#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/69/4076971.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_4076971
loop_
_publ_author_name
'Jambor, Roman'
'Dostál, Libor'
'R°užička, Aleš'
'Císařová, Ivana'
'Brus, Jiří'
'Holčapek, Michal'
'Holeček, Jaroslav'
_publ_section_title
;
 Organotin(IV) Derivatives of Some O,C,O-Chelating Ligands
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3996
_journal_paper_doi               10.1021/om020361i
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C22 H23 Cl O2 Sn'
_chemical_formula_weight         473.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.96100(10)
_cell_length_b                   25.6590(2)
_cell_length_c                   12.8190(2)
_cell_measurement_reflns_used    91702
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     8210.24(15)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            124846
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0373P)²+6.9015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                7696
_reflns_number_total             9420
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om020361i.cif
_cod_data_source_block           snoph2clcr-ruzic
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P  c c n'
_cod_database_code               4076971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn1A Sn 0.603501(6) -0.169604(6) 0.097164(12) 0.01951(5) Uani 1 1 d .
C11A C 0.54871(9) -0.14361(9) 0.21411(19) 0.0225(5) Uani 1 1 d .
C12A C 0.55972(10) -0.15711(10) 0.31784(19) 0.0238(5) Uani 1 1 d .
C13A C 0.52413(11) -0.14373(11) 0.3971(2) 0.0323(6) Uani 1 1 d .
H13A H 0.5315 -0.1531 0.4657 0.039 Uiso 1 1 calc R
C14A C 0.47791(12) -0.11653(11) 0.3736(2) 0.0380(7) Uani 1 1 d .
H14A H 0.4534 -0.1088 0.4260 0.046 Uiso 1 1 calc R
C15A C 0.46808(11) -0.10085(11) 0.2723(2) 0.0358(6) Uani 1 1 d .
H15A H 0.4375 -0.0815 0.2577 0.043 Uiso 1 1 calc R
C16A C 0.50314(10) -0.11357(10) 0.1919(2) 0.0275(6) Uani 1 1 d .
C17A C 0.61084(10) -0.18421(11) 0.34653(19) 0.0262(5) Uani 1 1 d .
H17A H 0.6213 -0.1748 0.4170 0.031 Uiso 1 1 calc R
H17B H 0.6059 -0.2217 0.3437 0.031 Uiso 1 1 calc R
C18A C 0.70116(10) -0.19554(12) 0.2929(2) 0.0325(6) Uani 1 1 d .
H18A H 0.7152 -0.1854 0.3596 0.049 Uiso 1 1 calc R
H18B H 0.7264 -0.1867 0.2393 0.049 Uiso 1 1 calc R
H18C H 0.6949 -0.2325 0.2924 0.049 Uiso 1 1 calc R
C19A C 0.49349(10) -0.09302(11) 0.0838(2) 0.0304(6) Uani 1 1 d .
H19A H 0.4818 -0.1209 0.0380 0.037 Uiso 1 1 calc R
H19B H 0.4661 -0.0662 0.0850 0.037 Uiso 1 1 calc R
C20A C 0.54105(14) -0.05477(13) -0.0575(2) 0.0448(8) Uani 1 1 d .
H20A H 0.5342 -0.0840 -0.1022 0.067 Uiso 1 1 calc R
H20B H 0.5747 -0.0392 -0.0762 0.067 Uiso 1 1 calc R
H20C H 0.5129 -0.0296 -0.0653 0.067 Uiso 1 1 calc R
C21A C 0.66425(9) -0.12021(9) 0.03623(19) 0.0216(5) Uani 1 1 d .
C22A C 0.69077(11) -0.08452(10) 0.1002(2) 0.0267(5) Uani 1 1 d .
H22A H 0.6817 -0.0823 0.1704 0.032 Uiso 1 1 calc R
C23A C 0.73052(11) -0.05227(10) 0.0604(2) 0.0338(6) Uani 1 1 d .
H23A H 0.7480 -0.0287 0.1038 0.041 Uiso 1 1 calc R
C24A C 0.74413(11) -0.05521(11) -0.0444(2) 0.0352(6) Uani 1 1 d .
H24A H 0.7708 -0.0338 -0.0712 0.042 Uiso 1 1 calc R
C25A C 0.71795(12) -0.09002(12) -0.1085(2) 0.0360(7) Uani 1 1 d .
H25A H 0.7269 -0.0919 -0.1789 0.043 Uiso 1 1 calc R
C26A C 0.67813(11) -0.12246(11) -0.0687(2) 0.0282(6) Uani 1 1 d .
H26A H 0.6607 -0.1458 -0.1126 0.034 Uiso 1 1 calc R
C31A C 0.62797(9) -0.24908(9) 0.11156(17) 0.0206(5) Uani 1 1 d .
C32A C 0.59602(10) -0.28566(10) 0.1621(2) 0.0265(5) Uani 1 1 d .
H32A H 0.5629 -0.2756 0.1883 0.032 Uiso 1 1 calc R
C33A C 0.61280(11) -0.33691(10) 0.1739(2) 0.0296(6) Uani 1 1 d .
H33A H 0.5912 -0.3608 0.2087 0.036 Uiso 1 1 calc R
C34A C 0.66204(10) -0.35246(10) 0.1336(2) 0.0272(5) Uani 1 1 d .
H34A H 0.6732 -0.3869 0.1403 0.033 Uiso 1 1 calc R
C35A C 0.69427(10) -0.31652(10) 0.08350(19) 0.0250(5) Uani 1 1 d .
H35A H 0.7274 -0.3267 0.0572 0.030 Uiso 1 1 calc R
C36A C 0.67731(10) -0.26540(10) 0.07238(18) 0.0230(5) Uani 1 1 d .
H36A H 0.6992 -0.2416 0.0382 0.028 Uiso 1 1 calc R
Cl1A Cl 0.54887(2) -0.18945(2) -0.05721(5) 0.02697(13) Uani 1 1 d .
O1A O 0.65155(7) -0.16863(7) 0.27420(13) 0.0246(4) Uani 1 1 d .
O2A O 0.54314(7) -0.07185(8) 0.04794(14) 0.0338(4) Uani 1 1 d .
Sn1B Sn 0.669461(6) 0.102728(6) 0.409439(12) 0.02039(5) Uani 1 1 d .
C11B C 0.64447(9) 0.05008(9) 0.52920(18) 0.0215(5) Uani 1 1 d .
C12B C 0.66318(9) 0.05933(10) 0.63044(19) 0.0221(5) Uani 1 1 d .
C13B C 0.65329(11) 0.02339(10) 0.7101(2) 0.0284(6) Uani 1 1 d .
H13B H 0.6675 0.0287 0.7763 0.034 Uiso 1 1 calc R
C14B C 0.62233(12) -0.02009(10) 0.6900(2) 0.0331(6) Uani 1 1 d .
H14B H 0.6165 -0.0446 0.7422 0.040 Uiso 1 1 calc R
C15B C 0.60009(11) -0.02712(11) 0.5925(2) 0.0319(6) Uani 1 1 d .
H15B H 0.5775 -0.0554 0.5807 0.038 Uiso 1 1 calc R
C16B C 0.61080(10) 0.00722(10) 0.5117(2) 0.0267(5) Uani 1 1 d .
C17B C 0.69155(11) 0.10945(10) 0.65687(19) 0.0261(5) Uani 1 1 d .
H17C H 0.6847 0.1189 0.7289 0.031 Uiso 1 1 calc R
H17D H 0.7299 0.1054 0.6477 0.031 Uiso 1 1 calc R
C18B C 0.69632(12) 0.19848(10) 0.6081(2) 0.0325(6) Uani 1 1 d .
H18D H 0.6864 0.2104 0.6764 0.049 Uiso 1 1 calc R
H18E H 0.6846 0.2233 0.5569 0.049 Uiso 1 1 calc R
H18F H 0.7345 0.1948 0.6043 0.049 Uiso 1 1 calc R
C19B C 0.58409(12) -0.00046(11) 0.4074(2) 0.0349(7) Uani 1 1 d .
H19C H 0.6085 -0.0173 0.3591 0.042 Uiso 1 1 calc R
H19D H 0.5526 -0.0222 0.4150 0.042 Uiso 1 1 calc R
C20B C 0.54415(14) 0.04716(16) 0.2701(3) 0.0551(9) Uani 1 1 d .
H20D H 0.5677 0.0305 0.2212 0.083 Uiso 1 1 calc R
H20E H 0.5362 0.0818 0.2466 0.083 Uiso 1 1 calc R
H20F H 0.5115 0.0276 0.2755 0.083 Uiso 1 1 calc R
C21B C 0.62083(10) 0.16411(9) 0.34991(19) 0.0233(5) Uani 1 1 d .
C22B C 0.62134(11) 0.17514(11) 0.2432(2) 0.0310(6) Uani 1 1 d .
H22B H 0.6434 0.1562 0.1987 0.037 Uiso 1 1 calc R
C23B C 0.58886(12) 0.21442(12) 0.2035(2) 0.0398(7) Uani 1 1 d .
H23B H 0.5895 0.2215 0.1324 0.048 Uiso 1 1 calc R
C24B C 0.55566(11) 0.24310(12) 0.2677(2) 0.0371(7) Uani 1 1 d .
H24B H 0.5342 0.2694 0.2403 0.045 Uiso 1 1 calc R
C25B C 0.55478(10) 0.23207(11) 0.3743(2) 0.0327(6) Uani 1 1 d .
H25B H 0.5324 0.2509 0.4184 0.039 Uiso 1 1 calc R
C26B C 0.58724(10) 0.19297(10) 0.4147(2) 0.0267(5) Uani 1 1 d .
H26B H 0.5865 0.1860 0.4858 0.032 Uiso 1 1 calc R
C31B C 0.75195(10) 0.12567(9) 0.42236(17) 0.0213(5) Uani 1 1 d .
C32B C 0.79037(10) 0.09236(11) 0.4642(2) 0.0286(6) Uani 1 1 d .
H32B H 0.7804 0.0591 0.4858 0.034 Uiso 1 1 calc R
C33B C 0.84369(11) 0.10810(11) 0.4743(2) 0.0339(6) Uani 1 1 d .
H33B H 0.8689 0.0856 0.5030 0.041 Uiso 1 1 calc R
C34B C 0.85891(11) 0.15719(11) 0.4415(2) 0.0322(6) Uani 1 1 d .
H34B H 0.8945 0.1676 0.4474 0.039 Uiso 1 1 calc R
C35B C 0.82145(11) 0.19080(11) 0.39993(19) 0.0282(6) Uani 1 1 d .
H35B H 0.8316 0.2239 0.3779 0.034 Uiso 1 1 calc R
C36B C 0.76822(10) 0.17495(10) 0.39114(19) 0.0255(5) Uani 1 1 d .
H36B H 0.7431 0.1979 0.3637 0.031 Uiso 1 1 calc R
Cl1B Cl 0.68525(3) 0.04728(2) 0.25794(5) 0.02793(13) Uani 1 1 d .
O1B O 0.67159(7) 0.14938(7) 0.58819(12) 0.0239(4) Uani 1 1 d .
O2B O 0.56944(8) 0.04953(8) 0.36964(15) 0.0376(5) 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C21A Sn1A C11A 121.91(9) y
C21A Sn1A C31A 113.38(9) y
C11A Sn1A C31A 114.86(9) y
C21A Sn1A Cl1A 102.92(7) y
C11A Sn1A Cl1A 105.95(7) y
C31A Sn1A Cl1A 91.74(6) y
C21A Sn1A O1A 89.18(7) y
C11A Sn1A O1A 71.07(8) y
C31A Sn1A O1A 78.43(7) y
Cl1A Sn1A O1A 166.79(4) y
C21A Sn1A O2A 77.41(7) y
C11A Sn1A O2A 64.15(7) y
C31A Sn1A O2A 164.12(7) y
Cl1A Sn1A O2A 74.01(4) y
O1A Sn1A O2A 114.42(5) y
C12A C11A C16A 119.1(2) ?
C12A C11A Sn1A 117.60(17) ?
C16A C11A Sn1A 123.25(18) ?
C13A C12A C11A 120.4(2) ?
C13A C12A C17A 118.6(2) ?
C11A C12A C17A 121.0(2) ?
C14A C13A C12A 119.9(3) ?
C14A C13A H13A 120.1 ?
C12A C13A H13A 120.1 ?
C15A C14A C13A 120.1(3) ?
C15A C14A H14A 120.0 ?
C13A C14A H14A 120.0 ?
C14A C15A C16A 121.1(3) ?
C14A C15A H15A 119.5 ?
C16A C15A H15A 119.5 ?
C15A C16A C11A 119.2(2) ?
C15A C16A C19A 120.0(2) ?
C11A C16A C19A 120.6(2) ?
O1A C17A C12A 108.4(2) ?
O1A C17A H17A 110.0 ?
C12A C17A H17A 110.0 ?
O1A C17A H17B 110.0 ?
C12A C17A H17B 110.0 ?
H17A C17A H17B 108.4 ?
O1A C18A H18A 109.5 ?
O1A C18A H18B 109.5 ?
H18A C18A H18B 109.5 ?
O1A C18A H18C 109.5 ?
H18A C18A H18C 109.5 ?
H18B C18A H18C 109.5 ?
O2A C19A C16A 106.9(2) ?
O2A C19A H19A 110.3 ?
C16A C19A H19A 110.3 ?
O2A C19A H19B 110.3 ?
C16A C19A H19B 110.3 ?
H19A C19A H19B 108.6 ?
O2A C20A H20A 109.5 ?
O2A C20A H20B 109.5 ?
H20A C20A H20B 109.5 ?
O2A C20A H20C 109.5 ?
H20A C20A H20C 109.5 ?
H20B C20A H20C 109.5 ?
C26A C21A C22A 118.5(2) ?
C26A C21A Sn1A 120.58(19) ?
C22A C21A Sn1A 120.90(18) ?
C23A C22A C21A 120.9(2) ?
C23A C22A H22A 119.6 ?
C21A C22A H22A 119.6 ?
C24A C23A C22A 119.9(3) ?
C24A C23A H23A 120.0 ?
C22A C23A H23A 120.0 ?
C25A C24A C23A 119.8(3) ?
C25A C24A H24A 120.1 ?
C23A C24A H24A 120.1 ?
C24A C25A C26A 120.4(3) ?
C24A C25A H25A 119.8 ?
C26A C25A H25A 119.8 ?
C21A C26A C25A 120.5(3) ?
C21A C26A H26A 119.7 ?
C25A C26A H26A 119.7 ?
C32A C31A C36A 118.1(2) ?
C32A C31A Sn1A 121.34(18) ?
C36A C31A Sn1A 120.53(18) ?
C33A C32A C31A 121.1(2) ?
C33A C32A H32A 119.4 ?
C31A C32A H32A 119.4 ?
C32A C33A C34A 119.8(2) ?
C32A C33A H33A 120.1 ?
C34A C33A H33A 120.1 ?
C35A C34A C33A 119.7(2) ?
C35A C34A H34A 120.1 ?
C33A C34A H34A 120.1 ?
C34A C35A C36A 120.1(2) ?
C34A C35A H35A 119.9 ?
C36A C35A H35A 119.9 ?
C35A C36A C31A 121.1(2) ?
C35A C36A H36A 119.4 ?
C31A C36A H36A 119.4 ?
C17A O1A C18A 111.64(19) ?
C17A O1A Sn1A 103.78(13) ?
C18A O1A Sn1A 123.05(14) ?
C20A O2A C19A 113.0(2) ?
C20A O2A Sn1A 118.50(17) ?
C19A O2A Sn1A 92.88(14) ?
C21B Sn1B C11B 123.93(9) y
C21B Sn1B C31B 111.80(9) y
C11B Sn1B C31B 113.42(9) y
C21B Sn1B Cl1B 103.78(7) y
C11B Sn1B Cl1B 104.49(7) y
C31B Sn1B Cl1B 93.81(6) y
C21B Sn1B O1B 89.25(8) y
C11B Sn1B O1B 70.26(7) y
C31B Sn1B O1B 77.59(7) y
Cl1B Sn1B O1B 166.44(4) y
C21B Sn1B O2B 78.09(8) y
C11B Sn1B O2B 64.94(7) y
C31B Sn1B O2B 166.15(8) y
Cl1B Sn1B O2B 73.96(5) y
O1B Sn1B O2B 113.12(6) y
C12B C11B C16B 118.8(2) ?
C12B C11B Sn1B 117.48(17) ?
C16B C11B Sn1B 123.74(18) ?
C13B C12B C11B 120.4(2) ?
C13B C12B C17B 118.8(2) ?
C11B C12B C17B 120.7(2) ?
C14B C13B C12B 119.7(2) ?
C14B C13B H13B 120.2 ?
C12B C13B H13B 120.2 ?
C15B C14B C13B 120.0(2) ?
C15B C14B H14B 120.0 ?
C13B C14B H14B 120.0 ?
C14B C15B C16B 121.1(3) ?
C14B C15B H15B 119.5 ?
C16B C15B H15B 119.5 ?
C15B C16B C11B 119.6(2) ?
C15B C16B C19B 119.6(2) ?
C11B C16B C19B 120.7(2) ?
O1B C17B C12B 107.89(19) ?
O1B C17B H17C 110.1 ?
C12B C17B H17C 110.1 ?
O1B C17B H17D 110.1 ?
C12B C17B H17D 110.1 ?
H17C C17B H17D 108.4 ?
O1B C18B H18D 109.5 ?
O1B C18B H18E 109.5 ?
H18D C18B H18E 109.5 ?
O1B C18B H18F 109.5 ?
H18D C18B H18F 109.5 ?
H18E C18B H18F 109.5 ?
O2B C19B C16B 107.4(2) ?
O2B C19B H19C 110.2 ?
C16B C19B H19C 110.2 ?
O2B C19B H19D 110.2 ?
C16B C19B H19D 110.2 ?
H19C C19B H19D 108.5 ?
O2B C20B H20D 109.5 ?
O2B C20B H20E 109.5 ?
H20D C20B H20E 109.5 ?
O2B C20B H20F 109.5 ?
H20D C20B H20F 109.5 ?
H20E C20B H20F 109.5 ?
C26B C21B C22B 118.8(2) ?
C26B C21B Sn1B 121.51(18) ?
C22B C21B Sn1B 119.70(19) ?
C23B C22B C21B 120.0(3) ?
C23B C22B H22B 120.0 ?
C21B C22B H22B 120.0 ?
C24B C23B C22B 121.3(3) ?
C24B C23B H23B 119.4 ?
C22B C23B H23B 119.4 ?
C23B C24B C25B 119.0(3) ?
C23B C24B H24B 120.5 ?
C25B C24B H24B 120.5 ?
C26B C25B C24B 120.1(3) ?
C26B C25B H25B 119.9 ?
C24B C25B H25B 119.9 ?
C25B C26B C21B 120.9(2) ?
C25B C26B H26B 119.6 ?
C21B C26B H26B 119.6 ?
C36B C31B C32B 118.0(2) ?
C36B C31B Sn1B 120.54(18) ?
C32B C31B Sn1B 121.45(18) ?
C31B C32B C33B 120.9(2) ?
C31B C32B H32B 119.5 ?
C33B C32B H32B 119.5 ?
C34B C33B C32B 119.9(3) ?
C34B C33B H33B 120.1 ?
C32B C33B H33B 120.1 ?
C35B C34B C33B 120.1(3) ?
C35B C34B H34B 120.0 ?
C33B C34B H34B 120.0 ?
C34B C35B C36B 119.7(3) ?
C34B C35B H35B 120.2 ?
C36B C35B H35B 120.2 ?
C31B C36B C35B 121.4(2) ?
C31B C36B H36B 119.3 ?
C35B C36B H36B 119.3 ?
C18B O1B C17B 111.69(19) ?
C18B O1B Sn1B 125.19(14) ?
C17B O1B Sn1B 102.68(13) ?
C19B O2B C20B 112.4(2) ?
C19B O2B Sn1B 98.28(15) ?
C20B O2B Sn1B 124.11(17) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1A C21A 2.125(2) y
Sn1A C11A 2.136(2) y
Sn1A C31A 2.137(2) y
Sn1A Cl1A 2.4565(6) y
Sn1A O1A 2.5669(17) y
Sn1A O2A 2.9933(19) y
C11A C12A 1.401(3) ?
C11A C16A 1.403(3) ?
C12A C13A 1.393(3) ?
C12A C17A 1.499(3) ?
C13A C14A 1.382(4) ?
C13A H13A 0.9300 ?
C14A C15A 1.381(4) ?
C14A H14A 0.9300 ?
C15A C16A 1.391(4) ?
C15A H15A 0.9300 ?
C16A C19A 1.503(4) ?
C17A O1A 1.432(3) ?
C17A H17A 0.9700 ?
C17A H17B 0.9700 ?
C18A O1A 1.438(3) ?
C18A H18A 0.9600 ?
C18A H18B 0.9600 ?
C18A H18C 0.9600 ?
C19A O2A 1.429(3) ?
C19A H19A 0.9700 ?
C19A H19B 0.9700 ?
C20A O2A 1.422(3) ?
C20A H20A 0.9600 ?
C20A H20B 0.9600 ?
C20A H20C 0.9600 ?
C21A C26A 1.390(3) ?
C21A C22A 1.396(4) ?
C22A C23A 1.389(4) ?
C22A H22A 0.9300 ?
C23A C24A 1.387(4) ?
C23A H23A 0.9300 ?
C24A C25A 1.379(4) ?
C24A H24A 0.9300 ?
C25A C26A 1.394(4) ?
C25A H25A 0.9300 ?
C26A H26A 0.9300 ?
C31A C32A 1.391(3) ?
C31A C36A 1.394(3) ?
C32A C33A 1.388(4) ?
C32A H32A 0.9300 ?
C33A C34A 1.392(4) ?
C33A H33A 0.9300 ?
C34A C35A 1.382(4) ?
C34A H34A 0.9300 ?
C35A C36A 1.386(4) ?
C35A H35A 0.9300 ?
C36A H36A 0.9300 ?
Sn1B C21B 2.130(2) y
Sn1B C11B 2.138(2) y
Sn1B C31B 2.148(2) y
Sn1B Cl1B 2.4395(6) y
Sn1B O1B 2.5858(16) y
Sn1B O2B 2.8909(19) y
C11B C12B 1.400(3) ?
C11B C16B 1.402(3) ?
C12B C13B 1.398(3) ?
C12B C17B 1.507(4) ?
C13B C14B 1.381(4) ?
C13B H13B 0.9300 ?
C14B C15B 1.380(4) ?
C14B H14B 0.9300 ?
C15B C16B 1.386(4) ?
C15B H15B 0.9300 ?
C16B C19B 1.506(4) ?
C17B O1B 1.440(3) ?
C17B H17C 0.9700 ?
C17B H17D 0.9700 ?
C18B O1B 1.426(3) ?
C18B H18D 0.9600 ?
C18B H18E 0.9600 ?
C18B H18F 0.9600 ?
C19B O2B 1.419(3) ?
C19B H19C 0.9700 ?
C19B H19D 0.9700 ?
C20B O2B 1.425(3) ?
C20B H20D 0.9600 ?
C20B H20E 0.9600 ?
C20B H20F 0.9600 ?
C21B C26B 1.393(4) ?
C21B C22B 1.397(4) ?
C22B C23B 1.390(4) ?
C22B H22B 0.9300 ?
C23B C24B 1.380(4) ?
C23B H23B 0.9300 ?
C24B C25B 1.396(4) ?
C24B H24B 0.9300 ?
C25B C26B 1.389(4) ?
C25B H25B 0.9300 ?
C26B H26B 0.9300 ?
C31B C36B 1.387(3) ?
C31B C32B 1.392(4) ?
C32B C33B 1.397(4) ?
C32B H32B 0.9300 ?
C33B C34B 1.381(4) ?
C33B H33B 0.9300 ?
C34B C35B 1.379(4) ?
C34B H34B 0.9300 ?
C35B C36B 1.394(4) ?
C35B H35B 0.9300 ?
C36B H36B 0.9300 ?
