# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Sn-Et
_database_code_depnum_ccdc_archive 'CCDC 2124712'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-11-27 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 N4 O2 S2 Sn'
_chemical_formula_sum            'C32 H36 N4 O2 S2 Sn'
_chemical_formula_weight         691.46

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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.5032(4)
_cell_length_b                   16.2167(5)
_cell_length_c                   16.3789(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.745(4)
_cell_angle_gamma                90
_cell_volume                     3196.39(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10615
_cell_measurement_theta_min      3.9470
_cell_measurement_theta_max      29.0500

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.965
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_T_min  0.90818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.912
_oxdiff_exptl_absorpt_empirical_full_max 1.174
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            31507
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.386
_diffrn_reflns_theta_max         30.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8499
_reflns_number_gt                6699
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
one bu-group attached to Sn is disordered over two sites in the ratio 70:30.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+3.4583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8499
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_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
Sn Sn 0.73183(2) 0.27776(2) 0.25638(2) 0.02585(7) Uani 1 1 d . . . . .
S1 S 0.88775(7) 0.17943(5) 0.29993(5) 0.03329(18) Uani 1 1 d . . . . .
S2 S 0.64300(7) 0.22533(5) 0.36428(6) 0.03718(19) Uani 1 1 d . . . . .
O1 O 0.88994(19) 0.36774(13) 0.06158(14) 0.0364(5) Uani 1 1 d . . . . .
O2 O 0.42402(17) 0.44360(14) 0.17951(14) 0.0350(5) Uani 1 1 d . . . . .
N1 N 0.4375(3) 0.15715(19) 0.47205(19) 0.0442(7) Uani 1 1 d . . . . .
N2 N 0.5210(2) 0.34249(15) 0.26788(16) 0.0275(5) Uani 1 1 d . . . . .
N3 N 1.1539(3) 0.0762(2) 0.3226(2) 0.0597(10) Uani 1 1 d . . . . .
N4 N 0.8969(2) 0.27956(14) 0.17291(15) 0.0246(5) Uani 1 1 d . . . . .
C1 C 0.6301(3) 0.23255(19) 0.1383(2) 0.0322(7) Uani 1 1 d . . . . .
H1A H 0.576545 0.276089 0.111441 0.039 Uiso 1 1 calc R U . . .
H1B H 0.677741 0.221138 0.100210 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5662(3) 0.1551(2) 0.1464(2) 0.0443(9) Uani 1 1 d . . . . .
H2A H 0.618817 0.112419 0.176784 0.053 Uiso 1 1 calc R U . . .
H2B H 0.513725 0.167244 0.180472 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5025(4) 0.1220(2) 0.0609(3) 0.0539(10) Uani 1 1 d . . . . .
H3A H 0.556245 0.104379 0.029761 0.065 Uiso 1 1 calc R U . . .
H3B H 0.457303 0.167238 0.028200 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4263(4) 0.0499(3) 0.0649(3) 0.0696(13) Uani 1 1 d . . . . .
H4A H 0.389043 0.031433 0.007220 0.104 Uiso 1 1 calc R U . . .
H4B H 0.370524 0.067337 0.093372 0.104 Uiso 1 1 calc R U . . .
H4C H 0.470252 0.004458 0.096659 0.104 Uiso 1 1 calc R U . . .
C5 C 0.8019(3) 0.3948(2) 0.3004(2) 0.0394(8) Uani 1 1 d . . . . .
H5A H 0.882162 0.392436 0.303854 0.047 Uiso 0.724(7) 1 calc R U P A 1
H5B H 0.768259 0.436125 0.256394 0.047 Uiso 0.724(7) 1 calc R U P A 1
H5C H 0.864276 0.408402 0.276223 0.047 Uiso 0.276(7) 1 calc R U P A 2
H5D H 0.745316 0.438993 0.285182 0.047 Uiso 0.276(7) 1 calc R U P A 2
C6 C 0.7914(4) 0.4262(3) 0.3816(3) 0.0375(13) Uani 0.724(7) 1 d . . P A 1
H6A H 0.714296 0.417516 0.384830 0.045 Uiso 0.724(7) 1 calc R U P A 1
H6B H 0.806158 0.486254 0.384778 0.045 Uiso 0.724(7) 1 calc R U P A 1
C7 C 0.8710(5) 0.3841(4) 0.4563(4) 0.0505(16) Uani 0.724(7) 1 d . . P A 1
H7A H 0.948399 0.393959 0.454326 0.061 Uiso 0.724(7) 1 calc R U P A 1
H7B H 0.857485 0.323898 0.452937 0.061 Uiso 0.724(7) 1 calc R U P A 1
C8 C 0.8553(7) 0.4176(5) 0.5407(4) 0.072(2) Uani 0.724(7) 1 d . . P A 1
H8A H 0.907868 0.390262 0.588399 0.108 Uiso 0.724(7) 1 calc R U P A 1
H8B H 0.779169 0.406577 0.543181 0.108 Uiso 0.724(7) 1 calc R U P A 1
H8C H 0.868874 0.477184 0.543998 0.108 Uiso 0.724(7) 1 calc R U P A 1
C6A C 0.8464(15) 0.3831(10) 0.4050(9) 0.048(4) Uani 0.276(7) 1 d . . P A 2
H6C H 0.782914 0.365775 0.426344 0.058 Uiso 0.276(7) 1 calc R U P A 2
H6D H 0.902032 0.338121 0.417733 0.058 Uiso 0.276(7) 1 calc R U P A 2
C7A C 0.8969(11) 0.4584(8) 0.4517(8) 0.037(3) Uani 0.276(7) 1 d . . P A 2
H7C H 0.839248 0.501885 0.442749 0.045 Uiso 0.276(7) 1 calc R U P A 2
H7D H 0.956032 0.478405 0.426898 0.045 Uiso 0.276(7) 1 calc R U P A 2
C8A C 0.947(2) 0.4469(13) 0.5470(11) 0.091(8) Uani 0.276(7) 1 d . . P A 2
H8D H 0.957115 0.500913 0.574935 0.136 Uiso 0.276(7) 1 calc R U P A 2
H8E H 1.018579 0.418938 0.557338 0.136 Uiso 0.276(7) 1 calc R U P A 2
H8F H 0.896255 0.413507 0.569949 0.136 Uiso 0.276(7) 1 calc R U P A 2
C9 C 0.5217(3) 0.28388(19) 0.32863(19) 0.0287(6) Uani 1 1 d . . . . .
C10 C 0.4320(3) 0.27174(19) 0.36120(19) 0.0283(6) Uani 1 1 d . . . . .
C11 C 0.4361(3) 0.2077(2) 0.4231(2) 0.0332(7) Uani 1 1 d . . . . .
C12 C 0.3367(2) 0.32375(19) 0.33564(19) 0.0286(6) Uani 1 1 d . . . . .
C13 C 0.2434(3) 0.3178(2) 0.3682(2) 0.0347(7) Uani 1 1 d . . . . .
H13 H 0.241704 0.277042 0.409500 0.042 Uiso 1 1 calc R U . . .
C14 C 0.1555(3) 0.3704(2) 0.3406(2) 0.0418(8) Uani 1 1 d . . . . .
H14 H 0.093232 0.365629 0.363130 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1555(3) 0.4311(2) 0.2800(2) 0.0433(9) Uani 1 1 d . . . . .
H15 H 0.094109 0.467520 0.262070 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2447(3) 0.4377(2) 0.2465(2) 0.0382(8) Uani 1 1 d . . . . .
H16 H 0.244420 0.478355 0.204610 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3362(2) 0.38461(18) 0.27390(19) 0.0278(6) Uani 1 1 d . . . . .
C18 C 0.4319(2) 0.38867(18) 0.24167(19) 0.0276(6) Uani 1 1 d . . . . .
C19 C 0.5215(3) 0.4654(2) 0.1520(2) 0.0344(7) Uani 1 1 d . . . . .
H19A H 0.499128 0.481012 0.091262 0.041 Uiso 1 1 calc R U . . .
H19B H 0.572530 0.417642 0.159018 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5785(3) 0.5360(2) 0.2042(3) 0.0472(9) Uani 1 1 d . . . . .
H20A H 0.643125 0.552456 0.185022 0.071 Uiso 1 1 calc R U . . .
H20B H 0.603015 0.519341 0.263910 0.071 Uiso 1 1 calc R U . . .
H20C H 0.526930 0.582488 0.198022 0.071 Uiso 1 1 calc R U . . .
C21 C 0.9534(2) 0.21911(17) 0.22635(18) 0.0239(6) Uani 1 1 d . . . . .
C22 C 1.0559(2) 0.19135(18) 0.2224(2) 0.0270(6) Uani 1 1 d . . . . .
C23 C 1.1103(3) 0.1272(2) 0.2787(2) 0.0350(7) Uani 1 1 d . . . . .
C24 C 1.1083(2) 0.22712(18) 0.16309(19) 0.0268(6) Uani 1 1 d . . . . .
C25 C 1.2159(3) 0.2055(2) 0.1581(2) 0.0362(8) Uani 1 1 d . . . . .
H25 H 1.256490 0.163289 0.193478 0.043 Uiso 1 1 calc R U . . .
C26 C 1.2611(3) 0.2458(2) 0.1020(2) 0.0414(8) Uani 1 1 d . . . . .
H26 H 1.333910 0.231674 0.099471 0.050 Uiso 1 1 calc R U . . .
C27 C 1.2028(3) 0.3073(2) 0.0483(2) 0.0412(8) Uani 1 1 d . . . . .
H27 H 1.236478 0.335137 0.010604 0.049 Uiso 1 1 calc R U . . .
C28 C 1.0979(3) 0.3273(2) 0.0499(2) 0.0356(7) Uani 1 1 d . . . . .
H28 H 1.057063 0.367456 0.011797 0.043 Uiso 1 1 calc R U . . .
C29 C 1.0498(3) 0.28840(18) 0.1083(2) 0.0291(6) Uani 1 1 d . . . . .
C30 C 0.9422(2) 0.31086(18) 0.11611(19) 0.0265(6) Uani 1 1 d . . . . .
C31 C 0.7827(3) 0.39788(19) 0.0648(2) 0.0328(7) Uani 1 1 d . . . . .
H31A H 0.786983 0.420470 0.121761 0.039 Uiso 1 1 calc R U . . .
H31B H 0.727432 0.352703 0.052693 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7502(3) 0.4642(2) -0.0011(2) 0.0452(9) Uani 1 1 d . . . . .
H32A H 0.679475 0.488696 0.001355 0.068 Uiso 1 1 calc R U . . .
H32B H 0.741937 0.440299 -0.057431 0.068 Uiso 1 1 calc R U . . .
H32C H 0.807818 0.506842 0.009723 0.068 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
Sn C5 2.133(3) . ?
Sn C1 2.136(3) . ?
Sn S1 2.4694(8) . ?
Sn S2 2.4790(8) . ?
Sn N4 2.767(2) . ?
Sn N2 2.891(2) . ?
S1 C21 1.754(3) . ?
S2 C9 1.750(3) . ?
O1 C30 1.326(4) . ?
O1 C31 1.441(4) . ?
O2 C18 1.336(4) . ?
O2 C19 1.454(4) . ?
N1 C11 1.143(4) . ?
N2 C18 1.314(4) . ?
N2 C9 1.374(4) . ?
N3 C23 1.133(4) . ?
N4 C30 1.315(4) . ?
N4 C21 1.375(4) . ?
C1 C2 1.514(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.509(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.521(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.463(6) . ?
C5 C6A 1.663(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C6 C7 1.514(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.547(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6A C7A 1.489(19) . ?
C6A H6C 0.9900 . ?
C6A H6D 0.9900 . ?
C7A C8A 1.53(2) . ?
C7A H7C 0.9900 . ?
C7A H7D 0.9900 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9 C10 1.381(4) . ?
C10 C12 1.427(4) . ?
C10 C11 1.443(4) . ?
C12 C13 1.411(4) . ?
C12 C17 1.412(4) . ?
C13 C14 1.368(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.434(4) . ?
C19 C20 1.489(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.377(4) . ?
C22 C24 1.433(4) . ?
C22 C23 1.434(4) . ?
C24 C29 1.404(4) . ?
C24 C25 1.413(4) . ?
C25 C26 1.370(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.358(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.433(4) . ?
C31 C32 1.499(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C5 Sn C1 134.49(13) . . ?
C5 Sn S1 104.92(9) . . ?
C1 Sn S1 105.63(9) . . ?
C5 Sn S2 106.67(10) . . ?
C1 Sn S2 104.83(9) . . ?
S1 Sn S2 92.52(3) . . ?
C5 Sn N4 82.21(11) . . ?
C1 Sn N4 84.09(10) . . ?
S1 Sn N4 60.89(5) . . ?
S2 Sn N4 153.40(5) . . ?
C5 Sn N2 87.32(10) . . ?
C1 Sn N2 81.60(10) . . ?
S1 Sn N2 151.42(5) . . ?
S2 Sn N2 59.02(5) . . ?
N4 Sn N2 147.54(7) . . ?
C21 S1 Sn 92.54(9) . . ?
C9 S2 Sn 95.24(10) . . ?
C30 O1 C31 120.3(2) . . ?
C18 O2 C19 120.3(2) . . ?
C18 N2 C9 118.0(3) . . ?
C18 N2 Sn 153.2(2) . . ?
C9 N2 Sn 88.22(17) . . ?
C30 N4 C21 118.7(2) . . ?
C30 N4 Sn 151.10(19) . . ?
C21 N4 Sn 90.06(17) . . ?
C2 C1 Sn 113.8(2) . . ?
C2 C1 H1A 108.8 . . ?
Sn C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
Sn C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 111.8(3) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C2 C3 C4 114.4(4) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Sn 119.1(3) . . ?
C6A C5 Sn 103.8(5) . . ?
C6 C5 H5A 107.5 . . ?
Sn C5 H5A 107.5 . . ?
C6 C5 H5B 107.5 . . ?
Sn C5 H5B 107.5 . . ?
H5A C5 H5B 107.0 . . ?
C6A C5 H5C 111.0 . . ?
Sn C5 H5C 111.0 . . ?
C6A C5 H5D 111.0 . . ?
Sn C5 H5D 111.0 . . ?
H5C C5 H5D 109.0 . . ?
C5 C6 C7 112.1(4) . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 110.4(5) . . ?
C6 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7A C6A C5 114.3(11) . . ?
C7A C6A H6C 108.7 . . ?
C5 C6A H6C 108.7 . . ?
C7A C6A H6D 108.7 . . ?
C5 C6A H6D 108.7 . . ?
H6C C6A H6D 107.6 . . ?
C6A C7A C8A 115.0(12) . . ?
C6A C7A H7C 108.5 . . ?
C8A C7A H7C 108.5 . . ?
C6A C7A H7D 108.5 . . ?
C8A C7A H7D 108.5 . . ?
H7C C7A H7D 107.5 . . ?
C7A C8A H8D 109.5 . . ?
C7A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C7A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
N2 C9 C10 122.1(3) . . ?
N2 C9 S2 116.9(2) . . ?
C10 C9 S2 121.0(2) . . ?
C9 C10 C12 120.2(3) . . ?
C9 C10 C11 119.8(3) . . ?
C12 C10 C11 120.0(3) . . ?
N1 C11 C10 178.8(4) . . ?
C13 C12 C17 118.4(3) . . ?
C13 C12 C10 124.0(3) . . ?
C17 C12 C10 117.7(3) . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.2(3) . . ?
C16 C17 C18 122.9(3) . . ?
C12 C17 C18 117.0(3) . . ?
N2 C18 O2 120.6(3) . . ?
N2 C18 C17 124.8(3) . . ?
O2 C18 C17 114.5(3) . . ?
O2 C19 C20 108.6(3) . . ?
O2 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
O2 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
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 . . ?
N4 C21 C22 121.8(3) . . ?
N4 C21 S1 116.4(2) . . ?
C22 C21 S1 121.8(2) . . ?
C21 C22 C24 120.2(3) . . ?
C21 C22 C23 119.4(3) . . ?
C24 C22 C23 120.4(3) . . ?
N3 C23 C22 179.2(4) . . ?
C29 C24 C25 118.5(3) . . ?
C29 C24 C22 117.7(3) . . ?
C25 C24 C22 123.8(3) . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 120.4(3) . . ?
C24 C29 C30 117.5(3) . . ?
C28 C29 C30 122.1(3) . . ?
N4 C30 O1 121.1(3) . . ?
N4 C30 C29 124.1(3) . . ?
O1 C30 C29 114.8(3) . . ?
O1 C31 C32 106.9(3) . . ?
O1 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O1 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
Sn C1 C2 C3 -175.7(3) . . . . ?
C1 C2 C3 C4 -173.4(4) . . . . ?
Sn C5 C6 C7 76.3(5) . . . . ?
C5 C6 C7 C8 -178.7(5) . . . . ?
Sn C5 C6A C7A -178.4(11) . . . . ?
C5 C6A C7A C8A -175.2(15) . . . . ?
C18 N2 C9 C10 1.0(4) . . . . ?
Sn N2 C9 C10 -173.4(3) . . . . ?
C18 N2 C9 S2 -178.3(2) . . . . ?
Sn N2 C9 S2 7.3(2) . . . . ?
Sn S2 C9 N2 -8.6(2) . . . . ?
Sn S2 C9 C10 172.1(2) . . . . ?
N2 C9 C10 C12 -3.6(5) . . . . ?
S2 C9 C10 C12 175.7(2) . . . . ?
N2 C9 C10 C11 178.2(3) . . . . ?
S2 C9 C10 C11 -2.5(4) . . . . ?
C9 C10 C12 C13 -177.4(3) . . . . ?
C11 C10 C12 C13 0.8(5) . . . . ?
C9 C10 C12 C17 2.7(4) . . . . ?
C11 C10 C12 C17 -179.0(3) . . . . ?
C17 C12 C13 C14 -0.5(5) . . . . ?
C10 C12 C13 C14 179.7(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 0.8(6) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C15 C16 C17 C12 0.4(5) . . . . ?
C15 C16 C17 C18 -179.7(3) . . . . ?
C13 C12 C17 C16 0.3(4) . . . . ?
C10 C12 C17 C16 -179.8(3) . . . . ?
C13 C12 C17 C18 -179.6(3) . . . . ?
C10 C12 C17 C18 0.3(4) . . . . ?
C9 N2 C18 O2 -176.4(3) . . . . ?
Sn N2 C18 O2 -8.9(6) . . . . ?
C9 N2 C18 C17 2.3(4) . . . . ?
Sn N2 C18 C17 169.8(3) . . . . ?
C19 O2 C18 N2 -12.8(4) . . . . ?
C19 O2 C18 C17 168.4(3) . . . . ?
C16 C17 C18 N2 177.2(3) . . . . ?
C12 C17 C18 N2 -3.0(5) . . . . ?
C16 C17 C18 O2 -4.0(4) . . . . ?
C12 C17 C18 O2 175.8(3) . . . . ?
C18 O2 C19 C20 -89.2(3) . . . . ?
C30 N4 C21 C22 0.6(4) . . . . ?
Sn N4 C21 C22 -176.2(3) . . . . ?
C30 N4 C21 S1 -179.5(2) . . . . ?
Sn N4 C21 S1 3.69(19) . . . . ?
Sn S1 C21 N4 -4.1(2) . . . . ?
Sn S1 C21 C22 175.8(2) . . . . ?
N4 C21 C22 C24 1.8(4) . . . . ?
S1 C21 C22 C24 -178.1(2) . . . . ?
N4 C21 C22 C23 -179.0(3) . . . . ?
S1 C21 C22 C23 1.1(4) . . . . ?
C21 C22 C24 C29 -2.2(4) . . . . ?
C23 C22 C24 C29 178.6(3) . . . . ?
C21 C22 C24 C25 176.4(3) . . . . ?
C23 C22 C24 C25 -2.9(5) . . . . ?
C29 C24 C25 C26 1.6(5) . . . . ?
C22 C24 C25 C26 -177.0(3) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C28 -1.2(6) . . . . ?
C26 C27 C28 C29 2.6(5) . . . . ?
C25 C24 C29 C28 -0.1(4) . . . . ?
C22 C24 C29 C28 178.5(3) . . . . ?
C25 C24 C29 C30 -178.3(3) . . . . ?
C22 C24 C29 C30 0.3(4) . . . . ?
C27 C28 C29 C24 -2.0(5) . . . . ?
C27 C28 C29 C30 176.1(3) . . . . ?
C21 N4 C30 O1 178.2(3) . . . . ?
Sn N4 C30 O1 -8.3(6) . . . . ?
C21 N4 C30 C29 -2.7(4) . . . . ?
Sn N4 C30 C29 170.8(3) . . . . ?
C31 O1 C30 N4 1.4(4) . . . . ?
C31 O1 C30 C29 -177.7(3) . . . . ?
C24 C29 C30 N4 2.2(5) . . . . ?
C28 C29 C30 N4 -176.0(3) . . . . ?
C24 C29 C30 O1 -178.6(3) . . . . ?
C28 C29 C30 O1 3.2(4) . . . . ?
C30 O1 C31 C32 176.8(3) . . . . ?

_refine_diff_density_max         0.808
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.087



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyether'
####################################################################### 
# 
# 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_Sn-Me
_database_code_depnum_ccdc_archive 'CCDC 2124711'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2022-05-23 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         'C30 H32 N4 O2 S2 Sn'
_chemical_formula_sum            'C30 H32 N4 O2 S2 Sn'
_chemical_formula_weight         663.40

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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.7211(13)
_cell_length_b                   15.4901(11)
_cell_length_c                   15.5655(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.496(11)
_cell_angle_gamma                90
_cell_volume                     2941.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4357
_cell_measurement_theta_min      3.8870
_cell_measurement_theta_max      23.7640

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_T_min  0.96914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.905
_oxdiff_exptl_absorpt_empirical_full_max 1.113
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            21408
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.488
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5374
_reflns_number_gt                3214
_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       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_structure_solution    
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
both n-butyl ligands are disordered. 
In chain C1-C4 atom C2 and in the chain C5-C8 atoms C6-C8 are disordered 
over two sites in the ratio 1:1.
These atoms have been refined with bond lengths and ADP restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+7.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5374
_refine_ls_number_parameters     395
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1502
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Sn Sn 0.68999(4) 0.28839(3) 0.22863(4) 0.0530(2) Uani 1 1 d . . . . .
S1 S 0.59919(18) 0.21691(14) 0.33082(15) 0.0642(6) Uani 1 1 d . . . . .
S2 S 0.84884(18) 0.19039(13) 0.27043(15) 0.0617(6) Uani 1 1 d . . . . .
O1 O 0.3959(5) 0.4664(3) 0.1637(4) 0.0688(16) Uani 1 1 d . . . . .
O2 O 0.8567(5) 0.4055(3) 0.0343(4) 0.0668(15) Uani 1 1 d . . . . .
N1 N 0.3887(6) 0.1405(5) 0.4364(5) 0.070(2) Uani 1 1 d . . . . .
N2 N 0.4832(6) 0.3500(4) 0.2429(4) 0.0576(18) Uani 1 1 d . . . . .
N3 N 1.1106(6) 0.0814(5) 0.2886(5) 0.077(2) Uani 1 1 d . . . . .
N4 N 0.8591(5) 0.3037(4) 0.1434(4) 0.0513(16) Uani 1 1 d . . . . .
C1 C 0.5946(7) 0.2527(6) 0.0973(6) 0.071(2) Uani 1 1 d . . . . .
H1A H 0.555580 0.304849 0.067782 0.085 Uiso 0.516(12) 1 calc R U P A 1
H1B H 0.645611 0.234871 0.063002 0.085 Uiso 0.516(12) 1 calc R U P A 1
H1C H 0.516328 0.258812 0.094811 0.085 Uiso 0.484(12) 1 calc R U P A 2
H1D H 0.609706 0.295052 0.054664 0.085 Uiso 0.484(12) 1 calc R U P A 2
C2 C 0.5142(16) 0.1844(12) 0.0900(13) 0.084(6) Uani 0.516(12) 1 d . . P A 1
H2A H 0.463925 0.183948 0.028429 0.100 Uiso 0.516(12) 1 calc R U P A 1
H2B H 0.470028 0.196586 0.131759 0.100 Uiso 0.516(12) 1 calc R U P A 1
C2A C 0.6108(17) 0.1632(13) 0.0641(14) 0.084(7) Uani 0.484(12) 1 d . . P A 2
H2C H 0.572789 0.159712 -0.000793 0.101 Uiso 0.484(12) 1 calc R U P A 2
H2D H 0.689953 0.153737 0.072152 0.101 Uiso 0.484(12) 1 calc R U P A 2
C3 C 0.5684(10) 0.0929(6) 0.1119(7) 0.098(3) Uani 1 1 d . . . . .
H3A H 0.602632 0.071488 0.066217 0.118 Uiso 0.516(12) 1 calc R U P A 1
H3B H 0.619771 0.088250 0.172795 0.118 Uiso 0.516(12) 1 calc R U P A 1
H3C H 0.613318 0.042168 0.106175 0.118 Uiso 0.484(12) 1 calc R U P A 2
H3D H 0.594732 0.110073 0.175641 0.118 Uiso 0.484(12) 1 calc R U P A 2
C4 C 0.4602(11) 0.0557(11) 0.1039(10) 0.171(7) Uani 1 1 d . . . . .
H4A H 0.406022 0.082157 0.052948 0.257 Uiso 0.516(12) 1 calc R U P A 1
H4B H 0.439743 0.066910 0.158967 0.257 Uiso 0.516(12) 1 calc R U P A 1
H4C H 0.462465 -0.006678 0.094307 0.257 Uiso 0.516(12) 1 calc R U P A 1
H4D H 0.414537 0.060617 0.041693 0.257 Uiso 0.484(12) 1 calc R U P A 2
H4E H 0.425432 0.087003 0.143257 0.257 Uiso 0.484(12) 1 calc R U P A 2
H4F H 0.468260 -0.005231 0.121272 0.257 Uiso 0.484(12) 1 calc R U P A 2
C5 C 0.7485(8) 0.4088(6) 0.2900(6) 0.079(3) Uani 1 1 d D . . . .
H5A H 0.806625 0.431174 0.265057 0.094 Uiso 0.516(12) 1 calc R U P A 1
H5B H 0.687831 0.451223 0.276814 0.094 Uiso 0.516(12) 1 calc R U P A 1
H5C H 0.750320 0.449908 0.241724 0.094 Uiso 0.484(12) 1 calc R U P A 2
H5D H 0.693819 0.430789 0.318861 0.094 Uiso 0.484(12) 1 calc R U P A 2
C6 C 0.792(2) 0.3980(17) 0.3864(11) 0.129(9) Uani 0.516(12) 1 d D U P A 1
H6A H 0.837432 0.345019 0.398096 0.155 Uiso 0.516(12) 1 calc R U P A 1
H6B H 0.729970 0.389094 0.411930 0.155 Uiso 0.516(12) 1 calc R U P A 1
C7 C 0.858(2) 0.4698(17) 0.4339(16) 0.143(11) Uani 0.516(12) 1 d D U P A 1
H7A H 0.925804 0.473201 0.414153 0.172 Uiso 0.516(12) 1 calc R U P A 1
H7B H 0.816939 0.523928 0.414677 0.172 Uiso 0.516(12) 1 calc R U P A 1
C8 C 0.890(3) 0.467(2) 0.5287(17) 0.186(15) Uani 0.516(12) 1 d D U P A 1
H8A H 0.825083 0.473149 0.550092 0.278 Uiso 0.516(12) 1 calc R U P A 1
H8B H 0.941242 0.514381 0.552528 0.278 Uiso 0.516(12) 1 calc R U P A 1
H8C H 0.925946 0.411772 0.549155 0.278 Uiso 0.516(12) 1 calc R U P A 1
C6A C 0.8540(14) 0.4111(14) 0.3555(11) 0.091(7) Uani 0.484(12) 1 d D U P A 2
H6C H 0.878183 0.472102 0.363973 0.109 Uiso 0.484(12) 1 calc R U P A 2
H6D H 0.906814 0.380013 0.330695 0.109 Uiso 0.484(12) 1 calc R U P A 2
C7A C 0.8609(18) 0.3750(12) 0.4428(12) 0.081(6) Uani 0.484(12) 1 d D U P A 2
H7C H 0.939553 0.368294 0.475358 0.098 Uiso 0.484(12) 1 calc R U P A 2
H7D H 0.828926 0.316252 0.433369 0.098 Uiso 0.484(12) 1 calc R U P A 2
C8A C 0.809(2) 0.4210(18) 0.5015(16) 0.119(9) Uani 0.484(12) 1 d D U P A 2
H8D H 0.730461 0.407615 0.484301 0.179 Uiso 0.484(12) 1 calc R U P A 2
H8E H 0.819031 0.483309 0.495954 0.179 Uiso 0.484(12) 1 calc R U P A 2
H8F H 0.842457 0.403201 0.563666 0.179 Uiso 0.484(12) 1 calc R U P A 2
C9 C 0.4820(6) 0.2837(5) 0.3002(5) 0.0529(19) Uani 1 1 d . . . . .
C10 C 0.3942(6) 0.2692(4) 0.3334(5) 0.051(2) Uani 1 1 d . . . . .
C11 C 0.3929(6) 0.1973(5) 0.3917(5) 0.052(2) Uani 1 1 d . . . . .
C12 C 0.3041(7) 0.3272(5) 0.3116(5) 0.055(2) Uani 1 1 d . . . . .
C13 C 0.2121(7) 0.3185(6) 0.3455(6) 0.068(2) Uani 1 1 d . . . . .
H13 H 0.208493 0.272307 0.384667 0.082 Uiso 1 1 calc R U . . .
C14 C 0.1286(8) 0.3774(7) 0.3212(7) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.068361 0.372302 0.345529 0.100 Uiso 1 1 calc R U . . .
C15 C 0.1294(8) 0.4436(6) 0.2626(7) 0.084(3) Uani 1 1 d . . . . .
H15 H 0.069417 0.482724 0.246079 0.101 Uiso 1 1 calc R U . . .
C16 C 0.2162(8) 0.4534(5) 0.2280(6) 0.074(3) Uani 1 1 d . . . . .
H16 H 0.217114 0.499271 0.187680 0.089 Uiso 1 1 calc R U . . .
C17 C 0.3039(7) 0.3951(5) 0.2527(5) 0.058(2) Uani 1 1 d . . . . .
C18 C 0.4001(7) 0.4021(5) 0.2202(6) 0.057(2) Uani 1 1 d . . . . .
C19 C 0.4891(8) 0.4803(5) 0.1314(6) 0.081(3) Uani 1 1 d . . . . .
H19A H 0.482944 0.536873 0.102214 0.121 Uiso 0.516(12) 1 calc R U P A 1
H19B H 0.492210 0.435110 0.088171 0.121 Uiso 0.516(12) 1 calc R U P A 1
H19C H 0.556000 0.478496 0.181763 0.121 Uiso 0.516(12) 1 calc R U P A 1
H19D H 0.473630 0.527583 0.087793 0.121 Uiso 0.484(12) 1 calc R U P A 2
H19E H 0.504912 0.427541 0.102661 0.121 Uiso 0.484(12) 1 calc R U P A 2
H19F H 0.552612 0.495355 0.181694 0.121 Uiso 0.484(12) 1 calc R U P A 2
C20 C 0.9133(6) 0.2371(5) 0.1951(5) 0.053(2) Uani 1 1 d . . . . .
C21 C 1.0129(6) 0.2073(5) 0.1898(5) 0.055(2) Uani 1 1 d . . . . .
C22 C 1.0643(7) 0.1363(6) 0.2447(6) 0.061(2) Uani 1 1 d . . . . .
C23 C 1.0634(6) 0.2465(5) 0.1289(5) 0.0508(19) Uani 1 1 d . . . . .
C24 C 1.1651(7) 0.2211(5) 0.1195(6) 0.067(2) Uani 1 1 d . . . . .
H24 H 1.202127 0.173043 0.152459 0.080 Uiso 1 1 calc R U . . .
C25 C 1.2120(7) 0.2655(6) 0.0628(6) 0.070(3) Uani 1 1 d . . . . .
H25 H 1.283334 0.250309 0.059989 0.084 Uiso 1 1 calc R U . . .
C26 C 1.1553(8) 0.3321(6) 0.0099(6) 0.074(3) Uani 1 1 d . . . . .
H26 H 1.186718 0.360410 -0.031034 0.089 Uiso 1 1 calc R U . . .
C27 C 1.0554(7) 0.3572(5) 0.0160(5) 0.066(2) Uani 1 1 d . . . . .
H27 H 1.017608 0.403051 -0.020384 0.079 Uiso 1 1 calc R U . . .
C28 C 1.0080(7) 0.3155(5) 0.0757(5) 0.053(2) Uani 1 1 d . . . . .
C29 C 0.9047(7) 0.3404(5) 0.0865(5) 0.054(2) Uani 1 1 d . . . . .
C30 C 0.7551(7) 0.4365(5) 0.0420(6) 0.072(3) Uani 1 1 d . . . . .
H30A H 0.720481 0.472913 -0.009801 0.107 Uiso 0.516(12) 1 calc R U P A 1
H30B H 0.767440 0.470530 0.097069 0.107 Uiso 0.516(12) 1 calc R U P A 1
H30C H 0.707050 0.387589 0.044090 0.107 Uiso 0.516(12) 1 calc R U P A 1
H30D H 0.738520 0.492256 0.011358 0.107 Uiso 0.484(12) 1 calc R U P A 2
H30E H 0.759372 0.443696 0.105461 0.107 Uiso 0.484(12) 1 calc R U P A 2
H30F H 0.697079 0.395079 0.014540 0.107 Uiso 0.484(12) 1 calc R U 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
Sn C5 2.131(9) . ?
Sn C1 2.132(9) . ?
Sn S2 2.463(2) . ?
Sn S1 2.4766(19) . ?
S1 C9 1.765(8) . ?
S2 C20 1.765(7) . ?
O1 C18 1.318(9) . ?
O1 C19 1.429(9) . ?
O2 C29 1.330(9) . ?
O2 C30 1.416(9) . ?
N1 C11 1.132(9) . ?
N2 C18 1.298(9) . ?
N2 C9 1.364(9) . ?
N3 C22 1.144(10) . ?
N4 C29 1.319(8) . ?
N4 C20 1.368(9) . ?
C1 C2 1.455(19) . ?
C1 C2A 1.51(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 C3 1.57(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2A C3 1.50(2) . ?
C2A H2C 0.9900 . ?
C2A H2D 0.9900 . ?
C3 C4 1.463(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?
C5 C6A 1.438(14) . ?
C5 C6 1.455(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C6 C7 1.463(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.417(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6A C7A 1.450(15) . ?
C6A H6C 0.9900 . ?
C6A H6D 0.9900 . ?
C7A C8A 1.457(15) . ?
C7A H7C 0.9900 . ?
C7A H7D 0.9900 . ?
C8A H8D 0.9800 . ?
C8A H8E 0.9800 . ?
C8A H8F 0.9800 . ?
C9 C10 1.376(9) . ?
C10 C12 1.419(10) . ?
C10 C11 1.440(10) . ?
C12 C17 1.395(10) . ?
C12 C13 1.420(10) . ?
C13 C14 1.369(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.368(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.455(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C19 H19F 0.9800 . ?
C20 C21 1.374(10) . ?
C21 C23 1.422(10) . ?
C21 C22 1.432(12) . ?
C23 C24 1.399(10) . ?
C23 C28 1.412(10) . ?
C24 C25 1.381(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.357(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.424(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 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
C5 Sn C1 133.4(4) . . ?
C5 Sn S2 105.4(3) . . ?
C1 Sn S2 107.1(2) . . ?
C5 Sn S1 105.7(2) . . ?
C1 Sn S1 104.9(2) . . ?
S2 Sn S1 92.99(7) . . ?
C9 S1 Sn 94.4(2) . . ?
C20 S2 Sn 94.2(3) . . ?
C18 O1 C19 117.9(6) . . ?
C29 O2 C30 118.5(6) . . ?
C18 N2 C9 119.2(6) . . ?
C29 N4 C20 118.4(6) . . ?
C2 C1 Sn 117.4(10) . . ?
C2A C1 Sn 118.0(10) . . ?
C2 C1 H1A 108.0 . . ?
Sn C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
Sn C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
C2A C1 H1C 107.8 . . ?
Sn C1 H1C 107.8 . . ?
C2A C1 H1D 107.8 . . ?
Sn C1 H1D 107.8 . . ?
H1C C1 H1D 107.1 . . ?
C1 C2 C3 112.6(14) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2A C1 113.1(13) . . ?
C3 C2A H2C 109.0 . . ?
C1 C2A H2C 109.0 . . ?
C3 C2A H2D 109.0 . . ?
C1 C2A H2D 109.0 . . ?
H2C C2A H2D 107.8 . . ?
C4 C3 C2A 134.7(13) . . ?
C4 C3 C2 89.5(12) . . ?
C4 C3 H3A 113.7 . . ?
C2 C3 H3A 113.7 . . ?
C4 C3 H3B 113.7 . . ?
C2 C3 H3B 113.7 . . ?
H3A C3 H3B 111.0 . . ?
C4 C3 H3C 103.5 . . ?
C2A C3 H3C 103.5 . . ?
C4 C3 H3D 103.5 . . ?
C2A C3 H3D 103.5 . . ?
H3C C3 H3D 105.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4D 109.5 . . ?
C3 C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C3 C4 H4F 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
C6A C5 Sn 118.5(11) . . ?
C6 C5 Sn 110.2(11) . . ?
C6 C5 H5A 109.6 . . ?
Sn C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
Sn C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C6A C5 H5C 107.7 . . ?
Sn C5 H5C 107.7 . . ?
C6A C5 H5D 107.7 . . ?
Sn C5 H5D 107.7 . . ?
H5C C5 H5D 107.1 . . ?
C5 C6 C7 115.5(19) . . ?
C5 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C6 117(2) . . ?
C8 C7 H7A 108.0 . . ?
C6 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C6 C7 H7B 108.0 . . ?
H7A C7 H7B 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6A C7A 116.8(15) . . ?
C5 C6A H6C 108.1 . . ?
C7A C6A H6C 108.1 . . ?
C5 C6A H6D 108.1 . . ?
C7A C6A H6D 108.1 . . ?
H6C C6A H6D 107.3 . . ?
C6A C7A C8A 118.7(18) . . ?
C6A C7A H7C 107.6 . . ?
C8A C7A H7C 107.6 . . ?
C6A C7A H7D 107.6 . . ?
C8A C7A H7D 107.6 . . ?
H7C C7A H7D 107.1 . . ?
C7A C8A H8D 109.5 . . ?
C7A C8A H8E 109.5 . . ?
H8D C8A H8E 109.5 . . ?
C7A C8A H8F 109.5 . . ?
H8D C8A H8F 109.5 . . ?
H8E C8A H8F 109.5 . . ?
N2 C9 C10 122.0(7) . . ?
N2 C9 S1 116.9(5) . . ?
C10 C9 S1 121.2(6) . . ?
C9 C10 C12 119.6(7) . . ?
C9 C10 C11 121.2(7) . . ?
C12 C10 C11 119.2(7) . . ?
N1 C11 C10 178.0(9) . . ?
C17 C12 C10 119.0(7) . . ?
C17 C12 C13 117.9(8) . . ?
C10 C12 C13 123.1(7) . . ?
C14 C13 C12 119.4(8) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 122.0(9) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C16 C15 C14 120.1(9) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.3(9) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C12 C17 C16 121.2(8) . . ?
C12 C17 C18 116.2(7) . . ?
C16 C17 C18 122.6(8) . . ?
N2 C18 O1 121.8(7) . . ?
N2 C18 C17 124.0(7) . . ?
O1 C18 C17 114.2(7) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C19 H19D 109.5 . . ?
O1 C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
O1 C19 H19F 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
N4 C20 C21 122.5(7) . . ?
N4 C20 S2 116.6(5) . . ?
C21 C20 S2 120.9(6) . . ?
C20 C21 C23 119.7(7) . . ?
C20 C21 C22 119.6(7) . . ?
C23 C21 C22 120.7(7) . . ?
N3 C22 C21 176.4(9) . . ?
C24 C23 C28 118.3(7) . . ?
C24 C23 C21 123.7(8) . . ?
C28 C23 C21 118.0(6) . . ?
C25 C24 C23 120.5(8) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.2(8) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.7(8) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.2(9) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.1(7) . . ?
C27 C28 C29 122.6(8) . . ?
C23 C28 C29 117.3(6) . . ?
N4 C29 O2 121.6(7) . . ?
N4 C29 C28 124.0(7) . . ?
O2 C29 C28 114.3(6) . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C30 H30D 109.5 . . ?
O2 C30 H30E 109.5 . . ?
H30D C30 H30E 109.5 . . ?
O2 C30 H30F 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 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
Sn C1 C2 C3 -72.6(14) . . . . ?
Sn C1 C2A C3 69.5(16) . . . . ?
C1 C2A C3 C4 81(2) . . . . ?
C1 C2 C3 C4 174.8(14) . . . . ?
Sn C5 C6 C7 166(2) . . . . ?
C5 C6 C7 C8 172(3) . . . . ?
Sn C5 C6A C7A -74.2(18) . . . . ?
C5 C6A C7A C8A -71(3) . . . . ?
C18 N2 C9 C10 1.3(11) . . . . ?
C18 N2 C9 S1 -178.3(6) . . . . ?
Sn S1 C9 N2 -5.0(6) . . . . ?
Sn S1 C9 C10 175.4(6) . . . . ?
N2 C9 C10 C12 -3.3(11) . . . . ?
S1 C9 C10 C12 176.3(6) . . . . ?
N2 C9 C10 C11 178.0(7) . . . . ?
S1 C9 C10 C11 -2.3(10) . . . . ?
C9 C10 C12 C17 3.5(11) . . . . ?
C11 C10 C12 C17 -177.8(7) . . . . ?
C9 C10 C12 C13 -177.8(7) . . . . ?
C11 C10 C12 C13 0.9(12) . . . . ?
C17 C12 C13 C14 -1.4(12) . . . . ?
C10 C12 C13 C14 179.9(8) . . . . ?
C12 C13 C14 C15 1.9(14) . . . . ?
C13 C14 C15 C16 -1.3(15) . . . . ?
C14 C15 C16 C17 0.2(15) . . . . ?
C10 C12 C17 C16 179.1(8) . . . . ?
C13 C12 C17 C16 0.4(12) . . . . ?
C10 C12 C17 C18 -1.8(11) . . . . ?
C13 C12 C17 C18 179.5(7) . . . . ?
C15 C16 C17 C12 0.2(13) . . . . ?
C15 C16 C17 C18 -178.8(8) . . . . ?
C9 N2 C18 O1 -178.7(7) . . . . ?
C9 N2 C18 C17 0.4(12) . . . . ?
C19 O1 C18 N2 -3.4(11) . . . . ?
C19 O1 C18 C17 177.4(7) . . . . ?
C12 C17 C18 N2 -0.2(12) . . . . ?
C16 C17 C18 N2 178.9(8) . . . . ?
C12 C17 C18 O1 179.1(7) . . . . ?
C16 C17 C18 O1 -1.9(12) . . . . ?
C29 N4 C20 C21 -0.1(11) . . . . ?
C29 N4 C20 S2 179.8(6) . . . . ?
Sn S2 C20 N4 -0.9(6) . . . . ?
Sn S2 C20 C21 179.0(6) . . . . ?
N4 C20 C21 C23 0.4(12) . . . . ?
S2 C20 C21 C23 -179.6(6) . . . . ?
N4 C20 C21 C22 -178.9(7) . . . . ?
S2 C20 C21 C22 1.2(11) . . . . ?
C20 C21 C23 C24 179.3(8) . . . . ?
C22 C21 C23 C24 -1.5(12) . . . . ?
C20 C21 C23 C28 0.0(11) . . . . ?
C22 C21 C23 C28 179.2(7) . . . . ?
C28 C23 C24 C25 3.1(12) . . . . ?
C21 C23 C24 C25 -176.2(8) . . . . ?
C23 C24 C25 C26 -4.4(13) . . . . ?
C24 C25 C26 C27 3.0(14) . . . . ?
C25 C26 C27 C28 -0.4(13) . . . . ?
C26 C27 C28 C23 -0.9(12) . . . . ?
C26 C27 C28 C29 178.4(8) . . . . ?
C24 C23 C28 C27 -0.5(11) . . . . ?
C21 C23 C28 C27 178.8(7) . . . . ?
C24 C23 C28 C29 -179.8(7) . . . . ?
C21 C23 C28 C29 -0.5(11) . . . . ?
C20 N4 C29 O2 -179.9(7) . . . . ?
C20 N4 C29 C28 -0.4(11) . . . . ?
C30 O2 C29 N4 1.3(11) . . . . ?
C30 O2 C29 C28 -178.2(7) . . . . ?
C27 C28 C29 N4 -178.6(7) . . . . ?
C23 C28 C29 N4 0.7(12) . . . . ?
C27 C28 C29 O2 0.9(11) . . . . ?
C23 C28 C29 O2 -179.8(7) . . . . ?

_refine_diff_density_max         1.055
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.093



