# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_mz_az52_hulla_a
_database_code_depnum_ccdc_archive 'CCDC 2330171'
loop_
_audit_author_name
_audit_author_address
'Martin Zabransky'
;Charles University
Czech Republic
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 Cl2 N2 O2 Sn'
_chemical_formula_sum            'C16 H14 Cl2 N2 O2 Sn'
_chemical_formula_weight         455.90

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.7059(4)
_cell_length_b                   14.2716(4)
_cell_length_c                   10.8582(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.9770(10)
_cell_angle_gamma                90
_cell_volume                     1622.91(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.4122
_cell_measurement_theta_max      28.2597

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   0.705
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    1.913
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Kappa goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            17662
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.412
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3720
_reflns_number_gt                3687
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2018)'
_computing_publication_material  'PLATON (Spek, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0089P)²+0.3295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1799 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3720
_refine_ls_number_parameters     208
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0147
_refine_ls_wR_factor_ref         0.0309
_refine_ls_wR_factor_gt          0.0309
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 0.49530(3) 0.69531(2) 0.47359(3) 0.01153(5) Uani 1 1 d . . . . .
O1 O 0.38755(19) 0.58806(14) 0.39107(18) 0.0158(4) Uani 1 1 d . . . . .
O2 O 0.4790(2) 0.78838(14) 0.33182(19) 0.0171(5) Uani 1 1 d . . . . .
Cl1 Cl 0.67995(7) 0.62520(5) 0.41331(6) 0.01688(14) Uani 1 1 d . . . . .
Cl2 Cl 0.31093(7) 0.75786(5) 0.54191(7) 0.01877(15) Uani 1 1 d . . . . .
N1 N 0.5487(2) 0.61787(17) 0.6455(2) 0.0132(5) Uani 1 1 d . . . . .
N2 N 0.6137(2) 0.79399(17) 0.5934(2) 0.0147(5) Uani 1 1 d . . . . .
C1 C 0.6119(3) 0.6740(2) 0.7536(3) 0.0172(6) Uani 1 1 d . . . . .
H1A H 0.669564 0.633720 0.814462 0.021 Uiso 1 1 calc R U . . .
H1B H 0.547110 0.701007 0.796449 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6885(3) 0.7528(2) 0.7089(3) 0.0170(6) Uani 1 1 d . . . . .
H2A H 0.708995 0.801427 0.774978 0.020 Uiso 1 1 calc R U . . .
H2B H 0.769733 0.727575 0.692669 0.020 Uiso 1 1 calc R U . . .
C3 C 0.5332(3) 0.5294(2) 0.6517(3) 0.0151(6) Uani 1 1 d . . . . .
H3 H 0.568462 0.500136 0.729765 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6186(3) 0.8819(2) 0.5691(3) 0.0160(6) Uani 1 1 d . . . . .
H4 H 0.670712 0.919888 0.631044 0.019 Uiso 1 1 calc R U . . .
C5 C 0.3993(3) 0.49892(19) 0.4320(3) 0.0133(6) Uani 1 1 d . . . . .
C6 C 0.4674(3) 0.4692(2) 0.5518(3) 0.0142(6) Uani 1 1 d . . . . .
C7 C 0.4694(3) 0.3728(2) 0.5811(3) 0.0183(6) Uani 1 1 d . . . . .
H7 H 0.516081 0.352280 0.660594 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4059(3) 0.3079(2) 0.4981(3) 0.0193(6) Uani 1 1 d . . . . .
H8 H 0.408282 0.243309 0.519843 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3377(3) 0.3380(2) 0.3812(3) 0.0183(6) Uani 1 1 d . . . . .
H9 H 0.292915 0.293667 0.323112 0.022 Uiso 1 1 calc R U . . .
C10 C 0.3348(3) 0.4316(2) 0.3491(3) 0.0157(6) Uani 1 1 d . . . . .
H10 H 0.287838 0.450643 0.268948 0.019 Uiso 1 1 calc R U . . .
C11 C 0.4851(3) 0.8819(2) 0.3467(3) 0.0148(6) Uani 1 1 d . . . . .
C12 C 0.5522(3) 0.9280(2) 0.4565(3) 0.0178(6) Uani 1 1 d . . . . .
C13 C 0.5572(3) 1.0266(2) 0.4568(3) 0.0219(7) Uani 1 1 d . . . . .
H13 H 0.604398 1.057858 0.528911 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4957(3) 1.0792(2) 0.3560(3) 0.0256(7) Uani 1 1 d . . . . .
H14 H 0.498381 1.145674 0.359035 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4295(3) 1.0328(2) 0.2497(3) 0.0250(7) Uani 1 1 d . . . . .
H15 H 0.386307 1.068114 0.179455 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4256(3) 0.9364(2) 0.2447(3) 0.0199(6) Uani 1 1 d . . . . .
H16 H 0.381428 0.906360 0.170155 0.024 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 O1 2.012(2) . ?
Sn1 O2 2.013(2) . ?
Sn1 N1 2.142(2) . ?
Sn1 N2 2.145(2) . ?
Sn1 Cl2 2.4190(8) . ?
Sn1 Cl1 2.4237(8) . ?
O1 C5 1.345(3) . ?
O2 C11 1.345(3) . ?
N1 C3 1.277(4) . ?
N1 C1 1.466(4) . ?
N2 C4 1.285(4) . ?
N2 C2 1.464(4) . ?
C1 C2 1.529(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C6 1.446(4) . ?
C3 H3 0.9500 . ?
C4 C12 1.440(4) . ?
C4 H4 0.9500 . ?
C5 C10 1.398(4) . ?
C5 C6 1.418(4) . ?
C6 C7 1.412(4) . ?
C7 C8 1.371(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.395(4) . ?
C11 C12 1.419(4) . ?
C12 C13 1.408(4) . ?
C13 C14 1.377(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 O2 102.17(8) . . ?
O1 Sn1 N1 91.15(8) . . ?
O2 Sn1 N1 166.34(8) . . ?
O1 Sn1 N2 169.11(9) . . ?
O2 Sn1 N2 88.69(9) . . ?
N1 Sn1 N2 78.05(9) . . ?
O1 Sn1 Cl2 89.33(7) . . ?
O2 Sn1 Cl2 92.54(7) . . ?
N1 Sn1 Cl2 90.60(7) . . ?
N2 Sn1 Cl2 89.35(7) . . ?
O1 Sn1 Cl1 89.43(6) . . ?
O2 Sn1 Cl1 90.68(7) . . ?
N1 Sn1 Cl1 86.39(7) . . ?
N2 Sn1 Cl1 91.29(7) . . ?
Cl2 Sn1 Cl1 176.72(3) . . ?
C5 O1 Sn1 124.54(17) . . ?
C11 O2 Sn1 124.67(18) . . ?
C3 N1 C1 122.8(3) . . ?
C3 N1 Sn1 122.8(2) . . ?
C1 N1 Sn1 114.27(18) . . ?
C4 N2 C2 122.0(2) . . ?
C4 N2 Sn1 124.1(2) . . ?
C2 N2 Sn1 113.90(17) . . ?
N1 C1 C2 109.7(2) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 109.5(2) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N1 C3 C6 126.5(3) . . ?
N1 C3 H3 116.7 . . ?
C6 C3 H3 116.7 . . ?
N2 C4 C12 125.9(3) . . ?
N2 C4 H4 117.0 . . ?
C12 C4 H4 117.0 . . ?
O1 C5 C10 116.0(2) . . ?
O1 C5 C6 125.5(3) . . ?
C10 C5 C6 118.5(3) . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 C3 115.3(3) . . ?
C5 C6 C3 126.0(3) . . ?
C8 C7 C6 122.0(3) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 119.0(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C5 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C5 C10 H10 119.3 . . ?
O2 C11 C16 117.1(3) . . ?
O2 C11 C12 124.4(3) . . ?
C16 C11 C12 118.5(3) . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 C4 116.3(3) . . ?
C11 C12 C4 125.2(3) . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 118.6(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?

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
C3 N1 C1 C2 144.6(3) . . . . ?
Sn1 N1 C1 C2 -31.7(3) . . . . ?
C4 N2 C2 C1 144.9(3) . . . . ?
Sn1 N2 C2 C1 -34.1(3) . . . . ?
N1 C1 C2 N2 42.2(3) . . . . ?
C1 N1 C3 C6 177.1(3) . . . . ?
Sn1 N1 C3 C6 -6.9(5) . . . . ?
C2 N2 C4 C12 177.7(3) . . . . ?
Sn1 N2 C4 C12 -3.5(4) . . . . ?
Sn1 O1 C5 C10 -167.5(2) . . . . ?
Sn1 O1 C5 C6 14.7(4) . . . . ?
O1 C5 C6 C7 179.2(3) . . . . ?
C10 C5 C6 C7 1.4(4) . . . . ?
O1 C5 C6 C3 1.5(5) . . . . ?
C10 C5 C6 C3 -176.3(3) . . . . ?
N1 C3 C6 C7 176.8(3) . . . . ?
N1 C3 C6 C5 -5.4(5) . . . . ?
C5 C6 C7 C8 -1.2(5) . . . . ?
C3 C6 C7 C8 176.8(3) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C5 -0.1(5) . . . . ?
O1 C5 C10 C9 -178.9(3) . . . . ?
C6 C5 C10 C9 -0.9(5) . . . . ?
Sn1 O2 C11 C16 -156.0(2) . . . . ?
Sn1 O2 C11 C12 26.9(4) . . . . ?
O2 C11 C12 C13 176.3(3) . . . . ?
C16 C11 C12 C13 -0.8(4) . . . . ?
O2 C11 C12 C4 -2.8(5) . . . . ?
C16 C11 C12 C4 -179.9(3) . . . . ?
N2 C4 C12 C13 171.5(3) . . . . ?
N2 C4 C12 C11 -9.4(5) . . . . ?
C11 C12 C13 C14 2.1(5) . . . . ?
C4 C12 C13 C14 -178.7(3) . . . . ?
C12 C13 C14 C15 -1.6(5) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C14 C15 C16 C11 1.5(5) . . . . ?
O2 C11 C16 C15 -178.3(3) . . . . ?
C12 C11 C16 C15 -1.0(5) . . . . ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_mo_mz_az81fresh_hulla_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2333521'
loop_
_audit_author_name
_audit_author_address
'Martin Zabransky'
;Charles University
Czech Republic
;
_audit_update_record             
;
2024-02-18 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H46 Cl2 N2 O2 Sn'
_chemical_formula_sum            'C36 H46 Cl2 N2 O2 Sn'
_chemical_formula_weight         728.34

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'
Cl Cl 0.1484 0.1585 '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                   11.2684(8)
_cell_length_b                   13.0888(9)
_cell_length_c                   13.5358(11)
_cell_angle_alpha                75.089(3)
_cell_angle_beta                 75.968(3)
_cell_angle_gamma                88.152(3)
_cell_volume                     1870.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9098
_cell_measurement_theta_min      2.4243
_cell_measurement_theta_max      28.3350

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   0.707
_exptl_transmission_factor_max   0.746
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    0.857
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Kappa goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            124490
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.864
_diffrn_reflns_theta_max         28.426
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9370
_reflns_number_gt                8716
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v8.5.1.2 Release'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2018)'
_computing_publication_material  'PLATON (Spek, 2018)'
_refine_special_details          
'SQUEEZE,disorder of two of the four tert-butyl groups'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+5.4616P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9370
_refine_ls_number_parameters     462
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.149
_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 0.70947(2) 0.38767(2) 0.65558(2) 0.02109(7) Uani 1 1 d . . . . .
Cl1 Cl 0.78199(7) 0.51556(7) 0.72967(7) 0.03061(17) Uani 1 1 d . . . . .
Cl2 Cl 0.63779(7) 0.25878(6) 0.58051(7) 0.03112(17) Uani 1 1 d . . . . .
O1 O 0.5531(2) 0.36470(18) 0.7670(2) 0.0291(5) Uani 1 1 d . . . . .
O2 O 0.8211(2) 0.28165(18) 0.71688(18) 0.0269(5) Uani 1 1 d . . . . .
N1 N 0.6299(2) 0.5171(2) 0.5621(2) 0.0245(5) Uani 1 1 d . . . . .
N2 N 0.8501(2) 0.4329(2) 0.5122(2) 0.0228(5) Uani 1 1 d . . . . .
C1 C 0.7055(3) 0.5634(2) 0.4611(3) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.8216(3) 0.5200(2) 0.4351(3) 0.0243(6) Uani 1 1 d . . . . .
C3 C 0.5313(3) 0.5611(2) 0.6034(3) 0.0278(7) Uani 1 1 d . . . . .
H3 H 0.508140 0.623344 0.559049 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9418(3) 0.3730(3) 0.4901(3) 0.0252(6) Uani 1 1 d . . . . .
H4 H 0.995027 0.395334 0.421870 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4687(3) 0.4360(2) 0.7861(3) 0.0257(6) Uani 1 1 d . . . . .
C6 C 0.4544(3) 0.5275(3) 0.7067(3) 0.0266(6) Uani 1 1 d . . . . .
C7 C 0.3570(3) 0.5959(3) 0.7299(3) 0.0327(8) Uani 1 1 d . . . . .
H7 H 0.347024 0.656304 0.676330 0.039 Uiso 1 1 calc R U . . .
C8 C 0.2777(3) 0.5778(3) 0.8266(3) 0.0365(8) Uani 1 1 d . . . . .
C9 C 0.2957(3) 0.4881(3) 0.9032(3) 0.0346(8) Uani 1 1 d . . . . .
H9 H 0.240866 0.474642 0.970947 0.041 Uiso 1 1 calc R U . . .
C10 C 0.3890(3) 0.4170(3) 0.8869(3) 0.0292(7) Uani 1 1 d . . . . .
C11 C 0.9083(3) 0.2313(2) 0.6631(3) 0.0238(6) Uani 1 1 d . . . . .
C12 C 0.9714(3) 0.2771(2) 0.5575(3) 0.0239(6) Uani 1 1 d . . . . .
C13 C 1.0725(3) 0.2260(3) 0.5081(3) 0.0296(7) Uani 1 1 d . . . . .
H13 H 1.115532 0.258740 0.437837 0.036 Uiso 1 1 calc R U . . .
C14 C 1.1101(3) 0.1303(3) 0.5590(3) 0.0321(7) Uani 1 1 d . . . . .
C15 C 1.0425(3) 0.0854(3) 0.6620(3) 0.0298(7) Uani 1 1 d . . . . .
H15 H 1.066298 0.018376 0.697501 0.036 Uiso 1 1 calc R U . . .
C16 C 0.9432(3) 0.1313(2) 0.7164(3) 0.0264(6) Uani 1 1 d . . . . .
C17 C 0.9010(3) 0.5641(3) 0.3380(3) 0.0299(7) Uani 1 1 d . . . . .
H17 H 0.980194 0.536487 0.320983 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8661(3) 0.6471(3) 0.2664(3) 0.0360(8) Uani 1 1 d . . . . .
H18 H 0.920966 0.676644 0.200292 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7503(4) 0.6876(3) 0.2911(3) 0.0413(9) Uani 1 1 d . . . . .
H19 H 0.725915 0.744105 0.240971 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6710(3) 0.6470(3) 0.3868(3) 0.0334(8) Uani 1 1 d . . . . .
H20 H 0.592256 0.675751 0.402772 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1709(4) 0.6516(4) 0.8518(4) 0.0504(8) Uani 1 1 d D U . . .
C22A C 0.0807(5) 0.6515(6) 0.7896(6) 0.0569(12) Uani 0.755(6) 1 d D U P A 1
H22A H 0.043941 0.580281 0.807115 0.085 Uiso 0.755(6) 1 calc R U P A 1
H22B H 0.121295 0.672921 0.714324 0.085 Uiso 0.755(6) 1 calc R U P A 1
H22C H 0.016568 0.701320 0.805698 0.085 Uiso 0.755(6) 1 calc R U P A 1
C23A C 0.2311(5) 0.7699(5) 0.8217(6) 0.0534(12) Uani 0.755(6) 1 d D U P A 1
H23A H 0.268393 0.792001 0.745834 0.080 Uiso 0.755(6) 1 calc R U P A 1
H23B H 0.293905 0.770016 0.860629 0.080 Uiso 0.755(6) 1 calc R U P A 1
H23C H 0.167331 0.819050 0.840401 0.080 Uiso 0.755(6) 1 calc R U P A 1
C24A C 0.1124(6) 0.6325(5) 0.9690(5) 0.0541(12) Uani 0.755(6) 1 d D U P A 1
H24A H 0.055452 0.688769 0.980628 0.081 Uiso 0.755(6) 1 calc R U P A 1
H24B H 0.176226 0.632249 1.006962 0.081 Uiso 0.755(6) 1 calc R U P A 1
H24C H 0.067829 0.563979 0.994805 0.081 Uiso 0.755(6) 1 calc R U P A 1
C22B C 0.0586(10) 0.5825(11) 0.8575(15) 0.049(2) Uani 0.245(6) 1 d D U P A 2
H22D H 0.052321 0.518319 0.915167 0.073 Uiso 0.245(6) 1 calc R U P A 2
H22E H 0.068816 0.563079 0.790758 0.073 Uiso 0.245(6) 1 calc R U P A 2
H22F H -0.015987 0.622676 0.870123 0.073 Uiso 0.245(6) 1 calc R U P A 2
C23B C 0.1679(14) 0.7417(11) 0.7446(10) 0.049(2) Uani 0.245(6) 1 d D U P A 2
H23D H 0.127525 0.712294 0.701058 0.074 Uiso 0.245(6) 1 calc R U P A 2
H23E H 0.251841 0.764866 0.705326 0.074 Uiso 0.245(6) 1 calc R U P A 2
H23F H 0.122665 0.802160 0.762687 0.074 Uiso 0.245(6) 1 calc R U P A 2
C24B C 0.1609(16) 0.6891(14) 0.9434(12) 0.052(2) Uani 0.245(6) 1 d D U P A 2
H24D H 0.093435 0.738028 0.949129 0.077 Uiso 0.245(6) 1 calc R U P A 2
H24E H 0.237526 0.725864 0.937935 0.077 Uiso 0.245(6) 1 calc R U P A 2
H24F H 0.144918 0.629079 1.006012 0.077 Uiso 0.245(6) 1 calc R U P A 2
C25 C 1.2198(4) 0.0758(3) 0.5038(4) 0.0499(8) Uani 1 1 d D U . . .
C26A C 1.1962(8) 0.0712(8) 0.3979(7) 0.0573(16) Uani 0.505(6) 1 d D U P B 1
H26A H 1.173014 0.141053 0.361647 0.086 Uiso 0.505(6) 1 calc R U P B 1
H26B H 1.129757 0.019416 0.410363 0.086 Uiso 0.505(6) 1 calc R U P B 1
H26C H 1.270674 0.050150 0.354006 0.086 Uiso 0.505(6) 1 calc R U P B 1
C27A C 1.3320(7) 0.1425(7) 0.4853(8) 0.0536(15) Uani 0.505(6) 1 d D U P B 1
H27A H 1.404330 0.105505 0.457375 0.080 Uiso 0.505(6) 1 calc R U P B 1
H27B H 1.338302 0.155652 0.551916 0.080 Uiso 0.505(6) 1 calc R U P B 1
H27C H 1.327011 0.209973 0.434430 0.080 Uiso 0.505(6) 1 calc R U P B 1
C28A C 1.2274(9) -0.0370(6) 0.5674(8) 0.0577(16) Uani 0.505(6) 1 d D U P B 1
H28A H 1.293249 -0.072406 0.528160 0.087 Uiso 0.505(6) 1 calc R U P B 1
H28B H 1.149458 -0.075154 0.580321 0.087 Uiso 0.505(6) 1 calc R U P B 1
H28C H 1.244460 -0.036399 0.634919 0.087 Uiso 0.505(6) 1 calc R U P B 1
C26B C 1.1805(8) -0.0329(6) 0.5017(9) 0.0551(15) Uani 0.495(6) 1 d D U P B 2
H26D H 1.122594 -0.025854 0.456951 0.083 Uiso 0.495(6) 1 calc R U P B 2
H26E H 1.140993 -0.073097 0.573466 0.083 Uiso 0.495(6) 1 calc R U P B 2
H26F H 1.252354 -0.070143 0.473459 0.083 Uiso 0.495(6) 1 calc R U P B 2
C27B C 1.2874(9) 0.1378(8) 0.3946(7) 0.0622(17) Uani 0.495(6) 1 d D U P B 2
H27D H 1.358798 0.098920 0.368556 0.093 Uiso 0.495(6) 1 calc R U P B 2
H27E H 1.314257 0.207097 0.397881 0.093 Uiso 0.495(6) 1 calc R U P B 2
H27F H 1.232649 0.147600 0.346824 0.093 Uiso 0.495(6) 1 calc R U P B 2
C28B C 1.3165(8) 0.0560(8) 0.5727(8) 0.0558(16) Uani 0.495(6) 1 d D U P B 2
H28D H 1.382748 0.014037 0.543025 0.084 Uiso 0.495(6) 1 calc R U P B 2
H28E H 1.276844 0.017509 0.644987 0.084 Uiso 0.495(6) 1 calc R U P B 2
H28F H 1.350272 0.123956 0.572903 0.084 Uiso 0.495(6) 1 calc R U P B 2
C29 C 0.4051(3) 0.3215(3) 0.9771(3) 0.0336(7) Uani 1 1 d . . . . .
C30 C 0.3078(5) 0.3158(4) 1.0792(4) 0.0593(13) Uani 1 1 d . . . . .
H30A H 0.226461 0.308167 1.067374 0.089 Uiso 1 1 calc R U . . .
H30B H 0.312557 0.380794 1.101503 0.089 Uiso 1 1 calc R U . . .
H30C H 0.321871 0.254830 1.134253 0.089 Uiso 1 1 calc R U . . .
C31 C 0.5316(4) 0.3317(4) 0.9985(4) 0.0490(10) Uani 1 1 d . . . . .
H31A H 0.537427 0.397703 1.018846 0.073 Uiso 1 1 calc R U . . .
H31B H 0.595537 0.332405 0.934659 0.073 Uiso 1 1 calc R U . . .
H31C H 0.542522 0.271587 1.055739 0.073 Uiso 1 1 calc R U . . .
C32 C 0.3947(4) 0.2168(3) 0.9487(3) 0.0399(9) Uani 1 1 d . . . . .
H32A H 0.411479 0.158263 1.004728 0.060 Uiso 1 1 calc R U . . .
H32B H 0.454068 0.217778 0.882200 0.060 Uiso 1 1 calc R U . . .
H32C H 0.311783 0.207458 0.940890 0.060 Uiso 1 1 calc R U . . .
C33 C 0.8732(3) 0.0764(3) 0.8302(3) 0.0310(7) Uani 1 1 d . . . . .
C34 C 0.9206(4) -0.0343(3) 0.8676(4) 0.0424(9) Uani 1 1 d . . . . .
H34A H 1.006531 -0.028658 0.869336 0.064 Uiso 1 1 calc R U . . .
H34B H 0.913715 -0.076579 0.818942 0.064 Uiso 1 1 calc R U . . .
H34C H 0.871870 -0.068578 0.938375 0.064 Uiso 1 1 calc R U . . .
C35 C 0.8908(5) 0.1409(3) 0.9049(3) 0.0454(10) Uani 1 1 d . . . . .
H35A H 0.861222 0.212410 0.882660 0.068 Uiso 1 1 calc R U . . .
H35B H 0.977898 0.145123 0.903498 0.068 Uiso 1 1 calc R U . . .
H35C H 0.844573 0.106796 0.976669 0.068 Uiso 1 1 calc R U . . .
C36 C 0.7366(4) 0.0628(3) 0.8368(4) 0.0441(10) Uani 1 1 d . . . . .
H36A H 0.695524 0.021361 0.907602 0.066 Uiso 1 1 calc R U . . .
H36B H 0.726755 0.025920 0.784705 0.066 Uiso 1 1 calc R U . . .
H36C H 0.700341 0.132512 0.822387 0.066 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 O1 1.996(2) . ?
Sn1 O2 1.999(2) . ?
Sn1 N2 2.146(3) . ?
Sn1 N1 2.150(3) . ?
Sn1 Cl1 2.4136(9) . ?
Sn1 Cl2 2.4287(9) . ?
O1 C5 1.338(4) . ?
O2 C11 1.337(4) . ?
N1 C3 1.305(4) . ?
N1 C1 1.416(4) . ?
N2 C4 1.301(4) . ?
N2 C2 1.420(4) . ?
C1 C20 1.399(5) . ?
C1 C2 1.411(4) . ?
C2 C17 1.390(5) . ?
C3 C6 1.421(5) . ?
C3 H3 0.9500 . ?
C4 C12 1.432(4) . ?
C4 H4 0.9500 . ?
C5 C10 1.406(5) . ?
C5 C6 1.422(5) . ?
C6 C7 1.421(4) . ?
C7 C8 1.361(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(5) . ?
C8 C21 1.548(5) . ?
C9 C10 1.396(5) . ?
C9 H9 0.9500 . ?
C10 C29 1.547(5) . ?
C11 C12 1.415(5) . ?
C11 C16 1.416(4) . ?
C12 C13 1.416(4) . ?
C13 C14 1.373(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(5) . ?
C14 C25 1.538(5) . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C16 C33 1.546(5) . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C24B 1.425(11) . ?
C21 C22A 1.470(7) . ?
C21 C24A 1.520(8) . ?
C21 C22B 1.554(10) . ?
C21 C23A 1.622(7) . ?
C21 C23B 1.624(10) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 C27A 1.492(9) . ?
C25 C26B 1.513(8) . ?
C25 C27B 1.516(9) . ?
C25 C28A 1.518(9) . ?
C25 C26A 1.537(9) . ?
C25 C28B 1.573(9) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 C30 1.529(6) . ?
C29 C32 1.530(5) . ?
C29 C31 1.539(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.524(6) . ?
C33 C34 1.531(5) . ?
C33 C36 1.533(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
O1 Sn1 O2 104.20(9) . . ?
O1 Sn1 N2 166.13(9) . . ?
O2 Sn1 N2 89.19(9) . . ?
O1 Sn1 N1 89.43(10) . . ?
O2 Sn1 N1 166.06(10) . . ?
N2 Sn1 N1 77.42(10) . . ?
O1 Sn1 Cl1 91.08(8) . . ?
O2 Sn1 Cl1 89.54(7) . . ?
N2 Sn1 Cl1 92.65(7) . . ?
N1 Sn1 Cl1 87.21(8) . . ?
O1 Sn1 Cl2 89.24(8) . . ?
O2 Sn1 Cl2 90.25(7) . . ?
N2 Sn1 Cl2 87.06(7) . . ?
N1 Sn1 Cl2 92.93(8) . . ?
Cl1 Sn1 Cl2 179.65(3) . . ?
C5 O1 Sn1 127.5(2) . . ?
C11 O2 Sn1 126.0(2) . . ?
C3 N1 C1 122.8(3) . . ?
C3 N1 Sn1 121.4(2) . . ?
C1 N1 Sn1 114.53(19) . . ?
C4 N2 C2 122.1(3) . . ?
C4 N2 Sn1 122.0(2) . . ?
C2 N2 Sn1 114.6(2) . . ?
C20 C1 C2 119.2(3) . . ?
C20 C1 N1 124.1(3) . . ?
C2 C1 N1 116.8(3) . . ?
C17 C2 C1 119.3(3) . . ?
C17 C2 N2 124.0(3) . . ?
C1 C2 N2 116.7(3) . . ?
N1 C3 C6 127.9(3) . . ?
N1 C3 H3 116.0 . . ?
C6 C3 H3 116.0 . . ?
N2 C4 C12 127.1(3) . . ?
N2 C4 H4 116.4 . . ?
C12 C4 H4 116.4 . . ?
O1 C5 C10 118.4(3) . . ?
O1 C5 C6 122.1(3) . . ?
C10 C5 C6 119.5(3) . . ?
C7 C6 C3 114.4(3) . . ?
C7 C6 C5 119.2(3) . . ?
C3 C6 C5 126.3(3) . . ?
C8 C7 C6 122.1(3) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 117.1(3) . . ?
C7 C8 C21 122.2(4) . . ?
C9 C8 C21 120.7(4) . . ?
C10 C9 C8 124.4(4) . . ?
C10 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C9 C10 C5 117.7(3) . . ?
C9 C10 C29 121.2(3) . . ?
C5 C10 C29 121.2(3) . . ?
O2 C11 C12 122.4(3) . . ?
O2 C11 C16 118.3(3) . . ?
C12 C11 C16 119.2(3) . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 C4 126.2(3) . . ?
C13 C12 C4 113.7(3) . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 116.6(3) . . ?
C13 C14 C25 120.9(4) . . ?
C15 C14 C25 122.5(3) . . ?
C16 C15 C14 125.1(3) . . ?
C16 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
C15 C16 C11 117.2(3) . . ?
C15 C16 C33 121.9(3) . . ?
C11 C16 C33 120.8(3) . . ?
C18 C17 C2 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C2 C17 H17 119.6 . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C1 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C1 C20 H20 119.9 . . ?
C22A C21 C24A 112.6(5) . . ?
C24B C21 C8 116.7(7) . . ?
C22A C21 C8 112.0(4) . . ?
C24A C21 C8 113.5(4) . . ?
C24B C21 C22B 113.5(10) . . ?
C8 C21 C22B 101.6(6) . . ?
C22A C21 C23A 108.9(5) . . ?
C24A C21 C23A 102.6(5) . . ?
C8 C21 C23A 106.5(3) . . ?
C24B C21 C23B 115.6(9) . . ?
C8 C21 C23B 108.5(6) . . ?
C22B C21 C23B 98.6(8) . . ?
C21 C22A H22A 109.5 . . ?
C21 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21 C23A H23A 109.5 . . ?
C21 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21 C24A H24A 109.5 . . ?
C21 C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21 C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C21 C22B H22D 109.5 . . ?
C21 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21 C23B H23D 109.5 . . ?
C21 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21 C24B H24D 109.5 . . ?
C21 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C26B C25 C27B 110.7(6) . . ?
C27A C25 C28A 113.6(6) . . ?
C27A C25 C26A 110.0(6) . . ?
C28A C25 C26A 107.7(6) . . ?
C27A C25 C14 108.0(4) . . ?
C26B C25 C14 109.9(4) . . ?
C27B C25 C14 115.8(5) . . ?
C28A C25 C14 110.6(5) . . ?
C26A C25 C14 106.8(5) . . ?
C26B C25 C28B 105.4(6) . . ?
C27B C25 C28B 106.1(6) . . ?
C14 C25 C28B 108.3(4) . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C27A H27A 109.5 . . ?
C25 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C28A H28A 109.5 . . ?
C25 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C25 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25 C27B H27D 109.5 . . ?
C25 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25 C28B H28D 109.5 . . ?
C25 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C25 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30 C29 C32 106.6(3) . . ?
C30 C29 C31 108.3(4) . . ?
C32 C29 C31 109.5(3) . . ?
C30 C29 C10 112.2(3) . . ?
C32 C29 C10 111.3(3) . . ?
C31 C29 C10 108.9(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C34 107.8(3) . . ?
C35 C33 C36 110.2(3) . . ?
C34 C33 C36 106.9(3) . . ?
C35 C33 C16 109.8(3) . . ?
C34 C33 C16 111.3(3) . . ?
C36 C33 C16 110.7(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C3 N1 C1 C20 -14.1(5) . . . . ?
Sn1 N1 C1 C20 178.7(3) . . . . ?
C3 N1 C1 C2 166.8(3) . . . . ?
Sn1 N1 C1 C2 -0.4(4) . . . . ?
C20 C1 C2 C17 2.5(5) . . . . ?
N1 C1 C2 C17 -178.4(3) . . . . ?
C20 C1 C2 N2 -177.9(3) . . . . ?
N1 C1 C2 N2 1.2(4) . . . . ?
C4 N2 C2 C17 -14.9(5) . . . . ?
Sn1 N2 C2 C17 178.1(3) . . . . ?
C4 N2 C2 C1 165.5(3) . . . . ?
Sn1 N2 C2 C1 -1.4(4) . . . . ?
C1 N1 C3 C6 -174.1(3) . . . . ?
Sn1 N1 C3 C6 -7.8(5) . . . . ?
C2 N2 C4 C12 -172.6(3) . . . . ?
Sn1 N2 C4 C12 -6.6(4) . . . . ?
Sn1 O1 C5 C10 -157.8(2) . . . . ?
Sn1 O1 C5 C6 24.8(4) . . . . ?
N1 C3 C6 C7 176.8(3) . . . . ?
N1 C3 C6 C5 -1.5(6) . . . . ?
O1 C5 C6 C7 175.2(3) . . . . ?
C10 C5 C6 C7 -2.1(5) . . . . ?
O1 C5 C6 C3 -6.5(5) . . . . ?
C10 C5 C6 C3 176.1(3) . . . . ?
C3 C6 C7 C8 -177.4(3) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
C6 C7 C8 C21 -179.5(4) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C21 C8 C9 C10 179.5(4) . . . . ?
C8 C9 C10 C5 -1.1(6) . . . . ?
C8 C9 C10 C29 178.0(3) . . . . ?
O1 C5 C10 C9 -175.3(3) . . . . ?
C6 C5 C10 C9 2.1(5) . . . . ?
O1 C5 C10 C29 5.5(5) . . . . ?
C6 C5 C10 C29 -177.0(3) . . . . ?
Sn1 O2 C11 C12 30.0(4) . . . . ?
Sn1 O2 C11 C16 -153.8(2) . . . . ?
O2 C11 C12 C13 172.6(3) . . . . ?
C16 C11 C12 C13 -3.6(5) . . . . ?
O2 C11 C12 C4 -9.0(5) . . . . ?
C16 C11 C12 C4 174.8(3) . . . . ?
N2 C4 C12 C11 -2.7(5) . . . . ?
N2 C4 C12 C13 175.9(3) . . . . ?
C11 C12 C13 C14 1.9(5) . . . . ?
C4 C12 C13 C14 -176.7(3) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C12 C13 C14 C25 179.7(3) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C25 C14 C15 C16 179.4(3) . . . . ?
C14 C15 C16 C11 -0.2(5) . . . . ?
C14 C15 C16 C33 -180.0(3) . . . . ?
O2 C11 C16 C15 -173.6(3) . . . . ?
C12 C11 C16 C15 2.7(4) . . . . ?
O2 C11 C16 C33 6.2(4) . . . . ?
C12 C11 C16 C33 -177.5(3) . . . . ?
C1 C2 C17 C18 -1.8(5) . . . . ?
N2 C2 C17 C18 178.7(3) . . . . ?
C2 C17 C18 C19 0.0(6) . . . . ?
C17 C18 C19 C20 1.1(6) . . . . ?
C18 C19 C20 C1 -0.4(6) . . . . ?
C2 C1 C20 C19 -1.4(5) . . . . ?
N1 C1 C20 C19 179.5(3) . . . . ?
C7 C8 C21 C24B -128.4(10) . . . . ?
C9 C8 C21 C24B 52.1(11) . . . . ?
C7 C8 C21 C22A 64.6(6) . . . . ?
C9 C8 C21 C22A -114.9(5) . . . . ?
C7 C8 C21 C24A -166.5(5) . . . . ?
C9 C8 C21 C24A 14.0(6) . . . . ?
C7 C8 C21 C22B 107.6(8) . . . . ?
C9 C8 C21 C22B -71.9(8) . . . . ?
C7 C8 C21 C23A -54.4(6) . . . . ?
C9 C8 C21 C23A 126.1(5) . . . . ?
C7 C8 C21 C23B 4.3(8) . . . . ?
C9 C8 C21 C23B -175.2(7) . . . . ?
C13 C14 C25 C27A 66.3(6) . . . . ?
C15 C14 C25 C27A -114.6(6) . . . . ?
C13 C14 C25 C26B -122.1(6) . . . . ?
C15 C14 C25 C26B 57.0(7) . . . . ?
C13 C14 C25 C27B 4.2(7) . . . . ?
C15 C14 C25 C27B -176.7(6) . . . . ?
C13 C14 C25 C28A -168.9(5) . . . . ?
C15 C14 C25 C28A 10.2(7) . . . . ?
C13 C14 C25 C26A -51.9(6) . . . . ?
C15 C14 C25 C26A 127.2(5) . . . . ?
C13 C14 C25 C28B 123.3(5) . . . . ?
C15 C14 C25 C28B -57.7(6) . . . . ?
C9 C10 C29 C30 1.3(5) . . . . ?
C5 C10 C29 C30 -179.6(4) . . . . ?
C9 C10 C29 C32 120.7(4) . . . . ?
C5 C10 C29 C32 -60.2(4) . . . . ?
C9 C10 C29 C31 -118.5(4) . . . . ?
C5 C10 C29 C31 60.6(4) . . . . ?
C15 C16 C33 C35 114.4(4) . . . . ?
C11 C16 C33 C35 -65.4(4) . . . . ?
C15 C16 C33 C34 -4.9(5) . . . . ?
C11 C16 C33 C34 175.3(3) . . . . ?
C15 C16 C33 C36 -123.7(4) . . . . ?
C11 C16 C33 C36 56.5(4) . . . . ?

_refine_diff_density_max         1.841
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.095



