#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/00/2230040.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_2230040
loop_
_publ_author_name
'Win, Yip-Foo'
'Choong, Chen-Shang'
'Heng, Mei-Hsuan'
'Quah, Ching Kheng'
'Fun, Hoong-Kun'
_publ_section_title
;
 (2-Amino-3-nitrobenzoato-κO)triphenyltin(IV)
;
_journal_coeditor_code           IS2696
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m561
_journal_page_last               m562
_journal_paper_doi               10.1107/S160053681101244X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C6 H5)3 (C7 H5 N2 O4)]'
_chemical_formula_moiety         'C25 H20 N2 O4 Sn'
_chemical_formula_sum            'C25 H20 N2 O4 Sn'
_chemical_formula_weight         531.12
_chemical_name_systematic
;
(2-Amino-3-nitrobenzoato-κO)triphenyltin(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.2570(10)
_cell_angle_beta                 98.5030(10)
_cell_angle_gamma                105.7430(10)
_cell_formula_units_Z            4
_cell_length_a                   11.28360(10)
_cell_length_b                   14.9600(2)
_cell_length_c                   15.1828(3)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      2.45
_cell_volume                     2247.89(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69259
_diffrn_reflns_theta_full        34.46
_diffrn_reflns_theta_max         34.46
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.8099
_exptl_absorpt_correction_T_min  0.6275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.188
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         18711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0314P)²+0.4012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                12707
_reflns_number_total             18711
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is2696.cif
_cod_data_source_block           I
_cod_database_code               2230040
_cod_database_fobs_code          2230040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 Sn1A 0.345584(12) 0.684458(9) 0.766833(10) 0.05415(4) Uani d . 1 . .
N N1A 0.5711(2) 0.41300(17) 0.82572(15) 0.0679(5) Uani d . 1 . .
N N2A 0.52199(18) 0.26757(13) 0.91798(13) 0.0650(4) Uani d . 1 . .
O O1A 0.33579(15) 0.58591(11) 0.83593(12) 0.0692(4) Uani d . 1 . .
O O2A 0.49933(15) 0.55427(12) 0.78536(12) 0.0731(4) Uani d . 1 . .
O O3A 0.60941(19) 0.26953(15) 0.87753(15) 0.0931(6) Uani d . 1 . .
O O4A 0.49988(17) 0.21485(14) 0.96419(14) 0.0900(5) Uani d . 1 . .
C C1A 0.09780(18) 0.73884(14) 0.75590(15) 0.0555(4) Uani d . 1 . .
H H1AA 0.1046 0.7370 0.6951 0.067 Uiso calc R 1 . .
C C2A -0.0055(2) 0.75611(17) 0.78786(18) 0.0670(5) Uani d . 1 . .
H H2AA -0.0685 0.7647 0.7478 0.080 Uiso calc R 1 . .
C C3A -0.0165(2) 0.76071(17) 0.87803(18) 0.0678(5) Uani d . 1 . .
H H3AA -0.0864 0.7723 0.8989 0.081 Uiso calc R 1 . .
C C4A 0.0762(2) 0.74820(16) 0.93671(16) 0.0650(5) Uani d . 1 . .
H H4AA 0.0698 0.7522 0.9982 0.078 Uiso calc R 1 . .
C C5A 0.1789(2) 0.72970(15) 0.90574(15) 0.0607(5) Uani d . 1 . .
H H5AA 0.2408 0.7207 0.9464 0.073 Uiso calc R 1 . .
C C6A 0.19167(16) 0.72423(13) 0.81431(14) 0.0510(4) Uani d . 1 . .
C C7A 0.30532(19) 0.59320(14) 0.61907(15) 0.0586(5) Uani d . 1 . .
C C8A 0.3937(3) 0.6018(2) 0.5665(2) 0.0912(8) Uani d . 1 . .
H H8AA 0.4755 0.6485 0.5973 0.109 Uiso calc R 1 . .
C C9A 0.3648(3) 0.5436(3) 0.4697(2) 0.1051(10) Uani d . 1 . .
H H9AA 0.4272 0.5509 0.4364 0.126 Uiso calc R 1 . .
C C10A 0.2474(3) 0.4762(2) 0.4227(2) 0.0995(9) Uani d . 1 . .
H H10A 0.2277 0.4385 0.3567 0.119 Uiso calc R 1 . .
C C11A 0.1570(3) 0.4635(2) 0.4728(3) 0.1121(11) Uani d . 1 . .
H H11A 0.0764 0.4152 0.4413 0.135 Uiso calc R 1 . .
C C12A 0.1854(2) 0.5225(2) 0.5701(2) 0.0866(7) Uani d . 1 . .
H H12A 0.1228 0.5144 0.6032 0.104 Uiso calc R 1 . .
C C13A 0.51909(16) 0.80878(13) 0.82951(13) 0.0480(4) Uani d . 1 . .
C C14A 0.63718(18) 0.80336(15) 0.81823(16) 0.0600(5) Uani d . 1 . .
H H14A 0.6447 0.7411 0.7867 0.072 Uiso calc R 1 . .
C C15A 0.74387(19) 0.88986(17) 0.85355(17) 0.0671(5) Uani d . 1 . .
H H15A 0.8223 0.8858 0.8444 0.080 Uiso calc R 1 . .
C C16A 0.7335(2) 0.98195(16) 0.90228(14) 0.0627(5) Uani d . 1 . .
H H16A 0.8055 1.0399 0.9270 0.075 Uiso calc R 1 . .
C C17A 0.6184(2) 0.98888(15) 0.91460(13) 0.0591(5) Uani d . 1 . .
H H17A 0.6121 1.0513 0.9473 0.071 Uiso calc R 1 . .
C C18A 0.51119(18) 0.90262(14) 0.87819(13) 0.0520(4) Uani d . 1 . .
H H18A 0.4329 0.9076 0.8865 0.062 Uiso calc R 1 . .
C C19A 0.4145(2) 0.53623(14) 0.82546(15) 0.0575(4) Uani d . 1 . .
C C20A 0.39134(18) 0.45685(12) 0.86679(13) 0.0508(4) Uani d . 1 . .
C C21A 0.2883(2) 0.44010(15) 0.90545(15) 0.0613(5) Uani d . 1 . .
H H21A 0.2350 0.4776 0.9041 0.074 Uiso calc R 1 . .
C C22A 0.2616(2) 0.36870(17) 0.94646(18) 0.0712(6) Uani d . 1 . .
H H22A 0.1907 0.3579 0.9712 0.085 Uiso calc R 1 . .
C C23A 0.3406(2) 0.31507(16) 0.94982(16) 0.0640(5) Uani d . 1 . .
H H23A 0.3249 0.2686 0.9788 0.077 Uiso calc R 1 . .
C C24A 0.44437(18) 0.32867(13) 0.91065(13) 0.0528(4) Uani d . 1 . .
C C25A 0.47379(17) 0.39891(13) 0.86597(12) 0.0495(4) Uani d . 1 . .
Sn Sn1B 0.018573(11) 0.827628(9) 0.339100(8) 0.04415(4) Uani d . 1 . .
N N1B 0.45431(19) 1.04371(15) 0.31356(12) 0.0643(5) Uani d . 1 . .
N N2B 0.69475(15) 1.19985(12) 0.43518(13) 0.0582(4) Uani d . 1 . .
O O1B 0.17982(11) 0.93658(9) 0.44468(9) 0.0506(3) Uani d . 1 . .
O O2B 0.22688(11) 0.92890(10) 0.30778(9) 0.0547(3) Uani d . 1 . .
O O3B 0.67725(15) 1.17694(12) 0.34679(12) 0.0733(4) Uani d . 1 . .
O O4B 0.79777(14) 1.25610(13) 0.49218(13) 0.0851(5) Uani d . 1 . .
C C1B -0.2120(2) 0.72477(18) 0.39784(16) 0.0722(6) Uani d . 1 . .
H H1BA -0.2403 0.6851 0.3320 0.087 Uiso calc R 1 . .
C C2B -0.2892(2) 0.7087(2) 0.4578(2) 0.0926(8) Uani d . 1 . .
H H2BA -0.3688 0.6581 0.4322 0.111 Uiso calc R 1 . .
C C3B -0.2494(3) 0.7666(2) 0.5542(2) 0.0815(7) Uani d . 1 . .
H H3BA -0.3016 0.7556 0.5944 0.098 Uiso calc R 1 . .
C C4B -0.1336(3) 0.83997(18) 0.59140(16) 0.0728(6) Uani d . 1 . .
H H4BA -0.1065 0.8797 0.6572 0.087 Uiso calc R 1 . .
C C5B -0.0555(2) 0.85649(15) 0.53250(14) 0.0596(5) Uani d . 1 . .
H H5BA 0.0240 0.9072 0.5593 0.072 Uiso calc R 1 . .
C C6B -0.09302(16) 0.79919(13) 0.43473(12) 0.0462(4) Uani d . 1 . .
C C7B -0.07386(16) 0.89100(13) 0.25507(12) 0.0465(4) Uani d . 1 . .
C C8B -0.03269(19) 0.91179(15) 0.18003(14) 0.0569(4) Uani d . 1 . .
H H8BA 0.0400 0.8994 0.1654 0.068 Uiso calc R 1 . .
C C9B -0.0984(2) 0.95064(18) 0.12670(17) 0.0717(6) Uani d . 1 . .
H H9BA -0.0698 0.9643 0.0765 0.086 Uiso calc R 1 . .
C C10B -0.2058(3) 0.96913(19) 0.14761(19) 0.0804(7) Uani d . 1 . .
H H10B -0.2495 0.9957 0.1120 0.097 Uiso calc R 1 . .
C C11B -0.2486(2) 0.9484(2) 0.22107(18) 0.0805(7) Uani d . 1 . .
H H11B -0.3212 0.9611 0.2355 0.097 Uiso calc R 1 . .
C C12B -0.1834(2) 0.90832(17) 0.27374(15) 0.0629(5) Uani d . 1 . .
H H12B -0.2140 0.8929 0.3225 0.076 Uiso calc R 1 . .
C C13B 0.05632(15) 0.69726(13) 0.25895(12) 0.0457(3) Uani d . 1 . .
C C14B 0.02836(19) 0.61415(15) 0.28369(15) 0.0599(5) Uani d . 1 . .
H H14B -0.0008 0.6174 0.3385 0.072 Uiso calc R 1 . .
C C15B 0.0436(2) 0.52591(16) 0.2271(2) 0.0773(7) Uani d . 1 . .
H H15B 0.0249 0.4704 0.2443 0.093 Uiso calc R 1 . .
C C16B 0.0857(2) 0.52049(17) 0.1467(2) 0.0803(7) Uani d . 1 . .
H H16B 0.0950 0.4610 0.1088 0.096 Uiso calc R 1 . .
C C17B 0.1141(2) 0.60122(18) 0.12143(17) 0.0755(6) Uani d . 1 . .
H H17B 0.1424 0.5968 0.0662 0.091 Uiso calc R 1 . .
C C18B 0.1010(2) 0.68972(15) 0.17743(14) 0.0591(5) Uani d . 1 . .
H H18B 0.1224 0.7451 0.1603 0.071 Uiso calc R 1 . .
C C19B 0.25866(15) 0.96723(13) 0.39734(13) 0.0452(3) Uani d . 1 . .
C C20B 0.38243(15) 1.04711(12) 0.45527(11) 0.0406(3) Uani d . 1 . .
C C21B 0.40676(17) 1.08618(14) 0.55438(13) 0.0503(4) Uani d . 1 . .
H H21B 0.3454 1.0604 0.5827 0.060 Uiso calc R 1 . .
C C22B 0.5194(2) 1.16257(15) 0.61373(13) 0.0596(5) Uani d . 1 . .
H H22B 0.5324 1.1885 0.6805 0.071 Uiso calc R 1 . .
C C23B 0.61088(18) 1.19894(14) 0.57229(14) 0.0550(4) Uani d . 1 . .
H H23B 0.6870 1.2499 0.6111 0.066 Uiso calc R 1 . .
C C24B 0.59078(15) 1.16028(12) 0.47263(13) 0.0462(4) Uani d . 1 . .
C C25B 0.47582(15) 1.08341(12) 0.40975(12) 0.0422(3) Uani d . 1 . .
H H1NA 0.622(2) 0.382(2) 0.8298(18) 0.082(8) Uiso d . 1 . .
H H2NA 0.584(2) 0.459(2) 0.8047(18) 0.080(8) Uiso d . 1 . .
H H1NB 0.385(2) 0.9977(18) 0.2799(16) 0.066(7) Uiso d . 1 . .
H H2NB 0.509(2) 1.0718(16) 0.2916(15) 0.063(6) Uiso d . 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'
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
O1A Sn1A C7A . . 104.63(7) ?
O1A Sn1A C13A . . 111.31(6) ?
C7A Sn1A C13A . . 117.86(7) ?
O1A Sn1A C6A . . 92.35(6) ?
C7A Sn1A C6A . . 116.06(7) ?
C13A Sn1A C6A . . 111.28(7) ?
C25A N1A H1NA . . 119.3(18) ?
C25A N1A H2NA . . 117.2(17) ?
H1NA N1A H2NA . . 123(3) ?
O4A N2A O3A . . 121.1(2) ?
O4A N2A C24A . . 119.2(2) ?
O3A N2A C24A . . 119.66(18) ?
C19A O1A Sn1A . . 116.68(14) ?
C2A C1A C6A . . 120.27(19) ?
C2A C1A H1AA . . 119.9 ?
C6A C1A H1AA . . 119.9 ?
C3A C2A C1A . . 120.9(2) ?
C3A C2A H2AA . . 119.6 ?
C1A C2A H2AA . . 119.6 ?
C4A C3A C2A . . 119.4(2) ?
C4A C3A H3AA . . 120.3 ?
C2A C3A H3AA . . 120.3 ?
C3A C4A C5A . . 120.6(2) ?
C3A C4A H4AA . . 119.7 ?
C5A C4A H4AA . . 119.7 ?
C4A C5A C6A . . 121.00(19) ?
C4A C5A H5AA . . 119.5 ?
C6A C5A H5AA . . 119.5 ?
C1A C6A C5A . . 117.86(18) ?
C1A C6A Sn1A . . 122.98(15) ?
C5A C6A Sn1A . . 119.03(14) ?
C8A C7A C12A . . 116.9(2) ?
C8A C7A Sn1A . . 122.62(17) ?
C12A C7A Sn1A . . 120.47(18) ?
C7A C8A C9A . . 121.8(3) ?
C7A C8A H8AA . . 119.1 ?
C9A C8A H8AA . . 119.1 ?
C10A C9A C8A . . 120.7(3) ?
C10A C9A H9AA . . 119.6 ?
C8A C9A H9AA . . 119.6 ?
C9A C10A C11A . . 119.4(3) ?
C9A C10A H10A . . 120.3 ?
C11A C10A H10A . . 120.3 ?
C10A C11A C12A . . 120.0(3) ?
C10A C11A H11A . . 120.0 ?
C12A C11A H11A . . 120.0 ?
C7A C12A C11A . . 121.1(3) ?
C7A C12A H12A . . 119.5 ?
C11A C12A H12A . . 119.5 ?
C18A C13A C14A . . 118.41(17) ?
C18A C13A Sn1A . . 117.13(13) ?
C14A C13A Sn1A . . 124.24(14) ?
C15A C14A C13A . . 120.58(19) ?
C15A C14A H14A . . 119.7 ?
C13A C14A H14A . . 119.7 ?
C16A C15A C14A . . 119.8(2) ?
C16A C15A H15A . . 120.1 ?
C14A C15A H15A . . 120.1 ?
C17A C16A C15A . . 120.56(19) ?
C17A C16A H16A . . 119.7 ?
C15A C16A H16A . . 119.7 ?
C16A C17A C18A . . 119.78(19) ?
C16A C17A H17A . . 120.1 ?
C18A C17A H17A . . 120.1 ?
C17A C18A C13A . . 120.87(18) ?
C17A C18A H18A . . 119.6 ?
C13A C18A H18A . . 119.6 ?
O2A C19A O1A . . 121.92(19) ?
O2A C19A C20A . . 124.23(19) ?
O1A C19A C20A . . 113.85(18) ?
C21A C20A C25A . . 120.37(18) ?
C21A C20A C19A . . 118.65(18) ?
C25A C20A C19A . . 120.98(17) ?
C20A C21A C22A . . 122.0(2) ?
C20A C21A H21A . . 119.0 ?
C22A C21A H21A . . 119.0 ?
C23A C22A C21A . . 119.0(2) ?
C23A C22A H22A . . 120.5 ?
C21A C22A H22A . . 120.5 ?
C22A C23A C24A . . 120.8(2) ?
C22A C23A H23A . . 119.6 ?
C24A C23A H23A . . 119.6 ?
C23A C24A C25A . . 122.25(18) ?
C23A C24A N2A . . 116.25(18) ?
C25A C24A N2A . . 121.49(18) ?
N1A C25A C24A . . 124.23(19) ?
N1A C25A C20A . . 120.28(18) ?
C24A C25A C20A . . 115.49(17) ?
O1B Sn1B C13B . . 112.17(6) ?
O1B Sn1B C6B . . 96.96(6) ?
C13B Sn1B C6B . . 111.36(7) ?
O1B Sn1B C7B . . 111.49(6) ?
C13B Sn1B C7B . . 115.50(6) ?
C6B Sn1B C7B . . 107.75(7) ?
C25B N1B H1NB . . 119.7(15) ?
C25B N1B H2NB . . 115.4(15) ?
H1NB N1B H2NB . . 125(2) ?
O4B N2B O3B . . 121.77(17) ?
O4B N2B C24B . . 118.73(17) ?
O3B N2B C24B . . 119.49(15) ?
C19B O1B Sn1B . . 105.37(10) ?
C6B C1B C2B . . 120.7(2) ?
C6B C1B H1BA . . 119.7 ?
C2B C1B H1BA . . 119.7 ?
C3B C2B C1B . . 120.4(2) ?
C3B C2B H2BA . . 119.8 ?
C1B C2B H2BA . . 119.8 ?
C4B C3B C2B . . 119.7(2) ?
C4B C3B H3BA . . 120.1 ?
C2B C3B H3BA . . 120.1 ?
C3B C4B C5B . . 120.5(2) ?
C3B C4B H4BA . . 119.7 ?
C5B C4B H4BA . . 119.7 ?
C6B C5B C4B . . 121.2(2) ?
C6B C5B H5BA . . 119.4 ?
C4B C5B H5BA . . 119.4 ?
C5B C6B C1B . . 117.59(17) ?
C5B C6B Sn1B . . 122.68(13) ?
C1B C6B Sn1B . . 119.60(14) ?
C12B C7B C8B . . 118.21(17) ?
C12B C7B Sn1B . . 118.28(14) ?
C8B C7B Sn1B . . 123.46(14) ?
C9B C8B C7B . . 120.8(2) ?
C9B C8B H8BA . . 119.6 ?
C7B C8B H8BA . . 119.6 ?
C10B C9B C8B . . 120.1(2) ?
C10B C9B H9BA . . 119.9 ?
C8B C9B H9BA . . 119.9 ?
C11B C10B C9B . . 120.0(2) ?
C11B C10B H10B . . 120.0 ?
C9B C10B H10B . . 120.0 ?
C10B C11B C12B . . 119.8(2) ?
C10B C11B H11B . . 120.1 ?
C12B C11B H11B . . 120.1 ?
C7B C12B C11B . . 121.1(2) ?
C7B C12B H12B . . 119.5 ?
C11B C12B H12B . . 119.5 ?
C14B C13B C18B . . 118.06(17) ?
C14B C13B Sn1B . . 120.07(14) ?
C18B C13B Sn1B . . 121.73(13) ?
C13B C14B C15B . . 120.3(2) ?
C13B C14B H14B . . 119.8 ?
C15B C14B H14B . . 119.8 ?
C16B C15B C14B . . 120.1(2) ?
C16B C15B H15B . . 119.9 ?
C14B C15B H15B . . 119.9 ?
C17B C16B C15B . . 120.4(2) ?
C17B C16B H16B . . 119.8 ?
C15B C16B H16B . . 119.8 ?
C16B C17B C18B . . 120.2(2) ?
C16B C17B H17B . . 119.9 ?
C18B C17B H17B . . 119.9 ?
C17B C18B C13B . . 120.86(19) ?
C17B C18B H18B . . 119.6 ?
C13B C18B H18B . . 119.6 ?
O2B C19B O1B . . 119.18(15) ?
O2B C19B C20B . . 123.75(15) ?
O1B C19B C20B . . 117.07(15) ?
C21B C20B C25B . . 120.08(15) ?
C21B C20B C19B . . 118.97(15) ?
C25B C20B C19B . . 120.95(14) ?
C20B C21B C22B . . 122.50(17) ?
C20B C21B H21B . . 118.8 ?
C22B C21B H21B . . 118.8 ?
C23B C22B C21B . . 118.82(17) ?
C23B C22B H22B . . 120.6 ?
C21B C22B H22B . . 120.6 ?
C22B C23B C24B . . 120.39(17) ?
C22B C23B H23B . . 119.8 ?
C24B C23B H23B . . 119.8 ?
C23B C24B C25B . . 122.25(16) ?
C23B C24B N2B . . 116.73(15) ?
C25B C24B N2B . . 120.99(16) ?
N1B C25B C24B . . 123.63(16) ?
N1B C25B C20B . . 120.39(16) ?
C24B C25B C20B . . 115.95(15) ?
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
Sn1A O1A . 2.0621(14) ?
Sn1A C7A . 2.108(2) ?
Sn1A C13A . 2.1221(18) ?
Sn1A C6A . 2.1302(19) ?
N1A C25A . 1.334(3) ?
N1A H1NA . 0.84(3) ?
N1A H2NA . 0.84(3) ?
N2A O4A . 1.219(2) ?
N2A O3A . 1.235(2) ?
N2A C24A . 1.445(3) ?
O1A C19A . 1.300(2) ?
O2A C19A . 1.225(3) ?
C1A C2A . 1.382(3) ?
C1A C6A . 1.390(3) ?
C1A H1AA . 0.9300 ?
C2A C3A . 1.374(3) ?
C2A H2AA . 0.9300 ?
C3A C4A . 1.365(3) ?
C3A H3AA . 0.9300 ?
C4A C5A . 1.374(3) ?
C4A H4AA . 0.9300 ?
C5A C6A . 1.395(3) ?
C5A H5AA . 0.9300 ?
C7A C8A . 1.371(3) ?
C7A C12A . 1.382(3) ?
C8A C9A . 1.373(4) ?
C8A H8AA . 0.9300 ?
C9A C10A . 1.342(4) ?
C9A H9AA . 0.9300 ?
C10A C11A . 1.370(5) ?
C10A H10A . 0.9300 ?
C11A C12A . 1.383(4) ?
C11A H11A . 0.9300 ?
C12A H12A . 0.9300 ?
C13A C18A . 1.388(3) ?
C13A C14A . 1.389(3) ?
C14A C15A . 1.385(3) ?
C14A H14A . 0.9300 ?
C15A C16A . 1.378(3) ?
C15A H15A . 0.9300 ?
C16A C17A . 1.365(3) ?
C16A H16A . 0.9300 ?
C17A C18A . 1.386(3) ?
C17A H17A . 0.9300 ?
C18A H18A . 0.9300 ?
C19A C20A . 1.498(3) ?
C20A C21A . 1.378(3) ?
C20A C25A . 1.432(3) ?
C21A C22A . 1.392(3) ?
C21A H21A . 0.9300 ?
C22A C23A . 1.358(3) ?
C22A H22A . 0.9300 ?
C23A C24A . 1.387(3) ?
C23A H23A . 0.9300 ?
C24A C25A . 1.422(3) ?
Sn1B O1B . 2.0836(12) ?
Sn1B C13B . 2.1224(17) ?
Sn1B C6B . 2.1289(16) ?
Sn1B C7B . 2.1343(17) ?
N1B C25B . 1.338(2) ?
N1B H1NB . 0.84(2) ?
N1B H2NB . 0.83(2) ?
N2B O4B . 1.225(2) ?
N2B O3B . 1.240(2) ?
N2B C24B . 1.447(2) ?
O1B C19B . 1.305(2) ?
O2B C19B . 1.239(2) ?
C1B C6B . 1.382(3) ?
C1B C2B . 1.383(3) ?
C1B H1BA . 0.9300 ?
C2B C3B . 1.361(4) ?
C2B H2BA . 0.9300 ?
C3B C4B . 1.351(4) ?
C3B H3BA . 0.9300 ?
C4B C5B . 1.378(3) ?
C4B H4BA . 0.9300 ?
C5B C6B . 1.377(2) ?
C5B H5BA . 0.9300 ?
C7B C12B . 1.380(3) ?
C7B C8B . 1.387(3) ?
C8B C9B . 1.382(3) ?
C8B H8BA . 0.9300 ?
C9B C10B . 1.372(3) ?
C9B H9BA . 0.9300 ?
C10B C11B . 1.371(4) ?
C10B H10B . 0.9300 ?
C11B C12B . 1.386(3) ?
C11B H11B . 0.9300 ?
C12B H12B . 0.9300 ?
C13B C14B . 1.384(3) ?
C13B C18B . 1.386(2) ?
C14B C15B . 1.389(3) ?
C14B H14B . 0.9300 ?
C15B C16B . 1.361(4) ?
C15B H15B . 0.9300 ?
C16B C17B . 1.357(3) ?
C16B H16B . 0.9300 ?
C17B C18B . 1.378(3) ?
C17B H17B . 0.9300 ?
C18B H18B . 0.9300 ?
C19B C20B . 1.480(2) ?
C20B C21B . 1.375(2) ?
C20B C25B . 1.427(2) ?
C21B C22B . 1.388(3) ?
C21B H21B . 0.9300 ?
C22B C23B . 1.368(3) ?
C22B H22B . 0.9300 ?
C23B C24B . 1.388(3) ?
C23B H23B . 0.9300 ?
C24B C25B . 1.420(2) ?
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
N1A H1NA O3A . 0.84(3) 2.02(3) 2.632(3) 129(2) yes
N1A H2NA O2A . 0.84(3) 1.99(3) 2.671(3) 138(2) yes
N1B H1NB O2B . 0.84(2) 1.98(3) 2.643(3) 135(2) yes
N1B H2NB O3B . 0.83(2) 1.96(2) 2.607(3) 135.3(19) yes
C15B H15B Cg1 2_566 0.9300 2.84 3.596(3) 139 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
C7A Sn1A O1A C19A . . . . 60.17(16) ?
C13A Sn1A O1A C19A . . . . -68.16(16) ?
C6A Sn1A O1A C19A . . . . 177.90(15) ?
C6A C1A C2A C3A . . . . 1.0(3) ?
C1A C2A C3A C4A . . . . 0.1(3) ?
C2A C3A C4A C5A . . . . -0.9(3) ?
C3A C4A C5A C6A . . . . 0.6(3) ?
C2A C1A C6A C5A . . . . -1.3(3) ?
C2A C1A C6A Sn1A . . . . 174.47(15) ?
C4A C5A C6A C1A . . . . 0.5(3) ?
C4A C5A C6A Sn1A . . . . -175.45(15) ?
O1A Sn1A C6A C1A . . . . -140.20(15) ?
C7A Sn1A C6A C1A . . . . -32.66(17) ?
C13A Sn1A C6A C1A . . . . 105.83(15) ?
O1A Sn1A C6A C5A . . . . 35.51(15) ?
C7A Sn1A C6A C5A . . . . 143.05(14) ?
C13A Sn1A C6A C5A . . . . -78.46(15) ?
O1A Sn1A C7A C8A . . . . -114.3(2) ?
C13A Sn1A C7A C8A . . . . 9.9(2) ?
C6A Sn1A C7A C8A . . . . 145.6(2) ?
O1A Sn1A C7A C12A . . . . 67.1(2) ?
C13A Sn1A C7A C12A . . . . -168.65(18) ?
C6A Sn1A C7A C12A . . . . -33.0(2) ?
C12A C7A C8A C9A . . . . 0.4(4) ?
Sn1A C7A C8A C9A . . . . -178.2(2) ?
C7A C8A C9A C10A . . . . 0.6(5) ?
C8A C9A C10A C11A . . . . -2.0(6) ?
C9A C10A C11A C12A . . . . 2.5(6) ?
C8A C7A C12A C11A . . . . 0.1(4) ?
Sn1A C7A C12A C11A . . . . 178.7(2) ?
C10A C11A C12A C7A . . . . -1.5(5) ?
O1A Sn1A C13A C18A . . . . -112.38(13) ?
C7A Sn1A C13A C18A . . . . 126.77(13) ?
C6A Sn1A C13A C18A . . . . -10.89(15) ?
O1A Sn1A C13A C14A . . . . 73.02(17) ?
C7A Sn1A C13A C14A . . . . -47.83(18) ?
C6A Sn1A C13A C14A . . . . 174.51(15) ?
C18A C13A C14A C15A . . . . -0.9(3) ?
Sn1A C13A C14A C15A . . . . 173.58(16) ?
C13A C14A C15A C16A . . . . 1.5(3) ?
C14A C15A C16A C17A . . . . -1.1(3) ?
C15A C16A C17A C18A . . . . 0.3(3) ?
C16A C17A C18A C13A . . . . 0.3(3) ?
C14A C13A C18A C17A . . . . 0.1(3) ?
Sn1A C13A C18A C17A . . . . -174.86(14) ?
Sn1A O1A C19A O2A . . . . 7.5(3) ?
Sn1A O1A C19A C20A . . . . -172.66(12) ?
O2A C19A C20A C21A . . . . -176.47(19) ?
O1A C19A C20A C21A . . . . 3.7(3) ?
O2A C19A C20A C25A . . . . 3.2(3) ?
O1A C19A C20A C25A . . . . -176.63(16) ?
C25A C20A C21A C22A . . . . 1.3(3) ?
C19A C20A C21A C22A . . . . -179.03(19) ?
C20A C21A C22A C23A . . . . 1.0(3) ?
C21A C22A C23A C24A . . . . -1.9(3) ?
C22A C23A C24A C25A . . . . 0.4(3) ?
C22A C23A C24A N2A . . . . -179.87(19) ?
O4A N2A C24A C23A . . . . -6.1(3) ?
O3A N2A C24A C23A . . . . 173.9(2) ?
O4A N2A C24A C25A . . . . 173.64(18) ?
O3A N2A C24A C25A . . . . -6.3(3) ?
C23A C24A C25A N1A . . . . -178.63(19) ?
N2A C24A C25A N1A . . . . 1.6(3) ?
C23A C24A C25A C20A . . . . 1.8(3) ?
N2A C24A C25A C20A . . . . -177.91(16) ?
C21A C20A C25A N1A . . . . 177.84(18) ?
C19A C20A C25A N1A . . . . -1.9(3) ?
C21A C20A C25A C24A . . . . -2.6(2) ?
C19A C20A C25A C24A . . . . 177.70(15) ?
C13B Sn1B O1B C19B . . . . 66.64(12) ?
C6B Sn1B O1B C19B . . . . -176.88(11) ?
C7B Sn1B O1B C19B . . . . -64.66(12) ?
C6B C1B C2B C3B . . . . 0.4(4) ?
C1B C2B C3B C4B . . . . -0.1(4) ?
C2B C3B C4B C5B . . . . -0.2(4) ?
C3B C4B C5B C6B . . . . 0.1(4) ?
C4B C5B C6B C1B . . . . 0.2(3) ?
C4B C5B C6B Sn1B . . . . 175.92(16) ?
C2B C1B C6B C5B . . . . -0.5(4) ?
C2B C1B C6B Sn1B . . . . -176.3(2) ?
O1B Sn1B C6B C5B . . . . 7.96(17) ?
C13B Sn1B C6B C5B . . . . 125.08(16) ?
C7B Sn1B C6B C5B . . . . -107.29(16) ?
O1B Sn1B C6B C1B . . . . -176.38(17) ?
C13B Sn1B C6B C1B . . . . -59.26(18) ?
C7B Sn1B C6B C1B . . . . 68.37(18) ?
O1B Sn1B C7B C12B . . . . -102.93(15) ?
C13B Sn1B C7B C12B . . . . 127.50(15) ?
C6B Sn1B C7B C12B . . . . 2.31(16) ?
O1B Sn1B C7B C8B . . . . 79.86(16) ?
C13B Sn1B C7B C8B . . . . -49.71(17) ?
C6B Sn1B C7B C8B . . . . -174.90(15) ?
C12B C7B C8B C9B . . . . 1.2(3) ?
Sn1B C7B C8B C9B . . . . 178.44(16) ?
C7B C8B C9B C10B . . . . 0.0(3) ?
C8B C9B C10B C11B . . . . -0.5(4) ?
C9B C10B C11B C12B . . . . -0.3(4) ?
C8B C7B C12B C11B . . . . -2.0(3) ?
Sn1B C7B C12B C11B . . . . -179.35(18) ?
C10B C11B C12B C7B . . . . 1.5(4) ?
O1B Sn1B C13B C14B . . . . 96.73(15) ?
C6B Sn1B C13B C14B . . . . -10.72(16) ?
C7B Sn1B C13B C14B . . . . -134.04(14) ?
O1B Sn1B C13B C18B . . . . -87.64(15) ?
C6B Sn1B C13B C18B . . . . 164.91(14) ?
C7B Sn1B C13B C18B . . . . 41.60(17) ?
C18B C13B C14B C15B . . . . -0.8(3) ?
Sn1B C13B C14B C15B . . . . 175.01(17) ?
C13B C14B C15B C16B . . . . -0.3(4) ?
C14B C15B C16B C17B . . . . 0.5(4) ?
C15B C16B C17B C18B . . . . 0.3(4) ?
C16B C17B C18B C13B . . . . -1.4(4) ?
C14B C13B C18B C17B . . . . 1.6(3) ?
Sn1B C13B C18B C17B . . . . -174.13(17) ?
Sn1B O1B C19B O2B . . . . -0.83(18) ?
Sn1B O1B C19B C20B . . . . 179.09(11) ?
O2B C19B C20B C21B . . . . 178.42(17) ?
O1B C19B C20B C21B . . . . -1.5(2) ?
O2B C19B C20B C25B . . . . -1.7(2) ?
O1B C19B C20B C25B . . . . 178.38(14) ?
C25B C20B C21B C22B . . . . 1.4(3) ?
C19B C20B C21B C22B . . . . -178.70(17) ?
C20B C21B C22B C23B . . . . -1.4(3) ?
C21B C22B C23B C24B . . . . 0.3(3) ?
C22B C23B C24B C25B . . . . 0.8(3) ?
C22B C23B C24B N2B . . . . -177.28(18) ?
O4B N2B C24B C23B . . . . 7.7(3) ?
O3B N2B C24B C23B . . . . -171.67(18) ?
O4B N2B C24B C25B . . . . -170.48(18) ?
O3B N2B C24B C25B . . . . 10.2(3) ?
C23B C24B C25B N1B . . . . -179.08(18) ?
N2B C24B C25B N1B . . . . -1.1(3) ?
C23B C24B C25B C20B . . . . -0.8(2) ?
N2B C24B C25B C20B . . . . 177.20(15) ?
C21B C20B C25B N1B . . . . 178.04(18) ?
C19B C20B C25B N1B . . . . -1.8(2) ?
C21B C20B C25B C24B . . . . -0.3(2) ?
C19B C20B C25B C24B . . . . 179.85(14) ?
