#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:06:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179952 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/47/7024798.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_7024798
loop_
_publ_author_name
'Schrenk, Claudio'
'Schellenberg, Inga'
'Pöttgen, Rainer'
'Schnepf, Andreas'
_publ_section_title
;
 The formation of a metalloid Sn(10)[Si(SiMe(3))(3)](6) cluster compound
 and its relation to the alpha<-->beta tin phase transition.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1872
_journal_page_last               1876
_journal_paper_doi               10.1039/b921392a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C75 H185 Si24 Sn10'
_chemical_formula_weight         2948.29
_chemical_name_systematic
;
?
;
_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                99.29(3)
_cell_angle_beta                 97.33(3)
_cell_angle_gamma                102.66(3)
_cell_formula_units_Z            2
_cell_length_a                   18.996(4)
_cell_length_b                   19.115(4)
_cell_length_c                   19.318(4)
_cell_measurement_reflns_used    51206
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      1.37
_cell_volume                     6657(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46253
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.8554
_exptl_absorpt_correction_T_min  0.4924
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2942
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1166
_refine_ls_number_reflns         23536
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0398
_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)+(0.0557P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                19216
_reflns_number_total             23536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b921392a.txt
_cod_data_source_block           cls14p-1
_cod_original_cell_volume        6657(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024798
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.74898(2) 0.245620(17) 0.320815(17) 0.02848(8) Uani 1 1 d . . .
Sn2 Sn 0.78136(2) 0.138507(16) 0.216717(17) 0.02741(8) Uani 1 1 d . . .
Sn3 Sn 0.912007(19) 0.244085(17) 0.202562(17) 0.02719(8) Uani 1 1 d . A .
Sn4 Sn 0.82062(2) 0.231258(17) 0.060091(17) 0.02777(8) Uani 1 1 d . . .
Sn5 Sn 0.767144(19) 0.416702(16) 0.237424(18) 0.02799(8) Uani 1 1 d . . .
Sn6 Sn 0.651193(19) 0.281097(17) 0.211490(17) 0.02692(8) Uani 1 1 d . . .
Sn7 Sn 0.683158(19) 0.164856(17) 0.103042(17) 0.02800(8) Uani 1 1 d . . .
Sn8 Sn 0.87612(2) 0.355952(18) 0.311896(17) 0.02958(8) Uani 1 1 d . . .
Sn9 Sn 0.88236(2) 0.380421(17) 0.155616(18) 0.02948(8) Uani 1 1 d . . .
Sn10 Sn 0.71982(2) 0.328721(18) 0.087471(17) 0.03005(8) Uani 1 1 d . . .
Si1 Si 0.73928(10) 0.25432(8) 0.45670(7) 0.0388(4) Uani 1 1 d . . .
Si2 Si 0.77119(9) -0.00306(7) 0.19870(7) 0.0356(3) Uani 1 1 d . . .
Si3 Si 1.05696(8) 0.26813(8) 0.22676(8) 0.0345(3) Uani 1 1 d . . .
Si4 Si 0.81820(9) 0.23236(7) -0.07788(7) 0.0315(3) Uani 1 1 d . B .
Si5 Si 0.79056(9) 0.55830(7) 0.23910(8) 0.0356(3) Uani 1 1 d . C .
Si6 Si 0.51030(9) 0.27276(9) 0.18460(8) 0.0381(3) Uani 1 1 d . . .
Si10 Si 0.62577(12) 0.20031(12) 0.48534(10) 0.0551(5) Uani 1 1 d . . .
Si11 Si 0.82406(11) 0.19188(9) 0.49942(8) 0.0450(4) Uani 1 1 d . . .
Si12 Si 0.78343(11) 0.37716(9) 0.51568(8) 0.0461(4) Uani 1 1 d . . .
Si20 Si 0.84768(11) -0.03485(8) 0.28851(9) 0.0464(4) Uani 1 1 d . . .
Si21 Si 0.79748(12) -0.04208(8) 0.08497(8) 0.0479(4) Uani 1 1 d . . .
Si22 Si 0.64795(11) -0.05753(9) 0.19948(9) 0.0501(4) Uani 1 1 d . . .
Si30 Si 1.09249(16) 0.16029(13) 0.18902(16) 0.0686(8) Uani 0.854(4) 1 d PU A 1
Si31 Si 1.10933(12) 0.30703(14) 0.34973(11) 0.0536(6) Uani 0.854(4) 1 d P A 1
Si32 Si 1.11088(13) 0.35866(12) 0.16873(13) 0.0527(6) Uani 0.854(4) 1 d PU A 1
Si33 Si 1.0987(8) 0.1785(7) 0.2676(7) 0.054(4) Uani 0.146(4) 1 d PU A 2
Si35 Si 1.0996(8) 0.2793(10) 0.1134(7) 0.063(4) Uani 0.146(4) 1 d PU A 2
Si34 Si 1.1111(8) 0.3782(7) 0.3058(9) 0.066(5) Uani 0.146(4) 1 d P A 2
Si40 Si 0.89448(11) 0.16033(9) -0.12289(9) 0.0446(4) Uani 1 1 d . . .
Si41 Si 0.84956(10) 0.34875(8) -0.10685(8) 0.0397(4) Uani 1 1 d . . .
Si42 Si 0.69791(10) 0.17563(8) -0.13892(8) 0.0376(3) Uani 1 1 d . . .
Si50 Si 0.70003(12) 0.60300(10) 0.29140(11) 0.0562(5) Uani 1 1 d . . .
Si51 Si 0.79120(11) 0.58862(9) 0.12576(9) 0.0479(4) Uani 1 1 d . . .
Si52 Si 0.90429(11) 0.61290(8) 0.31367(10) 0.0478(4) Uani 1 1 d . . .
Si60 Si 0.47453(12) 0.31266(14) 0.07950(11) 0.0637(6) Uani 1 1 d . . .
Si61 Si 0.47839(10) 0.34013(11) 0.28482(10) 0.0501(4) Uani 1 1 d . . .
Si62 Si 0.45483(10) 0.14701(10) 0.16943(9) 0.0469(4) Uani 1 1 d . . .
C10A C 0.6368(6) 0.1867(5) 0.5801(4) 0.072(2) Uani 1 1 d . . .
H10A H 0.5890 0.1642 0.5909 0.108 Uiso 1 1 calc R . .
H10B H 0.6572 0.2341 0.6123 0.108 Uiso 1 1 calc R . .
H10C H 0.6701 0.1547 0.5864 0.108 Uiso 1 1 calc R . .
C10B C 0.5863(6) 0.1078(5) 0.4294(5) 0.086(3) Uani 1 1 d . . .
H10D H 0.5392 0.0865 0.4423 0.128 Uiso 1 1 calc R . .
H10E H 0.6199 0.0765 0.4372 0.128 Uiso 1 1 calc R . .
H10F H 0.5791 0.1116 0.3791 0.128 Uiso 1 1 calc R . .
C10C C 0.5596(6) 0.2582(7) 0.4752(7) 0.109(4) Uani 1 1 d . . .
H10G H 0.5130 0.2342 0.4874 0.163 Uiso 1 1 calc R . .
H10H H 0.5517 0.2649 0.4258 0.163 Uiso 1 1 calc R . .
H10I H 0.5792 0.3059 0.5069 0.163 Uiso 1 1 calc R . .
C11C C 0.9114(4) 0.2189(3) 0.4649(4) 0.0522(16) Uani 1 1 d . . .
H11A H 0.9462 0.1925 0.4831 0.078 Uiso 1 1 calc R . .
H11B H 0.9321 0.2716 0.4807 0.078 Uiso 1 1 calc R . .
H11C H 0.9018 0.2068 0.4128 0.078 Uiso 1 1 calc R . .
C11B C 0.7847(4) 0.0914(3) 0.4713(4) 0.0594(18) Uani 1 1 d . . .
H11D H 0.8201 0.0654 0.4892 0.089 Uiso 1 1 calc R . .
H11E H 0.7736 0.0783 0.4193 0.089 Uiso 1 1 calc R . .
H11F H 0.7396 0.0777 0.4908 0.089 Uiso 1 1 calc R . .
C11A C 0.8460(5) 0.2144(4) 0.5993(4) 0.067(2) Uani 1 1 d . . .
H11G H 0.8814 0.1878 0.6158 0.100 Uiso 1 1 calc R . .
H11H H 0.8011 0.2001 0.6189 0.100 Uiso 1 1 calc R . .
H11I H 0.8670 0.2671 0.6152 0.100 Uiso 1 1 calc R . .
C12C C 0.7450(4) 0.4408(3) 0.4671(4) 0.0552(17) Uani 1 1 d . . .
H12A H 0.7647 0.4911 0.4935 0.083 Uiso 1 1 calc R . .
H12B H 0.6915 0.4281 0.4627 0.083 Uiso 1 1 calc R . .
H12C H 0.7584 0.4366 0.4195 0.083 Uiso 1 1 calc R . .
C12B C 0.8854(4) 0.4058(4) 0.5273(4) 0.062(2) Uani 1 1 d . . .
H12D H 0.9025 0.4570 0.5519 0.093 Uiso 1 1 calc R . .
H12E H 0.9007 0.4004 0.4805 0.093 Uiso 1 1 calc R . .
H12F H 0.9067 0.3749 0.5556 0.093 Uiso 1 1 calc R . .
C12A C 0.7564(6) 0.3890(4) 0.6062(4) 0.075(2) Uani 1 1 d . . .
H12G H 0.7749 0.4402 0.6305 0.112 Uiso 1 1 calc R . .
H12H H 0.7773 0.3577 0.6342 0.112 Uiso 1 1 calc R . .
H12I H 0.7029 0.3752 0.6013 0.112 Uiso 1 1 calc R . .
C20C C 0.7937(5) -0.0872(4) 0.3469(4) 0.068(2) Uani 1 1 d . . .
H20A H 0.8274 -0.0993 0.3833 0.102 Uiso 1 1 calc R . .
H20B H 0.7614 -0.1324 0.3178 0.102 Uiso 1 1 calc R . .
H20C H 0.7643 -0.0573 0.3699 0.102 Uiso 1 1 calc R . .
C20B C 0.9078(4) 0.0512(3) 0.3454(3) 0.0528(17) Uani 1 1 d . . .
H20D H 0.9400 0.0391 0.3831 0.079 Uiso 1 1 calc R . .
H20E H 0.8774 0.0811 0.3669 0.079 Uiso 1 1 calc R . .
H20F H 0.9375 0.0786 0.3161 0.079 Uiso 1 1 calc R . .
C20A C 0.9058(5) -0.0935(4) 0.2500(4) 0.075(3) Uani 1 1 d . . .
H20G H 0.9367 -0.1056 0.2887 0.112 Uiso 1 1 calc R . .
H20H H 0.9368 -0.0669 0.2211 0.112 Uiso 1 1 calc R . .
H20I H 0.8742 -0.1386 0.2202 0.112 Uiso 1 1 calc R . .
C21A C 0.7387(4) -0.0134(5) 0.0158(4) 0.065(2) Uani 1 1 d . . .
H21A H 0.7502 -0.0301 -0.0311 0.098 Uiso 1 1 calc R . .
H21B H 0.7477 0.0400 0.0255 0.098 Uiso 1 1 calc R . .
H21C H 0.6871 -0.0351 0.0166 0.098 Uiso 1 1 calc R . .
C21B C 0.8941(5) -0.0001(7) 0.0776(5) 0.102(4) Uani 1 1 d . . .
H21D H 0.9029 -0.0176 0.0297 0.153 Uiso 1 1 calc R . .
H21E H 0.9276 -0.0140 0.1128 0.153 Uiso 1 1 calc R . .
H21F H 0.9023 0.0532 0.0863 0.153 Uiso 1 1 calc R . .
C21C C 0.7796(12) -0.1432(5) 0.0633(6) 0.193(10) Uani 1 1 d . . .
H21G H 0.7908 -0.1583 0.0158 0.290 Uiso 1 1 calc R . .
H21H H 0.7279 -0.1648 0.0639 0.290 Uiso 1 1 calc R . .
H21I H 0.8105 -0.1598 0.0986 0.290 Uiso 1 1 calc R . .
C22A C 0.5832(4) -0.0343(4) 0.1307(4) 0.0537(16) Uani 1 1 d . . .
H22A H 0.5328 -0.0585 0.1336 0.081 Uiso 1 1 calc R . .
H22B H 0.5938 -0.0510 0.0834 0.081 Uiso 1 1 calc R . .
H22C H 0.5891 0.0187 0.1392 0.081 Uiso 1 1 calc R . .
C22C C 0.6315(6) -0.1599(4) 0.1802(7) 0.118(5) Uani 1 1 d . . .
H22D H 0.5800 -0.1820 0.1807 0.178 Uiso 1 1 calc R . .
H22E H 0.6625 -0.1750 0.2167 0.178 Uiso 1 1 calc R . .
H22F H 0.6435 -0.1760 0.1333 0.178 Uiso 1 1 calc R . .
C22B C 0.6230(6) -0.0269(7) 0.2885(4) 0.101(3) Uani 1 1 d . . .
H22G H 0.5715 -0.0499 0.2883 0.152 Uiso 1 1 calc R . .
H22H H 0.6306 0.0264 0.2981 0.152 Uiso 1 1 calc R . .
H22I H 0.6540 -0.0411 0.3257 0.152 Uiso 1 1 calc R . .
C30A C 1.0442(5) 0.0837(4) 0.2243(5) 0.076(2) Uani 1 1 d . A 1
H30A H 1.0551 0.0953 0.2764 0.113 Uiso 1 1 calc R A 1
H30B H 1.0603 0.0397 0.2068 0.113 Uiso 1 1 calc R A 1
H30C H 0.9914 0.0750 0.2085 0.113 Uiso 1 1 calc R A 1
C30B C 1.1933(7) 0.1729(7) 0.2261(10) 0.153(6) Uani 1 1 d . A 1
H30C H 1.2082 0.1278 0.2103 0.230 Uiso 1 1 calc R A 1
H30D H 1.2008 0.1842 0.2782 0.230 Uiso 1 1 calc R A 1
H30E H 1.2228 0.2132 0.2088 0.230 Uiso 1 1 calc R A 1
C30C C 1.0720(11) 0.1379(6) 0.0885(7) 0.181(9) Uani 1 1 d . A 1
H30F H 1.0865 0.0928 0.0713 0.272 Uiso 1 1 calc R A 1
H30G H 1.0996 0.1781 0.0696 0.272 Uiso 1 1 calc R A 1
H30H H 1.0195 0.1310 0.0724 0.272 Uiso 1 1 calc R A 1
C31A C 1.0768(5) 0.3820(5) 0.3956(4) 0.081(3) Uani 1 1 d . A 1
H31A H 1.1005 0.3951 0.4456 0.121 Uiso 1 1 calc R A 1
H31B H 1.0237 0.3666 0.3928 0.121 Uiso 1 1 calc R A 1
H31C H 1.0889 0.4244 0.3730 0.121 Uiso 1 1 calc R A 1
C31B C 1.0932(7) 0.2278(7) 0.3974(6) 0.107(4) Uani 1 1 d . A 1
H31D H 1.1150 0.2448 0.4478 0.161 Uiso 1 1 calc R A 1
H31E H 1.1158 0.1900 0.3760 0.161 Uiso 1 1 calc R A 1
H31F H 1.0405 0.2074 0.3932 0.161 Uiso 1 1 calc R A 1
C31C C 1.2116(6) 0.3472(8) 0.3569(7) 0.123(5) Uani 1 1 d . A 1
H31G H 1.2340 0.3635 0.4072 0.184 Uiso 1 1 calc R A 1
H31H H 1.2193 0.3889 0.3328 0.184 Uiso 1 1 calc R A 1
H31I H 1.2340 0.3098 0.3345 0.184 Uiso 1 1 calc R A 1
C32B C 1.0611(6) 0.3437(6) 0.0754(5) 0.084(3) Uani 1 1 d . A 1
H32A H 1.0844 0.3821 0.0518 0.126 Uiso 1 1 calc R A 1
H32B H 1.0100 0.3452 0.0764 0.126 Uiso 1 1 calc R A 1
H32C H 1.0627 0.2958 0.0493 0.126 Uiso 1 1 calc R A 1
C32A C 1.1087(6) 0.4517(4) 0.2185(7) 0.108(4) Uani 1 1 d . A 1
H32D H 1.1314 0.4895 0.1939 0.162 Uiso 1 1 calc R A 1
H32E H 1.1358 0.4602 0.2670 0.162 Uiso 1 1 calc R A 1
H32F H 1.0578 0.4535 0.2204 0.162 Uiso 1 1 calc R A 1
C32C C 1.2073(6) 0.3550(7) 0.1592(8) 0.118(4) Uani 1 1 d . A 1
H32G H 1.2283 0.3936 0.1346 0.178 Uiso 1 1 calc R A 1
H32H H 1.2071 0.3073 0.1315 0.178 Uiso 1 1 calc R A 1
H32I H 1.2368 0.3623 0.2064 0.178 Uiso 1 1 calc R A 1
C40B C 0.8661(12) 0.1241(10) -0.2215(9) 0.057(5) Uani 0.50 1 d P B 1
H40A H 0.8991 0.0946 -0.2381 0.085 Uiso 0.50 1 calc PR B 1
H40B H 0.8687 0.1651 -0.2465 0.085 Uiso 0.50 1 calc PR B 1
H40C H 0.8159 0.0937 -0.2312 0.085 Uiso 0.50 1 calc PR B 1
C40A C 0.8960(9) 0.0827(8) -0.0784(7) 0.052(3) Uani 0.50 1 d P B 1
H40D H 0.9283 0.0545 -0.0988 0.077 Uiso 0.50 1 calc PR B 1
H40E H 0.8463 0.0513 -0.0854 0.077 Uiso 0.50 1 calc PR B 1
H40F H 0.9141 0.1008 -0.0274 0.077 Uiso 0.50 1 calc PR B 1
C40C C 0.9911(9) 0.2214(9) -0.1122(11) 0.064(4) Uani 0.50 1 d P B 1
H40G H 1.0235 0.1923 -0.1307 0.095 Uiso 0.50 1 calc PR B 1
H40H H 1.0094 0.2425 -0.0617 0.095 Uiso 0.50 1 calc PR B 1
H40I H 0.9898 0.2608 -0.1388 0.095 Uiso 0.50 1 calc PR B 1
C41C C 0.7674(8) 0.3914(8) -0.1035(8) 0.040(3) Uani 0.50 1 d P B 1
H41A H 0.7797 0.4400 -0.1156 0.061 Uiso 0.50 1 calc PR B 1
H41B H 0.7551 0.3958 -0.0555 0.061 Uiso 0.50 1 calc PR B 1
H41C H 0.7253 0.3603 -0.1378 0.061 Uiso 0.50 1 calc PR B 1
C41A C 0.8315(11) 0.3406(9) -0.2054(8) 0.048(4) Uani 0.50 1 d P B 1
H41D H 0.8446 0.3893 -0.2171 0.073 Uiso 0.50 1 calc PR B 1
H41E H 0.7794 0.3183 -0.2234 0.073 Uiso 0.50 1 calc PR B 1
H41F H 0.8609 0.3100 -0.2274 0.073 Uiso 0.50 1 calc PR B 1
C41B C 0.9306(8) 0.4129(8) -0.0452(8) 0.040(3) Uani 0.50 1 d P B 1
H41G H 0.9407 0.4602 -0.0602 0.061 Uiso 0.50 1 calc PR B 1
H41H H 0.9735 0.3923 -0.0467 0.061 Uiso 0.50 1 calc PR B 1
H41I H 0.9200 0.4197 0.0034 0.061 Uiso 0.50 1 calc PR B 1
C42B C 0.6242(7) 0.2075(6) -0.0989(6) 0.036(3) Uani 0.50 1 d P B 1
H42A H 0.5766 0.1811 -0.1276 0.055 Uiso 0.50 1 calc PR B 1
H42B H 0.6311 0.2600 -0.0976 0.055 Uiso 0.50 1 calc PR B 1
H42C H 0.6260 0.1981 -0.0504 0.055 Uiso 0.50 1 calc PR B 1
C42A C 0.6788(10) 0.0702(7) -0.1433(8) 0.047(4) Uani 0.50 1 d P B 1
H42D H 0.6290 0.0467 -0.1686 0.070 Uiso 0.50 1 calc PR B 1
H42E H 0.6837 0.0603 -0.0949 0.070 Uiso 0.50 1 calc PR B 1
H42F H 0.7140 0.0506 -0.1685 0.070 Uiso 0.50 1 calc PR B 1
C42C C 0.6868(11) 0.1900(8) -0.2335(8) 0.049(4) Uani 0.50 1 d P B 1
H42G H 0.6367 0.1660 -0.2577 0.074 Uiso 0.50 1 calc PR B 1
H42H H 0.7214 0.1689 -0.2584 0.074 Uiso 0.50 1 calc PR B 1
H42I H 0.6965 0.2425 -0.2336 0.074 Uiso 0.50 1 calc PR B 1
C40D C 0.8479(19) 0.0600(13) -0.1266(19) 0.144(12) Uani 0.50 1 d P B 2
H40J H 0.8787 0.0289 -0.1453 0.216 Uiso 0.50 1 calc PR B 2
H40K H 0.8002 0.0470 -0.1578 0.216 Uiso 0.50 1 calc PR B 2
H40L H 0.8411 0.0526 -0.0787 0.216 Uiso 0.50 1 calc PR B 2
C40F C 0.9862(18) 0.182(2) -0.0701(16) 0.19(2) Uani 0.50 1 d P B 2
H40M H 1.0148 0.1502 -0.0921 0.284 Uiso 0.50 1 calc PR B 2
H40N H 0.9826 0.1738 -0.0218 0.284 Uiso 0.50 1 calc PR B 2
H40O H 1.0105 0.2331 -0.0682 0.284 Uiso 0.50 1 calc PR B 2
C40E C 0.9030(16) 0.1607(16) -0.2157(13) 0.100(9) Uani 0.50 1 d P B 2
H40P H 0.9357 0.1300 -0.2302 0.149 Uiso 0.50 1 calc PR B 2
H40Q H 0.9233 0.2109 -0.2213 0.149 Uiso 0.50 1 calc PR B 2
H40R H 0.8546 0.1416 -0.2456 0.149 Uiso 0.50 1 calc PR B 2
C41E C 0.9467(14) 0.3950(10) -0.0765(9) 0.082(7) Uani 0.50 1 d P B 2
H41J H 0.9567 0.4431 -0.0899 0.122 Uiso 0.50 1 calc PR B 2
H41K H 0.9769 0.3655 -0.0987 0.122 Uiso 0.50 1 calc PR B 2
H41L H 0.9582 0.4011 -0.0246 0.122 Uiso 0.50 1 calc PR B 2
C41F C 0.7958(15) 0.4103(9) -0.0676(11) 0.079(7) Uani 0.50 1 d P B 2
H41M H 0.8105 0.4581 -0.0809 0.119 Uiso 0.50 1 calc PR B 2
H41N H 0.8050 0.4163 -0.0157 0.119 Uiso 0.50 1 calc PR B 2
H41O H 0.7436 0.3891 -0.0856 0.119 Uiso 0.50 1 calc PR B 2
C41D C 0.8682(12) 0.3346(10) -0.2003(9) 0.058(5) Uani 0.50 1 d P B 2
H41P H 0.8816 0.3820 -0.2146 0.087 Uiso 0.50 1 calc PR B 2
H41Q H 0.8243 0.3038 -0.2322 0.087 Uiso 0.50 1 calc PR B 2
H41R H 0.9087 0.3105 -0.2028 0.087 Uiso 0.50 1 calc PR B 2
C42E C 0.6372(11) 0.2426(12) -0.1271(12) 0.090(7) Uani 0.50 1 d P B 2
H42J H 0.5875 0.2189 -0.1525 0.134 Uiso 0.50 1 calc PR B 2
H42K H 0.6570 0.2857 -0.1465 0.134 Uiso 0.50 1 calc PR B 2
H42L H 0.6361 0.2574 -0.0764 0.134 Uiso 0.50 1 calc PR B 2
C42D C 0.6556(14) 0.0926(11) -0.1123(12) 0.100(9) Uani 0.50 1 d P B 2
H42M H 0.6062 0.0728 -0.1400 0.150 Uiso 0.50 1 calc PR B 2
H42N H 0.6526 0.1031 -0.0615 0.150 Uiso 0.50 1 calc PR B 2
H42O H 0.6849 0.0568 -0.1208 0.150 Uiso 0.50 1 calc PR B 2
C42F C 0.6983(11) 0.1569(13) -0.2364(9) 0.070(5) Uani 0.50 1 d P B 2
H42P H 0.6485 0.1334 -0.2617 0.105 Uiso 0.50 1 calc PR B 2
H42Q H 0.7305 0.1244 -0.2470 0.105 Uiso 0.50 1 calc PR B 2
H42R H 0.7161 0.2030 -0.2519 0.105 Uiso 0.50 1 calc PR B 2
C50B C 0.708(2) 0.697(2) 0.282(3) 0.108(16) Uani 0.50 1 d P C 1
H50A H 0.6700 0.7152 0.3038 0.162 Uiso 0.50 1 calc PR C 1
H50B H 0.7013 0.6990 0.2314 0.162 Uiso 0.50 1 calc PR C 1
H50C H 0.7563 0.7263 0.3057 0.162 Uiso 0.50 1 calc PR C 1
C50A C 0.605(2) 0.553(2) 0.253(3) 0.081(13) Uani 0.50 1 d P C 1
H50D H 0.5716 0.5753 0.2781 0.122 Uiso 0.50 1 calc PR C 1
H50E H 0.5983 0.5019 0.2582 0.122 Uiso 0.50 1 calc PR C 1
H50F H 0.5959 0.5552 0.2025 0.122 Uiso 0.50 1 calc PR C 1
C50C C 0.6911(18) 0.5839(12) 0.3800(18) 0.072(8) Uani 0.50 1 d P C 1
H50G H 0.6522 0.6044 0.3975 0.108 Uiso 0.50 1 calc PR C 1
H50H H 0.7375 0.6062 0.4125 0.108 Uiso 0.50 1 calc PR C 1
H50I H 0.6788 0.5309 0.3775 0.108 Uiso 0.50 1 calc PR C 1
C51B C 0.8388(11) 0.5381(7) 0.0693(9) 0.055(4) Uani 0.50 1 d P C 1
H51A H 0.8368 0.5537 0.0234 0.083 Uiso 0.50 1 calc PR C 1
H51B H 0.8157 0.4857 0.0619 0.083 Uiso 0.50 1 calc PR C 1
H51C H 0.8901 0.5473 0.0920 0.083 Uiso 0.50 1 calc PR C 1
C51A C 0.7955(15) 0.6853(16) 0.1276(18) 0.073(8) Uani 0.50 1 d P C 1
H51D H 0.7956 0.6952 0.0793 0.109 Uiso 0.50 1 calc PR C 1
H51E H 0.8403 0.7152 0.1589 0.109 Uiso 0.50 1 calc PR C 1
H51F H 0.7528 0.6975 0.1455 0.109 Uiso 0.50 1 calc PR C 1
C51C C 0.7070(11) 0.5333(9) 0.0587(9) 0.067(5) Uani 0.50 1 d P C 1
H51G H 0.7096 0.5478 0.0125 0.101 Uiso 0.50 1 calc PR C 1
H51H H 0.6627 0.5427 0.0755 0.101 Uiso 0.50 1 calc PR C 1
H51I H 0.7053 0.4811 0.0537 0.101 Uiso 0.50 1 calc PR C 1
C52A C 0.9125(12) 0.5749(11) 0.3994(12) 0.050(5) Uani 0.50 1 d P C 1
H52A H 0.9603 0.5987 0.4290 0.074 Uiso 0.50 1 calc PR C 1
H52B H 0.9078 0.5220 0.3875 0.074 Uiso 0.50 1 calc PR C 1
H52C H 0.8736 0.5844 0.4257 0.074 Uiso 0.50 1 calc PR C 1
C52C C 0.9193(19) 0.7187(12) 0.3454(11) 0.085(9) Uani 0.50 1 d P C 1
H52D H 0.9672 0.7386 0.3761 0.127 Uiso 0.50 1 calc PR C 1
H52E H 0.8807 0.7282 0.3721 0.127 Uiso 0.50 1 calc PR C 1
H52F H 0.9176 0.7421 0.3039 0.127 Uiso 0.50 1 calc PR C 1
C52B C 0.9780(12) 0.5725(10) 0.2833(10) 0.056(5) Uani 0.50 1 d P C 1
H52G H 1.0244 0.5963 0.3152 0.084 Uiso 0.50 1 calc PR C 1
H52H H 0.9825 0.5798 0.2348 0.084 Uiso 0.50 1 calc PR C 1
H52I H 0.9659 0.5200 0.2837 0.084 Uiso 0.50 1 calc PR C 1
C50F C 0.7182(15) 0.6094(11) 0.3932(14) 0.056(6) Uani 0.50 1 d P C 2
H50J H 0.6801 0.6282 0.4144 0.083 Uiso 0.50 1 calc PR C 2
H50K H 0.7662 0.6426 0.4134 0.083 Uiso 0.50 1 calc PR C 2
H50L H 0.7176 0.5608 0.4036 0.083 Uiso 0.50 1 calc PR C 2
C50E C 0.712(3) 0.7056(18) 0.290(2) 0.090(13) Uani 0.50 1 d P C 2
H50M H 0.6733 0.7230 0.3120 0.134 Uiso 0.50 1 calc PR C 2
H50N H 0.7075 0.7127 0.2406 0.134 Uiso 0.50 1 calc PR C 2
H50O H 0.7597 0.7332 0.3165 0.134 Uiso 0.50 1 calc PR C 2
C50D C 0.6081(19) 0.547(3) 0.237(3) 0.080(12) Uani 0.50 1 d P C 2
H50P H 0.5683 0.5642 0.2564 0.121 Uiso 0.50 1 calc PR C 2
H50Q H 0.6028 0.4956 0.2380 0.121 Uiso 0.50 1 calc PR C 2
H50R H 0.6060 0.5541 0.1871 0.121 Uiso 0.50 1 calc PR C 2
C51F C 0.6964(11) 0.5781(13) 0.0810(11) 0.086(6) Uani 0.50 1 d P C 2
H51J H 0.6972 0.5909 0.0339 0.129 Uiso 0.50 1 calc PR C 2
H51K H 0.6730 0.6106 0.1096 0.129 Uiso 0.50 1 calc PR C 2
H51L H 0.6687 0.5274 0.0757 0.129 Uiso 0.50 1 calc PR C 2
C51E C 0.8762(13) 0.5700(10) 0.0914(10) 0.069(5) Uani 0.50 1 d P C 2
H51M H 0.8770 0.5826 0.0442 0.103 Uiso 0.50 1 calc PR C 2
H51N H 0.8754 0.5181 0.0880 0.103 Uiso 0.50 1 calc PR C 2
H51O H 0.9201 0.5997 0.1242 0.103 Uiso 0.50 1 calc PR C 2
C51D C 0.8400(19) 0.6919(15) 0.140(2) 0.106(13) Uani 0.50 1 d P C 2
H51P H 0.8413 0.7064 0.0935 0.159 Uiso 0.50 1 calc PR C 2
H51Q H 0.8901 0.7004 0.1652 0.159 Uiso 0.50 1 calc PR C 2
H51R H 0.8132 0.7210 0.1679 0.159 Uiso 0.50 1 calc PR C 2
C52D C 0.8954(17) 0.597(2) 0.4020(18) 0.101(12) Uani 0.50 1 d P C 2
H52J H 0.9421 0.6195 0.4341 0.152 Uiso 0.50 1 calc PR C 2
H52K H 0.8821 0.5446 0.4011 0.152 Uiso 0.50 1 calc PR C 2
H52L H 0.8572 0.6193 0.4190 0.152 Uiso 0.50 1 calc PR C 2
C52E C 0.9795(14) 0.6007(11) 0.2664(13) 0.072(6) Uani 0.50 1 d P C 2
H52M H 1.0263 0.6237 0.2981 0.108 Uiso 0.50 1 calc PR C 2
H52N H 0.9767 0.6234 0.2245 0.108 Uiso 0.50 1 calc PR C 2
H52O H 0.9759 0.5483 0.2513 0.108 Uiso 0.50 1 calc PR C 2
C52F C 0.9245(15) 0.7087(14) 0.3156(19) 0.116(15) Uani 0.50 1 d P C 2
H52P H 0.9717 0.7323 0.3464 0.173 Uiso 0.50 1 calc PR C 2
H52Q H 0.8860 0.7290 0.3342 0.173 Uiso 0.50 1 calc PR C 2
H52R H 0.9269 0.7176 0.2673 0.173 Uiso 0.50 1 calc PR C 2
C60B C 0.4973(6) 0.2581(6) 0.0003(4) 0.084(3) Uani 1 1 d . . .
H60A H 0.4818 0.2761 -0.0424 0.127 Uiso 1 1 calc R . .
H60B H 0.4719 0.2066 -0.0050 0.127 Uiso 1 1 calc R . .
H60C H 0.5503 0.2629 0.0065 0.127 Uiso 1 1 calc R . .
C60A C 0.5174(6) 0.4089(5) 0.0819(5) 0.094(3) Uani 1 1 d . . .
H60D H 0.5005 0.4222 0.0368 0.141 Uiso 1 1 calc R . .
H60E H 0.5707 0.4164 0.0889 0.141 Uiso 1 1 calc R . .
H60F H 0.5039 0.4397 0.1212 0.141 Uiso 1 1 calc R . .
C60C C 0.3727(6) 0.3024(9) 0.0653(6) 0.127(5) Uani 1 1 d . . .
H60G H 0.3577 0.3189 0.0216 0.190 Uiso 1 1 calc R . .
H60H H 0.3598 0.3320 0.1058 0.190 Uiso 1 1 calc R . .
H60I H 0.3477 0.2509 0.0612 0.190 Uiso 1 1 calc R . .
C61B C 0.5633(4) 0.3895(4) 0.3487(4) 0.0558(17) Uani 1 1 d . . .
H61A H 0.5505 0.4175 0.3902 0.084 Uiso 1 1 calc R . .
H61B H 0.5949 0.4229 0.3255 0.084 Uiso 1 1 calc R . .
H61C H 0.5893 0.3541 0.3638 0.084 Uiso 1 1 calc R . .
C61A C 0.4169(5) 0.2811(5) 0.3314(4) 0.080(3) Uani 1 1 d . . .
H61D H 0.4054 0.3114 0.3723 0.120 Uiso 1 1 calc R . .
H61E H 0.4415 0.2453 0.3479 0.120 Uiso 1 1 calc R . .
H61F H 0.3716 0.2555 0.2985 0.120 Uiso 1 1 calc R . .
C61C C 0.4276(5) 0.4083(6) 0.2580(5) 0.088(3) Uani 1 1 d . . .
H61G H 0.4151 0.4354 0.3003 0.132 Uiso 1 1 calc R . .
H61H H 0.3826 0.3825 0.2246 0.132 Uiso 1 1 calc R . .
H61I H 0.4585 0.4424 0.2350 0.132 Uiso 1 1 calc R . .
C62C C 0.4627(4) 0.0943(4) 0.0815(4) 0.0582(18) Uani 1 1 d . . .
H62A H 0.4389 0.0425 0.0776 0.087 Uiso 1 1 calc R . .
H62B H 0.5145 0.0996 0.0778 0.087 Uiso 1 1 calc R . .
H62C H 0.4387 0.1131 0.0431 0.087 Uiso 1 1 calc R . .
C62B C 0.3545(4) 0.1338(5) 0.1722(4) 0.071(2) Uani 1 1 d . . .
H62D H 0.3316 0.0815 0.1659 0.106 Uiso 1 1 calc R . .
H62E H 0.3318 0.1537 0.1339 0.106 Uiso 1 1 calc R . .
H62F H 0.3478 0.1593 0.2183 0.106 Uiso 1 1 calc R . .
C62A C 0.4990(5) 0.1097(4) 0.2426(4) 0.0635(19) Uani 1 1 d . . .
H62G H 0.4762 0.0574 0.2366 0.095 Uiso 1 1 calc R . .
H62H H 0.4926 0.1353 0.2886 0.095 Uiso 1 1 calc R . .
H62I H 0.5514 0.1167 0.2408 0.095 Uiso 1 1 calc R . .
C100 C 1.0157(12) -0.0545(9) 0.4546(7) 0.126(6) Uani 1 1 d . . .
H100 H 1.0255 -0.0932 0.4227 0.152 Uiso 1 1 calc R . .
C101 C 1.0602(10) 0.0135(13) 0.4652(9) 0.134(5) Uani 1 1 d . . .
C102 C 1.0424(11) 0.0684(8) 0.5117(10) 0.134(6) Uani 1 1 d . . .
H102 H 1.0720 0.1169 0.5198 0.161 Uiso 1 1 calc R . .
C104 C 1.119(2) 0.027(2) 0.424(2) 0.189(18) Uani 0.50 1 d P . .
H10J H 1.1461 0.0782 0.4376 0.283 Uiso 0.50 1 calc PR . .
H10K H 1.0985 0.0153 0.3733 0.283 Uiso 0.50 1 calc PR . .
H10L H 1.1524 -0.0044 0.4338 0.283 Uiso 0.50 1 calc PR . .
C110 C 0.553(2) 0.483(2) 0.5457(10) 0.210(17) Uani 1 1 d . . .
H110 H 0.5886 0.4695 0.5766 0.252 Uiso 1 1 calc R . .
C111 C 0.4780(14) 0.4388(10) 0.5252(12) 0.139(7) Uani 1 1 d . . .
C112 C 0.4309(10) 0.4585(14) 0.4802(10) 0.151(8) Uani 1 1 d . . .
H112 H 0.3828 0.4279 0.4662 0.181 Uiso 1 1 calc R . .
C114 C 0.504(7) 0.410(5) 0.569(2) 0.51(11) Uani 0.50 1 d P . .
H11J H 0.5573 0.4304 0.5797 0.769 Uiso 0.50 1 calc PR . .
H11K H 0.4939 0.3572 0.5499 0.769 Uiso 0.50 1 calc PR . .
H11L H 0.4830 0.4183 0.6120 0.769 Uiso 0.50 1 calc PR . .
C200 C 0.5366(13) 0.3230(14) 0.7474(8) 0.171(10) Uani 1 1 d . . .
C201 C 0.5262(8) 0.3447(9) 0.8130(8) 0.117(4) Uani 1 1 d . . .
H20J H 0.4865 0.3141 0.8276 0.141 Uiso 1 1 calc R . .
C202 C 0.5700(11) 0.4140(12) 0.8706(19) 0.225(17) Uani 1 1 d . . .
H20K H 0.5613 0.4259 0.9179 0.270 Uiso 1 1 calc R . .
C203 C 0.612(2) 0.4456(17) 0.8472(12) 0.25(2) Uani 1 1 d . . .
H20L H 0.6391 0.4898 0.8777 0.306 Uiso 1 1 calc R . .
C204 C 0.6325(11) 0.4338(10) 0.7806(14) 0.171(9) Uani 1 1 d . . .
H20M H 0.6726 0.4694 0.7727 0.205 Uiso 1 1 calc R . .
C205 C 0.6014(9) 0.3765(11) 0.7254(10) 0.134(6) Uani 1 1 d . . .
H205 H 0.6167 0.3700 0.6804 0.161 Uiso 1 1 calc R . .
C206 C 0.510(2) 0.281(2) 0.6989(15) 0.42(4) Uani 1 1 d . . .
H20P H 0.4693 0.2459 0.7101 0.627 Uiso 1 1 calc R . .
H20Q H 0.5460 0.2552 0.6823 0.627 Uiso 1 1 calc R . .
H20R H 0.4918 0.3047 0.6615 0.627 Uiso 1 1 calc R . .
C210 C 0.6671(15) -0.1826(11) 0.4810(12) 0.31(3) Uani 1 1 d GD . .
H210 H 0.6750 -0.2231 0.4502 0.375 Uiso 1 1 calc R . .
C211 C 0.6990(12) -0.1660(11) 0.5524(13) 0.42(4) Uani 1 1 d GD . .
H211 H 0.7287 -0.1952 0.5704 0.506 Uiso 1 1 calc R . .
C212 C 0.6874(10) -0.1066(11) 0.5975(8) 0.49(5) Uani 1 1 d GD . .
H212 H 0.7092 -0.0953 0.6463 0.587 Uiso 1 1 calc R . .
C213 C 0.6440(10) -0.0639(8) 0.5711(13) 0.40(4) Uani 1 1 d GD . .
C214 C 0.6121(9) -0.0804(14) 0.4997(14) 0.260(18) Uani 1 1 d GD . .
H214 H 0.5824 -0.0512 0.4817 0.312 Uiso 1 1 calc R . .
C215 C 0.6236(12) -0.1398(15) 0.4546(8) 0.39(4) Uani 1 1 d GD . .
H215 H 0.6018 -0.1511 0.4058 0.470 Uiso 1 1 calc R . .
C216 C 0.6595(18) -0.0245(10) 0.6281(16) 0.33(3) Uani 1 1 d G . .
H21J H 0.6860 -0.0469 0.6618 0.500 Uiso 1 1 calc R . .
H21K H 0.6146 -0.0169 0.6449 0.500 Uiso 1 1 calc R . .
H21L H 0.6904 0.0226 0.6246 0.500 Uiso 1 1 calc R . .
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'
Li Li -0.0003 0.0001 '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'
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
Si1 Sn1 Sn2 133.38(4) .
Si1 Sn1 Sn8 107.24(5) .
Sn2 Sn1 Sn8 92.97(3) .
Si1 Sn1 Sn6 127.55(4) .
Sn2 Sn1 Sn6 89.99(3) .
Sn8 Sn1 Sn6 95.81(3) .
Si2 Sn2 Sn1 135.75(4) .
Si2 Sn2 Sn7 108.40(5) .
Sn1 Sn2 Sn7 93.23(3) .
Si2 Sn2 Sn3 123.17(5) .
Sn1 Sn2 Sn3 90.06(3) .
Sn7 Sn2 Sn3 97.51(3) .
Si3 Sn3 Sn2 140.70(4) .
Si3 Sn3 Sn4 124.87(4) .
Sn2 Sn3 Sn4 80.43(3) .
Si3 Sn3 Sn8 105.60(5) .
Sn2 Sn3 Sn8 89.33(3) .
Sn4 Sn3 Sn8 110.16(3) .
Si3 Sn3 Sn9 104.88(4) .
Sn2 Sn3 Sn9 114.20(2) .
Sn4 Sn3 Sn9 60.28(3) .
Sn8 Sn3 Sn9 62.66(2) .
Si4 Sn4 Sn7 117.11(5) .
Si4 Sn4 Sn10 97.97(4) .
Sn7 Sn4 Sn10 63.89(2) .
Si4 Sn4 Sn3 147.04(4) .
Sn7 Sn4 Sn3 94.39(3) .
Sn10 Sn4 Sn3 104.92(3) .
Si4 Sn4 Sn9 113.80(4) .
Sn7 Sn4 Sn9 107.75(3) .
Sn10 Sn4 Sn9 61.41(2) .
Sn3 Sn4 Sn9 60.36(3) .
Si5 Sn5 Sn8 121.28(5) .
Si5 Sn5 Sn6 142.94(4) .
Sn8 Sn5 Sn6 94.08(3) .
Si5 Sn5 Sn9 100.29(5) .
Sn8 Sn5 Sn9 64.14(2) .
Sn6 Sn5 Sn9 105.47(3) .
Si5 Sn5 Sn10 111.37(4) .
Sn8 Sn5 Sn10 108.24(3) .
Sn6 Sn5 Sn10 61.38(3) .
Sn9 Sn5 Sn10 61.46(3) .
Si6 Sn6 Sn1 135.83(4) .
Si6 Sn6 Sn5 125.03(4) .
Sn1 Sn6 Sn5 82.41(3) .
Si6 Sn6 Sn7 107.49(5) .
Sn1 Sn6 Sn7 89.56(3) .
Sn5 Sn6 Sn7 110.74(3) .
Si6 Sn6 Sn10 108.46(5) .
Sn1 Sn6 Sn10 115.48(2) .
Sn5 Sn6 Sn10 60.70(3) .
Sn7 Sn6 Sn10 62.17(2) .
Sn2 Sn7 Sn4 82.30(3) .
Sn2 Sn7 Sn6 87.18(3) .
Sn4 Sn7 Sn6 106.45(3) .
Sn2 Sn7 Sn10 112.20(3) .
Sn4 Sn7 Sn10 59.01(3) .
Sn6 Sn7 Sn10 59.28(2) .
Sn1 Sn8 Sn5 82.90(3) .
Sn1 Sn8 Sn3 87.64(3) .
Sn5 Sn8 Sn3 106.75(3) .
Sn1 Sn8 Sn9 112.50(4) .
Sn5 Sn8 Sn9 59.04(2) .
Sn3 Sn8 Sn9 59.09(2) .
Sn5 Sn9 Sn4 108.38(3) .
Sn5 Sn9 Sn3 104.28(3) .
Sn4 Sn9 Sn3 59.37(2) .
Sn5 Sn9 Sn10 59.71(2) .
Sn4 Sn9 Sn10 58.57(3) .
Sn3 Sn9 Sn10 102.11(3) .
Sn5 Sn9 Sn8 56.82(2) .
Sn4 Sn9 Sn8 105.96(3) .
Sn3 Sn9 Sn8 58.26(3) .
Sn10 Sn9 Sn8 101.57(3) .
Sn4 Sn10 Sn5 108.85(3) .
Sn4 Sn10 Sn6 104.33(3) .
Sn5 Sn10 Sn6 57.92(2) .
Sn4 Sn10 Sn9 60.02(3) .
Sn5 Sn10 Sn9 58.83(3) .
Sn6 Sn10 Sn9 101.01(3) .
Sn4 Sn10 Sn7 57.10(2) .
Sn5 Sn10 Sn7 105.61(3) .
Sn6 Sn10 Sn7 58.55(3) .
Sn9 Sn10 Sn7 101.78(3) .
Si11 Si1 Si10 107.11(9) .
Si11 Si1 Si12 106.13(9) .
Si10 Si1 Si12 111.92(10) .
Si11 Si1 Sn1 104.28(7) .
Si10 Si1 Sn1 117.60(8) .
Si12 Si1 Sn1 108.91(8) .
Si22 Si2 Si21 108.11(9) .
Si22 Si2 Si20 110.20(9) .
Si21 Si2 Si20 111.51(9) .
Si22 Si2 Sn2 105.74(8) .
Si21 Si2 Sn2 108.02(7) .
Si20 Si2 Sn2 112.98(7) .
Si33 Si3 Si34 108.6(5) .
Si33 Si3 Si32 131.5(4) .
Si34 Si3 Si32 68.2(5) .
Si33 Si3 Si30 37.7(3) .
Si34 Si3 Si30 135.3(3) .
Si32 Si3 Si30 109.55(11) .
Si33 Si3 Si31 69.8(3) .
Si34 Si3 Si31 42.6(4) .
Si32 Si3 Si31 106.70(11) .
Si30 Si3 Si31 105.45(11) .
Si33 Si3 Si35 107.7(5) .
Si34 Si3 Si35 106.9(6) .
Si32 Si3 Si35 40.5(4) .
Si30 Si3 Si35 73.9(4) .
Si31 Si3 Si35 135.9(4) .
Si33 Si3 Sn3 114.4(4) .
Si34 Si3 Sn3 111.5(4) .
Si32 Si3 Sn3 111.08(8) .
Si30 Si3 Sn3 110.43(10) .
Si31 Si3 Sn3 113.39(9) .
Si35 Si3 Sn3 107.5(3) .
Si41 Si4 Si40 109.86(9) .
Si41 Si4 Si42 106.78(8) .
Si40 Si4 Si42 106.53(8) .
Si41 Si4 Sn4 115.44(7) .
Si40 Si4 Sn4 109.53(7) .
Si42 Si4 Sn4 108.29(7) .
Si50 Si5 Si51 108.95(9) .
Si50 Si5 Si52 107.98(9) .
Si51 Si5 Si52 110.72(10) .
Si50 Si5 Sn5 109.04(8) .
Si51 Si5 Sn5 113.90(7) .
Si52 Si5 Sn5 106.07(7) .
Si60 Si6 Si62 108.43(10) .
Si60 Si6 Si61 111.56(10) .
Si62 Si6 Si61 110.94(10) .
Si60 Si6 Sn6 113.35(9) .
Si62 Si6 Sn6 104.31(8) .
Si61 Si6 Sn6 108.03(8) .
C10B Si10 C10C 109.7(6) .
C10B Si10 C10A 105.9(4) .
C10C Si10 C10A 107.8(5) .
C10B Si10 Si1 111.1(3) .
C10C Si10 Si1 111.5(4) .
C10A Si10 Si1 110.8(3) .
C11B Si11 C11C 110.2(3) .
C11B Si11 C11A 108.2(4) .
C11C Si11 C11A 107.6(4) .
C11B Si11 Si1 109.5(2) .
C11C Si11 Si1 110.3(2) .
C11A Si11 Si1 111.0(2) .
C12C Si12 C12B 108.4(4) .
C12C Si12 C12A 107.1(3) .
C12B Si12 C12A 108.2(4) .
C12C Si12 Si1 112.3(2) .
C12B Si12 Si1 111.0(2) .
C12A Si12 Si1 109.8(3) .
C20B Si20 C20A 109.5(4) .
C20B Si20 C20C 108.3(3) .
C20A Si20 C20C 107.0(4) .
C20B Si20 Si2 108.29(19) .
C20A Si20 Si2 111.7(2) .
C20C Si20 Si2 112.1(3) .
C21C Si21 C21A 107.7(6) .
C21C Si21 C21B 109.9(7) .
C21A Si21 C21B 106.1(4) .
C21C Si21 Si2 110.7(4) .
C21A Si21 Si2 110.5(2) .
C21B Si21 Si2 111.8(3) .
C22A Si22 C22C 106.4(4) .
C22A Si22 C22B 107.4(4) .
C22C Si22 C22B 109.5(6) .
C22A Si22 Si2 113.2(3) .
C22C Si22 Si2 110.1(4) .
C22B Si22 Si2 110.1(3) .
C30A Si30 C30C 109.5(5) .
C30A Si30 C30B 105.0(6) .
C30C Si30 C30B 112.9(8) .
C30A Si30 Si3 112.2(3) .
C30C Si30 Si3 107.9(5) .
C30B Si30 Si3 109.5(4) .
C31A Si31 C31B 109.7(5) .
C31A Si31 C31C 103.9(5) .
C31B Si31 C31C 110.1(6) .
C31A Si31 Si3 113.9(3) .
C31B Si31 Si3 110.6(4) .
C31C Si31 Si3 108.4(4) .
C32B Si32 C32C 105.0(5) .
C32B Si32 C32A 109.3(5) .
C32C Si32 C32A 110.6(6) .
C32B Si32 Si3 110.5(3) .
C32C Si32 Si3 111.5(3) .
C32A Si32 Si3 109.8(4) .
C40E Si40 C40F 108.6(16) .
C40E Si40 C40A 125.4(9) .
C40F Si40 C40A 75.0(16) .
C40E Si40 C40B 26.7(10) .
C40F Si40 C40B 127.9(12) .
C40A Si40 C40B 108.3(7) .
C40E Si40 C40C 79.3(12) .
C40F Si40 C40C 37.2(15) .
C40A Si40 C40C 110.5(8) .
C40B Si40 C40C 105.0(9) .
C40E Si40 C40D 101.8(14) .
C40F Si40 C40D 109.0(18) .
C40A Si40 C40D 36.3(11) .
C40B Si40 C40D 77.7(12) .
C40C Si40 C40D 139.0(10) .
C40E Si40 Si4 114.5(8) .
C40F Si40 Si4 114.0(8) .
C40A Si40 Si4 112.4(5) .
C40B Si40 Si4 111.9(7) .
C40C Si40 Si4 108.5(4) .
C40D Si40 Si4 108.0(7) .
C41E Si41 C41F 107.1(11) .
C41E Si41 C41A 107.0(9) .
C41F Si41 C41A 107.7(8) .
C41E Si41 C41D 88.7(9) .
C41F Si41 C41D 127.1(8) .
C41A Si41 C41D 22.5(6) .
C41E Si41 C41B 24.1(7) .
C41F Si41 C41B 85.4(9) .
C41A Si41 C41B 125.0(8) .
C41D Si41 C41B 110.4(8) .
C41E Si41 C41C 127.3(8) .
C41F Si41 C41C 24.4(7) .
C41A Si41 C41C 87.2(7) .
C41D Si41 C41C 109.0(7) .
C41B Si41 C41C 108.3(6) .
C41E Si41 Si4 112.9(6) .
C41F Si41 Si4 112.0(6) .
C41A Si41 Si4 109.9(5) .
C41D Si41 Si4 106.7(5) .
C41B Si41 Si4 113.7(4) .
C41C Si41 Si4 108.6(4) .
C42D Si42 C42B 81.4(11) .
C42D Si42 C42F 109.4(11) .
C42B Si42 C42F 123.5(7) .
C42D Si42 C42C 124.0(8) .
C42B Si42 C42C 106.6(6) .
C42F Si42 C42C 21.8(6) .
C42D Si42 C42E 108.9(13) .
C42B Si42 C42E 29.0(8) .
C42F Si42 C42E 104.1(9) .
C42C Si42 C42E 83.4(9) .
C42D Si42 C42A 27.2(10) .
C42B Si42 C42A 107.3(6) .
C42F Si42 C42A 87.7(8) .
C42C Si42 C42A 106.9(6) .
C42E Si42 C42A 132.1(9) .
C42D Si42 Si4 114.7(6) .
C42B Si42 Si4 115.2(4) .
C42F Si42 Si4 109.5(6) .
C42C Si42 Si4 111.0(6) .
C42E Si42 Si4 109.7(6) .
C42A Si42 Si4 109.5(5) .
C50B Si50 C50C 116.1(17) .
C50B Si50 C50A 106.6(18) .
C50C Si50 C50A 93.3(18) .
C50B Si50 C50D 107(2) .
C50C Si50 C50D 101.9(18) .
C50A Si50 C50D 10(3) .
C50B Si50 C50E 5(3) .
C50C Si50 C50E 111.7(14) .
C50A Si50 C50E 109.5(17) .
C50D Si50 C50E 110.3(19) .
C50B Si50 C50F 103.6(17) .
C50C Si50 C50F 18.7(10) .
C50A Si50 C50F 111.0(18) .
C50D Si50 C50F 120.0(18) .
C50E Si50 C50F 98.8(14) .
C50B Si50 Si5 109.5(11) .
C50C Si50 Si5 115.1(11) .
C50A Si50 Si5 115.1(14) .
C50D Si50 Si5 106.3(14) .
C50E Si50 Si5 110.9(11) .
C50F Si50 Si5 110.3(8) .
C51B Si51 C51A 122.4(11) .
C51B Si51 C51F 110.3(10) .
C51A Si51 C51F 82.1(11) .
C51B Si51 C51E 26.0(7) .
C51A Si51 C51E 106.7(11) .
C51F Si51 C51E 132.5(10) .
C51B Si51 C51C 83.4(8) .
C51A Si51 C51C 107.5(10) .
C51F Si51 C51C 29.8(8) .
C51E Si51 C51C 108.5(9) .
C51B Si51 C51D 107.8(12) .
C51A Si51 C51D 25.0(12) .
C51F Si51 C51D 106.6(12) .
C51E Si51 C51D 86.3(12) .
C51C Si51 C51D 129.2(12) .
C51B Si51 Si5 114.3(5) .
C51A Si51 Si5 112.6(11) .
C51F Si51 Si5 110.1(6) .
C51E Si51 Si5 108.9(5) .
C51C Si51 Si5 112.4(5) .
C51D Si51 Si5 107.4(11) .
C52F Si52 C52D 108.9(17) .
C52F Si52 C52E 92.8(13) .
C52D Si52 C52E 126.4(11) .
C52F Si52 C52B 111.3(12) .
C52D Si52 C52B 108.8(9) .
C52E Si52 C52B 21.0(6) .
C52F Si52 C52A 121.4(13) .
C52D Si52 C52A 18.0(10) .
C52E Si52 C52A 110.2(9) .
C52B Si52 C52A 91.4(8) .
C52F Si52 C52C 17.7(17) .
C52D Si52 C52C 91.4(13) .
C52E Si52 C52C 106.2(12) .
C52B Si52 C52C 121.8(12) .
C52A Si52 C52C 105.0(10) .
C52F Si52 Si5 108.4(8) .
C52D Si52 Si5 107.9(11) .
C52E Si52 Si5 110.5(8) .
C52B Si52 Si5 111.5(6) .
C52A Si52 Si5 111.8(7) .
C52C Si52 Si5 112.8(10) .
C60A Si60 C60B 107.1(5) .
C60A Si60 C60C 107.1(6) .
C60B Si60 C60C 108.2(5) .
C60A Si60 Si6 113.3(3) .
C60B Si60 Si6 111.6(3) .
C60C Si60 Si6 109.3(4) .
C61A Si61 C61B 108.7(4) .
C61A Si61 C61C 106.0(5) .
C61B Si61 C61C 109.2(4) .
C61A Si61 Si6 112.7(3) .
C61B Si61 Si6 109.1(2) .
C61C Si61 Si6 111.1(3) .
C62A Si62 C62C 109.3(3) .
C62A Si62 C62B 109.9(4) .
C62C Si62 C62B 106.7(3) .
C62A Si62 Si6 108.9(2) .
C62C Si62 Si6 112.4(3) .
C62B Si62 Si6 109.6(3) .
C102 C100 C101 121.2(17) 2_756
C100 C101 C102 116.8(17) .
C100 C101 C104 119(3) .
C102 C101 C104 124(3) .
C100 C102 C101 122.0(16) 2_756
C112 C110 C111 117(3) 2_666
C114 C111 C112 163(7) .
C114 C111 C110 77(7) .
C112 C111 C110 120(2) .
C110 C112 C111 124(2) 2_666
C206 C200 C201 140(4) .
C206 C200 C205 106(3) .
C201 C200 C205 113(2) .
C200 C201 C202 129.4(19) .
C203 C202 C201 109(4) .
C202 C203 C204 132(4) .
C205 C204 C203 127(2) .
C204 C205 C200 110.0(16) .
C211 C210 C215 120.0 .
C210 C211 C212 120.0 .
C211 C212 C213 120.0 .
C211 C212 C216 161.0 .
C213 C212 C216 41.4 .
C216 C213 C214 151.5 .
C216 C213 C212 88.1 .
C214 C213 C212 120.0 .
C215 C214 C213 120.0 .
C214 C215 C210 120.0 .
C213 C216 C212 50.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Si1 2.6359(16) .
Sn1 Sn2 2.8554(10) .
Sn1 Sn8 2.8810(11) .
Sn1 Sn6 2.8956(10) .
Sn2 Si2 2.6326(14) .
Sn2 Sn7 2.8774(10) .
Sn2 Sn3 2.9089(11) .
Sn3 Si3 2.6568(17) .
Sn3 Sn4 3.0041(11) .
Sn3 Sn8 3.0078(10) .
Sn3 Sn9 3.0344(8) .
Sn4 Si4 2.6634(15) .
Sn4 Sn7 2.9254(10) .
Sn4 Sn10 2.9869(9) .
Sn4 Sn9 3.0320(13) .
Sn5 Si5 2.6391(15) .
Sn5 Sn8 2.9218(9) .
Sn5 Sn6 2.9355(12) .
Sn5 Sn9 2.9938(10) .
Sn5 Sn10 3.0212(12) .
Sn6 Si6 2.6248(16) .
Sn6 Sn7 3.0180(10) .
Sn6 Sn10 3.0412(10) .
Sn7 Sn10 3.1286(9) .
Sn8 Sn9 3.1416(8) .
Sn9 Sn10 3.0736(11) .
Si1 Si11 2.350(2) .
Si1 Si10 2.353(3) .
Si1 Si12 2.355(2) .
Si2 Si22 2.348(3) .
Si2 Si21 2.355(2) .
Si2 Si20 2.361(2) .
Si3 Si33 2.250(12) .
Si3 Si34 2.329(12) .
Si3 Si32 2.333(3) .
Si3 Si30 2.342(2) .
Si3 Si31 2.385(3) .
Si3 Si35 2.453(13) .
Si4 Si41 2.350(2) .
Si4 Si40 2.358(2) .
Si4 Si42 2.367(2) .
Si5 Si50 2.349(2) .
Si5 Si51 2.354(2) .
Si5 Si52 2.359(3) .
Si6 Si60 2.354(2) .
Si6 Si62 2.357(3) .
Si6 Si61 2.369(2) .
Si10 C10B 1.858(9) .
Si10 C10C 1.860(9) .
Si10 C10A 1.882(7) .
Si11 C11B 1.863(7) .
Si11 C11C 1.866(8) .
Si11 C11A 1.878(7) .
Si12 C12C 1.865(6) .
Si12 C12B 1.868(8) .
Si12 C12A 1.878(7) .
Si20 C20B 1.868(6) .
Si20 C20A 1.873(7) .
Si20 C20C 1.879(8) .
Si21 C21C 1.855(8) .
Si21 C21A 1.859(7) .
Si21 C21B 1.868(11) .
Si22 C22A 1.867(7) .
Si22 C22C 1.879(8) .
Si22 C22B 1.879(9) .
Si30 C30A 1.828(9) .
Si30 C30C 1.890(14) .
Si30 C30B 1.906(13) .
Si31 C31A 1.826(8) .
Si31 C31B 1.885(10) .
Si31 C31C 1.903(12) .
Si32 C32B 1.872(9) .
Si32 C32C 1.880(10) .
Si32 C32A 1.891(10) .
Si40 C40E 1.82(2) .
Si40 C40F 1.83(3) .
Si40 C40A 1.834(13) .
Si40 C40B 1.883(17) .
Si40 C40C 1.913(17) .
Si40 C40D 1.91(3) .
Si41 C41E 1.84(2) .
Si41 C41F 1.854(18) .
Si41 C41A 1.865(15) .
Si41 C41D 1.872(16) .
Si41 C41B 1.878(15) .
Si41 C41C 1.916(14) .
Si42 C42D 1.80(2) .
Si42 C42B 1.851(14) .
Si42 C42F 1.860(17) .
Si42 C42C 1.884(15) .
Si42 C42E 1.907(17) .
Si42 C42A 1.955(13) .
Si50 C50B 1.80(3) .
Si50 C50C 1.83(4) .
Si50 C50A 1.84(5) .
Si50 C50D 1.91(4) .
Si50 C50E 1.93(3) .
Si50 C50F 1.93(3) .
Si51 C51B 1.799(19) .
Si51 C51A 1.83(3) .
Si51 C51F 1.850(18) .
Si51 C51E 1.90(2) .
Si51 C51C 1.909(17) .
Si51 C51D 1.95(3) .
Si52 C52F 1.78(3) .
Si52 C52D 1.80(3) .
Si52 C52E 1.83(3) .
Si52 C52B 1.85(2) .
Si52 C52A 1.92(2) .
Si52 C52C 1.96(2) .
Si60 C60A 1.832(10) .
Si60 C60B 1.863(9) .
Si60 C60C 1.880(10) .
Si61 C61A 1.861(9) .
Si61 C61B 1.861(7) .
Si61 C61C 1.882(8) .
Si62 C62A 1.870(8) .
Si62 C62C 1.871(7) .
Si62 C62B 1.875(8) .
C100 C102 1.35(2) 2_756
C100 C101 1.35(2) .
C101 C102 1.40(2) .
C101 C104 1.45(4) .
C102 C100 1.35(2) 2_756
C110 C112 1.29(3) 2_666
C110 C111 1.46(4) .
C111 C114 1.19(5) .
C111 C112 1.32(3) .
C112 C110 1.29(3) 2_666
C200 C206 1.11(3) .
C200 C201 1.322(18) .
C200 C205 1.57(3) .
C201 C202 1.58(4) .
C202 C203 1.08(4) .
C203 C204 1.39(3) .
C204 C205 1.37(2) .
C210 C211 1.3900 .
C210 C215 1.3900 .
C211 C212 1.3900 .
C212 C213 1.3900 .
C212 C216 1.8005 .
C213 C216 1.1907 .
C213 C214 1.3900 .
C214 C215 1.3900 .
