# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_Sn2L5
_database_code_depnum_ccdc_archive 'CCDC 2529742'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-05-26 downloaded from the CCDC.
;

_audit_creation_date             2025-07-18T23:50:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C52 H70 N10 O8 Sn4'
_chemical_formula_sum            'C52 H70 N10 O8 Sn4'
_chemical_formula_weight         1437.94

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.5597(9)
_cell_length_b                   11.9391(5)
_cell_length_c                   21.2066(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.106(2)
_cell_angle_gamma                90
_cell_volume                     5604.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9802
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.6

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             2864
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71082   22.588   11.956   21.240   89.989  101.051   89.962
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.4453
_exptl_absorpt_correction_T_max  0.5645
_shelx_estimated_absorpt_T_min   0.529
_shelx_estimated_absorpt_T_max   0.868

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_number            57615
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         30.611
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             8609
_reflns_number_gt                7299
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0300P)²+20.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8609
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.16

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.53540(2) 0.09376(2) 0.57624(2) 0.01287(5) Uani 1 1 d . . . . .
Sn2 Sn 0.27753(2) 0.30486(2) 0.20222(2) 0.01638(6) Uani 1 1 d . . . . .
O1 O 0.57730(12) 0.18703(19) 0.65844(11) 0.0218(5) Uani 1 1 d . . . . .
O2 O 0.48816(10) 0.09162(18) 0.47197(10) 0.0157(4) Uani 1 1 d . . . . .
O3 O 0.32935(11) 0.1760(2) 0.26056(11) 0.0214(5) Uani 1 1 d . . . . .
O4 O 0.26552(11) 0.4396(2) 0.13844(12) 0.0227(5) Uani 1 1 d . . . . .
N1 N 0.51859(12) 0.2716(2) 0.53492(12) 0.0151(5) Uani 1 1 d . . . . .
N2 N 0.49501(12) 0.2844(2) 0.46801(12) 0.0160(5) Uani 1 1 d . . . . .
N3 N 0.42622(12) 0.0783(2) 0.35054(12) 0.0149(5) Uani 1 1 d . . . . .
H1 H 0.390(2) 0.086(4) 0.360(2) 0.031(12) Uiso 1 1 d . . . . .
N4 N 0.40205(12) 0.2008(2) 0.19790(12) 0.0164(5) Uani 1 1 d . . . . .
N5 N 0.36260(12) 0.2849(2) 0.16869(12) 0.0153(5) Uani 1 1 d . . . . .
C1 C 0.57039(15) 0.2910(3) 0.67685(15) 0.0181(6) Uani 1 1 d . . . . .
C2 C 0.58728(16) 0.3179(3) 0.74248(16) 0.0222(7) Uani 1 1 d . . . . .
H2A H 0.600864 0.260028 0.772536 0.027 Uiso 1 1 calc R U . . .
C3 C 0.58459(17) 0.4261(3) 0.76413(17) 0.0266(8) Uani 1 1 d . . . . .
H3A H 0.596364 0.44138 0.808747 0.032 Uiso 1 1 calc R U . . .
C4 C 0.56489(17) 0.5137(3) 0.72174(17) 0.0264(7) Uani 1 1 d . . . . .
H4A H 0.563801 0.58839 0.736928 0.032 Uiso 1 1 calc R U . . .
C5 C 0.54705(15) 0.4895(3) 0.65739(16) 0.0200(6) Uani 1 1 d . . . . .
H5A H 0.533501 0.548528 0.628105 0.024 Uiso 1 1 calc R U . . .
C6 C 0.54843(14) 0.3791(3) 0.63392(14) 0.0162(6) Uani 1 1 d . . . . .
C7 C 0.52637(14) 0.3648(3) 0.56585(14) 0.0154(6) Uani 1 1 d . . . . .
H7A H 0.516586 0.431199 0.541337 0.018 Uiso 1 1 calc R U . . .
C8 C 0.48247(14) 0.1861(2) 0.44194(14) 0.0137(5) Uani 1 1 d . . . . .
C9 C 0.46159(15) 0.1803(3) 0.36963(15) 0.0177(6) Uani 1 1 d . . . . .
H9A H 0.436593 0.246826 0.354791 0.021 Uiso 1 1 calc R U . . .
H9B H 0.49721 0.181341 0.348707 0.021 Uiso 1 1 calc R U . . .
C10 C 0.41645(15) 0.0590(3) 0.28081(14) 0.0157(6) Uani 1 1 d . . . . .
H10A H 0.395082 -0.013087 0.270594 0.019 Uiso 1 1 calc R U . . .
H10B H 0.456071 0.053402 0.267508 0.019 Uiso 1 1 calc R U . . .
C11 C 0.38000(14) 0.1517(3) 0.24320(14) 0.0155(6) Uani 1 1 d . . . . .
C12 C 0.38157(14) 0.3404(3) 0.12395(14) 0.0146(6) Uani 1 1 d . . . . .
H12A H 0.419293 0.317825 0.114515 0.018 Uiso 1 1 calc R U . . .
C13 C 0.35194(14) 0.4322(3) 0.08712(14) 0.0155(6) Uani 1 1 d . . . . .
C14 C 0.29622(14) 0.4787(3) 0.09621(15) 0.0180(6) Uani 1 1 d . . . . .
C15 C 0.27395(16) 0.5727(3) 0.05888(17) 0.0210(7) Uani 1 1 d . . . . .
H15A H 0.236702 0.605311 0.063804 0.025 Uiso 1 1 calc R U . . .
C16 C 0.30524(16) 0.6180(3) 0.01545(17) 0.0231(7) Uani 1 1 d . . . . .
H16A H 0.289156 0.681521 -0.008922 0.028 Uiso 1 1 calc R U . . .
C17 C 0.36039(17) 0.5727(3) 0.00616(16) 0.0224(7) Uani 1 1 d . . . . .
H17A H 0.381709 0.604714 -0.023923 0.027 Uiso 1 1 calc R U . . .
C18 C 0.38250(15) 0.4807(3) 0.04191(15) 0.0185(6) Uani 1 1 d . . . . .
H18A H 0.419606 0.4488 0.035984 0.022 Uiso 1 1 calc R U . . .
C19 C 0.62060(14) 0.0669(3) 0.54991(15) 0.0177(6) Uani 1 1 d . . . . .
H19A H 0.652077 0.066881 0.589523 0.021 Uiso 1 1 calc R U . . .
H19B H 0.620361 -0.008562 0.530464 0.021 Uiso 1 1 calc R U . . .
C20 C 0.63863(16) 0.1520(3) 0.50302(17) 0.0246(7) Uani 1 1 d . . . . .
H20A H 0.680306 0.137778 0.498191 0.037 Uiso 1 1 calc R U . . .
H20B H 0.635579 0.227879 0.519712 0.037 Uiso 1 1 calc R U . . .
H20C H 0.611546 0.144804 0.461141 0.037 Uiso 1 1 calc R U . . .
C21 C 0.45347(15) 0.0775(3) 0.61182(17) 0.0205(6) Uani 1 1 d . . . . .
H21A H 0.434955 0.004169 0.597994 0.025 Uiso 1 1 calc R U . . .
H21B H 0.46331 0.077692 0.659373 0.025 Uiso 1 1 calc R U . . .
C22 C 0.40736(17) 0.1692(3) 0.58956(18) 0.0264(7) Uani 1 1 d . . . . .
H22A H 0.370211 0.153357 0.605445 0.04 Uiso 1 1 calc R U . . .
H22B H 0.398372 0.171754 0.542489 0.04 Uiso 1 1 calc R U . . .
H22C H 0.423786 0.241573 0.606399 0.04 Uiso 1 1 calc R U . . .
C23 C 0.26906(18) 0.4038(3) 0.28277(17) 0.0290(8) Uani 1 1 d . . . . .
H23A H 0.307496 0.444119 0.29803 0.035 Uiso 1 1 calc R U . . .
H23B H 0.237067 0.460501 0.269454 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2536(3) 0.3349(5) 0.3382(2) 0.0553(14) Uani 1 1 d . . . . .
H24A H 0.247601 0.385144 0.372926 0.083 Uiso 1 1 calc R U . . .
H24B H 0.286798 0.28308 0.354148 0.083 Uiso 1 1 calc R U . . .
H24C H 0.216496 0.29221 0.322928 0.083 Uiso 1 1 calc R U . . .
C25 C 0.21508(16) 0.1930(3) 0.14797(19) 0.0256(7) Uani 1 1 d . . . . .
H25A H 0.204409 0.13375 0.17646 0.031 Uiso 1 1 calc R U . . .
H25B H 0.17769 0.233984 0.129147 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2418(2) 0.1400(4) 0.0946(2) 0.0434(11) Uani 1 1 d . . . . .
H26A H 0.212299 0.088417 0.070011 0.065 Uiso 1 1 calc R U . . .
H26B H 0.278494 0.098757 0.113342 0.065 Uiso 1 1 calc R U . . .
H26C H 0.251722 0.198725 0.066069 0.065 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C19 2.127(3) . ?
Sn1 O1 2.130(2) . ?
Sn1 C21 2.136(3) . ?
Sn1 O2 2.262(2) . ?
Sn1 N1 2.300(3) . ?
Sn1 O2 2.453(2) 5_656 ?
Sn1 N3 2.619(3) 5_656 ?
Sn2 O4 2.085(2) . ?
Sn2 C25 2.113(4) . ?
Sn2 C23 2.116(4) . ?
Sn2 O3 2.169(2) . ?
Sn2 N5 2.184(3) . ?
O1 C1 1.319(4) . ?
O2 C8 1.289(4) . ?
O3 C11 1.299(4) . ?
O4 C14 1.319(4) . ?
N1 C7 1.287(4) . ?
N1 N2 1.424(3) . ?
N2 C8 1.305(4) . ?
N3 C9 1.469(4) . ?
N3 C10 1.471(4) . ?
N3 H1 0.88(4) . ?
N4 C11 1.303(4) . ?
N4 N5 1.404(4) . ?
N5 C12 1.296(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.417(4) . ?
C2 C3 1.376(5) . ?
C2 H2A 0.95 . ?
C3 C4 1.395(5) . ?
C3 H3A 0.95 . ?
C4 C5 1.377(5) . ?
C4 H4A 0.95 . ?
C5 C6 1.412(4) . ?
C5 H5A 0.95 . ?
C6 C7 1.443(4) . ?
C7 H7A 0.95 . ?
C8 C9 1.517(4) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.511(4) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C12 C13 1.434(4) . ?
C12 H12A 0.95 . ?
C13 C18 1.409(4) . ?
C13 C14 1.421(4) . ?
C14 C15 1.409(4) . ?
C15 C16 1.374(5) . ?
C15 H15A 0.95 . ?
C16 C17 1.405(5) . ?
C16 H16A 0.95 . ?
C17 C18 1.372(4) . ?
C17 H17A 0.95 . ?
C18 H18A 0.95 . ?
C19 C20 1.531(4) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.521(5) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C24 1.529(6) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.518(6) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?

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
C19 Sn1 O1 90.73(11) . . ?
C19 Sn1 C21 165.14(13) . . ?
O1 Sn1 C21 92.07(12) . . ?
C19 Sn1 O2 91.21(10) . . ?
O1 Sn1 O2 148.98(8) . . ?
C21 Sn1 O2 93.87(11) . . ?
C19 Sn1 N1 97.50(11) . . ?
O1 Sn1 N1 81.02(9) . . ?
C21 Sn1 N1 97.35(11) . . ?
O2 Sn1 N1 68.04(8) . . ?
C19 Sn1 O2 83.60(10) . 5_656 ?
O1 Sn1 O2 147.05(8) . 5_656 ?
C21 Sn1 O2 86.13(11) . 5_656 ?
O2 Sn1 O2 63.83(9) . 5_656 ?
N1 Sn1 O2 131.87(8) . 5_656 ?
C19 Sn1 N3 79.92(10) . 5_656 ?
O1 Sn1 N3 83.16(8) . 5_656 ?
C21 Sn1 N3 85.93(11) . 5_656 ?
O2 Sn1 N3 127.61(8) . 5_656 ?
N1 Sn1 N3 163.94(9) . 5_656 ?
O2 Sn1 N3 63.89(7) 5_656 5_656 ?
O4 Sn2 C25 98.31(12) . . ?
O4 Sn2 C23 94.15(13) . . ?
C25 Sn2 C23 129.63(15) . . ?
O4 Sn2 O3 154.85(9) . . ?
C25 Sn2 O3 95.28(12) . . ?
C23 Sn2 O3 93.33(13) . . ?
O4 Sn2 N5 83.42(9) . . ?
C25 Sn2 N5 106.82(12) . . ?
C23 Sn2 N5 123.05(13) . . ?
O3 Sn2 N5 72.40(9) . . ?
C1 O1 Sn1 132.4(2) . . ?
C8 O2 Sn1 117.14(18) . . ?
C8 O2 Sn1 126.19(18) . 5_656 ?
Sn1 O2 Sn1 116.16(9) . 5_656 ?
C11 O3 Sn2 113.82(19) . . ?
C14 O4 Sn2 134.0(2) . . ?
C7 N1 N2 113.8(2) . . ?
C7 N1 Sn1 127.4(2) . . ?
N2 N1 Sn1 118.76(18) . . ?
C8 N2 N1 109.5(2) . . ?
C9 N3 C10 112.0(2) . . ?
C9 N3 H1 109(3) . . ?
C10 N3 H1 106(3) . . ?
C11 N4 N5 110.3(3) . . ?
C12 N5 N4 114.7(3) . . ?
C12 N5 Sn2 128.1(2) . . ?
N4 N5 Sn2 117.14(19) . . ?
O1 C1 C2 118.9(3) . . ?
O1 C1 C6 123.7(3) . . ?
C2 C1 C6 117.4(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C7 115.9(3) . . ?
C1 C6 C7 124.5(3) . . ?
N1 C7 C6 126.8(3) . . ?
N1 C7 H7A 116.6 . . ?
C6 C7 H7A 116.6 . . ?
O2 C8 N2 125.8(3) . . ?
O2 C8 C9 116.2(3) . . ?
N2 C8 C9 118.0(3) . . ?
N3 C9 C8 111.3(2) . . ?
N3 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108 . . ?
N3 C10 C11 112.2(2) . . ?
N3 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O3 C11 N4 126.1(3) . . ?
O3 C11 C10 115.7(3) . . ?
N4 C11 C10 118.2(3) . . ?
N5 C12 C13 127.2(3) . . ?
N5 C12 H12A 116.4 . . ?
C13 C12 H12A 116.4 . . ?
C18 C13 C14 119.5(3) . . ?
C18 C13 C12 116.6(3) . . ?
C14 C13 C12 123.8(3) . . ?
O4 C14 C15 119.1(3) . . ?
O4 C14 C13 123.2(3) . . ?
C15 C14 C13 117.6(3) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 121.7(3) . . ?
C15 C16 H16A 119.1 . . ?
C17 C16 H16A 119.1 . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 H17A 121.1 . . ?
C16 C17 H17A 121.1 . . ?
C17 C18 C13 122.1(3) . . ?
C17 C18 H18A 118.9 . . ?
C13 C18 H18A 118.9 . . ?
C20 C19 Sn1 115.9(2) . . ?
C20 C19 H19A 108.3 . . ?
Sn1 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
Sn1 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Sn1 114.3(2) . . ?
C22 C21 H21A 108.7 . . ?
Sn1 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
Sn1 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Sn2 112.9(3) . . ?
C24 C23 H23A 109 . . ?
Sn2 C23 H23A 109 . . ?
C24 C23 H23B 109 . . ?
Sn2 C23 H23B 109 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Sn2 110.5(3) . . ?
C26 C25 H25A 109.5 . . ?
Sn2 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
Sn2 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
_geom_hbond_publ_flag
N3 H1 O3 0.88(4) 2.52(4) 2.859(3) 104(3) . yes

####################################################################### 
# 
# 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_Sn3L8
_database_code_depnum_ccdc_archive 'CCDC 2529743'
loop_
_audit_author_name
_audit_author_address
'Andrey Ilyukhin'
;Kurnakov Institute of General and Inorganic Chemistry Russian Academy of Sciences 
Russia
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-05-26 downloaded from the CCDC.
;

_audit_creation_date             2025-07-20T08:58:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C78 H100 N12 O14 Sn6'
_chemical_formula_sum            'C78 H100 N12 O14 Sn6'
_chemical_formula_weight         2141.83

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1438(8)
_cell_length_b                   13.8819(11)
_cell_length_c                   16.0356(13)
_cell_angle_alpha                97.536(2)
_cell_angle_beta                 107.696(2)
_cell_angle_gamma                104.020(2)
_cell_volume                     2035.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4202
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      22.37

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             1064
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71084   10.144   13.883   16.033   97.538  107.671  104.008
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_correction_T_min  0.5729
_exptl_absorpt_correction_T_max  0.6471

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.1227
_diffrn_reflns_number            27003
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.154
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_reflns_Friedel_coverage         0
_reflns_number_total             9258
_reflns_number_gt                4832
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[σ²(Fo²)+(0.0800P)²+2.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0055(5)
_refine_ls_number_reflns         9258
_refine_ls_number_parameters     553
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1824
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.533
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.17

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.18587(7) -0.00007(5) 0.59305(4) 0.0396(2) Uani 1 1 d . . . . .
Sn2 Sn 0.20377(8) 0.46597(5) 0.85988(5) 0.0421(2) Uani 0.9 1 d . . P A 1
O3 O -0.0587(7) 0.2202(5) 0.4356(4) 0.0425(17) Uani 0.9 1 d . . P A 1
H1 H -0.01763 0.205271 0.398904 0.051 Uiso 0.9 1 d R U P A 1
O4 O 0.1070(8) 0.3476(5) 0.7390(5) 0.0466(18) Uani 0.9 1 d . . P A 1
O5 O 0.2214(8) 0.6050(5) 0.9367(5) 0.0468(18) Uani 0.9 1 d . . P A 1
N3 N 0.0549(8) 0.4701(6) 0.6638(5) 0.039(2) Uani 0.9 1 d . . P A 1
N4 N 0.1295(8) 0.5387(6) 0.7487(5) 0.0387(19) Uani 0.9 1 d . . P A 1
C9 C 0.0542(9) 0.2726(6) 0.5239(6) 0.039(2) Uani 0.9 1 d D . P A 1
C10 C -0.0348(10) 0.2989(7) 0.5808(6) 0.041(2) Uani 0.9 1 d . . P A 1
H10A H -0.110935 0.324566 0.544153 0.049 Uiso 0.9 1 calc R U P A 1
H10B H -0.084171 0.235477 0.594513 0.049 Uiso 0.9 1 calc R U P A 1
C11 C 0.0501(11) 0.3773(8) 0.6688(7) 0.042(3) Uani 0.9 1 d . . P A 1
C12 C 0.1541(10) 0.6340(8) 0.7505(7) 0.035(2) Uani 0.9 1 d . . P A 1
H12A H 0.124872 0.653202 0.694583 0.041 Uiso 0.9 1 calc R U P A 1
C13 C 0.2230(11) 0.7156(7) 0.8311(6) 0.039(2) Uani 0.9 1 d . . P A 1
C14 C 0.2480(10) 0.6976(8) 0.9197(7) 0.041(2) Uani 0.9 1 d . . P A 1
C15 C 0.3011(12) 0.7833(9) 0.9911(8) 0.054(3) Uani 0.9 1 d . . P A 1
H15A H 0.315526 0.773924 1.050535 0.064 Uiso 0.9 1 calc R U P A 1
C16 C 0.3327(12) 0.8809(8) 0.9766(8) 0.053(3) Uani 0.9 1 d . . P A 1
H16A H 0.369005 0.93775 1.025926 0.064 Uiso 0.9 1 calc R U P A 1
C17 C 0.3118(12) 0.8965(8) 0.8901(8) 0.050(3) Uani 0.9 1 d . . P A 1
H17A H 0.334369 0.963572 0.880296 0.06 Uiso 0.9 1 calc R U P A 1
C18 C 0.2590(10) 0.8149(7) 0.8201(7) 0.044(3) Uani 0.9 1 d . . P A 1
H18A H 0.246044 0.826205 0.761363 0.053 Uiso 0.9 1 calc R U P A 1
C19 C 0.1560(10) 0.3715(6) 0.5158(6) 0.039(2) Uani 0.9 1 d . . P A 1
H19A H 0.099219 0.4196 0.500576 0.046 Uiso 0.9 1 calc R U P A 1
H19B H 0.232879 0.403378 0.575079 0.046 Uiso 0.9 1 calc R U P A 1
C32 C 0.4234(12) 0.4773(8) 0.8751(7) 0.047(3) Uani 0.9 1 d . . P A 1
H32C H 0.448431 0.509063 0.828006 0.057 Uiso 0.9 1 calc R U P A 1
H32D H 0.487806 0.521803 0.934199 0.057 Uiso 0.9 1 calc R U P A 1
C33 C 0.4494(13) 0.3734(9) 0.8686(8) 0.063(3) Uani 0.9 1 d . . P A 1
H33A H 0.551274 0.381597 0.875889 0.094 Uiso 0.9 1 calc R U P A 1
H33B H 0.426511 0.342309 0.915881 0.094 Uiso 0.9 1 calc R U P A 1
H33C H 0.387157 0.329576 0.809746 0.094 Uiso 0.9 1 calc R U P A 1
C34 C 0.0714(13) 0.3824(9) 0.9234(8) 0.054(3) Uani 0.9 1 d . . P A 1
H34C H -0.027979 0.387916 0.899072 0.064 Uiso 0.9 1 calc R U P A 1
H34D H 0.065567 0.309617 0.908918 0.064 Uiso 0.9 1 calc R U P A 1
C35 C 0.1294(13) 0.4204(9) 1.0246(8) 0.054(3) Uani 0.9 1 d . . P A 1
H35A H 0.065279 0.379852 1.050511 0.081 Uiso 0.9 1 calc R U P A 1
H35B H 0.226989 0.413736 1.049259 0.081 Uiso 0.9 1 calc R U P A 1
H35C H 0.133432 0.492044 1.039411 0.081 Uiso 0.9 1 calc R U P A 1
Sn2B Sn 0.1594(7) 0.5029(5) 0.8176(5) 0.0409(15) Uiso 0.1 1 d D . P A 2
O3B O 0.317(5) 0.430(4) 0.617(2) 0.035(5) Uiso 0.1 1 d D U P A 2
H1B H 0.363277 0.386882 0.628759 0.042 Uiso 0.1 1 d R U P A 2
O4B O 0.0439(19) 0.426(3) 0.6769(14) 0.035(5) Uiso 0.1 1 d D U P A 2
O5B O 0.1930(9) 0.6229(14) 0.9218(18) 0.035(5) Uiso 0.1 1 d D U P A 2
N3B N 0.133(2) 0.5828(19) 0.649(3) 0.035(5) Uiso 0.1 1 d D U P A 2
N4B N 0.194(8) 0.6211(19) 0.743(3) 0.035(5) Uiso 0.1 1 d D U P A 2
C9B C 0.0542(9) 0.2726(6) 0.5239(6) 0.039(2) Uani 0.1 1 d . . P A 2
H9BA H 0.005593 0.290023 0.566211 0.047 Uiso 0.1 1 calc R U P A 2
H9BB H -0.021568 0.238627 0.464582 0.047 Uiso 0.1 1 calc R U P A 2
C10B C 0.092(3) 0.443(4) 0.536(2) 0.035(5) Uiso 0.1 1 d D U P A 2
H10C H -0.010108 0.415938 0.494964 0.042 Uiso 0.1 1 calc R U P A 2
H10D H 0.136465 0.502986 0.515772 0.042 Uiso 0.1 1 calc R U P A 2
C11B C 0.0877(8) 0.4836(14) 0.628(2) 0.035(5) Uiso 0.1 1 d D U P A 2
C12B C 0.1951(4) 0.7118(9) 0.7733(13) 0.035(5) Uiso 0.1 1 d D U P A 2
H12B H 0.160899 0.746504 0.727865 0.042 Uiso 0.1 1 calc R U P A 2
C13B C 0.2392(3) 0.7707(8) 0.8636(12) 0.035(5) Uiso 0.1 1 d DG U P A 2
C14B C 0.2366(7) 0.7241(12) 0.9350(14) 0.035(5) Uiso 0.1 1 d DG U P A 2
C15B C 0.2797(10) 0.783(2) 1.0211(12) 0.035(5) Uiso 0.1 1 d DG U P A 2
H15B H 0.277904 0.751232 1.069873 0.042 Uiso 0.1 1 calc R U P A 2
C16B C 0.3254(10) 0.889(2) 1.0359(13) 0.035(5) Uiso 0.1 1 d G U P A 2
H16B H 0.354844 0.928973 1.09478 0.042 Uiso 0.1 1 calc R U P A 2
C17B C 0.3280(9) 0.9353(11) 0.9646(18) 0.035(5) Uiso 0.1 1 d G U P A 2
H17B H 0.35922 1.007425 0.974683 0.042 Uiso 0.1 1 calc R U P A 2
C18B C 0.2849(8) 0.8763(8) 0.8784(15) 0.035(5) Uiso 0.1 1 d DG U P A 2
H18B H 0.286654 0.908138 0.829677 0.042 Uiso 0.1 1 calc R U P A 2
C19B C 0.1560(10) 0.3715(6) 0.5158(6) 0.039(2) Uani 0.1 1 d . . P A 2
C32B C 0.376(4) 0.500(7) 0.869(5) 0.035(5) Uiso 0.1 1 d D U P A 2
H32A H 0.441526 0.569269 0.878906 0.042 Uiso 0.1 1 calc R U P A 2
H32B H 0.393099 0.48219 0.928814 0.042 Uiso 0.1 1 calc R U P A 2
C33B C 0.418(6) 0.427(6) 0.812(6) 0.035(5) Uiso 0.1 1 d D U P A 2
H33D H 0.519845 0.431408 0.841675 0.053 Uiso 0.1 1 calc R U P A 2
H33E H 0.356577 0.357829 0.803717 0.053 Uiso 0.1 1 calc R U P A 2
H33F H 0.405128 0.44513 0.753682 0.053 Uiso 0.1 1 calc R U P A 2
C34B C 0.036(7) 0.394(5) 0.868(4) 0.035(5) Uiso 0.1 1 d D U P A 2
H34A H -0.055174 0.410382 0.863588 0.042 Uiso 0.1 1 calc R U P A 2
H34B H 0.010449 0.326374 0.82858 0.042 Uiso 0.1 1 calc R U P A 2
C35B C 0.110(10) 0.389(8) 0.963(5) 0.035(5) Uiso 0.1 1 d D U P A 2
H35D H 0.045786 0.337475 0.979972 0.053 Uiso 0.1 1 calc R U P A 2
H35E H 0.19968 0.371517 0.967344 0.053 Uiso 0.1 1 calc R U P A 2
H35F H 0.133912 0.45571 1.002429 0.053 Uiso 0.1 1 calc R U P A 2
Sn3 Sn 0.44329(7) 0.40159(5) 0.35907(4) 0.0433(2) Uani 1 1 d . . . . .
O1 O 0.3605(7) -0.0248(5) 0.6929(5) 0.0543(18) Uani 1 1 d . . . . .
O2 O 0.0696(6) 0.1018(4) 0.5302(4) 0.0406(15) Uani 1 1 d . . . . .
O6 O 0.3567(6) 0.4178(4) 0.4665(4) 0.0451(16) Uani 1 1 d . . . . .
O7 O 0.4450(7) 0.3281(5) 0.2359(4) 0.0552(18) Uani 1 1 d . . . . .
N1 N 0.3305(9) 0.1592(6) 0.6415(5) 0.048(2) Uani 1 1 d . . . . .
N2 N 0.2717(8) 0.2382(6) 0.6106(5) 0.0454(19) Uani 1 1 d . . . . .
N5 N 0.1508(8) 0.2912(5) 0.3728(5) 0.0415(18) Uani 1 1 d . . . . .
N6 N 0.2269(8) 0.2935(6) 0.3121(5) 0.0404(18) Uani 1 1 d . . . . .
C1 C 0.4983(11) 0.0268(8) 0.7253(6) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.5947(12) -0.0236(9) 0.7687(7) 0.060(3) Uani 1 1 d . . . . .
H2A H 0.55891 -0.091212 0.774799 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7463(14) 0.0274(10) 0.8034(9) 0.090(4) Uani 1 1 d . . . . .
H3A H 0.811719 -0.006994 0.831843 0.108 Uiso 1 1 calc R U . . .
C4 C 0.7988(15) 0.1251(10) 0.7963(9) 0.092(4) Uani 1 1 d . U . . .
H4A H 0.900362 0.158004 0.819764 0.11 Uiso 1 1 calc R U . . .
C5 C 0.7055(12) 0.1765(8) 0.7554(9) 0.081(4) Uani 1 1 d . . . . .
H5A H 0.742543 0.243729 0.748869 0.098 Uiso 1 1 calc R U . . .
C6 C 0.5536(11) 0.1278(8) 0.7232(7) 0.058(3) Uani 1 1 d . . . . .
C7 C 0.4681(10) 0.1887(7) 0.6837(6) 0.048(2) Uani 1 1 d . . . . .
H7A H 0.517786 0.257991 0.68905 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1400(9) 0.1994(7) 0.5575(6) 0.036(2) Uani 1 1 d . . . . .
C20 C 0.2252(10) 0.3574(6) 0.4486(6) 0.041(2) Uani 1 1 d D . . . .
C21 C 0.1515(10) 0.2355(7) 0.2334(7) 0.044(2) Uani 1 1 d . . . . .
H21A H 0.053776 0.200012 0.22422 0.053 Uiso 1 1 calc R U . . .
C22 C 0.1982(10) 0.2188(7) 0.1591(6) 0.039(2) Uani 1 1 d . . . . .
C23 C 0.3450(10) 0.2665(7) 0.1636(6) 0.045(2) Uani 1 1 d . . . . .
C24 C 0.3811(10) 0.2414(6) 0.0873(5) 0.040(2) Uani 1 1 d . . . . .
H24A H 0.477668 0.269782 0.089634 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2809(10) 0.1770(7) 0.0095(6) 0.047(2) Uani 1 1 d . . . . .
H25A H 0.307367 0.162104 -0.041597 0.057 Uiso 1 1 calc R U . . .
C26 C 0.1379(11) 0.1332(7) 0.0063(7) 0.054(3) Uani 1 1 d . . . . .
H26A H 0.068409 0.086643 -0.046401 0.065 Uiso 1 1 calc R U . . .
C27 C 0.1007(11) 0.1576(7) 0.0778(7) 0.052(3) Uani 1 1 d . . . . .
H27A H 0.002101 0.131542 0.072449 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2510(10) -0.0441(7) 0.4827(6) 0.044(2) Uani 1 1 d . . . . .
H28A H 0.304642 -0.094241 0.496406 0.053 Uiso 1 1 calc R U . . .
H28B H 0.163468 -0.077724 0.42873 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3464(12) 0.0459(9) 0.4623(7) 0.065(3) Uani 1 1 d . . . . .
H29A H 0.365734 0.023022 0.407958 0.097 Uiso 1 1 calc R U . . .
H29B H 0.438174 0.074668 0.51287 0.097 Uiso 1 1 calc R U . . .
H29C H 0.296557 0.098032 0.452915 0.097 Uiso 1 1 calc R U . . .
C30 C 0.0710(10) -0.0142(7) 0.6842(6) 0.048(2) Uani 1 1 d . . . . .
H30A H -0.03313 -0.02469 0.651503 0.057 Uiso 1 1 calc R U . . .
H30B H 0.079945 -0.074472 0.709718 0.057 Uiso 1 1 calc R U . . .
C31 C 0.1284(12) 0.0782(8) 0.7580(7) 0.065(3) Uani 1 1 d . . . . .
H31A H 0.075994 0.068975 0.800007 0.098 Uiso 1 1 calc R U . . .
H31B H 0.11528 0.137377 0.732965 0.098 Uiso 1 1 calc R U . . .
H31C H 0.231856 0.089252 0.789727 0.098 Uiso 1 1 calc R U . . .
C36 C 0.4061(11) 0.5355(8) 0.3204(7) 0.054(3) Uani 1 1 d . . . . .
H36A H 0.443256 0.591342 0.374493 0.065 Uiso 1 1 calc R U . . .
H36B H 0.460981 0.555371 0.280595 0.065 Uiso 1 1 calc R U . . .
C37 C 0.2505(13) 0.5226(9) 0.2730(10) 0.098(5) Uani 1 1 d . . . . .
H37A H 0.237936 0.588368 0.262774 0.146 Uiso 1 1 calc R U . . .
H37B H 0.194252 0.496728 0.309684 0.146 Uiso 1 1 calc R U . . .
H37C H 0.216385 0.474054 0.215198 0.146 Uiso 1 1 calc R U . . .
C38 C 0.6171(11) 0.3556(8) 0.4322(7) 0.060(3) Uani 1 1 d D . . . .
H38A H 0.676802 0.344218 0.39531 0.072 Uiso 0.6 1 calc R U P B 1
H38B H 0.679214 0.408868 0.486801 0.072 Uiso 0.6 1 calc R U P B 1
H38C H 0.70981 0.404187 0.43695 0.072 Uiso 0.4 1 calc R U P C 2
H38D H 0.615865 0.354869 0.493567 0.072 Uiso 0.4 1 calc R U P C 2
C39 C 0.555(2) 0.2569(13) 0.4579(15) 0.083(7) Uani 0.6 1 d D . P D 1
H39A H 0.634069 0.232335 0.49038 0.125 Uiso 0.6 1 calc R U P D 1
H39B H 0.490947 0.205422 0.403439 0.125 Uiso 0.6 1 calc R U P D 1
H39C H 0.499126 0.269652 0.496323 0.125 Uiso 0.6 1 calc R U P D 1
C39B C 0.605(4) 0.2492(18) 0.385(2) 0.091(10) Uiso 0.4 1 d D . P D 2
H39D H 0.650523 0.213926 0.42911 0.136 Uiso 0.4 1 calc R U P D 2
H39E H 0.653894 0.254792 0.340759 0.136 Uiso 0.4 1 calc R U P D 2
H39F H 0.502371 0.210584 0.354058 0.136 Uiso 0.4 1 calc R U P D 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C30 2.128(9) . ?
Sn1 O1 2.129(6) . ?
Sn1 C28 2.137(9) . ?
Sn1 O2 2.206(6) . ?
Sn1 N1 2.220(8) . ?
Sn1 O2 2.645(6) 2_556 ?
Sn1 O3 2.928(6) 2_556 ?
Sn2 O5 2.085(7) . ?
Sn2 C32 2.130(11) . ?
Sn2 C34 2.139(12) . ?
Sn2 O4 2.156(7) . ?
Sn2 N4 2.190(8) . ?
O3 C9 1.478(10) . ?
O3 H1 0.85 . ?
O4 C11 1.270(11) . ?
O5 C14 1.331(11) . ?
N3 C11 1.291(12) . ?
N3 N4 1.421(10) . ?
N4 C12 1.280(12) . ?
C9 C10 1.534(13) . ?
C9 C8 1.539(12) . ?
C9 C19 1.552(11) . ?
C10 C11 1.524(13) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C12 C13 1.457(14) . ?
C12 H12A 0.95 . ?
C13 C18 1.387(13) . ?
C13 C14 1.432(14) . ?
C14 C15 1.405(14) . ?
C15 C16 1.383(15) . ?
C15 H15A 0.95 . ?
C16 C17 1.391(15) . ?
C16 H16A 0.95 . ?
C17 C18 1.355(14) . ?
C17 H17A 0.95 . ?
C18 H18A 0.95 . ?
C19 C20 1.471(12) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C32 C33 1.523(15) . ?
C32 H32C 0.99 . ?
C32 H32D 0.99 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C35 1.517(16) . ?
C34 H34C 0.99 . ?
C34 H34D 0.99 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
Sn2B O5B 2.082(17) . ?
Sn2B C32B 2.12(2) . ?
Sn2B C34B 2.12(2) . ?
Sn2B N4B 2.17(2) . ?
Sn2B O4B 2.181(19) . ?
O3B C19B 1.83(4) . ?
O3B H1B 0.85 . ?
O4B C11B 1.292(19) . ?
O5B C14B 1.333(17) . ?
N3B C11B 1.303(19) . ?
N3B N4B 1.41(2) . ?
N4B C12B 1.28(2) . ?
C9B C8 1.539(12) . ?
C9B C19B 1.552(11) . ?
C9B H9BA 0.9901 . ?
C9B H9BB 0.99 . ?
C10B C19B 1.36(4) . ?
C10B C11B 1.53(2) . ?
C10B H10C 0.99 . ?
C10B H10D 0.99 . ?
C12B C13B 1.445(14) . ?
C12B H12B 0.95 . ?
C13B C14B 1.39 . ?
C13B C18B 1.39 . ?
C14B C15B 1.39 . ?
C15B C16B 1.39 . ?
C15B H15B 0.95 . ?
C16B C17B 1.39 . ?
C16B H16B 0.95 . ?
C17B C18B 1.39 . ?
C17B H17B 0.95 . ?
C18B H18B 0.95 . ?
C19B C20 1.471(12) . ?
C32B C33B 1.50(2) . ?
C32B H32A 0.99 . ?
C32B H32B 0.99 . ?
C33B H33D 0.98 . ?
C33B H33E 0.98 . ?
C33B H33F 0.98 . ?
C34B C35B 1.50(2) . ?
C34B H34A 0.99 . ?
C34B H34B 0.99 . ?
C35B H35D 0.98 . ?
C35B H35E 0.98 . ?
C35B H35F 0.98 . ?
Sn3 C38 2.092(10) . ?
Sn3 O7 2.108(6) . ?
Sn3 C36 2.117(10) . ?
Sn3 O6 2.169(6) . ?
Sn3 N6 2.178(8) . ?
O1 C1 1.309(11) . ?
O2 C8 1.313(10) . ?
O6 C20 1.315(10) . ?
O7 C23 1.307(10) . ?
N1 C7 1.285(11) . ?
N1 N2 1.443(10) . ?
N2 C8 1.280(10) . ?
N5 C20 1.305(11) . ?
N5 N6 1.413(10) . ?
N6 C21 1.294(11) . ?
C1 C6 1.388(14) . ?
C1 C2 1.406(13) . ?
C2 C3 1.423(16) . ?
C2 H2A 0.95 . ?
C3 C4 1.365(17) . ?
C3 H3A 0.95 . ?
C4 C5 1.382(16) . ?
C4 H4A 0.95 . ?
C5 C6 1.420(14) . ?
C5 H5A 0.95 . ?
C6 C7 1.425(13) . ?
C7 H7A 0.95 . ?
C21 C22 1.423(13) . ?
C21 H21A 0.95 . ?
C22 C27 1.385(12) . ?
C22 C23 1.451(13) . ?
C23 C24 1.405(12) . ?
C24 C25 1.373(12) . ?
C24 H24A 0.95 . ?
C25 C26 1.412(13) . ?
C25 H25A 0.95 . ?
C26 C27 1.340(13) . ?
C26 H26A 0.95 . ?
C27 H27A 0.95 . ?
C28 C29 1.523(13) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.486(13) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C36 C37 1.483(14) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C39B 1.528(18) . ?
C38 C39 1.528(16) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C38 H38C 0.99 . ?
C38 H38D 0.99 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C39B H39D 0.98 . ?
C39B H39E 0.98 . ?
C39B H39F 0.98 . ?

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
C30 Sn1 O1 87.3(3) . . ?
C30 Sn1 C28 158.3(4) . . ?
O1 Sn1 C28 95.8(3) . . ?
C30 Sn1 O2 92.0(3) . . ?
O1 Sn1 O2 151.3(2) . . ?
C28 Sn1 O2 95.4(3) . . ?
C30 Sn1 N1 103.4(3) . . ?
O1 Sn1 N1 81.5(3) . . ?
C28 Sn1 N1 98.3(3) . . ?
O2 Sn1 N1 70.7(3) . . ?
C30 Sn1 O2 84.3(3) . 2_556 ?
O1 Sn1 O2 140.5(2) . 2_556 ?
C28 Sn1 O2 79.7(3) . 2_556 ?
O2 Sn1 O2 67.7(2) . 2_556 ?
N1 Sn1 O2 137.9(2) . 2_556 ?
C30 Sn1 O3 76.2(3) . 2_556 ?
O1 Sn1 O3 83.3(2) . 2_556 ?
C28 Sn1 O3 82.8(3) . 2_556 ?
O2 Sn1 O3 124.35(19) . 2_556 ?
N1 Sn1 O3 164.8(2) . 2_556 ?
O2 Sn1 O3 57.23(17) 2_556 2_556 ?
O5 Sn2 C32 102.8(4) . . ?
O5 Sn2 C34 92.2(4) . . ?
C32 Sn2 C34 128.3(5) . . ?
O5 Sn2 O4 152.2(3) . . ?
C32 Sn2 O4 96.4(3) . . ?
C34 Sn2 O4 91.5(4) . . ?
O5 Sn2 N4 82.5(3) . . ?
C32 Sn2 N4 105.0(4) . . ?
C34 Sn2 N4 126.1(4) . . ?
O4 Sn2 N4 73.1(3) . . ?
C9 O3 H1 108.7 . . ?
C11 O4 Sn2 114.2(6) . . ?
C14 O5 Sn2 130.1(6) . . ?
C11 N3 N4 111.9(8) . . ?
C12 N4 N3 117.5(8) . . ?
C12 N4 Sn2 128.0(7) . . ?
N3 N4 Sn2 114.4(6) . . ?
O3 C9 C10 102.6(7) . . ?
O3 C9 C8 108.5(7) . . ?
C10 C9 C8 114.1(7) . . ?
O3 C9 C19 110.2(7) . . ?
C10 C9 C19 110.1(7) . . ?
C8 C9 C19 110.9(7) . . ?
C11 C10 C9 115.9(8) . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
O4 C11 N3 126.2(10) . . ?
O4 C11 C10 119.2(9) . . ?
N3 C11 C10 114.7(9) . . ?
N4 C12 C13 125.6(9) . . ?
N4 C12 H12A 117.2 . . ?
C13 C12 H12A 117.2 . . ?
C18 C13 C14 119.2(9) . . ?
C18 C13 C12 117.8(9) . . ?
C14 C13 C12 122.9(9) . . ?
O5 C14 C15 119.4(10) . . ?
O5 C14 C13 123.3(9) . . ?
C15 C14 C13 117.3(10) . . ?
C16 C15 C14 121.2(11) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C15 C16 C17 120.4(10) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C18 C17 C16 119.4(10) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C13 122.4(10) . . ?
C17 C18 H18A 118.8 . . ?
C13 C18 H18A 118.8 . . ?
C20 C19 C9 115.1(7) . . ?
C20 C19 H19A 108.5 . . ?
C9 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C9 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C33 C32 Sn2 111.8(8) . . ?
C33 C32 H32C 109.3 . . ?
Sn2 C32 H32C 109.3 . . ?
C33 C32 H32D 109.3 . . ?
Sn2 C32 H32D 109.3 . . ?
H32C C32 H32D 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 Sn2 112.6(7) . . ?
C35 C34 H34C 109.1 . . ?
Sn2 C34 H34C 109.1 . . ?
C35 C34 H34D 109.1 . . ?
Sn2 C34 H34D 109.1 . . ?
H34C C34 H34D 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5B Sn2B C32B 92.5(18) . . ?
O5B Sn2B C34B 93(2) . . ?
C32B Sn2B C34B 107(4) . . ?
O5B Sn2B N4B 84.6(12) . . ?
C32B Sn2B N4B 98(4) . . ?
C34B Sn2B N4B 155(3) . . ?
O5B Sn2B O4B 147.5(12) . . ?
C32B Sn2B O4B 114.9(19) . . ?
C34B Sn2B O4B 95(2) . . ?
N4B Sn2B O4B 75.0(15) . . ?
C19B O3B H1B 109.6 . . ?
C11B O4B Sn2B 109(2) . . ?
C14B O5B Sn2B 135(2) . . ?
C11B N3B N4B 112(3) . . ?
C12B N4B N3B 118(3) . . ?
C12B N4B Sn2B 121(2) . . ?
N3B N4B Sn2B 113(3) . . ?
C8 C9B C19B 110.9(7) . . ?
C8 C9B H9BA 109.5 . . ?
C19B C9B H9BA 109.5 . . ?
C8 C9B H9BB 109.5 . . ?
C19B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 108.1 . . ?
C19B C10B C11B 127(3) . . ?
C19B C10B H10C 105.6 . . ?
C11B C10B H10C 105.6 . . ?
C19B C10B H10D 105.6 . . ?
C11B C10B H10D 105.6 . . ?
H10C C10B H10D 106.1 . . ?
O4B C11B N3B 125(4) . . ?
O4B C11B C10B 124(3) . . ?
N3B C11B C10B 112(3) . . ?
N4B C12B C13B 132(2) . . ?
N4B C12B H12B 114.1 . . ?
C13B C12B H12B 114.1 . . ?
C14B C13B C18B 120 . . ?
C14B C13B C12B 121.5(10) . . ?
C18B C13B C12B 118.5(10) . . ?
O5B C14B C15B 119.3(18) . . ?
O5B C14B C13B 120.7(18) . . ?
C15B C14B C13B 120 . . ?
C14B C15B C16B 120 . . ?
C14B C15B H15B 120 . . ?
C16B C15B H15B 120 . . ?
C17B C16B C15B 120 . . ?
C17B C16B H16B 120 . . ?
C15B C16B H16B 120 . . ?
C16B C17B C18B 120 . . ?
C16B C17B H17B 120 . . ?
C18B C17B H17B 120 . . ?
C17B C18B C13B 120 . . ?
C17B C18B H18B 120 . . ?
C13B C18B H18B 120 . . ?
C10B C19B C20 131(2) . . ?
C10B C19B C9B 102(2) . . ?
C20 C19B C9B 115.1(7) . . ?
C10B C19B O3B 92.0(18) . . ?
C20 C19B O3B 100.1(15) . . ?
C9B C19B O3B 113.1(17) . . ?
C33B C32B Sn2B 116(2) . . ?
C33B C32B H32A 108.4 . . ?
Sn2B C32B H32A 108.4 . . ?
C33B C32B H32B 108.4 . . ?
Sn2B C32B H32B 108.4 . . ?
H32A C32B H32B 107.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C35B C34B Sn2B 115(2) . . ?
C35B C34B H34A 108.5 . . ?
Sn2B C34B H34A 108.5 . . ?
C35B C34B H34B 108.5 . . ?
Sn2B C34B H34B 108.5 . . ?
H34A C34B H34B 107.5 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C38 Sn3 O7 92.0(4) . . ?
C38 Sn3 C36 138.2(4) . . ?
O7 Sn3 C36 97.8(3) . . ?
C38 Sn3 O6 95.1(4) . . ?
O7 Sn3 O6 154.1(2) . . ?
C36 Sn3 O6 93.4(3) . . ?
C38 Sn3 N6 118.0(4) . . ?
O7 Sn3 N6 82.0(3) . . ?
C36 Sn3 N6 103.6(3) . . ?
O6 Sn3 N6 72.7(2) . . ?
C38 Sn3 O3B 78.1(9) . 2_666 ?
O7 Sn3 O3B 93.9(8) . 2_666 ?
C36 Sn3 O3B 60.9(9) . 2_666 ?
O6 Sn3 O3B 111.9(8) . 2_666 ?
N6 Sn3 O3B 163.4(8) . 2_666 ?
C1 O1 Sn1 129.9(6) . . ?
C8 O2 Sn1 115.5(5) . . ?
C20 O6 Sn3 114.9(5) . . ?
C23 O7 Sn3 134.1(6) . . ?
C7 N1 N2 114.5(7) . . ?
C7 N1 Sn1 127.0(7) . . ?
N2 N1 Sn1 117.7(5) . . ?
C8 N2 N1 110.2(7) . . ?
C20 N5 N6 112.3(7) . . ?
C21 N6 N5 114.0(8) . . ?
C21 N6 Sn3 129.3(7) . . ?
N5 N6 Sn3 116.5(5) . . ?
O1 C1 C6 124.6(9) . . ?
O1 C1 C2 116.7(9) . . ?
C6 C1 C2 118.6(10) . . ?
C1 C2 C3 119.5(10) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 120.8(11) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.5(12) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 119.3(11) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C1 C6 C5 121.0(10) . . ?
C1 C6 C7 124.5(10) . . ?
C5 C6 C7 114.3(10) . . ?
N1 C7 C6 126.4(9) . . ?
N1 C7 H7A 116.8 . . ?
C6 C7 H7A 116.8 . . ?
N2 C8 O2 125.7(8) . . ?
N2 C8 C9 117.9(8) . . ?
O2 C8 C9 116.4(7) . . ?
N2 C8 C9B 117.9(8) . . ?
O2 C8 C9B 116.4(7) . . ?
N5 C20 O6 123.6(8) . . ?
N5 C20 C19 119.0(8) . . ?
O6 C20 C19 117.2(8) . . ?
N5 C20 C19B 119.0(8) . . ?
O6 C20 C19B 117.2(8) . . ?
N6 C21 C22 127.4(9) . . ?
N6 C21 H21A 116.3 . . ?
C22 C21 H21A 116.3 . . ?
C27 C22 C21 119.8(9) . . ?
C27 C22 C23 117.7(9) . . ?
C21 C22 C23 122.5(8) . . ?
O7 C23 C24 119.2(8) . . ?
O7 C23 C22 123.0(9) . . ?
C24 C23 C22 117.7(8) . . ?
C25 C24 C23 121.9(9) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C26 119.2(9) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
C27 C26 C25 119.8(9) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C22 123.5(10) . . ?
C26 C27 H27A 118.3 . . ?
C22 C27 H27A 118.3 . . ?
C29 C28 Sn1 112.5(7) . . ?
C29 C28 H28A 109.1 . . ?
Sn1 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
Sn1 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Sn1 111.0(6) . . ?
C31 C30 H30A 109.4 . . ?
Sn1 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
Sn1 C30 H30B 109.4 . . ?
H30A C30 H30B 108 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C36 Sn3 112.7(7) . . ?
C37 C36 H36A 109 . . ?
Sn3 C36 H36A 109 . . ?
C37 C36 H36B 109 . . ?
Sn3 C36 H36B 109 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39B C38 Sn3 109.4(14) . . ?
C39 C38 Sn3 107.8(10) . . ?
C39 C38 H38A 110.1 . . ?
Sn3 C38 H38A 110.1 . . ?
C39 C38 H38B 110.1 . . ?
Sn3 C38 H38B 110.1 . . ?
H38A C38 H38B 108.5 . . ?
C39B C38 H38C 109.8 . . ?
Sn3 C38 H38C 109.8 . . ?
C39B C38 H38D 109.8 . . ?
Sn3 C38 H38D 109.8 . . ?
H38C C38 H38D 108.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C39B H39D 109.5 . . ?
C38 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 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
_geom_hbond_publ_flag
O3 H1 N5 0.85 2.02 2.656(10) 130.5 . yes
O3B H1B N2 0.85 1.99 2.57(5) 124.6 . yes

####################################################################### 
# 
# 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_1048R
_database_code_depnum_ccdc_archive 'CCDC 2529794'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2026-02-09 deposited with the CCDC.	2026-05-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H35 N5 O4 Sn2'
_chemical_formula_sum            'C26 H35 N5 O4 Sn2'
_chemical_formula_weight         718.97

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      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                   8.7660(3)
_cell_length_b                   12.7799(4)
_cell_length_c                   13.1154(4)
_cell_angle_alpha                108.9160(10)
_cell_angle_beta                 92.9070(10)
_cell_angle_gamma                96.7980(10)
_cell_volume                     1373.96(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_max      32.12
_cell_measurement_theta_min      2.70
_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             716
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 1.00 0.00 0.0790
1.00 -2.00 1.00 0.1350
-1.00 -1.00 1.00 0.1170
1.00 1.00 -1.00 0.0850
1.00 1.00 0.00 0.0890
-1.00 0.00 -1.00 0.1080
-1.00 0.00 2.00 0.0330
-2.00 -2.00 -1.00 0.1530
0.00 -1.00 2.00 0.0740
0.00 1.00 -2.00 0.1100
0.00 1.00 2.00 0.0400
0.00 -1.00 -2.00 0.1280
1.00 -1.00 -2.00 0.1010
-1.00 1.00 2.00 0.0430
2.00 -1.00 -2.00 0.0900
0.00 -1.00 0.00 0.1840
0.00 -1.00 1.00 0.1310
0.00 1.00 -1.00 0.1200
0.00 1.00 0.00 0.0910
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.859
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.731
_exptl_absorpt_correction_T_max  0.2694
_exptl_absorpt_correction_T_min  0.2061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)
was used for absorption correction.
wR2(int) was 0.0888 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.7650.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_source_power             1.5
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            90514
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.936
_diffrn_reflns_theta_max         33.239
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10535
_reflns_number_gt                6874
_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       'APEX3 (Bruker, 2020)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2020)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2020)'
_computing_structure_solution    
'SHELXT 2014/5 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL 2018/3 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_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)+(0.0291P)²+8.0608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         10535
_refine_ls_number_parameters     342
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.69475(4) 0.58940(3) -0.01908(3) 0.02873(9) Uani 1 1 d . . . . .
Sn2 Sn 0.59669(5) 0.89071(3) 0.56946(3) 0.04319(11) Uani 1 1 d . . . . .
O1 O 0.9079(4) 0.6726(3) -0.0448(3) 0.0357(8) Uani 1 1 d . . . . .
O2 O 0.4798(4) 0.5941(3) 0.0662(3) 0.0343(8) Uani 1 1 d . . . . .
O3 O 0.4477(5) 0.8941(3) 0.4308(3) 0.0469(10) Uani 1 1 d . . . . .
O4 O 0.7112(6) 0.8084(4) 0.6596(3) 0.0519(11) Uani 1 1 d . . . . .
N1 N 0.5450(5) 0.7843(4) 0.1477(4) 0.0319(9) Uani 1 1 d . . . . .
N2 N 0.6821(4) 0.7653(3) 0.0973(3) 0.0287(8) Uani 1 1 d . . . . .
N4 N 0.4307(5) 0.7019(4) 0.3640(4) 0.0350(9) Uani 1 1 d . . . . .
N5 N 0.5343(5) 0.7175(4) 0.4560(4) 0.0331(9) Uani 1 1 d . . . . .
C1 C 0.9866(5) 0.7733(4) -0.0007(4) 0.0297(10) Uani 1 1 d . . . . .
C2 C 1.1291(6) 0.7965(4) -0.0376(5) 0.0371(12) Uani 1 1 d . . . . .
H2 H 1.163429 0.740664 -0.095675 0.045 Uiso 1 1 calc R U . . .
C3 C 1.2223(7) 0.8993(5) 0.0083(6) 0.0497(16) Uani 1 1 d . . . . .
H3 H 1.319795 0.912025 -0.017310 0.060 Uiso 1 1 calc R U . . .
C4 C 1.1726(7) 0.9838(5) 0.0921(7) 0.0591(19) Uani 1 1 d . . . . .
H4 H 1.235947 1.053969 0.123860 0.071 Uiso 1 1 calc R U . . .
C5 C 1.0311(7) 0.9642(5) 0.1281(6) 0.0483(15) Uani 1 1 d . . . . .
H5 H 0.997168 1.021757 0.184733 0.058 Uiso 1 1 calc R U . . .
C6 C 0.9347(6) 0.8605(4) 0.0829(5) 0.0342(11) Uani 1 1 d . . . . .
C7 C 0.7852(5) 0.8527(4) 0.1231(4) 0.0305(10) Uani 1 1 d . . . . .
H7 H 0.759942 0.918822 0.174010 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4516(5) 0.6903(4) 0.1245(4) 0.0304(10) Uani 1 1 d . . . . .
C9 C 0.2924(6) 0.6950(5) 0.1649(5) 0.0412(13) Uani 1 1 d D . . . .
H9 H 0.224806 0.707211 0.107244 0.049 Uiso 0.707(7) 1 calc R U P A 1
H9A H 0.218646 0.699285 0.107146 0.049 Uiso 0.293(7) 1 calc R U P A 2
H9B H 0.258660 0.624932 0.179526 0.049 Uiso 0.293(7) 1 calc R U P A 2
N3 N 0.2316(7) 0.5753(5) 0.1661(5) 0.0335(12) Uani 0.707(7) 1 d D . P A 1
H3A H 0.126723 0.567994 0.162568 0.040 Uiso 0.707(7) 1 calc R U P A 1
H3B H 0.265487 0.570921 0.231120 0.040 Uiso 0.707(7) 1 calc R U P A 1
C10 C 0.2868(7) 0.7932(5) 0.2665(5) 0.0459(14) Uani 1 1 d D . . . .
H10A H 0.180268 0.790093 0.288222 0.055 Uiso 0.707(7) 1 calc R U P A 1
H10B H 0.311104 0.863115 0.249670 0.055 Uiso 0.707(7) 1 calc R U P A 1
H10 H 0.180317 0.783753 0.289294 0.055 Uiso 0.293(7) 1 calc R U P A 2
N3A N 0.3226(16) 0.9218(10) 0.2688(12) 0.0335(12) Uani 0.293(7) 1 d D . P A 2
H3C H 0.236201 0.932953 0.234571 0.040 Uiso 0.293(7) 1 calc R U P A 2
H3D H 0.397460 0.920940 0.223055 0.040 Uiso 0.293(7) 1 calc R U P A 2
C11 C 0.3970(6) 0.7975(5) 0.3615(5) 0.0361(11) Uani 1 1 d . . . . .
C12 C 0.5888(6) 0.6285(4) 0.4585(4) 0.0359(11) Uani 1 1 d . . . . .
H12 H 0.550706 0.561304 0.401227 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7008(6) 0.6203(5) 0.5388(4) 0.0368(11) Uani 1 1 d . . . . .
C14 C 0.7547(7) 0.5172(5) 0.5194(5) 0.0448(13) Uani 1 1 d . . . . .
H14 H 0.713630 0.456518 0.456394 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8658(8) 0.5016(6) 0.5893(6) 0.0517(15) Uani 1 1 d . . . . .
H15 H 0.899017 0.430706 0.576162 0.062 Uiso 1 1 calc R U . . .
C16 C 0.9283(7) 0.5926(6) 0.6797(5) 0.0507(15) Uani 1 1 d . . . . .
H16 H 1.007605 0.584077 0.727333 0.061 Uiso 1 1 calc R U . . .
C17 C 0.8767(7) 0.6941(6) 0.7008(5) 0.0466(14) Uani 1 1 d . . . . .
H17 H 0.920730 0.754414 0.763234 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7618(7) 0.7110(5) 0.6332(5) 0.0420(13) Uani 1 1 d . . . . .
C19 C 0.8055(6) 0.5250(4) 0.0913(4) 0.0356(11) Uani 1 1 d . . . . .
H19A H 0.741189 0.456085 0.091760 0.043 Uiso 1 1 calc R U . . .
H19B H 0.905975 0.504826 0.066102 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8324(7) 0.6084(5) 0.2067(5) 0.0440(13) Uani 1 1 d . . . . .
H20A H 0.879868 0.573931 0.254675 0.066 Uiso 1 1 calc R U . . .
H20B H 0.733498 0.629696 0.231735 0.066 Uiso 1 1 calc R U . . .
H20C H 0.901120 0.675105 0.207561 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5756(7) 0.6032(6) -0.1589(5) 0.0467(15) Uani 1 1 d . . . . .
H21A H 0.644068 0.588599 -0.218202 0.056 Uiso 1 1 calc R U . . .
H21B H 0.484001 0.544770 -0.182364 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5236(9) 0.7161(6) -0.1412(6) 0.063(2) Uani 1 1 d . . . . .
H22A H 0.472290 0.717144 -0.208911 0.095 Uiso 1 1 calc R U . . .
H22B H 0.613407 0.774562 -0.117894 0.095 Uiso 1 1 calc R U . . .
H22C H 0.451305 0.729625 -0.085205 0.095 Uiso 1 1 calc R U . . .
C23 C 0.8032(8) 0.9443(5) 0.5117(6) 0.0563(18) Uani 1 1 d . . . . .
H23A H 0.791353 1.012434 0.493496 0.068 Uiso 1 1 calc R U . . .
H23B H 0.889175 0.963426 0.569458 0.068 Uiso 1 1 calc R U . . .
C24 C 0.8418(9) 0.8550(6) 0.4129(7) 0.070(2) Uani 1 1 d . . . . .
H24A H 0.929674 0.885415 0.382787 0.106 Uiso 1 1 calc R U . . .
H24B H 0.752396 0.829987 0.358624 0.106 Uiso 1 1 calc R U . . .
H24C H 0.868444 0.791586 0.433208 0.106 Uiso 1 1 calc R U . . .
C25 C 0.4226(9) 0.9194(5) 0.6752(6) 0.062(2) Uani 1 1 d . . . . .
H25A H 0.467136 0.927848 0.748846 0.074 Uiso 1 1 calc R U . . .
H25B H 0.385959 0.990622 0.678314 0.074 Uiso 1 1 calc R U . . .
C26 C 0.2870(9) 0.8281(6) 0.6433(8) 0.077(3) Uani 1 1 d . . . . .
H26A H 0.209373 0.847770 0.694936 0.116 Uiso 1 1 calc R U . . .
H26B H 0.321096 0.757939 0.643740 0.116 Uiso 1 1 calc R U . . .
H26C H 0.241897 0.819082 0.570553 0.116 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C19 2.130(5) . ?
Sn1 C21 2.131(5) . ?
Sn1 O1 2.136(3) . ?
Sn1 O2 2.236(3) . ?
Sn1 N2 2.290(4) . ?
Sn1 O2 2.517(3) 2_665 ?
Sn1 N3 2.527(6) 2_665 ?
Sn2 C25 2.099(6) . ?
Sn2 O4 2.109(4) . ?
Sn2 C23 2.122(6) . ?
Sn2 O3 2.200(5) . ?
Sn2 N5 2.216(4) . ?
Sn2 N3A 2.625(13) 2_676 ?
Sn2 O3 2.824(4) 2_676 ?
O1 C1 1.316(6) . ?
O2 C8 1.280(6) . ?
O3 C11 1.284(7) . ?
O4 C18 1.316(7) . ?
N1 C8 1.307(6) . ?
N1 N2 1.410(6) . ?
N2 C7 1.290(6) . ?
N4 C11 1.301(7) . ?
N4 N5 1.417(6) . ?
N5 C12 1.294(7) . ?
C1 C2 1.396(7) . ?
C1 C6 1.425(7) . ?
C2 C3 1.392(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.443(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.519(7) . ?
C9 C10 1.513(9) . ?
C9 N3 1.564(8) . ?
C9 H9 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
C10 C11 1.520(8) . ?
C10 N3A 1.627(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10 1.0000 . ?
N3A H3C 0.9100 . ?
N3A H3D 0.9100 . ?
C12 C13 1.441(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(8) . ?
C13 C18 1.421(8) . ?
C14 C15 1.379(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(8) . ?
C17 H17 0.9500 . ?
C19 C20 1.530(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.515(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.507(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.501(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
C19 Sn1 C21 163.0(2) . . ?
C19 Sn1 O1 92.53(18) . . ?
C21 Sn1 O1 93.09(19) . . ?
C19 Sn1 O2 91.15(18) . . ?
C21 Sn1 O2 92.04(19) . . ?
O1 Sn1 O2 149.78(14) . . ?
C19 Sn1 N2 98.62(18) . . ?
C21 Sn1 N2 98.1(2) . . ?
O1 Sn1 N2 81.09(14) . . ?
O2 Sn1 N2 68.70(13) . . ?
C19 Sn1 O2 81.98(17) . 2_665 ?
C21 Sn1 O2 84.36(18) . 2_665 ?
O1 Sn1 O2 145.74(13) . 2_665 ?
O2 Sn1 O2 64.44(15) . 2_665 ?
N2 Sn1 O2 133.14(13) . 2_665 ?
C19 Sn1 N3 85.8(2) . 2_665 ?
C21 Sn1 N3 78.9(2) . 2_665 ?
O1 Sn1 N3 83.28(16) . 2_665 ?
O2 Sn1 N3 126.92(16) . 2_665 ?
N2 Sn1 N3 163.91(16) . 2_665 ?
O2 Sn1 N3 62.66(15) 2_665 2_665 ?
C25 Sn2 O4 92.0(3) . . ?
C25 Sn2 C23 151.7(3) . . ?
O4 Sn2 C23 93.1(3) . . ?
C25 Sn2 O3 93.7(3) . . ?
O4 Sn2 O3 153.21(16) . . ?
C23 Sn2 O3 94.0(3) . . ?
C25 Sn2 N5 106.5(2) . . ?
O4 Sn2 N5 81.84(16) . . ?
C23 Sn2 N5 101.7(2) . . ?
O3 Sn2 N5 71.43(15) . . ?
C25 Sn2 N3A 69.5(4) . 2_676 ?
O4 Sn2 N3A 88.4(3) . 2_676 ?
C23 Sn2 N3A 82.9(4) . 2_676 ?
O3 Sn2 N3A 118.1(3) . 2_676 ?
N5 Sn2 N3A 169.4(3) . 2_676 ?
C25 Sn2 O3 81.25(19) . 2_676 ?
O4 Sn2 O3 142.02(15) . 2_676 ?
C23 Sn2 O3 77.6(2) . 2_676 ?
O3 Sn2 O3 64.77(16) . 2_676 ?
N5 Sn2 O3 135.96(15) . 2_676 ?
C1 O1 Sn1 135.0(3) . . ?
C8 O2 Sn1 116.9(3) . . ?
C8 O2 Sn1 127.1(3) . 2_665 ?
Sn1 O2 Sn1 115.56(15) . 2_665 ?
C11 O3 Sn2 114.6(4) . . ?
C18 O4 Sn2 133.1(4) . . ?
C8 N1 N2 110.1(4) . . ?
C7 N2 N1 113.8(4) . . ?
C7 N2 Sn1 128.4(3) . . ?
N1 N2 Sn1 117.8(3) . . ?
C11 N4 N5 110.5(4) . . ?
C12 N5 N4 114.8(4) . . ?
C12 N5 Sn2 128.1(4) . . ?
N4 N5 Sn2 116.9(3) . . ?
O1 C1 C2 118.5(5) . . ?
O1 C1 C6 123.7(4) . . ?
C2 C1 C6 117.8(4) . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 120.1(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.7(6) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.3(5) . . ?
C5 C6 C7 116.3(5) . . ?
C1 C6 C7 124.4(4) . . ?
N2 C7 C6 126.8(5) . . ?
N2 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
O2 C8 N1 125.7(4) . . ?
O2 C8 C9 116.3(5) . . ?
N1 C8 C9 117.9(5) . . ?
C10 C9 C8 113.4(5) . . ?
C10 C9 N3 118.0(5) . . ?
C8 C9 N3 106.9(5) . . ?
C10 C9 H9 105.9 . . ?
C8 C9 H9 105.9 . . ?
N3 C9 H9 105.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 N3 Sn1 117.6(4) . 2_665 ?
C9 N3 H3A 107.9 . . ?
Sn1 N3 H3A 107.9 2_665 . ?
C9 N3 H3B 107.9 . . ?
Sn1 N3 H3B 107.9 2_665 . ?
H3A N3 H3B 107.2 . . ?
C9 C10 C11 114.3(5) . . ?
C9 C10 N3A 122.1(7) . . ?
C11 C10 N3A 100.3(7) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C9 C10 H10 106.3 . . ?
C11 C10 H10 106.3 . . ?
N3A C10 H10 106.3 . . ?
C10 N3A Sn2 131.2(8) . 2_676 ?
C10 N3A H3C 104.5 . . ?
Sn2 N3A H3C 104.5 2_676 . ?
C10 N3A H3D 104.5 . . ?
Sn2 N3A H3D 104.5 2_676 . ?
H3C N3A H3D 105.6 . . ?
O3 C11 N4 126.5(5) . . ?
O3 C11 C10 117.4(5) . . ?
N4 C11 C10 116.1(5) . . ?
N5 C12 C13 127.1(5) . . ?
N5 C12 H12 116.5 . . ?
C13 C12 H12 116.5 . . ?
C14 C13 C18 119.2(5) . . ?
C14 C13 C12 117.1(5) . . ?
C18 C13 C12 123.7(5) . . ?
C15 C14 C13 121.7(6) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 118.4(6) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C17 C16 C15 120.9(6) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 121.8(6) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
O4 C18 C17 119.5(6) . . ?
O4 C18 C13 122.5(5) . . ?
C17 C18 C13 118.0(6) . . ?
C20 C19 Sn1 112.7(4) . . ?
C20 C19 H19A 109.1 . . ?
Sn1 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
Sn1 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Sn1 113.9(4) . . ?
C22 C21 H21A 108.8 . . ?
Sn1 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
Sn1 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Sn2 111.4(4) . . ?
C24 C23 H23A 109.3 . . ?
Sn2 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
Sn2 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Sn2 113.8(5) . . ?
C26 C25 H25A 108.8 . . ?
Sn2 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
Sn2 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
C8 N1 N2 C7 -174.9(4) . . . . ?
C8 N1 N2 Sn1 5.9(5) . . . . ?
C11 N4 N5 C12 -172.2(5) . . . . ?
C11 N4 N5 Sn2 3.2(5) . . . . ?
Sn1 O1 C1 C2 177.5(4) . . . . ?
Sn1 O1 C1 C6 -2.6(8) . . . . ?
O1 C1 C2 C3 -177.1(5) . . . . ?
C6 C1 C2 C3 3.0(8) . . . . ?
C1 C2 C3 C4 -1.6(10) . . . . ?
C2 C3 C4 C5 -0.2(11) . . . . ?
C3 C4 C5 C6 0.3(11) . . . . ?
C4 C5 C6 C1 1.2(9) . . . . ?
C4 C5 C6 C7 -176.4(6) . . . . ?
O1 C1 C6 C5 177.3(5) . . . . ?
C2 C1 C6 C5 -2.8(8) . . . . ?
O1 C1 C6 C7 -5.4(8) . . . . ?
C2 C1 C6 C7 174.5(5) . . . . ?
N1 N2 C7 C6 -178.2(5) . . . . ?
Sn1 N2 C7 C6 0.9(8) . . . . ?
C5 C6 C7 N2 -176.6(5) . . . . ?
C1 C6 C7 N2 6.0(9) . . . . ?
Sn1 O2 C8 N1 -7.8(6) . . . . ?
Sn1 O2 C8 N1 179.8(4) 2_665 . . . ?
Sn1 O2 C8 C9 169.1(3) . . . . ?
Sn1 O2 C8 C9 -3.3(6) 2_665 . . . ?
N2 N1 C8 O2 1.2(7) . . . . ?
N2 N1 C8 C9 -175.6(4) . . . . ?
O2 C8 C9 C10 155.8(5) . . . . ?
N1 C8 C9 C10 -27.1(7) . . . . ?
O2 C8 C9 N3 24.0(6) . . . . ?
N1 C8 C9 N3 -158.9(5) . . . . ?
C10 C9 N3 Sn1 -163.9(4) . . . 2_665 ?
C8 C9 N3 Sn1 -34.8(5) . . . 2_665 ?
C8 C9 C10 C11 -57.8(6) . . . . ?
N3 C9 C10 C11 68.3(6) . . . . ?
C8 C9 C10 N3A 63.2(9) . . . . ?
C9 C10 N3A Sn2 -159.8(7) . . . 2_676 ?
C11 C10 N3A Sn2 -32.3(11) . . . 2_676 ?
Sn2 O3 C11 N4 -3.2(7) . . . . ?
Sn2 O3 C11 C10 177.0(4) . . . . ?
N5 N4 C11 O3 0.0(7) . . . . ?
N5 N4 C11 C10 179.8(4) . . . . ?
C9 C10 C11 O3 151.4(5) . . . . ?
N3A C10 C11 O3 19.0(8) . . . . ?
C9 C10 C11 N4 -28.4(7) . . . . ?
N3A C10 C11 N4 -160.9(7) . . . . ?
N4 N5 C12 C13 177.0(5) . . . . ?
Sn2 N5 C12 C13 2.1(8) . . . . ?
N5 C12 C13 C14 -173.7(5) . . . . ?
N5 C12 C13 C18 4.2(9) . . . . ?
C18 C13 C14 C15 -0.2(9) . . . . ?
C12 C13 C14 C15 177.8(5) . . . . ?
C13 C14 C15 C16 -1.9(9) . . . . ?
C14 C15 C16 C17 2.3(9) . . . . ?
C15 C16 C17 C18 -0.5(9) . . . . ?
Sn2 O4 C18 C17 158.4(4) . . . . ?
Sn2 O4 C18 C13 -23.2(9) . . . . ?
C16 C17 C18 O4 176.9(6) . . . . ?
C16 C17 C18 C13 -1.7(9) . . . . ?
C14 C13 C18 O4 -176.5(5) . . . . ?
C12 C13 C18 O4 5.7(9) . . . . ?
C14 C13 C18 C17 2.0(8) . . . . ?
C12 C13 C18 C17 -175.9(5) . . . . ?

_refine_diff_density_max         2.187
_refine_diff_density_min         -2.793
_refine_diff_density_rms         0.154

