#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:57:07 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716053.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_7716053
loop_
_publ_author_name
'Kumar, Manish'
'Nayek, Hari Pada'
_publ_section_title
;
 Syntheses and exploration of the catalytic activities of organotin(IV)
 compounds.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9827
_journal_page_last               9837
_journal_paper_doi               10.1039/d4dt00646a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C30 H28 N2 O5 Sn, C H4 O'
_chemical_formula_sum            'C31 H32 N2 O6 Sn'
_chemical_formula_weight         647.320
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2024-04-21
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.04.08 svn.rfee37e2d for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2024-05-07 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.921(2)
_cell_angle_beta                 97.576(2)
_cell_angle_gamma                112.023(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7364(3)
_cell_length_b                   12.0005(3)
_cell_length_c                   12.1066(3)
_cell_measurement_reflns_used    15050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1520
_cell_measurement_theta_min      2.4030
_cell_volume                     1429.75(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9952
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  67.00   1.00   21.83    --   13.76 178.00 -60.00   28
  2  ω    -81.00   1.00   1.00   21.83    --  -15.95 -38.00   0.00   82
  3  ω    -12.00  30.00   1.00   21.83    --  -15.95  86.00  17.55   42
  4  ω    -82.00  -8.00   1.00   21.83    --  -15.95 -57.00-150.00   74
  5  ω    -72.00  -1.00   1.00   21.83    --  -15.95 -57.00 -60.00   71
  6  ω    -42.00   7.00   1.00   21.83    --  -15.95 -77.00 120.00   49
  7  ω    -22.00  53.00   1.00   21.83    --  -15.95  19.00   0.00   75
  8  ω    -72.00 -39.00   1.00   21.83    --  -15.95 131.00  22.61   33
  9  ω    -29.00  50.00   1.00   21.83    --  -15.95  57.00 120.00   79
 10  ω    -11.00  53.00   1.00   21.83    --  -15.95  19.00 -60.00   64
 11  ω    -68.00 -39.00   1.00   21.83    --  -15.95 124.00 -89.94   29
 12  ω    -75.00 -26.00   1.00   21.83    --  -15.95 135.00 132.40   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9952
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23232
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9952
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             659.177
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.6467
_refine_diff_density_min         -0.5416
_refine_diff_density_rms         0.0753
_refine_ls_d_res_high            0.7828
_refine_ls_d_res_low             9.8423
_refine_ls_goodness_of_fit_ref   1.0524
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0524
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0292P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                5590
_reflns_number_total             6211
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt00646a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7716050--7716055.cif.'
_cod_database_code               7716053
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C11(H11), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C31(H31a,H31b,
 H31c)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3a), O6(H6)
;
_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
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
C1 C 0.5759(2) 0.03146(17) 0.32279(18) 0.0340(5) Uani 1.000000 .
C2 C 0.5618(2) -0.05030(18) 0.23446(19) 0.0399(5) Uani 1.000000 .
H2 H 0.4891(2) -0.06893(18) 0.17702(19) 0.0478(6) Uiso 1.000000 R
C3 C 0.6544(2) -0.10359(19) 0.23142(19) 0.0406(5) Uani 1.000000 .
H3 H 0.6441(2) -0.15894(19) 0.17289(19) 0.0487(6) Uiso 1.000000 R
C4 C 0.7633(2) -0.07380(18) 0.31678(19) 0.0366(5) Uani 1.000000 .
C5 C 0.7788(2) 0.00259(18) 0.40834(19) 0.0352(5) Uani 1.000000 .
H5 H 0.8517(2) 0.01950(18) 0.46545(19) 0.0422(6) Uiso 1.000000 R
C6 C 0.6836(2) 0.05320(17) 0.41302(17) 0.0305(4) Uani 1.000000 .
C7 C 0.74361(19) 0.13394(17) 0.60076(17) 0.0328(5) Uani 1.000000 .
H7 H 0.78865(19) 0.08129(17) 0.61131(17) 0.0393(6) Uiso 1.000000 R
C8 C 0.74853(19) 0.20619(17) 0.69609(17) 0.0302(4) Uani 1.000000 .
C9 C 0.8128(2) 0.18520(17) 0.79918(17) 0.0344(5) Uani 1.000000 .
H9 H 0.8531(2) 0.12878(17) 0.79941(17) 0.0413(6) Uiso 1.000000 R
C10 C 0.8181(2) 0.24404(18) 0.89784(18) 0.0347(5) Uani 1.000000 .
C11 C 0.7583(2) 0.33023(18) 0.89340(18) 0.0378(5) Uani 1.000000 .
H11 H 0.7627(2) 0.37328(18) 0.95935(18) 0.0454(6) Uiso 1.000000 R
C12 C 0.6935(2) 0.35402(18) 0.79611(19) 0.0364(5) Uani 1.000000 .
C13 C 0.68701(19) 0.29203(17) 0.69457(17) 0.0316(4) Uani 1.000000 .
C14 C 0.6248(3) 0.4435(2) 0.7938(2) 0.0515(6) Uani 1.000000 .
H14a H 0.6742(3) 0.5115(2) 0.7535(2) 0.0617(8) Uiso 1.000000 R
H14b H 0.5335(3) 0.4056(2) 0.7531(2) 0.0617(8) Uiso 1.000000 R
C15 C 0.8884(2) 0.2231(2) 1.01054(19) 0.0434(6) Uani 1.000000 .
C16 C 1.0129(3) 0.3350(3) 1.0512(3) 0.0824(11) Uani 1.000000 .
H16a H 1.0802(9) 0.3450(12) 1.0033(12) 0.1235(17) Uiso 1.000000 GR
H16b H 0.9883(5) 0.4041(4) 1.0501(19) 0.1235(17) Uiso 1.000000 GR
H16c H 1.0492(15) 0.3268(10) 1.1261(8) 0.1235(17) Uiso 1.000000 GR
C17 C 0.9304(4) 0.1161(3) 0.9991(2) 0.0860(11) Uani 1.000000 .
H17a H 0.8536(6) 0.0472(6) 0.9651(17) 0.1290(17) Uiso 1.000000 GR
H17b H 1.0012(16) 0.1353(8) 0.9533(15) 0.1290(17) Uiso 1.000000 GR
H17c H 0.963(2) 0.0983(13) 1.0717(3) 0.1290(17) Uiso 1.000000 GR
C18 C 0.7912(3) 0.1968(3) 1.0957(2) 0.0768(10) Uani 1.000000 .
H18a H 0.7628(16) 0.2631(8) 1.1037(13) 0.1151(14) Uiso 1.000000 GR
H18b H 0.7132(10) 0.1247(10) 1.0710(8) 0.1151(14) Uiso 1.000000 GR
H18c H 0.8360(7) 0.1861(18) 1.1664(5) 0.1151(14) Uiso 1.000000 GR
C19 C 0.7088(2) 0.37125(17) 0.35806(18) 0.0347(5) Uani 1.000000 .
C20 C 0.8466(2) 0.3993(2) 0.3858(2) 0.0474(6) Uani 1.000000 .
H20 H 0.8776(2) 0.3591(2) 0.4412(2) 0.0569(7) Uiso 1.000000 R
C21 C 0.9384(3) 0.4859(2) 0.3325(2) 0.0598(7) Uani 1.000000 .
H21 H 1.0310(3) 0.5041(2) 0.3520(2) 0.0717(9) Uiso 1.000000 R
C22 C 0.8937(3) 0.5452(2) 0.2507(3) 0.0665(8) Uani 1.000000 .
H22 H 0.9562(3) 0.6041(2) 0.2151(3) 0.0799(10) Uiso 1.000000 R
C23 C 0.7590(3) 0.5188(2) 0.2211(2) 0.0702(9) Uani 1.000000 .
H23 H 0.7295(3) 0.5587(2) 0.1646(2) 0.0842(11) Uiso 1.000000 R
C24 C 0.6655(2) 0.4331(2) 0.2744(2) 0.0511(7) Uani 1.000000 .
H24 H 0.5733(2) 0.4163(2) 0.2546(2) 0.0614(8) Uiso 1.000000 R
C25 C 0.3688(2) 0.24583(19) 0.42641(19) 0.0371(5) Uani 1.000000 .
C26 C 0.2682(2) 0.1764(2) 0.3417(2) 0.0433(6) Uani 1.000000 .
H26 H 0.2855(2) 0.1235(2) 0.2946(2) 0.0519(7) Uiso 1.000000 R
C27 C 0.1422(2) 0.1851(2) 0.3265(3) 0.0592(8) Uani 1.000000 .
H27 H 0.0754(2) 0.1381(2) 0.2693(3) 0.0711(9) Uiso 1.000000 R
C28 C 0.1154(3) 0.2616(3) 0.3943(3) 0.0681(9) Uani 1.000000 .
H28 H 0.0303(3) 0.2667(3) 0.3837(3) 0.0817(10) Uiso 1.000000 R
C29 C 0.2135(3) 0.3315(3) 0.4786(3) 0.0692(8) Uani 1.000000 .
H29 H 0.1950(3) 0.3840(3) 0.5251(3) 0.0830(10) Uiso 1.000000 R
C30 C 0.3404(2) 0.3240(2) 0.4945(2) 0.0542(7) Uani 1.000000 .
H30 H 0.4069(2) 0.3719(2) 0.5514(2) 0.0650(8) Uiso 1.000000 R
C31 C 0.5983(5) 0.7811(3) 0.9388(3) 0.1226(17) Uani 1.000000 .
H31a H 0.5157(10) 0.7956(16) 0.926(2) 0.184(3) Uiso 1.000000 GR
H31b H 0.667(2) 0.8477(6) 0.9840(12) 0.184(3) Uiso 1.000000 GR
H31c H 0.628(3) 0.7726(11) 0.8687(13) 0.184(3) Uiso 1.000000 GR
N1 N 0.68347(16) 0.13290(14) 0.50053(14) 0.0313(4) Uani 1.000000 .
N2 N 0.8668(2) -0.12297(17) 0.30740(18) 0.0485(5) Uani 1.000000 .
O1 O 0.49195(14) 0.08819(12) 0.32667(13) 0.0405(4) Uani 1.000000 .
O2 O 0.62372(16) 0.31663(13) 0.60275(12) 0.0449(4) Uani 1.000000 .
O3 O 0.6175(2) 0.48606(16) 0.90067(16) 0.0627(5) Uani 1.000000 .
H3a H 0.563(2) 0.4317(8) 0.9304(10) 0.0941(7) Uiso 1.000000 GR
O4 O 0.8562(2) -0.1860(2) 0.2240(2) 0.0870(7) Uani 1.000000 .
O5 O 0.96248(19) -0.09779(17) 0.38207(17) 0.0702(6) Uani 1.000000 .
O6 O 0.5758(3) 0.67701(19) 0.9933(2) 0.0887(7) Uani 1.000000 .
H6 H 0.607(4) 0.6342(17) 0.962(2) 0.1331(10) Uiso 1.000000 GR
Sn1 Sn 0.565847(12) 0.241292(11) 0.441047(11) 0.03144(6) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Sn -0.62528 1.43050 19.18890 19.10050 4.45850 2.46630 5.83030 0.50310 26.89090
83.95710 4.78210 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
C6 C1 C2 118.65(19) . . ?
O1 C1 C2 122.47(18) . . ?
O1 C1 C6 118.9(2) . . ?
H2 C2 C1 119.68(12) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.68(13) . . ?
H3 C3 C2 120.46(13) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.46(14) . . ?
C5 C4 C3 122.6(2) . . ?
N2 C4 C3 118.4(2) . . ?
N2 C4 C5 119.06(19) . . ?
H5 C5 C4 120.87(12) . . ?
C6 C5 C4 118.26(19) . . ?
C6 C5 H5 120.87(13) . . ?
C5 C6 C1 120.5(2) . . ?
N1 C6 C1 113.62(18) . . ?
N1 C6 C5 125.78(18) . . ?
C8 C7 H7 116.33(10) . . ?
N1 C7 H7 116.33(12) . . ?
N1 C7 C8 127.33(18) . . ?
C9 C8 C7 117.05(18) . . ?
C13 C8 C7 123.73(18) . . ?
C13 C8 C9 119.1(2) . . ?
H9 C9 C8 118.57(13) . . ?
C10 C9 C8 122.86(19) . . ?
C10 C9 H9 118.57(12) . . ?
C11 C10 C9 116.71(18) . . ?
C15 C10 C9 123.6(2) . . ?
C15 C10 C11 119.7(2) . . ?
H11 C11 C10 118.42(12) . . ?
C12 C11 C10 123.2(2) . . ?
C12 C11 H11 118.42(14) . . ?
C13 C12 C11 119.9(2) . . ?
C14 C12 C11 122.4(2) . . ?
C14 C12 C13 117.71(18) . . ?
C12 C13 C8 118.23(18) . . ?
O2 C13 C8 123.4(2) . . ?
O2 C13 C12 118.41(18) . . ?
H14a C14 C12 108.88(13) . . ?
H14b C14 C12 108.88(13) . . ?
H14b C14 H14a 107.7 . . ?
O3 C14 C12 113.45(19) . . ?
O3 C14 H14a 108.88(13) . . ?
O3 C14 H14b 108.88(14) . . ?
C16 C15 C10 109.34(17) . . ?
C17 C15 C10 111.0(2) . . ?
C17 C15 C16 109.4(3) . . ?
C18 C15 C10 109.6(2) . . ?
C18 C15 C16 109.3(2) . . ?
C18 C15 C17 108.1(2) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 C15 109.5 . . ?
H17b C17 C15 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C15 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 C15 109.5 . . ?
H18b C18 C15 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C15 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C24 C19 C20 118.2(2) . . ?
Sn1 C19 C20 121.50(15) . . ?
Sn1 C19 C24 120.28(16) . . ?
H20 C20 C19 119.63(13) . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.63(15) . . ?
H21 C21 C20 119.98(15) . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 119.98(16) . . ?
H22 C22 C21 119.77(16) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.77(16) . . ?
H23 C23 C22 119.84(16) . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.84(15) . . ?
C23 C24 C19 120.2(2) . . ?
H24 C24 C19 119.88(13) . . ?
H24 C24 C23 119.88(15) . . ?
C30 C25 C26 118.5(2) . . ?
Sn1 C25 C26 119.99(18) . . ?
Sn1 C25 C30 121.35(16) . . ?
H26 C26 C25 119.78(14) . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.78(17) . . ?
H27 C27 C26 119.74(17) . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.74(15) . . ?
H28 C28 C27 119.97(15) . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 119.97(18) . . ?
H29 C29 C28 119.99(18) . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 119.99(17) . . ?
C29 C30 C25 120.5(2) . . ?
H30 C30 C25 119.75(13) . . ?
H30 C30 C29 119.75(17) . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
O6 C31 H31a 109.5 . . ?
O6 C31 H31b 109.5 . . ?
O6 C31 H31c 109.5 . . ?
C7 N1 C6 121.44(17) . . ?
Sn1 N1 C6 110.73(11) . . ?
Sn1 N1 C7 127.81(15) . . ?
O4 N2 C4 119.0(2) . . ?
O5 N2 C4 118.9(2) . . ?
O5 N2 O4 122.1(2) . . ?
Sn1 O1 C1 114.61(12) . . ?
Sn1 O2 C13 134.21(14) . . ?
H3a O3 C14 109.5 . . ?
H6 O6 C31 109.5 . . ?
C25 Sn1 C19 116.77(8) . . y
N1 Sn1 C19 100.20(7) . . y
N1 Sn1 C25 142.60(7) . . y
O1 Sn1 C19 102.84(7) . . y
O1 Sn1 C25 90.34(7) . . y
O1 Sn1 N1 75.37(6) . . y
O2 Sn1 C19 101.08(7) . . y
O2 Sn1 C25 94.55(8) . . y
O2 Sn1 N1 83.16(6) . . y
O2 Sn1 O1 150.21(6) . . y
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
C1 C2 1.394(3) . ?
C1 C6 1.425(3) . ?
C1 O1 1.322(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C4 C5 1.379(3) . ?
C4 N2 1.455(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(3) . ?
C6 N1 1.416(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.416(3) . ?
C7 N1 1.295(2) . ?
C8 C9 1.418(3) . ?
C8 C13 1.416(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.361(3) . ?
C10 C11 1.406(3) . ?
C10 C15 1.542(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C12 C13 1.407(3) . ?
C12 C14 1.512(3) . ?
C13 O2 1.322(2) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 O3 1.407(3) . ?
C15 C16 1.514(3) . ?
C15 C17 1.522(3) . ?
C15 C18 1.517(4) . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C19 C20 1.381(3) . ?
C19 C24 1.396(3) . ?
C19 Sn1 2.112(2) . y
C20 H20 0.9300 . ?
C20 C21 1.375(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.355(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(3) . ?
C25 C30 1.381(3) . ?
C25 Sn1 2.121(2) . y
C26 H26 0.9300 . ?
C26 C27 1.385(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.356(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9300 . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
C31 O6 1.377(4) . ?
N1 Sn1 2.1971(15) . y
N2 O4 1.219(3) . ?
N2 O5 1.216(2) . ?
O1 Sn1 2.1113(15) . y
O2 Sn1 2.0584(15) . y
O3 H3a 0.8200 . ?
O6 H6 0.8200 . ?
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
C1 C2 C3 C4 -0.9(2) . . . . ?
C1 C6 C5 C4 -3.0(2) . . . . ?
C1 C6 N1 C7 158.10(17) . . . . ?
C1 C6 N1 Sn1 -20.05(17) . . . . ?
C2 C3 C4 C5 3.7(2) . . . . ?
C2 C3 C4 N2 -174.7(2) . . . . ?
C3 C4 C5 C6 -1.7(2) . . . . ?
C3 C4 N2 O4 1.8(2) . . . . ?
C3 C4 N2 O5 -179.7(2) . . . . ?
C4 C5 C6 N1 179.79(16) . . . . ?
C5 C6 N1 C7 -24.5(2) . . . . ?
C5 C6 N1 Sn1 157.31(17) . . . . ?
C6 N1 C7 C8 -178.27(17) . . . . ?
C7 C8 C9 C10 -176.49(18) . . . . ?
C7 C8 C13 C12 176.93(19) . . . . ?
C7 C8 C13 O2 -2.9(2) . . . . ?
C8 C9 C10 C11 -1.2(2) . . . . ?
C8 C9 C10 C15 -179.52(19) . . . . ?
C8 C13 C12 C11 -0.1(2) . . . . ?
C8 C13 C12 C14 -178.73(19) . . . . ?
C8 C13 O2 Sn1 8.5(3) . . . . ?
C9 C10 C11 C12 1.7(2) . . . . ?
C9 C10 C15 C16 112.0(3) . . . . ?
C9 C10 C15 C17 -8.8(3) . . . . ?
C9 C10 C15 C18 -128.2(2) . . . . ?
C10 C11 C12 C13 -1.1(2) . . . . ?
C10 C11 C12 C14 177.5(2) . . . . ?
C11 C12 C13 O2 179.78(19) . . . . ?
C11 C12 C14 O3 -8.4(2) . . . . ?
C12 C13 O2 Sn1 -171.37(12) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C19 C24 C23 C22 -1.1(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
C25 C26 C27 C28 -0.0(3) . . . . ?
C25 C30 C29 C28 -0.4(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C30 -0.0(3) . . . . ?
