#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:49:51 +0300 (Tue, 05 May 2020) $
#$Revision: 251587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/62/7126218.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_7126218
loop_
_publ_author_name
'Do, Dinh Cao Huan'
'Protchenko, Andrey V.'
'Fuentes, M Ángeles'
'Hicks, Jamie'
'Vasko, Petra'
'Aldridge, Simon'
_publ_section_title
;
 N-H cleavage vs. Werner complex formation: reactivity of cationic group
 14 tetrelenes towards amines.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4684
_journal_page_last               4687
_journal_paper_doi               10.1039/d0cc00875c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C16 Al F36 O4, C35 H58 N5 Sn, C6 H14'
_chemical_formula_sum            'C57 H72 Al F36 N5 O4 Sn'
_chemical_formula_weight         1720.86
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-01 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.2930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.02790(10)
_cell_length_b                   19.9344(2)
_cell_length_c                   17.9479(2)
_cell_measurement_reflns_used    28885
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.8880
_cell_measurement_theta_min      4.1460
_cell_volume                     3767.22(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57095
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.249
_diffrn_reflns_theta_min         3.401
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.500(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         15603
_refine_ls_number_restraints     3548
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0979P)²+2.9058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1408
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                14668
_reflns_number_total             15603
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00875c2.cif
_cod_data_source_block           249hdmaf19
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126216--7126223.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7126218
_shelx_shelxl_version_number     2018/3
_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+1/2, -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 0.36277(2) 0.50337(6) 0.65455(2) 0.02600(11) Uani 1 1 d . . . . .
N1 N 0.4332(8) 0.4275(4) 0.5931(5) 0.0266(17) Uani 1 1 d . . . . .
N2 N 0.4361(8) 0.5787(4) 0.5924(5) 0.0244(16) Uani 1 1 d . . . . .
N3 N 0.4670(8) 0.3842(5) 0.4784(5) 0.0330(19) Uani 1 1 d . . . . .
N4 N 0.4635(9) 0.6210(4) 0.4777(6) 0.036(2) Uani 1 1 d . . . . .
N5 N 0.5606(4) 0.5033(7) 0.7485(2) 0.0371(8) Uani 1 1 d . . . . .
H5A H 0.602915 0.466245 0.740011 0.044 Uiso 1 1 calc R U . . .
H5B H 0.604011 0.539558 0.739030 0.044 Uiso 1 1 calc R U . . .
C1 C 0.4512(9) 0.4385(5) 0.5205(6) 0.0248(19) Uani 1 1 d . . . . .
C2 C 0.4536(4) 0.5048(7) 0.4903(3) 0.0281(8) Uani 1 1 d . . . . .
H2 H 0.455530 0.506463 0.437738 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4537(9) 0.5668(5) 0.5246(6) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.3835(12) 0.3274(5) 0.4734(8) 0.040(3) Uani 1 1 d . . . . .
H4A H 0.357913 0.309868 0.420030 0.060 Uiso 1 1 calc R U . . .
H4B H 0.307962 0.341579 0.487400 0.060 Uiso 1 1 calc R U . . .
H4C H 0.428012 0.292345 0.509518 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5174(12) 0.3943(6) 0.4119(6) 0.042(3) Uani 1 1 d . . . . .
H5C H 0.560187 0.353308 0.403058 0.063 Uiso 1 1 calc R U . . .
H5D H 0.578166 0.431543 0.423332 0.063 Uiso 1 1 calc R U . . .
H5E H 0.447382 0.404787 0.365087 0.063 Uiso 1 1 calc R U . . .
C6 C 0.5101(13) 0.6136(6) 0.4117(8) 0.045(3) Uani 1 1 d . . . . .
H6A H 0.589024 0.587623 0.426781 0.068 Uiso 1 1 calc R U . . .
H6B H 0.526464 0.658051 0.393340 0.068 Uiso 1 1 calc R U . . .
H6C H 0.446576 0.590231 0.369808 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3801(12) 0.6800(6) 0.4692(8) 0.043(3) Uani 1 1 d . . . . .
H7A H 0.416031 0.717346 0.447260 0.064 Uiso 1 1 calc R U . . .
H7B H 0.373002 0.692877 0.520485 0.064 Uiso 1 1 calc R U . . .
H7C H 0.295641 0.669027 0.434320 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5704(5) 0.5043(7) 0.8336(3) 0.0413(11) Uani 1 1 d D U . . .
C12 C 0.4759(10) 0.3674(6) 0.6387(7) 0.033(2) Uani 1 1 d . . . . .
C13 C 0.3794(12) 0.3289(6) 0.6606(6) 0.031(3) Uani 1 1 d . . . . .
C14 C 0.4286(14) 0.2774(6) 0.7118(9) 0.048(3) Uani 1 1 d . . . . .
H14 H 0.370917 0.251078 0.729573 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5577(13) 0.2612(7) 0.7395(8) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.586217 0.226176 0.776421 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6401(12) 0.2958(6) 0.7133(8) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.726417 0.281942 0.728165 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6052(11) 0.3503(5) 0.6659(7) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.7085(10) 0.3868(5) 0.6428(7) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.670533 0.428603 0.614516 0.038 Uiso 1 1 calc R U . . .
C19 C 0.7569(13) 0.3429(5) 0.5852(9) 0.047(3) Uani 1 1 d . . . . .
H19A H 0.685161 0.330930 0.539901 0.071 Uiso 1 1 calc R U . . .
H19B H 0.796290 0.301883 0.611766 0.071 Uiso 1 1 calc R U . . .
H19C H 0.819622 0.368239 0.567742 0.071 Uiso 1 1 calc R U . . .
C20 C 0.8211(10) 0.4074(6) 0.7114(8) 0.046(3) Uani 1 1 d . . . . .
H20A H 0.875870 0.437990 0.693254 0.069 Uiso 1 1 calc R U . . .
H20B H 0.869652 0.367372 0.734372 0.069 Uiso 1 1 calc R U . . .
H20C H 0.790409 0.429958 0.750838 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2426(11) 0.3408(5) 0.6310(7) 0.037(3) Uani 1 1 d . . . . .
H21 H 0.228987 0.379539 0.594080 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1708(12) 0.2786(6) 0.5841(9) 0.047(3) Uani 1 1 d . . . . .
H22A H 0.083057 0.291214 0.556412 0.071 Uiso 1 1 calc R U . . .
H22B H 0.170764 0.241839 0.620343 0.071 Uiso 1 1 calc R U . . .
H22C H 0.213840 0.264050 0.546337 0.071 Uiso 1 1 calc R U . . .
C23 C 0.1823(11) 0.3588(5) 0.6947(8) 0.044(3) Uani 1 1 d . . . . .
H23A H 0.179092 0.318894 0.725842 0.066 Uiso 1 1 calc R U . . .
H23B H 0.095969 0.375622 0.670627 0.066 Uiso 1 1 calc R U . . .
H23C H 0.233162 0.393634 0.728429 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4726(10) 0.6391(4) 0.6361(6) 0.0239(19) Uani 1 1 d . . . . .
C25 C 0.6036(10) 0.6564(5) 0.6632(7) 0.031(2) Uani 1 1 d . . . . .
C26 C 0.6412(12) 0.7110(5) 0.7167(8) 0.040(3) Uani 1 1 d . . . . .
H26 H 0.728608 0.721901 0.737668 0.048 Uiso 1 1 calc R U . . .
C27 C 0.5471(15) 0.7496(6) 0.7388(9) 0.049(3) Uani 1 1 d . . . . .
H27 H 0.572411 0.787229 0.772304 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4238(11) 0.7327(5) 0.7124(7) 0.035(2) Uani 1 1 d . . . . .
H28 H 0.362291 0.757332 0.728551 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3853(12) 0.6769(6) 0.6592(7) 0.034(3) Uani 1 1 d . . . . .
C30 C 0.2381(9) 0.6647(6) 0.6285(8) 0.040(3) Uani 1 1 d . . . . .
H30 H 0.220648 0.626786 0.590239 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1703(15) 0.7270(8) 0.5884(10) 0.062(4) Uani 1 1 d . . . . .
H31A H 0.196493 0.736479 0.541864 0.093 Uiso 1 1 calc R U . . .
H31B H 0.192230 0.765174 0.624323 0.093 Uiso 1 1 calc R U . . .
H31C H 0.078284 0.719642 0.573108 0.093 Uiso 1 1 calc R U . . .
C32 C 0.1830(14) 0.6470(7) 0.6961(8) 0.052(3) Uani 1 1 d . . . . .
H32A H 0.090146 0.644660 0.676116 0.078 Uiso 1 1 calc R U . . .
H32B H 0.207492 0.681659 0.736567 0.078 Uiso 1 1 calc R U . . .
H32C H 0.216441 0.603512 0.718471 0.078 Uiso 1 1 calc R U . . .
C33 C 0.7084(10) 0.6192(6) 0.6366(8) 0.040(3) Uani 1 1 d . . . . .
H33 H 0.670969 0.577548 0.607743 0.048 Uiso 1 1 calc R U . . .
C34 C 0.8225(13) 0.5991(7) 0.7083(9) 0.054(3) Uani 1 1 d . . . . .
H34A H 0.880321 0.569785 0.691114 0.081 Uiso 1 1 calc R U . . .
H34B H 0.790859 0.575395 0.746586 0.081 Uiso 1 1 calc R U . . .
H34C H 0.868088 0.639625 0.732259 0.081 Uiso 1 1 calc R U . . .
C35 C 0.7576(11) 0.6619(6) 0.5846(7) 0.043(3) Uani 1 1 d . . . . .
H35A H 0.818923 0.636389 0.566032 0.064 Uiso 1 1 calc R U . . .
H35B H 0.799473 0.701500 0.613377 0.064 Uiso 1 1 calc R U . . .
H35C H 0.687028 0.676235 0.539817 0.064 Uiso 1 1 calc R U . . .
C9 C 0.549(3) 0.4321(12) 0.853(2) 0.053(5) Uani 0.40(2) 1 d D U P A 1
H9A H 0.460056 0.419776 0.827094 0.080 Uiso 0.40(2) 1 calc R U P A 1
H9B H 0.567382 0.427013 0.909318 0.080 Uiso 0.40(2) 1 calc R U P A 1
H9C H 0.604793 0.402650 0.834074 0.080 Uiso 0.40(2) 1 calc R U P A 1
C10 C 0.706(2) 0.526(2) 0.878(2) 0.057(5) Uani 0.40(2) 1 d D U P A 1
H10A H 0.766637 0.498589 0.860016 0.085 Uiso 0.40(2) 1 calc R U P A 1
H10B H 0.721325 0.518356 0.933970 0.085 Uiso 0.40(2) 1 calc R U P A 1
H10C H 0.717991 0.573085 0.868156 0.085 Uiso 0.40(2) 1 calc R U P A 1
C11 C 0.470(2) 0.5511(13) 0.8468(14) 0.046(3) Uani 0.40(2) 1 d D U P A 1
H11A H 0.494297 0.597806 0.842204 0.069 Uiso 0.40(2) 1 calc R U P A 1
H11B H 0.461439 0.543586 0.899070 0.069 Uiso 0.40(2) 1 calc R U P A 1
H11C H 0.387910 0.542119 0.807620 0.069 Uiso 0.40(2) 1 calc R U P A 1
C9A C 0.4948(19) 0.4448(9) 0.8494(15) 0.061(5) Uani 0.60(2) 1 d D U P A 2
H9AA H 0.406765 0.458642 0.842337 0.092 Uiso 0.60(2) 1 calc R U P A 2
H9AB H 0.532709 0.429172 0.903021 0.092 Uiso 0.60(2) 1 calc R U P A 2
H9AC H 0.496180 0.408478 0.812905 0.092 Uiso 0.60(2) 1 calc R U P A 2
C10A C 0.7074(15) 0.4933(12) 0.8836(12) 0.051(4) Uani 0.60(2) 1 d D U P A 2
H10D H 0.751038 0.464500 0.855575 0.077 Uiso 0.60(2) 1 calc R U P A 2
H10E H 0.707938 0.471792 0.932823 0.077 Uiso 0.60(2) 1 calc R U P A 2
H10F H 0.751070 0.536658 0.894662 0.077 Uiso 0.60(2) 1 calc R U P A 2
C11A C 0.5184(18) 0.5723(9) 0.8496(10) 0.046(3) Uani 0.60(2) 1 d D U P A 2
H11D H 0.569935 0.608339 0.837605 0.069 Uiso 0.60(2) 1 calc R U P A 2
H11E H 0.521716 0.574865 0.904745 0.069 Uiso 0.60(2) 1 calc R U P A 2
H11F H 0.430223 0.577028 0.816875 0.069 Uiso 0.60(2) 1 calc R U P A 2
Al1 Al 0.88880(12) 0.5034(2) 0.23277(8) 0.0294(3) Uani 1 1 d D . . . .
F1 F 0.8703(13) 0.3253(9) 0.2434(11) 0.106(3) Uani 0.653(7) 1 d D U P B 1
F1AA F 0.8832(13) 0.4395(7) 0.0632(9) 0.087(3) Uani 0.653(7) 1 d D U P B 1
F2 F 1.0765(13) 0.3146(7) 0.2908(8) 0.088(3) Uani 0.653(7) 1 d D U P B 1
F3 F 0.9655(17) 0.2597(8) 0.1887(11) 0.107(4) Uani 0.653(7) 1 d D U P B 1
F4 F 1.2084(12) 0.4037(7) 0.2468(8) 0.093(3) Uani 0.653(7) 1 d D U P B 1
F5 F 1.1686(15) 0.3237(7) 0.1571(10) 0.080(3) Uani 0.653(7) 1 d D U P B 1
F6 F 1.1504(14) 0.4293(7) 0.1251(8) 0.090(3) Uani 0.653(7) 1 d D U P B 1
F7 F 0.9432(17) 0.3426(9) 0.0438(10) 0.085(3) Uani 0.653(7) 1 d D U P B 1
F9 F 0.7880(11) 0.3575(7) 0.0922(8) 0.077(3) Uani 0.653(7) 1 d D U P B 1
F10 F 0.7917(19) 0.6412(10) 0.0763(13) 0.088(3) Uani 0.488(9) 1 d D U P B 1
F11 F 0.909(2) 0.5602(9) 0.0648(14) 0.095(4) Uani 0.488(9) 1 d D U P B 1
F12 F 0.964(2) 0.6594(10) 0.0486(15) 0.087(4) Uani 0.488(9) 1 d D U P B 1
F13 F 0.8566(16) 0.7055(7) 0.2239(11) 0.086(3) Uani 0.488(9) 1 d D U P B 1
F14 F 0.9752(19) 0.7452(7) 0.1606(11) 0.087(3) Uani 0.488(9) 1 d D U P B 1
F15 F 1.0520(18) 0.7129(8) 0.2756(11) 0.091(3) Uani 0.488(9) 1 d D U P B 1
F16 F 1.187(3) 0.6684(10) 0.1551(14) 0.082(4) Uani 0.488(9) 1 d D U P B 1
F17 F 1.1420(18) 0.5618(8) 0.1514(12) 0.089(3) Uani 0.488(9) 1 d D U P B 1
F18 F 1.204(2) 0.6178(11) 0.2626(11) 0.096(4) Uani 0.488(9) 1 d D U P B 1
F19 F 0.4511(15) 0.5668(10) 0.1967(12) 0.082(4) Uani 0.529(8) 1 d D U P B 1
F20 F 0.6498(15) 0.5954(9) 0.2685(9) 0.077(3) Uani 0.529(8) 1 d D U P B 1
F21 F 0.5778(17) 0.6301(8) 0.1534(10) 0.089(3) Uani 0.529(8) 1 d D U P B 1
F22 F 0.4511(13) 0.4550(8) 0.2220(10) 0.073(3) Uani 0.529(8) 1 d D U P B 1
F23 F 0.6288(17) 0.4002(8) 0.2383(13) 0.083(3) Uani 0.529(8) 1 d D U P B 1
F24 F 0.6091(10) 0.4905(7) 0.3051(6) 0.057(3) Uani 0.529(8) 1 d D U P B 1
F25 F 0.4092(13) 0.4889(10) 0.0783(11) 0.073(3) Uani 0.529(8) 1 d D U P B 1
F26 F 0.5423(15) 0.5690(9) 0.0640(10) 0.087(3) Uani 0.529(8) 1 d D U P B 1
F27 F 0.5723(14) 0.4575(8) 0.0458(8) 0.079(3) Uani 0.529(8) 1 d D U P B 1
F28 F 0.9784(9) 0.4657(5) 0.5317(5) 0.064(2) Uani 0.664(7) 1 d D U P B 1
F29 F 0.8771(12) 0.4047(5) 0.4275(6) 0.065(2) Uani 0.664(7) 1 d D U P B 1
F30 F 0.7916(8) 0.5070(8) 0.4601(6) 0.052(2) Uani 0.664(7) 1 d D U P B 1
F31 F 1.0293(10) 0.6267(5) 0.4050(8) 0.077(3) Uani 0.664(7) 1 d D U P B 1
F32 F 0.9848(13) 0.5689(9) 0.5173(7) 0.084(3) Uani 0.664(7) 1 d D U P B 1
F33 F 0.8355(10) 0.6054(6) 0.4128(8) 0.071(3) Uani 0.664(7) 1 d D U P B 1
F34 F 1.1473(10) 0.5180(7) 0.3659(6) 0.060(2) Uani 0.664(7) 1 d D U P B 1
F35 F 1.1302(11) 0.4288(7) 0.4265(8) 0.087(3) Uani 0.664(7) 1 d D U P B 1
F36 F 1.1744(8) 0.5157(6) 0.4905(5) 0.053(2) Uani 0.664(7) 1 d D U P B 1
O1 O 0.9539(13) 0.4295(7) 0.2205(8) 0.051(3) Uani 0.653(7) 1 d D U P B 1
O2 O 0.9449(18) 0.5840(8) 0.2254(11) 0.053(3) Uani 0.488(9) 1 d D U P B 1
O3 O 0.7311(13) 0.4912(10) 0.1805(13) 0.039(3) Uani 0.529(8) 1 d D U P B 1
O4 O 0.8904(12) 0.4976(9) 0.3309(7) 0.039(3) Uani 0.664(7) 1 d D U P B 1
C36 C 0.9925(16) 0.3827(9) 0.1790(10) 0.052(2) Uani 0.653(7) 1 d D U P B 1
C37 C 0.9790(15) 0.3166(9) 0.2264(11) 0.085(3) Uani 0.653(7) 1 d D U P B 1
C38 C 1.1356(17) 0.3854(8) 0.1763(9) 0.072(3) Uani 0.653(7) 1 d D U P B 1
C39 C 0.9015(14) 0.3784(8) 0.0933(10) 0.066(3) Uani 0.653(7) 1 d D U P B 1
C40 C 0.990(2) 0.6268(11) 0.1780(13) 0.060(3) Uani 0.488(9) 1 d D U P B 1
C41 C 0.914(2) 0.6229(10) 0.0924(13) 0.075(3) Uani 0.488(9) 1 d D U P B 1
C42 C 0.9661(18) 0.6950(10) 0.2081(11) 0.076(3) Uani 0.488(9) 1 d D U P B 1
C43 C 1.130(2) 0.6201(11) 0.1868(12) 0.081(3) Uani 0.488(9) 1 d D U P B 1
C44 C 0.6071(18) 0.5087(11) 0.1733(11) 0.042(2) Uani 0.529(8) 1 d D U P B 1
C45 C 0.5703(18) 0.5807(10) 0.1987(11) 0.070(3) Uani 0.529(8) 1 d D U P B 1
C46 C 0.5763(15) 0.4621(8) 0.2339(10) 0.060(2) Uani 0.529(8) 1 d D U P B 1
C47 C 0.5324(13) 0.5011(10) 0.0851(8) 0.059(2) Uani 0.529(8) 1 d D U P B 1
C48 C 0.9602(11) 0.5105(8) 0.4056(8) 0.0413(19) Uani 0.664(7) 1 d D U P B 1
C49 C 0.9026(10) 0.4699(5) 0.4584(6) 0.0421(19) Uani 0.664(7) 1 d D U P B 1
C50 C 0.9497(11) 0.5874(6) 0.4319(8) 0.059(2) Uani 0.664(7) 1 d D U P B 1
C51 C 1.1045(7) 0.4990(8) 0.4208(5) 0.0424(17) Uani 0.664(7) 1 d D U P B 1
F1A F 0.8318(17) 0.3031(12) 0.1708(15) 0.095(4) Uani 0.347(7) 1 d D U P B 2
F2A F 0.972(2) 0.3046(12) 0.2824(12) 0.101(4) Uani 0.347(7) 1 d D U P B 2
F2AA F 1.005(2) 0.4326(10) 0.0644(14) 0.093(3) Uani 0.347(7) 1 d D U P B 2
F3A F 1.024(2) 0.2641(12) 0.1853(15) 0.083(4) Uani 0.347(7) 1 d D U P B 2
F4A F 1.1868(19) 0.3580(10) 0.2820(11) 0.084(4) Uani 0.347(7) 1 d D U P B 2
F5A F 1.200(2) 0.3543(11) 0.1658(14) 0.075(6) Uani 0.347(7) 1 d D U P B 2
F6A F 1.186(2) 0.4492(9) 0.2216(14) 0.095(4) Uani 0.347(7) 1 d D U P B 2
F7A F 0.962(3) 0.3269(11) 0.0652(18) 0.080(5) Uani 0.347(7) 1 d D U P B 2
F9A F 0.8186(17) 0.4023(12) 0.0682(13) 0.079(3) Uani 0.347(7) 1 d D U P B 2
F10A F 0.7945(19) 0.6599(9) 0.1118(11) 0.088(3) Uani 0.512(9) 1 d D U P B 2
F11A F 0.872(2) 0.5840(9) 0.0575(13) 0.099(4) Uani 0.512(9) 1 d D U P B 2
F12A F 0.931(2) 0.6872(8) 0.0582(13) 0.088(4) Uani 0.512(9) 1 d D U P B 2
F13A F 0.8943(15) 0.6653(7) 0.2627(10) 0.083(3) Uani 0.512(9) 1 d D U P B 2
F14A F 0.9923(16) 0.7372(6) 0.2106(10) 0.081(3) Uani 0.512(9) 1 d D U P B 2
F15A F 1.0969(17) 0.6728(8) 0.3018(11) 0.098(4) Uani 0.512(9) 1 d D U P B 2
F16A F 1.175(3) 0.6826(8) 0.1692(13) 0.083(4) Uani 0.512(9) 1 d D U P B 2
F17A F 1.135(2) 0.5867(9) 0.1081(10) 0.095(3) Uani 0.512(9) 1 d D U P B 2
F18A F 1.2096(19) 0.5858(9) 0.2337(11) 0.094(4) Uani 0.512(9) 1 d D U P B 2
F19A F 0.4648(17) 0.5841(12) 0.2148(12) 0.078(4) Uani 0.471(8) 1 d D U P B 2
F20A F 0.6172(15) 0.5382(9) 0.2958(9) 0.074(3) Uani 0.471(8) 1 d D U P B 2
F21A F 0.6483(16) 0.6076(8) 0.2116(9) 0.077(3) Uani 0.471(8) 1 d D U P B 2
F22A F 0.4631(15) 0.4229(10) 0.2040(12) 0.072(3) Uani 0.471(8) 1 d D U P B 2
F23A F 0.5747(17) 0.3891(8) 0.1284(10) 0.089(4) Uani 0.471(8) 1 d D U P B 2
F24A F 0.6682(16) 0.4064(10) 0.2590(12) 0.076(4) Uani 0.471(8) 1 d D U P B 2
F25A F 0.4104(16) 0.5193(11) 0.0684(13) 0.076(4) Uani 0.471(8) 1 d D U P B 2
F26A F 0.5366(16) 0.5966(9) 0.0984(10) 0.086(3) Uani 0.471(8) 1 d D U P B 2
F27A F 0.5770(12) 0.5209(8) 0.0388(6) 0.067(3) Uani 0.471(8) 1 d D U P B 2
F28A F 0.9787(15) 0.4116(9) 0.4987(9) 0.046(3) Uani 0.336(7) 1 d D U P B 2
F29A F 0.8332(15) 0.3997(9) 0.3831(10) 0.051(3) Uani 0.336(7) 1 d D U P B 2
F30A F 0.801(2) 0.4819(12) 0.4631(13) 0.056(3) Uani 0.336(7) 1 d D U P B 2
F31A F 1.1048(15) 0.5804(12) 0.4225(13) 0.065(3) Uani 0.336(7) 1 d D U P B 2
F32A F 0.991(2) 0.6021(13) 0.5116(12) 0.069(4) Uani 0.336(7) 1 d D U P B 2
F33A F 0.8789(18) 0.6040(12) 0.3869(14) 0.081(4) Uani 0.336(7) 1 d D U P B 2
F34A F 1.150(2) 0.4814(14) 0.3652(12) 0.062(3) Uani 0.336(7) 1 d D U P B 2
F35A F 1.058(2) 0.3976(9) 0.4072(14) 0.079(4) Uani 0.336(7) 1 d D U P B 2
F36A F 1.1719(19) 0.4741(12) 0.4880(10) 0.057(3) Uani 0.336(7) 1 d D U P B 2
O1A O 0.986(3) 0.4475(13) 0.2005(16) 0.051(3) Uani 0.347(7) 1 d D U P B 2
O2A O 0.9789(14) 0.5609(7) 0.2044(10) 0.046(3) Uani 0.512(9) 1 d D U P B 2
O3A O 0.7340(14) 0.5112(11) 0.1776(13) 0.036(3) Uani 0.471(8) 1 d D U P B 2
O4A O 0.908(3) 0.5168(16) 0.3273(17) 0.044(4) Uani 0.336(7) 1 d D U P B 2
C36A C 0.992(3) 0.3825(14) 0.1807(17) 0.059(3) Uani 0.347(7) 1 d D U P B 2
C37A C 0.953(2) 0.3105(14) 0.2062(13) 0.086(3) Uani 0.347(7) 1 d D U P B 2
C38A C 1.144(3) 0.3854(13) 0.2083(16) 0.076(3) Uani 0.347(7) 1 d D U P B 2
C39A C 0.9388(19) 0.3871(11) 0.0886(15) 0.073(3) Uani 0.347(7) 1 d D U P B 2
C40A C 1.000(2) 0.6239(11) 0.1783(12) 0.059(3) Uani 0.512(9) 1 d D U P B 2
C41A C 0.905(2) 0.6374(9) 0.1015(11) 0.080(3) Uani 0.512(9) 1 d D U P B 2
C42A C 0.9934(17) 0.6743(8) 0.2381(11) 0.074(3) Uani 0.512(9) 1 d D U P B 2
C43A C 1.1338(19) 0.6202(10) 0.1723(11) 0.080(3) Uani 0.512(9) 1 d D U P B 2
C44A C 0.611(2) 0.4996(11) 0.1744(12) 0.041(2) Uani 0.471(8) 1 d D U P B 2
C45A C 0.5779(18) 0.5562(11) 0.2230(12) 0.067(3) Uani 0.471(8) 1 d D U P B 2
C46A C 0.5786(17) 0.4271(11) 0.1909(11) 0.063(3) Uani 0.471(8) 1 d D U P B 2
C47A C 0.5314(17) 0.5286(11) 0.0975(10) 0.069(3) Uani 0.471(8) 1 d D U P B 2
C48A C 0.965(2) 0.4965(12) 0.4024(16) 0.045(3) Uani 0.336(7) 1 d D U P B 2
C49A C 0.8928(17) 0.4499(10) 0.4414(12) 0.058(3) Uani 0.336(7) 1 d D U P B 2
C50A C 0.9800(19) 0.5689(11) 0.4364(14) 0.070(3) Uani 0.336(7) 1 d D U P B 2
C51A C 1.0988(19) 0.4654(11) 0.4172(12) 0.065(3) Uani 0.336(7) 1 d D U P B 2
C52 C 1.081(4) 0.4829(17) 0.861(2) 0.106(6) Uani 0.492(15) 1 d D U P C 1
H52A H 1.094708 0.491169 0.810655 0.159 Uiso 0.492(15) 1 calc R U P C 1
H52B H 0.991219 0.474023 0.854217 0.159 Uiso 0.492(15) 1 calc R U P C 1
H52C H 1.107841 0.522492 0.894790 0.159 Uiso 0.492(15) 1 calc R U P C 1
C53 C 1.169(4) 0.4156(16) 0.9045(18) 0.109(5) Uani 0.492(15) 1 d D U P C 1
H53A H 1.137921 0.384138 0.860150 0.130 Uiso 0.492(15) 1 calc R U P C 1
H53B H 1.251260 0.431243 0.899580 0.130 Uiso 0.492(15) 1 calc R U P C 1
C54 C 1.226(4) 0.3587(18) 0.972(2) 0.114(5) Uani 0.492(15) 1 d D U P C 1
H54A H 1.150901 0.332351 0.974448 0.137 Uiso 0.492(15) 1 calc R U P C 1
H54B H 1.252712 0.384391 1.021750 0.137 Uiso 0.492(15) 1 calc R U P C 1
C55 C 1.339(3) 0.3024(18) 0.981(2) 0.119(5) Uani 0.492(15) 1 d D U P C 1
H55A H 1.397986 0.329116 0.960675 0.142 Uiso 0.492(15) 1 calc R U P C 1
H55B H 1.295662 0.272685 0.936842 0.142 Uiso 0.492(15) 1 calc R U P C 1
C56 C 1.444(3) 0.2464(17) 1.037(2) 0.122(6) Uani 0.492(15) 1 d D U P C 1
H56A H 1.466334 0.264412 1.090969 0.147 Uiso 0.492(15) 1 calc R U P C 1
H56B H 1.394626 0.205031 1.037270 0.147 Uiso 0.492(15) 1 calc R U P C 1
C57 C 1.584(3) 0.2203(18) 1.025(2) 0.117(6) Uani 0.492(15) 1 d D U P C 1
H57A H 1.624687 0.187981 1.065870 0.175 Uiso 0.492(15) 1 calc R U P C 1
H57B H 1.567693 0.198865 0.973690 0.175 Uiso 0.492(15) 1 calc R U P C 1
H57C H 1.640238 0.258939 1.028015 0.175 Uiso 0.492(15) 1 calc R U P C 1
C52A C 1.104(3) 0.5163(14) 0.8415(13) 0.096(6) Uani 0.508(15) 1 d D U P C 2
H52D H 1.098227 0.563793 0.853862 0.144 Uiso 0.508(15) 1 calc R U P C 2
H52E H 1.182663 0.508667 0.827476 0.144 Uiso 0.508(15) 1 calc R U P C 2
H52F H 1.031015 0.503725 0.797488 0.144 Uiso 0.508(15) 1 calc R U P C 2
C53A C 1.106(4) 0.4693(13) 0.9197(16) 0.108(5) Uani 0.508(15) 1 d D U P C 2
H53C H 1.179231 0.484031 0.963869 0.130 Uiso 0.508(15) 1 calc R U P C 2
H53D H 1.028177 0.479109 0.933998 0.130 Uiso 0.508(15) 1 calc R U P C 2
C54A C 1.117(3) 0.3863(12) 0.911(2) 0.114(5) Uani 0.508(15) 1 d D U P C 2
H54C H 1.094242 0.376093 0.854588 0.137 Uiso 0.508(15) 1 calc R U P C 2
H54D H 1.049775 0.365918 0.930374 0.137 Uiso 0.508(15) 1 calc R U P C 2
C55A C 1.252(3) 0.3461(19) 0.955(2) 0.115(5) Uani 0.508(15) 1 d D U P C 2
H55C H 1.305155 0.386548 0.971946 0.138 Uiso 0.508(15) 1 calc R U P C 2
H55D H 1.271925 0.332737 0.906278 0.138 Uiso 0.508(15) 1 calc R U P C 2
C56A C 1.353(3) 0.2902(18) 1.016(2) 0.114(5) Uani 0.508(15) 1 d D U P C 2
H56C H 1.305372 0.249144 1.020431 0.137 Uiso 0.508(15) 1 calc R U P C 2
H56D H 1.385807 0.310368 1.068430 0.137 Uiso 0.508(15) 1 calc R U P C 2
C57A C 1.481(3) 0.2688(16) 0.982(2) 0.114(5) Uani 0.508(15) 1 d D U P C 2
H57D H 1.535882 0.236996 1.017986 0.171 Uiso 0.508(15) 1 calc R U P C 2
H57E H 1.448540 0.248066 0.930105 0.171 Uiso 0.508(15) 1 calc R U P C 2
H57F H 1.528926 0.309253 0.978075 0.171 Uiso 0.508(15) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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
N1 Sn1 N2 88.63(14) . . ?
N1 Sn1 N5 88.1(3) . . ?
N2 Sn1 N5 87.7(3) . . ?
C1 N1 C12 123.1(9) . . ?
C1 N1 Sn1 122.9(7) . . ?
C12 N1 Sn1 113.5(7) . . ?
C3 N2 C24 124.6(8) . . ?
C3 N2 Sn1 122.3(6) . . ?
C24 N2 Sn1 112.9(6) . . ?
C1 N3 C4 118.2(9) . . ?
C1 N3 C5 118.8(9) . . ?
C4 N3 C5 116.4(9) . . ?
C3 N4 C6 122.1(9) . . ?
C3 N4 C7 121.6(9) . . ?
C6 N4 C7 111.2(9) . . ?
C8 N5 Sn1 120.4(3) . . ?
C8 N5 H5A 107.2 . . ?
Sn1 N5 H5A 107.2 . . ?
C8 N5 H5B 107.2 . . ?
Sn1 N5 H5B 107.2 . . ?
H5A N5 H5B 106.9 . . ?
N3 C1 N1 118.1(9) . . ?
N3 C1 C2 120.3(8) . . ?
N1 C1 C2 121.6(8) . . ?
C3 C2 C1 130.9(4) . . ?
C3 C2 H2 114.6 . . ?
C1 C2 H2 114.6 . . ?
N2 C3 C2 126.6(9) . . ?
N2 C3 N4 118.7(9) . . ?
C2 C3 N4 114.4(9) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5C 109.5 . . ?
N3 C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
N3 C5 H5E 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 C9 104.4(16) . . ?
N5 C8 C11 109.4(12) . . ?
C9 C8 C11 112.0(16) . . ?
N5 C8 C9A 107.5(12) . . ?
N5 C8 C10A 110.9(10) . . ?
C9A C8 C10A 106.2(16) . . ?
N5 C8 C11A 106.7(10) . . ?
C9A C8 C11A 113.4(12) . . ?
C10A C8 C11A 112.1(12) . . ?
N5 C8 C10 107.2(16) . . ?
C9 C8 C10 110(2) . . ?
C11 C8 C10 113(2) . . ?
C17 C12 N1 121.5(10) . . ?
C17 C12 C13 121.7(11) . . ?
N1 C12 C13 116.6(10) . . ?
C14 C13 C12 113.5(12) . . ?
C14 C13 C21 121.5(11) . . ?
C12 C13 C21 125.0(11) . . ?
C13 C14 C15 124.5(12) . . ?
C13 C14 H14 117.7 . . ?
C15 C14 H14 117.7 . . ?
C16 C15 C14 118.9(12) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 122.5(12) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C12 118.7(11) . . ?
C16 C17 C18 117.3(10) . . ?
C12 C17 C18 124.0(10) . . ?
C17 C18 C20 114.1(10) . . ?
C17 C18 C19 110.2(9) . . ?
C20 C18 C19 109.2(9) . . ?
C17 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 C23 113.5(10) . . ?
C13 C21 C22 111.6(10) . . ?
C23 C21 C22 109.0(9) . . ?
C13 C21 H21 107.5 . . ?
C23 C21 H21 107.5 . . ?
C22 C21 H21 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 119.5(10) . . ?
C29 C24 N2 121.2(10) . . ?
C25 C24 N2 119.0(9) . . ?
C24 C25 C26 118.5(10) . . ?
C24 C25 C33 123.2(10) . . ?
C26 C25 C33 118.3(10) . . ?
C25 C26 C27 120.3(12) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.4(11) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.6(11) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C24 C29 C28 121.7(12) . . ?
C24 C29 C30 123.4(11) . . ?
C28 C29 C30 114.9(11) . . ?
C31 C30 C32 107.7(10) . . ?
C31 C30 C29 110.6(11) . . ?
C32 C30 C29 111.4(11) . . ?
C31 C30 H30 109.0 . . ?
C32 C30 H30 109.0 . . ?
C29 C30 H30 109.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 108.1(10) . . ?
C35 C33 C25 111.2(9) . . ?
C34 C33 C25 111.0(11) . . ?
C35 C33 H33 108.8 . . ?
C34 C33 H33 108.8 . . ?
C25 C33 H33 108.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9A H9AA 109.5 . . ?
C8 C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8 C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8 C10A H10D 109.5 . . ?
C8 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C8 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C8 C11A H11D 109.5 . . ?
C8 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C8 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
O4A Al1 O2A 106.7(12) . . ?
O4A Al1 O3A 112.4(15) . . ?
O2A Al1 O3A 109.8(9) . . ?
O1 Al1 O3 101.8(9) . . ?
O1 Al1 O2 128.6(6) . . ?
O3 Al1 O2 114.3(9) . . ?
O1 Al1 O4 101.3(8) . . ?
O3 Al1 O4 104.1(9) . . ?
O2 Al1 O4 103.8(8) . . ?
O4A Al1 O1A 122.0(15) . . ?
O2A Al1 O1A 81.9(8) . . ?
O3A Al1 O1A 118.0(12) . . ?
C36 O1 Al1 154.4(12) . . ?
C40 O2 Al1 143.9(15) . . ?
C44 O3 Al1 145.4(18) . . ?
C48 O4 Al1 144.1(11) . . ?
O1 C36 C39 111.4(13) . . ?
O1 C36 C38 118.3(16) . . ?
C39 C36 C38 108.8(12) . . ?
O1 C36 C37 100.5(13) . . ?
C39 C36 C37 110.1(13) . . ?
C38 C36 C37 107.1(11) . . ?
F3 C37 F2 111.3(14) . . ?
F3 C37 F1 105.0(14) . . ?
F2 C37 F1 110.9(15) . . ?
F3 C37 C36 117.0(16) . . ?
F2 C37 C36 108.0(13) . . ?
F1 C37 C36 104.4(14) . . ?
F6 C38 F4 108.5(14) . . ?
F6 C38 F5 109.2(15) . . ?
F4 C38 F5 111.0(14) . . ?
F6 C38 C36 112.0(14) . . ?
F4 C38 C36 107.6(15) . . ?
F5 C38 C36 108.7(14) . . ?
F9 C39 F1AA 104.9(12) . . ?
F9 C39 F7 109.8(14) . . ?
F1AA C39 F7 105.3(14) . . ?
F9 C39 C36 111.1(13) . . ?
F1AA C39 C36 109.0(14) . . ?
F7 C39 C36 116.0(14) . . ?
O2 C40 C43 114.9(19) . . ?
O2 C40 C42 101.5(17) . . ?
C43 C40 C42 108.8(15) . . ?
O2 C40 C41 113.4(19) . . ?
C43 C40 C41 109.9(15) . . ?
C42 C40 C41 107.7(15) . . ?
F12 C41 F11 105.9(17) . . ?
F12 C41 F10 107.3(17) . . ?
F11 C41 F10 104.3(16) . . ?
F12 C41 C40 112.1(19) . . ?
F11 C41 C40 111.7(19) . . ?
F10 C41 C40 114.9(19) . . ?
F13 C42 F14 105.2(16) . . ?
F13 C42 F15 101.9(15) . . ?
F14 C42 F15 102.0(16) . . ?
F13 C42 C40 118.7(17) . . ?
F14 C42 C40 113.0(16) . . ?
F15 C42 C40 114.1(16) . . ?
F17 C43 F18 109.1(17) . . ?
F17 C43 F16 106.6(16) . . ?
F18 C43 F16 103.1(17) . . ?
F17 C43 C40 105.6(17) . . ?
F18 C43 C40 113.4(19) . . ?
F16 C43 C40 119(2) . . ?
O3 C44 C46 101.6(16) . . ?
O3 C44 C47 106.2(14) . . ?
C46 C44 C47 119.8(16) . . ?
O3 C44 C45 122.1(18) . . ?
C46 C44 C45 102.3(14) . . ?
C47 C44 C45 106.0(14) . . ?
F21 C45 F20 106.0(17) . . ?
F21 C45 F19 112.8(18) . . ?
F20 C45 F19 116.1(17) . . ?
F21 C45 C44 115.8(16) . . ?
F20 C45 C44 108.4(16) . . ?
F19 C45 C44 97.9(16) . . ?
F22 C46 F24 99.8(14) . . ?
F22 C46 F23 108.4(15) . . ?
F24 C46 F23 109.7(15) . . ?
F22 C46 C44 112.5(15) . . ?
F24 C46 C44 111.3(14) . . ?
F23 C46 C44 114.2(17) . . ?
F27 C47 F25 109.2(17) . . ?
F27 C47 F26 115.8(16) . . ?
F25 C47 F26 107.6(15) . . ?
F27 C47 C44 117.5(14) . . ?
F25 C47 C44 108.9(14) . . ?
F26 C47 C44 96.9(14) . . ?
O4 C48 C49 107.1(11) . . ?
O4 C48 C51 113.4(11) . . ?
C49 C48 C51 114.1(10) . . ?
O4 C48 C50 113.6(14) . . ?
C49 C48 C50 104.0(9) . . ?
C51 C48 C50 104.4(10) . . ?
F28 C49 F29 108.9(9) . . ?
F28 C49 F30 107.4(9) . . ?
F29 C49 F30 114.3(10) . . ?
F28 C49 C48 113.0(10) . . ?
F29 C49 C48 108.5(10) . . ?
F30 C49 C48 104.8(9) . . ?
F33 C50 F31 115.8(12) . . ?
F33 C50 F32 106.4(12) . . ?
F31 C50 F32 120.0(11) . . ?
F33 C50 C48 110.2(11) . . ?
F31 C50 C48 109.3(11) . . ?
F32 C50 C48 92.7(10) . . ?
F34 C51 F36 114.8(10) . . ?
F34 C51 F35 103.7(10) . . ?
F36 C51 F35 97.6(10) . . ?
F34 C51 C48 114.7(10) . . ?
F36 C51 C48 114.5(8) . . ?
F35 C51 C48 109.3(10) . . ?
C36A O1A Al1 141(3) . . ?
C40A O2A Al1 152.9(13) . . ?
C44A O3A Al1 145.2(18) . . ?
C48A O4A Al1 147(3) . . ?
O1A C36A C39A 101(2) . . ?
O1A C36A C38A 91(2) . . ?
C39A C36A C38A 110.4(18) . . ?
O1A C36A C37A 139(3) . . ?
C39A C36A C37A 107.6(16) . . ?
C38A C36A C37A 106.6(16) . . ?
F1A C37A F2A 108.2(18) . . ?
F1A C37A F3A 113(2) . . ?
F2A C37A F3A 107.7(19) . . ?
F1A C37A C36A 106(2) . . ?
F2A C37A C36A 114(2) . . ?
F3A C37A C36A 108(2) . . ?
F5A C38A F6A 111(2) . . ?
F5A C38A F4A 107(2) . . ?
F6A C38A F4A 102(2) . . ?
F5A C38A C36A 117(2) . . ?
F6A C38A C36A 112(3) . . ?
F4A C38A C36A 108(2) . . ?
F9A C39A F2AA 111.3(18) . . ?
F9A C39A F7A 113.8(19) . . ?
F2AA C39A F7A 110(2) . . ?
F9A C39A C36A 110(2) . . ?
F2AA C39A C36A 108(2) . . ?
F7A C39A C36A 103(2) . . ?
O2A C40A C41A 109.5(15) . . ?
O2A C40A C42A 108.5(15) . . ?
C41A C40A C42A 112.0(15) . . ?
O2A C40A C43A 104.2(15) . . ?
C41A C40A C43A 112.1(15) . . ?
C42A C40A C43A 110.1(14) . . ?
F11A C41A F12A 108.6(16) . . ?
F11A C41A F10A 104.4(16) . . ?
F12A C41A F10A 100.8(14) . . ?
F11A C41A C40A 113.9(17) . . ?
F12A C41A C40A 117.2(18) . . ?
F10A C41A C40A 110.3(16) . . ?
F13A C42A F14A 109.6(13) . . ?
F13A C42A F15A 106.9(14) . . ?
F14A C42A F15A 104.1(12) . . ?
F13A C42A C40A 112.2(15) . . ?
F14A C42A C40A 111.2(15) . . ?
F15A C42A C40A 112.5(16) . . ?
F16A C43A F17A 109.9(16) . . ?
F16A C43A F18A 111.8(17) . . ?
F17A C43A F18A 106.8(16) . . ?
F16A C43A C40A 108(2) . . ?
F17A C43A C40A 110.1(17) . . ?
F18A C43A C40A 110.4(17) . . ?
O3A C44A C47A 106.1(16) . . ?
O3A C44A C45A 104.9(17) . . ?
C47A C44A C45A 93.7(16) . . ?
O3A C44A C46A 116.2(19) . . ?
C47A C44A C46A 115.2(18) . . ?
C45A C44A C46A 117.9(17) . . ?
F20A C45A F19A 104.4(16) . . ?
F20A C45A F21A 109.3(17) . . ?
F19A C45A F21A 103.2(17) . . ?
F20A C45A C44A 107.7(17) . . ?
F19A C45A C44A 128.3(19) . . ?
F21A C45A C44A 103.1(15) . . ?
F23A C46A F22A 108.0(15) . . ?
F23A C46A F24A 113.9(17) . . ?
F22A C46A F24A 106.7(16) . . ?
F23A C46A C44A 108.6(17) . . ?
F22A C46A C44A 112.1(18) . . ?
F24A C46A C44A 107.6(16) . . ?
F25A C47A F27A 104.9(17) . . ?
F25A C47A F26A 100.4(16) . . ?
F27A C47A F26A 95.9(16) . . ?
F25A C47A C44A 124(2) . . ?
F27A C47A C44A 115.6(17) . . ?
F26A C47A C44A 111.0(16) . . ?
O4A C48A C49A 119(2) . . ?
O4A C48A C51A 115(2) . . ?
C49A C48A C51A 106.2(15) . . ?
O4A C48A C50A 94(2) . . ?
C49A C48A C50A 113.1(17) . . ?
C51A C48A C50A 108.8(16) . . ?
F30A C49A F28A 116.6(17) . . ?
F30A C49A F29A 108.3(15) . . ?
F28A C49A F29A 102.5(14) . . ?
F30A C49A C48A 112.7(18) . . ?
F28A C49A C48A 109.7(16) . . ?
F29A C49A C48A 106.0(17) . . ?
F33A C50A F32A 101.1(15) . . ?
F33A C50A F31A 115.0(18) . . ?
F32A C50A F31A 104.9(15) . . ?
F33A C50A C48A 104.2(19) . . ?
F32A C50A C48A 138(2) . . ?
F31A C50A C48A 94.0(16) . . ?
F34A C51A F36A 114.0(17) . . ?
F34A C51A F35A 110.1(17) . . ?
F36A C51A F35A 109.3(17) . . ?
F34A C51A C48A 112(2) . . ?
F36A C51A C48A 113.4(19) . . ?
F35A C51A C48A 96.1(16) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C52 157(3) . . ?
C54 C53 H53A 97.1 . . ?
C52 C53 H53A 97.1 . . ?
C54 C53 H53B 97.1 . . ?
C52 C53 H53B 97.1 . . ?
H53A C53 H53B 103.5 . . ?
C53 C54 C55 131(3) . . ?
C53 C54 H54A 104.6 . . ?
C55 C54 H54A 104.6 . . ?
C53 C54 H54B 104.6 . . ?
C55 C54 H54B 104.6 . . ?
H54A C54 H54B 105.7 . . ?
C54 C55 C56 149(3) . . ?
C54 C55 H55A 99.3 . . ?
C56 C55 H55A 99.3 . . ?
C54 C55 H55B 99.3 . . ?
C56 C55 H55B 99.3 . . ?
H55A C55 H55B 104.0 . . ?
C57 C56 C55 127(4) . . ?
C57 C56 H56A 105.5 . . ?
C55 C56 H56A 105.5 . . ?
C57 C56 H56B 105.5 . . ?
C55 C56 H56B 105.5 . . ?
H56A C56 H56B 106.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53A C52A H52D 109.5 . . ?
C53A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C53A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C54A C53A C52A 117.3(18) . . ?
C54A C53A H53C 108.0 . . ?
C52A C53A H53C 108.0 . . ?
C54A C53A H53D 108.0 . . ?
C52A C53A H53D 108.0 . . ?
H53C C53A H53D 107.2 . . ?
C53A C54A C55A 120(3) . . ?
C53A C54A H54C 107.2 . . ?
C55A C54A H54C 107.2 . . ?
C53A C54A H54D 107.2 . . ?
C55A C54A H54D 107.2 . . ?
H54C C54A H54D 106.8 . . ?
C54A C55A C56A 158(3) . . ?
C54A C55A H55C 96.8 . . ?
C56A C55A H55C 96.8 . . ?
C54A C55A H55D 96.8 . . ?
C56A C55A H55D 96.8 . . ?
H55C C55A H55D 103.5 . . ?
C55A C56A C57A 111.7(18) . . ?
C55A C56A H56C 109.3 . . ?
C57A C56A H56C 109.3 . . ?
C55A C56A H56D 109.3 . . ?
C57A C56A H56D 109.3 . . ?
H56C C56A H56D 107.9 . . ?
C56A C57A H57D 109.5 . . ?
C56A C57A H57E 109.5 . . ?
H57D C57A H57E 109.5 . . ?
C56A C57A H57F 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 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 N1 2.148(8) . ?
Sn1 N2 2.166(8) . ?
Sn1 N5 2.327(4) . ?
N1 C1 1.393(13) . ?
N1 C12 1.448(15) . ?
N2 C3 1.308(13) . ?
N2 C24 1.427(12) . ?
N3 C1 1.361(13) . ?
N3 C4 1.445(14) . ?
N3 C5 1.473(13) . ?
N4 C3 1.393(12) . ?
N4 C6 1.433(15) . ?
N4 C7 1.473(14) . ?
N5 C8 1.499(6) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
C1 C2 1.432(16) . ?
C2 C3 1.381(16) . ?
C2 H2 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.517(19) . ?
C8 C11 1.523(18) . ?
C8 C9A 1.524(16) . ?
C8 C10A 1.527(14) . ?
C8 C11A 1.531(15) . ?
C8 C10 1.533(19) . ?
C12 C17 1.404(16) . ?
C12 C13 1.458(16) . ?
C13 C14 1.377(19) . ?
C13 C21 1.462(17) . ?
C14 C15 1.40(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.333(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.510(14) . ?
C18 C20 1.523(16) . ?
C18 C19 1.566(16) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.526(16) . ?
C21 C22 1.573(16) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.380(16) . ?
C24 C25 1.424(14) . ?
C25 C26 1.429(16) . ?
C25 C33 1.563(16) . ?
C26 C27 1.439(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.34(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.445(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.571(16) . ?
C30 C31 1.517(18) . ?
C30 C32 1.551(16) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.482(17) . ?
C33 C34 1.561(17) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
Al1 O4A 1.67(3) . ?
Al1 O1 1.682(13) . ?
Al1 O2A 1.692(14) . ?
Al1 O3A 1.707(14) . ?
Al1 O3 1.730(13) . ?
Al1 O2 1.742(16) . ?
Al1 O4 1.760(13) . ?
Al1 O1A 1.76(2) . ?
F1 C37 1.333(17) . ?
F1AA C39 1.323(16) . ?
F2 C37 1.324(17) . ?
F3 C37 1.306(17) . ?
F4 C38 1.333(17) . ?
F5 C38 1.356(18) . ?
F6 C38 1.314(16) . ?
F7 C39 1.325(16) . ?
F9 C39 1.313(16) . ?
F10 C41 1.342(19) . ?
F11 C41 1.340(18) . ?
F12 C41 1.307(19) . ?
F13 C42 1.336(18) . ?
F14 C42 1.338(19) . ?
F15 C42 1.345(19) . ?
F16 C43 1.36(2) . ?
F17 C43 1.351(18) . ?
F18 C43 1.36(2) . ?
F19 C45 1.334(18) . ?
F20 C45 1.330(17) . ?
F21 C45 1.295(18) . ?
F22 C46 1.340(17) . ?
F23 C46 1.356(18) . ?
F24 C46 1.344(16) . ?
F25 C47 1.350(15) . ?
F26 C47 1.417(18) . ?
F27 C47 1.278(16) . ?
F28 C49 1.336(12) . ?
F29 C49 1.407(12) . ?
F30 C49 1.438(12) . ?
F31 C50 1.368(13) . ?
F32 C50 1.510(15) . ?
F33 C50 1.255(14) . ?
F34 C51 1.269(12) . ?
F35 C51 1.427(16) . ?
F36 C51 1.303(10) . ?
O1 C36 1.339(18) . ?
O2 C40 1.40(2) . ?
O3 C44 1.380(16) . ?
O4 C48 1.358(12) . ?
C36 C39 1.570(19) . ?
C36 C38 1.594(18) . ?
C36 C37 1.598(19) . ?
C40 C43 1.51(2) . ?
C40 C42 1.51(2) . ?
C40 C41 1.52(2) . ?
C44 C46 1.543(18) . ?
C44 C47 1.560(16) . ?
C44 C45 1.594(19) . ?
C48 C49 1.523(14) . ?
C48 C51 1.549(12) . ?
C48 C50 1.617(16) . ?
F1A C37A 1.31(2) . ?
F2A C37A 1.326(19) . ?
F2AA C39A 1.317(19) . ?
F3A C37A 1.34(2) . ?
F4A C38A 1.38(2) . ?
F5A C38A 1.28(4) . ?
F6A C38A 1.35(2) . ?
F7A C39A 1.32(2) . ?
F9A C39A 1.301(19) . ?
F10A C41A 1.365(19) . ?
F11A C41A 1.311(18) . ?
F12A C41A 1.343(18) . ?
F13A C42A 1.308(17) . ?
F14A C42A 1.345(16) . ?
F15A C42A 1.355(18) . ?
F16A C43A 1.331(18) . ?
F17A C43A 1.334(18) . ?
F18A C43A 1.353(19) . ?
F19A C45A 1.334(18) . ?
F20A C45A 1.299(19) . ?
F21A C45A 1.339(19) . ?
F22A C46A 1.364(18) . ?
F23A C46A 1.344(18) . ?
F24A C46A 1.386(18) . ?
F25A C47A 1.294(18) . ?
F26A C47A 1.358(19) . ?
F27A C47A 1.304(18) . ?
F28A C49A 1.399(18) . ?
F29A C49A 1.455(19) . ?
F30A C49A 1.350(18) . ?
F31A C50A 1.487(19) . ?
F32A C50A 1.476(19) . ?
F33A C50A 1.39(2) . ?
F34A C51A 1.264(18) . ?
F35A C51A 1.421(19) . ?
F36A C51A 1.299(18) . ?
O1A C36A 1.35(3) . ?
O2A C40A 1.39(2) . ?
O3A C44A 1.355(17) . ?
O4A C48A 1.37(2) . ?
C36A C39A 1.58(2) . ?
C36A C38A 1.60(2) . ?
C36A C37A 1.60(2) . ?
C40A C41A 1.49(2) . ?
C40A C42A 1.49(2) . ?
C40A C43A 1.51(2) . ?
C44A C47A 1.515(18) . ?
C44A C45A 1.537(18) . ?
C44A C46A 1.541(19) . ?
C48A C49A 1.53(2) . ?
C48A C51A 1.55(2) . ?
C48A C50A 1.56(2) . ?
C52 C53 1.70(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.65(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.65(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.71(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.70(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C52A C53A 1.68(2) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A C54A 1.67(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C55A 1.67(2) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55A C56A 1.72(2) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A C57A 1.74(2) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N3 C1 N1 44.5(14) . . . . ?
C5 N3 C1 N1 -164.8(10) . . . . ?
C4 N3 C1 C2 -135.7(10) . . . . ?
C5 N3 C1 C2 14.9(14) . . . . ?
C12 N1 C1 N3 23.7(14) . . . . ?
Sn1 N1 C1 N3 -164.8(7) . . . . ?
C12 N1 C1 C2 -156.0(8) . . . . ?
Sn1 N1 C1 C2 15.5(12) . . . . ?
N3 C1 C2 C3 -172.1(10) . . . . ?
N1 C1 C2 C3 7.7(9) . . . . ?
C24 N2 C3 C2 160.7(8) . . . . ?
Sn1 N2 C3 C2 -13.4(14) . . . . ?
C24 N2 C3 N4 -25.0(15) . . . . ?
Sn1 N2 C3 N4 160.8(7) . . . . ?
C1 C2 C3 N2 -8.9(11) . . . . ?
C1 C2 C3 N4 176.7(9) . . . . ?
C6 N4 C3 N2 165.9(11) . . . . ?
C7 N4 C3 N2 -41.4(15) . . . . ?
C6 N4 C3 C2 -19.1(14) . . . . ?
C7 N4 C3 C2 133.5(11) . . . . ?
Sn1 N5 C8 C9 80.5(16) . . . . ?
Sn1 N5 C8 C11 -39.6(17) . . . . ?
Sn1 N5 C8 C9A 55.6(15) . . . . ?
Sn1 N5 C8 C10A 171.3(12) . . . . ?
Sn1 N5 C8 C11A -66.3(13) . . . . ?
Sn1 N5 C8 C10 -163.0(19) . . . . ?
C1 N1 C12 C17 62.2(14) . . . . ?
Sn1 N1 C12 C17 -110.1(11) . . . . ?
C1 N1 C12 C13 -123.2(11) . . . . ?
Sn1 N1 C12 C13 64.6(11) . . . . ?
C17 C12 C13 C14 2.4(16) . . . . ?
N1 C12 C13 C14 -172.2(10) . . . . ?
C17 C12 C13 C21 -176.0(11) . . . . ?
N1 C12 C13 C21 9.4(16) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C21 C13 C14 C15 176.8(13) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C14 C15 C16 C17 6(2) . . . . ?
C15 C16 C17 C12 -5(2) . . . . ?
C15 C16 C17 C18 177.6(12) . . . . ?
N1 C12 C17 C16 175.2(11) . . . . ?
C13 C12 C17 C16 0.8(18) . . . . ?
N1 C12 C17 C18 -7.9(17) . . . . ?
C13 C12 C17 C18 177.7(10) . . . . ?
C16 C17 C18 C20 -52.9(14) . . . . ?
C12 C17 C18 C20 130.1(12) . . . . ?
C16 C17 C18 C19 70.3(14) . . . . ?
C12 C17 C18 C19 -106.7(12) . . . . ?
C14 C13 C21 C23 62.7(14) . . . . ?
C12 C13 C21 C23 -119.1(11) . . . . ?
C14 C13 C21 C22 -60.8(14) . . . . ?
C12 C13 C21 C22 117.4(12) . . . . ?
C3 N2 C24 C29 124.0(12) . . . . ?
Sn1 N2 C24 C29 -61.3(11) . . . . ?
C3 N2 C24 C25 -62.8(14) . . . . ?
Sn1 N2 C24 C25 111.8(9) . . . . ?
C29 C24 C25 C26 2.7(17) . . . . ?
N2 C24 C25 C26 -170.6(10) . . . . ?
C29 C24 C25 C33 -176.4(11) . . . . ?
N2 C24 C25 C33 10.3(16) . . . . ?
C24 C25 C26 C27 -3.3(18) . . . . ?
C33 C25 C26 C27 175.9(11) . . . . ?
C25 C26 C27 C28 3.1(19) . . . . ?
C26 C27 C28 C29 -2.2(19) . . . . ?
C25 C24 C29 C28 -1.8(17) . . . . ?
N2 C24 C29 C28 171.3(10) . . . . ?
C25 C24 C29 C30 176.1(11) . . . . ?
N2 C24 C29 C30 -10.8(17) . . . . ?
C27 C28 C29 C24 1.6(19) . . . . ?
C27 C28 C29 C30 -176.5(12) . . . . ?
C24 C29 C30 C31 -120.8(13) . . . . ?
C28 C29 C30 C31 57.2(14) . . . . ?
C24 C29 C30 C32 119.4(13) . . . . ?
C28 C29 C30 C32 -62.6(14) . . . . ?
C24 C25 C33 C35 108.7(12) . . . . ?
C26 C25 C33 C35 -70.5(14) . . . . ?
C24 C25 C33 C34 -131.0(11) . . . . ?
C26 C25 C33 C34 49.9(14) . . . . ?
O3 Al1 O1 C36 69(3) . . . . ?
O2 Al1 O1 C36 -65(3) . . . . ?
O4 Al1 O1 C36 176(3) . . . . ?
O1 Al1 O2 C40 51(3) . . . . ?
O3 Al1 O2 C40 -80(3) . . . . ?
O4 Al1 O2 C40 168(3) . . . . ?
O1 Al1 O3 C44 152(3) . . . . ?
O2 Al1 O3 C44 -65(3) . . . . ?
O4 Al1 O3 C44 47(3) . . . . ?
O1 Al1 O4 C48 90(3) . . . . ?
O3 Al1 O4 C48 -165(2) . . . . ?
O2 Al1 O4 C48 -45(3) . . . . ?
Al1 O1 C36 C39 -36(4) . . . . ?
Al1 O1 C36 C38 92(3) . . . . ?
Al1 O1 C36 C37 -152(3) . . . . ?
O1 C36 C37 F3 156.5(15) . . . . ?
C39 C36 C37 F3 38.9(19) . . . . ?
C38 C36 C37 F3 -79.2(17) . . . . ?
O1 C36 C37 F2 -77.0(16) . . . . ?
C39 C36 C37 F2 165.3(13) . . . . ?
C38 C36 C37 F2 47.2(17) . . . . ?
O1 C36 C37 F1 41.0(16) . . . . ?
C39 C36 C37 F1 -76.6(16) . . . . ?
C38 C36 C37 F1 165.3(14) . . . . ?
O1 C36 C38 F6 -81.0(18) . . . . ?
C39 C36 C38 F6 47.4(18) . . . . ?
C37 C36 C38 F6 166.4(14) . . . . ?
O1 C36 C38 F4 38.1(18) . . . . ?
C39 C36 C38 F4 166.6(13) . . . . ?
C37 C36 C38 F4 -74.5(16) . . . . ?
O1 C36 C38 F5 158.3(15) . . . . ?
C39 C36 C38 F5 -73.2(15) . . . . ?
C37 C36 C38 F5 45.7(17) . . . . ?
O1 C36 C39 F9 -65.4(18) . . . . ?
C38 C36 C39 F9 162.4(13) . . . . ?
C37 C36 C39 F9 45.3(18) . . . . ?
O1 C36 C39 F1AA 49.8(18) . . . . ?
C38 C36 C39 F1AA -82.5(15) . . . . ?
C37 C36 C39 F1AA 160.4(13) . . . . ?
O1 C36 C39 F7 168.3(16) . . . . ?
C38 C36 C39 F7 36.1(19) . . . . ?
C37 C36 C39 F7 -81.0(17) . . . . ?
Al1 O2 C40 C43 -84(3) . . . . ?
Al1 O2 C40 C42 159(2) . . . . ?
Al1 O2 C40 C41 43(3) . . . . ?
O2 C40 C41 F12 -174.9(19) . . . . ?
C43 C40 C41 F12 -45(2) . . . . ?
C42 C40 C41 F12 74(2) . . . . ?
O2 C40 C41 F11 -56(2) . . . . ?
C43 C40 C41 F11 74(2) . . . . ?
C42 C40 C41 F11 -167.7(18) . . . . ?
O2 C40 C41 F10 62(2) . . . . ?
C43 C40 C41 F10 -167.6(17) . . . . ?
C42 C40 C41 F10 -49(2) . . . . ?
O2 C40 C42 F13 -42(2) . . . . ?
C43 C40 C42 F13 -163.7(18) . . . . ?
C41 C40 C42 F13 77(2) . . . . ?
O2 C40 C42 F14 -166.0(19) . . . . ?
C43 C40 C42 F14 73(2) . . . . ?
C41 C40 C42 F14 -47(2) . . . . ?
O2 C40 C42 F15 78(2) . . . . ?
C43 C40 C42 F15 -43(2) . . . . ?
C41 C40 C42 F15 -162.5(17) . . . . ?
O2 C40 C43 F17 74(2) . . . . ?
C42 C40 C43 F17 -173.5(17) . . . . ?
C41 C40 C43 F17 -56(2) . . . . ?
O2 C40 C43 F18 -46(2) . . . . ?
C42 C40 C43 F18 67(2) . . . . ?
C41 C40 C43 F18 -175.2(17) . . . . ?
O2 C40 C43 F16 -167.0(19) . . . . ?
C42 C40 C43 F16 -54(2) . . . . ?
C41 C40 C43 F16 64(2) . . . . ?
Al1 O3 C44 C46 -83(3) . . . . ?
Al1 O3 C44 C47 151(2) . . . . ?
Al1 O3 C44 C45 29(4) . . . . ?
O3 C44 C45 F21 73(2) . . . . ?
C46 C44 C45 F21 -175.0(15) . . . . ?
C47 C44 C45 F21 -49(2) . . . . ?
O3 C44 C45 F20 -46(2) . . . . ?
C46 C44 C45 F20 66.1(18) . . . . ?
C47 C44 C45 F20 -167.7(16) . . . . ?
O3 C44 C45 F19 -167.1(19) . . . . ?
C46 C44 C45 F19 -54.8(17) . . . . ?
C47 C44 C45 F19 71.4(17) . . . . ?
O3 C44 C46 F22 -161.1(16) . . . . ?
C47 C44 C46 F22 -45(2) . . . . ?
C45 C44 C46 F22 72.0(17) . . . . ?
O3 C44 C46 F24 87.9(17) . . . . ?
C47 C44 C46 F24 -155.6(15) . . . . ?
C45 C44 C46 F24 -39.0(17) . . . . ?
O3 C44 C46 F23 -37(2) . . . . ?
C47 C44 C46 F23 79(2) . . . . ?
C45 C44 C46 F23 -163.9(14) . . . . ?
O3 C44 C47 F27 29(2) . . . . ?
C46 C44 C47 F27 -85(2) . . . . ?
C45 C44 C47 F27 160.2(17) . . . . ?
O3 C44 C47 F25 153.8(19) . . . . ?
C46 C44 C47 F25 40(2) . . . . ?
C45 C44 C47 F25 -75(2) . . . . ?
O3 C44 C47 F26 -94.9(18) . . . . ?
C46 C44 C47 F26 151.1(16) . . . . ?
C45 C44 C47 F26 36.4(16) . . . . ?
Al1 O4 C48 C49 -164(2) . . . . ?
Al1 O4 C48 C51 -37(3) . . . . ?
Al1 O4 C48 C50 82(2) . . . . ?
O4 C48 C49 F28 165.4(12) . . . . ?
C51 C48 C49 F28 39.0(14) . . . . ?
C50 C48 C49 F28 -74.1(11) . . . . ?
O4 C48 C49 F29 44.5(14) . . . . ?
C51 C48 C49 F29 -81.8(12) . . . . ?
C50 C48 C49 F29 165.1(10) . . . . ?
O4 C48 C49 F30 -78.0(14) . . . . ?
C51 C48 C49 F30 155.7(10) . . . . ?
C50 C48 C49 F30 42.6(11) . . . . ?
O4 C48 C50 F33 47.4(15) . . . . ?
C49 C48 C50 F33 -68.7(13) . . . . ?
C51 C48 C50 F33 171.4(11) . . . . ?
O4 C48 C50 F31 -80.9(13) . . . . ?
C49 C48 C50 F31 163.0(10) . . . . ?
C51 C48 C50 F31 43.1(13) . . . . ?
O4 C48 C50 F32 155.9(11) . . . . ?
C49 C48 C50 F32 39.9(10) . . . . ?
C51 C48 C50 F32 -80.1(10) . . . . ?
O4 C48 C51 F34 39.5(19) . . . . ?
C49 C48 C51 F34 162.5(12) . . . . ?
C50 C48 C51 F34 -84.6(14) . . . . ?
O4 C48 C51 F36 175.4(15) . . . . ?
C49 C48 C51 F36 -61.6(16) . . . . ?
C50 C48 C51 F36 51.3(15) . . . . ?
O4 C48 C51 F35 -76.3(15) . . . . ?
C49 C48 C51 F35 46.6(13) . . . . ?
C50 C48 C51 F35 159.5(10) . . . . ?
O4A Al1 O1A C36A 91(4) . . . . ?
O2A Al1 O1A C36A -164(4) . . . . ?
O3A Al1 O1A C36A -56(4) . . . . ?
O4A Al1 O2A C40A -85(3) . . . . ?
O3A Al1 O2A C40A 37(3) . . . . ?
O1A Al1 O2A C40A 154(4) . . . . ?
O4A Al1 O3A C44A -38(4) . . . . ?
O2A Al1 O3A C44A -157(3) . . . . ?
O1A Al1 O3A C44A 112(3) . . . . ?
O2A Al1 O4A C48A -103(4) . . . . ?
O3A Al1 O4A C48A 137(4) . . . . ?
O1A Al1 O4A C48A -12(5) . . . . ?
Al1 O1A C36A C39A 98(3) . . . . ?
Al1 O1A C36A C38A -151(3) . . . . ?
Al1 O1A C36A C37A -35(6) . . . . ?
O1A C36A C37A F1A 81(4) . . . . ?
C39A C36A C37A F1A -50(3) . . . . ?
C38A C36A C37A F1A -168(2) . . . . ?
O1A C36A C37A F2A -38(4) . . . . ?
C39A C36A C37A F2A -169(2) . . . . ?
C38A C36A C37A F2A 73(3) . . . . ?
O1A C36A C37A F3A -157(4) . . . . ?
C39A C36A C37A F3A 72(2) . . . . ?
C38A C36A C37A F3A -47(2) . . . . ?
O1A C36A C38A F5A -140(2) . . . . ?
C39A C36A C38A F5A -38(3) . . . . ?
C37A C36A C38A F5A 78(2) . . . . ?
O1A C36A C38A F6A -12(3) . . . . ?
C39A C36A C38A F6A 90(3) . . . . ?
C37A C36A C38A F6A -153(2) . . . . ?
O1A C36A C38A F4A 99(3) . . . . ?
C39A C36A C38A F4A -159(2) . . . . ?
C37A C36A C38A F4A -42(3) . . . . ?
O1A C36A C39A F9A -69(3) . . . . ?
C38A C36A C39A F9A -163(2) . . . . ?
C37A C36A C39A F9A 81(2) . . . . ?
O1A C36A C39A F2AA 53(3) . . . . ?
C38A C36A C39A F2AA -42(3) . . . . ?
C37A C36A C39A F2AA -158(2) . . . . ?
O1A C36A C39A F7A 170(2) . . . . ?
C38A C36A C39A F7A 75(2) . . . . ?
C37A C36A C39A F7A -41(2) . . . . ?
Al1 O2A C40A C41A -61(3) . . . . ?
Al1 O2A C40A C42A 62(3) . . . . ?
Al1 O2A C40A C43A 179(3) . . . . ?
O2A C40A C41A F11A -34(2) . . . . ?
C42A C40A C41A F11A -154.7(18) . . . . ?
C43A C40A C41A F11A 81(2) . . . . ?
O2A C40A C41A F12A -162.7(17) . . . . ?
C42A C40A C41A F12A 77(2) . . . . ?
C43A C40A C41A F12A -48(2) . . . . ?
O2A C40A C41A F10A 82.7(18) . . . . ?
C42A C40A C41A F10A -38(2) . . . . ?
C43A C40A C41A F10A -162.1(15) . . . . ?
O2A C40A C42A F13A -46.6(19) . . . . ?
C41A C40A C42A F13A 74(2) . . . . ?
C43A C40A C42A F13A -160.2(15) . . . . ?
O2A C40A C42A F14A -169.8(15) . . . . ?
C41A C40A C42A F14A -49(2) . . . . ?
C43A C40A C42A F14A 76.7(18) . . . . ?
O2A C40A C42A F15A 73.9(18) . . . . ?
C41A C40A C42A F15A -165.1(15) . . . . ?
C43A C40A C42A F15A -40(2) . . . . ?
O2A C40A C43A F16A -162.7(17) . . . . ?
C41A C40A C43A F16A 79(2) . . . . ?
C42A C40A C43A F16A -46(2) . . . . ?
O2A C40A C43A F17A 77.3(18) . . . . ?
C41A C40A C43A F17A -41(2) . . . . ?
C42A C40A C43A F17A -166.4(16) . . . . ?
O2A C40A C43A F18A -40.3(19) . . . . ?
C41A C40A C43A F18A -158.6(16) . . . . ?
C42A C40A C43A F18A 76(2) . . . . ?
Al1 O3A C44A C47A 177(3) . . . . ?
Al1 O3A C44A C45A 79(4) . . . . ?
Al1 O3A C44A C46A -53(4) . . . . ?
O3A C44A C45A F20A -83(2) . . . . ?
C47A C44A C45A F20A 168.8(16) . . . . ?
C46A C44A C45A F20A 48(2) . . . . ?
O3A C44A C45A F19A 151(2) . . . . ?
C47A C44A C45A F19A 43(3) . . . . ?
C46A C44A C45A F19A -78(3) . . . . ?
O3A C44A C45A F21A 32(2) . . . . ?
C47A C44A C45A F21A -75.8(17) . . . . ?
C46A C44A C45A F21A 163.0(16) . . . . ?
O3A C44A C46A F23A -75(2) . . . . ?
C47A C44A C46A F23A 50(2) . . . . ?
C45A C44A C46A F23A 159.6(16) . . . . ?
O3A C44A C46A F22A 166.1(17) . . . . ?
C47A C44A C46A F22A -69(2) . . . . ?
C45A C44A C46A F22A 40(2) . . . . ?
O3A C44A C46A F24A 49(2) . . . . ?
C47A C44A C46A F24A 174.0(17) . . . . ?
C45A C44A C46A F24A -77(2) . . . . ?
O3A C44A C47A F25A 170(2) . . . . ?
C45A C44A C47A F25A -83(2) . . . . ?
C46A C44A C47A F25A 40(3) . . . . ?
O3A C44A C47A F27A 38(3) . . . . ?
C45A C44A C47A F27A 144.5(17) . . . . ?
C46A C44A C47A F27A -92(2) . . . . ?
O3A C44A C47A F26A -70(2) . . . . ?
C45A C44A C47A F26A 36.7(19) . . . . ?
C46A C44A C47A F26A 160.0(17) . . . . ?
Al1 O4A C48A C49A -94(5) . . . . ?
Al1 O4A C48A C51A 33(5) . . . . ?
Al1 O4A C48A C50A 146(4) . . . . ?
O4A C48A C49A F30A -75(3) . . . . ?
C51A C48A C49A F30A 153.3(18) . . . . ?
C50A C48A C49A F30A 34(3) . . . . ?
O4A C48A C49A F28A 153(3) . . . . ?
C51A C48A C49A F28A 22(2) . . . . ?
C50A C48A C49A F28A -98(2) . . . . ?
O4A C48A C49A F29A 43(3) . . . . ?
C51A C48A C49A F29A -88.4(19) . . . . ?
C50A C48A C49A F29A 152.3(18) . . . . ?
O4A C48A C50A F33A 29(2) . . . . ?
C49A C48A C50A F33A -95(2) . . . . ?
C51A C48A C50A F33A 147.5(19) . . . . ?
O4A C48A C50A F32A 155(3) . . . . ?
C49A C48A C50A F32A 31(3) . . . . ?
C51A C48A C50A F32A -87(3) . . . . ?
O4A C48A C50A F31A -88(2) . . . . ?
C49A C48A C50A F31A 148.3(19) . . . . ?
C51A C48A C50A F31A 31(2) . . . . ?
O4A C48A C51A F34A 20(3) . . . . ?
C49A C48A C51A F34A 153(2) . . . . ?
C50A C48A C51A F34A -84(2) . . . . ?
O4A C48A C51A F36A 151(2) . . . . ?
C49A C48A C51A F36A -75(2) . . . . ?
C50A C48A C51A F36A 47(2) . . . . ?
O4A C48A C51A F35A -95(2) . . . . ?
C49A C48A C51A F35A 39(2) . . . . ?
C50A C48A C51A F35A 160.8(19) . . . . ?
C52 C53 C54 C55 -171(7) . . . . ?
C53 C54 C55 C56 164(5) . . . . ?
C54 C55 C56 C57 -154(6) . . . . ?
C52A C53A C54A C55A 106(3) . . . . ?
C53A C54A C55A C56A 120(8) . . . . ?
C54A C55A C56A C57A 154(7) . . . . ?
