#------------------------------------------------------------------------------
#$Date: 2021-06-06 19:14:43 +0300 (Sun, 06 Jun 2021) $
#$Revision: 266200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/23/2022351.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022351
loop_
_publ_author_name
'Linden, Anthony'
'Basu Baul, Tushar S.'
_publ_section_title
;
 Structural diversity among some dialkyltin(IV) benzoate and related
 derivatives
;
_journal_coeditor_code           OV3150
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              209
_journal_page_last               220
_journal_paper_doi               10.1107/S2053229621003545
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Sn (C7 H7)2 (C13 H8 Br N2 O3)2]'
_chemical_formula_moiety         'C40 H30 Br2 N4 O6 Sn'
_chemical_formula_sum            'C40 H30 Br2 N4 O6 Sn'
_chemical_formula_weight         941.19
_chemical_name_systematic
;
Dibenzylbis{(E)-5-[(4-bromophenyl)diazenyl]-2-hydroxybenzoato}tin(IV)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.0174(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.68160(10)
_cell_length_b                   12.57670(10)
_cell_length_c                   22.5401(2)
_cell_measurement_reflns_used    89697
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     3708.65(5)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
DENZO-SMN and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015), Mercury (Macrae et al.,
2020) and PLATON
(Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      160(2)
_diffrn_detector                 '65 mm CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'Nonius FR590 sealed tube generator'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            107473
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_min         2.044
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.897
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.873
_refine_ls_extinction_coef       0.00044(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0316
_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)+(0.0342P)²+2.2611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                8598
_reflns_number_total             10845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ov3150sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2022350--2022354.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022351
_cod_database_fobs_code          2022351
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 1.12288(2) 0.92949(2) 0.21744(2) 0.02364(5) Uani d 1 . .
Br Br1 0.35337(2) 0.38616(2) -0.16642(2) 0.04522(8) Uani d 1 . .
Br Br2 0.24024(2) 1.11571(2) -0.12676(2) 0.04297(7) Uani d 1 . .
O O1 1.03424(11) 0.81362(11) 0.15792(7) 0.0267(3) Uani d 1 . .
O O2 1.18264(11) 0.73803(12) 0.20301(7) 0.0295(3) Uani d 1 . .
O O3 1.21624(12) 0.54381(14) 0.17681(8) 0.0341(4) Uani d 1 . .
H H3 1.227(2) 0.600(2) 0.1896(14) 0.043(9) Uiso d 1 . .
O O4 0.99008(11) 1.02063(12) 0.17848(7) 0.0287(3) Uani d 1 . .
O O5 1.10390(12) 1.12542(12) 0.23962(7) 0.0336(4) Uani d 1 . .
O O6 1.06615(14) 1.32629(15) 0.24788(9) 0.0413(4) Uani d 1 . .
H H6 1.095(2) 1.273(3) 0.2523(14) 0.048(9) Uiso d 1 . .
N N1 0.81504(14) 0.53194(15) 0.02420(8) 0.0293(4) Uani d 1 . .
N N2 0.79016(14) 0.44594(15) -0.00499(9) 0.0312(4) Uani d 1 . .
N N3 0.67967(13) 1.26118(15) 0.08248(8) 0.0290(4) Uani d 1 . .
N N4 0.66500(14) 1.17649(15) 0.05176(9) 0.0304(4) Uani d 1 . .
C C1 1.09302(15) 0.73155(16) 0.16653(9) 0.0241(4) Uani d 1 . .
C C2 1.05433(16) 0.63236(16) 0.13312(9) 0.0246(4) Uani d 1 . .
C C3 1.11879(16) 0.54387(17) 0.13959(10) 0.0275(4) Uani d 1 . .
C C4 1.08292(18) 0.45075(18) 0.10642(11) 0.0336(5) Uani d 1 . .
H H4 1.126847 0.390942 0.110629 0.040 Uiso calc 1 . .
C C5 0.98481(18) 0.44523(18) 0.06788(11) 0.0326(5) Uani d 1 . .
H H5 0.961411 0.381945 0.045143 0.039 Uiso calc 1 . .
C C6 0.91881(16) 0.53244(18) 0.06183(10) 0.0283(4) Uani d 1 . .
C C7 0.95369(16) 0.62502(16) 0.09410(9) 0.0261(4) Uani d 1 . .
H H7 0.909103 0.684281 0.089839 0.031 Uiso calc 1 . .
C C8 0.68605(16) 0.43989(17) -0.04158(10) 0.0282(4) Uani d 1 . .
C C9 0.66170(19) 0.35179(19) -0.08038(11) 0.0353(5) Uani d 1 . .
H H9 0.713574 0.302189 -0.081361 0.042 Uiso calc 1 . .
C C10 0.56283(18) 0.33562(19) -0.11754(11) 0.0347(5) Uani d 1 . .
H H10 0.546201 0.275366 -0.144009 0.042 Uiso calc 1 . .
C C11 0.48879(17) 0.40869(18) -0.11544(10) 0.0312(5) Uani d 1 . .
C C12 0.51050(17) 0.49732(18) -0.07683(10) 0.0316(5) Uani d 1 . .
H H12 0.458157 0.546255 -0.075751 0.038 Uiso calc 1 . .
C C13 0.61031(17) 0.51274(18) -0.03988(10) 0.0313(5) Uani d 1 . .
H H13 0.626884 0.573038 -0.013445 0.038 Uiso calc 1 . .
C C14 1.01655(16) 1.11307(17) 0.20191(10) 0.0270(4) Uani d 1 . .
C C15 0.94456(15) 1.20272(16) 0.18346(9) 0.0246(4) Uani d 1 . .
C C16 0.97321(17) 1.30496(17) 0.20791(10) 0.0295(4) Uani d 1 . .
C C17 0.90408(19) 1.38837(18) 0.19048(11) 0.0348(5) Uani d 1 . .
H H17 0.922534 1.457432 0.207046 0.042 Uiso calc 1 . .
C C18 0.80892(18) 1.37121(18) 0.14927(11) 0.0312(5) Uani d 1 . .
H H18 0.762175 1.428724 0.137696 0.037 Uiso calc 1 . .
C C19 0.78022(16) 1.27034(17) 0.12426(9) 0.0258(4) Uani d 1 . .
C C20 0.84821(15) 1.18649(17) 0.14157(9) 0.0252(4) Uani d 1 . .
H H20 0.829109 1.117652 0.124835 0.030 Uiso calc 1 . .
C C21 0.56306(16) 1.16501(18) 0.01224(10) 0.0289(4) Uani d 1 . .
C C22 0.47863(17) 1.21300(19) 0.02333(11) 0.0338(5) Uani d 1 . .
H H22 0.487192 1.256449 0.058965 0.041 Uiso calc 1 . .
C C23 0.38202(18) 1.1977(2) -0.01744(12) 0.0371(5) Uani d 1 . .
H H23 0.324028 1.230242 -0.010048 0.045 Uiso calc 1 . .
C C24 0.37124(17) 1.13422(18) -0.06909(11) 0.0326(5) Uani d 1 . .
C C25 0.45375(19) 1.0834(2) -0.07959(11) 0.0382(5) Uani d 1 . .
H H25 0.444656 1.038832 -0.114839 0.046 Uiso calc 1 . .
C C26 0.55027(19) 1.0977(2) -0.03824(12) 0.0364(5) Uani d 1 . .
H H26 0.607427 1.061489 -0.044466 0.044 Uiso calc 1 . .
C C27 1.23394(17) 0.9824(2) 0.17457(11) 0.0345(5) Uani d 1 . .
H H271 1.274498 1.040539 0.199706 0.041 Uiso calc 1 . .
H H272 1.281210 0.923037 0.174009 0.041 Uiso calc 1 . .
C C28 1.18727(16) 1.02131(18) 0.10939(10) 0.0289(4) Uani d 1 . .
C C29 1.15565(19) 1.1265(2) 0.09827(11) 0.0367(5) Uani d 1 . .
H H29 1.163412 1.173705 0.132262 0.044 Uiso calc 1 . .
C C30 1.1131(2) 1.1634(2) 0.03845(12) 0.0470(7) Uani d 1 . .
H H30 1.091423 1.235306 0.031672 0.056 Uiso calc 1 . .
C C31 1.1021(2) 1.0965(3) -0.01115(13) 0.0511(7) Uani d 1 . .
H H31 1.073282 1.122162 -0.052203 0.061 Uiso calc 1 . .
C C32 1.1324(2) 0.9933(3) -0.00152(13) 0.0537(8) Uani d 1 . .
H H32 1.124292 0.946947 -0.035900 0.064 Uiso calc 1 . .
C C33 1.1756(2) 0.9551(2) 0.05899(13) 0.0436(6) Uani d 1 . .
H H33 1.197067 0.883071 0.065309 0.052 Uiso calc 1 . .
C C34 1.11013(17) 0.88479(18) 0.30603(10) 0.0295(5) Uani d 1 . .
H H341 1.177731 0.861067 0.332684 0.035 Uiso calc 1 . .
H H342 1.089104 0.947379 0.325971 0.035 Uiso calc 1 . .
C C35 1.03402(16) 0.79736(17) 0.30103(9) 0.0262(4) Uani d 1 . .
C C36 1.06646(18) 0.69271(18) 0.31317(11) 0.0316(5) Uani d 1 . .
H H36 1.137571 0.677401 0.326086 0.038 Uiso calc 1 . .
C C37 0.9968(2) 0.6103(2) 0.30672(12) 0.0387(5) Uani d 1 . .
H H37 1.020131 0.539084 0.314606 0.046 Uiso calc 1 . .
C C38 0.89273(19) 0.6322(2) 0.28872(11) 0.0376(5) Uani d 1 . .
H H38 0.844633 0.576106 0.284560 0.045 Uiso calc 1 . .
C C39 0.85972(18) 0.7355(2) 0.27695(10) 0.0355(5) Uani d 1 . .
H H39 0.788575 0.750619 0.264705 0.043 Uiso calc 1 . .
C C40 0.92922(17) 0.81773(19) 0.28278(10) 0.0308(5) Uani d 1 . .
H H40 0.905311 0.888640 0.274277 0.037 Uiso calc 1 . .
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'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Sn1 O2 . . 54.69(5) y
O1 Sn1 O4 . . 81.12(6) y
O1 Sn1 O5 . . 136.25(5) y
O1 Sn1 C27 . . 106.31(8) y
O1 Sn1 C34 . . 102.97(7) y
O2 Sn1 O4 . . 135.78(5) y
O2 Sn1 O5 . . 168.06(5) y
O2 Sn1 C27 . . 86.57(8) y
O2 Sn1 C34 . . 89.30(7) y
O4 Sn1 O5 . . 55.27(5) y
O4 Sn1 C27 . . 106.44(7) y
O4 Sn1 C34 . . 103.69(8) y
O5 Sn1 C27 . . 85.08(8) y
O5 Sn1 C34 . . 91.74(7) y
C27 Sn1 C34 . . 140.54(9) y
O1 Sn1 O3 . 2_755 164.01(5) ?
O4 Sn1 O3 . 2_755 113.64(5) ?
C34 Sn1 O3 . 2_755 68.56(7) ?
C27 Sn1 O3 . 2_755 76.28(7) ?
O5 Sn1 O3 . 2_755 59.16(5) ?
O2 Sn1 O3 . 2_755 110.47(5) ?
C1 O1 Sn1 . . 103.93(12) ?
C1 O2 Sn1 . . 81.95(12) ?
C3 O3 Sn1 . 2_745 146.18(14) ?
C3 O3 H3 . . 106(2) ?
Sn1 O3 H3 2_745 . 97(2) ?
C14 O4 Sn1 . . 102.46(12) ?
C14 O5 Sn1 . . 83.04(12) ?
C16 O6 H6 . . 105(2) ?
N2 N1 C6 . . 112.60(18) ?
N1 N2 C8 . . 114.82(18) ?
N4 N3 C19 . . 113.63(18) ?
N3 N4 C21 . . 113.59(18) ?
O2 C1 O1 . . 119.38(18) ?
O2 C1 C2 . . 121.50(18) ?
O1 C1 C2 . . 119.12(17) ?
C3 C2 C7 . . 119.04(19) ?
C3 C2 C1 . . 119.90(18) ?
C7 C2 C1 . . 121.06(19) ?
O3 C3 C4 . . 117.35(19) ?
O3 C3 C2 . . 122.80(19) ?
C4 C3 C2 . . 119.85(19) ?
C5 C4 C3 . . 120.4(2) ?
C5 C4 H4 . . 119.8 ?
C3 C4 H4 . . 119.8 ?
C4 C5 C6 . . 120.4(2) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C7 C6 C5 . . 119.6(2) ?
C7 C6 N1 . . 116.58(19) ?
C5 C6 N1 . . 123.8(2) ?
C6 C7 C2 . . 120.65(19) ?
C6 C7 H7 . . 119.7 ?
C2 C7 H7 . . 119.7 ?
C9 C8 C13 . . 119.9(2) ?
C9 C8 N2 . . 115.0(2) ?
C13 C8 N2 . . 125.13(19) ?
C10 C9 C8 . . 120.7(2) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C11 C10 C9 . . 118.7(2) ?
C11 C10 H10 . . 120.7 ?
C9 C10 H10 . . 120.7 ?
C10 C11 C12 . . 122.1(2) ?
C10 C11 Br1 . . 118.52(17) ?
C12 C11 Br1 . . 119.42(18) ?
C13 C12 C11 . . 118.6(2) ?
C13 C12 H12 . . 120.7 ?
C11 C12 H12 . . 120.7 ?
C12 C13 C8 . . 120.0(2) ?
C12 C13 H13 . . 120.0 ?
C8 C13 H13 . . 120.0 ?
O5 C14 O4 . . 119.19(19) ?
O5 C14 C15 . . 121.37(19) ?
O4 C14 C15 . . 119.44(18) ?
C20 C15 C16 . . 119.90(19) ?
C20 C15 C14 . . 120.02(18) ?
C16 C15 C14 . . 120.08(18) ?
O6 C16 C17 . . 117.9(2) ?
O6 C16 C15 . . 122.8(2) ?
C17 C16 C15 . . 119.34(19) ?
C18 C17 C16 . . 120.2(2) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C17 C18 C19 . . 120.9(2) ?
C17 C18 H18 . . 119.6 ?
C19 C18 H18 . . 119.6 ?
C20 C19 C18 . . 119.44(19) ?
C20 C19 N3 . . 124.27(19) ?
C18 C19 N3 . . 116.27(19) ?
C19 C20 C15 . . 120.24(19) ?
C19 C20 H20 . . 119.9 ?
C15 C20 H20 . . 119.9 ?
C26 C21 C22 . . 120.0(2) ?
C26 C21 N4 . . 116.1(2) ?
C22 C21 N4 . . 123.8(2) ?
C23 C22 C21 . . 120.2(2) ?
C23 C22 H22 . . 119.9 ?
C21 C22 H22 . . 119.9 ?
C24 C23 C22 . . 119.0(2) ?
C24 C23 H23 . . 120.5 ?
C22 C23 H23 . . 120.5 ?
C25 C24 C23 . . 121.5(2) ?
C25 C24 Br2 . . 118.91(18) ?
C23 C24 Br2 . . 119.64(18) ?
C24 C25 C26 . . 119.4(2) ?
C24 C25 H25 . . 120.3 ?
C26 C25 H25 . . 120.3 ?
C25 C26 C21 . . 119.8(2) ?
C25 C26 H26 . . 120.1 ?
C21 C26 H26 . . 120.1 ?
C28 C27 Sn1 . . 112.94(14) ?
C28 C27 H271 . . 109.0 ?
Sn1 C27 H271 . . 109.0 ?
C28 C27 H272 . . 109.0 ?
Sn1 C27 H272 . . 109.0 ?
H271 C27 H272 . . 107.8 ?
C33 C28 C29 . . 118.1(2) ?
C33 C28 C27 . . 121.5(2) ?
C29 C28 C27 . . 120.4(2) ?
C30 C29 C28 . . 120.9(2) ?
C30 C29 H29 . . 119.5 ?
C28 C29 H29 . . 119.5 ?
C31 C30 C29 . . 120.2(3) ?
C31 C30 H30 . . 119.9 ?
C29 C30 H30 . . 119.9 ?
C32 C31 C30 . . 120.0(3) ?
C32 C31 H31 . . 120.0 ?
C30 C31 H31 . . 120.0 ?
C31 C32 C33 . . 120.3(3) ?
C31 C32 H32 . . 119.9 ?
C33 C32 H32 . . 119.9 ?
C28 C33 C32 . . 120.5(3) ?
C28 C33 H33 . . 119.7 ?
C32 C33 H33 . . 119.7 ?
C35 C34 Sn1 . . 111.69(14) ?
C35 C34 H341 . . 109.3 ?
Sn1 C34 H341 . . 109.3 ?
C35 C34 H342 . . 109.3 ?
Sn1 C34 H342 . . 109.3 ?
H341 C34 H342 . . 107.9 ?
C36 C35 C40 . . 118.3(2) ?
C36 C35 C34 . . 120.4(2) ?
C40 C35 C34 . . 121.3(2) ?
C37 C36 C35 . . 121.1(2) ?
C37 C36 H36 . . 119.4 ?
C35 C36 H36 . . 119.4 ?
C36 C37 C38 . . 119.8(2) ?
C36 C37 H37 . . 120.1 ?
C38 C37 H37 . . 120.1 ?
C39 C38 C37 . . 119.6(2) ?
C39 C38 H38 . . 120.2 ?
C37 C38 H38 . . 120.2 ?
C38 C39 C40 . . 120.6(2) ?
C38 C39 H39 . . 119.7 ?
C40 C39 H39 . . 119.7 ?
C39 C40 C35 . . 120.6(2) ?
C39 C40 H40 . . 119.7 ?
C35 C40 H40 . . 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 O1 . 2.1077(14) y
Sn1 O2 . 2.5939(15) y
Sn1 O4 . 2.1100(14) y
Sn1 O5 . 2.5426(16) y
Sn1 C27 . 2.132(2) y
Sn1 C34 . 2.130(2) y
Sn1 O3 2_755 3.0858(16) y
Br1 C11 . 1.894(2) ?
Br2 C24 . 1.895(2) ?
O1 C1 . 1.288(2) ?
O2 C1 . 1.263(2) ?
O3 C3 . 1.352(3) ?
O3 H3 . 0.77(3) ?
O4 C14 . 1.284(3) ?
O5 C14 . 1.257(2) ?
O6 C16 . 1.353(3) ?
O6 H6 . 0.76(3) ?
N1 N2 . 1.260(3) y
N1 C6 . 1.425(3) ?
N2 C8 . 1.424(3) ?
N3 N4 . 1.254(3) ?
N3 C19 . 1.426(3) ?
N4 C21 . 1.425(3) ?
C1 C2 . 1.473(3) ?
C2 C3 . 1.401(3) ?
C2 C7 . 1.403(3) ?
C3 C4 . 1.399(3) ?
C4 C5 . 1.371(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.402(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.382(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.390(3) ?
C8 C13 . 1.392(3) ?
C9 C10 . 1.382(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.379(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.392(3) ?
C12 C13 . 1.389(3) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 C15 . 1.475(3) ?
C15 C20 . 1.394(3) ?
C15 C16 . 1.409(3) ?
C16 C17 . 1.390(3) ?
C17 C18 . 1.377(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.397(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.385(3) ?
C20 H20 . 0.9500 ?
C21 C26 . 1.388(3) ?
C21 C22 . 1.389(3) ?
C22 C23 . 1.385(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.383(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.377(4) ?
C25 C26 . 1.387(3) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 C28 . 1.502(3) ?
C27 H271 . 0.9900 ?
C27 H272 . 0.9900 ?
C28 C33 . 1.379(3) ?
C28 C29 . 1.392(3) ?
C29 C30 . 1.383(3) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.372(4) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.360(5) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.403(4) ?
C32 H32 . 0.9500 ?
C33 H33 . 0.9500 ?
C34 C35 . 1.496(3) ?
C34 H341 . 0.9900 ?
C34 H342 . 0.9900 ?
C35 C36 . 1.390(3) ?
C35 C40 . 1.395(3) ?
C36 C37 . 1.387(3) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.389(4) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.376(4) ?
C38 H38 . 0.9500 ?
C39 C40 . 1.385(3) ?
C39 H39 . 0.9500 ?
C40 H40 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O2 . 0.77(3) 1.89(3) 2.586(2) 152(3) yes
O3 H3 O5 2_745 0.77(3) 2.42(3) 2.818(2) 114(3) yes
O6 H6 O5 . 0.76(3) 1.89(3) 2.596(2) 153(3) yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 N2 C8 . . . . 177.82(18) ?
C19 N3 N4 C21 . . . . 177.10(18) ?
Sn1 O2 C1 O1 . . . . 1.81(17) ?
Sn1 O2 C1 C2 . . . . -178.70(19) ?
Sn1 O1 C1 O2 . . . . -2.3(2) ?
Sn1 O1 C1 C2 . . . . 178.23(15) ?
O2 C1 C2 C3 . . . . -2.6(3) ?
O1 C1 C2 C3 . . . . 176.92(19) ?
O2 C1 C2 C7 . . . . 178.11(19) ?
O1 C1 C2 C7 . . . . -2.4(3) ?
Sn1 O3 C3 C4 2_745 . . . -52.7(3) ?
Sn1 O3 C3 C2 2_745 . . . 127.6(2) ?
C7 C2 C3 O3 . . . . -179.1(2) ?
C1 C2 C3 O3 . . . . 1.6(3) ?
C7 C2 C3 C4 . . . . 1.2(3) ?
C1 C2 C3 C4 . . . . -178.1(2) ?
O3 C3 C4 C5 . . . . 179.9(2) ?
C2 C3 C4 C5 . . . . -0.4(4) ?
C3 C4 C5 C6 . . . . -0.8(4) ?
C4 C5 C6 C7 . . . . 1.2(4) ?
C4 C5 C6 N1 . . . . -178.1(2) ?
N2 N1 C6 C7 . . . . 178.1(2) ?
N2 N1 C6 C5 . . . . -2.6(3) ?
C5 C6 C7 C2 . . . . -0.3(3) ?
N1 C6 C7 C2 . . . . 178.98(19) ?
C3 C2 C7 C6 . . . . -0.8(3) ?
C1 C2 C7 C6 . . . . 178.5(2) ?
N1 N2 C8 C9 . . . . 171.5(2) ?
N1 N2 C8 C13 . . . . -9.8(3) ?
C13 C8 C9 C10 . . . . 0.1(4) ?
N2 C8 C9 C10 . . . . 178.9(2) ?
C8 C9 C10 C11 . . . . 0.1(4) ?
C9 C10 C11 C12 . . . . -0.5(4) ?
C9 C10 C11 Br1 . . . . -179.97(19) ?
C10 C11 C12 C13 . . . . 0.7(4) ?
Br1 C11 C12 C13 . . . . -179.82(17) ?
C11 C12 C13 C8 . . . . -0.5(3) ?
C9 C8 C13 C12 . . . . 0.1(3) ?
N2 C8 C13 C12 . . . . -178.5(2) ?
Sn1 O5 C14 O4 . . . . 1.63(19) ?
Sn1 O5 C14 C15 . . . . -177.6(2) ?
Sn1 O4 C14 O5 . . . . -2.0(2) ?
Sn1 O4 C14 C15 . . . . 177.22(16) ?
O5 C14 C15 C20 . . . . -180.0(2) ?
O4 C14 C15 C20 . . . . 0.8(3) ?
O5 C14 C15 C16 . . . . 0.3(3) ?
O4 C14 C15 C16 . . . . -178.9(2) ?
C20 C15 C16 O6 . . . . -178.8(2) ?
C14 C15 C16 O6 . . . . 0.9(3) ?
C20 C15 C16 C17 . . . . 0.9(3) ?
C14 C15 C16 C17 . . . . -179.4(2) ?
O6 C16 C17 C18 . . . . 179.1(2) ?
C15 C16 C17 C18 . . . . -0.6(4) ?
C16 C17 C18 C19 . . . . -0.1(4) ?
C17 C18 C19 C20 . . . . 0.5(3) ?
C17 C18 C19 N3 . . . . 179.5(2) ?
N4 N3 C19 C20 . . . . -15.1(3) ?
N4 N3 C19 C18 . . . . 166.0(2) ?
C18 C19 C20 C15 . . . . -0.2(3) ?
N3 C19 C20 C15 . . . . -179.07(19) ?
C16 C15 C20 C19 . . . . -0.5(3) ?
C14 C15 C20 C19 . . . . 179.8(2) ?
N3 N4 C21 C26 . . . . 156.8(2) ?
N3 N4 C21 C22 . . . . -26.1(3) ?
C26 C21 C22 C23 . . . . -2.9(4) ?
N4 C21 C22 C23 . . . . -180.0(2) ?
C21 C22 C23 C24 . . . . -0.1(4) ?
C22 C23 C24 C25 . . . . 2.2(4) ?
C22 C23 C24 Br2 . . . . -178.11(19) ?
C23 C24 C25 C26 . . . . -1.4(4) ?
Br2 C24 C25 C26 . . . . 179.0(2) ?
C24 C25 C26 C21 . . . . -1.6(4) ?
C22 C21 C26 C25 . . . . 3.8(4) ?
N4 C21 C26 C25 . . . . -179.0(2) ?
Sn1 C27 C28 C33 . . . . -94.1(2) ?
Sn1 C27 C28 C29 . . . . 86.8(2) ?
C33 C28 C29 C30 . . . . 0.5(4) ?
C27 C28 C29 C30 . . . . 179.6(2) ?
C28 C29 C30 C31 . . . . -0.5(4) ?
C29 C30 C31 C32 . . . . 0.5(4) ?
C30 C31 C32 C33 . . . . -0.4(5) ?
C29 C28 C33 C32 . . . . -0.5(4) ?
C27 C28 C33 C32 . . . . -179.6(2) ?
C31 C32 C33 C28 . . . . 0.4(4) ?
Sn1 C34 C35 C36 . . . . 99.9(2) ?
Sn1 C34 C35 C40 . . . . -78.5(2) ?
C40 C35 C36 C37 . . . . 0.7(3) ?
C34 C35 C36 C37 . . . . -177.8(2) ?
C35 C36 C37 C38 . . . . -0.9(4) ?
C36 C37 C38 C39 . . . . 0.5(4) ?
C37 C38 C39 C40 . . . . 0.1(4) ?
C38 C39 C40 C35 . . . . -0.4(3) ?
C36 C35 C40 C39 . . . . 0.0(3) ?
C34 C35 C40 C39 . . . . 178.4(2) ?
