# Electronic Supplementary Material (ESI) for RSC Advances.
# 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 948482'
_audit_update_record             
;
2013-07-03 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C52 H36 Cl2 N4 O8 Sn) , 2(C2 H3 N)'
_chemical_formula_sum            'C56 H42 Cl2 N6 O8 Sn'
_chemical_formula_weight         1116.55

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'
Cl Cl 0.1484 0.1585 '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

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

_cell_length_a                   7.8170(3)
_cell_length_b                   10.9187(4)
_cell_length_c                   15.3971(6)
_cell_angle_alpha                93.089(2)
_cell_angle_beta                 99.167(2)
_cell_angle_gamma                102.119(2)
_cell_volume                     1263.26(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5839
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      24.8

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23101
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_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         2.24
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4958
_reflns_number_gt                4690
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0425P)²+0.6736P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4958
_refine_ls_number_parameters     333
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.160
_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
C1 C 1.3501(3) 0.2025(2) 1.04257(16) 0.0357(5) Uani 1 1 d . . .
C2 C 1.3530(3) 0.2035(2) 1.13405(16) 0.0352(5) Uani 1 1 d . . .
C3 C 1.2236(3) 0.1344(2) 1.17668(15) 0.0333(5) Uani 1 1 d . . .
C4 C 1.2255(3) 0.1393(2) 1.26975(15) 0.0369(5) Uani 1 1 d . . .
H4 H 1.3145 0.1870 1.3132 0.044 Uiso 1 1 calc R . .
C5 C 1.0750(3) 0.0621(2) 1.28323(15) 0.0366(5) Uani 1 1 d . . .
H5 H 1.0407 0.0490 1.3377 0.044 Uiso 1 1 calc R . .
C6 C 0.9767(3) 0.0038(2) 1.19931(15) 0.0324(5) Uani 1 1 d . . .
C7 C 0.8153(3) -0.0856(2) 1.18386(15) 0.0333(5) Uani 1 1 d . . .
C8 C 0.7253(3) -0.1477(2) 1.10204(16) 0.0349(5) Uani 1 1 d . . .
C9 C 0.5698(3) -0.2482(3) 1.08757(17) 0.0420(6) Uani 1 1 d . . .
H9 H 0.5104 -0.2840 1.1309 0.050 Uiso 1 1 calc R . .
C10 C 0.5253(3) -0.2812(3) 1.00068(17) 0.0423(6) Uani 1 1 d . . .
H10 H 0.4299 -0.3444 0.9731 0.051 Uiso 1 1 calc R . .
C11 C 1.5160(3) 0.2815(2) 1.19168(15) 0.0345(5) Uani 1 1 d . . .
C12 C 1.5117(3) 0.3870(3) 1.24426(18) 0.0434(6) Uani 1 1 d . . .
H12 H 1.4057 0.4134 1.2429 0.052 Uiso 1 1 calc R . .
C13 C 1.6647(4) 0.4537(3) 1.29890(18) 0.0435(6) Uani 1 1 d . . .
H13 H 1.6613 0.5252 1.3337 0.052 Uiso 1 1 calc R . .
C14 C 1.8230(3) 0.4147(2) 1.30212(16) 0.0362(5) Uani 1 1 d . . .
C15 C 1.8285(3) 0.3109(2) 1.24811(17) 0.0387(6) Uani 1 1 d . . .
H15 H 1.9349 0.2852 1.2491 0.046 Uiso 1 1 calc R . .
C16 C 1.6763(3) 0.2450(2) 1.19264(17) 0.0376(5) Uani 1 1 d . . .
H16 H 1.6812 0.1759 1.1558 0.045 Uiso 1 1 calc R . .
C17 C 1.9836(3) 0.4870(3) 1.36362(18) 0.0428(6) Uani 1 1 d . . .
C18 C 2.2791(4) 0.4897(4) 1.4269(2) 0.0645(9) Uani 1 1 d . . .
H18A H 2.3344 0.5601 1.3987 0.097 Uiso 1 1 calc R . .
H18B H 2.3572 0.4327 1.4363 0.097 Uiso 1 1 calc R . .
H18C H 2.2552 0.5190 1.4827 0.097 Uiso 1 1 calc R . .
C19 C 0.7225(3) -0.1143(2) 1.26090(15) 0.0337(5) Uani 1 1 d . . .
C20 C 0.5595(3) -0.0828(3) 1.26026(17) 0.0404(6) Uani 1 1 d . . .
H20 H 0.5094 -0.0469 1.2119 0.049 Uiso 1 1 calc R . .
C21 C 0.4707(3) -0.1038(3) 1.33039(17) 0.0414(6) Uani 1 1 d . . .
H21 H 0.3619 -0.0817 1.3294 0.050 Uiso 1 1 calc R . .
C22 C 0.5440(3) -0.1581(2) 1.40236(15) 0.0358(5) Uani 1 1 d . . .
C23 C 0.7039(4) -0.1923(3) 1.40254(17) 0.0405(6) Uani 1 1 d . . .
H23 H 0.7520 -0.2304 1.4503 0.049 Uiso 1 1 calc R . .
C24 C 0.7937(3) -0.1706(3) 1.33250(17) 0.0393(6) Uani 1 1 d . . .
H24 H 0.9018 -0.1938 1.3334 0.047 Uiso 1 1 calc R . .
C25 C 0.4525(4) -0.1810(2) 1.47993(16) 0.0415(6) Uani 1 1 d . . .
C26 C 0.2005(5) -0.1621(3) 1.5413(2) 0.0637(9) Uani 1 1 d . . .
H26A H 0.1501 -0.2507 1.5381 0.096 Uiso 1 1 calc R . .
H26B H 0.1069 -0.1170 1.5340 0.096 Uiso 1 1 calc R . .
H26C H 0.2753 -0.1355 1.5978 0.096 Uiso 1 1 calc R . .
C27 C 1.9111(8) 0.5727(7) 1.1093(5) 0.150(3) Uani 1 1 d U . .
C28 C 2.0838(10) 0.5757(8) 1.1510(6) 0.168(3) Uani 1 1 d U . .
N1 N 1.2274(2) 0.1245(2) 0.97855(13) 0.0352(4) Uani 1 1 d . . .
N2 N 1.0716(2) 0.0508(2) 1.13604(12) 0.0338(4) Uani 1 1 d . . .
N3 N 2.2203(11) 0.5774(9) 1.1862(7) 0.230(4) Uani 1 1 d U . .
O1 O 1.9930(3) 0.5867(2) 1.40212(17) 0.0693(7) Uani 1 1 d . . .
O2 O 2.1145(2) 0.42556(19) 1.37137(14) 0.0513(5) Uani 1 1 d . . .
O3 O 0.5046(3) -0.2342(2) 1.54102(13) 0.0606(6) Uani 1 1 d . . .
O4 O 0.3049(3) -0.1368(2) 1.47215(13) 0.0532(5) Uani 1 1 d . . .
Cl1 Cl 1.16338(10) -0.16503(8) 1.01541(5) 0.0573(2) Uani 1 1 d . . .
Sn1 Sn 1.0000 0.0000 1.0000 0.03040(9) Uani 1 2 d S . .


_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
C1 N1 1.372(3) . ?
C1 C2 1.404(3) . ?
C1 C10 1.431(3) 2_757 ?
C2 C3 1.403(3) . ?
C2 C11 1.496(3) . ?
C3 N2 1.372(3) . ?
C3 C4 1.429(3) . ?
C4 C5 1.348(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.433(3) . ?
C5 H5 0.9300 . ?
C6 N2 1.373(3) . ?
C6 C7 1.401(3) . ?
C7 C8 1.403(3) . ?
C7 C19 1.500(3) . ?
C8 N1 1.372(3) 2_757 ?
C8 C9 1.434(3) . ?
C9 C10 1.337(4) . ?
C9 H9 0.9300 . ?
C10 C1 1.431(3) 2_757 ?
C10 H10 0.9300 . ?
C11 C12 1.382(4) . ?
C11 C16 1.390(3) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(4) . ?
C14 C17 1.490(3) . ?
C15 C16 1.383(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O1 1.194(3) . ?
C17 O2 1.330(3) . ?
C18 O2 1.444(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.387(3) . ?
C19 C24 1.388(3) . ?
C20 C21 1.378(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(4) . ?
C22 C25 1.493(3) . ?
C23 C24 1.382(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O3 1.193(3) . ?
C25 O4 1.331(4) . ?
C26 O4 1.446(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.393(9) . ?
C28 N3 1.114(9) . ?
N1 C8 1.372(3) 2_757 ?
N1 Sn1 2.0830(19) . ?
N2 Sn1 2.0928(19) . ?
Cl1 Sn1 2.4187(7) . ?
Sn1 N1 2.0829(19) 2_757 ?
Sn1 N2 2.0927(19) 2_757 ?
Sn1 Cl1 2.4187(7) 2_757 ?

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 C1 C2 125.9(2) . . ?
N1 C1 C10 107.7(2) . 2_757 ?
C2 C1 C10 126.5(2) . 2_757 ?
C3 C2 C1 126.8(2) . . ?
C3 C2 C11 116.9(2) . . ?
C1 C2 C11 116.2(2) . . ?
N2 C3 C2 125.9(2) . . ?
N2 C3 C4 107.9(2) . . ?
C2 C3 C4 126.2(2) . . ?
C5 C4 C3 107.6(2) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
C4 C5 C6 108.4(2) . . ?
C4 C5 H5 125.8 . . ?
C6 C5 H5 125.8 . . ?
N2 C6 C7 125.9(2) . . ?
N2 C6 C5 107.1(2) . . ?
C7 C6 C5 126.9(2) . . ?
C6 C7 C8 126.6(2) . . ?
C6 C7 C19 117.7(2) . . ?
C8 C7 C19 115.7(2) . . ?
N1 C8 C7 125.9(2) 2_757 . ?
N1 C8 C9 107.7(2) 2_757 . ?
C7 C8 C9 126.4(2) . . ?
C10 C9 C8 107.9(2) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
C9 C10 C1 108.2(2) . 2_757 ?
C9 C10 H10 125.9 . . ?
C1 C10 H10 125.9 2_757 . ?
C12 C11 C16 119.3(2) . . ?
C12 C11 C2 122.2(2) . . ?
C16 C11 C2 118.5(2) . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 C17 121.7(2) . . ?
C13 C14 C17 118.8(2) . . ?
C14 C15 C16 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
O1 C17 O2 124.1(2) . . ?
O1 C17 C14 124.4(3) . . ?
O2 C17 C14 111.5(2) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 119.0(2) . . ?
C20 C19 C7 118.5(2) . . ?
C24 C19 C7 122.5(2) . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 C25 119.1(2) . . ?
C21 C22 C25 121.3(2) . . ?
C22 C23 C24 120.7(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
O3 C25 O4 124.2(2) . . ?
O3 C25 C22 123.8(3) . . ?
O4 C25 C22 112.0(2) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C28 C27 178.2(10) . . ?
C8 N1 C1 108.4(2) 2_757 . ?
C8 N1 Sn1 125.96(16) 2_757 . ?
C1 N1 Sn1 125.51(16) . . ?
C3 N2 C6 108.91(19) . . ?
C3 N2 Sn1 125.37(15) . . ?
C6 N2 Sn1 125.69(16) . . ?
C17 O2 C18 116.0(2) . . ?
C25 O4 C26 116.1(2) . . ?
N1 Sn1 N1 180.0 2_757 . ?
N1 Sn1 N2 90.22(8) 2_757 2_757 ?
N1 Sn1 N2 89.78(8) . 2_757 ?
N1 Sn1 N2 89.78(8) 2_757 . ?
N1 Sn1 N2 90.22(8) . . ?
N2 Sn1 N2 180.000(1) 2_757 . ?
N1 Sn1 Cl1 90.01(6) 2_757 . ?
N1 Sn1 Cl1 89.99(6) . . ?
N2 Sn1 Cl1 90.27(6) 2_757 . ?
N2 Sn1 Cl1 89.73(6) . . ?
N1 Sn1 Cl1 89.99(6) 2_757 2_757 ?
N1 Sn1 Cl1 90.01(6) . 2_757 ?
N2 Sn1 Cl1 89.73(6) 2_757 2_757 ?
N2 Sn1 Cl1 90.27(6) . 2_757 ?
Cl1 Sn1 Cl1 180.0 . 2_757 ?

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 C1 C2 C3 -6.5(4) . . . . ?
C10 C1 C2 C3 174.2(3) 2_757 . . . ?
N1 C1 C2 C11 170.1(2) . . . . ?
C10 C1 C2 C11 -9.3(4) 2_757 . . . ?
C1 C2 C3 N2 1.4(4) . . . . ?
C11 C2 C3 N2 -175.1(2) . . . . ?
C1 C2 C3 C4 -177.9(3) . . . . ?
C11 C2 C3 C4 5.6(4) . . . . ?
N2 C3 C4 C5 -1.4(3) . . . . ?
C2 C3 C4 C5 178.0(3) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C4 C5 C6 N2 -1.3(3) . . . . ?
C4 C5 C6 C7 178.0(2) . . . . ?
N2 C6 C7 C8 3.2(4) . . . . ?
C5 C6 C7 C8 -175.9(3) . . . . ?
N2 C6 C7 C19 -173.4(2) . . . . ?
C5 C6 C7 C19 7.5(4) . . . . ?
C6 C7 C8 N1 -5.5(4) . . . 2_757 ?
C19 C7 C8 N1 171.1(2) . . . 2_757 ?
C6 C7 C8 C9 173.3(3) . . . . ?
C19 C7 C8 C9 -10.1(4) . . . . ?
N1 C8 C9 C10 -1.1(3) 2_757 . . . ?
C7 C8 C9 C10 179.9(3) . . . . ?
C8 C9 C10 C1 -0.4(3) . . . 2_757 ?
C3 C2 C11 C12 -68.8(3) . . . . ?
C1 C2 C11 C12 114.3(3) . . . . ?
C3 C2 C11 C16 110.5(3) . . . . ?
C1 C2 C11 C16 -66.4(3) . . . . ?
C16 C11 C12 C13 -1.6(4) . . . . ?
C2 C11 C12 C13 177.7(3) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 2.1(4) . . . . ?
C12 C13 C14 C17 -178.3(3) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C17 C14 C15 C16 179.1(2) . . . . ?
C14 C15 C16 C11 -0.9(4) . . . . ?
C12 C11 C16 C15 2.4(4) . . . . ?
C2 C11 C16 C15 -176.9(2) . . . . ?
C15 C14 C17 O1 168.8(3) . . . . ?
C13 C14 C17 O1 -10.7(4) . . . . ?
C15 C14 C17 O2 -12.1(4) . . . . ?
C13 C14 C17 O2 168.3(2) . . . . ?
C6 C7 C19 C20 114.5(3) . . . . ?
C8 C7 C19 C20 -62.5(3) . . . . ?
C6 C7 C19 C24 -65.3(3) . . . . ?
C8 C7 C19 C24 117.7(3) . . . . ?
C24 C19 C20 C21 1.6(4) . . . . ?
C7 C19 C20 C21 -178.2(3) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C20 C21 C22 C25 179.3(2) . . . . ?
C21 C22 C23 C24 1.4(4) . . . . ?
C25 C22 C23 C24 -179.0(2) . . . . ?
C22 C23 C24 C19 -0.2(4) . . . . ?
C20 C19 C24 C23 -1.2(4) . . . . ?
C7 C19 C24 C23 178.6(2) . . . . ?
C23 C22 C25 O3 -4.4(4) . . . . ?
C21 C22 C25 O3 175.3(3) . . . . ?
C23 C22 C25 O4 176.6(2) . . . . ?
C21 C22 C25 O4 -3.7(3) . . . . ?
C2 C1 N1 C8 -176.9(2) . . . 2_757 ?
C10 C1 N1 C8 2.5(3) 2_757 . . 2_757 ?
C2 C1 N1 Sn1 6.5(4) . . . . ?
C10 C1 N1 Sn1 -174.09(17) 2_757 . . . ?
C2 C3 N2 C6 -178.8(2) . . . . ?
C4 C3 N2 C6 0.6(3) . . . . ?
C2 C3 N2 Sn1 2.7(4) . . . . ?
C4 C3 N2 Sn1 -177.87(16) . . . . ?
C7 C6 N2 C3 -178.9(2) . . . . ?
C5 C6 N2 C3 0.4(3) . . . . ?
C7 C6 N2 Sn1 -0.4(4) . . . . ?
C5 C6 N2 Sn1 178.87(16) . . . . ?
O1 C17 O2 C18 -3.3(5) . . . . ?
C14 C17 O2 C18 177.7(3) . . . . ?
O3 C25 O4 C26 -3.1(4) . . . . ?
C22 C25 O4 C26 176.0(2) . . . . ?
C8 N1 Sn1 N1 -5(7) 2_757 . . 2_757 ?
C1 N1 Sn1 N1 171(7) . . . 2_757 ?
C8 N1 Sn1 N2 1.7(2) 2_757 . . 2_757 ?
C1 N1 Sn1 N2 177.7(2) . . . 2_757 ?
C8 N1 Sn1 N2 -178.3(2) 2_757 . . . ?
C1 N1 Sn1 N2 -2.3(2) . . . . ?
C8 N1 Sn1 Cl1 92.0(2) 2_757 . . . ?
C1 N1 Sn1 Cl1 -92.0(2) . . . . ?
C8 N1 Sn1 Cl1 -88.0(2) 2_757 . . 2_757 ?
C1 N1 Sn1 Cl1 88.0(2) . . . 2_757 ?
C3 N2 Sn1 N1 178.0(2) . . . 2_757 ?
C6 N2 Sn1 N1 -0.2(2) . . . 2_757 ?
C3 N2 Sn1 N1 -2.0(2) . . . . ?
C6 N2 Sn1 N1 179.8(2) . . . . ?
C3 N2 Sn1 N2 138(100) . . . 2_757 ?
C6 N2 Sn1 N2 -40(100) . . . 2_757 ?
C3 N2 Sn1 Cl1 88.0(2) . . . . ?
C6 N2 Sn1 Cl1 -90.3(2) . . . . ?
C3 N2 Sn1 Cl1 -92.0(2) . . . 2_757 ?
C6 N2 Sn1 Cl1 89.7(2) . . . 2_757 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O3 0.93 2.42 3.288(3) 155.1 2_758
C18 H18B O3 0.96 2.63 3.571(5) 165.5 2_858
C26 H26A O1 0.96 2.63 3.337(4) 131.0 1_345

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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 974215'
_audit_update_record             
;
2013-11-28 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H44 N6 O14 Sn'
_chemical_formula_weight         1239.74

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           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.6568(5)
_cell_length_b                   12.5048(5)
_cell_length_c                   13.3413(5)
_cell_angle_alpha                73.218(3)
_cell_angle_beta                 76.096(4)
_cell_angle_gamma                74.284(4)
_cell_volume                     1612.99(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4325
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      25.3

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27201
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6337
_reflns_number_gt                5859
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0402P)²+0.5254P] where P=(Fo²+2Fc²)/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         6337
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
C1 C 0.4088(2) 0.74197(19) 0.35877(19) 0.0161(5) Uani 1 1 d . . .
C2 C 0.3123(2) 0.8036(2) 0.29212(19) 0.0189(5) Uani 1 1 d . . .
H2 H 0.3007 0.8806 0.2569 0.023 Uiso 1 1 calc R . .
C3 C 0.2410(2) 0.7304(2) 0.2893(2) 0.0194(5) Uani 1 1 d . . .
H3 H 0.1719 0.7480 0.2519 0.023 Uiso 1 1 calc R . .
C4 C 0.2910(2) 0.62053(19) 0.35430(19) 0.0158(5) Uani 1 1 d . . .
C5 C 0.2447(2) 0.51966(19) 0.37154(18) 0.0150(5) Uani 1 1 d . . .
C6 C 0.2916(2) 0.41192(19) 0.43593(18) 0.0148(5) Uani 1 1 d . . .
C7 C 0.2431(2) 0.3097(2) 0.45385(19) 0.0162(5) Uani 1 1 d . . .
H7 H 0.1771 0.3027 0.4230 0.019 Uiso 1 1 calc R . .
C8 C 0.3106(2) 0.2260(2) 0.52337(19) 0.0166(5) Uani 1 1 d . . .
H8 H 0.2989 0.1512 0.5491 0.020 Uiso 1 1 calc R . .
C9 C 0.4038(2) 0.27298(19) 0.55059(18) 0.0154(5) Uani 1 1 d . . .
C10 C 0.4951(2) 0.21390(19) 0.61921(18) 0.0154(5) Uani 1 1 d . . .
C11 C 0.1339(2) 0.53128(19) 0.31540(18) 0.0143(5) Uani 1 1 d . . .
C12 C 0.0081(2) 0.5949(2) 0.34615(19) 0.0184(5) Uani 1 1 d . . .
H12 H -0.0072 0.6287 0.4028 0.022 Uiso 1 1 calc R . .
C13 C -0.0941(2) 0.6083(2) 0.29323(19) 0.0183(5) Uani 1 1 d . . .
H13 H -0.1776 0.6508 0.3147 0.022 Uiso 1 1 calc R . .
C14 C -0.0723(2) 0.5587(2) 0.20833(18) 0.0165(5) Uani 1 1 d . . .
C15 C 0.0537(2) 0.4961(2) 0.17610(19) 0.0190(5) Uani 1 1 d . . .
H15 H 0.0692 0.4640 0.1183 0.023 Uiso 1 1 calc R . .
C16 C 0.1561(2) 0.4815(2) 0.23000(19) 0.0178(5) Uani 1 1 d . . .
H16 H 0.2394 0.4384 0.2090 0.021 Uiso 1 1 calc R . .
C17 C -0.1810(2) 0.5642(2) 0.15331(19) 0.0203(5) Uani 1 1 d . . .
C18 C -0.4048(3) 0.6393(3) 0.1381(2) 0.0396(8) Uani 1 1 d . . .
H18A H -0.3805 0.6351 0.0650 0.059 Uiso 1 1 calc R . .
H18B H -0.4721 0.7070 0.1443 0.059 Uiso 1 1 calc R . .
H18C H -0.4381 0.5731 0.1803 0.059 Uiso 1 1 calc R . .
C19 C 0.4869(2) 0.09372(19) 0.67836(18) 0.0154(5) Uani 1 1 d . . .
C20 C 0.3775(2) 0.0756(2) 0.75794(19) 0.0185(5) Uani 1 1 d . . .
H20 H 0.3093 0.1373 0.7705 0.022 Uiso 1 1 calc R . .
C21 C 0.3698(2) -0.0339(2) 0.81855(19) 0.0180(5) Uani 1 1 d . . .
H21 H 0.2967 -0.0451 0.8717 0.022 Uiso 1 1 calc R . .
C22 C 0.4706(2) -0.12678(19) 0.80025(18) 0.0160(5) Uani 1 1 d . . .
C23 C 0.5796(2) -0.1093(2) 0.72019(19) 0.0200(5) Uani 1 1 d . . .
H23 H 0.6472 -0.1714 0.7074 0.024 Uiso 1 1 calc R . .
C24 C 0.5880(2) -0.0001(2) 0.65958(19) 0.0202(5) Uani 1 1 d . . .
H24 H 0.6609 0.0108 0.6063 0.024 Uiso 1 1 calc R . .
C25 C 0.4656(2) -0.2456(2) 0.86469(19) 0.0182(5) Uani 1 1 d . . .
C26 C 0.3332(3) -0.3624(2) 0.9963(2) 0.0307(6) Uani 1 1 d . . .
H26A H 0.3330 -0.4095 0.9509 0.046 Uiso 1 1 calc R . .
H26B H 0.2503 -0.3544 1.0447 0.046 Uiso 1 1 calc R . .
H26C H 0.4042 -0.3974 1.0359 0.046 Uiso 1 1 calc R . .
C27 C 0.7106(2) 0.3492(2) 0.37488(18) 0.0172(5) Uani 1 1 d . . .
C28 C 0.6658(2) 0.2649(2) 0.35192(19) 0.0198(5) Uani 1 1 d . . .
H28 H 0.5825 0.2822 0.3335 0.024 Uiso 1 1 calc R . .
C29 C 0.7443(2) 0.1562(2) 0.35634(19) 0.0193(5) Uani 1 1 d . . .
H29 H 0.7136 0.0998 0.3427 0.023 Uiso 1 1 calc R . .
C30 C 0.8693(2) 0.1326(2) 0.38134(19) 0.0186(5) Uani 1 1 d . . .
C31 C 0.9175(2) 0.2144(2) 0.40324(19) 0.0199(5) Uani 1 1 d . . .
H31 H 1.0020 0.1970 0.4195 0.024 Uiso 1 1 calc R . .
C32 C 0.8379(2) 0.3221(2) 0.40047(19) 0.0190(5) Uani 1 1 d . . .
H32 H 0.8687 0.3775 0.4157 0.023 Uiso 1 1 calc R . .
N1 N 0.39338(18) 0.63063(16) 0.39537(15) 0.0149(4) Uani 1 1 d . . .
N2 N 0.38918(19) 0.38590(16) 0.49631(15) 0.0149(4) Uani 1 1 d . . .
N3 N 0.9544(2) 0.01945(17) 0.38225(17) 0.0229(5) Uani 1 1 d . . .
O1 O -0.17263(18) 0.50325(16) 0.09481(14) 0.0279(4) Uani 1 1 d . . .
O2 O -0.28933(17) 0.64321(16) 0.17561(14) 0.0267(4) Uani 1 1 d . . .
O3 O 0.55349(19) -0.32824(15) 0.85797(16) 0.0358(5) Uani 1 1 d . . .
O4 O 0.35129(17) -0.24999(14) 0.93191(15) 0.0256(4) Uani 1 1 d . . .
O5 O 0.63455(16) 0.45463(13) 0.37119(13) 0.0191(4) Uani 1 1 d . . .
O6 O 0.9047(2) -0.05837(15) 0.38058(17) 0.0349(5) Uani 1 1 d . . .
O7 O 1.07326(17) 0.00624(15) 0.38316(15) 0.0286(4) Uani 1 1 d . . .
Sn1 Sn 0.5000 0.5000 0.5000 0.01372(8) Uani 1 2 d S . .


_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
C1 N1 1.377(3) . ?
C1 C10 1.408(3) 2_666 ?
C1 C2 1.434(3) . ?
C2 C3 1.352(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.435(3) . ?
C3 H3 0.9300 . ?
C4 N1 1.381(3) . ?
C4 C5 1.415(3) . ?
C5 C6 1.406(3) . ?
C5 C11 1.498(3) . ?
C6 N2 1.380(3) . ?
C6 C7 1.441(3) . ?
C7 C8 1.351(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.441(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.374(3) . ?
C9 C10 1.407(3) . ?
C10 C1 1.408(3) 2_666 ?
C10 C19 1.498(3) . ?
C11 C16 1.394(3) . ?
C11 C12 1.395(3) . ?
C12 C13 1.384(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(3) . ?
C14 C17 1.490(3) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O1 1.213(3) . ?
C17 O2 1.336(3) . ?
C18 O2 1.452(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.395(3) . ?
C19 C24 1.398(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.394(3) . ?
C22 C25 1.495(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O3 1.201(3) . ?
C25 O4 1.332(3) . ?
C26 O4 1.457(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O5 1.341(3) . ?
C27 C28 1.402(3) . ?
C27 C32 1.406(3) . ?
C28 C29 1.382(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(3) . ?
C30 N3 1.457(3) . ?
C31 C32 1.379(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
N1 Sn1 2.0852(19) . ?
N2 Sn1 2.1011(18) . ?
N3 O7 1.235(3) . ?
N3 O6 1.235(3) . ?
O5 Sn1 2.0662(16) . ?
Sn1 O5 2.0662(16) 2_666 ?
Sn1 N1 2.0852(19) 2_666 ?
Sn1 N2 2.1011(18) 2_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
N1 C1 C10 125.8(2) . 2_666 ?
N1 C1 C2 107.8(2) . . ?
C10 C1 C2 126.3(2) 2_666 . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C5 126.3(2) . . ?
N1 C4 C3 107.8(2) . . ?
C5 C4 C3 125.9(2) . . ?
C6 C5 C4 126.5(2) . . ?
C6 C5 C11 117.9(2) . . ?
C4 C5 C11 115.6(2) . . ?
N2 C6 C5 126.1(2) . . ?
N2 C6 C7 107.6(2) . . ?
C5 C6 C7 126.2(2) . . ?
C8 C7 C6 107.9(2) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 107.9(2) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C10 125.8(2) . . ?
N2 C9 C8 107.8(2) . . ?
C10 C9 C8 126.4(2) . . ?
C9 C10 C1 126.4(2) . 2_666 ?
C9 C10 C19 117.3(2) . . ?
C1 C10 C19 116.2(2) 2_666 . ?
C16 C11 C12 119.2(2) . . ?
C16 C11 C5 120.5(2) . . ?
C12 C11 C5 120.3(2) . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 C17 122.3(2) . . ?
C15 C14 C17 118.2(2) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
O1 C17 O2 123.4(2) . . ?
O1 C17 C14 123.8(2) . . ?
O2 C17 C14 112.8(2) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 119.1(2) . . ?
C20 C19 C10 118.8(2) . . ?
C24 C19 C10 122.0(2) . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.5(2) . . ?
C21 C22 C25 121.5(2) . . ?
C23 C22 C25 119.0(2) . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
O3 C25 O4 123.2(2) . . ?
O3 C25 C22 124.7(2) . . ?
O4 C25 C22 112.0(2) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 C28 120.8(2) . . ?
O5 C27 C32 120.3(2) . . ?
C28 C27 C32 118.9(2) . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.0(2) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C29 C30 C31 121.9(2) . . ?
C29 C30 N3 119.3(2) . . ?
C31 C30 N3 118.8(2) . . ?
C32 C31 C30 118.8(2) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C27 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C1 N1 C4 108.41(19) . . ?
C1 N1 Sn1 126.30(15) . . ?
C4 N1 Sn1 125.25(15) . . ?
C9 N2 C6 108.71(18) . . ?
C9 N2 Sn1 126.10(15) . . ?
C6 N2 Sn1 125.17(15) . . ?
O7 N3 O6 123.0(2) . . ?
O7 N3 C30 118.5(2) . . ?
O6 N3 C30 118.5(2) . . ?
C17 O2 C18 114.8(2) . . ?
C25 O4 C26 116.94(19) . . ?
C27 O5 Sn1 123.18(14) . . ?
O5 Sn1 O5 179.998(2) . 2_666 ?
O5 Sn1 N1 89.22(7) . . ?
O5 Sn1 N1 90.78(7) 2_666 . ?
O5 Sn1 N1 90.78(7) . 2_666 ?
O5 Sn1 N1 89.22(7) 2_666 2_666 ?
N1 Sn1 N1 179.998(1) . 2_666 ?
O5 Sn1 N2 89.80(7) . . ?
O5 Sn1 N2 90.20(7) 2_666 . ?
N1 Sn1 N2 90.55(7) . . ?
N1 Sn1 N2 89.45(7) 2_666 . ?
O5 Sn1 N2 90.20(7) . 2_666 ?
O5 Sn1 N2 89.80(7) 2_666 2_666 ?
N1 Sn1 N2 89.45(7) . 2_666 ?
N1 Sn1 N2 90.55(7) 2_666 2_666 ?
N2 Sn1 N2 180.00(6) . 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
N1 C1 C2 C3 0.0(3) . . . . ?
C10 C1 C2 C3 178.4(2) 2_666 . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 N1 -0.1(3) . . . . ?
C2 C3 C4 C5 -179.1(2) . . . . ?
N1 C4 C5 C6 1.9(4) . . . . ?
C3 C4 C5 C6 -179.2(2) . . . . ?
N1 C4 C5 C11 -178.6(2) . . . . ?
C3 C4 C5 C11 0.3(3) . . . . ?
C4 C5 C6 N2 1.8(4) . . . . ?
C11 C5 C6 N2 -177.6(2) . . . . ?
C4 C5 C6 C7 179.4(2) . . . . ?
C11 C5 C6 C7 0.0(3) . . . . ?
N2 C6 C7 C8 0.2(3) . . . . ?
C5 C6 C7 C8 -177.8(2) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 N2 0.4(3) . . . . ?
C7 C8 C9 C10 -178.8(2) . . . . ?
N2 C9 C10 C1 -2.8(4) . . . 2_666 ?
C8 C9 C10 C1 176.2(2) . . . 2_666 ?
N2 C9 C10 C19 174.6(2) . . . . ?
C8 C9 C10 C19 -6.4(3) . . . . ?
C6 C5 C11 C16 -71.5(3) . . . . ?
C4 C5 C11 C16 109.0(3) . . . . ?
C6 C5 C11 C12 110.3(3) . . . . ?
C4 C5 C11 C12 -69.2(3) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
C5 C11 C12 C13 178.5(2) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C12 C13 C14 C17 175.9(2) . . . . ?
C13 C14 C15 C16 1.3(4) . . . . ?
C17 C14 C15 C16 -175.3(2) . . . . ?
C14 C15 C16 C11 -1.2(4) . . . . ?
C12 C11 C16 C15 0.4(3) . . . . ?
C5 C11 C16 C15 -177.8(2) . . . . ?
C13 C14 C17 O1 -164.0(2) . . . . ?
C15 C14 C17 O1 12.5(4) . . . . ?
C13 C14 C17 O2 15.6(3) . . . . ?
C15 C14 C17 O2 -167.8(2) . . . . ?
C9 C10 C19 C20 -68.9(3) . . . . ?
C1 C10 C19 C20 108.8(3) 2_666 . . . ?
C9 C10 C19 C24 114.0(3) . . . . ?
C1 C10 C19 C24 -68.3(3) 2_666 . . . ?
C24 C19 C20 C21 0.7(4) . . . . ?
C10 C19 C20 C21 -176.4(2) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C20 C21 C22 C25 179.6(2) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C25 C22 C23 C24 -179.4(2) . . . . ?
C22 C23 C24 C19 0.0(4) . . . . ?
C20 C19 C24 C23 -0.6(4) . . . . ?
C10 C19 C24 C23 176.4(2) . . . . ?
C21 C22 C25 O3 -174.5(2) . . . . ?
C23 C22 C25 O3 5.3(4) . . . . ?
C21 C22 C25 O4 5.2(3) . . . . ?
C23 C22 C25 O4 -174.9(2) . . . . ?
O5 C27 C28 C29 -179.7(2) . . . . ?
C32 C27 C28 C29 1.2(4) . . . . ?
C27 C28 C29 C30 -1.5(4) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C28 C29 C30 N3 -177.7(2) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
N3 C30 C31 C32 178.8(2) . . . . ?
C30 C31 C32 C27 -0.7(4) . . . . ?
O5 C27 C32 C31 -179.2(2) . . . . ?
C28 C27 C32 C31 -0.1(4) . . . . ?
C10 C1 N1 C4 -178.5(2) 2_666 . . . ?
C2 C1 N1 C4 -0.1(3) . . . . ?
C10 C1 N1 Sn1 3.9(3) 2_666 . . . ?
C2 C1 N1 Sn1 -177.73(15) . . . . ?
C5 C4 N1 C1 179.2(2) . . . . ?
C3 C4 N1 C1 0.1(3) . . . . ?
C5 C4 N1 Sn1 -3.2(3) . . . . ?
C3 C4 N1 Sn1 177.77(15) . . . . ?
C10 C9 N2 C6 178.9(2) . . . . ?
C8 C9 N2 C6 -0.2(2) . . . . ?
C10 C9 N2 Sn1 0.6(3) . . . . ?
C8 C9 N2 Sn1 -178.55(14) . . . . ?
C5 C6 N2 C9 178.0(2) . . . . ?
C7 C6 N2 C9 0.0(2) . . . . ?
C5 C6 N2 Sn1 -3.7(3) . . . . ?
C7 C6 N2 Sn1 178.38(14) . . . . ?
C29 C30 N3 O7 165.5(2) . . . . ?
C31 C30 N3 O7 -13.0(3) . . . . ?
C29 C30 N3 O6 -13.5(3) . . . . ?
C31 C30 N3 O6 168.0(2) . . . . ?
O1 C17 O2 C18 9.3(4) . . . . ?
C14 C17 O2 C18 -170.4(2) . . . . ?
O3 C25 O4 C26 -2.4(4) . . . . ?
C22 C25 O4 C26 177.8(2) . . . . ?
C28 C27 O5 Sn1 88.8(2) . . . . ?
C32 C27 O5 Sn1 -92.1(2) . . . . ?
C27 O5 Sn1 O5 84(31) . . . 2_666 ?
C27 O5 Sn1 N1 -155.49(18) . . . . ?
C27 O5 Sn1 N1 24.51(18) . . . 2_666 ?
C27 O5 Sn1 N2 -64.94(18) . . . . ?
C27 O5 Sn1 N2 115.06(18) . . . 2_666 ?
C1 N1 Sn1 O5 -91.74(19) . . . . ?
C4 N1 Sn1 O5 91.00(18) . . . . ?
C1 N1 Sn1 O5 88.26(19) . . . 2_666 ?
C4 N1 Sn1 O5 -89.00(18) . . . 2_666 ?
C1 N1 Sn1 N1 47(30) . . . 2_666 ?
C4 N1 Sn1 N1 -130(30) . . . 2_666 ?
C1 N1 Sn1 N2 178.46(19) . . . . ?
C4 N1 Sn1 N2 1.20(18) . . . . ?
C1 N1 Sn1 N2 -1.54(19) . . . 2_666 ?
C4 N1 Sn1 N2 -178.80(18) . . . 2_666 ?
C9 N2 Sn1 O5 90.77(18) . . . . ?
C6 N2 Sn1 O5 -87.27(18) . . . . ?
C9 N2 Sn1 O5 -89.23(18) . . . 2_666 ?
C6 N2 Sn1 O5 92.74(18) . . . 2_666 ?
C9 N2 Sn1 N1 179.99(18) . . . . ?
C6 N2 Sn1 N1 1.96(18) . . . . ?
C9 N2 Sn1 N1 -0.01(18) . . . 2_666 ?
C6 N2 Sn1 N1 -178.05(18) . . . 2_666 ?
C9 N2 Sn1 N2 -152(24) . . . 2_666 ?
C6 N2 Sn1 N2 30(24) . . . 2_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 O6 0.93 2.59 3.308(3) 134.6 2_656
C26 H26A O1 0.96 2.58 3.373(3) 139.8 2_556

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.077
_vrf_PLAT601_I                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        353 Ang3  
RESPONSE:The difference map taken at the end of last refinement
shows no appreciable electron density left unlocated in the lattice,
the highest value being 0.35 electron/\A^3. The apparent voids may 
be attributed to the particular shape of the molecule which may 
not permit a packing with out voids.  
;
# end Validation Reply Form

