#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/31/2223160.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_2223160
loop_
_publ_author_name
'Gao, Zhongjun'
'Zhai, Xiurong'
'Zhou, Fangxia'
'Cheng, Zhenjiao'
_publ_section_title
;
 [N'-(3-Methoxy-2-oxidobenzylidene)nicotinohydrazidato]diphenyltin(IV)
;
_journal_coeditor_code           NC2154
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1134
_journal_paper_doi               10.1107/S1600536809033170
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn (C6 H5)2 (C14 H11 N3 O3)]'
_chemical_formula_moiety         'C26 H21 N3 O3 Sn'
_chemical_formula_sum            'C26 H21 N3 O3 Sn'
_chemical_formula_weight         542.15
_chemical_name_systematic
;
[N'-(3-Methoxy-2-oxidobenzylidene)nicotinohydrazidato]diphenyltin(IV)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.015(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9653(14)
_cell_length_b                   20.771(3)
_cell_length_c                   12.903(2)
_cell_measurement_reflns_used    9021
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.131
_cell_measurement_theta_min      2.363
_cell_volume                     2309.5(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9743
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.6980
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.488
_refine_ls_abs_structure_details 'Flack (1983), 3753 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         7970
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0304P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                7720
_reflns_number_total             7970
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nc2154.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2223160
_cod_database_fobs_code          2223160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
C C1 0.8744(5) 0.6897(3) -0.3633(3) 0.0776(13) Uani d . 1 . .
H H1 0.9124 0.6724 -0.4174 0.093 Uiso calc R 1 . .
C C2 0.8341(5) 0.6481(2) -0.2940(3) 0.0701(11) Uani d . 1 . .
H H2 0.8451 0.6038 -0.3000 0.084 Uiso calc R 1 . .
C C3 0.7773(5) 0.67369(19) -0.2162(3) 0.0616(10) Uani d . 1 . .
H H3 0.7483 0.6464 -0.1680 0.074 Uiso calc R 1 . .
C C4 0.7615(4) 0.73871(18) -0.2066(3) 0.0464(8) Uani d . 1 . .
C C5 0.8047(5) 0.7776(2) -0.2807(3) 0.0636(9) Uani d . 1 . .
H H5 0.7928 0.8219 -0.2765 0.076 Uiso calc R 1 . .
C C6 0.7003(3) 0.76720(19) -0.1211(2) 0.0439(7) Uani d . 1 . .
C C7 0.6190(4) 0.9109(2) -0.0230(3) 0.0493(8) Uani d . 1 . .
H H7 0.6455 0.9369 -0.0739 0.059 Uiso calc R 1 . .
C C8 0.5591(4) 0.94252(17) 0.0557(3) 0.0450(7) Uani d . 1 . .
C C9 0.5271(5) 1.00873(19) 0.0427(3) 0.0617(10) Uani d . 1 . .
H H9 0.5505 1.0306 -0.0137 0.074 Uiso calc R 1 . .
C C10 0.4628(5) 1.04139(19) 0.1105(3) 0.0663(11) Uani d . 1 . .
H H10 0.4433 1.0853 0.1008 0.080 Uiso calc R 1 . .
C C11 0.4258(4) 1.00908(19) 0.1950(3) 0.0562(9) Uani d . 1 . .
H H11 0.3798 1.0315 0.2405 0.067 Uiso calc R 1 . .
C C12 0.4566(4) 0.94435(17) 0.2120(3) 0.0451(8) Uani d . 1 . .
C C13 0.5281(3) 0.9105(2) 0.1433(2) 0.0423(7) Uani d . 1 . .
C C14 0.3611(6) 0.9384(2) 0.3658(3) 0.0778(14) Uani d . 1 . .
H H14A 0.4295 0.9713 0.4040 0.117 Uiso calc R 1 . .
H H14B 0.3445 0.9070 0.4161 0.117 Uiso calc R 1 . .
H H14C 0.2636 0.9572 0.3278 0.117 Uiso calc R 1 . .
C C15 0.7839(4) 0.73385(18) 0.1970(3) 0.0467(8) Uani d . 1 . .
C C16 0.8784(4) 0.7704(3) 0.2785(3) 0.0642(10) Uani d . 1 . .
H H16 0.8672 0.8150 0.2783 0.077 Uiso calc R 1 . .
C C17 0.9909(5) 0.7405(3) 0.3613(3) 0.0903(17) Uani d . 1 . .
H H17 1.0556 0.7650 0.4158 0.108 Uiso calc R 1 . .
C C18 1.0053(6) 0.6746(4) 0.3617(4) 0.0964(19) Uani d . 1 . .
H H18 1.0799 0.6547 0.4170 0.116 Uiso calc R 1 . .
C C19 0.9121(5) 0.6382(3) 0.2823(4) 0.0799(13) Uani d . 1 . .
H H19 0.9218 0.5936 0.2838 0.096 Uiso calc R 1 . .
C C20 0.8033(4) 0.6679(2) 0.1997(3) 0.0619(10) Uani d . 1 . .
H H20 0.7415 0.6429 0.1446 0.074 Uiso calc R 1 . .
C C21 0.3786(4) 0.73152(16) 0.0491(2) 0.0431(7) Uani d . 1 . .
C C22 0.2814(4) 0.75321(18) 0.1083(3) 0.0557(9) Uani d . 1 . .
H H22 0.3108 0.7879 0.1550 0.067 Uiso calc R 1 . .
C C23 0.1402(5) 0.7230(2) 0.0975(4) 0.0725(12) Uani d . 1 . .
H H23 0.0753 0.7372 0.1380 0.087 Uiso calc R 1 . .
C C24 0.0961(5) 0.6727(2) 0.0281(4) 0.0723(12) Uani d . 1 . .
H H24 0.0005 0.6530 0.0205 0.087 Uiso calc R 1 . .
C C25 0.1911(5) 0.6512(2) -0.0301(3) 0.0703(11) Uani d . 1 . .
H H25 0.1605 0.6169 -0.0775 0.084 Uiso calc R 1 . .
C C26 0.3332(4) 0.68023(18) -0.0189(3) 0.0525(8) Uani d . 1 . .
H H26 0.3988 0.6648 -0.0579 0.063 Uiso calc R 1 . .
C C27 0.0013(5) 0.9828(3) 1.1151(4) 0.0785(14) Uani d . 1 . .
H H27 -0.0341 0.9980 1.1719 0.094 Uiso calc R 1 . .
C C28 0.0037(5) 0.9185(3) 1.1010(3) 0.0764(11) Uani d . 1 . .
H H28 -0.0280 0.8907 1.1474 0.092 Uiso calc R 1 . .
C C29 0.0535(5) 0.8947(2) 1.0178(3) 0.0643(11) Uani d . 1 . .
H H29 0.0553 0.8506 1.0061 0.077 Uiso calc R 1 . .
C C30 0.1012(4) 0.93724(18) 0.9516(3) 0.0499(8) Uani d . 1 . .
C C31 0.0949(5) 1.0015(2) 0.9724(3) 0.0693(11) Uani d . 1 . .
H H31 0.1268 1.0302 0.9274 0.083 Uiso calc R 1 . .
C C32 0.1608(4) 0.9145(2) 0.8613(2) 0.0474(7) Uani d . 1 . .
C C33 0.2466(4) 0.7762(2) 0.7514(2) 0.0496(8) Uani d . 1 . .
H H33 0.2118 0.7488 0.7968 0.060 Uiso calc R 1 . .
C C34 0.3089(4) 0.74560(17) 0.6728(3) 0.0457(8) Uani d . 1 . .
C C35 0.3156(5) 0.67813(19) 0.6717(3) 0.0589(9) Uani d . 1 . .
H H35 0.2772 0.6547 0.7202 0.071 Uiso calc R 1 . .
C C36 0.3774(5) 0.64637(19) 0.6007(3) 0.0630(10) Uani d . 1 . .
H H36 0.3809 0.6016 0.6008 0.076 Uiso calc R 1 . .
C C37 0.4350(5) 0.68106(19) 0.5283(3) 0.0565(9) Uani d . 1 . .
H H37 0.4777 0.6594 0.4802 0.068 Uiso calc R 1 . .
C C38 0.4295(4) 0.74709(17) 0.5272(3) 0.0478(8) Uani d . 1 . .
C C39 0.3666(4) 0.78110(17) 0.6002(2) 0.0443(7) Uani d . 1 . .
C C40 0.5481(6) 0.7553(2) 0.3835(3) 0.0762(13) Uani d . 1 . .
H H40A 0.6348 0.7293 0.4207 0.114 Uiso calc R 1 . .
H H40B 0.5823 0.7875 0.3418 0.114 Uiso calc R 1 . .
H H40C 0.4711 0.7286 0.3364 0.114 Uiso calc R 1 . .
C C41 0.4735(4) 0.97590(17) 0.6996(3) 0.0476(8) Uani d . 1 . .
C C42 0.4710(5) 1.03547(19) 0.7470(3) 0.0603(10) Uani d . 1 . .
H H42 0.3837 1.0477 0.7678 0.072 Uiso calc R 1 . .
C C43 0.5954(6) 1.0772(2) 0.7640(4) 0.0797(13) Uani d . 1 . .
H H43 0.5916 1.1172 0.7955 0.096 Uiso calc R 1 . .
C C44 0.7229(6) 1.0592(3) 0.7345(5) 0.0973(17) Uani d . 1 . .
H H44 0.8071 1.0870 0.7462 0.117 Uiso calc R 1 . .
C C45 0.7294(6) 1.0005(3) 0.6876(5) 0.0980(17) Uani d . 1 . .
H H45 0.8182 0.9886 0.6684 0.118 Uiso calc R 1 . .
C C46 0.6038(5) 0.9588(2) 0.6685(3) 0.0699(11) Uani d . 1 . .
H H46 0.6073 0.9194 0.6350 0.084 Uiso calc R 1 . .
C C47 0.0803(4) 0.94225(17) 0.5471(3) 0.0460(7) Uani d . 1 . .
C C48 0.0773(5) 1.0006(2) 0.4981(3) 0.0672(11) Uani d . 1 . .
H H48 0.1631 1.0276 0.5197 0.081 Uiso calc R 1 . .
C C49 -0.0503(6) 1.0207(3) 0.4169(4) 0.0865(15) Uani d . 1 . .
H H49 -0.0515 1.0612 0.3859 0.104 Uiso calc R 1 . .
C C50 -0.1721(5) 0.9809(3) 0.3834(4) 0.0833(14) Uani d . 1 . .
H H50 -0.2568 0.9937 0.3275 0.100 Uiso calc R 1 . .
C C51 -0.1740(5) 0.9226(3) 0.4294(4) 0.0919(15) Uani d . 1 . .
H H51 -0.2597 0.8958 0.4058 0.110 Uiso calc R 1 . .
C C52 -0.0482(5) 0.9032(2) 0.5116(4) 0.0753(13) Uani d . 1 . .
H H52 -0.0499 0.8632 0.5436 0.090 Uiso calc R 1 . .
N N1 0.6398(3) 0.84948(14) -0.0300(2) 0.0438(6) Uani d . 1 . .
N N2 0.6926(4) 0.82985(15) -0.1167(2) 0.0502(7) Uani d . 1 . .
N N3 0.1728(4) 0.85239(16) 0.8523(2) 0.0571(8) Uani d . 1 . .
N N4 0.2328(3) 0.83689(15) 0.7669(2) 0.0473(7) Uani d . 1 . .
N N5 0.8630(5) 0.7541(2) -0.3585(3) 0.0853(13) Uani d . 1 . .
N N6 0.0461(5) 1.0262(2) 1.0533(3) 0.0824(11) Uani d . 1 . .
O O1 0.5663(3) 0.84980(12) 0.16702(17) 0.0551(6) Uani d . 1 . .
O O2 0.4289(3) 0.90798(15) 0.29086(18) 0.0591(7) Uani d . 1 . .
O O3 0.6595(3) 0.72733(11) -0.05616(18) 0.0519(6) Uani d . 1 . .
O O4 0.1992(3) 0.95651(12) 0.8002(2) 0.0596(7) Uani d . 1 . .
O O5 0.3664(3) 0.84455(12) 0.5949(2) 0.0608(7) Uani d . 1 . .
O O6 0.4834(3) 0.78554(13) 0.4596(2) 0.0646(7) Uani d . 1 . .
Sn Sn1 0.60021(2) 0.773826(10) 0.074059(15) 0.03996(6) Uani d . 1 . .
Sn Sn2 0.27721(3) 0.915473(10) 0.672005(17) 0.04469(7) Uani 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
N5 C1 C2 . . 124.3(4) ?
N5 C1 H1 . . 117.8 ?
C2 C1 H1 . . 117.8 ?
C3 C2 C1 . . 117.4(4) ?
C3 C2 H2 . . 121.3 ?
C1 C2 H2 . . 121.3 ?
C2 C3 C4 . . 121.6(4) ?
C2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
C3 C4 C5 . . 117.3(3) ?
C3 C4 C6 . . 122.0(3) ?
C5 C4 C6 . . 120.7(4) ?
N5 C5 C4 . . 122.9(5) ?
N5 C5 H5 . . 118.6 ?
C4 C5 H5 . . 118.6 ?
O3 C6 N2 . . 125.4(3) ?
O3 C6 C4 . . 116.9(3) ?
N2 C6 C4 . . 117.7(3) ?
N1 C7 C8 . . 126.1(3) ?
N1 C7 H7 . . 116.9 ?
C8 C7 H7 . . 116.9 ?
C13 C8 C9 . . 118.7(3) ?
C13 C8 C7 . . 123.4(4) ?
C9 C8 C7 . . 117.9(3) ?
C10 C9 C8 . . 121.5(3) ?
C10 C9 H9 . . 119.3 ?
C8 C9 H9 . . 119.3 ?
C9 C10 C11 . . 119.9(4) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C12 C11 C10 . . 120.9(3) ?
C12 C11 H11 . . 119.6 ?
C10 C11 H11 . . 119.6 ?
O2 C12 C11 . . 126.7(3) ?
O2 C12 C13 . . 113.9(3) ?
C11 C12 C13 . . 119.3(3) ?
O1 C13 C8 . . 122.8(3) ?
O1 C13 C12 . . 117.5(3) ?
C8 C13 C12 . . 119.6(4) ?
O2 C14 H14A . . 109.5 ?
O2 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O2 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C20 C15 C16 . . 118.7(4) ?
C20 C15 Sn1 . . 118.4(3) ?
C16 C15 Sn1 . . 122.8(3) ?
C15 C16 C17 . . 119.9(5) ?
C15 C16 H16 . . 120.0 ?
C17 C16 H16 . . 120.0 ?
C18 C17 C16 . . 119.6(5) ?
C18 C17 H17 . . 120.2 ?
C16 C17 H17 . . 120.2 ?
C19 C18 C17 . . 120.9(5) ?
C19 C18 H18 . . 119.6 ?
C17 C18 H18 . . 119.6 ?
C18 C19 C20 . . 119.5(5) ?
C18 C19 H19 . . 120.3 ?
C20 C19 H19 . . 120.3 ?
C19 C20 C15 . . 121.5(5) ?
C19 C20 H20 . . 119.3 ?
C15 C20 H20 . . 119.3 ?
C26 C21 C22 . . 119.1(3) ?
C26 C21 Sn1 . . 121.4(2) ?
C22 C21 Sn1 . . 119.3(3) ?
C21 C22 C23 . . 119.7(4) ?
C21 C22 H22 . . 120.2 ?
C23 C22 H22 . . 120.2 ?
C24 C23 C22 . . 120.3(4) ?
C24 C23 H23 . . 119.8 ?
C22 C23 H23 . . 119.8 ?
C25 C24 C23 . . 120.2(4) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C24 C25 C26 . . 120.0(4) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C21 C26 C25 . . 120.6(4) ?
C21 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
N6 C27 C28 . . 124.7(4) ?
N6 C27 H27 . . 117.7 ?
C28 C27 H27 . . 117.7 ?
C27 C28 C29 . . 119.0(5) ?
C27 C28 H28 . . 120.5 ?
C29 C28 H28 . . 120.5 ?
C28 C29 C30 . . 118.8(4) ?
C28 C29 H29 . . 120.6 ?
C30 C29 H29 . . 120.6 ?
C31 C30 C29 . . 117.9(4) ?
C31 C30 C32 . . 120.6(4) ?
C29 C30 C32 . . 121.5(4) ?
N6 C31 C30 . . 124.5(4) ?
N6 C31 H31 . . 117.7 ?
C30 C31 H31 . . 117.7 ?
O4 C32 N3 . . 125.2(3) ?
O4 C32 C30 . . 118.6(4) ?
N3 C32 C30 . . 116.2(3) ?
N4 C33 C34 . . 128.1(3) ?
N4 C33 H33 . . 116.0 ?
C34 C33 H33 . . 116.0 ?
C39 C34 C35 . . 119.7(3) ?
C39 C34 C33 . . 121.9(3) ?
C35 C34 C33 . . 118.4(3) ?
C36 C35 C34 . . 121.0(4) ?
C36 C35 H35 . . 119.5 ?
C34 C35 H35 . . 119.5 ?
C35 C36 C37 . . 119.8(4) ?
C35 C36 H36 . . 120.1 ?
C37 C36 H36 . . 120.1 ?
C38 C37 C36 . . 120.5(4) ?
C38 C37 H37 . . 119.8 ?
C36 C37 H37 . . 119.8 ?
O6 C38 C37 . . 125.0(3) ?
O6 C38 C39 . . 114.2(3) ?
C37 C38 C39 . . 120.8(3) ?
O5 C39 C34 . . 124.4(3) ?
O5 C39 C38 . . 117.4(3) ?
C34 C39 C38 . . 118.2(3) ?
O6 C40 H40A . . 109.5 ?
O6 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
O6 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C46 C41 C42 . . 118.5(4) ?
C46 C41 Sn2 . . 122.0(3) ?
C42 C41 Sn2 . . 119.5(3) ?
C43 C42 C41 . . 121.4(4) ?
C43 C42 H42 . . 119.3 ?
C41 C42 H42 . . 119.3 ?
C44 C43 C42 . . 119.3(5) ?
C44 C43 H43 . . 120.3 ?
C42 C43 H43 . . 120.3 ?
C43 C44 C45 . . 120.8(5) ?
C43 C44 H44 . . 119.6 ?
C45 C44 H44 . . 119.6 ?
C44 C45 C46 . . 120.2(5) ?
C44 C45 H45 . . 119.9 ?
C46 C45 H45 . . 119.9 ?
C41 C46 C45 . . 119.8(4) ?
C41 C46 H46 . . 120.1 ?
C45 C46 H46 . . 120.1 ?
C48 C47 C52 . . 117.5(4) ?
C48 C47 Sn2 . . 119.6(3) ?
C52 C47 Sn2 . . 123.0(3) ?
C47 C48 C49 . . 121.7(4) ?
C47 C48 H48 . . 119.2 ?
C49 C48 H48 . . 119.2 ?
C50 C49 C48 . . 119.1(5) ?
C50 C49 H49 . . 120.4 ?
C48 C49 H49 . . 120.4 ?
C49 C50 C51 . . 121.2(4) ?
C49 C50 H50 . . 119.4 ?
C51 C50 H50 . . 119.4 ?
C50 C51 C52 . . 119.6(4) ?
C50 C51 H51 . . 120.2 ?
C52 C51 H51 . . 120.2 ?
C51 C52 C47 . . 120.9(5) ?
C51 C52 H52 . . 119.5 ?
C47 C52 H52 . . 119.5 ?
C7 N1 N2 . . 115.6(3) ?
C7 N1 Sn1 . . 128.4(2) ?
N2 N1 Sn1 . . 115.9(2) ?
C6 N2 N1 . . 111.2(3) ?
C32 N3 N4 . . 111.1(3) ?
C33 N4 N3 . . 115.1(3) ?
C33 N4 Sn2 . . 128.0(2) ?
N3 N4 Sn2 . . 116.7(2) ?
C1 N5 C5 . . 116.5(4) ?
C27 N6 C31 . . 115.0(4) ?
C13 O1 Sn1 . . 131.97(19) ?
C12 O2 C14 . . 117.9(3) ?
C6 O3 Sn1 . . 113.3(2) ?
C32 O4 Sn2 . . 113.7(2) ?
C39 O5 Sn2 . . 133.2(2) ?
C38 O6 C40 . . 117.9(3) ?
O1 Sn1 C21 . . 97.12(12) y
O1 Sn1 C15 . . 94.22(12) y
C21 Sn1 C15 . . 117.09(12) y
O1 Sn1 O3 . . 156.71(9) y
C21 Sn1 O3 . . 96.90(11) y
C15 Sn1 O3 . . 95.83(12) y
O1 Sn1 N1 . . 83.12(11) y
C21 Sn1 N1 . . 121.10(11) y
C15 Sn1 N1 . . 121.65(12) y
O3 Sn1 N1 . . 73.72(11) y
O5 Sn2 C47 . . 100.04(12) y
O5 Sn2 C41 . . 95.16(12) y
C47 Sn2 C41 . . 117.07(13) y
O5 Sn2 O4 . . 155.61(9) y
C47 Sn2 O4 . . 95.87(11) y
C41 Sn2 O4 . . 93.89(12) y
O5 Sn2 N4 . . 83.65(11) y
C47 Sn2 N4 . . 112.89(12) y
C41 Sn2 N4 . . 129.37(12) y
O4 Sn2 N4 . . 73.13(11) y
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
C1 N5 . 1.345(6) ?
C1 C2 . 1.361(6) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.354(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.367(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.386(5) ?
C4 C6 . 1.485(4) ?
C5 N5 . 1.345(5) ?
C5 H5 . 0.9300 ?
C6 O3 . 1.300(4) ?
C6 N2 . 1.305(5) ?
C7 N1 . 1.296(5) ?
C7 C8 . 1.432(5) ?
C7 H7 . 0.9300 ?
C8 C13 . 1.404(5) ?
C8 C9 . 1.405(5) ?
C9 C10 . 1.355(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.396(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.378(5) ?
C11 H11 . 0.9300 ?
C12 O2 . 1.344(4) ?
C12 C13 . 1.416(5) ?
C13 O1 . 1.321(5) ?
C14 O2 . 1.424(4) ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 C20 . 1.381(6) ?
C15 C16 . 1.383(5) ?
C15 Sn1 . 2.115(3) y
C16 C17 . 1.396(7) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.374(8) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.359(8) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.375(6) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C26 . 1.369(5) ?
C21 C22 . 1.382(5) ?
C21 Sn1 . 2.115(3) y
C22 C23 . 1.385(6) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.363(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.357(6) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.381(5) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 N6 . 1.337(6) ?
C27 C28 . 1.350(8) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.364(6) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.377(5) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.367(5) ?
C30 C32 . 1.487(5) ?
C31 N6 . 1.340(5) ?
C31 H31 . 0.9300 ?
C32 O4 . 1.285(4) ?
C32 N3 . 1.302(5) ?
C33 N4 . 1.288(6) ?
C33 C34 . 1.434(5) ?
C33 H33 . 0.9300 ?
C34 C39 . 1.399(5) ?
C34 C35 . 1.403(5) ?
C35 C36 . 1.365(5) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.387(5) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.372(5) ?
C37 H37 . 0.9300 ?
C38 O6 . 1.366(4) ?
C38 C39 . 1.413(5) ?
C39 O5 . 1.320(4) ?
C40 O6 . 1.417(4) ?
C40 H40A . 0.9600 ?
C40 H40B . 0.9600 ?
C40 H40C . 0.9600 ?
C41 C46 . 1.382(5) ?
C41 C42 . 1.383(5) ?
C41 Sn2 . 2.111(3) y
C42 C43 . 1.381(6) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.354(7) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.370(8) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.388(7) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C47 C48 . 1.364(5) ?
C47 C52 . 1.380(5) ?
C47 Sn2 . 2.110(3) y
C48 C49 . 1.386(6) ?
C48 H48 . 0.9300 ?
C49 C50 . 1.342(7) ?
C49 H49 . 0.9300 ?
C50 C51 . 1.351(8) ?
C50 H50 . 0.9300 ?
C51 C52 . 1.379(7) ?
C51 H51 . 0.9300 ?
C52 H52 . 0.9300 ?
N1 N2 . 1.390(4) ?
N1 Sn1 . 2.159(3) y
N3 N4 . 1.390(4) ?
N4 Sn2 . 2.143(3) y
O1 Sn1 . 2.055(2) y
O3 Sn1 . 2.129(2) y
O4 Sn2 . 2.143(2) y
O5 Sn2 . 2.059(2) y
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
N5 C1 C2 C3 . . . . 0.7(8) ?
C1 C2 C3 C4 . . . . -0.3(7) ?
C2 C3 C4 C5 . . . . 0.6(6) ?
C2 C3 C4 C6 . . . . -179.6(4) ?
C3 C4 C5 N5 . . . . -1.3(6) ?
C6 C4 C5 N5 . . . . 178.9(4) ?
C3 C4 C6 O3 . . . . -1.1(5) ?
C5 C4 C6 O3 . . . . 178.6(3) ?
C3 C4 C6 N2 . . . . 178.5(4) ?
C5 C4 C6 N2 . . . . -1.8(5) ?
N1 C7 C8 C13 . . . . 6.3(6) ?
N1 C7 C8 C9 . . . . -172.4(4) ?
C13 C8 C9 C10 . . . . -2.1(6) ?
C7 C8 C9 C10 . . . . 176.6(4) ?
C8 C9 C10 C11 . . . . -0.5(7) ?
C9 C10 C11 C12 . . . . 1.3(6) ?
C10 C11 C12 O2 . . . . 179.0(4) ?
C10 C11 C12 C13 . . . . 0.6(6) ?
C9 C8 C13 O1 . . . . -174.2(3) ?
C7 C8 C13 O1 . . . . 7.2(5) ?
C9 C8 C13 C12 . . . . 4.0(5) ?
C7 C8 C13 C12 . . . . -174.6(3) ?
O2 C12 C13 O1 . . . . -3.6(4) ?
C11 C12 C13 O1 . . . . 175.0(3) ?
O2 C12 C13 C8 . . . . 178.1(3) ?
C11 C12 C13 C8 . . . . -3.3(5) ?
C20 C15 C16 C17 . . . . 0.1(5) ?
Sn1 C15 C16 C17 . . . . 175.7(3) ?
C15 C16 C17 C18 . . . . -0.8(7) ?
C16 C17 C18 C19 . . . . 0.3(8) ?
C17 C18 C19 C20 . . . . 0.9(8) ?
C18 C19 C20 C15 . . . . -1.6(7) ?
C16 C15 C20 C19 . . . . 1.1(6) ?
Sn1 C15 C20 C19 . . . . -174.7(3) ?
C26 C21 C22 C23 . . . . -0.2(5) ?
Sn1 C21 C22 C23 . . . . -175.8(3) ?
C21 C22 C23 C24 . . . . -0.9(6) ?
C22 C23 C24 C25 . . . . 0.9(7) ?
C23 C24 C25 C26 . . . . 0.1(7) ?
C22 C21 C26 C25 . . . . 1.3(5) ?
Sn1 C21 C26 C25 . . . . 176.8(3) ?
C24 C25 C26 C21 . . . . -1.2(6) ?
N6 C27 C28 C29 . . . . -0.7(8) ?
C27 C28 C29 C30 . . . . 0.7(7) ?
C28 C29 C30 C31 . . . . -0.5(6) ?
C28 C29 C30 C32 . . . . 178.3(4) ?
C29 C30 C31 N6 . . . . 0.2(7) ?
C32 C30 C31 N6 . . . . -178.5(4) ?
C31 C30 C32 O4 . . . . -3.3(5) ?
C29 C30 C32 O4 . . . . 178.0(3) ?
C31 C30 C32 N3 . . . . 175.3(4) ?
C29 C30 C32 N3 . . . . -3.5(5) ?
N4 C33 C34 C39 . . . . 0.6(6) ?
N4 C33 C34 C35 . . . . 178.7(4) ?
C39 C34 C35 C36 . . . . -0.1(6) ?
C33 C34 C35 C36 . . . . -178.3(4) ?
C34 C35 C36 C37 . . . . 0.1(6) ?
C35 C36 C37 C38 . . . . -0.4(6) ?
C36 C37 C38 O6 . . . . 179.8(3) ?
C36 C37 C38 C39 . . . . 0.6(6) ?
C35 C34 C39 O5 . . . . -179.7(3) ?
C33 C34 C39 O5 . . . . -1.6(5) ?
C35 C34 C39 C38 . . . . 0.3(5) ?
C33 C34 C39 C38 . . . . 178.4(3) ?
O6 C38 C39 O5 . . . . 0.2(4) ?
C37 C38 C39 O5 . . . . 179.4(3) ?
O6 C38 C39 C34 . . . . -179.8(3) ?
C37 C38 C39 C34 . . . . -0.6(5) ?
C46 C41 C42 C43 . . . . -0.5(6) ?
Sn2 C41 C42 C43 . . . . -178.4(3) ?
C41 C42 C43 C44 . . . . -0.5(7) ?
C42 C43 C44 C45 . . . . 0.3(9) ?
C43 C44 C45 C46 . . . . 0.7(10) ?
C42 C41 C46 C45 . . . . 1.5(6) ?
Sn2 C41 C46 C45 . . . . 179.4(4) ?
C44 C45 C46 C41 . . . . -1.7(9) ?
C52 C47 C48 C49 . . . . 1.0(7) ?
Sn2 C47 C48 C49 . . . . -179.0(4) ?
C47 C48 C49 C50 . . . . -2.0(8) ?
C48 C49 C50 C51 . . . . 1.8(9) ?
C49 C50 C51 C52 . . . . -0.6(8) ?
C50 C51 C52 C47 . . . . -0.5(8) ?
C48 C47 C52 C51 . . . . 0.3(7) ?
Sn2 C47 C52 C51 . . . . -179.7(3) ?
C8 C7 N1 N2 . . . . 177.0(3) ?
C8 C7 N1 Sn1 . . . . -2.1(5) ?
O3 C6 N2 N1 . . . . 2.2(5) ?
C4 C6 N2 N1 . . . . -177.4(3) ?
C7 N1 N2 C6 . . . . -175.9(3) ?
Sn1 N1 N2 C6 . . . . 3.4(4) ?
O4 C32 N3 N4 . . . . -0.2(5) ?
C30 C32 N3 N4 . . . . -178.6(3) ?
C34 C33 N4 N3 . . . . -177.8(3) ?
C34 C33 N4 Sn2 . . . . 6.4(5) ?
C32 N3 N4 C33 . . . . -179.1(3) ?
C32 N3 N4 Sn2 . . . . -2.8(4) ?
C2 C1 N5 C5 . . . . -1.4(8) ?
C4 C5 N5 C1 . . . . 1.7(7) ?
C28 C27 N6 C31 . . . . 0.4(7) ?
C30 C31 N6 C27 . . . . -0.2(7) ?
C8 C13 O1 Sn1 . . . . -25.6(5) ?
C12 C13 O1 Sn1 . . . . 156.2(2) ?
C11 C12 O2 C14 . . . . -0.1(6) ?
C13 C12 O2 C14 . . . . 178.3(3) ?
N2 C6 O3 Sn1 . . . . -6.7(4) ?
C4 C6 O3 Sn1 . . . . 172.9(2) ?
N3 C32 O4 Sn2 . . . . 3.0(4) ?
C30 C32 O4 Sn2 . . . . -178.6(2) ?
C34 C39 O5 Sn2 . . . . -5.2(5) ?
C38 C39 O5 Sn2 . . . . 174.8(2) ?
C37 C38 O6 C40 . . . . 1.0(6) ?
C39 C38 O6 C40 . . . . -179.9(3) ?
C13 O1 Sn1 C21 . . . . -98.2(3) ?
C13 O1 Sn1 C15 . . . . 143.8(3) ?
C13 O1 Sn1 O3 . . . . 28.4(5) ?
C13 O1 Sn1 N1 . . . . 22.4(3) ?
C26 C21 Sn1 O1 . . . . 173.8(3) ?
C22 C21 Sn1 O1 . . . . -10.7(3) ?
C26 C21 Sn1 C15 . . . . -87.7(3) ?
C22 C21 Sn1 C15 . . . . 87.8(3) ?
C26 C21 Sn1 O3 . . . . 12.5(3) ?
C22 C21 Sn1 O3 . . . . -172.0(3) ?
C26 C21 Sn1 N1 . . . . 87.6(3) ?
C22 C21 Sn1 N1 . . . . -96.9(3) ?
C20 C15 Sn1 O1 . . . . 148.8(3) ?
C16 C15 Sn1 O1 . . . . -26.8(3) ?
C20 C15 Sn1 C21 . . . . 48.6(3) ?
C16 C15 Sn1 C21 . . . . -127.0(3) ?
C20 C15 Sn1 O3 . . . . -52.3(3) ?
C16 C15 Sn1 O3 . . . . 132.1(3) ?
C20 C15 Sn1 N1 . . . . -126.7(3) ?
C16 C15 Sn1 N1 . . . . 57.7(3) ?
C6 O3 Sn1 O1 . . . . -0.4(4) ?
C6 O3 Sn1 C21 . . . . 126.2(2) ?
C6 O3 Sn1 C15 . . . . -115.5(2) ?
C6 O3 Sn1 N1 . . . . 5.8(2) ?
C7 N1 Sn1 O1 . . . . -8.3(3) ?
N2 N1 Sn1 O1 . . . . 172.5(2) ?
C7 N1 Sn1 C21 . . . . 85.9(3) ?
N2 N1 Sn1 C21 . . . . -93.3(3) ?
C7 N1 Sn1 C15 . . . . -99.0(3) ?
N2 N1 Sn1 C15 . . . . 81.8(3) ?
C7 N1 Sn1 O3 . . . . 174.1(3) ?
N2 N1 Sn1 O3 . . . . -5.0(2) ?
C39 O5 Sn2 C47 . . . . -103.9(3) ?
C39 O5 Sn2 C41 . . . . 137.4(3) ?
C39 O5 Sn2 O4 . . . . 26.1(5) ?
C39 O5 Sn2 N4 . . . . 8.3(3) ?
C48 C47 Sn2 O5 . . . . -109.5(3) ?
C52 C47 Sn2 O5 . . . . 70.5(3) ?
C48 C47 Sn2 C41 . . . . -8.4(4) ?
C52 C47 Sn2 C41 . . . . 171.6(3) ?
C48 C47 Sn2 O4 . . . . 89.0(3) ?
C52 C47 Sn2 O4 . . . . -91.0(3) ?
C48 C47 Sn2 N4 . . . . 163.2(3) ?
C52 C47 Sn2 N4 . . . . -16.8(3) ?
C46 C41 Sn2 O5 . . . . -1.4(3) ?
C42 C41 Sn2 O5 . . . . 176.4(3) ?
C46 C41 Sn2 C47 . . . . -105.4(3) ?
C42 C41 Sn2 C47 . . . . 72.4(3) ?
C46 C41 Sn2 O4 . . . . 155.9(3) ?
C42 C41 Sn2 O4 . . . . -26.2(3) ?
C46 C41 Sn2 N4 . . . . 84.6(3) ?
C42 C41 Sn2 N4 . . . . -97.5(3) ?
C32 O4 Sn2 O5 . . . . -21.6(4) ?
C32 O4 Sn2 C47 . . . . 109.0(3) ?
C32 O4 Sn2 C41 . . . . -133.2(2) ?
C32 O4 Sn2 N4 . . . . -3.2(2) ?
C33 N4 Sn2 O5 . . . . -8.6(3) ?
N3 N4 Sn2 O5 . . . . 175.7(3) ?
C33 N4 Sn2 C47 . . . . 89.7(3) ?
N3 N4 Sn2 C47 . . . . -86.1(3) ?
C33 N4 Sn2 C41 . . . . -100.1(3) ?
N3 N4 Sn2 C41 . . . . 84.2(3) ?
C33 N4 Sn2 O4 . . . . 179.0(3) ?
N3 N4 Sn2 O4 . . . . 3.2(2) ?
