#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:02:34 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303813 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719381.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_7719381
loop_
_publ_author_name
'Chlebík, Richard'
'Kertész, Erik'
'Erben, Milan'
'Růžička, Aleš'
'Jambor, Roman'
'Benkő, Zoltán'
'Dostál, Libor'
_publ_section_title
;
 Remarkable coordination variability of the P,C,P-pincer ligand in
 organotin(IV) compounds - a promising outlook for other p-block elements.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15093
_journal_page_last               15106
_journal_paper_doi               10.1039/d5dt01873k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C32 H12 B F24, C22 H39 Cl2 O2 P2 Sn'
_chemical_formula_sum            'C54 H51 B Cl2 F24 O2 P2 Sn'
_chemical_formula_weight         1450.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX4 v2021.10-0'
_audit_update_record
;
2025-07-02 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.8290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6707(4)
_cell_length_b                   19.5062(4)
_cell_length_c                   17.8913(3)
_cell_measurement_reflns_used    183927
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     6236.9(2)
_computing_cell_refinement       'APEX4 v2022.10-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            180906
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.379
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.104
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         15386
_refine_ls_number_restraints     952
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0414P)²+7.1144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13597
_reflns_number_total             15386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01873k2.cif
_cod_data_source_block           3BArF
_cod_depositor_comments
'Adding full bibliography for 7719373--7719382.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719381
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.935
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.931
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.71632(2) 0.48564(2) 0.67503(2) 0.02384(4) Uani 1 1 d . . . . .
Cl1 Cl 0.62801(3) 0.45869(3) 0.73915(4) 0.03972(13) Uani 1 1 d . . . . .
Cl2 Cl 0.65967(3) 0.57138(3) 0.58792(3) 0.04075(13) Uani 1 1 d . . . . .
P1 P 0.69290(3) 0.37674(3) 0.58073(3) 0.02687(10) Uani 1 1 d . . . . .
P2 P 0.80416(3) 0.55948(3) 0.79103(3) 0.02551(10) Uani 1 1 d . . . . .
F9 F 0.93946(13) 1.18423(11) 0.93258(11) 0.0757(6) Uani 1 1 d . . . . .
F13 F 0.5037(3) 1.0803(3) 0.7572(3) 0.0523(11) Uani 0.792(11) 1 d . . P A 1
F14 F 0.5107(4) 1.1790(2) 0.7185(4) 0.0876(15) Uani 0.792(11) 1 d . U P A 1
F15 F 0.42725(13) 1.1130(3) 0.65016(15) 0.0770(17) Uani 0.792(11) 1 d . . P A 1
F16 F 0.58159(13) 1.03118(13) 0.40709(10) 0.0544(7) Uani 0.778(5) 1 d . . P B 1
F17 F 0.4875(2) 1.0893(3) 0.4076(3) 0.0800(15) Uani 0.778(5) 1 d . . P B 1
F18 F 0.5917(2) 1.13776(18) 0.42166(17) 0.0790(10) Uani 0.778(5) 1 d . U P B 1
F19 F 0.91978(16) 0.9307(3) 0.9755(2) 0.0740(16) Uani 0.599(6) 1 d . . P C 1
F20 F 0.8752(3) 0.83301(18) 0.9899(3) 0.0779(13) Uani 0.599(6) 1 d . U P C 1
F21 F 0.8457(2) 0.9195(3) 1.04240(18) 0.0825(16) Uani 0.599(6) 1 d . . P C 1
F22 F 0.58491(17) 0.8461(2) 0.91118(19) 0.0633(10) Uani 0.636(5) 1 d . . P D 1
F23 F 0.53489(16) 0.8948(2) 0.7969(3) 0.0733(11) Uani 0.636(5) 1 d . U P D 1
F24 F 0.5814(2) 0.7995(2) 0.8038(3) 0.0995(17) Uani 0.636(5) 1 d . . P D 1
F10 F 0.8975(11) 1.2248(10) 0.5936(13) 0.047(4) Uani 0.091(4) 1 d . U P E 1
F11 F 0.9967(10) 1.1698(16) 0.6568(13) 0.067(5) Uani 0.091(4) 1 d . . P E 1
F12 F 0.9214(15) 1.1303(12) 0.5715(13) 0.054(4) Uani 0.091(4) 1 d . . P E 1
F1 F 0.6962(5) 0.7216(3) 0.5470(5) 0.0463(14) Uani 0.825(9) 1 d . . P F 1
F2 F 0.61265(12) 0.80143(13) 0.5259(2) 0.0578(10) Uani 0.825(9) 1 d . . P F 1
F3 F 0.6819(2) 0.78439(15) 0.45096(11) 0.0592(10) Uani 0.825(9) 1 d . . P F 1
F7 F 0.8331(16) 1.1791(11) 0.9238(9) 0.066(3) Uani 0.43(6) 1 d . . P G 1
F13A F 0.4855(13) 1.0744(11) 0.7356(11) 0.051(4) Uani 0.208(11) 1 d . . P A 2
F14A F 0.5358(7) 1.1809(8) 0.7381(6) 0.038(2) Uani 0.208(11) 1 d . . P A 2
F15A F 0.4449(7) 1.1550(7) 0.6522(6) 0.054(3) Uani 0.208(11) 1 d . U P A 2
F16A F 0.4944(8) 1.0685(7) 0.4074(9) 0.068(4) Uani 0.222(5) 1 d . . P B 2
F17A F 0.5493(6) 1.1569(4) 0.4256(4) 0.048(2) Uani 0.222(5) 1 d . . P B 2
F18A F 0.6279(5) 1.1039(8) 0.4221(4) 0.083(4) Uani 0.222(5) 1 d . . P B 2
F19A F 0.8945(4) 0.9518(4) 1.0008(4) 0.085(2) Uani 0.401(6) 1 d . U P C 2
F20A F 0.9131(3) 0.8608(4) 0.9520(3) 0.082(2) Uani 0.401(6) 1 d . . P C 2
F21A F 0.8501(3) 0.8587(5) 1.0278(4) 0.086(3) Uani 0.401(6) 1 d . . P C 2
F22A F 0.5854(4) 0.8165(3) 0.8851(4) 0.0616(16) Uani 0.364(5) 1 d . U P D 2
F23A F 0.5457(3) 0.9187(3) 0.8583(5) 0.076(2) Uani 0.364(5) 1 d . . P D 2
F24A F 0.5436(4) 0.8498(4) 0.7738(4) 0.0716(17) Uani 0.364(5) 1 d . U P D 2
F10A F 0.96785(17) 1.22214(13) 0.64214(16) 0.0828(10) Uani 0.909(4) 1 d . . P E
2
F11A F 0.96282(19) 1.11997(12) 0.6010(2) 0.0787(9) Uani 0.909(4) 1 d . . P E 2
F12A F 0.87286(14) 1.18586(19) 0.55455(15) 0.0875(10) Uani 0.909(4) 1 d . . P E
2
F1A F 0.690(2) 0.7257(16) 0.560(2) 0.041(4) Uani 0.175(9) 1 d . . P F 2
F2A F 0.6220(8) 0.7830(8) 0.5714(12) 0.066(4) Uani 0.175(9) 1 d . . P F 2
F3A F 0.6422(8) 0.8071(6) 0.4662(7) 0.057(4) Uani 0.175(9) 1 d . . P F 2
F7A F 0.8147(10) 1.1944(12) 0.9066(15) 0.068(4) Uani 0.57(6) 1 d . . P G 2
O1 O 0.77847(9) 0.36893(9) 0.57697(10) 0.0390(4) Uani 1 1 d . . . . .
O2 O 0.88166(8) 0.54704(8) 0.76838(8) 0.0296(3) Uani 1 1 d . . . . .
C1 C 0.82602(11) 0.45988(11) 0.67145(12) 0.0269(4) Uani 1 1 d . . . . .
C2 C 0.83682(11) 0.41121(12) 0.61930(13) 0.0315(4) Uani 1 1 d . . . . .
C3 C 0.90592(13) 0.40090(14) 0.60734(15) 0.0419(5) Uani 1 1 d . . . . .
H3 H 0.912715 0.366816 0.572082 0.050 Uiso 1 1 calc R U . . .
C4 C 0.96495(13) 0.44172(15) 0.64828(15) 0.0440(6) Uani 1 1 d . . . . .
H4 H 1.012530 0.435833 0.639855 0.053 Uiso 1 1 calc R U . . .
C5 C 0.95680(12) 0.49089(13) 0.70115(13) 0.0353(5) Uani 1 1 d . . . . .
H5 H 0.997869 0.518476 0.728775 0.042 Uiso 1 1 calc R U . . .
C6 C 0.88703(11) 0.49855(11) 0.71245(12) 0.0276(4) Uani 1 1 d . . . . .
C7 C 0.63762(15) 0.38831(13) 0.47743(14) 0.0407(5) Uani 1 1 d . . . . .
C8 C 0.6309(2) 0.32286(16) 0.42868(17) 0.0592(8) Uani 1 1 d . . . . .
H8A H 0.606360 0.333460 0.373676 0.089 Uiso 1 1 calc R U . . .
H8B H 0.601221 0.288896 0.447049 0.089 Uiso 1 1 calc R U . . .
H8C H 0.680978 0.304313 0.434111 0.089 Uiso 1 1 calc R U . . .
C9 C 0.56015(16) 0.41487(16) 0.47623(18) 0.0548(7) Uani 1 1 d . . . . .
H9A H 0.530385 0.423182 0.422132 0.082 Uiso 1 1 calc R U . . .
H9B H 0.565510 0.457747 0.505887 0.082 Uiso 1 1 calc R U . . .
H9C H 0.534963 0.380682 0.499889 0.082 Uiso 1 1 calc R U . . .
C10 C 0.6794(2) 0.44231(16) 0.44453(17) 0.0596(8) Uani 1 1 d . . . . .
H10A H 0.649881 0.454342 0.391350 0.089 Uiso 1 1 calc R U . . .
H10B H 0.727966 0.423951 0.443569 0.089 Uiso 1 1 calc R U . . .
H10C H 0.687121 0.483319 0.477562 0.089 Uiso 1 1 calc R U . . .
C11 C 0.67801(13) 0.29512(11) 0.62678(15) 0.0369(5) Uani 1 1 d . . . . .
C12 C 0.70384(17) 0.23275(13) 0.58955(19) 0.0528(7) Uani 1 1 d . . . . .
H12A H 0.705089 0.192352 0.622462 0.079 Uiso 1 1 calc R U . . .
H12B H 0.754009 0.241302 0.584660 0.079 Uiso 1 1 calc R U . . .
H12C H 0.668950 0.224664 0.537674 0.079 Uiso 1 1 calc R U . . .
C13 C 0.59552(16) 0.28899(14) 0.6228(2) 0.0535(7) Uani 1 1 d . . . . .
H13A H 0.588691 0.250155 0.654774 0.080 Uiso 1 1 calc R U . . .
H13B H 0.565747 0.281612 0.568473 0.080 Uiso 1 1 calc R U . . .
H13C H 0.579120 0.331268 0.642453 0.080 Uiso 1 1 calc R U . . .
C14 C 0.72619(18) 0.30018(14) 0.71253(16) 0.0523(7) Uani 1 1 d . . . . .
H14A H 0.723729 0.256744 0.739205 0.078 Uiso 1 1 calc R U . . .
H14B H 0.707278 0.337293 0.738535 0.078 Uiso 1 1 calc R U . . .
H14C H 0.778214 0.309720 0.714398 0.078 Uiso 1 1 calc R U . . .
C15 C 0.79437(12) 0.65398(11) 0.78978(13) 0.0337(4) Uani 1 1 d . . . . .
C16 C 0.71138(14) 0.66970(14) 0.77990(18) 0.0475(6) Uani 1 1 d . . . . .
H16A H 0.703450 0.719403 0.776526 0.071 Uiso 1 1 calc R U . . .
H16B H 0.697382 0.651712 0.824869 0.071 Uiso 1 1 calc R U . . .
H16C H 0.680442 0.647991 0.732012 0.071 Uiso 1 1 calc R U . . .
C17 C 0.84320(15) 0.69020(14) 0.86314(15) 0.0445(6) Uani 1 1 d . . . . .
H17A H 0.838489 0.739967 0.855826 0.067 Uiso 1 1 calc R U . . .
H17B H 0.895581 0.676768 0.872053 0.067 Uiso 1 1 calc R U . . .
H17C H 0.826668 0.676988 0.908351 0.067 Uiso 1 1 calc R U . . .
C18 C 0.81590(16) 0.67948(13) 0.71807(15) 0.0446(6) Uani 1 1 d . . . . .
H18A H 0.805378 0.728666 0.711048 0.067 Uiso 1 1 calc R U . . .
H18B H 0.786705 0.654663 0.671593 0.067 Uiso 1 1 calc R U . . .
H18C H 0.869353 0.671416 0.725752 0.067 Uiso 1 1 calc R U . . .
C19 C 0.82351(12) 0.51757(12) 0.88785(13) 0.0331(4) Uani 1 1 d . . . . .
C20 C 0.82233(15) 0.44003(13) 0.87285(14) 0.0406(5) Uani 1 1 d . . . . .
H20A H 0.836537 0.415589 0.922846 0.061 Uiso 1 1 calc R U . . .
H20B H 0.857844 0.428926 0.843631 0.061 Uiso 1 1 calc R U . . .
H20C H 0.771874 0.426071 0.842496 0.061 Uiso 1 1 calc R U . . .
C21 C 0.76199(15) 0.53660(16) 0.92501(14) 0.0445(6) Uani 1 1 d . . . . .
H21A H 0.769735 0.511406 0.974103 0.067 Uiso 1 1 calc R U . . .
H21B H 0.713063 0.524597 0.889234 0.067 Uiso 1 1 calc R U . . .
H21C H 0.763775 0.585977 0.935486 0.067 Uiso 1 1 calc R U . . .
C22 C 0.90105(14) 0.53671(15) 0.94159(14) 0.0426(5) Uani 1 1 d . . . . .
H22A H 0.910814 0.510992 0.990572 0.064 Uiso 1 1 calc R U . . .
H22B H 0.902620 0.585973 0.952728 0.064 Uiso 1 1 calc R U . . .
H22C H 0.939239 0.525406 0.915807 0.064 Uiso 1 1 calc R U . . .
C23 C 0.77275(10) 0.93946(9) 0.65102(11) 0.0234(3) Uani 1 1 d . . . . .
C24 C 0.71914(11) 0.89291(10) 0.60786(11) 0.0255(4) Uani 1 1 d . . . . .
H24 H 0.667673 0.901450 0.601795 0.031 Uiso 1 1 calc R U . . .
C25 C 0.73922(12) 0.83480(10) 0.57381(12) 0.0285(4) Uani 1 1 d . . . . .
C26 C 0.81367(13) 0.82068(11) 0.58064(12) 0.0317(4) Uani 1 1 d . . . . .
H26 H 0.827377 0.780964 0.557258 0.038 Uiso 1 1 calc R U . . .
C27 C 0.86721(12) 0.86590(11) 0.62230(12) 0.0298(4) Uani 1 1 d . . . . .
C28 C 0.84719(11) 0.92395(10) 0.65714(12) 0.0263(4) Uani 1 1 d . . . . .
H28 H 0.885427 0.953861 0.685935 0.032 Uiso 1 1 calc R U . . .
C29 C 0.68123(14) 0.78658(11) 0.52793(14) 0.0377(5) Uani 1 1 d . . . . .
C30 C 0.94805(14) 0.85103(14) 0.63277(15) 0.0421(5) Uani 1 1 d . . . . .
C31 C 0.80683(10) 1.06422(9) 0.72176(11) 0.0230(3) Uani 1 1 d . . . . .
C32 C 0.81841(11) 1.10254(10) 0.79063(12) 0.0266(4) Uani 1 1 d . . . . .
H32 H 0.794779 1.088382 0.828477 0.032 Uiso 1 1 calc R U . . .
C33 C 0.86357(12) 1.16076(11) 0.80509(13) 0.0306(4) Uani 1 1 d . . . . .
C34 C 0.89915(12) 1.18311(11) 0.75136(14) 0.0331(4) Uani 1 1 d . . . . .
H34 H 0.930398 1.222506 0.761413 0.040 Uiso 1 1 calc R U . . .
C35 C 0.88786(11) 1.14644(10) 0.68279(13) 0.0291(4) Uani 1 1 d . . . . .
C36 C 0.84255(11) 1.08850(10) 0.66818(12) 0.0259(4) Uani 1 1 d . . . . .
H36 H 0.835633 1.064637 0.620316 0.031 Uiso 1 1 calc R U . . .
C37 C 0.87535(15) 1.19966(13) 0.88018(15) 0.0432(5) Uani 1 1 d . . . . .
C38 C 0.92318(14) 1.16951(12) 0.62196(17) 0.0411(5) Uani 1 1 d . . . . .
C39 C 0.66807(10) 1.03620(9) 0.65107(11) 0.0216(3) Uani 1 1 d . . . . .
C40 C 0.61879(10) 1.06380(10) 0.68904(11) 0.0236(3) Uani 1 1 d . . . . .
H40 H 0.631972 1.061950 0.744423 0.028 Uiso 1 1 calc R U . . .
C41 C 0.55128(11) 1.09379(10) 0.64846(12) 0.0266(4) Uani 1 1 d . . . . .
C42 C 0.53131(11) 1.10051(11) 0.56815(12) 0.0300(4) Uani 1 1 d . . . . .
H42 H 0.485355 1.121441 0.540428 0.036 Uiso 1 1 calc R U . . .
C43 C 0.58020(11) 1.07587(11) 0.52928(11) 0.0281(4) Uani 1 1 d . . . . .
C44 C 0.64683(11) 1.04380(10) 0.56980(11) 0.0249(4) Uani 1 1 d . . . . .
H44 H 0.678800 1.026574 0.541419 0.030 Uiso 1 1 calc R U . . .
C45 C 0.49921(13) 1.11811(13) 0.69271(15) 0.0385(5) Uani 1 1 d . . . . .
C46 C 0.56134(15) 1.08470(14) 0.44253(13) 0.0409(5) Uani 1 1 d . . . . .
C47 C 0.73871(10) 0.96005(9) 0.77752(11) 0.0226(3) Uani 1 1 d . . . . .
C48 C 0.79970(11) 0.94816(10) 0.84341(12) 0.0252(4) Uani 1 1 d . . . . .
H48 H 0.846950 0.967332 0.845231 0.030 Uiso 1 1 calc R U . . .
C49 C 0.79326(11) 0.90912(10) 0.90631(12) 0.0282(4) Uani 1 1 d . . . . .
C50 C 0.72528(12) 0.88051(11) 0.90639(13) 0.0309(4) Uani 1 1 d . . . . .
H50 H 0.720553 0.854659 0.949716 0.037 Uiso 1 1 calc R U . . .
C51 C 0.66452(11) 0.89080(10) 0.84135(13) 0.0295(4) Uani 1 1 d . . . . .
C52 C 0.67129(11) 0.92886(10) 0.77824(12) 0.0265(4) Uani 1 1 d . . . . .
H52 H 0.628772 0.933960 0.734008 0.032 Uiso 1 1 calc R U . . .
C53 C 0.85974(13) 0.89771(13) 0.97553(14) 0.0393(5) Uani 1 1 d . . . . .
C54 C 0.58964(14) 0.86228(15) 0.83955(17) 0.0472(6) Uani 1 1 d . . . . .
F4 F 0.98097(10) 0.82229(11) 0.70163(12) 0.0744(6) Uani 1 1 d . . . . .
F5 F 0.98800(8) 0.90756(9) 0.63063(11) 0.0562(4) Uani 1 1 d . . . . .
F6 F 0.95875(10) 0.81012(12) 0.57742(13) 0.0794(7) Uani 1 1 d . . . . .
F8 F 0.87792(11) 1.26720(8) 0.87014(10) 0.0595(4) Uani 1 1 d . . . . .
B1 B 0.74705(11) 1.00068(11) 0.70031(12) 0.0214(4) Uani 1 1 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'
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
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
C1 Sn1 Cl2 113.91(6) . . ?
C1 Sn1 Cl1 141.97(6) . . ?
Cl2 Sn1 Cl1 104.11(2) . . ?
C1 Sn1 P2 76.72(6) . . ?
Cl2 Sn1 P2 101.043(19) . . ?
Cl1 Sn1 P2 95.875(18) . . ?
C1 Sn1 P1 77.06(6) . . ?
Cl2 Sn1 P1 100.924(19) . . ?
Cl1 Sn1 P1 97.016(19) . . ?
P2 Sn1 P1 150.909(17) . . ?
O1 P1 C11 102.35(10) . . ?
O1 P1 C7 103.93(11) . . ?
C11 P1 C7 115.93(11) . . ?
O1 P1 Sn1 96.75(6) . . ?
C11 P1 Sn1 114.94(8) . . ?
C7 P1 Sn1 118.43(8) . . ?
O2 P2 C15 103.70(9) . . ?
O2 P2 C19 102.70(9) . . ?
C15 P2 C19 116.24(11) . . ?
O2 P2 Sn1 96.68(5) . . ?
C15 P2 Sn1 119.49(7) . . ?
C19 P2 Sn1 113.51(7) . . ?
C29 F1A F2A 57.7(15) . . ?
C29 F2A F1A 46.3(13) . . ?
C2 O1 P1 122.83(13) . . ?
C6 O2 P2 122.02(12) . . ?
C6 C1 C2 118.13(18) . . ?
C6 C1 Sn1 120.43(15) . . ?
C2 C1 Sn1 120.72(15) . . ?
C3 C2 C1 121.9(2) . . ?
C3 C2 O1 116.43(19) . . ?
C1 C2 O1 121.69(18) . . ?
C2 C3 C4 118.0(2) . . ?
C3 C4 C5 122.1(2) . . ?
C6 C5 C4 118.0(2) . . ?
C5 C6 C1 121.9(2) . . ?
C5 C6 O2 116.26(18) . . ?
C1 C6 O2 121.83(17) . . ?
C10 C7 C9 110.3(2) . . ?
C10 C7 C8 108.8(2) . . ?
C9 C7 C8 110.7(2) . . ?
C10 C7 P1 105.65(19) . . ?
C9 C7 P1 107.86(18) . . ?
C8 C7 P1 113.39(19) . . ?
C13 C11 C12 111.0(2) . . ?
C13 C11 C14 110.0(2) . . ?
C12 C11 C14 108.5(2) . . ?
C13 C11 P1 109.04(17) . . ?
C12 C11 P1 112.54(19) . . ?
C14 C11 P1 105.58(16) . . ?
C18 C15 C17 109.3(2) . . ?
C18 C15 C16 109.8(2) . . ?
C17 C15 C16 109.6(2) . . ?
C18 C15 P2 106.50(16) . . ?
C17 C15 P2 114.54(17) . . ?
C16 C15 P2 107.00(16) . . ?
C21 C19 C22 111.1(2) . . ?
C21 C19 C20 109.9(2) . . ?
C22 C19 C20 108.2(2) . . ?
C21 C19 P2 109.35(17) . . ?
C22 C19 P2 111.81(16) . . ?
C20 C19 P2 106.39(15) . . ?
C28 C23 C24 115.97(17) . . ?
C28 C23 B1 123.82(17) . . ?
C24 C23 B1 119.61(16) . . ?
C25 C24 C23 121.91(18) . . ?
C26 C25 C24 120.95(19) . . ?
C26 C25 C29 118.25(19) . . ?
C24 C25 C29 120.80(19) . . ?
C27 C26 C25 118.14(18) . . ?
C26 C27 C28 120.98(19) . . ?
C26 C27 C30 119.44(19) . . ?
C28 C27 C30 119.5(2) . . ?
C27 C28 C23 122.05(19) . . ?
F3A C29 F1A 132.1(18) . . ?
F2 C29 F1 110.7(5) . . ?
F2 C29 F3 105.7(2) . . ?
F1 C29 F3 99.5(4) . . ?
F3A C29 C25 116.6(5) . . ?
F2 C29 C25 115.3(2) . . ?
F1A C29 C25 110.6(18) . . ?
F1 C29 C25 113.5(5) . . ?
F3 C29 C25 110.7(2) . . ?
F3A C29 F2A 98.5(9) . . ?
F1A C29 F2A 76.0(19) . . ?
C25 C29 F2A 105.4(5) . . ?
F4 C30 F6 107.9(2) . . ?
F4 C30 F5 105.2(2) . . ?
F6 C30 F5 105.5(2) . . ?
F4 C30 C27 112.1(2) . . ?
F6 C30 C27 112.7(2) . . ?
F5 C30 C27 112.8(2) . . ?
C36 C31 C32 116.00(17) . . ?
C36 C31 B1 121.56(17) . . ?
C32 C31 B1 122.03(17) . . ?
C33 C32 C31 121.89(19) . . ?
C34 C33 C32 120.9(2) . . ?
C34 C33 C37 119.02(19) . . ?
C32 C33 C37 120.1(2) . . ?
C35 C34 C33 118.14(19) . . ?
C34 C35 C36 121.03(19) . . ?
C34 C35 C38 120.3(2) . . ?
C36 C35 C38 118.7(2) . . ?
C35 C36 C31 122.07(19) . . ?
F7 C37 F9 94.9(12) . . ?
F7 C37 F8 115.5(11) . . ?
F9 C37 F8 105.1(2) . . ?
F9 C37 F7A 114.3(14) . . ?
F8 C37 F7A 100.9(11) . . ?
F7 C37 C33 114.6(7) . . ?
F9 C37 C33 112.8(2) . . ?
F8 C37 C33 112.4(2) . . ?
F7A C37 C33 110.7(6) . . ?
F12 C38 F10 109.4(16) . . ?
F12 C38 F11 99.1(17) . . ?
F10 C38 F11 114.5(15) . . ?
F10A C38 F11A 106.6(2) . . ?
F10A C38 F12A 106.7(3) . . ?
F11A C38 F12A 102.8(3) . . ?
F12 C38 C35 116.3(10) . . ?
F10 C38 C35 111.3(8) . . ?
F10A C38 C35 114.6(2) . . ?
F11 C38 C35 105.8(8) . . ?
F11A C38 C35 112.5(2) . . ?
F12A C38 C35 112.7(2) . . ?
C44 C39 C40 115.79(17) . . ?
C44 C39 B1 122.95(16) . . ?
C40 C39 B1 121.20(16) . . ?
C41 C40 C39 122.20(18) . . ?
C42 C41 C40 120.96(18) . . ?
C42 C41 C45 119.90(18) . . ?
C40 C41 C45 119.14(19) . . ?
C41 C42 C43 118.08(18) . . ?
C42 C43 C44 120.92(18) . . ?
C42 C43 C46 119.28(19) . . ?
C44 C43 C46 119.80(19) . . ?
C43 C44 C39 121.98(18) . . ?
F13A C45 F15A 118.0(12) . . ?
F14 C45 F15 108.2(3) . . ?
F14 C45 F13 103.7(4) . . ?
F15 C45 F13 104.4(3) . . ?
F13A C45 C41 113.4(12) . . ?
F14 C45 C41 114.9(3) . . ?
F15A C45 C41 114.1(5) . . ?
F15 C45 C41 111.9(2) . . ?
F13 C45 C41 112.9(3) . . ?
F13A C45 F14A 111.7(11) . . ?
F15A C45 F14A 90.5(8) . . ?
C41 C45 F14A 106.1(6) . . ?
F18 C46 F16 106.4(3) . . ?
F18 C46 F17 107.0(3) . . ?
F16 C46 F17 103.0(3) . . ?
F16A C46 F18A 137.6(8) . . ?
F16A C46 F17A 93.9(7) . . ?
F18A C46 F17A 77.7(6) . . ?
F16A C46 C43 112.8(7) . . ?
F18 C46 C43 113.7(2) . . ?
F16 C46 C43 112.9(2) . . ?
F17 C46 C43 113.0(3) . . ?
F18A C46 C43 109.3(4) . . ?
F17A C46 C43 107.8(3) . . ?
C48 C47 C52 115.71(17) . . ?
C48 C47 B1 122.48(16) . . ?
C52 C47 B1 121.50(17) . . ?
C49 C48 C47 122.09(18) . . ?
C50 C49 C48 120.93(19) . . ?
C50 C49 C53 118.67(19) . . ?
C48 C49 C53 120.39(19) . . ?
C51 C50 C49 117.92(19) . . ?
C50 C51 C52 121.07(18) . . ?
C50 C51 C54 119.82(19) . . ?
C52 C51 C54 119.09(19) . . ?
C51 C52 C47 122.24(18) . . ?
F19A C53 F21A 114.4(6) . . ?
F19 C53 F20 109.8(4) . . ?
F19 C53 F21 103.4(3) . . ?
F20 C53 F21 102.5(4) . . ?
F19A C53 F20A 101.7(5) . . ?
F21A C53 F20A 100.4(5) . . ?
F19A C53 C49 113.1(4) . . ?
F21A C53 C49 116.3(3) . . ?
F19 C53 C49 116.0(2) . . ?
F20 C53 C49 113.0(2) . . ?
F21 C53 C49 110.9(2) . . ?
F20A C53 C49 108.8(3) . . ?
F22A C54 F24A 108.7(5) . . ?
F23 C54 F22 115.4(3) . . ?
F23 C54 F24 101.9(4) . . ?
F22 C54 F24 101.9(3) . . ?
F22A C54 F23A 104.2(5) . . ?
F24A C54 F23A 94.7(5) . . ?
F22A C54 C51 119.7(4) . . ?
F23 C54 C51 114.6(2) . . ?
F24A C54 C51 118.1(3) . . ?
F22 C54 C51 112.6(2) . . ?
F24 C54 C51 108.7(3) . . ?
F23A C54 C51 107.3(3) . . ?
C39 B1 C23 112.20(15) . . ?
C39 B1 C31 104.63(15) . . ?
C23 B1 C31 113.10(15) . . ?
C39 B1 C47 111.57(15) . . ?
C23 B1 C47 102.45(14) . . ?
C31 B1 C47 113.15(15) . . ?
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 C1 2.1277(19) . ?
Sn1 Cl2 2.3217(5) . ?
Sn1 Cl1 2.3251(5) . ?
Sn1 P2 2.6648(5) . ?
Sn1 P1 2.6688(5) . ?
P1 O1 1.6257(16) . ?
P1 C11 1.850(2) . ?
P1 C7 1.851(2) . ?
P2 O2 1.6299(15) . ?
P2 C15 1.852(2) . ?
P2 C19 1.854(2) . ?
F9 C37 1.324(3) . ?
F13 C45 1.351(5) . ?
F14 C45 1.269(5) . ?
F15 C45 1.343(4) . ?
F16 C46 1.332(3) . ?
F17 C46 1.342(4) . ?
F18 C46 1.287(4) . ?
F19 C53 1.293(4) . ?
F20 C53 1.304(4) . ?
F21 C53 1.364(4) . ?
F22 C54 1.347(4) . ?
F23 C54 1.255(4) . ?
F24 C54 1.370(5) . ?
F10 C38 1.229(17) . ?
F11 C38 1.334(19) . ?
F12 C38 1.18(2) . ?
F1 C29 1.321(7) . ?
F2 C29 1.303(3) . ?
F3 C29 1.381(3) . ?
F7 C37 1.323(16) . ?
F13A C45 1.222(18) . ?
F14A C45 1.518(14) . ?
F15A C45 1.283(10) . ?
F16A C46 1.267(12) . ?
F17A C46 1.445(7) . ?
F18A C46 1.442(10) . ?
F19A C53 1.254(7) . ?
F20A C53 1.390(6) . ?
F21A C53 1.257(5) . ?
F22A C54 1.227(6) . ?
F23A C54 1.468(6) . ?
F24A C54 1.263(6) . ?
F10A C38 1.306(3) . ?
F11A C38 1.335(3) . ?
F12A C38 1.335(4) . ?
F1A C29 1.31(3) . ?
F1A F2A 1.75(4) . ?
F2A C29 1.527(14) . ?
F3A C29 1.202(10) . ?
F7A C37 1.352(8) . ?
O1 C2 1.401(3) . ?
O2 C6 1.401(2) . ?
C1 C6 1.386(3) . ?
C1 C2 1.386(3) . ?
C2 C3 1.382(3) . ?
C3 C4 1.385(4) . ?
C4 C5 1.386(3) . ?
C5 C6 1.383(3) . ?
C7 C10 1.526(4) . ?
C7 C9 1.531(4) . ?
C7 C8 1.531(4) . ?
C11 C13 1.526(4) . ?
C11 C12 1.530(3) . ?
C11 C14 1.541(4) . ?
C15 C18 1.534(3) . ?
C15 C17 1.536(3) . ?
C15 C16 1.539(3) . ?
C19 C21 1.530(3) . ?
C19 C22 1.534(3) . ?
C19 C20 1.535(3) . ?
C23 C28 1.395(3) . ?
C23 C24 1.405(3) . ?
C23 B1 1.637(3) . ?
C24 C25 1.389(3) . ?
C25 C26 1.387(3) . ?
C25 C29 1.489(3) . ?
C26 C27 1.379(3) . ?
C27 C28 1.395(3) . ?
C27 C30 1.494(3) . ?
C30 F4 1.331(3) . ?
C30 F6 1.331(3) . ?
C30 F5 1.338(3) . ?
C31 C36 1.399(3) . ?
C31 C32 1.403(3) . ?
C31 B1 1.637(3) . ?
C32 C33 1.393(3) . ?
C33 C34 1.388(3) . ?
C33 C37 1.503(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.390(3) . ?
C35 C38 1.496(3) . ?
C37 F8 1.332(3) . ?
C39 C44 1.400(3) . ?
C39 C40 1.400(3) . ?
C39 B1 1.637(3) . ?
C40 C41 1.389(3) . ?
C41 C42 1.382(3) . ?
C41 C45 1.498(3) . ?
C42 C43 1.384(3) . ?
C43 C44 1.394(3) . ?
C43 C46 1.499(3) . ?
C47 C48 1.401(3) . ?
C47 C52 1.402(3) . ?
C47 B1 1.639(3) . ?
C48 C49 1.393(3) . ?
C49 C50 1.387(3) . ?
C49 C53 1.495(3) . ?
C50 C51 1.385(3) . ?
C51 C52 1.387(3) . ?
C51 C54 1.496(3) . ?
