#------------------------------------------------------------------------------
#$Date: 2025-11-29 22:02:34 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303813 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719377.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_7719377
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, C34 H52 B O2 P2 Sn, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C66.25 H64.5 B2 Cl0.5 F24 O2 P2 Sn'
_chemical_formula_weight         1568.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX4 v2022.10-0'
_audit_update_record
;
2025-07-02 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.1260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8270(2)
_cell_length_b                   13.0058(2)
_cell_length_c                   36.9622(7)
_cell_measurement_reflns_used    192820
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     7016.7(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 0.988
_diffrn_measured_fraction_theta_max 0.991
_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  0.0303
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            189062
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         2.107
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             3170
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.401
_exptl_crystal_size_min          0.190
_refine_diff_density_max         2.314
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         17286
_refine_ls_number_restraints     906
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0891P)²+18.5234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16084
_reflns_number_total             17286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01873k2.cif
_cod_data_source_block           1BH3BArF
_cod_depositor_comments
'Adding full bibliography for 7719373--7719382.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C66.25 H64.50 B2 Cl0.50 F24 O2 P2 Sn'
_cod_database_code               7719377
_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   0.742
_shelx_estimated_absorpt_t_max   0.905
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.881
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.41870(2) 0.19531(2) 0.35037(2) 0.02236(7) Uani 1 1 d . . . . .
Cl1 Cl 0.02190(17) -0.02857(19) 0.46411(6) 0.0570(5) Uani 0.5 1 d . . P . .
P1 P 0.32585(5) 0.18160(6) 0.40310(2) 0.02559(15) Uani 1 1 d . . . . .
P2 P 0.34364(6) 0.21683(7) 0.22111(2) 0.02921(16) Uani 1 1 d . . . . .
F1 F 0.8381(3) 0.3320(2) 0.35588(12) 0.0828(11) Uani 1 1 d . . . . .
F2 F 0.8981(2) 0.3556(2) 0.30790(8) 0.0689(8) Uani 1 1 d . . . . .
F3 F 0.9710(2) 0.3880(2) 0.36111(10) 0.0759(9) Uani 1 1 d . . . . .
F4 F 0.63639(18) 0.6816(3) 0.26411(8) 0.0664(8) Uani 1 1 d . . . . .
F5 F 0.7517(2) 0.6413(3) 0.23847(7) 0.0820(11) Uani 1 1 d . . . . .
F6 F 0.74624(19) 0.7858(2) 0.26444(7) 0.0573(6) Uani 1 1 d . . . . .
F7 F 0.74700(16) 0.45313(17) 0.50684(6) 0.0459(5) Uani 1 1 d . . . . .
F8 F 0.60264(16) 0.4321(2) 0.50015(7) 0.0530(6) Uani 1 1 d . . . . .
F9 F 0.6800(2) 0.35882(16) 0.46333(7) 0.0560(6) Uani 1 1 d . . . . .
C1 C 0.28314(19) 0.2060(2) 0.32053(8) 0.0228(5) Uani 1 1 d . . . . .
F13 F 1.15627(15) 0.7821(2) 0.40374(7) 0.0544(7) Uani 1 1 d . . . . .
F14 F 1.19207(15) 0.6263(2) 0.41930(7) 0.0480(5) Uani 1 1 d . . . . .
F15 F 1.23818(13) 0.74970(19) 0.45619(6) 0.0413(5) Uani 1 1 d . . . . .
F10 F 0.4632(6) 0.7714(7) 0.3852(3) 0.080(2) Uani 0.845(19) 1 d . . P A 1
F11 F 0.4450(5) 0.7635(7) 0.44147(14) 0.082(2) Uani 0.845(19) 1 d . . P A 1
F12 F 0.4035(3) 0.6415(5) 0.4048(3) 0.081(2) Uani 0.845(19) 1 d . . P A 1
F16 F 0.9544(5) 0.7278(6) 0.55490(18) 0.0599(3) Uani 0.468(5) 1 d . . P B 1
F17 F 0.9767(5) 0.5800(5) 0.54627(17) 0.0599(3) Uani 0.468(5) 1 d . . P B 1
F18 F 1.0902(5) 0.7017(6) 0.55945(17) 0.0599(3) Uani 0.468(5) 1 d . . P B 1
F19 F 1.0136(6) 1.0119(7) 0.36721(17) 0.0599(3) Uani 0.486(5) 1 d . . P C 1
F20 F 0.8970(5) 1.0155(6) 0.31795(17) 0.0599(3) Uani 0.486(5) 1 d . . P C 1
F21 F 0.9220(4) 1.1493(5) 0.35336(18) 0.0599(3) Uani 0.486(5) 1 d . . P C 1
F22 F 0.6874(6) 1.0303(6) 0.4729(2) 0.0599(3) Uani 0.423(4) 1 d . . P D 1
F23 F 0.7487(5) 1.1639(6) 0.45563(19) 0.0599(3) Uani 0.423(4) 1 d . . P D 1
F24 F 0.6243(5) 1.1054(6) 0.42390(18) 0.0599(3) Uani 0.423(4) 1 d . . P D 1
F10A F 0.454(3) 0.776(3) 0.3812(12) 0.046(5) Uani 0.155(19) 1 d . . P A 2
F11A F 0.4697(17) 0.8021(19) 0.4325(10) 0.060(5) Uani 0.155(19) 1 d . . P A 2
F12A F 0.4073(17) 0.670(3) 0.4224(9) 0.056(6) Uani 0.155(19) 1 d . . P A 2
F16A F 0.9785(4) 0.7664(5) 0.55364(15) 0.0599(3) Uani 0.532(5) 1 d . . P B 2
F17A F 0.9462(4) 0.6112(5) 0.54830(15) 0.0599(3) Uani 0.532(5) 1 d . . P B 2
F18A F 1.0905(4) 0.6412(5) 0.55716(14) 0.0599(3) Uani 0.532(5) 1 d . . P B 2
F19A F 1.0067(6) 1.0065(6) 0.35736(16) 0.0599(3) Uani 0.514(5) 1 d . . P C 2
F20A F 0.8973(4) 1.0589(5) 0.32589(16) 0.0599(3) Uani 0.514(5) 1 d . . P C 2
F21A F 0.9549(4) 1.1498(5) 0.37250(18) 0.0599(3) Uani 0.514(5) 1 d . . P C 2
F22A F 0.6475(4) 1.0199(4) 0.46096(15) 0.0599(3) Uani 0.577(4) 1 d . . P D 2
F23A F 0.7565(4) 1.1255(4) 0.47292(14) 0.0599(3) Uani 0.577(4) 1 d . . P D 2
F24A F 0.6573(4) 1.1484(5) 0.42492(13) 0.0599(3) Uani 0.577(4) 1 d . . P D 2
O1 O 0.22591(16) 0.1937(2) 0.37823(7) 0.0374(6) Uani 1 1 d . . . . .
O2 O 0.33786(15) 0.21646(19) 0.26521(6) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.2107(2) 0.2045(2) 0.33982(8) 0.0263(6) Uani 1 1 d . . . . .
C11 C 0.3197(3) 0.0548(3) 0.42487(10) 0.0389(7) Uani 1 1 d . . . . .
C12 C 0.4040(4) 0.0384(5) 0.45517(16) 0.0679(13) Uani 1 1 d . . . . .
H12A H 0.404914 -0.032823 0.463920 0.102 Uiso 1 1 calc R U . . .
H12B H 0.400948 0.085307 0.475656 0.102 Uiso 1 1 calc R U . . .
H12C H 0.459869 0.052138 0.445214 0.102 Uiso 1 1 calc R U . . .
C13 C 0.2325(3) 0.0432(3) 0.44192(13) 0.0514(10) Uani 1 1 d . . . . .
H13A H 0.225715 -0.028675 0.448904 0.077 Uiso 1 1 calc R U . . .
H13B H 0.178952 0.064027 0.423936 0.077 Uiso 1 1 calc R U . . .
H13C H 0.237487 0.086972 0.463773 0.077 Uiso 1 1 calc R U . . .
C14 C 0.3170(4) -0.0244(3) 0.39474(15) 0.0652(14) Uani 1 1 d . . . . .
H14A H 0.305833 -0.092592 0.404349 0.098 Uiso 1 1 calc R U . . .
H14B H 0.375792 -0.024627 0.386056 0.098 Uiso 1 1 calc R U . . .
H14C H 0.267742 -0.007396 0.374282 0.098 Uiso 1 1 calc R U . . .
C15 C 0.3589(3) 0.0795(3) 0.21071(9) 0.0377(7) Uani 1 1 d . . . . .
C16 C 0.2826(3) 0.0210(3) 0.22551(13) 0.0492(9) Uani 1 1 d . . . . .
H16A H 0.281441 -0.050717 0.217249 0.074 Uiso 1 1 calc R U . . .
H16B H 0.223351 0.053270 0.216248 0.074 Uiso 1 1 calc R U . . .
H16C H 0.294577 0.023091 0.252427 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3442(4) 0.0649(4) 0.16878(11) 0.0566(11) Uani 1 1 d . . . . .
H17A H 0.346499 -0.008534 0.163061 0.085 Uiso 1 1 calc R U . . .
H17B H 0.392471 0.101171 0.158893 0.085 Uiso 1 1 calc R U . . .
H17C H 0.284303 0.092761 0.157689 0.085 Uiso 1 1 calc R U . . .
C18 C 0.4512(3) 0.0341(3) 0.22865(11) 0.0430(8) Uani 1 1 d . . . . .
H18A H 0.450483 -0.040443 0.224826 0.064 Uiso 1 1 calc R U . . .
H18B H 0.461957 0.048903 0.255058 0.064 Uiso 1 1 calc R U . . .
H18C H 0.500127 0.064911 0.217555 0.064 Uiso 1 1 calc R U . . .
C19 C 0.4489(3) 0.2944(3) 0.22286(10) 0.0367(7) Uani 1 1 d . . . . .
C20 C 0.4201(3) 0.4078(3) 0.22575(13) 0.0500(9) Uani 1 1 d . . . . .
H20A H 0.474622 0.451802 0.228811 0.075 Uiso 1 1 calc R U . . .
H20B H 0.389387 0.416153 0.246972 0.075 Uiso 1 1 calc R U . . .
H20C H 0.378133 0.427556 0.203298 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4871(3) 0.2805(3) 0.18701(11) 0.0470(9) Uani 1 1 d . . . . .
H21A H 0.539094 0.327109 0.187080 0.071 Uiso 1 1 calc R U . . .
H21B H 0.439148 0.296214 0.165935 0.071 Uiso 1 1 calc R U . . .
H21C H 0.507538 0.209273 0.185228 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5241(3) 0.2694(4) 0.25567(10) 0.0436(8) Uani 1 1 d . . . . .
H22A H 0.576996 0.314258 0.255186 0.065 Uiso 1 1 calc R U . . .
H22B H 0.542725 0.197454 0.254269 0.065 Uiso 1 1 calc R U . . .
H22C H 0.500712 0.280619 0.278564 0.065 Uiso 1 1 calc R U . . .
C23 C 0.4886(2) 0.3379(3) 0.35162(8) 0.0301(6) Uani 1 1 d . . . . .
C24 C 0.5800(2) 0.3498(3) 0.36785(10) 0.0409(8) Uani 1 1 d . . . . .
H24 H 0.612143 0.294592 0.381162 0.049 Uiso 1 1 calc R U . . .
C3 C 0.1200(2) 0.2130(3) 0.32301(10) 0.0343(7) Uani 1 1 d . . . . .
H3 H 0.071979 0.213548 0.336988 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6242(3) 0.4428(4) 0.36452(12) 0.0536(10) Uani 1 1 d . . . . .
H25 H 0.686665 0.450952 0.375576 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5781(3) 0.5228(4) 0.34535(12) 0.0566(11) Uani 1 1 d . . . . .
H26 H 0.608826 0.585926 0.343108 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4879(4) 0.5121(3) 0.32941(13) 0.0573(11) Uani 1 1 d . . . . .
H27 H 0.456308 0.567873 0.316204 0.069 Uiso 1 1 calc R U . . .
C28 C 0.4424(3) 0.4196(3) 0.33254(10) 0.0398(7) Uani 1 1 d . . . . .
H28 H 0.379737 0.412524 0.321613 0.048 Uiso 1 1 calc R U . . .
C29 C 0.4946(2) 0.0672(3) 0.33676(8) 0.0294(6) Uani 1 1 d . . . . .
C30 C 0.4510(3) -0.0256(3) 0.32603(9) 0.0381(7) Uani 1 1 d . . . . .
H30 H 0.387892 -0.033916 0.327161 0.046 Uiso 1 1 calc R U . . .
C31 C 0.4992(4) -0.1059(3) 0.31373(11) 0.0528(10) Uani 1 1 d . . . . .
H31 H 0.469761 -0.169706 0.307125 0.063 Uiso 1 1 calc R U . . .
C32 C 0.5894(4) -0.0928(4) 0.31115(13) 0.0645(12) Uani 1 1 d . . . . .
H32 H 0.622211 -0.148059 0.302774 0.077 Uiso 1 1 calc R U . . .
C33 C 0.6339(3) 0.0002(5) 0.32056(14) 0.0672(14) Uani 1 1 d . . . . .
H33 H 0.696155 0.008680 0.318072 0.081 Uiso 1 1 calc R U . . .
C34 C 0.5863(2) 0.0812(4) 0.33376(11) 0.0490(10) Uani 1 1 d . . . . .
H34 H 0.616058 0.144720 0.340569 0.059 Uiso 1 1 calc R U . . .
C35 C 0.81965(17) 0.6588(2) 0.37001(7) 0.0213(5) Uani 1 1 d . . . . .
C36 C 0.85717(19) 0.5599(2) 0.36975(8) 0.0249(5) Uani 1 1 d . . . . .
H36 H 0.886899 0.530711 0.392287 0.030 Uiso 1 1 calc R U . . .
C37 C 0.8523(2) 0.5031(2) 0.33763(9) 0.0308(6) Uani 1 1 d . . . . .
C38 C 0.8107(2) 0.5427(3) 0.30398(9) 0.0341(7) Uani 1 1 d . . . . .
H38 H 0.807351 0.503675 0.282052 0.041 Uiso 1 1 calc R U . . .
C39 C 0.7744(2) 0.6407(3) 0.30331(8) 0.0324(6) Uani 1 1 d . . . . .
C40 C 0.7784(2) 0.6973(2) 0.33553(8) 0.0262(6) Uani 1 1 d . . . . .
H40 H 0.752276 0.764237 0.334156 0.031 Uiso 1 1 calc R U . . .
C41 C 0.8895(3) 0.3954(3) 0.34009(11) 0.0418(8) Uani 1 1 d . . . . .
C42 C 0.7277(3) 0.6867(4) 0.26759(10) 0.0458(9) Uani 1 1 d . . . . .
C43 C 0.72763(18) 0.6691(2) 0.42348(7) 0.0209(5) Uani 1 1 d . . . . .
C44 C 0.73395(18) 0.5809(2) 0.44525(7) 0.0221(5) Uani 1 1 d . . . . .
H44 H 0.792054 0.549073 0.452358 0.026 Uiso 1 1 calc R U . . .
C45 C 0.65776(19) 0.5377(2) 0.45693(8) 0.0239(5) Uani 1 1 d . . . . .
C46 C 0.5715(2) 0.5795(2) 0.44661(8) 0.0266(5) Uani 1 1 d . . . . .
H46 H 0.519786 0.550542 0.454769 0.032 Uiso 1 1 calc R U . . .
C47 C 0.56298(19) 0.6653(2) 0.42390(9) 0.0275(6) Uani 1 1 d . . . . .
C48 C 0.6388(2) 0.7090(2) 0.41266(8) 0.0245(5) Uani 1 1 d . . . . .
H48 H 0.630437 0.767759 0.397158 0.029 Uiso 1 1 calc R U . . .
C49 C 0.6713(2) 0.4453(2) 0.48130(9) 0.0310(6) Uani 1 1 d . . . . .
C50 C 0.4700(2) 0.7129(3) 0.41343(12) 0.0442(8) Uani 1 1 d . . . . .
C51 C 0.91327(19) 0.7017(2) 0.43772(7) 0.0208(5) Uani 1 1 d . . . . .
C52 C 0.99671(19) 0.7068(2) 0.42461(8) 0.0224(5) Uani 1 1 d . . . . .
H52 H 0.995399 0.710426 0.398853 0.027 Uiso 1 1 calc R U . . .
C53 C 1.08079(19) 0.7068(2) 0.44802(8) 0.0243(5) Uani 1 1 d . . . . .
C54 C 1.0863(2) 0.6976(2) 0.48565(8) 0.0287(6) Uani 1 1 d . . . . .
H54 H 1.143755 0.696878 0.501743 0.034 Uiso 1 1 calc R U . . .
C55 C 1.0052(2) 0.6894(3) 0.49898(9) 0.0316(6) Uani 1 1 d . . . . .
C56 C 0.9209(2) 0.6934(2) 0.47579(8) 0.0263(6) Uani 1 1 d . . . . .
H56 H 0.866648 0.690334 0.486127 0.032 Uiso 1 1 calc R U . . .
C57 C 1.1667(2) 0.7162(3) 0.43193(9) 0.0316(6) Uani 1 1 d . . . . .
C58 C 1.0095(3) 0.6754(4) 0.53964(10) 0.0475(9) Uani 1 1 d . . . . .
C59 C 0.80932(18) 0.8436(2) 0.40402(7) 0.0215(5) Uani 1 1 d . . . . .
C60 C 0.8626(2) 0.8960(2) 0.38213(8) 0.0265(5) Uani 1 1 d . . . . .
H60 H 0.897462 0.856972 0.367784 0.032 Uiso 1 1 calc R U . . .
C61 C 0.8663(2) 1.0023(2) 0.38060(9) 0.0326(6) Uani 1 1 d . . . . .
C62 C 0.8155(2) 1.0630(2) 0.40035(9) 0.0320(6) Uani 1 1 d . . . . .
H62 H 0.817139 1.135883 0.399013 0.038 Uiso 1 1 calc R U . . .
C63 C 0.7621(2) 1.0130(2) 0.42219(8) 0.0288(6) Uani 1 1 d . . . . .
C64 C 0.7599(2) 0.9068(2) 0.42445(8) 0.0247(5) Uani 1 1 d . . . . .
H64 H 0.723842 0.875664 0.440288 0.030 Uiso 1 1 calc R U . . .
C65 C 0.9284(3) 1.0518(3) 0.35805(13) 0.0482(9) Uani 1 1 d . . . . .
C66 C 0.7062(3) 1.0770(3) 0.44406(10) 0.0388(7) Uani 1 1 d . . . . .
C67 C 0.0441(15) 0.013(2) 0.5047(5) 0.073(7) Uani 0.25 1 d . . P . .
H67A H 0.071085 0.082095 0.502371 0.087 Uiso 0.25 1 calc R U P . .
H67B H 0.095131 -0.030411 0.516890 0.087 Uiso 0.25 1 calc R U P . .
B1 B 0.2430(3) 0.2780(4) 0.18856(11) 0.0438(9) Uani 1 1 d . . . . .
H1 H 0.183(4) 0.215(4) 0.1848(15) 0.066 Uiso 1 1 d . U . . .
H2 H 0.275(4) 0.290(4) 0.1650(16) 0.066 Uiso 1 1 d . U . . .
H6 H 0.235(4) 0.355(4) 0.2015(15) 0.066 Uiso 1 1 d . U . . .
B2 B 0.8166(2) 0.7180(2) 0.40895(8) 0.0195(5) Uani 1 1 d . . . . .
C4 C 0.1017(2) 0.2208(3) 0.28516(10) 0.0382(7) Uani 1 1 d . . . . .
H4 H 0.039902 0.226326 0.272954 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1718(2) 0.2206(3) 0.26437(10) 0.0367(7) Uani 1 1 d . . . . .
H5 H 0.157850 0.224615 0.238323 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2617(2) 0.2145(2) 0.28223(8) 0.0256(5) Uani 1 1 d . . . . .
C7 C 0.3363(3) 0.2940(3) 0.43376(11) 0.0428(8) Uani 1 1 d . . . . .
C8 C 0.3060(5) 0.3874(3) 0.40879(16) 0.0717(15) Uani 1 1 d . . . . .
H8A H 0.324991 0.450956 0.422229 0.108 Uiso 1 1 calc R U . . .
H8B H 0.239238 0.386773 0.401422 0.108 Uiso 1 1 calc R U . . .
H8C H 0.334663 0.383693 0.386858 0.108 Uiso 1 1 calc R U . . .
C9 C 0.4354(4) 0.3069(5) 0.45138(16) 0.0721(16) Uani 1 1 d . . . . .
H9A H 0.442081 0.368600 0.466824 0.108 Uiso 1 1 calc R U . . .
H9B H 0.473047 0.313824 0.432217 0.108 Uiso 1 1 calc R U . . .
H9C H 0.455496 0.246525 0.466557 0.108 Uiso 1 1 calc R U . . .
C10 C 0.2726(4) 0.2873(4) 0.46167(15) 0.0654(15) Uani 1 1 d . . . . .
H10A H 0.274311 0.352318 0.475196 0.098 Uiso 1 1 calc R U . . .
H10B H 0.292310 0.231137 0.478903 0.098 Uiso 1 1 calc R U . . .
H10C H 0.209900 0.274261 0.448898 0.098 Uiso 1 1 calc R U . . .
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 C29 114.99(11) . . ?
C1 Sn1 C23 111.63(12) . . ?
C29 Sn1 C23 114.49(13) . . ?
C1 Sn1 P1 79.33(8) . . ?
C29 Sn1 P1 120.04(9) . . ?
C23 Sn1 P1 111.54(8) . . ?
C67 Cl1 C67 48.9(12) . 3_556 ?
O1 P1 C7 104.13(18) . . ?
O1 P1 C11 103.01(16) . . ?
C7 P1 C11 116.57(18) . . ?
O1 P1 Sn1 96.99(9) . . ?
C7 P1 Sn1 114.30(12) . . ?
C11 P1 Sn1 117.70(12) . . ?
O2 P2 C19 99.04(14) . . ?
O2 P2 C15 103.42(14) . . ?
C19 P2 C15 113.63(17) . . ?
O2 P2 B1 116.88(16) . . ?
C19 P2 B1 110.8(2) . . ?
C15 P2 B1 112.4(2) . . ?
C2 C1 C6 117.5(3) . . ?
C2 C1 Sn1 118.7(2) . . ?
C6 C1 Sn1 123.9(2) . . ?
C2 O1 P1 123.76(19) . . ?
C6 O2 P2 129.6(2) . . ?
C3 C2 C1 123.1(3) . . ?
C3 C2 O1 115.7(3) . . ?
C1 C2 O1 121.2(3) . . ?
C14 C11 C12 110.7(4) . . ?
C14 C11 C13 108.6(4) . . ?
C12 C11 C13 108.7(4) . . ?
C14 C11 P1 106.5(3) . . ?
C12 C11 P1 110.2(3) . . ?
C13 C11 P1 112.0(3) . . ?
C18 C15 C17 110.3(3) . . ?
C18 C15 C16 108.2(3) . . ?
C17 C15 C16 108.3(4) . . ?
C18 C15 P2 114.5(3) . . ?
C17 C15 P2 109.1(3) . . ?
C16 C15 P2 106.2(3) . . ?
C22 C19 C21 109.2(3) . . ?
C22 C19 C20 108.6(3) . . ?
C21 C19 C20 108.6(3) . . ?
C22 C19 P2 113.9(2) . . ?
C21 C19 P2 110.0(3) . . ?
C20 C19 P2 106.4(3) . . ?
C28 C23 C24 119.3(3) . . ?
C28 C23 Sn1 117.6(2) . . ?
C24 C23 Sn1 122.8(3) . . ?
C23 C24 C25 119.8(4) . . ?
C4 C3 C2 117.6(3) . . ?
C26 C25 C24 120.3(4) . . ?
C27 C26 C25 120.4(4) . . ?
C26 C27 C28 120.1(5) . . ?
C23 C28 C27 120.0(4) . . ?
C30 C29 C34 120.0(3) . . ?
C30 C29 Sn1 120.6(2) . . ?
C34 C29 Sn1 118.8(3) . . ?
C31 C30 C29 120.3(4) . . ?
C32 C31 C30 119.7(4) . . ?
C31 C32 C33 121.1(4) . . ?
C32 C33 C34 119.6(4) . . ?
C29 C34 C33 119.1(4) . . ?
C36 C35 C40 115.5(3) . . ?
C36 C35 B2 120.6(2) . . ?
C40 C35 B2 123.6(2) . . ?
C37 C36 C35 122.2(3) . . ?
C38 C37 C36 121.1(3) . . ?
C38 C37 C41 120.1(3) . . ?
C36 C37 C41 118.7(3) . . ?
C39 C38 C37 118.0(3) . . ?
C38 C39 C40 121.0(3) . . ?
C38 C39 C42 120.0(3) . . ?
C40 C39 C42 119.0(3) . . ?
C39 C40 C35 122.2(3) . . ?
F3 C41 F2 106.1(3) . . ?
F3 C41 F1 103.5(4) . . ?
F2 C41 F1 107.8(4) . . ?
F3 C41 C37 113.1(3) . . ?
F2 C41 C37 113.7(3) . . ?
F1 C41 C37 111.9(3) . . ?
F6 C42 F5 105.7(4) . . ?
F6 C42 F4 105.2(3) . . ?
F5 C42 F4 108.0(3) . . ?
F6 C42 C39 113.1(3) . . ?
F5 C42 C39 112.8(3) . . ?
F4 C42 C39 111.5(4) . . ?
C44 C43 C48 115.6(2) . . ?
C44 C43 B2 122.1(2) . . ?
C48 C43 B2 122.1(2) . . ?
C43 C44 C45 122.2(2) . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 C49 120.2(3) . . ?
C44 C45 C49 118.7(3) . . ?
C45 C46 C47 117.7(3) . . ?
C48 C47 C46 121.2(3) . . ?
C48 C47 C50 120.7(3) . . ?
C46 C47 C50 118.0(3) . . ?
C47 C48 C43 122.1(3) . . ?
F9 C49 F7 105.9(3) . . ?
F9 C49 F8 107.6(3) . . ?
F7 C49 F8 105.2(3) . . ?
F9 C49 C45 113.3(3) . . ?
F7 C49 C45 111.8(3) . . ?
F8 C49 C45 112.5(3) . . ?
F10 C50 F11 110.4(7) . . ?
F10 C50 F12 105.4(6) . . ?
F11 C50 F12 103.4(4) . . ?
F12A C50 F11A 100.5(16) . . ?
F12A C50 F10A 119(2) . . ?
F11A C50 F10A 86(2) . . ?
F12A C50 C47 117.9(12) . . ?
F10 C50 C47 113.1(5) . . ?
F11 C50 C47 111.8(4) . . ?
F12 C50 C47 112.1(4) . . ?
F11A C50 C47 107.8(10) . . ?
F10A C50 C47 117.4(19) . . ?
C56 C51 C52 115.5(3) . . ?
C56 C51 B2 124.7(2) . . ?
C52 C51 B2 119.4(2) . . ?
C53 C52 C51 122.2(3) . . ?
C54 C53 C52 120.9(3) . . ?
C54 C53 C57 120.0(3) . . ?
C52 C53 C57 119.0(3) . . ?
C55 C54 C53 117.7(3) . . ?
C54 C55 C56 121.5(3) . . ?
C54 C55 C58 118.6(3) . . ?
C56 C55 C58 119.8(3) . . ?
C55 C56 C51 122.0(3) . . ?
F15 C57 F13 106.5(3) . . ?
F15 C57 F14 106.4(3) . . ?
F13 C57 F14 106.9(3) . . ?
F15 C57 C53 112.9(3) . . ?
F13 C57 C53 111.7(3) . . ?
F14 C57 C53 112.1(3) . . ?
F16 C58 F18 101.7(5) . . ?
F18A C58 F17A 106.6(5) . . ?
F16 C58 F17 97.5(5) . . ?
F18 C58 F17 116.6(5) . . ?
F18A C58 F16A 115.3(5) . . ?
F17A C58 F16A 98.6(4) . . ?
F16 C58 C55 117.5(5) . . ?
F18 C58 C55 113.2(4) . . ?
F18A C58 C55 113.6(4) . . ?
F17A C58 C55 114.0(4) . . ?
F17 C58 C55 109.5(4) . . ?
F16A C58 C55 107.9(4) . . ?
C60 C59 C64 115.2(3) . . ?
C60 C59 B2 120.9(2) . . ?
C64 C59 B2 123.5(2) . . ?
C61 C60 C59 122.6(3) . . ?
C62 C61 C60 121.2(3) . . ?
C62 C61 C65 119.6(3) . . ?
C60 C61 C65 119.1(3) . . ?
C61 C62 C63 117.3(3) . . ?
C64 C63 C62 121.6(3) . . ?
C64 C63 C66 119.9(3) . . ?
C62 C63 C66 118.5(3) . . ?
C63 C64 C59 122.0(3) . . ?
F20A C65 F19A 101.7(5) . . ?
F21 C65 F19 117.2(6) . . ?
F20A C65 F21A 109.8(5) . . ?
F19A C65 F21A 103.0(5) . . ?
F20A C65 C61 114.8(5) . . ?
F21 C65 C61 117.7(4) . . ?
F19A C65 C61 117.0(4) . . ?
F19 C65 C61 109.6(4) . . ?
F21A C65 C61 109.7(4) . . ?
F21 C65 F20 99.8(5) . . ?
F19 C65 F20 103.5(4) . . ?
C61 C65 F20 107.0(4) . . ?
F22 C66 F23 106.9(5) . . ?
F24A C66 F23A 105.9(4) . . ?
F22 C66 F24 106.1(5) . . ?
F23 C66 F24 105.8(5) . . ?
F24A C66 F22A 107.1(4) . . ?
F23A C66 F22A 101.5(4) . . ?
F22 C66 C63 113.6(4) . . ?
F24A C66 C63 114.0(3) . . ?
F23 C66 C63 111.6(4) . . ?
F23A C66 C63 113.8(4) . . ?
F24 C66 C63 112.2(4) . . ?
F22A C66 C63 113.4(3) . . ?
Cl1 C67 Cl1 131.1(12) . 3_556 ?
C43 B2 C35 104.7(2) . . ?
C43 B2 C51 113.5(2) . . ?
C35 B2 C51 110.7(2) . . ?
C43 B2 C59 112.4(2) . . ?
C35 B2 C59 112.4(2) . . ?
C51 B2 C59 103.5(2) . . ?
C3 C4 C5 121.6(3) . . ?
C6 C5 C4 119.1(3) . . ?
C5 C6 O2 125.2(3) . . ?
C5 C6 C1 121.1(3) . . ?
O2 C6 C1 113.7(2) . . ?
C9 C7 C10 112.9(4) . . ?
C9 C7 C8 109.3(4) . . ?
C10 C7 C8 107.5(4) . . ?
C9 C7 P1 108.9(3) . . ?
C10 C7 P1 112.2(3) . . ?
C8 C7 P1 105.8(3) . . ?
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 2.121(3) . ?
Sn1 C29 2.121(3) . ?
Sn1 C23 2.121(3) . ?
Sn1 P1 2.5826(8) . ?
Cl1 C67 1.575(15) . ?
Cl1 C67 1.650(17) 3_556 ?
P1 O1 1.608(3) . ?
P1 C7 1.839(3) . ?
P1 C11 1.844(4) . ?
P2 O2 1.647(2) . ?
P2 C19 1.849(4) . ?
P2 C15 1.850(4) . ?
P2 B1 1.917(4) . ?
F1 C41 1.326(5) . ?
F2 C41 1.323(4) . ?
F3 C41 1.320(5) . ?
F4 C42 1.339(5) . ?
F5 C42 1.330(4) . ?
F6 C42 1.327(5) . ?
F7 C49 1.338(4) . ?
F8 C49 1.341(4) . ?
F9 C49 1.325(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.399(4) . ?
F13 C57 1.337(4) . ?
F14 C57 1.338(4) . ?
F15 C57 1.335(4) . ?
F10 C50 1.280(9) . ?
F11 C50 1.333(6) . ?
F12 C50 1.351(6) . ?
F16 C58 1.269(8) . ?
F17 C58 1.370(8) . ?
F18 C58 1.333(8) . ?
F19 C65 1.353(9) . ?
F20 C65 1.547(8) . ?
F21 C65 1.281(8) . ?
F22 C66 1.300(8) . ?
F23 C66 1.327(8) . ?
F24 C66 1.359(8) . ?
F10A C50 1.43(4) . ?
F11A C50 1.36(2) . ?
F12A C50 1.18(2) . ?
F16A C58 1.402(8) . ?
F17A C58 1.336(7) . ?
F18A C58 1.336(7) . ?
F19A C65 1.307(9) . ?
F20A C65 1.200(7) . ?
F21A C65 1.410(8) . ?
F22A C66 1.375(6) . ?
F23A C66 1.346(6) . ?
F24A C66 1.306(6) . ?
O1 C2 1.405(4) . ?
O2 C6 1.386(3) . ?
C2 C3 1.383(4) . ?
C11 C14 1.513(6) . ?
C11 C12 1.540(6) . ?
C11 C13 1.542(5) . ?
C15 C18 1.530(5) . ?
C15 C17 1.538(5) . ?
C15 C16 1.541(6) . ?
C19 C22 1.531(5) . ?
C19 C21 1.541(5) . ?
C19 C20 1.545(5) . ?
C23 C28 1.388(5) . ?
C23 C24 1.391(4) . ?
C24 C25 1.392(6) . ?
C3 C4 1.381(5) . ?
C25 C26 1.372(8) . ?
C26 C27 1.370(7) . ?
C27 C28 1.394(5) . ?
C29 C30 1.394(5) . ?
C29 C34 1.394(5) . ?
C30 C31 1.386(5) . ?
C31 C32 1.368(8) . ?
C32 C33 1.392(8) . ?
C33 C34 1.403(6) . ?
C35 C36 1.403(4) . ?
C35 C40 1.406(4) . ?
C35 B2 1.640(4) . ?
C36 C37 1.389(4) . ?
C37 C38 1.387(5) . ?
C37 C41 1.502(5) . ?
C38 C39 1.382(5) . ?
C39 C40 1.393(4) . ?
C39 C42 1.503(5) . ?
C43 C44 1.396(4) . ?
C43 C48 1.407(4) . ?
C43 B2 1.638(4) . ?
C44 C45 1.396(4) . ?
C45 C46 1.380(4) . ?
C45 C49 1.494(4) . ?
C46 C47 1.389(4) . ?
C47 C48 1.387(4) . ?
C47 C50 1.499(4) . ?
C51 C56 1.396(4) . ?
C51 C52 1.407(4) . ?
C51 B2 1.641(4) . ?
C52 C53 1.387(4) . ?
C53 C54 1.384(4) . ?
C53 C57 1.503(4) . ?
C54 C55 1.381(4) . ?
C55 C56 1.387(4) . ?
C55 C58 1.504(5) . ?
C59 C60 1.402(4) . ?
C59 C64 1.406(4) . ?
C59 B2 1.645(4) . ?
C60 C61 1.385(4) . ?
C61 C62 1.384(4) . ?
C61 C65 1.493(5) . ?
C62 C63 1.388(4) . ?
C63 C64 1.384(4) . ?
C63 C66 1.506(4) . ?
C4 C5 1.397(5) . ?
C5 C6 1.382(4) . ?
C7 C9 1.508(7) . ?
C7 C10 1.519(5) . ?
C7 C8 1.544(7) . ?
