#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/75/2017550.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_2017550
loop_
_publ_author_name
'Linden, Anthony'
'Basu Baul, Tushar S.'
'Das, Pradip'
_publ_section_title
;
 Tetrakis(μ₂-4-aminobenzoato)di-μ₃-oxido-tetrakis[dibutyltin(IV)]
;
_journal_coeditor_code           FG3152
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m58
_journal_page_last               m61
_journal_paper_doi               10.1107/S0108270110003033
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Sn4 (C4 H9)8 (C7 H6 N O2)4 O2]'
_chemical_formula_moiety         'C60 H96 N4 O10 Sn4'
_chemical_formula_sum            'C60 H96 N4 O10 Sn4'
_chemical_formula_weight         1507.84
_chemical_name_systematic
;
Tetrakis(μ₂-4-aminobenzoato)di-μ₃-oxido-tetrakis[dibutyltin(IV)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.3015(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.30170(10)
_cell_length_b                   17.14360(10)
_cell_length_c                   15.86330(10)
_cell_measurement_reflns_used    123213
_cell_measurement_temperature    160.0(10)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     3255.75(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997) and SCALEPACK (Otwinowski & Minor,
1997)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_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 0.999
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            94040
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.886
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9520
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0322
_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)+(0.0337P)²+2.7560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                7900
_reflns_number_total             9527
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3152.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_database_code               2017550
_cod_database_fobs_code          2017550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.648666(13) 0.085429(10) 0.676151(10) 0.02239(5) Uani d . 1 . .
Sn Sn2 0.422589(13) -0.048024(9) 0.555501(10) 0.02104(5) Uani d . 1 . .
O O1 0.52865(16) 0.05288(11) 0.75993(12) 0.0327(4) Uani d . 1 A .
O O2 0.45047(17) -0.05692(11) 0.69951(11) 0.0316(4) Uani d . 1 A .
O O4 0.73583(14) 0.11888(10) 0.57594(11) 0.0252(3) Uani d . 1 . .
O O5 0.84955(15) 0.17750(12) 0.68629(11) 0.0313(4) Uani d . 1 . .
O O7 0.55488(13) 0.02801(10) 0.57320(10) 0.0227(3) Uani d . 1 . .
N N2 0.9752(2) 0.36113(18) 0.37072(19) 0.0407(6) Uani d . 1 . .
H H21 0.953(3) 0.355(2) 0.319(2) 0.043(10) Uiso d . 1 . .
H H22 1.028(3) 0.387(2) 0.391(3) 0.055(12) Uiso d . 1 . .
C C1 0.4656(2) -0.00522(14) 0.75823(15) 0.0249(5) Uani d D 1 . .
N N1A 0.1883(5) -0.0181(3) 1.0003(4) 0.0677(17) Uani d PDU 0.585(5) A 1
H H11 0.1393 -0.0560 0.9976 0.081 Uiso calc PR 0.585(5) A 1
H H12 0.1920 0.0195 1.0386 0.081 Uiso calc PR 0.585(5) A 1
C C2A 0.3927(3) -0.00862(14) 0.82186(18) 0.0259(16) Uani d PDU 0.585(5) A 1
C C3A 0.4023(5) 0.0465(3) 0.8871(4) 0.0370(14) Uani d PDU 0.585(5) A 1
H H3A 0.4563 0.0868 0.8918 0.044 Uiso calc PR 0.585(5) A 1
C C4A 0.3346(6) 0.0437(3) 0.9452(4) 0.0468(13) Uani d PDU 0.585(5) A 1
H H4A 0.3387 0.0841 0.9868 0.056 Uiso calc PR 0.585(5) A 1
C C5A 0.2607(6) -0.0177(3) 0.9433(4) 0.0465(12) Uani d PDU 0.585(5) A 1
C C6A 0.2567(5) -0.0762(3) 0.8825(4) 0.0376(13) Uani d PDU 0.585(5) A 1
H H6A 0.2088 -0.1197 0.8822 0.045 Uiso calc PR 0.585(5) A 1
C C7A 0.3210(7) -0.0720(4) 0.8224(4) 0.0307(17) Uani d PDU 0.585(5) A 1
H H7A 0.3168 -0.1124 0.7808 0.037 Uiso calc PR 0.585(5) A 1
N N1B 0.2800(9) -0.0611(5) 1.0471(5) 0.077(2) Uani d PDU 0.415(5) A 2
H H13 0.2365 -0.1017 1.0478 0.092 Uiso calc PR 0.415(5) A 2
H H14 0.2972 -0.0301 1.0925 0.092 Uiso calc PR 0.415(5) A 2
C C2B 0.4147(7) -0.0184(4) 0.8327(4) 0.0150(12) Uani d PDU 0.415(5) A 2
C C3B 0.4378(7) 0.0311(4) 0.9033(4) 0.0305(17) Uani d PDU 0.415(5) A 2
H H3B 0.4867 0.0741 0.9039 0.037 Uiso calc PR 0.415(5) A 2
C C4B 0.3906(8) 0.0185(4) 0.9728(4) 0.0407(15) Uani d PDU 0.415(5) A 2
H H4B 0.4052 0.0536 1.0204 0.049 Uiso calc PR 0.415(5) A 2
C C5B 0.3217(9) -0.0455(5) 0.9735(4) 0.0514(17) Uani d PDU 0.415(5) A 2
C C6B 0.2952(8) -0.0936(5) 0.9016(4) 0.0436(19) Uani d PDU 0.415(5) A 2
H H6B 0.2453 -0.1361 0.9006 0.052 Uiso calc PR 0.415(5) A 2
C C7B 0.3409(11) -0.0803(6) 0.8315(6) 0.031(2) Uani d PDU 0.415(5) A 2
H H7B 0.3221 -0.1134 0.7822 0.037 Uiso calc PR 0.415(5) A 2
C C8 0.8153(2) 0.16828(14) 0.60714(15) 0.0244(5) Uani d . 1 . .
C C9 0.86057(19) 0.21556(14) 0.54406(15) 0.0241(5) Uani d . 1 . .
C C10 0.8127(2) 0.21338(15) 0.45511(16) 0.0277(5) Uani d . 1 . .
H H10 0.7522 0.1788 0.4338 0.033 Uiso calc R 1 . .
C C11 0.8514(2) 0.26040(16) 0.39763(16) 0.0289(5) Uani d . 1 . .
H H111 0.8175 0.2577 0.3375 0.035 Uiso calc R 1 . .
C C12 0.9401(2) 0.31188(16) 0.42726(17) 0.0292(5) Uani d . 1 . .
C C13 0.9901(2) 0.31320(16) 0.51650(17) 0.0311(5) Uani d . 1 . .
H H131 1.0517 0.3467 0.5379 0.037 Uiso calc R 1 . .
C C14 0.9501(2) 0.26610(16) 0.57318(17) 0.0285(5) Uani d . 1 . .
H H141 0.9844 0.2682 0.6333 0.034 Uiso calc R 1 . .
C C15 0.5890(2) 0.20095(15) 0.68781(18) 0.0298(5) Uani d . 1 . .
H H151 0.6112 0.2171 0.7493 0.036 Uiso calc R 1 . .
H H152 0.6255 0.2369 0.6540 0.036 Uiso calc R 1 . .
C C16 0.4625(2) 0.20941(16) 0.65671(17) 0.0295(5) Uani d . 1 . .
H H161 0.4387 0.1870 0.5978 0.035 Uiso calc R 1 . .
H H162 0.4258 0.1793 0.6956 0.035 Uiso calc R 1 . .
C C17 0.4241(2) 0.29408(16) 0.65461(19) 0.0344(6) Uani d . 1 . .
H H171 0.4595 0.3240 0.6147 0.041 Uiso calc R 1 . .
H H172 0.4494 0.3169 0.7132 0.041 Uiso calc R 1 . .
C C18 0.2976(2) 0.30201(19) 0.6254(2) 0.0434(7) Uani d . 1 . .
H H181 0.2722 0.2798 0.5673 0.065 Uiso calc R 1 . .
H H182 0.2770 0.3573 0.6242 0.065 Uiso calc R 1 . .
H H183 0.2622 0.2740 0.6659 0.065 Uiso calc R 1 . .
C C19 0.7654(2) 0.00620(16) 0.74997(16) 0.0281(5) Uani d . 1 . .
H H191 0.8040 0.0326 0.8041 0.034 Uiso calc R 1 . .
H H192 0.7237 -0.0385 0.7665 0.034 Uiso calc R 1 . .
C C20 0.8534(2) -0.02547(18) 0.70553(18) 0.0344(6) Uani d . 1 . .
H H201 0.8988 0.0185 0.6921 0.041 Uiso calc R 1 . .
H H202 0.8156 -0.0501 0.6500 0.041 Uiso calc R 1 . .
C C21 0.9305(2) -0.08505(19) 0.7603(2) 0.0401(7) Uani d . 1 . .
H H211 0.8847 -0.1265 0.7784 0.048 Uiso calc R 1 . .
H H212 0.9737 -0.0592 0.8133 0.048 Uiso calc R 1 . .
C C22 1.0115(3) -0.1222(2) 0.7120(3) 0.0538(9) Uani d . 1 . .
H H221 0.9694 -0.1449 0.6575 0.081 Uiso calc R 1 . .
H H222 1.0546 -0.1631 0.7480 0.081 Uiso calc R 1 . .
H H223 1.0626 -0.0822 0.6995 0.081 Uiso calc R 1 . .
C C23 0.2847(2) 0.02652(15) 0.55535(17) 0.0272(5) Uani d . 1 . .
H H231 0.3115 0.0699 0.5960 0.033 Uiso calc R 1 . .
H H232 0.2609 0.0495 0.4968 0.033 Uiso calc R 1 . .
C C24 0.1822(2) -0.00831(16) 0.57903(18) 0.0299(5) Uani d . 1 . .
H H241 0.2060 -0.0393 0.6328 0.036 Uiso calc R 1 . .
H H242 0.1449 -0.0441 0.5323 0.036 Uiso calc R 1 . .
C C25 0.0984(2) 0.05394(17) 0.59271(19) 0.0342(6) Uani d . 1 . .
H H251 0.0874 0.0919 0.5444 0.041 Uiso calc R 1 . .
H H252 0.0256 0.0286 0.5910 0.041 Uiso calc R 1 . .
C C26 0.1355(3) 0.0973(2) 0.6776(2) 0.0452(8) Uani d . 1 . .
H H261 0.1470 0.0601 0.7258 0.068 Uiso calc R 1 . .
H H262 0.0780 0.1351 0.6836 0.068 Uiso calc R 1 . .
H H263 0.2056 0.1248 0.6785 0.068 Uiso calc R 1 . .
C C27 0.4785(2) -0.16563(14) 0.56821(16) 0.0267(5) Uani d . 1 . .
H H271 0.4429 -0.1927 0.6100 0.032 Uiso calc R 1 . .
H H272 0.4541 -0.1921 0.5115 0.032 Uiso calc R 1 . .
C C28 0.6053(2) -0.17281(16) 0.59888(17) 0.0309(5) Uani d . 1 . .
H H281 0.6413 -0.1476 0.5562 0.037 Uiso calc R 1 . .
H H282 0.6304 -0.1452 0.6548 0.037 Uiso calc R 1 . .
C C29 0.6414(3) -0.25800(19) 0.6099(2) 0.0424(7) Uani d . 1 . .
H H291 0.6088 -0.2819 0.6553 0.051 Uiso calc R 1 . .
H H292 0.6109 -0.2861 0.5550 0.051 Uiso calc R 1 . .
C C30 0.7676(3) -0.2686(3) 0.6344(3) 0.0645(11) Uani d . 1 . .
H H301 0.8008 -0.2438 0.5906 0.097 Uiso calc R 1 . .
H H302 0.7855 -0.3244 0.6375 0.097 Uiso calc R 1 . .
H H303 0.7979 -0.2445 0.6909 0.097 Uiso calc R 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 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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
O7 Sn1 C19 . . 108.76(9) yes
O7 Sn1 C15 . . 112.17(9) yes
C19 Sn1 C15 . . 138.45(10) yes
O7 Sn1 O4 . . 79.92(6) yes
C19 Sn1 O4 . . 100.72(8) yes
C15 Sn1 O4 . . 93.19(9) yes
O7 Sn1 O1 . . 91.49(7) yes
C19 Sn1 O1 . . 88.19(8) yes
C15 Sn1 O1 . . 83.94(9) yes
O4 Sn1 O1 . . 169.20(7) yes
O7 Sn1 O5 . . 128.92(6) yes
C19 Sn1 O5 . . 81.85(8) yes
C15 Sn1 O5 . . 78.25(8) yes
O4 Sn1 O5 . . 49.10(5) yes
O1 Sn1 O5 . . 139.47(6) yes
O7 Sn2 C23 . . 103.05(9) yes
O7 Sn2 C27 . . 111.14(8) yes
C23 Sn2 C27 . . 144.31(10) yes
O7 Sn2 O7 . 3_656 75.95(7) yes
C23 Sn2 O7 . 3_656 100.39(8) yes
C27 Sn2 O7 . 3_656 97.58(8) yes
O7 Sn2 O2 . . 88.46(7) yes
C23 Sn2 O2 . . 88.68(8) yes
C27 Sn2 O2 . . 82.42(8) yes
O7 Sn2 O2 3_656 . 163.35(7) yes
O7 Sn2 O4 . 3_656 140.86(6) yes
C23 Sn2 O4 . 3_656 80.82(8) yes
C27 Sn2 O4 . 3_656 79.19(8) yes
O7 Sn2 O4 3_656 3_656 65.13(5) yes
O2 Sn2 O4 . 3_656 130.68(6) yes
C1 O1 Sn1 . . 131.46(16) yes
C1 O2 Sn2 . . 131.68(16) yes
C8 O4 Sn1 . . 110.17(14) yes
C8 O4 Sn2 . 3_656 154.62(15) yes
Sn1 O4 Sn2 . 3_656 93.11(6) yes
C8 O5 Sn1 . . 77.77(14) yes
Sn1 O7 Sn2 . . 134.87(8) yes
Sn1 O7 Sn2 . 3_656 120.95(8) yes
Sn2 O7 Sn2 . 3_656 104.05(7) yes
C12 N2 H21 . . 120(3) ?
C12 N2 H22 . . 116(3) ?
H21 N2 H22 . . 122(4) ?
O1 C1 O2 . . 123.6(2) ?
O1 C1 C2B . . 118.5(3) ?
O2 C1 C2B . . 117.6(3) ?
O1 C1 C2A . . 118.55(16) ?
O2 C1 C2A . . 117.31(16) ?
C5A N1A H11 . . 120.0 ?
C5A N1A H12 . . 120.0 ?
H11 N1A H12 . . 120.0 ?
C3A C2A C7A . . 118.0(3) ?
C3A C2A C1 . . 121.1(2) ?
C7A C2A C1 . . 120.6(2) ?
C4A C3A C2A . . 121.0(4) ?
C4A C3A H3A . . 119.5 ?
C2A C3A H3A . . 119.5 ?
C3A C4A C5A . . 120.4(4) ?
C3A C4A H4A . . 119.8 ?
C5A C4A H4A . . 119.8 ?
C6A C5A C4A . . 118.9(4) ?
C6A C5A N1A . . 121.2(4) ?
C4A C5A N1A . . 119.9(4) ?
C7A C6A C5A . . 120.8(4) ?
C7A C6A H6A . . 119.6 ?
C5A C6A H6A . . 119.6 ?
C6A C7A C2A . . 120.6(4) ?
C6A C7A H7A . . 119.7 ?
C2A C7A H7A . . 119.7 ?
C5B N1B H13 . . 120.0 ?
C5B N1B H14 . . 120.0 ?
H13 N1B H14 . . 120.0 ?
C3B C2B C7B . . 119.4(3) ?
C3B C2B C1 . . 120.5(4) ?
C7B C2B C1 . . 120.1(4) ?
C4B C3B C2B . . 120.4(4) ?
C4B C3B H3B . . 119.8 ?
C2B C3B H3B . . 119.8 ?
C3B C4B C5B . . 120.1(4) ?
C3B C4B H4B . . 120.0 ?
C5B C4B H4B . . 120.0 ?
C6B C5B C4B . . 119.6(4) ?
C6B C5B N1B . . 120.6(5) ?
C4B C5B N1B . . 119.8(5) ?
C7B C6B C5B . . 120.3(4) ?
C7B C6B H6B . . 119.9 ?
C5B C6B H6B . . 119.9 ?
C6B C7B C2B . . 120.1(4) ?
C6B C7B H7B . . 120.0 ?
C2B C7B H7B . . 120.0 ?
O5 C8 O4 . . 121.2(2) ?
O5 C8 C9 . . 121.2(2) ?
O4 C8 C9 . . 117.5(2) ?
C14 C9 C10 . . 117.9(2) ?
C14 C9 C8 . . 120.3(2) ?
C10 C9 C8 . . 121.8(2) ?
C11 C10 C9 . . 121.4(2) ?
C11 C10 H10 . . 119.3 ?
C9 C10 H10 . . 119.3 ?
C10 C11 C12 . . 120.5(2) ?
C10 C11 H111 . . 119.7 ?
C12 C11 H111 . . 119.7 ?
N2 C12 C11 . . 120.5(3) ?
N2 C12 C13 . . 121.2(3) ?
C11 C12 C13 . . 118.3(2) ?
C14 C13 C12 . . 120.5(2) ?
C14 C13 H131 . . 119.8 ?
C12 C13 H131 . . 119.8 ?
C13 C14 C9 . . 121.4(2) ?
C13 C14 H141 . . 119.3 ?
C9 C14 H141 . . 119.3 ?
C16 C15 Sn1 . . 113.91(17) ?
C16 C15 H151 . . 108.8 ?
Sn1 C15 H151 . . 108.8 ?
C16 C15 H152 . . 108.8 ?
Sn1 C15 H152 . . 108.8 ?
H151 C15 H152 . . 107.7 ?
C17 C16 C15 . . 112.6(2) ?
C17 C16 H161 . . 109.1 ?
C15 C16 H161 . . 109.1 ?
C17 C16 H162 . . 109.1 ?
C15 C16 H162 . . 109.1 ?
H161 C16 H162 . . 107.8 ?
C16 C17 C18 . . 112.4(2) ?
C16 C17 H171 . . 109.1 ?
C18 C17 H171 . . 109.1 ?
C16 C17 H172 . . 109.1 ?
C18 C17 H172 . . 109.1 ?
H171 C17 H172 . . 107.9 ?
C17 C18 H181 . . 109.5 ?
C17 C18 H182 . . 109.5 ?
H181 C18 H182 . . 109.5 ?
C17 C18 H183 . . 109.5 ?
H181 C18 H183 . . 109.5 ?
H182 C18 H183 . . 109.5 ?
C20 C19 Sn1 . . 115.85(17) ?
C20 C19 H191 . . 108.3 ?
Sn1 C19 H191 . . 108.3 ?
C20 C19 H192 . . 108.3 ?
Sn1 C19 H192 . . 108.3 ?
H191 C19 H192 . . 107.4 ?
C19 C20 C21 . . 113.0(2) ?
C19 C20 H201 . . 109.0 ?
C21 C20 H201 . . 109.0 ?
C19 C20 H202 . . 109.0 ?
C21 C20 H202 . . 109.0 ?
H201 C20 H202 . . 107.8 ?
C20 C21 C22 . . 112.7(2) ?
C20 C21 H211 . . 109.1 ?
C22 C21 H211 . . 109.1 ?
C20 C21 H212 . . 109.1 ?
C22 C21 H212 . . 109.1 ?
H211 C21 H212 . . 107.8 ?
C21 C22 H221 . . 109.5 ?
C21 C22 H222 . . 109.5 ?
H221 C22 H222 . . 109.5 ?
C21 C22 H223 . . 109.5 ?
H221 C22 H223 . . 109.5 ?
H222 C22 H223 . . 109.5 ?
C24 C23 Sn2 . . 118.15(18) ?
C24 C23 H231 . . 107.8 ?
Sn2 C23 H231 . . 107.8 ?
C24 C23 H232 . . 107.8 ?
Sn2 C23 H232 . . 107.8 ?
H231 C23 H232 . . 107.1 ?
C23 C24 C25 . . 112.7(2) ?
C23 C24 H241 . . 109.1 ?
C25 C24 H241 . . 109.1 ?
C23 C24 H242 . . 109.1 ?
C25 C24 H242 . . 109.1 ?
H241 C24 H242 . . 107.8 ?
C26 C25 C24 . . 113.1(2) ?
C26 C25 H251 . . 109.0 ?
C24 C25 H251 . . 109.0 ?
C26 C25 H252 . . 109.0 ?
C24 C25 H252 . . 109.0 ?
H251 C25 H252 . . 107.8 ?
C25 C26 H261 . . 109.5 ?
C25 C26 H262 . . 109.5 ?
H261 C26 H262 . . 109.5 ?
C25 C26 H263 . . 109.5 ?
H261 C26 H263 . . 109.5 ?
H262 C26 H263 . . 109.5 ?
C28 C27 Sn2 . . 113.00(17) ?
C28 C27 H271 . . 109.0 ?
Sn2 C27 H271 . . 109.0 ?
C28 C27 H272 . . 109.0 ?
Sn2 C27 H272 . . 109.0 ?
H271 C27 H272 . . 107.8 ?
C29 C28 C27 . . 111.2(2) ?
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 ?
C30 C29 C28 . . 113.4(3) ?
C30 C29 H291 . . 108.9 ?
C28 C29 H291 . . 108.9 ?
C30 C29 H292 . . 108.9 ?
C28 C29 H292 . . 108.9 ?
H291 C29 H292 . . 107.7 ?
C29 C30 H301 . . 109.5 ?
C29 C30 H302 . . 109.5 ?
H301 C30 H302 . . 109.5 ?
C29 C30 H303 . . 109.5 ?
H301 C30 H303 . . 109.5 ?
H302 C30 H303 . . 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
Sn1 O1 . 2.2717(18) yes
Sn1 O4 . 2.1886(16) yes
Sn1 O5 . 2.9053(18) yes
Sn1 O7 . 2.0249(16) yes
Sn1 C19 . 2.123(2) yes
Sn1 C15 . 2.135(3) yes
Sn2 O2 . 2.2359(17) yes
Sn2 O4 3_656 2.7841(17) yes
Sn2 O7 . 2.0534(16) yes
Sn2 O7 3_656 2.1501(16) yes
Sn2 C23 . 2.123(2) yes
Sn2 C27 . 2.125(2) yes
O1 C1 . 1.259(3) yes
O2 C1 . 1.268(3) yes
O4 C8 . 1.302(3) yes
O5 C8 . 1.239(3) yes
N2 C12 . 1.372(4) ?
N2 H21 . 0.82(4) ?
N2 H22 . 0.79(4) ?
C1 C2B . 1.475(4) ?
C1 C2A . 1.497(4) ?
N1A C5A . 1.408(5) ?
N1A H11 . 0.8800 ?
N1A H12 . 0.8800 ?
C2A C3A . 1.387(5) ?
C2A C7A . 1.400(4) ?
C3A C4A . 1.377(5) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.387(6) ?
C4A H4A . 0.9500 ?
C5A C6A . 1.385(6) ?
C6A C7A . 1.374(5) ?
C6A H6A . 0.9500 ?
C7A H7A . 0.9500 ?
N1B C5B . 1.406(6) ?
N1B H13 . 0.8800 ?
N1B H14 . 0.8800 ?
C2B C3B . 1.382(5) ?
C2B C7B . 1.394(5) ?
C3B C4B . 1.377(6) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.387(6) ?
C4B H4B . 0.9500 ?
C5B C6B . 1.385(6) ?
C6B C7B . 1.375(5) ?
C6B H6B . 0.9500 ?
C7B H7B . 0.9500 ?
C8 C9 . 1.492(3) ?
C9 C14 . 1.394(3) ?
C9 C10 . 1.399(3) ?
C10 C11 . 1.381(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.398(4) ?
C11 H111 . 0.9500 ?
C12 C13 . 1.408(4) ?
C13 C14 . 1.380(4) ?
C13 H131 . 0.9500 ?
C14 H141 . 0.9500 ?
C15 C16 . 1.527(3) ?
C15 H151 . 0.9900 ?
C15 H152 . 0.9900 ?
C16 C17 . 1.525(4) ?
C16 H161 . 0.9900 ?
C16 H162 . 0.9900 ?
C17 C18 . 1.525(4) ?
C17 H171 . 0.9900 ?
C17 H172 . 0.9900 ?
C18 H181 . 0.9800 ?
C18 H182 . 0.9800 ?
C18 H183 . 0.9800 ?
C19 C20 . 1.521(4) ?
C19 H191 . 0.9900 ?
C19 H192 . 0.9900 ?
C20 C21 . 1.522(4) ?
C20 H201 . 0.9900 ?
C20 H202 . 0.9900 ?
C21 C22 . 1.529(4) ?
C21 H211 . 0.9900 ?
C21 H212 . 0.9900 ?
C22 H221 . 0.9800 ?
C22 H222 . 0.9800 ?
C22 H223 . 0.9800 ?
C23 C24 . 1.519(3) ?
C23 H231 . 0.9900 ?
C23 H232 . 0.9900 ?
C24 C25 . 1.534(4) ?
C24 H241 . 0.9900 ?
C24 H242 . 0.9900 ?
C25 C26 . 1.515(4) ?
C25 H251 . 0.9900 ?
C25 H252 . 0.9900 ?
C26 H261 . 0.9800 ?
C26 H262 . 0.9800 ?
C26 H263 . 0.9800 ?
C27 C28 . 1.529(3) ?
C27 H271 . 0.9900 ?
C27 H272 . 0.9900 ?
C28 C29 . 1.525(4) ?
C28 H281 . 0.9900 ?
C28 H282 . 0.9900 ?
C29 C30 . 1.523(5) ?
C29 H291 . 0.9900 ?
C29 H292 . 0.9900 ?
C30 H301 . 0.9800 ?
C30 H302 . 0.9800 ?
C30 H303 . 0.9800 ?
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
N2 H21 O5 4_565 0.82(4) 2.26(4) 3.051(4) 164(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
O7 Sn1 O1 C1 . . . . 29.3(2) ?
C19 Sn1 O1 C1 . . . . -79.4(2) ?
C15 Sn1 O1 C1 . . . . 141.5(2) ?
O4 Sn1 O1 C1 . . . . 66.4(4) ?
O5 Sn1 O1 C1 . . . . -154.58(19) ?
O7 Sn2 O2 C1 . . . . 47.6(2) ?
C23 Sn2 O2 C1 . . . . -55.5(2) ?
C27 Sn2 O2 C1 . . . . 159.1(2) ?
O7 Sn2 O2 C1 3_656 . . . 68.0(3) ?
O4 Sn2 O2 C1 3_656 . . . -132.2(2) ?
O7 Sn1 O4 C8 . . . . 175.86(16) ?
C19 Sn1 O4 C8 . . . . -76.76(17) ?
C15 Sn1 O4 C8 . . . . 63.90(17) ?
O1 Sn1 O4 C8 . . . . 138.1(3) ?
O5 Sn1 O4 C8 . . . . -7.55(14) ?
O7 Sn1 O4 Sn2 . . . 3_656 6.17(6) ?
C19 Sn1 O4 Sn2 . . . 3_656 113.56(8) ?
C15 Sn1 O4 Sn2 . . . 3_656 -105.78(8) ?
O1 Sn1 O4 Sn2 . . . 3_656 -31.6(4) ?
O5 Sn1 O4 Sn2 . . . 3_656 -177.24(9) ?
O7 Sn1 O5 C8 . . . . 11.94(18) ?
C19 Sn1 O5 C8 . . . . 119.51(16) ?
C15 Sn1 O5 C8 . . . . -97.17(16) ?
O4 Sn1 O5 C8 . . . . 7.62(14) ?
O1 Sn1 O5 C8 . . . . -163.01(15) ?
C19 Sn1 O7 Sn2 . . . . 77.67(14) ?
C15 Sn1 O7 Sn2 . . . . -94.98(14) ?
O4 Sn1 O7 Sn2 . . . . 175.67(13) ?
O1 Sn1 O7 Sn2 . . . . -10.92(13) ?
O5 Sn1 O7 Sn2 . . . . 172.36(9) ?
C19 Sn1 O7 Sn2 . . . 3_656 -107.33(11) ?
C15 Sn1 O7 Sn2 . . . 3_656 80.01(12) ?
O4 Sn1 O7 Sn2 . . . 3_656 -9.33(9) ?
O1 Sn1 O7 Sn2 . . . 3_656 164.07(9) ?
O5 Sn1 O7 Sn2 . . . 3_656 -12.65(13) ?
C23 Sn2 O7 Sn1 . . . . 77.94(14) ?
C27 Sn2 O7 Sn1 . . . . -91.61(14) ?
O7 Sn2 O7 Sn1 3_656 . . . 175.58(17) ?
O2 Sn2 O7 Sn1 . . . . -10.34(12) ?
O4 Sn2 O7 Sn1 3_656 . . . 169.39(8) ?
C23 Sn2 O7 Sn2 . . . 3_656 -97.63(9) ?
C27 Sn2 O7 Sn2 . . . 3_656 92.82(9) ?
O7 Sn2 O7 Sn2 3_656 . . 3_656 0.0 ?
O2 Sn2 O7 Sn2 . . . 3_656 174.08(8) ?
O4 Sn2 O7 Sn2 3_656 . . 3_656 -6.18(13) ?
Sn1 O1 C1 O2 . . . . -6.6(4) ?
Sn1 O1 C1 C2B . . . . 167.3(4) ?
Sn1 O1 C1 C2A . . . . -178.22(13) ?
Sn2 O2 C1 O1 . . . . -43.4(4) ?
Sn2 O2 C1 C2B . . . . 142.7(4) ?
Sn2 O2 C1 C2A . . . . 128.32(17) ?
O1 C1 C2A C3A . . . . -6.6(4) ?
O2 C1 C2A C3A . . . . -178.8(4) ?
O1 C1 C2A C7A . . . . 179.9(5) ?
O2 C1 C2A C7A . . . . 7.7(5) ?
C7A C2A C3A C4A . . . . -6.8(9) ?
C1 C2A C3A C4A . . . . 179.5(5) ?
C2A C3A C4A C5A . . . . 4.6(11) ?
C3A C4A C5A C6A . . . . 0.4(11) ?
C3A C4A C5A N1A . . . . -177.0(7) ?
C4A C5A C6A C7A . . . . -2.8(11) ?
N1A C5A C6A C7A . . . . 174.5(8) ?
C5A C6A C7A C2A . . . . 0.5(12) ?
C3A C2A C7A C6A . . . . 4.3(11) ?
C1 C2A C7A C6A . . . . 178.0(6) ?
O1 C1 C2B C3B . . . . -1.3(10) ?
O2 C1 C2B C3B . . . . 172.9(6) ?
O1 C1 C2B C7B . . . . 177.4(8) ?
O2 C1 C2B C7B . . . . -8.4(10) ?
C7B C2B C3B C4B . . . . 1.5(14) ?
C1 C2B C3B C4B . . . . -179.7(8) ?
C2B C3B C4B C5B . . . . 1.8(15) ?
C3B C4B C5B C6B . . . . -4.1(16) ?
C3B C4B C5B N1B . . . . 175.6(10) ?
C4B C5B C6B C7B . . . . 3.0(17) ?
N1B C5B C6B C7B . . . . -176.7(12) ?
C5B C6B C7B C2B . . . . 0.4(19) ?
C3B C2B C7B C6B . . . . -2.6(17) ?
C1 C2B C7B C6B . . . . 178.7(10) ?
Sn1 O5 C8 O4 . . . . -11.4(2) ?
Sn1 O5 C8 C9 . . . . 166.2(2) ?
Sn1 O4 C8 O5 . . . . 15.8(3) ?
Sn2 O4 C8 O5 3_656 . . . 171.2(2) ?
Sn1 O4 C8 C9 . . . . -161.89(16) ?
Sn2 O4 C8 C9 3_656 . . . -6.5(5) ?
O5 C8 C9 C14 . . . . 6.1(4) ?
O4 C8 C9 C14 . . . . -176.2(2) ?
O5 C8 C9 C10 . . . . -171.3(2) ?
O4 C8 C9 C10 . . . . 6.4(3) ?
C14 C9 C10 C11 . . . . -0.9(4) ?
C8 C9 C10 C11 . . . . 176.6(2) ?
C9 C10 C11 C12 . . . . -0.1(4) ?
C10 C11 C12 N2 . . . . -177.0(3) ?
C10 C11 C12 C13 . . . . 1.4(4) ?
N2 C12 C13 C14 . . . . 176.7(3) ?
C11 C12 C13 C14 . . . . -1.6(4) ?
C12 C13 C14 C9 . . . . 0.7(4) ?
C10 C9 C14 C13 . . . . 0.6(4) ?
C8 C9 C14 C13 . . . . -176.9(2) ?
O7 Sn1 C15 C16 . . . . 32.2(2) ?
C19 Sn1 C15 C16 . . . . -137.29(18) ?
O4 Sn1 C15 C16 . . . . 112.60(19) ?
O1 Sn1 C15 C16 . . . . -56.95(19) ?
O5 Sn1 C15 C16 . . . . 159.6(2) ?
Sn1 C15 C16 C17 . . . . -172.42(18) ?
C15 C16 C17 C18 . . . . -178.7(2) ?
O7 Sn1 C19 C20 . . . . 65.5(2) ?
C15 Sn1 C19 C20 . . . . -124.8(2) ?
O4 Sn1 C19 C20 . . . . -17.4(2) ?
O1 Sn1 C19 C20 . . . . 156.5(2) ?
O5 Sn1 C19 C20 . . . . -62.9(2) ?
Sn1 C19 C20 C21 . . . . -177.0(2) ?
C19 C20 C21 C22 . . . . 174.7(3) ?
O7 Sn2 C23 C24 . . . . -156.29(19) ?
C27 Sn2 C23 C24 . . . . 6.9(3) ?
O7 Sn2 C23 C24 3_656 . . . 125.88(19) ?
O2 Sn2 C23 C24 . . . . -68.2(2) ?
O4 Sn2 C23 C24 3_656 . . . 63.45(19) ?
Sn2 C23 C24 C25 . . . . 169.43(18) ?
C23 C24 C25 C26 . . . . -74.9(3) ?
O7 Sn2 C27 C28 . . . . 7.0(2) ?
C23 Sn2 C27 C28 . . . . -155.32(17) ?
O7 Sn2 C27 C28 3_656 . . . 84.86(18) ?
O2 Sn2 C27 C28 . . . . -78.34(18) ?
O4 Sn2 C27 C28 3_656 . . . 147.64(18) ?
Sn2 C27 C28 C29 . . . . 178.17(18) ?
C27 C28 C29 C30 . . . . 176.0(3) ?
