Electronic Supplementary Material for CrystEngComm
This Journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Hee-Joon Kim'
_publ_contact_author_address     
;
Department of Applied Chemistry
Kumoh National Institute of Technology
Gumi
730-701
SOUTH KOREA
;

_publ_contact_author_email       HJK@KUMOH.AC.KR

_publ_section_title              
;
Supramolecular self-assembly of tin(IV) porphyrin
channels stabilizing single-file chains of water molecules
;
loop_
_publ_author_name
'Hee-Joon Kim.'
'Hwa Jin Jo.'
'Jaheon Kim.'
'Soo-Young Kim.'
'Dongwoo Kim.'
;
Kimoon Kim
;

data_SnPor
_database_code_depnum_ccdc_archive 'CCDC 267632'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H36 N10 O6 Sn'
_chemical_formula_weight         1015.60

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.842(2)
_cell_length_b                   18.1089(17)
_cell_length_c                   10.8129(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.2130(10)
_cell_angle_gamma                90.00
_cell_volume                     4646.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      24.11

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.7491
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'first and last 50 frames'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10221
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         24.11
_reflns_number_total             3656
_reflns_number_gt                3087
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SAMRT
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP & Mercury'
_computing_publication_material  XCIF

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+17.7301P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3656
_refine_ls_number_parameters     322
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.2500 0.2500 1.0000 0.02583(17) Uani 1 2 d S . .
O1 O 0.28398(14) 0.15699(19) 1.1092(3) 0.0450(8) Uani 1 1 d . . .
O2 O 0.21644(19) 0.1208(3) 1.1825(5) 0.0821(14) Uani 1 1 d . . .
N1 N 0.17248(13) 0.20212(19) 0.9037(3) 0.0265(7) Uani 1 1 d . . .
N2 N 0.28432(13) 0.20869(19) 0.8588(3) 0.0270(7) Uani 1 1 d . . .
N3 N 0.12655(17) 0.0445(3) 0.3483(4) 0.0480(11) Uani 1 1 d . . .
N4 N 0.54814(19) 0.2422(3) 0.9080(5) 0.0555(13) Uani 1 1 d . . .
N5 N 0.3855(3) -0.0207(4) 1.4467(6) 0.095(2) Uani 1 1 d . . .
C1 C 0.12364(16) 0.2109(2) 0.9358(4) 0.0276(9) Uani 1 1 d . . .
C2 C 0.07872(17) 0.1803(3) 0.8346(4) 0.0349(10) Uani 1 1 d . . .
H2A H 0.0406 0.1789 0.8324 0.042 Uiso 1 1 calc R . .
C3 C 0.10008(17) 0.1538(3) 0.7425(4) 0.0352(10) Uani 1 1 d . . .
H3A H 0.0797 0.1305 0.6651 0.042 Uiso 1 1 calc R . .
C4 C 0.15969(17) 0.1677(2) 0.7844(4) 0.0288(9) Uani 1 1 d . . .
C5 C 0.19745(17) 0.1524(2) 0.7139(4) 0.0301(9) Uani 1 1 d . . .
C6 C 0.25482(17) 0.1721(2) 0.7490(4) 0.0297(9) Uani 1 1 d . . .
C7 C 0.29336(18) 0.1574(3) 0.6749(4) 0.0356(10) Uani 1 1 d . . .
H7A H 0.2845 0.1329 0.5947 0.043 Uiso 1 1 calc R . .
C8 C 0.34377(18) 0.1844(3) 0.7399(4) 0.0370(10) Uani 1 1 d . . .
H8A H 0.3766 0.1826 0.7137 0.044 Uiso 1 1 calc R . .
C9 C 0.33872(17) 0.2169(2) 0.8577(4) 0.0290(9) Uani 1 1 d . . .
C10 C 0.38197(19) 0.2523(2) 0.9536(4) 0.0320(10) Uani 1 1 d . . .
C11 C 0.17400(16) 0.1142(2) 0.5865(4) 0.0295(9) Uani 1 1 d . . .
C12 C 0.1571(2) 0.0407(3) 0.5801(4) 0.0450(12) Uani 1 1 d . . .
H12A H 0.1613 0.0133 0.6561 0.054 Uiso 1 1 calc R . .
C13 C 0.16687(18) 0.1508(3) 0.4714(4) 0.0366(10) Uani 1 1 d . . .
H13A H 0.1777 0.2005 0.4712 0.044 Uiso 1 1 calc R . .
C14 C 0.1342(2) 0.0090(3) 0.4608(5) 0.0534(14) Uani 1 1 d . . .
H14A H 0.1233 -0.0408 0.4578 0.064 Uiso 1 1 calc R . .
C15 C 0.14377(18) 0.1142(3) 0.3561(4) 0.0424(12) Uani 1 1 d . . .
H15A H 0.1400 0.1400 0.2786 0.051 Uiso 1 1 calc R . .
C16 C 0.44011(19) 0.2488(2) 0.9384(4) 0.0340(10) Uani 1 1 d . . .
C17 C 0.4671(2) 0.1814(3) 0.9389(5) 0.0474(12) Uani 1 1 d . . .
H17A H 0.4497 0.1368 0.9501 0.057 Uiso 1 1 calc R . .
C18 C 0.46899(19) 0.3117(3) 0.9238(4) 0.0378(11) Uani 1 1 d . . .
H18A H 0.4527 0.3585 0.9242 0.045 Uiso 1 1 calc R . .
C19 C 0.5204(2) 0.1819(4) 0.9224(6) 0.0583(15) Uani 1 1 d . . .
H19A H 0.5381 0.1361 0.9212 0.070 Uiso 1 1 calc R . .
C20 C 0.52204(19) 0.3054(3) 0.9086(4) 0.0464(13) Uani 1 1 d . . .
H20A H 0.5407 0.3490 0.8979 0.056 Uiso 1 1 calc R . .
C21 C 0.26470(19) 0.1222(3) 1.1762(6) 0.0472(13) Uani 1 1 d . . .
C22 C 0.3075(2) 0.0709(3) 1.2750(5) 0.0537(14) Uani 1 1 d . . .
C23 C 0.3645(3) 0.0714(4) 1.2797(6) 0.0711(17) Uani 1 1 d . . .
H23A H 0.3778 0.1038 1.2273 0.085 Uiso 1 1 calc R . .
C24 C 0.2908(3) 0.0228(3) 1.3598(6) 0.0729(18) Uani 1 1 d . . .
H24A H 0.2532 0.0214 1.3619 0.088 Uiso 1 1 calc R . .
C25 C 0.4004(4) 0.0236(4) 1.3624(8) 0.096(2) Uani 1 1 d . . .
H25A H 0.4379 0.0215 1.3602 0.115 Uiso 1 1 calc R . .
C26 C 0.3306(4) -0.0210(4) 1.4379(7) 0.091(2) Uani 1 1 d . . .
H26A H 0.3188 -0.0546 1.4906 0.109 Uiso 1 1 calc R . .
O1W O 0.52165(18) 0.5032(3) 0.6404(4) 0.0665(11) Uani 1 1 d D . .
H1W H 0.5557(12) 0.491(4) 0.678(6) 0.080 Uiso 1 1 d D . .
H2W H 0.507(6) 0.505(7) 0.702(9) 0.080 Uiso 0.50 1 d PD . .
H2W' H 0.510(6) 0.500(8) 0.558(2) 0.080 Uiso 0.50 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.0221(2) 0.0328(3) 0.0228(2) -0.00275(16) 0.00687(16) -0.00305(16)
O1 0.048(2) 0.048(2) 0.0366(17) 0.0046(16) 0.0093(15) 0.0135(16)
O2 0.080(3) 0.075(3) 0.107(4) 0.035(3) 0.053(3) 0.012(2)
N1 0.0209(16) 0.035(2) 0.0246(17) -0.0059(15) 0.0076(13) -0.0089(14)
N2 0.0248(17) 0.034(2) 0.0230(17) -0.0031(15) 0.0086(14) -0.0037(15)
N3 0.043(2) 0.070(3) 0.031(2) -0.015(2) 0.0102(17) -0.004(2)
N4 0.033(2) 0.080(4) 0.058(3) -0.010(2) 0.021(2) -0.003(2)
N5 0.119(6) 0.068(4) 0.079(4) 0.018(3) -0.001(4) 0.021(4)
C1 0.022(2) 0.036(2) 0.024(2) 0.0013(18) 0.0049(16) -0.0034(17)
C2 0.023(2) 0.051(3) 0.030(2) -0.004(2) 0.0057(17) -0.0042(19)
C3 0.027(2) 0.046(3) 0.029(2) -0.004(2) 0.0029(18) -0.0084(19)
C4 0.029(2) 0.034(2) 0.022(2) -0.0007(17) 0.0047(17) -0.0034(18)
C5 0.030(2) 0.035(2) 0.024(2) 0.0002(18) 0.0066(17) -0.0046(18)
C6 0.031(2) 0.031(2) 0.029(2) -0.0036(18) 0.0109(17) -0.0027(18)
C7 0.035(2) 0.045(3) 0.028(2) -0.008(2) 0.0109(19) -0.004(2)
C8 0.030(2) 0.047(3) 0.038(2) -0.004(2) 0.0157(19) -0.003(2)
C9 0.027(2) 0.036(2) 0.024(2) -0.0018(19) 0.0080(17) -0.0018(19)
C10 0.028(2) 0.040(3) 0.029(2) 0.0027(19) 0.0095(18) -0.0017(18)
C11 0.021(2) 0.041(3) 0.027(2) -0.0057(19) 0.0084(16) -0.0030(18)
C12 0.056(3) 0.049(3) 0.030(2) -0.007(2) 0.014(2) -0.011(2)
C13 0.032(2) 0.050(3) 0.028(2) 0.000(2) 0.0101(18) 0.000(2)
C14 0.064(3) 0.050(3) 0.048(3) -0.019(3) 0.020(3) -0.018(3)
C15 0.033(2) 0.066(3) 0.026(2) 0.001(2) 0.0059(19) 0.006(2)
C16 0.026(2) 0.050(3) 0.025(2) -0.0066(19) 0.0061(18) -0.003(2)
C17 0.038(3) 0.049(3) 0.059(3) 0.000(2) 0.020(2) -0.002(2)
C18 0.035(2) 0.049(3) 0.029(2) -0.006(2) 0.0087(19) -0.010(2)
C19 0.039(3) 0.068(4) 0.071(4) -0.007(3) 0.022(3) 0.011(3)
C20 0.033(3) 0.071(4) 0.037(3) -0.009(2) 0.014(2) -0.013(3)
C21 0.031(3) 0.039(3) 0.079(4) -0.014(3) 0.028(3) -0.007(2)
C22 0.074(4) 0.047(3) 0.043(3) 0.006(2) 0.021(3) 0.011(3)
C23 0.070(4) 0.068(4) 0.072(4) 0.017(3) 0.016(3) 0.010(3)
C24 0.105(5) 0.052(4) 0.063(4) 0.009(3) 0.028(4) 0.005(4)
C25 0.098(6) 0.081(5) 0.097(6) 0.023(5) 0.009(4) 0.028(4)
C26 0.144(8) 0.063(5) 0.060(4) 0.017(4) 0.020(5) 0.003(5)
O1W 0.050(2) 0.088(3) 0.057(3) 0.003(3) 0.010(2) 0.000(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.087(3) . ?
Sn1 N1 2.087(3) 7_557 ?
Sn1 O1 2.087(3) 7_557 ?
Sn1 O1 2.087(3) . ?
Sn1 N2 2.095(3) 7_557 ?
Sn1 N2 2.095(3) . ?
O1 C21 1.165(6) . ?
O2 C21 1.221(6) . ?
N1 C1 1.366(5) . ?
N1 C4 1.382(5) . ?
N2 C9 1.363(5) . ?
N2 C6 1.368(5) . ?
N3 C15 1.326(7) . ?
N3 C14 1.339(7) . ?
N4 C20 1.316(7) . ?
N4 C19 1.324(7) . ?
N5 C26 1.339(10) . ?
N5 C25 1.344(10) . ?
C1 C10 1.411(6) 7_557 ?
C1 C2 1.424(6) . ?
C2 C3 1.348(6) . ?
C2 H2A 0.9400 . ?
C3 C4 1.437(6) . ?
C3 H3A 0.9400 . ?
C4 C5 1.401(6) . ?
C5 C6 1.408(6) . ?
C5 C11 1.496(6) . ?
C6 C7 1.443(6) . ?
C7 C8 1.335(6) . ?
C7 H7A 0.9400 . ?
C8 C9 1.442(6) . ?
C8 H8A 0.9400 . ?
C9 C10 1.407(6) . ?
C10 C1 1.412(6) 7_557 ?
C10 C16 1.502(6) . ?
C11 C13 1.375(6) . ?
C11 C12 1.390(7) . ?
C12 C14 1.373(7) . ?
C12 H12A 0.9400 . ?
C13 C15 1.378(6) . ?
C13 H13A 0.9400 . ?
C14 H14A 0.9400 . ?
C15 H15A 0.9400 . ?
C16 C18 1.380(6) . ?
C16 C17 1.392(7) . ?
C17 C19 1.388(7) . ?
C17 H17A 0.9400 . ?
C18 C20 1.380(6) . ?
C18 H18A 0.9400 . ?
C19 H19A 0.9400 . ?
C20 H20A 0.9400 . ?
C21 C22 1.569(8) . ?
C22 C23 1.402(8) . ?
C22 C24 1.414(8) . ?
C23 C25 1.369(9) . ?
C23 H23A 0.9400 . ?
C24 C26 1.352(10) . ?
C24 H24A 0.9400 . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
O1W H1W 0.85(2) . ?
O1W H2W 0.85(2) . ?
O1W H2W' 0.85(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N1 180.00(11) . 7_557 ?
N1 Sn1 O1 83.92(13) . 7_557 ?
N1 Sn1 O1 96.08(13) 7_557 7_557 ?
N1 Sn1 O1 96.08(13) . . ?
N1 Sn1 O1 83.92(13) 7_557 . ?
O1 Sn1 O1 180.000(1) 7_557 . ?
N1 Sn1 N2 89.85(12) . 7_557 ?
N1 Sn1 N2 90.15(12) 7_557 7_557 ?
O1 Sn1 N2 86.60(13) 7_557 7_557 ?
O1 Sn1 N2 93.40(13) . 7_557 ?
N1 Sn1 N2 90.15(12) . . ?
N1 Sn1 N2 89.85(12) 7_557 . ?
O1 Sn1 N2 93.40(13) 7_557 . ?
O1 Sn1 N2 86.60(13) . . ?
N2 Sn1 N2 180.000(1) 7_557 . ?
C21 O1 Sn1 128.1(3) . . ?
C1 N1 C4 108.3(3) . . ?
C1 N1 Sn1 125.6(3) . . ?
C4 N1 Sn1 125.2(2) . . ?
C9 N2 C6 108.9(3) . . ?
C9 N2 Sn1 125.8(3) . . ?
C6 N2 Sn1 125.2(3) . . ?
C15 N3 C14 116.3(4) . . ?
C20 N4 C19 116.2(5) . . ?
C26 N5 C25 115.6(6) . . ?
N1 C1 C10 126.0(4) . 7_557 ?
N1 C1 C2 108.2(3) . . ?
C10 C1 C2 125.7(4) 7_557 . ?
C3 C2 C1 108.4(4) . . ?
C3 C2 H2A 125.8 . . ?
C1 C2 H2A 125.8 . . ?
C2 C3 C4 107.4(4) . . ?
C2 C3 H3A 126.3 . . ?
C4 C3 H3A 126.3 . . ?
N1 C4 C5 126.3(4) . . ?
N1 C4 C3 107.7(3) . . ?
C5 C4 C3 126.0(4) . . ?
C4 C5 C6 126.2(4) . . ?
C4 C5 C11 116.9(3) . . ?
C6 C5 C11 116.9(3) . . ?
N2 C6 C5 126.6(4) . . ?
N2 C6 C7 107.4(3) . . ?
C5 C6 C7 126.0(4) . . ?
C8 C7 C6 108.2(4) . . ?
C8 C7 H7A 125.9 . . ?
C6 C7 H7A 125.9 . . ?
C7 C8 C9 107.6(4) . . ?
C7 C8 H8A 126.2 . . ?
C9 C8 H8A 126.2 . . ?
N2 C9 C10 125.9(4) . . ?
N2 C9 C8 108.0(3) . . ?
C10 C9 C8 126.1(4) . . ?
C9 C10 C1 126.4(4) . 7_557 ?
C9 C10 C16 116.7(4) . . ?
C1 C10 C16 116.9(4) 7_557 . ?
C13 C11 C12 117.4(4) . . ?
C13 C11 C5 121.4(4) . . ?
C12 C11 C5 121.2(4) . . ?
C14 C12 C11 118.9(5) . . ?
C14 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C11 C13 C15 119.6(5) . . ?
C11 C13 H13A 120.2 . . ?
C15 C13 H13A 120.2 . . ?
N3 C14 C12 124.1(5) . . ?
N3 C14 H14A 118.0 . . ?
C12 C14 H14A 118.0 . . ?
N3 C15 C13 123.8(4) . . ?
N3 C15 H15A 118.1 . . ?
C13 C15 H15A 118.1 . . ?
C18 C16 C17 117.3(4) . . ?
C18 C16 C10 121.8(4) . . ?
C17 C16 C10 120.9(4) . . ?
C19 C17 C16 118.0(5) . . ?
C19 C17 H17A 121.0 . . ?
C16 C17 H17A 121.0 . . ?
C20 C18 C16 119.5(5) . . ?
C20 C18 H18A 120.3 . . ?
C16 C18 H18A 120.3 . . ?
N4 C19 C17 124.8(5) . . ?
N4 C19 H19A 117.6 . . ?
C17 C19 H19A 117.6 . . ?
N4 C20 C18 124.2(5) . . ?
N4 C20 H20A 117.9 . . ?
C18 C20 H20A 117.9 . . ?
O1 C21 O2 129.6(6) . . ?
O1 C21 C22 115.0(4) . . ?
O2 C21 C22 115.4(5) . . ?
C23 C22 C24 118.0(5) . . ?
C23 C22 C21 119.7(5) . . ?
C24 C22 C21 122.4(5) . . ?
C25 C23 C22 118.4(7) . . ?
C25 C23 H23A 120.8 . . ?
C22 C23 H23A 120.8 . . ?
C26 C24 C22 117.6(7) . . ?
C26 C24 H24A 121.2 . . ?
C22 C24 H24A 121.2 . . ?
N5 C25 C23 124.3(8) . . ?
N5 C25 H25A 117.8 . . ?
C23 C25 H25A 117.8 . . ?
N5 C26 C24 125.8(7) . . ?
N5 C26 H26A 117.1 . . ?
C24 C26 H26A 117.1 . . ?
H1W O1W H2W 104(10) . . ?
H1W O1W H2W' 118(10) . . ?
H2W O1W H2W' 136(10) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Sn1 O1 C21 -53.2(4) . . . . ?
N1 Sn1 O1 C21 126.8(4) 7_557 . . . ?
O1 Sn1 O1 C21 -160(49) 7_557 . . . ?
N2 Sn1 O1 C21 37.0(4) 7_557 . . . ?
N2 Sn1 O1 C21 -143.0(4) . . . . ?
N1 Sn1 N1 C1 165(100) 7_557 . . . ?
O1 Sn1 N1 C1 -80.8(3) 7_557 . . . ?
O1 Sn1 N1 C1 99.2(3) . . . . ?
N2 Sn1 N1 C1 5.8(3) 7_557 . . . ?
N2 Sn1 N1 C1 -174.2(3) . . . . ?
N1 Sn1 N1 C4 -27(100) 7_557 . . . ?
O1 Sn1 N1 C4 86.8(3) 7_557 . . . ?
O1 Sn1 N1 C4 -93.2(3) . . . . ?
N2 Sn1 N1 C4 173.3(3) 7_557 . . . ?
N2 Sn1 N1 C4 -6.7(3) . . . . ?
N1 Sn1 N2 C9 -178.4(3) . . . . ?
N1 Sn1 N2 C9 1.6(3) 7_557 . . . ?
O1 Sn1 N2 C9 97.7(3) 7_557 . . . ?
O1 Sn1 N2 C9 -82.3(3) . . . . ?
N2 Sn1 N2 C9 -137(100) 7_557 . . . ?
N1 Sn1 N2 C6 5.1(3) . . . . ?
N1 Sn1 N2 C6 -174.9(3) 7_557 . . . ?
O1 Sn1 N2 C6 -78.9(3) 7_557 . . . ?
O1 Sn1 N2 C6 101.1(3) . . . . ?
N2 Sn1 N2 C6 46(100) 7_557 . . . ?
C4 N1 C1 C10 -175.9(4) . . . 7_557 ?
Sn1 N1 C1 C10 -6.7(6) . . . 7_557 ?
C4 N1 C1 C2 0.8(5) . . . . ?
Sn1 N1 C1 C2 170.0(3) . . . . ?
N1 C1 C2 C3 -0.3(5) . . . . ?
C10 C1 C2 C3 176.4(4) 7_557 . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C1 N1 C4 C5 176.2(4) . . . . ?
Sn1 N1 C4 C5 6.9(6) . . . . ?
C1 N1 C4 C3 -0.9(5) . . . . ?
Sn1 N1 C4 C3 -170.3(3) . . . . ?
C2 C3 C4 N1 0.7(5) . . . . ?
C2 C3 C4 C5 -176.4(4) . . . . ?
N1 C4 C5 C6 -3.0(7) . . . . ?
C3 C4 C5 C6 173.6(4) . . . . ?
N1 C4 C5 C11 179.8(4) . . . . ?
C3 C4 C5 C11 -3.6(6) . . . . ?
C9 N2 C6 C5 179.6(4) . . . . ?
Sn1 N2 C6 C5 -3.4(6) . . . . ?
C9 N2 C6 C7 -0.5(5) . . . . ?
Sn1 N2 C6 C7 176.5(3) . . . . ?
C4 C5 C6 N2 1.1(7) . . . . ?
C11 C5 C6 N2 178.3(4) . . . . ?
C4 C5 C6 C7 -178.8(4) . . . . ?
C11 C5 C6 C7 -1.6(7) . . . . ?
N2 C6 C7 C8 0.2(5) . . . . ?
C5 C6 C7 C8 -179.9(4) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C6 N2 C9 C10 179.5(4) . . . . ?
Sn1 N2 C9 C10 2.5(6) . . . . ?
C6 N2 C9 C8 0.6(5) . . . . ?
Sn1 N2 C9 C8 -176.4(3) . . . . ?
C7 C8 C9 N2 -0.5(5) . . . . ?
C7 C8 C9 C10 -179.3(4) . . . . ?
N2 C9 C10 C1 -3.7(7) . . . 7_557 ?
C8 C9 C10 C1 174.9(4) . . . 7_557 ?
N2 C9 C10 C16 174.5(4) . . . . ?
C8 C9 C10 C16 -6.9(7) . . . . ?
C4 C5 C11 C13 107.9(5) . . . . ?
C6 C5 C11 C13 -69.6(5) . . . . ?
C4 C5 C11 C12 -70.3(6) . . . . ?
C6 C5 C11 C12 112.2(5) . . . . ?
C13 C11 C12 C14 -0.3(7) . . . . ?
C5 C11 C12 C14 178.0(4) . . . . ?
C12 C11 C13 C15 0.0(6) . . . . ?
C5 C11 C13 C15 -178.3(4) . . . . ?
C15 N3 C14 C12 1.6(8) . . . . ?
C11 C12 C14 N3 -0.5(8) . . . . ?
C14 N3 C15 C13 -2.0(7) . . . . ?
C11 C13 C15 N3 1.3(7) . . . . ?
C9 C10 C16 C18 118.7(5) . . . . ?
C1 C10 C16 C18 -62.9(6) 7_557 . . . ?
C9 C10 C16 C17 -61.5(6) . . . . ?
C1 C10 C16 C17 116.9(5) 7_557 . . . ?
C18 C16 C17 C19 -1.2(7) . . . . ?
C10 C16 C17 C19 179.0(5) . . . . ?
C17 C16 C18 C20 1.0(7) . . . . ?
C10 C16 C18 C20 -179.2(4) . . . . ?
C20 N4 C19 C17 -0.7(9) . . . . ?
C16 C17 C19 N4 1.1(9) . . . . ?
C19 N4 C20 C18 0.5(8) . . . . ?
C16 C18 C20 N4 -0.6(7) . . . . ?
Sn1 O1 C21 O2 15.6(9) . . . . ?
Sn1 O1 C21 C22 -162.8(3) . . . . ?
O1 C21 C22 C23 1.9(8) . . . . ?
O2 C21 C22 C23 -176.8(6) . . . . ?
O1 C21 C22 C24 -177.4(5) . . . . ?
O2 C21 C22 C24 3.9(8) . . . . ?
C24 C22 C23 C25 2.4(9) . . . . ?
C21 C22 C23 C25 -177.0(6) . . . . ?
C23 C22 C24 C26 -1.6(9) . . . . ?
C21 C22 C24 C26 177.7(6) . . . . ?
C26 N5 C25 C23 6.1(12) . . . . ?
C22 C23 C25 N5 -4.8(12) . . . . ?
C25 N5 C26 C24 -5.3(12) . . . . ?
C22 C24 C26 N5 3.3(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        24.11
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.091