Sn7 Sn8 112.323(16) . . ?
Sn6 Sn7 Sn2 58.449(13) . . ?
Sn8 Sn7 Sn2 107.388(16) . . ?
Sn6 Sn7 Sn3 106.862(16) . . ?
Sn8 Sn7 Sn3 58.003(15) . . ?
Sn2 Sn7 Sn3 59.244(14) . . ?
Sn6 Sn7 Sn9 57.421(12) . . ?
Sn8 Sn7 Sn9 57.333(12) . . ?
Sn2 Sn7 Sn9 90.974(13) . . ?
Sn3 Sn7 Sn9 90.125(14) . . ?
Sn3 Sn8 Sn4 67.320(15) . . ?
Sn3 Sn8 Sn7 63.696(15) . . ?
Sn4 Sn8 Sn7 98.651(15) . . ?
Sn3 Sn8 Sn9 98.643(15) . . ?
Sn4 Sn8 Sn9 62.396(13) . . ?
Sn7 Sn8 Sn9 65.993(13) . . ?
Sn6 Sn9 Sn8 110.712(16) . . ?
Sn6 Sn9 Sn5 58.798(12) . . ?
Sn8 Sn9 Sn5 108.036(15) . . ?
Sn6 Sn9 Sn4 107.090(15) . . ?
Sn8 Sn9 Sn4 58.446(13) . . ?
Sn5 Sn9 Sn4 59.989(12) . . ?
Sn6 Sn9 Sn7 56.395(12) . . ?
Sn8 Sn9 Sn7 56.674(12) . . ?
Sn5 Sn9 Sn7 91.499(13) . . ?
Sn4 Sn9 Sn7 90.608(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.477(7) . ?
C1 C2 1.502(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.428(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.434(7) . ?
C3 C4 1.461(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.446(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O2 1.428(7) . ?
C5 C6 1.496(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N2 1.484(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.460(7) . ?
C7 C8 1.506(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O3 1.425(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O3 1.427(7) . ?
C9 C10 1.504(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O4 1.424(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O4 1.428(7) . ?
C11 C12 1.508(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N2 1.467(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N1 1.483(7) . ?
C13 C14 1.492(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O5 1.428(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O5 1.415(7) . ?
C15 C16 1.493(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O6 1.436(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O6 1.407(7) . ?
C17 C18 1.524(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N2 1.473(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N3 1.474(8) . ?
C19 C20 1.502(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O7 1.441(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O7 1.423(7) . ?
C21 C22 1.478(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O8 1.438(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O8 1.423(7) . ?
C23 C24 1.509(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N4 1.479(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N3 1.464(7) . ?
C25 C26 1.496(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O9 1.436(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O9 1.407(6) . ?
C27 C28 1.489(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O10 1.423(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O10 1.431(6) . ?
C29 C30 1.497(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N4 1.470(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N3 1.455(7) . ?
C31 C32 1.524(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O11 1.419(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O11 1.419(7) . ?
C33 C34 1.487(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O12 1.439(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 O12 1.419(7) . ?
C35 C36 1.493(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N4 1.478(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N5 1.471(9) . ?
C37 C38 1.476(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O13 1.427(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O13 1.426(8) . ?
C39 C40 1.457(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O14 1.454(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O14 1.383(9) . ?
C41 C42 1.534(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N6 1.473(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N5 1.441(9) . ?
C43 C44 1.503(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O15 1.439(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O15 1.420(9) . ?
C45 C46 1.469(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O16 1.407(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O16 1.411(9) . ?
C47 C48 1.498(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 N6 1.460(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.471(11) . ?
C49 N5 1.477(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 O17 1.412(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 O17 1.404(8) . ?
C51 C52 1.481(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O18 1.419(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O18 1.425(7) . ?
C53 C54 1.501(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 N6 1.474(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N7 1.458(8) . ?
C55 C55 1.532(11) 2_766 ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
N1 K1 2.948(5) . ?
N2 K1 3.004(5) . ?
N3 K2 2.999(5) . ?
N4 K2 3.012(4) . ?
N5 K3 2.921(5) . ?
N6 K3 2.943(5) . ?
N7 H71 0.9100 . ?
N7 H72 0.9100 . ?
O1 K1 2.862(4) . ?
O2 K1 2.770(4) . ?
O3 K1 2.807(4) . ?
O4 K1 2.862(4) . ?
O5 K1 2.818(4) . ?
O6 K1 2.870(4) . ?
O7 K2 2.734(4) . ?
O8 K2 2.879(4) . ?
O9 K2 2.877(4) . ?
O10 K2 2.827(4) . ?
O11 K2 2.828(4) . ?
O12 K2 2.834(4) . ?
O13 K3 2.836(4) . ?
O14 K3 2.789(4) . ?
O15 K3 2.803(4) . ?
O16 K3 2.830(4) . ?
O17 K3 2.792(4) . ?
O18 K3 2.824(4) . ?
Sn1 Sn2 2.9229(6) . ?
Sn1 Sn3 2.9551(7) . ?
Sn1 Sn5 2.9587(6) . ?
Sn1 Sn4 2.9729(6) . ?
Sn2 Sn6 2.9425(6) . ?
Sn2 Sn3 3.0611(6) . ?
Sn2 Sn7 3.0846(5) . ?
Sn3 Sn8 2.9406(6) . ?
Sn3 Sn7 3.1084(7) . ?
Sn3 Sn4 3.2650(6) . ?
Sn4 Sn8 2.9500(6) . ?
Sn4 Sn5 3.0547(5) . ?
Sn4 Sn9 3.0677(5) . ?
Sn5 Sn6 2.9525(5) . ?
Sn5 Sn9 3.0425(5) . ?
Sn6 Sn7 2.9364(6) . ?
Sn6 Sn9 2.9708(5) . ?
Sn7 Sn8 2.9502(6) . ?
Sn7 Sn9 3.2253(5) . ?
Sn8 Sn9 2.9723(5) . ?
