#------------------------------------------------------------------------------
#$Date: 2022-03-23 01:53:08 +0200 (Wed, 23 Mar 2022) $
#$Revision: 273905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709798.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709798
loop_
_publ_author_name
'Wesemann, Lars'
'Auer, Maximilian'
'Diab, Fatima'
'Schubert, Hartmut'
'Eichele, Klaus'
_publ_section_title
;
 Reactivity of Organogermanium and Organotin Trihydrides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00681B
_journal_year                    2022
_chemical_formula_moiety         'C16 Al F36 O4, C32 H67 O2 Si4 Sn'
_chemical_formula_sum            'C48 H67 Al F36 O6 Si4 Sn'
_chemical_formula_weight         1682.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-02-21 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.153(2)
_cell_angle_beta                 100.644(2)
_cell_angle_gamma                93.328(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5225(4)
_cell_length_b                   16.1355(5)
_cell_length_c                   18.0799(5)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.96
_cell_measurement_theta_min      2.81
_cell_volume                     3476.95(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59241
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.640
_diffrn_reflns_theta_max         24.640
_diffrn_reflns_theta_min         1.664
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       prism
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.707
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         11672
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0546
_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)+(0.0664P)²+13.1303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9319
_reflns_number_total             11672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00681b2.cif
_cod_data_source_block           MA50_0m_a
_cod_database_code               7709798
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.51743(3) 0.31309(2) 0.21385(2) 0.02349(11) Uani 1 1 d D . . . .
Si1 Si 0.74094(12) 0.47395(9) 0.43184(8) 0.0336(3) Uani 1 1 d . . . . .
Al1 Al 0.19190(12) 0.22476(8) 0.81742(8) 0.0221(3) Uani 1 1 d . . . . .
Si3 Si 0.23879(12) 0.17300(10) 0.30776(8) 0.0323(3) Uani 1 1 d . . . . .
O4 O 0.1778(3) 0.1864(2) 0.71871(18) 0.0273(7) Uani 1 1 d . . . . .
Si4 Si 0.39699(13) 0.04759(9) 0.22669(8) 0.0330(3) Uani 1 1 d . . . . .
F32 F 0.2511(3) 0.0335(2) 0.6939(2) 0.0562(10) Uani 1 1 d . . . . .
F13 F 0.0911(3) 0.2160(2) 0.9924(2) 0.0567(10) Uani 1 1 d . . . . .
O5 O 0.3499(3) 0.3622(2) 0.22649(19) 0.0323(8) Uani 1 1 d . . . . .
O1 O 0.3116(3) 0.2928(2) 0.85128(19) 0.0304(8) Uani 1 1 d . . . . .
F6 F -0.0342(3) 0.1396(2) 0.7070(2) 0.0501(9) Uani 1 1 d . . . . .
O3 O 0.0874(3) 0.2817(2) 0.8447(2) 0.0328(8) Uani 1 1 d . . . . .
F34 F 0.2032(3) 0.4574(2) 0.8905(3) 0.0659(11) Uani 1 1 d . . . . .
F5 F -0.0548(3) 0.0617(2) 0.5920(2) 0.0553(9) Uani 1 1 d . . . . .
F19 F 0.2632(3) 0.1359(2) 1.05646(18) 0.0538(9) Uani 1 1 d . . . . .
F2 F 0.0934(4) 0.1113(3) 0.51664(18) 0.0672(12) Uani 1 1 d . . . . .
Si2 Si 0.86262(12) 0.30856(10) 0.36233(9) 0.0360(4) Uani 1 1 d . . . . .
O6 O 0.6715(3) 0.2903(2) 0.1610(2) 0.0336(8) Uani 1 1 d . . . . .
F17 F 0.1939(4) -0.0234(2) 0.9610(2) 0.0663(12) Uani 1 1 d . . . . .
O2 O 0.1899(3) 0.1370(2) 0.85774(18) 0.0285(8) Uani 1 1 d . . . . .
F21 F 0.2467(4) -0.0158(2) 0.8556(2) 0.0645(11) Uani 1 1 d . . . . .
F31 F 0.1322(4) -0.0180(2) 0.5893(2) 0.0732(12) Uani 1 1 d . . . . .
F7 F 0.1064(4) 0.3726(3) 0.7420(2) 0.0655(12) Uani 1 1 d . . . . .
F20 F 0.3033(3) 0.2271(2) 0.99370(18) 0.0523(9) Uani 1 1 d . . . . .
F14 F -0.0086(3) 0.1260(3) 0.8915(3) 0.0712(12) Uani 1 1 d . . . . .
F15 F 0.0463(4) 0.0858(3) 0.9967(3) 0.0744(12) Uani 1 1 d . . . . .
F3 F 0.1803(4) 0.2288(2) 0.58795(19) 0.0683(12) Uani 1 1 d . . . . .
F35 F 0.0691(4) 0.4941(2) 0.9457(3) 0.0795(14) Uani 1 1 d . . . . .
F28 F 0.5156(3) 0.3784(3) 0.7702(2) 0.0704(12) Uani 1 1 d . . . . .
F26 F 0.5788(3) 0.3958(3) 0.9249(2) 0.0700(12) Uani 1 1 d . . . . .
F24 F 0.5750(3) 0.2387(3) 0.8244(3) 0.0797(14) Uani 1 1 d . . . . .
F12 F -0.0495(4) 0.3400(3) 0.9533(3) 0.0840(15) Uani 1 1 d . . . . .
F16 F 0.0745(4) -0.0249(2) 0.8563(2) 0.0747(13) Uani 1 1 d . . . . .
F25 F 0.4443(4) 0.3770(3) 0.9799(2) 0.0811(14) Uani 1 1 d . . . . .
F27 F 0.4352(4) 0.4602(2) 0.9023(3) 0.0804(14) Uani 1 1 d . . . . .
F18 F 0.3674(3) 0.1027(3) 0.9724(2) 0.0645(11) Uani 1 1 d . . . . .
F9 F 0.0112(4) 0.4709(2) 0.7887(3) 0.0718(13) Uani 1 1 d . . . . .
F36 F 0.1652(4) 0.3967(2) 0.9773(2) 0.0784(14) Uani 1 1 d . . . . .
F33 F 0.0754(4) 0.0109(2) 0.7055(2) 0.0755(14) Uani 1 1 d . . . . .
F29 F 0.3436(4) 0.3862(3) 0.7538(3) 0.0819(14) Uani 1 1 d . . . . .
F30 F 0.4045(4) 0.2668(3) 0.7099(2) 0.0887(16) Uani 1 1 d . . . . .
F8 F -0.0652(4) 0.3444(3) 0.7283(3) 0.0852(14) Uani 1 1 d . . . . .
F23 F 0.5083(4) 0.2241(3) 0.9219(3) 0.0859(15) Uani 1 1 d . . . . .
F22 F 0.4227(3) 0.1613(2) 0.8083(3) 0.0803(14) Uani 1 1 d . . . . .
F4 F -0.0182(5) 0.2058(3) 0.6133(3) 0.113(2) Uani 1 1 d . . . . .
F11 F -0.1281(4) 0.4081(3) 0.8728(3) 0.0867(16) Uani 1 1 d . . . . .
F10 F -0.1236(3) 0.2713(3) 0.8370(3) 0.0828(14) Uani 1 1 d . . . . .
C42 C 0.6418(4) 0.3027(3) 0.3749(3) 0.0215(10) Uani 1 1 d . . . . .
C43 C 0.3715(4) 0.1625(3) 0.2710(3) 0.0238(10) Uani 1 1 d . . . . .
H43 H 0.364355 0.192176 0.227700 0.029 Uiso 1 1 calc R U . . .
C44 C 0.4713(4) 0.2077(3) 0.3295(3) 0.0229(10) Uani 1 1 d . . . . .
C45 C 0.5477(4) 0.2680(3) 0.3169(3) 0.0196(9) Uani 1 1 d . . . . .
C46 C 0.4900(4) 0.1865(3) 0.4015(3) 0.0268(11) Uani 1 1 d . . . . .
H46 H 0.438402 0.146475 0.410735 0.032 Uiso 1 1 calc R U . . .
F1 F 0.2708(4) 0.1111(4) 0.5880(3) 0.140(3) Uani 1 1 d . . . . .
C48 C 0.1791(5) 0.1077(3) 0.9202(3) 0.0331(12) Uani 1 1 d . . . . .
C49 C 0.6001(5) 0.1952(4) 0.5373(3) 0.0417(14) Uani 1 1 d . . . . .
C50 C 0.5798(4) 0.2210(3) 0.4596(3) 0.0275(11) Uani 1 1 d . . . . .
C51 C 0.2735(6) -0.0147(4) 0.1595(3) 0.0493(16) Uani 1 1 d . . . . .
H51A H 0.247220 0.015855 0.119681 0.074 Uiso 1 1 calc R U . . .
H51B H 0.216317 -0.021580 0.188606 0.074 Uiso 1 1 calc R U . . .
H51C H 0.291852 -0.071101 0.134582 0.074 Uiso 1 1 calc R U . . .
C52 C 0.1267(4) 0.1280(3) 0.6546(3) 0.0286(11) Uani 1 1 d . . . . .
C53 C 0.4427(6) -0.0122(4) 0.3025(3) 0.0499(16) Uani 1 1 d . . . . .
H53A H 0.450625 -0.071471 0.277246 0.075 Uiso 1 1 calc R U . . .
H53B H 0.388313 -0.011846 0.335151 0.075 Uiso 1 1 calc R U . . .
H53C H 0.513103 0.015289 0.334668 0.075 Uiso 1 1 calc R U . . .
C54 C 0.2500(5) 0.2760(4) 0.3815(4) 0.0497(16) Uani 1 1 d . . . . .
H54A H 0.180787 0.282308 0.399073 0.075 Uiso 1 1 calc R U . . .
H54B H 0.266501 0.323508 0.358525 0.075 Uiso 1 1 calc R U . . .
H54C H 0.308740 0.276560 0.425796 0.075 Uiso 1 1 calc R U . . .
C55 C 0.7326(4) 0.3635(3) 0.3650(3) 0.0247(10) Uani 1 1 d . . . . .
H55 H 0.708898 0.371890 0.311558 0.030 Uiso 1 1 calc R U . . .
C56 C 0.4160(5) 0.3104(3) 0.8459(3) 0.0338(12) Uani 1 1 d . . . . .
C57 C 0.2721(5) 0.3585(4) 0.1550(3) 0.0438(14) Uani 1 1 d . . . . .
H57A H 0.240527 0.298898 0.129804 0.053 Uiso 1 1 calc R U . . .
H57B H 0.307804 0.381580 0.118318 0.053 Uiso 1 1 calc R U . . .
C58 C 0.5068(5) 0.0536(4) 0.1713(4) 0.0480(15) Uani 1 1 d . . . . .
H58A H 0.519316 -0.004332 0.145610 0.072 Uiso 1 1 calc R U . . .
H58B H 0.574261 0.082494 0.206778 0.072 Uiso 1 1 calc R U . . .
H58C H 0.484904 0.085901 0.132096 0.072 Uiso 1 1 calc R U . . .
C59 C 0.0436(5) 0.3576(3) 0.8538(3) 0.0403(14) Uani 1 1 d . . . . .
C60 C 0.6547(4) 0.2780(3) 0.4443(3) 0.0246(10) Uani 1 1 d . . . . .
H60 H 0.717894 0.301234 0.483207 0.030 Uiso 1 1 calc R U . . .
C61 C 0.1205(7) 0.4275(4) 0.9190(4) 0.0569(19) Uani 1 1 d . . . . .
C62 C 0.3470(5) 0.4460(4) 0.2796(3) 0.0431(14) Uani 1 1 d . . . . .
H62A H 0.350651 0.440007 0.333261 0.052 Uiso 1 1 calc R U . . .
H62B H 0.409055 0.486779 0.279268 0.052 Uiso 1 1 calc R U . . .
C63 C 0.1279(5) 0.1741(4) 0.2237(3) 0.0467(15) Uani 1 1 d . . . . .
H63A H 0.123107 0.121037 0.183467 0.070 Uiso 1 1 calc R U . . .
H63B H 0.144123 0.223169 0.202664 0.070 Uiso 1 1 calc R U . . .
H63C H 0.058185 0.178635 0.240837 0.070 Uiso 1 1 calc R U . . .
C64 C 0.0763(6) 0.1353(4) 0.9522(4) 0.0528(17) Uani 1 1 d . . . . .
C65 C 0.7704(7) 0.2286(4) 0.0690(5) 0.078(3) Uani 1 1 d . . . . .
H65A H 0.835027 0.207483 0.096571 0.094 Uiso 1 1 calc R U . . .
H65B H 0.757574 0.199384 0.013257 0.094 Uiso 1 1 calc R U . . .
C66 C 0.2006(5) 0.0858(4) 0.3529(4) 0.0495(16) Uani 1 1 d . . . . .
H66A H 0.258476 0.084837 0.397222 0.074 Uiso 1 1 calc R U . . .
H66B H 0.191162 0.030685 0.314592 0.074 Uiso 1 1 calc R U . . .
H66C H 0.132006 0.095808 0.370585 0.074 Uiso 1 1 calc R U . . .
C67 C 0.4702(6) 0.3871(4) 0.9152(4) 0.0565(18) Uani 1 1 d . . . . .
C68 C 0.1746(7) 0.0092(4) 0.8990(4) 0.0561(18) Uani 1 1 d . . . . .
C69 C 0.7928(9) 0.4778(4) 0.5351(4) 0.092(3) Uani 1 1 d . . . . .
H69A H 0.862258 0.452581 0.540832 0.139 Uiso 1 1 calc R U . . .
H69B H 0.739517 0.445363 0.554069 0.139 Uiso 1 1 calc R U . . .
H69C H 0.803989 0.537398 0.565332 0.139 Uiso 1 1 calc R U . . .
C70 C 0.6734(6) 0.2113(4) 0.1013(4) 0.0519(16) Uani 1 1 d . . . . .
H70A H 0.605950 0.200079 0.060510 0.062 Uiso 1 1 calc R U . . .
H70B H 0.680557 0.161505 0.124542 0.062 Uiso 1 1 calc R U . . .
C71 C 0.1852(6) 0.4129(5) 0.1795(4) 0.071(2) Uani 1 1 d . . . . .
H71A H 0.154570 0.441774 0.138674 0.086 Uiso 1 1 calc R U . . .
H71B H 0.125248 0.377997 0.190574 0.086 Uiso 1 1 calc R U . . .
C72 C 0.4820(6) 0.2330(4) 0.8498(5) 0.0587(18) Uani 1 1 d . . . . .
C73 C 0.2806(5) 0.1439(4) 0.9883(3) 0.0461(15) Uani 1 1 d . . . . .
C74 C 0.9517(6) 0.3638(5) 0.3137(6) 0.086(3) Uani 1 1 d . . . . .
H74A H 0.909863 0.368807 0.263720 0.129 Uiso 1 1 calc R U . . .
H74B H 1.013495 0.330786 0.305023 0.129 Uiso 1 1 calc R U . . .
H74C H 0.979094 0.420993 0.346454 0.129 Uiso 1 1 calc R U . . .
C75 C 0.4210(6) 0.3372(5) 0.7689(4) 0.0572(18) Uani 1 1 d . . . . .
C76 C 0.2426(7) 0.4754(6) 0.2498(5) 0.089(3) Uani 1 1 d . . . . .
H76A H 0.197019 0.482496 0.289631 0.107 Uiso 1 1 calc R U . . .
H76B H 0.255989 0.531589 0.237886 0.107 Uiso 1 1 calc R U . . .
C77 C 0.7198(6) 0.3611(4) 0.1352(4) 0.0541(18) Uani 1 1 d . . . . .
H77A H 0.765295 0.403528 0.180001 0.065 Uiso 1 1 calc R U . . .
H77B H 0.661929 0.390176 0.109266 0.065 Uiso 1 1 calc R U . . .
C78 C 0.4967(5) 0.1516(5) 0.5515(4) 0.0577(19) Uani 1 1 d . . . . .
H78A H 0.437140 0.187984 0.545760 0.087 Uiso 1 1 calc R U . . .
H78B H 0.510382 0.142596 0.604068 0.087 Uiso 1 1 calc R U . . .
H78C H 0.476129 0.096306 0.513675 0.087 Uiso 1 1 calc R U . . .
C79 C 0.6872(7) 0.1331(7) 0.5360(5) 0.097(3) Uani 1 1 d . . . . .
H79A H 0.660747 0.081569 0.494296 0.145 Uiso 1 1 calc R U . . .
H79B H 0.702947 0.117463 0.585877 0.145 Uiso 1 1 calc R U . . .
H79C H 0.753996 0.160400 0.526923 0.145 Uiso 1 1 calc R U . . .
C80 C 0.7888(7) 0.3217(4) 0.0795(5) 0.075(2) Uani 1 1 d . . . . .
H80A H 0.767000 0.337082 0.029270 0.090 Uiso 1 1 calc R U . . .
H80B H 0.866897 0.342099 0.100777 0.090 Uiso 1 1 calc R U . . .
C81 C 0.0256(7) 0.3875(5) 0.7776(4) 0.060(2) Uani 1 1 d . . . . .
C82 C 0.8265(6) 0.1979(4) 0.3038(5) 0.072(2) Uani 1 1 d . . . . .
H82A H 0.789059 0.198411 0.251275 0.109 Uiso 1 1 calc R U . . .
H82B H 0.778147 0.167156 0.327699 0.109 Uiso 1 1 calc R U . . .
H82C H 0.893111 0.169319 0.301157 0.109 Uiso 1 1 calc R U . . .
C83 C 0.6358(8) 0.2743(6) 0.6046(4) 0.090(3) Uani 1 1 d . . . . .
H83A H 0.708406 0.299136 0.602942 0.135 Uiso 1 1 calc R U . . .
H83B H 0.638649 0.257910 0.653854 0.135 Uiso 1 1 calc R U . . .
H83C H 0.583403 0.316586 0.600227 0.135 Uiso 1 1 calc R U . . .
C84 C 0.6037(6) 0.5131(5) 0.4210(5) 0.089(3) Uani 1 1 d . . . . .
H84A H 0.552925 0.474710 0.436206 0.133 Uiso 1 1 calc R U . . .
H84B H 0.577282 0.514310 0.366772 0.133 Uiso 1 1 calc R U . . .
H84C H 0.608544 0.570911 0.454248 0.133 Uiso 1 1 calc R U . . .
C85 C 0.1509(8) 0.0367(5) 0.6589(5) 0.100(4) Uani 1 1 d . . . . .
C86 C -0.0678(7) 0.3434(5) 0.8770(5) 0.067(2) Uani 1 1 d . . . . .
C87 C -0.0004(6) 0.1277(6) 0.6435(5) 0.084(3) Uani 1 1 d . . . . .
C88 C 0.8308(7) 0.5494(4) 0.4009(5) 0.082(3) Uani 1 1 d . . . . .
H88A H 0.831237 0.607455 0.432547 0.123 Uiso 1 1 calc R U . . .
H88B H 0.803469 0.547916 0.346158 0.123 Uiso 1 1 calc R U . . .
H88C H 0.905312 0.532552 0.407613 0.123 Uiso 1 1 calc R U . . .
C89 C 0.1549(10) 0.1519(6) 0.5840(4) 0.116(5) Uani 1 1 d . . . . .
C90 C 0.9391(7) 0.3042(10) 0.4580(5) 0.145(6) Uani 1 1 d . . . . .
H90A H 1.004350 0.274686 0.451886 0.217 Uiso 1 1 calc R U . . .
H90B H 0.892839 0.273039 0.483045 0.217 Uiso 1 1 calc R U . . .
H90C H 0.961048 0.362483 0.490140 0.217 Uiso 1 1 calc R U . . .
H6 H 0.562(4) 0.4205(15) 0.215(3) 0.029(13) Uiso 1 1 d D . . . .
H10 H 0.452(4) 0.242(3) 0.1224(16) 0.028(13) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
P P 0.1023 0.0942 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
C45 Sn1 O5 97.50(14) . . ?
C45 Sn1 O6 105.19(15) . . ?
O5 Sn1 O6 157.15(12) . . ?
C45 Sn1 H6 121.0(15) . . ?
O5 Sn1 H6 85.9(16) . . ?
O6 Sn1 H6 80.2(15) . . ?
C45 Sn1 H10 120.6(15) . . ?
O5 Sn1 H10 88.7(15) . . ?
O6 Sn1 H10 82.1(15) . . ?
H6 Sn1 H10 118(2) . . ?
C69 Si1 C88 109.1(4) . . ?
C69 Si1 C84 108.9(5) . . ?
C88 Si1 C84 106.5(4) . . ?
C69 Si1 C55 113.8(3) . . ?
C88 Si1 C55 108.9(3) . . ?
C84 Si1 C55 109.5(3) . . ?
O4 Al1 O3 114.40(18) . . ?
O4 Al1 O1 108.09(17) . . ?
O3 Al1 O1 107.31(18) . . ?
O4 Al1 O2 107.39(17) . . ?
O3 Al1 O2 106.14(18) . . ?
O1 Al1 O2 113.67(17) . . ?
C54 Si3 C66 107.6(3) . . ?
C54 Si3 C63 108.6(3) . . ?
C66 Si3 C63 109.0(3) . . ?
C54 Si3 C43 109.5(2) . . ?
C66 Si3 C43 114.3(3) . . ?
C63 Si3 C43 107.7(2) . . ?
C52 O4 Al1 147.0(3) . . ?
C58 Si4 C51 108.6(3) . . ?
C58 Si4 C53 108.4(3) . . ?
C51 Si4 C53 107.9(3) . . ?
C58 Si4 C43 107.4(2) . . ?
C51 Si4 C43 112.1(3) . . ?
C53 Si4 C43 112.3(2) . . ?
C57 O5 C62 107.2(4) . . ?
C57 O5 Sn1 116.7(3) . . ?
C62 O5 Sn1 119.1(3) . . ?
C56 O1 Al1 147.6(3) . . ?
C59 O3 Al1 147.0(3) . . ?
C90 Si2 C82 107.7(6) . . ?
C90 Si2 C74 109.4(5) . . ?
C82 Si2 C74 107.5(4) . . ?
C90 Si2 C55 114.2(3) . . ?
C82 Si2 C55 108.8(3) . . ?
C74 Si2 C55 109.1(3) . . ?
C77 O6 C70 106.8(4) . . ?
C77 O6 Sn1 117.3(3) . . ?
C70 O6 Sn1 120.0(3) . . ?
C48 O2 Al1 146.7(3) . . ?
C60 C42 C45 118.5(4) . . ?
C60 C42 C55 117.4(4) . . ?
C45 C42 C55 124.1(4) . . ?
C44 C43 Si3 114.1(3) . . ?
C44 C43 Si4 109.8(3) . . ?
Si3 C43 Si4 114.9(2) . . ?
C44 C43 H43 105.7 . . ?
Si3 C43 H43 105.7 . . ?
Si4 C43 H43 105.7 . . ?
C46 C44 C45 117.9(4) . . ?
C46 C44 C43 116.9(4) . . ?
C45 C44 C43 125.2(4) . . ?
C44 C45 C42 120.0(4) . . ?
C44 C45 Sn1 120.3(3) . . ?
C42 C45 Sn1 119.6(3) . . ?
C50 C46 C44 123.1(4) . . ?
C50 C46 H46 118.5 . . ?
C44 C46 H46 118.5 . . ?
O2 C48 C68 109.1(4) . . ?
O2 C48 C64 113.0(4) . . ?
C68 C48 C64 109.8(5) . . ?
O2 C48 C73 110.2(4) . . ?
C68 C48 C73 108.1(5) . . ?
C64 C48 C73 106.6(5) . . ?
C79 C49 C83 111.0(7) . . ?
C79 C49 C78 108.7(6) . . ?
C83 C49 C78 106.4(6) . . ?
C79 C49 C50 108.4(5) . . ?
C83 C49 C50 110.4(5) . . ?
C78 C49 C50 111.9(5) . . ?
C46 C50 C60 117.4(4) . . ?
C46 C50 C49 122.2(4) . . ?
C60 C50 C49 120.4(4) . . ?
Si4 C51 H51A 109.5 . . ?
Si4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O4 C52 C89 109.5(4) . . ?
O4 C52 C85 111.8(5) . . ?
C89 C52 C85 113.0(7) . . ?
O4 C52 C87 111.2(4) . . ?
C89 C52 C87 105.2(7) . . ?
C85 C52 C87 105.9(6) . . ?
Si4 C53 H53A 109.5 . . ?
Si4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si3 C54 H54A 109.5 . . ?
Si3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C42 C55 Si1 112.0(3) . . ?
C42 C55 Si2 110.1(3) . . ?
Si1 C55 Si2 118.7(2) . . ?
C42 C55 H55 104.9 . . ?
Si1 C55 H55 104.9 . . ?
Si2 C55 H55 104.9 . . ?
O1 C56 C72 111.7(4) . . ?
O1 C56 C75 110.7(5) . . ?
C72 C56 C75 109.2(5) . . ?
O1 C56 C67 108.5(5) . . ?
C72 C56 C67 108.6(5) . . ?
C75 C56 C67 108.1(5) . . ?
O5 C57 C71 105.0(5) . . ?
O5 C57 H57A 110.7 . . ?
C71 C57 H57A 110.7 . . ?
O5 C57 H57B 110.7 . . ?
C71 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
Si4 C58 H58A 109.5 . . ?
Si4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O3 C59 C81 111.0(4) . . ?
O3 C59 C86 107.2(5) . . ?
C81 C59 C86 109.4(6) . . ?
O3 C59 C61 110.3(5) . . ?
C81 C59 C61 109.2(5) . . ?
C86 C59 C61 109.8(5) . . ?
C50 C60 C42 123.1(4) . . ?
C50 C60 H60 118.4 . . ?
C42 C60 H60 118.4 . . ?
F36 C61 F35 109.0(5) . . ?
F36 C61 F34 106.7(6) . . ?
F35 C61 F34 106.9(5) . . ?
F36 C61 C59 111.9(5) . . ?
F35 C61 C59 112.3(6) . . ?
F34 C61 C59 109.6(5) . . ?
C76 C62 O5 105.1(5) . . ?
C76 C62 H62A 110.7 . . ?
O5 C62 H62A 110.7 . . ?
C76 C62 H62B 110.7 . . ?
O5 C62 H62B 110.7 . . ?
H62A C62 H62B 108.8 . . ?
Si3 C63 H63A 109.5 . . ?
Si3 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
Si3 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
F13 C64 F15 108.9(5) . . ?
F13 C64 F14 108.7(5) . . ?
F15 C64 F14 106.3(5) . . ?
F13 C64 C48 111.7(5) . . ?
F15 C64 C48 112.6(5) . . ?
F14 C64 C48 108.5(5) . . ?
C80 C65 C70 107.3(6) . . ?
C80 C65 H65A 110.2 . . ?
C70 C65 H65A 110.2 . . ?
C80 C65 H65B 110.2 . . ?
C70 C65 H65B 110.2 . . ?
H65A C65 H65B 108.5 . . ?
Si3 C66 H66A 109.5 . . ?
Si3 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si3 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
F25 C67 F26 108.6(6) . . ?
F25 C67 F27 108.2(6) . . ?
F26 C67 F27 107.3(5) . . ?
F25 C67 C56 110.5(5) . . ?
F26 C67 C56 112.1(5) . . ?
F27 C67 C56 110.0(5) . . ?
F21 C68 F17 108.5(6) . . ?
F21 C68 F16 107.0(5) . . ?
F17 C68 F16 108.3(5) . . ?
F21 C68 C48 110.4(5) . . ?
F17 C68 C48 112.9(5) . . ?
F16 C68 C48 109.5(5) . . ?
Si1 C69 H69A 109.5 . . ?
Si1 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si1 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O6 C70 C65 104.2(5) . . ?
O6 C70 H70A 110.9 . . ?
C65 C70 H70A 110.9 . . ?
O6 C70 H70B 110.9 . . ?
C65 C70 H70B 110.9 . . ?
H70A C70 H70B 108.9 . . ?
C76 C71 C57 104.0(6) . . ?
C76 C71 H71A 111.0 . . ?
C57 C71 H71A 111.0 . . ?
C76 C71 H71B 111.0 . . ?
C57 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
F22 C72 F23 106.4(6) . . ?
F22 C72 F24 108.1(6) . . ?
F23 C72 F24 106.9(6) . . ?
F22 C72 C56 110.3(6) . . ?
F23 C72 C56 111.3(6) . . ?
F24 C72 C56 113.4(6) . . ?
F19 C73 F20 107.5(5) . . ?
F19 C73 F18 109.2(5) . . ?
F20 C73 F18 109.0(5) . . ?
F19 C73 C48 113.0(5) . . ?
F20 C73 C48 108.9(5) . . ?
F18 C73 C48 109.1(5) . . ?
Si2 C74 H74A 109.5 . . ?
Si2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
F29 C75 F28 108.4(6) . . ?
F29 C75 F30 107.8(6) . . ?
F28 C75 F30 107.6(6) . . ?
F29 C75 C56 110.4(5) . . ?
F28 C75 C56 113.2(5) . . ?
F30 C75 C56 109.2(6) . . ?
C71 C76 C62 109.7(6) . . ?
C71 C76 H76A 109.7 . . ?
C62 C76 H76A 109.7 . . ?
C71 C76 H76B 109.7 . . ?
C62 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
O6 C77 C80 106.1(5) . . ?
O6 C77 H77A 110.5 . . ?
C80 C77 H77A 110.5 . . ?
O6 C77 H77B 110.5 . . ?
C80 C77 H77B 110.5 . . ?
H77A C77 H77B 108.7 . . ?
C49 C78 H78A 109.5 . . ?
C49 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C49 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C49 C79 H79A 109.5 . . ?
C49 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C49 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C65 C80 C77 106.6(5) . . ?
C65 C80 H80A 110.4 . . ?
C77 C80 H80A 110.4 . . ?
C65 C80 H80B 110.4 . . ?
C77 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
F7 C81 F9 109.0(6) . . ?
F7 C81 F8 106.7(6) . . ?
F9 C81 F8 106.4(6) . . ?
F7 C81 C59 111.5(5) . . ?
F9 C81 C59 112.6(6) . . ?
F8 C81 C59 110.3(6) . . ?
Si2 C82 H82A 109.5 . . ?
Si2 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
Si2 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C49 C83 H83A 109.5 . . ?
C49 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C49 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si1 C84 H84A 109.5 . . ?
Si1 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
Si1 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
F32 C85 F31 108.3(7) . . ?
F32 C85 F33 108.7(7) . . ?
F31 C85 F33 109.5(8) . . ?
F32 C85 C52 112.7(7) . . ?
F31 C85 C52 112.8(7) . . ?
F33 C85 C52 104.7(6) . . ?
F10 C86 F11 110.1(7) . . ?
F10 C86 F12 106.8(6) . . ?
F11 C86 F12 105.3(6) . . ?
F10 C86 C59 112.6(6) . . ?
F11 C86 C59 112.6(5) . . ?
F12 C86 C59 108.9(7) . . ?
F6 C87 F5 111.7(6) . . ?
F6 C87 F4 107.1(7) . . ?
F5 C87 F4 108.5(7) . . ?
F6 C87 C52 113.4(6) . . ?
F5 C87 C52 114.0(7) . . ?
F4 C87 C52 101.4(6) . . ?
Si1 C88 H88A 109.5 . . ?
Si1 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
Si1 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
F3 C89 F2 112.9(8) . . ?
F3 C89 C52 118.3(7) . . ?
F2 C89 C52 116.1(6) . . ?
F3 C89 F1 103.6(8) . . ?
F2 C89 F1 105.8(8) . . ?
C52 C89 F1 96.8(7) . . ?
Si2 C90 H90A 109.5 . . ?
Si2 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
Si2 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
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 C45 2.129(4) . ?
Sn1 O5 2.317(3) . ?
Sn1 O6 2.318(3) . ?
Sn1 H6 1.784(19) . ?
Sn1 H10 1.804(19) . ?
Si1 C69 1.846(6) . ?
Si1 C88 1.856(7) . ?
Si1 C84 1.857(8) . ?
Si1 C55 1.897(5) . ?
Al1 O4 1.723(3) . ?
Al1 O3 1.724(4) . ?
Al1 O1 1.730(4) . ?
Al1 O2 1.734(3) . ?
Si3 C54 1.859(6) . ?
Si3 C66 1.861(6) . ?
Si3 C63 1.863(6) . ?
Si3 C43 1.903(5) . ?
O4 C52 1.341(6) . ?
Si4 C58 1.856(6) . ?
Si4 C51 1.857(6) . ?
Si4 C53 1.875(6) . ?
Si4 C43 1.915(5) . ?
F32 C85 1.306(9) . ?
F13 C64 1.322(8) . ?
O5 C57 1.455(6) . ?
O5 C62 1.476(6) . ?
O1 C56 1.346(6) . ?
F6 C87 1.273(8) . ?
O3 C59 1.358(6) . ?
F34 C61 1.351(8) . ?
F5 C87 1.303(8) . ?
F19 C73 1.323(7) . ?
F2 C89 1.318(8) . ?
Si2 C90 1.834(8) . ?
Si2 C82 1.838(7) . ?
Si2 C74 1.849(7) . ?
Si2 C55 1.902(5) . ?
O6 C77 1.467(6) . ?
O6 C70 1.476(7) . ?
F17 C68 1.333(7) . ?
O2 C48 1.346(6) . ?
F21 C68 1.324(8) . ?
F31 C85 1.334(8) . ?
F7 C81 1.301(7) . ?
F20 C73 1.334(7) . ?
F14 C64 1.354(8) . ?
F15 C64 1.340(7) . ?
F3 C89 1.246(9) . ?
F35 C61 1.328(7) . ?
F28 C75 1.318(7) . ?
F26 C67 1.333(8) . ?
F24 C72 1.334(8) . ?
F12 C86 1.370(9) . ?
F16 C68 1.357(8) . ?
F25 C67 1.312(8) . ?
F27 C67 1.336(8) . ?
F18 C73 1.349(7) . ?
F9 C81 1.342(7) . ?
F36 C61 1.313(8) . ?
F33 C85 1.477(13) . ?
F29 C75 1.315(9) . ?
F30 C75 1.346(8) . ?
F8 C81 1.350(9) . ?
F23 C72 1.327(9) . ?
F22 C72 1.325(8) . ?
F4 C87 1.495(11) . ?
F11 C86 1.332(7) . ?
F10 C86 1.304(9) . ?
C42 C60 1.386(6) . ?
C42 C45 1.414(6) . ?
C42 C55 1.520(6) . ?
C43 C44 1.506(6) . ?
C43 H43 1.0000 . ?
C44 C46 1.402(7) . ?
C44 C45 1.410(6) . ?
C46 C50 1.379(7) . ?
C46 H46 0.9500 . ?
F1 C89 1.624(15) . ?
C48 C68 1.542(8) . ?
C48 C64 1.553(9) . ?
C48 C73 1.575(8) . ?
C49 C79 1.523(10) . ?
C49 C83 1.528(10) . ?
C49 C78 1.529(8) . ?
C49 C50 1.536(7) . ?
C50 C60 1.382(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C89 1.509(9) . ?
C52 C85 1.538(9) . ?
C52 C87 1.567(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 1.0000 . ?
C56 C72 1.544(8) . ?
C56 C75 1.561(8) . ?
C56 C67 1.564(8) . ?
C57 C71 1.504(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C81 1.544(8) . ?
C59 C86 1.548(9) . ?
C59 C61 1.561(9) . ?
C60 H60 0.9500 . ?
C62 C76 1.468(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 C80 1.468(9) . ?
C65 C70 1.480(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C76 1.465(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C80 1.503(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
