#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:52:45 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272709 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061083.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_7061083
loop_
_publ_author_name
'Kaur, Kulwinder'
'Singh, Raghubir'
'Kaur, Varinder'
'Capalash, Neena'
_publ_section_title
;
 Water stable fluorescent organotin(iv) compounds: aggregation induced
 emission enhancement and recognition of lead ions in an aqueous system
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              148
_journal_page_last               161
_journal_paper_doi               10.1039/D1NJ04612H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C34 H28 O6 Sn'
_chemical_formula_sum            'C34 H28 O6 Sn'
_chemical_formula_weight         651.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.344(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5018(3)
_cell_length_b                   14.9532(3)
_cell_length_c                   17.5970(5)
_cell_measurement_reflns_used    13049
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.1270
_cell_measurement_theta_min      3.3610
_cell_volume                     2986.33(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -19.00   0.50   17.28    --   -9.95 109.00 127.00   50
  2  ω     -5.00  20.00   0.50   17.28    --   10.22-109.00  31.00   50
  3  ω    -23.00  33.00   0.50   17.28    --   -9.95  38.00 120.00  112
  4  ω     25.00  50.00   0.50   17.28    --   -9.95  38.00   0.00   50
  5  ω    -31.00   7.00   0.50   17.28    --   -9.95 -57.00-150.00   76
  6  ω    -70.00  16.00   0.50   17.28    --   -9.95 -77.00  30.00  172
  7  ω    -23.00  54.00   0.50   17.28    --   -9.95  38.00-120.00  154
  8  ω    -72.00 -45.00   0.50   17.28    --   -9.95 -77.00 -30.00   54
  9  ω    -25.00 -12.50   0.50   17.28    --   -9.95 -77.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0168272000
_diffrn_orient_matrix_UB_12      0.0077708000
_diffrn_orient_matrix_UB_13      -0.0364626000
_diffrn_orient_matrix_UB_21      0.0102612000
_diffrn_orient_matrix_UB_22      0.0457047000
_diffrn_orient_matrix_UB_23      0.0096458000
_diffrn_orient_matrix_UB_31      0.0593147000
_diffrn_orient_matrix_UB_32      -0.0100702000
_diffrn_orient_matrix_UB_33      0.0156666000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19971
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.382
_diffrn_reflns_theta_min         3.177
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   0.907
_exptl_transmission_factor_min   0.761
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0928P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4749
_reflns_number_total             6169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04612h2.cif
_cod_data_source_block           var-k16
_cod_depositor_comments
'Adding full bibliography for 7061080--7061084.cif.'
_cod_original_cell_volume        2986.31(13)
_cod_database_code               7061083
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Sn O H C'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.907
_shelx_estimated_absorpt_t_min   0.761
_reflns_odcompleteness_completeness 96.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C29, C30
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C31(H31), C23(H23), C27(H27), C4(H4), C15(H15), C6(H6),
 C11(H11), C5(H5), C12(H12), C14(H14), C21(H21), C30(H30), C28(H28), C22(H22)
3.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C16(H16A,H16B,
 H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_full_min 0.548
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.27770(2) 0.56819(2) 0.28141(2) 0.05461(15) Uani 1 1 d . . . . .
O4 O 0.3715(2) 0.45359(17) 0.31954(15) 0.0572(6) Uani 1 1 d . . . . .
O5 O 0.6495(2) 0.34916(17) 0.30338(16) 0.0600(7) Uani 1 1 d . . . . .
O3 O 0.1641(2) 0.50349(16) 0.34318(16) 0.0645(7) Uani 1 1 d . . . . .
O6 O -0.1288(2) 0.5368(2) 0.38882(17) 0.0651(7) Uani 1 1 d . . . . .
O1 O 0.4605(3) 0.56881(16) 0.22819(19) 0.0683(8) Uani 1 1 d . . . . .
O2 O 0.1061(2) 0.66240(19) 0.27743(18) 0.0788(9) Uani 1 1 d . . . . .
C26 C -0.0152(4) 0.4067(3) 0.4186(2) 0.0578(10) Uani 1 1 d . . . . .
C1 C 0.4770(3) 0.4370(2) 0.3005(2) 0.0485(9) Uani 1 1 d . . . . .
C10 C 0.5187(3) 0.2971(2) 0.3834(2) 0.0556(9) Uani 1 1 d . . . . .
C17 C 0.0579(3) 0.5394(3) 0.3468(2) 0.0546(9) Uani 1 1 d . . . . .
C8 C 0.6940(3) 0.4055(3) 0.2560(2) 0.0575(9) Uani 1 1 d . . . . .
C9 C 0.5437(3) 0.3647(2) 0.3276(2) 0.0532(9) Uani 1 1 d . . . . .
C2 C 0.5202(3) 0.5012(3) 0.2499(2) 0.0550(9) Uani 1 1 d . . . . .
C3 C 0.6337(3) 0.4834(3) 0.2271(2) 0.0543(9) Uani 1 1 d . . . . .
C25 C -0.0232(3) 0.4967(3) 0.3832(2) 0.0574(9) Uani 1 1 d . . . . .
C24 C -0.1572(3) 0.6167(3) 0.3557(2) 0.0606(10) Uani 1 1 d . . . . .
C18 C 0.0317(3) 0.6240(3) 0.3124(2) 0.0591(10) Uani 1 1 d . . . . .
C19 C -0.0820(3) 0.6628(3) 0.3156(2) 0.0632(10) Uani 1 1 d . . . . .
C7 C 0.8033(4) 0.3833(3) 0.2354(3) 0.0720(12) Uani 1 1 d . . . . .
H7 H 0.842998 0.331479 0.253731 0.086 Uiso 1 1 calc R U . . .
C20 C -0.1200(4) 0.7446(3) 0.2791(3) 0.0741(12) Uani 1 1 d . . . . .
H20 H -0.070899 0.776927 0.252148 0.089 Uiso 1 1 calc R U . . .
C13 C 0.4824(4) 0.1705(3) 0.4958(2) 0.0692(11) Uani 1 1 d . . . . .
C31 C -0.1002(4) 0.3787(3) 0.4606(2) 0.0711(12) Uani 1 1 d . . . . .
H31 H -0.161258 0.416679 0.468250 0.085 Uiso 1 1 calc R U . . .
C23 C -0.2695(4) 0.6484(3) 0.3618(3) 0.0796(13) Uani 1 1 d . . . . .
H23 H -0.318916 0.617744 0.389663 0.096 Uiso 1 1 calc R U . . .
C27 C 0.0733(4) 0.3471(3) 0.4094(3) 0.0711(12) Uani 1 1 d . . . . .
H27 H 0.133759 0.365079 0.383631 0.085 Uiso 1 1 calc R U . . .
C4 C 0.6856(4) 0.5409(3) 0.1802(3) 0.0650(11) Uani 1 1 d . . . . .
H4 H 0.648035 0.593727 0.162246 0.078 Uiso 1 1 calc R U . . .
C15 C 0.6007(4) 0.2307(3) 0.4083(2) 0.0700(11) Uani 1 1 d . . . . .
H15 H 0.670263 0.227994 0.387812 0.084 Uiso 1 1 calc R U . . .
C6 C 0.8497(4) 0.4410(3) 0.1871(3) 0.0804(15) Uani 1 1 d . . . . .
H6 H 0.921321 0.427252 0.171927 0.097 Uiso 1 1 calc R U . . .
C11 C 0.4178(4) 0.2977(3) 0.4157(3) 0.0727(12) Uani 1 1 d . . . . .
H11 H 0.359713 0.340002 0.399641 0.087 Uiso 1 1 calc R U . . .
C5 C 0.7920(4) 0.5191(3) 0.1607(3) 0.0805(13) Uani 1 1 d . . . . .
H5 H 0.826522 0.557330 0.129069 0.097 Uiso 1 1 calc R U . . .
C29 C -0.0082(4) 0.2327(3) 0.4821(2) 0.0737(12) Uani 1 1 d . U . . .
C12 C 0.4014(4) 0.2366(3) 0.4715(2) 0.0760(13) Uani 1 1 d . . . . .
H12 H 0.333354 0.240084 0.493523 0.091 Uiso 1 1 calc R U . . .
C14 C 0.5806(5) 0.1692(3) 0.4623(3) 0.0819(14) Uani 1 1 d . . . . .
H14 H 0.636558 0.124885 0.476682 0.098 Uiso 1 1 calc R U . . .
C21 C -0.2307(4) 0.7748(4) 0.2844(3) 0.0856(16) Uani 1 1 d . . . . .
H21 H -0.256494 0.828293 0.260389 0.103 Uiso 1 1 calc R U . . .
C30 C -0.0928(4) 0.2914(4) 0.4916(3) 0.0845(14) Uani 1 1 d . U . . .
H30 H -0.149924 0.273564 0.520269 0.101 Uiso 1 1 calc R U . . .
C34 C 0.3616(4) 0.6699(3) 0.3539(3) 0.0798(13) Uani 1 1 d . . . . .
H34A H 0.318764 0.679982 0.395585 0.120 Uiso 1 1 calc R U . . .
H34B H 0.363554 0.724051 0.324842 0.120 Uiso 1 1 calc R U . . .
H34C H 0.440666 0.651780 0.374156 0.120 Uiso 1 1 calc R U . . .
C28 C 0.0730(4) 0.2626(3) 0.4375(3) 0.0844(14) Uani 1 1 d . . . . .
H28 H 0.130025 0.222827 0.426260 0.101 Uiso 1 1 calc R U . . .
C33 C 0.2003(4) 0.5424(4) 0.1669(3) 0.0811(13) Uani 1 1 d . . . . .
H33A H 0.251775 0.505039 0.142897 0.122 Uiso 1 1 calc R U . . .
H33B H 0.187573 0.597790 0.139260 0.122 Uiso 1 1 calc R U . . .
H33C H 0.126285 0.512512 0.166266 0.122 Uiso 1 1 calc R U . . .
C22 C -0.3041(4) 0.7290(4) 0.3237(3) 0.0931(17) Uani 1 1 d . . . . .
H22 H -0.378937 0.751592 0.325392 0.112 Uiso 1 1 calc R U . . .
C32 C -0.0020(6) 0.1417(4) 0.5153(3) 0.1048(18) Uani 1 1 d . . . . .
H32A H 0.046052 0.142567 0.565253 0.157 Uiso 1 1 calc R U . . .
H32B H 0.031879 0.101712 0.482215 0.157 Uiso 1 1 calc R U . . .
H32C H -0.079892 0.121782 0.519843 0.157 Uiso 1 1 calc R U . . .
C16 C 0.4607(6) 0.1048(4) 0.5556(3) 0.105(2) Uani 1 1 d . . . . .
H16A H 0.472851 0.133171 0.605160 0.158 Uiso 1 1 calc R U . . .
H16B H 0.514150 0.055397 0.556069 0.158 Uiso 1 1 calc R U . . .
H16C H 0.381075 0.083401 0.543996 0.158 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sn1 O1 72.06(9) . . ?
O4 Sn1 O2 150.36(9) . . ?
O4 Sn1 C34 103.65(15) . . ?
O4 Sn1 C33 105.96(17) . . ?
O3 Sn1 O4 77.53(9) . . ?
O3 Sn1 O1 149.45(9) . . ?
O3 Sn1 O2 72.87(9) . . ?
O3 Sn1 C34 106.54(15) . . ?
O3 Sn1 C33 102.26(16) . . ?
O2 Sn1 O1 137.58(9) . . ?
C34 Sn1 O1 83.75(14) . . ?
C34 Sn1 O2 83.62(14) . . ?
C33 Sn1 O1 83.67(16) . . ?
C33 Sn1 O2 82.10(17) . . ?
C33 Sn1 C34 142.28(19) . . ?
C1 O4 Sn1 121.2(2) . . ?
C8 O5 C9 122.2(3) . . ?
C17 O3 Sn1 119.6(2) . . ?
C24 O6 C25 120.8(3) . . ?
C2 O1 Sn1 110.2(2) . . ?
C18 O2 Sn1 109.5(2) . . ?
C31 C26 C25 120.0(4) . . ?
C31 C26 C27 117.7(4) . . ?
C27 C26 C25 122.2(3) . . ?
O4 C1 C9 122.8(3) . . ?
O4 C1 C2 116.6(3) . . ?
C9 C1 C2 120.6(3) . . ?
C15 C10 C9 120.3(3) . . ?
C11 C10 C9 122.8(3) . . ?
C11 C10 C15 116.8(4) . . ?
O3 C17 C25 121.9(4) . . ?
O3 C17 C18 118.0(3) . . ?
C25 C17 C18 120.1(3) . . ?
O5 C8 C3 121.8(3) . . ?
O5 C8 C7 117.4(4) . . ?
C7 C8 C3 120.8(4) . . ?
O5 C9 C10 111.7(3) . . ?
C1 C9 O5 120.2(3) . . ?
C1 C9 C10 128.1(3) . . ?
O1 C2 C1 119.9(3) . . ?
O1 C2 C3 122.7(3) . . ?
C3 C2 C1 117.5(3) . . ?
C8 C3 C2 117.7(3) . . ?
C4 C3 C8 119.4(4) . . ?
C4 C3 C2 122.8(4) . . ?
O6 C25 C26 111.2(3) . . ?
C17 C25 O6 120.5(4) . . ?
C17 C25 C26 128.3(3) . . ?
O6 C24 C19 122.3(3) . . ?
O6 C24 C23 115.5(4) . . ?
C19 C24 C23 122.1(4) . . ?
O2 C18 C17 119.9(3) . . ?
O2 C18 C19 121.7(4) . . ?
C17 C18 C19 118.4(4) . . ?
C24 C19 C18 117.8(4) . . ?
C24 C19 C20 119.2(4) . . ?
C20 C19 C18 123.0(4) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 C8 117.6(4) . . ?
C6 C7 H7 121.2 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.4(5) . . ?
C21 C20 H20 120.8 . . ?
C12 C13 C16 120.7(4) . . ?
C14 C13 C12 116.3(4) . . ?
C14 C13 C16 123.0(4) . . ?
C26 C31 H31 120.6 . . ?
C26 C31 C30 118.9(4) . . ?
C30 C31 H31 120.6 . . ?
C24 C23 H23 121.7 . . ?
C24 C23 C22 116.7(5) . . ?
C22 C23 H23 121.7 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.6 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.5(4) . . ?
C5 C6 H6 119.2 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C30 C29 C28 115.3(4) . . ?
C30 C29 C32 122.9(5) . . ?
C28 C29 C32 121.8(5) . . ?
C13 C12 C11 122.3(4) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C13 C14 C15 122.6(4) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.0(5) . . ?
C22 C21 H21 119.0 . . ?
C31 C30 H30 118.1 . . ?
C29 C30 C31 123.8(4) . . ?
C29 C30 H30 118.1 . . ?
Sn1 C34 H34A 109.5 . . ?
Sn1 C34 H34B 109.5 . . ?
Sn1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C28 C29 123.2(5) . . ?
C27 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
Sn1 C33 H33A 109.5 . . ?
Sn1 C33 H33B 109.5 . . ?
Sn1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.6(4) . . ?
C21 C22 H22 119.2 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 O4 2.078(2) . ?
Sn1 O3 2.070(2) . ?
Sn1 O1 2.437(3) . ?
Sn1 O2 2.416(3) . ?
Sn1 C34 2.115(4) . ?
Sn1 C33 2.102(5) . ?
O4 C1 1.333(4) . ?
O5 C8 1.343(5) . ?
O5 C9 1.373(4) . ?
O3 C17 1.345(4) . ?
O6 C25 1.373(4) . ?
O6 C24 1.346(5) . ?
O1 C2 1.246(4) . ?
O2 C18 1.270(4) . ?
C26 C25 1.480(6) . ?
C26 C31 1.382(5) . ?
C26 C27 1.383(6) . ?
C1 C9 1.366(5) . ?
C1 C2 1.451(5) . ?
C10 C9 1.471(5) . ?
C10 C15 1.390(5) . ?
C10 C11 1.372(5) . ?
C17 C25 1.371(5) . ?
C17 C18 1.414(5) . ?
C8 C3 1.409(6) . ?
C8 C7 1.403(5) . ?
C2 C3 1.451(5) . ?
C3 C4 1.393(5) . ?
C24 C19 1.384(5) . ?
C24 C23 1.396(5) . ?
C18 C19 1.440(5) . ?
C19 C20 1.418(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.378(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(6) . ?
C13 C12 1.378(6) . ?
C13 C14 1.356(6) . ?
C13 C16 1.490(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.412(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.405(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.356(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.369(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.385(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(5) . ?
C5 H5 0.9300 . ?
C29 C30 1.341(7) . ?
C29 C28 1.389(6) . ?
C29 C32 1.477(7) . ?
C12 H12 0.9300 . ?
C14 H14 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.360(7) . ?
C30 H30 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C28 H28 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C22 H22 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
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
Sn1 O4 C1 C9 176.7(3) . . . . ?
Sn1 O4 C1 C2 -2.2(4) . . . . ?
Sn1 O3 C17 C25 176.2(3) . . . . ?
Sn1 O3 C17 C18 -4.5(5) . . . . ?
Sn1 O1 C2 C1 -0.7(4) . . . . ?
Sn1 O1 C2 C3 179.9(3) . . . . ?
Sn1 O2 C18 C17 0.8(5) . . . . ?
Sn1 O2 C18 C19 -176.6(3) . . . . ?
O4 C1 C9 O5 177.3(3) . . . . ?
O4 C1 C9 C10 -3.9(6) . . . . ?
O4 C1 C2 O1 1.9(5) . . . . ?
O4 C1 C2 C3 -178.7(3) . . . . ?
O5 C8 C3 C2 -0.4(6) . . . . ?
O5 C8 C3 C4 178.0(3) . . . . ?
O5 C8 C7 C6 -179.7(4) . . . . ?
O3 C17 C25 O6 177.2(3) . . . . ?
O3 C17 C25 C26 -4.3(7) . . . . ?
O3 C17 C18 O2 2.1(6) . . . . ?
O3 C17 C18 C19 179.6(3) . . . . ?
O6 C24 C19 C18 -2.1(6) . . . . ?
O6 C24 C19 C20 177.1(4) . . . . ?
O6 C24 C23 C22 -176.3(4) . . . . ?
O1 C2 C3 C8 179.2(4) . . . . ?
O1 C2 C3 C4 0.9(6) . . . . ?
O2 C18 C19 C24 -179.5(4) . . . . ?
O2 C18 C19 C20 1.4(6) . . . . ?
C26 C31 C30 C29 -0.8(8) . . . . ?
C26 C27 C28 C29 -5.6(8) . . . . ?
C1 C2 C3 C8 -0.3(5) . . . . ?
C1 C2 C3 C4 -178.6(4) . . . . ?
C10 C15 C14 C13 -1.5(7) . . . . ?
C10 C11 C12 C13 -2.2(8) . . . . ?
C17 C18 C19 C24 3.1(6) . . . . ?
C17 C18 C19 C20 -176.1(4) . . . . ?
C8 O5 C9 C1 3.3(5) . . . . ?
C8 O5 C9 C10 -175.8(3) . . . . ?
C8 C3 C4 C5 2.4(6) . . . . ?
C8 C7 C6 C5 1.1(7) . . . . ?
C9 O5 C8 C3 -1.1(6) . . . . ?
C9 O5 C8 C7 179.5(3) . . . . ?
C9 C1 C2 O1 -177.1(4) . . . . ?
C9 C1 C2 C3 2.4(5) . . . . ?
C9 C10 C15 C14 177.6(4) . . . . ?
C9 C10 C11 C12 -175.7(4) . . . . ?
C2 C1 C9 O5 -3.9(6) . . . . ?
C2 C1 C9 C10 175.0(3) . . . . ?
C2 C3 C4 C5 -179.4(4) . . . . ?
C3 C8 C7 C6 0.9(6) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C25 O6 C24 C19 -1.0(6) . . . . ?
C25 O6 C24 C23 176.7(3) . . . . ?
C25 C26 C31 C30 177.9(4) . . . . ?
C25 C26 C27 C28 -174.8(4) . . . . ?
C25 C17 C18 O2 -178.5(4) . . . . ?
C25 C17 C18 C19 -1.0(6) . . . . ?
C24 O6 C25 C26 -175.5(3) . . . . ?
C24 O6 C25 C17 3.3(6) . . . . ?
C24 C19 C20 C21 -0.4(6) . . . . ?
C24 C23 C22 C21 -1.5(7) . . . . ?
C18 C17 C25 O6 -2.2(6) . . . . ?
C18 C17 C25 C26 176.4(4) . . . . ?
C18 C19 C20 C21 178.8(4) . . . . ?
C19 C24 C23 C22 1.4(6) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C7 C8 C3 C2 179.0(3) . . . . ?
C7 C8 C3 C4 -2.7(6) . . . . ?
C7 C6 C5 C4 -1.4(8) . . . . ?
C20 C21 C22 C23 0.7(8) . . . . ?
C31 C26 C25 O6 -8.7(5) . . . . ?
C31 C26 C25 C17 172.6(4) . . . . ?
C31 C26 C27 C28 3.1(7) . . . . ?
C23 C24 C19 C18 -179.7(4) . . . . ?
C23 C24 C19 C20 -0.5(6) . . . . ?
C27 C26 C25 O6 169.1(4) . . . . ?
C27 C26 C25 C17 -9.5(7) . . . . ?
C27 C26 C31 C30 -0.1(7) . . . . ?
C15 C10 C9 O5 3.1(5) . . . . ?
C15 C10 C9 C1 -175.9(4) . . . . ?
C15 C10 C11 C12 1.8(7) . . . . ?
C11 C10 C9 O5 -179.5(4) . . . . ?
C11 C10 C9 C1 1.5(7) . . . . ?
C11 C10 C15 C14 0.0(6) . . . . ?
C12 C13 C14 C15 1.1(7) . . . . ?
C14 C13 C12 C11 0.7(7) . . . . ?
C30 C29 C28 C27 4.5(8) . . . . ?
C28 C29 C30 C31 -1.3(7) . . . . ?
C32 C29 C30 C31 179.9(5) . . . . ?
C32 C29 C28 C27 -176.6(5) . . . . ?
C16 C13 C12 C11 -179.1(5) . . . . ?
C16 C13 C14 C15 -179.0(5) . . . . ?
