# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_MJ-052_a
_database_code_depnum_ccdc_archive 'CCDC 2481150'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Cl3 N P2 S Sn'
_chemical_formula_sum            'C30 H30 Cl3 N P2 S Sn'
_chemical_formula_weight         723.59
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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                   9.23420(10)
_cell_length_b                   31.6515(4)
_cell_length_c                   10.31760(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.7860(10)
_cell_angle_gamma                90
_cell_volume                     2971.71(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22239
_cell_measurement_theta_min      2.7910
_cell_measurement_theta_max      76.4860
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.809
_exptl_crystal_size_mid          0.379
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    11.164
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            37275
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0963
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.792
_diffrn_reflns_theta_max         67.043
_diffrn_reflns_theta_full        67.043
_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 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5298
_reflns_number_gt                5061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1091P)²+0.7052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5298
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Cl1 Cl 0.41978(9) 0.64750(3) 0.67571(8) 0.0329(2) Uani 1 1 d . . . . .
Sn1 Sn 0.56635(2) 0.61931(2) 0.52356(2) 0.02558(14) Uani 1 1 d . . . . .
S1 S 0.71312(9) 0.59372(3) 0.33683(8) 0.0292(2) Uani 1 1 d . . . . .
P1 P 0.52447(10) 0.61557(3) 0.22828(9) 0.0254(2) Uani 1 1 d . . . . .
N1 N 0.1666(3) 0.67864(10) 0.3486(3) 0.0312(7) Uani 1 1 d . . . . .
C1 C 0.4183(4) 0.62755(11) 0.3464(4) 0.0261(7) Uani 1 1 d . . . . .
Cl2 Cl 0.76333(9) 0.66468(3) 0.60763(9) 0.0348(2) Uani 1 1 d . . . . .
P2 P 0.23056(9) 0.63012(3) 0.33382(9) 0.0260(2) Uani 1 1 d . . . . .
C2 C 0.4430(4) 0.57658(12) 0.1098(4) 0.0290(7) Uani 1 1 d . . . . .
Cl3 Cl 0.61696(10) 0.55556(3) 0.63875(9) 0.0374(2) Uani 1 1 d . . . . .
C3 C 0.3958(4) 0.58726(13) -0.0230(4) 0.0327(8) Uani 1 1 d . . . . .
H3 H 0.409848 0.615083 -0.053116 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3287(5) 0.55687(13) -0.1094(4) 0.0373(8) Uani 1 1 d . . . . .
H4 H 0.298267 0.563825 -0.199472 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3054(4) 0.51667(14) -0.0662(4) 0.0382(9) Uani 1 1 d . . . . .
H5 H 0.258655 0.496158 -0.126363 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3503(5) 0.50599(13) 0.0653(4) 0.0373(8) Uani 1 1 d . . . . .
H6 H 0.333478 0.478306 0.095151 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4198(4) 0.53596(12) 0.1529(4) 0.0338(8) Uani 1 1 d . . . . .
H7 H 0.451525 0.528654 0.242583 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5671(4) 0.66098(11) 0.1346(3) 0.0273(7) Uani 1 1 d . . . . .
C9 C 0.6519(4) 0.65660(13) 0.0353(4) 0.0347(8) Uani 1 1 d . . . . .
H9 H 0.686271 0.629500 0.015090 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6860(5) 0.69190(14) -0.0338(4) 0.0385(9) Uani 1 1 d . . . . .
H10 H 0.740796 0.688797 -0.103271 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6404(4) 0.73133(13) -0.0017(4) 0.0370(8) Uani 1 1 d . . . . .
H11 H 0.663732 0.755358 -0.049366 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5604(4) 0.73633(13) 0.0999(4) 0.0354(8) Uani 1 1 d . . . . .
H12 H 0.531659 0.763709 0.123468 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5227(4) 0.70090(12) 0.1669(4) 0.0307(7) Uani 1 1 d . . . . .
H13 H 0.466288 0.704100 0.235135 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2539(4) 0.71313(12) 0.4178(4) 0.0330(8) Uani 1 1 d . . . . .
H14A H 0.359399 0.705515 0.431581 0.040 Uiso 1 1 calc R U . . .
H14B H 0.225281 0.717421 0.505041 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2297(5) 0.75379(13) 0.3386(5) 0.0414(9) Uani 1 1 d . . . . .
H15A H 0.268977 0.750430 0.255710 0.050 Uiso 1 1 calc R U . . .
H15B H 0.284108 0.777072 0.389311 0.050 Uiso 1 1 calc R U . . .
C16 C 0.0672(5) 0.76515(15) 0.3068(5) 0.0464(10) Uani 1 1 d . . . . .
H16A H 0.053953 0.790010 0.247705 0.056 Uiso 1 1 calc R U . . .
H16B H 0.031118 0.772668 0.388799 0.056 Uiso 1 1 calc R U . . .
C17 C -0.0221(5) 0.72788(15) 0.2401(5) 0.0464(10) Uani 1 1 d . . . . .
H17A H -0.128134 0.734723 0.228041 0.056 Uiso 1 1 calc R U . . .
H17B H 0.004201 0.723031 0.152210 0.056 Uiso 1 1 calc R U . . .
C18 C 0.0075(4) 0.68810(14) 0.3220(4) 0.0389(9) Uani 1 1 d . . . . .
H18A H -0.028695 0.691840 0.406228 0.047 Uiso 1 1 calc R U . . .
H18B H -0.046148 0.664098 0.274529 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1753(4) 0.59356(12) 0.4510(4) 0.0289(7) Uani 1 1 d . . . . .
C20 C 0.2425(4) 0.55400(13) 0.4692(4) 0.0344(8) Uani 1 1 d . . . . .
H20 H 0.321882 0.547230 0.425183 0.041 Uiso 1 1 calc R U . . .
C21 C 0.1934(5) 0.52444(14) 0.5519(4) 0.0391(9) Uani 1 1 d . . . . .
H21 H 0.239014 0.497504 0.564212 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0786(5) 0.53439(16) 0.6156(4) 0.0441(10) Uani 1 1 d . . . . .
H22 H 0.044809 0.514186 0.671687 0.053 Uiso 1 1 calc R U . . .
C23 C 0.0119(4) 0.57357(16) 0.5986(4) 0.0428(10) Uani 1 1 d . . . . .
H23 H -0.068087 0.580047 0.642138 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0617(4) 0.60348(16) 0.5180(4) 0.0354(9) Uani 1 1 d . . . . .
H24 H 0.017998 0.630723 0.508821 0.042 Uiso 1 1 calc R U . . .
C25 C 0.1316(4) 0.61330(12) 0.1757(4) 0.0300(8) Uani 1 1 d . . . . .
C26 C 0.0603(5) 0.57474(14) 0.1609(4) 0.0385(9) Uani 1 1 d . . . . .
H26 H 0.068769 0.555647 0.232800 0.046 Uiso 1 1 calc R U . . .
C27 C -0.0239(5) 0.56391(16) 0.0406(5) 0.0463(10) Uani 1 1 d . . . . .
H27 H -0.071475 0.537206 0.030721 0.056 Uiso 1 1 calc R U . . .
C28 C -0.0390(5) 0.59093(16) -0.0628(4) 0.0447(10) Uani 1 1 d . . . . .
H28 H -0.099207 0.583483 -0.143642 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0334(5) 0.62931(16) -0.0506(5) 0.0435(10) Uani 1 1 d . . . . .
H29 H 0.024350 0.648005 -0.123545 0.052 Uiso 1 1 calc R U . . .
C30 C 0.1194(5) 0.64059(13) 0.0683(4) 0.0351(8) Uani 1 1 d . . . . .
H30 H 0.169742 0.666881 0.076437 0.042 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
Cl1 Sn1 2.4113(9) . ?
Sn1 C1 2.104(4) . ?
Sn1 Cl3 2.3480(9) . ?
Sn1 Cl2 2.3636(9) . ?
Sn1 S1 2.6631(9) . ?
S1 P1 2.0258(13) . ?
P1 C1 1.731(4) . ?
P1 C2 1.809(4) . ?
P1 C8 1.812(4) . ?
N1 C14 1.468(5) . ?
N1 C18 1.478(5) . ?
N1 P2 1.662(3) . ?
C1 P2 1.718(4) . ?
P2 C19 1.809(4) . ?
P2 C25 1.809(4) . ?
C2 C7 1.389(5) . ?
C2 C3 1.406(5) . ?
C3 C4 1.384(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.386(5) . ?
C8 C9 1.398(5) . ?
C9 C10 1.390(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.520(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.523(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.534(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.515(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.386(6) . ?
C19 C20 1.396(6) . ?
C20 C21 1.393(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.383(6) . ?
C25 C30 1.395(6) . ?
C26 C27 1.390(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.356(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(6) . ?
C29 H29 0.9500 . ?
C30 H30 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
C1 Sn1 Cl3 126.17(10) . . ?
C1 Sn1 Cl2 126.11(10) . . ?
Cl3 Sn1 Cl2 105.17(3) . . ?
C1 Sn1 Cl1 99.54(10) . . ?
Cl3 Sn1 Cl1 94.24(3) . . ?
Cl2 Sn1 Cl1 91.05(3) . . ?
C1 Sn1 S1 75.22(10) . . ?
Cl3 Sn1 S1 91.31(3) . . ?
Cl2 Sn1 S1 89.75(3) . . ?
Cl1 Sn1 S1 173.97(3) . . ?
P1 S1 Sn1 78.50(4) . . ?
C1 P1 C2 113.89(17) . . ?
C1 P1 C8 113.71(18) . . ?
C2 P1 C8 106.48(17) . . ?
C1 P1 S1 102.84(13) . . ?
C2 P1 S1 111.14(12) . . ?
C8 P1 S1 108.75(12) . . ?
C14 N1 C18 112.7(3) . . ?
C14 N1 P2 123.9(2) . . ?
C18 N1 P2 121.8(3) . . ?
P2 C1 P1 129.9(2) . . ?
P2 C1 Sn1 124.7(2) . . ?
P1 C1 Sn1 102.83(17) . . ?
N1 P2 C1 113.99(17) . . ?
N1 P2 C19 112.63(17) . . ?
C1 P2 C19 108.36(17) . . ?
N1 P2 C25 102.80(17) . . ?
C1 P2 C25 113.77(18) . . ?
C19 P2 C25 104.93(18) . . ?
C7 C2 C3 119.7(4) . . ?
C7 C2 P1 118.9(3) . . ?
C3 C2 P1 121.3(3) . . ?
C4 C3 C2 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C2 C7 C6 120.2(4) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C13 C8 C9 119.4(3) . . ?
C13 C8 P1 119.7(3) . . ?
C9 C8 P1 120.8(3) . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 120.4(4) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
N1 C14 C15 110.5(3) . . ?
N1 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.4(4) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 110.5(4) . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 110.9(4) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
N1 C18 C17 110.6(4) . . ?
N1 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C24 C19 C20 119.5(4) . . ?
C24 C19 P2 120.8(3) . . ?
C20 C19 P2 119.6(3) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.0(4) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C30 119.1(4) . . ?
C26 C25 P2 121.2(3) . . ?
C30 C25 P2 119.6(3) . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 119.9(4) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?

#

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
C2 P1 C1 P2 -34.5(3) . . . . ?
C8 P1 C1 P2 87.7(3) . . . . ?
S1 P1 C1 P2 -154.9(2) . . . . ?
C2 P1 C1 Sn1 127.83(17) . . . . ?
C8 P1 C1 Sn1 -109.94(18) . . . . ?
S1 P1 C1 Sn1 7.46(16) . . . . ?
C14 N1 P2 C1 -24.2(4) . . . . ?
C18 N1 P2 C1 171.2(3) . . . . ?
C14 N1 P2 C19 99.8(3) . . . . ?
C18 N1 P2 C19 -64.8(3) . . . . ?
C14 N1 P2 C25 -147.8(3) . . . . ?
C18 N1 P2 C25 47.6(4) . . . . ?
P1 C1 P2 N1 -111.7(3) . . . . ?
Sn1 C1 P2 N1 89.4(3) . . . . ?
P1 C1 P2 C19 122.1(3) . . . . ?
Sn1 C1 P2 C19 -36.9(3) . . . . ?
P1 C1 P2 C25 5.8(4) . . . . ?
Sn1 C1 P2 C25 -153.2(2) . . . . ?
C1 P1 C2 C7 -63.6(3) . . . . ?
C8 P1 C2 C7 170.3(3) . . . . ?
S1 P1 C2 C7 52.0(3) . . . . ?
C1 P1 C2 C3 112.9(3) . . . . ?
C8 P1 C2 C3 -13.2(4) . . . . ?
S1 P1 C2 C3 -131.5(3) . . . . ?
C7 C2 C3 C4 -1.0(6) . . . . ?
P1 C2 C3 C4 -177.4(3) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C3 C2 C7 C6 0.0(6) . . . . ?
P1 C2 C7 C6 176.6(3) . . . . ?
C5 C6 C7 C2 0.7(6) . . . . ?
C1 P1 C8 C13 4.0(4) . . . . ?
C2 P1 C8 C13 130.2(3) . . . . ?
S1 P1 C8 C13 -109.9(3) . . . . ?
C1 P1 C8 C9 -180.0(3) . . . . ?
C2 P1 C8 C9 -53.7(3) . . . . ?
S1 P1 C8 C9 66.1(3) . . . . ?
C13 C8 C9 C10 -2.7(6) . . . . ?
P1 C8 C9 C10 -178.7(3) . . . . ?
C8 C9 C10 C11 2.1(6) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 C13 -1.9(6) . . . . ?
C9 C8 C13 C12 0.9(6) . . . . ?
P1 C8 C13 C12 177.0(3) . . . . ?
C11 C12 C13 C8 1.3(6) . . . . ?
C18 N1 C14 C15 -58.1(4) . . . . ?
P2 N1 C14 C15 136.1(3) . . . . ?
N1 C14 C15 C16 55.3(5) . . . . ?
C14 C15 C16 C17 -53.4(5) . . . . ?
C15 C16 C17 C18 53.6(5) . . . . ?
C14 N1 C18 C17 58.6(4) . . . . ?
P2 N1 C18 C17 -135.3(3) . . . . ?
C16 C17 C18 N1 -55.6(5) . . . . ?
N1 P2 C19 C24 15.9(4) . . . . ?
C1 P2 C19 C24 142.9(3) . . . . ?
C25 P2 C19 C24 -95.2(3) . . . . ?
N1 P2 C19 C20 -167.5(3) . . . . ?
C1 P2 C19 C20 -40.4(3) . . . . ?
C25 P2 C19 C20 81.4(3) . . . . ?
C24 C19 C20 C21 1.4(6) . . . . ?
P2 C19 C20 C21 -175.2(3) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C21 C22 C23 C24 -0.8(6) . . . . ?
C20 C19 C24 C23 -2.5(6) . . . . ?
P2 C19 C24 C23 174.2(3) . . . . ?
C22 C23 C24 C19 2.1(6) . . . . ?
N1 P2 C25 C26 -130.4(3) . . . . ?
C1 P2 C25 C26 105.8(4) . . . . ?
C19 P2 C25 C26 -12.5(4) . . . . ?
N1 P2 C25 C30 45.8(4) . . . . ?
C1 P2 C25 C30 -78.0(4) . . . . ?
C19 P2 C25 C30 163.7(3) . . . . ?
C30 C25 C26 C27 -0.9(6) . . . . ?
P2 C25 C26 C27 175.3(4) . . . . ?
C25 C26 C27 C28 -0.9(7) . . . . ?
C26 C27 C28 C29 1.9(7) . . . . ?
C27 C28 C29 C30 -1.2(7) . . . . ?
C28 C29 C30 C25 -0.6(7) . . . . ?
C26 C25 C30 C29 1.6(6) . . . . ?
P2 C25 C30 C29 -174.7(3) . . . . ?

#

_refine_diff_density_max         2.231
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.165
######### additional information out of the cif_od #######  
_audit_creation_date             2025-08-12
_cell_oxdiff_length_a            9.23320(10)
_cell_oxdiff_length_b            31.6563(3)
_cell_oxdiff_length_c            10.31735(9)
_cell_oxdiff_angle_alpha         90.0465(8)
_cell_oxdiff_angle_beta          99.7917(8)
_cell_oxdiff_angle_gamma         89.9925(9)
_cell_oxdiff_volume              2971.71(5)
_cell_oxdiff_measurement_reflns_used 22239
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -2 3 0.1238
-1 0 -5 0.1997
-4 1 -4 0.2228
0 1 5 0.2120
-5 2 3 0.4240
0 -1 0 0.0736
0 1 0 0.0515
1 5 0 0.1494
1 5 1 0.1167
0 5 2 0.1696
0 5 -1 0.1772
-1 5 0 0.1586
0 -5 -2 0.1774

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9974 -1.9899 3.0017 0.5052 0.6795 0.5884
-0.9965 -0.0063 -5.0005 -0.4794 -0.6358 0.1100
-3.9968 0.9903 -4.0013 -0.5590 -0.7118 -0.3850
-0.0034 1.0050 5.0001 0.4506 0.5518 -0.2622
-5.0014 1.9957 2.9987 -0.0100 0.0184 -0.8954
0.0001 -1.0002 0.0002 -0.0380 0.0297 0.0063
-0.0001 1.0002 -0.0002 0.0380 -0.0297 -0.0063
0.9994 5.0023 -0.0009 0.2568 -0.0945 0.1142
0.9987 5.0033 0.9991 0.3393 0.0218 0.0630
-0.0018 5.0027 1.9990 0.3551 0.0839 -0.1340
0.0002 4.9999 -1.0012 0.1075 -0.2650 0.0195
-1.0003 4.9993 -0.0013 0.1233 -0.2029 -0.1775
0.0018 -5.0027 -1.9990 -0.3551 -0.0839 0.1340

#

_oxdiff_exptl_absorpt_empirical_full_min 0.553
_oxdiff_exptl_absorpt_empirical_full_max 2.780
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0666570000
_diffrn_orient_matrix_UB_12      0.0380286000
_diffrn_orient_matrix_UB_13      0.0825291000
_diffrn_orient_matrix_UB_21      0.0542418000
_diffrn_orient_matrix_UB_22      -0.0296991000
_diffrn_orient_matrix_UB_23      0.1163659000
_diffrn_orient_matrix_UB_31      0.1458865000
_diffrn_orient_matrix_UB_32      -0.0063329000
_diffrn_orient_matrix_UB_33      -0.0510660000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     92.00 178.00   0.50    0.20    --  105.91  15.00 120.00  172
  2  ω     81.00 110.00   0.50    0.05    --   47.28 157.00 159.00   58
  3  ω     93.00 118.00   0.50    0.20    --  105.91 157.00 159.00   50
  4  ω    101.00 139.00   0.50    0.20    --  105.91 119.00   4.00   76
  5  ω    113.00 178.00   0.50    0.20    --  105.91  15.00-180.00  130
  6  ω    -40.00  25.00   0.50    0.05    --  -47.28  38.00  30.00  130
  7  ω    -22.00  28.00   0.50    0.05    --  -47.28  19.00 -30.00  100
  8  ω    -22.00  14.00   0.50    0.05    --  -47.28  19.00 -90.00   72
  9  ω    -21.00  22.00   0.50    0.05    --  -47.28  19.00 120.00   86
 10  ω    -48.00 -20.00   0.50    0.20    --  -91.75  45.00  90.00   56
 11  ω    -47.00 -22.00   0.50    0.20    --  -91.75  45.00  60.00   50
 12  ω    -48.00 -23.00   0.50    0.20    --  -91.75  45.00   0.00   50
 13  ω    -47.00 -21.00   0.50    0.20    --  -91.75  45.00 -30.00   52
 14  ω    -48.00 -23.00   0.50    0.20    --  -91.75  45.00-120.00   50
 15  ω    -48.00 -23.00   0.50    0.20    --  -91.75  45.00-150.00   50
 16  ω    -76.00 -46.00   0.50    0.05    --  -47.28 119.00   4.00   60
 17  ω   -102.00 -59.00   0.50    0.05    --  -47.28 157.00 159.00   86
 18  ω    -63.00 -31.00   0.50    0.20    --  -91.75 157.00 159.00   64
 19  ω    -71.00 -45.00   0.50    0.20    --  -91.75 119.00   4.00   52
 20  ω    -84.00 -59.00   0.50    0.20    --  -91.75 125.00 -30.00   50
 21  ω    -55.00 -22.00   0.50    0.20    --  -91.75 125.00 -30.00   66
 22  ω   -162.00 -80.00   0.50    0.20    --  -91.75 -15.00-120.00  164
 23  ω   -149.00-124.00   0.50    0.20    --  -91.75-119.00 -80.00   50
 24  ω   -115.00 -76.00   0.50    0.05    --  -47.28-125.00 -60.00   78
 25  ω   -115.00 -77.00   0.50    0.05    --  -47.28-125.00 -30.00   76
 26  ω   -150.00 -79.00   0.50    0.20    --  -91.75 -30.00 -30.00  142
 27  ω   -121.00 -96.00   0.50    0.20    --  -91.75-157.00 124.00   50
 28  ω    -96.00 -51.00   0.50    0.05    --  -47.28-157.00 124.00   90
 29  ω     35.00  83.00   0.50    0.20    --  105.91 -77.00 -60.00   96
 30  ω     38.00  76.00   0.50    0.20    --  105.91 -77.00 -90.00   76
 31  ω     35.00  60.00   0.50    0.20    --  105.91 -61.00  60.00   50
 32  ω     40.00  73.00   0.50    0.20    --  105.91 -61.00 120.00   66
 33  ω     37.00  65.00   0.50    0.20    --  105.91 -61.00 150.00   56
 34  ω     38.00  92.00   0.50    0.20    --  105.91 -94.00 120.00  108
 35  ω     73.00  98.00   0.50    0.05    --   47.28-157.00 124.00   50
 36  ω     52.00 133.00   0.50    0.20    --  105.91-157.00 124.00  162
 37  ω     60.00 108.00   0.50    0.20    --  105.91-125.00  30.00   96
 38  ω     54.00  91.00   0.50    0.05    --   47.28-119.00 -80.00   74
 39  ω     45.00 123.00   0.50    0.20    --  105.91-140.00-178.15  156
 40  ω     80.00 110.00   0.50    0.20    --  105.91-125.00-150.00   60
 41  ω     45.00  84.00   0.50    0.20    --  105.91-125.00-120.00   78
 42  ω     46.00 108.00   0.50    0.20    --  105.91-110.00 -89.14  124
 43  ω     42.00 103.00   0.50    0.20    --  105.91 -94.00 -90.00  122
 44  ω     47.00  72.00   0.50    0.20    --  105.91-119.00 -80.00   50
 45  ω     81.00 106.00   0.50    0.20    --  105.91 -94.00 -60.00   50
 46  ω     50.00  76.00   0.50    0.20    --  105.91 -94.00  90.00   52
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'N S Sn Cl3 P2 C30 H30'
_chemical_oxdiff_usercomment     MJEK-035






####################################################################### 
# 
# 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_MJ-013B_auto_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2481155'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H60 Cl2 N2 O P4 S2 Sn2'
_chemical_formula_sum            'C60 H60 Cl2 N2 O P4 S2 Sn2'
_chemical_formula_weight         1321.38
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/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'
'-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                   28.0096(3)
_cell_length_b                   12.29950(10)
_cell_length_c                   18.7039(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.7420(10)
_cell_angle_gamma                90
_cell_volume                     6421.51(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13583
_cell_measurement_theta_min      3.1610
_cell_measurement_theta_max      75.7900
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    8.797
_shelx_estimated_absorpt_T_min   0.244
_shelx_estimated_absorpt_T_max   0.688
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            20768
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.166
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5816
_reflns_number_gt                5483
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (G.M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0528P)²+12.3573P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5816
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
S1 S 0.45056(2) 0.76991(6) 0.86577(4) 0.03683(16) Uani 1 1 d . . . . .
P1 P 0.41482(2) 0.67349(5) 0.62754(3) 0.02816(15) Uani 1 1 d . . . . .
N1 N 0.43586(8) 0.55284(18) 0.60493(11) 0.0289(5) Uani 1 1 d . . . . .
C1 C 0.43445(9) 0.7086(2) 0.71283(15) 0.0297(5) Uani 1 1 d . . . . .
P2 P 0.40268(2) 0.71200(5) 0.78787(4) 0.02858(15) Uani 1 1 d . . . . .
C2 C 0.48422(9) 0.5165(2) 0.63252(15) 0.0311(5) Uani 1 1 d . . . . .
H2A H 0.492980 0.551238 0.679538 0.037 Uiso 1 1 calc R U . . .
H2B H 0.507824 0.539680 0.598982 0.037 Uiso 1 1 calc R U . . .
C3 C 0.48609(10) 0.3938(2) 0.64095(16) 0.0357(6) Uani 1 1 d . . . . .
H3A H 0.465592 0.371784 0.679102 0.043 Uiso 1 1 calc R U . . .
H3B H 0.519368 0.371411 0.655980 0.043 Uiso 1 1 calc R U . . .
C4 C 0.46927(11) 0.3357(2) 0.57150(16) 0.0366(6) Uani 1 1 d . . . . .
H4A H 0.492000 0.349833 0.534760 0.044 Uiso 1 1 calc R U . . .
H4B H 0.468182 0.256336 0.579910 0.044 Uiso 1 1 calc R U . . .
C5 C 0.41991(11) 0.3764(2) 0.54515(16) 0.0372(6) Uani 1 1 d . . . . .
H5A H 0.396675 0.355625 0.579856 0.045 Uiso 1 1 calc R U . . .
H5B H 0.409748 0.341914 0.498543 0.045 Uiso 1 1 calc R U . . .
C6 C 0.41988(10) 0.4992(2) 0.53636(14) 0.0338(6) Uani 1 1 d . . . . .
H6A H 0.441517 0.519722 0.499331 0.041 Uiso 1 1 calc R U . . .
H6B H 0.387173 0.524202 0.520099 0.041 Uiso 1 1 calc R U . . .
C7 C 0.35030(9) 0.6590(2) 0.61483(14) 0.0311(5) Uani 1 1 d . . . . .
C8 C 0.32761(10) 0.5595(2) 0.62239(15) 0.0374(6) Uani 1 1 d . . . . .
H8 H 0.345993 0.496623 0.635433 0.045 Uiso 1 1 calc R U . . .
C9 C 0.27805(11) 0.5522(3) 0.61088(17) 0.0445(7) Uani 1 1 d . . . . .
H9 H 0.262764 0.483733 0.614770 0.053 Uiso 1 1 calc R U . . .
C10 C 0.25101(11) 0.6432(3) 0.59390(17) 0.0455(7) Uani 1 1 d . . . . .
H10 H 0.217137 0.637548 0.586510 0.055 Uiso 1 1 calc R U . . .
C11 C 0.27287(11) 0.7425(3) 0.58759(16) 0.0428(7) Uani 1 1 d . . . . .
H11 H 0.254013 0.805426 0.576457 0.051 Uiso 1 1 calc R U . . .
C12 C 0.32237(10) 0.7511(3) 0.59742(15) 0.0365(6) Uani 1 1 d . . . . .
H12 H 0.337342 0.819648 0.592333 0.044 Uiso 1 1 calc R U . . .
C13 C 0.42670(10) 0.7806(2) 0.56461(17) 0.0367(6) Uani 1 1 d . . . . .
C14 C 0.42076(14) 0.7596(3) 0.49061(19) 0.0510(8) Uani 1 1 d . . . . .
H14 H 0.413690 0.688007 0.473881 0.061 Uiso 1 1 calc R U . . .
C15 C 0.42518(17) 0.8427(3) 0.4423(2) 0.0684(11) Uani 1 1 d . . . . .
H15 H 0.421396 0.827971 0.392270 0.082 Uiso 1 1 calc R U . . .
C16 C 0.43507(17) 0.9472(3) 0.4660(3) 0.0717(12) Uani 1 1 d . . . . .
H16 H 0.438307 1.004129 0.432392 0.086 Uiso 1 1 calc R U . . .
C17 C 0.44022(15) 0.9689(3) 0.5383(3) 0.0664(12) Uani 1 1 d . . . . .
H17 H 0.446756 1.040939 0.554621 0.080 Uiso 1 1 calc R U . . .
C18 C 0.43591(12) 0.8857(3) 0.5877(2) 0.0500(8) Uani 1 1 d . . . . .
H18 H 0.439320 0.901341 0.637591 0.060 Uiso 1 1 calc R U . . .
C19 C 0.35123(11) 0.8021(2) 0.77767(16) 0.0388(6) Uani 1 1 d . . . . .
C20 C 0.30381(11) 0.7652(3) 0.77156(16) 0.0433(7) Uani 1 1 d . . . . .
H20 H 0.297134 0.689904 0.776287 0.052 Uiso 1 1 calc R U . . .
C21 C 0.26639(13) 0.8391(3) 0.75854(19) 0.0572(10) Uani 1 1 d . . . . .
H21 H 0.234158 0.814373 0.755000 0.069 Uiso 1 1 calc R U . . .
C22 C 0.27602(16) 0.9471(4) 0.7509(2) 0.0721(13) Uani 1 1 d . . . . .
H22 H 0.250391 0.996911 0.741153 0.087 Uiso 1 1 calc R U . . .
C23 C 0.32245(19) 0.9845(3) 0.7571(3) 0.0803(15) Uani 1 1 d . . . . .
H23 H 0.328685 1.059924 0.752263 0.096 Uiso 1 1 calc R U . . .
C24 C 0.36033(15) 0.9120(3) 0.7703(2) 0.0608(10) Uani 1 1 d . . . . .
H24 H 0.392385 0.937998 0.774335 0.073 Uiso 1 1 calc R U . . .
C25 C 0.37918(9) 0.5823(2) 0.81505(14) 0.0288(5) Uani 1 1 d . . . . .
C26 C 0.34950(10) 0.5760(2) 0.87154(15) 0.0360(6) Uani 1 1 d . . . . .
H26 H 0.341302 0.640112 0.896086 0.043 Uiso 1 1 calc R U . . .
C27 C 0.33211(11) 0.4760(3) 0.89158(17) 0.0430(7) Uani 1 1 d . . . . .
H27 H 0.311595 0.471904 0.929468 0.052 Uiso 1 1 calc R U . . .
C28 C 0.34447(11) 0.3821(3) 0.85670(18) 0.0438(7) Uani 1 1 d . . . . .
H28 H 0.332396 0.313843 0.870694 0.053 Uiso 1 1 calc R U . . .
C29 C 0.37442(10) 0.3875(2) 0.80141(18) 0.0404(7) Uani 1 1 d . . . . .
H29 H 0.383076 0.322959 0.777733 0.048 Uiso 1 1 calc R U . . .
C30 C 0.39165(10) 0.4870(2) 0.78081(16) 0.0341(6) Uani 1 1 d . . . . .
H30 H 0.412205 0.490504 0.742940 0.041 Uiso 1 1 calc R U . . .
Sn1 Sn 0.500000 0.78469(2) 0.750000 0.03097(9) Uani 1 2 d S T P . .
O1 O 0.4988(3) 0.9417(3) 0.76594(18) 0.0357(13) Uani 0.5 1 d . . P A -1
Cl1 Cl 0.57297(8) 1.14576(14) 0.80361(14) 0.0569(4) Uani 0.5 1 d . . P A -1
Sn2 Sn 0.51297(2) 1.07150(3) 0.70842(2) 0.04031(12) Uani 0.5 1 d . . P A -1
Cl2 Cl 0.43702(8) 1.15981(15) 0.73920(14) 0.0594(5) Uani 0.5 1 d . . P A -1

#


#

_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
S1 P2 2.0264(10) . ?
S1 Sn1 2.6712(7) . ?
P1 N1 1.664(2) . ?
P1 C1 1.700(3) . ?
P1 C7 1.812(3) . ?
P1 C13 1.815(3) . ?
N1 C2 1.478(3) . ?
N1 C6 1.478(3) . ?
C1 P2 1.723(3) . ?
C1 Sn1 2.126(3) . ?
P2 C25 1.814(3) . ?
P2 C19 1.815(3) . ?
C2 C3 1.518(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.523(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.514(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.519(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.391(4) . ?
C7 C12 1.400(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.381(4) . ?
C13 C14 1.404(5) . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.385(5) . ?
C19 C20 1.399(5) . ?
C20 C21 1.394(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.394(4) . ?
C25 C26 1.400(4) . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
Sn1 O1 1.954(3) . ?
O1 Sn2 1.984(4) . ?
Cl1 Sn2 2.517(2) . ?
Sn2 Cl2 2.498(2) . ?

#

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
P2 S1 Sn1 78.33(3) . . ?
N1 P1 C1 111.80(12) . . ?
N1 P1 C7 104.43(12) . . ?
C1 P1 C7 112.94(13) . . ?
N1 P1 C13 113.22(13) . . ?
C1 P1 C13 111.21(14) . . ?
C7 P1 C13 102.75(13) . . ?
C2 N1 C6 111.8(2) . . ?
C2 N1 P1 120.94(18) . . ?
C6 N1 P1 122.01(17) . . ?
P1 C1 P2 128.45(16) . . ?
P1 C1 Sn1 128.49(15) . . ?
P2 C1 Sn1 102.31(13) . . ?
C1 P2 C25 115.51(12) . . ?
C1 P2 C19 112.83(13) . . ?
C25 P2 C19 105.24(13) . . ?
C1 P2 S1 103.80(10) . . ?
C25 P2 S1 109.97(9) . . ?
C19 P2 S1 109.49(11) . . ?
N1 C2 C3 111.1(2) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 111.9(2) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 109.4(2) . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C6 110.9(2) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C5 110.6(2) . . ?
N1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C12 119.0(3) . . ?
C8 C7 P1 122.2(2) . . ?
C12 C7 P1 118.9(2) . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 118.9(3) . . ?
C18 C13 P1 121.1(3) . . ?
C14 C13 P1 119.5(2) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.4(4) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C24 C19 C20 119.3(3) . . ?
C24 C19 P2 117.1(3) . . ?
C20 C19 P2 123.4(2) . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.9(4) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C30 C25 C26 119.1(3) . . ?
C30 C25 P2 120.0(2) . . ?
C26 C25 P2 120.8(2) . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
O1 Sn1 C1 114.2(3) . 2_656 ?
O1 Sn1 C1 117.3(3) . . ?
C1 Sn1 C1 127.77(14) 2_656 . ?
O1 Sn1 S1 85.81(16) . . ?
C1 Sn1 S1 101.33(8) 2_656 . ?
C1 Sn1 S1 75.14(8) . . ?
O1 Sn1 S1 101.98(16) . 2_656 ?
C1 Sn1 S1 75.14(8) 2_656 2_656 ?
C1 Sn1 S1 101.34(8) . 2_656 ?
S1 Sn1 S1 172.20(3) . 2_656 ?
Sn1 O1 Sn2 134.9(2) . . ?
O1 Sn2 Cl2 90.7(2) . . ?
O1 Sn2 Cl1 93.46(19) . . ?
Cl2 Sn2 Cl1 102.16(7) . . ?

#

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 N1 C2 -34.3(2) . . . . ?
C7 P1 N1 C2 -156.7(2) . . . . ?
C13 P1 N1 C2 92.3(2) . . . . ?
C1 P1 N1 C6 173.4(2) . . . . ?
C7 P1 N1 C6 51.0(2) . . . . ?
C13 P1 N1 C6 -60.0(2) . . . . ?
N1 P1 C1 P2 -107.22(19) . . . . ?
C7 P1 C1 P2 10.2(2) . . . . ?
C13 P1 C1 P2 125.14(19) . . . . ?
N1 P1 C1 Sn1 84.48(18) . . . . ?
C7 P1 C1 Sn1 -158.09(15) . . . . ?
C13 P1 C1 Sn1 -43.2(2) . . . . ?
P1 C1 P2 C25 62.6(2) . . . . ?
Sn1 C1 P2 C25 -126.71(12) . . . . ?
P1 C1 P2 C19 -58.5(2) . . . . ?
Sn1 C1 P2 C19 112.17(14) . . . . ?
P1 C1 P2 S1 -176.92(16) . . . . ?
Sn1 C1 P2 S1 -6.27(11) . . . . ?
C6 N1 C2 C3 -56.2(3) . . . . ?
P1 N1 C2 C3 148.9(2) . . . . ?
N1 C2 C3 C4 54.7(3) . . . . ?
C2 C3 C4 C5 -54.4(3) . . . . ?
C3 C4 C5 C6 55.8(3) . . . . ?
C2 N1 C6 C5 58.0(3) . . . . ?
P1 N1 C6 C5 -147.5(2) . . . . ?
C4 C5 C6 N1 -58.0(3) . . . . ?
N1 P1 C7 C8 29.1(3) . . . . ?
C1 P1 C7 C8 -92.6(2) . . . . ?
C13 P1 C7 C8 147.5(2) . . . . ?
N1 P1 C7 C12 -151.5(2) . . . . ?
C1 P1 C7 C12 86.8(2) . . . . ?
C13 P1 C7 C12 -33.1(3) . . . . ?
C12 C7 C8 C9 1.7(4) . . . . ?
P1 C7 C8 C9 -178.9(2) . . . . ?
C7 C8 C9 C10 -1.8(5) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C10 C11 C12 C7 -0.9(4) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
P1 C7 C12 C11 -179.8(2) . . . . ?
N1 P1 C13 C18 -145.7(2) . . . . ?
C1 P1 C13 C18 -18.8(3) . . . . ?
C7 P1 C13 C18 102.3(3) . . . . ?
N1 P1 C13 C14 42.1(3) . . . . ?
C1 P1 C13 C14 169.0(2) . . . . ?
C7 P1 C13 C14 -69.9(3) . . . . ?
C18 C13 C14 C15 1.4(5) . . . . ?
P1 C13 C14 C15 173.8(3) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C14 C13 C18 C17 -1.4(5) . . . . ?
P1 C13 C18 C17 -173.6(3) . . . . ?
C16 C17 C18 C13 0.4(6) . . . . ?
C1 P2 C19 C24 -65.1(3) . . . . ?
C25 P2 C19 C24 168.1(3) . . . . ?
S1 P2 C19 C24 49.9(3) . . . . ?
C1 P2 C19 C20 110.0(3) . . . . ?
C25 P2 C19 C20 -16.8(3) . . . . ?
S1 P2 C19 C20 -135.0(2) . . . . ?
C24 C19 C20 C21 -0.3(5) . . . . ?
P2 C19 C20 C21 -175.2(2) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C21 C22 C23 C24 0.9(7) . . . . ?
C20 C19 C24 C23 0.0(6) . . . . ?
P2 C19 C24 C23 175.3(3) . . . . ?
C22 C23 C24 C19 -0.3(7) . . . . ?
C1 P2 C25 C30 7.0(3) . . . . ?
C19 P2 C25 C30 132.1(2) . . . . ?
S1 P2 C25 C30 -110.0(2) . . . . ?
C1 P2 C25 C26 -174.7(2) . . . . ?
C19 P2 C25 C26 -49.6(2) . . . . ?
S1 P2 C25 C26 68.2(2) . . . . ?
C30 C25 C26 C27 -1.4(4) . . . . ?
P2 C25 C26 C27 -179.7(2) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C25 -0.1(4) . . . . ?
C26 C25 C30 C29 1.0(4) . . . . ?
P2 C25 C30 C29 179.3(2) . . . . ?

#

_refine_diff_density_max         0.599
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.077
######### additional information out of the cif_od #######  
_audit_creation_date             2021-05-11
_cell_oxdiff_length_a            28.0254(7)
_cell_oxdiff_length_b            12.3016(2)
_cell_oxdiff_length_c            18.6896(4)
_cell_oxdiff_angle_alpha         90.0039(16)
_cell_oxdiff_angle_beta          94.7230(19)
_cell_oxdiff_angle_gamma         89.9989(19)
_cell_oxdiff_volume              6421.5(2)
_cell_oxdiff_measurement_reflns_used 13615
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0349
7 6 -7 0.1369
-18 0 0 0.0051
-14 -4 5 0.0514
1 -6 8 0.0925
9 5 -7 0.1302
13 4 5 0.0769
7 7 0 0.1278
13 0 8 0.0539
-7 3 -10 0.1102
3 5 9 0.0876
-2 8 3 0.1158
1 -8 -4 0.0686
-5 -2 -11 0.1060
-8 -1 11 0.0632
-14 2 8 0.0575

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 0.0000 0.0000 -0.0081 0.0494 0.0231
7.0036 5.7386 -7.3867 -0.1289 0.6878 -0.7143
-18.1307 -0.3591 0.1618 0.1687 -0.9095 -0.3799
-14.0373 -4.1550 5.1960 0.1747 -0.9371 0.3020
0.6890 -6.0224 7.8886 0.0623 -0.3281 0.9426
8.9008 5.4740 -7.0084 -0.1431 0.7648 -0.6281
12.7018 4.1272 5.2892 -0.7747 0.5940 0.2169
7.1094 7.3448 0.0215 -0.7042 0.5389 -0.4624
12.9828 0.2040 7.7497 -0.5761 0.4425 0.6872
-6.9555 2.5903 -10.0785 0.4180 -0.0117 -0.9084
3.1527 4.6329 9.4473 -0.9851 0.0253 0.1701
-2.2083 7.7518 2.6223 -0.8167 0.0202 -0.5767
1.3699 -7.5450 -3.9257 0.8815 -0.0220 0.4716
-5.0532 -2.2740 -10.8139 0.8731 -0.0228 -0.4870
-8.1555 -1.4828 11.0203 -0.4482 -0.7316 0.5136
-13.8774 1.8354 8.0704 -0.5211 -0.8517 -0.0562

#

_oxdiff_exptl_absorpt_empirical_full_min 0.637
_oxdiff_exptl_absorpt_empirical_full_max 1.980
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0080846000
_diffrn_orient_matrix_UB_12      -0.0878756000
_diffrn_orient_matrix_UB_13      -0.0584814000
_diffrn_orient_matrix_UB_21      0.0494231000
_diffrn_orient_matrix_UB_22      0.0256034000
_diffrn_orient_matrix_UB_23      -0.0263666000
_diffrn_orient_matrix_UB_31      0.0231103000
_diffrn_orient_matrix_UB_32      -0.0854769000
_diffrn_orient_matrix_UB_33      0.0522109000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  76.00   0.50    0.52    --   47.20  63.00-127.00   50
  2  ω     90.00 174.00   0.50    2.08    --  106.49  61.00-180.00  168
  3  ω     94.00 176.00   0.50    2.08    --  106.49  63.00-127.00  164
  4  ω     95.00 178.00   0.50    2.08    --  106.49  45.00 -30.00  166
  5  ω    145.00 173.00   0.50    2.08    --  106.49  30.00 150.00   56
  6  ω    100.00 138.00   0.50    2.08    --  106.49  30.00 150.00   76
  7  ω    -66.00 -41.00   0.50    2.08    --  -86.25  63.00-127.00   50
  8  ω    -42.00 -17.00   0.50    2.08    --  -86.25  45.00   0.00   50
  9  ω    -48.00 -15.00   0.50    2.08    --  -86.25  45.00  30.00   66
 10  ω    -44.00 -19.00   0.50    2.08    --  -86.25  45.00  60.00   50
 11  ω   -116.00 -30.00   0.50    0.52    --  -47.20 -63.00  95.00  172
 12  ω   -138.00-113.00   0.50    2.08    --  -86.25 -63.00  95.00   50
 13  ω      0.00  26.00   0.50    0.52    --   47.20 -63.00  95.00   52
 14  ω     38.00  73.00   0.50    2.08    --  106.49 -61.00 150.00   70
 15  ω     38.00  71.00   0.50    2.08    --  106.49 -63.00  95.00   66
 16  ω     44.00  72.00   0.50    2.08    --  106.49 -61.00 120.00   56
 17  ω     37.00  71.00   0.50    2.08    --  106.49 -77.00   0.00   68
 18  ω     76.00 102.00   0.50    2.08    --  106.49 -77.00   0.00   52
 19  ω     38.00  68.00   0.50    2.08    --  106.49 -61.00  30.00   60
 20  ω     34.00  67.00   0.50    2.08    --  106.49 -61.00-120.00   66
 21  ω     40.00  71.00   0.50    2.08    --  106.49 -61.00-180.00   62
 22  ω     57.00  95.00   0.50    0.52    --   47.20-125.00 -90.00   76
 23  ω    -55.00  20.00   0.50    0.52    --  -47.20  63.00-127.00  150
 24  ω     -7.00  19.00   0.50    0.52    --  -47.20  19.00  30.00   52
 25  ω     72.00 105.00   0.50    2.08    --  106.49 -94.00  30.00   66
;
_diffrn_oxdiff_digest_frames     
;
0182bbb39ff2071e1bf1a5ce31b731a2df020147f7e
;
_diffrn_oxdiff_digest_hkl        
;
015e18141bd360b36006c094e6f1260d61c267
;
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         C30H30P2N2OSnCl








####################################################################### 
# 
# 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_MJ-071_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2481153'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H60 Cl N2 P4 S2 Sn, B F4, C H2 Cl2'
_chemical_formula_sum            'C61 H62 B Cl3 F4 N2 P4 S2 Sn'
_chemical_formula_weight         1322.97
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   19.76730(10)
_cell_length_b                   15.74790(10)
_cell_length_c                   19.82460(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.6490(10)
_cell_angle_gamma                90
_cell_volume                     6168.71(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    66925
_cell_measurement_theta_min      3.5190
_cell_measurement_theta_max      76.6750
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    6.529
_shelx_estimated_absorpt_T_min   0.229
_shelx_estimated_absorpt_T_max   0.315
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            86526
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.585
_diffrn_reflns_theta_max         76.757
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12728
_reflns_number_gt                12367
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (G.M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0496P)²+15.3757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12728
_refine_ls_number_parameters     718
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1S C 0.5681(5) 0.4352(6) 0.6841(4) 0.057(2) Uani 0.663(3) 1 d . . P A 1
H1SA H 0.610183 0.420482 0.660836 0.068 Uiso 0.663(3) 1 calc R U P A 1
H1SB H 0.546481 0.483506 0.659972 0.068 Uiso 0.663(3) 1 calc R U P A 1
Cl1S Cl 0.58797(13) 0.4647(3) 0.76772(15) 0.0925(14) Uani 0.663(3) 1 d . . P A
1
Cl2S Cl 0.51135(13) 0.34483(14) 0.68235(13) 0.0725(6) Uani 0.663(3) 1 d . . P A
1
C1L C 0.5724(10) 0.3913(13) 0.6930(9) 0.057(2) Uani 0.337(3) 1 d . . P A 2
H1LA H 0.597625 0.337114 0.690461 0.068 Uiso 0.337(3) 1 calc R U P A 2
H1LB H 0.596523 0.434553 0.666552 0.068 Uiso 0.337(3) 1 calc R U P A 2
Cl1L Cl 0.5676(3) 0.4239(7) 0.7770(3) 0.0925(14) Uani 0.337(3) 1 d . . P A 2
Cl2L Cl 0.4879(3) 0.3777(3) 0.6595(3) 0.0725(6) Uani 0.337(3) 1 d . . P A 2
B1 B 0.7188(5) 0.4938(5) 0.5929(4) 0.0349(16) Uani 0.530(3) 1 d D U P B 1
F1 F 0.7875(4) 0.4747(10) 0.5936(9) 0.063(2) Uani 0.530(3) 1 d D U P B 1
F2 F 0.6997(3) 0.5180(3) 0.6567(3) 0.0567(5) Uani 0.530(3) 1 d D U P B 1
F3 F 0.7077(3) 0.5628(3) 0.5501(2) 0.0567(5) Uani 0.530(3) 1 d D U P B 1
F4 F 0.6800(3) 0.4257(3) 0.5721(3) 0.0567(5) Uani 0.530(3) 1 d D U P B 1
B1A B 0.7251(5) 0.4777(5) 0.5791(4) 0.0349(16) Uani 0.470(3) 1 d D U P B 2
F1A F 0.7947(5) 0.4885(12) 0.5838(10) 0.063(2) Uani 0.470(3) 1 d D U P B 2
F2A F 0.7015(3) 0.4845(3) 0.5135(3) 0.0567(5) Uani 0.470(3) 1 d D U P B 2
F3A F 0.6948(3) 0.5361(4) 0.6213(3) 0.0567(5) Uani 0.470(3) 1 d D U P B 2
F4A F 0.7097(3) 0.3980(3) 0.6029(3) 0.0567(5) Uani 0.470(3) 1 d D U P B 2
Sn01 Sn 0.16201(2) 0.00976(2) 0.41707(2) 0.01379(6) Uani 1 1 d . . . . .
Cl1 Cl 0.04676(6) 0.02780(7) 0.41785(5) 0.0480(2) Uani 1 1 d . . . . .
S1 S 0.18307(3) 0.14093(4) 0.49334(3) 0.01886(13) Uani 1 1 d . . . . .
P1 P 0.20832(3) -0.14880(4) 0.52992(3) 0.01490(13) Uani 1 1 d . . . . .
N1 N 0.28183(11) -0.19294(15) 0.51039(11) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.20123(13) -0.04415(17) 0.50783(12) 0.0156(5) Uani 1 1 d . . . . .
C9 C 0.09485(15) -0.32795(19) 0.42935(16) 0.0254(6) Uani 1 1 d . . . . .
H9 H 0.102168 -0.380977 0.407903 0.030 Uiso 1 1 calc R U . . .
C10 C 0.03005(16) -0.2935(2) 0.43034(17) 0.0292(7) Uani 1 1 d . . . . .
H10 H -0.006890 -0.323073 0.409589 0.035 Uiso 1 1 calc R U . . .
C11 C 0.01922(15) -0.2157(2) 0.46164(17) 0.0287(7) Uani 1 1 d . . . . .
H11 H -0.025168 -0.192711 0.462442 0.034 Uiso 1 1 calc R U . . .
C12 C 0.07263(14) -0.17192(18) 0.49153(15) 0.0213(6) Uani 1 1 d . . . . .
H12 H 0.064978 -0.118794 0.512688 0.026 Uiso 1 1 calc R U . . .
C13 C 0.13837(14) -0.20598(17) 0.49064(14) 0.0180(5) Uani 1 1 d . . . . .
C14 C 0.25508(17) -0.13170(18) 0.66238(14) 0.0254(6) Uani 1 1 d . . . . .
H14 H 0.295057 -0.109335 0.643705 0.030 Uiso 1 1 calc R U . . .
C15 C 0.2484(2) -0.1335(2) 0.73240(15) 0.0332(7) Uani 1 1 d . . . . .
H15 H 0.283529 -0.111575 0.761150 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1910(2) -0.1671(3) 0.75965(17) 0.0402(9) Uani 1 1 d . . . . .
H16 H 0.186011 -0.167074 0.807157 0.048 Uiso 1 1 calc R U . . .
C17 C 0.14068(19) -0.2010(4) 0.71787(19) 0.0539(13) Uani 1 1 d . . . . .
H17 H 0.101905 -0.226066 0.736918 0.065 Uiso 1 1 calc R U . . .
C18 C 0.14652(18) -0.1986(3) 0.64788(18) 0.0437(10) Uani 1 1 d . . . . .
H18 H 0.111682 -0.221566 0.619364 0.052 Uiso 1 1 calc R U . . .
C19 C 0.17169(16) 0.05475(18) 0.63313(14) 0.0225(6) Uani 1 1 d . . . . .
C20 C 0.20325(18) 0.05873(19) 0.69681(14) 0.0265(6) Uani 1 1 d . . . . .
H20 H 0.251173 0.055909 0.701267 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1645(2) 0.0668(2) 0.75362(16) 0.0381(8) Uani 1 1 d . . . . .
H21 H 0.185986 0.067641 0.797109 0.046 Uiso 1 1 calc R U . . .
C22 C 0.0956(2) 0.0736(3) 0.74759(18) 0.0475(10) Uani 1 1 d . . . . .
H22 H 0.069568 0.080920 0.786695 0.057 Uiso 1 1 calc R U . . .
C23 C 0.0637(2) 0.0699(3) 0.6842(2) 0.0517(11) Uani 1 1 d . . . . .
H23 H 0.015843 0.074525 0.680047 0.062 Uiso 1 1 calc R U . . .
S2 S 0.15788(3) -0.12118(4) 0.33665(3) 0.01736(13) Uani 1 1 d . . . . .
P2 P 0.21676(3) 0.04618(4) 0.55542(3) 0.01610(13) Uani 1 1 d . . . . .
N2 N 0.30161(11) 0.19171(15) 0.33537(11) 0.0179(4) Uani 1 1 d . . . . .
C2 C 0.30711(14) -0.18244(19) 0.44156(14) 0.0212(6) Uani 1 1 d . . . . .
H2A H 0.289444 -0.128719 0.422007 0.025 Uiso 1 1 calc R U . . .
H2B H 0.290399 -0.229777 0.412756 0.025 Uiso 1 1 calc R U . . .
C24 C 0.10143(18) 0.0595(3) 0.62740(17) 0.0363(8) Uani 1 1 d . . . . .
H24 H 0.079464 0.055594 0.584264 0.044 Uiso 1 1 calc R U . . .
C25 C 0.30554(14) 0.06641(18) 0.57583(14) 0.0209(5) Uani 1 1 d . . . . .
C26 C 0.35467(15) 0.00986(19) 0.55583(15) 0.0232(6) Uani 1 1 d . . . . .
H26 H 0.341807 -0.041778 0.534262 0.028 Uiso 1 1 calc R U . . .
C27 C 0.42277(16) 0.0284(2) 0.56722(17) 0.0307(7) Uani 1 1 d . . . . .
H27 H 0.456339 -0.010915 0.554071 0.037 Uiso 1 1 calc R U . . .
C28 C 0.44177(17) 0.1042(2) 0.59770(17) 0.0339(7) Uani 1 1 d . . . . .
H28 H 0.488351 0.117080 0.605076 0.041 Uiso 1 1 calc R U . . .
C29 C 0.39262(19) 0.1613(2) 0.61749(19) 0.0373(8) Uani 1 1 d . . . . .
H29 H 0.405687 0.213357 0.638302 0.045 Uiso 1 1 calc R U . . .
C30 C 0.32461(17) 0.1427(2) 0.60699(17) 0.0306(7) Uani 1 1 d . . . . .
H30 H 0.291074 0.181689 0.620909 0.037 Uiso 1 1 calc R U . . .
C31 C 0.20784(13) 0.05458(16) 0.32866(13) 0.0152(5) Uani 1 1 d . . . . .
C32 C 0.33384(15) 0.1639(2) 0.39953(14) 0.0226(6) Uani 1 1 d . . . . .
H32A H 0.317181 0.106733 0.411403 0.027 Uiso 1 1 calc R U . . .
H32B H 0.321829 0.203615 0.436028 0.027 Uiso 1 1 calc R U . . .
C33 C 0.41070(15) 0.1617(2) 0.39297(17) 0.0306(7) Uani 1 1 d . . . . .
H33A H 0.432128 0.146742 0.437145 0.037 Uiso 1 1 calc R U . . .
H33B H 0.422759 0.117171 0.360139 0.037 Uiso 1 1 calc R U . . .
C34 C 0.43794(17) 0.2472(2) 0.36966(18) 0.0361(8) Uani 1 1 d . . . . .
H34A H 0.430905 0.290484 0.404954 0.043 Uiso 1 1 calc R U . . .
H34B H 0.487144 0.242560 0.362410 0.043 Uiso 1 1 calc R U . . .
C35 C 0.40177(16) 0.2743(2) 0.30427(18) 0.0315(7) Uani 1 1 d . . . . .
H35A H 0.417660 0.331404 0.291081 0.038 Uiso 1 1 calc R U . . .
H35B H 0.412702 0.234073 0.267792 0.038 Uiso 1 1 calc R U . . .
C36 C 0.32555(15) 0.27625(19) 0.31314(16) 0.0254(6) Uani 1 1 d . . . . .
H36A H 0.314225 0.319638 0.347150 0.030 Uiso 1 1 calc R U . . .
H36B H 0.302533 0.291808 0.269883 0.030 Uiso 1 1 calc R U . . .
C37 C 0.22891(14) 0.16892(17) 0.21806(14) 0.0184(5) Uani 1 1 d . . . . .
C38 C 0.28653(15) 0.14051(18) 0.18544(14) 0.0229(6) Uani 1 1 d . . . . .
H38 H 0.325136 0.122655 0.211344 0.027 Uiso 1 1 calc R U . . .
C39 C 0.28767(18) 0.1382(2) 0.11554(15) 0.0296(7) Uani 1 1 d . . . . .
H39 H 0.326856 0.118724 0.093625 0.035 Uiso 1 1 calc R U . . .
C40 C 0.23124(19) 0.1646(2) 0.07768(16) 0.0333(7) Uani 1 1 d . . . . .
H40 H 0.231590 0.162220 0.029809 0.040 Uiso 1 1 calc R U . . .
C41 C 0.17472(17) 0.1943(2) 0.10943(16) 0.0311(7) Uani 1 1 d . . . . .
H41 H 0.136673 0.213144 0.083145 0.037 Uiso 1 1 calc R U . . .
C42 C 0.17279(15) 0.19695(19) 0.17940(15) 0.0240(6) Uani 1 1 d . . . . .
H42 H 0.133723 0.217606 0.200872 0.029 Uiso 1 1 calc R U . . .
C43 C 0.15946(14) 0.22297(18) 0.34149(14) 0.0194(5) Uani 1 1 d . . . . .
C44 C 0.17379(16) 0.29229(18) 0.38319(14) 0.0224(6) Uani 1 1 d . . . . .
H44 H 0.219406 0.309265 0.391359 0.027 Uiso 1 1 calc R U . . .
C45 C 0.12147(18) 0.3369(2) 0.41301(16) 0.0308(7) Uani 1 1 d . . . . .
H45 H 0.131431 0.383844 0.441715 0.037 Uiso 1 1 calc R U . . .
C46 C 0.05532(19) 0.3126(2) 0.40062(19) 0.0388(8) Uani 1 1 d . . . . .
H46 H 0.019662 0.342652 0.421115 0.047 Uiso 1 1 calc R U . . .
C47 C 0.04065(17) 0.2451(3) 0.3588(2) 0.0411(9) Uani 1 1 d . . . . .
H47 H -0.005188 0.229498 0.349973 0.049 Uiso 1 1 calc R U . . .
C48 C 0.09217(15) 0.1993(2) 0.32922(17) 0.0289(6) Uani 1 1 d . . . . .
H48 H 0.081627 0.152174 0.300866 0.035 Uiso 1 1 calc R U . . .
C49 C 0.29177(14) -0.07604(18) 0.26352(13) 0.0180(5) Uani 1 1 d . . . . .
C50 C 0.34854(14) -0.02963(19) 0.28457(14) 0.0208(5) Uani 1 1 d . . . . .
H50 H 0.342982 0.024226 0.305275 0.025 Uiso 1 1 calc R U . . .
C51 C 0.41307(15) -0.0614(2) 0.27555(16) 0.0280(6) Uani 1 1 d . . . . .
H51 H 0.451533 -0.028931 0.289418 0.034 Uiso 1 1 calc R U . . .
C52 C 0.42138(16) -0.1405(2) 0.24627(17) 0.0300(7) Uani 1 1 d . . . . .
H52 H 0.465565 -0.162407 0.240195 0.036 Uiso 1 1 calc R U . . .
C53 C 0.36516(16) -0.1877(2) 0.22583(17) 0.0299(7) Uani 1 1 d . . . . .
H53 H 0.370936 -0.242102 0.206160 0.036 Uiso 1 1 calc R U . . .
C54 C 0.30051(15) -0.15559(19) 0.23402(15) 0.0242(6) Uani 1 1 d . . . . .
H54 H 0.262162 -0.187837 0.219521 0.029 Uiso 1 1 calc R U . . .
C55 C 0.16342(15) -0.02756(17) 0.19837(14) 0.0193(5) Uani 1 1 d . . . . .
C56 C 0.19460(17) -0.03825(19) 0.13687(14) 0.0240(6) Uani 1 1 d . . . . .
H56 H 0.241749 -0.049693 0.135910 0.029 Uiso 1 1 calc R U . . .
C57 C 0.15666(19) -0.0322(2) 0.07667(16) 0.0321(7) Uani 1 1 d . . . . .
H57 H 0.177881 -0.040027 0.034735 0.039 Uiso 1 1 calc R U . . .
C58 C 0.0885(2) -0.0148(2) 0.07800(18) 0.0370(8) Uani 1 1 d . . . . .
H58 H 0.062862 -0.010566 0.036864 0.044 Uiso 1 1 calc R U . . .
C59 C 0.05708(18) -0.0033(2) 0.13863(19) 0.0326(7) Uani 1 1 d . . . . .
H59 H 0.010062 0.009039 0.139043 0.039 Uiso 1 1 calc R U . . .
C60 C 0.09399(16) -0.00989(19) 0.19888(16) 0.0249(6) Uani 1 1 d . . . . .
H60 H 0.072192 -0.002408 0.240557 0.030 Uiso 1 1 calc R U . . .
P3 P 0.22616(3) 0.15732(4) 0.30855(3) 0.01465(13) Uani 1 1 d . . . . .
C3 C 0.38440(15) -0.1811(2) 0.44220(16) 0.0266(6) Uani 1 1 d . . . . .
H3A H 0.399947 -0.181313 0.395175 0.032 Uiso 1 1 calc R U . . .
H3B H 0.400754 -0.128036 0.463979 0.032 Uiso 1 1 calc R U . . .
P4 P 0.20783(3) -0.03572(4) 0.27944(3) 0.01429(13) Uani 1 1 d . . . . .
C4 C 0.41461(16) -0.2567(2) 0.47967(17) 0.0318(7) Uani 1 1 d . . . . .
H4A H 0.464347 -0.250000 0.483891 0.038 Uiso 1 1 calc R U . . .
H4B H 0.404870 -0.309217 0.453752 0.038 Uiso 1 1 calc R U . . .
C5 C 0.38531(16) -0.2643(2) 0.54967(16) 0.0319(7) Uani 1 1 d . . . . .
H5A H 0.398458 -0.214011 0.577052 0.038 Uiso 1 1 calc R U . . .
H5B H 0.403818 -0.315440 0.572562 0.038 Uiso 1 1 calc R U . . .
C6 C 0.30828(15) -0.27041(18) 0.54406(15) 0.0223(6) Uani 1 1 d . . . . .
H6A H 0.294864 -0.321250 0.517516 0.027 Uiso 1 1 calc R U . . .
H6B H 0.289339 -0.275620 0.589562 0.027 Uiso 1 1 calc R U . . .
C7 C 0.20359(15) -0.16240(18) 0.62005(14) 0.0209(6) Uani 1 1 d . . . . .
C8 C 0.14900(14) -0.28446(18) 0.45992(14) 0.0207(5) Uani 1 1 d . . . . .
H8 H 0.193166 -0.308252 0.459845 0.025 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
C1S Cl1S 1.754(8) . ?
C1S Cl2S 1.812(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1L Cl1L 1.75(2) . ?
C1L Cl2L 1.79(2) . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?
B1 F4 1.375(8) . ?
B1 F2 1.384(7) . ?
B1 F1 1.391(8) . ?
B1 F3 1.392(8) . ?
B1A F2A 1.374(8) . ?
B1A F4A 1.378(8) . ?
B1A F1A 1.387(8) . ?
B1A F3A 1.390(8) . ?
Sn01 C1 2.116(2) . ?
Sn01 C31 2.117(2) . ?
Sn01 Cl1 2.2964(11) . ?
Sn01 S1 2.5866(7) . ?
Sn01 S2 2.6063(6) . ?
Sn01 P2 2.9753(7) . ?
Sn01 P4 2.9866(6) . ?
S1 P2 2.0341(9) . ?
P1 N1 1.666(2) . ?
P1 C1 1.710(3) . ?
P1 C7 1.805(3) . ?
P1 C13 1.808(3) . ?
N1 C2 1.476(3) . ?
N1 C6 1.479(3) . ?
C1 P2 1.729(3) . ?
C9 C10 1.392(4) . ?
C9 C8 1.395(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(4) . ?
C12 H12 0.9500 . ?
C13 C8 1.396(4) . ?
C14 C7 1.387(4) . ?
C14 C15 1.398(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(5) . ?
C17 H17 0.9500 . ?
C18 C7 1.392(5) . ?
C18 H18 0.9500 . ?
C19 C24 1.392(5) . ?
C19 C20 1.393(4) . ?
C19 P2 1.807(3) . ?
C20 C21 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.368(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
S2 P4 2.0338(9) . ?
P2 C25 1.818(3) . ?
N2 C32 1.473(3) . ?
N2 C36 1.484(4) . ?
N2 P3 1.660(2) . ?
C2 C3 1.528(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 C30 1.398(4) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 P3 1.708(3) . ?
C31 P4 1.725(3) . ?
C32 C33 1.529(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.527(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.524(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.522(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.399(4) . ?
C37 C42 1.401(4) . ?
C37 P3 1.806(3) . ?
C38 C39 1.387(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.393(4) . ?
C43 C48 1.396(4) . ?
C43 P3 1.812(3) . ?
C44 C45 1.396(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.374(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.393(4) . ?
C49 C54 1.395(4) . ?
C49 P4 1.813(3) . ?
C50 C51 1.386(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.387(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.392(4) . ?
C55 C60 1.401(4) . ?
C55 P4 1.813(3) . ?
C56 C57 1.394(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.376(6) . ?
C57 H57 0.9500 . ?
C58 C59 1.381(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.385(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C3 C4 1.517(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.524(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.527(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8 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
Cl1S C1S Cl2S 110.4(4) . . ?
Cl1S C1S H1SA 109.6 . . ?
Cl2S C1S H1SA 109.6 . . ?
Cl1S C1S H1SB 109.6 . . ?
Cl2S C1S H1SB 109.6 . . ?
H1SA C1S H1SB 108.1 . . ?
Cl1L C1L Cl2L 108.2(12) . . ?
Cl1L C1L H1LA 110.1 . . ?
Cl2L C1L H1LA 110.1 . . ?
Cl1L C1L H1LB 110.1 . . ?
Cl2L C1L H1LB 110.1 . . ?
H1LA C1L H1LB 108.4 . . ?
F4 B1 F2 109.0(6) . . ?
F4 B1 F1 111.7(8) . . ?
F2 B1 F1 110.0(9) . . ?
F4 B1 F3 110.5(6) . . ?
F2 B1 F3 107.5(6) . . ?
F1 B1 F3 108.1(9) . . ?
F2A B1A F4A 108.8(7) . . ?
F2A B1A F1A 111.3(10) . . ?
F4A B1A F1A 108.5(10) . . ?
F2A B1A F3A 112.2(7) . . ?
F4A B1A F3A 107.1(7) . . ?
F1A B1A F3A 108.8(10) . . ?
C1 Sn01 C31 133.04(10) . . ?
C1 Sn01 Cl1 112.53(7) . . ?
C31 Sn01 Cl1 114.37(8) . . ?
C1 Sn01 S1 76.96(7) . . ?
C31 Sn01 S1 98.75(7) . . ?
Cl1 Sn01 S1 92.31(3) . . ?
C1 Sn01 S2 101.94(7) . . ?
C31 Sn01 S2 76.35(7) . . ?
Cl1 Sn01 S2 95.07(3) . . ?
S1 Sn01 S2 172.35(2) . . ?
C1 Sn01 P2 34.81(7) . . ?
C31 Sn01 P2 123.09(7) . . ?
Cl1 Sn01 P2 107.73(3) . . ?
S1 Sn01 P2 42.182(19) . . ?
S2 Sn01 P2 136.10(2) . . ?
C1 Sn01 P4 124.55(7) . . ?
C31 Sn01 P4 34.45(7) . . ?
Cl1 Sn01 P4 111.27(3) . . ?
S1 Sn01 P4 132.66(2) . . ?
S2 Sn01 P4 41.962(19) . . ?
P2 Sn01 P4 140.946(19) . . ?
P2 S1 Sn01 79.18(3) . . ?
N1 P1 C1 114.09(12) . . ?
N1 P1 C7 104.53(12) . . ?
C1 P1 C7 111.21(13) . . ?
N1 P1 C13 110.70(12) . . ?
C1 P1 C13 108.29(12) . . ?
C7 P1 C13 107.85(13) . . ?
C2 N1 C6 112.6(2) . . ?
C2 N1 P1 119.26(18) . . ?
C6 N1 P1 122.59(18) . . ?
P1 C1 P2 129.87(15) . . ?
P1 C1 Sn01 129.02(14) . . ?
P2 C1 Sn01 100.88(12) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 119.6(3) . . ?
C8 C13 P1 120.4(2) . . ?
C12 C13 P1 120.0(2) . . ?
C7 C14 C15 120.3(3) . . ?
C7 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C7 C18 C17 119.8(4) . . ?
C7 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C24 C19 C20 119.4(3) . . ?
C24 C19 P2 116.7(2) . . ?
C20 C19 P2 123.8(2) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
P4 S2 Sn01 79.07(3) . . ?
C1 P2 C19 116.26(13) . . ?
C1 P2 C25 114.87(13) . . ?
C19 P2 C25 107.08(14) . . ?
C1 P2 S1 102.91(9) . . ?
C19 P2 S1 107.47(10) . . ?
C25 P2 S1 107.66(10) . . ?
C1 P2 Sn01 44.31(8) . . ?
C19 P2 Sn01 128.70(10) . . ?
C25 P2 Sn01 124.21(9) . . ?
S1 P2 Sn01 58.64(2) . . ?
C32 N2 C36 112.9(2) . . ?
C32 N2 P3 122.84(19) . . ?
C36 N2 P3 119.27(19) . . ?
N1 C2 C3 111.0(2) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C23 C24 C19 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C26 C25 C30 119.8(3) . . ?
C26 C25 P2 120.3(2) . . ?
C30 C25 P2 119.7(2) . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 119.7(3) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
P3 C31 P4 130.23(15) . . ?
P3 C31 Sn01 127.43(14) . . ?
P4 C31 Sn01 101.56(12) . . ?
N2 C32 C33 109.9(2) . . ?
N2 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
N2 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 111.4(3) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 110.1(3) . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 110.4(3) . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
N2 C36 C35 110.0(2) . . ?
N2 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
N2 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C38 C37 C42 119.3(3) . . ?
C38 C37 P3 118.4(2) . . ?
C42 C37 P3 122.0(2) . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 119.5(3) . . ?
C41 C42 H42 120.2 . . ?
C37 C42 H42 120.2 . . ?
C44 C43 C48 119.3(3) . . ?
C44 C43 P3 121.6(2) . . ?
C48 C43 P3 119.0(2) . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.7(3) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C47 C48 C43 119.6(3) . . ?
C47 C48 H48 120.2 . . ?
C43 C48 H48 120.2 . . ?
C50 C49 C54 119.2(3) . . ?
C50 C49 P4 119.8(2) . . ?
C54 C49 P4 120.8(2) . . ?
C51 C50 C49 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 119.9(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C53 120.0(3) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 120.2(3) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 120.1(3) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56 C55 C60 119.3(3) . . ?
C56 C55 P4 123.5(2) . . ?
C60 C55 P4 117.2(2) . . ?
C55 C56 C57 120.0(3) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0(3) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.5(3) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C58 C59 C60 120.1(3) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C55 120.0(3) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
N2 P3 C31 115.40(12) . . ?
N2 P3 C37 103.46(12) . . ?
C31 P3 C37 109.90(12) . . ?
N2 P3 C43 110.78(13) . . ?
C31 P3 C43 107.17(13) . . ?
C37 P3 C43 110.08(13) . . ?
C4 C3 C2 111.9(3) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C31 P4 C49 113.70(13) . . ?
C31 P4 C55 115.79(13) . . ?
C49 P4 C55 107.02(13) . . ?
C31 P4 S2 102.85(9) . . ?
C49 P4 S2 109.07(9) . . ?
C55 P4 S2 108.11(9) . . ?
C31 P4 Sn01 43.99(8) . . ?
C49 P4 Sn01 123.11(9) . . ?
C55 P4 Sn01 129.85(10) . . ?
S2 P4 Sn01 58.96(2) . . ?
C3 C4 C5 110.7(3) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 110.1(3) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.2 . . ?
N1 C6 C5 108.6(2) . . ?
N1 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
C14 C7 C18 119.4(3) . . ?
C14 C7 P1 120.0(2) . . ?
C18 C7 P1 120.5(2) . . ?
C9 C8 C13 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C13 C8 H8 120.0 . . ?

#

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 N1 C2 -49.5(2) . . . . ?
C7 P1 N1 C2 -171.2(2) . . . . ?
C13 P1 N1 C2 72.9(2) . . . . ?
C1 P1 N1 C6 158.6(2) . . . . ?
C7 P1 N1 C6 36.9(2) . . . . ?
C13 P1 N1 C6 -79.0(2) . . . . ?
N1 P1 C1 P2 -95.4(2) . . . . ?
C7 P1 C1 P2 22.5(2) . . . . ?
C13 P1 C1 P2 140.85(19) . . . . ?
N1 P1 C1 Sn01 91.08(19) . . . . ?
C7 P1 C1 Sn01 -151.00(17) . . . . ?
C13 P1 C1 Sn01 -32.7(2) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C12 C13 C8 -0.5(4) . . . . ?
C11 C12 C13 P1 -179.9(2) . . . . ?
N1 P1 C13 C8 10.8(3) . . . . ?
C1 P1 C13 C8 136.6(2) . . . . ?
C7 P1 C13 C8 -103.0(2) . . . . ?
N1 P1 C13 C12 -169.9(2) . . . . ?
C1 P1 C13 C12 -44.1(3) . . . . ?
C7 P1 C13 C12 76.3(2) . . . . ?
C7 C14 C15 C16 1.0(5) . . . . ?
C14 C15 C16 C17 1.6(5) . . . . ?
C15 C16 C17 C18 -2.3(6) . . . . ?
C16 C17 C18 C7 0.4(7) . . . . ?
C24 C19 C20 C21 0.4(5) . . . . ?
P2 C19 C20 C21 178.8(2) . . . . ?
C19 C20 C21 C22 -2.1(5) . . . . ?
C20 C21 C22 C23 1.9(6) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
P1 C1 P2 C19 -55.4(2) . . . . ?
Sn01 C1 P2 C19 119.51(13) . . . . ?
P1 C1 P2 C25 70.8(2) . . . . ?
Sn01 C1 P2 C25 -114.35(13) . . . . ?
P1 C1 P2 S1 -172.53(17) . . . . ?
Sn01 C1 P2 S1 2.35(11) . . . . ?
P1 C1 P2 Sn01 -174.9(3) . . . . ?
C24 C19 P2 C1 -63.3(3) . . . . ?
C20 C19 P2 C1 118.3(3) . . . . ?
C24 C19 P2 C25 166.8(3) . . . . ?
C20 C19 P2 C25 -11.7(3) . . . . ?
C24 C19 P2 S1 51.3(3) . . . . ?
C20 C19 P2 S1 -127.1(2) . . . . ?
C24 C19 P2 Sn01 -12.1(3) . . . . ?
C20 C19 P2 Sn01 169.4(2) . . . . ?
C6 N1 C2 C3 -56.9(3) . . . . ?
P1 N1 C2 C3 148.6(2) . . . . ?
C22 C23 C24 C19 -1.5(7) . . . . ?
C20 C19 C24 C23 1.4(6) . . . . ?
P2 C19 C24 C23 -177.1(3) . . . . ?
C1 P2 C25 C26 -2.4(3) . . . . ?
C19 P2 C25 C26 128.3(2) . . . . ?
S1 P2 C25 C26 -116.4(2) . . . . ?
Sn01 P2 C25 C26 -52.8(3) . . . . ?
C1 P2 C25 C30 172.3(2) . . . . ?
C19 P2 C25 C30 -56.9(3) . . . . ?
S1 P2 C25 C30 58.4(3) . . . . ?
Sn01 P2 C25 C30 122.0(2) . . . . ?
C30 C25 C26 C27 0.6(4) . . . . ?
P2 C25 C26 C27 175.4(2) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C25 -0.5(5) . . . . ?
C26 C25 C30 C29 0.2(5) . . . . ?
P2 C25 C30 C29 -174.6(3) . . . . ?
C36 N2 C32 C33 -57.7(3) . . . . ?
P3 N2 C32 C33 147.5(2) . . . . ?
N2 C32 C33 C34 55.2(3) . . . . ?
C32 C33 C34 C35 -54.9(4) . . . . ?
C33 C34 C35 C36 55.7(4) . . . . ?
C32 N2 C36 C35 59.1(3) . . . . ?
P3 N2 C36 C35 -145.1(2) . . . . ?
C34 C35 C36 N2 -57.2(4) . . . . ?
C42 C37 C38 C39 -1.5(4) . . . . ?
P3 C37 C38 C39 171.9(2) . . . . ?
C37 C38 C39 C40 0.2(5) . . . . ?
C38 C39 C40 C41 1.1(5) . . . . ?
C39 C40 C41 C42 -1.1(5) . . . . ?
C40 C41 C42 C37 -0.2(5) . . . . ?
C38 C37 C42 C41 1.4(4) . . . . ?
P3 C37 C42 C41 -171.7(2) . . . . ?
C48 C43 C44 C45 0.8(4) . . . . ?
P3 C43 C44 C45 -173.9(2) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C44 C45 C46 C47 -0.4(5) . . . . ?
C45 C46 C47 C48 1.1(6) . . . . ?
C46 C47 C48 C43 -0.9(5) . . . . ?
C44 C43 C48 C47 -0.1(5) . . . . ?
P3 C43 C48 C47 174.8(3) . . . . ?
C54 C49 C50 C51 0.9(4) . . . . ?
P4 C49 C50 C51 177.0(2) . . . . ?
C49 C50 C51 C52 -1.0(5) . . . . ?
C50 C51 C52 C53 0.2(5) . . . . ?
C51 C52 C53 C54 0.6(5) . . . . ?
C52 C53 C54 C49 -0.7(5) . . . . ?
C50 C49 C54 C53 -0.1(4) . . . . ?
P4 C49 C54 C53 -176.2(2) . . . . ?
C60 C55 C56 C57 -0.6(4) . . . . ?
P4 C55 C56 C57 179.1(2) . . . . ?
C55 C56 C57 C58 0.6(5) . . . . ?
C56 C57 C58 C59 -0.1(5) . . . . ?
C57 C58 C59 C60 -0.4(5) . . . . ?
C58 C59 C60 C55 0.4(5) . . . . ?
C56 C55 C60 C59 0.1(4) . . . . ?
P4 C55 C60 C59 -179.6(2) . . . . ?
C32 N2 P3 C31 -34.4(3) . . . . ?
C36 N2 P3 C31 172.4(2) . . . . ?
C32 N2 P3 C37 -154.5(2) . . . . ?
C36 N2 P3 C37 52.3(2) . . . . ?
C32 N2 P3 C43 87.6(2) . . . . ?
C36 N2 P3 C43 -65.6(2) . . . . ?
P4 C31 P3 N2 -103.3(2) . . . . ?
Sn01 C31 P3 N2 88.79(19) . . . . ?
P4 C31 P3 C37 13.2(2) . . . . ?
Sn01 C31 P3 C37 -154.72(16) . . . . ?
P4 C31 P3 C43 132.8(2) . . . . ?
Sn01 C31 P3 C43 -35.1(2) . . . . ?
C38 C37 P3 N2 46.0(2) . . . . ?
C42 C37 P3 N2 -140.8(2) . . . . ?
C38 C37 P3 C31 -77.7(2) . . . . ?
C42 C37 P3 C31 95.5(3) . . . . ?
C38 C37 P3 C43 164.5(2) . . . . ?
C42 C37 P3 C43 -22.3(3) . . . . ?
C44 C43 P3 N2 0.3(3) . . . . ?
C48 C43 P3 N2 -174.4(2) . . . . ?
C44 C43 P3 C31 127.0(2) . . . . ?
C48 C43 P3 C31 -47.7(3) . . . . ?
C44 C43 P3 C37 -113.5(2) . . . . ?
C48 C43 P3 C37 71.8(3) . . . . ?
N1 C2 C3 C4 51.8(3) . . . . ?
P3 C31 P4 C49 75.9(2) . . . . ?
Sn01 C31 P4 C49 -113.83(13) . . . . ?
P3 C31 P4 C55 -48.6(2) . . . . ?
Sn01 C31 P4 C55 121.61(13) . . . . ?
P3 C31 P4 S2 -166.26(17) . . . . ?
Sn01 C31 P4 S2 3.95(11) . . . . ?
P3 C31 P4 Sn01 -170.2(3) . . . . ?
C50 C49 P4 C31 -6.5(3) . . . . ?
C54 C49 P4 C31 169.6(2) . . . . ?
C50 C49 P4 C55 122.7(2) . . . . ?
C54 C49 P4 C55 -61.2(3) . . . . ?
C50 C49 P4 S2 -120.6(2) . . . . ?
C54 C49 P4 S2 55.5(2) . . . . ?
C50 C49 P4 Sn01 -55.8(2) . . . . ?
C54 C49 P4 Sn01 120.3(2) . . . . ?
C56 C55 P4 C31 118.8(2) . . . . ?
C60 C55 P4 C31 -61.5(3) . . . . ?
C56 C55 P4 C49 -9.1(3) . . . . ?
C60 C55 P4 C49 170.6(2) . . . . ?
C56 C55 P4 S2 -126.5(2) . . . . ?
C60 C55 P4 S2 53.2(2) . . . . ?
C56 C55 P4 Sn01 169.23(19) . . . . ?
C60 C55 P4 Sn01 -11.1(3) . . . . ?
C2 C3 C4 C5 -52.3(4) . . . . ?
C3 C4 C5 C6 56.5(4) . . . . ?
C2 N1 C6 C5 60.8(3) . . . . ?
P1 N1 C6 C5 -145.6(2) . . . . ?
C4 C5 C6 N1 -59.9(3) . . . . ?
C15 C14 C7 C18 -2.9(5) . . . . ?
C15 C14 C7 P1 172.9(2) . . . . ?
C17 C18 C7 C14 2.2(6) . . . . ?
C17 C18 C7 P1 -173.7(3) . . . . ?
N1 P1 C7 C14 56.0(3) . . . . ?
C1 P1 C7 C14 -67.6(3) . . . . ?
C13 P1 C7 C14 173.8(2) . . . . ?
N1 P1 C7 C18 -128.2(3) . . . . ?
C1 P1 C7 C18 108.2(3) . . . . ?
C13 P1 C7 C18 -10.4(3) . . . . ?
C10 C9 C8 C13 -0.9(4) . . . . ?
C12 C13 C8 C9 1.1(4) . . . . ?
P1 C13 C8 C9 -179.6(2) . . . . ?

#

_refine_diff_density_max         1.884
_refine_diff_density_min         -1.933
_refine_diff_density_rms         0.091
######### additional information out of the cif_od #######  
_audit_creation_date             2024-05-24
_cell_oxdiff_length_a            19.7662(2)
_cell_oxdiff_length_b            15.75284(11)
_cell_oxdiff_length_c            19.81947(12)
_cell_oxdiff_angle_alpha         90.0155(5)
_cell_oxdiff_angle_beta          91.6357(7)
_cell_oxdiff_angle_gamma         90.0313(7)
_cell_oxdiff_volume              6168.73(8)
_cell_oxdiff_measurement_reflns_used 66926
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -9 -6 0.1006
-3 1 -12 0.1406
-4 7 -8 0.1431
0 5 11 0.1096
2 0 13 0.0833
4 -7 8 0.1162
2 -9 -6 0.1017
-4 -9 5 0.1383
-7 2 11 0.0899
4 9 -5 0.1535
7 4 -10 0.1473
7 -2 -11 0.1383
-4 8 8 0.1340
11 0 -7 0.1274
10 6 -3 0.1441
-8 5 8 0.1127
-11 0 7 0.1048
12 -3 3 0.0969
8 4 8 0.1108
-10 7 1 0.1389
-12 3 -3 0.1329
-10 -2 -7 0.1418
11 0 6 0.1045

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.5766 -8.7218 -6.2691 0.0012 -0.0004 1.0000
-2.5364 1.4941 -12.3934 0.5800 0.7563 0.3026
-4.2195 7.4590 -7.5978 0.5573 0.7281 -0.3991
-0.4589 5.3220 10.9825 -0.3091 -0.4016 -0.8621
2.0027 -0.0879 12.6445 -0.5475 -0.7136 -0.4371
4.2166 -7.4403 7.6280 -0.5580 -0.7290 0.3964
2.0817 -9.0795 -5.5934 0.0147 -0.0723 0.9973
-4.4090 -8.9273 4.5723 0.1581 -0.8463 0.5086
-6.6389 2.0522 10.8877 0.1339 -0.7244 -0.6763
4.4221 8.9160 -4.5956 -0.1583 0.8475 -0.5066
6.9653 3.7961 -9.8862 -0.1804 0.9712 0.1558
6.5508 -2.3753 -10.8338 -0.1297 0.7023 0.6999
-3.7354 7.6339 7.7999 0.0318 -0.1776 -0.9836
11.0832 -0.3267 -6.7833 -0.5820 0.6814 0.4437
10.0779 6.0186 -2.7336 -0.6292 0.7353 -0.2520
-8.4264 4.9281 7.7020 0.3685 -0.4324 -0.8230
-11.1673 -0.0077 6.6516 0.5918 -0.6928 -0.4121
11.5395 -3.3379 3.4175 -0.9447 -0.0746 0.3193
8.1576 4.1669 8.1921 -0.8421 -0.0674 -0.5350
-9.7407 6.6571 0.5133 0.6949 0.0544 -0.7170
-11.5295 3.4054 -3.3523 0.9420 0.0744 -0.3272
-9.9433 -2.1380 -7.3825 0.9479 0.0755 0.3093
11.1742 -0.1968 5.9957 -0.9959 -0.0791 -0.0446

#

_oxdiff_exptl_absorpt_empirical_full_min 0.748
_oxdiff_exptl_absorpt_empirical_full_max 2.584
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0719869000
_diffrn_orient_matrix_UB_12      0.0015150000
_diffrn_orient_matrix_UB_13      -0.0318859000
_diffrn_orient_matrix_UB_21      0.0261347000
_diffrn_orient_matrix_UB_22      0.0510553000
_diffrn_orient_matrix_UB_23      -0.0602170000
_diffrn_orient_matrix_UB_31      0.0146410000
_diffrn_orient_matrix_UB_32      -0.0833971000
_diffrn_orient_matrix_UB_33      -0.0374702000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     93.00 178.00   0.50    0.30    --  105.91  45.00  90.00  170
  2  ω    103.00 155.00   0.50    0.30    --  105.91 125.00  60.00  104
  3  ω    102.00 150.00   0.50    0.30    --  105.91  83.00 -57.00   96
  4  ω     98.00 164.00   0.50    0.30    --  105.91  15.00 -90.00  132
  5  ω     96.00 173.00   0.50    0.30    --  105.91  15.00-120.00  154
  6  ω    -21.00  28.00   0.50    0.10    --  -47.28  19.00-150.00   98
  7  ω    -47.00 -22.00   0.50    0.30    --  -91.75  45.00-120.00   50
  8  ω    -48.00 -23.00   0.50    0.30    --  -91.75  45.00-150.00   50
  9  ω    -47.00 -21.00   0.50    0.30    --  -91.75  45.00 -90.00   52
 10  ω    -58.00 -32.00   0.50    0.30    --  -91.75  61.00 -60.00   52
 11  ω    -21.00  15.00   0.50    0.10    --  -47.28  19.00 -90.00   72
 12  ω    -68.00 -19.00   0.50    0.30    --  -91.75  61.00   0.00   98
 13  ω    -67.00 -22.00   0.50    0.30    --  -91.75  61.00 150.00   90
 14  ω    -47.00 -21.00   0.50    0.30    --  -91.75  45.00 150.00   52
 15  ω   -160.00-103.00   0.50    0.30    --  -91.75 -45.00  30.00  114
 16  ω   -107.00 -74.00   0.50    0.10    --  -47.28-125.00 -30.00   66
 17  ω   -119.00 -77.00   0.50    0.10    --  -47.28-125.00 -60.00   84
 18  ω   -119.00 -78.00   0.50    0.10    --  -47.28-125.00-120.00   82
 19  ω   -147.00 -84.00   0.50    0.30    --  -91.75 -94.00-120.00  126
 20  ω   -140.00 -86.00   0.50    0.30    --  -91.75 -83.00-178.00  108
 21  ω    -92.00 -67.00   0.50    0.30    --  -91.75  83.00 -57.00   50
 22  ω    -72.00  22.00   0.50    0.10    --  -47.28  83.00 -57.00  188
 23  ω    -16.00  29.00   0.50    0.10    --   47.28 -19.00-150.00   90
 24  ω    -19.00   7.00   0.50    0.10    --   47.28 -57.00-150.00   52
 25  ω     19.00  45.00   0.50    0.10    --   47.28 -57.00-150.00   52
 26  ω    -17.00  38.00   0.50    0.10    --   47.28 -38.00 -60.00  110
 27  ω     36.00  61.00   0.50    0.30    --  105.91 -61.00  30.00   50
 28  ω     36.00  64.00   0.50    0.10    --   47.28-125.00 120.00   56
 29  ω     36.00 111.00   0.50    0.30    --  105.91-125.00  90.00  150
 30  ω     36.00 112.00   0.50    0.30    --  105.91-125.00  60.00  152
 31  ω     80.00 106.00   0.50    0.30    --  105.91 -98.00 135.62   52
 32  ω     43.00  69.00   0.50    0.30    --  105.91 -98.00 135.62   52
 33  ω     73.00  99.00   0.50    0.30    --  105.91 -94.00 120.00   52
 34  ω     36.00  79.00   0.50    0.30    --  105.91 -94.00   0.00   86
 35  ω     63.00 111.00   0.50    0.30    --  105.91-125.00 -90.00   96
 36  ω     82.00 107.00   0.50    0.30    --  105.91-125.00-150.00   50
 37  ω     39.00  65.00   0.50    0.30    --  105.91-125.00-150.00   52
 38  ω     34.00 104.00   0.50    0.30    --  105.91 -94.00 -90.00  140
 39  ω     80.00 105.00   0.50    0.30    --  105.91 -94.00 -60.00   50
 40  ω     44.00  75.00   0.50    0.30    --  105.91 -94.00-180.00   62
 41  ω     80.00 106.00   0.50    0.30    --  105.91 -94.00-180.00   52
 42  ω     -1.00  48.00   0.50    0.10    --   47.28 -83.00-178.00   98
 43  ω     53.00 110.00   0.50    0.30    --  105.91 -83.00-178.00  114
 44  ω     38.00 100.00   0.50    0.30    --  105.91 -94.00 -30.00  124
 45  ω     34.00  61.00   0.50    0.30    --  105.91 -94.00 120.00   54
 46  ω     74.00 106.00   0.50    0.30    --  105.91 -94.00  60.00   64
;
_diffrn_oxdiff_digest_frames     
;
017a8dd0c6e2b9223645a4e861e13c3eac039985875
;
_diffrn_oxdiff_digest_hkl        
;
01ca5426a55f7dc61ae8fa0ab21be77915c7e1
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         C62H62P4S2N2ClSn








####################################################################### 
# 
# 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_MJ-057_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2481151'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H43 Cl3 P2 S Sn'
_chemical_formula_sum            'C31 H43 Cl3 P2 S Sn'
_chemical_formula_weight         734.69
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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                   9.9416(3)
_cell_length_b                   20.0598(3)
_cell_length_c                   19.7546(5)
_cell_angle_alpha                90
_cell_angle_beta                 124.943(4)
_cell_angle_gamma                90
_cell_volume                     3229.37(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    21402
_cell_measurement_theta_min      3.4810
_cell_measurement_theta_max      75.2960
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    10.264
_shelx_estimated_absorpt_T_min   0.427
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            42002
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.508
_diffrn_reflns_theta_max         67.997
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5861
_reflns_number_gt                5403
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0505P)²+4.5927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5861
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
S1 S 0.82211(12) 0.27940(4) 0.15571(6) 0.0301(2) Uani 1 1 d . . . . .
P1 P 0.72521(11) 0.23895(4) 0.21301(5) 0.02224(18) Uani 1 1 d . . . . .
C1 C 0.6950(4) 0.30711(16) 0.2573(2) 0.0216(7) Uani 1 1 d . . . . .
Cl2 Cl 0.65197(12) 0.43950(4) 0.10038(6) 0.0367(2) Uani 1 1 d . . . . .
Sn1 Sn 0.80037(3) 0.38389(2) 0.22839(2) 0.02304(9) Uani 1 1 d . . . . .
Cl1 Cl 1.08611(11) 0.39931(5) 0.29510(6) 0.0337(2) Uani 1 1 d . . . . .
P2 P 0.57526(10) 0.31552(4) 0.29532(5) 0.02130(18) Uani 1 1 d . . . . .
C2 C 0.8742(4) 0.17858(16) 0.2859(2) 0.0246(7) Uani 1 1 d . . . . .
Cl3 Cl 0.79988(12) 0.47972(4) 0.30199(6) 0.0333(2) Uani 1 1 d . . . . .
C3 C 0.9960(5) 0.20030(18) 0.3656(2) 0.0295(8) Uani 1 1 d . . . . .
H3 H 0.990922 0.243901 0.382756 0.035 Uiso 1 1 calc R U . . .
C4 C 1.1245(5) 0.1580(2) 0.4196(2) 0.0341(8) Uani 1 1 d . . . . .
H4 H 1.208277 0.173185 0.473436 0.041 Uiso 1 1 calc R U . . .
C5 C 1.1315(5) 0.0939(2) 0.3956(3) 0.0338(8) Uani 1 1 d . . . . .
H5 H 1.217809 0.064730 0.433480 0.041 Uiso 1 1 calc R U . . .
C6 C 1.0128(5) 0.07255(18) 0.3166(3) 0.0320(8) Uani 1 1 d . . . . .
H6 H 1.018543 0.028843 0.299953 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8848(5) 0.11450(17) 0.2613(2) 0.0278(8) Uani 1 1 d . . . . .
H7 H 0.804357 0.099666 0.206748 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5456(4) 0.19004(16) 0.1374(2) 0.0229(7) Uani 1 1 d . . . . .
C9 C 0.4510(5) 0.21173(17) 0.0556(2) 0.0277(7) Uani 1 1 d . . . . .
H9 H 0.478660 0.251894 0.040843 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3170(5) 0.17488(18) -0.0040(2) 0.0296(8) Uani 1 1 d . . . . .
H10 H 0.253381 0.189756 -0.059659 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2745(5) 0.11638(18) 0.0169(3) 0.0320(8) Uani 1 1 d . . . . .
H11 H 0.183543 0.090796 -0.024517 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3659(5) 0.09546(18) 0.0986(2) 0.0296(8) Uani 1 1 d . . . . .
H12 H 0.335699 0.056031 0.113434 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5005(4) 0.13183(17) 0.1584(2) 0.0257(7) Uani 1 1 d . . . . .
H13 H 0.562920 0.117132 0.214146 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5194(4) 0.23270(16) 0.3105(2) 0.0245(7) Uani 1 1 d . . . . .
H14 H 0.499947 0.205023 0.263601 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6571(5) 0.19714(18) 0.3892(2) 0.0304(8) Uani 1 1 d . . . . .
H15A H 0.759292 0.198229 0.391665 0.036 Uiso 1 1 calc R U . . .
H15B H 0.677823 0.220842 0.438346 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6105(6) 0.12479(19) 0.3907(3) 0.0385(9) Uani 1 1 d . . . . .
H16A H 0.603925 0.099753 0.345683 0.046 Uiso 1 1 calc R U . . .
H16B H 0.697166 0.104037 0.443777 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4464(6) 0.1199(2) 0.3803(3) 0.0405(10) Uani 1 1 d . . . . .
H17A H 0.415524 0.072411 0.376283 0.049 Uiso 1 1 calc R U . . .
H17B H 0.457608 0.139136 0.429412 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3126(5) 0.1563(2) 0.3039(3) 0.0372(9) Uani 1 1 d . . . . .
H18A H 0.209368 0.154036 0.300487 0.045 Uiso 1 1 calc R U . . .
H18B H 0.293593 0.134237 0.254320 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3578(4) 0.22902(18) 0.3051(2) 0.0281(7) Uani 1 1 d . . . . .
H19A H 0.372063 0.251959 0.353181 0.034 Uiso 1 1 calc R U . . .
H19B H 0.268698 0.251641 0.254270 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6761(4) 0.36601(17) 0.3901(2) 0.0262(7) Uani 1 1 d . . . . .
H20 H 0.675233 0.412762 0.372275 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8567(5) 0.3494(2) 0.4549(2) 0.0326(8) Uani 1 1 d . . . . .
H21A H 0.865925 0.304214 0.477374 0.039 Uiso 1 1 calc R U . . .
H21B H 0.917536 0.349793 0.429026 0.039 Uiso 1 1 calc R U . . .
C22 C 0.9305(6) 0.4004(2) 0.5243(3) 0.0413(10) Uani 1 1 d . . . . .
H22A H 0.929928 0.444820 0.502308 0.050 Uiso 1 1 calc R U . . .
H22B H 1.046024 0.388328 0.567186 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8349(5) 0.4040(2) 0.5636(3) 0.0379(9) Uani 1 1 d . . . . .
H23A H 0.845408 0.361019 0.590853 0.045 Uiso 1 1 calc R U . . .
H23B H 0.882583 0.439290 0.606296 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6551(5) 0.41880(19) 0.4995(3) 0.0350(9) Uani 1 1 d . . . . .
H24A H 0.643724 0.464108 0.476934 0.042 Uiso 1 1 calc R U . . .
H24B H 0.595472 0.417767 0.525996 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5790(5) 0.36813(18) 0.4292(2) 0.0292(8) Uani 1 1 d . . . . .
H25A H 0.463558 0.380450 0.386694 0.035 Uiso 1 1 calc R U . . .
H25B H 0.579878 0.323422 0.450704 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3786(4) 0.35777(17) 0.2239(2) 0.0265(7) Uani 1 1 d . . . . .
H26 H 0.314760 0.354429 0.248553 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3892(5) 0.43255(18) 0.2092(3) 0.0330(8) Uani 1 1 d . . . . .
H27A H 0.455053 0.456164 0.262775 0.040 Uiso 1 1 calc R U . . .
H27B H 0.443810 0.438249 0.180522 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2168(5) 0.4620(2) 0.1568(3) 0.0373(9) Uani 1 1 d . . . . .
H28A H 0.167096 0.459610 0.188116 0.045 Uiso 1 1 calc R U . . .
H28B H 0.224121 0.509554 0.145948 0.045 Uiso 1 1 calc R U . . .
C29 C 0.1068(5) 0.4262(2) 0.0754(3) 0.0426(10) Uani 1 1 d . . . . .
H29A H 0.146736 0.434195 0.040279 0.051 Uiso 1 1 calc R U . . .
H29B H -0.005926 0.444257 0.046319 0.051 Uiso 1 1 calc R U . . .
C30 C 0.1033(5) 0.3510(2) 0.0882(3) 0.0373(9) Uani 1 1 d . . . . .
H30A H 0.038725 0.328506 0.033810 0.045 Uiso 1 1 calc R U . . .
H30B H 0.048802 0.342620 0.116418 0.045 Uiso 1 1 calc R U . . .
C31 C 0.2773(5) 0.32181(19) 0.1399(2) 0.0299(8) Uani 1 1 d . . . . .
H31A H 0.330189 0.327586 0.110420 0.036 Uiso 1 1 calc R U . . .
H31B H 0.272229 0.273521 0.148584 0.036 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
S1 P1 2.0292(12) . ?
S1 Sn1 2.6186(9) . ?
P1 C1 1.740(3) . ?
P1 C2 1.814(4) . ?
P1 C8 1.824(3) . ?
P1 Sn1 2.9740(8) . ?
C1 P2 1.741(3) . ?
C1 Sn1 2.117(3) . ?
Cl2 Sn1 2.3541(9) . ?
Sn1 Cl1 2.3693(9) . ?
Sn1 Cl3 2.4120(8) . ?
P2 C14 1.830(3) . ?
P2 C26 1.836(4) . ?
P2 C20 1.840(4) . ?
C2 C3 1.397(5) . ?
C2 C7 1.399(5) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.393(5) . ?
C8 C13 1.396(5) . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.537(5) . ?
C14 C19 1.549(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.528(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.527(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.510(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.522(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.530(5) . ?
C20 C25 1.545(5) . ?
C20 H20 1.0000 . ?
C21 C22 1.522(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.534(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.515(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.527(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.540(5) . ?
C26 C27 1.543(5) . ?
C26 H26 1.0000 . ?
C27 C28 1.525(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.511(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.532(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.535(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 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
P1 S1 Sn1 78.44(4) . . ?
C1 P1 C2 115.06(16) . . ?
C1 P1 C8 117.67(16) . . ?
C2 P1 C8 105.20(16) . . ?
C1 P1 S1 103.90(11) . . ?
C2 P1 S1 106.07(11) . . ?
C8 P1 S1 108.25(12) . . ?
C1 P1 Sn1 44.43(10) . . ?
C2 P1 Sn1 121.91(11) . . ?
C8 P1 Sn1 132.86(11) . . ?
S1 P1 Sn1 59.61(3) . . ?
P1 C1 P2 130.59(19) . . ?
P1 C1 Sn1 100.45(15) . . ?
P2 C1 Sn1 127.73(17) . . ?
C1 Sn1 Cl2 122.14(10) . . ?
C1 Sn1 Cl1 124.46(10) . . ?
Cl2 Sn1 Cl1 110.47(4) . . ?
C1 Sn1 Cl3 104.18(9) . . ?
Cl2 Sn1 Cl3 93.07(3) . . ?
Cl1 Sn1 Cl3 88.65(3) . . ?
C1 Sn1 S1 76.97(9) . . ?
Cl2 Sn1 S1 89.32(3) . . ?
Cl1 Sn1 S1 87.72(3) . . ?
Cl3 Sn1 S1 176.18(3) . . ?
C1 Sn1 P1 35.12(9) . . ?
Cl2 Sn1 P1 112.79(3) . . ?
Cl1 Sn1 P1 109.60(3) . . ?
Cl3 Sn1 P1 138.90(3) . . ?
S1 Sn1 P1 41.95(2) . . ?
C1 P2 C14 109.24(15) . . ?
C1 P2 C26 113.76(17) . . ?
C14 P2 C26 104.80(16) . . ?
C1 P2 C20 112.55(16) . . ?
C14 P2 C20 111.85(16) . . ?
C26 P2 C20 104.35(17) . . ?
C3 C2 C7 119.2(3) . . ?
C3 C2 P1 118.2(3) . . ?
C7 C2 P1 121.9(3) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C13 119.2(3) . . ?
C9 C8 P1 118.4(3) . . ?
C13 C8 P1 122.5(3) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C15 C14 C19 109.6(3) . . ?
C15 C14 P2 114.2(2) . . ?
C19 C14 P2 115.6(2) . . ?
C15 C14 H14 105.5 . . ?
C19 C14 H14 105.5 . . ?
P2 C14 H14 105.5 . . ?
C16 C15 C14 110.9(3) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 111.7(3) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 111.5(3) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 111.4(3) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C14 109.4(3) . . ?
C18 C19 H19A 109.8 . . ?
C14 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
C14 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C25 111.0(3) . . ?
C21 C20 P2 115.2(2) . . ?
C25 C20 P2 113.1(2) . . ?
C21 C20 H20 105.6 . . ?
C25 C20 H20 105.6 . . ?
P2 C20 H20 105.6 . . ?
C22 C21 C20 109.7(3) . . ?
C22 C21 H21A 109.7 . . ?
C20 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
C20 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C23 111.6(3) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 111.3(3) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 111.2(3) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C20 110.3(3) . . ?
C24 C25 H25A 109.6 . . ?
C20 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C20 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C31 C26 C27 109.0(3) . . ?
C31 C26 P2 111.3(2) . . ?
C27 C26 P2 115.8(3) . . ?
C31 C26 H26 106.7 . . ?
C27 C26 H26 106.7 . . ?
P2 C26 H26 106.7 . . ?
C28 C27 C26 109.4(3) . . ?
C28 C27 H27A 109.8 . . ?
C26 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C27 112.7(3) . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C30 111.3(3) . . ?
C28 C29 H29A 109.4 . . ?
C30 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C30 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 C31 111.3(3) . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C26 109.3(3) . . ?
C30 C31 H31A 109.8 . . ?
C26 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C26 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?

#

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
C2 P1 C1 P2 -81.3(3) . . . . ?
C8 P1 C1 P2 43.6(3) . . . . ?
S1 P1 C1 P2 163.2(2) . . . . ?
Sn1 P1 C1 P2 167.8(4) . . . . ?
C2 P1 C1 Sn1 110.88(16) . . . . ?
C8 P1 C1 Sn1 -124.22(16) . . . . ?
S1 P1 C1 Sn1 -4.61(15) . . . . ?
P1 C1 P2 C14 16.0(3) . . . . ?
Sn1 C1 P2 C14 -179.2(2) . . . . ?
P1 C1 P2 C26 -100.7(3) . . . . ?
Sn1 C1 P2 C26 64.1(3) . . . . ?
P1 C1 P2 C20 140.9(3) . . . . ?
Sn1 C1 P2 C20 -54.3(3) . . . . ?
C1 P1 C2 C3 -24.8(3) . . . . ?
C8 P1 C2 C3 -156.0(3) . . . . ?
S1 P1 C2 C3 89.4(3) . . . . ?
Sn1 P1 C2 C3 25.5(3) . . . . ?
C1 P1 C2 C7 164.6(3) . . . . ?
C8 P1 C2 C7 33.5(3) . . . . ?
S1 P1 C2 C7 -81.1(3) . . . . ?
Sn1 P1 C2 C7 -145.0(2) . . . . ?
C7 C2 C3 C4 -0.8(5) . . . . ?
P1 C2 C3 C4 -171.5(3) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 C6 2.0(6) . . . . ?
C4 C5 C6 C7 -1.0(6) . . . . ?
C5 C6 C7 C2 -0.9(5) . . . . ?
C3 C2 C7 C6 1.8(5) . . . . ?
P1 C2 C7 C6 172.2(3) . . . . ?
C1 P1 C8 C9 84.1(3) . . . . ?
C2 P1 C8 C9 -146.2(3) . . . . ?
S1 P1 C8 C9 -33.2(3) . . . . ?
Sn1 P1 C8 C9 32.0(3) . . . . ?
C1 P1 C8 C13 -96.3(3) . . . . ?
C2 P1 C8 C13 33.4(3) . . . . ?
S1 P1 C8 C13 146.4(3) . . . . ?
Sn1 P1 C8 C13 -148.4(2) . . . . ?
C13 C8 C9 C10 -1.7(5) . . . . ?
P1 C8 C9 C10 177.9(3) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C10 C11 C12 C13 -1.6(6) . . . . ?
C11 C12 C13 C8 0.3(5) . . . . ?
C9 C8 C13 C12 1.3(5) . . . . ?
P1 C8 C13 C12 -178.3(3) . . . . ?
C1 P2 C14 C15 78.2(3) . . . . ?
C26 P2 C14 C15 -159.6(3) . . . . ?
C20 P2 C14 C15 -47.1(3) . . . . ?
C1 P2 C14 C19 -153.3(3) . . . . ?
C26 P2 C14 C19 -31.1(3) . . . . ?
C20 P2 C14 C19 81.4(3) . . . . ?
C19 C14 C15 C16 57.3(4) . . . . ?
P2 C14 C15 C16 -171.3(3) . . . . ?
C14 C15 C16 C17 -54.7(5) . . . . ?
C15 C16 C17 C18 53.8(5) . . . . ?
C16 C17 C18 C19 -56.3(5) . . . . ?
C17 C18 C19 C14 59.0(4) . . . . ?
C15 C14 C19 C18 -59.1(4) . . . . ?
P2 C14 C19 C18 170.2(3) . . . . ?
C1 P2 C20 C21 -45.3(3) . . . . ?
C14 P2 C20 C21 78.1(3) . . . . ?
C26 P2 C20 C21 -169.1(3) . . . . ?
C1 P2 C20 C25 -174.3(3) . . . . ?
C14 P2 C20 C25 -50.9(3) . . . . ?
C26 P2 C20 C25 61.9(3) . . . . ?
C25 C20 C21 C22 -57.4(4) . . . . ?
P2 C20 C21 C22 172.5(3) . . . . ?
C20 C21 C22 C23 56.6(5) . . . . ?
C21 C22 C23 C24 -56.0(5) . . . . ?
C22 C23 C24 C25 55.3(4) . . . . ?
C23 C24 C25 C20 -55.9(4) . . . . ?
C21 C20 C25 C24 57.3(4) . . . . ?
P2 C20 C25 C24 -171.5(3) . . . . ?
C1 P2 C26 C31 56.6(3) . . . . ?
C14 P2 C26 C31 -62.6(3) . . . . ?
C20 P2 C26 C31 179.6(2) . . . . ?
C1 P2 C26 C27 -68.7(3) . . . . ?
C14 P2 C26 C27 172.1(3) . . . . ?
C20 P2 C26 C27 54.4(3) . . . . ?
C31 C26 C27 C28 60.0(4) . . . . ?
P2 C26 C27 C28 -173.5(3) . . . . ?
C26 C27 C28 C29 -56.8(4) . . . . ?
C27 C28 C29 C30 53.6(5) . . . . ?
C28 C29 C30 C31 -53.9(5) . . . . ?
C29 C30 C31 C26 58.0(4) . . . . ?
C27 C26 C31 C30 -61.0(4) . . . . ?
P2 C26 C31 C30 170.0(3) . . . . ?

#

_refine_diff_density_max         1.243
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.101
######### additional information out of the cif_od #######  
_audit_creation_date             2023-07-13
_cell_oxdiff_length_a            9.9422(2)
_cell_oxdiff_length_b            20.0586(2)
_cell_oxdiff_length_c            19.7535(3)
_cell_oxdiff_angle_alpha         90.0263(10)
_cell_oxdiff_angle_beta          124.9388(19)
_cell_oxdiff_angle_gamma         89.9744(12)
_cell_oxdiff_volume              3229.36(8)
_cell_oxdiff_measurement_reflns_used 21402
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0346
1 0 -1 0.0213
-2 0 12 0.0271
3 10 -8 0.0261
-2 -11 7 0.0034
-6 4 9 0.0336
2 -7 5 0.0172
2 10 -8 0.0216
0 -12 -5 0.0128

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9996 0.0006 0.9991 0.0246 0.1021 -0.1146
0.9996 -0.0006 -0.9991 -0.0246 -0.1021 0.1146
-2.0097 0.1410 12.2747 -0.1303 -0.5470 -0.8269
2.7756 10.2402 -7.8230 -0.7514 0.2649 0.6044
-2.4676 -10.7674 7.1464 0.7893 -0.2784 -0.5473
-5.9947 3.5597 9.4415 -0.1756 0.4202 -0.8903
2.2448 -7.4342 5.2626 0.3773 -0.9097 -0.1735
1.9364 10.0610 -8.0869 -0.6991 0.4286 0.5723
0.3717 -11.8669 -4.7027 0.9502 0.0751 0.3026

#

_oxdiff_exptl_absorpt_empirical_full_min 0.494
_oxdiff_exptl_absorpt_empirical_full_max 4.119
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0411010000
_diffrn_orient_matrix_UB_12      -0.0748244000
_diffrn_orient_matrix_UB_13      -0.0164822000
_diffrn_orient_matrix_UB_21      -0.1756024000
_diffrn_orient_matrix_UB_22      0.0173059000
_diffrn_orient_matrix_UB_23      -0.0735137000
_diffrn_orient_matrix_UB_31      0.0565962000
_diffrn_orient_matrix_UB_32      -0.0007012000
_diffrn_orient_matrix_UB_33      -0.0580946000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -53.00   0.50    2.50    --  -47.28 136.00  19.00   52
  2  ω   -112.00 -77.00   0.50    2.50    --  -47.28-133.00 133.00   70
  3  ω    -87.00 -47.00   0.50    2.50    --  -47.28 133.00-158.00   80
  4  ω   -117.00 -92.00   0.50    2.50    --  -47.28-136.00 -44.00   50
  5  ω     42.00 100.00   0.50    2.50    --   47.28-136.00 -44.00  116
  6  ω     39.00  78.00   0.50    2.50    --   47.28-133.00 133.00   78
  7  ω    -66.00 -40.00   0.50   10.00    --  -91.75 133.00-158.00   52
  8  ω   -127.00-102.00   0.50   10.00    --  -91.75-136.00 -44.00   50
  9  ω   -115.00 -90.00   0.50   10.00    --  -91.75-133.00 133.00   50
 10  ω    -57.00 -32.00   0.50   10.00    --  -91.75 136.00  19.00   50
 11  ω     79.00 109.00   0.50   10.00    --  105.91-136.00 -44.00   60
 12  ω     78.00 114.00   0.50   10.00    --  105.91-133.00 133.00   72
 13  ω    109.00 139.00   0.50   10.00    --  105.91 133.00-158.00   60
 14  ω    102.00 134.00   0.50   10.00    --  105.91 136.00  19.00   64
 15  ω   -103.00 -76.00   0.50    2.50    --  -47.28 -38.00 150.00   54
 16  ω    -70.00 -43.00   0.50    2.50    --  -47.28 -38.00 150.00   54
 17  ω   -119.00 -42.00   0.50    2.50    --  -47.28 -77.00  30.00  154
 18  ω    -22.00  28.00   0.50    2.50    --  -47.28  19.00 -30.00  100
 19  ω   -113.00 -25.00   0.50    2.50    --  -47.28 -77.00  90.00  176
 20  ω   -160.00 -79.00   0.50   10.00    --  -91.75 -15.00-180.00  162
 21  ω    -48.00 -23.00   0.50   10.00    --  -91.75  45.00   0.00   50
 22  ω    -45.00 -20.00   0.50   10.00    --  -91.75  45.00  90.00   50
 23  ω    -46.00 -21.00   0.50   10.00    --  -91.75  45.00  60.00   50
 24  ω   -163.00 -89.00   0.50   10.00    --  -91.75 -45.00 120.00  148
 25  ω   -162.00 -79.00   0.50   10.00    --  -91.75 -45.00   0.00  166
 26  ω    -45.00 -19.00   0.50   10.00    --  -91.75 125.00 -30.00   52
 27  ω    -48.00 -22.00   0.50   10.00    --  -91.75  45.00 -30.00   52
 28  ω     37.00  98.00   0.50   10.00    --  105.91 -94.00 -60.00  122
 29  ω     35.00  61.00   0.50   10.00    --  105.91 -61.00   0.00   52
 30  ω     35.00  61.00   0.50   10.00    --  105.91 -94.00 -30.00   52
 31  ω     96.00 176.00   0.50   10.00    --  105.91  30.00 -90.00  160
 32  ω     38.00 106.00   0.50   10.00    --  105.91-103.00 134.21  136
 33  ω     81.00 110.00   0.50   10.00    --  105.91-125.00  90.00   58
 34  ω     80.00 106.00   0.50   10.00    --  105.91 -94.00 150.00   52
 35  ω     34.00  76.00   0.50   10.00    --  105.91-125.00  90.00   84
 36  ω     44.00 105.00   0.50   10.00    --  105.91 -94.00-120.00  122
 37  ω     36.00  62.00   0.50   10.00    --  105.91 -94.00 150.00   52
 38  ω    113.00 178.00   0.50   10.00    --  105.91  61.00   0.00  130
 39  ω    113.00 172.00   0.50   10.00    --  105.91  45.00 120.00  118
 40  ω     34.00  82.00   0.50   10.00    --  105.91 -77.00 150.00   96
 41  ω     40.00  69.00   0.50   10.00    --  105.91 -94.00-150.00   58
 42  ω     76.00 101.00   0.50   10.00    --  105.91 -94.00-150.00   50
 43  ω     33.00  72.00   0.50   10.00    --  105.91 -61.00  60.00   78
 44  ω     34.00  65.00   0.50   10.00    --  105.91 -94.00   0.00   62
 45  ω     78.00 105.00   0.50   10.00    --  105.91 -94.00   0.00   54
 46  ω     37.00  62.00   0.50   10.00    --  105.91 -61.00 -90.00   50
 47  ω     72.00 103.00   0.50   10.00    --  105.91 -94.00 -30.00   62
 48  ω     36.00  67.00   0.50   10.00    --  105.91 -61.00 150.00   62
;
_diffrn_oxdiff_digest_frames     
;
01b86b997465a8ee8e8cf784f0800452fd038827342
;
_diffrn_oxdiff_digest_hkl        
;
01f10e358dc6dd2ccc46156a4512d3cbd9fca6
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C31 H43 P2 Sn Cl3 S'






####################################################################### 
# 
# 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_MJ-068_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2481152'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2025-08-26 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C60 H60 Cl N2 P4 S2 Sn), Cl6 Sn, 2(C H2 Cl2)'
_chemical_formula_sum            'C122 H124 Cl12 N4 P8 S4 Sn3'
_chemical_formula_weight         2803.71
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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                   11.0011(5)
_cell_length_b                   14.2240(7)
_cell_length_c                   21.9070(7)
_cell_angle_alpha                102.299(3)
_cell_angle_beta                 94.481(3)
_cell_angle_gamma                110.011(4)
_cell_volume                     3104.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7392
_cell_measurement_theta_min      12.9480
_cell_measurement_theta_max      74.6420
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1422
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    9.128
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            13288
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.421
_diffrn_reflns_theta_max         76.704
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             13288
_reflns_number_gt                10924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (G.M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1009P)²+10.8596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13288
_refine_ls_number_parameters     692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1769
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3 C 0.3145(10) 0.2979(6) 0.5267(3) 0.065(2) Uani 1 1 d . . . . .
H3A H 0.337059 0.260408 0.488504 0.079 Uiso 1 1 calc R U . . .
H3B H 0.218278 0.279380 0.520378 0.079 Uiso 1 1 calc R U . . .
Cl4 Cl 0.34720(17) 0.84507(13) 0.42346(7) 0.0505(4) Uani 1 1 d . . . . .
C5 C 0.3583(9) 0.4714(6) 0.5966(3) 0.0581(19) Uani 1 1 d . . . . .
H5A H 0.264316 0.461920 0.592496 0.070 Uiso 1 1 calc R U . . .
H5B H 0.409772 0.546206 0.603492 0.070 Uiso 1 1 calc R U . . .
C6 C 0.3951(6) 0.4363(5) 0.6536(3) 0.0407(13) Uani 1 1 d . . . . .
H6A H 0.491234 0.454581 0.661680 0.049 Uiso 1 1 calc R U . . .
H6B H 0.369763 0.472181 0.691503 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1346(6) 0.1516(4) 0.6534(3) 0.0344(11) Uani 1 1 d . . . . .
C8 C 0.0501(6) 0.1580(5) 0.6041(3) 0.0436(14) Uani 1 1 d . . . . .
H8 H 0.063238 0.222632 0.594708 0.052 Uiso 1 1 calc R U . . .
C9 C -0.0529(7) 0.0690(6) 0.5691(3) 0.0499(16) Uani 1 1 d . . . . .
H9 H -0.110020 0.072864 0.535723 0.060 Uiso 1 1 calc R U . . .
C10 C -0.0719(7) -0.0249(5) 0.5831(4) 0.0540(17) Uani 1 1 d . . . . .
H10 H -0.142267 -0.085314 0.559101 0.065 Uiso 1 1 calc R U . . .
C11 C 0.0099(7) -0.0318(5) 0.6315(4) 0.0519(16) Uani 1 1 d . . . . .
H11 H -0.003802 -0.096795 0.640488 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1124(6) 0.0563(5) 0.6670(3) 0.0413(13) Uani 1 1 d . . . . .
H12 H 0.167730 0.051539 0.700853 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3819(6) 0.2245(4) 0.7366(3) 0.0370(12) Uani 1 1 d . . . . .
Sn1 Sn 0.33954(3) 0.45770(3) 0.83510(2) 0.02977(11) Uani 1 1 d . . . . .
Cl1 Cl 0.38276(15) 0.39881(11) 0.92494(6) 0.0409(3) Uani 1 1 d . . . . .
S1 S 0.10152(14) 0.43587(11) 0.85453(6) 0.0381(3) Uani 1 1 d . . . . .
P1 P 0.26771(14) 0.26711(10) 0.69743(6) 0.0313(3) Uani 1 1 d . . . . .
C14 C 0.4840(8) 0.2103(7) 0.7067(4) 0.0583(18) Uani 1 1 d . . . . .
H14 H 0.494153 0.223903 0.666361 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5702(10) 0.1763(10) 0.7364(5) 0.088(3) Uani 1 1 d . . . . .
H15 H 0.637732 0.163577 0.715542 0.106 Uiso 1 1 calc R U . . .
C16 C 0.5592(10) 0.1610(9) 0.7946(5) 0.080(3) Uani 1 1 d . . . . .
H16 H 0.623068 0.142246 0.815379 0.096 Uiso 1 1 calc R U . . .
C17 C 0.4594(10) 0.1717(6) 0.8244(4) 0.069(2) Uani 1 1 d . . . . .
H17 H 0.452061 0.158097 0.864785 0.083 Uiso 1 1 calc R U . . .
C18 C 0.3666(8) 0.2031(5) 0.7952(3) 0.0519(16) Uani 1 1 d . . . . .
H18 H 0.295113 0.209591 0.815108 0.062 Uiso 1 1 calc R U . . .
C19 C -0.0374(6) 0.2063(5) 0.7695(3) 0.0355(12) Uani 1 1 d . . . . .
C20 C -0.1377(6) 0.1418(5) 0.7199(3) 0.0366(12) Uani 1 1 d . . . . .
H20 H -0.159237 0.167324 0.685551 0.044 Uiso 1 1 calc R U . . .
C21 C -0.2065(6) 0.0399(5) 0.7207(3) 0.0427(14) Uani 1 1 d . . . . .
H21 H -0.273346 -0.004613 0.686226 0.051 Uiso 1 1 calc R U . . .
C22 C -0.1782(7) 0.0038(5) 0.7708(3) 0.0504(16) Uani 1 1 d . . . . .
H22 H -0.226862 -0.065345 0.771448 0.061 Uiso 1 1 calc R U . . .
C23 C -0.0779(7) 0.0680(6) 0.8212(3) 0.0549(18) Uani 1 1 d . . . . .
H23 H -0.057776 0.042237 0.855688 0.066 Uiso 1 1 calc R U . . .
C24 C -0.0087(7) 0.1685(5) 0.8204(3) 0.0477(15) Uani 1 1 d . . . . .
H24 H 0.059020 0.212366 0.854613 0.057 Uiso 1 1 calc R U . . .
C25 C -0.0271(6) 0.3761(4) 0.7130(3) 0.0367(12) Uani 1 1 d . . . . .
C26 C -0.1457(7) 0.3843(6) 0.7255(3) 0.0479(15) Uani 1 1 d . . . . .
H26 H -0.179881 0.366359 0.761717 0.057 Uiso 1 1 calc R U . . .
C27 C -0.2129(8) 0.4182(6) 0.6855(4) 0.0553(17) Uani 1 1 d . . . . .
H27 H -0.294287 0.422903 0.694021 0.066 Uiso 1 1 calc R U . . .
C28 C -0.1639(8) 0.4461(6) 0.6325(4) 0.0561(18) Uani 1 1 d . . . . .
H28 H -0.211087 0.469842 0.605121 0.067 Uiso 1 1 calc R U . . .
C29 C -0.0463(7) 0.4387(6) 0.6205(3) 0.0506(16) Uani 1 1 d . . . . .
H29 H -0.011993 0.457950 0.584597 0.061 Uiso 1 1 calc R U . . .
C30 C 0.0232(6) 0.4034(5) 0.6602(3) 0.0413(13) Uani 1 1 d . . . . .
H30 H 0.104079 0.397992 0.651394 0.050 Uiso 1 1 calc R U . . .
C31 C 0.4302(5) 0.6201(4) 0.8496(2) 0.0310(11) Uani 1 1 d . . . . .
C32 C 0.1893(7) 0.6560(5) 0.7759(3) 0.0455(14) Uani 1 1 d . . . . .
H32A H 0.101190 0.621008 0.785630 0.055 Uiso 1 1 calc R U . . .
H32B H 0.228552 0.603178 0.763031 0.055 Uiso 1 1 calc R U . . .
C33 C 0.1771(8) 0.7058(6) 0.7220(3) 0.0546(17) Uani 1 1 d . . . . .
H33A H 0.115625 0.652839 0.685326 0.066 Uiso 1 1 calc R U . . .
H33B H 0.263788 0.732633 0.708769 0.066 Uiso 1 1 calc R U . . .
C34 C 0.1280(8) 0.7942(6) 0.7412(4) 0.063(2) Uani 1 1 d . . . . .
H34A H 0.129567 0.829049 0.706533 0.075 Uiso 1 1 calc R U . . .
H34B H 0.036249 0.766177 0.748499 0.075 Uiso 1 1 calc R U . . .
C35 C 0.2129(9) 0.8722(6) 0.8011(4) 0.064(2) Uani 1 1 d . . . . .
H35A H 0.301064 0.908359 0.791775 0.077 Uiso 1 1 calc R U . . .
H35B H 0.173700 0.924545 0.815318 0.077 Uiso 1 1 calc R U . . .
C36 C 0.2259(9) 0.8206(6) 0.8532(3) 0.0578(19) Uani 1 1 d . . . . .
H36A H 0.288185 0.872489 0.890073 0.069 Uiso 1 1 calc R U . . .
H36B H 0.139695 0.793337 0.866769 0.069 Uiso 1 1 calc R U . . .
C37 C 0.2900(6) 0.6690(4) 0.9475(3) 0.0348(11) Uani 1 1 d . . . . .
C38 C 0.3528(6) 0.6338(5) 0.9909(3) 0.0388(12) Uani 1 1 d . . . . .
H38 H 0.435663 0.629541 0.985284 0.047 Uiso 1 1 calc R U . . .
C39 C 0.2965(7) 0.6053(5) 1.0416(3) 0.0460(14) Uani 1 1 d . . . . .
H39 H 0.341230 0.582507 1.070715 0.055 Uiso 1 1 calc R U . . .
C40 C 0.1759(7) 0.6099(6) 1.0499(3) 0.0501(16) Uani 1 1 d . . . . .
H40 H 0.137825 0.590844 1.085035 0.060 Uiso 1 1 calc R U . . .
C41 C 0.1095(7) 0.6424(6) 1.0072(3) 0.0504(16) Uani 1 1 d . . . . .
H41 H 0.025363 0.644089 1.012656 0.060 Uiso 1 1 calc R U . . .
C42 C 0.1666(6) 0.6725(5) 0.9561(3) 0.0426(13) Uani 1 1 d . . . . .
H42 H 0.121533 0.695418 0.927154 0.051 Uiso 1 1 calc R U . . .
C43 C 0.5004(6) 0.8343(4) 0.9183(3) 0.0354(12) Uani 1 1 d . . . . .
C44 C 0.5605(6) 0.8592(5) 0.9808(3) 0.0422(13) Uani 1 1 d . . . . .
H44 H 0.531731 0.811005 1.005648 0.051 Uiso 1 1 calc R U . . .
C45 C 0.6622(7) 0.9538(5) 1.0077(3) 0.0507(16) Uani 1 1 d . . . . .
H45 H 0.703032 0.969578 1.050399 0.061 Uiso 1 1 calc R U . . .
C46 C 0.7038(7) 1.0249(5) 0.9720(3) 0.0517(16) Uani 1 1 d . . . . .
H46 H 0.771843 1.090267 0.990271 0.062 Uiso 1 1 calc R U . . .
C47 C 0.6451(8) 0.9999(5) 0.9090(4) 0.0536(17) Uani 1 1 d . . . . .
H47 H 0.673657 1.048070 0.884141 0.064 Uiso 1 1 calc R U . . .
C48 C 0.5462(8) 0.9058(5) 0.8828(3) 0.0498(16) Uani 1 1 d . . . . .
H48 H 0.508191 0.889063 0.839520 0.060 Uiso 1 1 calc R U . . .
C49 C 0.7210(6) 0.7132(4) 0.8904(3) 0.0335(11) Uani 1 1 d . . . . .
C50 C 0.8126(6) 0.8054(5) 0.8852(3) 0.0412(13) Uani 1 1 d . . . . .
H50 H 0.804540 0.828144 0.847847 0.049 Uiso 1 1 calc R U . . .
C51 C 0.9168(6) 0.8648(5) 0.9346(3) 0.0459(14) Uani 1 1 d . . . . .
H51 H 0.979644 0.927815 0.930961 0.055 Uiso 1 1 calc R U . . .
C52 C 0.9281(6) 0.8314(5) 0.9893(3) 0.0463(15) Uani 1 1 d . . . . .
H52 H 0.999076 0.871162 1.022851 0.056 Uiso 1 1 calc R U . . .
C53 C 0.8357(6) 0.7400(5) 0.9946(3) 0.0449(14) Uani 1 1 d . . . . .
H53 H 0.842762 0.717838 1.032250 0.054 Uiso 1 1 calc R U . . .
C54 C 0.7337(6) 0.6811(5) 0.9457(3) 0.0366(12) Uani 1 1 d . . . . .
H54 H 0.671428 0.618026 0.949631 0.044 Uiso 1 1 calc R U . . .
C55 C 0.6178(6) 0.6809(4) 0.7596(3) 0.0340(11) Uani 1 1 d . . . . .
C56 C 0.5375(6) 0.7233(4) 0.7334(3) 0.0374(12) Uani 1 1 d . . . . .
H56 H 0.463708 0.727911 0.751882 0.045 Uiso 1 1 calc R U . . .
C57 C 0.5650(7) 0.7592(5) 0.6799(3) 0.0458(15) Uani 1 1 d . . . . .
H57 H 0.510546 0.789148 0.662043 0.055 Uiso 1 1 calc R U . . .
C58 C 0.6707(7) 0.7515(5) 0.6527(3) 0.0490(16) Uani 1 1 d . . . . .
H58 H 0.689299 0.776570 0.616281 0.059 Uiso 1 1 calc R U . . .
C59 C 0.7502(7) 0.7074(5) 0.6781(3) 0.0462(15) Uani 1 1 d . . . . .
H59 H 0.822750 0.701602 0.658874 0.055 Uiso 1 1 calc R U . . .
C60 C 0.7238(7) 0.6718(5) 0.7312(3) 0.0446(14) Uani 1 1 d . . . . .
H60 H 0.777833 0.641039 0.748574 0.054 Uiso 1 1 calc R U . . .
N1 N 0.3286(5) 0.3246(4) 0.6423(2) 0.0388(11) Uani 1 1 d . . . . .
C1 C 0.2205(6) 0.3450(4) 0.7537(2) 0.0341(12) Uani 1 1 d . . . . .
Sn2 Sn 0.500000 1.000000 0.500000 0.04173(15) Uani 1 2 d S . P . .
Cl2 Cl 0.32554(17) 1.00166(13) 0.56140(8) 0.0515(4) Uani 1 1 d . . . . .
S2 S 0.57688(13) 0.48384(10) 0.80965(6) 0.0325(3) Uani 1 1 d . . . . .
P2 P 0.06553(14) 0.33561(11) 0.76765(6) 0.0327(3) Uani 1 1 d . . . . .
N2 N 0.2725(5) 0.7353(4) 0.8330(2) 0.0411(11) Uani 1 1 d . . . . .
C2 C 0.3571(9) 0.2659(6) 0.5844(3) 0.0547(18) Uani 1 1 d . . . . .
H2A H 0.309766 0.190839 0.578751 0.066 Uiso 1 1 calc R U . . .
H2B H 0.452217 0.279547 0.588840 0.066 Uiso 1 1 calc R U . . .
Cl3 Cl 0.55765(19) 0.89268(15) 0.56050(8) 0.0564(4) Uani 1 1 d . . . . .
P3 P 0.37063(14) 0.70989(11) 0.88369(6) 0.0320(3) Uani 1 1 d . . . . .
P4 P 0.58250(13) 0.63154(10) 0.82872(6) 0.0295(3) Uani 1 1 d . . . . .
C4 C 0.3824(9) 0.4134(6) 0.5361(4) 0.064(2) Uani 1 1 d . . . . .
H4A H 0.477912 0.430593 0.537424 0.076 Uiso 1 1 calc R U . . .
H4B H 0.349242 0.434448 0.500027 0.076 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.0121(3) 0.6991(2) 0.54516(13) 0.0919(7) Uani 1 1 d . . . . .
C1_1 C 0.1813(11) 0.7322(7) 0.5418(5) 0.085(3) Uani 1 1 d . . . . .
H1A_1 H 0.199065 0.751119 0.501517 0.103 Uiso 1 1 calc R U . . .
H1B_1 H 0.232092 0.793428 0.577019 0.103 Uiso 1 1 calc R U . . .
Cl2_1 Cl 0.2329(3) 0.63212(19) 0.54671(12) 0.0818(6) 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
C3 C4 1.514(11) . ?
C3 C2 1.523(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
Cl4 Sn2 2.4380(16) . ?
C5 C4 1.498(11) . ?
C5 C6 1.517(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.460(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.395(8) . ?
C7 C8 1.408(8) . ?
C7 P1 1.797(6) . ?
C8 C9 1.394(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.390(9) . ?
C13 C14 1.396(10) . ?
C13 P1 1.804(6) . ?
Sn1 C1 2.108(5) . ?
Sn1 C31 2.119(5) . ?
Sn1 Cl1 2.3729(13) . ?
Sn1 S1 2.6093(15) . ?
Sn1 S2 2.6301(14) . ?
Sn1 P2 2.9856(14) . ?
Sn1 P4 2.9934(13) . ?
S1 P2 2.0377(19) . ?
P1 N1 1.657(5) . ?
P1 C1 1.711(6) . ?
C14 C15 1.381(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.347(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.356(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.391(8) . ?
C19 C24 1.395(9) . ?
C19 P2 1.811(6) . ?
C20 C21 1.390(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.364(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.392(9) . ?
C25 C30 1.393(8) . ?
C25 P2 1.818(6) . ?
C26 C27 1.367(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 P3 1.692(6) . ?
C31 P4 1.734(6) . ?
C32 N2 1.479(8) . ?
C32 C33 1.521(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.525(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.516(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.506(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N2 1.470(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.401(9) . ?
C37 C38 1.402(8) . ?
C37 P3 1.808(6) . ?
C38 C39 1.382(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.401(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.389(8) . ?
C43 C48 1.394(8) . ?
C43 P3 1.810(6) . ?
C44 C45 1.392(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.373(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.388(8) . ?
C49 C54 1.396(7) . ?
C49 P4 1.815(6) . ?
C50 C51 1.399(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.381(8) . ?
C55 C60 1.395(9) . ?
C55 P4 1.815(5) . ?
C56 C57 1.390(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.373(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.384(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.379(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
N1 C2 1.481(8) . ?
C1 P2 1.721(6) . ?
Sn2 Cl3 2.4254(16) 2_676 ?
Sn2 Cl3 2.4254(16) . ?
Sn2 Cl2 2.4319(17) 2_676 ?
Sn2 Cl2 2.4320(17) . ?
S2 P4 2.0312(19) . ?
N2 P3 1.668(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
Cl1_1 C1_1 1.769(12) . ?
C1_1 Cl2_1 1.723(11) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 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
C4 C3 C2 110.0(7) . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C5 C6 112.8(7) . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N1 C6 C5 110.1(5) . . ?
N1 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C12 C7 C8 119.2(6) . . ?
C12 C7 P1 121.9(5) . . ?
C8 C7 P1 118.9(5) . . ?
C9 C8 C7 119.7(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.8(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.9(7) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.4(6) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 120.1(6) . . ?
C18 C13 P1 120.6(5) . . ?
C14 C13 P1 119.3(5) . . ?
C1 Sn1 C31 129.4(2) . . ?
C1 Sn1 Cl1 117.16(16) . . ?
C31 Sn1 Cl1 113.48(15) . . ?
C1 Sn1 S1 76.35(16) . . ?
C31 Sn1 S1 102.28(16) . . ?
Cl1 Sn1 S1 92.35(5) . . ?
C1 Sn1 S2 102.13(16) . . ?
C31 Sn1 S2 76.26(16) . . ?
Cl1 Sn1 S2 91.06(5) . . ?
S1 Sn1 S2 176.59(4) . . ?
C1 Sn1 P2 34.31(16) . . ?
C31 Sn1 P2 123.33(15) . . ?
Cl1 Sn1 P2 110.54(5) . . ?
S1 Sn1 P2 42.05(4) . . ?
S2 Sn1 P2 136.30(4) . . ?
C1 Sn1 P4 122.49(15) . . ?
C31 Sn1 P4 34.58(15) . . ?
Cl1 Sn1 P4 107.87(4) . . ?
S1 Sn1 P4 136.62(4) . . ?
S2 Sn1 P4 41.72(4) . . ?
P2 Sn1 P4 141.60(4) . . ?
P2 S1 Sn1 78.90(6) . . ?
N1 P1 C1 112.4(3) . . ?
N1 P1 C7 103.9(3) . . ?
C1 P1 C7 113.4(3) . . ?
N1 P1 C13 112.3(3) . . ?
C1 P1 C13 108.5(3) . . ?
C7 P1 C13 106.1(3) . . ?
C15 C14 C13 119.2(8) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 120.5(9) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.7(8) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 119.9(8) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 118.5(8) . . ?
C13 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C20 C19 C24 119.4(5) . . ?
C20 C19 P2 121.9(4) . . ?
C24 C19 P2 118.5(4) . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.5(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 120.3(6) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C26 C25 C30 119.8(6) . . ?
C26 C25 P2 120.0(5) . . ?
C30 C25 P2 120.2(5) . . ?
C27 C26 C25 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 121.1(7) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 119.1(6) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 120.8(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 119.4(6) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
P3 C31 P4 131.7(3) . . ?
P3 C31 Sn1 126.2(3) . . ?
P4 C31 Sn1 101.5(3) . . ?
N2 C32 C33 110.2(5) . . ?
N2 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
N2 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 111.9(6) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 110.7(6) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 111.4(7) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
N2 C36 C35 112.0(6) . . ?
N2 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
N2 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C42 C37 C38 118.2(5) . . ?
C42 C37 P3 122.2(5) . . ?
C38 C37 P3 119.5(5) . . ?
C39 C38 C37 121.3(6) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 120.0(6) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.3(6) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C42 120.0(6) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.1(6) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C44 C43 C48 118.2(6) . . ?
C44 C43 P3 120.4(4) . . ?
C48 C43 P3 121.3(5) . . ?
C43 C44 C45 121.0(6) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 119.8(6) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 119.5(6) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 120.2(6) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 121.3(6) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C50 C49 C54 119.2(5) . . ?
C50 C49 P4 123.1(4) . . ?
C54 C49 P4 117.6(4) . . ?
C49 C50 C51 120.2(6) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 119.7(6) . . ?
C52 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C53 C52 C51 119.9(6) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.4(6) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C49 120.6(6) . . ?
C53 C54 H54 119.7 . . ?
C49 C54 H54 119.7 . . ?
C56 C55 C60 119.8(5) . . ?
C56 C55 P4 120.6(4) . . ?
C60 C55 P4 119.5(5) . . ?
C55 C56 C57 119.7(6) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 120.2(6) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 120.4(6) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 H58 119.8 . . ?
C60 C59 C58 119.8(6) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C59 C60 C55 120.1(6) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C6 N1 C2 112.6(5) . . ?
C6 N1 P1 123.7(4) . . ?
C2 N1 P1 121.0(4) . . ?
P1 C1 P2 129.6(3) . . ?
P1 C1 Sn1 127.3(3) . . ?
P2 C1 Sn1 102.0(3) . . ?
Cl3 Sn2 Cl3 180.00(9) 2_676 . ?
Cl3 Sn2 Cl2 89.18(6) 2_676 2_676 ?
Cl3 Sn2 Cl2 90.83(6) . 2_676 ?
Cl3 Sn2 Cl2 90.82(6) 2_676 . ?
Cl3 Sn2 Cl2 89.18(6) . . ?
Cl2 Sn2 Cl2 180.0 2_676 . ?
Cl3 Sn2 Cl4 89.90(6) 2_676 2_676 ?
Cl3 Sn2 Cl4 90.10(6) . 2_676 ?
Cl2 Sn2 Cl4 89.51(6) 2_676 2_676 ?
Cl2 Sn2 Cl4 90.49(6) . 2_676 ?
Cl3 Sn2 Cl4 90.10(6) 2_676 . ?
Cl3 Sn2 Cl4 89.90(6) . . ?
Cl2 Sn2 Cl4 90.49(6) 2_676 . ?
Cl2 Sn2 Cl4 89.51(6) . . ?
Cl4 Sn2 Cl4 180.0 2_676 . ?
P4 S2 Sn1 78.76(6) . . ?
C1 P2 C19 113.0(3) . . ?
C1 P2 C25 116.1(3) . . ?
C19 P2 C25 106.7(3) . . ?
C1 P2 S1 102.72(18) . . ?
C19 P2 S1 110.48(19) . . ?
C25 P2 S1 107.6(2) . . ?
C1 P2 Sn1 43.69(17) . . ?
C19 P2 Sn1 127.49(19) . . ?
C25 P2 Sn1 125.70(19) . . ?
S1 P2 Sn1 59.05(5) . . ?
C36 N2 C32 113.4(5) . . ?
C36 N2 P3 120.8(4) . . ?
C32 N2 P3 122.0(4) . . ?
N1 C2 C3 110.2(6) . . ?
N1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 P3 C31 113.9(3) . . ?
N2 P3 C37 111.7(3) . . ?
C31 P3 C37 108.6(3) . . ?
N2 P3 C43 103.8(3) . . ?
C31 P3 C43 111.7(3) . . ?
C37 P3 C43 106.9(3) . . ?
C31 P4 C55 115.7(3) . . ?
C31 P4 C49 114.7(3) . . ?
C55 P4 C49 104.9(3) . . ?
C31 P4 S2 103.38(18) . . ?
C55 P4 S2 108.7(2) . . ?
C49 P4 S2 109.2(2) . . ?
C31 P4 Sn1 43.94(17) . . ?
C55 P4 Sn1 125.50(19) . . ?
C49 P4 Sn1 129.56(18) . . ?
S2 P4 Sn1 59.52(5) . . ?
C5 C4 C3 110.6(6) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
Cl2_1 C1_1 Cl1_1 112.1(5) . . ?
Cl2_1 C1_1 H1A_1 109.2 . . ?
Cl1_1 C1_1 H1A_1 109.2 . . ?
Cl2_1 C1_1 H1B_1 109.2 . . ?
Cl1_1 C1_1 H1B_1 109.2 . . ?
H1A_1 C1_1 H1B_1 107.9 . . ?

#

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
C4 C5 C6 N1 -54.1(8) . . . . ?
C12 C7 C8 C9 -0.9(9) . . . . ?
P1 C7 C8 C9 179.4(5) . . . . ?
C7 C8 C9 C10 0.2(10) . . . . ?
C8 C9 C10 C11 0.1(11) . . . . ?
C9 C10 C11 C12 0.4(11) . . . . ?
C10 C11 C12 C7 -1.1(11) . . . . ?
C8 C7 C12 C11 1.4(9) . . . . ?
P1 C7 C12 C11 -179.0(5) . . . . ?
C12 C7 P1 N1 137.2(5) . . . . ?
C8 C7 P1 N1 -43.1(5) . . . . ?
C12 C7 P1 C1 -100.4(5) . . . . ?
C8 C7 P1 C1 79.2(5) . . . . ?
C12 C7 P1 C13 18.7(6) . . . . ?
C8 C7 P1 C13 -161.7(5) . . . . ?
C18 C13 P1 N1 160.9(5) . . . . ?
C14 C13 P1 N1 -20.9(6) . . . . ?
C18 C13 P1 C1 36.0(6) . . . . ?
C14 C13 P1 C1 -145.8(6) . . . . ?
C18 C13 P1 C7 -86.2(6) . . . . ?
C14 C13 P1 C7 92.0(6) . . . . ?
C18 C13 C14 C15 -0.9(12) . . . . ?
P1 C13 C14 C15 -179.1(8) . . . . ?
C13 C14 C15 C16 -2.7(17) . . . . ?
C14 C15 C16 C17 4.3(19) . . . . ?
C15 C16 C17 C18 -2.3(16) . . . . ?
C14 C13 C18 C17 2.8(10) . . . . ?
P1 C13 C18 C17 -179.0(6) . . . . ?
C16 C17 C18 C13 -1.3(12) . . . . ?
C24 C19 C20 C21 -1.4(9) . . . . ?
P2 C19 C20 C21 174.1(5) . . . . ?
C19 C20 C21 C22 1.7(10) . . . . ?
C20 C21 C22 C23 -1.4(11) . . . . ?
C21 C22 C23 C24 0.8(12) . . . . ?
C22 C23 C24 C19 -0.4(12) . . . . ?
C20 C19 C24 C23 0.7(10) . . . . ?
P2 C19 C24 C23 -174.9(6) . . . . ?
C30 C25 C26 C27 0.6(10) . . . . ?
P2 C25 C26 C27 177.7(6) . . . . ?
C25 C26 C27 C28 -0.7(12) . . . . ?
C26 C27 C28 C29 0.2(12) . . . . ?
C27 C28 C29 C30 0.4(11) . . . . ?
C26 C25 C30 C29 0.0(9) . . . . ?
P2 C25 C30 C29 -177.1(5) . . . . ?
C28 C29 C30 C25 -0.5(10) . . . . ?
N2 C32 C33 C34 -54.4(8) . . . . ?
C32 C33 C34 C35 53.7(9) . . . . ?
C33 C34 C35 C36 -52.7(10) . . . . ?
C34 C35 C36 N2 53.8(10) . . . . ?
C42 C37 C38 C39 -1.4(9) . . . . ?
P3 C37 C38 C39 177.7(5) . . . . ?
C37 C38 C39 C40 0.8(10) . . . . ?
C38 C39 C40 C41 0.6(11) . . . . ?
C39 C40 C41 C42 -1.3(11) . . . . ?
C40 C41 C42 C37 0.7(10) . . . . ?
C38 C37 C42 C41 0.6(9) . . . . ?
P3 C37 C42 C41 -178.4(5) . . . . ?
C48 C43 C44 C45 1.1(10) . . . . ?
P3 C43 C44 C45 178.7(5) . . . . ?
C43 C44 C45 C46 0.6(11) . . . . ?
C44 C45 C46 C47 -1.4(12) . . . . ?
C45 C46 C47 C48 0.5(12) . . . . ?
C46 C47 C48 C43 1.3(12) . . . . ?
C44 C43 C48 C47 -2.0(10) . . . . ?
P3 C43 C48 C47 -179.7(6) . . . . ?
C54 C49 C50 C51 0.4(10) . . . . ?
P4 C49 C50 C51 179.8(5) . . . . ?
C49 C50 C51 C52 -0.2(10) . . . . ?
C50 C51 C52 C53 -0.5(11) . . . . ?
C51 C52 C53 C54 1.0(11) . . . . ?
C52 C53 C54 C49 -0.8(10) . . . . ?
C50 C49 C54 C53 0.1(9) . . . . ?
P4 C49 C54 C53 -179.3(5) . . . . ?
C60 C55 C56 C57 -1.8(9) . . . . ?
P4 C55 C56 C57 -179.0(5) . . . . ?
C55 C56 C57 C58 0.8(9) . . . . ?
C56 C57 C58 C59 0.4(10) . . . . ?
C57 C58 C59 C60 -0.6(10) . . . . ?
C58 C59 C60 C55 -0.5(10) . . . . ?
C56 C55 C60 C59 1.6(9) . . . . ?
P4 C55 C60 C59 178.8(5) . . . . ?
C5 C6 N1 C2 56.5(8) . . . . ?
C5 C6 N1 P1 -141.6(5) . . . . ?
C1 P1 N1 C6 28.7(6) . . . . ?
C7 P1 N1 C6 151.8(5) . . . . ?
C13 P1 N1 C6 -94.0(5) . . . . ?
C1 P1 N1 C2 -170.9(5) . . . . ?
C7 P1 N1 C2 -47.8(6) . . . . ?
C13 P1 N1 C2 66.4(6) . . . . ?
N1 P1 C1 P2 109.7(4) . . . . ?
C7 P1 C1 P2 -7.8(5) . . . . ?
C13 P1 C1 P2 -125.5(4) . . . . ?
N1 P1 C1 Sn1 -84.6(4) . . . . ?
C7 P1 C1 Sn1 157.8(3) . . . . ?
C13 P1 C1 Sn1 40.2(4) . . . . ?
P1 C1 P2 C19 47.5(5) . . . . ?
Sn1 C1 P2 C19 -120.9(3) . . . . ?
P1 C1 P2 C25 -76.3(5) . . . . ?
Sn1 C1 P2 C25 115.3(3) . . . . ?
P1 C1 P2 S1 166.6(4) . . . . ?
Sn1 C1 P2 S1 -1.8(3) . . . . ?
P1 C1 P2 Sn1 168.4(6) . . . . ?
C20 C19 P2 C1 -105.6(5) . . . . ?
C24 C19 P2 C1 70.0(6) . . . . ?
C20 C19 P2 C25 23.2(6) . . . . ?
C24 C19 P2 C25 -161.2(5) . . . . ?
C20 C19 P2 S1 140.0(5) . . . . ?
C24 C19 P2 S1 -44.5(6) . . . . ?
C20 C19 P2 Sn1 -153.9(4) . . . . ?
C24 C19 P2 Sn1 21.6(6) . . . . ?
C26 C25 P2 C1 -171.4(5) . . . . ?
C30 C25 P2 C1 5.7(6) . . . . ?
C26 C25 P2 C19 61.6(6) . . . . ?
C30 C25 P2 C19 -121.3(5) . . . . ?
C26 C25 P2 S1 -57.0(5) . . . . ?
C30 C25 P2 S1 120.1(5) . . . . ?
C26 C25 P2 Sn1 -121.1(5) . . . . ?
C30 C25 P2 Sn1 55.9(6) . . . . ?
C35 C36 N2 C32 -56.0(9) . . . . ?
C35 C36 N2 P3 145.5(6) . . . . ?
C33 C32 N2 C36 55.7(8) . . . . ?
C33 C32 N2 P3 -146.1(5) . . . . ?
C6 N1 C2 C3 -59.1(8) . . . . ?
P1 N1 C2 C3 138.5(6) . . . . ?
C4 C3 C2 N1 57.1(9) . . . . ?
C36 N2 P3 C31 -172.2(5) . . . . ?
C32 N2 P3 C31 31.3(6) . . . . ?
C36 N2 P3 C37 64.3(6) . . . . ?
C32 N2 P3 C37 -92.3(5) . . . . ?
C36 N2 P3 C43 -50.5(6) . . . . ?
C32 N2 P3 C43 152.9(5) . . . . ?
P4 C31 P3 N2 102.6(4) . . . . ?
Sn1 C31 P3 N2 -88.4(4) . . . . ?
P4 C31 P3 C37 -132.2(4) . . . . ?
Sn1 C31 P3 C37 36.9(4) . . . . ?
P4 C31 P3 C43 -14.6(5) . . . . ?
Sn1 C31 P3 C43 154.5(3) . . . . ?
C42 C37 P3 N2 -7.7(6) . . . . ?
C38 C37 P3 N2 173.2(5) . . . . ?
C42 C37 P3 C31 -134.2(5) . . . . ?
C38 C37 P3 C31 46.8(5) . . . . ?
C42 C37 P3 C43 105.2(5) . . . . ?
C38 C37 P3 C43 -73.9(5) . . . . ?
C44 C43 P3 N2 146.9(5) . . . . ?
C48 C43 P3 N2 -35.5(6) . . . . ?
C44 C43 P3 C31 -89.9(6) . . . . ?
C48 C43 P3 C31 87.6(6) . . . . ?
C44 C43 P3 C37 28.7(6) . . . . ?
C48 C43 P3 C37 -153.7(5) . . . . ?
P3 C31 P4 C55 -73.6(5) . . . . ?
Sn1 C31 P4 C55 115.4(3) . . . . ?
P3 C31 P4 C49 48.8(5) . . . . ?
Sn1 C31 P4 C49 -122.2(3) . . . . ?
P3 C31 P4 S2 167.7(4) . . . . ?
Sn1 C31 P4 S2 -3.3(2) . . . . ?
P3 C31 P4 Sn1 171.0(6) . . . . ?
C56 C55 P4 C31 11.1(6) . . . . ?
C60 C55 P4 C31 -166.1(5) . . . . ?
C56 C55 P4 C49 -116.4(5) . . . . ?
C60 C55 P4 C49 66.4(5) . . . . ?
C56 C55 P4 S2 126.8(4) . . . . ?
C60 C55 P4 S2 -50.3(5) . . . . ?
C56 C55 P4 Sn1 61.4(5) . . . . ?
C60 C55 P4 Sn1 -115.7(5) . . . . ?
C50 C49 P4 C31 -115.2(5) . . . . ?
C54 C49 P4 C31 64.2(5) . . . . ?
C50 C49 P4 C55 12.9(6) . . . . ?
C54 C49 P4 C55 -167.7(5) . . . . ?
C50 C49 P4 S2 129.3(5) . . . . ?
C54 C49 P4 S2 -51.3(5) . . . . ?
C50 C49 P4 Sn1 -164.8(4) . . . . ?
C54 C49 P4 Sn1 14.6(6) . . . . ?
C6 C5 C4 C3 53.9(10) . . . . ?
C2 C3 C4 C5 -54.8(10) . . . . ?

#

_refine_diff_density_max         3.913
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.132
######### additional information out of the cif_od #######    
_audit_creation_date             2025-08-12
_cell_oxdiff_length_a            11.0011(5)
_cell_oxdiff_length_b            14.2240(7)
_cell_oxdiff_length_c            21.9070(7)
_cell_oxdiff_angle_alpha         102.299(3)
_cell_oxdiff_angle_beta          94.481(3)
_cell_oxdiff_angle_gamma         110.011(4)
_cell_oxdiff_volume              3104.3(2)
_cell_oxdiff_measurement_reflns_used 7392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 5 7 0.0233
-6 -2 -2 0.0419
5 -2 9 0.0613
-6 -1 7 0.0471
2 -1 -13 0.0237
3 -8 8 0.0697
7 -3 -4 0.0114
5 2 -9 0.0437
-6 8 -4 0.0557
-7 3 3 0.0286
2 -8 -3 0.0397
5 -6 -7 0.0153

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.4639 5.3934 7.0726 0.5394 -0.4142 0.7331
-5.7206 -1.6826 -2.1411 0.0185 0.6890 0.7245
4.9667 -1.5964 8.7767 -0.4034 -0.8478 -0.3442
-6.1947 -0.5963 6.6825 0.0031 0.0706 0.9975
1.7211 -1.3884 -13.2691 0.0207 0.8368 -0.5471
3.2029 -8.4193 7.6916 -0.9814 -0.1826 0.0585
6.9933 -2.9842 -3.9011 -0.3990 -0.0732 -0.9140
5.4243 1.7989 -8.5542 0.1563 0.0302 -0.9872
-5.6015 7.6001 -3.8770 0.9096 0.1688 0.3796
-7.0251 3.3872 3.3954 0.4450 0.0818 0.8918
2.1148 -8.3464 -3.0864 -0.7894 0.6051 -0.1037
5.2317 -5.8479 -6.8100 -0.5799 0.4452 -0.6823

#

_oxdiff_exptl_absorpt_empirical_full_min 0.541
_oxdiff_exptl_absorpt_empirical_full_max 1.616
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0252876000
_diffrn_orient_matrix_UB_12      0.0935837000
_diffrn_orient_matrix_UB_13      -0.0146312000
_diffrn_orient_matrix_UB_21      -0.0759659000
_diffrn_orient_matrix_UB_22      -0.0673836000
_diffrn_orient_matrix_UB_23      -0.0658670000
_diffrn_orient_matrix_UB_31      -0.1281358000
_diffrn_orient_matrix_UB_32      -0.0303169000
_diffrn_orient_matrix_UB_33      0.0277832000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):
  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -38.00   0.50    7.00    --  -46.28  93.00 133.00   54
  2  ω    -22.00  13.00   0.50    7.00    --  -46.28  93.00 133.00   70
  3  ω    -10.00  75.00   0.50    7.00    --   46.28 -93.00  21.00  170
  4  ω    -74.00 -49.00   0.50   27.00    --  -91.75  93.00 133.00   50
  5  ω   -117.00 -97.00   0.50   27.00    --  -91.75 -93.00  21.00   40
  6  ω     45.00  70.00   0.50   27.00    --  105.91 -93.00  21.00   50
  7  ω    -22.00  29.00   0.50    7.00    --  -46.28  19.00  60.00  102
  8  ω    -14.00  22.00   0.50    7.00    --  -46.28  19.00-150.00   72
  9  ω   -116.00 -79.00   0.50    7.00    --  -46.28-125.00 150.00   74
 10  ω    -25.00  59.00   0.50    7.00    --   46.28 -57.00  60.00  168
 11  ω     -3.00  23.00   0.50    7.00    --   46.28 -19.00   0.00   52
 12  ω    -20.00  27.00   0.50    7.00    --   46.28 -19.00 120.00   94
 13  ω     -1.00  79.00   0.50    7.00    --   46.28 -99.00-180.00  160
 14  ω   -133.00 -84.00   0.50   27.00    --  -91.75 -94.00 -90.00   98
 15  ω    -47.00 -20.00   0.50   27.00    --  -91.75  45.00 150.00   54
 16  ω   -135.00 -95.00   0.50   27.00    --  -91.75 -94.00 120.00   80
 17  ω    -48.00 -23.00   0.50   27.00    --  -91.75  45.00  90.00   50
 18  ω    -80.00 -28.00   0.50   27.00    --  -91.75 125.00-180.00  104
 19  ω   -160.00 -84.00   0.50   27.00    --  -91.75 -94.00-180.00  152
 20  ω     38.00  74.00   0.50   27.00    --  105.91 -61.00-180.00   72
 21  ω     36.00  62.00   0.50   27.00    --  105.91-125.00   0.00   52
 22  ω     92.00 177.00   0.50   27.00    --  105.91  15.00-180.00  170
 23  ω     37.00  72.00   0.50   27.00    --  105.91 -77.00 120.00   70
 24  ω    117.00 174.00   0.50   27.00    --  105.91  15.00  30.00  114
 25  ω     80.00 106.00   0.50   27.00    --  105.91 -94.00 120.00   52
 26  ω     36.00  66.00   0.50   27.00    --  105.91 -77.00-180.00   60
 27  ω     33.00 102.00   0.50   27.00    --  105.91 -94.00 -90.00  138
 28  ω     43.00  68.00   0.50   27.00    --  105.91 -94.00 120.00   50
 29  ω     33.00  60.00   0.50   27.00    --  105.91 -94.00  60.00   54
 30  ω    107.00 174.00   0.50   27.00    --  105.91  15.00 -90.00  134
 31  ω     35.00  89.00   0.50   27.00    --  105.91 -77.00 -90.00  108
 32  ω     76.00 107.00   0.50   27.00    --  105.91 -77.00 120.00   62
 33  ω     74.00 106.00   0.50   27.00    --  105.91 -94.00-180.00   64
 34  ω     33.00  90.00   0.50   27.00    --  105.91 -96.00  -1.02  114
 35  ω     58.00 103.00   0.50   27.00    --  105.91-110.00 -11.50   90
 36  ω     77.00 102.00   0.50   27.00    --  105.91 -94.00-120.00   50
 37  ω     33.00  60.00   0.50   27.00    --  105.91 -94.00-180.00   54
 38  ω     73.00 105.00   0.50   27.00    --  105.91 -94.00  90.00   64
 39  ω     39.00  69.00   0.50   27.00    --  105.91 -94.00  90.00   60
 40  ω    102.00 155.00   0.50   27.00    --  105.91  61.00  90.00  106
 41  ω    149.00 175.00   0.50   27.00    --  105.91  93.00 133.00   52
 42  ω     33.00  69.00   0.50   27.00    --  105.91-108.00  86.62   72
 43  ω     72.00 106.00   0.50   27.00    --  105.91-108.00  86.62   68
 44  ω    107.00 144.00   0.50   27.00    --  105.91  93.00 133.00   74
;
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5594 627 34875 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4406 588 34875 nmt 0.9895 -0.0192 0.0008 0.0373 1.0074 -0.0061 -0.0094
0.0158 1.0023

#

_twin_special_details            
;
Component 2 rotated by 1.6725° 
 around [0.13 -0.03 0.99] (reciprocal) or [0.61 0.35 0.71] (direct)
;
_chemical_oxdiff_formula         'C61 H62 P4 Cl6 Sn1.5 S2 N2'
######### additional information out of the cif_od #######  






####################################################################### 
# 
# 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_VAS-116_a
_database_code_depnum_ccdc_archive 'CCDC 2481154'
loop_
_audit_author_name
_audit_author_address
'Kai-Stephan Feichtner'
;Ruhr Universitaet Bochum
Germany
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
#

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H66 N4 P2 S2 Si4 Sn2, C6 H6'
_chemical_formula_sum            'C58 H72 N4 P2 S2 Si4 Sn2'
_chemical_formula_weight         1300.99
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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                   19.8970(3)
_cell_length_b                   17.93040(10)
_cell_length_c                   19.0955(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.580(2)
_cell_angle_gamma                90
_cell_volume                     6243.70(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35273
_cell_measurement_theta_min      3.5220
_cell_measurement_theta_max      76.8610
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             2664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    8.504
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            83310
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.457
_diffrn_reflns_theta_max         67.989
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11380
_reflns_number_gt                10526
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0407P)²+2.9413P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11380
_refine_ls_number_parameters     661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.004
_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 0.73945(2) 0.13590(2) 0.39734(2) 0.02053(5) Uani 1 1 d . . . . .
Sn2 Sn 0.81867(2) 0.28526(2) 0.36355(2) 0.02109(5) Uani 1 1 d . . . . .
S1 S 0.75262(3) 0.18253(3) 0.28447(3) 0.02624(12) Uani 1 1 d . . . . .
S2 S 0.80429(3) 0.24025(3) 0.47622(3) 0.02423(11) Uani 1 1 d . . . . .
P1 P 0.56395(3) 0.17994(3) 0.38100(3) 0.02072(11) Uani 1 1 d . . . . .
P2 P 0.75409(3) 0.46519(3) 0.35253(3) 0.02260(11) Uani 1 1 d . . . . .
Si1 Si 0.79165(3) -0.01739(3) 0.34607(4) 0.02714(13) Uani 1 1 d . . . . .
N1 N 0.60681(11) -0.02234(10) 0.38061(12) 0.0287(4) Uani 1 1 d . . . . .
Si2 Si 0.81560(3) 0.00187(3) 0.51599(4) 0.02662(13) Uani 1 1 d . . . . .
Si3 Si 0.94390(3) 0.27597(3) 0.29475(4) 0.02778(13) Uani 1 1 d . . . . .
Si4 Si 0.99332(3) 0.26603(3) 0.46863(4) 0.02740(13) Uani 1 1 d . . . . .
N2 N 0.78906(10) 0.03391(9) 0.42256(11) 0.0239(4) Uani 1 1 d . . . . .
N3 N 0.67912(12) 0.36681(11) 0.16893(12) 0.0331(5) Uani 1 1 d . . . . .
N4 N 0.92653(10) 0.28467(10) 0.37719(11) 0.0260(4) Uani 1 1 d . . . . .
C1 C 0.63263(11) 0.11812(12) 0.38864(13) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.61573(11) 0.04190(12) 0.38342(12) 0.0223(4) Uani 1 1 d . . . . .
C12 C 0.44273(15) 0.29041(14) 0.14667(15) 0.0378(6) Uani 1 1 d . . . . .
H12 H 0.418311 0.313970 0.098524 0.045 Uiso 1 1 calc R U . . .
C13 C 0.40843(15) 0.28409(14) 0.19688(16) 0.0381(6) Uani 1 1 d . . . . .
H13 H 0.360438 0.303603 0.183133 0.046 Uiso 1 1 calc R U . . .
C14 C 0.44370(13) 0.24953(14) 0.26687(14) 0.0318(5) Uani 1 1 d . . . . .
H14 H 0.419836 0.245357 0.300976 0.038 Uiso 1 1 calc R U . . .
C15 C 0.49712(12) 0.13179(11) 0.40671(13) 0.0234(4) Uani 1 1 d . . . . .
C16 C 0.43886(13) 0.09373(13) 0.35093(14) 0.0289(5) Uani 1 1 d . . . . .
H16 H 0.431589 0.096605 0.298710 0.035 Uiso 1 1 calc R U . . .
C17 C 0.39179(13) 0.05175(13) 0.37256(15) 0.0321(5) Uani 1 1 d . . . . .
H17 H 0.351900 0.026112 0.334861 0.038 Uiso 1 1 calc R U . . .
C18 C 0.40241(13) 0.04692(13) 0.44821(15) 0.0301(5) Uani 1 1 d . . . . .
H18 H 0.369559 0.018391 0.462320 0.036 Uiso 1 1 calc R U . . .
C19 C 0.46082(13) 0.08350(12) 0.50393(14) 0.0286(5) Uani 1 1 d . . . . .
H19 H 0.468167 0.079670 0.556112 0.034 Uiso 1 1 calc R U . . .
C20 C 0.50832(13) 0.12552(12) 0.48343(14) 0.0266(5) Uani 1 1 d . . . . .
H20 H 0.548634 0.150164 0.521615 0.032 Uiso 1 1 calc R U . . .
C21 C 0.86891(15) 0.01250(16) 0.32045(18) 0.0413(6) Uani 1 1 d . . . . .
H21A H 0.869968 -0.018920 0.278914 0.062 Uiso 1 1 calc R U . . .
H21B H 0.915369 0.007401 0.365165 0.062 Uiso 1 1 calc R U . . .
H21C H 0.861914 0.064693 0.303850 0.062 Uiso 1 1 calc R U . . .
C22 C 0.70284(14) -0.00946(14) 0.26090(14) 0.0337(5) Uani 1 1 d . . . . .
H22A H 0.695084 0.042479 0.243505 0.051 Uiso 1 1 calc R U . . .
H22B H 0.662625 -0.025382 0.274724 0.051 Uiso 1 1 calc R U . . .
H22C H 0.704212 -0.041311 0.219791 0.051 Uiso 1 1 calc R U . . .
C23 C 0.80570(16) -0.11938(14) 0.36851(18) 0.0411(6) Uani 1 1 d . . . . .
H23A H 0.762915 -0.139614 0.375231 0.062 Uiso 1 1 calc R U . . .
H23B H 0.849599 -0.126466 0.415654 0.062 Uiso 1 1 calc R U . . .
H23C H 0.811948 -0.145402 0.326376 0.062 Uiso 1 1 calc R U . . .
C24 C 0.78225(17) 0.06766(14) 0.57069(15) 0.0395(6) Uani 1 1 d . . . . .
H24A H 0.803999 0.116962 0.572066 0.059 Uiso 1 1 calc R U . . .
H24B H 0.796517 0.049150 0.622967 0.059 Uiso 1 1 calc R U . . .
H24C H 0.728704 0.071437 0.545795 0.059 Uiso 1 1 calc R U . . .
C25 C 0.77616(16) -0.09130(14) 0.52339(17) 0.0399(6) Uani 1 1 d . . . . .
H25A H 0.725214 -0.094116 0.486037 0.060 Uiso 1 1 calc R U . . .
H25B H 0.777715 -0.097634 0.574995 0.060 Uiso 1 1 calc R U . . .
H25C H 0.804933 -0.130837 0.513019 0.060 Uiso 1 1 calc R U . . .
C26 C 0.91712(14) -0.00319(16) 0.56414(17) 0.0432(6) Uani 1 1 d . . . . .
H26A H 0.936498 -0.028426 0.530626 0.065 Uiso 1 1 calc R U . . .
H26B H 0.931097 -0.031166 0.611983 0.065 Uiso 1 1 calc R U . . .
H26C H 0.937356 0.047370 0.575227 0.065 Uiso 1 1 calc R U . . .
C27 C 0.75888(12) 0.38162(12) 0.31219(13) 0.0251(5) Uani 1 1 d . . . . .
C28 C 0.71537(13) 0.37386(11) 0.23378(14) 0.0265(5) Uani 1 1 d . . . . .
C29 C 0.81066(13) 0.46627(12) 0.45384(13) 0.0252(5) Uani 1 1 d . . . . .
C30 C 0.78672(13) 0.42753(12) 0.50304(13) 0.0283(5) Uani 1 1 d . . . . .
H30 H 0.742135 0.400158 0.483038 0.034 Uiso 1 1 calc R U . . .
C31 C 0.82817(14) 0.42912(13) 0.58112(14) 0.0328(5) Uani 1 1 d . . . . .
H31 H 0.812124 0.402478 0.614621 0.039 Uiso 1 1 calc R U . . .
C32 C 0.89299(15) 0.46947(14) 0.61051(14) 0.0353(6) Uani 1 1 d . . . . .
H32 H 0.921047 0.470907 0.664106 0.042 Uiso 1 1 calc R U . . .
C33 C 0.91671(14) 0.50756(14) 0.56180(15) 0.0362(6) Uani 1 1 d . . . . .
H33 H 0.961323 0.534855 0.582120 0.043 Uiso 1 1 calc R U . . .
C34 C 0.87607(13) 0.50638(13) 0.48352(14) 0.0308(5) Uani 1 1 d . . . . .
H34 H 0.892703 0.532736 0.450324 0.037 Uiso 1 1 calc R U . . .
C35 C 0.78599(13) 0.54123(12) 0.31006(13) 0.0269(5) Uani 1 1 d . . . . .
C36 C 0.84242(14) 0.52546(14) 0.28712(15) 0.0337(5) Uani 1 1 d . . . . .
H36 H 0.861833 0.476361 0.292727 0.040 Uiso 1 1 calc R U . . .
C37 C 0.87063(16) 0.58088(15) 0.25609(16) 0.0412(6) Uani 1 1 d . . . . .
H37 H 0.909458 0.569826 0.240774 0.049 Uiso 1 1 calc R U . . .
C38 C 0.84230(16) 0.65208(15) 0.24747(16) 0.0425(6) Uani 1 1 d . . . . .
H38 H 0.861889 0.690123 0.226495 0.051 Uiso 1 1 calc R U . . .
C39 C 0.78578(17) 0.66825(15) 0.26912(18) 0.0452(7) Uani 1 1 d . . . . .
H39 H 0.766061 0.717258 0.262445 0.054 Uiso 1 1 calc R U . . .
C40 C 0.75726(15) 0.61289(14) 0.30089(16) 0.0377(6) Uani 1 1 d . . . . .
H40 H 0.718443 0.624199 0.316145 0.045 Uiso 1 1 calc R U . . .
C41 C 0.66242(12) 0.48996(12) 0.34306(13) 0.0257(5) Uani 1 1 d . . . . .
C42 C 0.65116(14) 0.55081(13) 0.38252(14) 0.0311(5) Uani 1 1 d . . . . .
H42 H 0.691929 0.577996 0.417060 0.037 Uiso 1 1 calc R U . . .
C43 C 0.58043(15) 0.57169(14) 0.37138(16) 0.0376(6) Uani 1 1 d . . . . .
H43 H 0.572894 0.613514 0.397913 0.045 Uiso 1 1 calc R U . . .
C44 C 0.52100(15) 0.53193(15) 0.32189(16) 0.0383(6) Uani 1 1 d . . . . .
H44 H 0.472682 0.547002 0.313805 0.046 Uiso 1 1 calc R U . . .
C45 C 0.53164(14) 0.47003(14) 0.28393(14) 0.0337(5) Uani 1 1 d . . . . .
H45 H 0.490719 0.441998 0.250886 0.040 Uiso 1 1 calc R U . . .
C46 C 0.60198(13) 0.44918(13) 0.29428(13) 0.0282(5) Uani 1 1 d . . . . .
H46 H 0.609199 0.406922 0.268086 0.034 Uiso 1 1 calc R U . . .
C47 C 0.69300(17) 0.59086(15) 0.57722(17) 0.0423(6) Uani 1 1 d . . . . .
H47 H 0.701163 0.538532 0.580905 0.051 Uiso 1 1 calc R U . . .
C48 C 0.74830(17) 0.63850(15) 0.58095(18) 0.0441(7) Uani 1 1 d . . . . .
H48 H 0.794875 0.619283 0.587262 0.053 Uiso 1 1 calc R U . . .
C49 C 0.73595(18) 0.71465(16) 0.5755(2) 0.0521(8) Uani 1 1 d . . . . .
H49 H 0.774012 0.747709 0.577539 0.062 Uiso 1 1 calc R U . . .
C50 C 0.66886(18) 0.74263(16) 0.56704(18) 0.0493(7) Uani 1 1 d . . . . .
H50 H 0.660822 0.794977 0.564091 0.059 Uiso 1 1 calc R U . . .
C51 C 0.61363(17) 0.69506(17) 0.56289(17) 0.0455(7) Uani 1 1 d . . . . .
H51 H 0.567054 0.714395 0.556418 0.055 Uiso 1 1 calc R U . . .
C52 C 0.62544(17) 0.61916(17) 0.56810(18) 0.0467(7) Uani 1 1 d . . . . .
H52 H 0.587066 0.586251 0.565410 0.056 Uiso 1 1 calc R U . . .
C53 C 1.00247(17) 0.35366(16) 0.28493(18) 0.0440(7) Uani 1 1 d . . . . .
H53A H 1.009506 0.347412 0.237323 0.066 Uiso 1 1 calc R U . . .
H53B H 1.050213 0.352694 0.328370 0.066 Uiso 1 1 calc R U . . .
H53C H 0.978328 0.401522 0.283955 0.066 Uiso 1 1 calc R U . . .
C54 C 0.85807(15) 0.27727(18) 0.20640(16) 0.0429(6) Uani 1 1 d . . . . .
H54A H 0.870344 0.280002 0.161616 0.064 Uiso 1 1 calc R U . . .
H54B H 0.828629 0.320814 0.207221 0.064 Uiso 1 1 calc R U . . .
H54C H 0.830006 0.231674 0.203797 0.064 Uiso 1 1 calc R U . . .
C55 C 0.98889(16) 0.18496(15) 0.29190(18) 0.0417(6) Uani 1 1 d . . . . .
H55A H 0.957904 0.143822 0.295290 0.062 Uiso 1 1 calc R U . . .
H55B H 1.036761 0.182295 0.335048 0.062 Uiso 1 1 calc R U . . .
H55C H 0.995559 0.181144 0.243886 0.062 Uiso 1 1 calc R U . . .
C56 C 0.98591(15) 0.16779(15) 0.49699(19) 0.0453(7) Uani 1 1 d . . . . .
H56A H 0.936771 0.159281 0.495677 0.068 Uiso 1 1 calc R U . . .
H56B H 1.022623 0.158895 0.548830 0.068 Uiso 1 1 calc R U . . .
H56C H 0.994459 0.133595 0.461355 0.068 Uiso 1 1 calc R U . . .
C57 C 1.08852(14) 0.28030(14) 0.47338(17) 0.0368(6) Uani 1 1 d . . . . .
H57A H 1.097699 0.244870 0.439128 0.055 Uiso 1 1 calc R U . . .
H57B H 1.124198 0.272129 0.525857 0.055 Uiso 1 1 calc R U . . .
H57C H 1.093347 0.331343 0.457643 0.055 Uiso 1 1 calc R U . . .
C58 C 0.98406(15) 0.33136(16) 0.54015(16) 0.0406(6) Uani 1 1 d . . . . .
H58A H 0.989169 0.382815 0.525672 0.061 Uiso 1 1 calc R U . . .
H58B H 1.022385 0.320725 0.590687 0.061 Uiso 1 1 calc R U . . .
H58C H 0.935768 0.324899 0.541695 0.061 Uiso 1 1 calc R U . . .
C3 C 0.59788(12) 0.25765(12) 0.44619(12) 0.0224(4) Uani 1 1 d . . . . .
C4 C 0.64619(12) 0.24329(12) 0.52123(13) 0.0251(4) Uani 1 1 d . . . . .
H4 H 0.666721 0.194949 0.535273 0.030 Uiso 1 1 calc R U . . .
C5 C 0.66428(13) 0.29977(13) 0.57548(13) 0.0288(5) Uani 1 1 d . . . . .
H5 H 0.696248 0.289679 0.626926 0.035 Uiso 1 1 calc R U . . .
C6 C 0.63580(14) 0.37078(13) 0.55471(14) 0.0316(5) Uani 1 1 d . . . . .
H6 H 0.647673 0.408997 0.592202 0.038 Uiso 1 1 calc R U . . .
C7 C 0.59024(14) 0.38633(13) 0.47982(15) 0.0321(5) Uani 1 1 d . . . . .
H7 H 0.572574 0.435613 0.465486 0.039 Uiso 1 1 calc R U . . .
C8 C 0.57017(13) 0.32965(12) 0.42521(14) 0.0276(5) Uani 1 1 d . . . . .
H8 H 0.537788 0.339951 0.373953 0.033 Uiso 1 1 calc R U . . .
C9 C 0.51440(13) 0.22070(11) 0.28763(13) 0.0246(5) Uani 1 1 d . . . . .
C10 C 0.54849(13) 0.22708(13) 0.23684(14) 0.0293(5) Uani 1 1 d . . . . .
H10 H 0.596313 0.207333 0.250034 0.035 Uiso 1 1 calc R U . . .
C11 C 0.51268(15) 0.26222(14) 0.16709(14) 0.0354(5) Uani 1 1 d . . . . .
H11 H 0.536440 0.266986 0.132949 0.042 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 N2 2.0421(17) . ?
Sn1 C1 2.089(2) . ?
Sn1 S1 2.4217(6) . ?
Sn1 S2 2.4247(5) . ?
Sn1 Sn2 3.29940(18) . ?
Sn2 N4 2.0557(19) . ?
Sn2 C27 2.105(2) . ?
Sn2 S1 2.4109(5) . ?
Sn2 S2 2.4196(5) . ?
P1 C1 1.720(2) . ?
P1 C3 1.810(2) . ?
P1 C15 1.810(2) . ?
P1 C9 1.811(2) . ?
P2 C27 1.705(2) . ?
P2 C29 1.808(2) . ?
P2 C41 1.815(2) . ?
P2 C35 1.825(2) . ?
Si1 N2 1.744(2) . ?
Si1 C22 1.868(3) . ?
Si1 C21 1.868(3) . ?
Si1 C23 1.874(3) . ?
N1 C2 1.163(3) . ?
Si2 N2 1.743(2) . ?
Si2 C26 1.857(3) . ?
Si2 C24 1.865(3) . ?
Si2 C25 1.875(3) . ?
Si3 N4 1.749(2) . ?
Si3 C54 1.860(3) . ?
Si3 C55 1.872(3) . ?
Si3 C53 1.873(3) . ?
Si4 N4 1.752(2) . ?
Si4 C58 1.863(3) . ?
Si4 C56 1.866(3) . ?
Si4 C57 1.877(3) . ?
N3 C28 1.164(3) . ?
C1 C2 1.401(3) . ?
C12 C11 1.382(4) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9500 . ?
C14 C9 1.399(3) . ?
C14 H14 0.9500 . ?
C15 C20 1.396(3) . ?
C15 C16 1.399(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.405(3) . ?
C29 C34 1.394(3) . ?
C29 C30 1.397(3) . ?
C30 C31 1.386(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 C40 1.389(3) . ?
C36 C37 1.385(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.394(3) . ?
C41 C46 1.397(3) . ?
C42 C43 1.388(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.372(4) . ?
C47 C52 1.381(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.368(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C3 C4 1.393(3) . ?
C3 C8 1.398(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.393(3) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9500 . ?
C11 H11 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 C1 105.22(8) . . ?
N2 Sn1 S1 107.75(6) . . ?
C1 Sn1 S1 116.79(6) . . ?
N2 Sn1 S2 117.24(5) . . ?
C1 Sn1 S2 116.02(6) . . ?
S1 Sn1 S2 93.806(18) . . ?
N2 Sn1 Sn2 123.32(5) . . ?
C1 Sn1 Sn2 131.20(6) . . ?
S1 Sn1 Sn2 46.806(13) . . ?
S2 Sn1 Sn2 47.006(13) . . ?
N4 Sn2 C27 115.47(8) . . ?
N4 Sn2 S1 110.82(5) . . ?
C27 Sn2 S1 105.69(6) . . ?
N4 Sn2 S2 111.99(6) . . ?
C27 Sn2 S2 116.25(7) . . ?
S1 Sn2 S2 94.209(18) . . ?
N4 Sn2 Sn1 121.82(5) . . ?
C27 Sn2 Sn1 122.16(6) . . ?
S1 Sn2 Sn1 47.079(13) . . ?
S2 Sn2 Sn1 47.136(12) . . ?
Sn2 S1 Sn1 86.115(18) . . ?
Sn2 S2 Sn1 85.858(18) . . ?
C1 P1 C3 111.89(10) . . ?
C1 P1 C15 108.33(10) . . ?
C3 P1 C15 107.04(10) . . ?
C1 P1 C9 116.41(11) . . ?
C3 P1 C9 105.84(10) . . ?
C15 P1 C9 106.85(11) . . ?
C27 P2 C29 111.69(10) . . ?
C27 P2 C41 113.93(11) . . ?
C29 P2 C41 105.95(11) . . ?
C27 P2 C35 111.32(11) . . ?
C29 P2 C35 106.82(10) . . ?
C41 P2 C35 106.69(10) . . ?
N2 Si1 C22 110.76(10) . . ?
N2 Si1 C21 111.77(11) . . ?
C22 Si1 C21 109.95(13) . . ?
N2 Si1 C23 112.02(11) . . ?
C22 Si1 C23 106.03(12) . . ?
C21 Si1 C23 106.06(13) . . ?
N2 Si2 C26 110.30(12) . . ?
N2 Si2 C24 109.56(10) . . ?
C26 Si2 C24 108.29(14) . . ?
N2 Si2 C25 113.98(11) . . ?
C26 Si2 C25 108.93(13) . . ?
C24 Si2 C25 105.54(13) . . ?
N4 Si3 C54 112.04(11) . . ?
N4 Si3 C55 111.90(11) . . ?
C54 Si3 C55 105.12(14) . . ?
N4 Si3 C53 112.25(12) . . ?
C54 Si3 C53 106.39(14) . . ?
C55 Si3 C53 108.75(13) . . ?
N4 Si4 C58 110.64(11) . . ?
N4 Si4 C56 110.66(12) . . ?
C58 Si4 C56 109.78(15) . . ?
N4 Si4 C57 111.75(11) . . ?
C58 Si4 C57 105.81(12) . . ?
C56 Si4 C57 108.05(12) . . ?
Si2 N2 Si1 125.80(10) . . ?
Si2 N2 Sn1 117.16(10) . . ?
Si1 N2 Sn1 116.62(10) . . ?
Si3 N4 Si4 122.40(11) . . ?
Si3 N4 Sn2 117.30(10) . . ?
Si4 N4 Sn2 117.67(10) . . ?
C2 C1 P1 117.56(16) . . ?
C2 C1 Sn1 111.22(15) . . ?
P1 C1 Sn1 131.07(12) . . ?
N1 C2 C1 175.3(2) . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C20 C15 C16 119.7(2) . . ?
C20 C15 P1 119.80(17) . . ?
C16 C15 P1 120.08(18) . . ?
C17 C16 C15 119.4(2) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.3(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P2 116.53(16) . . ?
C28 C27 Sn2 114.06(15) . . ?
P2 C27 Sn2 129.37(13) . . ?
N3 C28 C27 179.4(3) . . ?
C34 C29 C30 119.8(2) . . ?
C34 C29 P2 121.41(18) . . ?
C30 C29 P2 118.74(17) . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.7(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C29 119.6(2) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
C36 C35 C40 119.5(2) . . ?
C36 C35 P2 117.20(17) . . ?
C40 C35 P2 123.26(19) . . ?
C37 C36 C35 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 119.6(3) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C42 C41 C46 119.2(2) . . ?
C42 C41 P2 120.67(18) . . ?
C46 C41 P2 120.07(18) . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.2(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C41 120.3(2) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C48 C47 C52 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C52 C47 H47 120.1 . . ?
C47 C48 C49 119.7(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 120.0(3) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 120.1(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C47 120.1(3) . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si3 C54 H54A 109.5 . . ?
Si3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si3 C55 H55A 109.5 . . ?
Si3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si4 C57 H57A 109.5 . . ?
Si4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si4 C58 H58A 109.5 . . ?
Si4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C4 C3 C8 119.7(2) . . ?
C4 C3 P1 118.63(16) . . ?
C8 C3 P1 121.21(17) . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 119.8(2) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
C10 C9 C14 119.1(2) . . ?
C10 C9 P1 119.60(18) . . ?
C14 C9 P1 121.18(18) . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.7(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?

#

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
C26 Si2 N2 Si1 74.39(17) . . . . ?
C24 Si2 N2 Si1 -166.49(14) . . . . ?
C25 Si2 N2 Si1 -48.51(17) . . . . ?
C26 Si2 N2 Sn1 -113.26(13) . . . . ?
C24 Si2 N2 Sn1 5.86(15) . . . . ?
C25 Si2 N2 Sn1 123.84(12) . . . . ?
C22 Si1 N2 Si2 131.51(14) . . . . ?
C21 Si1 N2 Si2 -105.51(16) . . . . ?
C23 Si1 N2 Si2 13.36(18) . . . . ?
C22 Si1 N2 Sn1 -40.88(14) . . . . ?
C21 Si1 N2 Sn1 82.10(14) . . . . ?
C23 Si1 N2 Sn1 -159.03(12) . . . . ?
C54 Si3 N4 Si4 166.37(14) . . . . ?
C55 Si3 N4 Si4 48.60(17) . . . . ?
C53 Si3 N4 Si4 -74.00(17) . . . . ?
C54 Si3 N4 Sn2 5.18(16) . . . . ?
C55 Si3 N4 Sn2 -112.59(13) . . . . ?
C53 Si3 N4 Sn2 124.82(14) . . . . ?
C58 Si4 N4 Si3 144.12(13) . . . . ?
C56 Si4 N4 Si3 -93.98(16) . . . . ?
C57 Si4 N4 Si3 26.49(16) . . . . ?
C58 Si4 N4 Sn2 -54.76(14) . . . . ?
C56 Si4 N4 Sn2 67.14(15) . . . . ?
C57 Si4 N4 Sn2 -172.39(11) . . . . ?
C3 P1 C1 C2 141.11(17) . . . . ?
C15 P1 C1 C2 23.3(2) . . . . ?
C9 P1 C1 C2 -97.03(19) . . . . ?
C3 P1 C1 Sn1 -43.81(19) . . . . ?
C15 P1 C1 Sn1 -161.58(15) . . . . ?
C9 P1 C1 Sn1 78.06(18) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C9 0.1(4) . . . . ?
C1 P1 C15 C20 84.08(19) . . . . ?
C3 P1 C15 C20 -36.7(2) . . . . ?
C9 P1 C15 C20 -149.77(17) . . . . ?
C1 P1 C15 C16 -88.7(2) . . . . ?
C3 P1 C15 C16 150.51(18) . . . . ?
C9 P1 C15 C16 37.5(2) . . . . ?
C20 C15 C16 C17 1.7(3) . . . . ?
P1 C15 C16 C17 174.42(18) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C19 C20 C15 0.7(3) . . . . ?
C16 C15 C20 C19 -1.7(3) . . . . ?
P1 C15 C20 C19 -174.52(17) . . . . ?
C29 P2 C27 C28 178.32(18) . . . . ?
C41 P2 C27 C28 58.3(2) . . . . ?
C35 P2 C27 C28 -62.4(2) . . . . ?
C29 P2 C27 Sn2 0.5(2) . . . . ?
C41 P2 C27 Sn2 -119.53(16) . . . . ?
C35 P2 C27 Sn2 119.77(16) . . . . ?
C27 P2 C29 C34 107.1(2) . . . . ?
C41 P2 C29 C34 -128.34(19) . . . . ?
C35 P2 C29 C34 -14.9(2) . . . . ?
C27 P2 C29 C30 -74.7(2) . . . . ?
C41 P2 C29 C30 49.9(2) . . . . ?
C35 P2 C29 C30 163.38(17) . . . . ?
C34 C29 C30 C31 -0.1(3) . . . . ?
P2 C29 C30 C31 -178.32(17) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 C29 0.0(4) . . . . ?
C30 C29 C34 C33 -0.2(3) . . . . ?
P2 C29 C34 C33 178.05(18) . . . . ?
C27 P2 C35 C36 -34.1(2) . . . . ?
C29 P2 C35 C36 88.1(2) . . . . ?
C41 P2 C35 C36 -158.94(19) . . . . ?
C27 P2 C35 C40 146.8(2) . . . . ?
C29 P2 C35 C40 -91.1(2) . . . . ?
C41 P2 C35 C40 21.9(2) . . . . ?
C40 C35 C36 C37 0.7(4) . . . . ?
P2 C35 C36 C37 -178.5(2) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C36 C37 C38 C39 -0.4(4) . . . . ?
C37 C38 C39 C40 0.8(5) . . . . ?
C36 C35 C40 C39 -0.3(4) . . . . ?
P2 C35 C40 C39 178.8(2) . . . . ?
C38 C39 C40 C35 -0.4(4) . . . . ?
C27 P2 C41 C42 170.46(18) . . . . ?
C29 P2 C41 C42 47.3(2) . . . . ?
C35 P2 C41 C42 -66.3(2) . . . . ?
C27 P2 C41 C46 -11.3(2) . . . . ?
C29 P2 C41 C46 -134.45(19) . . . . ?
C35 P2 C41 C46 111.98(19) . . . . ?
C46 C41 C42 C43 -2.0(4) . . . . ?
P2 C41 C42 C43 176.31(19) . . . . ?
C41 C42 C43 C44 0.7(4) . . . . ?
C42 C43 C44 C45 1.1(4) . . . . ?
C43 C44 C45 C46 -1.6(4) . . . . ?
C44 C45 C46 C41 0.3(4) . . . . ?
C42 C41 C46 C45 1.5(3) . . . . ?
P2 C41 C46 C45 -176.81(18) . . . . ?
C52 C47 C48 C49 -0.1(5) . . . . ?
C47 C48 C49 C50 0.6(5) . . . . ?
C48 C49 C50 C51 -1.0(5) . . . . ?
C49 C50 C51 C52 0.8(5) . . . . ?
C50 C51 C52 C47 -0.3(5) . . . . ?
C48 C47 C52 C51 -0.1(5) . . . . ?
C1 P1 C3 C4 -44.3(2) . . . . ?
C15 P1 C3 C4 74.23(19) . . . . ?
C9 P1 C3 C4 -172.06(18) . . . . ?
C1 P1 C3 C8 143.17(19) . . . . ?
C15 P1 C3 C8 -98.3(2) . . . . ?
C9 P1 C3 C8 15.4(2) . . . . ?
C8 C3 C4 C5 2.6(3) . . . . ?
P1 C3 C4 C5 -170.07(18) . . . . ?
C3 C4 C5 C6 -1.6(3) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C5 C6 C7 C8 2.7(4) . . . . ?
C6 C7 C8 C3 -1.7(4) . . . . ?
C4 C3 C8 C7 -0.9(3) . . . . ?
P1 C3 C8 C7 171.50(18) . . . . ?
C13 C14 C9 C10 -0.2(4) . . . . ?
C13 C14 C9 P1 176.44(19) . . . . ?
C1 P1 C9 C10 -26.1(2) . . . . ?
C3 P1 C9 C10 98.90(19) . . . . ?
C15 P1 C9 C10 -147.26(18) . . . . ?
C1 P1 C9 C14 157.26(18) . . . . ?
C3 P1 C9 C14 -77.7(2) . . . . ?
C15 P1 C9 C14 36.1(2) . . . . ?
C14 C9 C10 C11 0.6(3) . . . . ?
P1 C9 C10 C11 -176.12(18) . . . . ?
C13 C12 C11 C10 0.7(4) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?

#

_refine_diff_density_max         1.052
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.065
######### additional information out of the cif_od #######  
_audit_creation_date             2021-04-14
_cell_oxdiff_length_a            19.8964(2)
_cell_oxdiff_length_b            17.93165(14)
_cell_oxdiff_length_c            19.0929(2)
_cell_oxdiff_angle_alpha         89.9838(8)
_cell_oxdiff_angle_beta          113.5680(12)
_cell_oxdiff_angle_gamma         89.9754(8)
_cell_oxdiff_volume              6243.69(12)
_cell_oxdiff_measurement_reflns_used 35273
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -11 2 0.0336
11 -5 -7 0.0401
3 -11 3 0.0244
8 -5 -11 0.0514
-7 0 -7 0.0395
-8 8 -1 0.0328
8 -8 1 0.0257
5 9 -8 0.0326
-6 10 3 0.0254
-10 0 11 0.0520
4 -7 7 0.0266
10 1 3 0.0146
-5 -10 5 0.0348
-11 -1 -2 0.0319

#

loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.2969 -11.4294 2.0134 0.1030 0.4267 -0.8985
10.8944 -5.2596 -7.4738 -0.1484 -0.6229 -0.7681
3.0104 -10.6609 2.5485 -0.1434 0.3479 -0.9265
7.6319 -4.8635 -10.7681 0.2972 -0.7146 -0.6332
-7.3454 -0.1507 -6.5239 0.9665 -0.1268 0.2231
-7.6940 8.2620 -1.3077 0.4468 -0.0595 0.8927
7.7556 -8.1197 1.4549 -0.4643 0.0618 -0.8835
4.7564 8.9838 -7.7113 -0.0207 -0.8412 0.5404
-6.0463 10.2691 2.8464 0.0030 0.0647 0.9979
-10.4987 0.0532 10.6441 0.0244 0.9358 0.3517
4.0129 -6.9049 6.8920 -0.5940 0.4541 -0.6640
10.1075 1.0014 3.1264 -0.9522 -0.1774 -0.2487
-5.1027 -10.2394 4.9656 0.2597 0.7331 -0.6286
-10.7965 -1.3545 -1.9511 0.9297 0.2757 0.2442

#

_oxdiff_exptl_absorpt_empirical_full_min 0.742
_oxdiff_exptl_absorpt_empirical_full_max 1.410
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0710257000
_diffrn_orient_matrix_UB_12      -0.0227760000
_diffrn_orient_matrix_UB_13      -0.0676532000
_diffrn_orient_matrix_UB_21      -0.0321744000
_diffrn_orient_matrix_UB_22      -0.0282515000
_diffrn_orient_matrix_UB_23      0.0563223000
_diffrn_orient_matrix_UB_31      -0.0325012000
_diffrn_orient_matrix_UB_32      0.0778727000
_diffrn_orient_matrix_UB_33      0.0005980000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  13.00   0.50    1.50    --   47.20 -19.00-120.00   50
  2  ω    -25.00  46.00   0.50    1.50    --   47.20 -38.00-180.00  142
  3  ω     60.00 106.00   0.50    6.00    --  106.49-101.00 -98.32   92
  4  ω     94.00 126.00   0.50    6.00    --  106.49-145.00-111.71   64
  5  ω     66.00  92.00   0.50    6.00    --  106.49-145.00-111.71   52
  6  ω     51.00  99.00   0.50    6.00    --  106.49 -94.00 -90.00   96
  7  ω     51.00 105.00   0.50    6.00    --  106.49 -94.00   0.00  108
  8  ω     59.00 104.00   0.50    6.00    --  106.49 -94.00  60.00   90
  9  ω     71.00 104.00   0.50    6.00    --  106.49 -96.00 131.72   66
 10  ω     53.00 104.00   0.50    6.00    --  106.49 -77.00 150.00  102
 11  ω     35.00  94.00   0.50    6.00    --  106.49 -93.00 148.00  118
 12  ω     35.00  91.00   0.50    6.00    --  106.49 -94.00  90.00  112
 13  ω     35.00  61.00   0.50    6.00    --  106.49-125.00   0.00   52
 14  ω     52.00 107.00   0.50    6.00    --  106.49-108.00 -13.99  110
 15  ω     34.00  68.00   0.50    6.00    --  106.49-125.00  90.00   68
 16  ω     35.00 105.00   0.50    6.00    --  106.49 -94.00  30.00  140
 17  ω     35.00 105.00   0.50    6.00    --  106.49 -94.00 -60.00  140
 18  ω     37.00  73.00   0.50    6.00    --  106.49 -61.00-180.00   72
 19  ω    104.00 165.00   0.50    6.00    --  106.49  15.00 -90.00  122
 20  ω    106.00 142.00   0.50    6.00    --  106.49  93.00 -99.00   72
 21  ω    108.00 159.00   0.50    6.00    --  106.49 125.00-120.00  102
 22  ω     96.00 170.00   0.50    6.00    --  106.49 125.00   0.00  148
 23  ω     94.00 178.00   0.50    6.00    --  106.49  30.00  60.00  168
 24  ω     95.00 166.00   0.50    6.00    --  106.49  30.00 150.00  142
 25  ω    102.00 143.00   0.50    6.00    --  106.49 125.00 120.00   82
 26  ω    -10.00  77.00   0.50    1.50    --   47.20 -93.00 148.00  174
 27  ω    -46.00 -21.00   0.50    6.00    --  -86.25  93.00 -99.00   50
 28  ω    -48.00 -23.00   0.50    6.00    --  -86.25  45.00-180.00   50
 29  ω    -15.00  21.00   0.50    1.50    --  -47.20  19.00-150.00   72
 30  ω    -23.00  18.00   0.50    1.50    --  -47.20  19.00-180.00   82
 31  ω    -46.00 -17.00   0.50    6.00    --  -86.25  45.00 -60.00   58
 32  ω    -45.00 -18.00   0.50    6.00    --  -86.25  45.00 -30.00   54
 33  ω    -46.00 -15.00   0.50    6.00    --  -86.25  45.00  30.00   62
 34  ω    -46.00 -21.00   0.50    6.00    --  -86.25  45.00  90.00   50
 35  ω    -48.00 -23.00   0.50    6.00    --  -86.25  45.00 120.00   50
 36  ω    -48.00 -16.00   0.50    6.00    --  -86.25  45.00   0.00   64
 37  ω    -72.00  26.00   0.50    1.50    --  -47.20  93.00 -99.00  196
 38  ω     95.00 175.00   0.50    6.00    --  106.49  30.00-180.00  160
 39  ω    -47.00 -19.00   0.50    6.00    --  -86.25  61.00-150.00   56
 40  ω   -114.00 -87.00   0.50    1.50    --  -47.20-125.00 -30.00   54
 41  ω   -116.00 -91.00   0.50    1.50    --  -47.20-125.00  30.00   50
 42  ω   -120.00 -73.00   0.50    1.50    --  -47.20-125.00 -60.00   94
 43  ω   -115.00 -73.00   0.50    1.50    --  -47.20-125.00 -90.00   84
 44  ω   -158.00 -85.00   0.50    6.00    --  -86.25 -30.00-150.00  146
 45  ω   -110.00 -83.00   0.50    6.00    --  -86.25 -93.00 148.00   54
;
_diffrn_oxdiff_digest_frames     
;
013fe216437f1d433a90abaec9f28dac69041706c6e
;
_diffrn_oxdiff_digest_hkl        
;
01ffd42ade5a53ba16df9bce65e759c0a48969
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C26 H33 N2 P1 S1 Si2 Sn1'






