#------------------------------------------------------------------------------
#$Date: 2021-09-27 01:51:54 +0300 (Mon, 27 Sep 2021) $
#$Revision: 269314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/84/7708429.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_7708429
loop_
_publ_author_name
'Schnepf, Andreas'
'Schrenk, Claudio'
'Kimmich, Roman'
_publ_section_title
;
 Higher stability within metalloid tin clusters via Cation-Anion
 interaction.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02591K
_journal_year                    2021
_chemical_formula_moiety         'C48 H132 K2 Si16 Sn10'
_chemical_formula_sum            'C48 H132 K2 Si16 Sn10'
_chemical_formula_weight         2424.07
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-27 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.477(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.991(4)
_cell_length_b                   18.5716(18)
_cell_length_c                   34.997(4)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.981
_cell_measurement_theta_min      2.192
_cell_volume                     20939(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            144454
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.750
_diffrn_reflns_theta_max         24.750
_diffrn_reflns_theta_min         1.546
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1208 before and 0.0712 after correction. The Ratio of minimum to maximum transmission is 0.7063. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       irregular
_exptl_crystal_F_000             9456
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.744
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         17913
_refine_ls_number_restraints     378
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0630
_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)+(0.0509P)²+799.7802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12190
_reflns_number_total             17913
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02591k2.cif
_cod_data_source_block           6_sq
_cod_database_code               7708429
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C125-C126
 1.54 with sigma of 0.02
 C127-C128 = C130-C129
 1.54 with sigma of 0.02
 C333-C334 = C335-C334
 1.54 with sigma of 0.02
 C734-C735 = C737-C736
 1.54 with sigma of 0.02
 C732-C731 = C733-C731
 1.54 with sigma of 0.02
 C740-C738 = C739-C738
 1.54 with sigma of 0.02
 C332-C331
 1.54 with sigma of 0.02
 Si31-C316 \\sim Si31-C312 \\sim Si31-C311 \\sim Si31-C315 \\sim Si31-C314
\\sim Si31-C313
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C123 \\sim C125: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C734 \\sim C735: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C322 \\sim C325: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C127 \\sim C129: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C128 \\sim C130: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C124 \\sim C126: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C312 \\sim C316: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C313 \\sim C314: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C321 \\sim C324: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C333 \\sim C335: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C532 \\sim C533: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C732 \\sim C733: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C311 \\sim C315: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C534 \\sim C535: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C336 \\sim C337: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C333 \\sim C334: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C128) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C331) \\sim Ueq, Uanis(C332) \\sim Ueq, Uanis(C337) \\sim Ueq,
Uanis(C336) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C321) \\sim Ueq, Uanis(C324) \\sim Ueq, Uanis(C322) \\sim Ueq,
Uanis(C325) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C314) \\sim Ueq, Uanis(C313) \\sim Ueq, Uanis(C315) \\sim Ueq,
Uanis(C311) \\sim Ueq, Uanis(C312) \\sim Ueq, Uanis(C316) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C735) \\sim Ueq, Uanis(C734) \\sim Ueq, Uanis(C736) \\sim Ueq,
Uanis(C737) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C123) \\sim Ueq, Uanis(C125) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C334) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C324) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C333) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C535) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C122) \\sim Ueq, Uanis(C121) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 Si73, C731, C732, C733, C734, C735, C736, C737, C738, C739, C740
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Si31, C311, C312, C313, C314, C315, C316
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C121, C122
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C125)=Sof(H12K)=Sof(H12L)=Sof(H12M)=Sof(C126)=Sof(H12N)=Sof(H12O)=
 Sof(C129)=Sof(H12U)=Sof(H12V)=Sof(H12W)=Sof(C130)=Sof(H13A)=Sof(H13B)=1-FVAR(1)
 Sof(C123)=Sof(H12F)=Sof(H12G)=Sof(H12H)=Sof(C124)=Sof(H12I)=Sof(H12J)=
 Sof(C127)=Sof(H12P)=Sof(H12Q)=Sof(H12R)=Sof(C128)=Sof(H12S)=Sof(H12T)=FVAR(1)
 Sof(C311)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C312)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C313)=Sof(H31G)=Sof(H31H)=Sof(H31I)=Sof(C321)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(C322)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(H33I)=
 Sof(H33J)=Sof(C335)=Sof(H33M)=Sof(H33N)=Sof(H33O)=Sof(H53C)=Sof(H53D)=
 Sof(C533)=Sof(H53H)=Sof(H53I)=Sof(H53J)=Sof(H73D)=Sof(H73E)=Sof(H73F)=
 Sof(C732)=Sof(H73G)=Sof(H73H)=Sof(C734)=Sof(H73K)=Sof(H73L)=Sof(H73M)=
 Sof(C735)=Sof(H73N)=Sof(H73O)=Sof(H73X)=Sof(H73Y)=Sof(H)=Sof(C739)=Sof(H73Z)=
 Sof(HA)=1-FVAR(2)
 Sof(C314)=Sof(H31J)=Sof(H31K)=Sof(H31L)=Sof(C315)=Sof(H31M)=Sof(H31N)=
 Sof(H31O)=Sof(C316)=Sof(H31P)=Sof(H31Q)=Sof(H31R)=Sof(C324)=Sof(H32J)=
 Sof(H32K)=Sof(H32L)=Sof(C325)=Sof(H32M)=Sof(H32N)=Sof(H32O)=Sof(C333)=
 Sof(H33F)=Sof(H33G)=Sof(H33H)=Sof(H33K)=Sof(H33L)=Sof(H53A)=Sof(H53B)=
 Sof(C532)=Sof(H53E)=Sof(H53F)=Sof(H53G)=Sof(H73A)=Sof(H73B)=Sof(H73C)=
 Sof(C733)=Sof(H73I)=Sof(H73J)=Sof(C736)=Sof(H73P)=Sof(H73Q)=Sof(H73R)=
 Sof(C737)=Sof(H73S)=Sof(H73T)=Sof(H73U)=Sof(H73V)=Sof(H73W)=Sof(C740)=
 Sof(H74A)=Sof(H74B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C122(H12D,H12E), C124(H12I,H12J), C126(H12N,H12O), C128(H12S,H12T), C130(H13A,
 H13B), C332(H33D,H33E), C334(H33K,H33L), C334(H33I,H33J), C337(H33S,H33T),
 C531(H53C,H53D), C531(H53A,H53B), C534(H53K,H53L), C536(H53P,H53Q), C732(H73G,
 H73H), C733(H73I,H73J), C735(H73N,H73O), C737(H73S,H73T), C739(H73Z,HA),
 C740(H74A,H74B)
6.b Me refined with riding coordinates:
 C111(H11A,H11B,H11C), C113(H11G,H11H,H11I), C121(H12A,H12B,H12C), C123(H12F,
 H12G,H12H), C125(H12K,H12L,H12M), C127(H12P,H12Q,H12R), C129(H12U,H12V,H12W),
 C131(H13C,H13D,H13E), C132(H13F,H13G,H13H), C133(H13I,H13J,H13K), C311(H31A,
 H31B,H31C), C312(H31D,H31E,H31F), C313(H31G,H31H,H31I), C314(H31J,H31K,H31L),
 C315(H31M,H31N,H31O), C316(H31P,H31Q,H31R), C321(H32A,H32B,H32C), C322(H32D,
 H32E,H32F), C323(H32G,H32H,H32I), C324(H32J,H32K,H32L), C325(H32M,H32N,H32O),
 C331(H33A,H33B,H33C), C333(H33F,H33G,H33H), C335(H33M,H33N,H33O), C336(H33P,
 H33Q,H33R), C511(H51A,H51B,H51C), C512(H51D,H51E,H51F), C513(H51G,H51H,H51I),
 C521(H52A,H52B,H52C), C522(H52D,H52E,H52F), C523(H52G,H52H,H52I), C532(H53E,
 H53F,H53G), C533(H53H,H53I,H53J), C535(H53M,H53N,H53O), C537(H53R,H53S,H53T),
 C711(H71A,H71B,H71C), C712(H71D,H71E,H71F), C713(H71G,H71H,H71I), C721(H72A,
 H72B,H72C), C722(H72D,H72E,H72F), C723(H72G,H72H,H72I), C731(H73D,H73E,H73F),
 C731(H73A,H73B,H73C), C734(H73K,H73L,H73M), C736(H73P,H73Q,H73R), C738(H73U,
 H73V,H73W), C738(H73X,H73Y,H)
6.c Idealised Me refined as rotating group:
 C112(H11D,H11E,H11F)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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
Sn1 Sn 0.34210(3) 0.17301(5) 0.27857(3) 0.0360(2) Uani 1 1 d . . . . .
Sn2 Sn 0.27991(3) 0.07775(5) 0.21329(3) 0.0391(2) Uani 1 1 d . . . . .
Sn3 Sn 0.33646(3) 0.11513(5) 0.17870(3) 0.0374(2) Uani 1 1 d . . . . .
Sn4 Sn 0.39785(3) 0.20911(5) 0.24049(3) 0.0375(2) Uani 1 1 d . . . . .
Sn5 Sn 0.22995(3) 0.17279(5) 0.14082(3) 0.0366(2) Uani 1 1 d . . . . .
Sn6 Sn 0.28923(3) 0.20369(5) 0.10659(3) 0.0373(2) Uani 1 1 d . . . . .
Sn7 Sn 0.34811(3) 0.30467(5) 0.16794(3) 0.0374(2) Uani 1 1 d . . . . .
Sn8 Sn 0.33472(3) 0.32387(5) 0.24535(3) 0.0369(2) Uani 1 1 d . . . . .
Sn9 Sn 0.26203(3) 0.32313(5) 0.15669(3) 0.0372(2) Uani 1 1 d . . . . .
Sn10 Sn 0.25737(3) 0.23624(5) 0.22804(3) 0.0373(2) Uani 1 1 d . . . . .
K1 K 0.25031(12) -0.05660(19) 0.26443(10) 0.0608(10) Uani 1 1 d . . . . .
K2 K 0.5000 0.2349(3) 0.2500 0.0496(11) Uani 1 2 d S T P . .
K3 K 0.2500 0.2500 0.0000 0.0513(12) Uani 1 2 d S T P . .
Si1 Si 0.35782(12) 0.2018(2) 0.35841(11) 0.0372(8) Uani 1 1 d . . . . .
Si3 Si 0.36775(12) 0.0056(2) 0.15611(12) 0.0421(9) Uani 1 1 d . . . . .
Si5 Si 0.14970(12) 0.2042(2) 0.10293(11) 0.0376(8) Uani 1 1 d . . . . .
Si7 Si 0.36380(12) 0.4359(2) 0.14909(11) 0.0411(9) Uani 1 1 d . . . . .
Si11 Si 0.30735(13) 0.2697(2) 0.36806(12) 0.0424(9) Uani 1 1 d . . . . .
Si12 Si 0.42258(13) 0.2593(2) 0.39156(13) 0.0508(10) Uani 1 1 d . . . . .
Si13 Si 0.35882(12) 0.0871(2) 0.38706(11) 0.0390(8) Uani 1 1 d . . . . .
Si31 Si 0.31559(16) -0.0499(3) 0.09573(14) 0.0654(13) Uani 1 1 d D U . . .
Si32 Si 0.41889(15) 0.0550(2) 0.14015(15) 0.0585(12) Uani 1 1 d . . . . .
Si33 Si 0.39709(16) -0.0726(3) 0.21465(14) 0.0638(13) Uani 1 1 d . . . . .
Si51 Si 0.12197(13) 0.2663(2) 0.14306(12) 0.0440(9) Uani 1 1 d . . . . .
Si52 Si 0.13593(12) 0.2769(2) 0.04294(11) 0.0387(8) Uani 1 1 d . . . . .
Si53 Si 0.11921(13) 0.0908(2) 0.07910(12) 0.0464(9) Uani 1 1 d . . . . .
Si71 Si 0.30818(13) 0.4776(2) 0.08581(13) 0.0500(10) Uani 1 1 d . . . . .
Si72 Si 0.41750(13) 0.4050(2) 0.13120(13) 0.0476(10) Uani 1 1 d . . . . .
Si73 Si 0.38739(15) 0.5253(2) 0.20249(14) 0.0558(11) Uani 1 1 d . U . . .
C111 C 0.2587(5) 0.2175(9) 0.3521(6) 0.069(5) Uani 1 1 d . . . . .
H11A H 0.2484 0.2018 0.3224 0.103 Uiso 1 1 calc R . . . .
H11B H 0.2643 0.1752 0.3706 0.103 Uiso 1 1 calc R . . . .
H11C H 0.2378 0.2478 0.3549 0.103 Uiso 1 1 calc R . . . .
C112 C 0.2937(5) 0.3533(7) 0.3350(5) 0.051(4) Uani 1 1 d . . . . .
H11D H 0.2821 0.3403 0.3047 0.077 Uiso 1 1 calc GR . . . .
H11E H 0.3187 0.3826 0.3428 0.077 Uiso 1 1 calc GR . . . .
H11F H 0.2731 0.3808 0.3401 0.077 Uiso 1 1 calc GR . . . .
C113 C 0.3267(6) 0.2992(10) 0.4247(5) 0.081(6) Uani 1 1 d . . . . .
H11G H 0.3524 0.3268 0.4332 0.121 Uiso 1 1 calc R . . . .
H11H H 0.3058 0.3294 0.4274 0.121 Uiso 1 1 calc R . . . .
H11I H 0.3322 0.2568 0.4431 0.121 Uiso 1 1 calc R . . . .
C121 C 0.4578(7) 0.3955(11) 0.3847(8) 0.106(7) Uani 1 1 d . U . . .
H12A H 0.4507 0.4448 0.3738 0.159 Uiso 1 1 calc R . . . .
H12B H 0.4751 0.3969 0.4156 0.159 Uiso 1 1 calc R . . . .
H12C H 0.4732 0.3721 0.3710 0.159 Uiso 1 1 calc R . . . .
C122 C 0.4183(7) 0.3534(11) 0.3747(8) 0.114(8) Uani 1 1 d . U . . .
H12D H 0.4010 0.3547 0.3434 0.137 Uiso 1 1 calc R . . . .
H12E H 0.4028 0.3795 0.3878 0.137 Uiso 1 1 calc R . . . .
C123 C 0.4698(13) 0.1491(17) 0.3721(12) 0.094(11) Uani 0.662(16) 1 d . U . A 1
H12F H 0.4898 0.1413 0.3605 0.140 Uiso 0.662(16) 1 calc R . . A 1
H12G H 0.4816 0.1317 0.4016 0.140 Uiso 0.662(16) 1 calc R . . A 1
H12H H 0.4442 0.1227 0.3548 0.140 Uiso 0.662(16) 1 calc R . . A 1
C124 C 0.4607(9) 0.2252(18) 0.3711(9) 0.078(8) Uani 0.662(16) 1 d . U . A 1
H12I H 0.4502 0.2413 0.3411 0.093 Uiso 0.662(16) 1 calc R . . A 1
H12J H 0.4874 0.2503 0.3877 0.093 Uiso 0.662(16) 1 calc R . . A 1
C125 C 0.471(3) 0.184(4) 0.370(2) 0.104(15) Uani 0.338(16) 1 d D U . A 2
H12K H 0.4938 0.1506 0.3765 0.156 Uiso 0.338(16) 1 calc R . . A 2
H12L H 0.4451 0.1629 0.3481 0.156 Uiso 0.338(16) 1 calc R . . A 2
H12M H 0.4764 0.2295 0.3594 0.156 Uiso 0.338(16) 1 calc R . . A 2
C126 C 0.4655(17) 0.198(3) 0.4107(16) 0.083(10) Uani 0.338(16) 1 d D U . A 2
H12N H 0.4908 0.2206 0.4332 0.099 Uiso 0.338(16) 1 calc R . . A 2
H12O H 0.4591 0.1535 0.4218 0.099 Uiso 0.338(16) 1 calc R . . A 2
C127 C 0.4733(11) 0.2987(18) 0.4804(9) 0.115(12) Uani 0.662(16) 1 d D U . A 1
H12P H 0.4822 0.2814 0.5096 0.172 Uiso 0.662(16) 1 calc R . . A 1
H12Q H 0.4976 0.3061 0.4752 0.172 Uiso 0.662(16) 1 calc R . . A 1
H12R H 0.4583 0.3444 0.4765 0.172 Uiso 0.662(16) 1 calc R . . A 1
C128 C 0.4447(8) 0.2433(13) 0.4489(7) 0.063(6) Uani 0.662(16) 1 d D U . A 1
H12S H 0.4213 0.2354 0.4560 0.075 Uiso 0.662(16) 1 calc R . . A 1
H12T H 0.4603 0.1974 0.4547 0.075 Uiso 0.662(16) 1 calc R . . A 1
C129 C 0.438(2) 0.250(3) 0.4795(13) 0.094(14) Uani 0.338(16) 1 d D U . A 2
H12U H 0.4405 0.2728 0.5057 0.141 Uiso 0.338(16) 1 calc R . . A 2
H12V H 0.4163 0.2132 0.4702 0.141 Uiso 0.338(16) 1 calc R . . A 2
H12W H 0.4647 0.2273 0.4849 0.141 Uiso 0.338(16) 1 calc R . . A 2
C130 C 0.4272(18) 0.307(2) 0.4446(14) 0.069(8) Uani 0.338(16) 1 d D U . A 2
H13A H 0.4490 0.3442 0.4539 0.083 Uiso 0.338(16) 1 calc R . . A 2
H13B H 0.4006 0.3300 0.4391 0.083 Uiso 0.338(16) 1 calc R . . A 2
C131 C 0.3573(5) 0.0905(8) 0.4402(4) 0.059(4) Uani 1 1 d . . . . .
H13C H 0.3333 0.1191 0.4375 0.088 Uiso 1 1 calc R . . . .
H13D H 0.3549 0.0416 0.4493 0.088 Uiso 1 1 calc R . . . .
H13E H 0.3828 0.1128 0.4615 0.088 Uiso 1 1 calc R . . . .
C132 C 0.3115(5) 0.0380(7) 0.3495(4) 0.048(4) Uani 1 1 d . . . . .
H13F H 0.2867 0.0652 0.3457 0.072 Uiso 1 1 calc R . . . .
H13G H 0.3120 0.0325 0.3219 0.072 Uiso 1 1 calc R . . . .
H13H H 0.3108 -0.0097 0.3612 0.072 Uiso 1 1 calc R . . . .
C133 C 0.4045(5) 0.0328(8) 0.3929(5) 0.055(4) Uani 1 1 d . . . . .
H13I H 0.4301 0.0572 0.4126 0.082 Uiso 1 1 calc R . . . .
H13J H 0.4032 -0.0149 0.4043 0.082 Uiso 1 1 calc R . . . .
H13K H 0.4044 0.0274 0.3650 0.082 Uiso 1 1 calc R . . . .
C311 C 0.3145(16) -0.021(2) 0.0435(9) 0.074(8) Uani 0.471(11) 1 d D U . B 2
H31A H 0.3132 0.0318 0.0415 0.111 Uiso 0.471(11) 1 calc R . . B 2
H31B H 0.3396 -0.0380 0.0421 0.111 Uiso 0.471(11) 1 calc R . . B 2
H31C H 0.2900 -0.0415 0.0197 0.111 Uiso 0.471(11) 1 calc R . . B 2
C312 C 0.2611(8) -0.028(3) 0.0889(15) 0.085(8) Uani 0.471(11) 1 d D U . B 2
H31D H 0.2589 -0.0416 0.1149 0.127 Uiso 0.471(11) 1 calc R . . B 2
H31E H 0.2559 0.0236 0.0837 0.127 Uiso 0.471(11) 1 calc R . . B 2
H31F H 0.2406 -0.0551 0.0646 0.127 Uiso 0.471(11) 1 calc R . . B 2
C313 C 0.3180(15) -0.1521(10) 0.0987(15) 0.088(8) Uani 0.471(11) 1 d D U . B 2
H31G H 0.3186 -0.1679 0.1257 0.133 Uiso 0.471(11) 1 calc R . . B 2
H31H H 0.2935 -0.1723 0.0748 0.133 Uiso 0.471(11) 1 calc R . . B 2
H31I H 0.3431 -0.1688 0.0972 0.133 Uiso 0.471(11) 1 calc R . . B 2
C314 C 0.3343(13) -0.1379(15) 0.0830(12) 0.085(8) Uani 0.529(11) 1 d D U . B 1
H31J H 0.3598 -0.1294 0.0802 0.127 Uiso 0.529(11) 1 calc R . . B 1
H31K H 0.3398 -0.1724 0.1061 0.127 Uiso 0.529(11) 1 calc R . . B 1
H31L H 0.3129 -0.1573 0.0562 0.127 Uiso 0.529(11) 1 calc R . . B 1
C315 C 0.3068(14) 0.0076(18) 0.0477(9) 0.070(7) Uani 0.529(11) 1 d D U . B 1
H31M H 0.3329 0.0123 0.0455 0.106 Uiso 0.529(11) 1 calc R . . B 1
H31N H 0.2859 -0.0151 0.0218 0.106 Uiso 0.529(11) 1 calc R . . B 1
H31O H 0.2971 0.0555 0.0511 0.106 Uiso 0.529(11) 1 calc R . . B 1
C316 C 0.2664(8) -0.061(2) 0.1018(13) 0.085(8) Uani 0.529(11) 1 d D U . B 1
H31P H 0.2720 -0.0909 0.1268 0.128 Uiso 0.529(11) 1 calc R . . B 1
H31Q H 0.2564 -0.0136 0.1055 0.128 Uiso 0.529(11) 1 calc R . . B 1
H31R H 0.2452 -0.0841 0.0762 0.128 Uiso 0.529(11) 1 calc R . . B 1
C321 C 0.4667(14) 0.073(3) 0.1988(13) 0.073(10) Uani 0.471(11) 1 d . U . B 2
H32A H 0.4750 0.0273 0.2145 0.110 Uiso 0.471(11) 1 calc R . . B 2
H32B H 0.4903 0.0932 0.1956 0.110 Uiso 0.471(11) 1 calc R . . B 2
H32C H 0.4579 0.1067 0.2146 0.110 Uiso 0.471(11) 1 calc R . . B 2
C322 C 0.4052(16) 0.137(3) 0.1136(13) 0.073(10) Uani 0.471(11) 1 d . U . B 2
H32D H 0.3930 0.1678 0.1276 0.110 Uiso 0.471(11) 1 calc R . . B 2
H32E H 0.4300 0.1597 0.1143 0.110 Uiso 0.471(11) 1 calc R . . B 2
H32F H 0.3849 0.1284 0.0839 0.110 Uiso 0.471(11) 1 calc R . . B 2
C323 C 0.4426(6) -0.0110(10) 0.1175(6) 0.072(5) Uani 1 1 d . . . . .
H32G H 0.4494 -0.0554 0.1343 0.108 Uiso 1 1 calc R . . . .
H32H H 0.4230 -0.0218 0.0879 0.108 Uiso 1 1 calc R . . . .
H32I H 0.4681 0.0095 0.1182 0.108 Uiso 1 1 calc R . . . .
C324 C 0.4565(11) 0.1055(19) 0.1821(10) 0.058(8) Uani 0.529(11) 1 d . U . B 1
H32J H 0.4427 0.1394 0.1930 0.087 Uiso 0.529(11) 1 calc R . . B 1
H32K H 0.4742 0.0730 0.2050 0.087 Uiso 0.529(11) 1 calc R . . B 1
H32L H 0.4735 0.1322 0.1715 0.087 Uiso 0.529(11) 1 calc R . . B 1
C325 C 0.3899(12) 0.126(2) 0.0925(11) 0.066(9) Uani 0.529(11) 1 d . U . B 1
H32M H 0.3683 0.1016 0.0679 0.098 Uiso 0.529(11) 1 calc R . . B 1
H32N H 0.3771 0.1642 0.1023 0.098 Uiso 0.529(11) 1 calc R . . B 1
H32O H 0.4101 0.1479 0.0842 0.098 Uiso 0.529(11) 1 calc R . . B 1
C331 C 0.3232(9) -0.1207(17) 0.2172(9) 0.160(13) Uani 1 1 d D U . . .
H33A H 0.3089 -0.1644 0.2193 0.241 Uiso 1 1 calc R . . . .
H33B H 0.3282 -0.0891 0.2415 0.241 Uiso 1 1 calc R . . . .
H33C H 0.3059 -0.0955 0.1905 0.241 Uiso 1 1 calc R . . . .
C332 C 0.3632(9) -0.1404(17) 0.2179(10) 0.151(11) Uani 1 1 d D U . . .
H33D H 0.3571 -0.1742 0.1939 0.181 Uiso 1 1 calc R . . . .
H33E H 0.3792 -0.1678 0.2445 0.181 Uiso 1 1 calc R . . . .
C333 C 0.4347(16) -0.171(3) 0.1734(12) 0.134(12) Uani 0.529(11) 1 d D U . B 2
H33F H 0.4608 -0.1959 0.1803 0.201 Uiso 0.529(11) 1 calc R . . B 2
H33G H 0.4121 -0.2057 0.1652 0.201 Uiso 0.529(11) 1 calc R . . B 2
H33H H 0.4288 -0.1373 0.1497 0.201 Uiso 0.529(11) 1 calc R . . B 2
C334 C 0.4385(8) -0.1284(13) 0.2125(7) 0.117(8) Uani 1 1 d D U . . .
H33K H 0.4627 -0.0963 0.2205 0.140 Uiso 0.529(11) 1 calc R . . B 2
H33L H 0.4462 -0.1640 0.2359 0.140 Uiso 0.529(11) 1 calc R . . B 2
H33I H 0.4296 -0.1440 0.1826 0.140 Uiso 0.471(11) 1 calc R . . B 1
H33J H 0.4637 -0.0986 0.2211 0.140 Uiso 0.471(11) 1 calc R . . B 1
C335 C 0.4493(15) -0.196(2) 0.2416(17) 0.13(2) Uani 0.471(11) 1 d D U . B 1
H33M H 0.4714 -0.2233 0.2390 0.196 Uiso 0.471(11) 1 calc R . . B 1
H33N H 0.4588 -0.1811 0.2713 0.196 Uiso 0.471(11) 1 calc R . . B 1
H33O H 0.4247 -0.2265 0.2329 0.196 Uiso 0.471(11) 1 calc R . . B 1
C336 C 0.4437(9) -0.0487(17) 0.3053(9) 0.148(9) Uani 1 1 d . U . . .
H33P H 0.4533 -0.0125 0.3281 0.222 Uiso 1 1 calc R . . . .
H33Q H 0.4265 -0.0845 0.3106 0.222 Uiso 1 1 calc R . . . .
H33R H 0.4678 -0.0727 0.3049 0.222 Uiso 1 1 calc R . . . .
C337 C 0.4200(8) -0.0147(14) 0.2654(7) 0.117(7) Uani 1 1 d . U . . .
H33S H 0.4378 0.0225 0.2616 0.140 Uiso 1 1 calc R . . . .
H33T H 0.3967 0.0108 0.2673 0.140 Uiso 1 1 calc R . . . .
C511 C 0.1227(6) 0.2106(8) 0.1886(5) 0.057(4) Uani 1 1 d . . . . .
H51A H 0.1512 0.1954 0.2072 0.086 Uiso 1 1 calc R . . . .
H51B H 0.1121 0.2395 0.2051 0.086 Uiso 1 1 calc R . . . .
H51C H 0.1051 0.1680 0.1772 0.086 Uiso 1 1 calc R . . . .
C512 C 0.0680(5) 0.2951(8) 0.1077(5) 0.057(4) Uani 1 1 d . . . . .
H51D H 0.0678 0.3240 0.0842 0.085 Uiso 1 1 calc R . . . .
H51E H 0.0504 0.2526 0.0962 0.085 Uiso 1 1 calc R . . . .
H51F H 0.0574 0.3241 0.1241 0.085 Uiso 1 1 calc R . . . .
C513 C 0.1531(5) 0.3505(7) 0.1681(4) 0.048(4) Uani 1 1 d . . . . .
H51G H 0.1819 0.3372 0.1871 0.073 Uiso 1 1 calc R . . . .
H51H H 0.1526 0.3826 0.1457 0.073 Uiso 1 1 calc R . . . .
H51I H 0.1410 0.3753 0.1846 0.073 Uiso 1 1 calc R . . . .
C521 C 0.0812(4) 0.2663(8) 0.0006(4) 0.043(3) Uani 1 1 d . . . . .
H52A H 0.0620 0.2771 0.0127 0.064 Uiso 1 1 calc R . . . .
H52B H 0.0762 0.2995 -0.0229 0.064 Uiso 1 1 calc R . . . .
H52C H 0.0769 0.2167 -0.0100 0.064 Uiso 1 1 calc R . . . .
C522 C 0.1426(5) 0.3754(7) 0.0560(4) 0.051(4) Uani 1 1 d . . . . .
H52D H 0.1243 0.3895 0.0687 0.076 Uiso 1 1 calc R . . . .
H52E H 0.1715 0.3850 0.0763 0.076 Uiso 1 1 calc R . . . .
H52F H 0.1355 0.4032 0.0299 0.076 Uiso 1 1 calc R . . . .
C523 C 0.1720(4) 0.2560(8) 0.0191(4) 0.046(3) Uani 1 1 d . . . . .
H52G H 0.2008 0.2614 0.0409 0.070 Uiso 1 1 calc R . . . .
H52H H 0.1674 0.2064 0.0084 0.070 Uiso 1 1 calc R . . . .
H52I H 0.1668 0.2892 -0.0045 0.070 Uiso 1 1 calc R . . . .
C531 C 0.0632(5) 0.0888(11) 0.0667(7) 0.086(6) Uani 1 1 d . . . . .
H53C H 0.0614 0.0819 0.0939 0.103 Uiso 0.471(11) 1 calc R . . B 2
H53D H 0.0513 0.1367 0.0554 0.103 Uiso 0.471(11) 1 calc R . . B 2
H53A H 0.0561 0.0372 0.0657 0.103 Uiso 0.529(11) 1 calc R . . B 1
H53B H 0.0620 0.1086 0.0924 0.103 Uiso 0.529(11) 1 calc R . . B 1
C532 C 0.0312(11) 0.1188(19) 0.0335(12) 0.083(10) Uani 0.529(11) 1 d . U . B 1
H53E H 0.0054 0.1087 0.0356 0.124 Uiso 0.529(11) 1 calc R . . B 1
H53F H 0.0353 0.1710 0.0338 0.124 Uiso 0.529(11) 1 calc R . . B 1
H53G H 0.0294 0.0987 0.0068 0.124 Uiso 0.529(11) 1 calc R . . B 1
C533 C 0.0361(14) 0.032(2) 0.0353(15) 0.101(12) Uani 0.471(11) 1 d . U . B 2
H53H H 0.0076 0.0370 0.0316 0.152 Uiso 0.471(11) 1 calc R . . B 2
H53I H 0.0366 0.0393 0.0078 0.152 Uiso 0.471(11) 1 calc R . . B 2
H53J H 0.0467 -0.0158 0.0464 0.152 Uiso 0.471(11) 1 calc R . . B 2
C534 C 0.1260(7) 0.0634(9) 0.0299(5) 0.079(5) Uani 1 1 d . U . . .
H53K H 0.1131 0.1001 0.0073 0.095 Uiso 1 1 calc R . . . .
H53L H 0.1560 0.0613 0.0375 0.095 Uiso 1 1 calc R . . . .
C535 C 0.1061(9) -0.0104(14) 0.0130(8) 0.131(8) Uani 1 1 d . U . . .
H53M H 0.1100 -0.0232 -0.0121 0.196 Uiso 1 1 calc R . . . .
H53N H 0.1193 -0.0468 0.0353 0.196 Uiso 1 1 calc R . . . .
H53O H 0.0764 -0.0081 0.0051 0.196 Uiso 1 1 calc R . . . .
C536 C 0.1462(5) 0.0205(8) 0.1196(4) 0.054(4) Uani 1 1 d . . . . .
H53P H 0.1332 -0.0264 0.1077 0.064 Uiso 1 1 calc R . . . .
H53Q H 0.1753 0.0181 0.1239 0.064 Uiso 1 1 calc R . . . .
C537 C 0.1468(6) 0.0295(8) 0.1630(5) 0.064(5) Uani 1 1 d . . . . .
H53R H 0.1619 -0.0108 0.1815 0.097 Uiso 1 1 calc R . . . .
H53S H 0.1606 0.0749 0.1759 0.097 Uiso 1 1 calc R . . . .
H53T H 0.1182 0.0302 0.1596 0.097 Uiso 1 1 calc R . . . .
C711 C 0.3261(7) 0.5462(12) 0.0580(6) 0.099(7) Uani 1 1 d . . . . .
H71A H 0.3491 0.5262 0.0535 0.148 Uiso 1 1 calc R . . . .
H71B H 0.3031 0.5585 0.0304 0.148 Uiso 1 1 calc R . . . .
H71C H 0.3356 0.5896 0.0757 0.148 Uiso 1 1 calc R . . . .
C712 C 0.2646(5) 0.5172(8) 0.0939(5) 0.055(4) Uani 1 1 d . . . . .
H71D H 0.2749 0.5580 0.1136 0.082 Uiso 1 1 calc R . . . .
H71E H 0.2429 0.5337 0.0664 0.082 Uiso 1 1 calc R . . . .
H71F H 0.2532 0.4806 0.1059 0.082 Uiso 1 1 calc R . . . .
C713 C 0.2865(5) 0.4004(9) 0.0481(4) 0.060(4) Uani 1 1 d . . . . .
H71G H 0.3086 0.3781 0.0431 0.090 Uiso 1 1 calc R . . . .
H71H H 0.2749 0.3647 0.0605 0.090 Uiso 1 1 calc R . . . .
H71I H 0.2646 0.4178 0.0210 0.090 Uiso 1 1 calc R . . . .
C721 C 0.3978(6) 0.3458(10) 0.0839(5) 0.074(5) Uani 1 1 d . . . . .
H72A H 0.3833 0.3046 0.0887 0.111 Uiso 1 1 calc R . . . .
H72B H 0.3784 0.3728 0.0588 0.111 Uiso 1 1 calc R . . . .
H72C H 0.4210 0.3285 0.0790 0.111 Uiso 1 1 calc R . . . .
C722 C 0.4572(5) 0.3485(10) 0.1754(5) 0.066(5) Uani 1 1 d . . . . .
H72D H 0.4692 0.3766 0.2019 0.100 Uiso 1 1 calc R . . . .
H72E H 0.4437 0.3054 0.1796 0.100 Uiso 1 1 calc R . . . .
H72F H 0.4792 0.3343 0.1677 0.100 Uiso 1 1 calc R . . . .
C723 C 0.4446(6) 0.4824(10) 0.1201(7) 0.090(6) Uani 1 1 d . . . . .
H72G H 0.4555 0.5150 0.1446 0.134 Uiso 1 1 calc R . . . .
H72H H 0.4676 0.4642 0.1149 0.134 Uiso 1 1 calc R . . . .
H72I H 0.4249 0.5084 0.0948 0.134 Uiso 1 1 calc R . . . .
C731 C 0.4485(8) 0.4469(13) 0.2685(7) 0.119(7) Uani 1 1 d D U . . .
H73D H 0.4608 0.4318 0.2985 0.178 Uiso 0.471(11) 1 calc R . . B 2
H73E H 0.4393 0.4044 0.2501 0.178 Uiso 0.471(11) 1 calc R . . B 2
H73F H 0.4692 0.4732 0.2630 0.178 Uiso 0.471(11) 1 calc R . . B 2
H73A H 0.4784 0.4453 0.2873 0.178 Uiso 0.529(11) 1 calc R . . B 1
H73B H 0.4334 0.4515 0.2859 0.178 Uiso 0.529(11) 1 calc R . . B 1
H73C H 0.4399 0.4026 0.2517 0.178 Uiso 0.529(11) 1 calc R . . B 1
C732 C 0.4125(10) 0.494(2) 0.2596(12) 0.079(6) Uani 0.471(11) 1 d D U . B 2
H73G H 0.4218 0.5368 0.2786 0.095 Uiso 0.471(11) 1 calc R . . B 2
H73H H 0.3918 0.4680 0.2657 0.095 Uiso 0.471(11) 1 calc R . . B 2
C733 C 0.4387(11) 0.5111(17) 0.2388(10) 0.083(6) Uani 0.529(11) 1 d D U . B 1
H73I H 0.4551 0.5063 0.2226 0.100 Uiso 0.529(11) 1 calc R . . B 1
H73J H 0.4487 0.5550 0.2567 0.100 Uiso 0.529(11) 1 calc R . . B 1
C734 C 0.4480(15) 0.642(2) 0.2304(13) 0.102(10) Uani 0.471(11) 1 d D U . B 2
H73K H 0.4672 0.6693 0.2231 0.153 Uiso 0.471(11) 1 calc R . . B 2
H73L H 0.4275 0.6747 0.2321 0.153 Uiso 0.471(11) 1 calc R . . B 2
H73M H 0.4636 0.6182 0.2580 0.153 Uiso 0.471(11) 1 calc R . . B 2
C735 C 0.4258(13) 0.585(2) 0.1959(12) 0.082(7) Uani 0.471(11) 1 d D U . B 2
H73N H 0.4473 0.5537 0.1940 0.098 Uiso 0.471(11) 1 calc R . . B 2
H73O H 0.4113 0.6099 0.1682 0.098 Uiso 0.471(11) 1 calc R . . B 2
C736 C 0.4101(13) 0.636(3) 0.1593(16) 0.121(13) Uani 0.529(11) 1 d D U . B 1
H73P H 0.4041 0.6830 0.1446 0.182 Uiso 0.529(11) 1 calc R . . B 1
H73Q H 0.4371 0.6388 0.1845 0.182 Uiso 0.529(11) 1 calc R . . B 1
H73R H 0.4109 0.5989 0.1399 0.182 Uiso 0.529(11) 1 calc R . . B 1
C737 C 0.3767(12) 0.619(2) 0.1727(13) 0.091(8) Uani 0.529(11) 1 d D U . B 1
H73S H 0.3494 0.6173 0.1472 0.110 Uiso 0.529(11) 1 calc R . . B 1
H73T H 0.3756 0.6572 0.1918 0.110 Uiso 0.529(11) 1 calc R . . B 1
C738 C 0.3122(5) 0.5481(11) 0.2114(6) 0.082(5) Uani 1 1 d D U . . .
H73U H 0.3007 0.5498 0.2321 0.123 Uiso 0.529(11) 1 calc R . . B 1
H73V H 0.3080 0.5947 0.1970 0.123 Uiso 0.529(11) 1 calc R . . B 1
H73W H 0.2980 0.5104 0.1903 0.123 Uiso 0.529(11) 1 calc R . . B 1
H73X H 0.2925 0.5846 0.2114 0.123 Uiso 0.471(11) 1 calc R . . B 2
H73Y H 0.2976 0.5131 0.1887 0.123 Uiso 0.471(11) 1 calc R . . B 2
H H 0.3245 0.5234 0.2391 0.123 Uiso 0.471(11) 1 calc R . . B 2
C739 C 0.3468(10) 0.5849(19) 0.2037(12) 0.072(7) Uani 0.471(11) 1 d D U . B 2
H73Z H 0.3605 0.6212 0.2264 0.086 Uiso 0.471(11) 1 calc R . . B 2
HA H 0.3337 0.6109 0.1762 0.086 Uiso 0.471(11) 1 calc R . . B 2
C740 C 0.3578(7) 0.5317(15) 0.2343(9) 0.059(6) Uani 0.529(11) 1 d D U . B 1
H74A H 0.3611 0.4855 0.2496 0.071 Uiso 0.529(11) 1 calc R . . B 1
H74B H 0.3710 0.5694 0.2562 0.071 Uiso 0.529(11) 1 calc R . . B 1
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'
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
_geom_angle_publ_flag
Sn2 Sn1 Sn8 110.64(4) . . ?
Sn2 Sn1 Sn10 63.88(3) . . ?
Sn4 Sn1 Sn2 102.71(4) . . ?
Sn4 Sn1 Sn8 64.63(3) . . ?
Sn4 Sn1 Sn10 111.31(4) . . ?
Sn8 Sn1 Sn10 60.96(3) . . ?
Si1 Sn1 Sn2 131.80(9) . . ?
Si1 Sn1 Sn4 124.39(9) . . ?
Si1 Sn1 Sn8 99.25(8) . . ?
Si1 Sn1 Sn10 103.06(9) . . ?
Sn1 Sn2 Sn10 58.57(3) . . ?
Sn1 Sn2 K1 109.17(6) . . ?
Sn3 Sn2 Sn1 75.40(3) . . ?
Sn3 Sn2 Sn5 76.62(3) . . ?
Sn3 Sn2 Sn10 97.20(3) . . ?
Sn3 Sn2 K1 145.08(8) . . ?
Sn5 Sn2 Sn1 105.46(4) . . ?
Sn5 Sn2 Sn10 58.69(3) . . ?
Sn5 Sn2 K1 131.11(7) . . ?
Sn10 Sn2 K1 114.96(7) . . ?
Sn2 Sn3 Sn4 106.20(4) . . ?
Sn6 Sn3 Sn2 104.88(4) . . ?
Sn6 Sn3 Sn4 105.61(4) . . ?
Si3 Sn3 Sn2 114.86(9) . . ?
Si3 Sn3 Sn4 114.08(9) . . ?
Si3 Sn3 Sn6 110.40(9) . . ?
Sn1 Sn4 Sn7 104.59(4) . . ?
Sn1 Sn4 Sn8 58.61(3) . . ?
Sn1 Sn4 K2 150.53(4) . . ?
Sn3 Sn4 Sn1 75.68(3) . . ?
Sn3 Sn4 Sn7 75.62(3) . . ?
Sn3 Sn4 Sn8 96.83(4) . . ?
Sn3 Sn4 K2 124.23(6) . . ?
Sn7 Sn4 Sn8 57.96(3) . . ?
Sn7 Sn4 K2 101.73(6) . . ?
Sn8 Sn4 K2 129.52(8) . . ?
Sn2 Sn5 Sn9 111.31(4) . . ?
Sn2 Sn5 Sn10 64.06(3) . . ?
Sn6 Sn5 Sn2 101.10(4) . . ?
Sn6 Sn5 Sn9 66.44(3) . . ?
Sn6 Sn5 Sn10 111.70(4) . . ?
Sn9 Sn5 Sn10 61.15(3) . . ?
Si5 Sn5 Sn2 132.21(8) . . ?
Si5 Sn5 Sn6 125.57(8) . . ?
Si5 Sn5 Sn9 97.62(9) . . ?
Si5 Sn5 Sn10 102.33(8) . . ?
Sn3 Sn6 Sn5 77.34(3) . . ?
Sn3 Sn6 Sn7 76.67(3) . . ?
Sn3 Sn6 Sn9 96.94(3) . . ?
Sn3 Sn6 K3 153.33(4) . . ?
Sn5 Sn6 Sn9 57.45(3) . . ?
Sn5 Sn6 K3 117.91(3) . . ?
Sn7 Sn6 Sn5 104.27(4) . . ?
Sn7 Sn6 Sn9 57.21(3) . . ?
Sn7 Sn6 K3 116.49(3) . . ?
Sn9 Sn6 K3 109.71(3) . . ?
Sn4 Sn7 Sn8 64.67(3) . . ?
Sn4 Sn7 Sn9 112.35(4) . . ?
Sn6 Sn7 Sn4 102.03(4) . . ?
Sn6 Sn7 Sn8 112.73(4) . . ?
Sn6 Sn7 Sn9 66.70(3) . . ?
Sn9 Sn7 Sn8 61.53(3) . . ?
Si7 Sn7 Sn4 130.60(9) . . ?
Si7 Sn7 Sn6 124.88(9) . . ?
Si7 Sn7 Sn8 104.78(8) . . ?
Si7 Sn7 Sn9 100.75(9) . . ?
Sn1 Sn8 Sn4 56.76(3) . . ?
Sn1 Sn8 Sn9 106.19(4) . . ?
Sn1 Sn8 Sn10 59.52(3) . . ?
Sn1 Sn8 K1 121.81(7) . 4 ?
Sn4 Sn8 K1 171.04(7) . 4 ?
Sn7 Sn8 Sn1 102.63(4) . . ?
Sn7 Sn8 Sn4 57.37(3) . . ?
Sn7 Sn8 Sn9 59.02(3) . . ?
Sn7 Sn8 Sn10 105.05(4) . . ?
Sn7 Sn8 K1 117.01(6) . 4 ?
Sn9 Sn8 Sn4 104.67(3) . . ?
Sn9 Sn8 Sn10 59.98(3) . . ?
Sn9 Sn8 K1 66.75(6) . 4 ?
Sn10 Sn8 Sn4 104.08(4) . . ?
Sn10 Sn8 K1 69.78(7) . 4 ?
Sn5 Sn9 Sn6 56.11(3) . . ?
Sn5 Sn9 Sn8 106.28(4) . . ?
Sn5 Sn9 Sn10 59.77(3) . . ?
Sn5 Sn9 K1 122.38(7) . 4 ?
Sn6 Sn9 K1 167.41(6) . 4 ?
Sn7 Sn9 Sn5 102.23(4) . . ?
Sn7 Sn9 Sn6 56.09(3) . . ?
Sn7 Sn9 Sn8 59.46(3) . . ?
Sn7 Sn9 Sn10 105.47(4) . . ?
Sn7 Sn9 K1 115.69(7) . 4 ?
Sn8 Sn9 Sn6 103.04(4) . . ?
Sn8 Sn9 Sn10 60.08(3) . . ?
Sn8 Sn9 K1 64.77(6) . 4 ?
Sn10 Sn9 Sn6 102.82(3) . . ?
Sn10 Sn9 K1 68.98(6) . 4 ?
Sn1 Sn10 Sn2 57.55(3) . . ?
Sn1 Sn10 Sn8 59.52(3) . . ?
Sn1 Sn10 Sn9 106.16(4) . . ?
Sn1 Sn10 K1 115.67(7) . 4 ?
Sn2 Sn10 K1 165.58(7) . 4 ?
Sn5 Sn10 Sn1 103.48(4) . . ?
Sn5 Sn10 Sn2 57.25(3) . . ?
Sn5 Sn10 Sn8 105.64(3) . . ?
Sn5 Sn10 Sn9 59.08(3) . . ?
Sn5 Sn10 K1 117.28(6) . 4 ?
Sn8 Sn10 Sn2 104.62(4) . . ?
Sn8 Sn10 K1 62.75(6) . 4 ?
Sn9 Sn10 Sn2 104.38(3) . . ?
Sn9 Sn10 Sn8 59.94(3) . . ?
Sn9 Sn10 K1 63.93(5) . 4 ?
Sn2 K1 Sn8 144.51(11) . 4_545 ?
Sn2 K1 Sn9 165.71(11) . 4_545 ?
Sn2 K1 Sn10 142.13(11) . 4_545 ?
Sn2 K1 C112 86.5(2) . 4_545 ?
Sn8 K1 Sn9 48.48(4) 4_545 4_545 ?
Sn8 K1 Sn10 47.47(4) 4_545 4_545 ?
Sn9 K1 Sn10 47.09(4) 4_545 4_545 ?
C112 K1 Sn8 68.5(2) 4_545 4_545 ?
C112 K1 Sn9 107.2(2) 4_545 4_545 ?
C112 K1 Sn10 65.3(2) 4_545 4_545 ?
C738 K1 Sn2 96.1(4) 4_545 . ?
C738 K1 Sn8 75.5(3) 4_545 4_545 ?
C738 K1 Sn9 81.1(3) 4_545 4_545 ?
C738 K1 Sn10 118.8(3) 4_545 4_545 ?
C738 K1 C112 117.8(4) 4_545 4_545 ?
Sn4 K2 Sn4 164.60(15) . 2_655 ?
C321 K2 Sn4 74.3(8) 2_655 2_655 ?
C321 K2 Sn4 92.1(8) 2_655 . ?
C324 K2 Sn4 72.1(6) 2_655 2_655 ?
C324 K2 Sn4 96.3(7) 2_655 . ?
C722 K2 Sn4 84.9(3) 2_655 2_655 ?
C722 K2 Sn4 105.5(3) 2_655 . ?
C722 K2 C321 103.0(8) 2_655 2_655 ?
C722 K2 C324 89.5(7) 2_655 2_655 ?
Sn6 K3 Sn6 180.0 . 7 ?
C523 K3 Sn6 75.8(2) 7 7 ?
C523 K3 Sn6 104.2(2) 7 . ?
C523 K3 C713 93.0(4) 7 7 ?
C713 K3 Sn6 102.9(2) 7 . ?
C713 K3 Sn6 77.1(2) 7 7 ?
Si11 Si1 Sn1 116.35(17) . . ?
Si12 Si1 Sn1 108.16(17) . . ?
Si12 Si1 Si11 110.2(2) . . ?
Si12 Si1 Si13 112.3(2) . . ?
Si13 Si1 Sn1 102.86(16) . . ?
Si13 Si1 Si11 106.88(19) . . ?
Si31 Si3 Sn3 109.53(19) . . ?
Si32 Si3 Sn3 104.98(18) . . ?
Si32 Si3 Si31 110.9(2) . . ?
Si32 Si3 Si33 110.9(2) . . ?
Si33 Si3 Sn3 107.76(18) . . ?
Si33 Si3 Si31 112.5(2) . . ?
Si51 Si5 Sn5 117.79(17) . . ?
Si51 Si5 Si52 105.9(2) . . ?
Si52 Si5 Sn5 108.75(17) . . ?
Si53 Si5 Sn5 102.28(17) . . ?
Si53 Si5 Si51 113.3(2) . . ?
Si53 Si5 Si52 108.57(19) . . ?
Si71 Si7 Sn7 110.46(18) . . ?
Si72 Si7 Sn7 97.66(17) . . ?
Si72 Si7 Si71 106.5(2) . . ?
Si72 Si7 Si73 109.5(2) . . ?
Si73 Si7 Sn7 119.45(18) . . ?
Si73 Si7 Si71 111.6(2) . . ?
C111 Si11 Si1 111.2(6) . . ?
C111 Si11 C112 107.2(8) . . ?
C111 Si11 C113 109.2(9) . . ?
C112 Si11 Si1 111.3(5) . . ?
C113 Si11 Si1 111.2(6) . . ?
C113 Si11 C112 106.5(7) . . ?
C122 Si12 Si1 110.7(7) . . ?
C122 Si12 C124 99.6(13) . . ?
C122 Si12 C130 80.8(15) . . ?
C124 Si12 Si1 112.6(10) . . ?
C126 Si12 Si1 113(2) . . ?
C126 Si12 C122 131(2) . . ?
C126 Si12 C130 103(2) . . ?
C128 Si12 Si1 108.6(8) . . ?
C128 Si12 C122 116.4(11) . . ?
C128 Si12 C124 108.8(12) . . ?
C130 Si12 Si1 108.3(17) . . ?
C131 Si13 Si1 112.9(5) . . ?
C132 Si13 Si1 107.9(5) . . ?
C132 Si13 C131 107.0(7) . . ?
C133 Si13 Si1 112.6(5) . . ?
C133 Si13 C131 108.8(7) . . ?
C133 Si13 C132 107.3(7) . . ?
C311 Si31 Si3 114.2(15) . . ?
C311 Si31 C312 104(2) . . ?
C311 Si31 C313 109(2) . . ?
C312 Si31 Si3 112.6(15) . . ?
C313 Si31 Si3 113.0(14) . . ?
C313 Si31 C312 104(2) . . ?
C314 Si31 Si3 111.4(12) . . ?
C315 Si31 Si3 107.5(14) . . ?
C315 Si31 C314 102.4(16) . . ?
C316 Si31 Si3 111.1(13) . . ?
C316 Si31 C314 112.5(19) . . ?
C316 Si31 C315 111.5(18) . . ?
C321 Si32 Si3 103.0(14) . . ?
C322 Si32 Si3 114.0(18) . . ?
C322 Si32 C321 108(2) . . ?
C322 Si32 C323 114.9(17) . . ?
C323 Si32 Si3 113.9(6) . . ?
C323 Si32 C321 101.3(15) . . ?
C323 Si32 C325 104.3(14) . . ?
C324 Si32 Si3 113.9(10) . . ?
C324 Si32 C323 112.2(14) . . ?
C324 Si32 C325 105.1(16) . . ?
C325 Si32 Si3 106.4(12) . . ?
C332 Si33 Si3 115.9(10) . . ?
C332 Si33 C334 101.1(13) . . ?
C332 Si33 C337 111.0(14) . . ?
C334 Si33 Si3 111.7(7) . . ?
C334 Si33 C337 109.3(11) . . ?
C337 Si33 Si3 107.6(7) . . ?
C511 Si51 Si5 112.6(5) . . ?
C511 Si51 C513 106.1(7) . . ?
C512 Si51 Si5 109.8(5) . . ?
C512 Si51 C511 109.7(7) . . ?
C512 Si51 C513 107.3(7) . . ?
C513 Si51 Si5 111.1(5) . . ?
C521 Si52 Si5 111.9(5) . . ?
C521 Si52 C522 105.7(7) . . ?
C522 Si52 Si5 112.9(5) . . ?
C523 Si52 Si5 111.5(5) . . ?
C523 Si52 C521 108.6(6) . . ?
C523 Si52 C522 105.8(7) . . ?
C531 Si53 Si5 112.7(7) . . ?
C531 Si53 C534 110.2(10) . . ?
C534 Si53 Si5 109.3(6) . . ?
C536 Si53 Si5 110.9(5) . . ?
C536 Si53 C531 108.0(8) . . ?
C536 Si53 C534 105.4(8) . . ?
C711 Si71 Si7 111.3(7) . . ?
C712 Si71 Si7 114.0(5) . . ?
C712 Si71 C711 108.5(9) . . ?
C712 Si71 C713 107.2(7) . . ?
C713 Si71 Si7 108.9(5) . . ?
C713 Si71 C711 106.6(9) . . ?
C721 Si72 Si7 110.5(6) . . ?
C721 Si72 C722 104.6(8) . . ?
C721 Si72 C723 107.4(9) . . ?
C722 Si72 Si7 109.2(5) . . ?
C723 Si72 Si7 115.7(6) . . ?
C723 Si72 C722 108.8(8) . . ?
C732 Si73 Si7 117.4(12) . . ?
C733 Si73 Si7 111.4(12) . . ?
C733 Si73 C737 114.5(15) . . ?
C733 Si73 C740 106.2(14) . . ?
C735 Si73 Si7 110.1(11) . . ?
C735 Si73 C732 106.4(18) . . ?
C737 Si73 Si7 106.5(12) . . ?
C739 Si73 Si7 115.5(11) . . ?
C739 Si73 C732 99.7(14) . . ?
C739 Si73 C735 106.6(16) . . ?
C740 Si73 Si7 114.9(9) . . ?
C740 Si73 C737 103.3(14) . . ?
Si11 C111 H11A 109.5 . . ?
Si11 C111 H11B 109.5 . . ?
Si11 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si11 C112 H11D 109.5 . . ?
Si11 C112 H11E 109.5 . . ?
Si11 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
Si11 C113 H11G 109.5 . . ?
Si11 C113 H11H 109.5 . . ?
Si11 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C122 C121 H12A 109.5 . . ?
C122 C121 H12B 109.5 . . ?
C122 C121 H12C 109.5 . . ?
Si12 C122 H12D 107.6 . . ?
Si12 C122 H12E 107.6 . . ?
C121 C122 Si12 118.8(17) . . ?
C121 C122 H12D 107.6 . . ?
C121 C122 H12E 107.6 . . ?
H12D C122 H12E 107.0 . . ?
H12F C123 H12G 109.5 . . ?
H12F C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C124 C123 H12F 109.5 . . ?
C124 C123 H12G 109.5 . . ?
C124 C123 H12H 109.5 . . ?
Si12 C124 H12I 107.2 . . ?
Si12 C124 H12J 107.2 . . ?
C123 C124 Si12 120(3) . . ?
C123 C124 H12I 107.2 . . ?
C123 C124 H12J 107.2 . . ?
H12I C124 H12J 106.9 . . ?
H12K C125 H12L 109.5 . . ?
H12K C125 H12M 109.5 . . ?
H12L C125 H12M 109.5 . . ?
C126 C125 H12K 109.5 . . ?
C126 C125 H12L 109.5 . . ?
C126 C125 H12M 109.5 . . ?
Si12 C126 H12N 111.4 . . ?
Si12 C126 H12O 111.4 . . ?
C125 C126 Si12 102(5) . . ?
C125 C126 H12N 111.4 . . ?
C125 C126 H12O 111.4 . . ?
H12N C126 H12O 109.3 . . ?
H12P C127 H12Q 109.5 . . ?
H12P C127 H12R 109.5 . . ?
H12Q C127 H12R 109.5 . . ?
C128 C127 H12P 109.5 . . ?
C128 C127 H12Q 109.5 . . ?
C128 C127 H12R 109.5 . . ?
Si12 C128 H12S 107.2 . . ?
Si12 C128 H12T 107.2 . . ?
C127 C128 Si12 120(2) . . ?
C127 C128 H12S 107.2 . . ?
C127 C128 H12T 107.2 . . ?
H12S C128 H12T 106.8 . . ?
H12U C129 H12V 109.5 . . ?
H12U C129 H12W 109.5 . . ?
H12V C129 H12W 109.5 . . ?
C130 C129 H12U 109.5 . . ?
C130 C129 H12V 109.5 . . ?
C130 C129 H12W 109.5 . . ?
Si12 C130 H13A 109.9 . . ?
Si12 C130 H13B 109.9 . . ?
C129 C130 Si12 109(3) . . ?
C129 C130 H13A 109.9 . . ?
C129 C130 H13B 109.9 . . ?
H13A C130 H13B 108.3 . . ?
Si13 C131 H13C 109.5 . . ?
Si13 C131 H13D 109.5 . . ?
Si13 C131 H13E 109.5 . . ?
H13C C131 H13D 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
Si13 C132 H13F 109.5 . . ?
Si13 C132 H13G 109.5 . . ?
Si13 C132 H13H 109.5 . . ?
H13F C132 H13G 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
Si13 C133 H13I 109.5 . . ?
Si13 C133 H13J 109.5 . . ?
Si13 C133 H13K 109.5 . . ?
H13I C133 H13J 109.5 . . ?
H13I C133 H13K 109.5 . . ?
H13J C133 H13K 109.5 . . ?
Si31 C311 H31A 109.5 . . ?
Si31 C311 H31B 109.5 . . ?
Si31 C311 H31C 109.5 . . ?
H31A C311 H31B 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
Si31 C312 H31D 109.5 . . ?
Si31 C312 H31E 109.5 . . ?
Si31 C312 H31F 109.5 . . ?
H31D C312 H31E 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
Si31 C313 H31G 109.5 . . ?
Si31 C313 H31H 109.5 . . ?
Si31 C313 H31I 109.5 . . ?
H31G C313 H31H 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
Si31 C314 H31J 109.5 . . ?
Si31 C314 H31K 109.5 . . ?
Si31 C314 H31L 109.5 . . ?
H31J C314 H31K 109.5 . . ?
H31J C314 H31L 109.5 . . ?
H31K C314 H31L 109.5 . . ?
Si31 C315 H31M 109.5 . . ?
Si31 C315 H31N 109.5 . . ?
Si31 C315 H31O 109.5 . . ?
H31M C315 H31N 109.5 . . ?
H31M C315 H31O 109.5 . . ?
H31N C315 H31O 109.5 . . ?
Si31 C316 H31P 109.5 . . ?
Si31 C316 H31Q 109.5 . . ?
Si31 C316 H31R 109.5 . . ?
H31P C316 H31Q 109.5 . . ?
H31P C316 H31R 109.5 . . ?
H31Q C316 H31R 109.5 . . ?
Si32 C321 H32A 109.5 . . ?
Si32 C321 H32B 109.5 . . ?
Si32 C321 H32C 109.5 . . ?
H32A C321 H32B 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
Si32 C322 H32D 109.5 . . ?
Si32 C322 H32E 109.5 . . ?
Si32 C322 H32F 109.5 . . ?
H32D C322 H32E 109.5 . . ?
H32D C322 H32F 109.5 . . ?
H32E C322 H32F 109.5 . . ?
Si32 C323 H32G 109.5 . . ?
Si32 C323 H32H 109.5 . . ?
Si32 C323 H32I 109.5 . . ?
H32G C323 H32H 109.5 . . ?
H32G C323 H32I 109.5 . . ?
H32H C323 H32I 109.5 . . ?
Si32 C324 H32J 109.5 . . ?
Si32 C324 H32K 109.5 . . ?
Si32 C324 H32L 109.5 . . ?
H32J C324 H32K 109.5 . . ?
H32J C324 H32L 109.5 . . ?
H32K C324 H32L 109.5 . . ?
Si32 C325 H32M 109.5 . . ?
Si32 C325 H32N 109.5 . . ?
Si32 C325 H32O 109.5 . . ?
H32M C325 H32N 109.5 . . ?
H32M C325 H32O 109.5 . . ?
H32N C325 H32O 109.5 . . ?
H33A C331 H33B 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C332 C331 H33A 109.5 . . ?
C332 C331 H33B 109.5 . . ?
C332 C331 H33C 109.5 . . ?
Si33 C332 H33D 107.1 . . ?
Si33 C332 H33E 107.1 . . ?
C331 C332 Si33 121(2) . . ?
C331 C332 H33D 107.1 . . ?
C331 C332 H33E 107.1 . . ?
H33D C332 H33E 106.8 . . ?
H33F C333 H33G 109.5 . . ?
H33F C333 H33H 109.5 . . ?
H33G C333 H33H 109.5 . . ?
C334 C333 H33F 109.5 . . ?
C334 C333 H33G 109.5 . . ?
C334 C333 H33H 109.5 . . ?
Si33 C334 H33K 106.1 . . ?
Si33 C334 H33L 106.1 . . ?
Si33 C334 H33I 108.9 . . ?
Si33 C334 H33J 108.9 . . ?
C333 C334 Si33 125(3) . . ?
C333 C334 H33K 106.1 . . ?
C333 C334 H33L 106.1 . . ?
H33K C334 H33L 106.3 . . ?
H33I C334 H33J 107.7 . . ?
C335 C334 Si33 114(3) . . ?
C335 C334 H33I 108.9 . . ?
C335 C334 H33J 108.9 . . ?
C334 C335 H33M 109.5 . . ?
C334 C335 H33N 109.5 . . ?
C334 C335 H33O 109.5 . . ?
H33M C335 H33N 109.5 . . ?
H33M C335 H33O 109.5 . . ?
H33N C335 H33O 109.5 . . ?
H33P C336 H33Q 109.5 . . ?
H33P C336 H33R 109.5 . . ?
H33Q C336 H33R 109.5 . . ?
C337 C336 H33P 109.5 . . ?
C337 C336 H33Q 109.5 . . ?
C337 C336 H33R 109.5 . . ?
Si33 C337 H33S 107.6 . . ?
Si33 C337 H33T 107.6 . . ?
C336 C337 Si33 119(2) . . ?
C336 C337 H33S 107.6 . . ?
C336 C337 H33T 107.6 . . ?
H33S C337 H33T 107.0 . . ?
Si51 C511 H51A 109.5 . . ?
Si51 C511 H51B 109.5 . . ?
Si51 C511 H51C 109.5 . . ?
H51A C511 H51B 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
Si51 C512 H51D 109.5 . . ?
Si51 C512 H51E 109.5 . . ?
Si51 C512 H51F 109.5 . . ?
H51D C512 H51E 109.5 . . ?
H51D C512 H51F 109.5 . . ?
H51E C512 H51F 109.5 . . ?
Si51 C513 H51G 109.5 . . ?
Si51 C513 H51H 109.5 . . ?
Si51 C513 H51I 109.5 . . ?
H51G C513 H51H 109.5 . . ?
H51G C513 H51I 109.5 . . ?
H51H C513 H51I 109.5 . . ?
Si52 C521 H52A 109.5 . . ?
Si52 C521 H52B 109.5 . . ?
Si52 C521 H52C 109.5 . . ?
H52A C521 H52B 109.5 . . ?
H52A C521 H52C 109.5 . . ?
H52B C521 H52C 109.5 . . ?
Si52 C522 H52D 109.5 . . ?
Si52 C522 H52E 109.5 . . ?
Si52 C522 H52F 109.5 . . ?
H52D C522 H52E 109.5 . . ?
H52D C522 H52F 109.5 . . ?
H52E C522 H52F 109.5 . . ?
Si52 C523 H52G 109.5 . . ?
Si52 C523 H52H 109.5 . . ?
Si52 C523 H52I 109.5 . . ?
H52G C523 H52H 109.5 . . ?
H52G C523 H52I 109.5 . . ?
H52H C523 H52I 109.5 . . ?
Si53 C531 H53C 107.9 . . ?
Si53 C531 H53D 107.9 . . ?
Si53 C531 H53A 105.3 . . ?
Si53 C531 H53B 105.3 . . ?
H53C C531 H53D 107.2 . . ?
H53A C531 H53B 106.0 . . ?
C532 C531 Si53 128(2) . . ?
C532 C531 H53A 105.3 . . ?
C532 C531 H53B 105.3 . . ?
C533 C531 Si53 117(2) . . ?
C533 C531 H53C 107.9 . . ?
C533 C531 H53D 107.9 . . ?
C531 C532 H53E 109.5 . . ?
C531 C532 H53F 109.5 . . ?
C531 C532 H53G 109.5 . . ?
H53E C532 H53F 109.5 . . ?
H53E C532 H53G 109.5 . . ?
H53F C532 H53G 109.5 . . ?
C531 C533 H53H 109.5 . . ?
C531 C533 H53I 109.5 . . ?
C531 C533 H53J 109.5 . . ?
H53H C533 H53I 109.5 . . ?
H53H C533 H53J 109.5 . . ?
H53I C533 H53J 109.5 . . ?
Si53 C534 H53K 109.4 . . ?
Si53 C534 H53L 109.4 . . ?
H53K C534 H53L 108.0 . . ?
C535 C534 Si53 111.0(15) . . ?
C535 C534 H53K 109.4 . . ?
C535 C534 H53L 109.4 . . ?
C534 C535 H53M 109.5 . . ?
C534 C535 H53N 109.5 . . ?
C534 C535 H53O 109.5 . . ?
H53M C535 H53N 109.5 . . ?
H53M C535 H53O 109.5 . . ?
H53N C535 H53O 109.5 . . ?
Si53 C536 H53P 108.0 . . ?
Si53 C536 H53Q 108.0 . . ?
H53P C536 H53Q 107.3 . . ?
C537 C536 Si53 117.1(11) . . ?
C537 C536 H53P 108.0 . . ?
C537 C536 H53Q 108.0 . . ?
C536 C537 H53R 109.5 . . ?
C536 C537 H53S 109.5 . . ?
C536 C537 H53T 109.5 . . ?
H53R C537 H53S 109.5 . . ?
H53R C537 H53T 109.5 . . ?
H53S C537 H53T 109.5 . . ?
Si71 C711 H71A 109.5 . . ?
Si71 C711 H71B 109.5 . . ?
Si71 C711 H71C 109.5 . . ?
H71A C711 H71B 109.5 . . ?
H71A C711 H71C 109.5 . . ?
H71B C711 H71C 109.5 . . ?
Si71 C712 H71D 109.5 . . ?
Si71 C712 H71E 109.5 . . ?
Si71 C712 H71F 109.5 . . ?
H71D C712 H71E 109.5 . . ?
H71D C712 H71F 109.5 . . ?
H71E C712 H71F 109.5 . . ?
Si71 C713 H71G 109.5 . . ?
Si71 C713 H71H 109.5 . . ?
Si71 C713 H71I 109.5 . . ?
H71G C713 H71H 109.5 . . ?
H71G C713 H71I 109.5 . . ?
H71H C713 H71I 109.5 . . ?
Si72 C721 H72A 109.5 . . ?
Si72 C721 H72B 109.5 . . ?
Si72 C721 H72C 109.5 . . ?
H72A C721 H72B 109.5 . . ?
H72A C721 H72C 109.5 . . ?
H72B C721 H72C 109.5 . . ?
Si72 C722 H72D 109.5 . . ?
Si72 C722 H72E 109.5 . . ?
Si72 C722 H72F 109.5 . . ?
H72D C722 H72E 109.5 . . ?
H72D C722 H72F 109.5 . . ?
H72E C722 H72F 109.5 . . ?
Si72 C723 H72G 109.5 . . ?
Si72 C723 H72H 109.5 . . ?
Si72 C723 H72I 109.5 . . ?
H72G C723 H72H 109.5 . . ?
H72G C723 H72I 109.5 . . ?
H72H C723 H72I 109.5 . . ?
H73D C731 H73E 109.5 . . ?
H73D C731 H73F 109.5 . . ?
H73E C731 H73F 109.5 . . ?
H73A C731 H73B 109.5 . . ?
H73A C731 H73C 109.5 . . ?
H73B C731 H73C 109.5 . . ?
C732 C731 H73D 109.5 . . ?
C732 C731 H73E 109.5 . . ?
C732 C731 H73F 109.5 . . ?
C733 C731 H73A 109.5 . . ?
C733 C731 H73B 109.5 . . ?
C733 C731 H73C 109.5 . . ?
Si73 C732 H73G 109.3 . . ?
Si73 C732 H73H 109.3 . . ?
C731 C732 Si73 112(2) . . ?
C731 C732 H73G 109.3 . . ?
C731 C732 H73H 109.3 . . ?
H73G C732 H73H 108.0 . . ?
Si73 C733 H73I 107.8 . . ?
Si73 C733 H73J 107.8 . . ?
C731 C733 Si73 118(2) . . ?
C731 C733 H73I 107.8 . . ?
C731 C733 H73J 107.8 . . ?
H73I C733 H73J 107.2 . . ?
H73K C734 H73L 109.5 . . ?
H73K C734 H73M 109.5 . . ?
H73L C734 H73M 109.5 . . ?
C735 C734 H73K 109.5 . . ?
C735 C734 H73L 109.5 . . ?
C735 C734 H73M 109.5 . . ?
Si73 C735 H73N 107.8 . . ?
Si73 C735 H73O 107.8 . . ?
C734 C735 Si73 118(3) . . ?
C734 C735 H73N 107.8 . . ?
C734 C735 H73O 107.8 . . ?
H73N C735 H73O 107.2 . . ?
H73P C736 H73Q 109.5 . . ?
H73P C736 H73R 109.5 . . ?
H73Q C736 H73R 109.5 . . ?
C737 C736 H73P 109.5 . . ?
C737 C736 H73Q 109.5 . . ?
C737 C736 H73R 109.5 . . ?
Si73 C737 H73S 109.4 . . ?
Si73 C737 H73T 109.4 . . ?
C736 C737 Si73 111(3) . . ?
C736 C737 H73S 109.4 . . ?
C736 C737 H73T 109.4 . . ?
H73S C737 H73T 108.0 . . ?
H73U C738 H73V 109.5 . . ?
H73U C738 H73W 109.5 . . ?
H73V C738 H73W 109.5 . . ?
H73X C738 H73Y 109.5 . . ?
H73X C738 H 109.5 . . ?
H73Y C738 H 109.5 . . ?
C739 C738 H73X 109.5 . . ?
C739 C738 H73Y 109.5 . . ?
C739 C738 H 109.5 . . ?
C740 C738 H73U 109.5 . . ?
C740 C738 H73V 109.5 . . ?
C740 C738 H73W 109.5 . . ?
Si73 C739 H73Z 108.2 . . ?
Si73 C739 HA 108.2 . . ?
C738 C739 Si73 117(2) . . ?
C738 C739 H73Z 108.2 . . ?
C738 C739 HA 108.2 . . ?
H73Z C739 HA 107.3 . . ?
Si73 C740 H74A 107.7 . . ?
Si73 C740 H74B 107.7 . . ?
C738 C740 Si73 118.5(18) . . ?
C738 C740 H74A 107.7 . . ?
C738 C740 H74B 107.7 . . ?
H74A C740 H74B 107.1 . . ?
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
Sn1 Sn2 2.9664(13) . ?
Sn1 Sn4 2.9387(12) . ?
Sn1 Sn8 2.9995(13) . ?
Sn1 Sn10 2.9994(13) . ?
Sn1 Si1 2.646(3) . ?
Sn2 Sn3 2.8789(13) . ?
Sn2 Sn5 2.9521(13) . ?
Sn2 Sn10 3.1562(13) . ?
Sn2 K1 3.502(3) . ?
Sn3 Sn4 2.8886(13) . ?
Sn3 Sn6 2.8527(12) . ?
Sn3 Si3 2.612(4) . ?
Sn4 Sn7 2.9578(13) . ?
Sn4 Sn8 3.1747(13) . ?
Sn4 K2 3.5729(12) . ?
Sn5 Sn6 2.9320(13) . ?
Sn5 Sn9 2.9775(13) . ?
Sn5 Sn10 2.9988(12) . ?
Sn5 Si5 2.650(4) . ?
Sn6 Sn7 2.9258(13) . ?
Sn6 Sn9 3.2378(13) . ?
Sn6 K3 3.4572(9) . ?
Sn7 Sn8 2.9771(12) . ?
Sn7 Sn9 2.9635(13) . ?
Sn7 Si7 2.651(4) . ?
Sn8 Sn9 3.0386(13) . ?
Sn8 Sn10 3.0431(13) . ?
Sn8 K1 3.671(3) 4 ?
Sn9 Sn10 3.0399(12) . ?
Sn9 K1 3.728(3) 4 ?
Sn10 K1 3.875(4) 4 ?
K1 Sn8 3.671(3) 4_545 ?
K1 Sn9 3.728(3) 4_545 ?
K1 Sn10 3.875(4) 4_545 ?
K1 C112 3.536(14) 4_545 ?
K1 C738 3.354(18) 4_545 ?
K2 Sn4 3.5730(12) 2_655 ?
K2 C321 3.43(4) 2_655 ?
K2 C324 3.25(3) 2_655 ?
K2 C722 3.172(16) 2_655 ?
K3 Sn6 3.4572(9) 7 ?
K3 C523 3.163(13) 7 ?
K3 C713 3.223(17) 7 ?
Si1 Si11 2.356(5) . ?
Si1 Si12 2.347(6) . ?
Si1 Si13 2.348(5) . ?
Si3 Si31 2.348(6) . ?
Si3 Si32 2.336(6) . ?
Si3 Si33 2.343(6) . ?
Si5 Si51 2.355(5) . ?
Si5 Si52 2.356(5) . ?
Si5 Si53 2.349(5) . ?
Si7 Si71 2.358(5) . ?
Si7 Si72 2.353(5) . ?
Si7 Si73 2.356(6) . ?
Si11 C111 1.856(16) . ?
Si11 C112 1.866(14) . ?
Si11 C113 1.865(15) . ?
Si12 C122 1.83(2) . ?
Si12 C124 1.92(3) . ?
Si12 C126 1.79(5) . ?
Si12 C128 1.82(2) . ?
Si12 C130 1.99(5) . ?
Si13 C131 1.888(14) . ?
Si13 C132 1.862(14) . ?
Si13 C133 1.861(15) . ?
Si31 C311 1.890(18) . ?
Si31 C312 1.910(18) . ?
Si31 C313 1.901(18) . ?
Si31 C314 1.895(17) . ?
Si31 C315 1.894(17) . ?
Si31 C316 1.887(18) . ?
Si32 C321 2.03(4) . ?
Si32 C322 1.73(5) . ?
Si32 C323 1.862(16) . ?
Si32 C324 1.76(3) . ?
Si32 C325 2.02(4) . ?
Si33 C332 1.79(3) . ?
Si33 C334 1.84(2) . ?
Si33 C337 1.92(2) . ?
Si51 C511 1.891(14) . ?
Si51 C512 1.856(16) . ?
Si51 C513 1.896(14) . ?
Si52 C521 1.873(13) . ?
Si52 C522 1.874(14) . ?
Si52 C523 1.872(13) . ?
Si53 C531 1.863(18) . ?
Si53 C534 1.913(16) . ?
Si53 C536 1.851(14) . ?
Si71 C711 1.883(17) . ?
Si71 C712 1.863(15) . ?
Si71 C713 1.867(17) . ?
Si72 C721 1.846(17) . ?
Si72 C722 1.888(16) . ?
Si72 C723 1.872(18) . ?
Si73 C732 1.88(4) . ?
Si73 C733 1.73(3) . ?
Si73 C735 1.86(4) . ?
Si73 C737 1.97(4) . ?
Si73 C739 1.85(4) . ?
Si73 C740 1.86(3) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C121 C122 1.52(3) . ?
C122 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C123 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 C124 1.45(4) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C125 H12M 0.9800 . ?
C125 C126 1.54(2) . ?
C126 H12N 0.9900 . ?
C126 H12O 0.9900 . ?
C127 H12P 0.9800 . ?
C127 H12Q 0.9800 . ?
C127 H12R 0.9800 . ?
C127 C128 1.522(18) . ?
C128 H12S 0.9900 . ?
C128 H12T 0.9900 . ?
C129 H12U 0.9800 . ?
C129 H12V 0.9800 . ?
C129 H12W 0.9800 . ?
C129 C130 1.52(2) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C133 H13J 0.9800 . ?
C133 H13K 0.9800 . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
C314 H31J 0.9800 . ?
C314 H31K 0.9800 . ?
C314 H31L 0.9800 . ?
C315 H31M 0.9800 . ?
C315 H31N 0.9800 . ?
C315 H31O 0.9800 . ?
C316 H31P 0.9800 . ?
C316 H31Q 0.9800 . ?
C316 H31R 0.9800 . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C322 H32D 0.9800 . ?
C322 H32E 0.9800 . ?
C322 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C323 H32H 0.9800 . ?
C323 H32I 0.9800 . ?
C324 H32J 0.9800 . ?
C324 H32K 0.9800 . ?
C324 H32L 0.9800 . ?
C325 H32M 0.9800 . ?
C325 H32N 0.9800 . ?
C325 H32O 0.9800 . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C331 C332 1.476(18) . ?
C332 H33D 0.9900 . ?
C332 H33E 0.9900 . ?
C333 H33F 0.9800 . ?
C333 H33G 0.9800 . ?
C333 H33H 0.9800 . ?
C333 C334 1.530(19) . ?
C334 H33K 0.9900 . ?
C334 H33L 0.9900 . ?
C334 H33I 0.9900 . ?
C334 H33J 0.9900 . ?
C334 C335 1.554(19) . ?
C335 H33M 0.9800 . ?
C335 H33N 0.9800 . ?
C335 H33O 0.9800 . ?
C336 H33P 0.9800 . ?
C336 H33Q 0.9800 . ?
C336 H33R 0.9800 . ?
C336 C337 1.42(3) . ?
C337 H33S 0.9900 . ?
C337 H33T 0.9900 . ?
C511 H51A 0.9800 . ?
C511 H51B 0.9800 . ?
C511 H51C 0.9800 . ?
C512 H51D 0.9800 . ?
C512 H51E 0.9800 . ?
C512 H51F 0.9800 . ?
C513 H51G 0.9800 . ?
C513 H51H 0.9800 . ?
C513 H51I 0.9800 . ?
C521 H52A 0.9800 . ?
C521 H52B 0.9800 . ?
C521 H52C 0.9800 . ?
C522 H52D 0.9800 . ?
C522 H52E 0.9800 . ?
C522 H52F 0.9800 . ?
C523 H52G 0.9800 . ?
C523 H52H 0.9800 . ?
C523 H52I 0.9800 . ?
C531 H53C 0.9900 . ?
C531 H53D 0.9900 . ?
C531 H53A 0.9900 . ?
C531 H53B 0.9900 . ?
C531 C532 1.34(4) . ?
C531 C533 1.52(4) . ?
C532 H53E 0.9800 . ?
C532 H53F 0.9800 . ?
C532 H53G 0.9800 . ?
C533 H53H 0.9800 . ?
C533 H53I 0.9800 . ?
C533 H53J 0.9800 . ?
C534 H53K 0.9900 . ?
C534 H53L 0.9900 . ?
C534 C535 1.54(3) . ?
C535 H53M 0.9800 . ?
C535 H53N 0.9800 . ?
C535 H53O 0.9800 . ?
C536 H53P 0.9900 . ?
C536 H53Q 0.9900 . ?
C536 C537 1.521(19) . ?
C537 H53R 0.9800 . ?
C537 H53S 0.9800 . ?
C537 H53T 0.9800 . ?
C711 H71A 0.9800 . ?
C711 H71B 0.9800 . ?
C711 H71C 0.9800 . ?
C712 H71D 0.9800 . ?
C712 H71E 0.9800 . ?
C712 H71F 0.9800 . ?
C713 H71G 0.9800 . ?
C713 H71H 0.9800 . ?
C713 H71I 0.9800 . ?
C721 H72A 0.9800 . ?
C721 H72B 0.9800 . ?
C721 H72C 0.9800 . ?
C722 H72D 0.9800 . ?
C722 H72E 0.9800 . ?
C722 H72F 0.9800 . ?
C723 H72G 0.9800 . ?
C723 H72H 0.9800 . ?
C723 H72I 0.9800 . ?
C731 H73D 0.9800 . ?
C731 H73E 0.9800 . ?
C731 H73F 0.9800 . ?
C731 H73A 0.9800 . ?
C731 H73B 0.9800 . ?
C731 H73C 0.9800 . ?
C731 C732 1.480(19) . ?
C731 C733 1.517(19) . ?
C732 H73G 0.9900 . ?
C732 H73H 0.9900 . ?
C733 H73I 0.9900 . ?
C733 H73J 0.9900 . ?
C734 H73K 0.9800 . ?
C734 H73L 0.9800 . ?
C734 H73M 0.9800 . ?
C734 C735 1.537(19) . ?
C735 H73N 0.9900 . ?
C735 H73O 0.9900 . ?
C736 H73P 0.9800 . ?
C736 H73Q 0.9800 . ?
C736 H73R 0.9800 . ?
C736 C737 1.511(19) . ?
C737 H73S 0.9900 . ?
C737 H73T 0.9900 . ?
C738 H73U 0.9800 . ?
C738 H73V 0.9800 . ?
C738 H73W 0.9800 . ?
C738 H73X 0.9800 . ?
C738 H73Y 0.9800 . ?
C738 H 0.9800 . ?
C738 C739 1.548(18) . ?
C738 C740 1.502(18) . ?
C739 H73Z 0.9900 . ?
C739 HA 0.9900 . ?
C740 H74A 0.9900 . ?
C740 H74B 0.9900 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 0.483 0.000 1390 392 ' '
2 0.600 0.900 0.500 1391 391 ' '
