#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/51/4075118.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_4075118
loop_
_publ_author_name
'Fischer, Jan'
'Schürmann, Markus'
'Mehring, Michael'
'Zachwieja, Uwe'
'Jurkschat, Klaus'
_publ_section_title
;
 The First O,C,S-Coordinating Pincer-Type Ligand and Its Application to
 the Synthesis of a Triorganotin Cation Stabilized by Two Different Donor
 Atoms†
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2886
_journal_paper_doi               10.1021/om0600590
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C46 H50 O3 P2 S Sn, 0.6 C H2 Cl2'
_chemical_formula_sum            'C46.6 H51.2 Cl1.2 O3 P2 S Sn'
_chemical_formula_weight         914.51
_chemical_melting_point          387
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.043(3)
_cell_angle_beta                 92.551(4)
_cell_angle_gamma                104.670(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3286(9)
_cell_length_b                   13.3439(8)
_cell_length_c                   15.2367(8)
_cell_measurement_reflns_used    29671
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.94
_cell_volume                     2202.2(2)
_computing_cell_refinement
;
DENZO & SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO & SCALEPACK
;
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material
;
SHELXL97
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
;
 4 sets at different κ-angles and 540 frames via ω-rotation 
(Δ/ω=1°) at two times 10s per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.2147
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29671
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;?  
 ? 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.775
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         9851
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.775
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0455
_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)+(0.0185P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                4851
_reflns_number_total             9851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0600590si20060324_060705.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C46.60 H51.20 Cl1.20 O3 P2 S Sn'
_cod_database_code               4075118
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
Sn1 Sn -0.17447(2) 0.25643(2) 0.207118(17) 0.02649(8) Uani 1 1 d . . .
S1 S 0.04339(9) 0.50685(7) 0.25234(6) 0.0339(3) Uani 1 1 d . . .
P1 P 0.11406(8) 0.38960(7) 0.18342(6) 0.0254(3) Uani 1 1 d . . .
P2 P -0.13536(9) 0.09357(7) 0.33573(6) 0.0281(3) Uani 1 1 d . . .
O2 O -0.22708(19) 0.14618(17) 0.34112(14) 0.0301(6) Uani 1 1 d . . .
O2' O -0.16441(19) -0.03718(16) 0.26883(14) 0.0281(6) Uani 1 1 d . B .
O2" O -0.0878(2) 0.09911(17) 0.43573(14) 0.0317(7) Uani 1 1 d . . .
C1 C -0.0130(3) 0.2315(2) 0.2477(2) 0.0231(9) Uani 1 1 d . . .
C2 C 0.0949(3) 0.2821(2) 0.2307(2) 0.0210(9) Uani 1 1 d . . .
C3 C 0.1922(3) 0.2550(3) 0.2541(2) 0.0248(9) Uani 1 1 d . . .
H3 H 0.2612 0.2900 0.2413 0.030 Uiso 1 1 calc R . .
C4 C 0.1901(3) 0.1786(3) 0.2955(2) 0.0230(9) Uani 1 1 d . . .
C5 C 0.0850(3) 0.1309(3) 0.3135(2) 0.0249(9) Uani 1 1 d . . .
H5 H 0.0800 0.0795 0.3415 0.030 Uiso 1 1 calc R . .
C6 C -0.0143(3) 0.1553(2) 0.2923(2) 0.0223(9) Uani 1 1 d . . .
C7 C 0.2962(3) 0.1501(3) 0.3219(2) 0.0272(9) Uani 1 1 d . . .
C8 C 0.2835(3) 0.0249(3) 0.2564(2) 0.0408(11) Uani 1 1 d . . .
H8A H 0.2769 0.0143 0.1901 0.061 Uiso 1 1 calc R . .
H8B H 0.2167 -0.0231 0.2655 0.061 Uiso 1 1 calc R . .
H8C H 0.3490 0.0054 0.2726 0.061 Uiso 1 1 calc R . .
C9 C 0.4038(3) 0.2248(3) 0.3088(2) 0.0391(11) Uani 1 1 d . . .
H9A H 0.4125 0.3032 0.3496 0.059 Uiso 1 1 calc R . .
H9B H 0.3989 0.2142 0.2425 0.059 Uiso 1 1 calc R . .
H9C H 0.4681 0.2041 0.3260 0.059 Uiso 1 1 calc R . .
C10 C 0.3075(3) 0.1667(3) 0.4274(2) 0.0399(11) Uani 1 1 d . . .
H10A H 0.3161 0.2449 0.4686 0.060 Uiso 1 1 calc R . .
H10B H 0.3730 0.1465 0.4430 0.060 Uiso 1 1 calc R . .
H10C H 0.2407 0.1189 0.4368 0.060 Uiso 1 1 calc R . .
C11 C 0.0630(3) 0.3115(3) 0.0550(2) 0.0246(9) Uani 1 1 d . . .
C12 C 0.0472(3) 0.1947(3) 0.0086(2) 0.0299(10) Uani 1 1 d . . .
H12 H 0.0576 0.1543 0.0444 0.036 Uiso 1 1 calc R . .
C13 C 0.0159(3) 0.1386(3) -0.0907(2) 0.0362(11) Uani 1 1 d . . .
H13 H 0.0060 0.0607 -0.1215 0.043 Uiso 1 1 calc R . .
C14 C -0.0003(3) 0.1976(3) -0.1434(2) 0.0402(11) Uani 1 1 d . . .
H14 H -0.0214 0.1592 -0.2101 0.048 Uiso 1 1 calc R . .
C15 C 0.0142(3) 0.3139(3) -0.0990(2) 0.0349(10) Uani 1 1 d . . .
H15 H 0.0027 0.3535 -0.1352 0.042 Uiso 1 1 calc R . .
C16 C 0.0463(3) 0.3701(3) 0.0009(2) 0.0316(10) Uani 1 1 d . . .
H16 H 0.0565 0.4481 0.0316 0.038 Uiso 1 1 calc R . .
C21 C 0.2656(3) 0.4464(3) 0.1926(2) 0.0269(9) Uani 1 1 d . . .
C22 C 0.3256(3) 0.4005(3) 0.1191(3) 0.0327(10) Uani 1 1 d . . .
H22 H 0.2861 0.3404 0.0614 0.039 Uiso 1 1 calc R . .
C23 C 0.4417(4) 0.4419(3) 0.1299(3) 0.0444(11) Uani 1 1 d . . .
H23 H 0.4802 0.4097 0.0803 0.053 Uiso 1 1 calc R . .
C24 C 0.5004(4) 0.5315(3) 0.2147(3) 0.0516(12) Uani 1 1 d . . .
H24 H 0.5790 0.5593 0.2229 0.062 Uiso 1 1 calc R . .
C25 C 0.4429(4) 0.5800(3) 0.2873(3) 0.0527(13) Uani 1 1 d . . .
H25 H 0.4831 0.6414 0.3440 0.063 Uiso 1 1 calc R . .
C26 C 0.3273(4) 0.5391(3) 0.2773(3) 0.0401(11) Uani 1 1 d . . .
H26 H 0.2895 0.5731 0.3270 0.048 Uiso 1 1 calc R . .
C31 C -0.2726(3) -0.1175(3) 0.2630(3) 0.0420(11) Uani 1 1 d . . .
H31 H -0.3293 -0.0787 0.2597 0.050 Uiso 1 1 calc R A 1
C32 C -0.2965(4) -0.2152(3) 0.1676(2) 0.0625(14) Uani 1 1 d . B .
H32A H -0.2992 -0.1887 0.1176 0.094 Uiso 1 1 calc R . .
H32B H -0.3683 -0.2687 0.1613 0.094 Uiso 1 1 calc R . .
H32C H -0.2377 -0.2516 0.1619 0.094 Uiso 1 1 calc R . .
C33 C -0.2895(7) -0.1432(8) 0.3449(7) 0.055(3) Uani 0.60 1 d P B 1
H33A H -0.2718 -0.0735 0.4024 0.083 Uiso 0.60 1 calc PR B 1
H33B H -0.2407 -0.1872 0.3499 0.083 Uiso 0.60 1 calc PR B 1
H33C H -0.3673 -0.1860 0.3374 0.083 Uiso 0.60 1 calc PR B 1
C33' C -0.2323(13) -0.1700(14) 0.3347(12) 0.089(7) Uani 0.40 1 d P B 2
H33D H -0.2135 -0.1127 0.4000 0.134 Uiso 0.40 1 calc PR B 2
H33E H -0.1668 -0.1944 0.3156 0.134 Uiso 0.40 1 calc PR B 2
H33F H -0.2928 -0.2339 0.3308 0.134 Uiso 0.40 1 calc PR B 2
C34 C -0.0728(3) 0.2007(3) 0.5273(2) 0.0367(11) Uani 1 1 d . . .
H34 H -0.1229 0.2444 0.5199 0.044 Uiso 1 1 calc R . .
C35 C -0.1069(4) 0.1571(3) 0.6007(3) 0.0822(18) Uani 1 1 d . . .
H35A H -0.1853 0.1124 0.5823 0.123 Uiso 1 1 calc R . .
H35B H -0.0968 0.2201 0.6623 0.123 Uiso 1 1 calc R . .
H35C H -0.0607 0.1107 0.6051 0.123 Uiso 1 1 calc R . .
C36 C 0.0475(4) 0.2726(3) 0.5510(3) 0.0760(16) Uani 1 1 d . . .
H36A H 0.0647 0.2988 0.5014 0.114 Uiso 1 1 calc R . .
H36B H 0.0966 0.2286 0.5550 0.114 Uiso 1 1 calc R . .
H36C H 0.0588 0.3370 0.6118 0.114 Uiso 1 1 calc R . .
C41 C -0.2227(3) 0.3694(3) 0.3323(2) 0.0266(9) Uani 1 1 d . . .
C42 C -0.1564(3) 0.4122(3) 0.4221(2) 0.0324(10) Uani 1 1 d . . .
H42 H -0.0897 0.3929 0.4268 0.039 Uiso 1 1 calc R . .
C43 C -0.1867(3) 0.4829(3) 0.5048(2) 0.0396(11) Uani 1 1 d . . .
H43 H -0.1414 0.5097 0.5644 0.047 Uiso 1 1 calc R . .
C44 C -0.2841(4) 0.5136(3) 0.4984(3) 0.0418(11) Uani 1 1 d . . .
H44 H -0.3051 0.5610 0.5539 0.050 Uiso 1 1 calc R . .
C45 C -0.3503(3) 0.4739(3) 0.4101(2) 0.0373(11) Uani 1 1 d . . .
H45 H -0.4159 0.4953 0.4056 0.045 Uiso 1 1 calc R . .
C46 C -0.3197(3) 0.4019(3) 0.3274(2) 0.0303(10) Uani 1 1 d . . .
H46 H -0.3652 0.3754 0.2679 0.036 Uiso 1 1 calc R . .
C51 C -0.2850(3) 0.0851(3) 0.1289(2) 0.0259(9) Uani 1 1 d . . .
C53 C -0.4716(3) -0.0504(3) 0.0849(3) 0.0490(12) Uani 1 1 d . . .
H53A H -0.5456 -0.0695 0.0969 0.059 Uiso 1 1 calc R . .
C52 C -0.3957(3) 0.0533(3) 0.1441(2) 0.0358(10) Uani 1 1 d . . .
H52 H -0.4196 0.1034 0.1959 0.043 Uiso 1 1 calc R . .
C54 C -0.4380(4) -0.1251(3) 0.0085(3) 0.0494(13) Uani 1 1 d . . .
H54 H -0.4893 -0.1948 -0.0321 0.059 Uiso 1 1 calc R . .
C55 C -0.3287(4) -0.0971(3) -0.0080(2) 0.0442(12) Uani 1 1 d . . .
H55 H -0.3056 -0.1486 -0.0593 0.053 Uiso 1 1 calc R . .
C56 C -0.2524(3) 0.0069(3) 0.0508(2) 0.0346(10) Uani 1 1 d . . .
H56 H -0.1785 0.0250 0.0383 0.041 Uiso 1 1 calc R . .
C61 C -0.2071(3) 0.3141(3) 0.0971(2) 0.0275(9) Uani 1 1 d . . .
C62 C -0.2318(3) 0.2413(3) -0.0007(2) 0.0288(10) Uani 1 1 d . . .
H62 H -0.2211 0.1697 -0.0201 0.035 Uiso 1 1 calc R . .
C63 C -0.2716(3) 0.2712(3) -0.0699(2) 0.0351(10) Uani 1 1 d . . .
H63 H -0.2868 0.2202 -0.1347 0.042 Uiso 1 1 calc R . .
C64 C -0.2890(3) 0.3763(3) -0.0435(2) 0.0367(11) Uani 1 1 d . . .
H64 H -0.3160 0.3967 -0.0900 0.044 Uiso 1 1 calc R . .
C65 C -0.2661(3) 0.4507(3) 0.0525(3) 0.0374(10) Uani 1 1 d . . .
H65 H -0.2789 0.5214 0.0708 0.045 Uiso 1 1 calc R . .
C66 C -0.2244(3) 0.4217(3) 0.1220(2) 0.0307(10) Uani 1 1 d . . .
H66 H -0.2074 0.4741 0.1863 0.037 Uiso 1 1 calc R . .
C71 C 0.5233(5) 0.0408(6) 0.53202(18) 0.117(2) Uiso 0.30 1 d PD . 1
Cl1 Cl 0.5442(9) 0.0218(9) 0.4137(4) 0.117(2) Uiso 0.15 1 d PD . 1
Cl1' Cl 0.5975(8) 0.1576(6) 0.6396(5) 0.117(2) Uiso 0.15 1 d PD . 1
Cl2 Cl 0.4262(8) -0.0865(7) 0.5223(8) 0.117(2) Uiso 0.15 1 d PD . 1
Cl2' Cl 0.6072(10) 0.1463(10) 0.5494(8) 0.117(2) Uiso 0.15 1 d P . 1
C81 C 0.5535(5) 0.0559(4) 0.47275(16) 0.136(2) Uiso 0.30 1 d PD . 2
Cl3 Cl 0.4710(8) -0.0786(5) 0.3859(7) 0.136(2) Uiso 0.15 1 d PD . 2
Cl3' Cl 0.5071(9) 0.0357(9) 0.5739(5) 0.136(2) Uiso 0.15 1 d PD . 2
Cl4 Cl 0.6384(9) 0.1935(5) 0.4944(8) 0.136(2) Uiso 0.15 1 d PD C 2
Cl4' Cl 0.5627(10) 0.0496(9) 0.3559(3) 0.136(2) Uiso 0.15 1 d PD . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
S S 0.1246 0.1234 '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_
_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
C41 Sn1 C51 119.08(14) . .
C41 Sn1 C61 104.11(12) . .
C51 Sn1 C61 95.49(12) . .
C41 Sn1 C1 109.68(12) . .
C51 Sn1 C1 103.52(12) . .
C61 Sn1 C1 125.46(13) . .
C41 Sn1 O2 70.65(10) . .
C51 Sn1 O2 70.18(9) . .
C61 Sn1 O2 157.67(10) . .
C1 Sn1 O2 75.71(10) . .
C41 Sn1 S1 81.42(9) . .
C51 Sn1 S1 158.61(9) . .
C61 Sn1 S1 71.95(9) . .
C1 Sn1 S1 72.31(9) . .
O2 Sn1 S1 126.65(4) . .
P1 S1 Sn1 78.28(4) . .
C21 P1 C11 104.56(16) . .
C21 P1 C2 105.90(16) . .
C11 P1 C2 105.23(14) . .
C21 P1 S1 112.53(11) . .
C11 P1 S1 115.88(12) . .
C2 P1 S1 111.90(11) . .
O2 P2 O2' 117.24(13) . .
O2 P2 O2" 113.40(13) . .
O2' P2 O2" 101.78(12) . .
O2 P2 C6 114.14(15) . .
O2' P2 C6 102.86(13) . .
O2" P2 C6 105.93(14) . .
P2 O2 Sn1 101.27(11) . .
C31 O2' P2 121.6(2) . .
C34 O2" P2 121.9(2) . .
C2 C1 C6 115.3(3) . .
C2 C1 Sn1 125.8(2) . .
C6 C1 Sn1 118.8(3) . .
C3 C2 C1 121.4(3) . .
C3 C2 P1 117.4(3) . .
C1 C2 P1 121.1(3) . .
C4 C3 C2 123.1(3) . .
C5 C4 C3 115.3(3) . .
C5 C4 C7 121.6(3) . .
C3 C4 C7 123.1(3) . .
C4 C5 C6 124.0(3) . .
C5 C6 C1 120.9(3) . .
C5 C6 P2 114.4(3) . .
C1 C6 P2 124.5(3) . .
C9 C7 C10 108.3(3) . .
C9 C7 C4 112.2(3) . .
C10 C7 C4 109.9(3) . .
C9 C7 C8 108.9(3) . .
C10 C7 C8 109.2(3) . .
C4 C7 C8 108.4(3) . .
C16 C11 C12 119.2(3) . .
C16 C11 P1 119.2(2) . .
C12 C11 P1 121.4(3) . .
C13 C12 C11 120.2(3) . .
C14 C13 C12 120.0(3) . .
C13 C14 C15 121.0(3) . .
C14 C15 C16 118.7(3) . .
C11 C16 C15 120.8(3) . .
C22 C21 C26 117.7(3) . .
C22 C21 P1 122.8(3) . .
C26 C21 P1 119.5(3) . .
C23 C22 C21 121.5(3) . .
C22 C23 C24 119.5(4) . .
C25 C24 C23 120.1(4) . .
C26 C25 C24 120.8(4) . .
C25 C26 C21 120.3(4) . .
C33 C31 O2' 117.1(5) . .
C33 C31 C32 116.9(5) . .
O2' C31 C32 107.8(3) . .
C33 C31 C33' 31.9(7) . .
O2' C31 C33' 99.5(6) . .
C32 C31 C33' 102.1(6) . .
O2" C34 C35 106.1(3) . .
O2" C34 C36 108.9(3) . .
C35 C34 C36 113.0(4) . .
C46 C41 C42 117.7(3) . .
C46 C41 Sn1 122.0(2) . .
C42 C41 Sn1 120.3(3) . .
C43 C42 C41 121.7(3) . .
C44 C43 C42 119.7(3) . .
C45 C44 C43 119.8(3) . .
C44 C45 C46 120.1(4) . .
C41 C46 C45 120.9(3) . .
C52 C51 C56 117.1(3) . .
C52 C51 Sn1 121.8(2) . .
C56 C51 Sn1 120.5(3) . .
C54 C53 C52 119.8(4) . .
C53 C52 C51 122.0(3) . .
C53 C54 C55 119.8(4) . .
C54 C55 C56 120.7(3) . .
C55 C56 C51 120.6(4) . .
C62 C61 C66 116.1(3) . .
C62 C61 Sn1 122.1(2) . .
C66 C61 Sn1 120.9(2) . .
C63 C62 C61 122.6(3) . .
C62 C63 C64 120.1(3) . .
C65 C64 C63 119.3(3) . .
C64 C65 C66 120.7(3) . .
C65 C66 C61 121.2(3) . .
C71 C71 Cl2 92.6(5) 2_656 2_656
C71 C71 Cl2' 137.5(7) 2_656 .
Cl2 C71 Cl2' 44.9(6) 2_656 .
C71 C71 Cl1 81.7(6) 2_656 2_656
Cl2 C71 Cl1 174.1(6) 2_656 2_656
Cl2' C71 Cl1 140.8(5) . 2_656
C71 C71 Cl1' 172.8(10) 2_656 .
Cl2 C71 Cl1' 93.0(7) 2_656 .
Cl2' C71 Cl1' 48.1(5) . .
Cl1 C71 Cl1' 92.7(5) 2_656 .
C71 C71 Cl1 59.0(5) 2_656 .
Cl2 C71 Cl1 33.7(4) 2_656 .
Cl2' C71 Cl1 78.5(5) . .
Cl1 C71 Cl1 140.7(3) 2_656 .
Cl1' C71 Cl1 126.4(6) . .
C71 C71 Cl2 47.6(6) 2_656 .
Cl2 C71 Cl2 140.2(3) 2_656 .
Cl2' C71 Cl2 174.2(6) . .
Cl1 C71 Cl2 34.1(4) 2_656 .
Cl1' C71 Cl2 126.6(6) . .
Cl1 C71 Cl2 106.6(5) . .
Cl2 Cl1 C71 86.1(6) 2_656 2_656
Cl2 Cl1 C71 46.8(7) 2_656 .
C71 Cl1 C71 39.3(3) 2_656 .
Cl2 Cl1 Cl2' 4.4(8) 2_656 .
C71 Cl1 Cl2' 83.0(4) 2_656 .
C71 Cl1 Cl2' 43.7(4) . .
Cl2 Cl1 Cl1' 133.3(8) 2_656 2_656
C71 Cl1 Cl1' 47.5(4) 2_656 2_656
C71 Cl1 Cl1' 86.8(4) . 2_656
Cl2' Cl1 Cl1' 130.5(5) . 2_656
Cl2' Cl1' C71 53.2(6) . .
Cl2' Cl1' Cl2 17.8(5) . 2_656
C71 Cl1' Cl2 35.4(4) . 2_656
Cl2' Cl1' Cl1 92.9(5) . 2_656
C71 Cl1' Cl1 39.7(3) . 2_656
Cl2 Cl1' Cl1 75.1(2) 2_656 2_656
Cl1 Cl2 Cl2' 171.5(16) 2_656 2_656
Cl1 Cl2 C71 99.5(8) 2_656 2_656
Cl2' Cl2 C71 74.4(10) 2_656 2_656
Cl1 Cl2 C71 59.8(6) 2_656 .
Cl2' Cl2 C71 114.1(10) 2_656 .
C71 Cl2 C71 39.8(3) 2_656 .
Cl1 Cl2 Cl1' 150.5(9) 2_656 2_656
Cl2' Cl2 Cl1' 22.8(8) 2_656 2_656
C71 Cl2 Cl1' 51.6(5) 2_656 2_656
C71 Cl2 Cl1' 91.2(5) . 2_656
Cl2 Cl2' Cl1' 139.3(13) 2_656 .
Cl2 Cl2' C71 60.7(8) 2_656 .
Cl1' Cl2' C71 78.7(7) . .
Cl2 Cl2' Cl1 4.1(8) 2_656 .
Cl1' Cl2' Cl1 136.3(9) . .
C71 Cl2' Cl1 57.8(4) . .
Cl3' C81 Cl4' 79.6(5) 2_656 .
Cl3' C81 Cl3' 86.4(5) 2_656 .
Cl4' C81 Cl3' 164.2(6) . .
Cl3' C81 Cl4 155.8(6) 2_656 .
Cl4' C81 Cl4 76.6(5) . .
Cl3' C81 Cl4 116.5(5) . .
Cl3' C81 Cl3 9.6(5) 2_656 .
Cl4' C81 Cl3 70.2(5) . .
Cl3' C81 Cl3 96.0(6) . .
Cl4 C81 Cl3 146.6(6) . .
Cl3' C81 Cl3 102.6(5) 2_656 2_656
Cl4' C81 Cl3 172.2(6) . 2_656
Cl3' C81 Cl3 16.2(4) . 2_656
Cl4 C81 Cl3 100.5(5) . 2_656
Cl3 C81 Cl3 112.2(4) . 2_656
Cl3' Cl3 C81 17.8(9) 2_656 .
Cl3' Cl3 Cl4' 72.4(11) 2_656 .
C81 Cl3 Cl4' 54.9(3) . .
Cl3' Cl3 C81 50.1(10) 2_656 2_656
C81 Cl3 C81 67.8(4) . 2_656
Cl4' Cl3 C81 122.2(4) . 2_656
Cl3 Cl3' C81 152.6(13) 2_656 2_656
Cl3 Cl3' C81 113.8(13) 2_656 .
C81 Cl3' C81 93.6(5) 2_656 .
Cl3 Cl3' Cl4' 89.2(12) 2_656 2_656
C81 Cl3' Cl4' 63.8(5) 2_656 2_656
C81 Cl3' Cl4' 156.3(7) . 2_656
Cl3 Cl3' Cl3' 148.4(15) 2_656 2_656
C81 Cl3' Cl3' 58.9(5) 2_656 2_656
C81 Cl3' Cl3' 34.7(3) . 2_656
Cl4' Cl3' Cl3' 122.3(8) 2_656 2_656
C81 Cl4 Cl4' 51.7(3) . .
C81 Cl4' Cl3' 36.6(3) . 2_656
C81 Cl4' Cl3 55.0(3) . .
Cl3' Cl4' Cl3 18.4(3) 2_656 .
C81 Cl4' Cl4 51.7(3) . .
Cl3' Cl4' Cl4 88.2(4) 2_656 .
Cl3 Cl4' Cl4 106.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C41 2.137(3) .
Sn1 C51 2.156(3) .
Sn1 C61 2.161(3) .
Sn1 C1 2.201(3) .
Sn1 O2 2.956(2) .
Sn1 S1 3.5131(10) .
S1 P1 1.9482(12) .
P1 C21 1.805(4) .
P1 C11 1.809(3) .
P1 C2 1.813(3) .
P2 O2 1.464(2) .
P2 O2' 1.572(2) .
P2 O2" 1.575(2) .
P2 C6 1.799(4) .
O2' C31 1.458(4) .
O2" C34 1.479(3) .
C1 C2 1.415(4) .
C1 C6 1.425(4) .
C2 C3 1.406(4) .
C3 C4 1.389(4) .
C4 C5 1.382(4) .
C4 C7 1.531(4) .
C5 C6 1.399(4) .
C7 C9 1.518(5) .
C7 C10 1.529(4) .
C7 C8 1.537(4) .
C11 C16 1.381(4) .
C11 C12 1.391(4) .
C12 C13 1.383(4) .
C13 C14 1.366(5) .
C14 C15 1.387(4) .
C15 C16 1.392(4) .
C21 C22 1.394(4) .
C21 C26 1.400(4) .
C22 C23 1.374(5) .
C23 C24 1.376(5) .
C24 C25 1.372(5) .
C25 C26 1.370(5) .
C31 C33 1.427(12) .
C31 C32 1.478(4) .
C31 C33' 1.630(18) .
C34 C35 1.481(5) .
C34 C36 1.487(5) .
C41 C46 1.381(4) .
C41 C42 1.385(4) .
C42 C43 1.381(4) .
C43 C44 1.374(5) .
C44 C45 1.373(4) .
C45 C46 1.390(4) .
C51 C52 1.381(5) .
C51 C56 1.396(4) .
C53 C54 1.365(5) .
C53 C52 1.377(5) .
C54 C55 1.366(5) .
C55 C56 1.380(4) .
C61 C62 1.391(4) .
C61 C66 1.410(4) .
C62 C63 1.375(4) .
C63 C64 1.376(4) .
C64 C65 1.374(4) .
C65 C66 1.382(4) .
C71 C71 1.127(8) 2_656
C71 Cl2 1.301(12) 2_656
C71 Cl2' 1.438(13) .
C71 Cl1 1.524(10) 2_656
C71 Cl1' 1.7596(10) .
C71 Cl1 1.7596(10) .
C71 Cl2 1.7599(10) .
Cl1 Cl2 0.989(10) 2_656
Cl1 C71 1.524(10) 2_656
Cl1 Cl2' 2.038(12) .
Cl1 Cl1' 2.382(12) 2_656
Cl1' Cl2' 1.336(13) .
Cl1' Cl2 2.243(13) 2_656
Cl1' Cl1 2.382(13) 2_656
Cl2 Cl1 0.989(10) 2_656
Cl2 Cl2' 1.054(12) 2_656
Cl2 C71 1.301(12) 2_656
Cl2 Cl1' 2.243(13) 2_656
Cl2' Cl2 1.054(12) 2_656
C81 Cl3' 1.169(11) 2_656
C81 Cl4' 1.7593(10) .
C81 Cl3' 1.7598(10) .
C81 Cl4 1.7606(10) .
C81 Cl3 1.7608(10) .
C81 Cl3 2.100(12) 2_656
Cl3 Cl3' 0.639(10) 2_656
Cl3 Cl4' 2.023(13) .
Cl3 C81 2.100(12) 2_656
Cl3' Cl3 0.639(10) 2_656
Cl3' C81 1.169(11) 2_656
Cl3' Cl4' 1.929(10) 2_656
Cl3' Cl3' 2.051(12) 2_656
Cl4 Cl4' 2.181(13) .
Cl4' Cl3' 1.929(10) 2_656
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_4
C41 Sn1 S1 P1 154.38(10) . .
C51 Sn1 S1 P1 -41.4(3) . .
C61 Sn1 S1 P1 -97.66(10) . .
C1 Sn1 S1 P1 40.44(9) . .
O2 Sn1 S1 P1 96.37(6) . .
Sn1 S1 P1 C21 -166.61(12) . .
Sn1 S1 P1 C11 73.15(13) . .
Sn1 S1 P1 C2 -47.50(12) . .
O2' P2 O2 Sn1 -99.84(12) . .
O2" P2 O2 Sn1 141.93(10) . .
C6 P2 O2 Sn1 20.49(14) . .
C41 Sn1 O2 P2 -138.02(15) . .
C51 Sn1 O2 P2 89.61(14) . .
C61 Sn1 O2 P2 142.0(2) . .
C1 Sn1 O2 P2 -20.77(11) . .
S1 Sn1 O2 P2 -75.29(10) . .
O2 P2 O2' C31 -39.4(3) . .
O2" P2 O2' C31 85.0(3) . .
C6 P2 O2' C31 -165.5(3) . .
O2 P2 O2" C34 -39.0(3) . .
O2' P2 O2" C34 -165.9(3) . .
C6 P2 O2" C34 86.9(3) . .
C41 Sn1 C1 C2 -103.7(2) . .
C51 Sn1 C1 C2 128.2(2) . .
C61 Sn1 C1 C2 21.2(3) . .
O2 Sn1 C1 C2 -166.7(2) . .
S1 Sn1 C1 C2 -30.0(2) . .
C41 Sn1 C1 C6 78.5(2) . .
C51 Sn1 C1 C6 -49.6(2) . .
C61 Sn1 C1 C6 -156.5(2) . .
O2 Sn1 C1 C6 15.54(19) . .
S1 Sn1 C1 C6 152.2(2) . .
C6 C1 C2 C3 1.9(4) . .
Sn1 C1 C2 C3 -176.0(2) . .
C6 C1 C2 P1 -175.05(19) . .
Sn1 C1 C2 P1 7.1(3) . .
C21 P1 C2 C3 -6.4(3) . .
C11 P1 C2 C3 103.9(2) . .
S1 P1 C2 C3 -129.4(2) . .
C21 P1 C2 C1 170.6(2) . .
C11 P1 C2 C1 -79.0(3) . .
S1 P1 C2 C1 47.7(2) . .
C1 C2 C3 C4 -0.4(4) . .
P1 C2 C3 C4 176.6(2) . .
C2 C3 C4 C5 -0.7(4) . .
C2 C3 C4 C7 -179.3(3) . .
C3 C4 C5 C6 0.3(4) . .
C7 C4 C5 C6 178.9(3) . .
C4 C5 C6 C1 1.3(4) . .
C4 C5 C6 P2 -173.4(2) . .
C2 C1 C6 C5 -2.3(4) . .
Sn1 C1 C6 C5 175.7(2) . .
C2 C1 C6 P2 171.8(2) . .
Sn1 C1 C6 P2 -10.2(3) . .
O2 P2 C6 C5 161.8(2) . .
O2' P2 C6 C5 -70.1(2) . .
O2" P2 C6 C5 36.3(2) . .
O2 P2 C6 C1 -12.6(3) . .
O2' P2 C6 C1 115.5(2) . .
O2" P2 C6 C1 -138.1(2) . .
C5 C4 C7 C9 -171.8(3) . .
C3 C4 C7 C9 6.7(4) . .
C5 C4 C7 C10 -51.3(4) . .
C3 C4 C7 C10 127.2(3) . .
C5 C4 C7 C8 68.0(4) . .
C3 C4 C7 C8 -113.5(3) . .
C21 P1 C11 C16 -80.8(3) . .
C2 P1 C11 C16 167.9(3) . .
S1 P1 C11 C16 43.7(3) . .
C21 P1 C11 C12 95.1(3) . .
C2 P1 C11 C12 -16.2(3) . .
S1 P1 C11 C12 -140.4(3) . .
C16 C11 C12 C13 0.6(5) . .
P1 C11 C12 C13 -175.4(3) . .
C11 C12 C13 C14 -0.5(6) . .
C12 C13 C14 C15 0.1(6) . .
C13 C14 C15 C16 0.3(6) . .
C12 C11 C16 C15 -0.2(5) . .
P1 C11 C16 C15 175.8(3) . .
C14 C15 C16 C11 -0.2(5) . .
C11 P1 C21 C22 -21.2(3) . .
C2 P1 C21 C22 89.7(3) . .
S1 P1 C21 C22 -147.8(3) . .
C11 P1 C21 C26 160.0(3) . .
C2 P1 C21 C26 -89.1(3) . .
S1 P1 C21 C26 33.4(3) . .
C26 C21 C22 C23 2.0(5) . .
P1 C21 C22 C23 -176.8(3) . .
C21 C22 C23 C24 -0.7(6) . .
C22 C23 C24 C25 -1.0(6) . .
C23 C24 C25 C26 1.1(6) . .
C24 C25 C26 C21 0.3(6) . .
C22 C21 C26 C25 -1.9(5) . .
P1 C21 C26 C25 177.0(3) . .
P2 O2' C31 C33 -71.8(6) . .
P2 O2' C31 C32 154.0(2) . .
P2 O2' C31 C33' -100.0(6) . .
P2 O2" C34 C35 141.1(3) . .
P2 O2" C34 C36 -96.9(3) . .
C51 Sn1 C41 C46 -62.6(3) . .
C61 Sn1 C41 C46 42.1(3) . .
C1 Sn1 C41 C46 178.6(3) . .
O2 Sn1 C41 C46 -115.2(3) . .
S1 Sn1 C41 C46 110.9(3) . .
C51 Sn1 C41 C42 117.3(3) . .
C61 Sn1 C41 C42 -138.1(3) . .
C1 Sn1 C41 C42 -1.6(3) . .
O2 Sn1 C41 C42 64.6(3) . .
S1 Sn1 C41 C42 -69.3(3) . .
C46 C41 C42 C43 1.6(5) . .
Sn1 C41 C42 C43 -178.3(3) . .
C41 C42 C43 C44 -1.0(6) . .
C42 C43 C44 C45 -0.1(6) . .
C43 C44 C45 C46 0.7(6) . .
C42 C41 C46 C45 -1.0(5) . .
Sn1 C41 C46 C45 178.8(3) . .
C44 C45 C46 C41 -0.1(5) . .
C41 Sn1 C51 C52 14.1(3) . .
C61 Sn1 C51 C52 -95.4(3) . .
C1 Sn1 C51 C52 136.1(3) . .
O2 Sn1 C51 C52 66.9(3) . .
S1 Sn1 C51 C52 -148.0(2) . .
C41 Sn1 C51 C56 -175.6(2) . .
C61 Sn1 C51 C56 74.9(3) . .
C1 Sn1 C51 C56 -53.6(3) . .
O2 Sn1 C51 C56 -122.7(3) . .
S1 Sn1 C51 C56 22.4(4) . .
C54 C53 C52 C51 0.0(6) . .
C56 C51 C52 C53 -0.5(5) . .
Sn1 C51 C52 C53 170.1(3) . .
C52 C53 C54 C55 0.8(6) . .
C53 C54 C55 C56 -1.1(6) . .
C54 C55 C56 C51 0.6(6) . .
C52 C51 C56 C55 0.2(5) . .
Sn1 C51 C56 C55 -170.6(3) . .
C41 Sn1 C61 C62 -153.2(3) . .
C51 Sn1 C61 C62 -31.3(3) . .
C1 Sn1 C61 C62 79.6(3) . .
O2 Sn1 C61 C62 -79.8(4) . .
S1 Sn1 C61 C62 130.9(3) . .
C41 Sn1 C61 C66 15.2(3) . .
C51 Sn1 C61 C66 137.1(3) . .
C1 Sn1 C61 C66 -112.0(3) . .
O2 Sn1 C61 C66 88.6(3) . .
S1 Sn1 C61 C66 -60.7(3) . .
C66 C61 C62 C63 -0.4(5) . .
Sn1 C61 C62 C63 168.5(3) . .
C61 C62 C63 C64 -0.4(6) . .
C62 C63 C64 C65 0.1(6) . .
C63 C64 C65 C66 1.0(6) . .
C64 C65 C66 C61 -1.8(6) . .
C62 C61 C66 C65 1.4(5) . .
Sn1 C61 C66 C65 -167.6(3) . .
C71 C71 Cl1 Cl2 177.3(16) 2_656 2_656
Cl2' C71 Cl1 Cl2 -4.4(13) . 2_656
Cl1 C71 Cl1 Cl2 177.3(16) 2_656 2_656
Cl1' C71 Cl1 Cl2 -8.3(15) . 2_656
Cl2 C71 Cl1 Cl2 178.4(9) . 2_656
Cl2 C71 Cl1 C71 -177.3(16) 2_656 2_656
Cl2' C71 Cl1 C71 178.3(11) . 2_656
Cl1 C71 Cl1 C71 0.000(2) 2_656 2_656
Cl1' C71 Cl1 C71 174.4(13) . 2_656
Cl2 C71 Cl1 C71 1.2(7) . 2_656
C71 C71 Cl1 Cl2' -178.3(11) 2_656 .
Cl2 C71 Cl1 Cl2' 4.4(13) 2_656 .
Cl1 C71 Cl1 Cl2' -178.3(11) 2_656 .
Cl1' C71 Cl1 Cl2' -3.9(8) . .
Cl2 C71 Cl1 Cl2' -177.2(9) . .
C71 C71 Cl1 Cl1' 3.3(8) 2_656 2_656
Cl2 C71 Cl1 Cl1' -173.9(14) 2_656 2_656
Cl2' C71 Cl1 Cl1' -178.3(7) . 2_656
Cl1 C71 Cl1 Cl1' 3.3(8) 2_656 2_656
Cl1' C71 Cl1 Cl1' 177.7(5) . 2_656
Cl2 C71 Cl1 Cl1' 4.5(7) . 2_656
C71 C71 Cl1' Cl2' 143(7) 2_656 .
Cl2 C71 Cl1' Cl2' 0.6(10) 2_656 .
Cl1 C71 Cl1' Cl2' -178.4(9) 2_656 .
Cl1 C71 Cl1' Cl2' 5.2(10) . .
Cl2 C71 Cl1' Cl2' 177.1(11) . .
C71 C71 Cl1' Cl2 142(7) 2_656 2_656
Cl2' C71 Cl1' Cl2 -0.6(10) . 2_656
Cl1 C71 Cl1' Cl2 -178.9(10) 2_656 2_656
Cl1 C71 Cl1' Cl2 4.6(8) . 2_656
Cl2 C71 Cl1' Cl2 176.5(9) . 2_656
C71 C71 Cl1' Cl1 -39(7) 2_656 2_656
Cl2 C71 Cl1' Cl1 178.9(10) 2_656 2_656
Cl2' C71 Cl1' Cl1 178.4(9) . 2_656
Cl1 C71 Cl1' Cl1 -176.4(9) . 2_656
Cl2 C71 Cl1' Cl1 -4.5(8) . 2_656
C71 C71 Cl2 Cl1 -177.3(16) 2_656 2_656
Cl2 C71 Cl2 Cl1 -177.3(16) 2_656 2_656
Cl2' C71 Cl2 Cl1 30(8) . 2_656
Cl1' C71 Cl2 Cl1 8.1(14) . 2_656
Cl1 C71 Cl2 Cl1 -178.7(8) . 2_656
C71 C71 Cl2 Cl2' -4.0(13) 2_656 2_656
Cl2 C71 Cl2 Cl2' -4.0(13) 2_656 2_656
Cl2' C71 Cl2 Cl2' -157(7) . 2_656
Cl1 C71 Cl2 Cl2' 173(2) 2_656 2_656
Cl1' C71 Cl2 Cl2' -178.5(11) . 2_656
Cl1 C71 Cl2 Cl2' -5.3(15) . 2_656
Cl2 C71 Cl2 C71 0.000(2) 2_656 2_656
Cl2' C71 Cl2 C71 -153(8) . 2_656
Cl1 C71 Cl2 C71 177.3(16) 2_656 2_656
Cl1' C71 Cl2 C71 -174.6(14) . 2_656
Cl1 C71 Cl2 C71 -1.4(8) . 2_656
C71 C71 Cl2 Cl1' -3.4(9) 2_656 2_656
Cl2 C71 Cl2 Cl1' -3.4(9) 2_656 2_656
Cl2' C71 Cl2 Cl1' -156(8) . 2_656
Cl1 C71 Cl2 Cl1' 173.9(13) 2_656 2_656
Cl1' C71 Cl2 Cl1' -178.0(5) . 2_656
Cl1 C71 Cl2 Cl1' -4.8(8) . 2_656
C71 Cl1' Cl2' Cl2 -1.1(18) . 2_656
Cl1 Cl1' Cl2' Cl2 -2(2) 2_656 2_656
Cl2 Cl1' Cl2' C71 1.1(18) 2_656 .
Cl1 Cl1' Cl2' C71 -1.1(6) 2_656 .
C71 Cl1' Cl2' Cl1 -5.2(10) . .
Cl2 Cl1' Cl2' Cl1 -4.1(14) 2_656 .
Cl1 Cl1' Cl2' Cl1 -6.3(15) 2_656 .
C71 C71 Cl2' Cl2 5.6(18) 2_656 2_656
Cl1 C71 Cl2' Cl2 -178.2(15) 2_656 2_656
Cl1' C71 Cl2' Cl2 179.2(14) . 2_656
Cl1 C71 Cl2' Cl2 3.4(10) . 2_656
Cl2 C71 Cl2' Cl2 155(7) . 2_656
C71 C71 Cl2' Cl1' -173.6(16) 2_656 .
Cl2 C71 Cl2' Cl1' -179.2(14) 2_656 .
Cl1 C71 Cl2' Cl1' 2.6(15) 2_656 .
Cl1 C71 Cl2' Cl1' -175.7(8) . .
Cl2 C71 Cl2' Cl1' -24(8) . .
C71 C71 Cl2' Cl1 2.1(15) 2_656 .
Cl2 C71 Cl2' Cl1 -3.4(10) 2_656 .
Cl1 C71 Cl2' Cl1 178.3(12) 2_656 .
Cl1' C71 Cl2' Cl1 175.7(8) . .
Cl2 C71 Cl2' Cl1 152(8) . .
C71 Cl1 Cl2' Cl2 -134(11) 2_656 2_656
C71 Cl1 Cl2' Cl2 -133(11) . 2_656
Cl1' Cl1 Cl2' Cl2 -131(11) 2_656 2_656
Cl2 Cl1 Cl2' Cl1' 139(11) 2_656 .
C71 Cl1 Cl2' Cl1' 5.0(14) 2_656 .
C71 Cl1 Cl2' Cl1' 6.1(12) . .
Cl1' Cl1 Cl2' Cl1' 8.3(19) 2_656 .
Cl2 Cl1 Cl2' C71 133(11) 2_656 .
C71 Cl1 Cl2' C71 -1.1(7) 2_656 .
Cl1' Cl1 Cl2' C71 2.2(9) 2_656 .
Cl4' C81 Cl3 Cl3' -170(5) . 2_656
Cl3' C81 Cl3 Cl3' 2(5) . 2_656
Cl4 C81 Cl3 Cl3' -165(5) . 2_656
Cl3 C81 Cl3 Cl3' 2(5) 2_656 2_656
Cl3' C81 Cl3 Cl4' 170(5) 2_656 .
Cl3' C81 Cl3 Cl4' 172.2(7) . .
Cl4 C81 Cl3 Cl4' 4.9(12) . .
Cl3 C81 Cl3 Cl4' 172.0(7) 2_656 .
Cl3' C81 Cl3 C81 -2(5) 2_656 2_656
Cl4' C81 Cl3 C81 -172.0(7) . 2_656
Cl3' C81 Cl3 C81 0.2(5) . 2_656
Cl4 C81 Cl3 C81 -167.1(13) . 2_656
Cl3 C81 Cl3 C81 0.0 2_656 2_656
Cl3' C81 Cl3' Cl3 -179(3) 2_656 2_656
Cl4' C81 Cl3' Cl3 -151(2) . 2_656
Cl4 C81 Cl3' Cl3 -7(2) . 2_656
Cl3 C81 Cl3' Cl3 -179.2(18) . 2_656
Cl3' C81 Cl3' C81 0.0 2_656 2_656
Cl4' C81 Cl3' C81 28(3) . 2_656
Cl4 C81 Cl3' C81 171.8(9) . 2_656
Cl3 C81 Cl3' C81 -0.4(9) . 2_656
Cl3 C81 Cl3' C81 179(3) 2_656 2_656
Cl3' C81 Cl3' Cl4' 16.6(16) 2_656 2_656
Cl4' C81 Cl3' Cl4' 44(4) . 2_656
Cl4 C81 Cl3' Cl4' -171.5(18) . 2_656
Cl3 C81 Cl3' Cl4' 16(2) . 2_656
Cl3 C81 Cl3' Cl4' -165(4) 2_656 2_656
Cl4' C81 Cl3' Cl3' 28(3) . 2_656
Cl4 C81 Cl3' Cl3' 171.8(9) . 2_656
Cl3 C81 Cl3' Cl3' -0.4(9) . 2_656
Cl3 C81 Cl3' Cl3' 179(3) 2_656 2_656
Cl3' C81 Cl4 Cl4' -11(2) 2_656 .
Cl3' C81 Cl4 Cl4' -170.6(8) . .
Cl3 C81 Cl4 Cl4' -4.8(12) . .
Cl3 C81 Cl4 Cl4' -172.6(6) 2_656 .
Cl3' C81 Cl4' Cl3' -28(3) . 2_656
Cl4 C81 Cl4' Cl3' -175.5(9) . 2_656
Cl3 C81 Cl4' Cl3' 1.7(9) . 2_656
Cl3 C81 Cl4' Cl3' -107(4) 2_656 2_656
Cl3' C81 Cl4' Cl3 -1.7(9) 2_656 .
Cl3' C81 Cl4' Cl3 -30(2) . .
Cl4 C81 Cl4' Cl3 -177.2(7) . .
Cl3 C81 Cl4' Cl3 -109(4) 2_656 .
Cl3' C81 Cl4' Cl4 175.5(9) 2_656 .
Cl3' C81 Cl4' Cl4 147(3) . .
Cl3 C81 Cl4' Cl4 177.2(7) . .
Cl3 C81 Cl4' Cl4 69(4) 2_656 .
Cl3' Cl3 Cl4' C81 3.2(16) 2_656 .
C81 Cl3 Cl4' C81 8.8(7) 2_656 .
C81 Cl3 Cl4' Cl3' -3.2(16) . 2_656
C81 Cl3 Cl4' Cl3' 5.6(14) 2_656 2_656
Cl3' Cl3 Cl4' Cl4 0.9(19) 2_656 .
C81 Cl3 Cl4' Cl4 -2.3(6) . .
C81 Cl3 Cl4' Cl4 6.5(10) 2_656 .
C81 Cl4 Cl4' Cl3' 2.7(5) . 2_656
C81 Cl4 Cl4' Cl3 2.4(6) . .
