# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rj200526Sn8_7
_database_code_depnum_ccdc_archive 'CCDC 2078257'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-04-17 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H14 Cl4 N4 Sn2'
_chemical_formula_weight         617.47

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5798(3)
_cell_length_b                   15.3141(5)
_cell_length_c                   15.8858(6)
_cell_angle_alpha                115.173(2)
_cell_angle_beta                 95.224(2)
_cell_angle_gamma                106.201(2)
_cell_volume                     1965.58(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    66961
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    3.089
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4353
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.584
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            66961
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.1235
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         27.590
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9078
_reflns_number_gt                6655
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0159P)²+0.5908P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9078
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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 0.32914(3) 0.38807(2) 0.53691(2) 0.01617(7) Uani 1 1 d . . . . .
Cl1 Cl 0.37986(11) 0.85664(9) 0.76253(7) 0.0277(2) Uani 1 1 d . . . . .
N1 N 0.5077(4) 0.5108(2) 0.7091(2) 0.0207(8) Uani 1 1 d . . . . .
C1 C 0.4370(4) 0.5328(3) 0.7803(3) 0.0210(9) Uani 1 1 d . . . . .
Sn2 Sn 0.40205(3) 0.82681(2) 0.90804(2) 0.01926(7) Uani 1 1 d . . . . .
Cl2 Cl 0.15434(11) 0.67820(8) 0.83410(8) 0.0292(2) Uani 1 1 d . . . . .
N2 N 0.2048(4) 0.4357(3) 0.6632(2) 0.0214(8) Uani 1 1 d . . . . .
C2 C 0.6571(5) 0.5433(3) 0.7324(3) 0.0268(10) Uani 1 1 d . . . . .
H2 H 0.708274 0.528575 0.682358 0.032 Uiso 1 1 calc R U . . .
Sn3 Sn 0.18133(3) 0.10435(2) 0.46116(2) 0.01601(7) Uani 1 1 d . . . . .
Cl3 Cl 0.28194(11) 0.95371(8) 0.99128(7) 0.0243(2) Uani 1 1 d . . . . .
N3 N 0.0693(3) 0.3519(2) 0.4753(2) 0.0195(7) Uani 1 1 d . . . . .
C3 C 0.7412(5) 0.5979(3) 0.8269(3) 0.0313(11) Uani 1 1 d . . . . .
H3 H 0.847301 0.618601 0.841250 0.038 Uiso 1 1 calc R U . . .
Cl05 Cl 0.15634(11) -0.04811(7) 0.48587(7) 0.0217(2) Uani 1 1 d . . . . .
Cl5 Cl 0.13460(11) 0.70375(9) 1.21508(7) 0.0318(3) Uani 1 1 d . . . . .
N5 N 0.2714(3) 0.2039(2) 0.6479(2) 0.0173(7) Uani 1 1 d . . . . .
C5 C 0.5117(5) 0.5886(3) 0.8763(3) 0.0257(10) Uani 1 1 d . . . . .
H5 H 0.458315 0.604334 0.925109 0.031 Uiso 1 1 calc R U . . .
Sn4 Sn 0.11485(3) 0.66632(2) 1.04387(2) 0.01893(7) Uani 1 1 d . . . . .
Cl4 Cl 0.20630(11) 0.51947(8) 0.99844(7) 0.0262(2) Uani 1 1 d . . . . .
N4 N 0.2361(3) 0.2866(2) 0.3492(2) 0.0188(7) Uani 1 1 d . . . . .
C4 C 0.6668(5) 0.6209(3) 0.8990(3) 0.0298(11) Uani 1 1 d . . . . .
H4 H 0.721492 0.658914 0.964136 0.036 Uiso 1 1 calc R U . . .
Cl06 Cl 0.34966(11) 0.55034(7) 0.53184(7) 0.0228(2) Uani 1 1 d . . . . .
Cl6 Cl 0.38151(11) 0.78618(8) 1.08812(7) 0.0249(2) Uani 1 1 d . . . . .
N6 N 0.4462(3) 0.1606(2) 0.5221(2) 0.0182(7) Uani 1 1 d . . . . .
C6 C 0.2724(4) 0.4891(3) 0.7517(3) 0.0214(9) Uani 1 1 d . . . . .
H6 H 0.216322 0.500628 0.799219 0.026 Uiso 1 1 calc R U . . .
N7 N 0.2943(3) 0.0176(2) 0.3394(2) 0.0184(7) Uani 1 1 d . . . . .
C7 C 0.0401(4) 0.3911(3) 0.6356(3) 0.0279(10) Uani 1 1 d . . . . .
H7A H -0.001832 0.430042 0.687879 0.033 Uiso 1 1 calc R U . . .
H7B H 0.005846 0.318337 0.622482 0.033 Uiso 1 1 calc R U . . .
N8 N -0.0011(4) -0.0160(2) 0.2883(2) 0.0206(8) Uani 1 1 d . . . . .
C8 C -0.0107(4) 0.3980(3) 0.5466(3) 0.0262(10) Uani 1 1 d . . . . .
H8A H -0.120021 0.360783 0.520564 0.031 Uiso 1 1 calc R U . . .
H8B H 0.010815 0.471025 0.562246 0.031 Uiso 1 1 calc R U . . .
C9 C 0.0043(4) 0.2968(3) 0.3871(3) 0.0210(9) Uani 1 1 d . . . . .
H9 H -0.099137 0.283580 0.366548 0.025 Uiso 1 1 calc R U . . .
C10 C 0.0862(4) 0.2534(3) 0.3165(3) 0.0175(9) Uani 1 1 d . . . . .
C11 C 0.3139(4) 0.2452(3) 0.2888(3) 0.0215(9) Uani 1 1 d . . . . .
H11 H 0.419157 0.266748 0.311655 0.026 Uiso 1 1 calc R U . . .
C13 C 0.0960(4) 0.1402(3) 0.1600(3) 0.0237(9) Uani 1 1 d . . . . .
H13 H 0.048833 0.090973 0.094915 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2491(5) 0.1720(3) 0.1942(3) 0.0248(10) Uani 1 1 d . . . . .
H12 H 0.308776 0.143924 0.153209 0.030 Uiso 1 1 calc R U . . .
C14 C 0.0130(4) 0.1819(3) 0.2227(3) 0.0196(9) Uani 1 1 d . . . . .
H14 H -0.092349 0.161564 0.201558 0.023 Uiso 1 1 calc R U . . .
C18 C 0.4010(5) 0.3390(3) 0.8409(3) 0.0235(9) Uani 1 1 d . . . . .
H18 H 0.445250 0.385348 0.907009 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4903(4) 0.3118(3) 0.7771(3) 0.0227(9) Uani 1 1 d . . . . .
H19 H 0.596332 0.338937 0.798721 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5097(4) 0.2161(3) 0.6103(3) 0.0214(9) Uani 1 1 d . . . . .
H20 H 0.615699 0.239620 0.630512 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5333(4) 0.1359(3) 0.4495(3) 0.0238(10) Uani 1 1 d . . . . .
H21A H 0.633355 0.141416 0.478636 0.029 Uiso 1 1 calc R U . . .
H21B H 0.547208 0.184872 0.423019 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4496(4) 0.0276(3) 0.3710(3) 0.0231(9) Uani 1 1 d . . . . .
H22A H 0.497909 0.012662 0.316457 0.028 Uiso 1 1 calc R U . . .
H22B H 0.450963 -0.022248 0.394924 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2275(4) -0.0348(3) 0.2512(3) 0.0210(9) Uani 1 1 d . . . . .
H23 H 0.280369 -0.063871 0.205280 0.025 Uiso 1 1 calc R U . . .
C24 C 0.0695(4) -0.0510(3) 0.2193(3) 0.0201(9) Uani 1 1 d . . . . .
C25 C -0.1427(4) -0.0246(3) 0.2627(3) 0.0240(10) Uani 1 1 d . . . . .
H25 H -0.192952 0.001119 0.311522 0.029 Uiso 1 1 calc R U . . .
C26 C -0.2199(5) -0.0698(3) 0.1675(3) 0.0297(11) Uani 1 1 d . . . . .
H26 H -0.320592 -0.074395 0.151581 0.036 Uiso 1 1 calc R U . . .
C27 C -0.1478(5) -0.1076(3) 0.0970(3) 0.0282(10) Uani 1 1 d . . . . .
H27 H -0.198621 -0.139824 0.031444 0.034 Uiso 1 1 calc R U . . .
C28 C 0.0000(5) -0.0982(3) 0.1224(3) 0.0257(10) Uani 1 1 d . . . . .
H28 H 0.052442 -0.123420 0.074789 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2474(4) 0.2980(3) 0.8071(3) 0.0200(9) Uani 1 1 d . . . . .
H17 H 0.183902 0.315242 0.849271 0.024 Uiso 1 1 calc R U . . .
C16 C 0.1874(4) 0.2305(3) 0.7095(3) 0.0194(9) Uani 1 1 d . . . . .
H16 H 0.081602 0.202254 0.686069 0.023 Uiso 1 1 calc R U . . .
C15 C 0.4217(4) 0.2443(3) 0.6816(3) 0.0189(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 2.377(3) . ?
Sn1 N3 2.406(3) . ?
Sn1 Cl06 2.4740(10) . ?
Cl1 Sn2 2.5417(10) . ?
N1 C2 1.336(5) . ?
N1 C1 1.340(5) . ?
C1 C5 1.386(5) . ?
C1 C6 1.471(5) . ?
Sn2 Cl3 2.4876(10) . ?
Sn2 Cl2 2.5288(11) . ?
N2 C6 1.275(5) . ?
N2 C7 1.472(5) . ?
C2 C3 1.392(6) . ?
C2 H2 0.9500 . ?
Sn3 N7 2.383(3) . ?
Sn3 N6 2.396(3) . ?
Sn3 Cl05 2.4796(10) . ?
N3 C9 1.267(5) . ?
N3 C8 1.465(5) . ?
C3 C4 1.374(6) . ?
C3 H3 0.9500 . ?
Cl5 Sn4 2.5062(11) . ?
N5 C16 1.326(5) . ?
N5 C15 1.350(5) . ?
C5 C4 1.387(6) . ?
C5 H5 0.9500 . ?
Sn4 Cl4 2.4857(10) . ?
Sn4 Cl6 2.5195(10) . ?
N4 C11 1.324(5) . ?
N4 C10 1.350(5) . ?
C4 H4 0.9500 . ?
N6 C20 1.265(5) . ?
N6 C21 1.466(5) . ?
C6 H6 0.9500 . ?
N7 C23 1.269(5) . ?
N7 C22 1.469(4) . ?
C7 C8 1.509(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N8 C25 1.332(5) . ?
N8 C24 1.336(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.459(5) . ?
C9 H9 0.9500 . ?
C10 C14 1.380(5) . ?
C11 C12 1.382(5) . ?
C11 H11 0.9500 . ?
C13 C12 1.384(5) . ?
C13 C14 1.385(6) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C18 C17 1.379(5) . ?
C18 C19 1.389(6) . ?
C18 H18 0.9500 . ?
C19 C15 1.381(5) . ?
C19 H19 0.9500 . ?
C20 C15 1.463(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.505(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.467(5) . ?
C23 H23 0.9500 . ?
C24 C28 1.391(5) . ?
C25 C26 1.391(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.369(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C17 C16 1.395(5) . ?
C17 H17 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
N2 Sn1 N3 69.06(11) . . ?
N2 Sn1 Cl06 89.41(8) . . ?
N3 Sn1 Cl06 80.47(8) . . ?
C2 N1 C1 118.0(3) . . ?
N1 C1 C5 123.1(4) . . ?
N1 C1 C6 116.3(3) . . ?
C5 C1 C6 120.6(4) . . ?
Cl3 Sn2 Cl2 92.51(4) . . ?
Cl3 Sn2 Cl1 92.04(3) . . ?
Cl2 Sn2 Cl1 91.64(4) . . ?
C6 N2 C7 119.5(4) . . ?
C6 N2 Sn1 123.8(3) . . ?
C7 N2 Sn1 116.4(2) . . ?
N1 C2 C3 122.8(4) . . ?
N1 C2 H2 118.6 . . ?
C3 C2 H2 118.6 . . ?
N7 Sn3 N6 69.30(11) . . ?
N7 Sn3 Cl05 81.04(8) . . ?
N6 Sn3 Cl05 87.90(8) . . ?
C9 N3 C8 121.5(3) . . ?
C9 N3 Sn1 122.8(3) . . ?
C8 N3 Sn1 115.7(2) . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C16 N5 C15 118.2(3) . . ?
C1 C5 C4 118.0(4) . . ?
C1 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
Cl4 Sn4 Cl5 94.92(4) . . ?
Cl4 Sn4 Cl6 89.05(3) . . ?
Cl5 Sn4 Cl6 89.98(4) . . ?
C11 N4 C10 117.9(3) . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C20 N6 C21 121.3(3) . . ?
C20 N6 Sn3 122.8(3) . . ?
C21 N6 Sn3 115.5(2) . . ?
N2 C6 C1 120.0(4) . . ?
N2 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C23 N7 C22 120.1(3) . . ?
C23 N7 Sn3 123.4(3) . . ?
C22 N7 Sn3 116.5(2) . . ?
N2 C7 C8 107.2(3) . . ?
N2 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
N2 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
C25 N8 C24 118.3(3) . . ?
N3 C8 C7 108.7(3) . . ?
N3 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
N3 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N3 C9 C10 120.9(3) . . ?
N3 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
N4 C10 C14 122.7(4) . . ?
N4 C10 C9 115.9(3) . . ?
C14 C10 C9 121.4(3) . . ?
N4 C11 C12 123.0(4) . . ?
N4 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C10 C14 C13 118.8(4) . . ?
C10 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C15 C19 C18 118.7(4) . . ?
C15 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N6 C20 C15 120.8(4) . . ?
N6 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
N6 C21 C22 108.3(3) . . ?
N6 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
N6 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
N7 C22 C21 108.8(3) . . ?
N7 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
N7 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N7 C23 C24 120.7(4) . . ?
N7 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
N8 C24 C28 122.6(4) . . ?
N8 C24 C23 116.2(3) . . ?
C28 C24 C23 121.1(4) . . ?
N8 C25 C26 122.7(4) . . ?
N8 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C27 C26 C25 118.7(4) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C24 118.3(4) . . ?
C27 C28 H28 120.8 . . ?
C24 C28 H28 120.8 . . ?
C18 C17 C16 118.5(4) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
N5 C16 C17 123.0(4) . . ?
N5 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
N5 C15 C19 122.6(4) . . ?
N5 C15 C20 116.2(3) . . ?
C19 C15 C20 121.2(4) . . ?

_refine_diff_density_max         0.787
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.160



####################################################################### 
# 
# 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_rj200604Sn0_8
_database_code_depnum_ccdc_archive 'CCDC 2078258'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-04-17 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H24 F6 N4 O8 S2 Sn'
_chemical_formula_weight         745.24

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'
F F 0.0171 0.0103 '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'
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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4888(4)
_cell_length_b                   13.3072(6)
_cell_length_c                   13.3311(6)
_cell_angle_alpha                103.695(2)
_cell_angle_beta                 105.950(2)
_cell_angle_gamma                110.086(2)
_cell_volume                     1414.18(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    42712
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.188
_exptl_absorpt_coefficient_mu    1.141
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.775
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            42712
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         27.628
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6535
_reflns_number_gt                5623
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0687P)²+1.3664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6535
_refine_ls_number_parameters     401
_refine_ls_number_restraints     393
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.087
_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 0.32409(3) 0.91209(2) 0.83376(2) 0.02281(9) Uani 1 1 d . . . . .
H1W' H 0.236(7) 0.690(5) 0.704(4) 0.048(14) Uiso 1 1 d . . . . .
H1W H 0.339(5) 0.759(4) 0.678(3) 0.024(11) Uiso 1 1 d . . . . .
S1 S 0.48838(11) 0.77097(8) 0.50926(7) 0.02893(19) Uani 1 1 d . . . . .
F1 F 0.6081(5) 0.7368(3) 0.2137(2) 0.0740(10) Uani 1 1 d . . . . .
N1 N 0.0626(3) 0.8913(2) 0.7218(2) 0.0256(6) Uani 1 1 d . . . . .
C1 C 0.0683(4) 0.9661(3) 0.6566(3) 0.0311(8) Uani 1 1 d . . . . .
H1A H 0.106322 1.046368 0.706482 0.037 Uiso 1 1 calc R U . . .
H1B H -0.041671 0.940469 0.599459 0.037 Uiso 1 1 calc R U . . .
S2 S 0.55208(10) 0.77530(8) 0.02800(8) 0.02975(19) Uani 1 1 d . . . . .
F2 F 0.6386(6) 0.6257(3) 0.0856(3) 0.0896(12) Uani 1 1 d . . . . .
O2 O 0.4482(4) 0.8235(3) 0.0578(4) 0.0601(10) Uani 1 1 d . . . . .
N2 N 0.3369(3) 0.9766(2) 0.6839(2) 0.0239(6) Uani 1 1 d . . . . .
C2 C 0.1850(4) 0.9592(3) 0.6003(3) 0.0320(8) Uani 1 1 d . . . . .
H2A H 0.136023 0.882953 0.539637 0.038 Uiso 1 1 calc R U . . .
H2B H 0.207159 1.018889 0.566807 0.038 Uiso 1 1 calc R U . . .
O1W O 0.2751(3) 0.7540(2) 0.7033(2) 0.0294(5) Uani 1 1 d . . . . .
F3 F 0.3955(5) 0.6002(3) 0.0719(3) 0.0880(12) Uani 1 1 d . . . . .
O3 O 0.7209(3) 0.8569(3) 0.0770(3) 0.0472(7) Uani 1 1 d . . . . .
N3 N 0.0627(4) 0.7508(3) 0.8398(3) 0.0295(6) Uani 1 1 d . . . . .
C3 C -0.0705(4) 0.8307(3) 0.7248(3) 0.0285(7) Uani 1 1 d . . . . .
H3 H -0.167661 0.833053 0.683599 0.034 Uiso 1 1 calc R U . . .
O5 O 0.4969(4) 0.7493(3) 0.6114(2) 0.0376(6) Uani 1 1 d . . . . .
C5 C 0.0615(5) 0.6871(4) 0.9031(4) 0.0380(9) Uani 1 1 d . . . . .
H5 H 0.159304 0.682230 0.938318 0.046 Uiso 1 1 calc R U . . .
C4 C -0.0778(4) 0.7569(3) 0.7908(3) 0.0269(7) Uani 1 1 d . . . . .
N4 N 0.6142(3) 0.9817(2) 0.8187(2) 0.0231(5) Uani 1 1 d . . . . .
O4 O 0.4911(5) 0.7045(4) -0.0860(3) 0.0636(10) Uani 1 1 d . . . . .
C6 C -0.0772(5) 0.6272(4) 0.9201(4) 0.0412(9) Uani 1 1 d . . . . .
H6 H -0.073641 0.582112 0.965575 0.049 Uiso 1 1 calc R U . . .
O6 O 0.3698(4) 0.8120(3) 0.4709(3) 0.0492(8) Uani 1 1 d . . . . .
C7 C -0.2198(5) 0.6343(3) 0.8699(4) 0.0386(9) Uani 1 1 d . . . . .
H7 H -0.315741 0.594957 0.880609 0.046 Uiso 1 1 calc R U . . .
O7 O 0.6432(4) 0.8303(3) 0.5053(3) 0.0457(7) Uani 1 1 d . . . . .
C8 C -0.2194(5) 0.6997(3) 0.8041(3) 0.0334(8) Uani 1 1 d . . . . .
H8 H -0.315942 0.705656 0.768007 0.040 Uiso 1 1 calc R U . . .
O8 O 0.1514(5) 0.5370(3) 0.6843(3) 0.0550(9) Uani 1 1 d D . . . .
C9 C 0.4698(4) 1.0299(3) 0.6755(3) 0.0262(7) Uani 1 1 d . . . . .
H9 H 0.468880 1.061476 0.618626 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6258(4) 1.0435(3) 0.7526(3) 0.0228(6) Uani 1 1 d . . . . .
C11 C 0.7542(4) 0.9924(3) 0.8899(3) 0.0284(7) Uani 1 1 d . . . . .
H11 H 0.749103 0.949475 0.937550 0.034 Uiso 1 1 calc R U . . .
C12 C 0.9049(4) 1.0628(3) 0.8968(3) 0.0329(8) Uani 1 1 d . . . . .
H12 H 1.001161 1.067983 0.948577 0.039 Uiso 1 1 calc R U . . .
C13 C 0.9151(4) 1.1258(3) 0.8280(3) 0.0329(8) Uani 1 1 d . . . . .
H13 H 1.017870 1.174968 0.831600 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7712(4) 1.1154(3) 0.7534(3) 0.0295(7) Uani 1 1 d . . . . .
H14 H 0.773014 1.156811 0.704331 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4040(7) 0.6277(4) 0.4042(4) 0.0585(12) Uani 1 1 d D U . . .
C15 C 0.5474(7) 0.6787(4) 0.1030(4) 0.0484(11) Uani 1 1 d . . . . .
F4 F 0.2598(9) 0.5574(6) 0.3911(5) 0.0754(11) Uani 0.700(13) 1 d D U P A 1
F5 F 0.3669(10) 0.6363(5) 0.3001(4) 0.0754(11) Uani 0.700(13) 1 d D U P A 1
F6 F 0.4931(14) 0.5743(9) 0.4146(8) 0.096(2) Uani 0.700(13) 1 d D U P A 1
C20 C 0.2567(13) 0.4874(7) 0.6470(8) 0.070(2) Uani 0.676(6) 1 d . . P B 1
H20A H 0.356116 0.506621 0.711563 0.084 Uiso 0.676(6) 1 calc R U P B 1
H20B H 0.289346 0.517130 0.591446 0.084 Uiso 0.676(6) 1 calc R U P B 1
C19 C 0.1515(11) 0.3596(7) 0.5950(9) 0.0606(19) Uani 0.676(6) 1 d . . P B 1
H19A H 0.218135 0.316324 0.597803 0.073 Uiso 0.676(6) 1 calc R U P B 1
H19B H 0.077763 0.336180 0.516251 0.073 Uiso 0.676(6) 1 calc R U P B 1
C18 C 0.0577(11) 0.3424(7) 0.6692(8) 0.0546(18) Uani 0.676(6) 1 d . . P B 1
H18A H 0.089644 0.298386 0.714091 0.065 Uiso 0.676(6) 1 calc R U P B 1
H18B H -0.061123 0.301151 0.624230 0.065 Uiso 0.676(6) 1 calc R U P B 1
C17 C 0.1051(10) 0.4641(6) 0.7443(6) 0.0494(15) Uani 0.676(6) 1 d . . P B 1
H17A H 0.011832 0.468594 0.761468 0.059 Uiso 0.676(6) 1 calc R U P B 1
H17B H 0.197150 0.487823 0.815721 0.059 Uiso 0.676(6) 1 calc R U P B 1
F6A F 0.516(3) 0.592(2) 0.4542(19) 0.096(2) Uani 0.300(13) 1 d D . P A 2
F5A F 0.441(2) 0.6222(12) 0.3186(12) 0.0754(11) Uani 0.300(13) 1 d D . P A 2
F4A F 0.269(2) 0.5664(15) 0.4206(13) 0.0754(11) Uani 0.300(13) 1 d D . P A 2
C17A C 0.193(2) 0.4679(13) 0.7365(13) 0.0494(15) Uani 0.324(6) 1 d D . P B 2
H17C H 0.309(4) 0.490(3) 0.778(5) 0.059 Uiso 0.324(6) 1 d D U P B 2
H17D H 0.156(9) 0.461(4) 0.799(3) 0.059 Uiso 0.324(6) 1 d D U P B 2
C19A C 0.080(2) 0.3691(15) 0.5455(17) 0.0606(19) Uani 0.324(6) 1 d . . P B 2
H19C H 0.158093 0.359621 0.511795 0.073 Uiso 0.324(6) 1 calc R U P B 2
H19D H -0.030754 0.310382 0.493439 0.073 Uiso 0.324(6) 1 calc R U P B 2
C18A C 0.120(2) 0.3544(16) 0.6518(19) 0.0546(18) Uani 0.324(6) 1 d D . P B 2
H18C H 0.197758 0.319606 0.660209 0.065 Uiso 0.324(6) 1 calc R U P B 2
H18D H 0.020831 0.303844 0.657755 0.065 Uiso 0.324(6) 1 calc R U P B 2
C20A C 0.089(3) 0.4774(14) 0.5628(17) 0.070(2) Uani 0.324(6) 1 d . . P B 2
H20C H -0.020578 0.472543 0.526147 0.084 Uiso 0.324(6) 1 calc R U P B 2
H20D H 0.162637 0.519072 0.531280 0.084 Uiso 0.324(6) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O1W 2.195(3) . ?
Sn1 N2 2.370(3) . ?
Sn1 N1 2.400(3) . ?
S1 O7 1.431(3) . ?
S1 O6 1.436(3) . ?
S1 O5 1.443(3) . ?
S1 C16 1.819(5) . ?
F1 C15 1.340(5) . ?
N1 C3 1.262(5) . ?
N1 C1 1.465(4) . ?
C1 C2 1.514(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
S2 O4 1.413(3) . ?
S2 O3 1.437(3) . ?
S2 O2 1.439(3) . ?
S2 C15 1.802(4) . ?
F2 C15 1.323(6) . ?
N2 C9 1.268(4) . ?
N2 C2 1.463(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O1W H1W' 0.81(6) . ?
O1W H1W 0.76(4) . ?
F3 C15 1.332(6) . ?
N3 C5 1.329(5) . ?
N3 C4 1.353(5) . ?
C3 C4 1.463(5) . ?
C3 H3 0.9500 . ?
C5 C6 1.396(6) . ?
C5 H5 0.9500 . ?
C4 C8 1.381(5) . ?
N4 C10 1.340(4) . ?
N4 C11 1.341(4) . ?
C6 C7 1.381(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
O8 C17A 1.375(13) . ?
O8 C17 1.429(8) . ?
O8 C20A 1.465(19) . ?
O8 C20 1.501(9) . ?
C9 C10 1.473(5) . ?
C9 H9 0.9500 . ?
C10 C14 1.378(5) . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 F5A 1.276(12) . ?
C16 F6 1.278(9) . ?
C16 F4 1.300(8) . ?
C16 F4A 1.368(14) . ?
C16 F5 1.378(8) . ?
C16 F6A 1.384(13) . ?
C20 C19 1.506(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19 C18 1.508(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 C17 1.521(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17A C18A 1.44(3) . ?
C17A H17C 0.98(2) . ?
C17A H17D 1.00(2) . ?
C19A C20A 1.38(2) . ?
C19A C18A 1.44(3) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?

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
O1W Sn1 N2 78.94(10) . . ?
O1W Sn1 N1 87.17(10) . . ?
N2 Sn1 N1 68.90(10) . . ?
O7 S1 O6 115.14(19) . . ?
O7 S1 O5 114.66(18) . . ?
O6 S1 O5 114.18(18) . . ?
O7 S1 C16 104.2(2) . . ?
O6 S1 C16 103.4(2) . . ?
O5 S1 C16 103.2(2) . . ?
C3 N1 C1 120.5(3) . . ?
C3 N1 Sn1 124.5(2) . . ?
C1 N1 Sn1 114.7(2) . . ?
N1 C1 C2 107.7(3) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
O4 S2 O3 116.3(2) . . ?
O4 S2 O2 115.0(2) . . ?
O3 S2 O2 113.0(2) . . ?
O4 S2 C15 104.8(2) . . ?
O3 S2 C15 102.9(2) . . ?
O2 S2 C15 102.6(2) . . ?
C9 N2 C2 118.5(3) . . ?
C9 N2 Sn1 123.0(2) . . ?
C2 N2 Sn1 118.4(2) . . ?
N2 C2 C1 109.0(3) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
Sn1 O1W H1W' 125(4) . . ?
Sn1 O1W H1W 116(3) . . ?
H1W' O1W H1W 109(5) . . ?
C5 N3 C4 117.6(3) . . ?
N1 C3 C4 121.2(3) . . ?
N1 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
N3 C5 C6 122.9(4) . . ?
N3 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
N3 C4 C8 122.6(3) . . ?
N3 C4 C3 116.0(3) . . ?
C8 C4 C3 121.4(3) . . ?
C10 N4 C11 117.0(3) . . ?
C7 C6 C5 119.0(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 C6 118.3(4) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C4 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C4 C8 H8 120.2 . . ?
C17A O8 C20A 108.7(10) . . ?
C17 O8 C20 96.3(5) . . ?
N2 C9 C10 121.0(3) . . ?
N2 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
N4 C10 C14 124.1(3) . . ?
N4 C10 C9 115.6(3) . . ?
C14 C10 C9 120.4(3) . . ?
N4 C11 C12 122.9(3) . . ?
N4 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C10 C14 C13 118.2(3) . . ?
C10 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
F6 C16 F4 107.0(8) . . ?
F5A C16 F4A 133.9(11) . . ?
F6 C16 F5 109.6(6) . . ?
F4 C16 F5 99.1(6) . . ?
F5A C16 F6A 93.8(15) . . ?
F4A C16 F6A 102.7(19) . . ?
F5A C16 S1 115.8(7) . . ?
F6 C16 S1 116.2(6) . . ?
F4 C16 S1 115.5(4) . . ?
F4A C16 S1 103.9(8) . . ?
F5 C16 S1 108.1(4) . . ?
F6A C16 S1 98.9(10) . . ?
F2 C15 F3 108.9(4) . . ?
F2 C15 F1 106.5(4) . . ?
F3 C15 F1 108.6(4) . . ?
F2 C15 S2 111.2(3) . . ?
F3 C15 S2 110.8(4) . . ?
F1 C15 S2 110.6(3) . . ?
O8 C20 C19 104.7(7) . . ?
O8 C20 H20A 110.8 . . ?
C19 C20 H20A 110.8 . . ?
O8 C20 H20B 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C20 C19 C18 101.6(7) . . ?
C20 C19 H19A 111.4 . . ?
C18 C19 H19A 111.4 . . ?
C20 C19 H19B 111.4 . . ?
C18 C19 H19B 111.4 . . ?
H19A C19 H19B 109.3 . . ?
C19 C18 C17 103.8(6) . . ?
C19 C18 H18A 111.0 . . ?
C17 C18 H18A 111.0 . . ?
C19 C18 H18B 111.0 . . ?
C17 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
O8 C17 C18 106.8(6) . . ?
O8 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
O8 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
O8 C17A C18A 106.8(13) . . ?
O8 C17A H17C 119(3) . . ?
C18A C17A H17C 109(3) . . ?
O8 C17A H17D 116(3) . . ?
C18A C17A H17D 108(3) . . ?
H17C C17A H17D 98(7) . . ?
C20A C19A C18A 108.7(16) . . ?
C20A C19A H19C 109.9 . . ?
C18A C19A H19C 109.9 . . ?
C20A C19A H19D 109.9 . . ?
C18A C19A H19D 109.9 . . ?
H19C C19A H19D 108.3 . . ?
C19A C18A C17A 106.1(15) . . ?
C19A C18A H18C 110.5 . . ?
C17A C18A H18C 110.5 . . ?
C19A C18A H18D 110.5 . . ?
C17A C18A H18D 110.5 . . ?
H18C C18A H18D 108.7 . . ?
C19A C20A O8 106.7(16) . . ?
C19A C20A H20C 110.4 . . ?
O8 C20A H20C 110.4 . . ?
C19A C20A H20D 110.4 . . ?
O8 C20A H20D 110.4 . . ?
H20C C20A H20D 108.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1W' O8 0.81(6) 1.84(6) 2.635(4) 171(5) . yes
O1W H1W S1 0.76(4) 2.97(5) 3.698(3) 159(4) . yes
O1W H1W O5 0.76(4) 1.96(5) 2.722(4) 172(4) . yes

_refine_diff_density_max         1.339
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.128



####################################################################### 
# 
# 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_rj151111Sn1_2
_database_code_depnum_ccdc_archive 'CCDC 2078259'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-04-17 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 Cl4 N2 Sn'
_chemical_formula_weight         685.01

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.0630(7)
_cell_length_b                   21.331(3)
_cell_length_c                   13.7750(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.481(7)
_cell_angle_gamma                90
_cell_volume                     2862.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23412
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.151
_exptl_absorpt_coefficient_mu    1.290
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6436
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.863
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_reflns_number            23412
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.801
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6438
_reflns_number_gt                4974
_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       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0289P)²+1.0991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6438
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0597
_refine_ls_wR_factor_gt          0.0527
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 -0.10209(2) 0.12012(2) 0.05582(2) 0.01922(5) Uani 1 1 d . . . . .
Cl2 Cl -0.31919(5) 0.10331(3) -0.09150(4) 0.02668(13) Uani 1 1 d . . . . .
Cl3 Cl 0.55378(8) 0.06373(4) 0.14916(5) 0.04919(18) Uani 1 1 d . . . . .
Cl4 Cl -0.01100(5) 0.19185(3) -0.05254(4) 0.02619(13) Uani 1 1 d . . . . .
Cl5 Cl 0.30159(8) 0.12095(4) 0.02936(6) 0.0521(2) Uani 1 1 d . . . . .
N6 N 0.06095(16) 0.18976(8) 0.19543(12) 0.0156(4) Uani 1 1 d . . . . .
C7 C 0.20051(19) 0.17794(10) 0.24682(14) 0.0157(4) Uani 1 1 d . . . . .
C8 C 0.0000(2) 0.23765(10) 0.21791(15) 0.0177(4) Uani 1 1 d . . . . .
H8 H 0.048815 0.266351 0.264101 0.021 Uiso 1 1 calc R U . . .
C9 C 0.4689(2) 0.14623(10) 0.35444(15) 0.0171(4) Uani 1 1 d . . . . .
N10 N -0.21455(16) 0.20636(8) 0.10495(13) 0.0184(4) Uani 1 1 d . . . . .
C11 C 0.4362(2) 0.20615(10) 0.31695(15) 0.0175(4) Uani 1 1 d . . . . .
H11 H 0.504766 0.236505 0.329625 0.021 Uiso 1 1 calc R U . . .
C12 C 0.1436(2) 0.01287(10) 0.21089(16) 0.0209(5) Uani 1 1 d . . . . .
H12 H 0.222572 0.008234 0.188037 0.025 Uiso 1 1 calc R U . . .
C13 C 0.12537(19) 0.06646(10) 0.26367(15) 0.0165(4) Uani 1 1 d . . . . .
C14 C 0.3052(2) 0.22309(10) 0.26100(15) 0.0169(4) Uani 1 1 d . . . . .
C15 C 0.6093(2) 0.12965(10) 0.41332(16) 0.0184(4) Uani 1 1 d . . . . .
C16 C 0.2308(2) 0.29163(11) 0.10926(17) 0.0220(5) Uani 1 1 d . . . . .
H16 H 0.188353 0.257194 0.072975 0.026 Uiso 1 1 calc R U . . .
C17 C -0.1457(2) 0.24844(10) 0.17242(15) 0.0184(4) Uani 1 1 d . . . . .
C18 C -0.4203(2) 0.26436(12) 0.09536(18) 0.0288(5) Uani 1 1 d . . . . .
H18 H -0.514306 0.268456 0.068455 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7623(2) 0.06248(11) 0.53242(17) 0.0280(5) Uani 1 1 d . . . . .
H19 H 0.775168 0.027076 0.573114 0.034 Uiso 1 1 calc R U . . .
C20 C 0.29037(19) 0.28588(10) 0.21225(16) 0.0174(4) Uani 1 1 d . . . . .
C21 C 0.2315(2) 0.11656(10) 0.28157(15) 0.0164(4) Uani 1 1 d . . . . .
C22 C -0.0900(2) 0.02469(11) 0.28129(17) 0.0271(5) Uani 1 1 d . . . . .
H22 H -0.167592 0.028430 0.305961 0.032 Uiso 1 1 calc R U . . .
C23 C -0.3495(2) 0.21475(11) 0.06752(17) 0.0249(5) Uani 1 1 d . . . . .
H23 H -0.397539 0.186063 0.020941 0.030 Uiso 1 1 calc R U . . .
C24 C 0.2347(2) 0.34828(12) 0.06135(19) 0.0289(5) Uani 1 1 d . . . . .
H24 H 0.196141 0.351591 -0.007246 0.035 Uiso 1 1 calc R U . . .
C25 C 0.3525(2) 0.39526(11) 0.2156(2) 0.0284(5) Uani 1 1 d . . . . .
H25 H 0.393330 0.430085 0.251596 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3643(2) 0.10161(10) 0.33360(15) 0.0183(4) Uani 1 1 d . . . . .
H26 H 0.384250 0.060592 0.355249 0.022 Uiso 1 1 calc R U . . .
C27 C 0.6321(2) 0.07773(11) 0.47657(17) 0.0250(5) Uani 1 1 d . . . . .
H27 H 0.558217 0.052783 0.481341 0.030 Uiso 1 1 calc R U . . .
C28 C -0.2111(2) 0.29942(11) 0.20181(17) 0.0239(5) Uani 1 1 d . . . . .
H28 H -0.161404 0.328186 0.247495 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0727(2) -0.02741(11) 0.22663(18) 0.0289(5) Uani 1 1 d . . . . .
H29 H -0.139710 -0.058424 0.212809 0.035 Uiso 1 1 calc R U . . .
C30 C 0.0084(2) 0.07141(11) 0.29938(16) 0.0211(5) Uani 1 1 d . . . . .
H30 H -0.003938 0.106623 0.335953 0.025 Uiso 1 1 calc R U . . .
C31 C 0.4204(3) 0.05963(12) 0.0385(2) 0.0359(6) Uani 1 1 d . . . . .
H31A H 0.459617 0.061062 -0.019052 0.043 Uiso 1 1 calc R U . . .
H31B H 0.372968 0.019900 0.036794 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3495(2) 0.33859(10) 0.26445(18) 0.0231(5) Uani 1 1 d . . . . .
H32 H 0.387638 0.335933 0.333162 0.028 Uiso 1 1 calc R U . . .
C33 C 0.7229(2) 0.16618(11) 0.40955(16) 0.0212(5) Uani 1 1 d . . . . .
H33 H 0.711455 0.200884 0.367399 0.025 Uiso 1 1 calc R U . . .
C34 C 0.8733(2) 0.09932(12) 0.52827(17) 0.0269(5) Uani 1 1 d . . . . .
H34 H 0.960920 0.089088 0.565835 0.032 Uiso 1 1 calc R U . . .
C35 C 0.0445(2) -0.03347(11) 0.19243(17) 0.0264(5) Uani 1 1 d . . . . .
H35 H 0.056844 -0.069046 0.156651 0.032 Uiso 1 1 calc R U . . .
C36 C 0.8523(2) 0.15146(11) 0.46767(17) 0.0234(5) Uani 1 1 d . . . . .
H36 H 0.926127 0.177217 0.465719 0.028 Uiso 1 1 calc R U . . .
C38 C 0.2957(2) 0.40014(12) 0.1149(2) 0.0308(6) Uani 1 1 d . . . . .
H38 H 0.297965 0.438176 0.082314 0.037 Uiso 1 1 calc R U . . .
C40 C -0.3506(2) 0.30743(12) 0.16296(17) 0.0281(5) Uani 1 1 d . . . . .
H40 H -0.396144 0.341321 0.182303 0.034 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 N10 2.3464(17) . ?
Sn1 Cl4 2.4684(6) . ?
Sn1 Cl2 2.6081(6) . ?
Cl3 C31 1.764(3) . ?
Cl5 C31 1.755(3) . ?
N6 C8 1.269(3) . ?
N6 C7 1.428(2) . ?
C7 C21 1.402(3) . ?
C7 C14 1.405(3) . ?
C8 C17 1.461(3) . ?
C8 H8 0.9300 . ?
C9 C11 1.387(3) . ?
C9 C26 1.394(3) . ?
C9 C15 1.485(3) . ?
N10 C23 1.339(3) . ?
N10 C17 1.352(3) . ?
C11 C14 1.398(3) . ?
C11 H11 0.9300 . ?
C12 C35 1.382(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9300 . ?
C13 C30 1.388(3) . ?
C13 C21 1.487(3) . ?
C14 C20 1.489(3) . ?
C15 C27 1.392(3) . ?
C15 C33 1.395(3) . ?
C16 C24 1.382(3) . ?
C16 C20 1.401(3) . ?
C16 H16 0.9300 . ?
C17 C28 1.383(3) . ?
C18 C40 1.370(3) . ?
C18 C23 1.382(3) . ?
C18 H18 0.9300 . ?
C19 C34 1.378(3) . ?
C19 C27 1.382(3) . ?
C19 H19 0.9300 . ?
C20 C32 1.386(3) . ?
C21 C26 1.386(3) . ?
C22 C29 1.378(3) . ?
C22 C30 1.383(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C38 1.385(4) . ?
C24 H24 0.9300 . ?
C25 C38 1.366(4) . ?
C25 C32 1.388(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C40 1.382(3) . ?
C28 H28 0.9300 . ?
C29 C35 1.381(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32 0.9300 . ?
C33 C36 1.383(3) . ?
C33 H33 0.9300 . ?
C34 C36 1.375(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C38 H38 0.9300 . ?
C40 H40 0.9300 . ?

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
N10 Sn1 Cl4 88.13(5) . . ?
N10 Sn1 Cl2 87.80(4) . . ?
Cl4 Sn1 Cl2 88.87(2) . . ?
C8 N6 C7 119.78(18) . . ?
C21 C7 C14 119.84(18) . . ?
C21 C7 N6 116.20(17) . . ?
C14 C7 N6 123.94(18) . . ?
N6 C8 C17 121.10(19) . . ?
N6 C8 H8 119.5 . . ?
C17 C8 H8 119.5 . . ?
C11 C9 C26 117.14(18) . . ?
C11 C9 C15 121.81(18) . . ?
C26 C9 C15 121.05(19) . . ?
C23 N10 C17 118.18(19) . . ?
C23 N10 Sn1 120.65(15) . . ?
C17 N10 Sn1 121.17(13) . . ?
C9 C11 C14 123.11(19) . . ?
C9 C11 H11 118.4 . . ?
C14 C11 H11 118.4 . . ?
C35 C12 C13 120.0(2) . . ?
C35 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C30 C13 C12 118.81(19) . . ?
C30 C13 C21 121.60(19) . . ?
C12 C13 C21 119.58(18) . . ?
C11 C14 C7 118.08(19) . . ?
C11 C14 C20 117.08(18) . . ?
C7 C14 C20 124.54(18) . . ?
C27 C15 C33 117.32(19) . . ?
C27 C15 C9 121.12(19) . . ?
C33 C15 C9 121.54(19) . . ?
C24 C16 C20 120.3(2) . . ?
C24 C16 H16 119.9 . . ?
C20 C16 H16 119.9 . . ?
N10 C17 C28 121.59(19) . . ?
N10 C17 C8 118.49(19) . . ?
C28 C17 C8 119.86(19) . . ?
C40 C18 C23 119.4(2) . . ?
C40 C18 H18 120.3 . . ?
C23 C18 H18 120.3 . . ?
C34 C19 C27 120.5(2) . . ?
C34 C19 H19 119.7 . . ?
C27 C19 H19 119.7 . . ?
C32 C20 C16 118.3(2) . . ?
C32 C20 C14 120.94(19) . . ?
C16 C20 C14 120.32(19) . . ?
C26 C21 C7 119.66(19) . . ?
C26 C21 C13 118.67(19) . . ?
C7 C21 C13 121.66(17) . . ?
C29 C22 C30 119.8(2) . . ?
C29 C22 H22 120.1 . . ?
C30 C22 H22 120.1 . . ?
N10 C23 C18 122.6(2) . . ?
N10 C23 H23 118.7 . . ?
C18 C23 H23 118.7 . . ?
C16 C24 C38 120.4(2) . . ?
C16 C24 H24 119.8 . . ?
C38 C24 H24 119.8 . . ?
C38 C25 C32 120.3(2) . . ?
C38 C25 H25 119.8 . . ?
C32 C25 H25 119.8 . . ?
C21 C26 C9 122.0(2) . . ?
C21 C26 H26 119.0 . . ?
C9 C26 H26 119.0 . . ?
C19 C27 C15 121.4(2) . . ?
C19 C27 H27 119.3 . . ?
C15 C27 H27 119.3 . . ?
C40 C28 C17 119.7(2) . . ?
C40 C28 H28 120.2 . . ?
C17 C28 H28 120.2 . . ?
C22 C29 C35 119.8(2) . . ?
C22 C29 H29 120.1 . . ?
C35 C29 H29 120.1 . . ?
C22 C30 C13 120.9(2) . . ?
C22 C30 H30 119.5 . . ?
C13 C30 H30 119.5 . . ?
Cl5 C31 Cl3 112.48(15) . . ?
Cl5 C31 H31A 109.1 . . ?
Cl3 C31 H31A 109.1 . . ?
Cl5 C31 H31B 109.1 . . ?
Cl3 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C20 C32 C25 120.9(2) . . ?
C20 C32 H32 119.5 . . ?
C25 C32 H32 119.5 . . ?
C36 C33 C15 120.9(2) . . ?
C36 C33 H33 119.6 . . ?
C15 C33 H33 119.6 . . ?
C36 C34 C19 118.9(2) . . ?
C36 C34 H34 120.6 . . ?
C19 C34 H34 120.6 . . ?
C29 C35 C12 120.6(2) . . ?
C29 C35 H35 119.7 . . ?
C12 C35 H35 119.7 . . ?
C34 C36 C33 121.0(2) . . ?
C34 C36 H36 119.5 . . ?
C33 C36 H36 119.5 . . ?
C25 C38 C24 119.8(2) . . ?
C25 C38 H38 120.1 . . ?
C24 C38 H38 120.1 . . ?
C18 C40 C28 118.6(2) . . ?
C18 C40 H40 120.7 . . ?
C28 C40 H40 120.7 . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.079




