#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006366.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_2006366
loop_
_publ_author_name
'Watson, Suzanne'
'Errington, William'
'Fenn, David'
'Moore, Peter'
'Wallbridge, Malcolm G.H.'
_publ_section_title
;
 {Tris[N-(salicylidene)-2-aminoethyl]amine}tin(IV) Iodide
 Acetonitrile Solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1031
_journal_page_last               1034
_journal_paper_doi               10.1107/S0108270197003855
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Sn (C27 H27 N4 O3)] I , 0.5C H3 C N'
_chemical_formula_sum            'C28 H28.5 I N4.5 O3 Sn'
_chemical_formula_weight         721.64
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.45870(10)
_cell_length_b                   14.9163(3)
_cell_length_c                   17.8510(3)
_cell_measurement_reflns_used    7070
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      0.95
_cell_volume                     5691.05(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1995b)'
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device
' Siemens SMART CCD area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24313
_diffrn_reflns_theta_max         23.21
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1995a; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.140
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         8072
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.241
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_obs          .0369
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0302P)²+11.1015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0975
_refine_ls_wR_factor_obs         .0788
_reflns_number_observed          6599
_reflns_number_total             8089
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bs1015.cif
_cod_data_source_block           trensn
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0302P)^2^+11.1015P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0302P)^2^+11.1015P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5691.0(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H28.50 I N4.50 O3 Sn'
_cod_database_code               2006366
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
I1 -.25108(2) 1.49780(3) -.83662(2) .05020(13) Uani d . 1 . I
I2 .12115(2) .60267(3) .25947(2) .05127(13) Uani d . 1 . I
Sn1 -.36046(2) 1.31201(3) -.52791(2) .03717(12) Uani d . 1 . Sn
Sn2 .09886(2) 1.25243(2) -.56490(2) .03263(11) Uani d . 1 . Sn
O11 -.4378(2) 1.3246(3) -.6039(2) .0547(11) Uani d . 1 . O
O12 -.4111(2) 1.2901(3) -.4379(2) .0480(10) Uani d . 1 . O
O13 -.3728(2) 1.4441(3) -.5045(2) .0612(12) Uani d . 1 . O
N11 -.3837(2) 1.1694(3) -.5391(3) .0477(13) Uani d . 1 . N
N12 -.2611(2) 1.2144(3) -.5551(3) .0458(12) Uani d . 1 . N
N13 -.2836(2) 1.3307(3) -.4395(3) .0427(12) Uani d . 1 . N
N14 -.3181(2) 1.3603(3) -.6267(3) .0388(11) Uani d . 1 . N
C101 -.4897(3) 1.2778(6) -.6136(3) .056(2) Uani d D 1 . C
C102 -.5424(3) 1.3166(6) -.6528(4) .072(2) Uani d D 1 . C
H102 -.5401(3) 1.3760(6) -.6699(4) .086 Uiso calc R 1 . H
C103 -.5970(4) 1.2700(9) -.6668(5) .098(3) Uani d D 1 . C
H103 -.6315(4) 1.2966(9) -.6943(5) .118 Uiso calc R 1 . H
C104 -.6013(4) 1.1826(9) -.6399(5) .097(4) Uani d D 1 . C
H104 -.6394(4) 1.1515(9) -.6475(5) .117 Uiso calc R 1 . H
C105 -.5508(4) 1.1420(6) -.6026(4) .080(3) Uani d D 1 . C
H105 -.5539(4) 1.0825(6) -.5861(4) .096 Uiso calc R 1 . H
C106 -.4935(3) 1.1890(5) -.5886(4) .056(2) Uani d D 1 . C
C107 -.4413(3) 1.1400(5) -.5567(3) .059(2) Uani d . 1 . C
H107 -.4485(3) 1.0792(5) -.5468(3) .071 Uiso calc R 1 . H
C108 -.3346(3) 1.1064(5) -.5130(4) .064(2) Uani d . 1 . C
H10A -.3501(3) 1.0447(5) -.5180(4) .077 Uiso calc R 1 . H
H10B -.3209(3) 1.1175(5) -.4599(4) .077 Uiso calc R 1 . H
C109 -.2810(3) 1.1204(4) -.5609(4) .055(2) Uani d . 1 . C
H10C -.2460(3) 1.0811(4) -.5437(4) .065 Uiso calc R 1 . H
H10D -.2943(3) 1.1056(4) -.6134(4) .065 Uiso calc R 1 . H
C110 -.2135(3) 1.2276(5) -.4909(4) .059(2) Uani d . 1 . C
H11A -.1716(3) 1.2186(5) -.5072(4) .071 Uiso calc R 1 . H
H11B -.2198(3) 1.1839(5) -.4513(4) .071 Uiso calc R 1 . H
C111 -.2195(3) 1.3208(5) -.4612(4) .058(2) Uani d . 1 . C
H11C -.1891(3) 1.3305(5) -.4176(4) .069 Uiso calc R 1 . H
H11D -.2115(3) 1.3648(5) -.5000(4) .069 Uiso calc R 1 . H
C112 -.2919(3) 1.3614(4) -.3743(3) .049(2) Uani d . 1 . C
H112 -.2555(3) 1.3782(4) -.3443(3) .059 Uiso calc R 1 . H
C113 -.3501(3) 1.3735(4) -.3413(3) .0406(14) Uani d D 1 . C
C114 -.3498(3) 1.4199(4) -.2733(3) .054(2) Uani d D 1 . C
H114 -.3118(3) 1.4425(4) -.2505(3) .065 Uiso calc R 1 . H
C115 -.4036(3) 1.4334(5) -.2391(4) .059(2) Uani d D 1 . C
H115 -.4027(3) 1.4667(5) -.1943(4) .071 Uiso calc R 1 . H
C116 -.4586(3) 1.3981(5) -.2705(4) .059(2) Uani d D 1 . C
H116 -.4955(3) 1.4060(5) -.2466(4) .071 Uiso calc R 1 . H
C117 -.4604(3) 1.3516(5) -.3362(4) .058(2) Uani d D 1 . C
H117 -.4987(3) 1.3275(5) -.3565(4) .070 Uiso calc R 1 . H
C118 -.4063(3) 1.3382(4) -.3749(3) .0413(14) Uani d D 1 . C
C119 -.2384(3) 1.2484(4) -.6261(4) .052(2) Uani d . 1 . C
H11E -.2215(3) 1.1986(4) -.6539(4) .063 Uiso calc R 1 . H
H11F -.2048(3) 1.2921(4) -.6145(4) .063 Uiso calc R 1 . H
C120 -.2914(3) 1.2917(4) -.6733(3) .0452(15) Uani d . 1 . C
H12A -.2761(3) 1.3192(4) -.7180(3) .054 Uiso calc R 1 . H
H12B -.3232(3) 1.2470(4) -.6895(3) .054 Uiso calc R 1 . H
C121 -.3212(3) 1.4424(4) -.6508(3) .0403(14) Uani d . 1 . C
H121 -.3045(3) 1.4532(4) -.6969(3) .048 Uiso calc R 1 . H
C122 -.3469(2) 1.5184(4) -.6161(3) .0382(13) Uani d D 1 . C
C123 -.3464(3) 1.5999(4) -.6563(4) .056(2) Uani d D 1 . C
H123 -.3297(3) 1.6017(4) -.7032(4) .067 Uiso calc R 1 . H
C124 -.3702(3) 1.6767(5) -.6272(4) .066(2) Uani d D 1 . C
H124 -.3702(3) 1.7307(5) -.6542(4) .079 Uiso calc R 1 . H
C125 -.3944(3) 1.6739(5) -.5578(4) .064(2) Uani d D 1 . C
H125 -.4105(3) 1.7266(5) -.5380(4) .077 Uiso calc R 1 . H
C126 -.3951(3) 1.5962(4) -.5176(4) .056(2) Uani d D 1 . C
H126 -.4118(3) 1.5961(4) -.4706(4) .067 Uiso calc R 1 . H
C127 -.3714(3) 1.5164(4) -.5454(3) .0461(15) Uani d D 1 . C
O21 .1226(2) 1.1480(2) -.4937(2) .0389(9) Uani d . 1 . O
O22 .0225(2) 1.2729(2) -.5056(2) .0371(9) Uani d . 1 . O
O23 .1474(2) 1.3356(2) -.4889(2) .0436(10) Uani d . 1 . O
N21 .1944(2) 1.2358(3) -.5974(3) .0392(11) Uani d . 1 . N
N22 .1022(2) 1.2517(3) -.7164(3) .0403(11) Uani d . 1 . N
N23 .0408(2) 1.1449(3) -.6194(2) .0340(10) Uani d . 1 . N
N24 .0645(2) 1.3787(3) -.6160(2) .0353(11) Uani d . 1 . N
C201 .1774(2) 1.1335(3) -.4552(3) .0311(12) Uani d D 1 . C
C202 .1784(2) 1.0879(3) -.3861(3) .0350(13) Uani d D 1 . C
H202 .1407(2) 1.0684(3) -.3685(3) .042 Uiso calc R 1 . H
C203 .2336(3) 1.0715(4) -.3443(3) .0445(15) Uani d D 1 . C
H203 .2332(3) 1.0423(4) -.2977(3) .053 Uiso calc R 1 . H
C204 .2906(3) 1.0972(4) -.3694(4) .050(2) Uani d D 1 . C
H204 .3283(3) 1.0877(4) -.3395(4) .060 Uiso calc R 1 . H
C205 .2904(3) 1.1369(4) -.4389(3) .0444(15) Uani d D 1 . C
H205 .3287(3) 1.1509(4) -.4578(3) .053 Uiso calc R 1 . H
C206 .2344(2) 1.1571(3) -.4824(3) .0356(13) Uani d D 1 . C
C207 .2390(3) 1.2010(4) -.5531(3) .0417(14) Uani d . 1 . C
H207 .2793(3) 1.2050(4) -.5694(3) .050 Uiso calc R 1 . H
C208 .2096(3) 1.2751(5) -.6690(3) .050(2) Uani d . 1 . C
H20A .2534(3) 1.2631(5) -.6769(3) .060 Uiso calc R 1 . H
H20B .2035(3) 1.3402(5) -.6681(3) .060 Uiso calc R 1 . H
C209 .1682(3) 1.2351(4) -.7304(3) .049(2) Uani d . 1 . C
H20C .1759(3) 1.1705(4) -.7329(3) .058 Uiso calc R 1 . H
H20D .1768(3) 1.2618(4) -.7786(3) .058 Uiso calc R 1 . H
C210 .0605(3) 1.1799(4) -.7466(3) .0459(15) Uani d . 1 . C
H21A .0749(3) 1.1565(4) -.7934(3) .055 Uiso calc R 1 . H
H21B .0179(3) 1.2030(4) -.7574(3) .055 Uiso calc R 1 . H
C211 .0611(3) 1.1065(4) -.6886(3) .0416(14) Uani d . 1 . C
H21C .0329(3) 1.0579(4) -.7066(3) .050 Uiso calc R 1 . H
H21D .1034(3) 1.0818(4) -.6791(3) .050 Uiso calc R 1 . H
C212 -.0030(2) 1.1060(4) -.5870(3) .0343(13) Uani d . 1 . C
H212 -.0207(2) 1.0549(4) -.6113(3) .041 Uiso calc R 1 . H
C213 -.0283(2) 1.1312(4) -.5184(3) .0344(13) Uani d D 1 . C
C214 -.0703(2) 1.0699(4) -.4884(3) .0426(15) Uani d D 1 . C
H214 -.0804(2) 1.0164(4) -.5145(3) .051 Uiso calc R 1 . H
C215 -.0964(3) 1.0864(4) -.4231(4) .050(2) Uani d D 1 . C
H215 -.1237(3) 1.0445(4) -.4042(4) .060 Uiso calc R 1 . H
C216 -.0822(3) 1.1662(5) -.3844(4) .050(2) Uani d D 1 . C
H216 -.0997(3) 1.1780(5) -.3390(4) .060 Uiso calc R 1 . H
C217 -.0425(3) 1.2275(4) -.4129(3) .0421(14) Uani d D 1 . C
H217 -.0340(3) 1.2816(4) -.3869(3) .050 Uiso calc R 1 . H
C218 -.0144(2) 1.2112(4) -.4797(3) .0328(12) Uani d D 1 . C
C219 .0800(3) 1.3409(4) -.7438(3) .0440(14) Uani d . 1 . C
H21E .0606(3) 1.3361(4) -.7955(3) .053 Uiso calc R 1 . H
H21F .1153(3) 1.3826(4) -.7434(3) .053 Uiso calc R 1 . H
C220 .0329(3) 1.3750(4) -.6927(3) .0427(14) Uani d . 1 . C
H22A .0181(3) 1.4347(4) -.7088(3) .051 Uiso calc R 1 . H
H22B -.0032(3) 1.3345(4) -.6943(3) .051 Uiso calc R 1 . H
C221 .0633(2) 1.4539(4) -.5802(3) .0373(13) Uani d . 1 . C
H221 .0411(2) 1.5008(4) -.6056(3) .045 Uiso calc R 1 . H
C222 .0916(2) 1.4744(4) -.5064(3) .0361(13) Uani d D 1 . C
C223 .0784(2) 1.5582(4) -.4771(3) .0395(14) Uani d D 1 . C
H223 .0517(2) 1.5976(4) -.5059(3) .047 Uiso calc R 1 . H
C224 .1035(3) 1.5842(4) -.4073(4) .051(2) Uani d D 1 . C
H224 .0930(3) 1.6402(4) -.3877(4) .062 Uiso calc R 1 . H
C225 .1450(3) 1.5268(5) -.3652(4) .053(2) Uani d D 1 . C
H225 .1629(3) 1.5445(5) -.3175(4) .064 Uiso calc R 1 . H
C226 .1594(3) 1.4445(4) -.3939(3) .0459(15) Uani d D 1 . C
H226 .1879(3) 1.4071(4) -.3659(3) .055 Uiso calc R 1 . H
C227 .1322(2) 1.4152(4) -.4644(3) .0381(14) Uani d D 1 . C
N1S .5326(4) .9071(5) .3925(4) .095(2) Uiso d . 1 . N
C1S .4323(4) .8874(6) .3046(5) .087(3) Uiso d . 1 . C
H1S1 .4081(14) .837(3) .321(2) .130 Uiso calc R 1 . H
H1S2 .4435(4) .877(4) .2539(8) .130 Uiso calc R 1 . H
H1S3 .4075(14) .9417(16) .305(3) .130 Uiso calc R 1 . H
C2S .4884(4) .8974(5) .3547(5) .070(2) Uiso d . 1 . C
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'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
O13 Sn1 O12 84.5(2) y
O13 Sn1 O11 86.3(2) y
O12 Sn1 O11 94.5(2) y
O13 Sn1 N14 85.3(2) y
O12 Sn1 N14 168.2(2) y
O11 Sn1 N14 78.9(2) y
O13 Sn1 N11 157.8(2) y
O12 Sn1 N11 77.5(2) y
O11 Sn1 N11 82.2(2) y
N14 Sn1 N11 110.9(2) y
O13 Sn1 N13 80.4(2) y
O12 Sn1 N13 82.7(2) y
O11 Sn1 N13 166.6(2) y
N14 Sn1 N13 101.5(2) y
N11 Sn1 N13 109.8(2) y
O21 Sn2 O22 87.63(14) y
O21 Sn2 O23 88.1(2) y
O22 Sn2 O23 87.13(15) y
O21 Sn2 N24 165.6(2) y
O22 Sn2 N24 80.32(15) y
O23 Sn2 N24 83.6(2) y
O21 Sn2 N21 83.8(2) y
O22 Sn2 N21 164.0(2) y
O23 Sn2 N21 79.2(2) y
N24 Sn2 N21 106.0(2) y
O21 Sn2 N23 79.6(2) y
O22 Sn2 N23 83.70(15) y
O23 Sn2 N23 164.9(2) y
N24 Sn2 N23 106.6(2) y
N21 Sn2 N23 107.8(2) y
C101 O11 Sn1 131.7(4) ?
C118 O12 Sn1 124.8(3) ?
C127 O13 Sn1 132.4(4) ?
C107 N11 C108 119.8(6) ?
C107 N11 Sn1 122.9(5) ?
C108 N11 Sn1 116.4(4) ?
C109 N12 C110 111.0(5) ?
C109 N12 C119 112.4(5) ?
C110 N12 C119 111.0(5) ?
C112 N13 C111 119.0(5) ?
C112 N13 Sn1 123.0(4) ?
C111 N13 Sn1 117.2(4) ?
C121 N14 C120 118.8(5) ?
C121 N14 Sn1 124.6(4) ?
C120 N14 Sn1 116.1(4) ?
O11 C101 C102 119.0(7) ?
O11 C101 C106 122.1(6) ?
C102 C101 C106 118.9(7) ?
C103 C102 C101 121.4(9) ?
C102 C103 C104 119.7(9) ?
C105 C104 C103 120.6(8) ?
C104 C105 C106 120.4(9) ?
C101 C106 C107 123.4(6) ?
C101 C106 C105 119.0(7) ?
C107 C106 C105 117.3(8) ?
N11 C107 C106 128.0(7) ?
N11 C108 C109 107.2(5) ?
N12 C109 C108 108.9(5) ?
N12 C110 C111 108.8(5) ?
N13 C111 C110 107.3(5) ?
N13 C112 C113 127.9(5) ?
C114 C113 C118 119.7(5) ?
C114 C113 C112 118.8(5) ?
C118 C113 C112 121.5(5) ?
C115 C114 C113 121.4(6) ?
C116 C115 C114 119.6(6) ?
C117 C116 C115 120.4(6) ?
C116 C117 C118 122.1(6) ?
O12 C118 C113 124.4(5) ?
O12 C118 C117 118.8(5) ?
C113 C118 C117 116.7(5) ?
N12 C119 C120 109.6(5) ?
N14 C120 C119 107.3(5) ?
N14 C121 C122 128.1(5) ?
C127 C122 C123 119.6(5) ?
C127 C122 C121 124.1(5) ?
C123 C122 C121 116.3(5) ?
C124 C123 C122 120.3(6) ?
C123 C124 C125 119.6(6) ?
C126 C125 C124 121.2(6) ?
C125 C126 C127 120.8(6) ?
O13 C127 C126 118.3(6) ?
O13 C127 C122 123.3(5) ?
C126 C127 C122 118.4(6) ?
C201 O21 Sn2 127.3(3) ?
C218 O22 Sn2 127.3(3) ?
C227 O23 Sn2 129.7(3) ?
C207 N21 C208 118.8(5) ?
C207 N21 Sn2 122.8(4) ?
C208 N21 Sn2 118.0(3) ?
C210 N22 C209 112.2(5) ?
C210 N22 C219 111.5(5) ?
C209 N22 C219 112.2(4) ?
C212 N23 C211 119.3(5) ?
C212 N23 Sn2 122.5(4) ?
C211 N23 Sn2 117.3(3) ?
C221 N24 C220 117.6(5) ?
C221 N24 Sn2 124.1(4) ?
C220 N24 Sn2 117.7(3) ?
O21 C201 C206 122.8(5) ?
O21 C201 C202 118.5(4) ?
C206 C201 C202 118.6(5) ?
C203 C202 C201 120.7(5) ?
C202 C203 C204 121.3(6) ?
C205 C204 C203 118.5(6) ?
C204 C205 C206 121.7(5) ?
C201 C206 C205 119.1(5) ?
C201 C206 C207 123.4(5) ?
C205 C206 C207 117.5(5) ?
N21 C207 C206 128.0(5) ?
N21 C208 C209 108.6(5) ?
C208 C209 N22 109.2(5) ?
N22 C210 C211 108.1(5) ?
N23 C211 C210 108.1(4) ?
N23 C212 C213 127.9(5) ?
C218 C213 C214 118.5(5) ?
C218 C213 C212 124.4(5) ?
C214 C213 C212 117.1(5) ?
C215 C214 C213 122.0(6) ?
C214 C215 C216 119.4(5) ?
C217 C216 C215 119.9(6) ?
C216 C217 C218 121.6(6) ?
O22 C218 C213 122.0(5) ?
O22 C218 C217 119.4(5) ?
C213 C218 C217 118.5(5) ?
N22 C219 C220 108.5(5) ?
N24 C220 C219 107.2(4) ?
N24 C221 C222 127.9(5) ?
C223 C222 C227 120.0(5) ?
C223 C222 C221 116.9(5) ?
C227 C222 C221 123.1(5) ?
C224 C223 C222 121.2(6) ?
C223 C224 C225 119.6(6) ?
C226 C225 C224 119.9(6) ?
C225 C226 C227 121.4(6) ?
O23 C227 C222 123.3(5) ?
O23 C227 C226 118.7(5) ?
C222 C227 C226 117.9(5) ?
N1S C2S C1S 178.0(9) ?
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 O13 . 2.036(4) y
Sn1 O12 . 2.045(4) y
Sn1 O11 . 2.055(4) y
Sn1 N14 . 2.177(5) y
Sn1 N11 . 2.191(5) y
Sn1 N13 . 2.196(5) y
Sn2 O21 . 2.046(4) y
Sn2 O22 . 2.051(3) y
Sn2 O23 . 2.052(4) y
Sn2 N24 . 2.191(4) y
Sn2 N21 . 2.193(4) y
Sn2 N23 . 2.204(4) y
O11 C101 . 1.314(7) ?
O12 C118 . 1.330(7) ?
O13 C127 . 1.305(7) ?
N11 C107 . 1.323(8) ?
N11 C108 . 1.456(8) ?
N12 C109 . 1.467(8) ?
N12 C110 . 1.479(8) ?
N12 C119 . 1.487(8) ?
N13 C112 . 1.278(7) ?
N13 C111 . 1.471(7) ?
N14 C121 . 1.298(7) ?
N14 C120 . 1.467(7) ?
C101 C102 . 1.400(9) ?
C101 C106 . 1.403(10) ?
C102 C103 . 1.367(12) ?
C103 C104 . 1.394(14) ?
C104 C105 . 1.363(13) ?
C105 C106 . 1.417(10) ?
C106 C107 . 1.413(10) ?
C108 C109 . 1.509(9) ?
C110 C111 . 1.497(9) ?
C112 C113 . 1.439(8) ?
C113 C114 . 1.397(8) ?
C113 C118 . 1.401(8) ?
C114 C115 . 1.368(9) ?
C115 C116 . 1.367(9) ?
C116 C117 . 1.359(9) ?
C117 C118 . 1.417(8) ?
C119 C120 . 1.500(9) ?
C121 C122 . 1.427(8) ?
C122 C127 . 1.408(8) ?
C122 C123 . 1.412(8) ?
C123 C124 . 1.375(9) ?
C124 C125 . 1.385(10) ?
C125 C126 . 1.365(10) ?
C126 C127 . 1.403(8) ?
O21 C201 . 1.326(6) ?
O22 C218 . 1.324(6) ?
O23 C227 . 1.317(7) ?
N21 C207 . 1.294(7) ?
N21 C208 . 1.470(7) ?
N22 C210 . 1.468(7) ?
N22 C209 . 1.480(7) ?
N22 C219 . 1.482(7) ?
N23 C212 . 1.285(6) ?
N23 C211 . 1.463(7) ?
N24 C221 . 1.292(7) ?
N24 C220 . 1.475(7) ?
C201 C206 . 1.401(7) ?
C201 C202 . 1.407(7) ?
C202 C203 . 1.365(8) ?
C203 C204 . 1.393(8) ?
C204 C205 . 1.375(8) ?
C205 C206 . 1.404(7) ?
C206 C207 . 1.434(8) ?
C208 C209 . 1.474(9) ?
C210 C211 . 1.506(8) ?
C212 C213 . 1.433(7) ?
C213 C218 . 1.399(8) ?
C213 C214 . 1.421(7) ?
C214 C215 . 1.359(8) ?
C215 C216 . 1.396(9) ?
C216 C217 . 1.378(8) ?
C217 C218 . 1.406(7) ?
C219 C220 . 1.509(8) ?
C221 C222 . 1.434(8) ?
C222 C223 . 1.394(8) ?
C222 C227 . 1.408(8) ?
C223 C224 . 1.369(9) ?
C224 C225 . 1.405(9) ?
C225 C226 . 1.375(9) ?
C226 C227 . 1.409(8) ?
N1S C2S . 1.123(9) ?
C1S C2S . 1.443(11) ?
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
_geom_torsion_publ_flag
O13 Sn1 O11 C101 -128.0(5) ?
O12 Sn1 O11 C101 -43.8(5) ?
N14 Sn1 O11 C101 146.1(6) ?
N11 Sn1 O11 C101 32.9(5) ?
N13 Sn1 O11 C101 -121.2(8) ?
O13 Sn1 O12 C118 -38.5(5) ?
O11 Sn1 O12 C118 -124.4(5) ?
N14 Sn1 O12 C118 -69.2(9) ?
N11 Sn1 O12 C118 154.6(5) ?
N13 Sn1 O12 C118 42.4(4) ?
O12 Sn1 O13 C127 -157.1(6) ?
O11 Sn1 O13 C127 -62.2(6) ?
N14 Sn1 O13 C127 16.9(6) ?
N11 Sn1 O13 C127 -121.1(6) ?
N13 Sn1 O13 C127 119.4(6) ?
O13 Sn1 N11 C107 31.7(8) ?
O12 Sn1 N11 C107 68.6(5) ?
O11 Sn1 N11 C107 -27.8(5) ?
N14 Sn1 N11 C107 -102.7(5) ?
N13 Sn1 N11 C107 146.0(5) ?
O13 Sn1 N11 C108 -137.5(5) ?
O12 Sn1 N11 C108 -100.7(4) ?
O11 Sn1 N11 C108 162.9(4) ?
N14 Sn1 N11 C108 88.1(4) ?
N13 Sn1 N11 C108 -23.3(5) ?
O13 Sn1 N13 C112 55.0(5) ?
O12 Sn1 N13 C112 -30.7(5) ?
O11 Sn1 N13 C112 48.1(10) ?
N14 Sn1 N13 C112 138.1(5) ?
N11 Sn1 N13 C112 -104.6(5) ?
O13 Sn1 N13 C111 -115.0(5) ?
O12 Sn1 N13 C111 159.4(5) ?
O11 Sn1 N13 C111 -121.9(7) ?
N14 Sn1 N13 C111 -31.8(5) ?
N11 Sn1 N13 C111 85.5(5) ?
O13 Sn1 N14 C121 -12.2(5) ?
O12 Sn1 N14 C121 18.4(11) ?
O11 Sn1 N14 C121 74.9(5) ?
N11 Sn1 N14 C121 152.0(4) ?
N13 Sn1 N14 C121 -91.4(5) ?
O13 Sn1 N14 C120 175.8(4) ?
O12 Sn1 N14 C120 -153.6(7) ?
O11 Sn1 N14 C120 -97.0(4) ?
N11 Sn1 N14 C120 -19.9(4) ?
N13 Sn1 N14 C120 96.7(4) ?
Sn1 O11 C101 C102 159.8(4) y
Sn1 O11 C101 C106 -22.7(9) y
O11 C101 C102 C103 177.8(6) ?
C106 C101 C102 C103 0.2(9) ?
C101 C102 C103 C104 1.7(11) ?
C102 C103 C104 C105 -2.8(13) ?
C103 C104 C105 C106 2.0(11) ?
O11 C101 C106 C107 -5.4(9) ?
C102 C101 C106 C107 172.1(6) ?
O11 C101 C106 C105 -178.6(5) ?
C102 C101 C106 C105 -1.0(9) ?
C104 C105 C106 C101 -0.1(10) ?
C104 C105 C106 C107 -173.6(6) ?
C108 N11 C107 C106 -174.3(6) ?
Sn1 N11 C107 C106 16.8(9) y
C101 C106 C107 N11 6.5(10) ?
C105 C106 C107 N11 179.8(6) ?
C107 N11 C108 C109 127.8(6) ?
Sn1 N11 C108 C109 -62.6(6) y
C110 N12 C109 C108 88.2(6) ?
C119 N12 C109 C108 -146.9(5) ?
N11 C108 C109 N12 57.0(7) ?
C109 N12 C110 C111 -149.9(5) ?
C119 N12 C110 C111 84.4(6) ?
C112 N13 C111 C110 129.8(6) ?
Sn1 N13 C111 C110 -59.9(6) y
N12 C110 C111 N13 58.2(7) ?
C111 N13 C112 C113 -177.8(6) ?
Sn1 N13 C112 C113 12.5(10) y
N13 C112 C113 C114 -171.1(6) ?
N13 C112 C113 C118 10.3(11) ?
C118 C113 C114 C115 -1.2(9) ?
C112 C113 C114 C115 -179.9(6) ?
C113 C114 C115 C116 2.3(10) ?
C114 C115 C116 C117 -1.4(11) ?
C115 C116 C117 C118 -0.5(11) ?
Sn1 O12 C118 C113 -36.6(8) y
Sn1 O12 C118 C117 146.7(5) y
C114 C113 C118 O12 -177.3(6) ?
C112 C113 C118 O12 1.3(9) ?
C114 C113 C118 C117 -0.6(9) ?
C112 C113 C118 C117 178.0(6) ?
C116 C117 C118 O12 178.4(6) ?
C116 C117 C118 C113 1.5(10) ?
C109 N12 C119 C120 92.9(6) ?
C110 N12 C119 C120 -142.2(5) ?
C121 N14 C120 C119 123.7(6) ?
Sn1 N14 C120 C119 -63.9(5) y
N12 C119 C120 N14 54.7(6) ?
C120 N14 C121 C122 177.8(5) ?
Sn1 N14 C121 C122 6.1(8) y
N14 C121 C122 C127 3.1(9) ?
N14 C121 C122 C123 -177.7(6) ?
C127 C122 C123 C124 -0.7(9) ?
C121 C122 C123 C124 -180.0(6) ?
C122 C123 C124 C125 0.5(10) ?
C123 C124 C125 C126 -0.2(11) ?
C124 C125 C126 C127 0.0(11) ?
Sn1 O13 C127 C126 166.3(5) y
Sn1 O13 C127 C122 -14.0(9) y
C125 C126 C127 O13 179.5(6) ?
C125 C126 C127 C122 -0.2(10) ?
C123 C122 C127 O13 -179.1(6) ?
C121 C122 C127 O13 0.1(9) ?
C123 C122 C127 C126 0.6(8) ?
C121 C122 C127 C126 179.8(6) ?
O22 Sn2 O21 C201 -128.4(4) ?
O23 Sn2 O21 C201 -41.2(4) ?
N24 Sn2 O21 C201 -95.5(7) ?
N21 Sn2 O21 C201 38.1(4) ?
N23 Sn2 O21 C201 147.6(4) ?
O21 Sn2 O22 C218 -41.2(4) ?
O23 Sn2 O22 C218 -129.4(4) ?
N24 Sn2 O22 C218 146.7(4) ?
N21 Sn2 O22 C218 -98.6(7) ?
N23 Sn2 O22 C218 38.6(4) ?
O21 Sn2 O23 C227 -136.5(4) ?
O22 Sn2 O23 C227 -48.8(4) ?
N24 Sn2 O23 C227 31.8(4) ?
N21 Sn2 O23 C227 139.4(5) ?
N23 Sn2 O23 C227 -101.5(7) ?
O21 Sn2 N21 C207 -25.3(4) ?
O22 Sn2 N21 C207 32.5(9) ?
O23 Sn2 N21 C207 63.9(5) ?
N24 Sn2 N21 C207 143.9(4) ?
N23 Sn2 N21 C207 -102.3(5) ?
O21 Sn2 N21 C208 161.7(4) ?
O22 Sn2 N21 C208 -140.4(5) ?
O23 Sn2 N21 C208 -109.1(4) ?
N24 Sn2 N21 C208 -29.0(5) ?
N23 Sn2 N21 C208 84.8(4) ?
O21 Sn2 N23 C212 63.2(4) ?
O22 Sn2 N23 C212 -25.6(4) ?
O23 Sn2 N23 C212 27.5(8) ?
N24 Sn2 N23 C212 -103.5(4) ?
N21 Sn2 N23 C212 143.1(4) ?
O21 Sn2 N23 C211 -105.4(4) ?
O22 Sn2 N23 C211 165.9(4) ?
O23 Sn2 N23 C211 -141.1(5) ?
N24 Sn2 N23 C211 88.0(4) ?
N21 Sn2 N23 C211 -25.4(4) ?
O21 Sn2 N24 C221 31.8(9) ?
O22 Sn2 N24 C221 65.2(4) ?
O23 Sn2 N24 C221 -23.0(4) ?
N21 Sn2 N24 C221 -99.8(4) ?
N23 Sn2 N24 C221 145.6(4) ?
O21 Sn2 N24 C220 -139.4(6) ?
O22 Sn2 N24 C220 -106.0(4) ?
O23 Sn2 N24 C220 165.8(4) ?
N21 Sn2 N24 C220 89.0(4) ?
N23 Sn2 N24 C220 -25.6(4) ?
Sn2 O21 C201 C206 -33.5(7) y
Sn2 O21 C201 C202 150.3(4) y
O21 C201 C202 C203 -179.9(5) ?
C206 C201 C202 C203 3.7(7) ?
C201 C202 C203 C204 -1.7(8) ?
C202 C203 C204 C205 -2.3(9) ?
C203 C204 C205 C206 4.2(9) ?
O21 C201 C206 C205 -178.1(5) ?
C202 C201 C206 C205 -1.9(7) ?
O21 C201 C206 C207 1.7(8) ?
C202 C201 C206 C207 177.9(5) ?
C204 C205 C206 C201 -2.1(8) ?
C204 C205 C206 C207 178.1(6) ?
C208 N21 C207 C206 -178.0(6) ?
Sn2 N21 C207 C206 9.1(8) ?
C201 C206 C207 N21 9.9(9) ?
C205 C206 C207 N21 -170.4(6) ?
C207 N21 C208 C209 127.2(6) ?
Sn2 N21 C208 C209 -59.6(6) y
N21 C208 C209 N22 57.9(6) ?
C210 N22 C209 C208 -149.3(5) ?
C219 N22 C209 C208 84.2(6) ?
C209 N22 C210 C211 85.3(5) ?
C219 N22 C210 C211 -147.9(5) ?
C212 N23 C211 C210 129.1(5) ?
Sn2 N23 C211 C210 -62.0(5) y
N22 C210 C211 N23 58.4(6) ?
C211 N23 C212 C213 178.1(5) ?
Sn2 N23 C212 C213 9.7(7) y
N23 C212 C213 C218 9.0(9) ?
N23 C212 C213 C214 -171.0(5) ?
C218 C213 C214 C215 -0.9(8) ?
C212 C213 C214 C215 179.1(5) ?
C213 C214 C215 C216 0.6(8) ?
C214 C215 C216 C217 0.5(8) ?
C215 C216 C217 C218 -1.4(8) ?
Sn2 O22 C218 C213 -34.2(7) y
Sn2 O22 C218 C217 148.3(4) y
C214 C213 C218 O22 -177.5(5) ?
C212 C213 C218 O22 2.5(8) ?
C214 C213 C218 C217 0.1(7) ?
C212 C213 C218 C217 -180.0(5) ?
C216 C217 C218 O22 178.8(5) ?
C216 C217 C218 C213 1.1(8) ?
C210 N22 C219 C220 85.5(6) ?
C209 N22 C219 C220 -147.6(5) ?
C221 N24 C220 C219 126.0(5) ?
Sn2 N24 C220 C219 -62.2(5) ?
N22 C219 C220 N24 58.4(6) ?
C220 N24 C221 C222 -178.4(5) ?
Sn2 N24 C221 C222 10.4(8) y
N24 C221 C222 C223 -173.8(5) ?
N24 C221 C222 C227 7.5(9) ?
C227 C222 C223 C224 -0.9(8) ?
C221 C222 C223 C224 -179.6(5) ?
C222 C223 C224 C225 2.1(8) ?
C223 C224 C225 C226 -0.9(9) ?
C224 C225 C226 C227 -1.5(9) ?
Sn2 O23 C227 C222 -26.3(7) y
Sn2 O23 C227 C226 156.0(4) y
C223 C222 C227 O23 -179.2(5) ?
C221 C222 C227 O23 -0.5(8) ?
C223 C222 C227 C226 -1.5(8) ?
C221 C222 C227 C226 177.2(5) ?
C225 C226 C227 O23 -179.6(5) ?
C225 C226 C227 C222 2.6(8) ?
