# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 903752'
_audit_update_record             
;
2012-09-29 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;
#TrackingRef '14331_web_deposit_cif_file_0_KhampheePhomphrai_1348947442.Complex 2a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H50 N2 O4 Sn2, C7, C7 H8'
_chemical_formula_sum            'C48 H58 N2 O4 Sn2'
_chemical_formula_weight         964.34

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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'

_cell_length_a                   16.3700(4)
_cell_length_b                   20.6235(5)
_cell_length_c                   14.2795(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.4660(12)
_cell_angle_gamma                90.00
_cell_volume                     4646.29(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_cell_measurement_reflns_used    24376
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      28.700

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298
_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  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29782
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_full        28.72
_reflns_number_total             11953
_reflns_number_gt                9274
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        ?
_computing_structure_solution    
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0515P)²+1.7379P] where P=(Fo²+2Fc²)/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       0.0047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_diff_density_max         1.107
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.094
_refine_ls_number_reflns         11953
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0977
_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 0.394179(11) 0.259443(8) 0.226123(12) 0.02357(7) Uani 1 1 d . . .
Sn2 Sn 0.620420(11) 0.257359(8) 0.263167(13) 0.02498(7) Uani 1 1 d . . .
O2 O 0.48038(11) 0.23720(8) 0.14591(13) 0.0260(4) Uani 1 1 d . . .
O1 O 0.29958(11) 0.20577(8) 0.12172(12) 0.0263(4) Uani 1 1 d . . .
C34 C 0.77467(19) 0.21952(15) 0.5898(2) 0.0379(6) Uani 1 1 d . . .
H34A H 0.7452 0.1900 0.6212 0.046 Uiso 1 1 d R . .
H34B H 0.7351 0.2394 0.5354 0.046 Uiso 1 1 d R . .
H34C H 0.8018 0.2525 0.6350 0.046 Uiso 1 1 d R . .
C32 C 0.88942(18) 0.22898(14) 0.5020(2) 0.0362(6) Uani 1 1 d . . .
H32A H 0.9311 0.2049 0.4802 0.043 Uiso 1 1 d R . .
H32B H 0.9170 0.2619 0.5469 0.043 Uiso 1 1 d R . .
H32C H 0.8504 0.2489 0.4473 0.043 Uiso 1 1 d R . .
N2 N 0.61990(12) 0.16095(10) 0.18989(14) 0.0231(4) Uani 1 1 d . . .
C14 C 0.25638(19) 0.20443(15) -0.0952(2) 0.0403(7) Uani 1 1 d . . .
H14A H 0.2345 0.2344 -0.1473 0.048 Uiso 1 1 d R . .
H14B H 0.2888 0.1715 -0.1165 0.048 Uiso 1 1 d R . .
H14C H 0.2920 0.2271 -0.0408 0.048 Uiso 1 1 d R . .
O3 O 0.71443(11) 0.20658(8) 0.37181(12) 0.0270(4) Uani 1 1 d . . .
C25 C 0.79786(14) 0.12885(12) 0.48057(16) 0.0216(5) Uani 1 1 d . . .
O4 O 0.53389(11) 0.24107(8) 0.34492(13) 0.0263(4) Uani 1 1 d . . .
C30 C 0.7743(2) -0.07498(15) 0.5510(2) 0.0402(7) Uani 1 1 d . . .
H30A H 0.7887 -0.1190 0.5702 0.048 Uiso 1 1 d R . .
H30B H 0.7137 -0.0701 0.5328 0.048 Uiso 1 1 d R . .
H30C H 0.7987 -0.0465 0.6043 0.048 Uiso 1 1 d R . .
C6 C 0.21686(15) 0.12452(12) 0.01978(16) 0.0216(5) Uani 1 1 d . . .
C13 C 0.13103(18) 0.22661(14) -0.02952(19) 0.0323(6) Uani 1 1 d . . .
H13A H 0.0848 0.2069 -0.0106 0.039 Uiso 1 1 d R . .
H13B H 0.1092 0.2563 -0.0820 0.039 Uiso 1 1 d R . .
H13C H 0.1664 0.2496 0.0247 0.039 Uiso 1 1 d R . .
C4 C 0.22048(16) 0.01249(12) 0.08318(18) 0.0232(5) Uani 1 1 d . . .
C41 C 0.0994(2) 0.17815(16) 0.2091(2) 0.0474(8) Uani 1 1 d . . .
H41A H 0.1434 0.1569 0.1877 0.057 Uiso 1 1 d R . .
H41B H 0.1242 0.2024 0.2672 0.057 Uiso 1 1 d R . .
H41C H 0.0689 0.2071 0.1593 0.057 Uiso 1 1 d R . .
N1 N 0.39224(12) 0.16712(10) 0.30925(13) 0.0231(4) Uani 1 1 d . . .
C26 C 0.65307(14) 0.10717(12) 0.22658(17) 0.0225(5) Uani 1 1 d . . .
H26 H 0.6440 0.0684 0.1879 0.027 Uiso 1 1 d R . .
C23 C 0.78364(16) 0.01289(12) 0.43394(17) 0.0228(5) Uani 1 1 d . . .
C2 C 0.30146(14) 0.09823(11) 0.18397(16) 0.0207(5) Uani 1 1 d . . .
C21 C 0.70638(14) 0.09564(11) 0.32307(16) 0.0211(5) Uani 1 1 d . . .
C12 C 0.18290(16) 0.17316(12) -0.06322(17) 0.0251(5) Uani 1 1 d . . .
C22 C 0.73015(15) 0.03040(12) 0.34584(17) 0.0231(5) Uani 1 1 d . . .
H22 H 0.7082 -0.0023 0.2979 0.028 Uiso 1 1 d R . .
C7 C 0.35573(15) 0.11309(12) 0.27831(16) 0.0227(5) Uani 1 1 d . . .
H7 H 0.3622 0.0764 0.3211 0.027 Uiso 1 1 d R . .
C24 C 0.81733(15) 0.06399(12) 0.49822(17) 0.0243(5) Uani 1 1 d . . .
H24 H 0.8564 0.0511 0.5582 0.029 Uiso 1 1 d R . .
C1 C 0.27462(14) 0.14505(11) 0.10928(16) 0.0201(5) Uani 1 1 d . . .
C20 C 0.73738(14) 0.14617(12) 0.39100(17) 0.0222(5) Uani 1 1 d . . .
C40 C -0.03027(19) 0.14647(18) 0.2617(2) 0.0424(7) Uani 1 1 d . . .
H40 H -0.0397 0.1917 0.2707 0.051 Uiso 1 1 d R . .
C17 C 0.53633(16) 0.18506(12) 0.40431(17) 0.0263(5) Uani 1 1 d . . .
H17A H 0.5585 0.1492 0.3759 0.032 Uiso 1 1 d R . .
H17B H 0.5724 0.1934 0.4681 0.032 Uiso 1 1 d R . .
C3 C 0.27355(15) 0.03321(12) 0.16937(16) 0.0219(5) Uani 1 1 d . . .
H3 H 0.2920 0.0033 0.2223 0.026 Uiso 1 1 d R . .
C5 C 0.19338(15) 0.05996(12) 0.01021(17) 0.0232(5) Uani 1 1 d . . .
H5 H 0.1556 0.0446 -0.0491 0.028 Uiso 1 1 d R . .
C36 C 0.05343(18) 0.06311(15) 0.21959(19) 0.0363(6) Uani 1 1 d . . .
H36 H 0.1017 0.0492 0.1986 0.044 Uiso 1 1 d R . .
C16 C 0.44681(15) 0.17041(13) 0.40926(16) 0.0260(5) Uani 1 1 d . . .
H16A H 0.4263 0.2039 0.4438 0.031 Uiso 1 1 d R . .
H16B H 0.4448 0.1295 0.4406 0.031 Uiso 1 1 d R . .
C38 C -0.0706(2) 0.0359(2) 0.2687(2) 0.0539(10) Uani 1 1 d . . .
H38 H -0.1089 0.0038 0.2812 0.065 Uiso 1 1 d R . .
C35 C 0.03986(17) 0.12840(14) 0.23037(17) 0.0300(6) Uani 1 1 d . . .
C18 C 0.56646(15) 0.16141(13) 0.08939(16) 0.0263(5) Uani 1 1 d . . .
H18A H 0.5878 0.1931 0.0526 0.032 Uiso 1 1 d R . .
H18B H 0.5678 0.1193 0.0612 0.032 Uiso 1 1 d R . .
C39 C -0.0849(2) 0.1004(2) 0.2800(2) 0.0548(10) Uani 1 1 d . . .
H39 H -0.1332 0.1129 0.3019 0.066 Uiso 1 1 d R . .
C19 C 0.47661(15) 0.17898(12) 0.09193(18) 0.0268(5) Uani 1 1 d . . .
H19A H 0.4534 0.1451 0.1232 0.032 Uiso 1 1 d R . .
H19B H 0.4410 0.1855 0.0273 0.032 Uiso 1 1 d R . .
C15 C 0.1239(2) 0.14101(15) -0.15219(18) 0.0417(7) Uani 1 1 d . . .
H15A H 0.0775 0.1211 -0.1338 0.050 Uiso 1 1 d R . .
H15B H 0.1548 0.1085 -0.1768 0.050 Uiso 1 1 d R . .
H15C H 0.1025 0.1729 -0.2017 0.050 Uiso 1 1 d R . .
C31 C 0.84121(16) 0.18202(12) 0.55222(18) 0.0275(5) Uani 1 1 d . . .
C29 C 0.90405(18) -0.06639(14) 0.4910(2) 0.0366(6) Uani 1 1 d . . .
H29A H 0.9246 -0.0555 0.4360 0.044 Uiso 1 1 d R . .
H29B H 0.9177 -0.1108 0.5089 0.044 Uiso 1 1 d R . .
H29C H 0.9302 -0.0386 0.5446 0.044 Uiso 1 1 d R . .
C8 C 0.19165(17) -0.05828(12) 0.06366(18) 0.0291(5) Uani 1 1 d . . .
C33 C 0.90647(19) 0.15408(15) 0.64111(19) 0.0393(7) Uani 1 1 d . . .
H33A H 0.9488 0.1308 0.6194 0.047 Uiso 1 1 d R . .
H33B H 0.8790 0.1252 0.6758 0.047 Uiso 1 1 d R . .
H33C H 0.9329 0.1888 0.6833 0.047 Uiso 1 1 d R . .
C27 C 0.80744(16) -0.05768(12) 0.46319(18) 0.0278(5) Uani 1 1 d . . .
C11 C 0.09518(18) -0.06229(14) 0.0276(2) 0.0401(7) Uani 1 1 d . . .
H11A H 0.0786 -0.1069 0.0166 0.048 Uiso 1 1 d R . .
H11B H 0.0753 -0.0384 -0.0318 0.048 Uiso 1 1 d R . .
H11C H 0.0709 -0.0444 0.0762 0.048 Uiso 1 1 d R . .
C37 C -0.0011(2) 0.01680(18) 0.23907(19) 0.0455(8) Uani 1 1 d . . .
H37 H 0.0096 -0.0283 0.2308 0.055 Uiso 1 1 d R . .
C28 C 0.7678(2) -0.10452(14) 0.3810(2) 0.0477(8) Uani 1 1 d . . .
H28A H 0.7879 -0.0953 0.3251 0.057 Uiso 1 1 d R . .
H28B H 0.7073 -0.0995 0.3644 0.057 Uiso 1 1 d R . .
H28C H 0.7824 -0.1482 0.4021 0.057 Uiso 1 1 d R . .
C10 C 0.2198(2) -0.09903(16) 0.1549(3) 0.0649(12) Uani 1 1 d . . .
H10A H 0.2010 -0.1430 0.1415 0.078 Uiso 1 1 d R . .
H10B H 0.1956 -0.0812 0.2035 0.078 Uiso 1 1 d R . .
H10C H 0.2805 -0.0982 0.1781 0.078 Uiso 1 1 d R . .
C9 C 0.2294(2) -0.08612(17) -0.0150(3) 0.0627(11) Uani 1 1 d . . .
H9A H 0.2116 -0.1304 -0.0271 0.075 Uiso 1 1 d R . .
H9B H 0.2901 -0.0843 0.0072 0.075 Uiso 1 1 d R . .
H9C H 0.2103 -0.0615 -0.0739 0.075 Uiso 1 1 d R . .
C47 C 0.5622(3) 0.5117(2) 0.4725(3) 0.0546(10) Uani 1 1 d . . .
C42 C 0.4432(3) -0.0090(2) 0.5323(4) 0.0623(12) Uani 1 1 d . . .
C43 C 0.4740(5) 0.0275(4) 0.6084(5) 0.0525(19) Uani 0.50 1 d P . .
C45 C 0.4501(4) 0.4411(3) 0.3747(4) 0.0942(17) Uani 1 1 d . . .
C44 C 0.5564(5) 0.0640(3) 0.6184(4) 0.112(2) Uani 1 1 d . . .
C48 C 0.5306(5) 0.4778(3) 0.3957(5) 0.0479(16) Uani 0.50 1 d P . .
C51 C 0.4781(5) 0.4760(3) 0.4522(5) 0.0495(17) Uani 0.50 1 d P . .
C49 C 0.4801(6) -0.0235(4) 0.4595(5) 0.058(2) Uani 0.50 1 d P . .
C50 C 0.4050(4) -0.0452(4) 0.4628(9) 0.076(3) Uani 0.50 1 d P . .
C46 C 0.4083(5) 0.4573(4) 0.4533(8) 0.069(3) Uani 0.50 1 d P . .


_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 O2 2.0917(18) . ?
Sn1 O1 2.1482(16) . ?
Sn1 N1 2.248(2) . ?
Sn1 O4 2.4865(18) . ?
Sn2 O4 2.0891(19) . ?
Sn2 O3 2.1444(16) . ?
Sn2 N2 2.246(2) . ?
Sn2 O2 2.4869(18) . ?
O2 C19 1.419(3) . ?
O1 C1 1.315(3) . ?
C34 C31 1.544(4) . ?
C34 H34A 0.9599 . ?
C34 H34B 0.9603 . ?
C34 H34C 0.9602 . ?
C32 C31 1.542(4) . ?
C32 H32A 0.9602 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N2 C26 1.284(3) . ?
N2 C18 1.468(3) . ?
C14 C12 1.538(4) . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9596 . ?
C14 H14C 0.9599 . ?
O3 C20 1.309(3) . ?
C25 C24 1.383(3) . ?
C25 C20 1.438(3) . ?
C25 C31 1.538(3) . ?
O4 C17 1.427(3) . ?
C30 C27 1.535(4) . ?
C30 H30A 0.9594 . ?
C30 H30B 0.9599 . ?
C30 H30C 0.9601 . ?
C6 C5 1.382(3) . ?
C6 C1 1.436(3) . ?
C6 C12 1.539(3) . ?
C13 C12 1.545(4) . ?
C13 H13A 0.9599 . ?
C13 H13B 0.9598 . ?
C13 H13C 0.9597 . ?
C4 C3 1.372(3) . ?
C4 C5 1.412(3) . ?
C4 C8 1.536(3) . ?
C41 C35 1.501(4) . ?
C41 H41A 0.9599 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9602 . ?
N1 C7 1.286(3) . ?
N1 C16 1.470(3) . ?
C26 C21 1.441(3) . ?
C26 H26 0.9601 . ?
C23 C22 1.376(3) . ?
C23 C24 1.410(3) . ?
C23 C27 1.535(3) . ?
C2 C3 1.414(3) . ?
C2 C1 1.419(3) . ?
C2 C7 1.435(3) . ?
C21 C22 1.414(3) . ?
C21 C20 1.422(3) . ?
C12 C15 1.527(4) . ?
C22 H22 0.9599 . ?
C7 H7 0.9599 . ?
C24 H24 0.9601 . ?
C40 C39 1.377(5) . ?
C40 C35 1.390(4) . ?
C40 H40 0.9600 . ?
C17 C16 1.516(3) . ?
C17 H17A 0.9604 . ?
C17 H17B 0.9597 . ?
C3 H3 0.9599 . ?
C5 H5 0.9601 . ?
C36 C35 1.380(4) . ?
C36 C37 1.386(4) . ?
C36 H36 0.9603 . ?
C16 H16A 0.9599 . ?
C16 H16B 0.9601 . ?
C38 C39 1.367(5) . ?
C38 C37 1.373(5) . ?
C38 H38 0.9604 . ?
C18 C19 1.525(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9601 . ?
C39 H39 0.9599 . ?
C19 H19A 0.9601 . ?
C19 H19B 0.9602 . ?
C15 H15A 0.9599 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9603 . ?
C31 C33 1.537(4) . ?
C29 C27 1.535(4) . ?
C29 H29A 0.9595 . ?
C29 H29B 0.9602 . ?
C29 H29C 0.9598 . ?
C8 C10 1.515(4) . ?
C8 C9 1.531(4) . ?
C8 C11 1.527(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9596 . ?
C33 H33C 0.9600 . ?
C27 C28 1.525(4) . ?
C11 H11A 0.9601 . ?
C11 H11B 0.9598 . ?
C11 H11C 0.9597 . ?
C37 H37 0.9598 . ?
C28 H28A 0.9599 . ?
C28 H28B 0.9601 . ?
C28 H28C 0.9604 . ?
C10 H10A 0.9602 . ?
C10 H10B 0.9598 . ?
C10 H10C 0.9597 . ?
C9 H9A 0.9603 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9602 . ?
C47 C46 1.221(11) 3_666 ?
C47 C48 1.286(9) . ?
C47 C51 1.426(8) 3_666 ?
C47 C51 1.520(9) . ?
C42 C50 1.266(11) . ?
C42 C43 1.307(9) . ?
C42 C49 1.368(9) . ?
C42 C49 1.400(10) 3_656 ?
C43 C49 1.379(11) 3_656 ?
C43 C44 1.517(10) . ?
C45 C51 1.296(8) . ?
C45 C48 1.480(9) . ?
C45 C46 1.499(12) . ?
C44 C49 1.392(9) 3_656 ?
C44 C50 1.512(12) 3_656 ?
C48 C51 1.327(10) . ?
C51 C46 1.210(11) . ?
C51 C47 1.426(8) 3_666 ?
C51 C51 1.684(15) 3_666 ?
C49 C50 1.321(12) . ?
C49 C43 1.379(11) 3_656 ?
C49 C44 1.392(9) 3_656 ?
C49 C42 1.400(10) 3_656 ?
C49 C49 1.516(16) 3_656 ?
C50 C44 1.512(12) 3_656 ?
C46 C47 1.221(11) 3_666 ?

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
O2 Sn1 O1 88.49(7) . . ?
O2 Sn1 N1 102.12(7) . . ?
O1 Sn1 N1 79.69(7) . . ?
O2 Sn1 O4 73.03(7) . . ?
O1 Sn1 O4 139.17(6) . . ?
N1 Sn1 O4 69.56(6) . . ?
O4 Sn2 O3 88.85(7) . . ?
O4 Sn2 N2 101.49(7) . . ?
O3 Sn2 N2 79.49(7) . . ?
O4 Sn2 O2 73.06(7) . . ?
O3 Sn2 O2 139.49(6) . . ?
N2 Sn2 O2 69.51(6) . . ?
C19 O2 Sn1 123.02(15) . . ?
C19 O2 Sn2 113.94(14) . . ?
Sn1 O2 Sn2 103.30(7) . . ?
C1 O1 Sn1 136.49(14) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 108.6 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 110.2 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 110.1 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 N2 C18 118.8(2) . . ?
C26 N2 Sn2 128.77(16) . . ?
C18 N2 Sn2 112.15(15) . . ?
C12 C14 H14A 109.9 . . ?
C12 C14 H14B 109.9 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 108.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 O3 Sn2 136.62(15) . . ?
C24 C25 C20 118.2(2) . . ?
C24 C25 C31 121.7(2) . . ?
C20 C25 C31 120.0(2) . . ?
C17 O4 Sn2 123.12(15) . . ?
C17 O4 Sn1 113.80(14) . . ?
Sn2 O4 Sn1 103.39(7) . . ?
C27 C30 H30A 109.9 . . ?
C27 C30 H30B 108.6 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.9 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 C6 C1 118.1(2) . . ?
C5 C6 C12 121.2(2) . . ?
C1 C6 C12 120.7(2) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.9 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C4 C5 116.4(2) . . ?
C3 C4 C8 123.3(2) . . ?
C5 C4 C8 120.3(2) . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.2 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.7 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C7 N1 C16 118.7(2) . . ?
C7 N1 Sn1 128.54(16) . . ?
C16 N1 Sn1 112.53(15) . . ?
N2 C26 C21 128.0(2) . . ?
N2 C26 H26 120.0 . . ?
C21 C26 H26 112.0 . . ?
C22 C23 C24 116.3(2) . . ?
C22 C23 C27 123.4(2) . . ?
C24 C23 C27 120.3(2) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 C7 115.8(2) . . ?
C1 C2 C7 123.4(2) . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 C26 115.9(2) . . ?
C20 C21 C26 123.1(2) . . ?
C15 C12 C6 112.1(2) . . ?
C15 C12 C14 107.8(2) . . ?
C6 C12 C14 110.6(2) . . ?
C15 C12 C13 106.9(2) . . ?
C6 C12 C13 109.94(19) . . ?
C14 C12 C13 109.4(2) . . ?
C23 C22 C21 121.9(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 118.5 . . ?
N1 C7 C2 128.5(2) . . ?
N1 C7 H7 120.1 . . ?
C2 C7 H7 111.4 . . ?
C25 C24 C23 125.0(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 115.2 . . ?
O1 C1 C2 121.6(2) . . ?
O1 C1 C6 120.6(2) . . ?
C2 C1 C6 117.8(2) . . ?
O3 C20 C21 121.6(2) . . ?
O3 C20 C25 120.9(2) . . ?
C21 C20 C25 117.4(2) . . ?
C39 C40 C35 120.7(3) . . ?
C39 C40 H40 120.6 . . ?
C35 C40 H40 118.7 . . ?
O4 C17 C16 108.3(2) . . ?
O4 C17 H17A 109.0 . . ?
C16 C17 H17A 110.2 . . ?
O4 C17 H17B 109.3 . . ?
C16 C17 H17B 110.5 . . ?
H17A C17 H17B 109.5 . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 118.1 . . ?
C6 C5 C4 124.8(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 115.1 . . ?
C35 C36 C37 121.2(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.0 . . ?
N1 C16 C17 107.96(19) . . ?
N1 C16 H16A 109.1 . . ?
C17 C16 H16A 110.8 . . ?
N1 C16 H16B 109.0 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 109.5 . . ?
C39 C38 C37 119.9(3) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 119.6 . . ?
C36 C35 C40 118.0(3) . . ?
C36 C35 C41 120.8(3) . . ?
C40 C35 C41 121.2(3) . . ?
N2 C18 C19 107.78(19) . . ?
N2 C18 H18A 109.3 . . ?
C19 C18 H18A 110.2 . . ?
N2 C18 H18B 109.3 . . ?
C19 C18 H18B 110.8 . . ?
H18A C18 H18B 109.5 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 120.7 . . ?
O2 C19 C18 108.2(2) . . ?
O2 C19 H19A 109.2 . . ?
C18 C19 H19A 110.0 . . ?
O2 C19 H19B 109.3 . . ?
C18 C19 H19B 110.7 . . ?
H19A C19 H19B 109.5 . . ?
C12 C15 H15A 109.2 . . ?
C12 C15 H15B 109.3 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.9 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C31 C33 112.2(2) . . ?
C25 C31 C32 110.0(2) . . ?
C33 C31 C32 106.9(2) . . ?
C25 C31 C34 110.2(2) . . ?
C33 C31 C34 107.5(2) . . ?
C32 C31 C34 110.0(2) . . ?
C27 C29 H29A 108.8 . . ?
C27 C29 H29B 109.3 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 110.2 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C8 C9 109.5(3) . . ?
C10 C8 C11 108.1(3) . . ?
C9 C8 C11 108.4(2) . . ?
C10 C8 C4 111.3(2) . . ?
C9 C8 C4 109.0(2) . . ?
C11 C8 C4 110.6(2) . . ?
C31 C33 H33A 108.9 . . ?
C31 C33 H33B 109.9 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.6 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C27 C29 108.8(2) . . ?
C28 C27 C30 108.1(2) . . ?
C29 C27 C30 109.0(2) . . ?
C28 C27 C23 111.5(2) . . ?
C29 C27 C23 110.5(2) . . ?
C30 C27 C23 108.8(2) . . ?
C8 C11 H11A 109.2 . . ?
C8 C11 H11B 110.2 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.0 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 119.6 . . ?
C27 C28 H28A 110.1 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C10 H10A 110.1 . . ?
C8 C10 H10B 108.6 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.7 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 110.1 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C46 C47 C48 178.4(6) 3_666 . ?
C46 C47 C51 53.7(5) 3_666 3_666 ?
C48 C47 C51 125.3(6) . 3_666 ?
C46 C47 C51 123.2(6) 3_666 . ?
C48 C47 C51 55.7(5) . . ?
C51 C47 C51 69.7(5) 3_666 . ?
C50 C42 C43 172.6(7) . . ?
C50 C42 C49 60.1(6) . . ?
C43 C42 C49 127.4(7) . . ?
C50 C42 C49 126.3(6) . 3_656 ?
C43 C42 C49 61.1(5) . 3_656 ?
C49 C42 C49 66.4(6) . 3_656 ?
C42 C43 C49 62.8(5) . 3_656 ?
C42 C43 C44 120.0(6) . . ?
C49 C43 C44 57.2(5) 3_656 . ?
C51 C45 C48 56.6(5) . . ?
C51 C45 C46 50.7(5) . . ?
C48 C45 C46 107.1(6) . . ?
C49 C44 C50 53.9(5) 3_656 3_656 ?
C49 C44 C43 56.4(5) 3_656 . ?
C50 C44 C43 110.1(5) 3_656 . ?
C47 C48 C51 71.1(5) . . ?
C47 C48 C45 125.8(6) . . ?
C51 C48 C45 54.7(5) . . ?
C46 C51 C45 73.4(8) . . ?
C46 C51 C48 141.7(9) . . ?
C45 C51 C48 68.7(5) . . ?
C46 C51 C47 54.4(6) . 3_666 ?
C45 C51 C47 127.8(8) . 3_666 ?
C48 C51 C47 163.3(8) . 3_666 ?
C46 C51 C47 164.2(8) . . ?
C45 C51 C47 121.9(7) . . ?
C48 C51 C47 53.2(5) . . ?
C47 C51 C47 110.3(5) 3_666 . ?
C46 C51 C51 112.1(9) . 3_666 ?
C45 C51 C51 174.3(10) . 3_666 ?
C48 C51 C51 105.7(9) . 3_666 ?
C47 C51 C51 57.8(4) 3_666 3_666 ?
C47 C51 C51 52.6(5) . 3_666 ?
C50 C49 C43 133.8(9) . 3_656 ?
C50 C49 C42 56.2(7) . . ?
C43 C49 C42 169.1(9) 3_656 . ?
C50 C49 C44 67.7(8) . 3_656 ?
C43 C49 C44 66.4(6) 3_656 3_656 ?
C42 C49 C44 123.9(9) . 3_656 ?
C50 C49 C42 169.0(9) . 3_656 ?
C43 C49 C42 56.1(6) 3_656 3_656 ?
C42 C49 C42 113.6(6) . 3_656 ?
C44 C49 C42 122.5(7) 3_656 3_656 ?
C50 C49 C49 113.8(10) . 3_656 ?
C43 C49 C49 111.8(11) 3_656 3_656 ?
C42 C49 C49 57.8(5) . 3_656 ?
C44 C49 C49 176.9(10) 3_656 3_656 ?
C42 C49 C49 55.8(7) 3_656 3_656 ?
C42 C50 C49 63.8(5) . . ?
C42 C50 C44 122.1(6) . 3_656 ?
C49 C50 C44 58.4(6) . 3_656 ?
C51 C46 C47 71.8(6) . 3_666 ?
C51 C46 C45 55.9(6) . . ?
C47 C46 C45 127.7(7) 3_666 . ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1014866'
_audit_update_record             
;
2014-07-18 deposited with the CCDC.
2015-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H27 N O2 Sn'
_chemical_formula_sum            'C18 H27 N O2 Sn'
_chemical_formula_weight         408.09

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.2379(5)
_cell_length_b                   10.4636(2)
_cell_length_c                   10.0156(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.8814(8)
_cell_angle_gamma                90
_cell_volume                     1802.38(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_measurement_reflns_used    13594
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 14
_diffrn_reflns_number            12183
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         25.135
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.932
_reflns_number_total             3031
_reflns_number_gt                2735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²+4.0672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0120(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3031
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.40637(2) 0.03562(3) 0.06165(4) 0.0223(2) Uani 1 1 d . . . . .
N1 N 0.3867(2) 0.2545(4) 0.0248(5) 0.0238(10) Uani 1 1 d . . . . .
O1 O 0.3427(2) 0.0326(3) -0.1261(4) 0.0219(8) Uani 1 1 d . . . . .
O2 O 0.5227(2) 0.1056(3) 0.0364(4) 0.0290(9) Uani 1 1 d . . . . .
C1 C 0.2851(3) 0.1052(5) -0.1796(5) 0.0197(10) Uani 1 1 d . . . . .
C11 C 0.2229(3) -0.0918(5) -0.3014(5) 0.0227(11) Uani 1 1 d . . . . .
C4 C 0.1625(3) 0.2641(5) -0.2933(5) 0.0234(11) Uani 1 1 d . . . . .
C2 C 0.2255(3) 0.0524(5) -0.2690(6) 0.0194(11) Uani 1 1 d . . . . .
C5 C 0.2210(3) 0.3132(5) -0.2080(6) 0.0259(12) Uani 1 1 d . . . . .
H5 H 0.2221 0.4030 -0.1879 0.031 Uiso 1 1 d R U . . .
C7 C 0.3352(3) 0.3028(5) -0.0583(6) 0.0251(12) Uani 1 1 d . . . . .
H7 H 0.3289 0.3939 -0.0635 0.030 Uiso 1 1 d R U . . .
C9 C 0.5188(3) 0.3359(5) 0.0742(6) 0.0300(12) Uani 1 1 d . . . . .
H9A H 0.5209 0.3456 -0.0208 0.036 Uiso 1 1 d R U . . .
H9B H 0.5482 0.4030 0.1190 0.036 Uiso 1 1 d R U . . .
C15 C 0.0958(3) 0.3473(5) -0.3530(6) 0.0262(12) Uani 1 1 d . . . . .
C6 C 0.2810(3) 0.2367(5) -0.1493(5) 0.0231(11) Uani 1 1 d . . . . .
C3 C 0.1673(3) 0.1332(5) -0.3212(5) 0.0207(11) Uani 1 1 d . . . . .
H3 H 0.1281 0.0935 -0.3799 0.025 Uiso 1 1 d R U . . .
C14 C 0.1528(3) -0.1277(5) -0.3948(6) 0.0295(12) Uani 1 1 d . . . . .
H14A H 0.1536 -0.2178 -0.4126 0.035 Uiso 1 1 d R U . . .
H14B H 0.1542 -0.0815 -0.4774 0.035 Uiso 1 1 d R U . . .
H14C H 0.1061 -0.1064 -0.3527 0.035 Uiso 1 1 d R U . . .
C13 C 0.2958(3) -0.1318(5) -0.3695(6) 0.0245(11) Uani 1 1 d . . . . .
H13A H 0.2933 -0.2216 -0.3891 0.029 Uiso 1 1 d R U . . .
H13B H 0.3407 -0.1146 -0.3103 0.029 Uiso 1 1 d R U . . .
H13C H 0.2994 -0.0847 -0.4511 0.029 Uiso 1 1 d R U . . .
C12 C 0.2158(3) -0.1675(5) -0.1720(5) 0.0260(11) Uani 1 1 d . . . . .
H12A H 0.2144 -0.2573 -0.1918 0.031 Uiso 1 1 d R U . . .
H12B H 0.1688 -0.1433 -0.1323 0.031 Uiso 1 1 d R U . . .
H12C H 0.2597 -0.1494 -0.1107 0.031 Uiso 1 1 d R U . . .
C17 C 0.1210(6) 0.4143(15) -0.4707(12) 0.124(6) Uani 1 1 d . . . . .
H17A H 0.0795 0.4667 -0.5088 0.148 Uiso 1 1 d R U . . .
H17B H 0.1350 0.3521 -0.5353 0.148 Uiso 1 1 d R U . . .
H17C H 0.1652 0.4669 -0.4456 0.148 Uiso 1 1 d R U . . .
C16 C 0.0236(6) 0.2702(9) -0.3929(17) 0.122(6) Uani 1 1 d . . . . .
H16A H -0.0166 0.3301 -0.4296 0.146 Uiso 1 1 d R U . . .
H16B H 0.0065 0.2333 -0.3143 0.146 Uiso 1 1 d R U . . .
H16C H 0.0358 0.2120 -0.4574 0.146 Uiso 1 1 d R U . . .
C8 C 0.4349(3) 0.3412(5) 0.1088(6) 0.0297(12) Uani 1 1 d . . . . .
H8A H 0.4161 0.4270 0.0960 0.036 Uiso 1 1 d R U . . .
H8B H 0.4319 0.3172 0.2008 0.036 Uiso 1 1 d R U . . .
C18 C 0.0719(6) 0.4441(11) -0.2543(10) 0.094(4) Uani 1 1 d . . . . .
H18A H 0.0310 0.5012 -0.2927 0.112 Uiso 1 1 d R U . . .
H18B H 0.1172 0.5030 -0.2317 0.112 Uiso 1 1 d R U . . .
H18C H 0.0566 0.4101 -0.1735 0.112 Uiso 1 1 d R U . . .
C10 C 0.5568(3) 0.2108(5) 0.1105(6) 0.0295(13) Uani 1 1 d . . . . .
H10A H 0.5512 0.1972 0.2041 0.035 Uiso 1 1 d R U . . .
H10B H 0.6110 0.2168 0.0948 0.035 Uiso 1 1 d R U . . .


_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 2.113(4) . ?
Sn1 O2 2.165(4) . ?
Sn1 O2 2.192(4) 3_655 ?
Sn1 N1 2.341(4) . ?
N1 C7 1.279(7) . ?
N1 C8 1.458(7) . ?
O1 C1 1.333(6) . ?
O2 C10 1.432(6) . ?
O2 Sn1 2.192(4) 3_655 ?
C1 C6 1.411(7) . ?
C1 C2 1.428(7) . ?
C11 C14 1.525(7) . ?
C11 C13 1.529(7) . ?
C11 C12 1.530(7) . ?
C11 C2 1.543(7) . ?
C4 C5 1.376(7) . ?
C4 C3 1.401(7) . ?
C4 C15 1.531(7) . ?
C2 C3 1.386(7) . ?
C5 C6 1.405(7) . ?
C5 H5 0.9601 . ?
C7 C6 1.438(7) . ?
C7 H7 0.9599 . ?
C9 C10 1.497(8) . ?
C9 C8 1.512(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C15 C17 1.462(10) . ?
C15 C18 1.493(10) . ?
C15 C16 1.515(10) . ?
C3 H3 0.9601 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9601 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9599 . ?
C13 H13C 0.9600 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9599 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9867 . ?
C16 H16B 0.9421 . ?
C16 H16C 0.9226 . ?
C8 H8A 0.9601 . ?
C8 H8B 0.9599 . ?
C18 H18A 0.9831 . ?
C18 H18B 1.0077 . ?
C18 H18C 0.9387 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9599 . ?

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 O2 109.30(15) . . ?
O1 Sn1 O2 82.15(14) . 3_655 ?
O2 Sn1 O2 68.08(15) . 3_655 ?
O1 Sn1 N1 79.24(14) . . ?
O2 Sn1 N1 77.05(14) . . ?
O2 Sn1 N1 131.92(15) 3_655 . ?
C7 N1 C8 118.2(4) . . ?
C7 N1 Sn1 125.2(4) . . ?
C8 N1 Sn1 116.6(3) . . ?
C1 O1 Sn1 132.6(3) . . ?
C10 O2 Sn1 123.4(3) . . ?
C10 O2 Sn1 121.9(3) . 3_655 ?
Sn1 O2 Sn1 111.92(15) . 3_655 ?
O1 C1 C6 121.1(5) . . ?
O1 C1 C2 121.0(4) . . ?
C6 C1 C2 117.9(4) . . ?
C14 C11 C13 107.5(4) . . ?
C14 C11 C12 106.7(4) . . ?
C13 C11 C12 110.5(4) . . ?
C14 C11 C2 112.3(4) . . ?
C13 C11 C2 110.4(4) . . ?
C12 C11 C2 109.3(4) . . ?
C5 C4 C3 116.0(5) . . ?
C5 C4 C15 121.9(5) . . ?
C3 C4 C15 122.0(5) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C11 120.5(5) . . ?
C1 C2 C11 121.3(4) . . ?
C4 C5 C6 122.3(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 117.8 . . ?
N1 C7 C6 127.9(5) . . ?
N1 C7 H7 120.0 . . ?
C6 C7 H7 112.1 . . ?
C10 C9 C8 112.7(5) . . ?
C10 C9 H9A 106.8 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 109.5 . . ?
C17 C15 C18 108.6(9) . . ?
C17 C15 C16 109.0(9) . . ?
C18 C15 C16 106.1(8) . . ?
C17 C15 C4 109.4(5) . . ?
C18 C15 C4 111.1(5) . . ?
C16 C15 C4 112.5(5) . . ?
C5 C6 C1 120.8(5) . . ?
C5 C6 C7 114.8(5) . . ?
C1 C6 C7 124.4(5) . . ?
C2 C3 C4 124.9(5) . . ?
C2 C3 H3 115.3 . . ?
C4 C3 H3 119.8 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.9 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.0 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13A 109.4 . . ?
C11 C13 H13B 109.0 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 110.0 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C17 H17A 110.0 . . ?
C15 C17 H17B 108.7 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.8 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 107.7 . . ?
C15 C16 H16B 107.2 . . ?
H16A C16 H16B 108.7 . . ?
C15 C16 H16C 108.2 . . ?
H16A C16 H16C 110.3 . . ?
H16B C16 H16C 114.4 . . ?
N1 C8 C9 111.2(5) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 109.5 . . ?
C15 C18 H18A 112.1 . . ?
C15 C18 H18B 108.7 . . ?
H18A C18 H18B 103.9 . . ?
C15 C18 H18C 114.9 . . ?
H18A C18 H18C 109.3 . . ?
H18B C18 H18C 107.3 . . ?
O2 C10 C9 112.9(4) . . ?
O2 C10 H10A 109.1 . . ?
C9 C10 H10A 107.2 . . ?
O2 C10 H10B 109.6 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 109.5 . . ?

_refine_diff_density_max         1.467
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.179

# start Validation Reply Form
_vrf_PLAT213_shelxl              
;
PROBLEM: Atom C17             has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Atom C17 is one of the methyl groups of tert-butyl group with 
rotational disorder, resulting in an unusually large thermal ellipsoid.
;
_vrf_PLAT220_shelxl              
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        6.4 Ratio 
RESPONSE: tert-butyl groups are showing rotational disorder, resulting in 
an unusually large thermal ellipsoid.
;
_vrf_PLAT242_shelxl              
;
PROBLEM: Low       Ueq as Compared to Neighbors for .....        C15 Check 
RESPONSE: C15 is  a tertiary carbon of the tert-butyl group. Due to disorder,
although C15 is well-located and refined, it still exhibits small thermal 
ellipsoid compared to its neighbors.
;
# end Validation Reply Form

_shelxl_version_number           2013-4








_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene layered with hexanes'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
