# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2099632'
loop_
_audit_author_name
_audit_author_address
'Claudio Schrenk'
;University Tuebingen
Germany
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H164 K2 O6 Si16 Sn10, C7 H8'
_chemical_formula_sum            'C74 H172 K2 O6 Si16 Sn10'
_chemical_formula_weight         2872.65
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.545(3)
_cell_length_b                   19.004(4)
_cell_length_c                   20.559(4)
_cell_angle_alpha                90.518(3)
_cell_angle_beta                 101.709(3)
_cell_angle_gamma                102.171(3)
_cell_volume                     6552(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.980
_cell_measurement_theta_min      2.196
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.560
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1432 before and 0.0615 after correction. The Ratio of minimum to maximum transmission is 0.7549. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2852
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            98404
_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         1.877
_diffrn_ambient_temperature      150.0
_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_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15024
_reflns_number_total             22437
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 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)'
_refine_diff_density_max         1.860
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         22437
_refine_ls_number_restraints     433
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.057
_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)+(0.0482P)²+24.0225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1332
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C320-C321 \\sim C321-C322 \\sim C322-C323 \\sim C323-C324 \\sim C324-C325
\\sim C325-C320
 with sigma of 0.02
 C320-C324 \\sim C320-C322 \\sim C325-C323 \\sim C321-C325 \\sim C322-C324
\\sim C321-C323
 with sigma of 0.04
 C319-C325 \\sim C319-C321
 with sigma of 0.04
 C327-C332 \\sim C332-C331 \\sim C331-C330 \\sim C330-C329 \\sim C329-C328
\\sim C328-C327
 with sigma of 0.02
 C327-C329 \\sim C327-C331 \\sim C328-C330 \\sim C332-C328 \\sim C331-C329
\\sim C332-C330
 with sigma of 0.04
 C326-C328 \\sim C326-C332
 with sigma of 0.04
 Si91-C916 \\sim Si91-C914 \\sim Si91-C913 \\sim Si91-C912 \\sim Si91-C915
\\sim Si91-C911
 with sigma of 0.02
3. Restrained planarity
 C319, C320, C321, C322, C323, C324, C325
 with sigma of 0.1
 C326, C327, C328, C329, C330, C331, C332
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C319 \\sim C320 \\sim C321 \\sim C322 \\sim C323 \\sim C324 \\sim C325: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C326 \\sim C327 \\sim C328 \\sim C329 \\sim C330 \\sim C331 \\sim C332: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C433 \\sim C439: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C623 \\sim C646: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C632 \\sim C651: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C436 \\sim C440: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C914) \\sim Ueq, Uanis(C911) \\sim Ueq, Uanis(C915) \\sim Ueq,
Uanis(C912) \\sim Ueq, Uanis(C916) \\sim Ueq, Uanis(C913) \\sim Ueq: with sigma
of 0.015 and sigma for terminal atoms of 0.03
Uanis(C646) \\sim Ueq, Uanis(C623) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C425) \\sim Ueq, Uanis(C423) \\sim Ueq, Uanis(C424) \\sim Ueq,
Uanis(C422) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C214) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C432) \\sim Ueq, Uanis(C437) \\sim Ueq, Uanis(C431) \\sim Ueq,
Uanis(C438) \\sim Ueq, Uanis(C440) \\sim Ueq, Uanis(C436) \\sim Ueq,
Uanis(C439) \\sim Ueq, Uanis(C433) \\sim Ueq, Uanis(C441) \\sim Ueq,
Uanis(C435) \\sim Ueq, Uanis(C442) \\sim Ueq, Uanis(C434) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C319, C320, C321, C322, C323, C324, C325
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C326, C327, C328, C329, C330, C331, C332
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C914)=Sof(H91J)=Sof(H91K)=Sof(H91L)=Sof(C915)=Sof(H91M)=Sof(H91N)=
 Sof(H91O)=Sof(C916)=Sof(H91P)=Sof(H91Q)=Sof(H91R)=1-FVAR(1)
 Sof(C911)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C912)=Sof(H91D)=Sof(H91E)=
 Sof(H91F)=Sof(C913)=Sof(H91G)=Sof(H91H)=Sof(H91I)=FVAR(1)
 Sof(C437)=Sof(H43P)=Sof(H43Q)=Sof(H43R)=Sof(C438)=Sof(H43S)=Sof(H43T)=
 Sof(H43U)=Sof(C439)=Sof(C440)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C441)=
 Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C442)=Sof(H44G)=Sof(H44H)=Sof(H44I)=1-FVAR(2)
 Sof(C431)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C432)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C433)=Sof(C434)=Sof(H43G)=Sof(H43H)=Sof(H43I)=Sof(C435)=
 Sof(H43J)=Sof(H43K)=Sof(H43L)=Sof(C436)=Sof(H43M)=Sof(H43N)=Sof(H43O)=FVAR(2)
 Sof(Si64)=Sof(Si65)=Sof(C641)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C642)=
 Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C643)=Sof(C644)=Sof(H64G)=Sof(H64H)=
 Sof(H64I)=Sof(C645)=Sof(H64J)=Sof(H64K)=Sof(H64L)=Sof(C646)=Sof(H64M)=
 Sof(H64N)=Sof(H64O)=Sof(C651)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(C652)=
 Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C653)=Sof(H65G)=Sof(H65H)=Sof(H65I)=1-FVAR(3)
 Sof(Si62)=Sof(Si63)=Sof(C621)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C622)=
 Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C623)=Sof(H62G)=Sof(H62H)=Sof(H62I)=
 Sof(C631)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C632)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(C633)=Sof(C634)=Sof(H63G)=Sof(H63H)=Sof(H63I)=Sof(C635)=
 Sof(H63J)=Sof(H63K)=Sof(H63L)=Sof(C636)=Sof(H63M)=Sof(H63N)=Sof(H63O)=FVAR(3)
 Sof(C424)=Sof(H42J)=Sof(H42K)=Sof(H42L)=Sof(C425)=Sof(H42M)=Sof(H42N)=
 Sof(H42O)=1-FVAR(4)
 Sof(C422)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C423)=Sof(H42G)=Sof(H42H)=
 Sof(H42I)=FVAR(4)
7.a Free rotating group:
 C319(C320,C321,C322,C323,C324,C325), C326(C327,C328,C329,C330,C331,C332)
7.b Secondary CH2 refined with riding coordinates:
 C302(H30A,H30B), C303(H30C,H30D), C305(H30E,H30F), C306(H30G,H30H), C308(H30I,
 H30J), C309(H30K,H30L), C311(H31A,H31B), C312(H31C,H31D), C314(H31E,H31F),
 C315(H31G,H31H), C317(H31I,H31J), C318(H31K,H31L)
7.c Me refined with riding coordinates:
 C211(H21A,H21B,H21C), C212(H21D,H21E,H21F), C214(H21G,H21H,H21I), C215(H21J,
 H21K,H21L), C216(H21M,H21N,H21O), C221(H22A,H22B,H22C), C222(H22D,H22E,H22F),
 C223(H22G,H22H,H22I), C231(H23A,H23B,H23C), C232(H23D,H23E,H23F), C233(H23G,
 H23H,H23I), C319(H31M,H31N,H31O), C411(H41A,H41B,H41C), C412(H41D,H41E,H41F),
 C413(H41G,H41H,H41I), C421(H42A,H42B,H42C), C422(H42D,H42E,H42F), C423(H42G,
 H42H,H42I), C424(H42J,H42K,H42L), C425(H42M,H42N,H42O), C431(H43A,H43B,H43C),
 C432(H43D,H43E,H43F), C434(H43G,H43H,H43I), C435(H43J,H43K,H43L), C436(H43M,
 H43N,H43O), C437(H43P,H43Q,H43R), C438(H43S,H43T,H43U), C440(H44A,H44B,H44C),
 C441(H44D,H44E,H44F), C442(H44G,H44H,H44I), C611(H61A,H61B,H61C), C612(H61D,
 H61E,H61F), C613(H61G,H61H,H61I), C621(H62A,H62B,H62C), C622(H62D,H62E,H62F),
 C623(H62G,H62H,H62I), C631(H63A,H63B,H63C), C632(H63D,H63E,H63F), C634(H63G,
 H63H,H63I), C635(H63J,H63K,H63L), C636(H63M,H63N,H63O), C641(H64A,H64B,H64C),
 C642(H64D,H64E,H64F), C644(H64G,H64H,H64I), C645(H64J,H64K,H64L), C646(H64M,
 H64N,H64O), C651(H65A,H65B,H65C), C652(H65D,H65E,H65F), C653(H65G,H65H,H65I),
 C911(H91A,H91B,H91C), C912(H91D,H91E,H91F), C913(H91G,H91H,H91I), C914(H91J,
 H91K,H91L), C915(H91M,H91N,H91O), C916(H91P,H91Q,H91R), C921(H92A,H92B,H92C),
 C922(H92D,H92E,H92F), C924(H92G,H92H,H92I), C925(H92J,H92K,H92L), C926(H92M,
 H92N,H92O), C931(H93A,H93B,H93C), C932(H93D,H93E,H93F), C933(H93G,H93H,H93I)
7.d Aromatic/amide H refined with riding coordinates:
 C321(H321), C322(H322), C323(H323), C324(H324), C325(H325), C328(H328),
 C329(H329), C330(H330), C331(H331), C332(H332)
7.e Idealised Me refined as rotating group:
 C326(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.54591(3) 0.86937(3) 0.11011(3) 0.03318(14) Uani 1 1 d . . . . .
Sn2 Sn 0.67259(3) 0.79647(3) 0.09476(3) 0.03384(14) Uani 1 1 d . . . . .
Sn3 Sn 0.72814(3) 0.75473(3) 0.23424(3) 0.03825(15) Uani 1 1 d . . . . .
Sn4 Sn 0.59825(3) 0.82568(3) 0.24225(3) 0.03270(14) Uani 1 1 d . . . . .
Sn5 Sn 0.46361(3) 0.71600(3) 0.26623(3) 0.03419(14) Uani 1 1 d . . . . .
Sn6 Sn 0.41298(3) 0.75402(3) 0.12708(3) 0.03217(13) Uani 1 1 d . . . . .
Sn7 Sn 0.50844(3) 0.71151(3) 0.03415(3) 0.03422(14) Uani 1 1 d . . . . .
Sn8 Sn 0.62813(3) 0.63879(3) 0.11953(3) 0.03397(14) Uani 1 1 d . . . . .
Sn9 Sn 0.59276(3) 0.64160(3) 0.25712(3) 0.03306(14) Uani 1 1 d . . . . .
Sn10 Sn 0.45782(3) 0.61052(3) 0.13840(3) 0.03382(14) Uani 1 1 d . . . . .
K1 K 0.5000 1.0000 0.0000 0.0418(6) Uani 1 2 d S T P . .
K2 K 0.5000 0.5000 0.0000 0.0874(12) Uani 1 2 d S T P . .
K3 K 0.11935(13) 0.69257(13) 0.32537(12) 0.0637(6) Uani 1 1 d . . . . .
Si2 Si 0.73524(13) 0.80932(11) -0.01511(11) 0.0324(5) Uani 1 1 d . . . . .
Si4 Si 0.64651(15) 0.93746(13) 0.32903(12) 0.0449(6) Uani 1 1 d . . . . .
Si6 Si 0.26807(14) 0.72939(13) 0.04773(12) 0.0408(6) Uani 1 1 d . . . . .
Si9 Si 0.60063(14) 0.51298(12) 0.30646(11) 0.0372(5) Uani 1 1 d . . . . .
Si21 Si 0.77038(14) 0.70202(12) -0.04340(12) 0.0396(6) Uani 1 1 d . . . . .
Si22 Si 0.84346(15) 0.90633(14) 0.02197(14) 0.0519(7) Uani 1 1 d . . . . .
Si23 Si 0.64675(14) 0.84915(12) -0.10179(11) 0.0360(5) Uani 1 1 d . . . . .
Si41 Si 0.6727(3) 0.88671(18) 0.43200(15) 0.0919(14) Uani 1 1 d . . . . .
Si42 Si 0.76392(19) 1.00576(18) 0.3035(2) 0.0843(11) Uani 1 1 d . . . . .
Si43 Si 0.54143(17) 0.99866(15) 0.31404(14) 0.0569(7) Uani 1 1 d . . . . .
Si61 Si 0.27125(14) 0.78672(12) -0.05289(12) 0.0376(5) Uani 1 1 d . . . . .
Si62 Si 0.2071(3) 0.8031(4) 0.1135(3) 0.0411(16) Uani 0.507(9) 1 d . . . A 1
Si63 Si 0.2047(4) 0.6103(4) 0.0381(4) 0.0359(17) Uani 0.507(9) 1 d . . . A 1
Si64 Si 0.1859(3) 0.7541(5) 0.1092(3) 0.051(2) Uani 0.493(9) 1 d . . . A 2
Si65 Si 0.2202(5) 0.6020(4) 0.0090(5) 0.045(2) Uani 0.493(9) 1 d . . . A 2
Si91 Si 0.7031(2) 0.54978(17) 0.40044(15) 0.0762(10) Uani 1 1 d D . . . .
Si92 Si 0.47609(19) 0.46802(15) 0.33642(14) 0.0572(7) Uani 1 1 d . . . . .
Si93 Si 0.64150(14) 0.43699(13) 0.23674(12) 0.0397(6) Uani 1 1 d . . . . .
O301 O -0.0154(6) 0.7471(7) 0.2678(6) 0.114(3) Uani 1 1 d . . . . .
O304 O -0.0036(5) 0.6086(6) 0.2283(5) 0.106(3) Uani 1 1 d . . . . .
O307 O 0.1202(7) 0.5488(6) 0.2956(5) 0.114(3) Uani 1 1 d . . . . .
O310 O 0.2614(5) 0.6543(7) 0.3587(5) 0.120(4) Uani 1 1 d . . . . .
O313 O 0.2541(6) 0.7907(7) 0.3975(4) 0.107(3) Uani 1 1 d . . . . .
O316 O 0.1213(6) 0.8440(6) 0.3345(5) 0.111(3) Uani 1 1 d . . . . .
C211 C 0.8278(5) 0.6694(5) 0.0334(5) 0.053(2) Uani 1 1 d . . . . .
H21A H 0.8778 0.7047 0.0499 0.079 Uiso 1 1 calc R . . . .
H21B H 0.7959 0.6633 0.0678 0.079 Uiso 1 1 calc R . . . .
H21C H 0.8398 0.6230 0.0228 0.079 Uiso 1 1 calc R . . . .
C212 C 0.6748(6) 0.6321(5) -0.0730(6) 0.062(3) Uani 1 1 d . . . . .
H21D H 0.6437 0.6479 -0.1132 0.094 Uiso 1 1 calc R . . . .
H21E H 0.6876 0.5860 -0.0831 0.094 Uiso 1 1 calc R . . . .
H21F H 0.6437 0.6263 -0.0381 0.094 Uiso 1 1 calc R . . . .
C213 C 0.8326(5) 0.7090(5) -0.1105(5) 0.049(2) Uani 1 1 d . . . . .
C214 C 0.7965(9) 0.7427(9) -0.1708(6) 0.110(5) Uani 1 1 d . U . . .
H21G H 0.7422 0.7152 -0.1884 0.165 Uiso 1 1 calc R . . . .
H21H H 0.7949 0.7924 -0.1590 0.165 Uiso 1 1 calc R . . . .
H21I H 0.8287 0.7428 -0.2046 0.165 Uiso 1 1 calc R . . . .
C215 C 0.9162(7) 0.7520(8) -0.0840(7) 0.119(6) Uani 1 1 d . . . . .
H21J H 0.9405 0.7303 -0.0443 0.178 Uiso 1 1 calc R . . . .
H21K H 0.9480 0.7521 -0.1181 0.178 Uiso 1 1 calc R . . . .
H21L H 0.9143 0.8017 -0.0725 0.178 Uiso 1 1 calc R . . . .
C216 C 0.8388(9) 0.6342(7) -0.1342(7) 0.107(5) Uani 1 1 d . . . . .
H21M H 0.8623 0.6094 -0.0961 0.160 Uiso 1 1 calc R . . . .
H21N H 0.7854 0.6061 -0.1543 0.160 Uiso 1 1 calc R . . . .
H21O H 0.8725 0.6391 -0.1672 0.160 Uiso 1 1 calc R . . . .
C221 C 0.9176(6) 0.8781(6) 0.0901(6) 0.079(4) Uani 1 1 d . . . . .
H22A H 0.8905 0.8568 0.1248 0.119 Uiso 1 1 calc R . . . .
H22B H 0.9418 0.8424 0.0719 0.119 Uiso 1 1 calc R . . . .
H22C H 0.9592 0.9203 0.1092 0.119 Uiso 1 1 calc R . . . .
C222 C 0.8088(7) 0.9807(5) 0.0589(7) 0.086(4) Uani 1 1 d . . . . .
H22D H 0.7805 0.9621 0.0938 0.128 Uiso 1 1 calc R . . . .
H22E H 0.8549 1.0192 0.0782 0.128 Uiso 1 1 calc R . . . .
H22F H 0.7728 1.0000 0.0242 0.128 Uiso 1 1 calc R . . . .
C223 C 0.8961(8) 0.9465(7) -0.0432(6) 0.101(5) Uani 1 1 d . . . . .
H22G H 0.9156 0.9093 -0.0642 0.151 Uiso 1 1 calc R . . . .
H22H H 0.8592 0.9661 -0.0768 0.151 Uiso 1 1 calc R . . . .
H22I H 0.9413 0.9853 -0.0228 0.151 Uiso 1 1 calc R . . . .
C231 C 0.6934(6) 0.8930(5) -0.1701(5) 0.058(3) Uani 1 1 d . . . . .
H23A H 0.7387 0.9322 -0.1509 0.087 Uiso 1 1 calc R . . . .
H23B H 0.7121 0.8571 -0.1938 0.087 Uiso 1 1 calc R . . . .
H23C H 0.6538 0.9123 -0.2013 0.087 Uiso 1 1 calc R . . . .
C232 C 0.6026(6) 0.9190(5) -0.0665(5) 0.058(3) Uani 1 1 d . . . . .
H23D H 0.6455 0.9587 -0.0443 0.087 Uiso 1 1 calc R . . . .
H23E H 0.5676 0.9374 -0.1026 0.087 Uiso 1 1 calc R . . . .
H23F H 0.5717 0.8972 -0.0343 0.087 Uiso 1 1 calc R . . . .
C233 C 0.5620(6) 0.7758(5) -0.1430(5) 0.059(3) Uani 1 1 d . . . . .
H23G H 0.5827 0.7381 -0.1622 0.088 Uiso 1 1 calc R . . . .
H23H H 0.5314 0.7551 -0.1102 0.088 Uiso 1 1 calc R . . . .
H23I H 0.5273 0.7954 -0.1785 0.088 Uiso 1 1 calc R . . . .
C302 C -0.0592(7) 0.7112(8) 0.2094(8) 0.100(5) Uani 1 1 d . . . . .
H30A H -0.0311 0.7246 0.1727 0.120 Uiso 1 1 calc R . . . .
H30B H -0.1119 0.7242 0.1981 0.120 Uiso 1 1 calc R . . . .
C303 C -0.0692(8) 0.6336(8) 0.2187(8) 0.118(6) Uani 1 1 d . . . . .
H30C H -0.0945 0.6224 0.2573 0.141 Uiso 1 1 calc R . . . .
H30D H -0.1065 0.6075 0.1790 0.141 Uiso 1 1 calc R . . . .
C305 C -0.0160(8) 0.5350(7) 0.2370(7) 0.093(4) Uani 1 1 d . . . . .
H30E H -0.0544 0.5076 0.1984 0.112 Uiso 1 1 calc R . . . .
H30F H -0.0365 0.5231 0.2779 0.112 Uiso 1 1 calc R . . . .
C306 C 0.0628(8) 0.5188(10) 0.2424(7) 0.133(7) Uani 1 1 d . . . . .
H30G H 0.0566 0.4658 0.2430 0.159 Uiso 1 1 calc R . . . .
H30H H 0.0822 0.5342 0.2017 0.159 Uiso 1 1 calc R . . . .
C308 C 0.1945(8) 0.5391(9) 0.3025(9) 0.126(7) Uani 1 1 d . . . . .
H30I H 0.2120 0.5526 0.2606 0.152 Uiso 1 1 calc R . . . .
H30J H 0.1919 0.4868 0.3059 0.152 Uiso 1 1 calc R . . . .
C309 C 0.2558(11) 0.5750(9) 0.3555(9) 0.133(7) Uani 1 1 d . . . . .
H30K H 0.3074 0.5655 0.3498 0.160 Uiso 1 1 calc R . . . .
H30L H 0.2453 0.5554 0.3980 0.160 Uiso 1 1 calc R . . . .
C311 C 0.3193(8) 0.6870(12) 0.4072(7) 0.126(7) Uani 1 1 d . . . . .
H31A H 0.3702 0.6738 0.4043 0.151 Uiso 1 1 calc R . . . .
H31B H 0.3069 0.6740 0.4511 0.151 Uiso 1 1 calc R . . . .
C312 C 0.3243(8) 0.7667(11) 0.3976(8) 0.119(6) Uani 1 1 d . . . . .
H31C H 0.3668 0.7942 0.4335 0.143 Uiso 1 1 calc R . . . .
H31D H 0.3406 0.7781 0.3549 0.143 Uiso 1 1 calc R . . . .
C314 C 0.2568(9) 0.8603(9) 0.3876(8) 0.116(6) Uani 1 1 d . . . . .
H31E H 0.2723 0.8719 0.3446 0.139 Uiso 1 1 calc R . . . .
H31F H 0.2980 0.8898 0.4233 0.139 Uiso 1 1 calc R . . . .
C315 C 0.1756(8) 0.8800(9) 0.3871(7) 0.106(5) Uani 1 1 d . . . . .
H31G H 0.1582 0.8664 0.4290 0.128 Uiso 1 1 calc R . . . .
H31H H 0.1806 0.9326 0.3835 0.128 Uiso 1 1 calc R . . . .
C317 C 0.0471(9) 0.8523(11) 0.3291(10) 0.151(8) Uani 1 1 d . . . . .
H31I H 0.0482 0.9045 0.3328 0.181 Uiso 1 1 calc R . . . .
H31J H 0.0263 0.8300 0.3672 0.181 Uiso 1 1 calc R . . . .
C318 C -0.0084(9) 0.8216(9) 0.2678(10) 0.130(6) Uani 1 1 d . . . . .
H31K H -0.0610 0.8336 0.2661 0.156 Uiso 1 1 calc R . . . .
H31L H 0.0121 0.8410 0.2287 0.156 Uiso 1 1 calc R . . . .
C319 C 0.2083(9) 0.7447(11) 0.5631(7) 0.284(13) Uani 1 1 d D U . . .
H31M H 0.2482 0.7151 0.5736 0.426 Uiso 1 1 calc R . . . .
H31N H 0.2310 0.7888 0.5432 0.426 Uiso 1 1 calc R . . . .
H31O H 0.1926 0.7575 0.6040 0.426 Uiso 1 1 calc R . . . .
C320 C 0.1362(6) 0.7029(8) 0.5148(5) 0.202(8) Uani 1 1 d DG U . . .
C321 C 0.0704(8) 0.7327(7) 0.4917(7) 0.215(8) Uani 1 1 d DG U . . .
H321 H 0.0713 0.7804 0.5066 0.258 Uiso 1 1 calc R . . . .
C322 C 0.0040(6) 0.6948(10) 0.4478(7) 0.213(8) Uani 1 1 d DG U . . .
H322 H -0.0402 0.7163 0.4327 0.255 Uiso 1 1 calc R . . . .
C323 C 0.0021(6) 0.6250(10) 0.4259(5) 0.197(8) Uani 1 1 d DG U . . .
H323 H -0.0435 0.5984 0.3958 0.236 Uiso 1 1 calc R . . . .
C324 C 0.0670(9) 0.5945(7) 0.4481(6) 0.209(8) Uani 1 1 d DG U . . .
H324 H 0.0659 0.5468 0.4330 0.250 Uiso 1 1 calc R . . . .
C325 C 0.1332(7) 0.6328(8) 0.4922(6) 0.204(8) Uani 1 1 d DG U . . .
H325 H 0.1773 0.6111 0.5073 0.245 Uiso 1 1 calc R . . . .
C411 C 0.7493(14) 0.8307(10) 0.4305(8) 0.199(12) Uani 1 1 d . . . . .
H41A H 0.7977 0.8612 0.4209 0.298 Uiso 1 1 calc R . . . .
H41B H 0.7620 0.8101 0.4739 0.298 Uiso 1 1 calc R . . . .
H41C H 0.7278 0.7917 0.3960 0.298 Uiso 1 1 calc R . . . .
C412 C 0.5822(13) 0.8290(8) 0.4501(7) 0.168(10) Uani 1 1 d . . . . .
H41D H 0.5422 0.8578 0.4509 0.253 Uiso 1 1 calc R . . . .
H41E H 0.5610 0.7900 0.4155 0.253 Uiso 1 1 calc R . . . .
H41F H 0.5952 0.8085 0.4935 0.253 Uiso 1 1 calc R . . . .
C413 C 0.7163(10) 0.9546(7) 0.5045(6) 0.130(7) Uani 1 1 d . . . . .
H41G H 0.7648 0.9864 0.4965 0.195 Uiso 1 1 calc R . . . .
H41H H 0.6773 0.9834 0.5095 0.195 Uiso 1 1 calc R . . . .
H41I H 0.7292 0.9293 0.5453 0.195 Uiso 1 1 calc R . . . .
C421 C 0.8154(8) 1.0816(7) 0.3643(8) 0.125(6) Uani 1 1 d . . . . .
H42A H 0.8029 1.0705 0.4079 0.187 Uiso 1 1 calc R . . . .
H42B H 0.8731 1.0893 0.3677 0.187 Uiso 1 1 calc R . . . .
H42C H 0.7975 1.1255 0.3495 0.187 Uiso 1 1 calc R . . . .
C422 C 0.7344(12) 1.0558(11) 0.2221(10) 0.101(7) Uani 0.70(2) 1 d . U . B 1
H42D H 0.6972 1.0857 0.2287 0.151 Uiso 0.70(2) 1 calc R . . B 1
H42E H 0.7824 1.0864 0.2118 0.151 Uiso 0.70(2) 1 calc R . . B 1
H42F H 0.7090 1.0202 0.1851 0.151 Uiso 0.70(2) 1 calc R . . B 1
C423 C 0.8323(10) 0.9534(9) 0.2831(12) 0.089(7) Uani 0.70(2) 1 d . U . B 1
H42G H 0.8028 0.9138 0.2509 0.133 Uiso 0.70(2) 1 calc R . . B 1
H42H H 0.8731 0.9845 0.2639 0.133 Uiso 0.70(2) 1 calc R . . B 1
H42I H 0.8579 0.9336 0.3236 0.133 Uiso 0.70(2) 1 calc R . . B 1
C424 C 0.771(3) 1.005(3) 0.224(2) 0.104(18) Uani 0.30(2) 1 d . U . B 2
H42J H 0.7386 0.9595 0.2018 0.157 Uiso 0.30(2) 1 calc R . . B 2
H42K H 0.7508 1.0454 0.2033 0.157 Uiso 0.30(2) 1 calc R . . B 2
H42L H 0.8265 1.0093 0.2215 0.157 Uiso 0.30(2) 1 calc R . . B 2
C425 C 0.844(3) 0.946(3) 0.347(3) 0.111(19) Uani 0.30(2) 1 d . U . B 2
H42M H 0.8440 0.9435 0.3941 0.166 Uiso 0.30(2) 1 calc R . . B 2
H42N H 0.8282 0.8972 0.3254 0.166 Uiso 0.30(2) 1 calc R . . B 2
H42O H 0.8972 0.9688 0.3405 0.166 Uiso 0.30(2) 1 calc R . . B 2
C431 C 0.5024(13) 1.0096(12) 0.2280(9) 0.070(6) Uani 0.579(15) 1 d . U . C 1
H43A H 0.4940 0.9637 0.2026 0.104 Uiso 0.579(15) 1 calc R . . C 1
H43B H 0.4515 1.0246 0.2235 0.104 Uiso 0.579(15) 1 calc R . . C 1
H43C H 0.5404 1.0464 0.2109 0.104 Uiso 0.579(15) 1 calc R . . C 1
C432 C 0.4570(13) 0.9294(12) 0.3443(13) 0.087(7) Uani 0.579(15) 1 d . U . C 1
H43D H 0.4750 0.9212 0.3914 0.131 Uiso 0.579(15) 1 calc R . . C 1
H43E H 0.4088 0.9489 0.3386 0.131 Uiso 0.579(15) 1 calc R . . C 1
H43F H 0.4453 0.8837 0.3180 0.131 Uiso 0.579(15) 1 calc R . . C 1
C433 C 0.5587(14) 1.0864(15) 0.3652(13) 0.051(5) Uani 0.579(15) 1 d . U . C 1
C434 C 0.6044(13) 1.1459(10) 0.3288(11) 0.082(7) Uani 0.579(15) 1 d . U . C 1
H43G H 0.5754 1.1454 0.2827 0.123 Uiso 0.579(15) 1 calc R . . C 1
H43H H 0.6093 1.1929 0.3512 0.123 Uiso 0.579(15) 1 calc R . . C 1
H43I H 0.6576 1.1373 0.3293 0.123 Uiso 0.579(15) 1 calc R . . C 1
C435 C 0.6021(15) 1.0862(13) 0.4358(10) 0.082(7) Uani 0.579(15) 1 d . U . C 1
H43J H 0.5724 1.0481 0.4585 0.123 Uiso 0.579(15) 1 calc R . . C 1
H43K H 0.6554 1.0775 0.4366 0.123 Uiso 0.579(15) 1 calc R . . C 1
H43L H 0.6070 1.1330 0.4585 0.123 Uiso 0.579(15) 1 calc R . . C 1
C436 C 0.472(2) 1.1046(18) 0.3630(16) 0.074(8) Uani 0.579(15) 1 d . U . C 1
H43M H 0.4440 1.1046 0.3166 0.110 Uiso 0.579(15) 1 calc R . . C 1
H43N H 0.4406 1.0681 0.3861 0.110 Uiso 0.579(15) 1 calc R . . C 1
H43O H 0.4788 1.1522 0.3849 0.110 Uiso 0.579(15) 1 calc R . . C 1
C437 C 0.4441(16) 0.9434(15) 0.2872(17) 0.082(9) Uani 0.421(15) 1 d . U . C 2
H43P H 0.4462 0.9045 0.2565 0.123 Uiso 0.421(15) 1 calc R . . C 2
H43Q H 0.4246 0.9228 0.3258 0.123 Uiso 0.421(15) 1 calc R . . C 2
H43R H 0.4080 0.9727 0.2645 0.123 Uiso 0.421(15) 1 calc R . . C 2
C438 C 0.559(2) 1.0577(18) 0.2319(14) 0.092(10) Uani 0.421(15) 1 d . U . C 2
H43S H 0.6123 1.0901 0.2421 0.138 Uiso 0.421(15) 1 calc R . . C 2
H43T H 0.5562 1.0248 0.1940 0.138 Uiso 0.421(15) 1 calc R . . C 2
H43U H 0.5185 1.0862 0.2207 0.138 Uiso 0.421(15) 1 calc R . . C 2
C439 C 0.537(2) 1.074(2) 0.3734(19) 0.052(6) Uani 0.421(15) 1 d . U . C 2
C440 C 0.486(3) 1.122(2) 0.347(2) 0.074(10) Uani 0.421(15) 1 d . U . C 2
H44A H 0.5019 1.1435 0.3071 0.111 Uiso 0.421(15) 1 calc R . . C 2
H44B H 0.4304 1.0950 0.3349 0.111 Uiso 0.421(15) 1 calc R . . C 2
H44C H 0.4903 1.1605 0.3804 0.111 Uiso 0.421(15) 1 calc R . . C 2
C441 C 0.6274(18) 1.1237(16) 0.3999(16) 0.079(9) Uani 0.421(15) 1 d . U . C 2
H44D H 0.6638 1.0927 0.4182 0.119 Uiso 0.421(15) 1 calc R . . C 2
H44E H 0.6458 1.1489 0.3627 0.119 Uiso 0.421(15) 1 calc R . . C 2
H44F H 0.6263 1.1590 0.4346 0.119 Uiso 0.421(15) 1 calc R . . C 2
C442 C 0.519(2) 1.0361(16) 0.4361(14) 0.090(10) Uani 0.421(15) 1 d . U . C 2
H44G H 0.5572 1.0050 0.4500 0.135 Uiso 0.421(15) 1 calc R . . C 2
H44H H 0.5249 1.0723 0.4719 0.135 Uiso 0.421(15) 1 calc R . . C 2
H44I H 0.4649 1.0068 0.4263 0.135 Uiso 0.421(15) 1 calc R . . C 2
C611 C 0.1731(6) 0.8074(6) -0.0938(5) 0.063(3) Uani 1 1 d . . . . .
H61A H 0.1555 0.8367 -0.0627 0.095 Uiso 1 1 calc R . . . .
H61B H 0.1794 0.8341 -0.1336 0.095 Uiso 1 1 calc R . . . .
H61C H 0.1334 0.7623 -0.1064 0.095 Uiso 1 1 calc R . . . .
C612 C 0.3015(6) 0.7314(5) -0.1140(4) 0.060(3) Uani 1 1 d . . . . .
H61D H 0.3527 0.7197 -0.0941 0.090 Uiso 1 1 calc R . . . .
H61E H 0.2609 0.6868 -0.1265 0.090 Uiso 1 1 calc R . . . .
H61F H 0.3069 0.7586 -0.1537 0.090 Uiso 1 1 calc R . . . .
C613 C 0.3477(5) 0.8743(4) -0.0391(4) 0.045(2) Uani 1 1 d . . . . .
H61G H 0.3348 0.9060 -0.0070 0.067 Uiso 1 1 calc R . . . .
H61H H 0.4007 0.8647 -0.0217 0.067 Uiso 1 1 calc R . . . .
H61I H 0.3476 0.8977 -0.0814 0.067 Uiso 1 1 calc R . . . .
C621 C 0.1088(13) 0.8227(13) 0.0741(11) 0.074(7) Uani 0.507(9) 1 d . . . A 1
H62A H 0.0691 0.7773 0.0625 0.111 Uiso 0.507(9) 1 calc R . . A 1
H62B H 0.0917 0.8522 0.1053 0.111 Uiso 0.507(9) 1 calc R . . A 1
H62C H 0.1138 0.8487 0.0337 0.111 Uiso 0.507(9) 1 calc R . . A 1
C622 C 0.1922(12) 0.7586(13) 0.1934(9) 0.058(6) Uani 0.507(9) 1 d . . . A 1
H62D H 0.1561 0.7112 0.1828 0.086 Uiso 0.507(9) 1 calc R . . A 1
H62E H 0.2437 0.7529 0.2193 0.086 Uiso 0.507(9) 1 calc R . . A 1
H62F H 0.1690 0.7888 0.2194 0.086 Uiso 0.507(9) 1 calc R . . A 1
C623 C 0.2753(17) 0.8931(14) 0.1325(13) 0.066(7) Uani 0.507(9) 1 d . U . A 1
H62G H 0.3288 0.8872 0.1536 0.099 Uiso 0.507(9) 1 calc R . . A 1
H62H H 0.2776 0.9180 0.0912 0.099 Uiso 0.507(9) 1 calc R . . A 1
H62I H 0.2556 0.9215 0.1628 0.099 Uiso 0.507(9) 1 calc R . . A 1
C631 C 0.2195(11) 0.5744(13) 0.1253(12) 0.066(7) Uani 0.507(9) 1 d . . . A 1
H63A H 0.1914 0.5980 0.1526 0.099 Uiso 0.507(9) 1 calc R . . A 1
H63B H 0.1983 0.5222 0.1223 0.099 Uiso 0.507(9) 1 calc R . . A 1
H63C H 0.2765 0.5847 0.1457 0.099 Uiso 0.507(9) 1 calc R . . A 1
C632 C 0.2588(12) 0.5643(12) -0.0116(12) 0.040(5) Uani 0.507(9) 1 d . U . A 1
H63D H 0.3160 0.5763 0.0085 0.059 Uiso 0.507(9) 1 calc R . . A 1
H63E H 0.2389 0.5121 -0.0123 0.059 Uiso 0.507(9) 1 calc R . . A 1
H63F H 0.2503 0.5804 -0.0571 0.059 Uiso 0.507(9) 1 calc R . . A 1
C633 C 0.0942(10) 0.5850(9) -0.0033(9) 0.042(5) Uani 0.507(9) 1 d . . . A 1
C634 C 0.0792(13) 0.6180(13) -0.0696(11) 0.078(8) Uani 0.507(9) 1 d . . . A 1
H63G H 0.1125 0.6030 -0.0977 0.118 Uiso 0.507(9) 1 calc R . . A 1
H63H H 0.0229 0.6019 -0.0913 0.118 Uiso 0.507(9) 1 calc R . . A 1
H63I H 0.0925 0.6707 -0.0630 0.118 Uiso 0.507(9) 1 calc R . . A 1
C635 C 0.0429(12) 0.6077(13) 0.0414(12) 0.078(7) Uani 0.507(9) 1 d . . . A 1
H63J H 0.0533 0.5858 0.0843 0.116 Uiso 0.507(9) 1 calc R . . A 1
H63K H 0.0560 0.6603 0.0483 0.116 Uiso 0.507(9) 1 calc R . . A 1
H63L H -0.0136 0.5915 0.0201 0.116 Uiso 0.507(9) 1 calc R . . A 1
C636 C 0.0700(11) 0.5026(10) -0.0158(12) 0.076(7) Uani 0.507(9) 1 d . . . A 1
H63M H 0.0792 0.4795 0.0267 0.113 Uiso 0.507(9) 1 calc R . . A 1
H63N H 0.0134 0.4886 -0.0372 0.113 Uiso 0.507(9) 1 calc R . . A 1
H63O H 0.1020 0.4871 -0.0448 0.113 Uiso 0.507(9) 1 calc R . . A 1
C641 C 0.0781(11) 0.7223(16) 0.0642(12) 0.093(9) Uani 0.493(9) 1 d . . . A 2
H64A H 0.0691 0.7466 0.0224 0.139 Uiso 0.493(9) 1 calc R . . A 2
H64B H 0.0665 0.6701 0.0547 0.139 Uiso 0.493(9) 1 calc R . . A 2
H64C H 0.0430 0.7339 0.0923 0.139 Uiso 0.493(9) 1 calc R . . A 2
C642 C 0.1997(17) 0.7059(15) 0.1887(11) 0.082(8) Uani 0.493(9) 1 d . . . A 2
H64D H 0.2551 0.7213 0.2132 0.123 Uiso 0.493(9) 1 calc R . . A 2
H64E H 0.1639 0.7176 0.2161 0.123 Uiso 0.493(9) 1 calc R . . A 2
H64F H 0.1874 0.6538 0.1785 0.123 Uiso 0.493(9) 1 calc R . . A 2
C643 C 0.2065(13) 0.8543(15) 0.1351(11) 0.061(6) Uani 0.493(9) 1 d . . . A 2
C644 C 0.1497(16) 0.8688(17) 0.1793(14) 0.111(11) Uani 0.493(9) 1 d . . . A 2
H64G H 0.0944 0.8487 0.1567 0.167 Uiso 0.493(9) 1 calc R . . A 2
H64H H 0.1614 0.8461 0.2217 0.167 Uiso 0.493(9) 1 calc R . . A 2
H64I H 0.1570 0.9209 0.1876 0.167 Uiso 0.493(9) 1 calc R . . A 2
C645 C 0.187(2) 0.8950(16) 0.0708(13) 0.126(14) Uani 0.493(9) 1 d . . . A 2
H64J H 0.1327 0.8740 0.0467 0.188 Uiso 0.493(9) 1 calc R . . A 2
H64K H 0.1916 0.9460 0.0827 0.188 Uiso 0.493(9) 1 calc R . . A 2
H64L H 0.2248 0.8908 0.0425 0.188 Uiso 0.493(9) 1 calc R . . A 2
C646 C 0.2868(19) 0.8850(17) 0.1709(15) 0.086(8) Uani 0.493(9) 1 d . U . A 2
H64M H 0.3249 0.8769 0.1443 0.128 Uiso 0.493(9) 1 calc R . . A 2
H64N H 0.2927 0.9370 0.1792 0.128 Uiso 0.493(9) 1 calc R . . A 2
H64O H 0.2971 0.8622 0.2133 0.128 Uiso 0.493(9) 1 calc R . . A 2
C651 C 0.2935(13) 0.5603(14) -0.0236(13) 0.048(6) Uani 0.493(9) 1 d . U . A 2
H65A H 0.3419 0.5643 0.0111 0.072 Uiso 0.493(9) 1 calc R . . A 2
H65B H 0.2699 0.5093 -0.0363 0.072 Uiso 0.493(9) 1 calc R . . A 2
H65C H 0.3070 0.5853 -0.0625 0.072 Uiso 0.493(9) 1 calc R . . A 2
C652 C 0.1875(14) 0.5487(12) 0.0807(14) 0.075(8) Uani 0.493(9) 1 d . . . A 2
H65D H 0.1491 0.5707 0.0977 0.112 Uiso 0.493(9) 1 calc R . . A 2
H65E H 0.1624 0.4988 0.0648 0.112 Uiso 0.493(9) 1 calc R . . A 2
H65F H 0.2341 0.5493 0.1165 0.112 Uiso 0.493(9) 1 calc R . . A 2
C653 C 0.1274(14) 0.5932(12) -0.0594(14) 0.072(7) Uani 0.493(9) 1 d . . . A 2
H65G H 0.0882 0.6149 -0.0433 0.109 Uiso 0.493(9) 1 calc R . . A 2
H65H H 0.1416 0.6182 -0.0982 0.109 Uiso 0.493(9) 1 calc R . . A 2
H65I H 0.1045 0.5421 -0.0720 0.109 Uiso 0.493(9) 1 calc R . . A 2
C911 C 0.6917(16) 0.6368(10) 0.4382(10) 0.114(9) Uani 0.588(15) 1 d D U . D 1
H91A H 0.6381 0.6305 0.4474 0.172 Uiso 0.588(15) 1 calc R . . D 1
H91B H 0.7315 0.6500 0.4797 0.172 Uiso 0.588(15) 1 calc R . . D 1
H91C H 0.6995 0.6750 0.4070 0.172 Uiso 0.588(15) 1 calc R . . D 1
C912 C 0.8018(9) 0.5570(17) 0.3816(11) 0.116(10) Uani 0.588(15) 1 d D U . D 1
H91D H 0.8052 0.5108 0.3621 0.175 Uiso 0.588(15) 1 calc R . . D 1
H91E H 0.8106 0.5946 0.3499 0.175 Uiso 0.588(15) 1 calc R . . D 1
H91F H 0.8426 0.5696 0.4226 0.175 Uiso 0.588(15) 1 calc R . . D 1
C913 C 0.6930(11) 0.4882(10) 0.4716(7) 0.071(6) Uani 0.588(15) 1 d D U . D 1
H91G H 0.6401 0.4842 0.4819 0.106 Uiso 0.588(15) 1 calc R . . D 1
H91H H 0.6995 0.4404 0.4588 0.106 Uiso 0.588(15) 1 calc R . . D 1
H91I H 0.7341 0.5083 0.5109 0.106 Uiso 0.588(15) 1 calc R . . D 1
C914 C 0.686(2) 0.588(2) 0.4778(14) 0.120(14) Uani 0.412(15) 1 d D U . D 2
H91J H 0.6433 0.5542 0.4930 0.181 Uiso 0.412(15) 1 calc R . . D 2
H91K H 0.7350 0.5951 0.5122 0.181 Uiso 0.412(15) 1 calc R . . D 2
H91L H 0.6704 0.6339 0.4694 0.181 Uiso 0.412(15) 1 calc R . . D 2
C915 C 0.7861(12) 0.6197(15) 0.3775(15) 0.080(9) Uani 0.412(15) 1 d D U . D 2
H91M H 0.7987 0.6033 0.3364 0.121 Uiso 0.412(15) 1 calc R . . D 2
H91N H 0.7689 0.6654 0.3708 0.121 Uiso 0.412(15) 1 calc R . . D 2
H91O H 0.8335 0.6267 0.4135 0.121 Uiso 0.412(15) 1 calc R . . D 2
C916 C 0.7650(18) 0.4794(14) 0.4240(17) 0.103(12) Uani 0.412(15) 1 d D U . D 2
H91P H 0.7750 0.4584 0.3837 0.154 Uiso 0.412(15) 1 calc R . . D 2
H91Q H 0.8160 0.5022 0.4532 0.154 Uiso 0.412(15) 1 calc R . . D 2
H91R H 0.7360 0.4414 0.4473 0.154 Uiso 0.412(15) 1 calc R . . D 2
C921 C 0.4720(6) 0.5304(6) 0.4064(5) 0.062(3) Uani 1 1 d . . . . .
H92A H 0.4832 0.5803 0.3932 0.093 Uiso 1 1 calc R . . . .
H92B H 0.4187 0.5186 0.4167 0.093 Uiso 1 1 calc R . . . .
H92C H 0.5118 0.5247 0.4458 0.093 Uiso 1 1 calc R . . . .
C922 C 0.3906(6) 0.4736(6) 0.2637(5) 0.064(3) Uani 1 1 d . . . . .
H92D H 0.3916 0.4414 0.2265 0.095 Uiso 1 1 calc R . . . .
H92E H 0.3397 0.4590 0.2777 0.095 Uiso 1 1 calc R . . . .
H92F H 0.3968 0.5233 0.2496 0.095 Uiso 1 1 calc R . . . .
C923 C 0.4544(8) 0.3703(6) 0.3608(6) 0.081(4) Uani 1 1 d . . . . .
C924 C 0.5275(10) 0.3585(8) 0.4145(6) 0.115(5) Uani 1 1 d . . . . .
H92G H 0.5351 0.3911 0.4536 0.172 Uiso 1 1 calc R . . . .
H92H H 0.5176 0.3085 0.4276 0.172 Uiso 1 1 calc R . . . .
H92I H 0.5756 0.3686 0.3958 0.172 Uiso 1 1 calc R . . . .
C925 C 0.4400(8) 0.3210(6) 0.2991(6) 0.088(4) Uani 1 1 d . . . . .
H92J H 0.4884 0.3290 0.2808 0.131 Uiso 1 1 calc R . . . .
H92K H 0.4266 0.2707 0.3108 0.131 Uiso 1 1 calc R . . . .
H92L H 0.3959 0.3315 0.2658 0.131 Uiso 1 1 calc R . . . .
C926 C 0.3784(9) 0.3578(7) 0.3899(8) 0.126(6) Uani 1 1 d . . . . .
H92M H 0.3877 0.3897 0.4297 0.190 Uiso 1 1 calc R . . . .
H92N H 0.3341 0.3683 0.3567 0.190 Uiso 1 1 calc R . . . .
H92O H 0.3649 0.3075 0.4016 0.190 Uiso 1 1 calc R . . . .
C931 C 0.6582(6) 0.3507(5) 0.2755(5) 0.062(3) Uani 1 1 d . . . . .
H93A H 0.6981 0.3619 0.3172 0.093 Uiso 1 1 calc R . . . .
H93B H 0.6079 0.3232 0.2846 0.093 Uiso 1 1 calc R . . . .
H93C H 0.6772 0.3221 0.2448 0.093 Uiso 1 1 calc R . . . .
C932 C 0.5660(6) 0.4177(5) 0.1574(5) 0.054(2) Uani 1 1 d . . . . .
H93D H 0.5581 0.4632 0.1380 0.081 Uiso 1 1 calc R . . . .
H93E H 0.5847 0.3893 0.1263 0.081 Uiso 1 1 calc R . . . .
H93F H 0.5155 0.3904 0.1661 0.081 Uiso 1 1 calc R . . . .
C933 C 0.7388(5) 0.4834(5) 0.2156(5) 0.058(3) Uani 1 1 d . . . . .
H93G H 0.7802 0.4945 0.2564 0.086 Uiso 1 1 calc R . . . .
H93H H 0.7544 0.4517 0.1852 0.086 Uiso 1 1 calc R . . . .
H93I H 0.7324 0.5283 0.1941 0.086 Uiso 1 1 calc R . . . .
C326 C -0.1286(8) 0.6326(8) 0.5926(7) 0.209(9) Uani 1 1 d D U . . .
H32A H -0.1724 0.6312 0.6158 0.314 Uiso 1 1 calc GR . . . .
H32B H -0.1356 0.5859 0.5689 0.314 Uiso 1 1 calc GR . . . .
H32C H -0.1288 0.6705 0.5606 0.314 Uiso 1 1 calc GR . . . .
C327 C -0.0504(7) 0.6482(5) 0.6422(5) 0.173(6) Uani 1 1 d DG U . . .
C328 C 0.0154(8) 0.6243(6) 0.6296(5) 0.161(6) Uani 1 1 d DG U . . .
H328 H 0.0109 0.5978 0.5891 0.193 Uiso 1 1 calc R . . . .
C329 C 0.0870(7) 0.6389(7) 0.6752(7) 0.182(7) Uani 1 1 d DG U . . .
H329 H 0.1312 0.6221 0.6660 0.219 Uiso 1 1 calc R . . . .
C330 C 0.0948(7) 0.6777(7) 0.7342(6) 0.175(7) Uani 1 1 d DG U . . .
H330 H 0.1443 0.6878 0.7654 0.210 Uiso 1 1 calc R . . . .
C331 C 0.0299(9) 0.7018(6) 0.7478(5) 0.195(8) Uani 1 1 d DG U . . .
H331 H 0.0347 0.7283 0.7884 0.234 Uiso 1 1 calc R . . . .
C332 C -0.0414(8) 0.6871(6) 0.7021(6) 0.149(6) Uani 1 1 d DG U . . .
H332 H -0.0855 0.7038 0.7116 0.179 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9212(9) . ?
Sn1 Sn4 2.8744(9) . ?
Sn1 Sn6 2.9250(8) . ?
Sn1 Sn7 3.2463(9) . ?
Sn1 K1 3.4843(7) . ?
Sn2 Sn3 3.0057(9) . ?
Sn2 Sn7 3.0000(9) . ?
Sn2 Sn8 3.0085(9) . ?
Sn2 Si2 2.697(2) . ?
Sn3 Sn4 2.9124(9) . ?
Sn3 Sn8 3.1768(9) . ?
Sn3 Sn9 2.9671(9) . ?
Sn4 Sn5 2.9297(9) . ?
Sn4 Si4 2.641(2) . ?
Sn5 Sn6 2.9616(9) . ?
Sn5 Sn9 2.9474(8) . ?
Sn5 Sn10 3.2626(9) . ?
Sn6 Sn7 2.9916(9) . ?
Sn6 Sn10 2.9919(9) . ?
Sn6 Si6 2.673(2) . ?
Sn7 Sn8 3.0286(8) . ?
Sn7 Sn10 3.0321(9) . ?
Sn7 K2 4.0407(9) . ?
Sn8 Sn9 3.0187(9) . ?
Sn8 Sn10 3.0274(9) . ?
Sn8 K2 3.6317(7) . ?
Sn9 Sn10 2.9916(9) . ?
Sn9 Si9 2.675(2) . ?
Sn10 K2 3.8023(7) . ?
K1 Sn1 3.4843(7) 2_675 ?
K1 C232 3.100(9) 2_675 ?
K1 C613 3.145(8) 2_675 ?
K2 Sn7 4.0407(9) 2_665 ?
K2 Sn8 3.6318(7) 2_665 ?
K2 Sn10 3.8023(7) 2_665 ?
K3 O301 2.825(9) . ?
K3 O304 2.816(10) . ?
K3 O307 2.799(10) . ?
K3 O310 2.700(8) . ?
K3 O313 2.817(10) . ?
K3 O316 2.875(10) . ?
K3 C303 3.529(17) . ?
K3 C308 3.509(16) . ?
K3 C317 3.53(2) . ?
K3 C323 3.288(10) . ?
K3 C324 3.316(13) . ?
Si2 Si21 2.352(3) . ?
Si2 Si22 2.344(3) . ?
Si2 Si23 2.357(3) . ?
Si4 Si41 2.335(4) . ?
Si4 Si42 2.351(4) . ?
Si4 Si43 2.351(4) . ?
Si6 Si61 2.352(3) . ?
Si6 Si62 2.473(6) . ?
Si6 Si63 2.289(7) . ?
Si6 Si64 2.215(7) . ?
Si6 Si65 2.456(9) . ?
Si9 Si91 2.343(4) . ?
Si9 Si92 2.377(4) . ?
Si9 Si93 2.339(3) . ?
Si21 C211 1.880(9) . ?
Si21 C212 1.891(9) . ?
Si21 C213 1.915(9) . ?
Si22 C221 1.874(10) . ?
Si22 C222 1.865(11) . ?
Si22 C223 1.858(11) . ?
Si23 C231 1.881(9) . ?
Si23 C232 1.879(9) . ?
Si23 C233 1.862(9) . ?
Si41 C411 1.886(15) . ?
Si41 C412 1.837(18) . ?
Si41 C413 1.887(11) . ?
Si42 C421 1.848(12) . ?
Si42 C422 1.965(19) . ?
Si42 C423 1.819(18) . ?
Si42 C424 1.65(5) . ?
Si42 C425 2.05(5) . ?
Si43 C431 1.793(19) . ?
Si43 C432 1.97(2) . ?
Si43 C433 1.90(3) . ?
Si43 C437 1.78(3) . ?
Si43 C438 2.08(3) . ?
Si43 C439 1.89(4) . ?
Si61 C611 1.878(9) . ?
Si61 C612 1.856(10) . ?
Si61 C613 1.883(8) . ?
Si62 C621 1.865(18) . ?
Si62 C622 1.89(2) . ?
Si62 C623 1.86(3) . ?
Si63 C631 1.91(2) . ?
Si63 C632 1.85(2) . ?
Si63 C633 1.908(17) . ?
Si64 C641 1.90(2) . ?
Si64 C642 1.88(2) . ?
Si64 C643 1.91(3) . ?
Si65 C651 1.87(2) . ?
Si65 C652 1.91(2) . ?
Si65 C653 1.90(2) . ?
Si91 C911 1.885(14) . ?
Si91 C912 1.829(15) . ?
Si91 C913 1.894(13) . ?
Si91 C914 1.846(16) . ?
Si91 C915 1.892(16) . ?
Si91 C916 1.901(16) . ?
Si92 C921 1.878(10) . ?
Si92 C922 1.912(10) . ?
Si92 C923 1.908(11) . ?
Si93 C931 1.881(9) . ?
Si93 C932 1.859(9) . ?
Si93 C933 1.886(9) . ?
O301 C302 1.374(16) . ?
O301 C318 1.395(16) . ?
O304 C303 1.315(14) . ?
O304 C305 1.388(14) . ?
O307 C306 1.353(15) . ?
O307 C308 1.334(14) . ?
O310 C309 1.488(17) . ?
O310 C311 1.314(17) . ?
O313 C312 1.400(14) . ?
O313 C314 1.333(17) . ?
O316 C315 1.356(15) . ?
O316 C317 1.327(16) . ?
C213 C214 1.487(14) . ?
C213 C215 1.510(15) . ?
C213 C216 1.530(14) . ?
C302 C303 1.467(18) . ?
C305 C306 1.46(2) . ?
C308 C309 1.42(2) . ?
C311 C312 1.52(2) . ?
C314 C315 1.546(19) . ?
C317 C318 1.46(2) . ?
C319 C320 1.5060 . ?
C320 C321 1.3921 . ?
C320 C325 1.3949 . ?
C321 C322 1.3776 . ?
C322 C323 1.3891 . ?
C323 C324 1.3823 . ?
C324 C325 1.3801 . ?
C433 C434 1.54(3) . ?
C433 C435 1.50(3) . ?
C433 C436 1.62(5) . ?
C439 C440 1.45(6) . ?
C439 C441 1.64(5) . ?
C439 C442 1.54(5) . ?
C633 C634 1.50(3) . ?
C633 C635 1.53(3) . ?
C633 C636 1.54(2) . ?
C643 C644 1.54(3) . ?
C643 C645 1.55(3) . ?
C643 C646 1.45(4) . ?
C923 C924 1.570(18) . ?
C923 C925 1.517(15) . ?
C923 C926 1.544(16) . ?
C326 C327 1.5059 . ?
C327 C328 1.3958 . ?
C327 C332 1.3927 . ?
C328 C329 1.3807 . ?
C329 C330 1.3812 . ?
C330 C331 1.3899 . ?
C331 C332 1.3779 . ?

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 Sn6 105.05(3) . . ?
Sn2 Sn1 Sn7 57.924(19) . . ?
Sn2 Sn1 K1 119.20(2) . . ?
Sn4 Sn1 Sn2 77.22(2) . . ?
Sn4 Sn1 Sn6 76.80(2) . . ?
Sn4 Sn1 Sn7 97.22(2) . . ?
Sn4 Sn1 K1 151.29(2) . . ?
Sn6 Sn1 Sn7 57.712(19) . . ?
Sn6 Sn1 K1 116.65(2) . . ?
Sn7 Sn1 K1 111.43(2) . . ?
Sn1 Sn2 Sn3 101.96(2) . . ?
Sn1 Sn2 Sn7 66.48(2) . . ?
Sn1 Sn2 Sn8 111.02(2) . . ?
Sn3 Sn2 Sn8 63.770(19) . . ?
Sn7 Sn2 Sn3 111.43(2) . . ?
Sn7 Sn2 Sn8 60.537(19) . . ?
Si2 Sn2 Sn1 121.23(5) . . ?
Si2 Sn2 Sn3 134.49(5) . . ?
Si2 Sn2 Sn7 99.21(5) . . ?
Si2 Sn2 Sn8 108.23(5) . . ?
Sn2 Sn3 Sn8 58.16(2) . . ?
Sn4 Sn3 Sn2 75.33(2) . . ?
Sn4 Sn3 Sn8 95.71(2) . . ?
Sn4 Sn3 Sn9 72.99(2) . . ?
Sn9 Sn3 Sn2 103.83(2) . . ?
Sn9 Sn3 Sn8 58.74(2) . . ?
Sn1 Sn4 Sn3 105.46(2) . . ?
Sn1 Sn4 Sn5 104.83(2) . . ?
Sn3 Sn4 Sn5 107.94(3) . . ?
Si4 Sn4 Sn1 111.32(6) . . ?
Si4 Sn4 Sn3 111.20(6) . . ?
Si4 Sn4 Sn5 115.44(6) . . ?
Sn4 Sn5 Sn6 75.40(2) . . ?
Sn4 Sn5 Sn9 73.03(2) . . ?
Sn4 Sn5 Sn10 94.74(2) . . ?
Sn6 Sn5 Sn10 57.22(2) . . ?
Sn9 Sn5 Sn6 102.32(2) . . ?
Sn9 Sn5 Sn10 57.330(18) . . ?
Sn1 Sn6 Sn5 102.78(2) . . ?
Sn1 Sn6 Sn7 66.54(2) . . ?
Sn1 Sn6 Sn10 112.26(3) . . ?
Sn5 Sn6 Sn7 114.02(2) . . ?
Sn5 Sn6 Sn10 66.459(19) . . ?
Sn7 Sn6 Sn10 60.895(19) . . ?
Si6 Sn6 Sn1 123.88(5) . . ?
Si6 Sn6 Sn5 130.25(5) . . ?
Si6 Sn6 Sn7 100.68(6) . . ?
Si6 Sn6 Sn10 105.57(6) . . ?
Sn1 Sn7 K2 160.774(19) . . ?
Sn2 Sn7 Sn1 55.598(18) . . ?
Sn2 Sn7 Sn8 59.87(2) . . ?
Sn2 Sn7 Sn10 106.32(2) . . ?
Sn2 Sn7 K2 113.31(2) . . ?
Sn6 Sn7 Sn1 55.748(18) . . ?
Sn6 Sn7 Sn2 101.50(2) . . ?
Sn6 Sn7 Sn8 104.92(2) . . ?
Sn6 Sn7 Sn10 59.56(2) . . ?
Sn6 Sn7 K2 118.897(19) . . ?
Sn8 Sn7 Sn1 102.27(2) . . ?
Sn8 Sn7 Sn10 59.94(2) . . ?
Sn8 Sn7 K2 59.804(16) . . ?
Sn10 Sn7 Sn1 102.93(2) . . ?
Sn10 Sn7 K2 63.160(17) . . ?
Sn2 Sn8 Sn3 58.07(2) . . ?
Sn2 Sn8 Sn7 59.59(2) . . ?
Sn2 Sn8 Sn9 102.52(2) . . ?
Sn2 Sn8 Sn10 106.22(2) . . ?
Sn2 Sn8 K2 125.47(2) . . ?
Sn3 Sn8 K2 174.06(2) . . ?
Sn7 Sn8 Sn3 106.17(2) . . ?
Sn7 Sn8 K2 74.08(2) . . ?
Sn9 Sn8 Sn3 57.16(2) . . ?
Sn9 Sn8 Sn7 105.44(2) . . ?
Sn9 Sn8 Sn10 59.313(18) . . ?
Sn9 Sn8 K2 116.94(2) . . ?
Sn10 Sn8 Sn3 105.86(2) . . ?
Sn10 Sn8 Sn7 60.09(2) . . ?
Sn10 Sn8 K2 68.953(17) . . ?
Sn3 Sn9 Sn8 64.101(19) . . ?
Sn3 Sn9 Sn10 112.39(2) . . ?
Sn5 Sn9 Sn3 106.03(3) . . ?
Sn5 Sn9 Sn8 113.23(2) . . ?
Sn5 Sn9 Sn10 66.64(2) . . ?
Sn10 Sn9 Sn8 60.49(2) . . ?
Si9 Sn9 Sn3 126.76(6) . . ?
Si9 Sn9 Sn5 123.37(6) . . ?
Si9 Sn9 Sn8 107.61(5) . . ?
Si9 Sn9 Sn10 104.88(5) . . ?
Sn5 Sn10 K2 167.57(2) . . ?
Sn6 Sn10 Sn5 56.324(19) . . ?
Sn6 Sn10 Sn7 59.546(19) . . ?
Sn6 Sn10 Sn8 104.94(2) . . ?
Sn6 Sn10 K2 126.55(2) . . ?
Sn7 Sn10 Sn5 104.92(2) . . ?
Sn7 Sn10 K2 71.48(2) . . ?
Sn8 Sn10 Sn5 104.69(2) . . ?
Sn8 Sn10 Sn7 59.974(18) . . ?
Sn8 Sn10 K2 63.052(15) . . ?
Sn9 Sn10 Sn5 56.031(19) . . ?
Sn9 Sn10 Sn6 100.56(2) . . ?
Sn9 Sn10 Sn7 106.03(2) . . ?
Sn9 Sn10 Sn8 60.20(2) . . ?
Sn9 Sn10 K2 112.83(2) . . ?
Sn1 K1 Sn1 180.0 2_675 . ?
C232 K1 Sn1 104.90(17) 2_675 . ?
C232 K1 Sn1 75.10(17) 2_675 2_675 ?
C232 K1 C613 92.8(3) 2_675 2_675 ?
C613 K1 Sn1 77.59(15) 2_675 2_675 ?
C613 K1 Sn1 102.41(15) 2_675 . ?
Sn7 K2 Sn7 180.0 2_665 . ?
Sn8 K2 Sn7 46.117(13) 2_665 2_665 ?
Sn8 K2 Sn7 133.882(13) . 2_665 ?
Sn8 K2 Sn7 46.117(13) . . ?
Sn8 K2 Sn7 133.884(13) 2_665 . ?
Sn8 K2 Sn8 180.0 . 2_665 ?
Sn8 K2 Sn10 132.005(15) 2_665 . ?
Sn8 K2 Sn10 132.004(16) . 2_665 ?
Sn8 K2 Sn10 47.995(15) . . ?
Sn8 K2 Sn10 47.995(15) 2_665 2_665 ?
Sn10 K2 Sn7 134.640(12) 2_665 . ?
Sn10 K2 Sn7 134.640(12) . 2_665 ?
Sn10 K2 Sn7 45.360(12) . . ?
Sn10 K2 Sn7 45.360(12) 2_665 2_665 ?
Sn10 K2 Sn10 180.0 2_665 . ?
O301 K3 O316 58.6(3) . . ?
O301 K3 C303 40.5(3) . . ?
O301 K3 C308 137.1(4) . . ?
O301 K3 C317 40.4(4) . . ?
O301 K3 C323 81.6(3) . . ?
O301 K3 C324 105.6(3) . . ?
O304 K3 O301 59.7(3) . . ?
O304 K3 O313 167.1(3) . . ?
O304 K3 O316 116.2(3) . . ?
O304 K3 C303 20.2(3) . . ?
O304 K3 C308 77.5(4) . . ?
O304 K3 C317 100.0(4) . . ?
O304 K3 C323 82.8(3) . . ?
O304 K3 C324 93.1(3) . . ?
O307 K3 O301 118.9(4) . . ?
O307 K3 O304 59.5(3) . . ?
O307 K3 O313 122.9(4) . . ?
O307 K3 O316 170.8(3) . . ?
O307 K3 C303 78.4(3) . . ?
O307 K3 C308 20.8(3) . . ?
O307 K3 C317 159.1(4) . . ?
O307 K3 C323 84.9(4) . . ?
O307 K3 C324 71.5(3) . . ?
O310 K3 O301 167.6(3) . . ?
O310 K3 O304 119.7(4) . . ?
O310 K3 O307 63.6(4) . . ?
O310 K3 O313 59.6(4) . . ?
O310 K3 O316 116.8(4) . . ?
O310 K3 C303 139.9(4) . . ?
O310 K3 C308 43.3(4) . . ?
O310 K3 C317 137.1(4) . . ?
O310 K3 C323 110.8(4) . . ?
O310 K3 C324 86.7(3) . . ?
O313 K3 O301 117.8(4) . . ?
O313 K3 O316 59.3(3) . . ?
O313 K3 C303 157.8(3) . . ?
O313 K3 C308 102.9(4) . . ?
O313 K3 C317 78.0(4) . . ?
O313 K3 C323 109.8(3) . . ?
O313 K3 C324 99.7(3) . . ?
O316 K3 C303 98.7(3) . . ?
O316 K3 C308 156.4(3) . . ?
O316 K3 C317 20.8(3) . . ?
O316 K3 C323 102.9(4) . . ?
O316 K3 C324 117.5(3) . . ?
C303 K3 C317 80.8(4) . . ?
C308 K3 C303 97.3(4) . . ?
C308 K3 C317 173.1(4) . . ?
C323 K3 C303 76.1(3) . . ?
C323 K3 C308 97.7(4) . . ?
C323 K3 C317 88.3(5) . . ?
C323 K3 C324 24.16(7) . . ?
C324 K3 C303 93.2(3) . . ?
C324 K3 C308 78.7(3) . . ?
C324 K3 C317 108.0(4) . . ?
Si21 Si2 Sn2 111.32(10) . . ?
Si21 Si2 Si23 113.60(12) . . ?
Si22 Si2 Sn2 99.34(11) . . ?
Si22 Si2 Si21 114.69(13) . . ?
Si22 Si2 Si23 107.47(12) . . ?
Si23 Si2 Sn2 109.41(10) . . ?
Si41 Si4 Sn4 104.35(12) . . ?
Si41 Si4 Si42 111.21(19) . . ?
Si41 Si4 Si43 114.94(17) . . ?
Si42 Si4 Sn4 106.33(13) . . ?
Si42 Si4 Si43 113.29(16) . . ?
Si43 Si4 Sn4 105.76(11) . . ?
Si61 Si6 Sn6 111.17(10) . . ?
Si61 Si6 Si62 105.48(19) . . ?
Si61 Si6 Si65 101.9(2) . . ?
Si62 Si6 Sn6 97.60(16) . . ?
Si63 Si6 Sn6 112.93(19) . . ?
Si63 Si6 Si61 115.8(2) . . ?
Si63 Si6 Si62 112.2(3) . . ?
Si64 Si6 Sn6 106.48(19) . . ?
Si64 Si6 Si61 118.4(2) . . ?
Si64 Si6 Si65 106.8(3) . . ?
Si65 Si6 Sn6 112.0(2) . . ?
Si91 Si9 Sn9 99.33(11) . . ?
Si91 Si9 Si92 111.55(15) . . ?
Si92 Si9 Sn9 106.11(11) . . ?
Si93 Si9 Sn9 113.16(11) . . ?
Si93 Si9 Si91 108.88(15) . . ?
Si93 Si9 Si92 116.49(13) . . ?
C211 Si21 Si2 108.9(3) . . ?
C211 Si21 C212 107.8(5) . . ?
C211 Si21 C213 108.2(4) . . ?
C212 Si21 Si2 107.6(3) . . ?
C212 Si21 C213 108.7(5) . . ?
C213 Si21 Si2 115.4(3) . . ?
C221 Si22 Si2 109.9(3) . . ?
C222 Si22 Si2 109.8(4) . . ?
C222 Si22 C221 106.4(6) . . ?
C223 Si22 Si2 115.4(4) . . ?
C223 Si22 C221 108.7(6) . . ?
C223 Si22 C222 106.3(6) . . ?
C231 Si23 Si2 115.1(3) . . ?
C232 Si23 Si2 108.9(3) . . ?
C232 Si23 C231 106.0(4) . . ?
C233 Si23 Si2 113.1(3) . . ?
C233 Si23 C231 106.2(5) . . ?
C233 Si23 C232 107.0(5) . . ?
C411 Si41 Si4 108.6(6) . . ?
C411 Si41 C413 105.9(8) . . ?
C412 Si41 Si4 111.5(5) . . ?
C412 Si41 C411 109.1(10) . . ?
C412 Si41 C413 107.3(8) . . ?
C413 Si41 Si4 114.3(5) . . ?
C421 Si42 Si4 114.1(5) . . ?
C421 Si42 C422 102.1(9) . . ?
C421 Si42 C425 89.9(16) . . ?
C422 Si42 Si4 108.2(6) . . ?
C423 Si42 Si4 115.0(6) . . ?
C423 Si42 C421 112.0(8) . . ?
C423 Si42 C422 103.9(9) . . ?
C424 Si42 Si4 116.9(17) . . ?
C424 Si42 C421 123.6(18) . . ?
C424 Si42 C425 104(2) . . ?
C425 Si42 Si4 99.8(15) . . ?
C431 Si43 Si4 112.5(6) . . ?
C431 Si43 C432 105.7(10) . . ?
C431 Si43 C433 110.9(11) . . ?
C432 Si43 Si4 102.4(7) . . ?
C433 Si43 Si4 117.2(8) . . ?
C433 Si43 C432 107.1(10) . . ?
C437 Si43 Si4 115.4(8) . . ?
C437 Si43 C438 103.6(14) . . ?
C437 Si43 C439 109.3(14) . . ?
C438 Si43 Si4 101.9(9) . . ?
C439 Si43 Si4 123.2(12) . . ?
C439 Si43 C438 99.5(15) . . ?
C611 Si61 Si6 113.6(3) . . ?
C611 Si61 C613 107.5(4) . . ?
C612 Si61 Si6 111.5(3) . . ?
C612 Si61 C611 107.5(5) . . ?
C612 Si61 C613 105.8(4) . . ?
C613 Si61 Si6 110.7(3) . . ?
C621 Si62 Si6 118.0(8) . . ?
C621 Si62 C622 105.8(10) . . ?
C622 Si62 Si6 110.2(7) . . ?
C623 Si62 Si6 107.8(8) . . ?
C623 Si62 C621 104.6(12) . . ?
C623 Si62 C622 110.1(11) . . ?
C631 Si63 Si6 107.4(8) . . ?
C632 Si63 Si6 105.8(7) . . ?
C632 Si63 C631 107.9(11) . . ?
C632 Si63 C633 107.5(10) . . ?
C633 Si63 Si6 118.5(6) . . ?
C633 Si63 C631 109.2(9) . . ?
C641 Si64 Si6 111.0(8) . . ?
C641 Si64 C643 109.8(12) . . ?
C642 Si64 Si6 109.7(8) . . ?
C642 Si64 C641 107.6(12) . . ?
C642 Si64 C643 105.8(11) . . ?
C643 Si64 Si6 112.6(7) . . ?
C651 Si65 Si6 115.3(9) . . ?
C651 Si65 C652 109.6(12) . . ?
C651 Si65 C653 108.2(12) . . ?
C652 Si65 Si6 108.3(9) . . ?
C653 Si65 Si6 108.7(8) . . ?
C653 Si65 C652 106.4(12) . . ?
C911 Si91 Si9 109.3(7) . . ?
C911 Si91 C913 100.9(10) . . ?
C912 Si91 Si9 112.2(7) . . ?
C912 Si91 C911 112.2(13) . . ?
C912 Si91 C913 109.2(11) . . ?
C913 Si91 Si9 112.6(6) . . ?
C914 Si91 Si9 122.5(13) . . ?
C914 Si91 C915 104.6(16) . . ?
C914 Si91 C916 107.8(17) . . ?
C915 Si91 Si9 109.8(9) . . ?
C915 Si91 C916 95.9(14) . . ?
C916 Si91 Si9 112.7(10) . . ?
C921 Si92 Si9 105.8(4) . . ?
C921 Si92 C922 108.0(5) . . ?
C921 Si92 C923 110.3(5) . . ?
C922 Si92 Si9 110.0(3) . . ?
C923 Si92 Si9 117.4(4) . . ?
C923 Si92 C922 105.0(5) . . ?
C931 Si93 Si9 113.2(3) . . ?
C931 Si93 C933 106.7(5) . . ?
C932 Si93 Si9 108.7(3) . . ?
C932 Si93 C931 110.6(5) . . ?
C932 Si93 C933 107.2(4) . . ?
C933 Si93 Si9 110.2(3) . . ?
C302 O301 K3 114.4(8) . . ?
C302 O301 C318 113.6(12) . . ?
C318 O301 K3 118.8(9) . . ?
C303 O304 K3 112.2(11) . . ?
C303 O304 C305 113.9(11) . . ?
C305 O304 K3 114.2(8) . . ?
C306 O307 K3 113.0(10) . . ?
C308 O307 K3 111.2(11) . . ?
C308 O307 C306 120.9(14) . . ?
C309 O310 K3 114.0(9) . . ?
C311 O310 K3 123.3(10) . . ?
C311 O310 C309 111.6(13) . . ?
C312 O313 K3 111.5(9) . . ?
C314 O313 K3 116.4(9) . . ?
C314 O313 C312 116.6(14) . . ?
C315 O316 K3 113.4(9) . . ?
C317 O316 K3 108.8(11) . . ?
C317 O316 C315 116.0(14) . . ?
C214 C213 Si21 112.3(7) . . ?
C214 C213 C215 108.8(11) . . ?
C214 C213 C216 106.1(10) . . ?
C215 C213 Si21 110.8(7) . . ?
C215 C213 C216 107.8(9) . . ?
C216 C213 Si21 110.9(7) . . ?
O301 C302 C303 107.9(13) . . ?
O304 C303 K3 47.6(8) . . ?
O304 C303 C302 115.9(12) . . ?
C302 C303 K3 81.5(9) . . ?
O304 C305 C306 104.3(11) . . ?
O307 C306 C305 117.4(14) . . ?
O307 C308 K3 48.0(8) . . ?
O307 C308 C309 120.7(17) . . ?
C309 C308 K3 81.1(9) . . ?
C308 C309 O310 112.2(11) . . ?
O310 C311 C312 104.8(13) . . ?
O313 C312 C311 115.7(14) . . ?
O313 C314 C315 111.8(14) . . ?
O316 C315 C314 108.7(11) . . ?
O316 C317 K3 50.4(9) . . ?
O316 C317 C318 115.5(17) . . ?
C318 C317 K3 85.1(11) . . ?
O301 C318 C317 106.9(14) . . ?
C321 C320 C319 121.2 . . ?
C321 C320 C325 117.9 . . ?
C325 C320 C319 120.9 . . ?
C322 C321 C320 121.6 . . ?
C321 C322 C323 119.6 . . ?
C322 C323 K3 88.7(5) . . ?
C324 C323 K3 79.1(5) . . ?
C324 C323 C322 119.6 . . ?
C323 C324 K3 76.8(4) . . ?
C325 C324 K3 90.4(3) . . ?
C325 C324 C323 120.5 . . ?
C324 C325 C320 120.8 . . ?
C434 C433 Si43 107.1(16) . . ?
C434 C433 C436 107(2) . . ?
C435 C433 Si43 115.3(18) . . ?
C435 C433 C434 110(2) . . ?
C435 C433 C436 110(2) . . ?
C436 C433 Si43 107.1(18) . . ?
C440 C439 Si43 116(3) . . ?
C440 C439 C441 107(3) . . ?
C440 C439 C442 116(3) . . ?
C441 C439 Si43 109(2) . . ?
C442 C439 Si43 105(2) . . ?
C442 C439 C441 103(3) . . ?
C634 C633 Si63 110.7(14) . . ?
C634 C633 C635 110.4(18) . . ?
C634 C633 C636 107.7(17) . . ?
C635 C633 Si63 111.2(13) . . ?
C635 C633 C636 108.4(17) . . ?
C636 C633 Si63 108.3(11) . . ?
C644 C643 Si64 111.0(18) . . ?
C644 C643 C645 106(2) . . ?
C645 C643 Si64 107.2(18) . . ?
C646 C643 Si64 115.3(19) . . ?
C646 C643 C644 107(2) . . ?
C646 C643 C645 110(3) . . ?
C924 C923 Si92 108.3(9) . . ?
C925 C923 Si92 108.8(8) . . ?
C925 C923 C924 111.6(11) . . ?
C925 C923 C926 109.6(11) . . ?
C926 C923 Si92 107.8(9) . . ?
C926 C923 C924 110.6(11) . . ?
C328 C327 C326 121.0 . . ?
C332 C327 C326 121.1 . . ?
C332 C327 C328 118.0 . . ?
C329 C328 C327 120.7 . . ?
C328 C329 C330 120.5 . . ?
C329 C330 C331 119.6 . . ?
C332 C331 C330 119.6 . . ?
C331 C332 C327 121.6 . . ?

_platon_squeeze_details          ?
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 0.000 0.000 0.500 628 166 ' '
2 0.124 0.208 0.637 7 0 ' '
3 0.250 0.777 0.726 9 0 ' '
4 0.750 0.222 0.274 9 0 ' '
5 0.875 0.792 0.363 6 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6_sq
_database_code_depnum_ccdc_archive 'CCDC 2099633'
loop_
_audit_author_name
_audit_author_address
'Claudio Schrenk'
;University Tuebingen
Germany
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-05-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H132 K2 Si16 Sn10'
_chemical_formula_sum            'C48 H132 K2 Si16 Sn10'
_chemical_formula_weight         2424.07
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   35.991(4)
_cell_length_b                   18.5716(18)
_cell_length_c                   34.997(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.477(6)
_cell_angle_gamma                90
_cell_volume                     20939(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.981
_cell_measurement_theta_min      2.192
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             9456
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12190
_reflns_number_total             17913
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.744
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.153
_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
_refine_special_details          SQUEEZE
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_
_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 . . ?

_platon_squeeze_details          ?
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 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_sq
_database_code_depnum_ccdc_archive 'CCDC 2099634'
loop_
_audit_author_name
_audit_author_address
'Claudio Schrenk'
;University Tuebingen
Germany
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_audit_creation_date             2021-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H148 K N2 Si16 Sn10, C18 H48 K N6'
_chemical_formula_sum            'C72 H196 K2 N8 Si16 Sn10'
_chemical_formula_weight         2888.90
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.108(3)
_cell_length_b                   30.136(4)
_cell_length_c                   23.877(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.523(3)
_cell_angle_gamma                90
_cell_volume                     13018(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9283
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.395
_cell_measurement_theta_min      2.193
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1406 before and 0.0735 after correction. The Ratio of minimum to maximum transmission is 0.7378. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            346768
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.114
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19611
_reflns_number_total             25575
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 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)'
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         25575
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.173
_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)+(0.0331P)²+100.9207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1291
_refine_special_details          SQUEEZE
_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
 Si74-C741 = Si74-C742 = Si74-C746
 1.98 with sigma of 0.02
 Si74-C743 = Si74-C744 = Si74-C745
 2.84 with sigma of 0.02
 C742-C743 = C742-C744 = C742-C745
 1.54 with sigma of 0.02
 C734-C733 \\sim C733-C735 \\sim C736-C733
 with sigma of 0.02
 C644-C643 \\sim C645-C643 \\sim C633-C636 \\sim C633-C635 \\sim C634-C633
 with sigma of 0.02
 N806-C809 \\sim N806-C805
 with sigma of 0.02
 N802-C801 \\sim N802-C811
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C634 \\sim C635 \\sim C636 \\sim C644 \\sim C645 \\sim C646: within 5A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Si73 \\sim Si75: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Si72 \\sim Si74: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C722 \\sim C741: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C732 \\sim C752: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Si63 \\sim Si64: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C912 \\sim C917: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C913 \\sim C918: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C916 \\sim C919: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C915 \\sim C920: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C804 \\sim C805 \\sim C809 \\sim C810: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C801 \\sim C811: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C925 \\sim C928: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C114) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C115) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C643) \\sim Ueq, Uanis(C633) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C632) \\sim Ueq, Uanis(C642) \\sim Ueq, Uanis(C631) \\sim Ueq,
Uanis(C641) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C721) \\sim Ueq, Uanis(C743) \\sim Ueq, Uanis(C742) \\sim Ueq,
Uanis(C744) \\sim Ueq, Uanis(C745) \\sim Ueq, Uanis(C732) \\sim Ueq,
Uanis(C752) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C746) \\sim Ueq, Uanis(C723) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C732) \\sim Ueq, Uanis(C751) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(Si64) \\sim Ueq, Uanis(Si63) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C927) \\sim Ueq, Uanis(C930) \\sim Ueq, Uanis(C926) \\sim Ueq,
Uanis(C929) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C912) \\sim Ueq, Uanis(C917) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C913) \\sim Ueq, Uanis(C918) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C928) \\sim Ueq, Uanis(C925) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N931) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Si64)=Sof(C641)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C642)=Sof(H64D)=
 Sof(H64E)=Sof(H64F)=Sof(C643)=Sof(C644)=Sof(H64G)=Sof(H64H)=Sof(H64I)=
 Sof(C645)=Sof(H64J)=Sof(H64K)=Sof(H64L)=Sof(C646)=Sof(H64M)=Sof(H64N)=
 Sof(H64O)=Sof(C809)=Sof(H80Q)=Sof(H80R)=Sof(C810)=Sof(H81A)=Sof(H81B)=
 Sof(C811)=Sof(H81E)=Sof(H81C)=Sof(H81D)=1-FVAR(1)
 Sof(Si63)=Sof(C631)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C632)=Sof(H63D)=
 Sof(H63E)=Sof(H63F)=Sof(C633)=Sof(C634)=Sof(H63G)=Sof(H63H)=Sof(H63I)=
 Sof(C635)=Sof(H63J)=Sof(H63K)=Sof(H63L)=Sof(C636)=Sof(H63M)=Sof(H63N)=
 Sof(H63O)=Sof(C801)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C804)=Sof(H80G)=
 Sof(H80H)=Sof(C805)=Sof(H80I)=Sof(H80J)=FVAR(1)
 Sof(Si74)=Sof(Si75)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C741)=Sof(H74D)=
 Sof(H74E)=Sof(H74F)=Sof(C742)=Sof(C743)=Sof(H74G)=Sof(H74H)=Sof(H74I)=
 Sof(C744)=Sof(H74J)=Sof(H74K)=Sof(H74L)=Sof(C745)=Sof(H74M)=Sof(H74N)=
 Sof(H74O)=Sof(C746)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C751)=Sof(H75A)=
 Sof(H75B)=Sof(H75C)=Sof(C752)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(2)
 Sof(Si72)=Sof(Si73)=Sof(C721)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C722)=
 Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C723)=Sof(H72G)=Sof(H72H)=Sof(H72I)=
 Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C732)=Sof(H73G)=Sof(H73H)=Sof(H73I)=
 Sof(C733)=Sof(C734)=Sof(H73J)=Sof(H73K)=Sof(H73L)=Sof(C735)=Sof(H73M)=
 Sof(H73N)=Sof(H73O)=Sof(C736)=Sof(H73P)=Sof(H73Q)=Sof(H73R)=FVAR(2)
 Sof(C917)=Sof(H91N)=Sof(H91O)=Sof(C918)=Sof(H91P)=Sof(H91Q)=Sof(C919)=
 Sof(H91R)=Sof(H91S)=Sof(H91T)=Sof(C920)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(H92J)=Sof(H92K)=Sof(C925)=Sof(H92N)=Sof(H92O)=Sof(C926)=Sof(H92P)=
 Sof(H92Q)=Sof(H92R)=Sof(C927)=Sof(H92S)=Sof(H92T)=Sof(H92U)=1-FVAR(3)
 Sof(C912)=Sof(H91D)=Sof(H91E)=Sof(C913)=Sof(H91F)=Sof(H91G)=Sof(C915)=
 Sof(H91H)=Sof(H91I)=Sof(H91J)=Sof(C916)=Sof(H91K)=Sof(H91L)=Sof(H91M)=
 Sof(H92L)=Sof(H92M)=Sof(C928)=Sof(H92V)=Sof(H92W)=Sof(C929)=Sof(H)=Sof(H92X)=
 Sof(H92Y)=Sof(C930)=Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C804(H80G,H80H), C805(H80I,H80J), C809(H80Q,H80R), C810(H81A,H81B), C904(H90G,
 H90H), C905(H90I,H90J), C912(H91D,H91E), C913(H91F,H91G), C917(H91N,H91O),
 C918(H91P,H91Q), C924(H92J,H92K), C924(H92L,H92M), C925(H92N,H92O), C928(H92V,
 H92W)
5.b Me refined with riding coordinates:
 C111(H11A,H11B,H11C), C112(H11D,H11E,H11F), C114(H11G,H11H,H11I), C115(H11J,
 H11K,H11L), C116(H11M,H11N,H11O), C121(H12C,H12A,H12B), C122(H12D,H12E,H12F),
 C123(H12G,H12H,H12I), C131(H13A,H13B,H13C), C132(H13D,H13E,H13F), C133(H13G,
 H13H,H13I), C511(H51A,H51B,H51C), C512(H51D,H51E,H51F), C513(H51G,H51H,H51I),
 C521(H52A,H52B,H52C), C522(H52D,H52E,H52F), C523(H52G,H52H,H52I), C531(H53A,
 H53B,H53C), C532(H53D,H53E,H53F), C534(H53G,H53H,H53I), C535(H53J,H53K,H53L),
 C536(H53M,H53N,H53O), C611(H61A,H61B,H61C), C612(H61D,H61E,H61F), C613(H61G,
 H61H,H61I), C621(H62A,H62B,H62C), C622(H62D,H62E,H62F), C623(H62G,H62H,H62I),
 C631(H63A,H63B,H63C), C632(H63D,H63E,H63F), C634(H63G,H63H,H63I), C635(H63J,
 H63K,H63L), C636(H63M,H63N,H63O), C641(H64A,H64B,H64C), C642(H64D,H64E,H64F),
 C644(H64G,H64H,H64I), C645(H64J,H64K,H64L), C646(H64M,H64N,H64O), 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(H73A,H73B,H73C), C731(H73D,
 H73E,H73F), C732(H73G,H73H,H73I), C734(H73J,H73K,H73L), C735(H73M,H73N,H73O),
 C736(H73P,H73Q,H73R), C741(H74D,H74E,H74F), C743(H74G,H74H,H74I), C744(H74J,
 H74K,H74L), C745(H74M,H74N,H74O), C746(H74A,H74B,H74C), C751(H75A,H75B,H75C),
 C752(H75D,H75E,H75F), C801(H80A,H80B,H80C), C803(H80D,H80E,H80F), C807(H80K,
 H80L,H80M), C808(H80N,H80O,H80P), C811(H81E,H81C,H81D), C901(H90A,H90B,H90C),
 C902(H90D,H90E,H90F), C907(H90K,H90L,H90M), C908(H90N,H90O,H90P), C909(H90Q,
 H90R,H90S), C910(H91A,H91B,H91C), C915(H91H,H91I,H91J), C916(H91K,H91L,H91M),
 C919(H91R,H91S,H91T), C920(H92A,H92B,H92C), C921(H92D,H92E,H92F), C922(H92G,
 H92H,H92I), C926(H92P,H92Q,H92R), C927(H92S,H92T,H92U), C929(H,H92X,H92Y),
 C930(H93A,H93B,H93C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.70966(3) 0.27933(2) 0.32898(2) 0.02890(11) Uani 1 1 d . . . . .
Sn2 Sn 0.71807(3) 0.33158(2) 0.22525(2) 0.03112(11) Uani 1 1 d . . . . .
Sn3 Sn 0.59047(3) 0.31698(2) 0.39324(2) 0.03059(11) Uani 1 1 d . . . . .
Sn4 Sn 0.84898(3) 0.29296(2) 0.39367(2) 0.03093(11) Uani 1 1 d . . . . .
Sn5 Sn 0.73167(3) 0.33469(2) 0.45675(2) 0.02930(11) Uani 1 1 d . . . . .
Sn6 Sn 0.60095(3) 0.37191(2) 0.29181(2) 0.03159(11) Uani 1 1 d . . . . .
Sn7 Sn 0.85545(3) 0.34976(2) 0.29365(2) 0.03154(11) Uani 1 1 d . . . . .
Sn8 Sn 0.74283(3) 0.42216(2) 0.29087(2) 0.03308(12) Uani 1 1 d . . . . .
Sn9 Sn 0.82791(3) 0.39987(2) 0.39929(2) 0.03366(12) Uani 1 1 d . . . . .
Sn10 Sn 0.66275(3) 0.41429(2) 0.39925(2) 0.03286(12) Uani 1 1 d . . . . .
K1 K 0.75944(12) 0.52550(6) 0.36322(8) 0.0510(5) Uani 1 1 d . . . . .
Si1 Si 0.68553(11) 0.19386(6) 0.31208(8) 0.0298(4) Uani 1 1 d . . . . .
Si5 Si 0.74349(11) 0.35224(7) 0.56659(8) 0.0320(4) Uani 1 1 d . . . . .
Si6 Si 0.49990(11) 0.42952(7) 0.25063(9) 0.0329(4) Uani 1 1 d . . . . .
Si7 Si 0.97832(12) 0.38966(9) 0.26101(10) 0.0482(6) Uani 1 1 d . . . . .
Si11 Si 0.70021(14) 0.15110(11) 0.39420(12) 0.0646(8) Uani 1 1 d . . . . .
Si12 Si 0.77437(12) 0.16862(7) 0.25119(9) 0.0386(5) Uani 1 1 d . . . . .
Si13 Si 0.57073(11) 0.18861(7) 0.26326(9) 0.0344(4) Uani 1 1 d . . . . .
Si51 Si 0.79909(15) 0.41966(8) 0.59224(10) 0.0492(6) Uani 1 1 d . . . . .
Si52 Si 0.82253(15) 0.29523(9) 0.59867(11) 0.0537(6) Uani 1 1 d . . . . .
Si53 Si 0.61910(13) 0.34405(10) 0.58942(11) 0.0561(7) Uani 1 1 d . . . . .
Si61 Si 0.55228(14) 0.49618(8) 0.22156(11) 0.0520(6) Uani 1 1 d . . . . .
Si62 Si 0.41738(13) 0.44567(8) 0.32121(11) 0.0492(6) Uani 1 1 d . . . . .
Si63 Si 0.4376(7) 0.3858(5) 0.1810(6) 0.073(3) Uani 0.634(10) 1 d . U P A 1
Si64 Si 0.4578(9) 0.3888(7) 0.1733(10) 0.051(3) Uani 0.366(10) 1 d . U P A 2
Si71 Si 1.05858(14) 0.40316(10) 0.33919(12) 0.0598(7) Uani 1 1 d . . . . .
Si72 Si 1.0240(2) 0.32687(16) 0.21033(19) 0.0612(12) Uani 0.762(6) 1 d . U P B
1
Si73 Si 0.95020(19) 0.45060(13) 0.20677(16) 0.0461(9) Uani 0.762(6) 1 d . U P B
1
Si74 Si 1.0282(7) 0.3540(5) 0.2021(6) 0.061(3) Uani 0.238(6) 1 d D U P B 2
Si75 Si 0.9432(7) 0.4730(5) 0.2295(5) 0.048(3) Uani 0.238(6) 1 d . U P B 2
N802 N 0.8552(5) 0.5722(3) 0.4355(4) 0.075(3) Uani 1 1 d D . . . .
N806 N 0.6890(5) 0.5772(3) 0.4445(3) 0.063(2) Uani 1 1 d D . . . .
C111 C 0.7933(5) 0.1629(3) 0.4284(4) 0.054(2) Uani 1 1 d . . . . .
H11A H 0.8306 0.1632 0.3998 0.081 Uiso 1 1 calc R . . . .
H11B H 0.7924 0.1919 0.4469 0.081 Uiso 1 1 calc R . . . .
H11C H 0.8056 0.1399 0.4562 0.081 Uiso 1 1 calc R . . . .
C112 C 0.7028(7) 0.0847(3) 0.3677(5) 0.085(4) Uani 1 1 d . . . . .
H11D H 0.7407 0.0811 0.3400 0.127 Uiso 1 1 calc R . . . .
H11E H 0.7145 0.0655 0.4000 0.127 Uiso 1 1 calc R . . . .
H11F H 0.6545 0.0765 0.3508 0.127 Uiso 1 1 calc R . . . .
C113 C 0.6270(7) 0.1501(4) 0.4448(5) 0.082(3) Uani 1 1 d . . . . .
C114 C 0.6547(10) 0.1207(6) 0.4965(7) 0.149(7) Uani 1 1 d . U . . .
H11G H 0.6576 0.0896 0.4849 0.223 Uiso 1 1 calc R . . . .
H11H H 0.7038 0.1308 0.5100 0.223 Uiso 1 1 calc R . . . .
H11I H 0.6200 0.1234 0.5267 0.223 Uiso 1 1 calc R . . . .
C115 C 0.5578(7) 0.1256(5) 0.4193(6) 0.110(5) Uani 1 1 d . U . . .
H11J H 0.5701 0.0944 0.4127 0.165 Uiso 1 1 calc R . . . .
H11K H 0.5176 0.1273 0.4454 0.165 Uiso 1 1 calc R . . . .
H11L H 0.5421 0.1396 0.3837 0.165 Uiso 1 1 calc R . . . .
C116 C 0.6208(7) 0.1989(3) 0.4586(5) 0.082(3) Uani 1 1 d . U . . .
H11M H 0.6683 0.2097 0.4742 0.123 Uiso 1 1 calc R . . . .
H11N H 0.6071 0.2155 0.4243 0.123 Uiso 1 1 calc R . . . .
H11O H 0.5827 0.2031 0.4860 0.123 Uiso 1 1 calc R . . . .
C121 C 0.7462(5) 0.1157(3) 0.2144(4) 0.049(2) Uani 1 1 d . . . . .
H12C H 0.7353 0.0930 0.2422 0.074 Uiso 1 1 calc R . . . .
H12A H 0.7021 0.1210 0.1901 0.074 Uiso 1 1 calc R . . . .
H12B H 0.7866 0.1054 0.1916 0.074 Uiso 1 1 calc R . . . .
C122 C 0.7943(6) 0.2103(3) 0.1955(4) 0.060(3) Uani 1 1 d . . . . .
H12D H 0.8092 0.2384 0.2132 0.089 Uiso 1 1 calc R . . . .
H12E H 0.8343 0.1992 0.1730 0.089 Uiso 1 1 calc R . . . .
H12F H 0.7498 0.2149 0.1714 0.089 Uiso 1 1 calc R . . . .
C123 C 0.8653(5) 0.1558(4) 0.2894(5) 0.070(3) Uani 1 1 d . . . . .
H12G H 0.8574 0.1340 0.3190 0.105 Uiso 1 1 calc R . . . .
H12H H 0.8999 0.1436 0.2630 0.105 Uiso 1 1 calc R . . . .
H12I H 0.8859 0.1831 0.3061 0.105 Uiso 1 1 calc R . . . .
C131 C 0.4977(4) 0.2185(3) 0.3012(4) 0.048(2) Uani 1 1 d . . . . .
H13A H 0.4924 0.2049 0.3381 0.071 Uiso 1 1 calc R . . . .
H13B H 0.5117 0.2497 0.3059 0.071 Uiso 1 1 calc R . . . .
H13C H 0.4506 0.2165 0.2795 0.071 Uiso 1 1 calc R . . . .
C132 C 0.5789(5) 0.2155(3) 0.1936(4) 0.051(2) Uani 1 1 d . . . . .
H13D H 0.6170 0.2003 0.1729 0.076 Uiso 1 1 calc R . . . .
H13E H 0.5314 0.2135 0.1724 0.076 Uiso 1 1 calc R . . . .
H13F H 0.5925 0.2467 0.1988 0.076 Uiso 1 1 calc R . . . .
C133 C 0.5368(5) 0.1307(3) 0.2501(4) 0.053(2) Uani 1 1 d . . . . .
H13G H 0.5318 0.1154 0.2859 0.080 Uiso 1 1 calc R . . . .
H13H H 0.4886 0.1316 0.2297 0.080 Uiso 1 1 calc R . . . .
H13I H 0.5721 0.1146 0.2277 0.080 Uiso 1 1 calc R . . . .
C511 C 0.7390(7) 0.4666(3) 0.5679(4) 0.082(4) Uani 1 1 d . . . . .
H51A H 0.6906 0.4640 0.5845 0.122 Uiso 1 1 calc R . . . .
H51B H 0.7620 0.4947 0.5795 0.122 Uiso 1 1 calc R . . . .
H51C H 0.7326 0.4658 0.5269 0.122 Uiso 1 1 calc R . . . .
C512 C 0.8893(6) 0.4278(5) 0.5584(5) 0.094(4) Uani 1 1 d . . . . .
H51D H 0.9233 0.4039 0.5699 0.141 Uiso 1 1 calc R . . . .
H51E H 0.8812 0.4274 0.5176 0.141 Uiso 1 1 calc R . . . .
H51F H 0.9106 0.4564 0.5701 0.141 Uiso 1 1 calc R . . . .
C513 C 0.8199(7) 0.4258(3) 0.6696(4) 0.070(3) Uani 1 1 d . . . . .
H51G H 0.8516 0.4013 0.6829 0.105 Uiso 1 1 calc R . . . .
H51H H 0.8454 0.4541 0.6769 0.105 Uiso 1 1 calc R . . . .
H51I H 0.7737 0.4254 0.6894 0.105 Uiso 1 1 calc R . . . .
C521 C 0.9164(6) 0.3047(6) 0.5706(5) 0.110(6) Uani 1 1 d . . . . .
H52A H 0.9121 0.3068 0.5296 0.165 Uiso 1 1 calc R . . . .
H52B H 0.9371 0.3324 0.5860 0.165 Uiso 1 1 calc R . . . .
H52C H 0.9490 0.2799 0.5814 0.165 Uiso 1 1 calc R . . . .
C522 C 0.8394(6) 0.2920(4) 0.6758(4) 0.079(4) Uani 1 1 d . . . . .
H52D H 0.8565 0.3209 0.6900 0.118 Uiso 1 1 calc R . . . .
H52E H 0.7934 0.2840 0.6934 0.118 Uiso 1 1 calc R . . . .
H52F H 0.8772 0.2695 0.6846 0.118 Uiso 1 1 calc R . . . .
C523 C 0.7900(10) 0.2404(4) 0.5711(7) 0.142(8) Uani 1 1 d . . . . .
H52G H 0.7812 0.2423 0.5304 0.213 Uiso 1 1 calc R . . . .
H52H H 0.8277 0.2178 0.5799 0.213 Uiso 1 1 calc R . . . .
H52I H 0.7439 0.2322 0.5886 0.213 Uiso 1 1 calc R . . . .
C531 C 0.5631(6) 0.3875(5) 0.5492(4) 0.091(4) Uani 1 1 d . . . . .
H53A H 0.5731 0.3856 0.5093 0.136 Uiso 1 1 calc R . . . .
H53B H 0.5103 0.3824 0.5543 0.136 Uiso 1 1 calc R . . . .
H53C H 0.5768 0.4171 0.5633 0.136 Uiso 1 1 calc R . . . .
C532 C 0.5883(6) 0.2858(4) 0.5669(4) 0.071(3) Uani 1 1 d . . . . .
H53D H 0.5986 0.2812 0.5274 0.106 Uiso 1 1 calc R . . . .
H53E H 0.6153 0.2637 0.5899 0.106 Uiso 1 1 calc R . . . .
H53F H 0.5351 0.2825 0.5719 0.106 Uiso 1 1 calc R . . . .
C533 C 0.5972(5) 0.3497(4) 0.6657(4) 0.065(3) Uani 1 1 d . . . . .
C534 C 0.5167(6) 0.3340(6) 0.6740(6) 0.127(7) Uani 1 1 d . . . . .
H53G H 0.4823 0.3522 0.6510 0.190 Uiso 1 1 calc R . . . .
H53H H 0.5116 0.3028 0.6626 0.190 Uiso 1 1 calc R . . . .
H53I H 0.5053 0.3369 0.7136 0.190 Uiso 1 1 calc R . . . .
C535 C 0.6073(9) 0.3986(4) 0.6822(5) 0.108(5) Uani 1 1 d . . . . .
H53J H 0.5739 0.4171 0.6587 0.162 Uiso 1 1 calc R . . . .
H53K H 0.5958 0.4024 0.7217 0.162 Uiso 1 1 calc R . . . .
H53L H 0.6585 0.4075 0.6770 0.162 Uiso 1 1 calc R . . . .
C536 C 0.6488(6) 0.3205(4) 0.7021(4) 0.072(3) Uani 1 1 d . . . . .
H53M H 0.6420 0.2894 0.6911 0.107 Uiso 1 1 calc R . . . .
H53N H 0.7002 0.3292 0.6968 0.107 Uiso 1 1 calc R . . . .
H53O H 0.6374 0.3241 0.7415 0.107 Uiso 1 1 calc R . . . .
C611 C 0.6257(7) 0.4862(5) 0.1679(6) 0.101(5) Uani 1 1 d . . . . .
H61A H 0.6031 0.4712 0.1349 0.152 Uiso 1 1 calc R . . . .
H61B H 0.6465 0.5146 0.1566 0.152 Uiso 1 1 calc R . . . .
H61C H 0.6651 0.4675 0.1846 0.152 Uiso 1 1 calc R . . . .
C612 C 0.5972(6) 0.5246(3) 0.2837(5) 0.073(3) Uani 1 1 d . . . . .
H61D H 0.6332 0.5046 0.3022 0.110 Uiso 1 1 calc R . . . .
H61E H 0.6224 0.5515 0.2714 0.110 Uiso 1 1 calc R . . . .
H61F H 0.5595 0.5328 0.3100 0.110 Uiso 1 1 calc R . . . .
C613 C 0.4852(6) 0.5374(3) 0.1899(5) 0.075(3) Uani 1 1 d . . . . .
H61G H 0.4596 0.5244 0.1569 0.113 Uiso 1 1 calc R . . . .
H61H H 0.4489 0.5454 0.2175 0.113 Uiso 1 1 calc R . . . .
H61I H 0.5119 0.5641 0.1789 0.113 Uiso 1 1 calc R . . . .
C621 C 0.3841(7) 0.3941(4) 0.3542(6) 0.096(4) Uani 1 1 d . . . . .
H62A H 0.3593 0.3754 0.3255 0.144 Uiso 1 1 calc R . . . .
H62B H 0.4263 0.3780 0.3714 0.144 Uiso 1 1 calc R . . . .
H62C H 0.3493 0.4017 0.3829 0.144 Uiso 1 1 calc R . . . .
C622 C 0.3338(5) 0.4785(4) 0.2946(4) 0.064(3) Uani 1 1 d . . . . .
H62D H 0.3501 0.5059 0.2769 0.096 Uiso 1 1 calc R . . . .
H62E H 0.3051 0.4607 0.2670 0.096 Uiso 1 1 calc R . . . .
H62F H 0.3029 0.4857 0.3260 0.096 Uiso 1 1 calc R . . . .
C623 C 0.4637(6) 0.4790(4) 0.3788(5) 0.083(4) Uani 1 1 d . . . . .
H62G H 0.4823 0.5068 0.3634 0.124 Uiso 1 1 calc R . . . .
H62H H 0.4280 0.4857 0.4073 0.124 Uiso 1 1 calc R . . . .
H62I H 0.5050 0.4620 0.3958 0.124 Uiso 1 1 calc R . . . .
C631 C 0.4478(11) 0.3277(5) 0.1979(9) 0.089(6) Uani 0.634(10) 1 d . U P A 1
H63A H 0.4950 0.3230 0.2188 0.133 Uiso 0.634(10) 1 calc R . P A 1
H63B H 0.4072 0.3184 0.2210 0.133 Uiso 0.634(10) 1 calc R . P A 1
H63C H 0.4468 0.3103 0.1633 0.133 Uiso 0.634(10) 1 calc R . P A 1
C632 C 0.5248(10) 0.3902(7) 0.1201(7) 0.083(6) Uani 0.634(10) 1 d . U P A 1
H63D H 0.5717 0.3800 0.1376 0.124 Uiso 0.634(10) 1 calc R . P A 1
H63E H 0.5116 0.3715 0.0876 0.124 Uiso 0.634(10) 1 calc R . P A 1
H63F H 0.5299 0.4210 0.1079 0.124 Uiso 0.634(10) 1 calc R . P A 1
C633 C 0.3586(9) 0.4049(5) 0.1437(7) 0.059(4) Uani 0.634(10) 1 d D U P A 1
C634 C 0.2975(10) 0.3896(7) 0.1829(9) 0.101(6) Uani 0.634(10) 1 d D U P A 1
H63G H 0.2994 0.3573 0.1870 0.151 Uiso 0.634(10) 1 calc R . P A 1
H63H H 0.3057 0.4035 0.2198 0.151 Uiso 0.634(10) 1 calc R . P A 1
H63I H 0.2490 0.3984 0.1668 0.151 Uiso 0.634(10) 1 calc R . P A 1
C635 C 0.3575(18) 0.4565(8) 0.136(2) 0.097(6) Uani 0.634(10) 1 d D U P A 1
H63J H 0.3964 0.4653 0.1113 0.146 Uiso 0.634(10) 1 calc R . P A 1
H63K H 0.3093 0.4656 0.1198 0.146 Uiso 0.634(10) 1 calc R . P A 1
H63L H 0.3659 0.4707 0.1728 0.146 Uiso 0.634(10) 1 calc R . P A 1
C636 C 0.3557(14) 0.3858(10) 0.0814(10) 0.106(6) Uani 0.634(10) 1 d D U P A 1
H63M H 0.3970 0.3979 0.0611 0.159 Uiso 0.634(10) 1 calc R . P A 1
H63N H 0.3595 0.3534 0.0827 0.159 Uiso 0.634(10) 1 calc R . P A 1
H63O H 0.3089 0.3944 0.0623 0.159 Uiso 0.634(10) 1 calc R . P A 1
C641 C 0.3691(18) 0.3477(11) 0.2210(14) 0.085(10) Uani 0.366(10) 1 d . U P A 2
H64A H 0.3405 0.3678 0.2439 0.127 Uiso 0.366(10) 1 calc R . P A 2
H64B H 0.3358 0.3327 0.1936 0.127 Uiso 0.366(10) 1 calc R . P A 2
H64C H 0.3941 0.3256 0.2451 0.127 Uiso 0.366(10) 1 calc R . P A 2
C642 C 0.4905(19) 0.3475(11) 0.1429(13) 0.077(9) Uani 0.366(10) 1 d . U P A 2
H64D H 0.5275 0.3330 0.1679 0.115 Uiso 0.366(10) 1 calc R . P A 2
H64E H 0.4507 0.3266 0.1331 0.115 Uiso 0.366(10) 1 calc R . P A 2
H64F H 0.5138 0.3573 0.1087 0.115 Uiso 0.366(10) 1 calc R . P A 2
C643 C 0.3813(17) 0.4175(11) 0.1190(14) 0.071(9) Uani 0.366(10) 1 d D U P A 2
C644 C 0.4379(19) 0.4409(12) 0.0802(15) 0.109(7) Uani 0.366(10) 1 d D U P A 2
H64G H 0.4688 0.4185 0.0630 0.164 Uiso 0.366(10) 1 calc R . P A 2
H64H H 0.4108 0.4577 0.0508 0.164 Uiso 0.366(10) 1 calc R . P A 2
H64I H 0.4693 0.4612 0.1028 0.164 Uiso 0.366(10) 1 calc R . P A 2
C645 C 0.326(2) 0.3810(16) 0.094(2) 0.103(7) Uani 0.366(10) 1 d D U P A 2
H64J H 0.3547 0.3573 0.0771 0.154 Uiso 0.366(10) 1 calc R . P A 2
H64K H 0.2981 0.3686 0.1247 0.154 Uiso 0.366(10) 1 calc R . P A 2
H64L H 0.2925 0.3944 0.0661 0.154 Uiso 0.366(10) 1 calc R . P A 2
C646 C 0.340(3) 0.4488(18) 0.142(4) 0.102(7) Uani 0.366(10) 1 d . U P A 2
H64M H 0.3720 0.4723 0.1578 0.152 Uiso 0.366(10) 1 calc R . P A 2
H64N H 0.3059 0.4615 0.1131 0.152 Uiso 0.366(10) 1 calc R . P A 2
H64O H 0.3114 0.4357 0.1717 0.152 Uiso 0.366(10) 1 calc R . P A 2
C711 C 1.1593(6) 0.4063(5) 0.3226(6) 0.111(6) Uani 1 1 d . . . . .
H71A H 1.1663 0.4300 0.2952 0.166 Uiso 1 1 calc R . . . .
H71B H 1.1889 0.4128 0.3570 0.166 Uiso 1 1 calc R . . . .
H71C H 1.1749 0.3779 0.3071 0.166 Uiso 1 1 calc R . . . .
C712 C 1.0497(5) 0.3577(3) 0.3914(4) 0.060(3) Uani 1 1 d . . . . .
H71D H 1.0613 0.3293 0.3740 0.089 Uiso 1 1 calc R . . . .
H71E H 1.0841 0.3630 0.4235 0.089 Uiso 1 1 calc R . . . .
H71F H 0.9990 0.3570 0.4041 0.089 Uiso 1 1 calc R . . . .
C713 C 1.0359(7) 0.4566(4) 0.3745(5) 0.087(4) Uani 1 1 d . . . . .
H71G H 1.0402 0.4812 0.3480 0.131 Uiso 1 1 calc R . . . .
H71H H 0.9853 0.4553 0.3874 0.131 Uiso 1 1 calc R . . . .
H71I H 1.0704 0.4613 0.4067 0.131 Uiso 1 1 calc R . . . .
C721 C 1.1207(8) 0.3312(5) 0.1859(8) 0.091(5) Uani 0.762(6) 1 d . U P B 1
H72A H 1.1546 0.3379 0.2178 0.136 Uiso 0.762(6) 1 calc R . P B 1
H72B H 1.1349 0.3030 0.1690 0.136 Uiso 0.762(6) 1 calc R . P B 1
H72C H 1.1232 0.3549 0.1579 0.136 Uiso 0.762(6) 1 calc R . P B 1
C722 C 1.0245(9) 0.2774(4) 0.2592(7) 0.081(4) Uani 0.762(6) 1 d . U P B 1
H72D H 1.0567 0.2836 0.2923 0.122 Uiso 0.762(6) 1 calc R . P B 1
H72E H 0.9742 0.2716 0.2708 0.122 Uiso 0.762(6) 1 calc R . P B 1
H72F H 1.0430 0.2513 0.2398 0.122 Uiso 0.762(6) 1 calc R . P B 1
C723 C 0.9631(13) 0.3142(9) 0.1486(11) 0.091(9) Uani 0.762(6) 1 d . U P B 1
H72G H 0.9119 0.3117 0.1600 0.137 Uiso 0.762(6) 1 calc R . P B 1
H72H H 0.9666 0.3380 0.1209 0.137 Uiso 0.762(6) 1 calc R . P B 1
H72I H 0.9784 0.2861 0.1320 0.137 Uiso 0.762(6) 1 calc R . P B 1
C731 C 0.8701(7) 0.4419(5) 0.1587(5) 0.102(5) Uani 1 1 d . . . . .
H73A H 0.8808 0.4181 0.1324 0.152 Uiso 0.762(6) 1 calc R . P B 1
H73B H 0.8273 0.4337 0.1802 0.152 Uiso 0.762(6) 1 calc R . P B 1
H73C H 0.8594 0.4693 0.1379 0.152 Uiso 0.762(6) 1 calc R . P B 1
H73D H 0.9012 0.4257 0.1332 0.152 Uiso 0.238(6) 1 calc R . P B 2
H73E H 0.8347 0.4215 0.1749 0.152 Uiso 0.238(6) 1 calc R . P B 2
H73F H 0.8433 0.4654 0.1380 0.152 Uiso 0.238(6) 1 calc R . P B 2
C732 C 0.9229(8) 0.4972(4) 0.2552(6) 0.054(3) Uani 0.762(6) 1 d . U P B 1
H73G H 0.9639 0.5035 0.2822 0.080 Uiso 0.762(6) 1 calc R . P B 1
H73H H 0.9114 0.5239 0.2330 0.080 Uiso 0.762(6) 1 calc R . P B 1
H73I H 0.8793 0.4883 0.2753 0.080 Uiso 0.762(6) 1 calc R . P B 1
C733 C 1.0268(7) 0.4722(4) 0.1607(5) 0.071(4) Uani 0.762(6) 1 d D . P B 1
C734 C 1.0986(8) 0.4749(6) 0.1953(7) 0.100(6) Uani 0.762(6) 1 d D . P B 1
H73J H 1.1111 0.4455 0.2105 0.150 Uiso 0.762(6) 1 calc R . P B 1
H73K H 1.1381 0.4850 0.1716 0.150 Uiso 0.762(6) 1 calc R . P B 1
H73L H 1.0932 0.4959 0.2262 0.150 Uiso 0.762(6) 1 calc R . P B 1
C735 C 1.0386(13) 0.4408(7) 0.1122(8) 0.124(8) Uani 0.762(6) 1 d D . P B 1
H73M H 0.9928 0.4384 0.0890 0.185 Uiso 0.762(6) 1 calc R . P B 1
H73N H 1.0781 0.4523 0.0895 0.185 Uiso 0.762(6) 1 calc R . P B 1
H73O H 1.0525 0.4115 0.1268 0.185 Uiso 0.762(6) 1 calc R . P B 1
C736 C 1.0051(9) 0.5170(5) 0.1362(6) 0.086(5) Uani 0.762(6) 1 d D . P B 1
H73P H 0.9585 0.5142 0.1141 0.129 Uiso 0.762(6) 1 calc R . P B 1
H73Q H 0.9990 0.5383 0.1667 0.129 Uiso 0.762(6) 1 calc R . P B 1
H73R H 1.0439 0.5275 0.1121 0.129 Uiso 0.762(6) 1 calc R . P B 1
C741 C 1.076(3) 0.3064(12) 0.2468(17) 0.083(9) Uani 0.238(6) 1 d D U P B 2
H74D H 1.0413 0.2952 0.2740 0.124 Uiso 0.238(6) 1 calc R . P B 2
H74E H 1.0896 0.2822 0.2219 0.124 Uiso 0.238(6) 1 calc R . P B 2
H74F H 1.1201 0.3180 0.2667 0.124 Uiso 0.238(6) 1 calc R . P B 2
C742 C 1.0956(14) 0.3776(9) 0.1466(11) 0.056(10) Uani 0.238(6) 1 d D U P B 2
C743 C 1.132(2) 0.3373(13) 0.1193(18) 0.087(15) Uani 0.238(6) 1 d D U P B 2
H74G H 1.0940 0.3190 0.1003 0.130 Uiso 0.238(6) 1 calc R . P B 2
H74H H 1.1671 0.3477 0.0920 0.130 Uiso 0.238(6) 1 calc R . P B 2
H74I H 1.1585 0.3197 0.1483 0.130 Uiso 0.238(6) 1 calc R . P B 2
C744 C 1.049(2) 0.4066(14) 0.1057(15) 0.068(12) Uani 0.238(6) 1 d D U P B 2
H74J H 1.0132 0.3880 0.0845 0.102 Uiso 0.238(6) 1 calc R . P B 2
H74K H 1.0224 0.4290 0.1269 0.102 Uiso 0.238(6) 1 calc R . P B 2
H74L H 1.0813 0.4214 0.0797 0.102 Uiso 0.238(6) 1 calc R . P B 2
C745 C 1.150(2) 0.4091(15) 0.1779(19) 0.093(16) Uani 0.238(6) 1 d D U P B 2
H74M H 1.1810 0.3921 0.2046 0.140 Uiso 0.238(6) 1 calc R . P B 2
H74N H 1.1807 0.4239 0.1509 0.140 Uiso 0.238(6) 1 calc R . P B 2
H74O H 1.1218 0.4314 0.1980 0.140 Uiso 0.238(6) 1 calc R . P B 2
C746 C 0.950(3) 0.322(2) 0.157(2) 0.055(15) Uani 0.238(6) 1 d D U P B 2
H74A H 0.9230 0.3432 0.1328 0.083 Uiso 0.238(6) 1 calc R . P B 2
H74B H 0.9735 0.2996 0.1337 0.083 Uiso 0.238(6) 1 calc R . P B 2
H74C H 0.9165 0.3076 0.1821 0.083 Uiso 0.238(6) 1 calc R . P B 2
C751 C 1.023(2) 0.5074(15) 0.2061(18) 0.065(11) Uani 0.238(6) 1 d . U P B 2
H75A H 1.0481 0.4916 0.1766 0.097 Uiso 0.238(6) 1 calc R . P B 2
H75B H 1.0045 0.5359 0.1916 0.097 Uiso 0.238(6) 1 calc R . P B 2
H75C H 1.0578 0.5126 0.2381 0.097 Uiso 0.238(6) 1 calc R . P B 2
C752 C 0.901(2) 0.5060(12) 0.2846(18) 0.049(7) Uani 0.238(6) 1 d . U P B 2
H75D H 0.8584 0.4898 0.2987 0.074 Uiso 0.238(6) 1 calc R . P B 2
H75E H 0.9371 0.5112 0.3155 0.074 Uiso 0.238(6) 1 calc R . P B 2
H75F H 0.8838 0.5345 0.2690 0.074 Uiso 0.238(6) 1 calc R . P B 2
C801 C 0.8887(19) 0.5369(10) 0.4683(10) 0.089(8) Uani 0.634(10) 1 d D U P A 1
H80A H 0.8501 0.5170 0.4811 0.134 Uiso 0.634(10) 1 calc R . P A 1
H80B H 0.9226 0.5203 0.4453 0.134 Uiso 0.634(10) 1 calc R . P A 1
H80C H 0.9162 0.5495 0.5008 0.134 Uiso 0.634(10) 1 calc R . P A 1
C803 C 0.9052(7) 0.6038(5) 0.4140(6) 0.101(5) Uani 1 1 d . . . . .
H80D H 0.9240 0.5928 0.3787 0.151 Uiso 1 1 calc R . . . .
H80E H 0.8794 0.6320 0.4073 0.151 Uiso 1 1 calc R . . . .
H80F H 0.9466 0.6083 0.4412 0.151 Uiso 1 1 calc R . . . .
C804 C 0.8076(11) 0.6047(6) 0.4721(7) 0.070(4) Uani 0.634(10) 1 d . U P A 1
H80G H 0.8385 0.6153 0.5046 0.084 Uiso 0.634(10) 1 calc R . P A 1
H80H H 0.7924 0.6308 0.4493 0.084 Uiso 0.634(10) 1 calc R . P A 1
C805 C 0.7405(12) 0.5822(7) 0.4927(8) 0.069(4) Uani 0.634(10) 1 d D U P A 1
H80I H 0.7536 0.5528 0.5087 0.083 Uiso 0.634(10) 1 calc R . P A 1
H80J H 0.7180 0.6003 0.5220 0.083 Uiso 0.634(10) 1 calc R . P A 1
C807 C 0.6305(8) 0.5495(4) 0.4676(5) 0.095(4) Uani 1 1 d . . . . .
H80K H 0.6525 0.5225 0.4840 0.143 Uiso 1 1 calc R . . . .
H80L H 0.6059 0.5662 0.4967 0.143 Uiso 1 1 calc R . . . .
H80M H 0.5944 0.5415 0.4376 0.143 Uiso 1 1 calc R . . . .
C808 C 0.6528(6) 0.6163(4) 0.4211(5) 0.075(3) Uani 1 1 d . . . . .
H80N H 0.6201 0.6078 0.3891 0.112 Uiso 1 1 calc R . . . .
H80O H 0.6238 0.6305 0.4498 0.112 Uiso 1 1 calc R . . . .
H80P H 0.6902 0.6372 0.4085 0.112 Uiso 1 1 calc R . . . .
C809 C 0.746(2) 0.5993(12) 0.4806(15) 0.072(5) Uani 0.366(10) 1 d D U P A 2
H80Q H 0.7532 0.6297 0.4660 0.086 Uiso 0.366(10) 1 calc R . P A 2
H80R H 0.7270 0.6023 0.5186 0.086 Uiso 0.366(10) 1 calc R . P A 2
C810 C 0.8185(19) 0.5783(12) 0.4861(14) 0.074(4) Uani 0.366(10) 1 d . U P A 2
H81A H 0.8505 0.5964 0.5118 0.089 Uiso 0.366(10) 1 calc R . P A 2
H81B H 0.8125 0.5489 0.5039 0.089 Uiso 0.366(10) 1 calc R . P A 2
C811 C 0.905(3) 0.5362(16) 0.4481(18) 0.090(11) Uani 0.366(10) 1 d D U P A 2
H81E H 0.9336 0.5295 0.4150 0.134 Uiso 0.366(10) 1 calc R . P A 2
H81C H 0.9394 0.5446 0.4793 0.134 Uiso 0.366(10) 1 calc R . P A 2
H81D H 0.8773 0.5098 0.4585 0.134 Uiso 0.366(10) 1 calc R . P A 2
K2 K 0.72443(10) 0.31597(6) -0.05691(8) 0.0459(4) Uani 1 1 d . . . . .
N903 N 0.8490(5) 0.2608(3) -0.0121(4) 0.072(3) Uani 1 1 d . . . . .
N906 N 0.7738(4) 0.2442(3) -0.1266(3) 0.0532(18) Uani 1 1 d . . . . .
N911 N 0.6199(4) 0.2688(3) 0.0130(3) 0.059(2) Uani 1 1 d . . . . .
N914 N 0.5663(5) 0.3268(3) -0.0832(5) 0.078(3) Uani 1 1 d . . . . .
N923 N 0.7846(5) 0.3884(3) -0.1278(4) 0.066(2) Uani 1 1 d . . . . .
N931 N 0.7480(8) 0.4038(4) -0.0072(6) 0.112(4) Uani 1 1 d . U . . .
C901 C 0.8482(7) 0.2480(5) 0.0467(5) 0.088(4) Uani 1 1 d . . . . .
H90A H 0.8085 0.2264 0.0517 0.132 Uiso 1 1 calc R . . . .
H90B H 0.8958 0.2346 0.0582 0.132 Uiso 1 1 calc R . . . .
H90C H 0.8397 0.2743 0.0696 0.132 Uiso 1 1 calc R . . . .
C902 C 0.9077(8) 0.2926(6) -0.0191(7) 0.124(6) Uani 1 1 d . . . . .
H90D H 0.9000 0.3183 0.0050 0.186 Uiso 1 1 calc R . . . .
H90E H 0.9553 0.2788 -0.0085 0.186 Uiso 1 1 calc R . . . .
H90F H 0.9076 0.3021 -0.0583 0.186 Uiso 1 1 calc R . . . .
C904 C 0.8584(7) 0.2218(5) -0.0473(5) 0.091(4) Uani 1 1 d . . . . .
H90G H 0.8222 0.1990 -0.0366 0.109 Uiso 1 1 calc R . . . .
H90H H 0.9084 0.2096 -0.0391 0.109 Uiso 1 1 calc R . . . .
C905 C 0.8490(6) 0.2296(4) -0.1090(5) 0.081(3) Uani 1 1 d . . . . .
H90I H 0.8849 0.2524 -0.1201 0.097 Uiso 1 1 calc R . . . .
H90J H 0.8605 0.2018 -0.1290 0.097 Uiso 1 1 calc R . . . .
C907 C 0.7194(7) 0.2109(4) -0.1150(6) 0.093(4) Uani 1 1 d . . . . .
H90K H 0.7196 0.2055 -0.0745 0.139 Uiso 1 1 calc R . . . .
H90L H 0.6704 0.2214 -0.1281 0.139 Uiso 1 1 calc R . . . .
H90M H 0.7312 0.1834 -0.1344 0.139 Uiso 1 1 calc R . . . .
C908 C 0.7739(6) 0.2525(4) -0.1869(4) 0.072(3) Uani 1 1 d . . . . .
H90N H 0.8111 0.2752 -0.1945 0.108 Uiso 1 1 calc R . . . .
H90O H 0.7858 0.2250 -0.2065 0.108 Uiso 1 1 calc R . . . .
H90P H 0.7250 0.2630 -0.2002 0.108 Uiso 1 1 calc R . . . .
C909 C 0.6281(7) 0.2216(4) 0.0240(5) 0.077(3) Uani 1 1 d . . . . .
H90Q H 0.6808 0.2142 0.0283 0.116 Uiso 1 1 calc R . . . .
H90R H 0.6037 0.2141 0.0586 0.116 Uiso 1 1 calc R . . . .
H90S H 0.6055 0.2047 -0.0073 0.116 Uiso 1 1 calc R . . . .
C910 C 0.6437(7) 0.2929(4) 0.0638(5) 0.085(4) Uani 1 1 d . . . . .
H91A H 0.6928 0.2825 0.0768 0.127 Uiso 1 1 calc R . . . .
H91B H 0.6458 0.3248 0.0556 0.127 Uiso 1 1 calc R . . . .
H91C H 0.6084 0.2877 0.0931 0.127 Uiso 1 1 calc R . . . .
C912 C 0.5489(19) 0.2906(12) 0.0045(14) 0.061(6) Uani 0.379(15) 1 d . U P C 1
H91D H 0.5512 0.3205 0.0215 0.073 Uiso 0.379(15) 1 calc R . P C 1
H91E H 0.5105 0.2733 0.0232 0.073 Uiso 0.379(15) 1 calc R . P C 1
C913 C 0.5293(17) 0.2942(12) -0.0561(15) 0.077(6) Uani 0.379(15) 1 d . U P C 1
H91F H 0.5393 0.2654 -0.0742 0.092 Uiso 0.379(15) 1 calc R . P C 1
H91G H 0.4756 0.3000 -0.0609 0.092 Uiso 0.379(15) 1 calc R . P C 1
C915 C 0.549(4) 0.376(2) -0.079(4) 0.118(15) Uani 0.379(15) 1 d . U P C 1
H91H H 0.5827 0.3927 -0.1017 0.176 Uiso 0.379(15) 1 calc R . P C 1
H91I H 0.4979 0.3812 -0.0921 0.176 Uiso 0.379(15) 1 calc R . P C 1
H91J H 0.5555 0.3852 -0.0395 0.176 Uiso 0.379(15) 1 calc R . P C 1
C916 C 0.566(2) 0.3161(17) -0.145(2) 0.112(10) Uani 0.379(15) 1 d . U P C 1
H91K H 0.5930 0.3393 -0.1643 0.168 Uiso 0.379(15) 1 calc R . P C 1
H91L H 0.5911 0.2875 -0.1500 0.168 Uiso 0.379(15) 1 calc R . P C 1
H91M H 0.5155 0.3144 -0.1601 0.168 Uiso 0.379(15) 1 calc R . P C 1
C917 C 0.5399(11) 0.2726(7) -0.0062(9) 0.065(5) Uani 0.621(15) 1 d . U P C 2
H91N H 0.5082 0.2662 0.0255 0.078 Uiso 0.621(15) 1 calc R . P C 2
H91O H 0.5285 0.2505 -0.0361 0.078 Uiso 0.621(15) 1 calc R . P C 2
C918 C 0.5238(10) 0.3185(7) -0.0281(9) 0.075(5) Uani 0.621(15) 1 d . U P C 2
H91P H 0.5394 0.3407 0.0006 0.090 Uiso 0.621(15) 1 calc R . P C 2
H91Q H 0.4700 0.3219 -0.0361 0.090 Uiso 0.621(15) 1 calc R . P C 2
C919 C 0.5491(13) 0.2919(8) -0.1236(11) 0.097(7) Uani 0.621(15) 1 d . U P C 2
H91R H 0.5699 0.2638 -0.1097 0.146 Uiso 0.621(15) 1 calc R . P C 2
H91S H 0.4954 0.2891 -0.1290 0.146 Uiso 0.621(15) 1 calc R . P C 2
H91T H 0.5705 0.2993 -0.1594 0.146 Uiso 0.621(15) 1 calc R . P C 2
C920 C 0.536(2) 0.3672(11) -0.1033(19) 0.106(12) Uani 0.621(15) 1 d . U P C 2
H92A H 0.5480 0.3908 -0.0760 0.159 Uiso 0.621(15) 1 calc R . P C 2
H92B H 0.5578 0.3746 -0.1391 0.159 Uiso 0.621(15) 1 calc R . P C 2
H92C H 0.4827 0.3644 -0.1087 0.159 Uiso 0.621(15) 1 calc R . P C 2
C921 C 0.7302(9) 0.3937(7) -0.1707(6) 0.142(7) Uani 1 1 d . . . . .
H92D H 0.6830 0.4012 -0.1544 0.213 Uiso 1 1 calc R . . . .
H92E H 0.7445 0.4176 -0.1958 0.213 Uiso 1 1 calc R . . . .
H92F H 0.7248 0.3660 -0.1919 0.213 Uiso 1 1 calc R . . . .
C922 C 0.8528(8) 0.3775(5) -0.1540(7) 0.116(5) Uani 1 1 d . . . . .
H92G H 0.8923 0.3735 -0.1250 0.174 Uiso 1 1 calc R . . . .
H92H H 0.8463 0.3499 -0.1754 0.174 Uiso 1 1 calc R . . . .
H92I H 0.8661 0.4015 -0.1792 0.174 Uiso 1 1 calc R . . . .
C924 C 0.7965(10) 0.4289(5) -0.0952(7) 0.121(6) Uani 1 1 d . . . . .
H92J H 0.8462 0.4276 -0.0763 0.145 Uiso 0.621(15) 1 calc R . P C 1
H92K H 0.7958 0.4545 -0.1211 0.145 Uiso 0.621(15) 1 calc R . P C 1
H92L H 0.8483 0.4378 -0.1005 0.145 Uiso 0.379(15) 1 calc R . P C 2
H92M H 0.7651 0.4519 -0.1138 0.145 Uiso 0.379(15) 1 calc R . P C 2
C925 C 0.7425(14) 0.4364(7) -0.0533(10) 0.087(6) Uani 0.621(15) 1 d . U P C 1
H92N H 0.6923 0.4350 -0.0714 0.104 Uiso 0.621(15) 1 calc R . P C 1
H92O H 0.7495 0.4666 -0.0376 0.104 Uiso 0.621(15) 1 calc R . P C 1
C926 C 0.7036(17) 0.4151(9) 0.0356(11) 0.112(8) Uani 0.621(15) 1 d . U P C 1
H92P H 0.7085 0.3929 0.0655 0.167 Uiso 0.621(15) 1 calc R . P C 1
H92Q H 0.7184 0.4442 0.0506 0.167 Uiso 0.621(15) 1 calc R . P C 1
H92R H 0.6520 0.4164 0.0214 0.167 Uiso 0.621(15) 1 calc R . P C 1
C927 C 0.8268(19) 0.4013(12) 0.0156(15) 0.157(13) Uani 0.621(15) 1 d . U P C 1
H92S H 0.8592 0.3932 -0.0146 0.235 Uiso 0.621(15) 1 calc R . P C 1
H92T H 0.8418 0.4302 0.0310 0.235 Uiso 0.621(15) 1 calc R . P C 1
H92U H 0.8308 0.3788 0.0453 0.235 Uiso 0.621(15) 1 calc R . P C 1
C928 C 0.785(2) 0.4330(13) -0.0365(17) 0.088(7) Uani 0.379(15) 1 d . U P C 2
H92V H 0.8351 0.4352 -0.0178 0.106 Uiso 0.379(15) 1 calc R . P C 2
H92W H 0.7611 0.4620 -0.0313 0.106 Uiso 0.379(15) 1 calc R . P C 2
C929 C 0.662(3) 0.4286(18) -0.001(2) 0.145(19) Uani 0.379(15) 1 d . U P C 2
H H 0.6372 0.4316 -0.0380 0.217 Uiso 0.379(15) 1 calc R . P C 2
H92X H 0.6316 0.4102 0.0230 0.217 Uiso 0.379(15) 1 calc R . P C 2
H92Y H 0.6684 0.4581 0.0162 0.217 Uiso 0.379(15) 1 calc R . P C 2
C930 C 0.777(4) 0.401(2) 0.045(2) 0.16(2) Uani 0.379(15) 1 d . U P C 2
H93A H 0.7486 0.3796 0.0658 0.239 Uiso 0.379(15) 1 calc R . P C 2
H93B H 0.8283 0.3918 0.0437 0.239 Uiso 0.379(15) 1 calc R . P C 2
H93C H 0.7739 0.4304 0.0625 0.239 Uiso 0.379(15) 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.9447(8) . ?
Sn1 Sn3 2.9312(7) . ?
Sn1 Sn4 2.9284(7) . ?
Sn1 Si1 2.641(2) . ?
Sn2 Sn6 2.9662(7) . ?
Sn2 Sn7 2.9662(7) . ?
Sn2 Sn8 3.1694(8) . ?
Sn3 Sn5 2.9632(7) . ?
Sn3 Sn6 2.9467(8) . ?
Sn3 Sn10 3.2119(8) . ?
Sn4 Sn5 2.9402(7) . ?
Sn4 Sn7 2.9448(8) . ?
Sn4 Sn9 3.2478(8) . ?
Sn5 Sn9 2.9981(7) . ?
Sn5 Sn10 3.0076(7) . ?
Sn5 Si5 2.675(2) . ?
Sn6 Sn8 2.9833(8) . ?
Sn6 Sn10 3.0351(8) . ?
Sn6 Si6 2.678(2) . ?
Sn7 Sn8 2.9852(8) . ?
Sn7 Sn9 3.0004(8) . ?
Sn7 Si7 2.675(2) . ?
Sn8 Sn9 3.0291(8) . ?
Sn8 Sn10 3.0309(8) . ?
Sn8 K1 3.5675(19) . ?
Sn9 Sn10 3.0222(8) . ?
Sn9 K1 4.064(2) . ?
Sn10 K1 3.895(2) . ?
K1 N802 2.774(8) . ?
K1 N806 2.835(8) . ?
Si1 Si11 2.352(3) . ?
Si1 Si12 2.342(3) . ?
Si1 Si13 2.344(3) . ?
Si5 Si51 2.337(3) . ?
Si5 Si52 2.343(3) . ?
Si5 Si53 2.354(3) . ?
Si6 Si61 2.340(3) . ?
Si6 Si62 2.352(3) . ?
Si6 Si63 2.369(14) . ?
Si6 Si64 2.317(19) . ?
Si7 Si71 2.350(3) . ?
Si7 Si72 2.412(5) . ?
Si7 Si73 2.291(4) . ?
Si7 Si74 2.015(13) . ?
Si7 Si75 2.691(14) . ?
Si11 C111 1.874(9) . ?
Si11 C112 2.100(11) . ?
Si11 C113 1.833(14) . ?
Si12 C121 1.881(8) . ?
Si12 C122 1.874(9) . ?
Si12 C123 1.888(10) . ?
Si13 C131 1.867(8) . ?
Si13 C132 1.861(9) . ?
Si13 C133 1.874(8) . ?
Si51 C511 1.862(11) . ?
Si51 C512 1.869(11) . ?
Si51 C513 1.879(9) . ?
Si52 C521 1.876(13) . ?
Si52 C522 1.855(9) . ?
Si52 C523 1.865(14) . ?
Si53 C531 1.892(10) . ?
Si53 C532 1.912(10) . ?
Si53 C533 1.888(10) . ?
Si61 C611 1.911(12) . ?
Si61 C612 1.868(11) . ?
Si61 C613 1.875(10) . ?
Si62 C621 1.854(11) . ?
Si62 C622 1.895(9) . ?
Si62 C623 1.871(11) . ?
Si63 C631 1.80(2) . ?
Si63 C632 2.20(2) . ?
Si63 C633 1.75(2) . ?
Si64 C641 2.36(4) . ?
Si64 C642 1.57(3) . ?
Si64 C643 2.05(4) . ?
Si71 C711 1.885(11) . ?
Si71 C712 1.863(10) . ?
Si71 C713 1.872(13) . ?
Si72 C721 1.876(14) . ?
Si72 C722 1.893(16) . ?
Si72 C723 1.84(2) . ?
Si73 C731 1.827(12) . ?
Si73 C732 1.898(14) . ?
Si73 C733 1.921(13) . ?
Si74 C741 1.963(19) . ?
Si74 C742 1.974(18) . ?
Si74 C746 1.98(2) . ?
Si75 C731 2.300(18) . ?
Si75 C751 1.88(4) . ?
Si75 C752 1.84(4) . ?
N802 C801 1.438(18) . ?
N802 C803 1.425(14) . ?
N802 C804 1.59(2) . ?
N802 C810 1.42(4) . ?
N802 C811 1.44(2) . ?
N806 C805 1.456(15) . ?
N806 C807 1.473(15) . ?
N806 C808 1.450(12) . ?
N806 C809 1.480(19) . ?
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 C114 1.583(17) . ?
C113 C115 1.556(15) . ?
C113 C116 1.513(15) . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C116 H11M 0.9800 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C121 K1 3.288(8) 2_645 ?
C121 H12C 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
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 H53A 0.9800 . ?
C531 H53B 0.9800 . ?
C531 H53C 0.9800 . ?
C532 H53D 0.9800 . ?
C532 H53E 0.9800 . ?
C532 H53F 0.9800 . ?
C533 C534 1.555(15) . ?
C533 C535 1.534(16) . ?
C533 C536 1.528(13) . ?
C534 H53G 0.9800 . ?
C534 H53H 0.9800 . ?
C534 H53I 0.9800 . ?
C535 H53J 0.9800 . ?
C535 H53K 0.9800 . ?
C535 H53L 0.9800 . ?
C536 H53M 0.9800 . ?
C536 H53N 0.9800 . ?
C536 H53O 0.9800 . ?
C611 H61A 0.9800 . ?
C611 H61B 0.9800 . ?
C611 H61C 0.9800 . ?
C612 H61D 0.9800 . ?
C612 H61E 0.9800 . ?
C612 H61F 0.9800 . ?
C613 H61G 0.9800 . ?
C613 H61H 0.9800 . ?
C613 H61I 0.9800 . ?
C621 H62A 0.9800 . ?
C621 H62B 0.9800 . ?
C621 H62C 0.9800 . ?
C622 H62D 0.9800 . ?
C622 H62E 0.9800 . ?
C622 H62F 0.9800 . ?
C623 H62G 0.9800 . ?
C623 H62H 0.9800 . ?
C623 H62I 0.9800 . ?
C631 H63A 0.9800 . ?
C631 H63B 0.9800 . ?
C631 H63C 0.9800 . ?
C632 H63D 0.9800 . ?
C632 H63E 0.9800 . ?
C632 H63F 0.9800 . ?
C633 C634 1.551(17) . ?
C633 C635 1.564(19) . ?
C633 C636 1.592(17) . ?
C634 H63G 0.9800 . ?
C634 H63H 0.9800 . ?
C634 H63I 0.9800 . ?
C635 H63J 0.9800 . ?
C635 H63K 0.9800 . ?
C635 H63L 0.9800 . ?
C636 H63M 0.9800 . ?
C636 H63N 0.9800 . ?
C636 H63O 0.9800 . ?
C641 H64A 0.9800 . ?
C641 H64B 0.9800 . ?
C641 H64C 0.9800 . ?
C642 H64D 0.9800 . ?
C642 H64E 0.9800 . ?
C642 H64F 0.9800 . ?
C643 C644 1.58(2) . ?
C643 C645 1.578(19) . ?
C643 C646 1.34(7) . ?
C644 H64G 0.9800 . ?
C644 H64H 0.9800 . ?
C644 H64I 0.9800 . ?
C645 H64J 0.9800 . ?
C645 H64K 0.9800 . ?
C645 H64L 0.9800 . ?
C646 H64M 0.9800 . ?
C646 H64N 0.9800 . ?
C646 H64O 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 H73A 0.9800 . ?
C731 H73B 0.9800 . ?
C731 H73C 0.9800 . ?
C731 H73D 0.9800 . ?
C731 H73E 0.9800 . ?
C731 H73F 0.9800 . ?
C732 H73G 0.9800 . ?
C732 H73H 0.9800 . ?
C732 H73I 0.9800 . ?
C733 C734 1.512(14) . ?
C733 C735 1.518(15) . ?
C733 C736 1.516(14) . ?
C734 H73J 0.9800 . ?
C734 H73K 0.9800 . ?
C734 H73L 0.9800 . ?
C735 H73M 0.9800 . ?
C735 H73N 0.9800 . ?
C735 H73O 0.9800 . ?
C736 H73P 0.9800 . ?
C736 H73Q 0.9800 . ?
C736 H73R 0.9800 . ?
C741 H74D 0.9800 . ?
C741 H74E 0.9800 . ?
C741 H74F 0.9800 . ?
C742 C743 1.538(19) . ?
C742 C744 1.537(19) . ?
C742 C745 1.535(19) . ?
C743 H74G 0.9800 . ?
C743 H74H 0.9800 . ?
C743 H74I 0.9800 . ?
C744 H74J 0.9800 . ?
C744 H74K 0.9800 . ?
C744 H74L 0.9800 . ?
C745 H74M 0.9800 . ?
C745 H74N 0.9800 . ?
C745 H74O 0.9800 . ?
C746 H74A 0.9800 . ?
C746 H74B 0.9800 . ?
C746 H74C 0.9800 . ?
C751 H75A 0.9800 . ?
C751 H75B 0.9800 . ?
C751 H75C 0.9800 . ?
C752 H75D 0.9800 . ?
C752 H75E 0.9800 . ?
C752 H75F 0.9800 . ?
C801 H80A 0.9800 . ?
C801 H80B 0.9800 . ?
C801 H80C 0.9800 . ?
C803 H80D 0.9800 . ?
C803 H80E 0.9800 . ?
C803 H80F 0.9800 . ?
C804 H80G 0.9900 . ?
C804 H80H 0.9900 . ?
C804 C805 1.49(3) . ?
C805 H80I 0.9900 . ?
C805 H80J 0.9900 . ?
C807 H80K 0.9800 . ?
C807 H80L 0.9800 . ?
C807 H80M 0.9800 . ?
C808 H80N 0.9800 . ?
C808 H80O 0.9800 . ?
C808 H80P 0.9800 . ?
C809 H80Q 0.9900 . ?
C809 H80R 0.9900 . ?
C809 C810 1.45(6) . ?
C810 H81A 0.9900 . ?
C810 H81B 0.9900 . ?
C811 H81E 0.9800 . ?
C811 H81C 0.9800 . ?
C811 H81D 0.9800 . ?
K2 N903 2.964(8) . ?
K2 N906 2.895(8) . ?
K2 N911 2.945(8) . ?
K2 N914 2.922(8) . ?
K2 N923 2.997(8) . ?
K2 N931 2.924(13) . ?
N903 C901 1.457(13) . ?
N903 C902 1.445(16) . ?
N903 C904 1.457(16) . ?
N906 C905 1.474(13) . ?
N906 C907 1.440(13) . ?
N906 C908 1.462(12) . ?
N911 C909 1.451(13) . ?
N911 C910 1.465(14) . ?
N911 C912 1.45(3) . ?
N911 C917 1.50(2) . ?
N914 C913 1.37(3) . ?
N914 C915 1.52(7) . ?
N914 C916 1.51(5) . ?
N914 C918 1.57(2) . ?
N914 C919 1.45(3) . ?
N914 C920 1.41(4) . ?
N923 C921 1.399(15) . ?
N923 C922 1.447(15) . ?
N923 C924 1.458(16) . ?
N931 C925 1.48(3) . ?
N931 C926 1.37(2) . ?
N931 C927 1.51(3) . ?
N931 C928 1.33(4) . ?
N931 C929 1.74(5) . ?
N931 C930 1.32(5) . ?
C901 H90A 0.9800 . ?
C901 H90B 0.9800 . ?
C901 H90C 0.9800 . ?
C902 H90D 0.9800 . ?
C902 H90E 0.9800 . ?
C902 H90F 0.9800 . ?
C904 H90G 0.9900 . ?
C904 H90H 0.9900 . ?
C904 C905 1.496(16) . ?
C905 H90I 0.9900 . ?
C905 H90J 0.9900 . ?
C907 H90K 0.9800 . ?
C907 H90L 0.9800 . ?
C907 H90M 0.9800 . ?
C908 H90N 0.9800 . ?
C908 H90O 0.9800 . ?
C908 H90P 0.9800 . ?
C909 H90Q 0.9800 . ?
C909 H90R 0.9800 . ?
C909 H90S 0.9800 . ?
C910 H91A 0.9800 . ?
C910 H91B 0.9800 . ?
C910 H91C 0.9800 . ?
C912 H91D 0.9900 . ?
C912 H91E 0.9900 . ?
C912 C913 1.48(5) . ?
C913 H91F 0.9900 . ?
C913 H91G 0.9900 . ?
C915 H91H 0.9800 . ?
C915 H91I 0.9800 . ?
C915 H91J 0.9800 . ?
C916 H91K 0.9800 . ?
C916 H91L 0.9800 . ?
C916 H91M 0.9800 . ?
C917 H91N 0.9900 . ?
C917 H91O 0.9900 . ?
C917 C918 1.50(3) . ?
C918 H91P 0.9900 . ?
C918 H91Q 0.9900 . ?
C919 H91R 0.9800 . ?
C919 H91S 0.9800 . ?
C919 H91T 0.9800 . ?
C920 H92A 0.9800 . ?
C920 H92B 0.9800 . ?
C920 H92C 0.9800 . ?
C921 H92D 0.9800 . ?
C921 H92E 0.9800 . ?
C921 H92F 0.9800 . ?
C922 H92G 0.9800 . ?
C922 H92H 0.9800 . ?
C922 H92I 0.9800 . ?
C924 H92J 0.9900 . ?
C924 H92K 0.9900 . ?
C924 H92L 0.9900 . ?
C924 H92M 0.9900 . ?
C924 C925 1.45(3) . ?
C924 C928 1.43(4) . ?
C925 H92N 0.9900 . ?
C925 H92O 0.9900 . ?
C926 H92P 0.9800 . ?
C926 H92Q 0.9800 . ?
C926 H92R 0.9800 . ?
C927 H92S 0.9800 . ?
C927 H92T 0.9800 . ?
C927 H92U 0.9800 . ?
C928 H92V 0.9900 . ?
C928 H92W 0.9900 . ?
C929 H 0.9800 . ?
C929 H92X 0.9800 . ?
C929 H92Y 0.9800 . ?
C930 H93A 0.9800 . ?
C930 H93B 0.9800 . ?
C930 H93C 0.9800 . ?

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
Sn3 Sn1 Sn2 107.44(2) . . ?
Sn4 Sn1 Sn2 107.06(2) . . ?
Sn4 Sn1 Sn3 107.86(2) . . ?
Si1 Sn1 Sn2 114.04(5) . . ?
Si1 Sn1 Sn3 109.69(5) . . ?
Si1 Sn1 Sn4 110.51(4) . . ?
Sn1 Sn2 Sn6 72.771(19) . . ?
Sn1 Sn2 Sn7 73.071(18) . . ?
Sn1 Sn2 Sn8 93.22(2) . . ?
Sn6 Sn2 Sn7 103.38(2) . . ?
Sn6 Sn2 Sn8 58.073(17) . . ?
Sn7 Sn2 Sn8 58.114(16) . . ?
Sn1 Sn3 Sn5 72.482(19) . . ?
Sn1 Sn3 Sn6 73.246(19) . . ?
Sn1 Sn3 Sn10 93.95(2) . . ?
Sn5 Sn3 Sn10 58.126(15) . . ?
Sn6 Sn3 Sn5 103.54(2) . . ?
Sn6 Sn3 Sn10 58.864(17) . . ?
Sn1 Sn4 Sn5 72.853(19) . . ?
Sn1 Sn4 Sn7 73.616(18) . . ?
Sn1 Sn4 Sn9 93.496(18) . . ?
Sn5 Sn4 Sn7 102.84(2) . . ?
Sn5 Sn4 Sn9 57.703(16) . . ?
Sn7 Sn4 Sn9 57.712(17) . . ?
Sn3 Sn5 Sn9 112.94(2) . . ?
Sn3 Sn5 Sn10 65.083(18) . . ?
Sn4 Sn5 Sn3 106.70(2) . . ?
Sn4 Sn5 Sn9 66.305(19) . . ?
Sn4 Sn5 Sn10 113.70(2) . . ?
Sn9 Sn5 Sn10 60.427(19) . . ?
Si5 Sn5 Sn3 124.57(5) . . ?
Si5 Sn5 Sn4 123.95(5) . . ?
Si5 Sn5 Sn9 107.23(5) . . ?
Si5 Sn5 Sn10 107.68(5) . . ?
Sn2 Sn6 Sn8 64.378(19) . . ?
Sn2 Sn6 Sn10 112.30(2) . . ?
Sn3 Sn6 Sn2 106.47(2) . . ?
Sn3 Sn6 Sn8 112.21(2) . . ?
Sn3 Sn6 Sn10 64.933(19) . . ?
Sn8 Sn6 Sn10 60.470(17) . . ?
Si6 Sn6 Sn2 124.20(5) . . ?
Si6 Sn6 Sn3 126.76(5) . . ?
Si6 Sn6 Sn8 104.06(5) . . ?
Si6 Sn6 Sn10 104.97(5) . . ?
Sn2 Sn7 Sn8 64.354(18) . . ?
Sn2 Sn7 Sn9 112.92(2) . . ?
Sn4 Sn7 Sn2 106.07(2) . . ?
Sn4 Sn7 Sn8 113.04(2) . . ?
Sn4 Sn7 Sn9 66.22(2) . . ?
Sn8 Sn7 Sn9 60.802(18) . . ?
Si7 Sn7 Sn2 127.64(6) . . ?
Si7 Sn7 Sn4 124.11(6) . . ?
Si7 Sn7 Sn8 103.95(6) . . ?
Si7 Sn7 Sn9 100.94(6) . . ?
Sn2 Sn8 K1 176.63(4) . . ?
Sn6 Sn8 Sn2 57.549(16) . . ?
Sn6 Sn8 Sn7 102.51(2) . . ?
Sn6 Sn8 Sn9 106.67(2) . . ?
Sn6 Sn8 Sn10 60.611(17) . . ?
Sn6 Sn8 K1 119.59(4) . . ?
Sn7 Sn8 Sn2 57.531(17) . . ?
Sn7 Sn8 Sn9 59.846(17) . . ?
Sn7 Sn8 Sn10 106.02(2) . . ?
Sn7 Sn8 K1 125.75(4) . . ?
Sn9 Sn8 Sn2 106.68(2) . . ?
Sn9 Sn8 Sn10 59.83(2) . . ?
Sn9 Sn8 K1 75.57(3) . . ?
Sn10 Sn8 Sn2 106.98(2) . . ?
Sn10 Sn8 K1 71.83(4) . . ?
Sn4 Sn9 K1 161.92(3) . . ?
Sn5 Sn9 Sn4 55.992(17) . . ?
Sn5 Sn9 Sn7 100.16(2) . . ?
Sn5 Sn9 Sn8 104.62(2) . . ?
Sn5 Sn9 Sn10 59.941(17) . . ?
Sn5 Sn9 K1 121.95(4) . . ?
Sn7 Sn9 Sn4 56.070(16) . . ?
Sn7 Sn9 Sn8 59.351(18) . . ?
Sn7 Sn9 Sn10 105.85(2) . . ?
Sn7 Sn9 K1 110.56(3) . . ?
Sn8 Sn9 Sn4 103.940(19) . . ?
Sn8 Sn9 K1 58.22(3) . . ?
Sn10 Sn9 Sn4 105.106(19) . . ?
Sn10 Sn9 Sn8 60.115(17) . . ?
Sn10 Sn9 K1 64.74(3) . . ?
Sn3 Sn10 K1 164.15(3) . . ?
Sn5 Sn10 Sn3 56.792(17) . . ?
Sn5 Sn10 Sn6 100.40(2) . . ?
Sn5 Sn10 Sn8 104.34(2) . . ?
Sn5 Sn10 Sn9 59.631(16) . . ?
Sn5 Sn10 K1 127.27(4) . . ?
Sn6 Sn10 Sn3 56.202(16) . . ?
Sn6 Sn10 K1 109.15(3) . . ?
Sn8 Sn10 Sn3 104.044(19) . . ?
Sn8 Sn10 Sn6 58.919(19) . . ?
Sn8 Sn10 K1 60.49(3) . . ?
Sn9 Sn10 Sn3 105.67(2) . . ?
Sn9 Sn10 Sn6 105.54(2) . . ?
Sn9 Sn10 Sn8 60.055(18) . . ?
Sn9 Sn10 K1 70.69(3) . . ?
Sn8 K1 Sn9 46.20(3) . . ?
Sn8 K1 Sn10 47.68(3) . . ?
Sn10 K1 Sn9 44.57(2) . . ?
N802 K1 Sn8 141.3(2) . . ?
N802 K1 Sn9 99.5(2) . . ?
N802 K1 Sn10 125.0(2) . . ?
N802 K1 N806 65.4(3) . . ?
N806 K1 Sn8 141.3(2) . . ?
N806 K1 Sn9 120.59(19) . . ?
N806 K1 Sn10 95.8(2) . . ?
Si11 Si1 Sn1 113.27(11) . . ?
Si12 Si1 Sn1 107.34(9) . . ?
Si12 Si1 Si11 106.50(12) . . ?
Si12 Si1 Si13 106.73(11) . . ?
Si13 Si1 Sn1 106.21(9) . . ?
Si13 Si1 Si11 116.30(12) . . ?
Si51 Si5 Sn5 116.34(10) . . ?
Si51 Si5 Si52 107.57(12) . . ?
Si51 Si5 Si53 115.86(13) . . ?
Si52 Si5 Sn5 101.36(10) . . ?
Si52 Si5 Si53 115.11(13) . . ?
Si53 Si5 Sn5 99.80(10) . . ?
Si61 Si6 Sn6 112.72(10) . . ?
Si61 Si6 Si62 108.27(12) . . ?
Si61 Si6 Si63 117.1(4) . . ?
Si62 Si6 Sn6 108.45(10) . . ?
Si62 Si6 Si63 108.7(3) . . ?
Si63 Si6 Sn6 101.2(4) . . ?
Si64 Si6 Sn6 98.3(5) . . ?
Si64 Si6 Si61 110.0(6) . . ?
Si64 Si6 Si62 118.9(5) . . ?
Sn7 Si7 Si75 108.2(3) . . ?
Si71 Si7 Sn7 109.86(11) . . ?
Si71 Si7 Si72 108.71(17) . . ?
Si71 Si7 Si75 101.0(3) . . ?
Si72 Si7 Sn7 95.81(13) . . ?
Si73 Si7 Sn7 110.97(12) . . ?
Si73 Si7 Si71 115.12(16) . . ?
Si73 Si7 Si72 114.69(19) . . ?
Si74 Si7 Sn7 111.6(4) . . ?
Si74 Si7 Si71 111.5(4) . . ?
Si74 Si7 Si75 114.3(5) . . ?
C111 Si11 Si1 109.0(3) . . ?
C111 Si11 C112 106.3(5) . . ?
C112 Si11 Si1 105.9(3) . . ?
C113 Si11 Si1 120.0(4) . . ?
C113 Si11 C111 112.3(5) . . ?
C113 Si11 C112 102.1(5) . . ?
C121 Si12 Si1 112.7(3) . . ?
C121 Si12 C123 105.4(5) . . ?
C122 Si12 Si1 112.4(3) . . ?
C122 Si12 C121 107.1(4) . . ?
C122 Si12 C123 106.8(5) . . ?
C123 Si12 Si1 112.0(3) . . ?
C131 Si13 Si1 111.0(3) . . ?
C131 Si13 C133 107.2(4) . . ?
C132 Si13 Si1 108.2(3) . . ?
C132 Si13 C131 108.0(4) . . ?
C132 Si13 C133 107.1(4) . . ?
C133 Si13 Si1 115.1(3) . . ?
C511 Si51 Si5 109.8(4) . . ?
C511 Si51 C512 106.0(6) . . ?
C511 Si51 C513 108.7(5) . . ?
C512 Si51 Si5 112.1(4) . . ?
C512 Si51 C513 105.7(5) . . ?
C513 Si51 Si5 114.2(3) . . ?
C521 Si52 Si5 108.7(4) . . ?
C522 Si52 Si5 115.7(4) . . ?
C522 Si52 C521 104.5(5) . . ?
C522 Si52 C523 109.9(7) . . ?
C523 Si52 Si5 110.8(4) . . ?
C523 Si52 C521 106.6(8) . . ?
C531 Si53 Si5 107.9(4) . . ?
C531 Si53 C532 110.5(6) . . ?
C532 Si53 Si5 107.6(4) . . ?
C533 Si53 Si5 117.2(3) . . ?
C533 Si53 C531 107.2(5) . . ?
C533 Si53 C532 106.4(5) . . ?
C611 Si61 Si6 111.5(4) . . ?
C612 Si61 Si6 109.1(3) . . ?
C612 Si61 C611 108.3(6) . . ?
C612 Si61 C613 105.5(5) . . ?
C613 Si61 Si6 115.2(4) . . ?
C613 Si61 C611 107.0(6) . . ?
C621 Si62 Si6 111.0(4) . . ?
C621 Si62 C622 108.1(5) . . ?
C621 Si62 C623 106.3(7) . . ?
C622 Si62 Si6 113.0(3) . . ?
C623 Si62 Si6 111.1(4) . . ?
C623 Si62 C622 107.0(5) . . ?
C631 Si63 Si6 109.9(9) . . ?
C631 Si63 C632 97.9(11) . . ?
C632 Si63 Si6 95.6(6) . . ?
C633 Si63 Si6 121.8(9) . . ?
C633 Si63 C631 120.5(10) . . ?
C633 Si63 C632 103.8(10) . . ?
Si6 Si64 C641 95.8(11) . . ?
C642 Si64 Si6 132.1(15) . . ?
C642 Si64 C641 94.9(19) . . ?
C642 Si64 C643 107.5(18) . . ?
C643 Si64 Si6 118.1(12) . . ?
C643 Si64 C641 94.0(13) . . ?
C711 Si71 Si7 114.3(5) . . ?
C712 Si71 Si7 109.6(3) . . ?
C712 Si71 C711 106.9(5) . . ?
C712 Si71 C713 107.7(5) . . ?
C713 Si71 Si7 111.5(4) . . ?
C713 Si71 C711 106.5(7) . . ?
C721 Si72 Si7 116.6(5) . . ?
C721 Si72 C722 105.5(8) . . ?
C722 Si72 Si7 107.6(5) . . ?
C723 Si72 Si7 111.0(8) . . ?
C723 Si72 C721 107.4(10) . . ?
C723 Si72 C722 108.5(11) . . ?
C731 Si73 Si7 113.0(5) . . ?
C731 Si73 C732 105.5(7) . . ?
C731 Si73 C733 105.2(6) . . ?
C732 Si73 Si7 107.8(4) . . ?
C732 Si73 C733 108.2(6) . . ?
C733 Si73 Si7 116.6(4) . . ?
C741 Si74 Si7 102.2(14) . . ?
C741 Si74 C742 111.0(19) . . ?
C741 Si74 C746 103(3) . . ?
C742 Si74 Si7 125.9(10) . . ?
C742 Si74 C746 105(2) . . ?
C746 Si74 Si7 108(2) . . ?
C731 Si75 Si7 86.9(6) . . ?
C751 Si75 Si7 115.0(15) . . ?
C751 Si75 C731 115.5(15) . . ?
C752 Si75 Si7 113.8(13) . . ?
C752 Si75 C731 119.9(14) . . ?
C752 Si75 C751 105.4(18) . . ?
C801 N802 K1 101.6(17) . . ?
C801 N802 C804 112.4(13) . . ?
C803 N802 K1 120.3(7) . . ?
C803 N802 C801 115.4(18) . . ?
C803 N802 C804 98.9(11) . . ?
C803 N802 C811 100(3) . . ?
C804 N802 K1 108.4(8) . . ?
C810 N802 K1 107.0(14) . . ?
C810 N802 C803 123.4(17) . . ?
C810 N802 C811 104(2) . . ?
C811 N802 K1 97(3) . . ?
C805 N806 K1 107.8(11) . . ?
C805 N806 C807 102.0(12) . . ?
C807 N806 K1 107.4(7) . . ?
C807 N806 C809 122.2(19) . . ?
C808 N806 K1 113.1(6) . . ?
C808 N806 C805 118.8(11) . . ?
C808 N806 C807 106.6(9) . . ?
C808 N806 C809 98.6(17) . . ?
C809 N806 K1 109(2) . . ?
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 . . ?
C114 C113 Si11 108.0(10) . . ?
C115 C113 Si11 110.1(9) . . ?
C115 C113 C114 105.2(11) . . ?
C116 C113 Si11 100.9(9) . . ?
C116 C113 C114 113.5(12) . . ?
C116 C113 C115 118.7(11) . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C113 C116 H11M 109.5 . . ?
C113 C116 H11N 109.5 . . ?
C113 C116 H11O 109.5 . . ?
H11M C116 H11N 109.5 . . ?
H11M C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
K1 C121 H12C 78.7 2_645 . ?
K1 C121 H12A 78.4 2_645 . ?
K1 C121 H12B 55.4 2_645 . ?
Si12 C121 K1 164.9(4) . 2_645 ?
Si12 C121 H12C 109.5 . . ?
Si12 C121 H12A 109.5 . . ?
Si12 C121 H12B 109.5 . . ?
H12C C121 H12A 109.5 . . ?
H12C C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
Si12 C122 H12D 109.5 . . ?
Si12 C122 H12E 109.5 . . ?
Si12 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si12 C123 H12G 109.5 . . ?
Si12 C123 H12H 109.5 . . ?
Si12 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si13 C131 H13A 109.5 . . ?
Si13 C131 H13B 109.5 . . ?
Si13 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
Si13 C132 H13D 109.5 . . ?
Si13 C132 H13E 109.5 . . ?
Si13 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
Si13 C133 H13G 109.5 . . ?
Si13 C133 H13H 109.5 . . ?
Si13 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
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 H53A 109.5 . . ?
Si53 C531 H53B 109.5 . . ?
Si53 C531 H53C 109.5 . . ?
H53A C531 H53B 109.5 . . ?
H53A C531 H53C 109.5 . . ?
H53B C531 H53C 109.5 . . ?
Si53 C532 H53D 109.5 . . ?
Si53 C532 H53E 109.5 . . ?
Si53 C532 H53F 109.5 . . ?
H53D C532 H53E 109.5 . . ?
H53D C532 H53F 109.5 . . ?
H53E C532 H53F 109.5 . . ?
C534 C533 Si53 109.5(8) . . ?
C535 C533 Si53 108.0(7) . . ?
C535 C533 C534 111.2(11) . . ?
C536 C533 Si53 110.3(7) . . ?
C536 C533 C534 107.7(9) . . ?
C536 C533 C535 110.1(10) . . ?
C533 C534 H53G 109.5 . . ?
C533 C534 H53H 109.5 . . ?
C533 C534 H53I 109.5 . . ?
H53G C534 H53H 109.5 . . ?
H53G C534 H53I 109.5 . . ?
H53H C534 H53I 109.5 . . ?
C533 C535 H53J 109.5 . . ?
C533 C535 H53K 109.5 . . ?
C533 C535 H53L 109.5 . . ?
H53J C535 H53K 109.5 . . ?
H53J C535 H53L 109.5 . . ?
H53K C535 H53L 109.5 . . ?
C533 C536 H53M 109.5 . . ?
C533 C536 H53N 109.5 . . ?
C533 C536 H53O 109.5 . . ?
H53M C536 H53N 109.5 . . ?
H53M C536 H53O 109.5 . . ?
H53N C536 H53O 109.5 . . ?
Si61 C611 H61A 109.5 . . ?
Si61 C611 H61B 109.5 . . ?
Si61 C611 H61C 109.5 . . ?
H61A C611 H61B 109.5 . . ?
H61A C611 H61C 109.5 . . ?
H61B C611 H61C 109.5 . . ?
Si61 C612 H61D 109.5 . . ?
Si61 C612 H61E 109.5 . . ?
Si61 C612 H61F 109.5 . . ?
H61D C612 H61E 109.5 . . ?
H61D C612 H61F 109.5 . . ?
H61E C612 H61F 109.5 . . ?
Si61 C613 H61G 109.5 . . ?
Si61 C613 H61H 109.5 . . ?
Si61 C613 H61I 109.5 . . ?
H61G C613 H61H 109.5 . . ?
H61G C613 H61I 109.5 . . ?
H61H C613 H61I 109.5 . . ?
Si62 C621 H62A 109.5 . . ?
Si62 C621 H62B 109.5 . . ?
Si62 C621 H62C 109.5 . . ?
H62A C621 H62B 109.5 . . ?
H62A C621 H62C 109.5 . . ?
H62B C621 H62C 109.5 . . ?
Si62 C622 H62D 109.5 . . ?
Si62 C622 H62E 109.5 . . ?
Si62 C622 H62F 109.5 . . ?
H62D C622 H62E 109.5 . . ?
H62D C622 H62F 109.5 . . ?
H62E C622 H62F 109.5 . . ?
Si62 C623 H62G 109.5 . . ?
Si62 C623 H62H 109.5 . . ?
Si62 C623 H62I 109.5 . . ?
H62G C623 H62H 109.5 . . ?
H62G C623 H62I 109.5 . . ?
H62H C623 H62I 109.5 . . ?
Si63 C631 H63A 109.5 . . ?
Si63 C631 H63B 109.5 . . ?
Si63 C631 H63C 109.5 . . ?
H63A C631 H63B 109.5 . . ?
H63A C631 H63C 109.5 . . ?
H63B C631 H63C 109.5 . . ?
Si63 C632 H63D 109.5 . . ?
Si63 C632 H63E 109.5 . . ?
Si63 C632 H63F 109.5 . . ?
H63D C632 H63E 109.5 . . ?
H63D C632 H63F 109.5 . . ?
H63E C632 H63F 109.5 . . ?
C634 C633 Si63 100.6(12) . . ?
C634 C633 C635 111(2) . . ?
C634 C633 C636 117.5(16) . . ?
C635 C633 Si63 113.1(15) . . ?
C635 C633 C636 105(2) . . ?
C636 C633 Si63 110.4(14) . . ?
C633 C634 H63G 109.5 . . ?
C633 C634 H63H 109.5 . . ?
C633 C634 H63I 109.5 . . ?
H63G C634 H63H 109.5 . . ?
H63G C634 H63I 109.5 . . ?
H63H C634 H63I 109.5 . . ?
C633 C635 H63J 109.5 . . ?
C633 C635 H63K 109.5 . . ?
C633 C635 H63L 109.5 . . ?
H63J C635 H63K 109.5 . . ?
H63J C635 H63L 109.5 . . ?
H63K C635 H63L 109.5 . . ?
C633 C636 H63M 109.5 . . ?
C633 C636 H63N 109.5 . . ?
C633 C636 H63O 109.5 . . ?
H63M C636 H63N 109.5 . . ?
H63M C636 H63O 109.5 . . ?
H63N C636 H63O 109.5 . . ?
Si64 C641 H64A 109.5 . . ?
Si64 C641 H64B 109.5 . . ?
Si64 C641 H64C 109.5 . . ?
H64A C641 H64B 109.5 . . ?
H64A C641 H64C 109.5 . . ?
H64B C641 H64C 109.5 . . ?
Si64 C642 H64D 109.5 . . ?
Si64 C642 H64E 109.5 . . ?
Si64 C642 H64F 109.5 . . ?
H64D C642 H64E 109.5 . . ?
H64D C642 H64F 109.5 . . ?
H64E C642 H64F 109.5 . . ?
C644 C643 Si64 97(2) . . ?
C645 C643 Si64 110(3) . . ?
C645 C643 C644 121(3) . . ?
C646 C643 Si64 114(4) . . ?
C646 C643 C644 108(4) . . ?
C646 C643 C645 107(4) . . ?
C643 C644 H64G 109.5 . . ?
C643 C644 H64H 109.5 . . ?
C643 C644 H64I 109.5 . . ?
H64G C644 H64H 109.5 . . ?
H64G C644 H64I 109.5 . . ?
H64H C644 H64I 109.5 . . ?
C643 C645 H64J 109.5 . . ?
C643 C645 H64K 109.5 . . ?
C643 C645 H64L 109.5 . . ?
H64J C645 H64K 109.5 . . ?
H64J C645 H64L 109.5 . . ?
H64K C645 H64L 109.5 . . ?
C643 C646 H64M 109.5 . . ?
C643 C646 H64N 109.5 . . ?
C643 C646 H64O 109.5 . . ?
H64M C646 H64N 109.5 . . ?
H64M C646 H64O 109.5 . . ?
H64N C646 H64O 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 . . ?
Si73 C731 H73A 109.5 . . ?
Si73 C731 H73B 109.5 . . ?
Si73 C731 H73C 109.5 . . ?
Si75 C731 H73D 109.5 . . ?
Si75 C731 H73E 109.5 . . ?
Si75 C731 H73F 109.5 . . ?
H73A C731 H73B 109.5 . . ?
H73A C731 H73C 109.5 . . ?
H73B C731 H73C 109.5 . . ?
H73D C731 H73E 109.5 . . ?
H73D C731 H73F 109.5 . . ?
H73E C731 H73F 109.5 . . ?
Si73 C732 H73G 109.5 . . ?
Si73 C732 H73H 109.5 . . ?
Si73 C732 H73I 109.5 . . ?
H73G C732 H73H 109.5 . . ?
H73G C732 H73I 109.5 . . ?
H73H C732 H73I 109.5 . . ?
C734 C733 Si73 109.3(9) . . ?
C734 C733 C735 107.7(15) . . ?
C734 C733 C736 111.4(12) . . ?
C735 C733 Si73 110.8(10) . . ?
C736 C733 Si73 110.0(9) . . ?
C736 C733 C735 107.6(14) . . ?
C733 C734 H73J 109.5 . . ?
C733 C734 H73K 109.5 . . ?
C733 C734 H73L 109.5 . . ?
H73J C734 H73K 109.5 . . ?
H73J C734 H73L 109.5 . . ?
H73K C734 H73L 109.5 . . ?
C733 C735 H73M 109.5 . . ?
C733 C735 H73N 109.5 . . ?
C733 C735 H73O 109.5 . . ?
H73M C735 H73N 109.5 . . ?
H73M C735 H73O 109.5 . . ?
H73N C735 H73O 109.5 . . ?
C733 C736 H73P 109.5 . . ?
C733 C736 H73Q 109.5 . . ?
C733 C736 H73R 109.5 . . ?
H73P C736 H73Q 109.5 . . ?
H73P C736 H73R 109.5 . . ?
H73Q C736 H73R 109.5 . . ?
Si74 C741 H74D 109.5 . . ?
Si74 C741 H74E 109.5 . . ?
Si74 C741 H74F 109.5 . . ?
H74D C741 H74E 109.5 . . ?
H74D C741 H74F 109.5 . . ?
H74E C741 H74F 109.5 . . ?
C743 C742 Si74 106.9(15) . . ?
C744 C742 Si74 107.0(14) . . ?
C744 C742 C743 115(3) . . ?
C745 C742 Si74 107.2(15) . . ?
C745 C742 C743 115(3) . . ?
C745 C742 C744 106(3) . . ?
C742 C743 H74G 109.5 . . ?
C742 C743 H74H 109.5 . . ?
C742 C743 H74I 109.5 . . ?
H74G C743 H74H 109.5 . . ?
H74G C743 H74I 109.5 . . ?
H74H C743 H74I 109.5 . . ?
C742 C744 H74J 109.5 . . ?
C742 C744 H74K 109.5 . . ?
C742 C744 H74L 109.5 . . ?
H74J C744 H74K 109.5 . . ?
H74J C744 H74L 109.5 . . ?
H74K C744 H74L 109.5 . . ?
C742 C745 H74M 109.5 . . ?
C742 C745 H74N 109.5 . . ?
C742 C745 H74O 109.5 . . ?
H74M C745 H74N 109.5 . . ?
H74M C745 H74O 109.5 . . ?
H74N C745 H74O 109.5 . . ?
Si74 C746 H74A 109.5 . . ?
Si74 C746 H74B 109.5 . . ?
Si74 C746 H74C 109.5 . . ?
H74A C746 H74B 109.5 . . ?
H74A C746 H74C 109.5 . . ?
H74B C746 H74C 109.5 . . ?
Si75 C751 H75A 109.5 . . ?
Si75 C751 H75B 109.5 . . ?
Si75 C751 H75C 109.5 . . ?
H75A C751 H75B 109.5 . . ?
H75A C751 H75C 109.5 . . ?
H75B C751 H75C 109.5 . . ?
Si75 C752 H75D 109.5 . . ?
Si75 C752 H75E 109.5 . . ?
Si75 C752 H75F 109.5 . . ?
H75D C752 H75E 109.5 . . ?
H75D C752 H75F 109.5 . . ?
H75E C752 H75F 109.5 . . ?
N802 C801 H80A 109.5 . . ?
N802 C801 H80B 109.5 . . ?
N802 C801 H80C 109.5 . . ?
H80A C801 H80B 109.5 . . ?
H80A C801 H80C 109.5 . . ?
H80B C801 H80C 109.5 . . ?
N802 C803 H80D 109.5 . . ?
N802 C803 H80E 109.5 . . ?
N802 C803 H80F 109.5 . . ?
H80D C803 H80E 109.5 . . ?
H80D C803 H80F 109.5 . . ?
H80E C803 H80F 109.5 . . ?
N802 C804 H80G 109.3 . . ?
N802 C804 H80H 109.3 . . ?
H80G C804 H80H 107.9 . . ?
C805 C804 N802 111.7(15) . . ?
C805 C804 H80G 109.3 . . ?
C805 C804 H80H 109.3 . . ?
N806 C805 C804 106.9(15) . . ?
N806 C805 H80I 110.3 . . ?
N806 C805 H80J 110.3 . . ?
C804 C805 H80I 110.3 . . ?
C804 C805 H80J 110.3 . . ?
H80I C805 H80J 108.6 . . ?
N806 C807 H80K 109.5 . . ?
N806 C807 H80L 109.5 . . ?
N806 C807 H80M 109.5 . . ?
H80K C807 H80L 109.5 . . ?
H80K C807 H80M 109.5 . . ?
H80L C807 H80M 109.5 . . ?
N806 C808 H80N 109.5 . . ?
N806 C808 H80O 109.5 . . ?
N806 C808 H80P 109.5 . . ?
H80N C808 H80O 109.5 . . ?
H80N C808 H80P 109.5 . . ?
H80O C808 H80P 109.5 . . ?
N806 C809 H80Q 108.0 . . ?
N806 C809 H80R 108.0 . . ?
H80Q C809 H80R 107.2 . . ?
C810 C809 N806 117(3) . . ?
C810 C809 H80Q 108.0 . . ?
C810 C809 H80R 108.0 . . ?
N802 C810 C809 116(3) . . ?
N802 C810 H81A 108.4 . . ?
N802 C810 H81B 108.4 . . ?
C809 C810 H81A 108.4 . . ?
C809 C810 H81B 108.4 . . ?
H81A C810 H81B 107.4 . . ?
N802 C811 H81E 109.5 . . ?
N802 C811 H81C 109.5 . . ?
N802 C811 H81D 109.5 . . ?
H81E C811 H81C 109.5 . . ?
H81E C811 H81D 109.5 . . ?
H81C C811 H81D 109.5 . . ?
N903 K2 N923 108.8(3) . . ?
N906 K2 N903 62.5(3) . . ?
N906 K2 N911 100.8(2) . . ?
N906 K2 N914 106.5(3) . . ?
N906 K2 N923 95.2(2) . . ?
N906 K2 N931 150.0(3) . . ?
N911 K2 N903 91.3(2) . . ?
N911 K2 N923 158.6(2) . . ?
N914 K2 N903 149.7(3) . . ?
N914 K2 N911 61.8(2) . . ?
N914 K2 N923 100.1(2) . . ?
N914 K2 N931 96.4(4) . . ?
N931 K2 N903 105.4(4) . . ?
N931 K2 N911 107.1(3) . . ?
N931 K2 N923 61.3(3) . . ?
C901 N903 K2 117.1(7) . . ?
C902 N903 K2 98.0(7) . . ?
C902 N903 C901 108.9(10) . . ?
C902 N903 C904 111.3(11) . . ?
C904 N903 K2 110.5(6) . . ?
C904 N903 C901 110.3(10) . . ?
C905 N906 K2 111.3(6) . . ?
C907 N906 K2 100.2(6) . . ?
C907 N906 C905 111.7(9) . . ?
C907 N906 C908 109.9(9) . . ?
C908 N906 K2 116.8(6) . . ?
C908 N906 C905 106.9(8) . . ?
C909 N911 K2 120.8(6) . . ?
C909 N911 C910 108.2(9) . . ?
C909 N911 C917 102.7(11) . . ?
C910 N911 K2 93.2(6) . . ?
C910 N911 C917 117.3(12) . . ?
C912 N911 K2 106.9(15) . . ?
C912 N911 C909 123.6(16) . . ?
C912 N911 C910 96.7(15) . . ?
C917 N911 K2 115.2(9) . . ?
C913 N914 K2 108.4(14) . . ?
C913 N914 C915 124(4) . . ?
C913 N914 C916 109(2) . . ?
C915 N914 K2 107(2) . . ?
C916 N914 K2 98.2(16) . . ?
C916 N914 C915 107(4) . . ?
C918 N914 K2 108.3(8) . . ?
C919 N914 K2 104.0(11) . . ?
C919 N914 C918 110.0(14) . . ?
C920 N914 K2 121.9(14) . . ?
C920 N914 C918 103(2) . . ?
C920 N914 C919 109.4(17) . . ?
C921 N923 K2 103.5(9) . . ?
C921 N923 C922 107.3(11) . . ?
C921 N923 C924 112.3(13) . . ?
C922 N923 K2 114.6(7) . . ?
C922 N923 C924 108.2(11) . . ?
C924 N923 K2 110.9(7) . . ?
C925 N931 K2 107.2(11) . . ?
C925 N931 C927 110(2) . . ?
C926 N931 K2 116.6(13) . . ?
C926 N931 C925 111.5(19) . . ?
C926 N931 C927 109(2) . . ?
C927 N931 K2 102.8(15) . . ?
C928 N931 K2 117.0(18) . . ?
C928 N931 C929 104(3) . . ?
C929 N931 K2 108.0(18) . . ?
C930 N931 K2 112(3) . . ?
C930 N931 C928 110(3) . . ?
C930 N931 C929 105(3) . . ?
N903 C901 H90A 109.5 . . ?
N903 C901 H90B 109.5 . . ?
N903 C901 H90C 109.5 . . ?
H90A C901 H90B 109.5 . . ?
H90A C901 H90C 109.5 . . ?
H90B C901 H90C 109.5 . . ?
N903 C902 H90D 109.5 . . ?
N903 C902 H90E 109.5 . . ?
N903 C902 H90F 109.5 . . ?
H90D C902 H90E 109.5 . . ?
H90D C902 H90F 109.5 . . ?
H90E C902 H90F 109.5 . . ?
N903 C904 H90G 108.4 . . ?
N903 C904 H90H 108.4 . . ?
N903 C904 C905 115.5(10) . . ?
H90G C904 H90H 107.5 . . ?
C905 C904 H90G 108.4 . . ?
C905 C904 H90H 108.4 . . ?
N906 C905 C904 113.0(9) . . ?
N906 C905 H90I 109.0 . . ?
N906 C905 H90J 109.0 . . ?
C904 C905 H90I 109.0 . . ?
C904 C905 H90J 109.0 . . ?
H90I C905 H90J 107.8 . . ?
N906 C907 H90K 109.5 . . ?
N906 C907 H90L 109.5 . . ?
N906 C907 H90M 109.5 . . ?
H90K C907 H90L 109.5 . . ?
H90K C907 H90M 109.5 . . ?
H90L C907 H90M 109.5 . . ?
N906 C908 H90N 109.5 . . ?
N906 C908 H90O 109.5 . . ?
N906 C908 H90P 109.5 . . ?
H90N C908 H90O 109.5 . . ?
H90N C908 H90P 109.5 . . ?
H90O C908 H90P 109.5 . . ?
N911 C909 H90Q 109.5 . . ?
N911 C909 H90R 109.5 . . ?
N911 C909 H90S 109.5 . . ?
H90Q C909 H90R 109.5 . . ?
H90Q C909 H90S 109.5 . . ?
H90R C909 H90S 109.5 . . ?
N911 C910 H91A 109.5 . . ?
N911 C910 H91B 109.5 . . ?
N911 C910 H91C 109.5 . . ?
H91A C910 H91B 109.5 . . ?
H91A C910 H91C 109.5 . . ?
H91B C910 H91C 109.5 . . ?
N911 C912 H91D 109.6 . . ?
N911 C912 H91E 109.6 . . ?
N911 C912 C913 110(3) . . ?
H91D C912 H91E 108.2 . . ?
C913 C912 H91D 109.6 . . ?
C913 C912 H91E 109.6 . . ?
N914 C913 C912 115(3) . . ?
N914 C913 H91F 108.6 . . ?
N914 C913 H91G 108.6 . . ?
C912 C913 H91F 108.6 . . ?
C912 C913 H91G 108.6 . . ?
H91F C913 H91G 107.6 . . ?
N914 C915 H91H 109.5 . . ?
N914 C915 H91I 109.5 . . ?
N914 C915 H91J 109.5 . . ?
H91H C915 H91I 109.5 . . ?
H91H C915 H91J 109.5 . . ?
H91I C915 H91J 109.5 . . ?
N914 C916 H91K 109.5 . . ?
N914 C916 H91L 109.5 . . ?
N914 C916 H91M 109.5 . . ?
H91K C916 H91L 109.5 . . ?
H91K C916 H91M 109.5 . . ?
H91L C916 H91M 109.5 . . ?
N911 C917 H91N 109.6 . . ?
N911 C917 H91O 109.6 . . ?
N911 C917 C918 110.2(15) . . ?
H91N C917 H91O 108.1 . . ?
C918 C917 H91N 109.6 . . ?
C918 C917 H91O 109.6 . . ?
N914 C918 H91P 109.7 . . ?
N914 C918 H91Q 109.7 . . ?
C917 C918 N914 110.0(16) . . ?
C917 C918 H91P 109.7 . . ?
C917 C918 H91Q 109.7 . . ?
H91P C918 H91Q 108.2 . . ?
N914 C919 H91R 109.5 . . ?
N914 C919 H91S 109.5 . . ?
N914 C919 H91T 109.5 . . ?
H91R C919 H91S 109.5 . . ?
H91R C919 H91T 109.5 . . ?
H91S C919 H91T 109.5 . . ?
N914 C920 H92A 109.5 . . ?
N914 C920 H92B 109.5 . . ?
N914 C920 H92C 109.5 . . ?
H92A C920 H92B 109.5 . . ?
H92A C920 H92C 109.5 . . ?
H92B C920 H92C 109.5 . . ?
N923 C921 H92D 109.5 . . ?
N923 C921 H92E 109.5 . . ?
N923 C921 H92F 109.5 . . ?
H92D C921 H92E 109.5 . . ?
H92D C921 H92F 109.5 . . ?
H92E C921 H92F 109.5 . . ?
N923 C922 H92G 109.5 . . ?
N923 C922 H92H 109.5 . . ?
N923 C922 H92I 109.5 . . ?
H92G C922 H92H 109.5 . . ?
H92G C922 H92I 109.5 . . ?
H92H C922 H92I 109.5 . . ?
N923 C924 H92J 108.7 . . ?
N923 C924 H92K 108.7 . . ?
N923 C924 H92L 106.1 . . ?
N923 C924 H92M 106.1 . . ?
H92J C924 H92K 107.6 . . ?
H92L C924 H92M 106.3 . . ?
C925 C924 N923 114.3(14) . . ?
C925 C924 H92J 108.7 . . ?
C925 C924 H92K 108.7 . . ?
C928 C924 N923 124.8(18) . . ?
C928 C924 H92L 106.1 . . ?
C928 C924 H92M 106.1 . . ?
N931 C925 H92N 109.1 . . ?
N931 C925 H92O 109.1 . . ?
C924 C925 N931 112.6(18) . . ?
C924 C925 H92N 109.1 . . ?
C924 C925 H92O 109.1 . . ?
H92N C925 H92O 107.8 . . ?
N931 C926 H92P 109.5 . . ?
N931 C926 H92Q 109.5 . . ?
N931 C926 H92R 109.5 . . ?
H92P C926 H92Q 109.5 . . ?
H92P C926 H92R 109.5 . . ?
H92Q C926 H92R 109.5 . . ?
N931 C927 H92S 109.5 . . ?
N931 C927 H92T 109.5 . . ?
N931 C927 H92U 109.5 . . ?
H92S C927 H92T 109.5 . . ?
H92S C927 H92U 109.5 . . ?
H92T C927 H92U 109.5 . . ?
N931 C928 C924 124(3) . . ?
N931 C928 H92V 106.4 . . ?
N931 C928 H92W 106.4 . . ?
C924 C928 H92V 106.4 . . ?
C924 C928 H92W 106.4 . . ?
H92V C928 H92W 106.4 . . ?
N931 C929 H 109.5 . . ?
N931 C929 H92X 109.5 . . ?
N931 C929 H92Y 109.5 . . ?
H C929 H92X 109.5 . . ?
H C929 H92Y 109.5 . . ?
H92X C929 H92Y 109.5 . . ?
N931 C930 H93A 109.5 . . ?
N931 C930 H93B 109.5 . . ?
N931 C930 H93C 109.5 . . ?
H93A C930 H93B 109.5 . . ?
H93A C930 H93C 109.5 . . ?
H93B C930 H93C 109.5 . . ?

_platon_squeeze_details          ?
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 0.000 0.000 0.000 15 1 ' '
2 0.000 0.000 0.500 113 45 ' '
3 0.000 0.500 1.000 67 31 ' '
4 0.500 0.500 1.000 113 46 ' '
5 0.500 1.000 0.500 67 31 ' '
6 0.500 0.500 0.500 15 1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
