# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_ramirezi181123_0m
_database_code_depnum_ccdc_archive 'CCDC 1998828'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;University of Bremen
Germany
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2020-02-07
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
e.lork@uni-bremen.de
staubitz@uni-bremen.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H12 F10 S2 Sn'
_chemical_formula_sum            'C26 H12 F10 S2 Sn'
_chemical_formula_weight         697.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.2617(3)
_cell_length_b                   14.3435(6)
_cell_length_c                   10.6028(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.1820(10)
_cell_angle_gamma                90
_cell_volume                     1243.66(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9626
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1399 before and 0.0607 after correction. The Ratio of minimum to maximum transmission is 0.8065. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29066
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.566
_diffrn_reflns_theta_min         2.405
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7404
_reflns_number_total             7610
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 3455 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(5)
_refine_ls_extinction_coef       0.0062(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7610
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0171
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0109P)²+0.1155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0402
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: S2(0.9) S2*(0.1) H43(0.9) H43A(0.1) H42A(0.1) H42(0.9) C41(0.9)
 H41(0.9) C41*(0.1) H41*(0.1)
 Fixed Uiso: C41*(0.011)
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C43(H43), C43(H43A), C12(H12), C13(H13), C42(H42A), C42(H42),
 C41(H41), C41*(H41*)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.26943(2) 0.57623(2) 1.06254(2) 0.01224(4) Uani 1 1 d . . . . .
S2 S 0.70087(10) 0.44500(6) 0.85767(7) 0.01720(16) Uani 0.9 1 d . . P A 1
S1 S -0.19909(7) 0.68140(4) 0.76549(5) 0.01676(11) Uani 1 1 d . . . . .
F6 F 0.44486(19) 0.62561(10) 0.61141(15) 0.0171(3) Uani 1 1 d . . . . .
F3 F -0.16360(18) 0.59907(11) 0.29007(12) 0.0263(4) Uani 1 1 d . . . . .
F5 F -0.01939(17) 0.43086(9) 0.66835(13) 0.0177(3) Uani 1 1 d . . . . .
F10 F 0.29348(17) 0.33201(9) 0.75715(12) 0.0165(3) Uani 1 1 d . . . . .
F4 F -0.17139(18) 0.43882(10) 0.42594(13) 0.0234(3) Uani 1 1 d . . . . .
F7 F 0.53211(18) 0.54438(10) 0.40247(13) 0.0210(3) Uani 1 1 d . . . . .
F9 F 0.37862(19) 0.25133(9) 0.54757(13) 0.0214(3) Uani 1 1 d . . . . .
F1 F 0.16157(19) 0.74038(9) 0.63634(13) 0.0227(3) Uani 1 1 d . . . . .
F2 F 0.0065(2) 0.74820(11) 0.39501(14) 0.0304(4) Uani 1 1 d . . . . .
F8 F 0.50320(19) 0.35668(10) 0.37085(13) 0.0231(3) Uani 1 1 d . . . . .
C1 C 0.1018(3) 0.61243(15) 0.89495(19) 0.0123(4) Uani 1 1 d . . . . .
S2* S 0.6157(19) 0.4150(9) 1.1035(12) 0.015(3) Uiso 0.1 1 d . . P A 2
C31 C 0.4306(3) 0.53283(16) 0.5995(2) 0.0124(4) Uani 1 1 d . . . . .
C30 C 0.3704(3) 0.48166(14) 0.69318(19) 0.0110(4) Uani 1 1 d . . . . .
C4 C 0.4058(3) 0.51200(15) 0.9280(2) 0.0128(4) Uani 1 1 d . . . . .
C10 C -0.0531(3) 0.65818(14) 0.8977(2) 0.0130(4) Uani 1 1 d . . . . .
C35 C 0.3539(3) 0.38595(14) 0.67199(19) 0.0125(4) Uani 1 1 d . . . . .
C20 C 0.0765(2) 0.58465(18) 0.65945(17) 0.0109(4) Uani 1 1 d . . . . .
C11 C -0.1135(3) 0.68649(18) 1.0057(2) 0.0198(5) Uani 1 1 d . . . . .
H11 H -0.053102 0.680952 1.088556 0.024 Uiso 1 1 calc R U . . .
C40 C 0.5602(3) 0.46392(15) 0.9605(2) 0.0135(4) Uani 1 1 d . . . . .
C33 C 0.4607(3) 0.39685(16) 0.4753(2) 0.0153(4) Uani 1 1 d . . . . .
C32 C 0.4756(3) 0.49213(16) 0.4918(2) 0.0150(4) Uani 1 1 d . . . . .
C23 C -0.0854(3) 0.59447(15) 0.40989(19) 0.0170(5) Uani 1 1 d . . . . .
C22 C 0.0007(3) 0.66998(16) 0.4629(2) 0.0179(4) Uani 1 1 d . . . . .
C2 C 0.1640(2) 0.5770(2) 0.79333(16) 0.0108(3) Uani 1 1 d . . . . .
C43 C 0.8330(3) 0.39088(17) 0.9698(2) 0.0223(5) Uani 1 1 d . . . . .
H43 H 0.936413 0.367679 0.955102 0.027 Uiso 0.9 1 calc R U P A 1
H43A H 0.929654 0.366985 0.942725 0.027 Uiso 0.1 1 calc R U P A 2
C21 C 0.0798(3) 0.66469(15) 0.5865(2) 0.0143(4) Uani 1 1 d . . . . .
C24 C -0.0914(3) 0.51339(15) 0.4783(2) 0.0146(4) Uani 1 1 d . . . . .
C3 C 0.3201(3) 0.52434(13) 0.80985(19) 0.0110(4) Uani 1 1 d . . . . .
C12 C -0.2725(3) 0.72447(19) 0.9834(2) 0.0225(5) Uani 1 1 d . . . . .
H12 H -0.329851 0.746788 1.048878 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1732(3) 0.48160(18) 1.1891(2) 0.0216(5) Uani 1 1 d . . . . .
H5A H 0.219697 0.496037 1.277217 0.032 Uiso 1 1 calc R U . . .
H5B H 0.201825 0.417578 1.168813 0.032 Uiso 1 1 calc R U . . .
H5C H 0.053923 0.487866 1.179386 0.032 Uiso 1 1 calc R U . . .
C34 C 0.3979(3) 0.34335(15) 0.5652(2) 0.0148(4) Uani 1 1 d . . . . .
C6 C 0.3851(3) 0.68989(16) 1.1678(2) 0.0213(5) Uani 1 1 d . . . . .
H6A H 0.318406 0.709645 1.232401 0.032 Uiso 1 1 calc R U . . .
H6B H 0.396973 0.741944 1.109964 0.032 Uiso 1 1 calc R U . . .
H6C H 0.493331 0.670512 1.209644 0.032 Uiso 1 1 calc R U . . .
C25 C -0.0115(3) 0.50972(14) 0.6021(2) 0.0117(4) Uani 1 1 d . . . . .
C13 C -0.3343(3) 0.72551(18) 0.8579(2) 0.0176(5) Uani 1 1 d . . . . .
H13 H -0.440133 0.748063 0.825215 0.021 Uiso 1 1 calc R U . . .
C42 C 0.7762(3) 0.38393(19) 1.0834(3) 0.0254(5) Uani 1 1 d . . . . .
H42A H 0.845571 0.357246 1.153247 0.030 Uiso 0.1 1 calc R U P A 2
H42 H 0.833830 0.353510 1.155819 0.030 Uiso 0.9 1 calc R U P A 1
C41 C 0.6202(7) 0.4273(4) 1.0823(5) 0.0177(9) Uani 0.9 1 d . . P A 1
H41 H 0.563927 0.431168 1.154270 0.021 Uiso 0.9 1 calc R U P A 1
C41* C 0.679(4) 0.455(2) 0.892(3) 0.011 Uiso 0.1 1 d . U P A 2
H41* H 0.679216 0.480950 0.809167 0.013 Uiso 0.1 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C1 2.155(2) . ?
Sn1 C4 2.147(2) . ?
Sn1 C5 2.140(2) . ?
Sn1 C6 2.125(2) . ?
S2 C40 1.725(2) . ?
S2 C43 1.685(3) . ?
S1 C10 1.747(2) . ?
S1 C13 1.709(3) . ?
F6 C31 1.340(2) . ?
F3 C23 1.342(2) . ?
F5 C25 1.338(2) . ?
F10 C35 1.338(2) . ?
F4 C24 1.336(2) . ?
F7 C32 1.342(2) . ?
F9 C34 1.339(2) . ?
F1 C21 1.347(2) . ?
F2 C22 1.338(3) . ?
F8 C33 1.339(2) . ?
C1 C10 1.442(3) . ?
C1 C2 1.357(3) . ?
S2* C40 1.674(13) . ?
S2* C42 1.444(15) . ?
C31 C30 1.383(3) . ?
C31 C32 1.380(3) . ?
C30 C35 1.395(3) . ?
C30 C3 1.492(3) . ?
C4 C40 1.448(3) . ?
C4 C3 1.360(3) . ?
C10 C11 1.374(3) . ?
C35 C34 1.381(3) . ?
C20 C2 1.502(2) . ?
C20 C21 1.387(3) . ?
C20 C25 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.411(4) . ?
C40 C41 1.417(6) . ?
C40 C41* 1.31(3) . ?
C33 C32 1.381(3) . ?
C33 C34 1.381(3) . ?
C23 C22 1.372(3) . ?
C23 C24 1.376(3) . ?
C22 C21 1.380(3) . ?
C2 C3 1.484(3) . ?
C43 H43 0.9500 . ?
C43 H43A 0.9500 . ?
C43 C42 1.357(4) . ?
C43 C41* 1.69(3) . ?
C24 C25 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.356(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C13 H13 0.9500 . ?
C42 H42A 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.430(6) . ?
C41 H41 0.9500 . ?
C41* H41* 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
C4 Sn1 C1 83.81(8) . . ?
C5 Sn1 C1 114.67(9) . . ?
C5 Sn1 C4 114.93(9) . . ?
C6 Sn1 C1 115.88(9) . . ?
C6 Sn1 C4 116.03(9) . . ?
C6 Sn1 C5 109.67(10) . . ?
C43 S2 C40 93.08(12) . . ?
C13 S1 C10 92.50(12) . . ?
C10 C1 Sn1 124.12(15) . . ?
C2 C1 Sn1 107.03(15) . . ?
C2 C1 C10 128.61(19) . . ?
C42 S2* C40 97.8(7) . . ?
F6 C31 C30 119.7(2) . . ?
F6 C31 C32 117.9(2) . . ?
C32 C31 C30 122.5(2) . . ?
C31 C30 C35 116.34(19) . . ?
C31 C30 C3 123.30(19) . . ?
C35 C30 C3 120.33(18) . . ?
C40 C4 Sn1 125.03(15) . . ?
C3 C4 Sn1 107.61(15) . . ?
C3 C4 C40 127.4(2) . . ?
C1 C10 S1 125.73(16) . . ?
C11 C10 S1 108.74(17) . . ?
C11 C10 C1 125.5(2) . . ?
F10 C35 C30 119.86(18) . . ?
F10 C35 C34 117.69(18) . . ?
C34 C35 C30 122.4(2) . . ?
C21 C20 C2 122.8(2) . . ?
C21 C20 C25 116.56(18) . . ?
C25 C20 C2 120.6(2) . . ?
C10 C11 H11 122.8 . . ?
C10 C11 C12 114.5(2) . . ?
C12 C11 H11 122.8 . . ?
C4 C40 S2 125.07(16) . . ?
C4 C40 S2* 122.2(5) . . ?
C41 C40 S2 109.7(3) . . ?
C41 C40 C4 125.2(3) . . ?
C41* C40 S2* 109.4(14) . . ?
C41* C40 C4 128.3(13) . . ?
F8 C33 C32 120.1(2) . . ?
F8 C33 C34 120.0(2) . . ?
C34 C33 C32 119.9(2) . . ?
F7 C32 C31 120.6(2) . . ?
F7 C32 C33 119.8(2) . . ?
C31 C32 C33 119.6(2) . . ?
F3 C23 C22 120.06(19) . . ?
F3 C23 C24 119.49(19) . . ?
C22 C23 C24 120.44(19) . . ?
F2 C22 C23 119.8(2) . . ?
F2 C22 C21 120.6(2) . . ?
C23 C22 C21 119.6(2) . . ?
C1 C2 C20 122.5(2) . . ?
C1 C2 C3 121.21(17) . . ?
C3 C2 C20 116.22(18) . . ?
S2 C43 H43 123.6 . . ?
C42 C43 S2 112.9(2) . . ?
C42 C43 H43 123.6 . . ?
C42 C43 H43A 130.8 . . ?
C42 C43 C41* 98.4(9) . . ?
C41* C43 H43A 130.8 . . ?
F1 C21 C20 119.79(19) . . ?
F1 C21 C22 118.15(19) . . ?
C22 C21 C20 122.1(2) . . ?
F4 C24 C23 120.67(19) . . ?
F4 C24 C25 120.3(2) . . ?
C23 C24 C25 118.99(19) . . ?
C4 C3 C30 122.71(19) . . ?
C4 C3 C2 120.33(18) . . ?
C2 C3 C30 116.85(17) . . ?
C11 C12 H12 123.8 . . ?
C13 C12 C11 112.3(2) . . ?
C13 C12 H12 123.8 . . ?
Sn1 C5 H5A 109.5 . . ?
Sn1 C5 H5B 109.5 . . ?
Sn1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F9 C34 C35 120.69(19) . . ?
F9 C34 C33 120.03(19) . . ?
C35 C34 C33 119.3(2) . . ?
Sn1 C6 H6A 109.5 . . ?
Sn1 C6 H6B 109.5 . . ?
Sn1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F5 C25 C20 119.09(18) . . ?
F5 C25 C24 118.55(19) . . ?
C24 C25 C20 122.36(19) . . ?
S1 C13 H13 124.0 . . ?
C12 C13 S1 111.9(2) . . ?
C12 C13 H13 124.0 . . ?
S2* C42 H42A 118.3 . . ?
C43 C42 S2* 123.3(5) . . ?
C43 C42 H42A 118.3 . . ?
C43 C42 H42 123.6 . . ?
C43 C42 C41 112.7(3) . . ?
C41 C42 H42 123.6 . . ?
C40 C41 C42 111.5(4) . . ?
C40 C41 H41 124.2 . . ?
C42 C41 H41 124.2 . . ?
C40 C41* C43 110.6(19) . . ?
C40 C41* H41* 124.7 . . ?
C43 C41* H41* 124.7 . . ?

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
Sn1 C1 C10 S1 -175.15(11) . . . . ?
Sn1 C1 C10 C11 1.4(3) . . . . ?
Sn1 C1 C2 C20 177.2(2) . . . . ?
Sn1 C1 C2 C3 0.2(3) . . . . ?
Sn1 C4 C40 S2 -158.21(12) . . . . ?
Sn1 C4 C40 S2* 25.3(6) . . . . ?
Sn1 C4 C40 C41 20.2(4) . . . . ?
Sn1 C4 C40 C41* -150.9(17) . . . . ?
Sn1 C4 C3 C30 -174.52(16) . . . . ?
Sn1 C4 C3 C2 1.5(3) . . . . ?
S2 C40 C41 C42 -1.4(4) . . . . ?
S2 C43 C42 C41 -2.2(4) . . . . ?
S1 C10 C11 C12 0.8(3) . . . . ?
F6 C31 C30 C35 177.8(2) . . . . ?
F6 C31 C30 C3 -0.4(4) . . . . ?
F6 C31 C32 F7 0.2(4) . . . . ?
F6 C31 C32 C33 -179.2(2) . . . . ?
F3 C23 C22 F2 0.0(3) . . . . ?
F3 C23 C22 C21 179.6(2) . . . . ?
F3 C23 C24 F4 1.3(3) . . . . ?
F3 C23 C24 C25 -179.4(2) . . . . ?
F10 C35 C34 F9 0.8(3) . . . . ?
F10 C35 C34 C33 -179.98(19) . . . . ?
F4 C24 C25 F5 -1.4(3) . . . . ?
F4 C24 C25 C20 178.4(2) . . . . ?
F2 C22 C21 F1 0.4(3) . . . . ?
F2 C22 C21 C20 -179.9(2) . . . . ?
F8 C33 C32 F7 0.3(3) . . . . ?
F8 C33 C32 C31 179.7(2) . . . . ?
F8 C33 C34 F9 -0.4(3) . . . . ?
F8 C33 C34 C35 -179.6(2) . . . . ?
C1 C10 C11 C12 -176.3(2) . . . . ?
C1 C2 C3 C30 175.0(2) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
S2* C40 C41* C43 4(2) . . . . ?
C31 C30 C35 F10 -178.72(19) . . . . ?
C31 C30 C35 C34 1.4(3) . . . . ?
C31 C30 C3 C4 -110.0(3) . . . . ?
C31 C30 C3 C2 73.8(3) . . . . ?
C30 C31 C32 F7 179.4(2) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C30 C35 C34 F9 -179.3(2) . . . . ?
C30 C35 C34 C33 -0.1(3) . . . . ?
C4 C40 C41 C42 180.0(3) . . . . ?
C4 C40 C41* C43 -178.9(6) . . . . ?
C10 S1 C13 C12 0.9(2) . . . . ?
C10 C1 C2 C20 2.7(4) . . . . ?
C10 C1 C2 C3 -174.4(2) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C35 C30 C3 C4 71.8(3) . . . . ?
C35 C30 C3 C2 -104.3(2) . . . . ?
C20 C2 C3 C30 -2.2(3) . . . . ?
C20 C2 C3 C4 -178.5(2) . . . . ?
C11 C12 C13 S1 -0.6(3) . . . . ?
C40 S2 C43 C42 1.2(2) . . . . ?
C40 S2* C42 C43 -5.8(10) . . . . ?
C40 C4 C3 C30 4.9(4) . . . . ?
C40 C4 C3 C2 -179.0(2) . . . . ?
C32 C31 C30 C35 -1.3(3) . . . . ?
C32 C31 C30 C3 -179.6(2) . . . . ?
C32 C33 C34 F9 178.0(2) . . . . ?
C32 C33 C34 C35 -1.3(3) . . . . ?
C23 C22 C21 F1 -179.2(2) . . . . ?
C23 C22 C21 C20 0.6(4) . . . . ?
C23 C24 C25 F5 179.35(19) . . . . ?
C23 C24 C25 C20 -0.9(3) . . . . ?
C22 C23 C24 F4 -178.2(2) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C2 C1 C10 S1 -1.5(4) . . . . ?
C2 C1 C10 C11 175.1(3) . . . . ?
C2 C20 C21 F1 -1.3(3) . . . . ?
C2 C20 C21 C22 179.0(2) . . . . ?
C2 C20 C25 F5 0.9(3) . . . . ?
C2 C20 C25 C24 -178.9(2) . . . . ?
C43 S2 C40 C4 178.8(2) . . . . ?
C43 S2 C40 C41 0.2(3) . . . . ?
C43 C42 C41 C40 2.4(5) . . . . ?
C21 C20 C2 C1 80.4(3) . . . . ?
C21 C20 C2 C3 -102.4(3) . . . . ?
C21 C20 C25 F5 -179.71(18) . . . . ?
C21 C20 C25 C24 0.5(3) . . . . ?
C24 C23 C22 F2 179.5(2) . . . . ?
C24 C23 C22 C21 -0.9(4) . . . . ?
C3 C30 C35 F10 -0.4(3) . . . . ?
C3 C30 C35 C34 179.6(2) . . . . ?
C3 C4 C40 S2 22.5(3) . . . . ?
C3 C4 C40 S2* -154.1(6) . . . . ?
C3 C4 C40 C41 -159.2(3) . . . . ?
C3 C4 C40 C41* 29.7(17) . . . . ?
C34 C33 C32 F7 -178.0(2) . . . . ?
C34 C33 C32 C31 1.3(3) . . . . ?
C25 C20 C2 C1 -100.3(3) . . . . ?
C25 C20 C2 C3 76.9(3) . . . . ?
C25 C20 C21 F1 179.40(19) . . . . ?
C25 C20 C21 C22 -0.3(3) . . . . ?
C13 S1 C10 C1 176.1(2) . . . . ?
C13 S1 C10 C11 -0.92(19) . . . . ?
C42 S2* C40 C4 -177.1(4) . . . . ?
C42 S2* C40 C41* -0.2(17) . . . . ?
C42 C43 C41* C40 -7(2) . . . . ?
C41* C43 C42 S2* 8.0(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ramirezi181130_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1998829'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;University of Bremen
Germany
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C28 H20 F6 S2 Sn'
_chemical_formula_moiety         'C28 H20 F6 S2 Sn'
_chemical_formula_weight         653.25
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   11.5212(4)
_cell_length_b                   12.1354(5)
_cell_length_c                   9.7135(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.1760(10)
_cell_angle_gamma                90
_cell_volume                     1316.73(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    9108
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.34
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5851
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1514 before and 0.0834 after correction.
The Ratio of minimum to maximum transmission is 0.7846.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_type            'CMOS area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            13206
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_theta_min         2.478
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3282
_reflns_number_gt                2953
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.6/2017-03-27'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+(0.0161P)²+1.0357P] 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_number_reflns         3282
_refine_ls_number_parameters     197
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0517
_refine_ls_wR_factor_gt          0.0496
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_audit_creation_date             2020-02-19
_exptl_crystal_colour_primary    yellow
_diffrn_source_power             0.05
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-F3A \\sim C26-F2 \\sim C26-F1 \\sim C26-F1A \\sim C26-F2A \\sim C26-F3
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F2, F1, F3, C26, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3A, F1A, F2A, C26, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F3A)=Sof(F2A)=Sof(F1A)=1-FVAR(1)
 Sof(F2)=Sof(F3)=Sof(F1)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C21(H21), C22(H22), C24(H24), C25(H25)
5.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;

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 0.500000 0.76808(2) 0.750000 0.01509(6) Uani 1 2 d S T P . .
S1 S 0.13157(5) 0.56421(4) 0.62116(6) 0.02847(12) Uani 1 1 d . . . . .
C1 C 0.37282(16) 0.63637(14) 0.72444(18) 0.0152(4) Uani 1 1 d . . . . .
C2 C 0.43283(16) 0.53894(14) 0.73542(17) 0.0144(3) Uani 1 1 d . . . . .
C3 C 0.52375(18) 0.86893(16) 0.9340(2) 0.0236(4) Uani 1 1 d . . . . .
H3A H 0.455036 0.918539 0.923764 0.035 Uiso 1 1 calc R U . . .
H3B H 0.597110 0.912477 0.945230 0.035 Uiso 1 1 calc R U . . .
H3C H 0.530039 0.822229 1.017845 0.035 Uiso 1 1 calc R U . . .
C10 C 0.24584(17) 0.65952(15) 0.68184(18) 0.0169(4) Uani 1 1 d . . . . .
C11 C 0.19674(17) 0.76354(16) 0.6708(2) 0.0207(4) Uani 1 1 d . . . . .
H11 H 0.243315 0.827963 0.699197 0.025 Uiso 1 1 calc R U . . .
C12 C 0.07186(18) 0.76684(18) 0.6142(2) 0.0274(4) Uani 1 1 d . . . . .
H12 H 0.025999 0.832771 0.600513 0.033 Uiso 1 1 calc R U . . .
C13 C 0.02496(19) 0.66538(18) 0.5816(3) 0.0330(5) Uani 1 1 d . . . . .
H13 H -0.057582 0.651733 0.541319 0.040 Uiso 1 1 calc R U . . .
C20 C 0.37036(16) 0.43004(14) 0.71939(18) 0.0155(4) Uani 1 1 d . . . . .
C21 C 0.31273(17) 0.39424(15) 0.82204(19) 0.0195(4) Uani 1 1 d . . . . .
H21 H 0.312076 0.440193 0.901026 0.023 Uiso 1 1 calc R U . . .
C22 C 0.25633(18) 0.29235(16) 0.8102(2) 0.0219(4) Uani 1 1 d . . . . .
H22 H 0.217791 0.268524 0.880943 0.026 Uiso 1 1 calc R U . . .
C23 C 0.25663(16) 0.22560(15) 0.6944(2) 0.0198(4) Uani 1 1 d . . . . .
C24 C 0.31036(17) 0.26128(15) 0.5897(2) 0.0207(4) Uani 1 1 d . . . . .
H24 H 0.308121 0.216297 0.509009 0.025 Uiso 1 1 calc R U . . .
C25 C 0.36738(17) 0.36250(15) 0.60239(19) 0.0183(4) Uani 1 1 d . . . . .
H25 H 0.404878 0.386224 0.530654 0.022 Uiso 1 1 calc R U . . .
C26 C 0.20526(19) 0.11194(17) 0.6870(2) 0.0308(5) Uani 1 1 d D . . . .
F2 F 0.2764(9) 0.0398(6) 0.7618(11) 0.065(3) Uani 0.58(2) 1 d D . P A 1
F3 F 0.1809(6) 0.0727(6) 0.5500(6) 0.0422(13) Uani 0.58(2) 1 d D . P A 1
F1 F 0.1011(5) 0.1109(6) 0.7171(13) 0.0597(19) Uani 0.58(2) 1 d D . P A 1
F3A F 0.1458(19) 0.0769(9) 0.5700(14) 0.078(4) Uani 0.42(2) 1 d D . P A 2
F2A F 0.2932(9) 0.0389(9) 0.7337(15) 0.049(2) Uani 0.42(2) 1 d D . P A 2
F1A F 0.143(2) 0.0915(8) 0.788(2) 0.081(4) Uani 0.42(2) 1 d D . P A 2


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 C1 2.1412(17) . ?
Sn1 C1 2.1413(17) 2_656 ?
Sn1 C3 2.1281(18) 2_656 ?
Sn1 C3 2.1281(18) . ?
S1 C10 1.7430(19) . ?
S1 C13 1.713(2) . ?
C1 C2 1.361(2) . ?
C1 C10 1.447(3) . ?
C2 C2 1.504(4) 2_656 ?
C2 C20 1.495(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C10 C11 1.377(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.410(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.351(3) . ?
C13 H13 0.9500 . ?
C20 C21 1.396(3) . ?
C20 C25 1.395(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 C24 1.384(3) . ?
C23 C26 1.496(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C26 F2 1.294(6) . ?
C26 F3 1.376(5) . ?
C26 F1 1.303(5) . ?
C26 F3A 1.249(8) . ?
C26 F2A 1.339(8) . ?
C26 F1A 1.368(7) . ?

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 C1 83.43(10) . 2_656 ?
C3 Sn1 C1 112.85(7) . 2_656 ?
C3 Sn1 C1 112.85(7) 2_656 . ?
C3 Sn1 C1 118.05(7) 2_656 2_656 ?
C3 Sn1 C1 118.05(7) . . ?
C3 Sn1 C3 109.78(11) 2_656 . ?
C13 S1 C10 92.35(10) . . ?
C2 C1 Sn1 108.63(13) . . ?
C2 C1 C10 130.53(16) . . ?
C10 C1 Sn1 120.23(12) . . ?
C1 C2 C2 119.64(10) . 2_656 ?
C1 C2 C20 122.53(16) . . ?
C20 C2 C2 117.83(10) . 2_656 ?
Sn1 C3 H3A 109.5 . . ?
Sn1 C3 H3B 109.5 . . ?
Sn1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C10 S1 126.50(14) . . ?
C11 C10 S1 108.68(14) . . ?
C11 C10 C1 124.58(17) . . ?
C10 C11 H11 122.7 . . ?
C10 C11 C12 114.65(18) . . ?
C12 C11 H11 122.7 . . ?
C11 C12 H12 123.9 . . ?
C13 C12 C11 112.16(19) . . ?
C13 C12 H12 123.9 . . ?
S1 C13 H13 123.9 . . ?
C12 C13 S1 112.15(16) . . ?
C12 C13 H13 123.9 . . ?
C21 C20 C2 120.13(16) . . ?
C25 C20 C2 121.31(16) . . ?
C25 C20 C21 118.56(16) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.85(17) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.57(18) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C26 119.89(18) . . ?
C24 C23 C22 120.27(17) . . ?
C24 C23 C26 119.75(18) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.00(17) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.71(17) . . ?
C24 C25 H25 119.6 . . ?
F2 C26 C23 114.1(4) . . ?
F2 C26 F3 105.1(6) . . ?
F2 C26 F1 111.0(5) . . ?
F3 C26 C23 110.5(4) . . ?
F1 C26 C23 111.9(3) . . ?
F1 C26 F3 103.5(5) . . ?
F3A C26 C23 118.7(6) . . ?
F3A C26 F2A 106.5(9) . . ?
F3A C26 F1A 108.9(6) . . ?
F2A C26 C23 109.6(6) . . ?
F2A C26 F1A 97.0(10) . . ?
F1A C26 C23 113.7(4) . . ?

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
Sn1 C1 C2 C2 1.3(2) . . . 2_656 ?
Sn1 C1 C2 C20 -178.60(13) . . . . ?
Sn1 C1 C10 S1 165.95(10) . . . . ?
Sn1 C1 C10 C11 -7.8(2) . . . . ?
S1 C10 C11 C12 -0.7(2) . . . . ?
C1 C2 C20 C21 -68.7(2) . . . . ?
C1 C2 C20 C25 110.9(2) . . . . ?
C1 C10 C11 C12 174.07(17) . . . . ?
C2 C1 C10 S1 -4.0(3) . . . . ?
C2 C1 C10 C11 -177.76(18) . . . . ?
C2 C2 C20 C21 111.4(2) 2_656 . . . ?
C2 C2 C20 C25 -69.0(2) 2_656 . . . ?
C2 C20 C21 C22 -178.71(17) . . . . ?
C2 C20 C25 C24 179.26(17) . . . . ?
C10 S1 C13 C12 -0.94(19) . . . . ?
C10 C1 C2 C2 172.14(19) . . . 2_656 ?
C10 C1 C2 C20 -7.8(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 S1 0.7(3) . . . . ?
C13 S1 C10 C1 -173.71(17) . . . . ?
C13 S1 C10 C11 0.89(15) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C20 C25 C24 -1.2(3) . . . . ?
C21 C22 C23 C24 -1.5(3) . . . . ?
C21 C22 C23 C26 174.82(18) . . . . ?
C22 C23 C24 C25 2.0(3) . . . . ?
C22 C23 C26 F2 -80.1(7) . . . . ?
C22 C23 C26 F3 161.8(4) . . . . ?
C22 C23 C26 F1 47.1(6) . . . . ?
C22 C23 C26 F3A 140.6(13) . . . . ?
C22 C23 C26 F2A -96.8(7) . . . . ?
C22 C23 C26 F1A 10.5(13) . . . . ?
C23 C24 C25 C20 -0.7(3) . . . . ?
C24 C23 C26 F2 96.2(7) . . . . ?
C24 C23 C26 F3 -21.9(4) . . . . ?
C24 C23 C26 F1 -136.6(6) . . . . ?
C24 C23 C26 F3A -43.1(13) . . . . ?
C24 C23 C26 F2A 79.6(7) . . . . ?
C24 C23 C26 F1A -173.2(13) . . . . ?
C25 C20 C21 C22 1.7(3) . . . . ?
C26 C23 C24 C25 -174.27(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ramirezi190812_0m
_database_code_depnum_ccdc_archive 'CCDC 1998830'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;University of Bremen
Germany
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C38 H44 Br2 N2 S2 Sn'
_chemical_formula_moiety         'C38 H44 Br2 N2 S2 Sn'
_chemical_formula_weight         871.38
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 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+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.204(3)
_cell_length_b                   9.6686(13)
_cell_length_c                   22.537(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.803(13)
_cell_angle_gamma                90
_cell_volume                     3656.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.33
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    3.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5506
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1205 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.7384.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CMOS
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.42
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            33375
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_theta_min         2.323
_diffrn_reflns_theta_max         28.389
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4575
_reflns_number_gt                3752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_cell_refinement       'SAINT V8.40A Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.40A Bruker-AXS, Madison WI'
_computing_structure_solution    'SHELXT 2014/5 Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+(0.0130P)²+6.7911P] 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_number_reflns         4575
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0457
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_audit_creation_date             2020-02-18
_exptl_crystal_colour_primary    yellow
_diffrn_source_power             0.05
_diffrn_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C30(H30A,H30B), C28(H28A,H28B), C27(H27A,H27B),
 C26(H26A,H26B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C25(H25), C24(H24), C12(H12)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;

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 0.500000 0.34856(2) 0.250000 0.01395(6) Uani 1 2 d S T P . .
Br1 Br 0.28063(2) 0.52603(3) 0.35405(2) 0.02428(7) Uani 1 1 d . . . . .
S1 S 0.32343(3) 0.09701(6) 0.32114(3) 0.01892(12) Uani 1 1 d . . . . .
N1 N 0.37476(10) 0.34343(19) 0.31744(8) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.47134(12) 0.0570(2) 0.26650(10) 0.0162(4) Uani 1 1 d . . . . .
C3 C 0.44198(13) -0.0793(2) 0.28175(11) 0.0194(5) Uani 1 1 d . . . . .
H3A H 0.388149 -0.094873 0.250723 0.023 Uiso 1 1 calc R U . . .
H3B H 0.439705 -0.072693 0.323958 0.023 Uiso 1 1 calc R U . . .
C10 C 0.38795(12) 0.2128(2) 0.30662(9) 0.0152(4) Uani 1 1 d . . . . .
C22 C 0.64748(13) 0.5182(2) 0.44014(11) 0.0228(5) Uani 1 1 d . . . . .
H22 H 0.648583 0.508850 0.481552 0.027 Uiso 1 1 calc R U . . .
C21 C 0.58880(12) 0.4503(2) 0.38935(11) 0.0202(5) Uani 1 1 d . . . . .
H21 H 0.551086 0.396679 0.397164 0.024 Uiso 1 1 calc R U . . .
C1 C 0.44705(12) 0.1813(2) 0.28083(10) 0.0162(4) Uani 1 1 d . . . . .
C4 C 0.49301(14) -0.2036(2) 0.28107(10) 0.0221(5) Uani 1 1 d . . . . .
H4A H 0.543643 -0.199132 0.317593 0.026 Uiso 1 1 calc R U . . .
H4B H 0.466236 -0.288263 0.284339 0.026 Uiso 1 1 calc R U . . .
C25 C 0.64343(12) 0.5430(2) 0.31679(11) 0.0177(4) Uani 1 1 d . . . . .
H25 H 0.643100 0.551478 0.275584 0.021 Uiso 1 1 calc R U . . .
C24 C 0.70111(12) 0.6112(2) 0.36772(11) 0.0202(5) Uani 1 1 d . . . . .
H24 H 0.738414 0.665924 0.359920 0.024 Uiso 1 1 calc R U . . .
C20 C 0.58594(12) 0.4619(2) 0.32668(10) 0.0153(4) Uani 1 1 d . . . . .
C23 C 0.70447(12) 0.5996(2) 0.43010(11) 0.0203(5) Uani 1 1 d . . . . .
C31 C 1.03196(15) 0.1889(3) 0.54431(13) 0.0358(6) Uani 1 1 d . . . . .
H31A H 1.049289 0.127057 0.519013 0.054 Uiso 1 1 calc R U . . .
H31B H 1.014121 0.136321 0.572324 0.054 Uiso 1 1 calc R U . . .
H31C H 1.075486 0.247348 0.569580 0.054 Uiso 1 1 calc R U . . .
C12 C 0.27694(12) 0.2308(3) 0.34181(10) 0.0210(5) Uani 1 1 d . . . . .
H12 H 0.234054 0.222796 0.354303 0.025 Uiso 1 1 calc R U . . .
C30 C 0.96374(14) 0.2778(3) 0.49992(12) 0.0290(6) Uani 1 1 d . . . . .
H30A H 0.920116 0.218088 0.474333 0.035 Uiso 1 1 calc R U . . .
H30B H 0.981553 0.327952 0.470668 0.035 Uiso 1 1 calc R U . . .
C28 C 0.86818(13) 0.4754(3) 0.49337(11) 0.0225(5) Uani 1 1 d . . . . .
H28A H 0.826443 0.419258 0.462772 0.027 Uiso 1 1 calc R U . . .
H28B H 0.889915 0.533736 0.469130 0.027 Uiso 1 1 calc R U . . .
C27 C 0.83158(13) 0.5670(3) 0.52950(11) 0.0268(5) Uani 1 1 d . . . . .
H27A H 0.873769 0.618346 0.562221 0.032 Uiso 1 1 calc R U . . .
H27B H 0.806330 0.508802 0.551181 0.032 Uiso 1 1 calc R U . . .
C26 C 0.76984(13) 0.6695(3) 0.48609(12) 0.0281(5) Uani 1 1 d . . . . .
H26A H 0.746020 0.718960 0.511603 0.034 Uiso 1 1 calc R U . . .
H26B H 0.796573 0.736651 0.469436 0.034 Uiso 1 1 calc R U . . .
C11 C 0.31286(12) 0.3505(2) 0.33701(10) 0.0172(4) Uani 1 1 d . . . . .
C29 C 0.93362(14) 0.3806(3) 0.53649(11) 0.0255(5) Uani 1 1 d . . . . .
H29A H 0.913691 0.329767 0.564263 0.031 Uiso 1 1 calc R U . . .
H29B H 0.978027 0.436761 0.563740 0.031 Uiso 1 1 calc R U . . .


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 C1 2.133(2) 2_655 ?
Sn1 C1 2.133(2) . ?
Sn1 C20 2.131(2) 2_655 ?
Sn1 C20 2.131(2) . ?
Br1 C11 1.883(2) . ?
S1 C10 1.743(2) . ?
S1 C12 1.706(2) . ?
N1 C10 1.326(3) . ?
N1 C11 1.362(3) . ?
C2 C2 1.498(4) 2_655 ?
C2 C3 1.510(3) . ?
C2 C1 1.362(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.523(3) . ?
C10 C1 1.440(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.391(3) . ?
C22 C23 1.389(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.398(3) . ?
C4 C4 1.517(4) 2_655 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C24 1.386(3) . ?
C25 C20 1.393(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(3) . ?
C23 C26 1.517(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C30 1.522(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.354(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.523(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.521(3) . ?
C28 C29 1.519(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.533(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?

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 C1 81.34(11) . 2_655 ?
C20 Sn1 C1 111.84(8) . 2_655 ?
C20 Sn1 C1 114.11(8) . . ?
C20 Sn1 C1 111.84(8) 2_655 . ?
C20 Sn1 C1 114.10(8) 2_655 2_655 ?
C20 Sn1 C20 118.08(11) . 2_655 ?
C12 S1 C10 90.35(11) . . ?
C10 N1 C11 109.80(18) . . ?
C2 C2 C3 119.28(11) 2_655 . ?
C1 C2 C2 118.07(12) . 2_655 ?
C1 C2 C3 122.64(18) . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 C4 114.52(18) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
N1 C10 S1 113.21(15) . . ?
N1 C10 C1 119.51(18) . . ?
C1 C10 S1 127.12(17) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C23 C22 C21 121.1(2) . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.7(2) . . ?
C20 C21 H21 119.7 . . ?
C2 C1 Sn1 111.26(14) . . ?
C2 C1 C10 130.1(2) . . ?
C10 C1 Sn1 118.30(15) . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C4 C4 C3 109.30(16) 2_655 . ?
C4 C4 H4A 109.8 2_655 . ?
C4 C4 H4B 109.8 2_655 . ?
H4A C4 H4B 108.3 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C20 120.7(2) . . ?
C20 C25 H25 119.7 . . ?
C25 C24 H24 119.3 . . ?
C25 C24 C23 121.5(2) . . ?
C23 C24 H24 119.3 . . ?
C21 C20 Sn1 120.43(15) . . ?
C25 C20 Sn1 121.38(16) . . ?
C25 C20 C21 118.1(2) . . ?
C22 C23 C26 120.8(2) . . ?
C24 C23 C22 117.9(2) . . ?
C24 C23 C26 121.3(2) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
S1 C12 H12 125.7 . . ?
C11 C12 S1 108.67(15) . . ?
C11 C12 H12 125.7 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C31 C30 C29 112.7(2) . . ?
H30A C30 H30B 107.8 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H28A C28 H28B 107.6 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C29 C28 C27 114.00(19) . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C28 C27 C26 113.57(19) . . ?
H27A C27 H27B 107.7 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C23 C26 C27 112.8(2) . . ?
C23 C26 H26A 109.0 . . ?
C23 C26 H26B 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N1 C11 Br1 118.27(16) . . ?
C12 C11 Br1 123.76(16) . . ?
C12 C11 N1 118.0(2) . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C28 C29 C30 113.91(19) . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?

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
S1 C10 C1 Sn1 167.29(11) . . . . ?
S1 C10 C1 C2 -5.7(3) . . . . ?
S1 C12 C11 Br1 179.09(11) . . . . ?
S1 C12 C11 N1 0.5(2) . . . . ?
N1 C10 C1 Sn1 -7.7(3) . . . . ?
N1 C10 C1 C2 179.3(2) . . . . ?
C2 C2 C3 C4 18.4(3) 2_655 . . . ?
C2 C2 C1 Sn1 0.3(3) 2_655 . . . ?
C2 C2 C1 C10 173.7(2) 2_655 . . . ?
C2 C3 C4 C4 -50.3(3) . . . 2_655 ?
C3 C2 C1 Sn1 -178.83(15) . . . . ?
C3 C2 C1 C10 -5.4(4) . . . . ?
C10 S1 C12 C11 -0.52(17) . . . . ?
C10 N1 C11 Br1 -178.82(14) . . . . ?
C10 N1 C11 C12 -0.1(3) . . . . ?
C22 C21 C20 Sn1 176.49(17) . . . . ?
C22 C21 C20 C25 0.1(3) . . . . ?
C22 C23 C26 C27 70.9(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C21 C22 C23 C26 -178.0(2) . . . . ?
C1 C2 C3 C4 -162.5(2) . . . . ?
C25 C24 C23 C22 -0.6(3) . . . . ?
C25 C24 C23 C26 177.4(2) . . . . ?
C24 C25 C20 Sn1 -177.09(15) . . . . ?
C24 C25 C20 C21 -0.7(3) . . . . ?
C24 C23 C26 C27 -107.1(3) . . . . ?
C20 C25 C24 C23 1.0(3) . . . . ?
C23 C22 C21 C20 0.3(3) . . . . ?
C31 C30 C29 C28 177.2(2) . . . . ?
C12 S1 C10 N1 0.48(17) . . . . ?
C12 S1 C10 C1 -174.81(19) . . . . ?
C28 C27 C26 C23 54.2(3) . . . . ?
C27 C28 C29 C30 173.5(2) . . . . ?
C11 N1 C10 S1 -0.3(2) . . . . ?
C11 N1 C10 C1 175.41(18) . . . . ?
C29 C28 C27 C26 175.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ramirezi191015_0m
_database_code_depnum_ccdc_archive 'CCDC 1998831'
loop_
_audit_author_name
_audit_author_address
'Enno Lork'
;University of Bremen
Germany
;
_audit_update_record             
;
2020-04-23 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C30 H18 F12 S2 Sn'
_chemical_formula_moiety         'C30 H18 F12 S2 Sn'
_chemical_formula_weight         789.25
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                   9.5906(5)
_cell_length_b                   19.6935(10)
_cell_length_c                   16.2093(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.607(2)
_cell_angle_gamma                90
_cell_volume                     3046.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.34
_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 700'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CMOS
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_detector_area_resol_mean 10.42
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            51010
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_theta_min         2.068
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7597
_reflns_number_gt                6447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_cell_refinement       'SAINT V8.40A Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.40A Bruker-AXS, Madison WI'
_computing_structure_solution    'SHELXT 2014/5 Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+(0.0425P)²+4.4347P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7597
_refine_ls_number_parameters     464
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_audit_creation_date             2020-02-18
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_diffrn_source_power             0.05
_diffrn_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1A-F3A \\sim F1A-F2A \\sim F3A-F2A \\sim F3-F1 \\sim F3-F2 \\sim F1-F2
 with sigma of 0.04
 F4-F6 \\sim F4-F5 \\sim F6-F5 \\sim F5A-F4A \\sim F6A-F4A
 with sigma of 0.04
 C27-F4 \\sim C27-F6 \\sim C27-F5 \\sim C27-F5A \\sim C27-F6A \\sim C27-F4A
 with sigma of 0.02
 C26-F1A \\sim C26-F3A \\sim C26-F2A \\sim C26-F3 \\sim C26-F1 \\sim C26-F2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F4 \\sim F4A \\sim F5 \\sim F5A \\sim F6 \\sim F6A \\sim F1 \\sim F1A \\sim F2A
\\sim F2 \\sim F3 \\sim F3A: within 1.7A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 1.7A
4. Others
 Sof(F1)=Sof(F2)=Sof(F3)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C21(H21), C23(H23), C25(H25), C31(H31),
 C33(H33), C35(H35), C41(H41), C42(H42), C43(H43)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;

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 0.70051(2) 0.52544(2) 0.73528(2) 0.02184(6) Uani 1 1 d . . . . .
S1 S 1.11924(7) 0.65268(3) 0.69117(4) 0.02477(13) Uani 1 1 d . . . . .
S2 S 0.32720(7) 0.56560(4) 0.51767(5) 0.03282(16) Uani 1 1 d . . . . .
F7 F 0.6054(2) 0.66945(10) 0.29684(10) 0.0482(5) Uani 1 1 d . . . . .
F8 F 0.6051(2) 0.77860(10) 0.29952(11) 0.0488(5) Uani 1 1 d . . . . .
F9 F 0.41365(19) 0.72520(9) 0.27325(10) 0.0389(4) Uani 1 1 d . . . . .
F10 F 0.4252(2) 0.86968(9) 0.61478(12) 0.0442(4) Uani 1 1 d . . . . .
F11 F 0.24066(19) 0.80791(10) 0.60818(12) 0.0433(4) Uani 1 1 d . . . . .
F12 F 0.2753(3) 0.87276(11) 0.50609(12) 0.0616(7) Uani 1 1 d . . . . .
C1 C 0.8444(3) 0.60048(12) 0.69792(15) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.7758(3) 0.63860(11) 0.63747(14) 0.0197(5) Uani 1 1 d . . . . .
C3 C 0.6266(3) 0.62322(12) 0.60796(14) 0.0193(5) Uani 1 1 d . . . . .
C4 C 0.5608(3) 0.56895(12) 0.63806(15) 0.0217(5) Uani 1 1 d . . . . .
C5 C 0.6350(4) 0.54239(16) 0.85559(18) 0.0391(7) Uani 1 1 d . . . . .
H5A H 0.705383 0.524054 0.897609 0.059 Uiso 1 1 calc R U . . .
H5B H 0.545089 0.519656 0.859883 0.059 Uiso 1 1 calc R U . . .
H5C H 0.624375 0.591258 0.864545 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7644(4) 0.42408(14) 0.7157(2) 0.0377(7) Uani 1 1 d . . . . .
H6A H 0.698591 0.402662 0.673508 0.057 Uiso 1 1 calc R U . . .
H6B H 0.765778 0.398580 0.767712 0.057 Uiso 1 1 calc R U . . .
H6C H 0.858492 0.424153 0.696903 0.057 Uiso 1 1 calc R U . . .
C10 C 0.9897(3) 0.60401(12) 0.73139(15) 0.0231(5) Uani 1 1 d . . . . .
C11 C 1.0492(3) 0.56733(13) 0.79883(16) 0.0273(5) Uani 1 1 d . . . . .
H11 H 0.996935 0.537538 0.830137 0.033 Uiso 1 1 calc R U . . .
C12 C 1.1941(3) 0.57823(14) 0.81672(17) 0.0293(6) Uani 1 1 d . . . . .
H12 H 1.249394 0.556847 0.861144 0.035 Uiso 1 1 calc R U . . .
C13 C 1.2461(3) 0.62263(13) 0.76355(16) 0.0275(5) Uani 1 1 d . . . . .
H13 H 1.341846 0.635543 0.766187 0.033 Uiso 1 1 calc R U . . .
C20 C 0.8405(3) 0.69615(12) 0.59465(15) 0.0197(5) Uani 1 1 d . . . . .
C21 C 0.9023(3) 0.68437(12) 0.52184(15) 0.0219(5) Uani 1 1 d . . . . .
H21 H 0.912708 0.639126 0.503064 0.026 Uiso 1 1 calc R U . . .
C22 C 0.9489(3) 0.73821(13) 0.47626(16) 0.0239(5) Uani 1 1 d . . . . .
C23 C 0.9367(3) 0.80438(13) 0.50337(16) 0.0262(5) Uani 1 1 d . . . . .
H23 H 0.967723 0.841219 0.472007 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8788(3) 0.81593(12) 0.57682(16) 0.0255(5) Uani 1 1 d . . . . .
C25 C 0.8303(3) 0.76269(12) 0.62277(15) 0.0228(5) Uani 1 1 d . . . . .
H25 H 0.790457 0.771664 0.673049 0.027 Uiso 1 1 calc R U . . .
C26 C 1.0093(3) 0.72428(15) 0.39639(19) 0.0374(7) Uani 1 1 d D . . . .
C27 C 0.8628(4) 0.88771(14) 0.60638(19) 0.0383(7) Uani 1 1 d D . . . .
C30 C 0.5560(3) 0.67298(12) 0.54758(14) 0.0190(4) Uani 1 1 d . . . . .
C31 C 0.5739(3) 0.67194(12) 0.46291(14) 0.0204(5) Uani 1 1 d . . . . .
H31 H 0.625982 0.636428 0.440772 0.024 Uiso 1 1 calc R U . . .
C32 C 0.5156(3) 0.72270(12) 0.41147(14) 0.0218(5) Uani 1 1 d . . . . .
C33 C 0.4379(3) 0.77509(13) 0.44207(15) 0.0248(5) Uani 1 1 d . . . . .
H33 H 0.398669 0.809815 0.406308 0.030 Uiso 1 1 calc R U . . .
C34 C 0.4189(3) 0.77557(13) 0.52551(15) 0.0247(5) Uani 1 1 d . . . . .
C35 C 0.4772(3) 0.72479(12) 0.57805(15) 0.0220(5) Uani 1 1 d . . . . .
H35 H 0.462944 0.725657 0.635217 0.026 Uiso 1 1 calc R U . . .
C36 C 0.5358(3) 0.72324(13) 0.32092(16) 0.0281(6) Uani 1 1 d . . . . .
C37 C 0.3401(3) 0.83160(15) 0.56276(17) 0.0349(7) Uani 1 1 d . . . . .
C40 C 0.4227(3) 0.54304(13) 0.61042(16) 0.0241(5) Uani 1 1 d . . . . .
C41 C 0.3485(3) 0.49517(13) 0.65074(18) 0.0289(6) Uani 1 1 d . . . . .
H41 H 0.382204 0.475611 0.702453 0.035 Uiso 1 1 calc R U . . .
C42 C 0.2173(3) 0.47801(14) 0.6075(2) 0.0366(7) Uani 1 1 d . . . . .
H42 H 0.153234 0.446783 0.627762 0.044 Uiso 1 1 calc R U . . .
C43 C 0.1936(3) 0.51105(17) 0.5344(2) 0.0388(7) Uani 1 1 d . . . . .
H43 H 0.112339 0.504762 0.496693 0.047 Uiso 1 1 calc R U . . .
F1A F 0.9281(5) 0.7544(3) 0.3314(2) 0.0770(14) Uani 0.627(5) 1 d D U P A 1
F2A F 1.1304(5) 0.7492(4) 0.3890(3) 0.0758(17) Uani 0.627(5) 1 d D U P A 1
F3A F 1.0066(8) 0.6604(2) 0.3737(3) 0.0795(17) Uani 0.627(5) 1 d D U P A 1
F4 F 0.903(3) 0.8946(13) 0.6843(7) 0.076(4) Uani 0.345(18) 1 d D U P B 1
F5 F 0.7250(11) 0.9055(7) 0.6019(13) 0.076(3) Uani 0.345(18) 1 d D U P B 1
F6 F 0.914(2) 0.9343(5) 0.5627(9) 0.071(3) Uani 0.345(18) 1 d D U P B 1
F1 F 0.9331(8) 0.6914(6) 0.3456(4) 0.073(2) Uani 0.373(5) 1 d D U P A 2
F2 F 1.0742(11) 0.7756(4) 0.3705(6) 0.071(2) Uani 0.373(5) 1 d D U P A 2
F3 F 1.1225(9) 0.6814(5) 0.4159(4) 0.077(2) Uani 0.373(5) 1 d D U P A 2
F4A F 0.8549(12) 0.8931(6) 0.6862(4) 0.064(2) Uani 0.655(18) 1 d D U P B 2
F5A F 0.7545(11) 0.9180(4) 0.5689(5) 0.080(2) Uani 0.655(18) 1 d D U P B 2
F6A F 0.9760(11) 0.9253(3) 0.5908(7) 0.078(2) Uani 0.655(18) 1 d D U P B 2


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 C1 2.149(2) . ?
Sn1 C4 2.145(2) . ?
Sn1 C5 2.133(3) . ?
Sn1 C6 2.121(3) . ?
S1 C10 1.745(3) . ?
S1 C13 1.711(3) . ?
S2 C40 1.740(3) . ?
S2 C43 1.714(3) . ?
F7 C36 1.331(3) . ?
F8 C36 1.340(3) . ?
F9 C36 1.339(3) . ?
F10 C37 1.344(4) . ?
F11 C37 1.344(4) . ?
F12 C37 1.333(3) . ?
C1 C2 1.353(3) . ?
C1 C10 1.447(4) . ?
C2 C3 1.495(3) . ?
C2 C20 1.495(3) . ?
C3 C4 1.356(3) . ?
C3 C30 1.499(3) . ?
C4 C40 1.449(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 C11 1.386(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.408(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.356(4) . ?
C13 H13 0.9500 . ?
C20 C21 1.391(3) . ?
C20 C25 1.394(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 C23 1.384(4) . ?
C22 C26 1.495(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(4) . ?
C24 C25 1.392(3) . ?
C24 C27 1.505(4) . ?
C25 H25 0.9500 . ?
C26 F1A 1.381(5) . ?
C26 F2A 1.277(5) . ?
C26 F3A 1.310(5) . ?
C26 F1 1.230(6) . ?
C26 F2 1.279(7) . ?
C26 F3 1.387(7) . ?
C27 F4 1.290(11) . ?
C27 F5 1.363(10) . ?
C27 F6 1.284(9) . ?
C27 F4A 1.308(7) . ?
C27 F5A 1.297(7) . ?
C27 F6A 1.358(6) . ?
C30 C31 1.400(3) . ?
C30 C35 1.389(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(3) . ?
C32 C33 1.392(3) . ?
C32 C36 1.499(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(3) . ?
C34 C35 1.395(3) . ?
C34 C37 1.498(4) . ?
C35 H35 0.9500 . ?
C40 C41 1.383(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.420(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.352(5) . ?
C43 H43 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
C4 Sn1 C1 83.72(9) . . ?
C5 Sn1 C1 113.88(11) . . ?
C5 Sn1 C4 112.98(11) . . ?
C6 Sn1 C1 113.70(11) . . ?
C6 Sn1 C4 115.79(11) . . ?
C6 Sn1 C5 113.53(12) . . ?
C13 S1 C10 92.18(13) . . ?
C43 S2 C40 92.39(15) . . ?
C2 C1 Sn1 107.78(18) . . ?
C2 C1 C10 128.9(2) . . ?
C10 C1 Sn1 123.29(17) . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 C20 124.2(2) . . ?
C3 C2 C20 115.6(2) . . ?
C2 C3 C30 115.7(2) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 C30 123.6(2) . . ?
C3 C4 Sn1 107.45(18) . . ?
C3 C4 C40 127.6(2) . . ?
C40 C4 Sn1 124.97(17) . . ?
Sn1 C5 H5A 109.5 . . ?
Sn1 C5 H5B 109.5 . . ?
Sn1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Sn1 C6 H6A 109.5 . . ?
Sn1 C6 H6B 109.5 . . ?
Sn1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C10 S1 125.51(18) . . ?
C11 C10 S1 109.2(2) . . ?
C11 C10 C1 125.3(2) . . ?
C10 C11 H11 123.1 . . ?
C10 C11 C12 113.9(2) . . ?
C12 C11 H11 123.1 . . ?
C11 C12 H12 123.7 . . ?
C13 C12 C11 112.6(2) . . ?
C13 C12 H12 123.7 . . ?
S1 C13 H13 123.9 . . ?
C12 C13 S1 112.2(2) . . ?
C12 C13 H13 123.9 . . ?
C21 C20 C2 119.9(2) . . ?
C21 C20 C25 118.9(2) . . ?
C25 C20 C2 121.0(2) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C26 119.5(2) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 C26 120.0(2) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(2) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 C25 121.4(2) . . ?
C23 C24 C27 119.4(2) . . ?
C25 C24 C27 119.2(2) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.7(2) . . ?
C24 C25 H25 120.2 . . ?
F1A C26 C22 110.2(3) . . ?
F2A C26 C22 116.3(3) . . ?
F2A C26 F1A 102.3(4) . . ?
F2A C26 F3A 109.6(5) . . ?
F3A C26 C22 114.9(3) . . ?
F3A C26 F1A 101.7(4) . . ?
F1 C26 C22 114.9(4) . . ?
F1 C26 F2 118.2(7) . . ?
F1 C26 F3 103.5(6) . . ?
F2 C26 C22 112.4(5) . . ?
F2 C26 F3 99.3(6) . . ?
F3 C26 C22 106.0(3) . . ?
F4 C27 C24 112.4(11) . . ?
F4 C27 F5 102.7(11) . . ?
F5 C27 C24 110.6(6) . . ?
F6 C27 C24 116.1(6) . . ?
F6 C27 F4 111.8(11) . . ?
F6 C27 F5 101.8(7) . . ?
F4A C27 C24 114.1(6) . . ?
F4A C27 F6A 105.3(6) . . ?
F5A C27 C24 112.6(4) . . ?
F5A C27 F4A 107.7(6) . . ?
F5A C27 F6A 106.2(5) . . ?
F6A C27 C24 110.2(4) . . ?
C31 C30 C3 122.7(2) . . ?
C35 C30 C3 118.3(2) . . ?
C35 C30 C31 118.8(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 121.3(2) . . ?
C31 C32 C36 120.8(2) . . ?
C33 C32 C36 117.9(2) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.7(2) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 C35 120.6(2) . . ?
C33 C34 C37 121.3(2) . . ?
C35 C34 C37 118.0(2) . . ?
C30 C35 C34 120.6(2) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
F7 C36 F8 107.2(2) . . ?
F7 C36 F9 106.8(2) . . ?
F7 C36 C32 113.5(2) . . ?
F8 C36 C32 112.0(2) . . ?
F9 C36 F8 104.8(2) . . ?
F9 C36 C32 112.1(2) . . ?
F10 C37 F11 105.7(2) . . ?
F10 C37 C34 111.4(2) . . ?
F11 C37 C34 112.2(2) . . ?
F12 C37 F10 107.9(3) . . ?
F12 C37 F11 106.3(3) . . ?
F12 C37 C34 113.0(2) . . ?
C4 C40 S2 124.42(19) . . ?
C41 C40 S2 109.3(2) . . ?
C41 C40 C4 126.2(2) . . ?
C40 C41 H41 123.2 . . ?
C40 C41 C42 113.6(3) . . ?
C42 C41 H41 123.2 . . ?
C41 C42 H42 123.7 . . ?
C43 C42 C41 112.5(3) . . ?
C43 C42 H42 123.7 . . ?
S2 C43 H43 124.0 . . ?
C42 C43 S2 112.1(2) . . ?
C42 C43 H43 124.0 . . ?

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
Sn1 C1 C2 C3 -1.1(3) . . . . ?
Sn1 C1 C2 C20 -179.57(18) . . . . ?
Sn1 C1 C10 S1 167.53(13) . . . . ?
Sn1 C1 C10 C11 -10.0(4) . . . . ?
Sn1 C4 C40 S2 -164.42(13) . . . . ?
Sn1 C4 C40 C41 12.8(4) . . . . ?
S1 C10 C11 C12 -0.2(3) . . . . ?
S2 C40 C41 C42 -0.6(3) . . . . ?
C1 C2 C3 C4 -3.5(3) . . . . ?
C1 C2 C3 C30 173.6(2) . . . . ?
C1 C2 C20 C21 92.0(3) . . . . ?
C1 C2 C20 C25 -93.2(3) . . . . ?
C1 C10 C11 C12 177.7(2) . . . . ?
C2 C1 C10 S1 -8.9(4) . . . . ?
C2 C1 C10 C11 173.6(3) . . . . ?
C2 C3 C4 Sn1 5.9(3) . . . . ?
C2 C3 C4 C40 -173.2(2) . . . . ?
C2 C3 C30 C31 80.7(3) . . . . ?
C2 C3 C30 C35 -95.0(3) . . . . ?
C2 C20 C21 C22 172.8(2) . . . . ?
C2 C20 C25 C24 -173.4(2) . . . . ?
C3 C2 C20 C21 -86.5(3) . . . . ?
C3 C2 C20 C25 88.2(3) . . . . ?
C3 C4 C40 S2 14.6(4) . . . . ?
C3 C4 C40 C41 -168.2(3) . . . . ?
C3 C30 C31 C32 -174.5(2) . . . . ?
C3 C30 C35 C34 174.7(2) . . . . ?
C4 C3 C30 C31 -102.2(3) . . . . ?
C4 C3 C30 C35 82.1(3) . . . . ?
C4 C40 C41 C42 -178.1(2) . . . . ?
C10 S1 C13 C12 -0.6(2) . . . . ?
C10 C1 C2 C3 175.7(2) . . . . ?
C10 C1 C2 C20 -2.7(4) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 S1 0.6(3) . . . . ?
C13 S1 C10 C1 -177.4(2) . . . . ?
C13 S1 C10 C11 0.5(2) . . . . ?
C20 C2 C3 C4 175.0(2) . . . . ?
C20 C2 C3 C30 -7.8(3) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C20 C21 C22 C26 -177.4(2) . . . . ?
C21 C20 C25 C24 1.5(4) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C21 C22 C26 F1A 117.4(4) . . . . ?
C21 C22 C26 F2A -126.8(5) . . . . ?
C21 C22 C26 F3A 3.3(6) . . . . ?
C21 C22 C26 F1 55.0(7) . . . . ?
C21 C22 C26 F2 -166.0(6) . . . . ?
C21 C22 C26 F3 -58.6(6) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C22 C23 C24 C27 -179.0(3) . . . . ?
C23 C22 C26 F1A -61.2(4) . . . . ?
C23 C22 C26 F2A 54.7(5) . . . . ?
C23 C22 C26 F3A -175.3(5) . . . . ?
C23 C22 C26 F1 -123.6(7) . . . . ?
C23 C22 C26 F2 15.4(7) . . . . ?
C23 C22 C26 F3 122.8(5) . . . . ?
C23 C24 C25 C20 0.2(4) . . . . ?
C23 C24 C27 F4 -134.8(12) . . . . ?
C23 C24 C27 F5 111.0(10) . . . . ?
C23 C24 C27 F6 -4.3(11) . . . . ?
C23 C24 C27 F4A -157.2(6) . . . . ?
C23 C24 C27 F5A 79.6(7) . . . . ?
C23 C24 C27 F6A -38.9(7) . . . . ?
C25 C20 C21 C22 -2.1(4) . . . . ?
C25 C24 C27 F4 47.4(13) . . . . ?
C25 C24 C27 F5 -66.8(11) . . . . ?
C25 C24 C27 F6 177.9(11) . . . . ?
C25 C24 C27 F4A 25.0(7) . . . . ?
C25 C24 C27 F5A -98.3(7) . . . . ?
C25 C24 C27 F6A 143.3(6) . . . . ?
C26 C22 C23 C24 179.1(3) . . . . ?
C27 C24 C25 C20 178.0(3) . . . . ?
C30 C3 C4 Sn1 -171.05(18) . . . . ?
C30 C3 C4 C40 9.8(4) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C30 C31 C32 C36 178.8(2) . . . . ?
C31 C30 C35 C34 -1.1(4) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C31 C32 C36 F7 3.8(4) . . . . ?
C31 C32 C36 F8 -117.8(3) . . . . ?
C31 C32 C36 F9 124.9(3) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C32 C33 C34 C37 178.2(3) . . . . ?
C33 C32 C36 F7 -176.8(2) . . . . ?
C33 C32 C36 F8 61.6(3) . . . . ?
C33 C32 C36 F9 -55.8(3) . . . . ?
C33 C34 C35 C30 0.3(4) . . . . ?
C33 C34 C37 F10 -112.0(3) . . . . ?
C33 C34 C37 F11 129.7(3) . . . . ?
C33 C34 C37 F12 9.5(4) . . . . ?
C35 C30 C31 C32 1.2(4) . . . . ?
C35 C34 C37 F10 65.8(3) . . . . ?
C35 C34 C37 F11 -52.5(3) . . . . ?
C35 C34 C37 F12 -172.6(3) . . . . ?
C36 C32 C33 C34 -179.6(2) . . . . ?
C37 C34 C35 C30 -177.5(3) . . . . ?
C40 S2 C43 C42 1.3(2) . . . . ?
C40 C41 C42 C43 1.6(4) . . . . ?
C41 C42 C43 S2 -1.9(3) . . . . ?
C43 S2 C40 C4 177.2(2) . . . . ?
C43 S2 C40 C41 -0.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
