#------------------------------------------------------------------------------
#$Date: 2019-08-16 03:13:04 +0300 (Fri, 16 Aug 2019) $
#$Revision: 217547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/22/1552235.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_1552235
loop_
_publ_author_name
'Schiegerl, Lorenz'
'Karttunen, Antti J.'
'Klein, Wilhelm'
'Fässler, Thomas F'
_publ_section_title
;
 Silicon Clusters with Six and Seven Unsubstituted Vertices via a Two-step
 Reaction from Elemental Silicon
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03324F
_journal_year                    2019
_chemical_formula_sum            'C72 H138 K2 N4 O12 Si9 Sn2'
_chemical_formula_weight         1820.25
_chemical_properties_physical    Air-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
;
2019-02-11 deposited with the CCDC.    2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.231(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.6324(14)
_cell_length_b                   11.8423(7)
_cell_length_c                   25.7817(12)
_cell_measurement_reflns_used    29120
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.63
_cell_measurement_theta_min      2.62
_cell_volume                     9173.0(8)
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_collection       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_molecular_graphics    'DIAMOND 3.2k'
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            97474
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.594
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             3832
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Fluorobenzene'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0451P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                5313
_reflns_number_total             9014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc03324f2.cif
_cod_data_source_block           LSP-377
_cod_database_code               1552235
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.04782(4) 0.37695(12) 0.27638(5) 0.0467(3) Uani 1 1 d . . . . .
Si2 Si 0.00934(4) 0.37386(12) 0.17874(5) 0.0484(3) Uani 1 1 d . . . . .
Si3 Si 0.04875(4) 0.20293(12) 0.22490(5) 0.0466(3) Uani 1 1 d . . . . .
Si4 Si 0.03570(4) 0.20349(12) 0.32209(5) 0.0465(3) Uani 1 1 d . . . . .
Si5 Si 0.0000 0.06955(16) 0.2500 0.0561(5) Uani 1 2 d S T P . .
Sn Sn 0.13314(2) 0.38409(3) 0.31915(2) 0.04609(10) Uani 1 1 d . . . . .
C1 C 0.16866(17) 0.2409(5) 0.3667(3) 0.0833(19) Uani 1 1 d . . . . .
H1 H 0.1612 0.2433 0.4016 0.100 Uiso 1 1 calc R U . . .
C2 C 0.21879(16) 0.2583(6) 0.3834(3) 0.094(2) Uani 1 1 d . . . . .
H2A H 0.2266 0.3322 0.4020 0.112 Uiso 1 1 calc R U . . .
H2B H 0.2286 0.2589 0.3505 0.112 Uiso 1 1 calc R U . . .
C3 C 0.2438(2) 0.1599(8) 0.4235(4) 0.129(3) Uani 1 1 d . . . . .
H3A H 0.2762 0.1678 0.4304 0.155 Uiso 1 1 calc R U . . .
H3B H 0.2380 0.1686 0.4588 0.155 Uiso 1 1 calc R U . . .
C4 C 0.2308(2) 0.0520(7) 0.4032(3) 0.105(2) Uani 1 1 d . . . . .
H4A H 0.2453 -0.0043 0.4315 0.126 Uiso 1 1 calc R U . . .
H4B H 0.2410 0.0384 0.3712 0.126 Uiso 1 1 calc R U . . .
C5 C 0.18082(18) 0.0354(5) 0.3864(3) 0.0790(17) Uani 1 1 d . . . . .
H5A H 0.1709 0.0377 0.4192 0.095 Uiso 1 1 calc R U . . .
H5B H 0.1731 -0.0395 0.3691 0.095 Uiso 1 1 calc R U . . .
C6 C 0.15636(18) 0.1299(6) 0.3455(3) 0.0900(19) Uani 1 1 d . . . . .
H6A H 0.1636 0.1212 0.3110 0.108 Uiso 1 1 calc R U . . .
H6B H 0.1238 0.1204 0.3370 0.108 Uiso 1 1 calc R U . . .
C7 C 0.16545(13) 0.4317(4) 0.25809(18) 0.0454(10) Uani 1 1 d . . . . .
H7 H 0.1957 0.4616 0.2784 0.054 Uiso 1 1 calc R U . . .
C8 C 0.13948(15) 0.5274(4) 0.2228(2) 0.0547(12) Uani 1 1 d . . . . .
H8A H 0.1382 0.5922 0.2465 0.066 Uiso 1 1 calc R U . . .
H8B H 0.1086 0.5020 0.2044 0.066 Uiso 1 1 calc R U . . .
C9 C 0.16022(18) 0.5658(5) 0.1797(2) 0.0639(14) Uani 1 1 d . . . . .
H9A H 0.1412 0.6244 0.1563 0.077 Uiso 1 1 calc R U . . .
H9B H 0.1898 0.5995 0.1979 0.077 Uiso 1 1 calc R U . . .
C10 C 0.16517(17) 0.4663(5) 0.1445(2) 0.0641(14) Uani 1 1 d . . . . .
H10A H 0.1353 0.4368 0.1240 0.077 Uiso 1 1 calc R U . . .
H10B H 0.1798 0.4920 0.1178 0.077 Uiso 1 1 calc R U . . .
C11 C 0.19250(15) 0.3734(5) 0.1794(2) 0.0592(13) Uani 1 1 d . . . . .
H11A H 0.2231 0.4012 0.1976 0.071 Uiso 1 1 calc R U . . .
H11B H 0.1944 0.3088 0.1559 0.071 Uiso 1 1 calc R U . . .
C12 C 0.17192(15) 0.3334(4) 0.2231(2) 0.0556(12) Uani 1 1 d . . . . .
H12A H 0.1428 0.2972 0.2049 0.067 Uiso 1 1 calc R U . . .
H12B H 0.1916 0.2763 0.2467 0.067 Uiso 1 1 calc R U . . .
C13A C 0.1460(4) 0.5421(12) 0.3714(6) 0.045(3) Uani 0.533(19) 1 d . . P A 1
H13A H 0.1230 0.5994 0.3530 0.053 Uiso 0.533(19) 1 calc R U P A 1
C14A C 0.1878(10) 0.586(3) 0.3749(14) 0.087(10) Uani 0.533(19) 1 d . . P A 1
H14A H 0.1890 0.6034 0.3378 0.105 Uiso 0.533(19) 1 calc R U P A 1
H14B H 0.2111 0.5296 0.3916 0.105 Uiso 0.533(19) 1 calc R U P A 1
C15A C 0.1979(6) 0.7047(14) 0.4128(9) 0.063(4) Uani 0.533(19) 1 d . . P A 1
H15A H 0.2276 0.7349 0.4154 0.075 Uiso 0.533(19) 1 calc R U P A 1
H15B H 0.1753 0.7628 0.3958 0.075 Uiso 0.533(19) 1 calc R U P A 1
C16A C 0.1958(6) 0.6763(13) 0.4683(6) 0.071(4) Uani 0.533(19) 1 d . . P A 1
H16A H 0.1981 0.7452 0.4907 0.085 Uiso 0.533(19) 1 calc R U P A 1
H16B H 0.2201 0.6238 0.4873 0.085 Uiso 0.533(19) 1 calc R U P A 1
C17A C 0.1502(10) 0.620(3) 0.4574(14) 0.096(8) Uani 0.533(19) 1 d . . P A 1
H17A H 0.1460 0.6041 0.4931 0.115 Uiso 0.533(19) 1 calc R U P A 1
H17B H 0.1272 0.6755 0.4384 0.115 Uiso 0.533(19) 1 calc R U P A 1
C18A C 0.1416(6) 0.5176(12) 0.4263(6) 0.061(4) Uani 0.533(19) 1 d . . P A 1
H18A H 0.1112 0.4900 0.4224 0.073 Uiso 0.533(19) 1 calc R U P A 1
H18B H 0.1632 0.4586 0.4450 0.073 Uiso 0.533(19) 1 calc R U P A 1
C13B C 0.1580(4) 0.4921(17) 0.3888(6) 0.052(4) Uani 0.467(19) 1 d . . P A 2
H13B H 0.1760 0.4451 0.4203 0.063 Uiso 0.467(19) 1 calc R U P A 2
C14B C 0.1906(7) 0.599(3) 0.3794(11) 0.051(7) Uani 0.467(19) 1 d . . P A 2
H14C H 0.2150 0.5673 0.3674 0.062 Uiso 0.467(19) 1 calc R U P A 2
H14D H 0.1727 0.6498 0.3505 0.062 Uiso 0.467(19) 1 calc R U P A 2
C15B C 0.2085(8) 0.659(2) 0.4279(12) 0.084(7) Uani 0.467(19) 1 d . . P A 2
H15C H 0.2288 0.7188 0.4224 0.101 Uiso 0.467(19) 1 calc R U P A 2
H15D H 0.2259 0.6082 0.4571 0.101 Uiso 0.467(19) 1 calc R U P A 2
C16B C 0.1703(8) 0.7146(17) 0.4450(9) 0.090(6) Uani 0.467(19) 1 d . . P A 2
H16C H 0.1834 0.7682 0.4752 0.108 Uiso 0.467(19) 1 calc R U P A 2
H16D H 0.1512 0.7584 0.4137 0.108 Uiso 0.467(19) 1 calc R U P A 2
C17B C 0.1416(9) 0.631(3) 0.4631(13) 0.071(7) Uani 0.467(19) 1 d . . P A 2
H17C H 0.1174 0.6687 0.4730 0.085 Uiso 0.467(19) 1 calc R U P A 2
H17D H 0.1595 0.5845 0.4943 0.085 Uiso 0.467(19) 1 calc R U P A 2
C18B C 0.1216(6) 0.5521(17) 0.4059(8) 0.068(4) Uani 0.467(19) 1 d . . P A 2
H18C H 0.1009 0.4948 0.4120 0.081 Uiso 0.467(19) 1 calc R U P A 2
H18D H 0.1045 0.6016 0.3757 0.081 Uiso 0.467(19) 1 calc R U P A 2
K K 0.41869(3) 0.38820(9) 0.38771(4) 0.0457(2) Uani 1 1 d . . . . .
N1 N 0.34194(12) 0.5174(4) 0.40543(16) 0.0585(11) Uani 1 1 d . . . . .
N2 N 0.49332(11) 0.2569(3) 0.37206(14) 0.0474(9) Uani 1 1 d . . . . .
O1 O 0.34375(9) 0.4398(3) 0.29789(12) 0.0534(8) Uani 1 1 d . . . . .
O2 O 0.40926(9) 0.2932(3) 0.28481(11) 0.0476(7) Uani 1 1 d . . . . .
O3 O 0.45017(11) 0.1892(3) 0.45438(13) 0.0583(8) Uani 1 1 d . . . . .
O4 O 0.37053(11) 0.2917(3) 0.45481(13) 0.0635(9) Uani 1 1 d . . . . .
O5 O 0.43402(10) 0.6065(3) 0.44210(11) 0.0531(8) Uani 1 1 d . . . . .
O6 O 0.50018(9) 0.4876(3) 0.41180(12) 0.0553(8) Uani 1 1 d . . . . .
C19 C 0.31322(15) 0.5565(5) 0.3517(2) 0.0656(14) Uani 1 1 d . . . . .
H19A H 0.3277 0.6219 0.3403 0.079 Uiso 1 1 calc R U . . .
H19B H 0.2847 0.5833 0.3556 0.079 Uiso 1 1 calc R U . . .
C20 C 0.30340(15) 0.4688(5) 0.3075(2) 0.0673(15) Uani 1 1 d . . . . .
H20A H 0.2902 0.4011 0.3188 0.081 Uiso 1 1 calc R U . . .
H20B H 0.2819 0.4989 0.2736 0.081 Uiso 1 1 calc R U . . .
C21 C 0.33689(14) 0.3704(5) 0.25108(18) 0.0570(12) Uani 1 1 d . . . . .
H21A H 0.3152 0.4064 0.2191 0.068 Uiso 1 1 calc R U . . .
H21B H 0.3248 0.2963 0.2572 0.068 Uiso 1 1 calc R U . . .
C22 C 0.38047(15) 0.3544(4) 0.24054(19) 0.0569(13) Uani 1 1 d . . . . .
H22A H 0.3759 0.3124 0.2060 0.068 Uiso 1 1 calc R U . . .
H22B H 0.3937 0.4287 0.2372 0.068 Uiso 1 1 calc R U . . .
C23 C 0.44848(14) 0.2589(4) 0.27317(18) 0.0495(11) Uani 1 1 d . . . . .
H23A H 0.4647 0.3261 0.2667 0.059 Uiso 1 1 calc R U . . .
H23B H 0.4404 0.2118 0.2398 0.059 Uiso 1 1 calc R U . . .
C24 C 0.47755(15) 0.1927(4) 0.3205(2) 0.0554(12) Uani 1 1 d . . . . .
H24A H 0.4608 0.1259 0.3263 0.067 Uiso 1 1 calc R U . . .
H24B H 0.5037 0.1649 0.3110 0.067 Uiso 1 1 calc R U . . .
C25 C 0.51097(16) 0.1789(5) 0.4179(2) 0.0696(16) Uani 1 1 d . . . . .
H25A H 0.5288 0.2223 0.4501 0.084 Uiso 1 1 calc R U . . .
H25B H 0.5311 0.1245 0.4083 0.084 Uiso 1 1 calc R U . . .
C26 C 0.47527(19) 0.1136(5) 0.4331(2) 0.0777(16) Uani 1 1 d . . . . .
H26A H 0.4555 0.0750 0.4005 0.093 Uiso 1 1 calc R U . . .
H26B H 0.4893 0.0556 0.4608 0.093 Uiso 1 1 calc R U . . .
C27 C 0.41749(17) 0.1302(5) 0.4718(2) 0.0683(15) Uani 1 1 d . . . . .
H27A H 0.4323 0.0737 0.4999 0.082 Uiso 1 1 calc R U . . .
H27B H 0.3968 0.0899 0.4404 0.082 Uiso 1 1 calc R U . . .
C28 C 0.39237(17) 0.2112(5) 0.4946(2) 0.0631(14) Uani 1 1 d . . . . .
H28A H 0.3701 0.1699 0.5072 0.076 Uiso 1 1 calc R U . . .
H28B H 0.4131 0.2501 0.5265 0.076 Uiso 1 1 calc R U . . .
C29 C 0.34616(18) 0.3704(6) 0.4764(2) 0.0757(16) Uani 1 1 d . . . . .
H29A H 0.3671 0.4187 0.5041 0.091 Uiso 1 1 calc R U . . .
H29B H 0.3273 0.3292 0.4943 0.091 Uiso 1 1 calc R U . . .
C30 C 0.31738(17) 0.4429(6) 0.4309(2) 0.0787(17) Uani 1 1 d . . . . .
H30A H 0.2981 0.3931 0.4025 0.094 Uiso 1 1 calc R U . . .
H30B H 0.2978 0.4897 0.4456 0.094 Uiso 1 1 calc R U . . .
C31 C 0.35886(17) 0.6162(5) 0.4404(2) 0.0702(14) Uani 1 1 d . . . . .
H31A H 0.3691 0.5913 0.4790 0.084 Uiso 1 1 calc R U . . .
H31B H 0.3341 0.6701 0.4361 0.084 Uiso 1 1 calc R U . . .
C32 C 0.39626(17) 0.6763(5) 0.4283(2) 0.0660(14) Uani 1 1 d . . . . .
H32A H 0.3875 0.6957 0.3890 0.079 Uiso 1 1 calc R U . . .
H32B H 0.4031 0.7473 0.4496 0.079 Uiso 1 1 calc R U . . .
C33 C 0.47053(17) 0.6616(5) 0.43020(19) 0.0615(14) Uani 1 1 d . . . . .
H33A H 0.4780 0.7326 0.4514 0.074 Uiso 1 1 calc R U . . .
H33B H 0.4617 0.6809 0.3909 0.074 Uiso 1 1 calc R U . . .
C34 C 0.51010(16) 0.5870(5) 0.4443(2) 0.0621(15) Uani 1 1 d . . . . .
H34A H 0.5354 0.6271 0.4378 0.074 Uiso 1 1 calc R U . . .
H34B H 0.5187 0.5665 0.4835 0.074 Uiso 1 1 calc R U . . .
C35 C 0.53894(14) 0.4260(5) 0.4135(2) 0.0606(14) Uani 1 1 d . . . . .
H35A H 0.5512 0.3892 0.4496 0.073 Uiso 1 1 calc R U . . .
H35B H 0.5618 0.4779 0.4084 0.073 Uiso 1 1 calc R U . . .
C36 C 0.52772(14) 0.3380(4) 0.36936(19) 0.0529(12) Uani 1 1 d . . . . .
H36A H 0.5176 0.3766 0.3335 0.063 Uiso 1 1 calc R U . . .
H36B H 0.5552 0.2957 0.3712 0.063 Uiso 1 1 calc R U . . .
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'
Si Si 0.0817 0.0704 '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
Si2 Si1 Si2 106.66(5) . 2
Si2 Si1 Si3 60.94(5) . .
Si2 Si1 Si3 112.38(6) 2 .
Si2 Si1 Si4 112.43(7) . .
Si2 Si1 Si4 60.57(5) 2 .
Si3 Si1 Si4 65.66(5) . .
Si2 Si1 Sn 124.18(5) . .
Si2 Si1 Sn 129.16(6) 2 .
Si3 Si1 Sn 94.05(5) . .
Si4 Si1 Sn 97.00(5) . .
Si1 Si2 Si1 73.32(5) . 2
Si1 Si2 Si4 97.01(6) . 2
Si1 Si2 Si4 60.21(5) 2 2
Si1 Si2 Si3 60.06(5) . .
Si1 Si2 Si3 96.95(6) 2 .
Si4 Si2 Si3 62.51(5) 2 .
Si5 Si3 Si1 106.57(6) . .
Si5 Si3 Si2 113.12(6) . .
Si1 Si3 Si2 59.00(5) . .
Si5 Si3 Si4 58.26(4) . 2
Si1 Si3 Si4 93.80(6) . 2
Si2 Si3 Si4 58.52(5) . 2
Si5 Si3 Si4 56.88(4) . .
Si1 Si3 Si4 57.18(5) . .
Si2 Si3 Si4 104.30(6) . .
Si4 Si3 Si4 89.95(5) 2 .
Si5 Si4 Si1 106.44(6) . .
Si5 Si4 Si2 113.43(6) . 2
Si1 Si4 Si2 59.23(5) . 2
Si5 Si4 Si3 58.14(5) . 2
Si1 Si4 Si3 94.09(6) . 2
Si2 Si4 Si3 58.97(5) 2 2
Si5 Si4 Si3 56.76(4) . .
Si1 Si4 Si3 57.15(5) . .
Si2 Si4 Si3 104.66(6) 2 .
Si3 Si4 Si3 90.04(5) 2 .
Si3 Si5 Si3 99.01(9) 2 .
Si3 Si5 Si4 63.59(5) 2 .
Si3 Si5 Si4 66.36(6) . .
Si3 Si5 Si4 66.36(6) 2 2
Si3 Si5 Si4 63.59(5) . 2
Si4 Si5 Si4 98.73(9) . 2
C13B Sn C1 90.2(6) . .
C13B Sn C7 108.4(4) . .
C1 Sn C7 109.1(2) . .
C1 Sn C13A 110.0(5) . .
C7 Sn C13A 100.2(3) . .
C13B Sn Si1 116.0(4) . .
C1 Sn Si1 120.01(15) . .
C7 Sn Si1 111.14(12) . .
C13A Sn Si1 104.5(4) . .
C6 C1 C2 111.6(5) . .
C6 C1 Sn 117.9(4) . .
C2 C1 Sn 111.2(4) . .
C6 C1 H1 105.0 . .
C2 C1 H1 105.0 . .
Sn C1 H1 105.0 . .
C1 C2 C3 110.3(5) . .
C1 C2 H2A 109.6 . .
C3 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
C3 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
C4 C3 C2 113.6(7) . .
C4 C3 H3A 108.9 . .
C2 C3 H3A 108.9 . .
C4 C3 H3B 108.9 . .
C2 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
C3 C4 C5 112.7(6) . .
C3 C4 H4A 109.1 . .
C5 C4 H4A 109.1 . .
C3 C4 H4B 109.1 . .
C5 C4 H4B 109.1 . .
H4A C4 H4B 107.8 . .
C4 C5 C6 110.5(5) . .
C4 C5 H5A 109.5 . .
C6 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
C1 C6 C5 112.4(5) . .
C1 C6 H6A 109.1 . .
C5 C6 H6A 109.1 . .
C1 C6 H6B 109.1 . .
C5 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
C8 C7 C12 111.2(4) . .
C8 C7 Sn 109.5(3) . .
C12 C7 Sn 114.0(3) . .
C8 C7 H7 107.3 . .
C12 C7 H7 107.3 . .
Sn C7 H7 107.3 . .
C7 C8 C9 112.5(4) . .
C7 C8 H8A 109.1 . .
C9 C8 H8A 109.1 . .
C7 C8 H8B 109.1 . .
C9 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
C10 C9 C8 110.5(4) . .
C10 C9 H9A 109.6 . .
C8 C9 H9A 109.6 . .
C10 C9 H9B 109.6 . .
C8 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C11 C10 C9 110.8(4) . .
C11 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
C10 C11 C12 111.4(4) . .
C10 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C7 C12 C11 111.3(4) . .
C7 C12 H12A 109.4 . .
C11 C12 H12A 109.4 . .
C7 C12 H12B 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C14A C13A C18A 112.2(19) . .
C14A C13A Sn 109.7(15) . .
C18A C13A Sn 110.5(9) . .
C14A C13A H13A 108.1 . .
C18A C13A H13A 108.1 . .
Sn C13A H13A 108.1 . .
C13A C14A C15A 111(2) . .
C13A C14A H14A 109.5 . .
C15A C14A H14A 109.5 . .
C13A C14A H14B 109.5 . .
C15A C14A H14B 109.5 . .
H14A C14A H14B 108.1 . .
C16A C15A C14A 108.2(16) . .
C16A C15A H15A 110.1 . .
C14A C15A H15A 110.1 . .
C16A C15A H15B 110.1 . .
C14A C15A H15B 110.1 . .
H15A C15A H15B 108.4 . .
C15A C16A C17A 104.1(18) . .
C15A C16A H16A 110.9 . .
C17A C16A H16A 110.9 . .
C15A C16A H16B 110.9 . .
C17A C16A H16B 110.9 . .
H16A C16A H16B 109.0 . .
C18A C17A C16A 118.3(17) . .
C18A C17A H17A 107.7 . .
C16A C17A H17A 107.7 . .
C18A C17A H17B 107.7 . .
C16A C17A H17B 107.7 . .
H17A C17A H17B 107.1 . .
C17A C18A C13A 108.0(19) . .
C17A C18A H18A 110.1 . .
C13A C18A H18A 110.1 . .
C17A C18A H18B 110.1 . .
C13A C18A H18B 110.1 . .
H18A C18A H18B 108.4 . .
C18B C13B C14B 103.9(17) . .
C18B C13B Sn 114.0(10) . .
C14B C13B Sn 113.9(13) . .
C18B C13B H13B 108.3 . .
C14B C13B H13B 108.3 . .
Sn C13B H13B 108.3 . .
C15B C14B C13B 110.5(18) . .
C15B C14B H14C 109.5 . .
C13B C14B H14C 109.5 . .
C15B C14B H14D 109.5 . .
C13B C14B H14D 109.5 . .
H14C C14B H14D 108.1 . .
C14B C15B C16B 110(2) . .
C14B C15B H15C 109.8 . .
C16B C15B H15C 109.8 . .
C14B C15B H15D 109.8 . .
C16B C15B H15D 109.8 . .
H15C C15B H15D 108.2 . .
C17B C16B C15B 114(2) . .
C17B C16B H16C 108.8 . .
C15B C16B H16C 108.8 . .
C17B C16B H16D 108.8 . .
C15B C16B H16D 108.8 . .
H16C C16B H16D 107.7 . .
C16B C17B C18B 101(2) . .
C16B C17B H17C 111.6 . .
C18B C17B H17C 111.6 . .
C16B C17B H17D 111.6 . .
C18B C17B H17D 111.6 . .
H17C C17B H17D 109.4 . .
C13B C18B C17B 113.3(15) . .
C13B C18B H18C 108.9 . .
C17B C18B H18C 108.9 . .
C13B C18B H18D 108.9 . .
C17B C18B H18D 108.9 . .
H18C C18B H18D 107.7 . .
O6 K O2 101.64(9) . .
O6 K O1 125.97(10) . .
O2 K O1 59.79(9) . .
O6 K O4 132.57(10) . .
O2 K O4 119.29(10) . .
O1 K O4 96.48(9) . .
O6 K O3 95.21(10) . .
O2 K O3 98.59(10) . .
O1 K O3 135.08(10) . .
O4 K O3 57.96(10) . .
O6 K O5 60.17(9) . .
O2 K O5 139.77(9) . .
O1 K O5 100.04(9) . .
O4 K O5 95.90(10) . .
O3 K O5 117.47(9) . .
O6 K N2 61.27(11) . .
O2 K N2 60.94(9) . .
O1 K N2 120.30(10) . .
O4 K N2 117.97(11) . .
O3 K N2 60.89(9) . .
O5 K N2 120.87(10) . .
O6 K N1 119.63(11) . .
O2 K N1 119.49(10) . .
O1 K N1 60.33(10) . .
O4 K N1 60.56(11) . .
O3 K N1 117.67(10) . .
O5 K N1 59.86(10) . .
N2 K N1 178.52(11) . .
C30 N1 C31 110.3(4) . .
C30 N1 C19 110.8(4) . .
C31 N1 C19 108.9(4) . .
C30 N1 K 109.1(3) . .
C31 N1 K 109.8(3) . .
C19 N1 K 107.8(3) . .
C25 N2 C36 110.4(4) . .
C25 N2 C24 109.7(4) . .
C36 N2 C24 109.9(3) . .
C25 N2 K 109.9(3) . .
C36 N2 K 107.3(3) . .
C24 N2 K 109.5(2) . .
C20 O1 C21 112.5(3) . .
C20 O1 K 118.8(3) . .
C21 O1 K 116.1(3) . .
C22 O2 C23 111.0(3) . .
C22 O2 K 114.0(3) . .
C23 O2 K 118.1(2) . .
C26 O3 C27 111.1(4) . .
C26 O3 K 114.5(3) . .
C27 O3 K 115.8(3) . .
C28 O4 C29 111.0(4) . .
C28 O4 K 118.3(3) . .
C29 O4 K 115.3(3) . .
C32 O5 C33 110.7(4) . .
C32 O5 K 113.6(3) . .
C33 O5 K 108.9(3) . .
C35 O6 C34 112.3(3) . .
C35 O6 K 122.2(3) . .
C34 O6 K 120.7(3) . .
N1 C19 C20 114.6(5) . .
N1 C19 H19A 108.6 . .
C20 C19 H19A 108.6 . .
N1 C19 H19B 108.6 . .
C20 C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
O1 C20 C19 108.5(4) . .
O1 C20 H20A 110.0 . .
C19 C20 H20A 110.0 . .
O1 C20 H20B 110.0 . .
C19 C20 H20B 110.0 . .
H20A C20 H20B 108.4 . .
O1 C21 C22 108.8(4) . .
O1 C21 H21A 109.9 . .
C22 C21 H21A 109.9 . .
O1 C21 H21B 109.9 . .
C22 C21 H21B 109.9 . .
H21A C21 H21B 108.3 . .
O2 C22 C21 108.3(4) . .
O2 C22 H22A 110.0 . .
C21 C22 H22A 110.0 . .
O2 C22 H22B 110.0 . .
C21 C22 H22B 110.0 . .
H22A C22 H22B 108.4 . .
O2 C23 C24 109.3(3) . .
O2 C23 H23A 109.8 . .
C24 C23 H23A 109.8 . .
O2 C23 H23B 109.8 . .
C24 C23 H23B 109.8 . .
H23A C23 H23B 108.3 . .
N2 C24 C23 114.3(4) . .
N2 C24 H24A 108.7 . .
C23 C24 H24A 108.7 . .
N2 C24 H24B 108.7 . .
C23 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
N2 C25 C26 113.8(4) . .
N2 C25 H25A 108.8 . .
C26 C25 H25A 108.8 . .
N2 C25 H25B 108.8 . .
C26 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
O3 C26 C25 109.3(5) . .
O3 C26 H26A 109.8 . .
C25 C26 H26A 109.8 . .
O3 C26 H26B 109.8 . .
C25 C26 H26B 109.8 . .
H26A C26 H26B 108.3 . .
O3 C27 C28 109.8(4) . .
O3 C27 H27A 109.7 . .
C28 C27 H27A 109.7 . .
O3 C27 H27B 109.7 . .
C28 C27 H27B 109.7 . .
H27A C27 H27B 108.2 . .
O4 C28 C27 110.5(4) . .
O4 C28 H28A 109.5 . .
C27 C28 H28A 109.5 . .
O4 C28 H28B 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 108.1 . .
O4 C29 C30 109.7(4) . .
O4 C29 H29A 109.7 . .
C30 C29 H29A 109.7 . .
O4 C29 H29B 109.7 . .
C30 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
N1 C30 C29 114.6(4) . .
N1 C30 H30A 108.6 . .
C29 C30 H30A 108.6 . .
N1 C30 H30B 108.6 . .
C29 C30 H30B 108.6 . .
H30A C30 H30B 107.6 . .
N1 C31 C32 114.3(4) . .
N1 C31 H31A 108.7 . .
C32 C31 H31A 108.7 . .
N1 C31 H31B 108.7 . .
C32 C31 H31B 108.7 . .
H31A C31 H31B 107.6 . .
O5 C32 C31 109.4(4) . .
O5 C32 H32A 109.8 . .
C31 C32 H32A 109.8 . .
O5 C32 H32B 109.8 . .
C31 C32 H32B 109.8 . .
H32A C32 H32B 108.2 . .
O5 C33 C34 110.4(4) . .
O5 C33 H33A 109.6 . .
C34 C33 H33A 109.6 . .
O5 C33 H33B 109.6 . .
C34 C33 H33B 109.6 . .
H33A C33 H33B 108.1 . .
O6 C34 C33 109.6(4) . .
O6 C34 H34A 109.7 . .
C33 C34 H34A 109.7 . .
O6 C34 H34B 109.7 . .
C33 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
O6 C35 C36 109.7(4) . .
O6 C35 H35A 109.7 . .
C36 C35 H35A 109.7 . .
O6 C35 H35B 109.7 . .
C36 C35 H35B 109.7 . .
H35A C35 H35B 108.2 . .
N2 C36 C35 114.9(4) . .
N2 C36 H36A 108.6 . .
C35 C36 H36A 108.6 . .
N2 C36 H36B 108.6 . .
C35 C36 H36B 108.6 . .
H36A C36 H36B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 Si2 2.4296(18) .
Si1 Si2 2.4328(15) 2
Si1 Si3 2.4564(19) .
Si1 Si4 2.4572(19) .
Si1 Sn 2.5780(11) .
Si2 Si1 2.4327(15) 2
Si2 Si4 2.4660(18) 2
Si2 Si3 2.4778(19) .
Si3 Si5 2.4324(18) .
Si3 Si4 2.5649(17) 2
Si3 Si4 2.6641(17) .
Si4 Si5 2.4356(18) .
Si4 Si2 2.4660(18) 2
Si4 Si3 2.5649(17) 2
Si5 Si3 2.4324(18) 2
Si5 Si4 2.4356(18) 2
Sn C13B 2.144(14) .
Sn C1 2.186(6) .
Sn C7 2.201(4) .
Sn C13A 2.267(11) .
C1 C6 1.431(8) .
C1 C2 1.522(7) .
C1 H1 1.0000 .
C2 C3 1.593(9) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.392(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.514(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.567(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.523(6) .
C7 C12 1.526(6) .
C7 H7 1.0000 .
C8 C9 1.526(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.525(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.511(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.540(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13A C14A 1.40(3) .
C13A C18A 1.49(2) .
C13A H13A 1.0000 .
C14A C15A 1.68(4) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A C16A 1.49(3) .
C15A H15A 0.9900 .
C15A H15B 0.9900 .
C16A C17A 1.53(4) .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C17A C18A 1.43(4) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
C18A H18A 0.9900 .
C18A H18B 0.9900 .
C13B C18B 1.53(2) .
C13B C14B 1.69(3) .
C13B H13B 1.0000 .
C14B C15B 1.40(4) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B C16B 1.55(3) .
C15B H15C 0.9900 .
C15B H15D 0.9900 .
C16B C17B 1.51(4) .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C17B C18B 1.69(3) .
C17B H17C 0.9900 .
C17B H17D 0.9900 .
C18B H18C 0.9900 .
C18B H18D 0.9900 .
K O6 2.723(3) .
K O2 2.810(3) .
K O1 2.814(3) .
K O4 2.875(3) .
K O3 2.903(3) .
K O5 2.909(4) .
K N2 2.958(4) .
K N1 3.023(4) .
N1 C30 1.460(7) .
N1 C31 1.472(7) .
N1 C19 1.473(6) .
N2 C25 1.465(6) .
N2 C36 1.469(6) .
N2 C24 1.477(6) .
O1 C20 1.416(5) .
O1 C21 1.419(5) .
O2 C22 1.417(5) .
O2 C23 1.424(5) .
O3 C26 1.415(6) .
O3 C27 1.432(5) .
O4 C28 1.413(6) .
O4 C29 1.428(6) .
O5 C32 1.404(6) .
O5 C33 1.441(5) .
O6 C35 1.415(5) .
O6 C34 1.421(6) .
C19 C20 1.502(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.498(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.498(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.519(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.479(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.507(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.495(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.482(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.502(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
