data_global
_audit_creation_date              '2002'
_audit_creation_method            'SHELXL97 and manual editing'

#SUBMISSION DETAILS 


_publ_contact_author_name  'Rǔžička, Aleš' 
_publ_contact_author_address 
;            'Rǔžička, Aleš' 
              Department of General and Inorganic Chemistry
              Faculty of Chemical Technology
              University of Pardubice
              nám.  Čs. legií  565
              532 09 Pardubice
              Czech Republic
;
_publ_contact_author_email ales.ruzicka@upce.cz 
_publ_contact_author_fax   ? 
_publ_contact_author_phone  ? 

_publ_contact_letter
;
  
Please consider this CIF file of two structures for deposit  
into the Cambridge  Structure Database. 

   Thank you very much

   Sincerely Yours
                         Ivana Cisarova 
 

;
_publ_requested_journal   'Organometallics' 
_publ_requested_category  ?

#TITLE AND AUTHOR LIST

_publ_section_title
;   
 Organotin(IV) Derivatives of some O,C,O-chelating Ligands
 Part 2.
;

loop_
_publ_author_name
_publ_author_address
'Dostál, Libor'
;Department of General and Inorganic Chemistry
 Faculty of Chemical Technology
 University of Pardubice
 nám.  Čs. legií  565
 532 09 Pardubice
 Czech Republic
;
'Jambor, Roman'
;Department of General and Inorganic Chemistry
 Faculty of Chemical Technology
 University of Pardubice 
 nám.  Čs. legií  565
 532 09 Pardubice
 Czech Republic
;

'Rǔžička, Aleš'
;Department of General and Inorganic Chemistry
 Faculty of Chemical Technology
 University of Pardubice 
 nám.  Čs. legií  565
 532 09 Pardubice
 Czech Republic
;

'Císařová, Ivana'
;Charles University
 Faculty of Science
 Hlavova 2030
 128 40 Praha 2
 Czech Republic
;
'Holeček, Jaroslav'
;Department of General and Inorganic Chemistry
 Faculty of Chemical Technology
 University of Pardubice
 nám.  Čs. legií  565
 532 09 Pardubice
 Czech Republic
;
'Biesemans, Monique' 
;High Resolution NMR Centre
Department of Polymer Science and Structural Chemistry
Vrije Universiteit Brusel
Pleinlaan 2
B-1050 Brussels
Belgium
;
'Willem, Rudolph' 
;High Resolution NMR Centre
Department of Polymer Science and Structural Chemistry
Vrije Universiteit Brusel
Pleinlaan 2
B-1050 Brussels
Belgium
;
'De Proft, Frank'
;Eenheid Algemene Chemie
Faculteit Wetenschappen
Vrije Universiteit Brusel
Pleinlaan 2
B-1050 Brussels
Belgium
;
'Geerlings, Paul'
;Eenheid Algemene Chemie
Faculteit Wetenschappen
Vrije Universiteit Brusel
Pleinlaan 2
B-1050 Brussels
Belgium
;
_publ_section_references
;
Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M. C.,
Polidori, G., Camalli, M. (1994). J. Appl. Cryst. 27, 435-436.

Blessing, R. H. (1997). J. Appl. Cryst. 30, 421--426

Coppens, P. (1970). Acta Cryst. A26, 71-83.

Hooft, R. W. (1998). COLLECT. Nonius, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
Macromolecular Crystallography, Part A, edited by C. W. Carter, Jr
& R. M. Sweet, pp. 307-326. New York: Academic Press.

Spek, A. L. (2003). J. Appl.Cryst. 36, 7-13.
;

data_sn-4-jambor-cos-5 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C24 H27 Cl O2 Sn' 
_chemical_formula_sum 
 'C24 H27 Cl O2 Sn' 
_chemical_formula_weight          501.60 
_chemical_compound_source         'synthesized by the authors'
 
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' 
 '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' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    'P 21/c' 
_symmetry_space_group_name_Hall   '-P 2ybc'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    8.2610(2) 
_cell_length_b                    9.0570(2) 
_cell_length_c                    30.3790(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.7600(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      2257.15(10) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     21592 
_cell_measurement_theta_min       1 
_cell_measurement_theta_max       27.48 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.3 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.476 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1016 
_exptl_absorpt_coefficient_mu     1.266 
_exptl_absorpt_correction_type    'multi-scans' 
_exptl_absorpt_correction_T_min   0.681 
_exptl_absorpt_correction_T_max   0.700 
_exptl_absorpt_process_details    '(PLATON; Spek,A.L.)' 
 
_exptl_special_details 
; 
  Spek, A.L. (1990), Acta Cryst. A46, C-34 
; 
 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD area detector' 
_diffrn_measurement_method        'φ and ω scans to fill the Ewald sphere' 
_diffrn_detector_area_resol_mean  9.091 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             21248 
_diffrn_reflns_av_R_equivalents   0.0347 
_diffrn_reflns_av_sigmaI/netI     0.0314 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -39 
_diffrn_reflns_limit_l_max        39 
_diffrn_reflns_theta_min          1.35 
_diffrn_reflns_theta_max          27.52 
_reflns_number_total              5161 
_reflns_number_gt                 4374 
_reflns_threshold_expression      I>2σ(I) 
 
_computing_data_collection         
 'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement        'COLLECT and DENZO' 
_computing_data_reduction         'COLLECT and DENZO' 
_computing_structure_solution     'SIR92 (Altomare et al., 1994)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0045P)²+1.7442P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          5161 
_refine_ls_number_parameters      255 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0312 
_refine_ls_R_factor_gt            0.0225 
_refine_ls_wR_factor_ref          0.0489 
_refine_ls_wR_factor_gt           0.0458 
_refine_ls_goodness_of_fit_ref    1.030 
_refine_ls_restrained_S_all       1.030 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 0.205173(14) 0.496332(13) 0.125206(4) 0.01698(4) Uani 1 1 d . . . 
Cl1 Cl -0.06991(5) 0.39467(5) 0.115489(16) 0.02352(10) Uani 1 1 d . . . 
C11 C 0.2425(2) 0.61295(19) 0.06559(6) 0.0183(4) Uani 1 1 d . . . 
C12 C 0.4065(2) 0.6274(2) 0.05867(6) 0.0215(4) Uani 1 1 d . . . 
C13 C 0.4478(2) 0.6898(2) 0.01942(7) 0.0282(4) Uani 1 1 d . . . 
H13 H 0.5568 0.6984 0.0149 0.034 Uiso 1 1 calc R . . 
C14 C 0.3281(3) 0.7386(2) -0.01271(7) 0.0302(5) Uani 1 1 d . . . 
H14 H 0.3559 0.7770 -0.0392 0.036 Uiso 1 1 calc R . . 
C15 C 0.1660(2) 0.7303(2) -0.00529(6) 0.0256(4) Uani 1 1 d . . . 
H15 H 0.0857 0.7666 -0.0266 0.031 Uiso 1 1 calc R . . 
C16 C 0.1213(2) 0.66835(19) 0.03352(6) 0.0203(4) Uani 1 1 d . . . 
C17 C 0.5415(2) 0.5769(2) 0.09308(6) 0.0248(4) Uani 1 1 d . . . 
H17A H 0.5679 0.4743 0.0883 0.030 Uiso 1 1 calc R . . 
H17B H 0.6386 0.6359 0.0915 0.030 Uiso 1 1 calc R . . 
C18 C 0.6015(2) 0.5540(2) 0.17275(7) 0.0253(4) Uani 1 1 d . . . 
H18A H 0.6581 0.4652 0.1654 0.030 Uiso 1 1 calc R . . 
H18B H 0.5448 0.5325 0.1982 0.030 Uiso 1 1 calc R . . 
C19 C 0.7237(3) 0.6746(2) 0.18454(8) 0.0366(5) Uani 1 1 d . . . 
H19A H 0.7849 0.6917 0.1601 0.055 Uiso 1 1 calc R . . 
H19B H 0.7963 0.6457 0.2101 0.055 Uiso 1 1 calc R . . 
H19C H 0.6678 0.7635 0.1910 0.055 Uiso 1 1 calc R . . 
C110 C -0.0565(2) 0.6695(2) 0.04093(6) 0.0235(4) Uani 1 1 d . . . 
H11A H -0.1202 0.7138 0.0155 0.028 Uiso 1 1 calc R . . 
H11B H -0.0938 0.5686 0.0435 0.028 Uiso 1 1 calc R . . 
C111 C -0.0611(3) 0.9044(2) 0.07469(8) 0.0389(6) Uani 1 1 d . . . 
H11C H -0.1431 0.9425 0.0521 0.047 Uiso 1 1 calc R . . 
H11D H 0.0455 0.9235 0.0655 0.047 Uiso 1 1 calc R . . 
C112 C -0.0753(3) 0.9793(2) 0.11786(9) 0.0466(6) Uani 1 1 d . . . 
H11E H -0.1821 0.9624 0.1264 0.070 Uiso 1 1 calc R . . 
H11F H -0.0582 1.0835 0.1148 0.070 Uiso 1 1 calc R . . 
H11G H 0.0052 0.9403 0.1402 0.070 Uiso 1 1 calc R . . 
C21 C 0.1912(2) 0.5900(2) 0.18859(6) 0.0205(4) Uani 1 1 d . . . 
C22 C 0.1375(2) 0.5032(2) 0.22163(7) 0.0291(4) Uani 1 1 d . . . 
H22 H 0.1076 0.4056 0.2155 0.035 Uiso 1 1 calc R . . 
C23 C 0.1278(3) 0.5603(3) 0.26365(7) 0.0382(5) Uani 1 1 d . . . 
H23 H 0.0920 0.5009 0.2855 0.046 Uiso 1 1 calc R . . 
C24 C 0.1711(3) 0.7040(3) 0.27295(7) 0.0424(6) Uani 1 1 d . . . 
H24 H 0.1650 0.7421 0.3011 0.051 Uiso 1 1 calc R . . 
C25 C 0.2236(3) 0.7922(3) 0.24035(8) 0.0439(6) Uani 1 1 d . . . 
H25 H 0.2517 0.8901 0.2465 0.053 Uiso 1 1 calc R . . 
C26 C 0.2347(3) 0.7352(2) 0.19834(7) 0.0307(5) Uani 1 1 d . . . 
H26 H 0.2714 0.7948 0.1766 0.037 Uiso 1 1 calc R . . 
C31 C 0.3181(2) 0.2832(2) 0.12509(6) 0.0211(4) Uani 1 1 d . . . 
C32 C 0.3141(2) 0.2064(2) 0.08537(7) 0.0290(4) Uani 1 1 d . . . 
H32 H 0.2677 0.2507 0.0593 0.035 Uiso 1 1 calc R . . 
C33 C 0.3780(3) 0.0649(2) 0.08381(8) 0.0380(5) Uani 1 1 d . . . 
H33 H 0.3735 0.0149 0.0569 0.046 Uiso 1 1 calc R . . 
C34 C 0.4480(3) -0.0009(2) 0.12230(9) 0.0410(6) Uani 1 1 d . . . 
H34 H 0.4910 -0.0957 0.1215 0.049 Uiso 1 1 calc R . . 
C35 C 0.4543(3) 0.0736(2) 0.16191(9) 0.0435(6) Uani 1 1 d . . . 
H35 H 0.5021 0.0291 0.1878 0.052 Uiso 1 1 calc R . . 
C36 C 0.3896(3) 0.2148(2) 0.16343(7) 0.0326(5) Uani 1 1 d . . . 
H36 H 0.3943 0.2640 0.1904 0.039 Uiso 1 1 calc R . . 
O1 O 0.48377(14) 0.59475(14) 0.13559(4) 0.0213(3) Uani 1 1 d . . . 
O2 O -0.08330(16) 0.74940(14) 0.07985(4) 0.0242(3) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 C21 2.1199(18) . ? 
Sn1 C31 2.1442(18) . ? 
Sn1 C11 2.1500(17) . ? 
Sn1 Cl1 2.4375(5) . ? 
Sn1 O1 2.4536(12) . ? 
C11 C12 1.402(2) . ? 
C11 C16 1.405(3) . ? 
C12 C13 1.398(3) . ? 
C12 C17 1.507(3) . ? 
C13 C14 1.378(3) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.386(3) . ? 
C14 H14 0.9300 . ? 
C15 C16 1.394(3) . ? 
C15 H15 0.9300 . ? 
C16 C110 1.512(2) . ? 
C17 O1 1.437(2) . ? 
C17 H17A 0.9700 . ? 
C17 H17B 0.9700 . ? 
C18 O1 1.449(2) . ? 
C18 C19 1.501(3) . ? 
C18 H18A 0.9700 . ? 
C18 H18B 0.9700 . ? 
C19 H19A 0.9600 . ? 
C19 H19B 0.9600 . ? 
C19 H19C 0.9600 . ? 
C110 O2 1.426(2) . ? 
C110 H11A 0.9700 . ? 
C110 H11B 0.9700 . ? 
C111 O2 1.426(2) . ? 
C111 C112 1.494(3) . ? 
C111 H11C 0.9700 . ? 
C111 H11D 0.9700 . ? 
C112 H11E 0.9600 . ? 
C112 H11F 0.9600 . ? 
C112 H11G 0.9600 . ? 
C21 C26 1.386(3) . ? 
C21 C22 1.388(3) . ? 
C22 C23 1.388(3) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.371(3) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.381(3) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.390(3) . ? 
C25 H25 0.9300 . ? 
C26 H26 0.9300 . ? 
C31 C36 1.388(3) . ? 
C31 C32 1.390(3) . ? 
C32 C33 1.389(3) . ? 
C32 H32 0.9300 . ? 
C33 C34 1.378(3) . ? 
C33 H33 0.9300 . ? 
C34 C35 1.375(4) . ? 
C34 H34 0.9300 . ? 
C35 C36 1.389(3) . ? 
C35 H35 0.9300 . ? 
C36 H36 0.9300 . ? 
 
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 
C21 Sn1 C31 115.60(7) . . ? 
C21 Sn1 C11 126.66(7) . . ? 
C31 Sn1 C11 109.60(7) . . ? 
C21 Sn1 Cl1 96.40(5) . . ? 
C31 Sn1 Cl1 93.39(5) . . ? 
C11 Sn1 Cl1 107.91(5) . . ? 
C21 Sn1 O1 83.59(6) . . ? 
C31 Sn1 O1 85.74(6) . . ? 
C11 Sn1 O1 72.81(6) . . ? 
Cl1 Sn1 O1 179.03(3) . . ? 
C12 C11 C16 119.05(16) . . ? 
C12 C11 Sn1 114.14(13) . . ? 
C16 C11 Sn1 126.76(13) . . ? 
C13 C12 C11 120.19(18) . . ? 
C13 C12 C17 118.65(17) . . ? 
C11 C12 C17 121.16(16) . . ? 
C14 C13 C12 120.48(18) . . ? 
C14 C13 H13 119.8 . . ? 
C12 C13 H13 119.8 . . ? 
C13 C14 C15 119.58(18) . . ? 
C13 C14 H14 120.2 . . ? 
C15 C14 H14 120.2 . . ? 
C14 C15 C16 121.14(19) . . ? 
C14 C15 H15 119.4 . . ? 
C16 C15 H15 119.4 . . ? 
C15 C16 C11 119.46(17) . . ? 
C15 C16 C110 118.82(17) . . ? 
C11 C16 C110 121.66(16) . . ? 
O1 C17 C12 107.01(14) . . ? 
O1 C17 H17A 110.3 . . ? 
C12 C17 H17A 110.3 . . ? 
O1 C17 H17B 110.3 . . ? 
C12 C17 H17B 110.3 . . ? 
H17A C17 H17B 108.6 . . ? 
O1 C18 C19 111.81(16) . . ? 
O1 C18 H18A 109.3 . . ? 
C19 C18 H18A 109.3 . . ? 
O1 C18 H18B 109.3 . . ? 
C19 C18 H18B 109.3 . . ? 
H18A C18 H18B 107.9 . . ? 
C18 C19 H19A 109.5 . . ? 
C18 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C18 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
O2 C110 C16 112.03(15) . . ? 
O2 C110 H11A 109.2 . . ? 
C16 C110 H11A 109.2 . . ? 
O2 C110 H11B 109.2 . . ? 
C16 C110 H11B 109.2 . . ? 
H11A C110 H11B 107.9 . . ? 
O2 C111 C112 109.06(18) . . ? 
O2 C111 H11C 109.9 . . ? 
C112 C111 H11C 109.9 . . ? 
O2 C111 H11D 109.9 . . ? 
C112 C111 H11D 109.9 . . ? 
H11C C111 H11D 108.3 . . ? 
C111 C112 H11E 109.5 . . ? 
C111 C112 H11F 109.5 . . ? 
H11E C112 H11F 109.5 . . ? 
C111 C112 H11G 109.5 . . ? 
H11E C112 H11G 109.5 . . ? 
H11F C112 H11G 109.5 . . ? 
C26 C21 C22 118.69(18) . . ? 
C26 C21 Sn1 122.24(14) . . ? 
C22 C21 Sn1 119.07(14) . . ? 
C23 C22 C21 120.7(2) . . ? 
C23 C22 H22 119.6 . . ? 
C21 C22 H22 119.6 . . ? 
C24 C23 C22 120.1(2) . . ? 
C24 C23 H23 119.9 . . ? 
C22 C23 H23 119.9 . . ? 
C23 C24 C25 119.8(2) . . ? 
C23 C24 H24 120.1 . . ? 
C25 C24 H24 120.1 . . ? 
C24 C25 C26 120.3(2) . . ? 
C24 C25 H25 119.9 . . ? 
C26 C25 H25 119.9 . . ? 
C21 C26 C25 120.3(2) . . ? 
C21 C26 H26 119.8 . . ? 
C25 C26 H26 119.8 . . ? 
C36 C31 C32 117.98(18) . . ? 
C36 C31 Sn1 122.87(14) . . ? 
C32 C31 Sn1 119.10(14) . . ? 
C33 C32 C31 121.4(2) . . ? 
C33 C32 H32 119.3 . . ? 
C31 C32 H32 119.3 . . ? 
C34 C33 C32 119.6(2) . . ? 
C34 C33 H33 120.2 . . ? 
C32 C33 H33 120.2 . . ? 
C35 C34 C33 119.9(2) . . ? 
C35 C34 H34 120.0 . . ? 
C33 C34 H34 120.0 . . ? 
C34 C35 C36 120.4(2) . . ? 
C34 C35 H35 119.8 . . ? 
C36 C35 H35 119.8 . . ? 
C31 C36 C35 120.7(2) . . ? 
C31 C36 H36 119.7 . . ? 
C35 C36 H36 119.7 . . ? 
C17 O1 C18 114.10(13) . . ? 
C17 O1 Sn1 104.42(10) . . ? 
C18 O1 Sn1 122.77(10) . . ? 
C110 O2 C111 111.96(15) . . ? 
 
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              27.52 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.451 
_refine_diff_density_min   -0.508 
_refine_diff_density_rms    0.086 
#===END

data_snphet-ruzic-6 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C18 H22 Cl2 O2 Sn' 
_chemical_formula_sum             'C18 H22 Cl2 O2 Sn' 
_chemical_formula_weight          459.95 
_chemical_compound_source         'synthesized by the authors'
 
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' 
 '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' 
 
_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    'P b c a' 
_symmetry_space_group_name_Hall   '-P 2ac 2ab'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 '-x-1/2, y-1/2, z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    18.0620(2) 
_cell_length_b                    11.6540(3) 
_cell_length_c                    18.4450(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3882.57(13) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     34831 
_cell_measurement_theta_min       1 
_cell_measurement_theta_max       27.5 
 
_exptl_crystal_description        bar 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.3 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.574 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1840 
_exptl_absorpt_coefficient_mu     1.597 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.689 
_exptl_absorpt_correction_T_max   0.791 
_exptl_absorpt_process_details    '(SORTAV; Blessing 1997)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71070 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD area detector' 
_diffrn_measurement_method        'φ and ω scans to fill the Ewald sphere' 
_diffrn_detector_area_resol_mean  9.091 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             48295 
_diffrn_reflns_av_R_equivalents   0.0364 
_diffrn_reflns_av_sigmaI/netI     0.0189 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        23 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          3.61 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              4434 
_reflns_number_gt                 3992 
_reflns_threshold_expression      I>2σ(I) 
 
_computing_data_collection         
 'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement        'COLLECT and DENZO' 
_computing_data_reduction         'COLLECT and DENZO' 
_computing_structure_solution     'SIR92 (Altomare et al., 1994)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0379P)²+1.7666P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4434 
_refine_ls_number_parameters      207 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0274 
_refine_ls_R_factor_gt            0.0230 
_refine_ls_wR_factor_ref          0.0637 
_refine_ls_wR_factor_gt           0.0615 
_refine_ls_goodness_of_fit_ref    1.030 
_refine_ls_restrained_S_all       1.030 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
 
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 0.416704(7) 0.177663(10) 0.668715(6) 0.02036(6) Uani 1 1 d . . . 
Cl1 Cl 0.32558(2) 0.12960(4) 0.57793(2) 0.02852(11) Uani 1 1 d . . . 
Cl2 Cl 0.41480(3) -0.01812(4) 0.70765(3) 0.03638(13) Uani 1 1 d . . . 
O2 O 0.35236(6) 0.38915(11) 0.62089(6) 0.0239(3) Uani 1 1 d . . . 
O1 O 0.50627(7) 0.18299(10) 0.76818(7) 0.0259(3) Uani 1 1 d . . . 
C11 C 0.36924(9) 0.27819(16) 0.75269(9) 0.0241(4) Uani 1 1 d . . . 
C12 C 0.40035(11) 0.2679(2) 0.82177(10) 0.0305(4) Uani 1 1 d . . . 
C13 C 0.37167(12) 0.3330(2) 0.87878(11) 0.0387(5) Uani 1 1 d . . . 
H13 H 0.3917 0.3259 0.9250 0.046 Uiso 1 1 calc R . . 
C14 C 0.31382(11) 0.4078(2) 0.86681(11) 0.0401(5) Uani 1 1 d . . . 
H14 H 0.2943 0.4495 0.9053 0.048 Uiso 1 1 calc R . . 
C15 C 0.28454(11) 0.42134(19) 0.79787(11) 0.0336(4) Uani 1 1 d . . . 
H15 H 0.2462 0.4732 0.7902 0.040 Uiso 1 1 calc R . . 
C16 C 0.31223(9) 0.35755(17) 0.73998(10) 0.0249(4) Uani 1 1 d . . . 
C17 C 0.46564(13) 0.1904(2) 0.83454(10) 0.0363(5) Uani 1 1 d . . . 
H17A H 0.4968 0.2214 0.8726 0.044 Uiso 1 1 calc R . . 
H17B H 0.4489 0.1148 0.8492 0.044 Uiso 1 1 calc R . . 
C18 C 0.57036(10) 0.10760(17) 0.77289(11) 0.0301(4) Uani 1 1 d . . . 
H18A H 0.5837 0.0810 0.7248 0.036 Uiso 1 1 calc R . . 
H18B H 0.5582 0.0411 0.8022 0.036 Uiso 1 1 calc R . . 
C19 C 0.63508(10) 0.17056(12) 0.80621(14) 0.0394(5) Uani 1 1 d . . . 
H19H H 0.6467 0.2366 0.7773 0.059 Uiso 1 1 calc R . . 
H19I H 0.6772 0.1205 0.8081 0.059 Uiso 1 1 calc R . . 
H19J H 0.6224 0.1945 0.8544 0.059 Uiso 1 1 calc R . . 
C110 C 0.28665(8) 0.37946(12) 0.66395(9) 0.0256(4) Uani 1 1 d . . . 
H10A H 0.2561 0.3165 0.6469 0.031 Uiso 1 1 calc R . . 
H10B H 0.2580 0.4498 0.6616 0.031 Uiso 1 1 calc R . . 
C111 C 0.33633(11) 0.42191(18) 0.54746(10) 0.0311(4) Uani 1 1 d . . . 
H11F H 0.3070 0.4917 0.5467 0.037 Uiso 1 1 calc R . . 
H11G H 0.3086 0.3618 0.5233 0.037 Uiso 1 1 calc R . . 
C112 C 0.40892(12) 0.4411(2) 0.50962(12) 0.0435(5) Uani 1 1 d . . . 
H11C H 0.4366 0.4989 0.5349 0.065 Uiso 1 1 calc R . . 
H11D H 0.3999 0.4657 0.4607 0.065 Uiso 1 1 calc R . . 
H11E H 0.4366 0.3708 0.5091 0.065 Uiso 1 1 calc R . . 
C21 C 0.51102(9) 0.20433(15) 0.60275(9) 0.0213(3) Uani 1 1 d . . . 
C22 C 0.51878(11) 0.14312(17) 0.53845(10) 0.0282(4) Uani 1 1 d . . . 
H22 H 0.4816 0.0931 0.5237 0.034 Uiso 1 1 calc R . . 
C23 C 0.58179(11) 0.1564(2) 0.49611(13) 0.0377(5) Uani 1 1 d . . . 
H23 H 0.5868 0.1152 0.4532 0.045 Uiso 1 1 calc R . . 
C24 C 0.63686(11) 0.2308(2) 0.51768(12) 0.0406(5) Uani 1 1 d . . . 
H24 H 0.6792 0.2395 0.4895 0.049 Uiso 1 1 calc R . . 
C25 C 0.62923(11) 0.2927(2) 0.58143(12) 0.0397(5) Uani 1 1 d . . . 
H25 H 0.6665 0.3429 0.5958 0.048 Uiso 1 1 calc R . . 
C26 C 0.56633(11) 0.28012(18) 0.62403(11) 0.0304(4) Uani 1 1 d . . . 
H26 H 0.5612 0.3222 0.6666 0.036 Uiso 1 1 calc R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 C21 2.1165(17) . ? 
Sn1 C11 2.1229(17) . ? 
Sn1 Cl2 2.3922(5) . ? 
Sn1 Cl1 2.4139(4) . ? 
Sn1 O1 2.4468(13) . ? 
O2 C110 1.433(2) . ? 
O2 C111 1.437(2) . ? 
O1 C17 1.430(2) . ? 
O1 C18 1.456(2) . ? 
C11 C12 1.398(3) . ? 
C11 C16 1.404(3) . ? 
C12 C13 1.397(3) . ? 
C12 C17 1.504(3) . ? 
C13 C14 1.379(3) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.386(3) . ? 
C14 H14 0.9300 . ? 
C15 C16 1.394(3) . ? 
C15 H15 0.9300 . ? 
C16 C110 1.498(2) . ? 
C17 H17A 0.9700 . ? 
C17 H17B 0.9700 . ? 
C18 C19 1.511(2) . ? 
C18 H18A 0.9700 . ? 
C18 H18B 0.9700 . ? 
C19 H19H 0.9600 . ? 
C19 H19I 0.9600 . ? 
C19 H19J 0.9600 . ? 
C110 H10A 0.9700 . ? 
C110 H10B 0.9700 . ? 
C111 C112 1.502(3) . ? 
C111 H11F 0.9700 . ? 
C111 H11G 0.9700 . ? 
C112 H11C 0.9600 . ? 
C112 H11D 0.9600 . ? 
C112 H11E 0.9600 . ? 
C21 C26 1.390(3) . ? 
C21 C22 1.391(3) . ? 
C22 C23 1.389(3) . ? 
C22 H22 0.9300 . ? 
C23 C24 1.378(3) . ? 
C23 H23 0.9300 . ? 
C24 C25 1.386(3) . ? 
C24 H24 0.9300 . ? 
C25 C26 1.389(3) . ? 
C25 H25 0.9300 . ? 
C26 H26 0.9300 . ? 
 
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 
C21 Sn1 C11 131.57(7) . . ? 
C21 Sn1 Cl2 108.92(5) . . ? 
C11 Sn1 Cl2 107.55(5) . . ? 
C21 Sn1 Cl1 100.61(5) . . ? 
C11 Sn1 Cl1 111.03(5) . . ? 
Cl2 Sn1 Cl1 88.692(17) . . ? 
C21 Sn1 O1 83.98(5) . . ? 
C11 Sn1 O1 72.90(6) . . ? 
Cl2 Sn1 O1 78.96(3) . . ? 
Cl1 Sn1 O1 167.65(3) . . ? 
C110 O2 C111 112.13(12) . . ? 
C17 O1 C18 113.18(15) . . ? 
C17 O1 Sn1 107.70(11) . . ? 
C18 O1 Sn1 123.72(11) . . ? 
C12 C11 C16 120.25(17) . . ? 
C12 C11 Sn1 117.08(14) . . ? 
C16 C11 Sn1 122.54(13) . . ? 
C13 C12 C11 119.37(19) . . ? 
C13 C12 C17 119.96(18) . . ? 
C11 C12 C17 120.64(17) . . ? 
C14 C13 C12 120.28(19) . . ? 
C14 C13 H13 119.9 . . ? 
C12 C13 H13 119.9 . . ? 
C13 C14 C15 120.53(19) . . ? 
C13 C14 H14 119.7 . . ? 
C15 C14 H14 119.7 . . ? 
C14 C15 C16 120.35(19) . . ? 
C14 C15 H15 119.8 . . ? 
C16 C15 H15 119.8 . . ? 
C15 C16 C11 119.11(18) . . ? 
C15 C16 C110 121.03(17) . . ? 
C11 C16 C110 119.66(16) . . ? 
O1 C17 C12 107.74(15) . . ? 
O1 C17 H17A 110.2 . . ? 
C12 C17 H17A 110.2 . . ? 
O1 C17 H17B 110.2 . . ? 
C12 C17 H17B 110.2 . . ? 
H17A C17 H17B 108.5 . . ? 
O1 C18 C19 110.27(15) . . ? 
O1 C18 H18A 109.6 . . ? 
C19 C18 H18A 109.6 . . ? 
O1 C18 H18B 109.6 . . ? 
C19 C18 H18B 109.6 . . ? 
H18A C18 H18B 108.1 . . ? 
C18 C19 H19H 109.5 . . ? 
C18 C19 H19I 109.5 . . ? 
H19H C19 H19I 109.5 . . ? 
C18 C19 H19J 109.5 . . ? 
H19H C19 H19J 109.5 . . ? 
H19I C19 H19J 109.5 . . ? 
O2 C110 C16 106.07(12) . . ? 
O2 C110 H10A 110.5 . . ? 
C16 C110 H10A 110.5 . . ? 
O2 C110 H10B 110.5 . . ? 
C16 C110 H10B 110.5 . . ? 
H10A C110 H10B 108.7 . . ? 
O2 C111 C112 107.56(16) . . ? 
O2 C111 H11F 110.2 . . ? 
C112 C111 H11F 110.2 . . ? 
O2 C111 H11G 110.2 . . ? 
C112 C111 H11G 110.2 . . ? 
H11F C111 H11G 108.5 . . ? 
C111 C112 H11C 109.5 . . ? 
C111 C112 H11D 109.5 . . ? 
H11C C112 H11D 109.5 . . ? 
C111 C112 H11E 109.5 . . ? 
H11C C112 H11E 109.5 . . ? 
H11D C112 H11E 109.5 . . ? 
C26 C21 C22 119.62(17) . . ? 
C26 C21 Sn1 120.62(14) . . ? 
C22 C21 Sn1 119.73(13) . . ? 
C23 C22 C21 120.31(19) . . ? 
C23 C22 H22 119.8 . . ? 
C21 C22 H22 119.8 . . ? 
C24 C23 C22 120.0(2) . . ? 
C24 C23 H23 120.0 . . ? 
C22 C23 H23 120.0 . . ? 
C23 C24 C25 120.03(19) . . ? 
C23 C24 H24 120.0 . . ? 
C25 C24 H24 120.0 . . ? 
C24 C25 C26 120.4(2) . . ? 
C24 C25 H25 119.8 . . ? 
C26 C25 H25 119.8 . . ? 
C25 C26 C21 119.67(19) . . ? 
C25 C26 H26 120.2 . . ? 
C21 C26 H26 120.2 . . ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.542 
_refine_diff_density_min   -0.780 
_refine_diff_density_rms    0.067 
#===END
 
