#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:30:03 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062681.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_7062681
loop_
_publ_author_name
'Mishra, Abhishek'
'Chaudhary, Simran'
'Kamboj, Nisha'
'Lama, Prem'
'Majumder, Moumita'
'Metre, Ramesh K.'
_publ_section_title
;
 Stabilization of unusual discrete diorganotin carboxylates using the
 intramolecular coordination approach: synthesis, structure, TD-DFT, and
 Hirshfeld surface analyses
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17129
_journal_page_last               17141
_journal_paper_doi               10.1039/D3NJ02228E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C80 H58 Cl12 N10 O10 Sn2'
_chemical_formula_weight         1982.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-04 deposited with the CCDC.	2023-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                105.191(3)
_cell_angle_beta                 94.932(3)
_cell_angle_gamma                113.326(3)
_cell_formula_units_Z            1
_cell_length_a                   13.1022(13)
_cell_length_b                   13.2926(14)
_cell_length_c                   13.3483(13)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.89
_cell_volume                     2012.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24215
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.753
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.211
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6497
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0168P)²+3.1626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6286
_reflns_number_total             7077
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02228e2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7062679--7062683.cif.'
_cod_database_code               7062681
_shelx_shelxl_version_number     2018/3
_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_min   0.742
_shelx_estimated_absorpt_t_max   0.803
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.46853(2) 0.87590(2) 0.89451(2) 0.01597(7) Uani 1 1 d . . . . .
Cl1 Cl 0.10918(8) 0.29737(8) 0.86508(7) 0.0347(2) Uani 1 1 d . . . . .
Cl2 Cl -0.00055(9) 0.37655(8) 1.02518(7) 0.0367(2) Uani 1 1 d . . . . .
Cl3 Cl -0.12658(8) 0.25307(9) 0.80874(8) 0.0406(2) Uani 1 1 d . . . . .
O1 O 0.29240(17) 0.77703(18) 0.79980(16) 0.0204(5) Uani 1 1 d . . . . .
O2 O 0.1947(2) 0.8738(2) 0.8687(2) 0.0514(9) Uani 1 1 d . . . . .
O3 O 0.1626(2) 0.75888(19) 0.56960(18) 0.0281(5) Uani 1 1 d . . . . .
O4 O 0.0785(2) 0.4856(2) 0.73158(19) 0.0341(6) Uani 1 1 d . . . . .
O5 O 0.40311(17) 0.98326(18) 0.97604(16) 0.0181(5) Uani 1 1 d . . . . .
H5 H 0.326651 0.971963 0.958701 0.022 Uiso 1 1 calc R U . . .
N1 N 0.1126(2) 0.6177(2) 0.6454(2) 0.0185(6) Uani 1 1 d . . . . .
N2 N 0.6277(2) 0.7548(2) 0.9762(2) 0.0211(6) Uani 1 1 d . . . . .
N3 N 0.6468(2) 0.8243(2) 0.92370(19) 0.0175(6) Uani 1 1 d . . . . .
N4 N 0.5091(2) 0.7541(2) 0.6538(2) 0.0240(6) Uani 1 1 d . . . . .
N5 N 0.4714(2) 0.7120(2) 0.7242(2) 0.0187(6) Uani 1 1 d . . . . .
C1 C 0.2031(3) 0.7922(3) 0.8070(3) 0.0243(7) Uani 1 1 d . . . . .
C2 C 0.0935(3) 0.6959(3) 0.7327(3) 0.0242(7) Uani 1 1 d . . . . .
H2A H 0.047273 0.650613 0.774201 0.029 Uiso 1 1 calc R U . . .
H2B H 0.049361 0.730984 0.703051 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1516(3) 0.6627(3) 0.5654(2) 0.0208(7) Uani 1 1 d . . . . .
C4 C 0.1753(3) 0.5876(3) 0.4777(2) 0.0206(7) Uani 1 1 d . . . . .
C5 C 0.2071(3) 0.6242(3) 0.3929(3) 0.0283(8) Uani 1 1 d . . . . .
H5A H 0.214768 0.698172 0.392287 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2280(3) 0.5533(3) 0.3081(3) 0.0364(9) Uani 1 1 d . . . . .
H6 H 0.248461 0.578515 0.249338 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2193(3) 0.4474(3) 0.3091(3) 0.0348(9) Uani 1 1 d . . . . .
H7 H 0.235735 0.400842 0.251680 0.042 Uiso 1 1 calc R U . . .
C8 C 0.1862(3) 0.4065(3) 0.3939(3) 0.0274(8) Uani 1 1 d . . . . .
C9 C 0.1735(3) 0.2966(3) 0.3974(3) 0.0373(9) Uani 1 1 d . . . . .
H9 H 0.191219 0.248564 0.342363 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1362(3) 0.2591(3) 0.4788(3) 0.0401(10) Uani 1 1 d . . . . .
H10 H 0.126582 0.184429 0.478850 0.048 Uiso 1 1 calc R U . . .
C11 C 0.1115(3) 0.3288(3) 0.5627(3) 0.0343(9) Uani 1 1 d . . . . .
H11 H 0.084490 0.300967 0.618543 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1268(3) 0.4377(3) 0.5636(3) 0.0243(7) Uani 1 1 d . . . . .
C13 C 0.1629(3) 0.4781(3) 0.4795(2) 0.0207(7) Uani 1 1 d . . . . .
C14 C 0.1037(3) 0.5124(3) 0.6537(3) 0.0232(7) Uani 1 1 d . . . . .
C15 C 0.4346(3) 0.7485(3) 0.9702(2) 0.0172(6) Uani 1 1 d . . . . .
C16 C 0.3287(3) 0.6969(3) 0.9945(2) 0.0210(7) Uani 1 1 d . . . . .
H16 H 0.270931 0.719035 0.976097 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3059(3) 0.6140(3) 1.0450(3) 0.0265(8) Uani 1 1 d . . . . .
H17 H 0.232650 0.579104 1.059693 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3895(3) 0.5818(3) 1.0741(3) 0.0296(8) Uani 1 1 d . . . . .
H18 H 0.374168 0.525294 1.109060 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4958(3) 0.6330(3) 1.0514(3) 0.0280(8) Uani 1 1 d . . . . .
H19 H 0.554214 0.612598 1.072111 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5170(3) 0.7137(3) 0.9989(2) 0.0202(7) Uani 1 1 d . . . . .
C21 C 0.7583(3) 0.8616(3) 0.9002(2) 0.0174(6) Uani 1 1 d . . . . .
C22 C 0.8320(3) 0.8141(3) 0.9219(2) 0.0222(7) Uani 1 1 d . . . . .
H22 H 0.809358 0.754184 0.953041 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9383(3) 0.8550(3) 0.8975(2) 0.0228(7) Uani 1 1 d . . . . .
H23 H 0.989251 0.823793 0.913045 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9709(3) 0.9410(3) 0.8509(3) 0.0248(7) Uani 1 1 d . . . . .
H24 H 1.044046 0.968417 0.834288 0.030 Uiso 1 1 calc R U . . .
C25 C 0.8974(3) 0.9872(3) 0.8283(3) 0.0264(8) Uani 1 1 d . . . . .
H25 H 0.919773 1.045798 0.795647 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7912(3) 0.9481(3) 0.8534(3) 0.0237(7) Uani 1 1 d . . . . .
H26 H 0.740932 0.980382 0.838661 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5247(3) 0.9423(3) 0.7710(2) 0.0184(7) Uani 1 1 d . . . . .
C28 C 0.5522(3) 1.0574(3) 0.7820(3) 0.0247(7) Uani 1 1 d . . . . .
H28 H 0.545519 1.105712 0.845081 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5895(3) 1.1033(3) 0.7022(3) 0.0270(8) Uani 1 1 d . . . . .
H29 H 0.607669 1.182262 0.711230 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6002(3) 1.0349(3) 0.6100(3) 0.0304(8) Uani 1 1 d . . . . .
H30 H 0.626583 1.066669 0.556110 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5718(3) 0.9190(3) 0.5968(3) 0.0296(8) Uani 1 1 d . . . . .
H31 H 0.578277 0.870942 0.533435 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5340(3) 0.8737(3) 0.6769(3) 0.0225(7) Uani 1 1 d . . . . .
C33 C 0.4526(3) 0.5936(3) 0.7029(2) 0.0208(7) Uani 1 1 d . . . . .
C34 C 0.5115(3) 0.5465(3) 0.6390(3) 0.0263(8) Uani 1 1 d . . . . .
H34 H 0.565881 0.592351 0.607234 0.032 Uiso 1 1 calc R U . . .
C35 C 0.4899(3) 0.4320(3) 0.6223(3) 0.0302(8) Uani 1 1 d . . . . .
H35 H 0.529406 0.399156 0.578154 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4119(3) 0.3650(3) 0.6686(3) 0.0287(8) Uani 1 1 d . . . . .
H36 H 0.397939 0.286574 0.656829 0.034 Uiso 1 1 calc R U . . .
C37 C 0.3541(3) 0.4131(3) 0.7326(3) 0.0290(8) Uani 1 1 d . . . . .
H37 H 0.300074 0.367169 0.764554 0.035 Uiso 1 1 calc R U . . .
C38 C 0.3743(3) 0.5272(3) 0.7503(2) 0.0235(7) Uani 1 1 d . . . . .
H38 H 0.334809 0.559896 0.794646 0.028 Uiso 1 1 calc R U . . .
C39 C 0.0079(3) 0.3508(3) 0.8897(3) 0.0283(8) Uani 1 1 d . . . . .
H39 H 0.032376 0.425603 0.874314 0.034 Uiso 1 1 calc R U . . .
C40 C 0.1753(3) 0.9927(3) 0.6171(3) 0.0382(9) Uani 1 1 d . . . . .
H40 H 0.131898 0.919374 0.632328 0.046 Uiso 1 1 calc R U . A 1
Cl4A Cl 0.32050(9) 1.03691(9) 0.65949(9) 0.0316(3) Uani 0.810(2) 1 d . . P B 1
Cl5A Cl 0.13251(11) 1.09639(10) 0.68074(10) 0.0350(3) Uani 0.810(2) 1 d . . P B
1
Cl6A Cl 0.14459(10) 0.96530(10) 0.47545(9) 0.0355(3) Uani 0.810(2) 1 d . . P B 1
Cl4B Cl 0.2677(7) 1.1087(7) 0.7817(6) 0.074(2) Uiso 0.190(2) 1 d . . P B 2
Cl5B Cl 0.0620(7) 1.0431(7) 0.6389(6) 0.0602(19) Uiso 0.190(2) 1 d . . P B 2
Cl6B Cl 0.2434(8) 1.0258(9) 0.5474(8) 0.100(3) Uiso 0.190(2) 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
O5 Sn1 C15 103.78(10) . . ?
O5 Sn1 C27 104.63(10) . . ?
C15 Sn1 C27 151.33(11) . . ?
O5 Sn1 O5 69.11(9) . 2_677 ?
C15 Sn1 O5 96.62(10) . 2_677 ?
C27 Sn1 O5 96.96(10) . 2_677 ?
O5 Sn1 O1 83.02(8) . . ?
C15 Sn1 O1 88.35(10) . . ?
C27 Sn1 O1 91.32(10) . . ?
O5 Sn1 O1 152.09(7) 2_677 . ?
C1 O1 Sn1 132.1(2) . . ?
Sn1 O5 Sn1 110.89(9) . 2_677 ?
Sn1 O5 H5 124.6 . . ?
Sn1 O5 H5 124.6 2_677 . ?
C14 N1 C3 125.5(3) . . ?
C14 N1 C2 118.7(3) . . ?
C3 N1 C2 115.3(3) . . ?
N3 N2 C20 115.2(3) . . ?
N2 N3 C21 113.5(2) . . ?
N5 N4 C32 114.2(3) . . ?
N4 N5 C33 113.8(3) . . ?
O2 C1 O1 127.5(3) . . ?
O2 C1 C2 116.6(3) . . ?
O1 C1 C2 115.9(3) . . ?
N1 C2 C1 113.4(3) . . ?
N1 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
O3 C3 N1 119.9(3) . . ?
O3 C3 C4 123.2(3) . . ?
N1 C3 C4 116.8(3) . . ?
C5 C4 C13 120.5(3) . . ?
C5 C4 C3 119.5(3) . . ?
C13 C4 C3 119.9(3) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 123.1(3) . . ?
C7 C8 C13 118.6(3) . . ?
C9 C8 C13 118.3(3) . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 C14 119.5(3) . . ?
C13 C12 C14 119.8(3) . . ?
C4 C13 C12 121.3(3) . . ?
C4 C13 C8 119.2(3) . . ?
C12 C13 C8 119.5(3) . . ?
O4 C14 N1 120.5(3) . . ?
O4 C14 C12 123.2(3) . . ?
N1 C14 C12 116.4(3) . . ?
C16 C15 C20 117.4(3) . . ?
C16 C15 Sn1 120.9(2) . . ?
C20 C15 Sn1 121.7(2) . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 121.6(3) . . ?
C19 C20 N2 114.2(3) . . ?
C15 C20 N2 124.2(3) . . ?
C26 C21 C22 120.1(3) . . ?
C26 C21 N3 117.2(3) . . ?
C22 C21 N3 122.7(3) . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C28 C27 C32 117.9(3) . . ?
C28 C27 Sn1 120.0(2) . . ?
C32 C27 Sn1 122.2(2) . . ?
C27 C28 C29 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 119.7(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 121.4(3) . . ?
C27 C32 N4 124.5(3) . . ?
C31 C32 N4 114.1(3) . . ?
C38 C33 C34 120.4(3) . . ?
C38 C33 N5 117.5(3) . . ?
C34 C33 N5 122.0(3) . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.3(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C33 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C33 C38 H38 120.3 . . ?
Cl1 C39 Cl3 111.19(19) . . ?
Cl1 C39 Cl2 109.54(19) . . ?
Cl3 C39 Cl2 109.66(19) . . ?
Cl1 C39 H39 108.8 . . ?
Cl3 C39 H39 108.8 . . ?
Cl2 C39 H39 108.8 . . ?
Cl5A C40 Cl4A 112.0(2) . . ?
Cl5A C40 Cl6A 109.4(2) . . ?
Cl4A C40 Cl6A 108.7(2) . . ?
Cl6B C40 Cl5B 120.0(5) . . ?
Cl6B C40 Cl4B 108.8(5) . . ?
Cl5B C40 Cl4B 87.2(3) . . ?
Cl5A C40 H40 108.9 . . ?
Cl4A C40 H40 108.9 . . ?
Cl6A C40 H40 108.9 . . ?
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 O5 2.0666(19) . ?
Sn1 C15 2.113(3) . ?
Sn1 C27 2.120(3) . ?
Sn1 O5 2.152(2) 2_677 ?
Sn1 O1 2.208(2) . ?
Cl1 C39 1.753(3) . ?
Cl2 C39 1.772(3) . ?
Cl3 C39 1.756(4) . ?
O1 C1 1.271(4) . ?
O2 C1 1.229(4) . ?
O3 C3 1.214(4) . ?
O4 C14 1.215(4) . ?
O5 H5 0.9500 . ?
N1 C14 1.393(4) . ?
N1 C3 1.394(4) . ?
N1 C2 1.457(4) . ?
N2 N3 1.262(4) . ?
N2 C20 1.425(4) . ?
N3 C21 1.436(4) . ?
N4 N5 1.255(4) . ?
N4 C32 1.430(4) . ?
N5 C33 1.437(4) . ?
C1 C2 1.522(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.469(4) . ?
C4 C5 1.378(4) . ?
C4 C13 1.406(4) . ?
C5 C6 1.395(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.369(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(5) . ?
C8 C13 1.422(4) . ?
C9 C10 1.359(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.407(5) . ?
C12 C14 1.482(5) . ?
C15 C16 1.394(4) . ?
C15 C20 1.394(4) . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C21 C26 1.388(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 C32 1.393(4) . ?
C28 C29 1.393(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(5) . ?
C31 H31 0.9500 . ?
C33 C38 1.385(5) . ?
C33 C34 1.389(4) . ?
C34 C35 1.385(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39 1.0000 . ?
C40 Cl6B 1.379(10) . ?
C40 Cl5A 1.736(4) . ?
C40 Cl4A 1.743(4) . ?
C40 Cl6A 1.806(4) . ?
C40 Cl5B 1.870(8) . ?
C40 Cl4B 2.227(9) . ?
C40 H40 1.0000 . ?
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
C20 N2 N3 C21 -178.6(2) . . . . ?
C32 N4 N5 C33 -176.8(3) . . . . ?
Sn1 O1 C1 O2 4.4(6) . . . . ?
Sn1 O1 C1 C2 -173.5(2) . . . . ?
C14 N1 C2 C1 99.0(3) . . . . ?
C3 N1 C2 C1 -73.8(4) . . . . ?
O2 C1 C2 N1 165.7(3) . . . . ?
O1 C1 C2 N1 -16.3(4) . . . . ?
C14 N1 C3 O3 -175.4(3) . . . . ?
C2 N1 C3 O3 -3.2(4) . . . . ?
C14 N1 C3 C4 5.9(4) . . . . ?
C2 N1 C3 C4 178.1(3) . . . . ?
O3 C3 C4 C5 -2.8(5) . . . . ?
N1 C3 C4 C5 175.9(3) . . . . ?
O3 C3 C4 C13 178.7(3) . . . . ?
N1 C3 C4 C13 -2.7(4) . . . . ?
C13 C4 C5 C6 -0.4(5) . . . . ?
C3 C4 C5 C6 -178.9(3) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C5 C6 C7 C8 1.7(6) . . . . ?
C6 C7 C8 C9 178.5(4) . . . . ?
C6 C7 C8 C13 -0.5(5) . . . . ?
C7 C8 C9 C10 -176.8(3) . . . . ?
C13 C8 C9 C10 2.2(5) . . . . ?
C8 C9 C10 C11 -1.4(6) . . . . ?
C9 C10 C11 C12 -0.9(6) . . . . ?
C10 C11 C12 C13 2.2(5) . . . . ?
C10 C11 C12 C14 -178.4(3) . . . . ?
C5 C4 C13 C12 -177.8(3) . . . . ?
C3 C4 C13 C12 0.8(5) . . . . ?
C5 C4 C13 C8 1.5(5) . . . . ?
C3 C4 C13 C8 180.0(3) . . . . ?
C11 C12 C13 C4 177.9(3) . . . . ?
C14 C12 C13 C4 -1.5(5) . . . . ?
C11 C12 C13 C8 -1.3(5) . . . . ?
C14 C12 C13 C8 179.3(3) . . . . ?
C7 C8 C13 C4 -1.0(5) . . . . ?
C9 C8 C13 C4 179.9(3) . . . . ?
C7 C8 C13 C12 178.2(3) . . . . ?
C9 C8 C13 C12 -0.9(5) . . . . ?
C3 N1 C14 O4 173.3(3) . . . . ?
C2 N1 C14 O4 1.3(4) . . . . ?
C3 N1 C14 C12 -6.6(4) . . . . ?
C2 N1 C14 C12 -178.6(3) . . . . ?
C11 C12 C14 O4 4.9(5) . . . . ?
C13 C12 C14 O4 -175.7(3) . . . . ?
C11 C12 C14 N1 -175.3(3) . . . . ?
C13 C12 C14 N1 4.1(4) . . . . ?
C20 C15 C16 C17 -0.2(4) . . . . ?
Sn1 C15 C16 C17 -179.4(2) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C18 C19 C20 C15 2.0(5) . . . . ?
C18 C19 C20 N2 -177.0(3) . . . . ?
C16 C15 C20 C19 -1.3(5) . . . . ?
Sn1 C15 C20 C19 177.9(2) . . . . ?
C16 C15 C20 N2 177.5(3) . . . . ?
Sn1 C15 C20 N2 -3.3(4) . . . . ?
N3 N2 C20 C19 176.7(3) . . . . ?
N3 N2 C20 C15 -2.2(4) . . . . ?
N2 N3 C21 C26 -172.8(3) . . . . ?
N2 N3 C21 C22 7.5(4) . . . . ?
C26 C21 C22 C23 0.8(5) . . . . ?
N3 C21 C22 C23 -179.6(3) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C21 -0.7(5) . . . . ?
C22 C21 C26 C25 0.0(5) . . . . ?
N3 C21 C26 C25 -179.7(3) . . . . ?
C32 C27 C28 C29 -0.9(5) . . . . ?
Sn1 C27 C28 C29 179.9(2) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 C31 0.9(5) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C28 C27 C32 C31 1.3(5) . . . . ?
Sn1 C27 C32 C31 -179.6(3) . . . . ?
C28 C27 C32 N4 179.8(3) . . . . ?
Sn1 C27 C32 N4 -1.0(4) . . . . ?
C30 C31 C32 C27 -0.6(5) . . . . ?
C30 C31 C32 N4 -179.3(3) . . . . ?
N5 N4 C32 C27 3.6(5) . . . . ?
N5 N4 C32 C31 -177.7(3) . . . . ?
N4 N5 C33 C38 -156.1(3) . . . . ?
N4 N5 C33 C34 25.0(4) . . . . ?
C38 C33 C34 C35 0.8(5) . . . . ?
N5 C33 C34 C35 179.6(3) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C36 C37 C38 C33 0.4(5) . . . . ?
C34 C33 C38 C37 -0.7(5) . . . . ?
N5 C33 C38 C37 -179.6(3) . . . . ?
