# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1057981'
_audit_update_record             
;
2015-04-06 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H38 N6 O10 Sn2'
_chemical_formula_sum            'C30 H38 N6 O10 Sn2'
_chemical_formula_weight         880.04

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                   11.4930(16)
_cell_length_b                   13.976(2)
_cell_length_c                   11.1209(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.011(3)
_cell_angle_gamma                90
_cell_volume                     1786.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7633
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      31.00

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.459
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.868
_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(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18297
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.772
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5192
_reflns_number_gt                3932
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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     
'w=1/[σ²(Fo²)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5192
_refine_ls_number_parameters     242
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.11197(2) 0.06150(2) 0.89001(2) 0.04885(8) Uani 1 1 d D . . . .
C1 C 0.18775(19) 0.01150(17) 1.13764(19) 0.0440(5) Uani 1 1 d . . . . .
C2 C 0.2894(2) 0.05602(15) 1.0948(2) 0.0409(4) Uani 1 1 d . . . . .
C3 C 0.3864(2) 0.06487(16) 1.1698(2) 0.0484(5) Uani 1 1 d . . . . .
H3 H 0.4531 0.0952 1.1418 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3837(2) 0.02865(19) 1.2856(2) 0.0499(5) Uani 1 1 d . . . . .
H4 H 0.4476 0.0349 1.3364 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2841(2) -0.01686(18) 1.32366(19) 0.0477(5) Uani 1 1 d . . . . .
C6 C 0.1862(2) -0.0247(2) 1.2527(2) 0.0501(5) Uani 1 1 d . . . . .
H6 H 0.1196 -0.0542 1.2823 0.060 Uiso 1 1 calc R U . . .
C7 C 0.40310(19) 0.15493(16) 0.82565(19) 0.0444(5) Uani 1 1 d . . . . .
C8 C 0.3237(2) 0.14917(18) 0.7240(2) 0.0521(5) Uani 1 1 d . . . . .
C9 C 0.3622(3) 0.1654(2) 0.5974(2) 0.0637(7) Uani 1 1 d . . . . .
H9A H 0.3047 0.1404 0.5432 0.096 Uiso 1 1 calc R U . . .
H9B H 0.4349 0.1334 0.5840 0.096 Uiso 1 1 calc R U . . .
H9C H 0.3716 0.2328 0.5836 0.096 Uiso 1 1 calc R U . . .
C10 C 0.5228(2) 0.19580(17) 0.8126(2) 0.0516(5) Uani 1 1 d . . . . .
C11 C 0.6028(2) 0.1940(2) 0.9182(3) 0.0566(6) Uani 1 1 d . . . . .
H11A H 0.6799 0.2112 0.8929 0.085 Uiso 1 1 calc R U . . .
H11B H 0.6040 0.1308 0.9521 0.085 Uiso 1 1 calc R U . . .
H11C H 0.5761 0.2387 0.9776 0.085 Uiso 1 1 calc R U . . .
C12 C 0.1190(3) -0.0644(2) 0.7855(3) 0.0701(8) Uani 1 1 d . . . . .
H12A H 0.0542 -0.1053 0.8076 0.084 Uiso 1 1 calc R U . . .
H12B H 0.1098 -0.0474 0.7015 0.084 Uiso 1 1 calc R U . . .
C13 C 0.2270(4) -0.1180(4) 0.7998(4) 0.1222(18) Uani 1 1 d . . . . .
H13A H 0.2907 -0.0810 0.7690 0.183 Uiso 1 1 calc R U . . .
H13B H 0.2217 -0.1772 0.7563 0.183 Uiso 1 1 calc R U . . .
H13C H 0.2397 -0.1312 0.8835 0.183 Uiso 1 1 calc R U . . .
C14 C 0.0338(19) 0.2001(11) 0.8728(16) 0.073(5) Uani 0.34(3) 1 d D U P A 1
H14A H 0.0673 0.2341 0.8051 0.088 Uiso 0.34(3) 1 calc R U P A 1
H14B H -0.0493 0.1938 0.8594 0.088 Uiso 0.34(3) 1 calc R U P A 1
C15 C 0.056(3) 0.254(3) 0.986(3) 0.157(11) Uani 0.34(3) 1 d D U P A 1
H15A H 0.0363 0.2139 1.0539 0.235 Uiso 0.34(3) 1 calc R U P A 1
H15B H 0.0090 0.3104 0.9878 0.235 Uiso 0.34(3) 1 calc R U P A 1
H15C H 0.1366 0.2709 0.9906 0.235 Uiso 0.34(3) 1 calc R U P A 1
C14' C 0.0154(7) 0.1913(5) 0.9079(12) 0.070(2) Uani 0.66(3) 1 d D U P A 2
H14C H -0.0317 0.2001 0.8364 0.085 Uiso 0.66(3) 1 calc R U P A 2
H14D H -0.0370 0.1853 0.9759 0.085 Uiso 0.66(3) 1 calc R U P A 2
C15' C 0.0886(9) 0.2771(6) 0.9253(17) 0.121(4) Uani 0.66(3) 1 d D U P A 2
H15D H 0.1267 0.2735 1.0021 0.182 Uiso 0.66(3) 1 calc R U P A 2
H15E H 0.0407 0.3333 0.9225 0.182 Uiso 0.66(3) 1 calc R U P A 2
H15F H 0.1460 0.2802 0.8628 0.182 Uiso 0.66(3) 1 calc R U P A 2
N1 N 0.28393(17) 0.08677(15) 0.97399(17) 0.0444(4) Uani 1 1 d . . . . .
N2 N 0.38219(16) 0.12455(13) 0.93648(16) 0.0425(4) Uani 1 1 d . . . . .
N3 N 0.2829(2) -0.05993(17) 1.4437(2) 0.0608(6) Uani 1 1 d . . . . .
O1 O 0.09591(13) 0.00382(15) 1.06327(14) 0.0572(4) Uani 1 1 d . . . . .
O2 O 0.22003(18) 0.1275(2) 0.73925(18) 0.0831(7) Uani 1 1 d . . . . .
O3 O 0.5539(2) 0.2307(2) 0.7182(2) 0.0868(7) Uani 1 1 d . . . . .
O4 O 0.3701(2) -0.05754(15) 1.50504(19) 0.0720(6) Uani 1 1 d . . . . .
O5 O 0.1933(3) -0.0996(3) 1.4770(2) 0.1122(11) Uani 1 1 d . . . . .


_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 2.0968(16) . ?
Sn1 C12 2.110(3) . ?
Sn1 C14' 2.136(7) . ?
Sn1 C14 2.144(13) . ?
Sn1 N1 2.2141(19) . ?
Sn1 O2 2.2815(19) . ?
C1 O1 1.345(3) . ?
C1 C6 1.376(3) . ?
C1 C2 1.407(3) . ?
C2 C3 1.398(3) . ?
C2 N1 1.412(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(3) . ?
C5 N3 1.465(3) . ?
C6 H6 0.9300 . ?
C7 N2 1.326(3) . ?
C7 C8 1.454(3) . ?
C7 C10 1.497(3) . ?
C8 O2 1.241(3) . ?
C8 C9 1.493(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O3 1.212(3) . ?
C10 C11 1.492(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.459(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.489(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14' C15' 1.478(10) . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
N1 N2 1.315(3) . ?
N3 O4 1.213(3) . ?
N3 O5 1.226(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 C12 100.89(11) . . ?
O1 Sn1 C14' 101.2(4) . . ?
C12 Sn1 C14' 141.2(3) . . ?
O1 Sn1 C14 113.1(5) . . ?
C12 Sn1 C14 136.1(5) . . ?
O1 Sn1 N1 75.67(6) . . ?
C12 Sn1 N1 109.34(11) . . ?
C14' Sn1 N1 106.8(2) . . ?
C14 Sn1 N1 105.5(6) . . ?
O1 Sn1 O2 151.49(7) . . ?
C12 Sn1 O2 84.93(12) . . ?
C14' Sn1 O2 90.5(3) . . ?
C14 Sn1 O2 78.3(6) . . ?
N1 Sn1 O2 76.08(7) . . ?
O1 C1 C6 122.1(2) . . ?
O1 C1 C2 118.63(19) . . ?
C6 C1 C2 119.2(2) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 N1 125.2(2) . . ?
C1 C2 N1 114.79(19) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 122.7(2) . . ?
C4 C5 N3 118.6(2) . . ?
C6 C5 N3 118.7(2) . . ?
C1 C6 C5 119.5(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N2 C7 C8 126.2(2) . . ?
N2 C7 C10 112.3(2) . . ?
C8 C7 C10 121.5(2) . . ?
O2 C8 C7 120.6(2) . . ?
O2 C8 C9 116.7(2) . . ?
C7 C8 C9 122.6(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 C11 120.4(2) . . ?
O3 C10 C7 120.6(2) . . ?
C11 C10 C7 118.9(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Sn1 113.6(3) . . ?
C13 C12 H12A 108.8 . . ?
Sn1 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
Sn1 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 Sn1 107.8(15) . . ?
C15 C14 H14A 110.1 . . ?
Sn1 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
Sn1 C14 H14B 110.1 . . ?
H14A C14 H14B 108.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C15' C14' Sn1 113.9(7) . . ?
C15' C14' H14C 108.8 . . ?
Sn1 C14' H14C 108.8 . . ?
C15' C14' H14D 108.8 . . ?
Sn1 C14' H14D 108.8 . . ?
H14C C14' H14D 107.7 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
N2 N1 C2 112.69(18) . . ?
N2 N1 Sn1 134.19(14) . . ?
C2 N1 Sn1 113.12(14) . . ?
N1 N2 C7 125.4(2) . . ?
O4 N3 O5 122.4(2) . . ?
O4 N3 C5 119.5(2) . . ?
O5 N3 C5 118.0(2) . . ?
C1 O1 Sn1 117.72(13) . . ?
C8 O2 Sn1 136.18(17) . . ?

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 C1 C2 C3 -179.8(2) . . . . ?
C6 C1 C2 C3 -1.4(4) . . . . ?
O1 C1 C2 N1 -1.3(3) . . . . ?
C6 C1 C2 N1 177.2(2) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
N1 C2 C3 C4 -177.4(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C3 C4 C5 C6 -2.3(4) . . . . ?
C3 C4 C5 N3 176.7(2) . . . . ?
O1 C1 C6 C5 178.3(2) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C4 C5 C6 C1 2.0(4) . . . . ?
N3 C5 C6 C1 -177.0(2) . . . . ?
N2 C7 C8 O2 11.4(4) . . . . ?
C10 C7 C8 O2 -170.1(3) . . . . ?
N2 C7 C8 C9 -166.5(2) . . . . ?
C10 C7 C8 C9 12.0(4) . . . . ?
N2 C7 C10 O3 -176.6(3) . . . . ?
C8 C7 C10 O3 4.7(4) . . . . ?
N2 C7 C10 C11 2.6(3) . . . . ?
C8 C7 C10 C11 -176.1(2) . . . . ?
C3 C2 N1 N2 1.0(3) . . . . ?
C1 C2 N1 N2 -177.5(2) . . . . ?
C3 C2 N1 Sn1 -178.75(18) . . . . ?
C1 C2 N1 Sn1 2.8(2) . . . . ?
C2 N1 N2 C7 176.5(2) . . . . ?
Sn1 N1 N2 C7 -3.8(3) . . . . ?
C8 C7 N2 N1 -2.4(4) . . . . ?
C10 C7 N2 N1 179.0(2) . . . . ?
C4 C5 N3 O4 -2.5(4) . . . . ?
C6 C5 N3 O4 176.6(3) . . . . ?
C4 C5 N3 O5 179.4(3) . . . . ?
C6 C5 N3 O5 -1.5(4) . . . . ?
C6 C1 O1 Sn1 -179.47(19) . . . . ?
C2 C1 O1 Sn1 -1.0(3) . . . . ?
C7 C8 O2 Sn1 -15.1(5) . . . . ?
C9 C8 O2 Sn1 162.9(2) . . . . ?

_refine_diff_density_max         0.680
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.137

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1057982'
_audit_update_record             
;
2015-04-06 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H54 N6 O10 Sn2'
_chemical_formula_sum            'C38 H54 N6 O10 Sn2'
_chemical_formula_weight         992.25

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'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.9310(8)
_cell_length_b                   11.1041(8)
_cell_length_c                   11.1694(9)
_cell_angle_alpha                98.9150(10)
_cell_angle_beta                 115.946(2)
_cell_angle_gamma                92.7020(10)
_cell_volume                     1084.98(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5815
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.23

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.210
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.889
_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(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6425
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.872
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3987
_reflns_number_gt                3847
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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     
'w=1/[σ²(Fo²)+(0.0350P)²+0.3302P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3987
_refine_ls_number_parameters     320
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.118
_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_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 0.43070(2) 0.36239(2) 0.33954(2) 0.04723(9) Uani 1 1 d . . . . .
C1 C 0.6535(3) 0.3214(2) 0.6074(3) 0.0451(5) Uani 1 1 d . . . . .
C3 C 0.7052(3) 0.1099(2) 0.5859(3) 0.0527(6) Uani 1 1 d . . . . .
H3 H 0.6905 0.0328 0.5324 0.063 Uiso 1 1 calc R U . . .
C2 C 0.6318(3) 0.2043(2) 0.5266(3) 0.0434(5) Uani 1 1 d . . . . .
C7 C 0.4361(3) 0.0480(3) 0.1839(3) 0.0498(6) Uani 1 1 d . . . . .
C6 C 0.7518(3) 0.3416(2) 0.7449(3) 0.0493(6) Uani 1 1 d . . . . .
H6 H 0.7706 0.4189 0.7993 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7992(3) 0.1293(3) 0.7226(3) 0.0540(7) Uani 1 1 d . . . . .
H4 H 0.8471 0.0659 0.7625 0.065 Uiso 1 1 calc R U . . .
C5 C 0.8211(3) 0.2451(3) 0.7996(3) 0.0496(6) Uani 1 1 d . . . . .
C10 C 0.4530(4) -0.0799(3) 0.1347(3) 0.0625(8) Uani 1 1 d . . . . .
C8 C 0.3340(3) 0.1205(3) 0.0923(3) 0.0543(6) Uani 1 1 d . . . . .
C9 C 0.2328(4) 0.0701(3) -0.0523(3) 0.0690(8) Uani 1 1 d . . . . .
H9A H 0.1577 0.0079 -0.0595 0.104 Uiso 1 1 calc R U . . .
H9B H 0.2906 0.0348 -0.0955 0.104 Uiso 1 1 calc R U . . .
H9C H 0.1843 0.1349 -0.0958 0.104 Uiso 1 1 calc R U . . .
C11 C 0.5560(4) -0.1484(3) 0.2386(4) 0.0728(9) Uani 1 1 d . . . . .
H11A H 0.5992 -0.0962 0.3269 0.109 Uiso 1 1 calc R U . . .
H11B H 0.4992 -0.2206 0.2388 0.109 Uiso 1 1 calc R U . . .
H11C H 0.6352 -0.1718 0.2161 0.109 Uiso 1 1 calc R U . . .
C1A C 0.5472(18) 0.4537(17) 0.2578(18) 0.082(6) Uani 0.57 1 d D . P A 1
H1A1 H 0.4734 0.4725 0.1734 0.099 Uiso 0.57 1 calc R U P A 1
H1A2 H 0.5968 0.5315 0.3194 0.099 Uiso 0.57 1 calc R U P A 1
C2A C 0.6610(17) 0.3932(9) 0.2296(16) 0.097(5) Uani 0.57 1 d D . P A 1
H2A1 H 0.6155 0.3110 0.1776 0.116 Uiso 0.57 1 calc R U P A 1
H2A2 H 0.7424 0.3844 0.3155 0.116 Uiso 0.57 1 calc R U P A 1
C3A C 0.730(2) 0.4562(18) 0.1535(17) 0.148(6) Uani 0.57 1 d D . P A 1
H3A1 H 0.7828 0.3982 0.1221 0.178 Uiso 0.57 1 calc R U P A 1
H3A2 H 0.6480 0.4758 0.0738 0.178 Uiso 0.57 1 calc R U P A 1
C4A C 0.835(2) 0.5696(14) 0.232(2) 0.168(7) Uani 0.57 1 d D . P A 1
H4A1 H 0.7868 0.6249 0.2710 0.252 Uiso 0.57 1 calc R U P A 1
H4A2 H 0.8615 0.6080 0.1726 0.252 Uiso 0.57 1 calc R U P A 1
H4A3 H 0.9240 0.5496 0.3026 0.252 Uiso 0.57 1 calc R U P A 1
C1A' C 0.552(2) 0.4672(18) 0.2606(18) 0.058(6) Uani 0.43 1 d D . P A 2
H1A3 H 0.4879 0.4672 0.1657 0.070 Uiso 0.43 1 calc R U P A 2
H1A4 H 0.5789 0.5517 0.3097 0.070 Uiso 0.43 1 calc R U P A 2
C2A' C 0.690(2) 0.415(2) 0.274(2) 0.137(10) Uani 0.43 1 d D . P A 2
H2A3 H 0.6599 0.3347 0.2152 0.165 Uiso 0.43 1 calc R U P A 2
H2A4 H 0.7437 0.4024 0.3667 0.165 Uiso 0.43 1 calc R U P A 2
C3A' C 0.800(2) 0.487(3) 0.243(3) 0.184(15) Uani 0.43 1 d D . P A 2
H3A3 H 0.8560 0.5546 0.3192 0.221 Uiso 0.43 1 calc R U P A 2
H3A4 H 0.8724 0.4340 0.2364 0.221 Uiso 0.43 1 calc R U P A 2
C4A' C 0.735(3) 0.538(3) 0.119(2) 0.163(9) Uani 0.43 1 d D . P A 2
H4A4 H 0.7529 0.4898 0.0500 0.245 Uiso 0.43 1 calc R U P A 2
H4A5 H 0.7801 0.6213 0.1379 0.245 Uiso 0.43 1 calc R U P A 2
H4A6 H 0.6278 0.5363 0.0886 0.245 Uiso 0.43 1 calc R U P A 2
C1B C 0.2174(3) 0.3415(3) 0.3384(3) 0.0577(7) Uani 1 1 d D . . . .
H1B1 H 0.2147 0.4093 0.4032 0.069 Uiso 1 1 calc R U . . .
H1B2 H 0.1406 0.3479 0.2492 0.069 Uiso 1 1 calc R U . . .
C2B C 0.1773(4) 0.2254(4) 0.3711(5) 0.0836(11) Uani 1 1 d D . . . .
H2B1 H 0.2534 0.2176 0.4601 0.100 Uiso 0.69 1 calc R U P B 1
H2B2 H 0.1762 0.1567 0.3053 0.100 Uiso 0.69 1 calc R U P B 1
C3B C 0.0212(13) 0.2206(12) 0.3701(16) 0.111(6) Uani 0.69 1 d D . P C 1
H3B1 H 0.0208 0.2938 0.4299 0.133 Uiso 0.69 1 calc R U P C 1
H3B2 H -0.0546 0.2229 0.2791 0.133 Uiso 0.69 1 calc R U P C 1
C4B C -0.0222(9) 0.1132(7) 0.4118(9) 0.108(2) Uani 0.69 1 d D . P C 1
H4B1 H -0.0133 0.0399 0.3590 0.162 Uiso 0.69 1 calc R U P C 1
H4B2 H -0.1248 0.1125 0.3977 0.162 Uiso 0.69 1 calc R U P C 1
H4B3 H 0.0430 0.1164 0.5063 0.162 Uiso 0.69 1 calc R U P C 1
C3B' C 0.021(2) 0.200(3) 0.355(2) 0.103(12) Uani 0.31 1 d D . P C 2
H3B3 H -0.0425 0.2513 0.2962 0.124 Uiso 0.31 1 calc R U P C 2
H3B4 H -0.0179 0.1149 0.3098 0.124 Uiso 0.31 1 calc R U P C 2
C4B' C 0.009(3) 0.221(3) 0.482(2) 0.193(14) Uani 0.31 1 d D . P C 2
H4B4 H 0.0766 0.1753 0.5431 0.290 Uiso 0.31 1 calc R U P C 2
H4B5 H -0.0929 0.1951 0.4637 0.290 Uiso 0.31 1 calc R U P C 2
H4B6 H 0.0346 0.3072 0.5214 0.290 Uiso 0.31 1 calc R U P C 2
N2 N 0.5327(2) 0.19347(19) 0.3874(2) 0.0448(5) Uani 1 1 d . . . . .
N1 N 0.9200(3) 0.2653(2) 0.9459(2) 0.0597(6) Uani 1 1 d . . . . .
N3 N 0.5223(3) 0.0854(2) 0.3154(2) 0.0462(5) Uani 1 1 d . . . . .
O1 O 0.5777(2) 0.40936(16) 0.54859(19) 0.0548(5) Uani 1 1 d . . . . .
O5 O 0.3276(3) 0.2284(2) 0.1366(2) 0.0666(6) Uani 1 1 d . . . . .
O3 O 0.9593(3) 0.1766(2) 0.9984(2) 0.0760(7) Uani 1 1 d . . . . .
O2 O 0.9596(4) 0.3702(3) 1.0095(3) 0.1010(10) Uani 1 1 d . . . . .
O4 O 0.3877(4) -0.1298(3) 0.0174(3) 0.1001(10) Uani 1 1 d . . . . .
H2B3 H 0.223(18) 0.136(15) 0.378(17) 0.120 Uiso 0.31 1 d . U P D 2
H2B4 H 0.230(18) 0.240(15) 0.487(18) 0.120 Uiso 0.31 1 d . U P E 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C1A 2.074(17) . ?
Sn1 O1 2.1031(18) . ?
Sn1 C1B 2.114(3) . ?
Sn1 C1A' 2.17(2) . ?
Sn1 N2 2.201(2) . ?
Sn1 O5 2.275(2) . ?
C1 O1 1.338(3) . ?
C1 C6 1.386(4) . ?
C1 C2 1.412(3) . ?
C3 C4 1.371(4) . ?
C3 C2 1.391(4) . ?
C3 H3 0.9300 . ?
C2 N2 1.411(3) . ?
C7 N3 1.319(4) . ?
C7 C8 1.466(4) . ?
C7 C10 1.486(4) . ?
C6 C5 1.378(4) . ?
C6 H6 0.9300 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.465(4) . ?
C10 O4 1.201(4) . ?
C10 C11 1.510(5) . ?
C8 O5 1.240(4) . ?
C8 C9 1.475(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C1A C2A 1.464(12) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A C3A 1.524(13) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.475(16) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A H4A1 0.9600 . ?
C4A H4A2 0.9600 . ?
C4A H4A3 0.9600 . ?
C1A' C2A' 1.465(16) . ?
C1A' H1A3 0.9700 . ?
C1A' H1A4 0.9700 . ?
C2A' C3A' 1.518(17) . ?
C2A' H2A3 0.9700 . ?
C2A' H2A4 0.9700 . ?
C3A' C4A' 1.463(17) . ?
C3A' H3A3 0.9700 . ?
C3A' H3A4 0.9700 . ?
C4A' H4A4 0.9600 . ?
C4A' H4A5 0.9600 . ?
C4A' H4A6 0.9600 . ?
C1B C2B 1.476(5) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B C3B' 1.490(14) . ?
C2B C3B 1.544(10) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C2B H2B3 1.11(17) . ?
C2B H2B4 1.15(17) . ?
C3B C4B 1.458(12) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B H4B1 0.9600 . ?
C4B H4B2 0.9600 . ?
C4B H4B3 0.9600 . ?
C3B' C4B' 1.457(17) . ?
C3B' H3B3 0.9700 . ?
C3B' H3B4 0.9700 . ?
C4B' H4B4 0.9600 . ?
C4B' H4B5 0.9600 . ?
C4B' H4B6 0.9600 . ?
N2 N3 1.309(3) . ?
N1 O2 1.214(4) . ?
N1 O3 1.217(3) . ?

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
C1A Sn1 O1 102.0(5) . . ?
C1A Sn1 C1B 141.5(4) . . ?
O1 Sn1 C1B 101.89(10) . . ?
O1 Sn1 C1A' 100.3(5) . . ?
C1B Sn1 C1A' 140.3(5) . . ?
C1A Sn1 N2 107.6(4) . . ?
O1 Sn1 N2 76.11(7) . . ?
C1B Sn1 N2 107.22(10) . . ?
C1A' Sn1 N2 109.9(5) . . ?
C1A Sn1 O5 85.3(5) . . ?
O1 Sn1 O5 151.86(7) . . ?
C1B Sn1 O5 87.70(10) . . ?
C1A' Sn1 O5 87.9(4) . . ?
N2 Sn1 O5 75.79(8) . . ?
O1 C1 C6 122.1(2) . . ?
O1 C1 C2 118.7(2) . . ?
C6 C1 C2 119.3(2) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 N2 125.0(2) . . ?
C1 C2 N2 115.1(2) . . ?
N3 C7 C8 125.8(2) . . ?
N3 C7 C10 112.3(3) . . ?
C8 C7 C10 121.9(3) . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 122.7(2) . . ?
C4 C5 N1 118.5(2) . . ?
C6 C5 N1 118.8(2) . . ?
O4 C10 C7 122.7(3) . . ?
O4 C10 C11 119.7(3) . . ?
C7 C10 C11 117.6(3) . . ?
O5 C8 C7 119.8(3) . . ?
O5 C8 C9 117.2(3) . . ?
C7 C8 C9 123.0(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2A C1A Sn1 118.8(11) . . ?
C2A C1A H1A1 107.6 . . ?
Sn1 C1A H1A1 107.6 . . ?
C2A C1A H1A2 107.6 . . ?
Sn1 C1A H1A2 107.6 . . ?
H1A1 C1A H1A2 107.1 . . ?
C1A C2A C3A 116.9(12) . . ?
C1A C2A H2A1 108.1 . . ?
C3A C2A H2A1 108.1 . . ?
C1A C2A H2A2 108.1 . . ?
C3A C2A H2A2 108.1 . . ?
H2A1 C2A H2A2 107.3 . . ?
C4A C3A C2A 115.6(14) . . ?
C4A C3A H3A1 108.4 . . ?
C2A C3A H3A1 108.4 . . ?
C4A C3A H3A2 108.4 . . ?
C2A C3A H3A2 108.4 . . ?
H3A1 C3A H3A2 107.4 . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C2A' C1A' Sn1 111.0(13) . . ?
C2A' C1A' H1A3 109.4 . . ?
Sn1 C1A' H1A3 109.4 . . ?
C2A' C1A' H1A4 109.4 . . ?
Sn1 C1A' H1A4 109.4 . . ?
H1A3 C1A' H1A4 108.0 . . ?
C1A' C2A' C3A' 118.0(15) . . ?
C1A' C2A' H2A3 107.8 . . ?
C3A' C2A' H2A3 107.8 . . ?
C1A' C2A' H2A4 107.8 . . ?
C3A' C2A' H2A4 107.8 . . ?
H2A3 C2A' H2A4 107.2 . . ?
C4A' C3A' C2A' 116.2(19) . . ?
C4A' C3A' H3A3 108.2 . . ?
C2A' C3A' H3A3 108.2 . . ?
C4A' C3A' H3A4 108.2 . . ?
C2A' C3A' H3A4 108.2 . . ?
H3A3 C3A' H3A4 107.4 . . ?
C3A' C4A' H4A4 109.5 . . ?
C3A' C4A' H4A5 109.5 . . ?
H4A4 C4A' H4A5 109.5 . . ?
C3A' C4A' H4A6 109.5 . . ?
H4A4 C4A' H4A6 109.5 . . ?
H4A5 C4A' H4A6 109.5 . . ?
C2B C1B Sn1 115.7(2) . . ?
C2B C1B H1B1 108.4 . . ?
Sn1 C1B H1B1 108.4 . . ?
C2B C1B H1B2 108.4 . . ?
Sn1 C1B H1B2 108.4 . . ?
H1B1 C1B H1B2 107.4 . . ?
C1B C2B C3B' 117.4(12) . . ?
C1B C2B C3B 111.4(6) . . ?
C1B C2B H2B1 109.3 . . ?
C3B C2B H2B1 109.3 . . ?
C1B C2B H2B2 109.3 . . ?
C3B C2B H2B2 109.3 . . ?
H2B1 C2B H2B2 108.0 . . ?
C1B C2B H2B3 135(9) . . ?
C3B' C2B H2B3 105(8) . . ?
C1B C2B H2B4 107(8) . . ?
C3B' C2B H2B4 93(8) . . ?
H2B3 C2B H2B4 84(10) . . ?
C4B C3B C2B 115.0(9) . . ?
C4B C3B H3B1 108.5 . . ?
C2B C3B H3B1 108.5 . . ?
C4B C3B H3B2 108.5 . . ?
C2B C3B H3B2 108.5 . . ?
H3B1 C3B H3B2 107.5 . . ?
C3B C4B H4B1 109.5 . . ?
C3B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C3B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C4B' C3B' C2B 114.5(16) . . ?
C4B' C3B' H3B3 108.6 . . ?
C2B C3B' H3B3 108.6 . . ?
C4B' C3B' H3B4 108.6 . . ?
C2B C3B' H3B4 108.6 . . ?
H3B3 C3B' H3B4 107.6 . . ?
C3B' C4B' H4B4 109.5 . . ?
C3B' C4B' H4B5 109.5 . . ?
H4B4 C4B' H4B5 109.5 . . ?
C3B' C4B' H4B6 109.5 . . ?
H4B4 C4B' H4B6 109.5 . . ?
H4B5 C4B' H4B6 109.5 . . ?
N3 N2 C2 112.9(2) . . ?
N3 N2 Sn1 134.24(17) . . ?
C2 N2 Sn1 112.86(15) . . ?
O2 N1 O3 122.8(3) . . ?
O2 N1 C5 118.4(2) . . ?
O3 N1 C5 118.9(3) . . ?
N2 N3 C7 126.4(2) . . ?
C1 O1 Sn1 117.17(15) . . ?
C8 O5 Sn1 137.89(19) . . ?

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
C4 C3 C2 C1 -0.1(4) . . . . ?
C4 C3 C2 N2 -179.8(3) . . . . ?
O1 C1 C2 C3 -177.8(3) . . . . ?
C6 C1 C2 C3 1.9(4) . . . . ?
O1 C1 C2 N2 1.9(4) . . . . ?
C6 C1 C2 N2 -178.5(2) . . . . ?
O1 C1 C6 C5 177.2(3) . . . . ?
C2 C1 C6 C5 -2.4(4) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C3 C4 C5 N1 179.2(3) . . . . ?
C1 C6 C5 C4 1.4(4) . . . . ?
C1 C6 C5 N1 -177.5(3) . . . . ?
N3 C7 C10 O4 -177.6(4) . . . . ?
C8 C7 C10 O4 2.2(5) . . . . ?
N3 C7 C10 C11 2.8(4) . . . . ?
C8 C7 C10 C11 -177.4(3) . . . . ?
N3 C7 C8 O5 2.5(5) . . . . ?
C10 C7 C8 O5 -177.3(3) . . . . ?
N3 C7 C8 C9 -175.7(3) . . . . ?
C10 C7 C8 C9 4.5(5) . . . . ?
Sn1 C1A C2A C3A 172.5(11) . . . . ?
C1A C2A C3A C4A 72(3) . . . . ?
Sn1 C1A' C2A' C3A' -171.4(19) . . . . ?
C1A' C2A' C3A' C4A' -45(4) . . . . ?
Sn1 C1B C2B C3B' -172.6(10) . . . . ?
Sn1 C1B C2B C3B 178.9(7) . . . . ?
C1B C2B C3B C4B -175.4(9) . . . . ?
C3B' C2B C3B C4B 55(7) . . . . ?
C1B C2B C3B' C4B' -103(2) . . . . ?
C3B C2B C3B' C4B' -49(7) . . . . ?
C3 C2 N2 N3 -3.8(4) . . . . ?
C1 C2 N2 N3 176.6(2) . . . . ?
C3 C2 N2 Sn1 176.4(2) . . . . ?
C1 C2 N2 Sn1 -3.2(3) . . . . ?
C4 C5 N1 O2 167.8(3) . . . . ?
C6 C5 N1 O2 -13.3(5) . . . . ?
C4 C5 N1 O3 -12.1(4) . . . . ?
C6 C5 N1 O3 166.8(3) . . . . ?
C2 N2 N3 C7 178.3(3) . . . . ?
Sn1 N2 N3 C7 -2.0(4) . . . . ?
C8 C7 N3 N2 -0.3(5) . . . . ?
C10 C7 N3 N2 179.5(3) . . . . ?
C6 C1 O1 Sn1 -179.1(2) . . . . ?
C2 C1 O1 Sn1 0.6(3) . . . . ?
C7 C8 O5 Sn1 -2.7(5) . . . . ?
C9 C8 O5 Sn1 175.6(2) . . . . ?

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
C3A H3A1 O2 0.97 2.57 3.415(16) 145.2 1_554
C1B H1B2 O2 0.97 2.55 3.516(4) 174.5 1_454
C9 H9A O3 0.96 2.63 3.539(5) 158.3 2_656

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.068

_shelxl_version_number           2014-3



