# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Ed Marshall'
_publ_contact_author_email       E.MARSHALL@IMPERIAL.AC.UK

_publ_section_title              
;
Bidentate salicylaldiminato tin(II) complexes and
their use as lactide polymerisation initiators
;
loop_
_publ_author_name
'Ed Marshall'
'Mark Elsegood'
'V C Gibson'
'Nonsee Nimitsiriwat'

# Attachment 'B81277D_combined_cif_file.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 696308'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H52 I4 N4 O2 Sn2'
_chemical_formula_sum            'C42 H52 I4 N4 O2 Sn2'
_chemical_formula_weight         1389.86

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6381(5)
_cell_length_b                   10.0747(6)
_cell_length_c                   14.7661(8)
_cell_angle_alpha                71.3596(9)
_cell_angle_beta                 85.7434(10)
_cell_angle_gamma                79.4997(9)
_cell_volume                     1197.07(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6055
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.58

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    3.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_process_details   'SADABS, V.2.10, Sheldrick, G.M., 2003'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10669
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         28.93
_reflns_number_total             5538
_reflns_number_gt                4588
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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^)+(0.0195P)^2^+1.3176P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5538
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_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 0.56143(2) 0.50863(2) 0.384952(14) 0.02281(6) Uani 1 1 d . . .
O1 O 0.5901(2) 0.2857(2) 0.42630(14) 0.0261(4) Uani 1 1 d . . .
C1 C 0.6502(3) 0.2005(3) 0.3767(2) 0.0215(6) Uani 1 1 d . . .
C2 C 0.7380(4) 0.0647(3) 0.4245(2) 0.0252(6) Uani 1 1 d . . .
I1 I 0.74176(3) -0.00460(2) 0.573626(16) 0.04111(7) Uani 1 1 d . . .
C3 C 0.8195(4) -0.0242(3) 0.3757(2) 0.0307(7) Uani 1 1 d . . .
H3 H 0.8811 -0.1121 0.4096 0.037 Uiso 1 1 calc R . .
C4 C 0.8103(4) 0.0160(3) 0.2773(2) 0.0288(7) Uani 1 1 d . . .
I2 I 0.94372(3) -0.11171(2) 0.201155(19) 0.04163(7) Uani 1 1 d . . .
C5 C 0.7137(3) 0.1397(3) 0.2284(2) 0.0262(6) Uani 1 1 d . . .
H5 H 0.7027 0.1630 0.1613 0.031 Uiso 1 1 calc R . .
C6 C 0.6315(3) 0.2314(3) 0.2766(2) 0.0209(6) Uani 1 1 d . . .
C7 C 0.5197(3) 0.3502(3) 0.2182(2) 0.0226(6) Uani 1 1 d . . .
H7 H 0.5108 0.3543 0.1536 0.027 Uiso 1 1 calc R . .
N1 N 0.4329(3) 0.4487(2) 0.24462(17) 0.0205(5) Uani 1 1 d . . .
C8 C 0.3225(3) 0.5449(3) 0.1744(2) 0.0209(6) Uani 1 1 d . . .
C9 C 0.3614(4) 0.6752(3) 0.1160(2) 0.0243(6) Uani 1 1 d . . .
C10 C 0.2522(4) 0.7639(3) 0.0479(2) 0.0279(7) Uani 1 1 d . . .
H10 H 0.2760 0.8526 0.0077 0.033 Uiso 1 1 calc R . .
C11 C 0.1101(4) 0.7253(3) 0.0377(2) 0.0307(7) Uani 1 1 d . . .
H11 H 0.0390 0.7854 -0.0104 0.037 Uiso 1 1 calc R . .
C12 C 0.0725(4) 0.5981(3) 0.0982(2) 0.0299(7) Uani 1 1 d . . .
H12 H -0.0259 0.5727 0.0920 0.036 Uiso 1 1 calc R . .
C13 C 0.1768(3) 0.5066(3) 0.1681(2) 0.0233(6) Uani 1 1 d . . .
C14 C 0.5154(4) 0.7225(3) 0.1240(2) 0.0316(7) Uani 1 1 d . . .
H14 H 0.5752 0.6479 0.1777 0.038 Uiso 1 1 calc R . .
C15 C 0.6160(4) 0.7347(4) 0.0328(3) 0.0469(10) Uani 1 1 d . . .
H15A H 0.6399 0.6419 0.0220 0.070 Uiso 1 1 calc R . .
H15B H 0.7145 0.7657 0.0396 0.070 Uiso 1 1 calc R . .
H15C H 0.5582 0.8042 -0.0217 0.070 Uiso 1 1 calc R . .
C16 C 0.4849(5) 0.8614(4) 0.1489(3) 0.0506(10) Uani 1 1 d . . .
H16A H 0.4255 0.9365 0.0976 0.076 Uiso 1 1 calc R . .
H16B H 0.5856 0.8883 0.1561 0.076 Uiso 1 1 calc R . .
H16C H 0.4241 0.8482 0.2089 0.076 Uiso 1 1 calc R . .
C17 C 0.1282(4) 0.3702(3) 0.2359(2) 0.0269(6) Uani 1 1 d . . .
H17 H 0.2097 0.3275 0.2864 0.032 Uiso 1 1 calc R . .
C18 C 0.1243(5) 0.2620(4) 0.1840(3) 0.0439(9) Uani 1 1 d . . .
H18A H 0.0481 0.3023 0.1323 0.066 Uiso 1 1 calc R . .
H18B H 0.0934 0.1757 0.2292 0.066 Uiso 1 1 calc R . .
H18C H 0.2291 0.2386 0.1572 0.066 Uiso 1 1 calc R . .
C19 C -0.0298(4) 0.4001(4) 0.2858(3) 0.0427(9) Uani 1 1 d . . .
H19A H -0.1139 0.4337 0.2387 0.064 Uiso 1 1 calc R . .
H19B H -0.0263 0.4731 0.3160 0.064 Uiso 1 1 calc R . .
H19C H -0.0506 0.3127 0.3347 0.064 Uiso 1 1 calc R . .
N2 N 0.3413(3) 0.5052(3) 0.46900(18) 0.0251(5) Uani 1 1 d . . .
C20 C 0.2699(4) 0.3751(4) 0.4923(3) 0.0351(8) Uani 1 1 d . . .
H20A H 0.1785 0.3823 0.5350 0.053 Uiso 1 1 calc R . .
H20B H 0.3477 0.2922 0.5240 0.053 Uiso 1 1 calc R . .
H20C H 0.2363 0.3647 0.4333 0.053 Uiso 1 1 calc R . .
C21 C 0.2232(4) 0.6293(4) 0.4228(3) 0.0419(9) Uani 1 1 d . . .
H21A H 0.1806 0.6150 0.3676 0.063 Uiso 1 1 calc R . .
H21B H 0.2727 0.7146 0.4014 0.063 Uiso 1 1 calc R . .
H21C H 0.1378 0.6411 0.4685 0.063 Uiso 1 1 calc R . .

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 0.02690(11) 0.02323(10) 0.02022(10) -0.00865(8) 0.00114(8) -0.00632(8)
O1 0.0314(12) 0.0240(10) 0.0219(11) -0.0078(9) -0.0001(9) -0.0008(9)
C1 0.0187(14) 0.0217(14) 0.0252(15) -0.0079(12) -0.0023(11) -0.0042(11)
C2 0.0277(16) 0.0214(14) 0.0243(15) -0.0032(12) -0.0043(12) -0.0043(12)
I1 0.06063(16) 0.02853(12) 0.02788(12) 0.00099(9) -0.00987(10) -0.00581(10)
C3 0.0291(17) 0.0191(14) 0.043(2) -0.0085(14) -0.0092(14) -0.0004(12)
C4 0.0251(16) 0.0235(15) 0.0405(19) -0.0157(14) -0.0017(14) 0.0000(12)
I2 0.03874(13) 0.03486(12) 0.05283(16) -0.02468(11) -0.00429(11) 0.01137(10)
C5 0.0257(16) 0.0261(15) 0.0300(17) -0.0133(13) -0.0021(13) -0.0032(12)
C6 0.0193(14) 0.0204(14) 0.0238(15) -0.0086(12) -0.0016(11) -0.0018(11)
C7 0.0238(15) 0.0258(14) 0.0196(14) -0.0094(12) -0.0030(11) -0.0025(12)
N1 0.0198(12) 0.0188(11) 0.0222(12) -0.0051(10) -0.0017(10) -0.0032(9)
C8 0.0204(14) 0.0218(14) 0.0197(14) -0.0075(12) -0.0007(11) 0.0005(11)
C9 0.0279(16) 0.0234(14) 0.0221(15) -0.0080(12) -0.0011(12) -0.0034(12)
C10 0.0353(17) 0.0206(14) 0.0238(16) -0.0033(12) -0.0028(13) -0.0005(12)
C11 0.0297(17) 0.0308(17) 0.0283(17) -0.0083(14) -0.0076(13) 0.0048(13)
C12 0.0245(16) 0.0350(17) 0.0312(17) -0.0121(14) -0.0071(13) -0.0018(13)
C13 0.0237(15) 0.0252(15) 0.0219(15) -0.0093(12) -0.0002(12) -0.0026(12)
C14 0.0336(18) 0.0286(16) 0.0288(17) -0.0001(13) -0.0033(14) -0.0105(14)
C15 0.033(2) 0.059(2) 0.040(2) -0.0005(19) 0.0007(16) -0.0136(18)
C16 0.054(2) 0.036(2) 0.067(3) -0.0138(19) -0.014(2) -0.0183(18)
C17 0.0246(15) 0.0311(16) 0.0272(16) -0.0102(13) -0.0010(12) -0.0083(13)
C18 0.066(3) 0.0345(19) 0.036(2) -0.0118(16) -0.0014(18) -0.0199(18)
C19 0.0307(19) 0.051(2) 0.044(2) -0.0094(18) 0.0070(16) -0.0153(16)
N2 0.0224(13) 0.0289(13) 0.0268(14) -0.0135(11) -0.0025(10) -0.0018(10)
C20 0.0330(18) 0.046(2) 0.0380(19) -0.0246(17) 0.0038(15) -0.0167(15)
C21 0.0332(19) 0.050(2) 0.045(2) -0.0244(18) -0.0118(16) 0.0078(16)

_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 O1 2.103(2) . ?
Sn1 N2 2.192(2) . ?
Sn1 N2 2.326(2) 2_666 ?
O1 C1 1.314(3) . ?
C1 C2 1.424(4) . ?
C1 C6 1.425(4) . ?
C2 C3 1.387(4) . ?
C2 I1 2.087(3) . ?
C3 C4 1.382(5) . ?
C4 C5 1.380(4) . ?
C4 I2 2.107(3) . ?
C5 C6 1.404(4) . ?
C6 C7 1.466(4) . ?
C7 N1 1.277(4) . ?
N1 C8 1.447(4) . ?
C8 C13 1.400(4) . ?
C8 C9 1.404(4) . ?
C9 C10 1.400(4) . ?
C9 C14 1.517(4) . ?
C10 C11 1.385(4) . ?
C11 C12 1.386(5) . ?
C12 C13 1.398(4) . ?
C13 C17 1.528(4) . ?
C14 C16 1.530(5) . ?
C14 C15 1.531(5) . ?
C17 C18 1.525(4) . ?
C17 C19 1.529(4) . ?
N2 C21 1.470(4) . ?
N2 C20 1.481(4) . ?

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
O1 Sn1 N2 87.77(9) . . ?
O1 Sn1 N2 90.11(8) . 2_666 ?
N2 Sn1 N2 80.75(9) . 2_666 ?
C1 O1 Sn1 128.68(18) . . ?
O1 C1 C2 119.3(3) . . ?
O1 C1 C6 124.9(3) . . ?
C2 C1 C6 115.8(3) . . ?
C3 C2 C1 122.4(3) . . ?
C3 C2 I1 118.7(2) . . ?
C1 C2 I1 118.9(2) . . ?
C4 C3 C2 119.5(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 I2 119.6(2) . . ?
C3 C4 I2 120.1(2) . . ?
C4 C5 C6 120.8(3) . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C7 115.1(3) . . ?
C1 C6 C7 124.3(2) . . ?
N1 C7 C6 127.2(3) . . ?
C7 N1 C8 115.3(2) . . ?
C13 C8 C9 121.5(3) . . ?
C13 C8 N1 118.6(2) . . ?
C9 C8 N1 119.8(3) . . ?
C10 C9 C8 117.9(3) . . ?
C10 C9 C14 119.3(3) . . ?
C8 C9 C14 122.8(3) . . ?
C11 C10 C9 121.5(3) . . ?
C10 C11 C12 119.5(3) . . ?
C11 C12 C13 121.2(3) . . ?
C12 C13 C8 118.3(3) . . ?
C12 C13 C17 119.5(3) . . ?
C8 C13 C17 122.1(3) . . ?
C9 C14 C16 110.7(3) . . ?
C9 C14 C15 111.1(3) . . ?
C16 C14 C15 111.9(3) . . ?
C18 C17 C13 111.3(3) . . ?
C18 C17 C19 110.9(3) . . ?
C13 C17 C19 111.7(3) . . ?
C21 N2 C20 109.1(3) . . ?
C21 N2 Sn1 110.5(2) . . ?
C20 N2 Sn1 116.99(19) . . ?
C21 N2 Sn1 117.90(19) . 2_666 ?
C20 N2 Sn1 103.00(19) . 2_666 ?
Sn1 N2 Sn1 99.25(9) . 2_666 ?

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
N2 Sn1 O1 C1 144.3(2) . . . . ?
N2 Sn1 O1 C1 -135.0(2) 2_666 . . . ?
Sn1 O1 C1 C2 145.3(2) . . . . ?
Sn1 O1 C1 C6 -36.4(4) . . . . ?
O1 C1 C2 C3 -172.6(3) . . . . ?
C6 C1 C2 C3 8.9(4) . . . . ?
O1 C1 C2 I1 8.3(4) . . . . ?
C6 C1 C2 I1 -170.2(2) . . . . ?
C1 C2 C3 C4 -3.1(5) . . . . ?
I1 C2 C3 C4 176.0(2) . . . . ?
C2 C3 C4 C5 -3.7(5) . . . . ?
C2 C3 C4 I2 176.4(2) . . . . ?
C3 C4 C5 C6 4.3(5) . . . . ?
I2 C4 C5 C6 -175.8(2) . . . . ?
C4 C5 C6 C1 1.9(4) . . . . ?
C4 C5 C6 C7 -173.4(3) . . . . ?
O1 C1 C6 C5 173.4(3) . . . . ?
C2 C1 C6 C5 -8.2(4) . . . . ?
O1 C1 C6 C7 -11.7(5) . . . . ?
C2 C1 C6 C7 166.7(3) . . . . ?
C5 C6 C7 N1 -179.0(3) . . . . ?
C1 C6 C7 N1 6.0(5) . . . . ?
C6 C7 N1 C8 -174.4(3) . . . . ?
C7 N1 C8 C13 84.9(3) . . . . ?
C7 N1 C8 C9 -96.7(3) . . . . ?
C13 C8 C9 C10 -2.8(4) . . . . ?
N1 C8 C9 C10 178.9(3) . . . . ?
C13 C8 C9 C14 177.3(3) . . . . ?
N1 C8 C9 C14 -1.0(4) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C14 C9 C10 C11 179.8(3) . . . . ?
C9 C10 C11 C12 2.1(5) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
C11 C12 C13 C8 -1.4(5) . . . . ?
C11 C12 C13 C17 177.6(3) . . . . ?
C9 C8 C13 C12 3.5(4) . . . . ?
N1 C8 C13 C12 -178.2(3) . . . . ?
C9 C8 C13 C17 -175.5(3) . . . . ?
N1 C8 C13 C17 2.9(4) . . . . ?
C10 C9 C14 C16 60.4(4) . . . . ?
C8 C9 C14 C16 -119.7(3) . . . . ?
C10 C9 C14 C15 -64.6(4) . . . . ?
C8 C9 C14 C15 115.3(3) . . . . ?
C12 C13 C17 C18 71.2(4) . . . . ?
C8 C13 C17 C18 -109.9(3) . . . . ?
C12 C13 C17 C19 -53.4(4) . . . . ?
C8 C13 C17 C19 125.6(3) . . . . ?
O1 Sn1 N2 C21 -145.0(2) . . . . ?
N2 Sn1 N2 C21 124.5(2) 2_666 . . . ?
O1 Sn1 N2 C20 -19.3(2) . . . . ?
N2 Sn1 N2 C20 -109.8(2) 2_666 . . . ?
O1 Sn1 N2 Sn1 90.47(9) . . . 2_666 ?
N2 Sn1 N2 Sn1 0.0 2_666 . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.876
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.099

#===END

data_4
_database_code_depnum_ccdc_archive 'CCDC 696309'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H29 Br3 N2 O Sn'
_chemical_formula_sum            'C23 H29 Br3 N2 O Sn'
_chemical_formula_weight         707.90

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'
Br Br -0.2901 2.4595 '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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0297(2)
_cell_length_b                   10.2931(3)
_cell_length_c                   14.0540(4)
_cell_angle_alpha                78.4205(12)
_cell_angle_beta                 88.3895(17)
_cell_angle_gamma                80.8048(18)
_cell_volume                     1263.19(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    15729
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    5.773
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_process_details   
;
Using multiple and symmetry-related data measurements via the program
SORTAV
See R.H. Blessing, Acta Crystallogr. (1995), A51, 33-38
;
_exptl_special_details           
;
PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
the entire data set is used to refine the cell, which is indexed from all
observed reflections in a 10 degree phi range.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'Phi and Omega scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22501
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5749
_reflns_number_gt                4961
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_reduction        'DENZO and COLLECT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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^)+(0.0383P)^2^+0.6414P] 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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5749
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_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 0.42713(2) 0.73152(2) 0.488147(13) 0.01837(8) Uani 1 1 d . . .
N1 N 0.2697(3) 0.8788(2) 0.39563(17) 0.0176(5) Uani 1 1 d . . .
N2 N 0.2114(3) 0.6659(2) 0.43398(17) 0.0190(5) Uani 1 1 d . . .
O1 O 0.5185(2) 0.6499(2) 0.37211(14) 0.0188(4) Uani 1 1 d . . .
C1 C 0.2675(3) 1.0079(3) 0.34503(19) 0.0162(6) Uani 1 1 d . . .
C2 C 0.3973(3) 1.0703(3) 0.3312(2) 0.0182(6) Uani 1 1 d . . .
C3 C 0.4006(3) 1.2002(3) 0.2809(2) 0.0193(6) Uani 1 1 d . . .
H3 H 0.4909 1.2374 0.2764 0.023 Uiso 1 1 calc R . .
C4 C 0.2706(3) 1.2746(3) 0.2373(2) 0.0205(6) Uani 1 1 d . . .
C5 C 0.1380(3) 1.2222(3) 0.2501(2) 0.0212(6) Uani 1 1 d . . .
H5 H 0.0475 1.2737 0.2218 0.025 Uiso 1 1 calc R . .
C6 C 0.1379(3) 1.0945(3) 0.3043(2) 0.0198(6) Uani 1 1 d . . .
Br1 Br 0.58466(3) 0.97179(3) 0.38148(2) 0.02257(9) Uani 1 1 d . . .
Br2 Br 0.27387(4) 1.44889(3) 0.16290(2) 0.02691(9) Uani 1 1 d . . .
Br3 Br -0.05594(3) 1.04420(3) 0.32874(2) 0.02558(9) Uani 1 1 d . . .
C7 C 0.2108(3) 0.7805(3) 0.3490(2) 0.0170(6) Uani 1 1 d . . .
H7 H 0.1059 0.8161 0.3254 0.020 Uiso 1 1 calc R . .
C8 C 0.3103(3) 0.7501(3) 0.2659(2) 0.0158(6) Uani 1 1 d . . .
C9 C 0.2520(3) 0.7952(3) 0.1723(2) 0.0166(6) Uani 1 1 d . . .
H9 H 0.1493 0.8342 0.1640 0.020 Uiso 1 1 calc R . .
C10 C 0.3407(3) 0.7845(3) 0.0905(2) 0.0171(6) Uani 1 1 d . . .
C11 C 0.4894(3) 0.7262(3) 0.1069(2) 0.0181(6) Uani 1 1 d . . .
H11 H 0.5509 0.7171 0.0519 0.022 Uiso 1 1 calc R . .
C12 C 0.5548(3) 0.6799(3) 0.1989(2) 0.0165(6) Uani 1 1 d . . .
C13 C 0.4633(3) 0.6934(3) 0.2801(2) 0.0161(6) Uani 1 1 d . . .
C14 C 0.2733(3) 0.8394(3) -0.0113(2) 0.0229(6) Uani 1 1 d . . .
C15 C 0.2197(4) 0.9917(4) -0.0220(3) 0.0404(9) Uani 1 1 d . . .
H15A H 0.1734 1.0276 -0.0861 0.061 Uiso 1 1 calc R . .
H15B H 0.3057 1.0365 -0.0154 0.061 Uiso 1 1 calc R . .
H15C H 0.1461 1.0076 0.0286 0.061 Uiso 1 1 calc R . .
C16 C 0.1371(4) 0.7722(4) -0.0235(3) 0.0356(8) Uani 1 1 d . . .
H16A H 0.0893 0.8127 -0.0865 0.053 Uiso 1 1 calc R . .
H16B H 0.0650 0.7850 0.0286 0.053 Uiso 1 1 calc R . .
H16C H 0.1698 0.6759 -0.0203 0.053 Uiso 1 1 calc R . .
C17 C 0.3832(4) 0.8167(5) -0.0910(3) 0.0534(13) Uani 1 1 d . . .
H17A H 0.4185 0.7203 -0.0847 0.080 Uiso 1 1 calc R . .
H17B H 0.4687 0.8629 -0.0861 0.080 Uiso 1 1 calc R . .
H17C H 0.3339 0.8522 -0.1542 0.080 Uiso 1 1 calc R . .
C18 C 0.7196(3) 0.6127(3) 0.2102(2) 0.0207(6) Uani 1 1 d . . .
C19 C 0.7983(3) 0.6100(3) 0.1119(2) 0.0262(7) Uani 1 1 d . . .
H19A H 0.9030 0.5673 0.1230 0.039 Uiso 1 1 calc R . .
H19B H 0.7948 0.7021 0.0753 0.039 Uiso 1 1 calc R . .
H19C H 0.7471 0.5590 0.0750 0.039 Uiso 1 1 calc R . .
C20 C 0.7273(4) 0.4670(3) 0.2643(2) 0.0288(7) Uani 1 1 d . . .
H20A H 0.6815 0.4654 0.3285 0.043 Uiso 1 1 calc R . .
H20B H 0.8324 0.4240 0.2719 0.043 Uiso 1 1 calc R . .
H20C H 0.6730 0.4184 0.2272 0.043 Uiso 1 1 calc R . .
C21 C 0.8092(3) 0.6893(4) 0.2663(2) 0.0302(7) Uani 1 1 d . . .
H21A H 0.7678 0.6867 0.3318 0.045 Uiso 1 1 calc R . .
H21B H 0.8020 0.7829 0.2319 0.045 Uiso 1 1 calc R . .
H21C H 0.9147 0.6470 0.2709 0.045 Uiso 1 1 calc R . .
C22 C 0.2187(4) 0.5334(3) 0.4083(2) 0.0231(6) Uani 1 1 d . . .
H22A H 0.2198 0.4645 0.4677 0.035 Uiso 1 1 calc R . .
H22B H 0.3104 0.5140 0.3712 0.035 Uiso 1 1 calc R . .
H22C H 0.1310 0.5333 0.3688 0.035 Uiso 1 1 calc R . .
C23 C 0.0781(3) 0.6926(3) 0.4946(2) 0.0249(7) Uani 1 1 d . . .
H23A H -0.0124 0.6887 0.4591 0.037 Uiso 1 1 calc R . .
H23B H 0.0723 0.7820 0.5100 0.037 Uiso 1 1 calc R . .
H23C H 0.0860 0.6249 0.5549 0.037 Uiso 1 1 calc R . .

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 0.02004(12) 0.02240(13) 0.01268(11) -0.00166(8) -0.00153(7) -0.00539(8)
N1 0.0178(12) 0.0220(13) 0.0145(12) -0.0054(10) -0.0002(9) -0.0055(9)
N2 0.0195(12) 0.0242(14) 0.0141(12) -0.0011(10) 0.0012(9) -0.0088(10)
O1 0.0185(10) 0.0237(11) 0.0130(10) -0.0012(8) -0.0016(7) -0.0023(8)
C1 0.0180(14) 0.0209(15) 0.0115(13) -0.0060(11) 0.0018(10) -0.0050(11)
C2 0.0166(14) 0.0229(16) 0.0153(14) -0.0043(12) 0.0021(10) -0.0031(11)
C3 0.0224(15) 0.0228(16) 0.0150(14) -0.0061(12) 0.0021(11) -0.0081(11)
C4 0.0271(16) 0.0170(15) 0.0180(15) -0.0049(12) 0.0011(11) -0.0038(12)
C5 0.0209(15) 0.0210(16) 0.0223(16) -0.0097(12) -0.0026(11) 0.0021(11)
C6 0.0145(14) 0.0243(16) 0.0228(15) -0.0085(12) 0.0032(11) -0.0048(11)
Br1 0.01535(15) 0.02431(17) 0.02696(17) -0.00096(12) -0.00060(11) -0.00502(11)
Br2 0.03726(19) 0.01847(17) 0.02415(17) -0.00099(12) -0.00132(13) -0.00572(13)
Br3 0.01475(15) 0.02615(18) 0.03595(19) -0.00682(14) 0.00225(12) -0.00309(11)
C7 0.0173(14) 0.0193(15) 0.0146(14) -0.0029(11) 0.0009(10) -0.0046(11)
C8 0.0188(14) 0.0140(14) 0.0148(14) -0.0023(11) -0.0004(10) -0.0045(10)
C9 0.0157(14) 0.0155(14) 0.0177(14) -0.0012(11) -0.0012(10) -0.0023(10)
C10 0.0209(15) 0.0188(15) 0.0116(13) -0.0031(11) 0.0024(10) -0.0038(11)
C11 0.0200(14) 0.0198(15) 0.0125(13) -0.0004(11) 0.0012(10) -0.0010(11)
C12 0.0151(13) 0.0162(14) 0.0175(14) -0.0007(11) -0.0006(10) -0.0039(10)
C13 0.0183(14) 0.0149(14) 0.0151(14) -0.0025(11) -0.0012(10) -0.0036(10)
C14 0.0202(15) 0.0282(17) 0.0170(15) 0.0002(12) -0.0021(11) 0.0007(12)
C15 0.050(2) 0.037(2) 0.0289(19) 0.0061(16) -0.0088(16) -0.0040(17)
C16 0.042(2) 0.038(2) 0.0263(18) -0.0038(15) -0.0103(15) -0.0045(16)
C17 0.036(2) 0.094(4) 0.0178(18) -0.003(2) -0.0006(15) 0.015(2)
C18 0.0191(15) 0.0251(16) 0.0165(15) -0.0029(12) 0.0001(11) -0.0014(11)
C19 0.0187(15) 0.0343(19) 0.0218(16) -0.0014(14) 0.0044(12) 0.0012(13)
C20 0.0268(17) 0.0256(18) 0.0287(18) 0.0005(14) 0.0018(13) 0.0043(13)
C21 0.0184(16) 0.041(2) 0.0314(18) -0.0077(15) -0.0044(13) -0.0026(13)
C22 0.0276(16) 0.0213(16) 0.0209(16) -0.0011(12) -0.0012(12) -0.0094(12)
C23 0.0224(16) 0.0339(19) 0.0184(15) -0.0015(13) 0.0035(12) -0.0101(13)

_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 O1 2.073(2) . ?
Sn1 N1 2.153(2) . ?
Sn1 N2 2.354(2) . ?
Sn1 Br1 3.1469(6) . ?
N1 C1 1.373(4) . ?
N1 C7 1.481(4) . ?
N2 C22 1.471(4) . ?
N2 C23 1.477(4) . ?
N2 C7 1.500(4) . ?
O1 C13 1.362(3) . ?
C1 C6 1.411(4) . ?
C1 C2 1.414(4) . ?
C2 C3 1.386(4) . ?
C2 Br1 1.903(3) . ?
C3 C4 1.380(4) . ?
C4 C5 1.383(4) . ?
C4 Br2 1.891(3) . ?
C5 C6 1.380(4) . ?
C6 Br3 1.906(3) . ?
C7 C8 1.506(4) . ?
C8 C9 1.392(4) . ?
C8 C13 1.414(4) . ?
C9 C10 1.396(4) . ?
C10 C11 1.385(4) . ?
C10 C14 1.533(4) . ?
C11 C12 1.399(4) . ?
C12 C13 1.406(4) . ?
C12 C18 1.535(4) . ?
C14 C17 1.504(5) . ?
C14 C16 1.534(5) . ?
C14 C15 1.542(5) . ?
C18 C20 1.530(4) . ?
C18 C19 1.538(4) . ?
C18 C21 1.545(4) . ?

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
O1 Sn1 N1 92.28(8) . . ?
O1 Sn1 N2 80.63(8) . . ?
N1 Sn1 N2 60.91(9) . . ?
O1 Sn1 Br1 81.01(6) . . ?
N1 Sn1 Br1 69.56(6) . . ?
N2 Sn1 Br1 125.93(6) . . ?
C1 N1 C7 119.4(2) . . ?
C1 N1 Sn1 136.00(18) . . ?
C7 N1 Sn1 95.13(16) . . ?
C22 N2 C23 109.8(2) . . ?
C22 N2 C7 114.8(2) . . ?
C23 N2 C7 109.5(2) . . ?
C22 N2 Sn1 120.54(18) . . ?
C23 N2 Sn1 113.32(18) . . ?
C7 N2 Sn1 86.81(15) . . ?
C13 O1 Sn1 122.39(17) . . ?
N1 C1 C6 124.8(2) . . ?
N1 C1 C2 122.7(2) . . ?
C6 C1 C2 112.4(3) . . ?
C3 C2 C1 124.8(3) . . ?
C3 C2 Br1 115.8(2) . . ?
C1 C2 Br1 119.4(2) . . ?
C4 C3 C2 118.9(3) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 Br2 119.8(2) . . ?
C5 C4 Br2 120.4(2) . . ?
C6 C5 C4 119.6(3) . . ?
C5 C6 C1 124.3(3) . . ?
C5 C6 Br3 114.8(2) . . ?
C1 C6 Br3 120.8(2) . . ?
C2 Br1 Sn1 91.05(9) . . ?
N1 C7 N2 100.4(2) . . ?
N1 C7 C8 110.1(2) . . ?
N2 C7 C8 115.1(2) . . ?
C9 C8 C13 120.2(3) . . ?
C9 C8 C7 117.5(2) . . ?
C13 C8 C7 121.8(2) . . ?
C8 C9 C10 121.6(3) . . ?
C11 C10 C9 116.8(3) . . ?
C11 C10 C14 123.3(2) . . ?
C9 C10 C14 119.9(3) . . ?
C10 C11 C12 124.3(3) . . ?
C11 C12 C13 117.6(3) . . ?
C11 C12 C18 120.7(2) . . ?
C13 C12 C18 121.6(2) . . ?
O1 C13 C12 121.1(2) . . ?
O1 C13 C8 119.4(2) . . ?
C12 C13 C8 119.4(3) . . ?
C17 C14 C10 112.9(3) . . ?
C17 C14 C16 108.5(3) . . ?
C10 C14 C16 109.6(3) . . ?
C17 C14 C15 108.7(3) . . ?
C10 C14 C15 108.6(3) . . ?
C16 C14 C15 108.3(3) . . ?
C20 C18 C12 109.3(2) . . ?
C20 C18 C19 107.5(3) . . ?
C12 C18 C19 112.6(2) . . ?
C20 C18 C21 110.0(3) . . ?
C12 C18 C21 110.6(2) . . ?
C19 C18 C21 106.8(3) . . ?

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
O1 Sn1 N1 C1 -91.3(3) . . . . ?
N2 Sn1 N1 C1 -169.2(3) . . . . ?
Br1 Sn1 N1 C1 -11.7(2) . . . . ?
O1 Sn1 N1 C7 52.02(16) . . . . ?
N2 Sn1 N1 C7 -25.93(14) . . . . ?
Br1 Sn1 N1 C7 131.56(16) . . . . ?
O1 Sn1 N2 C22 44.6(2) . . . . ?
N1 Sn1 N2 C22 142.6(2) . . . . ?
Br1 Sn1 N2 C22 116.26(19) . . . . ?
O1 Sn1 N2 C23 177.7(2) . . . . ?
N1 Sn1 N2 C23 -84.3(2) . . . . ?
Br1 Sn1 N2 C23 -110.64(18) . . . . ?
O1 Sn1 N2 C7 -72.41(15) . . . . ?
N1 Sn1 N2 C7 25.51(14) . . . . ?
Br1 Sn1 N2 C7 -0.78(17) . . . . ?
N1 Sn1 O1 C13 -3.6(2) . . . . ?
N2 Sn1 O1 C13 56.4(2) . . . . ?
Br1 Sn1 O1 C13 -72.5(2) . . . . ?
C7 N1 C1 C6 56.6(4) . . . . ?
Sn1 N1 C1 C6 -166.5(2) . . . . ?
C7 N1 C1 C2 -125.8(3) . . . . ?
Sn1 N1 C1 C2 11.2(4) . . . . ?
N1 C1 C2 C3 -179.9(3) . . . . ?
C6 C1 C2 C3 -2.0(4) . . . . ?
N1 C1 C2 Br1 1.5(4) . . . . ?
C6 C1 C2 Br1 179.5(2) . . . . ?
C1 C2 C3 C4 -2.5(4) . . . . ?
Br1 C2 C3 C4 176.1(2) . . . . ?
C2 C3 C4 C5 4.4(4) . . . . ?
C2 C3 C4 Br2 -176.9(2) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
Br2 C4 C5 C6 179.7(2) . . . . ?
C4 C5 C6 C1 -3.3(5) . . . . ?
C4 C5 C6 Br3 172.8(2) . . . . ?
N1 C1 C6 C5 -177.2(3) . . . . ?
C2 C1 C6 C5 4.9(4) . . . . ?
N1 C1 C6 Br3 7.0(4) . . . . ?
C2 C1 C6 Br3 -170.9(2) . . . . ?
C3 C2 Br1 Sn1 174.4(2) . . . . ?
C1 C2 Br1 Sn1 -6.9(2) . . . . ?
O1 Sn1 Br1 C2 103.31(10) . . . . ?
N1 Sn1 Br1 C2 7.47(11) . . . . ?
N2 Sn1 Br1 C2 31.87(11) . . . . ?
C1 N1 C7 N2 -170.9(2) . . . . ?
Sn1 N1 C7 N2 37.56(19) . . . . ?
C1 N1 C7 C8 67.3(3) . . . . ?
Sn1 N1 C7 C8 -84.2(2) . . . . ?
C22 N2 C7 N1 -156.1(2) . . . . ?
C23 N2 C7 N1 79.8(2) . . . . ?
Sn1 N2 C7 N1 -33.79(17) . . . . ?
C22 N2 C7 C8 -38.0(3) . . . . ?
C23 N2 C7 C8 -162.0(2) . . . . ?
Sn1 N2 C7 C8 84.4(2) . . . . ?
N1 C7 C8 C9 -111.4(3) . . . . ?
N2 C7 C8 C9 136.0(3) . . . . ?
N1 C7 C8 C13 60.7(3) . . . . ?
N2 C7 C8 C13 -51.9(4) . . . . ?
C13 C8 C9 C10 0.9(4) . . . . ?
C7 C8 C9 C10 173.1(3) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C8 C9 C10 C14 -178.1(3) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C14 C10 C11 C12 177.5(3) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C10 C11 C12 C18 178.1(3) . . . . ?
Sn1 O1 C13 C12 154.1(2) . . . . ?
Sn1 O1 C13 C8 -27.5(3) . . . . ?
C11 C12 C13 O1 179.6(3) . . . . ?
C18 C12 C13 O1 1.5(4) . . . . ?
C11 C12 C13 C8 1.2(4) . . . . ?
C18 C12 C13 C8 -176.9(3) . . . . ?
C9 C8 C13 O1 179.9(3) . . . . ?
C7 C8 C13 O1 8.1(4) . . . . ?
C9 C8 C13 C12 -1.6(4) . . . . ?
C7 C8 C13 C12 -173.5(3) . . . . ?
C11 C10 C14 C17 3.1(5) . . . . ?
C9 C10 C14 C17 -178.7(3) . . . . ?
C11 C10 C14 C16 124.2(3) . . . . ?
C9 C10 C14 C16 -57.5(4) . . . . ?
C11 C10 C14 C15 -117.6(3) . . . . ?
C9 C10 C14 C15 60.6(4) . . . . ?
C11 C12 C18 C20 -116.9(3) . . . . ?
C13 C12 C18 C20 61.1(4) . . . . ?
C11 C12 C18 C19 2.5(4) . . . . ?
C13 C12 C18 C19 -179.5(3) . . . . ?
C11 C12 C18 C21 121.9(3) . . . . ?
C13 C12 C18 C21 -60.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.806
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.122

#===END