#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/76/2207688.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_2207688
loop_
_publ_author_name
'Linden, Anthony'
'Basu Baul, Tushar S.'
'Singh, Keisham S.'
_publ_section_title
catena-Poly[[tri-n-butyltin(IV)]-μ-2-{(E)-4-hydroxy-3-[(E)-4-methylphenyliminomethyl]phenyldiazenyl}benzoato-κ²O:O']
_journal_coeditor_code           WN2001
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2711
_journal_page_last               m2713
_journal_paper_doi               10.1107/S1600536805038675
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Sn (C4 H9)3 (C21 H16 N3 O3)]'
_chemical_formula_moiety         'C33 H43 N3 O3 Sn'
_chemical_formula_sum            'C33 H43 N3 O3 Sn'
_chemical_formula_weight         648.32
_chemical_melting_point          363
_chemical_name_systematic
;
catena-Poly[[tri-n-butyltin(IV)]-μ-2-{(E)-4-hydroxy-3-[(E)-4-
methylphenyliminomethyl]phenyldiazenyl}benzoato-κ²O:O']
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.1374(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1439(2)
_cell_length_b                   9.9908(2)
_cell_length_c                   23.2964(4)
_cell_measurement_reflns_used    128424
_cell_measurement_temperature    160.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     3177.76(10)
_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  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      160.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66753
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7241
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0367
_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)+(0.0358P)²+3.0855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                5802
_reflns_number_total             7243
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom & difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207688
_cod_database_fobs_code          2207688
loop_
_symmetry_equiv_pos_as_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_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sn 0.774037(13) 0.611360(17) 0.286107(8) 0.03024(7) Uani d . 1 . . Sn
O1 0.77966(14) 0.41666(18) 0.22272(8) 0.0339(4) Uani d . 1 . . O
O2 0.73389(14) 0.26950(17) 0.14906(8) 0.0336(4) Uani d . 1 . . O
O3 0.15605(16) 0.5405(2) 0.07258(10) 0.0443(5) Uani d . 1 . . O
H3 0.123(3) 0.598(4) 0.0473(16) 0.054(11) Uiso d . 1 . . H
N1 0.60734(16) 0.5333(2) 0.09747(10) 0.0325(5) Uani d . 1 . . N
N2 0.54042(17) 0.5955(2) 0.06051(10) 0.0352(5) Uani d . 1 . . N
N3 0.11294(17) 0.7278(2) -0.00691(10) 0.0356(5) Uani d . 1 . . N
C1 0.76186(18) 0.3858(2) 0.16920(11) 0.0287(5) Uani d . 1 . . C
C2 0.7793(2) 0.4858(3) 0.12472(11) 0.0310(6) Uani d . 1 . . C
C3 0.7025(2) 0.5619(3) 0.09050(11) 0.0315(6) Uani d . 1 . . C
C4 0.7213(2) 0.6593(3) 0.05172(12) 0.0385(6) Uani d . 1 . . C
H4 0.6694 0.7134 0.0293 0.046 Uiso calc R 1 . . H
C5 0.8150(2) 0.6764(3) 0.04619(13) 0.0430(7) Uani d . 1 . . C
H5 0.8276 0.7428 0.0200 0.052 Uiso calc R 1 . . H
C6 0.8911(2) 0.5979(3) 0.07841(13) 0.0413(7) Uani d . 1 . . C
H6 0.9552 0.6087 0.0735 0.050 Uiso calc R 1 . . H
C7 0.8732(2) 0.5035(3) 0.11778(12) 0.0354(6) Uani d . 1 . . C
H7 0.9256 0.4503 0.1403 0.043 Uiso calc R 1 . . H
C8 0.4442(2) 0.5713(3) 0.06523(12) 0.0350(6) Uani d . 1 . . C
C9 0.3730(2) 0.6504(3) 0.02861(12) 0.0348(6) Uani d . 1 . . C
H9 0.3913 0.7109 0.0020 0.042 Uiso calc R 1 . . H
C10 0.2751(2) 0.6436(3) 0.02982(12) 0.0345(6) Uani d . 1 . . C
C11 0.2490(2) 0.5511(3) 0.06889(12) 0.0362(6) Uani d . 1 . . C
C12 0.3204(2) 0.4684(3) 0.10433(13) 0.0410(7) Uani d . 1 . . C
H12 0.3023 0.4050 0.1299 0.049 Uiso calc R 1 . . H
C13 0.4167(2) 0.4777(3) 0.10266(12) 0.0382(6) Uani d . 1 . . C
H13 0.4646 0.4207 0.1269 0.046 Uiso calc R 1 . . H
C14 0.2029(2) 0.7296(3) -0.00844(12) 0.0357(6) Uani d . 1 . . C
H14 0.2226 0.7885 -0.0352 0.043 Uiso calc R 1 . . H
C15 0.0443(2) 0.8185(3) -0.04197(11) 0.0338(6) Uani d . 1 . . C
C16 0.0682(2) 0.9498(3) -0.05181(12) 0.0359(6) Uani d . 1 . . C
H16 0.1337 0.9803 -0.0373 0.043 Uiso calc R 1 . . H
C17 -0.0037(2) 1.0362(3) -0.08276(12) 0.0384(6) Uani d . 1 . . C
H17 0.0136 1.1253 -0.0899 0.046 Uiso calc R 1 . . H
C18 -0.1006(2) 0.9958(3) -0.10362(12) 0.0381(6) Uani d . 1 . . C
C19 -0.1230(2) 0.8638(3) -0.09359(13) 0.0405(7) Uani d . 1 . . C
H19 -0.1885 0.8332 -0.1081 0.049 Uiso calc R 1 . . H
C20 -0.0516(2) 0.7756(3) -0.06280(12) 0.0379(6) Uani d . 1 . . C
H20 -0.0687 0.6861 -0.0561 0.046 Uiso calc R 1 . . H
C21 -0.1787(2) 1.0914(3) -0.13559(14) 0.0477(7) Uani d . 1 . . C
H211 -0.1932 1.0755 -0.1785 0.071 Uiso calc R 1 . . H
H212 -0.1557 1.1836 -0.1269 0.071 Uiso calc R 1 . . H
H213 -0.2381 1.0775 -0.1222 0.071 Uiso calc R 1 . . H
C22 0.8823(2) 0.7082(3) 0.25076(13) 0.0356(6) Uani d . 1 . . C
H221 0.8545 0.7210 0.2075 0.043 Uiso calc R 1 . . H
H222 0.8952 0.7981 0.2690 0.043 Uiso calc R 1 . . H
C23 0.9795(2) 0.6349(3) 0.26035(13) 0.0381(6) Uani d . 1 A . C
H231 0.9672 0.5442 0.2428 0.046 Uiso calc R 1 . . H
H232 1.0090 0.6244 0.3036 0.046 Uiso calc R 1 . . H
C24 1.0523(2) 0.7072(4) 0.23287(16) 0.0503(8) Uani d D 1 . . C
H241 1.0561 0.8023 0.2452 0.060 Uiso calc PR 0.48(5) A 1 H
H242 1.0276 0.7044 0.1890 0.060 Uiso calc PR 0.48(5) A 1 H
H243 1.0747 0.7904 0.2554 0.060 Uiso calc PR 0.52(5) A 2 H
H244 1.0193 0.7324 0.1914 0.060 Uiso calc PR 0.52(5) A 2 H
C25A 1.1551(13) 0.647(3) 0.2508(15) 0.068(6) Uani d PDU 0.48(5) A 1 C
H251 1.1777 0.6414 0.2943 0.103 Uiso calc PR 0.48(5) A 1 H
H252 1.2000 0.7029 0.2358 0.103 Uiso calc PR 0.48(5) A 1 H
H253 1.1535 0.5565 0.2340 0.103 Uiso calc PR 0.48(5) A 1 H
C25B 1.1410(14) 0.619(3) 0.2335(15) 0.066(5) Uani d PDU 0.52(5) A 2 C
H254 1.1743 0.5947 0.2746 0.099 Uiso calc PR 0.52(5) A 2 H
H255 1.1864 0.6675 0.2157 0.099 Uiso calc PR 0.52(5) A 2 H
H256 1.1190 0.5371 0.2105 0.099 Uiso calc PR 0.52(5) A 2 H
C26 0.8157(2) 0.4696(3) 0.35757(13) 0.0408(7) Uani d . 1 . . C
H261 0.7868 0.4987 0.3899 0.049 Uiso calc R 1 . . H
H262 0.7863 0.3820 0.3430 0.049 Uiso calc R 1 . . H
C27 0.9244(2) 0.4493(3) 0.38374(14) 0.0463(7) Uani d . 1 . . C
H271 0.9543 0.4238 0.3513 0.056 Uiso calc R 1 . . H
H272 0.9339 0.3735 0.4121 0.056 Uiso calc R 1 . . H
C28 0.9793(2) 0.5718(4) 0.41614(14) 0.0498(8) Uani d . 1 . . C
H281 0.9629 0.6516 0.3902 0.060 Uiso calc R 1 . . H
H282 0.9580 0.5891 0.4527 0.060 Uiso calc R 1 . . H
C29 1.0890(3) 0.5494(4) 0.43236(17) 0.0667(10) Uani d . 1 . . C
H291 1.1062 0.4773 0.4618 0.100 Uiso calc R 1 . . H
H292 1.1226 0.6319 0.4491 0.100 Uiso calc R 1 . . H
H293 1.1093 0.5246 0.3967 0.100 Uiso calc R 1 . . H
C30 0.6214(2) 0.6211(3) 0.24245(12) 0.0333(6) Uani d D 1 . . C
H301 0.6053 0.7106 0.2243 0.040 Uiso calc PR 0.293(12) B 1 H
H302 0.6052 0.5536 0.2103 0.040 Uiso calc PR 0.293(12) B 1 H
H303 0.6097 0.6995 0.2155 0.040 Uiso calc PR 0.707(12) B 2 H
H304 0.6031 0.5401 0.2176 0.040 Uiso calc PR 0.707(12) B 2 H
C31A 0.5609(12) 0.595(2) 0.2866(8) 0.039(3) Uani d PDU 0.293(12) B 1 C
H311 0.5815 0.6576 0.3206 0.047 Uiso calc PR 0.293(12) B 1 H
H312 0.5730 0.5027 0.3022 0.047 Uiso calc PR 0.293(12) B 1 H
C32A 0.4514(15) 0.6135(18) 0.257(2) 0.047(3) Uani d PDU 0.293(12) B 1 C
H321 0.4341 0.5639 0.2192 0.056 Uiso calc PR 0.293(12) B 1 H
H322 0.4136 0.5740 0.2834 0.056 Uiso calc PR 0.293(12) B 1 H
C33A 0.4216(9) 0.7588(14) 0.2455(9) 0.060(3) Uani d PDU 0.293(12) B 1 C
H331 0.4264 0.8046 0.2833 0.090 Uiso calc PR 0.293(12) B 1 H
H332 0.3539 0.7633 0.2209 0.090 Uiso calc PR 0.293(12) B 1 H
H333 0.4651 0.8023 0.2246 0.090 Uiso calc PR 0.293(12) B 1 H
C31B 0.5545(6) 0.6317(10) 0.2840(4) 0.0488(18) Uani d PDU 0.707(12) B 2 C
H313 0.5697 0.7162 0.3068 0.059 Uiso calc PR 0.707(12) B 2 H
H314 0.5697 0.5570 0.3128 0.059 Uiso calc PR 0.707(12) B 2 H
C32B 0.4447(6) 0.6289(8) 0.2534(9) 0.0460(14) Uani d PDU 0.707(12) B 2 C
H323 0.4284 0.5419 0.2328 0.055 Uiso calc PR 0.707(12) B 2 H
H324 0.4080 0.6350 0.2841 0.055 Uiso calc PR 0.707(12) B 2 H
C33B 0.4110(4) 0.7405(5) 0.2086(4) 0.0542(16) Uani d PDU 0.707(12) B 2 C
H334 0.4255 0.8273 0.2286 0.081 Uiso calc PR 0.707(12) B 2 H
H335 0.3402 0.7328 0.1910 0.081 Uiso calc PR 0.707(12) B 2 H
H336 0.4453 0.7337 0.1772 0.081 Uiso calc PR 0.707(12) B 2 H
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 for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 0.0000 0.0000
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 0.0061 0.0033
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
O O 0.0106 0.0060
; International Tables for Crystallography (1992).
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
Sn Sn -0.6537 1.4246
; International Tables for Crystallography (1992).
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
C30 Sn C26 . . 115.99(11) yes
C30 Sn C22 . . 122.01(11) yes
C26 Sn C22 . . 121.00(11) yes
C30 Sn O2 . 2_655 93.88(9) yes
C26 Sn O2 . 2_655 89.67(9) yes
C22 Sn O2 . 2_655 96.22(9) yes
C30 Sn O1 . . 86.40(9) yes
C26 Sn O1 . . 84.17(9) yes
C22 Sn O1 . . 89.32(9) yes
O2 Sn O1 2_655 . 173.26(6) ?
C30 Sn O1 . 2_655 74.16(8) ?
C26 Sn O1 . 2_655 134.81(9) ?
C22 Sn O1 . 2_655 73.83(8) ?
O2 Sn O1 2_655 2_655 45.14(6) ?
O1 Sn O1 . 2_655 140.89(2) ?
C1 O1 Sn . . 140.22(16) ?
C1 O1 Sn . 2_645 73.24(14) ?
Sn O1 Sn . 2_645 139.84(7) ?
C1 O2 Sn . 2_645 117.78(16) ?
C11 O3 H3 . . 106(2) ?
N2 N1 C3 . . 112.6(2) ?
N1 N2 C8 . . 115.3(2) ?
C14 N3 C15 . . 120.6(2) ?
O1 C1 O2 . . 123.7(2) ?
O1 C1 C2 . . 119.9(2) ?
O2 C1 C2 . . 116.2(2) ?
C7 C2 C3 . . 119.3(2) ?
C7 C2 C1 . . 119.9(2) ?
C3 C2 C1 . . 120.8(2) ?
C2 C3 C4 . . 119.9(3) ?
C2 C3 N1 . . 116.3(2) ?
C4 C3 N1 . . 123.8(3) ?
C5 C4 C3 . . 119.8(3) ?
C5 C4 H4 . . 120.1 ?
C3 C4 H4 . . 120.1 ?
C4 C5 C6 . . 120.7(3) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C7 C6 C5 . . 119.7(3) ?
C7 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
C6 C7 C2 . . 120.6(3) ?
C6 C7 H7 . . 119.7 ?
C2 C7 H7 . . 119.7 ?
C9 C8 C13 . . 119.3(3) ?
C9 C8 N2 . . 114.5(2) ?
C13 C8 N2 . . 126.2(3) ?
C8 C9 C10 . . 121.7(3) ?
C8 C9 H9 . . 119.1 ?
C10 C9 H9 . . 119.1 ?
C9 C10 C11 . . 118.3(3) ?
C9 C10 C14 . . 120.2(2) ?
C11 C10 C14 . . 121.6(3) ?
O3 C11 C12 . . 119.0(3) ?
O3 C11 C10 . . 121.2(3) ?
C12 C11 C10 . . 119.9(3) ?
C13 C12 C11 . . 120.8(3) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C12 C13 C8 . . 120.0(3) ?
C12 C13 H13 . . 120.0 ?
C8 C13 H13 . . 120.0 ?
N3 C14 C10 . . 121.3(3) ?
N3 C14 H14 . . 119.4 ?
C10 C14 H14 . . 119.4 ?
C20 C15 C16 . . 119.5(3) ?
C20 C15 N3 . . 117.7(2) ?
C16 C15 N3 . . 122.6(2) ?
C17 C16 C15 . . 119.9(3) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 C18 . . 121.6(3) ?
C16 C17 H17 . . 119.2 ?
C18 C17 H17 . . 119.2 ?
C17 C18 C19 . . 117.7(3) ?
C17 C18 C21 . . 121.3(3) ?
C19 C18 C21 . . 121.1(3) ?
C20 C19 C18 . . 121.4(3) ?
C20 C19 H19 . . 119.3 ?
C18 C19 H19 . . 119.3 ?
C15 C20 C19 . . 119.9(3) ?
C15 C20 H20 . . 120.1 ?
C19 C20 H20 . . 120.1 ?
C18 C21 H211 . . 109.5 ?
C18 C21 H212 . . 109.5 ?
H211 C21 H212 . . 109.5 ?
C18 C21 H213 . . 109.5 ?
H211 C21 H213 . . 109.5 ?
H212 C21 H213 . . 109.5 ?
C23 C22 Sn . . 115.71(18) ?
C23 C22 H221 . . 108.4 ?
Sn C22 H221 . . 108.4 ?
C23 C22 H222 . . 108.4 ?
Sn C22 H222 . . 108.4 ?
H221 C22 H222 . . 107.4 ?
C22 C23 C24 . . 113.1(2) ?
C22 C23 H231 . . 109.0 ?
C24 C23 H231 . . 109.0 ?
C22 C23 H232 . . 109.0 ?
C24 C23 H232 . . 109.0 ?
H231 C23 H232 . . 107.8 ?
C23 C24 C25A . . 113.2(13) ?
C23 C24 C25B . . 111.3(11) ?
C23 C24 H241 . . 108.9 ?
C25A C24 H241 . . 108.9 ?
C23 C24 H242 . . 108.9 ?
C25A C24 H242 . . 108.9 ?
H241 C24 H242 . . 107.7 ?
C23 C24 H243 . . 109.4 ?
C25B C24 H243 . . 109.4 ?
C23 C24 H244 . . 109.4 ?
C25B C24 H244 . . 109.4 ?
H243 C24 H244 . . 108.0 ?
C24 C25A H251 . . 109.5 ?
C24 C25A H252 . . 109.5 ?
C24 C25A H253 . . 109.5 ?
C24 C25B H254 . . 109.5 ?
C24 C25B H255 . . 109.5 ?
H254 C25B H255 . . 109.5 ?
C24 C25B H256 . . 109.5 ?
H254 C25B H256 . . 109.5 ?
H255 C25B H256 . . 109.5 ?
C27 C26 Sn . . 116.5(2) ?
C27 C26 H261 . . 108.2 ?
Sn C26 H261 . . 108.2 ?
C27 C26 H262 . . 108.2 ?
Sn C26 H262 . . 108.2 ?
H261 C26 H262 . . 107.3 ?
C26 C27 C28 . . 114.9(3) ?
C26 C27 H271 . . 108.6 ?
C28 C27 H271 . . 108.6 ?
C26 C27 H272 . . 108.6 ?
C28 C27 H272 . . 108.6 ?
H271 C27 H272 . . 107.5 ?
C29 C28 C27 . . 111.0(3) ?
C29 C28 H281 . . 109.4 ?
C27 C28 H281 . . 109.4 ?
C29 C28 H282 . . 109.4 ?
C27 C28 H282 . . 109.4 ?
H281 C28 H282 . . 108.0 ?
C28 C29 H291 . . 109.5 ?
C28 C29 H292 . . 109.5 ?
H291 C29 H292 . . 109.5 ?
C28 C29 H293 . . 109.5 ?
H291 C29 H293 . . 109.5 ?
H292 C29 H293 . . 109.5 ?
C31A C30 Sn . . 110.3(7) ?
C31B C30 Sn . . 114.8(4) ?
C31A C30 H301 . . 109.6 ?
Sn C30 H301 . . 109.6 ?
C31A C30 H302 . . 109.6 ?
Sn C30 H302 . . 109.6 ?
H301 C30 H302 . . 108.1 ?
C31B C30 H303 . . 108.6 ?
Sn C30 H303 . . 108.6 ?
C31B C30 H304 . . 108.6 ?
Sn C30 H304 . . 108.6 ?
H303 C30 H304 . . 107.6 ?
C30 C31A C32A . . 111(2) ?
C30 C31A H311 . . 109.4 ?
C32A C31A H311 . . 109.4 ?
C30 C31A H312 . . 109.4 ?
C32A C31A H312 . . 109.4 ?
H311 C31A H312 . . 108.0 ?
C33A C32A C31A . . 113.4(9) ?
C33A C32A H321 . . 108.9 ?
C31A C32A H321 . . 108.9 ?
C33A C32A H322 . . 108.9 ?
C31A C32A H322 . . 108.9 ?
H321 C32A H322 . . 107.7 ?
C30 C31B C32B . . 115.2(9) ?
C30 C31B H313 . . 108.5 ?
C32B C31B H313 . . 108.5 ?
C30 C31B H314 . . 108.5 ?
C32B C31B H314 . . 108.5 ?
H313 C31B H314 . . 107.5 ?
C33B C32B C31B . . 114.0(6) ?
C33B C32B H323 . . 108.8 ?
C31B C32B H323 . . 108.8 ?
C33B C32B H324 . . 108.8 ?
C31B C32B H324 . . 108.8 ?
H323 C32B H324 . . 107.7 ?
C32B C33B H334 . . 109.5 ?
C32B C33B H335 . . 109.5 ?
H334 C33B H335 . . 109.5 ?
C32B C33B H336 . . 109.5 ?
H334 C33B H336 . . 109.5 ?
H335 C33B H336 . . 109.5 ?
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
Sn C30 . 2.135(3) yes
Sn C26 . 2.148(3) yes
Sn C22 . 2.149(3) yes
Sn O2 2_655 2.2087(18) yes
Sn O1 . 2.4560(18) yes
Sn O1 2_655 3.1371(18) yes
O1 C1 . 1.244(3) yes
O2 C1 . 1.277(3) yes
O3 C11 . 1.344(3) ?
O3 H3 . 0.87(4) ?
N1 N2 . 1.264(3) yes
N1 C3 . 1.427(3) ?
N2 C8 . 1.415(4) ?
N3 C14 . 1.282(4) yes
N3 C15 . 1.420(4) ?
C1 C2 . 1.505(4) ?
C2 C7 . 1.390(4) ?
C2 C3 . 1.394(4) ?
C3 C4 . 1.399(4) ?
C4 C5 . 1.375(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.384(4) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.384(4) ?
C6 H6 . 0.9500 ?
C7 H7 . 0.9500 ?
C8 C9 . 1.385(4) ?
C8 C13 . 1.400(4) ?
C9 C10 . 1.393(4) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.413(4) ?
C10 C14 . 1.450(4) ?
C11 C12 . 1.396(4) ?
C12 C13 . 1.377(4) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 C20 . 1.384(4) ?
C15 C16 . 1.389(4) ?
C16 C17 . 1.384(4) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.389(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.390(4) ?
C18 C21 . 1.503(4) ?
C19 C20 . 1.389(4) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 H211 . 0.9800 ?
C21 H212 . 0.9800 ?
C21 H213 . 0.9800 ?
C22 C23 . 1.522(4) ?
C22 H221 . 0.9900 ?
C22 H222 . 0.9900 ?
C23 C24 . 1.528(4) ?
C23 H231 . 0.9900 ?
C23 H232 . 0.9900 ?
C24 C25A . 1.529(8) ?
C24 C25B . 1.533(8) ?
C24 H241 . 0.9900 ?
C24 H242 . 0.9900 ?
C24 H243 . 0.9900 ?
C24 H244 . 0.9900 ?
C25A H251 . 0.9800 ?
C25A H252 . 0.9800 ?
C25A H253 . 0.9800 ?
C25B H254 . 0.9800 ?
C25B H255 . 0.9800 ?
C25B H256 . 0.9800 ?
C26 C27 . 1.512(4) ?
C26 H261 . 0.9900 ?
C26 H262 . 0.9900 ?
C27 C28 . 1.538(5) ?
C27 H271 . 0.9900 ?
C27 H272 . 0.9900 ?
C28 C29 . 1.515(5) ?
C28 H281 . 0.9900 ?
C28 H282 . 0.9900 ?
C29 H291 . 0.9800 ?
C29 H292 . 0.9800 ?
C29 H293 . 0.9800 ?
C30 C31A . 1.523(8) ?
C30 C31B . 1.524(5) ?
C30 H301 . 0.9900 ?
C30 H302 . 0.9900 ?
C30 H303 . 0.9900 ?
C30 H304 . 0.9900 ?
C31A C32A . 1.532(9) ?
C31A H311 . 0.9900 ?
C31A H312 . 0.9900 ?
C32A C33A . 1.516(12) ?
C32A H321 . 0.9900 ?
C32A H322 . 0.9900 ?
C33A H331 . 0.9800 ?
C33A H332 . 0.9800 ?
C33A H333 . 0.9800 ?
C31B C32B . 1.530(6) ?
C31B H313 . 0.9900 ?
C31B H314 . 0.9900 ?
C32B C33B . 1.517(10) ?
C32B H323 . 0.9900 ?
C32B H324 . 0.9900 ?
C33B H334 . 0.9800 ?
C33B H335 . 0.9800 ?
C33B H336 . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 N3 0.87(4) 1.79(4) 2.591(3) 152(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_4
_geom_torsion
C30 Sn O1 C1 . . 58.6(3)
C26 Sn O1 C1 . . 175.2(3)
C22 Sn O1 C1 . . -63.5(3)
O1 Sn O1 C1 2_655 . -0.7(3)
C30 Sn O1 Sn . 2_645 -77.77(13)
C26 Sn O1 Sn . 2_645 38.83(14)
C22 Sn O1 Sn . 2_645 160.09(13)
O1 Sn O1 Sn 2_655 2_645 -137.04(12)
C3 N1 N2 C8 . . -179.9(2)
Sn O1 C1 O2 . . -149.7(2)
Sn O1 C1 O2 2_645 . 2.6(2)
Sn O1 C1 C2 . . 34.3(4)
Sn O1 C1 C2 2_645 . -173.4(2)
Sn O2 C1 O1 2_645 . -4.0(3)
Sn O2 C1 C2 2_645 . 172.07(16)
O1 C1 C2 C7 . . 81.3(3)
O2 C1 C2 C7 . . -94.9(3)
O1 C1 C2 C3 . . -98.2(3)
O2 C1 C2 C3 . . 85.5(3)
C7 C2 C3 C4 . . -3.0(4)
C1 C2 C3 C4 . . 176.6(2)
C7 C2 C3 N1 . . 176.6(2)
C1 C2 C3 N1 . . -3.9(4)
N2 N1 C3 C2 . . -172.7(2)
N2 N1 C3 C4 . . 6.9(4)
C2 C3 C4 C5 . . 2.1(4)
N1 C3 C4 C5 . . -177.4(3)
C3 C4 C5 C6 . . 0.3(4)
C4 C5 C6 C7 . . -1.7(4)
C5 C6 C7 C2 . . 0.8(4)
C3 C2 C7 C6 . . 1.5(4)
C1 C2 C7 C6 . . -178.0(2)
N1 N2 C8 C9 . . 173.6(2)
N1 N2 C8 C13 . . -6.1(4)
C13 C8 C9 C10 . . 2.8(4)
N2 C8 C9 C10 . . -177.0(2)
C8 C9 C10 C11 . . -1.3(4)
C8 C9 C10 C14 . . 179.0(3)
C9 C10 C11 O3 . . 179.4(2)
C14 C10 C11 O3 . . -0.8(4)
C9 C10 C11 C12 . . -0.8(4)
C14 C10 C11 C12 . . 178.9(3)
O3 C11 C12 C13 . . -178.9(3)
C10 C11 C12 C13 . . 1.3(4)
C11 C12 C13 C8 . . 0.2(4)
C9 C8 C13 C12 . . -2.3(4)
N2 C8 C13 C12 . . 177.5(3)
C15 N3 C14 C10 . . 176.0(2)
C9 C10 C14 N3 . . -178.1(3)
C11 C10 C14 N3 . . 2.2(4)
C14 N3 C15 C20 . . 148.1(3)
C14 N3 C15 C16 . . -37.1(4)
C20 C15 C16 C17 . . -0.6(4)
N3 C15 C16 C17 . . -175.3(3)
C15 C16 C17 C18 . . 1.2(4)
C16 C17 C18 C19 . . -1.5(4)
C16 C17 C18 C21 . . 178.2(3)
C17 C18 C19 C20 . . 1.2(4)
C21 C18 C19 C20 . . -178.4(3)
C16 C15 C20 C19 . . 0.4(4)
N3 C15 C20 C19 . . 175.3(2)
C18 C19 C20 C15 . . -0.7(4)
C30 Sn C22 C23 . . -144.8(2)
C26 Sn C22 C23 . . 23.3(3)
O2 Sn C22 C23 2_655 . 116.7(2)
O1 Sn C22 C23 . . -59.5(2)
O1 Sn C22 C23 2_655 . 156.3(2)
Sn C22 C23 C24 . . 178.6(2)
C22 C23 C24 C25A . . 170.7(16)
C22 C23 C24 C25B . . -169.6(14)
C30 Sn C26 C27 . . 172.6(2)
C22 Sn C26 C27 . . 3.8(3)
O2 Sn C26 C27 2_655 . -93.3(2)
O1 Sn C26 C27 . . 89.5(2)
O1 Sn C26 C27 2_655 . -94.2(2)
Sn C26 C27 C28 . . 66.0(3)
C26 C27 C28 C29 . . -171.2(3)
C26 Sn C30 C31A . . 33.9(10)
C22 Sn C30 C31A . . -157.4(10)
O2 Sn C30 C31A 2_655 . -57.6(10)
O1 Sn C30 C31A . . 115.6(10)
O1 Sn C30 C31A 2_655 . -98.7(10)
C26 Sn C30 C31B . . 48.6(5)
C22 Sn C30 C31B . . -142.7(4)
O2 Sn C30 C31B 2_655 . -42.9(4)
O1 Sn C30 C31B . . 130.3(4)
O1 Sn C30 C31B 2_655 . -84.0(4)
Sn C30 C31A C32A . . 175.1(12)
C30 C31A C32A C33A . . -73(4)
Sn C30 C31B C32B . . -175.9(4)
C30 C31B C32B C33B . . -59.3(13)
