# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_kss12
_database_code_depnum_ccdc_archive 'CCDC 1425522'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;
_audit_creation_date             2015-04-24
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.02.26 svn.r3159 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H10 N2 O5, H2 O'
_chemical_formula_sum            'C14 H12 N2 O6'
_chemical_formula_weight         304.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   26.7027(14)
_cell_length_b                   3.8296(2)
_cell_length_c                   13.3781(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1368.05(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2455
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_correction_T_min  0.9563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17479
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.891
_diffrn_reflns_theta_min         3.045
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                1672
_reflns_number_total             2659
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 608 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2659
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+0.4649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.9 with sigma of 0.02
 H1WA-H1WB
 1.47 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C10(H10), C9(H9)
3.b Tetrahedral OH refined with riding coordinates:
 O1(H1), O5(H5A), O3(H3A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.3332(2) 0.3157(14) 1.1332(4) 0.0636(14) Uani 1 1 d . . . . .
C2 C 0.29224(18) 0.3211(11) 1.0590(3) 0.0432(11) Uani 1 1 d . . . . .
C3 C 0.2471(2) 0.1751(12) 1.0883(4) 0.0548(13) Uani 1 1 d . . . . .
H3 H 0.2439 0.0865 1.1528 0.066 Uiso 1 1 calc R . . . .
C4 C 0.2072(2) 0.1587(13) 1.0246(4) 0.0574(13) Uani 1 1 d . . . . .
H4 H 0.1773 0.0592 1.0455 0.069 Uiso 1 1 calc R . . . .
C5 C 0.21159(18) 0.2901(14) 0.9291(4) 0.0598(13) Uani 1 1 d . . . . .
H5 H 0.1846 0.2791 0.8853 0.072 Uiso 1 1 calc R . . . .
C6 C 0.25558(18) 0.4359(12) 0.8992(4) 0.0533(13) Uani 1 1 d . . . . .
H6 H 0.2583 0.5251 0.8348 0.064 Uiso 1 1 calc R . . . .
C7 C 0.29599(17) 0.4537(10) 0.9626(3) 0.0414(11) Uani 1 1 d . . . . .
C8 C 0.39048(16) 0.8815(10) 0.8222(3) 0.0383(10) Uani 1 1 d . . . . .
C13 C 0.39510(17) 0.9757(10) 0.7240(3) 0.0396(10) Uani 1 1 d . . . . .
H13 H 0.3687 0.9329 0.6805 0.048 Uiso 1 1 calc R . . . .
C12 C 0.43806(16) 1.1329(10) 0.6877(3) 0.0363(10) Uani 1 1 d . . . . .
C11 C 0.47668(18) 1.1997(12) 0.7542(3) 0.0470(12) Uani 1 1 d . . . . .
C10 C 0.47219(18) 1.1108(12) 0.8546(4) 0.0540(12) Uani 1 1 d . . . . .
H10 H 0.4982 1.1588 0.8988 0.065 Uiso 1 1 calc R . . . .
C9 C 0.42987(18) 0.9542(12) 0.8878(3) 0.0510(13) Uani 1 1 d . . . . .
H9 H 0.4270 0.8943 0.9549 0.061 Uiso 1 1 calc R . . . .
C14 C 0.44346(19) 1.2327(12) 0.5824(3) 0.0454(12) Uani 1 1 d . . . . .
N2 N 0.34506(14) 0.7220(9) 0.8479(3) 0.0444(9) Uani 1 1 d . . . . .
N1 N 0.34213(13) 0.6099(9) 0.9361(3) 0.0445(9) Uani 1 1 d . . . . .
O2 O 0.32749(15) 0.2007(12) 1.2166(3) 0.0892(13) Uani 1 1 d . . . . .
O1 O 0.37803(14) 0.4359(11) 1.1073(3) 0.0815(12) Uani 1 1 d . . . . .
H1 H 0.3774 0.5001 1.0488 0.122 Uiso 1 1 calc R . . . .
O5 O 0.40492(12) 1.1549(9) 0.5274(2) 0.0611(9) Uani 1 1 d . . . . .
H5A H 0.4101 1.2170 0.4696 0.092 Uiso 1 1 calc R . . . .
O4 O 0.48077(12) 1.3777(9) 0.5510(2) 0.0597(9) Uani 1 1 d . . . . .
O3 O 0.51946(12) 1.3542(9) 0.7256(3) 0.0674(10) Uani 1 1 d . . . . .
H3A H 0.5201 1.3689 0.6645 0.101 Uiso 1 1 calc R . . . .
O1W O 0.40552(19) 1.3386(15) 0.3472(3) 0.1037(16) Uani 1 1 d D . . . .
H1WA H 0.378(4) 1.27(4) 0.312(11) 0.34(7) Uiso 1 1 d D . . . .
H1WB H 0.430(6) 1.39(8) 0.302(11) 0.68(18) Uiso 1 1 d 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
C1 C2 1.476(7) . ?
C1 O2 1.210(6) . ?
C1 O1 1.330(6) . ?
C2 C3 1.385(6) . ?
C2 C7 1.390(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.361(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(6) . ?
C7 N1 1.414(5) . ?
C8 C13 1.368(6) . ?
C8 C9 1.398(6) . ?
C8 N2 1.401(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.384(6) . ?
C12 C11 1.386(6) . ?
C12 C14 1.467(6) . ?
C11 C10 1.390(6) . ?
C11 O3 1.342(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.354(6) . ?
C9 H9 0.9300 . ?
C14 O5 1.300(5) . ?
C14 O4 1.216(5) . ?
N2 N1 1.258(5) . ?
O1 H1 0.8200 . ?
O5 H5A 0.8200 . ?
O3 H3A 0.8200 . ?
O1W H1WA 0.91(3) . ?
O1W H1WB 0.91(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
O2 C1 C2 122.2(5) . . ?
O2 C1 O1 118.6(5) . . ?
O1 C1 C2 119.1(5) . . ?
C3 C2 C1 116.6(4) . . ?
C3 C2 C7 118.3(4) . . ?
C7 C2 C1 125.1(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(5) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 N1 116.7(4) . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 N1 123.4(4) . . ?
C13 C8 C9 118.8(4) . . ?
C13 C8 N2 115.4(4) . . ?
C9 C8 N2 125.8(4) . . ?
C8 C13 H13 119.1 . . ?
C8 C13 C12 121.8(4) . . ?
C12 C13 H13 119.1 . . ?
C13 C12 C11 118.2(4) . . ?
C13 C12 C14 122.1(4) . . ?
C11 C12 C14 119.7(4) . . ?
C12 C11 C10 120.7(4) . . ?
O3 C11 C12 122.1(4) . . ?
O3 C11 C10 117.2(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
O5 C14 C12 114.0(4) . . ?
O4 C14 C12 122.1(5) . . ?
O4 C14 O5 123.9(5) . . ?
N1 N2 C8 115.7(4) . . ?
N2 N1 C7 115.6(4) . . ?
C1 O1 H1 109.5 . . ?
C14 O5 H5A 109.5 . . ?
C11 O3 H3A 109.5 . . ?
H1WA O1W H1WB 108(5) . . ?

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
O1 H1 N1 0.82 1.83 2.570(5) 150.1 .
O5 H5A O1W 0.82 1.71 2.512(5) 166.1 .
O3 H3A O4 0.82 1.85 2.557(5) 144.0 .
O1W H1WA O2 0.91(3) 1.87(5) 2.769(6) 167(16) 1_564
O1W H1WB O3 0.91(3) 1.96(8) 2.835(6) 163(25) 2_684

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
C1 C2 C3 C4 -178.3(5) . . . . ?
C1 C2 C7 C6 178.3(4) . . . . ?
C1 C2 C7 N1 -3.2(6) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C2 C7 N1 N2 178.7(4) . . . . ?
C3 C2 C7 C6 -0.3(6) . . . . ?
C3 C2 C7 N1 178.2(4) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C5 C6 C7 C2 0.0(7) . . . . ?
C5 C6 C7 N1 -178.4(4) . . . . ?
C6 C7 N1 N2 -2.9(6) . . . . ?
C7 C2 C3 C4 0.4(7) . . . . ?
C8 C13 C12 C11 -1.1(6) . . . . ?
C8 C13 C12 C14 179.6(4) . . . . ?
C8 N2 N1 C7 179.0(3) . . . . ?
C13 C8 C9 C10 -0.9(6) . . . . ?
C13 C8 N2 N1 174.6(3) . . . . ?
C13 C12 C11 C10 -0.1(7) . . . . ?
C13 C12 C11 O3 -179.4(4) . . . . ?
C13 C12 C14 O5 -1.0(6) . . . . ?
C13 C12 C14 O4 178.4(4) . . . . ?
C12 C11 C10 C9 0.7(7) . . . . ?
C11 C12 C14 O5 179.6(4) . . . . ?
C11 C12 C14 O4 -1.0(7) . . . . ?
C11 C10 C9 C8 -0.2(7) . . . . ?
C9 C8 C13 C12 1.5(6) . . . . ?
C9 C8 N2 N1 -6.5(6) . . . . ?
C14 C12 C11 C10 179.3(4) . . . . ?
C14 C12 C11 O3 0.0(6) . . . . ?
N2 C8 C13 C12 -179.4(4) . . . . ?
N2 C8 C9 C10 -179.8(4) . . . . ?
O2 C1 C2 C3 -2.4(8) . . . . ?
O2 C1 C2 C7 179.0(5) . . . . ?
O1 C1 C2 C3 176.6(5) . . . . ?
O1 C1 C2 C7 -2.1(8) . . . . ?
O3 C11 C10 C9 -180.0(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_kss15
_database_code_depnum_ccdc_archive 'CCDC 1425523'
_audit_update_record             
;
2015-09-17 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;
_audit_creation_date             2015-04-24
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.02.26 svn.r3159 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H40 N4 O12 Sn4'
_chemical_formula_sum            'C36 H40 N4 O12 Sn4'
_chemical_formula_weight         1195.48
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5462(3)
_cell_length_b                   9.7820(3)
_cell_length_c                   11.8061(4)
_cell_angle_alpha                88.004(2)
_cell_angle_beta                 69.650(2)
_cell_angle_gamma                79.051(2)
_cell_volume                     1014.26(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.02
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.521
_shelx_estimated_absorpt_T_min   0.475
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_T_max  0.5299
_exptl_absorpt_correction_T_min  0.4712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26656
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.122
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3824
_reflns_number_total             4654
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.00150(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4654
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0142P)²+2.3869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 C2, O1, O2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, O1A, O2A, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(Sn2A)=Sof(O1A)=Sof(O2A)=Sof(C1A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(Sn2B)=Sof(O1)=Sof(O2)=Sof(C1)=Sof(C17B)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C13(H13)
4.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17B(H17A,H17B,H17C), C18B(H18A,
 H18B,H18C), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F)
4.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.20599(3) 0.21298(3) 0.55386(2) 0.03542(8) Uani 1 1 d . . . . .
O3 O 0.1687(3) 0.8281(3) 0.7466(3) 0.0573(9) Uani 1 1 d . . . . .
H3 H 0.2324 0.8621 0.6933 0.086 Uiso 1 1 calc GR . . . .
O4 O 0.6353(3) 0.6988(3) 0.6036(2) 0.0443(7) Uani 1 1 d . . . . .
O5 O 0.4346(3) 0.8575(3) 0.6096(3) 0.0575(9) Uani 1 1 d . . . . .
O6 O 1.0725(3) 0.3843(3) 0.5265(2) 0.0384(6) Uani 1 1 d . . . . .
N1 N 0.5714(3) 0.3281(3) 0.8869(3) 0.0396(7) Uani 1 1 d . . . . .
N2 N 0.4327(4) 0.3631(4) 0.9319(3) 0.0465(9) Uani 1 1 d . . . . .
C2 C 0.7906(4) 0.1482(4) 0.8731(3) 0.0356(8) Uani 1 1 d . U . . .
C3 C 0.8565(5) 0.0307(4) 0.9181(4) 0.0468(10) Uani 1 1 d . . . . .
H3A H 0.9577 -0.0096 0.8775 0.056 Uiso 1 1 calc R . . . .
C4 C 0.7740(5) -0.0277(5) 1.0223(4) 0.0524(11) Uani 1 1 d . . . . .
H4 H 0.8198 -0.1061 1.0522 0.063 Uiso 1 1 calc R . . . .
C5 C 0.6245(5) 0.0307(4) 1.0816(4) 0.0461(10) Uani 1 1 d . . . . .
H5 H 0.5686 -0.0085 1.1517 0.055 Uiso 1 1 calc R . . . .
C6 C 0.5570(4) 0.1464(4) 1.0381(4) 0.0400(9) Uani 1 1 d . . . . .
H6 H 0.4555 0.1851 1.0793 0.048 Uiso 1 1 calc R . . . .
C7 C 0.6370(4) 0.2064(4) 0.9343(3) 0.0336(8) Uani 1 1 d . . . . .
C8 C 0.3711(4) 0.4850(4) 0.8825(3) 0.0360(8) Uani 1 1 d . . . . .
C9 C 0.2143(4) 0.5300(5) 0.9267(4) 0.0466(10) Uani 1 1 d . . . . .
H9 H 0.1535 0.4821 0.9877 0.056 Uiso 1 1 calc R . . . .
C10 C 0.1493(4) 0.6450(5) 0.8806(4) 0.0472(10) Uani 1 1 d . . . . .
H10 H 0.0443 0.6750 0.9108 0.057 Uiso 1 1 calc R . . . .
C11 C 0.2382(4) 0.7173(4) 0.7893(4) 0.0401(9) Uani 1 1 d . . . . .
C12 C 0.3959(4) 0.6732(4) 0.7437(3) 0.0328(8) Uani 1 1 d . . . . .
C13 C 0.4586(4) 0.5580(4) 0.7926(3) 0.0351(8) Uani 1 1 d . . . . .
H13 H 0.5637 0.5286 0.7638 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4926(4) 0.7495(4) 0.6476(4) 0.0396(9) Uani 1 1 d . . . . .
C15 C 1.3177(6) 0.2467(6) 0.6710(5) 0.0686(14) Uani 1 1 d . . . . .
H15A H 1.4035 0.2888 0.6283 0.103 Uiso 1 1 calc GR . . . .
H15B H 1.3519 0.1594 0.7016 0.103 Uiso 1 1 calc GR . . . .
H15C H 1.2489 0.3076 0.7371 0.103 Uiso 1 1 calc GR . . . .
C16 C 1.2089(6) 0.0382(5) 0.4548(6) 0.0725(16) Uani 1 1 d . . . . .
H16A H 1.1454 -0.0202 0.5071 0.109 Uiso 1 1 calc GR . . . .
H16B H 1.3113 -0.0132 0.4214 0.109 Uiso 1 1 calc GR . . . .
H16C H 1.1715 0.0678 0.3905 0.109 Uiso 1 1 calc GR . . . .
Sn2B Sn 0.84418(16) 0.4600(2) 0.59868(15) 0.0281(2) Uani 0.570(6) 1 d . . P A 1
O1 O 0.8157(5) 0.2569(5) 0.6879(4) 0.0400(13) Uani 0.570(6) 1 d . U P A 1
O2 O 1.0231(8) 0.1808(8) 0.7329(7) 0.0500(19) Uani 0.570(6) 1 d . U P A 1
C1 C 0.886(2) 0.1975(17) 0.7518(14) 0.037(3) Uani 0.570(6) 1 d . U P A 1
C17B C 0.8423(9) 0.5532(9) 0.7563(7) 0.0438(18) Uani 0.570(6) 1 d . . P A 1
H17A H 0.9410 0.5276 0.7633 0.066 Uiso 0.570(6) 1 calc GR . P A 1
H17B H 0.7680 0.5221 0.8252 0.066 Uiso 0.570(6) 1 calc GR . P A 1
H17C H 0.8170 0.6526 0.7525 0.066 Uiso 0.570(6) 1 calc GR . P A 1
C18B C 0.7207(9) 0.3959(9) 0.5010(8) 0.0434(18) Uani 0.570(6) 1 d . . P A 1
H18A H 0.6797 0.4748 0.4639 0.065 Uiso 0.570(6) 1 calc GR . P A 1
H18B H 0.6391 0.3555 0.5547 0.065 Uiso 0.570(6) 1 calc GR . P A 1
H18C H 0.7868 0.3280 0.4395 0.065 Uiso 0.570(6) 1 calc GR . P A 1
Sn2A Sn 0.8573(2) 0.4909(2) 0.6227(2) 0.0306(4) Uani 0.430(6) 1 d . . P A 2
O1A O 0.8689(7) 0.3524(6) 0.7746(6) 0.0448(19) Uani 0.430(6) 1 d . U P A 2
O2A O 1.0023(11) 0.1455(10) 0.6883(9) 0.047(2) Uani 0.430(6) 1 d . U P A 2
C1A C 0.889(3) 0.222(3) 0.7747(19) 0.038(4) Uani 0.430(6) 1 d . U P A 2
C17A C 0.8545(12) 0.6424(12) 0.7450(9) 0.044(2) Uani 0.430(6) 1 d . . P A 2
H17D H 0.9515 0.6281 0.7555 0.066 Uiso 0.430(6) 1 calc GR . P A 2
H17E H 0.7765 0.6352 0.8215 0.066 Uiso 0.430(6) 1 calc GR . P A 2
H17F H 0.8341 0.7333 0.7143 0.066 Uiso 0.430(6) 1 calc GR . P A 2
C18A C 0.7394(13) 0.3693(13) 0.5610(11) 0.052(3) Uani 0.430(6) 1 d . . P A 2
H18D H 0.6559 0.4284 0.5454 0.079 Uiso 0.430(6) 1 calc GR . P A 2
H18E H 0.7011 0.3043 0.6214 0.079 Uiso 0.430(6) 1 calc GR . P A 2
H18F H 0.8067 0.3194 0.4879 0.079 Uiso 0.430(6) 1 calc GR . P A 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 O4 2.219(2) 2_766 ?
Sn1 O6 1.994(2) . ?
Sn1 C15 2.086(5) . ?
Sn1 C16 2.095(5) . ?
Sn1 O2 2.282(7) . ?
Sn1 O2A 2.237(9) . ?
O3 H3 0.8200 . ?
O3 C11 1.339(5) . ?
O4 Sn1 2.219(2) 2_766 ?
O4 C14 1.281(4) . ?
O5 C14 1.242(5) . ?
O6 Sn2B 2.150(3) 2_766 ?
O6 Sn2B 2.040(3) . ?
O6 Sn2A 2.093(3) 2_766 ?
O6 Sn2A 2.059(3) . ?
N1 N2 1.227(4) . ?
N1 C7 1.427(5) . ?
N2 C8 1.426(5) . ?
C2 C3 1.384(5) . ?
C2 C7 1.404(5) . ?
C2 C1 1.524(17) . ?
C2 C1A 1.48(2) . ?
C3 H3A 0.9300 . ?
C3 C4 1.382(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(5) . ?
C8 C9 1.389(5) . ?
C8 C13 1.375(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(6) . ?
C11 C12 1.396(5) . ?
C12 C13 1.378(5) . ?
C12 C14 1.473(5) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Sn2B O6 2.150(3) 2_766 ?
Sn2B Sn2B 3.291(3) 2_766 ?
Sn2B O1 2.233(5) . ?
Sn2B C17B 2.093(8) . ?
Sn2B C18B 2.095(8) . ?
O1 C1 1.24(2) . ?
O2 C1 1.23(2) . ?
C17B H17A 0.9600 . ?
C17B H17B 0.9600 . ?
C17B H17C 0.9600 . ?
C18B H18A 0.9600 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9600 . ?
Sn2A O6 2.093(3) 2_766 ?
Sn2A Sn2A 3.241(4) 2_766 ?
Sn2A O1A 2.231(7) . ?
Sn2A C17A 2.095(10) . ?
Sn2A C18A 2.086(12) . ?
O1A C1A 1.25(3) . ?
O2A C1A 1.32(3) . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?

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
O4 Sn1 O2 165.2(2) 2_766 . ?
O4 Sn1 O2A 164.9(3) 2_766 . ?
O6 Sn1 O4 77.94(9) . 2_766 ?
O6 Sn1 C15 113.35(18) . . ?
O6 Sn1 C16 113.05(18) . . ?
O6 Sn1 O2 91.0(2) . . ?
O6 Sn1 O2A 89.8(3) . . ?
C15 Sn1 O4 94.23(17) . 2_766 ?
C15 Sn1 C16 133.6(2) . . ?
C15 Sn1 O2 81.1(2) . . ?
C15 Sn1 O2A 98.8(3) . . ?
C16 Sn1 O4 93.76(18) . 2_766 ?
C16 Sn1 O2 99.6(3) . . ?
C16 Sn1 O2A 82.8(3) . . ?
C11 O3 H3 109.5 . . ?
C14 O4 Sn1 122.9(2) . 2_766 ?
Sn1 O6 Sn2B 133.08(13) . . ?
Sn1 O6 Sn2B 123.45(12) . 2_766 ?
Sn1 O6 Sn2A 134.43(13) . . ?
Sn1 O6 Sn2A 122.91(12) . 2_766 ?
Sn2B O6 Sn2B 103.47(11) . 2_766 ?
Sn2A O6 Sn2A 102.59(12) . 2_766 ?
N2 N1 C7 115.7(3) . . ?
N1 N2 C8 114.1(3) . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 117.2(8) . . ?
C3 C2 C1A 119.2(11) . . ?
C7 C2 C1 123.7(8) . . ?
C7 C2 C1A 121.3(11) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.1(4) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 N1 118.0(3) . . ?
C6 C7 N1 122.8(3) . . ?
C6 C7 C2 119.2(3) . . ?
C9 C8 N2 117.7(3) . . ?
C13 C8 N2 123.4(3) . . ?
C13 C8 C9 118.9(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
O3 C11 C10 118.3(3) . . ?
O3 C11 C12 121.8(4) . . ?
C10 C11 C12 119.9(3) . . ?
C11 C12 C14 120.8(3) . . ?
C13 C12 C11 118.1(3) . . ?
C13 C12 C14 121.1(3) . . ?
C8 C13 C12 122.3(3) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
O4 C14 C12 118.0(3) . . ?
O5 C14 O4 122.0(3) . . ?
O5 C14 C12 120.0(3) . . ?
Sn1 C15 H15A 109.5 . . ?
Sn1 C15 H15B 109.5 . . ?
Sn1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Sn1 C16 H16A 109.5 . . ?
Sn1 C16 H16B 109.5 . . ?
Sn1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 Sn2B O6 76.53(11) . 2_766 ?
O6 Sn2B Sn2B 39.45(7) . 2_766 ?
O6 Sn2B Sn2B 37.08(7) 2_766 2_766 ?
O6 Sn2B O1 162.81(16) 2_766 . ?
O6 Sn2B O1 88.66(15) . . ?
O6 Sn2B C17B 97.8(2) . . ?
O6 Sn2B C18B 113.3(3) . . ?
O1 Sn2B Sn2B 127.57(14) . 2_766 ?
C17B Sn2B O6 98.5(2) . 2_766 ?
C17B Sn2B Sn2B 100.4(2) . 2_766 ?
C17B Sn2B O1 92.0(3) . . ?
C17B Sn2B C18B 148.3(3) . . ?
C18B Sn2B O6 94.6(3) . 2_766 ?
C18B Sn2B Sn2B 107.4(2) . 2_766 ?
C18B Sn2B O1 83.1(3) . . ?
C1 O1 Sn2B 126.6(8) . . ?
C1 O2 Sn1 125.8(10) . . ?
O1 C1 C2 116.6(14) . . ?
O2 C1 C2 115.4(16) . . ?
O2 C1 O1 127.8(15) . . ?
Sn2B C17B H17A 109.5 . . ?
Sn2B C17B H17B 109.5 . . ?
Sn2B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
Sn2B C18B H18A 109.5 . . ?
Sn2B C18B H18B 109.5 . . ?
Sn2B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
O6 Sn2A O6 77.41(12) . 2_766 ?
O6 Sn2A Sn2A 39.08(8) . 2_766 ?
O6 Sn2A Sn2A 38.33(7) 2_766 2_766 ?
O6 Sn2A O1A 86.53(19) . . ?
O6 Sn2A O1A 159.6(2) 2_766 . ?
O6 Sn2A C17A 93.2(3) 2_766 . ?
O6 Sn2A C17A 113.6(3) . . ?
O6 Sn2A C18A 96.6(4) . . ?
O1A Sn2A Sn2A 124.53(19) . 2_766 ?
C17A Sn2A Sn2A 106.9(3) . 2_766 ?
C17A Sn2A O1A 81.6(4) . . ?
C18A Sn2A O6 100.2(4) . 2_766 ?
C18A Sn2A Sn2A 100.8(3) . 2_766 ?
C18A Sn2A O1A 94.0(4) . . ?
C18A Sn2A C17A 149.1(4) . . ?
C1A O1A Sn2A 127.7(11) . . ?
C1A O2A Sn1 128.1(13) . . ?
O1A C1A C2 121.6(17) . . ?
O1A C1A O2A 120.6(19) . . ?
O2A C1A C2 117.8(18) . . ?
Sn2A C17A H17D 109.5 . . ?
Sn2A C17A H17E 109.5 . . ?
Sn2A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
Sn2A C18A H18D 109.5 . . ?
Sn2A C18A H18E 109.5 . . ?
Sn2A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?

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
O3 H3 O5 0.82 1.83 2.556(4) 146.8 .

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
Sn1 O4 C14 O5 -4.6(6) 2_766 . . . ?
Sn1 O4 C14 C12 173.5(3) 2_766 . . . ?
Sn1 O2 C1 C2 171.1(5) . . . . ?
Sn1 O2 C1 O1 -14(2) . . . . ?
Sn1 O2A C1A C2 -163.0(10) . . . . ?
Sn1 O2A C1A O1A 14(3) . . . . ?
O3 C11 C12 C13 -180.0(4) . . . . ?
O3 C11 C12 C14 1.2(6) . . . . ?
N1 N2 C8 C9 178.7(4) . . . . ?
N1 N2 C8 C13 -0.2(6) . . . . ?
N2 N1 C7 C2 169.5(4) . . . . ?
N2 N1 C7 C6 -11.9(6) . . . . ?
N2 C8 C9 C10 -178.7(4) . . . . ?
N2 C8 C13 C12 178.0(4) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C3 C2 C7 N1 179.6(4) . . . . ?
C3 C2 C7 C6 1.0(6) . . . . ?
C3 C2 C1 O1 149.5(9) . . . . ?
C3 C2 C1 O2 -34.9(14) . . . . ?
C3 C2 C1A O1A -138.0(17) . . . . ?
C3 C2 C1A O2A 39(2) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 C7 0.2(7) . . . . ?
C5 C6 C7 N1 -179.1(4) . . . . ?
C5 C6 C7 C2 -0.6(6) . . . . ?
C7 N1 N2 C8 180.0(3) . . . . ?
C7 C2 C3 C4 -1.0(7) . . . . ?
C7 C2 C1 O1 -23.8(15) . . . . ?
C7 C2 C1 O2 151.8(10) . . . . ?
C7 C2 C1A O1A 32(2) . . . . ?
C7 C2 C1A O2A -150.7(15) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C9 C8 C13 C12 -0.9(6) . . . . ?
C9 C10 C11 O3 179.3(4) . . . . ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C10 C11 C12 C14 -179.3(4) . . . . ?
C11 C12 C13 C8 1.0(6) . . . . ?
C11 C12 C14 O4 -175.3(4) . . . . ?
C11 C12 C14 O5 2.8(6) . . . . ?
C13 C8 C9 C10 0.2(7) . . . . ?
C13 C12 C14 O4 5.9(6) . . . . ?
C13 C12 C14 O5 -175.9(4) . . . . ?
C14 C12 C13 C8 179.8(4) . . . . ?
Sn2B O1 C1 C2 130.5(9) . . . . ?
Sn2B O1 C1 O2 -44.5(19) . . . . ?
C1 C2 C3 C4 -174.7(8) . . . . ?
C1 C2 C7 N1 -7.2(9) . . . . ?
C1 C2 C7 C6 174.2(8) . . . . ?
Sn2A O1A C1A C2 -132.0(13) . . . . ?
Sn2A O1A C1A O2A 51(3) . . . . ?
C1A C2 C3 C4 169.2(10) . . . . ?
C1A C2 C7 N1 9.6(11) . . . . ?
C1A C2 C7 C6 -169.0(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
