#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/90/4109016.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_4109016
loop_
_publ_author_name
'Yann Sarazin'
'David L. Hughes'
'Nikolas Kaltsoyannis'
'Joseph A. Wright'
'Manfred Bochmann'
_publ_section_title
;
 Thallium(I) Sandwich, Multidecker, and Ether Complexes Stabilized by
 Weakly-Coordinating Anions: A Spectroscopic, Structural, and Theoretical
 Investigation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              881
_journal_page_last               894
_journal_paper_doi               10.1021/ja0657105
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C10 H15 Sn, C36 H2 B2 F30 N, 1.5(C H2 Cl2)'
_chemical_formula_structural     '[Sn(C5Me5)][H2N{B(C6F5)3}2].1.5(CH2Cl2)'
_chemical_formula_sum            'C47.5 H20 B2 Cl3 F30 N Sn'
_chemical_formula_weight         1421.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and CrysAlis RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.688(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.3882(13)
_cell_length_b                   14.5749(5)
_cell_length_c                   24.8491(14)
_cell_measurement_temperature    140(2)
_cell_volume                     9898.4(8)
_computing_cell_refinement
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta 
;
_computing_data_collection
;
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.27p5 beta 
;
_computing_data_reduction
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta 
;
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47931
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.047
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_description       prism
_exptl_crystal_F_000             5544
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.176
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         8630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0735P)²+19.6035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                5995
_reflns_number_total             8630
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja0657105si20060816_114040_7.cif
_cod_data_source_block           yanns20
_cod_original_formula_sum        'C47.50 H20 B2 Cl3 F30 N Sn'
_cod_database_code               4109016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn Sn 0.110707(15) 0.71789(3) 0.474927(16) 0.03884(14) Uani 1 1 d .
N1 N 0.16605(13) 0.2353(2) 0.27132(15) 0.0171(8) Uani 1 1 d .
H1A H 0.1941 0.2036 0.2841 0.021 Uiso 1 1 calc R
H1B H 0.1438 0.2060 0.2850 0.021 Uiso 1 1 calc R
B1 B 0.17600(19) 0.3320(3) 0.3066(2) 0.0172(11) Uani 1 1 d .
C11A C 0.16049(16) 0.4189(3) 0.26349(18) 0.0167(9) Uani 1 1 d .
C12A C 0.18946(15) 0.4444(3) 0.22883(18) 0.0163(9) Uani 1 1 d .
F12A F 0.22977(9) 0.39540(16) 0.22973(11) 0.0219(6) Uani 1 1 d .
C13A C 0.18003(16) 0.5179(3) 0.19286(19) 0.0190(10) Uani 1 1 d .
F13A F 0.20934(10) 0.53802(18) 0.16037(11) 0.0270(6) Uani 1 1 d .
C14A C 0.13882(18) 0.5698(3) 0.18907(19) 0.0223(10) Uani 1 1 d .
F14A F 0.12925(11) 0.64259(18) 0.15433(12) 0.0339(7) Uani 1 1 d .
C15A C 0.10824(16) 0.5469(3) 0.22111(19) 0.0200(10) Uani 1 1 d .
F15A F 0.06741(10) 0.59620(18) 0.21704(12) 0.0330(7) Uani 1 1 d .
C16A C 0.11918(16) 0.4727(3) 0.25655(18) 0.0173(9) Uani 1 1 d .
F16A F 0.08579(9) 0.45427(17) 0.28486(11) 0.0244(6) Uani 1 1 d .
C11B C 0.14663(16) 0.3303(3) 0.35584(18) 0.0181(10) Uani 1 1 d .
C12B C 0.12180(17) 0.2586(3) 0.37270(19) 0.0231(10) Uani 1 1 d .
F12B F 0.11748(11) 0.17532(18) 0.34660(12) 0.0320(7) Uani 1 1 d .
C13B C 0.09972(18) 0.2631(3) 0.4156(2) 0.0268(11) Uani 1 1 d .
F13B F 0.07485(12) 0.1903(2) 0.42713(13) 0.0428(8) Uani 1 1 d .
C14B C 0.10184(18) 0.3422(4) 0.4453(2) 0.0287(12) Uani 1 1 d .
F14B F 0.07968(12) 0.3490(2) 0.48658(12) 0.0423(8) Uani 1 1 d .
C15B C 0.12686(19) 0.4158(3) 0.4316(2) 0.0280(11) Uani 1 1 d .
F15B F 0.12915(12) 0.4948(2) 0.46019(13) 0.0435(8) Uani 1 1 d .
C16B C 0.14810(17) 0.4080(3) 0.38877(19) 0.0219(10) Uani 1 1 d .
F16B F 0.17125(10) 0.48356(17) 0.37719(12) 0.0302(7) Uani 1 1 d .
C11C C 0.23410(16) 0.3349(3) 0.34439(17) 0.0169(9) Uani 1 1 d .
C12C C 0.25438(16) 0.2597(3) 0.37685(18) 0.0172(9) Uani 1 1 d .
F12C F 0.22708(9) 0.18216(16) 0.37434(11) 0.0243(6) Uani 1 1 d .
C13C C 0.30035(18) 0.2558(3) 0.4121(2) 0.0249(11) Uani 1 1 d .
F13C F 0.31727(11) 0.17910(18) 0.44161(12) 0.0342(7) Uani 1 1 d .
C14C C 0.33007(17) 0.3320(3) 0.4187(2) 0.0243(11) Uani 1 1 d .
F14C F 0.37520(10) 0.3313(2) 0.45319(13) 0.0377(7) Uani 1 1 d .
C15C C 0.31139(17) 0.4097(3) 0.38923(19) 0.0201(10) Uani 1 1 d .
F15C F 0.33932(10) 0.48618(17) 0.39667(11) 0.0286(6) Uani 1 1 d .
C16C C 0.26540(16) 0.4101(3) 0.35373(18) 0.0181(10) Uani 1 1 d .
F16C F 0.25144(9) 0.49089(16) 0.32789(11) 0.0237(6) Uani 1 1 d .
B2 B 0.14930(18) 0.2123(3) 0.2050(2) 0.0178(10) Uani 1 1 d .
C21A C 0.10604(15) 0.2845(3) 0.17541(18) 0.0165(9) Uani 1 1 d .
C22A C 0.10553(17) 0.3466(3) 0.13283(19) 0.0201(10) Uani 1 1 d .
F22A F 0.14508(9) 0.35723(17) 0.11299(11) 0.0236(6) Uani 1 1 d .
C23A C 0.06661(19) 0.4020(3) 0.1090(2) 0.0265(11) Uani 1 1 d .
F23A F 0.06909(11) 0.46082(19) 0.06765(12) 0.0363(7) Uani 1 1 d .
C24A C 0.02526(17) 0.3995(3) 0.1275(2) 0.0258(11) Uani 1 1 d .
F24A F -0.01287(10) 0.4555(2) 0.10485(14) 0.0410(8) Uani 1 1 d .
C25A C 0.02342(17) 0.3419(3) 0.1701(2) 0.0254(11) Uani 1 1 d .
F25A F -0.01636(10) 0.3379(2) 0.18879(13) 0.0358(7) Uani 1 1 d .
C26A C 0.06352(16) 0.2860(3) 0.19260(18) 0.0206(10) Uani 1 1 d .
F26A F 0.05950(10) 0.22920(18) 0.23426(11) 0.0270(6) Uani 1 1 d .
C21B C 0.12786(16) 0.1039(3) 0.20070(19) 0.0193(10) Uani 1 1 d .
C22B C 0.15480(17) 0.0348(3) 0.2334(2) 0.0220(10) Uani 1 1 d .
F22B F 0.19790(10) 0.05521(16) 0.27027(11) 0.0278(6) Uani 1 1 d .
C23B C 0.14209(19) -0.0565(3) 0.2300(2) 0.0297(12) Uani 1 1 d .
F23B F 0.17043(12) -0.11876(19) 0.26343(15) 0.0438(8) Uani 1 1 d .
C24B C 0.1001(2) -0.0840(3) 0.1913(3) 0.0363(13) Uani 1 1 d .
F24B F 0.08701(13) -0.1728(2) 0.18707(18) 0.0570(10) Uani 1 1 d .
C25B C 0.0720(2) -0.0191(4) 0.1581(2) 0.0371(13) Uani 1 1 d .
F25B F 0.03069(12) -0.0444(2) 0.11932(16) 0.0562(10) Uani 1 1 d .
C26B C 0.08545(18) 0.0721(3) 0.1632(2) 0.0273(11) Uani 1 1 d .
F26B F 0.05498(11) 0.1292(2) 0.12780(12) 0.0368(7) Uani 1 1 d .
C21C C 0.19520(17) 0.2041(3) 0.17680(18) 0.0183(9) Uani 1 1 d .
C22C C 0.24491(16) 0.2053(3) 0.20314(18) 0.0185(9) Uani 1 1 d .
F22C F 0.26099(9) 0.21630(17) 0.25934(10) 0.0234(6) Uani 1 1 d .
C23C C 0.28071(17) 0.1935(3) 0.1761(2) 0.0224(10) Uani 1 1 d .
F23C F 0.32813(9) 0.19492(18) 0.20485(12) 0.0283(6) Uani 1 1 d .
C24C C 0.26800(18) 0.1799(3) 0.1192(2) 0.0232(11) Uani 1 1 d .
F24C F 0.30298(11) 0.17163(19) 0.09220(12) 0.0340(7) Uani 1 1 d .
C25C C 0.21962(18) 0.1750(3) 0.0911(2) 0.0240(11) Uani 1 1 d .
F25C F 0.20589(11) 0.16149(19) 0.03556(11) 0.0340(7) Uani 1 1 d .
C26C C 0.18527(16) 0.1858(3) 0.12035(19) 0.0198(10) Uani 1 1 d .
F26C F 0.13771(9) 0.17767(17) 0.08941(10) 0.0236(6) Uani 1 1 d .
C31 C 0.0564(2) 0.7458(4) 0.3822(2) 0.0366(13) Uani 1 1 d .
C311 C 0.0549(3) 0.6854(5) 0.3333(3) 0.0593(18) Uani 1 1 d .
H31A H 0.0449 0.6248 0.3407 0.089 Uiso 1 1 calc R
H31B H 0.0868 0.6828 0.3271 0.089 Uiso 1 1 calc R
H31C H 0.0320 0.7097 0.3007 0.089 Uiso 1 1 calc R
C32 C 0.02604(18) 0.7389(3) 0.4188(2) 0.0294(11) Uani 1 1 d .
C321 C -0.0145(2) 0.6719(5) 0.4161(3) 0.0580(18) Uani 1 1 d .
H32A H -0.0453 0.7003 0.3984 0.087 Uiso 1 1 calc R
H32B H -0.0141 0.6533 0.4533 0.087 Uiso 1 1 calc R
H32C H -0.0100 0.6192 0.3949 0.087 Uiso 1 1 calc R
C33 C 0.03709(19) 0.8142(4) 0.4574(2) 0.0316(12) Uani 1 1 d .
C331 C 0.0096(3) 0.8362(5) 0.4992(3) 0.0561(18) Uani 1 1 d .
H33A H -0.0223 0.8589 0.4802 0.084 Uiso 1 1 calc R
H33B H 0.0271 0.8821 0.5246 0.084 Uiso 1 1 calc R
H33C H 0.0064 0.7818 0.5197 0.084 Uiso 1 1 calc R
C34 C 0.0750(2) 0.8684(3) 0.4443(2) 0.0323(12) Uani 1 1 d .
C341 C 0.0931(3) 0.9582(4) 0.4703(3) 0.0563(18) Uani 1 1 d .
H34A H 0.1261 0.9677 0.4685 0.084 Uiso 1 1 calc R
H34B H 0.0922 0.9583 0.5086 0.084 Uiso 1 1 calc R
H34C H 0.0727 1.0066 0.4505 0.084 Uiso 1 1 calc R
C35 C 0.0865(2) 0.8251(4) 0.3981(2) 0.0371(13) Uani 1 1 d .
C351 C 0.1209(3) 0.8648(5) 0.3674(4) 0.070(2) Uani 1 1 d .
H35A H 0.1048 0.9136 0.3435 0.106 Uiso 1 1 calc R
H35B H 0.1302 0.8178 0.3452 0.106 Uiso 1 1 calc R
H35C H 0.1495 0.8882 0.3939 0.106 Uiso 1 1 calc R
C4 C 0.2441(3) 0.5027(4) 0.0561(3) 0.0580(19) Uani 1 1 d .
H4A H 0.2662 0.5212 0.0915 0.070 Uiso 1 1 calc R
H4B H 0.2123 0.5289 0.0542 0.070 Uiso 1 1 calc R
Cl41 Cl 0.23899(7) 0.38498(10) 0.05565(8) 0.0565(5) Uani 1 1 d .
Cl42 Cl 0.26497(8) 0.54875(11) 0.00239(8) 0.0641(5) Uani 1 1 d .
C5 C -0.0131(6) 0.0307(8) 0.2414(8) 0.052(5) Uani 0.50 1 d P
H5A H -0.0049 0.0585 0.2096 0.062 Uiso 0.50 1 calc PR
H5B H -0.0456 0.0513 0.2413 0.062 Uiso 0.50 1 calc PR
Cl51 Cl 0.02777(12) 0.0664(2) 0.30134(18) 0.0617(10) Uani 0.50 1 d P
Cl52 Cl -0.01344(15) -0.0892(2) 0.2341(2) 0.0741(14) Uani 0.50 1 d P
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
C35 Sn C31 34.22(19) . .
C35 Sn C32 56.23(18) . .
C31 Sn C32 33.70(18) . .
C35 Sn C34 33.97(18) . .
C31 Sn C34 56.86(17) . .
C32 Sn C34 56.69(17) . .
C35 Sn C33 56.21(18) . .
C31 Sn C33 56.34(17) . .
C32 Sn C33 33.97(17) . .
C34 Sn C33 34.14(18) . .
B2 N1 B1 132.8(3) . .
B2 N1 H1A 104.0 . .
B1 N1 H1A 104.0 . .
B2 N1 H1B 104.0 . .
B1 N1 H1B 104.0 . .
H1A N1 H1B 105.5 . .
C11A B1 N1 109.7(4) . .
C11A B1 C11B 113.2(4) . .
N1 B1 C11B 109.4(3) . .
C11A B1 C11C 113.5(4) . .
N1 B1 C11C 108.9(3) . .
C11B B1 C11C 101.7(3) . .
C16A C11A C12A 113.2(4) . .
C16A C11A B1 126.0(4) . .
C12A C11A B1 120.7(4) . .
F12A C12A C13A 116.1(4) . .
F12A C12A C11A 119.4(4) . .
C13A C12A C11A 124.5(4) . .
F13A C13A C12A 121.3(4) . .
F13A C13A C14A 119.6(4) . .
C12A C13A C14A 119.1(4) . .
F14A C14A C15A 121.0(4) . .
F14A C14A C13A 119.8(4) . .
C15A C14A C13A 119.2(4) . .
F15A C15A C14A 119.7(4) . .
F15A C15A C16A 120.6(4) . .
C14A C15A C16A 119.7(4) . .
F16A C16A C15A 114.9(4) . .
F16A C16A C11A 120.9(4) . .
C15A C16A C11A 124.2(4) . .
C12B C11B C16B 111.9(4) . .
C12B C11B B1 129.3(4) . .
C16B C11B B1 118.7(4) . .
F12B C12B C13B 114.2(4) . .
F12B C12B C11B 120.9(4) . .
C13B C12B C11B 124.9(4) . .
F13B C13B C14B 120.1(4) . .
F13B C13B C12B 120.0(4) . .
C14B C13B C12B 119.8(4) . .
F14B C14B C13B 121.0(4) . .
F14B C14B C15B 120.6(5) . .
C13B C14B C15B 118.4(4) . .
F15B C15B C16B 121.0(4) . .
F15B C15B C14B 119.3(4) . .
C16B C15B C14B 119.7(4) . .
F16B C16B C15B 116.2(4) . .
F16B C16B C11B 118.5(4) . .
C15B C16B C11B 125.3(4) . .
C12C C11C C16C 112.3(4) . .
C12C C11C B1 120.0(4) . .
C16C C11C B1 127.3(4) . .
F12C C12C C13C 115.4(4) . .
F12C C12C C11C 119.1(4) . .
C13C C12C C11C 125.5(4) . .
F13C C13C C12C 121.4(4) . .
F13C C13C C14C 119.1(4) . .
C12C C13C C14C 119.5(4) . .
F14C C14C C15C 120.9(4) . .
F14C C14C C13C 121.4(4) . .
C15C C14C C13C 117.7(4) . .
F15C C15C C16C 120.6(4) . .
F15C C15C C14C 118.6(4) . .
C16C C15C C14C 120.8(4) . .
F16C C16C C15C 114.7(4) . .
F16C C16C C11C 121.1(4) . .
C15C C16C C11C 124.2(4) . .
N1 B2 C21A 107.6(3) . .
N1 B2 C21C 113.6(4) . .
C21A B2 C21C 116.2(4) . .
N1 B2 C21B 105.0(3) . .
C21A B2 C21B 111.1(4) . .
C21C B2 C21B 102.7(3) . .
C26A C21A C22A 113.2(4) . .
C26A C21A B2 118.9(4) . .
C22A C21A B2 127.9(4) . .
F22A C22A C23A 115.3(4) . .
F22A C22A C21A 120.9(4) . .
C23A C22A C21A 123.7(4) . .
F23A C23A C22A 120.0(5) . .
F23A C23A C24A 119.7(4) . .
C22A C23A C24A 120.2(4) . .
F24A C24A C25A 120.1(4) . .
F24A C24A C23A 120.4(4) . .
C25A C24A C23A 119.5(4) . .
F25A C25A C24A 120.7(4) . .
F25A C25A C26A 120.9(4) . .
C24A C25A C26A 118.4(4) . .
F26A C26A C21A 119.1(4) . .
F26A C26A C25A 115.9(4) . .
C21A C26A C25A 125.0(4) . .
C22B C21B C26B 113.0(4) . .
C22B C21B B2 120.7(4) . .
C26B C21B B2 126.0(4) . .
F22B C22B C23B 115.5(4) . .
F22B C22B C21B 119.5(4) . .
C23B C22B C21B 124.9(5) . .
F23B C23B C22B 120.8(5) . .
F23B C23B C24B 119.8(4) . .
C22B C23B C24B 119.3(5) . .
F24B C24B C25B 121.3(5) . .
F24B C24B C23B 120.3(5) . .
C25B C24B C23B 118.4(4) . .
F25B C25B C24B 119.6(5) . .
F25B C25B C26B 119.6(5) . .
C24B C25B C26B 120.8(5) . .
F26B C26B C25B 115.1(4) . .
F26B C26B C21B 121.4(4) . .
C25B C26B C21B 123.5(5) . .
C26C C21C C22C 112.6(4) . .
C26C C21C B2 118.7(4) . .
C22C C21C B2 128.4(4) . .
F22C C22C C23C 115.5(4) . .
F22C C22C C21C 120.3(4) . .
C23C C22C C21C 124.2(4) . .
F23C C23C C22C 120.4(4) . .
F23C C23C C24C 119.7(4) . .
C22C C23C C24C 119.9(4) . .
F24C C24C C25C 121.1(4) . .
F24C C24C C23C 120.1(4) . .
C25C C24C C23C 118.8(4) . .
F25C C25C C24C 120.4(4) . .
F25C C25C C26C 120.6(4) . .
C24C C25C C26C 119.0(4) . .
F26C C26C C25C 115.3(4) . .
F26C C26C C21C 119.2(4) . .
C25C C26C C21C 125.5(4) . .
C32 C31 C35 107.5(5) . .
C32 C31 C311 126.4(5) . .
C35 C31 C311 125.9(6) . .
C32 C31 Sn 73.7(3) . .
C35 C31 Sn 72.2(3) . .
C311 C31 Sn 122.9(4) . .
C31 C311 H31A 109.5 . .
C31 C311 H31B 109.5 . .
H31A C311 H31B 109.5 . .
C31 C311 H31C 109.5 . .
H31A C311 H31C 109.5 . .
H31B C311 H31C 109.5 . .
C31 C32 C33 108.3(5) . .
C31 C32 C321 127.6(5) . .
C33 C32 C321 123.8(5) . .
C31 C32 Sn 72.6(3) . .
C33 C32 Sn 73.3(3) . .
C321 C32 Sn 124.6(4) . .
C32 C321 H32A 109.5 . .
C32 C321 H32B 109.5 . .
H32A C321 H32B 109.5 . .
C32 C321 H32C 109.5 . .
H32A C321 H32C 109.5 . .
H32B C321 H32C 109.5 . .
C32 C33 C34 108.1(4) . .
C32 C33 C331 124.6(5) . .
C34 C33 C331 127.0(5) . .
C32 C33 Sn 72.8(3) . .
C34 C33 Sn 72.7(3) . .
C331 C33 Sn 125.3(4) . .
C33 C331 H33A 109.5 . .
C33 C331 H33B 109.5 . .
H33A C331 H33B 109.5 . .
C33 C331 H33C 109.5 . .
H33A C331 H33C 109.5 . .
H33B C331 H33C 109.5 . .
C35 C34 C33 106.7(5) . .
C35 C34 C341 127.7(5) . .
C33 C34 C341 125.2(5) . .
C35 C34 Sn 71.8(3) . .
C33 C34 Sn 73.2(3) . .
C341 C34 Sn 125.9(4) . .
C34 C341 H34A 109.5 . .
C34 C341 H34B 109.5 . .
H34A C341 H34B 109.5 . .
C34 C341 H34C 109.5 . .
H34A C341 H34C 109.5 . .
H34B C341 H34C 109.5 . .
C34 C35 C31 109.3(5) . .
C34 C35 C351 124.1(6) . .
C31 C35 C351 126.2(6) . .
C34 C35 Sn 74.2(3) . .
C31 C35 Sn 73.5(3) . .
C351 C35 Sn 124.2(4) . .
C35 C351 H35A 109.5 . .
C35 C351 H35B 109.5 . .
H35A C351 H35B 109.5 . .
C35 C351 H35C 109.5 . .
H35A C351 H35C 109.5 . .
H35B C351 H35C 109.5 . .
Cl41 C4 Cl42 115.2(4) . .
Cl41 C4 H4A 108.5 . .
Cl42 C4 H4A 108.5 . .
Cl41 C4 H4B 108.5 . .
Cl42 C4 H4B 108.5 . .
H4A C4 H4B 107.5 . .
Cl51 C5 Cl52 112.2(7) . .
Cl51 C5 H5A 109.2 . .
Cl52 C5 H5A 109.2 . .
Cl51 C5 H5B 109.2 . .
Cl52 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C5 Cl51 C5 21.0(15) 2 .
C5 Cl51 Cl52 42.4(7) 2 2
C5 Cl51 Cl52 52.4(4) . 2
Cl52 Cl52 C5 86.1(4) 2 .
Cl52 Cl52 C5 64.9(4) 2 2
C5 Cl52 C5 22.8(8) . 2
Cl52 Cl52 Cl51 108.90(15) 2 2
C5 Cl52 Cl51 26.3(6) . 2
C5 Cl52 Cl51 44.2(4) 2 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn C35 2.418(5) .
Sn C31 2.435(5) .
Sn C32 2.450(5) .
Sn C34 2.450(5) .
Sn C33 2.456(5) .
N1 B2 1.622(6) .
N1 B1 1.644(6) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
B1 C11A 1.640(7) .
B1 C11B 1.657(7) .
B1 C11C 1.663(7) .
C11A C16A 1.382(6) .
C11A C12A 1.392(6) .
C12A F12A 1.344(5) .
C12A C13A 1.374(6) .
C13A F13A 1.339(5) .
C13A C14A 1.375(6) .
C14A F14A 1.348(5) .
C14A C15A 1.368(6) .
C15A F15A 1.344(5) .
C15A C16A 1.377(6) .
C16A F16A 1.351(5) .
C11B C12B 1.387(7) .
C11B C16B 1.392(6) .
C12B F12B 1.366(5) .
C12B C13B 1.378(7) .
C13B F13B 1.348(6) .
C13B C14B 1.360(7) .
C14B F14B 1.344(5) .
C14B C15B 1.379(7) .
C15B F15B 1.346(6) .
C15B C16B 1.362(7) .
C16B F16B 1.352(5) .
C11C C12C 1.390(6) .
C11C C16C 1.390(6) .
C12C F12C 1.362(5) .
C12C C13C 1.363(6) .
C13C F13C 1.352(5) .
C13C C14C 1.378(7) .
C14C F14C 1.335(5) .
C14C C15C 1.375(6) .
C15C F15C 1.351(5) .
C15C C16C 1.364(6) .
C16C F16C 1.349(5) .
B2 C21A 1.634(6) .
B2 C21C 1.642(7) .
B2 C21B 1.686(6) .
C21A C26A 1.385(6) .
C21A C22A 1.389(6) .
C22A F22A 1.351(5) .
C22A C23A 1.367(7) .
C23A F23A 1.354(5) .
C23A C24A 1.372(7) .
C24A F24A 1.351(5) .
C24A C25A 1.363(7) .
C25A F25A 1.334(5) .
C25A C26A 1.388(7) .
C26A F26A 1.355(5) .
C21B C22B 1.388(6) .
C21B C26B 1.388(7) .
C22B F22B 1.349(5) .
C22B C23B 1.374(6) .
C23B F23B 1.342(6) .
C23B C24B 1.374(8) .
C24B F24B 1.343(5) .
C24B C25B 1.361(8) .
C25B F25B 1.353(6) .
C25B C26B 1.379(7) .
C26B F26B 1.342(6) .
C21C C26C 1.380(6) .
C21C C22C 1.386(6) .
C22C F22C 1.356(5) .
C22C C23C 1.372(6) .
C23C F23C 1.342(5) .
C23C C24C 1.376(7) .
C24C F24C 1.346(5) .
C24C C25C 1.364(7) .
C25C F25C 1.344(5) .
C25C C26C 1.374(7) .
C26C F26C 1.366(5) .
C31 C32 1.416(7) .
C31 C35 1.428(8) .
C31 C311 1.492(8) .
C311 H31A 0.9600 .
C311 H31B 0.9600 .
C311 H31C 0.9600 .
C32 C33 1.433(7) .
C32 C321 1.496(8) .
C321 H32A 0.9600 .
C321 H32B 0.9600 .
C321 H32C 0.9600 .
C33 C34 1.440(8) .
C33 C331 1.494(8) .
C331 H33A 0.9600 .
C331 H33B 0.9600 .
C331 H33C 0.9600 .
C34 C35 1.422(8) .
C34 C341 1.489(8) .
C341 H34A 0.9600 .
C341 H34B 0.9600 .
C341 H34C 0.9600 .
C35 C351 1.508(8) .
C351 H35A 0.9600 .
C351 H35B 0.9600 .
C351 H35C 0.9600 .
C4 Cl41 1.721(6) .
C4 Cl42 1.736(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 Cl51 1.703(14) .
C5 Cl52 1.757(13) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
Cl51 C5 1.154(17) 2
Cl51 Cl52 2.427(5) 2
Cl52 Cl52 0.940(8) 2
Cl52 C5 1.935(12) 2
Cl52 Cl51 2.427(5) 2
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_4
B2 N1 B1 C11A 6.2(6) .
B2 N1 B1 C11B 131.0(4) .
B2 N1 B1 C11C -118.6(5) .
N1 B1 C11A C16A 105.5(5) .
C11B B1 C11A C16A -17.0(6) .
C11C B1 C11A C16A -132.4(4) .
N B1 C11A C12A -73.6(5) .
C11B B1 C11A C12A 163.8(4) .
C11C B1 C11A C12A 48.5(5) .
C16A C11A C12A F12A -177.3(4) .
B1 C11A C12A F12A 1.9(6) .
C16A C11A C12A C13A 2.9(6) .
B1 C11A C12A C13A -177.9(4) .
F12A C12A C13A F13A 0.7(6) .
C11A C12A C13A F13A -179.5(4) .
F12A C12A C13A C14A 178.7(4) .
C11A C12A C13A C14A -1.5(7) .
F13A C13A C14A F14A -2.5(6) .
C12A C13A C14A F14A 179.5(4) .
F13A C13A C14A C15A 177.9(4) .
C12A C13A C14A C15A -0.1(7) .
F14A C14A C15A F15A 1.6(7) .
C13A C14A C15A F15A -178.8(4) .
F14A C14A C15A C16A -179.5(4) .
C13A C14A C15A C16A 0.1(7) .
F15A C15A C16A F16A 1.0(6) .
C14A C15A C16A F16A -177.9(4) .
F15A C15A C16A C11A -179.5(4) .
C14A C15A C16A C11A 1.6(7) .
C12A C11A C16A F16A 176.6(4) .
B1 C11A C16A F16A -2.7(6) .
C12A C11A C16A C15A -2.9(6) .
B1 C11A C16A C15A 177.9(4) .
C11A B1 C11B C12B 130.4(5) .
N1 B1 C11B C12B 7.6(6) .
C11C B1 C11B C12B -107.4(5) .
C11A B1 C11B C16B -53.9(5) .
N1 B1 C11B C16B -176.7(4) .
C11C B1 C11B C16B 68.3(5) .
C16B C11B C12B F12B -178.2(4) .
B1 C11B C12B F12B -2.3(7) .
C16B C11B C12B C13B 1.8(7) .
B1 C11B C12B C13B 177.8(4) .
F12B C12B C13B F13B -2.6(6) .
C11B C12B C13B F13B 177.4(4) .
F12B C12B C13B C14B 179.4(4) .
C11B C12B C13B C14B -0.7(8) .
F13B C13B C14B F14B 0.5(7) .
C12B C13B C14B F14B 178.5(4) .
F13B C13B C14B C15B -178.8(4) .
C12B C13B C14B C15B -0.7(7) .
F14B C14B C15B F15B 0.3(7) .
C13B C14B C15B F15B 179.6(4) .
F14B C14B C15B C16B -178.5(4) .
C13B C14B C15B C16B 0.8(7) .
F15B C15B C16B F16B 0.1(7) .
C14B C15B C16B F16B 178.9(4) .
F15B C15B C16B C11B -178.2(4) .
C14B C15B C16B C11B 0.6(8) .
C12B C11B C16B F16B 179.9(4) .
B1 C11B C16B F16B 3.5(6) .
C12B C11B C16B C15B -1.8(7) .
B1 C11B C16B C15B -178.2(4) .
C11A B1 C11C C12C -170.9(4) .
N1 B1 C11C C12C -48.3(5) .
C11B B1 C11C C12C 67.1(5) .
C11A B1 C11C C16C 17.7(6) .
N1 B1 C11C C16C 140.3(4) .
C11B B1 C11C C16C -104.3(5) .
C16C C11C C12C F12C 176.8(4) .
B1 C11C C12C F12C 4.2(6) .
C16C C11C C12C C13C -3.1(7) .
B1 C11C C12C C13C -175.7(4) .
F12C C12C C13C F13C 1.0(7) .
C11C C12C C13C F13C -179.1(4) .
F12C C12C C13C C14C -178.0(4) .
C11C C12C C13C C14C 1.9(8) .
F13C C13C C14C F14C 0.6(7) .
C12C C13C C14C F14C 179.5(4) .
F13C C13C C14C C15C -178.4(4) .
C12C C13C C14C C15C 0.5(7) .
F14C C14C C15C F15C -1.4(7) .
C13C C14C C15C F15C 177.6(4) .
F14C C14C C15C C16C 179.5(4) .
C13C C14C C15C C16C -1.5(7) .
F15C C15C C16C F16C 0.2(6) .
C14C C15C C16C F16C 179.3(4) .
F15C C15C C16C C11C -179.0(4) .
C14C C15C C16C C11C 0.1(7) .
C12C C11C C16C F16C -177.1(4) .
B1 C11C C16C F16C -5.2(7) .
C12C C11C C16C C15C 2.0(6) .
B1 C11C C16C C15C 174.0(4) .
B1 N1 B2 C21A -42.1(6) .
B1 N1 B2 C21C 88.0(5) .
B1 N1 B2 C21B -160.6(4) .
N1 B2 C21A C26A -59.6(5) .
C21C B2 C21A C26A 171.8(4) .
C21B B2 C21A C26A 54.9(5) .
N1 B2 C21A C22A 121.6(4) .
C21C B2 C21A C22A -7.1(6) .
C21B B2 C21A C22A -124.0(5) .
C26A C21A C22A F22A 176.8(4) .
B2 C21A C22A F22A -4.3(7) .
C26A C21A C22A C23A -1.8(6) .
B2 C21A C22A C23A 177.2(4) .
F22A C22A C23A F23A 1.3(6) .
C21A C22A C23A F23A 179.9(4) .
F22A C22A C23A C24A -177.4(4) .
C21A C22A C23A C24A 1.2(7) .
F23A C23A C24A F24A -0.2(7) .
C22A C23A C24A F24A 178.6(4) .
F23A C23A C24A C25A -178.3(4) .
C22A C23A C24A C25A 0.4(7) .
F24A C24A C25A F25A 2.0(7) .
C23A C24A C25A F25A -179.8(4) .
F24A C24A C25A C26A -179.4(4) .
C23A C24A C25A C26A -1.2(7) .
C22A C21A C26A F26A -179.5(4) .
B2 C21A C26A F26A 1.5(6) .
C22A C21A C26A C25A 0.9(6) .
B2 C21A C26A C25A -178.1(4) .
F25A C25A C26A F26A -0.5(6) .
C24A C25A C26A F26A -179.1(4) .
F25A C25A C26A C21A 179.1(4) .
C24A C25A C26A C21A 0.5(7) .
N1 B2 C21B C22B -49.3(5) .
C21A B2 C21B C22B -165.4(4) .
C21C B2 C21B C22B 69.7(5) .
N1 B2 C21B C26B 136.0(5) .
C21A B2 C21B C26B 19.9(6) .
C21C B2 C21B C26B -105.0(5) .
C26B C21B C22B F22B 177.5(4) .
B2 C21B C22B F22B 2.1(6) .
C26B C21B C22B C23B 0.3(7) .
B2 C21B C22B C23B -175.1(4) .
F22B C22B C23B F23B 2.8(7) .
C21B C22B C23B F23B -179.9(4) .
F22B C22B C23B C24B -176.5(4) .
C21B C22B C23B C24B 0.8(8) .
F23B C23B C24B F24B 0.5(8) .
C22B C23B C24B F24B 179.8(5) .
F23B C23B C24B C25B 179.7(5) .
C22B C23B C24B C25B -1.0(8) .
F24B C24B C25B F25B -1.5(8) .
C23B C24B C25B F25B 179.3(5) .
F24B C24B C25B C26B 179.3(5) .
C23B C24B C25B C26B 0.1(8) .
F25B C25B C26B F26B 0.2(7) .
C24B C25B C26B F26B 179.4(5) .
F25B C25B C26B C21B -178.1(5) .
C24B C25B C26B C21B 1.1(8) .
C22B C21B C26B F26B -179.5(4) .
B2 C21B C26B F26B -4.3(7) .
C22B C21B C26B C25B -1.3(7) .
B2 C21B C26B C25B 173.8(5) .
N1 B2 C21C C26C -179.3(4) .
C21A B2 C21C C26C -53.6(5) .
C21B B2 C21C C26C 67.9(5) .
N1 B2 C21C C22C 7.0(6) .
C21A B2 C21C C22C 132.6(4) .
C21B B2 C21C C22C -105.9(5) .
C26C C21C C22C F22C -175.7(4) .
B2 C21C C22C F22C -1.6(7) .
C26C C21C C22C C23C 2.5(6) .
B2 C21C C22C C23C 176.6(4) .
F22C C22C C23C F23C -1.3(6) .
C21C C22C C23C F23C -179.5(4) .
F22C C22C C23C C24C 178.7(4) .
C21C C22C C23C C24C 0.4(7) .
F23C C23C C24C F24C -2.5(6) .
C22C C23C C24C F24C 177.5(4) .
F23C C23C C24C C25C 177.4(4) .
C22C C23C C24C C25C -2.5(6) .
F24C C24C C25C F25C 0.1(6) .
C23C C24C C25C F25C -179.8(4) .
F24C C24C C25C C26C -178.6(4) .
C23C C24C C25C C26C 1.5(6) .
F25C C25C C26C F26C 2.9(6) .
C24C C25C C26C F26C -178.4(4) .
F25C C25C C26C C21C -176.9(4) .
C24C C25C C26C C21C 1.8(7) .
C22C C21C C26C F26C 176.5(4) .
B2 C21C C26C F26C 1.8(6) .
C22C C21C C26C C25C -3.7(6) .
B2 C21C C26C C25C -178.4(4) .
C35 Sn C31 C32 -115.1(4) .
C34 Sn C31 C32 -78.3(3) .
C33 Sn C31 C32 -37.1(3) .
C32 Sn C31 C35 115.1(4) .
C34 Sn C31 C35 36.8(3) .
C33 Sn C31 C35 77.9(3) .
C35 Sn C31 C311 121.7(7) .
C32 Sn C31 C311 -123.2(6) .
C34 Sn C31 C311 158.5(6) .
C33 Sn C31 C311 -160.3(6) .
C35 C31 C32 C33 0.3(6) .
C311 C31 C32 C33 -175.7(6) .
Sn C31 C32 C33 65.1(4) .
C35 C31 C32 C321 174.6(6) .
C311 C31 C32 C321 -1.4(10) .
Sn C31 C32 C321 -120.6(6) .
C35 C31 C32 Sn -64.8(4) .
C311 C31 C32 Sn 119.2(6) .
C35 Sn C32 C31 37.8(3) .
C34 Sn C32 C31 78.8(3) .
C33 Sn C32 C31 116.0(4) .
C35 Sn C32 C33 -78.2(3) .
C31 Sn C32 C33 -116.0(4) .
C34 Sn C32 C33 -37.1(3) .
C35 Sn C32 C321 161.9(5) .
C31 Sn C32 C321 124.1(6) .
C34 Sn C32 C321 -157.1(5) .
C33 Sn C32 C321 -119.9(6) .
C31 C32 C33 C34 -0.1(6) .
C321 C32 C33 C34 -174.6(5) .
Sn C32 C33 C34 64.6(4) .
C31 C32 C33 C331 173.9(5) .
C321 C32 C33 C331 -0.6(9) .
Sn C32 C33 C331 -121.4(5) .
C31 C32 C33 Sn -64.6(4) .
C321 C32 C33 Sn 120.8(5) .
C35 Sn C33 C32 78.2(3) .
C31 Sn C33 C32 36.8(3) .
C34 Sn C33 C32 116.0(4) .
C35 Sn C33 C34 -37.7(3) .
C31 Sn C33 C34 -79.1(3) .
C32 Sn C33 C34 -116.0(4) .
C35 Sn C33 C331 -161.2(6) .
C31 Sn C33 C331 157.4(6) .
C32 Sn C33 C331 120.6(6) .
C34 Sn C33 C331 -123.5(6) .
C32 C33 C34 C35 -0.2(6) .
C331 C33 C34 C35 -174.0(5) .
Sn C33 C34 C35 64.4(4) .
C32 C33 C34 C341 172.9(5) .
C331 C33 C34 C341 -0.9(9) .
Sn C33 C34 C341 -122.5(5) .
C32 C33 C34 Sn -64.6(4) .
C331 C33 C34 Sn 121.6(6) .
C31 Sn C34 C35 -37.0(3) .
C32 Sn C34 C35 -77.6(3) .
C33 Sn C34 C35 -114.5(4) .
C35 Sn C34 C33 114.5(4) .
C31 Sn C34 C33 77.5(3) .
C32 Sn C34 C33 37.0(3) .
C35 Sn C34 C341 -123.9(7) .
C31 Sn C34 C341 -160.9(6) .
C32 Sn C34 C341 158.6(6) .
C33 Sn C34 C341 121.6(6) .
C33 C34 C35 C31 0.4(6) .
C341 C34 C35 C31 -172.5(5) .
Sn C34 C35 C31 65.7(4) .
C33 C34 C35 C351 173.6(6) .
C341 C34 C35 C351 0.8(10) .
Sn C34 C35 C351 -121.0(6) .
C33 C34 C35 Sn -65.4(4) .
C341 C34 C35 Sn 121.8(6) .
C32 C31 C35 C34 -0.4(6) .
C311 C31 C35 C34 175.6(6) .
Sn C31 C35 C34 -66.2(4) .
C32 C31 C35 C351 -173.5(6) .
C311 C31 C35 C351 2.5(10) .
Sn C31 C35 C351 120.7(6) .
C32 C31 C35 Sn 65.8(4) .
C311 C31 C35 Sn -118.2(6) .
C31 Sn C35 C34 116.2(5) .
C32 Sn C35 C34 79.1(3) .
C33 Sn C35 C34 37.9(3) .
C32 Sn C35 C31 -37.2(3) .
C34 Sn C35 C31 -116.2(5) .
C33 Sn C35 C31 -78.4(3) .
C31 Sn C35 C351 -123.0(7) .
C32 Sn C35 C351 -160.2(6) .
C34 Sn C35 C351 120.8(7) .
C33 Sn C35 C351 158.7(6) .
Cl52 C5 Cl51 C5 57(2) 2
Cl52 C5 Cl51 Cl52 3.3(6) 2
Cl51 C5 Cl52 Cl52 -6.7(13) 2
Cl51 C5 Cl52 C5 -27(3) 2
Cl51 C5 Cl52 Cl51 -157(2) 2
