#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005216.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_7005216
loop_
_publ_author_name
'Boyall, Alice J.'
'Dillon, Keith B.'
'Howard, Judith A. K.'
'Monks, Philippa K.'
'Thompson, Amber L.'
_publ_section_title
;
 Novel (n + 1 + 1) cycloaddition reactions; the formation of cyclic
 tetraphosphonium dications with four linked phosphorus atoms and an
 organic backbone.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1374
_journal_page_last               1376
_journal_paper_doi               10.1039/b618157k
_journal_year                    2007
_chemical_formula_moiety
'C40 H38 P4, Sn1 Cl5, 0.5(Sn1 Cl6), 4(C H Cl3)'
_chemical_formula_sum            'C44 H42 Cl20 P4 Sn1.5'
_chemical_formula_weight         1581.69
_chemical_melting_point          ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.565(1)
_cell_angle_beta                 93.135(1)
_cell_angle_gamma                111.495(1)
_cell_formula_units_Z            2
_cell_length_a                   13.4942(4)
_cell_length_b                   14.1464(5)
_cell_length_c                   17.8670(6)
_cell_measurement_reflns_used    5325
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.319
_cell_measurement_theta_min      2.167
_cell_volume                     3091.88(18)
_computing_cell_refinement       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_collection       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_reduction        'SAINT-NT V6.45A (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.1169
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30280
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.9363
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (SHELXTL,1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.294
_refine_diff_density_min         -2.108
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         14021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0627
_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)+(0.0976P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                8000
_reflns_number_total             14021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618157k.txt
_cod_data_source_block           3c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44 H42 Cl20 P4 Sn1.50'
_cod_database_code               7005216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.80261(13) 0.05985(12) 0.17197(9) 0.0151(3) Uani 1 1 d . . .
C11 C 0.9460(5) 0.1219(5) 0.2064(3) 0.0144(12) Uani 1 1 d . . .
C12 C 0.9935(5) 0.0715(5) 0.2482(4) 0.0189(13) Uani 1 1 d . . .
H12A H 0.9502 0.0091 0.2621 0.023 Uiso 1 1 calc R . .
C13 C 1.1035(5) 0.1124(5) 0.2691(4) 0.0212(14) Uani 1 1 d . . .
H13A H 1.1351 0.0788 0.2986 0.025 Uiso 1 1 calc R . .
C14 C 1.1678(5) 0.2011(5) 0.2478(4) 0.0216(14) Uani 1 1 d . . .
H14A H 1.2435 0.2278 0.2616 0.026 Uiso 1 1 calc R . .
C15 C 1.1217(5) 0.2518(5) 0.2058(4) 0.0203(14) Uani 1 1 d . . .
H15A H 1.1662 0.3121 0.1898 0.024 Uiso 1 1 calc R . .
C16 C 1.0107(5) 0.2146(5) 0.1872(3) 0.0162(13) Uani 1 1 d . . .
C111 C 0.7476(5) -0.0640(5) 0.1976(4) 0.0198(14) Uani 1 1 d . . .
C112 C 0.7531(5) -0.0688(5) 0.2760(4) 0.0220(14) Uani 1 1 d . . .
H11A H 0.7898 -0.0074 0.3145 0.026 Uiso 1 1 calc R . .
C113 C 0.7047(6) -0.1637(6) 0.2960(4) 0.0290(17) Uani 1 1 d . . .
H11B H 0.7091 -0.1674 0.3486 0.035 Uiso 1 1 calc R . .
C114 C 0.6501(6) -0.2529(6) 0.2405(5) 0.0326(18) Uani 1 1 d . . .
H11C H 0.6158 -0.3174 0.2548 0.039 Uiso 1 1 calc R . .
C115 C 0.6456(6) -0.2480(6) 0.1646(5) 0.0315(17) Uani 1 1 d . . .
H11D H 0.6096 -0.3101 0.1265 0.038 Uiso 1 1 calc R . .
C116 C 0.6925(5) -0.1537(5) 0.1418(4) 0.0231(15) Uani 1 1 d . . .
H11E H 0.6869 -0.1512 0.0890 0.028 Uiso 1 1 calc R . .
C121 C 0.7860(6) 0.0398(5) 0.0689(4) 0.0213(14) Uani 1 1 d . . .
C122 C 0.8409(6) -0.0134(6) 0.0283(4) 0.0309(17) Uani 1 1 d . . .
H12B H 0.8856 -0.0390 0.0543 0.037 Uiso 1 1 calc R . .
C123 C 0.8293(7) -0.0287(6) -0.0523(5) 0.041(2) Uani 1 1 d . . .
H12C H 0.8647 -0.0665 -0.0817 0.049 Uiso 1 1 calc R . .
C124 C 0.7659(7) 0.0118(8) -0.0880(5) 0.050(3) Uani 1 1 d . . .
H12D H 0.7576 0.0007 -0.1424 0.060 Uiso 1 1 calc R . .
C125 C 0.7153(6) 0.0665(7) -0.0481(4) 0.041(2) Uani 1 1 d . . .
H12E H 0.6744 0.0957 -0.0741 0.049 Uiso 1 1 calc R . .
C126 C 0.7231(6) 0.0801(6) 0.0312(4) 0.0318(18) Uani 1 1 d . . .
H12F H 0.6857 0.1167 0.0596 0.038 Uiso 1 1 calc R . .
P2 P 0.71482(14) 0.16028(13) 0.21729(10) 0.0184(4) Uani 1 1 d . . .
C21 C 0.5987(5) 0.0657(5) 0.2500(4) 0.0233(15) Uani 1 1 d . . .
H21A H 0.6238 0.0233 0.2786 0.028 Uiso 1 1 calc R . .
H21B H 0.5648 0.1037 0.2851 0.028 Uiso 1 1 calc R . .
C22 C 0.5158(6) -0.0058(6) 0.1811(5) 0.0320(17) Uani 1 1 d . . .
H22A H 0.4550 -0.0552 0.1993 0.048 Uiso 1 1 calc R . .
H22B H 0.5492 -0.0440 0.1467 0.048 Uiso 1 1 calc R . .
H22C H 0.4902 0.0362 0.1532 0.048 Uiso 1 1 calc R . .
P3 P 0.82729(13) 0.22518(12) 0.32633(9) 0.0156(3) Uani 1 1 d . . .
C31 C 0.7473(5) 0.2718(5) 0.3940(4) 0.0215(14) Uani 1 1 d . . .
H31A H 0.7141 0.3128 0.3702 0.026 Uiso 1 1 calc R . .
H31B H 0.6891 0.2115 0.4057 0.026 Uiso 1 1 calc R . .
C32 C 0.8201(6) 0.3395(6) 0.4683(4) 0.0282(16) Uani 1 1 d . . .
H32A H 0.7775 0.3642 0.5038 0.042 Uiso 1 1 calc R . .
H32B H 0.8772 0.3994 0.4565 0.042 Uiso 1 1 calc R . .
H32C H 0.8521 0.2984 0.4920 0.042 Uiso 1 1 calc R . .
P4 P 0.92755(13) 0.36886(12) 0.29072(9) 0.0145(3) Uani 1 1 d . . .
C41 C 0.9257(5) 0.3475(5) 0.1869(3) 0.0181(13) Uani 1 1 d . . .
C42 C 0.8881(6) 0.4070(5) 0.1472(4) 0.0230(15) Uani 1 1 d . . .
H42A H 0.8609 0.4546 0.1741 0.028 Uiso 1 1 calc R . .
C43 C 0.8902(6) 0.3966(6) 0.0686(4) 0.0291(17) Uani 1 1 d . . .
H43A H 0.8637 0.4364 0.0419 0.035 Uiso 1 1 calc R . .
C44 C 0.9307(6) 0.3285(5) 0.0294(4) 0.0277(16) Uani 1 1 d . . .
H44A H 0.9313 0.3207 -0.0245 0.033 Uiso 1 1 calc R . .
C45 C 0.9704(6) 0.2716(5) 0.0685(4) 0.0223(14) Uani 1 1 d . . .
H45A H 1.0013 0.2274 0.0413 0.027 Uiso 1 1 calc R . .
C46 C 0.9662(5) 0.2775(5) 0.1472(4) 0.0172(13) Uani 1 1 d . . .
C411 C 1.0619(5) 0.4037(5) 0.3360(3) 0.0135(12) Uani 1 1 d . . .
C412 C 1.0834(5) 0.3526(5) 0.3907(4) 0.0184(13) Uani 1 1 d . . .
H41A H 1.0263 0.2992 0.4055 0.022 Uiso 1 1 calc R . .
C413 C 1.1885(5) 0.3801(5) 0.4236(4) 0.0228(15) Uani 1 1 d . . .
H41B H 1.2027 0.3454 0.4611 0.027 Uiso 1 1 calc R . .
C414 C 1.2710(6) 0.4554(5) 0.4031(4) 0.0257(15) Uani 1 1 d . . .
H41C H 1.3426 0.4730 0.4257 0.031 Uiso 1 1 calc R . .
C415 C 1.2502(5) 0.5077(5) 0.3479(4) 0.0258(16) Uani 1 1 d . . .
H41D H 1.3078 0.5608 0.3333 0.031 Uiso 1 1 calc R . .
C416 C 1.1468(5) 0.4818(5) 0.3152(4) 0.0191(14) Uani 1 1 d . . .
H41E H 1.1330 0.5174 0.2782 0.023 Uiso 1 1 calc R . .
C421 C 0.8835(5) 0.4737(5) 0.3212(3) 0.0164(13) Uani 1 1 d . . .
C422 C 0.9536(5) 0.5666(5) 0.3693(4) 0.0195(14) Uani 1 1 d . . .
H42B H 1.0245 0.5746 0.3870 0.023 Uiso 1 1 calc R . .
C423 C 0.9186(6) 0.6469(5) 0.3911(4) 0.0217(14) Uani 1 1 d . . .
H42C H 0.9661 0.7110 0.4230 0.026 Uiso 1 1 calc R . .
C424 C 0.8145(6) 0.6341(5) 0.3664(4) 0.0259(16) Uani 1 1 d . . .
H42D H 0.7910 0.6895 0.3817 0.031 Uiso 1 1 calc R . .
C425 C 0.7451(6) 0.5423(5) 0.3201(4) 0.0258(16) Uani 1 1 d . . .
H42E H 0.6739 0.5344 0.3034 0.031 Uiso 1 1 calc R . .
C426 C 0.7785(6) 0.4608(5) 0.2976(4) 0.0223(15) Uani 1 1 d . . .
H42F H 0.7300 0.3967 0.2664 0.027 Uiso 1 1 calc R . .
Sn1 Sn 1.0000 1.0000 0.5000 0.01252(14) Uani 1 2 d S . .
Cl1 Cl 0.99120(13) 0.90669(12) 0.36961(9) 0.0188(3) Uani 1 1 d . . .
Cl2 Cl 0.82741(13) 0.86920(12) 0.51203(9) 0.0214(3) Uani 1 1 d . . .
Cl3 Cl 0.90973(13) 1.10253(12) 0.45449(9) 0.0201(3) Uani 1 1 d . . .
Sn2 Sn 0.46055(4) 0.32364(4) 0.13353(3) 0.03109(15) Uani 1 1 d . . .
Cl4 Cl 0.4624(2) 0.2306(2) 0.22882(13) 0.0510(6) Uani 1 1 d . . .
Cl5 Cl 0.30860(17) 0.30536(17) 0.05455(12) 0.0411(5) Uani 1 1 d . . .
Cl6 Cl 0.62272(19) 0.45020(18) 0.12045(14) 0.0524(6) Uani 1 1 d . . .
Cl7 Cl 0.48838(17) 0.19063(16) 0.04379(11) 0.0386(5) Uani 1 1 d . . .
Cl8 Cl 0.42873(18) 0.44962(17) 0.23042(12) 0.0451(5) Uani 1 1 d . . .
C1S C 0.7331(6) 0.0634(6) 0.5955(5) 0.038(2) Uani 1 1 d . . .
H1SA H 0.7968 0.0484 0.5799 0.045 Uiso 1 1 calc R . .
Cl11 Cl 0.6863(3) 0.0008(3) 0.6696(3) 0.1212(18) Uani 1 1 d . . .
Cl12 Cl 0.77219(18) 0.19911(17) 0.62509(13) 0.0472(5) Uani 1 1 d . . .
Cl13 Cl 0.6341(2) 0.0176(2) 0.5161(2) 0.0826(11) Uani 1 1 d . . .
C2S C 0.5518(6) 0.7262(7) 0.4920(5) 0.038(2) Uani 1 1 d . . .
H2SA H 0.6207 0.7886 0.5003 0.046 Uiso 1 1 calc R . .
Cl21 Cl 0.56658(18) 0.62301(18) 0.42838(15) 0.0546(6) Uani 1 1 d . . .
Cl22 Cl 0.44903(17) 0.75754(17) 0.45416(16) 0.0521(6) Uani 1 1 d . . .
Cl23 Cl 0.5261(2) 0.6927(3) 0.58014(16) 0.0709(8) Uani 1 1 d . . .
C3S C 0.9421(10) 0.7356(7) 0.1798(6) 0.067(4) Uani 1 1 d . . .
H3SA H 0.9142 0.7538 0.2289 0.080 Uiso 1 1 calc R . .
Cl31 Cl 1.0432(3) 0.6869(3) 0.19781(18) 0.0928(12) Uani 1 1 d . . .
Cl32 Cl 0.8412(2) 0.6438(2) 0.1160(3) 0.136(2) Uani 1 1 d . . .
Cl33 Cl 0.9995(3) 0.84776(18) 0.14280(18) 0.0730(9) Uani 1 1 d . . .
C4S C 0.6823(7) 0.3945(8) -0.1424(5) 0.047(2) Uani 1 1 d . . .
H4SA H 0.6374 0.4343 -0.1535 0.056 Uiso 1 1 calc R . .
Cl41 Cl 0.6318(2) 0.3313(3) -0.06980(15) 0.0756(9) Uani 1 1 d . . .
Cl42 Cl 0.8138(2) 0.48281(18) -0.11307(13) 0.0505(6) Uani 1 1 d . . .
Cl43 Cl 0.6693(3) 0.30204(18) -0.22520(14) 0.0642(7) 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'
P P 0.1023 0.0942 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0200
-1.00 0.00 0.00 0.0200
0.00 1.00 0.00 0.2000
0.00 -1.00 0.00 0.2000
0.00 0.00 1.00 0.0400
0.00 0.00 -1.00 0.0400
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
C111 P1 C121 108.8(3) . . ?
C111 P1 C11 109.9(3) . . ?
C121 P1 C11 108.0(3) . . ?
C111 P1 P2 110.6(2) . . ?
C121 P1 P2 107.7(2) . . ?
C11 P1 P2 111.8(2) . . ?
C12 C11 C16 119.3(6) . . ?
C12 C11 P1 119.0(5) . . ?
C16 C11 P1 121.5(4) . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 119.8(6) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C11 119.6(6) . . ?
C15 C16 C46 117.4(6) . . ?
C11 C16 C46 123.1(6) . . ?
C116 C111 C112 119.8(6) . . ?
C116 C111 P1 120.5(5) . . ?
C112 C111 P1 119.5(5) . . ?
C113 C112 C111 119.4(7) . . ?
C113 C112 H11A 120.3 . . ?
C111 C112 H11A 120.3 . . ?
C114 C113 C112 120.7(7) . . ?
C114 C113 H11B 119.7 . . ?
C112 C113 H11B 119.7 . . ?
C115 C114 C113 119.7(7) . . ?
C115 C114 H11C 120.2 . . ?
C113 C114 H11C 120.2 . . ?
C114 C115 C116 121.6(7) . . ?
C114 C115 H11D 119.2 . . ?
C116 C115 H11D 119.2 . . ?
C111 C116 C115 118.8(7) . . ?
C111 C116 H11E 120.6 . . ?
C115 C116 H11E 120.6 . . ?
C122 C121 C126 120.8(7) . . ?
C122 C121 P1 118.1(5) . . ?
C126 C121 P1 121.1(6) . . ?
C121 C122 C123 118.6(8) . . ?
C121 C122 H12B 120.7 . . ?
C123 C122 H12B 120.7 . . ?
C124 C123 C122 119.2(8) . . ?
C124 C123 H12C 120.4 . . ?
C122 C123 H12C 120.4 . . ?
C125 C124 C123 122.0(8) . . ?
C125 C124 H12D 119.0 . . ?
C123 C124 H12D 119.0 . . ?
C124 C125 C126 119.8(8) . . ?
C124 C125 H12E 120.1 . . ?
C126 C125 H12E 120.1 . . ?
C125 C126 C121 119.5(8) . . ?
C125 C126 H12F 120.2 . . ?
C121 C126 H12F 120.2 . . ?
C21 P2 P3 99.8(2) . . ?
C21 P2 P1 101.4(2) . . ?
P3 P2 P1 91.24(8) . . ?
C22 C21 P2 110.5(5) . . ?
C22 C21 H21A 109.6 . . ?
P2 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
P2 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
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 . . ?
C31 P3 P4 102.8(2) . . ?
C31 P3 P2 102.5(2) . . ?
P4 P3 P2 94.47(9) . . ?
C32 C31 P3 109.8(5) . . ?
C32 C31 H31A 109.7 . . ?
P3 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
P3 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C411 P4 C421 109.6(3) . . ?
C411 P4 C41 109.5(3) . . ?
C421 P4 C41 108.1(3) . . ?
C411 P4 P3 106.1(2) . . ?
C421 P4 P3 111.8(2) . . ?
C41 P4 P3 111.7(2) . . ?
C42 C41 C46 119.9(6) . . ?
C42 C41 P4 118.6(5) . . ?
C46 C41 P4 121.4(5) . . ?
C43 C42 C41 120.3(6) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 119.9(6) . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C44 C45 C46 121.5(6) . . ?
C44 C45 H45A 119.2 . . ?
C46 C45 H45A 119.2 . . ?
C45 C46 C41 118.2(6) . . ?
C45 C46 C16 119.6(6) . . ?
C41 C46 C16 122.1(6) . . ?
C416 C411 C412 119.1(6) . . ?
C416 C411 P4 119.7(5) . . ?
C412 C411 P4 121.2(5) . . ?
C413 C412 C411 119.7(6) . . ?
C413 C412 H41A 120.1 . . ?
C411 C412 H41A 120.1 . . ?
C414 C413 C412 121.1(6) . . ?
C414 C413 H41B 119.4 . . ?
C412 C413 H41B 119.4 . . ?
C413 C414 C415 119.6(6) . . ?
C413 C414 H41C 120.2 . . ?
C415 C414 H41C 120.2 . . ?
C416 C415 C414 120.0(6) . . ?
C416 C415 H41D 120.0 . . ?
C414 C415 H41D 120.0 . . ?
C415 C416 C411 120.4(6) . . ?
C415 C416 H41E 119.8 . . ?
C411 C416 H41E 119.8 . . ?
C426 C421 C422 120.3(6) . . ?
C426 C421 P4 119.5(5) . . ?
C422 C421 P4 120.2(5) . . ?
C423 C422 C421 119.2(6) . . ?
C423 C422 H42B 120.4 . . ?
C421 C422 H42B 120.4 . . ?
C424 C423 C422 120.2(6) . . ?
C424 C423 H42C 119.9 . . ?
C422 C423 H42C 119.9 . . ?
C425 C424 C423 120.6(6) . . ?
C425 C424 H42D 119.7 . . ?
C423 C424 H42D 119.7 . . ?
C424 C425 C426 120.2(6) . . ?
C424 C425 H42E 119.9 . . ?
C426 C425 H42E 119.9 . . ?
C425 C426 C421 119.5(6) . . ?
C425 C426 H42F 120.2 . . ?
C421 C426 H42F 120.2 . . ?
Cl3 Sn1 Cl3 180.00(7) . 2_776 ?
Cl3 Sn1 Cl1 91.36(5) . . ?
Cl3 Sn1 Cl1 88.64(5) 2_776 . ?
Cl3 Sn1 Cl1 88.64(5) . 2_776 ?
Cl3 Sn1 Cl1 91.36(5) 2_776 2_776 ?
Cl1 Sn1 Cl1 180.000(1) . 2_776 ?
Cl3 Sn1 Cl2 89.69(5) . 2_776 ?
Cl3 Sn1 Cl2 90.31(5) 2_776 2_776 ?
Cl1 Sn1 Cl2 89.79(5) . 2_776 ?
Cl1 Sn1 Cl2 90.21(5) 2_776 2_776 ?
Cl3 Sn1 Cl2 90.31(5) . . ?
Cl3 Sn1 Cl2 89.69(5) 2_776 . ?
Cl1 Sn1 Cl2 90.21(5) . . ?
Cl1 Sn1 Cl2 89.79(5) 2_776 . ?
Cl2 Sn1 Cl2 180.000(1) 2_776 . ?
Cl6 Sn2 Cl5 117.23(9) . . ?
Cl6 Sn2 Cl4 117.16(10) . . ?
Cl5 Sn2 Cl4 125.55(9) . . ?
Cl6 Sn2 Cl7 92.76(8) . . ?
Cl5 Sn2 Cl7 91.16(7) . . ?
Cl4 Sn2 Cl7 88.75(7) . . ?
Cl6 Sn2 Cl8 90.05(9) . . ?
Cl5 Sn2 Cl8 90.21(8) . . ?
Cl4 Sn2 Cl8 87.30(8) . . ?
Cl7 Sn2 Cl8 175.89(8) . . ?
Cl13 C1S Cl11 110.6(5) . . ?
Cl13 C1S Cl12 108.9(4) . . ?
Cl11 C1S Cl12 111.3(5) . . ?
Cl13 C1S H1SA 108.7 . . ?
Cl11 C1S H1SA 108.7 . . ?
Cl12 C1S H1SA 108.7 . . ?
Cl23 C2S Cl22 110.4(4) . . ?
Cl23 C2S Cl21 109.8(5) . . ?
Cl22 C2S Cl21 110.9(5) . . ?
Cl23 C2S H2SA 108.6 . . ?
Cl22 C2S H2SA 108.6 . . ?
Cl21 C2S H2SA 108.6 . . ?
Cl32 C3S Cl33 110.3(6) . . ?
Cl32 C3S Cl31 109.2(5) . . ?
Cl33 C3S Cl31 108.4(6) . . ?
Cl32 C3S H3SA 109.7 . . ?
Cl33 C3S H3SA 109.6 . . ?
Cl31 C3S H3SA 109.7 . . ?
Cl42 C4S Cl43 113.0(5) . . ?
Cl42 C4S Cl41 110.7(5) . . ?
Cl43 C4S Cl41 109.1(6) . . ?
Cl42 C4S H4SA 108.0 . . ?
Cl43 C4S H4SA 108.0 . . ?
Cl41 C4S H4SA 108.0 . . ?
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
P1 C111 1.791(7) . ?
P1 C121 1.799(7) . ?
P1 C11 1.822(6) . ?
P1 P2 2.235(2) . ?
C11 C12 1.397(8) . ?
C11 C16 1.400(9) . ?
C12 C13 1.382(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.374(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.392(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(9) . ?
C15 H15A 0.9500 . ?
C16 C46 1.497(9) . ?
C111 C116 1.387(9) . ?
C111 C112 1.413(9) . ?
C112 C113 1.385(10) . ?
C112 H11A 0.9500 . ?
C113 C114 1.378(11) . ?
C113 H11B 0.9500 . ?
C114 C115 1.370(11) . ?
C114 H11C 0.9500 . ?
C115 C116 1.397(10) . ?
C115 H11D 0.9500 . ?
C116 H11E 0.9500 . ?
C121 C122 1.382(10) . ?
C121 C126 1.390(10) . ?
C122 C123 1.408(10) . ?
C122 H12B 0.9500 . ?
C123 C124 1.378(13) . ?
C123 H12C 0.9500 . ?
C124 C125 1.346(14) . ?
C124 H12D 0.9500 . ?
C125 C126 1.387(10) . ?
C125 H12E 0.9500 . ?
C126 H12F 0.9500 . ?
P2 C21 1.854(7) . ?
P2 P3 2.223(2) . ?
C21 C22 1.534(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
P3 C31 1.853(7) . ?
P3 P4 2.218(2) . ?
C31 C32 1.531(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
P4 C411 1.795(6) . ?
P4 C421 1.799(6) . ?
P4 C41 1.822(6) . ?
C41 C42 1.400(9) . ?
C41 C46 1.401(9) . ?
C42 C43 1.386(9) . ?
C42 H42A 0.9500 . ?
C43 C44 1.377(10) . ?
C43 H43A 0.9500 . ?
C44 C45 1.379(9) . ?
C44 H44A 0.9500 . ?
C45 C46 1.399(9) . ?
C45 H45A 0.9500 . ?
C411 C416 1.392(9) . ?
C411 C412 1.395(8) . ?
C412 C413 1.388(9) . ?
C412 H41A 0.9500 . ?
C413 C414 1.351(10) . ?
C413 H41B 0.9500 . ?
C414 C415 1.410(10) . ?
C414 H41C 0.9500 . ?
C415 C416 1.371(9) . ?
C415 H41D 0.9500 . ?
C416 H41E 0.9500 . ?
C421 C426 1.391(9) . ?
C421 C422 1.395(9) . ?
C422 C423 1.385(9) . ?
C422 H42B 0.9500 . ?
C423 C424 1.384(10) . ?
C423 H42C 0.9500 . ?
C424 C425 1.371(10) . ?
C424 H42D 0.9500 . ?
C425 C426 1.387(9) . ?
C425 H42E 0.9500 . ?
C426 H42F 0.9500 . ?
Sn1 Cl3 2.4224(14) . ?
Sn1 Cl3 2.4224(14) 2_776 ?
Sn1 Cl1 2.4312(15) . ?
Sn1 Cl1 2.4312(15) 2_776 ?
Sn1 Cl2 2.4365(16) 2_776 ?
Sn1 Cl2 2.4365(16) . ?
Sn2 Cl6 2.321(2) . ?
Sn2 Cl5 2.329(2) . ?
Sn2 Cl4 2.339(2) . ?
Sn2 Cl7 2.394(2) . ?
Sn2 Cl8 2.422(2) . ?
C1S Cl13 1.742(9) . ?
C1S Cl11 1.746(9) . ?
C1S Cl12 1.761(8) . ?
C1S H1SA 1.0000 . ?
C2S Cl23 1.742(9) . ?
C2S Cl22 1.743(9) . ?
C2S Cl21 1.758(8) . ?
C2S H2SA 1.0000 . ?
C3S Cl32 1.684(13) . ?
C3S Cl33 1.759(9) . ?
C3S Cl31 1.778(12) . ?
C3S H3SA 1.0000 . ?
C4S Cl42 1.737(10) . ?
C4S Cl43 1.738(9) . ?
C4S Cl41 1.739(9) . ?
C4S H4SA 1.0000 . ?
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
C111 P1 C11 C12 -1.8(6) . . . . ?
C121 P1 C11 C12 -120.4(5) . . . . ?
P2 P1 C11 C12 121.3(5) . . . . ?
C111 P1 C11 C16 173.3(5) . . . . ?
C121 P1 C11 C16 54.8(6) . . . . ?
P2 P1 C11 C16 -63.5(5) . . . . ?
C16 C11 C12 C13 -0.9(9) . . . . ?
P1 C11 C12 C13 174.3(5) . . . . ?
C11 C12 C13 C14 -1.7(10) . . . . ?
C12 C13 C14 C15 1.3(10) . . . . ?
C13 C14 C15 C16 1.7(10) . . . . ?
C14 C15 C16 C11 -4.3(9) . . . . ?
C14 C15 C16 C46 175.5(6) . . . . ?
C12 C11 C16 C15 3.9(9) . . . . ?
P1 C11 C16 C15 -171.3(5) . . . . ?
C12 C11 C16 C46 -175.9(6) . . . . ?
P1 C11 C16 C46 9.0(8) . . . . ?
C121 P1 C111 C116 -6.3(6) . . . . ?
C11 P1 C111 C116 -124.4(5) . . . . ?
P2 P1 C111 C116 111.8(5) . . . . ?
C121 P1 C111 C112 178.7(5) . . . . ?
C11 P1 C111 C112 60.6(6) . . . . ?
P2 P1 C111 C112 -63.2(5) . . . . ?
C116 C111 C112 C113 0.9(10) . . . . ?
P1 C111 C112 C113 176.0(5) . . . . ?
C111 C112 C113 C114 -0.9(10) . . . . ?
C112 C113 C114 C115 1.3(11) . . . . ?
C113 C114 C115 C116 -1.8(11) . . . . ?
C112 C111 C116 C115 -1.4(10) . . . . ?
P1 C111 C116 C115 -176.4(5) . . . . ?
C114 C115 C116 C111 1.9(11) . . . . ?
C111 P1 C121 C122 -65.3(6) . . . . ?
C11 P1 C121 C122 54.0(6) . . . . ?
P2 P1 C121 C122 174.8(5) . . . . ?
C111 P1 C121 C126 117.2(6) . . . . ?
C11 P1 C121 C126 -123.6(6) . . . . ?
P2 P1 C121 C126 -2.7(6) . . . . ?
C126 C121 C122 C123 -1.9(11) . . . . ?
P1 C121 C122 C123 -179.5(5) . . . . ?
C121 C122 C123 C124 1.6(11) . . . . ?
C122 C123 C124 C125 0.6(13) . . . . ?
C123 C124 C125 C126 -2.4(13) . . . . ?
C124 C125 C126 C121 2.1(12) . . . . ?
C122 C121 C126 C125 0.1(11) . . . . ?
P1 C121 C126 C125 177.6(6) . . . . ?
C111 P1 P2 C21 -10.2(3) . . . . ?
C121 P1 P2 C21 108.5(3) . . . . ?
C11 P1 P2 C21 -133.0(3) . . . . ?
C111 P1 P2 P3 90.0(2) . . . . ?
C121 P1 P2 P3 -151.2(2) . . . . ?
C11 P1 P2 P3 -32.8(2) . . . . ?
P3 P2 C21 C22 -169.3(4) . . . . ?
P1 P2 C21 C22 -76.0(5) . . . . ?
C21 P2 P3 C31 -55.8(3) . . . . ?
P1 P2 P3 C31 -157.6(2) . . . . ?
C21 P2 P3 P4 -160.0(2) . . . . ?
P1 P2 P3 P4 98.17(9) . . . . ?
P4 P3 C31 C32 -70.6(5) . . . . ?
P2 P3 C31 C32 -168.3(4) . . . . ?
C31 P3 P4 C411 108.2(3) . . . . ?
P2 P3 P4 C411 -147.9(2) . . . . ?
C31 P3 P4 C421 -11.2(3) . . . . ?
P2 P3 P4 C421 92.7(2) . . . . ?
C31 P3 P4 C41 -132.6(3) . . . . ?
P2 P3 P4 C41 -28.6(2) . . . . ?
C411 P4 C41 C42 -122.3(6) . . . . ?
C421 P4 C41 C42 -3.0(6) . . . . ?
P3 P4 C41 C42 120.4(5) . . . . ?
C411 P4 C41 C46 54.2(6) . . . . ?
C421 P4 C41 C46 173.5(5) . . . . ?
P3 P4 C41 C46 -63.0(6) . . . . ?
C46 C41 C42 C43 0.3(10) . . . . ?
P4 C41 C42 C43 176.9(6) . . . . ?
C41 C42 C43 C44 -0.8(11) . . . . ?
C42 C43 C44 C45 -0.8(11) . . . . ?
C43 C44 C45 C46 3.0(11) . . . . ?
C44 C45 C46 C41 -3.5(10) . . . . ?
C44 C45 C46 C16 -179.8(6) . . . . ?
C42 C41 C46 C45 1.8(10) . . . . ?
P4 C41 C46 C45 -174.7(5) . . . . ?
C42 C41 C46 C16 178.0(6) . . . . ?
P4 C41 C46 C16 1.5(9) . . . . ?
C15 C16 C46 C45 78.3(8) . . . . ?
C11 C16 C46 C45 -101.9(7) . . . . ?
C15 C16 C46 C41 -97.9(7) . . . . ?
C11 C16 C46 C41 81.9(8) . . . . ?
C421 P4 C411 C416 -69.0(5) . . . . ?
C41 P4 C411 C416 49.4(6) . . . . ?
P3 P4 C411 C416 170.1(4) . . . . ?
C421 P4 C411 C412 112.2(5) . . . . ?
C41 P4 C411 C412 -129.4(5) . . . . ?
P3 P4 C411 C412 -8.7(5) . . . . ?
C416 C411 C412 C413 0.0(9) . . . . ?
P4 C411 C412 C413 178.8(5) . . . . ?
C411 C412 C413 C414 -0.4(10) . . . . ?
C412 C413 C414 C415 0.5(11) . . . . ?
C413 C414 C415 C416 -0.2(11) . . . . ?
C414 C415 C416 C411 -0.3(10) . . . . ?
C412 C411 C416 C415 0.4(9) . . . . ?
P4 C411 C416 C415 -178.4(5) . . . . ?
C411 P4 C421 C426 -175.3(5) . . . . ?
C41 P4 C421 C426 65.5(6) . . . . ?
P3 P4 C421 C426 -57.9(6) . . . . ?
C411 P4 C421 C422 3.4(6) . . . . ?
C41 P4 C421 C422 -115.9(6) . . . . ?
P3 P4 C421 C422 120.8(5) . . . . ?
C426 C421 C422 C423 -2.3(10) . . . . ?
P4 C421 C422 C423 179.0(5) . . . . ?
C421 C422 C423 C424 1.2(10) . . . . ?
C422 C423 C424 C425 -0.2(11) . . . . ?
C423 C424 C425 C426 0.1(11) . . . . ?
C424 C425 C426 C421 -1.2(11) . . . . ?
C422 C421 C426 C425 2.3(10) . . . . ?
P4 C421 C426 C425 -179.0(5) . . . . ?
