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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ramirezi190722_0m
_database_code_depnum_ccdc_archive 'CCDC 2052177'
loop_
_audit_author_name
_audit_author_address
'Daniel Duvinage'
;University Bremen
Germany
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-03-26 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            'C42 H44 F6 I2 S2 Sn'
_chemical_formula_moiety         'C42 H44 F6 I2 S2 Sn'
_chemical_formula_weight         1099.38
_chemical_melting_point          ?
_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                   8.6422(4)
_cell_length_b                   16.3118(8)
_cell_length_c                   16.7929(9)
_cell_angle_alpha                63.057(2)
_cell_angle_beta                 79.804(2)
_cell_angle_gamma                85.769(2)
_cell_volume                     2076.96(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    9208
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      33.23
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5484
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_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           ?
_diffrn_source_current           ?
_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            63734
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         31.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_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             13233
_reflns_number_gt                11413
_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)+(0.0131P)²+2.5111P] 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         13233
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0531
_refine_ls_wR_factor_gt          0.0494
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.104
_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'
I I -0.4742 1.8119 '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
_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), C5(H5A,H5B), C6(H6A,H6B), C14(H14A,H14B), C15(H15A,
 H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C24(H24A,H24B),
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C21(H21), C31(H31), C32(H32), C34(H34), C35(H35), C41(H41),
 C42(H42), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C29(H29A,H29B,H29C)
;

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
I1 I 0.83129(2) 0.44087(2) 0.46800(2) 0.01810(3) Uani 1 1 d . . . . .
I2 I -0.03394(2) 1.19518(2) 0.58814(2) 0.01712(3) Uani 1 1 d . . . . .
Sn1 Sn 0.36053(2) 0.74367(2) 0.65389(2) 0.00973(3) Uani 1 1 d . . . . .
S1 S 0.66283(5) 0.63201(3) 0.45365(3) 0.01276(8) Uani 1 1 d . . . . .
S2 S 0.17693(5) 1.05639(3) 0.52015(3) 0.01330(8) Uani 1 1 d . . . . .
F1 F -0.35528(16) 0.49741(12) 0.85867(10) 0.0378(4) Uani 1 1 d . . . . .
F2 F -0.2043(2) 0.38511(10) 0.92014(13) 0.0519(5) Uani 1 1 d . . . . .
F3 F -0.25937(18) 0.48362(12) 0.97246(9) 0.0410(4) Uani 1 1 d . . . . .
F4 F 0.7056(2) 0.65311(11) 1.03035(9) 0.0404(4) Uani 1 1 d . . . . .
F5 F 0.73655(19) 0.79990(10) 0.96929(10) 0.0344(3) Uani 1 1 d . . . . .
F6 F 0.90760(17) 0.71757(12) 0.92973(10) 0.0382(4) Uani 1 1 d . . . . .
C1 C 0.4966(2) 0.73677(12) 0.53842(12) 0.0105(3) Uani 1 1 d . . . . .
C2 C 0.4775(2) 0.81745(12) 0.46425(12) 0.0102(3) Uani 1 1 d . . . . .
C3 C 0.5479(2) 0.83142(12) 0.36979(12) 0.0134(3) Uani 1 1 d . . . . .
H3A H 0.523958 0.776367 0.363572 0.016 Uiso 1 1 calc R U . . .
H3B H 0.663581 0.835646 0.362890 0.016 Uiso 1 1 calc R U . . .
C4 C 0.4911(2) 0.91628(13) 0.29269(13) 0.0171(4) Uani 1 1 d . . . . .
H4A H 0.558295 0.926953 0.234566 0.021 Uiso 1 1 calc R U . . .
H4B H 0.381794 0.906278 0.288623 0.021 Uiso 1 1 calc R U . . .
C5 C 0.4983(2) 0.99952(13) 0.30972(13) 0.0183(4) Uani 1 1 d . . . . .
H5A H 0.471195 1.055421 0.257035 0.022 Uiso 1 1 calc R U . . .
H5B H 0.606562 1.007306 0.317204 0.022 Uiso 1 1 calc R U . . .
C6 C 0.3840(2) 0.98777(12) 0.39465(12) 0.0134(3) Uani 1 1 d . . . . .
H6A H 0.408866 1.034959 0.412296 0.016 Uiso 1 1 calc R U . . .
H6B H 0.276332 0.999752 0.379589 0.016 Uiso 1 1 calc R U . . .
C7 C 0.3852(2) 0.89368(12) 0.47582(12) 0.0100(3) Uani 1 1 d . . . . .
C8 C 0.3023(2) 0.87781(12) 0.55865(12) 0.0110(3) Uani 1 1 d . . . . .
C10 C 0.5795(2) 0.65416(12) 0.54445(12) 0.0106(3) Uani 1 1 d . . . . .
C11 C 0.6006(2) 0.57791(12) 0.62418(12) 0.0120(3) Uani 1 1 d . . . . .
H11 H 0.563023 0.575600 0.681867 0.014 Uiso 1 1 calc R U . . .
C12 C 0.6823(2) 0.50307(12) 0.61420(12) 0.0123(3) Uani 1 1 d . . . . .
C13 C 0.7202(2) 0.52347(12) 0.52473(13) 0.0133(3) Uani 1 1 d . . . . .
C14 C 0.7183(2) 0.41395(13) 0.69208(13) 0.0159(4) Uani 1 1 d . . . . .
H14A H 0.729409 0.426120 0.743448 0.019 Uiso 1 1 calc R U . . .
H14B H 0.820301 0.390612 0.673467 0.019 Uiso 1 1 calc R U . . .
C15 C 0.5920(2) 0.33932(13) 0.72413(14) 0.0176(4) Uani 1 1 d . . . . .
H15A H 0.589872 0.321953 0.674975 0.021 Uiso 1 1 calc R U . . .
H15B H 0.621688 0.284087 0.776588 0.021 Uiso 1 1 calc R U . . .
C16 C 0.4277(2) 0.36843(13) 0.75123(13) 0.0179(4) Uani 1 1 d . . . . .
H16A H 0.394493 0.420757 0.697631 0.021 Uiso 1 1 calc R U . . .
H16B H 0.431021 0.389953 0.797359 0.021 Uiso 1 1 calc R U . . .
C17 C 0.3057(2) 0.29104(13) 0.78925(13) 0.0184(4) Uani 1 1 d . . . . .
H17A H 0.315063 0.262377 0.747757 0.022 Uiso 1 1 calc R U . . .
H17B H 0.328890 0.243307 0.848406 0.022 Uiso 1 1 calc R U . . .
C18 C 0.1373(3) 0.32357(14) 0.80175(15) 0.0214(4) Uani 1 1 d . . . . .
H18A H 0.127011 0.350949 0.844349 0.026 Uiso 1 1 calc R U . . .
H18B H 0.114497 0.372179 0.742890 0.026 Uiso 1 1 calc R U . . .
C19 C 0.0171(3) 0.24650(17) 0.83766(18) 0.0322(5) Uani 1 1 d . . . . .
H19A H 0.023400 0.220904 0.794468 0.048 Uiso 1 1 calc R U . . .
H19B H -0.088598 0.270747 0.845703 0.048 Uiso 1 1 calc R U . . .
H19C H 0.038930 0.198124 0.895969 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2052(2) 0.93866(12) 0.58685(12) 0.0107(3) Uani 1 1 d . . . . .
C21 C 0.1208(2) 0.91395(12) 0.67246(12) 0.0124(3) Uani 1 1 d . . . . .
H21 H 0.119355 0.852656 0.719152 0.015 Uiso 1 1 calc R U . . .
C22 C 0.0360(2) 0.98570(13) 0.68663(12) 0.0129(3) Uani 1 1 d . . . . .
C23 C 0.0585(2) 1.06690(12) 0.60851(13) 0.0136(3) Uani 1 1 d . . . . .
C24 C -0.0642(2) 0.97296(14) 0.77427(13) 0.0186(4) Uani 1 1 d . . . . .
H24A H -0.100077 0.908101 0.808255 0.022 Uiso 1 1 calc R U . . .
H24B H -0.158622 1.011855 0.760454 0.022 Uiso 1 1 calc R U . . .
C25 C 0.0178(3) 0.99666(17) 0.83538(16) 0.0282(5) Uani 1 1 d . . . . .
H25A H 0.064751 1.058900 0.798898 0.034 Uiso 1 1 calc R U . . .
H25B H -0.063161 0.999311 0.883880 0.034 Uiso 1 1 calc R U . . .
C26 C 0.1460(3) 0.93061(16) 0.87949(15) 0.0247(4) Uani 1 1 d . . . . .
H26A H 0.104461 0.866832 0.910298 0.030 Uiso 1 1 calc R U . . .
H26B H 0.235691 0.934345 0.832229 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2024(3) 0.95378(16) 0.94795(15) 0.0252(4) Uani 1 1 d . . . . .
H27A H 0.112142 0.948358 0.995543 0.030 Uiso 1 1 calc R U . . .
H27B H 0.238496 1.018650 0.916964 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3355(3) 0.89305(17) 0.99327(17) 0.0307(5) Uani 1 1 d . . . . .
H28A H 0.308181 0.827700 1.014901 0.037 Uiso 1 1 calc R U . . .
H28B H 0.432875 0.907267 0.948124 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3657(3) 0.90743(18) 1.07286(17) 0.0348(6) Uani 1 1 d . . . . .
H29A H 0.376903 0.973338 1.053833 0.052 Uiso 1 1 calc R U . . .
H29B H 0.462373 0.875789 1.093327 0.052 Uiso 1 1 calc R U . . .
H29C H 0.277083 0.882412 1.122557 0.052 Uiso 1 1 calc R U . . .
C30 C 0.1733(2) 0.64613(12) 0.72933(12) 0.0131(3) Uani 1 1 d . . . . .
C31 C 0.0368(2) 0.65137(13) 0.69392(13) 0.0153(4) Uani 1 1 d . . . . .
H31 H 0.030997 0.695075 0.633291 0.018 Uiso 1 1 calc R U . . .
C32 C -0.0913(2) 0.59363(14) 0.74589(13) 0.0174(4) Uani 1 1 d . . . . .
H32 H -0.182732 0.596862 0.720428 0.021 Uiso 1 1 calc R U . . .
C33 C -0.0843(2) 0.53133(13) 0.83520(13) 0.0160(4) Uani 1 1 d . . . . .
C34 C 0.0526(2) 0.52255(14) 0.87087(13) 0.0183(4) Uani 1 1 d . . . . .
H34 H 0.058400 0.478221 0.931284 0.022 Uiso 1 1 calc R U . . .
C35 C 0.1809(2) 0.57878(13) 0.81790(13) 0.0165(4) Uani 1 1 d . . . . .
H35 H 0.275341 0.571563 0.841963 0.020 Uiso 1 1 calc R U . . .
C36 C -0.2246(3) 0.47446(15) 0.89615(15) 0.0234(4) Uani 1 1 d . . . . .
C40 C 0.4890(2) 0.74569(12) 0.75080(12) 0.0126(3) Uani 1 1 d . . . . .
C41 C 0.4149(2) 0.72802(14) 0.83817(13) 0.0172(4) Uani 1 1 d . . . . .
H41 H 0.304125 0.719341 0.853542 0.021 Uiso 1 1 calc R U . . .
C42 C 0.5003(2) 0.72298(14) 0.90256(13) 0.0188(4) Uani 1 1 d . . . . .
H42 H 0.448838 0.710291 0.961862 0.023 Uiso 1 1 calc R U . . .
C43 C 0.6620(2) 0.73666(13) 0.87967(13) 0.0173(4) Uani 1 1 d . . . . .
C44 C 0.7375(2) 0.75801(14) 0.79256(14) 0.0185(4) Uani 1 1 d . . . . .
H44 H 0.847513 0.769712 0.776610 0.022 Uiso 1 1 calc R U . . .
C45 C 0.6500(2) 0.76210(13) 0.72860(13) 0.0159(4) Uani 1 1 d . . . . .
H45 H 0.701416 0.776335 0.668917 0.019 Uiso 1 1 calc R U . . .
C46 C 0.7532(3) 0.72685(16) 0.95163(15) 0.0251(4) Uani 1 1 d . . . . .


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
I1 C13 2.0721(17) . ?
I2 C23 2.0822(17) . ?
Sn1 C1 2.1275(17) . ?
Sn1 C8 2.1330(17) . ?
Sn1 C30 2.1405(19) . ?
Sn1 C40 2.1391(18) . ?
S1 C10 1.7452(18) . ?
S1 C13 1.7233(18) . ?
S2 C20 1.7552(17) . ?
S2 C23 1.7163(18) . ?
F1 C36 1.337(3) . ?
F2 C36 1.331(3) . ?
F3 C36 1.336(2) . ?
F4 C46 1.343(3) . ?
F5 C46 1.345(3) . ?
F6 C46 1.336(3) . ?
C1 C2 1.366(2) . ?
C1 C10 1.449(2) . ?
C2 C3 1.513(2) . ?
C2 C7 1.496(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.527(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.517(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.526(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(2) . ?
C7 C8 1.365(2) . ?
C8 C20 1.441(2) . ?
C10 C11 1.384(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.426(2) . ?
C12 C13 1.365(3) . ?
C12 C14 1.508(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.535(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.522(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.530(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.524(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.519(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.382(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.424(2) . ?
C22 C23 1.373(3) . ?
C22 C24 1.502(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.537(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.526(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.524(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.531(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.525(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.393(3) . ?
C30 C35 1.402(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(3) . ?
C33 C34 1.388(3) . ?
C33 C36 1.499(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(3) . ?
C35 H35 0.9500 . ?
C40 C41 1.399(3) . ?
C40 C45 1.389(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(3) . ?
C43 C44 1.386(3) . ?
C43 C46 1.500(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(3) . ?
C45 H45 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 C8 84.23(7) . . ?
C1 Sn1 C30 118.20(7) . . ?
C1 Sn1 C40 116.28(7) . . ?
C8 Sn1 C30 117.97(7) . . ?
C8 Sn1 C40 112.97(7) . . ?
C40 Sn1 C30 106.40(7) . . ?
C13 S1 C10 92.20(9) . . ?
C23 S2 C20 92.13(9) . . ?
C2 C1 Sn1 107.90(12) . . ?
C2 C1 C10 129.99(16) . . ?
C10 C1 Sn1 121.90(13) . . ?
C1 C2 C3 121.15(15) . . ?
C1 C2 C7 119.87(15) . . ?
C7 C2 C3 118.97(15) . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
C2 C3 C4 115.49(15) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.67(16) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.34(16) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 C5 115.32(15) . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C2 C7 C6 119.42(15) . . ?
C8 C7 C2 119.61(15) . . ?
C8 C7 C6 120.96(15) . . ?
C7 C8 Sn1 107.82(12) . . ?
C7 C8 C20 130.21(16) . . ?
C20 C8 Sn1 121.59(12) . . ?
C1 C10 S1 126.15(13) . . ?
C11 C10 S1 108.60(13) . . ?
C11 C10 C1 125.22(16) . . ?
C10 C11 H11 122.1 . . ?
C10 C11 C12 115.73(16) . . ?
C12 C11 H11 122.1 . . ?
C11 C12 C14 124.32(17) . . ?
C13 C12 C11 110.21(16) . . ?
C13 C12 C14 125.46(16) . . ?
S1 C13 I1 118.51(10) . . ?
C12 C13 I1 128.24(13) . . ?
C12 C13 S1 113.24(13) . . ?
C12 C14 H14A 108.9 . . ?
C12 C14 H14B 108.9 . . ?
C12 C14 C15 113.53(16) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.93(16) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.16(16) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.31(16) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 112.79(18) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C20 S2 126.33(13) . . ?
C21 C20 S2 108.37(13) . . ?
C21 C20 C8 125.29(16) . . ?
C20 C21 H21 121.9 . . ?
C20 C21 C22 116.10(16) . . ?
C22 C21 H21 121.9 . . ?
C21 C22 C24 124.40(17) . . ?
C23 C22 C21 109.91(16) . . ?
C23 C22 C24 125.68(16) . . ?
S2 C23 I2 119.01(10) . . ?
C22 C23 I2 127.51(13) . . ?
C22 C23 S2 113.48(13) . . ?
C22 C24 H24A 108.6 . . ?
C22 C24 H24B 108.6 . . ?
C22 C24 C25 114.85(18) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 C24 115.96(18) . . ?
C26 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 110.96(18) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
C26 C27 C28 114.63(19) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 C27 112.0(2) . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Sn1 120.90(13) . . ?
C31 C30 C35 118.23(18) . . ?
C35 C30 Sn1 120.76(14) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.15(18) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.42(18) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C36 121.19(19) . . ?
C34 C33 C32 120.37(18) . . ?
C34 C33 C36 118.41(18) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.70(18) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 120.96(18) . . ?
C34 C35 H35 119.5 . . ?
F1 C36 C33 113.25(18) . . ?
F2 C36 F1 105.90(19) . . ?
F2 C36 F3 107.02(19) . . ?
F2 C36 C33 112.69(18) . . ?
F3 C36 F1 105.60(18) . . ?
F3 C36 C33 111.86(18) . . ?
C41 C40 Sn1 121.32(14) . . ?
C45 C40 Sn1 120.15(13) . . ?
C45 C40 C41 118.50(17) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 121.07(18) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.37(18) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 C46 118.47(18) . . ?
C44 C43 C42 120.72(18) . . ?
C44 C43 C46 120.81(19) . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.22(19) . . ?
C45 C44 H44 120.4 . . ?
C40 C45 C44 121.03(18) . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
F4 C46 F5 106.36(18) . . ?
F4 C46 C43 111.65(19) . . ?
F5 C46 C43 112.34(18) . . ?
F6 C46 F4 106.77(19) . . ?
F6 C46 F5 106.22(19) . . ?
F6 C46 C43 113.05(18) . . ?

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 -174.65(14) . . . . ?
Sn1 C1 C2 C7 5.2(2) . . . . ?
Sn1 C1 C10 S1 166.96(10) . . . . ?
Sn1 C1 C10 C11 -10.5(3) . . . . ?
Sn1 C8 C20 S2 167.74(10) . . . . ?
Sn1 C8 C20 C21 -10.8(3) . . . . ?
Sn1 C30 C31 C32 -173.85(14) . . . . ?
Sn1 C30 C35 C34 172.26(15) . . . . ?
Sn1 C40 C41 C42 175.37(15) . . . . ?
Sn1 C40 C45 C44 -175.94(15) . . . . ?
S1 C10 C11 C12 0.4(2) . . . . ?
S2 C20 C21 C22 -0.6(2) . . . . ?
C1 C2 C3 C4 168.41(17) . . . . ?
C1 C2 C7 C6 171.32(17) . . . . ?
C1 C2 C7 C8 -9.2(3) . . . . ?
C1 C10 C11 C12 178.29(17) . . . . ?
C2 C1 C10 S1 -7.1(3) . . . . ?
C2 C1 C10 C11 175.39(19) . . . . ?
C2 C3 C4 C5 47.8(2) . . . . ?
C2 C7 C8 Sn1 7.4(2) . . . . ?
C2 C7 C8 C20 -179.70(18) . . . . ?
C3 C2 C7 C6 -8.8(2) . . . . ?
C3 C2 C7 C8 170.62(17) . . . . ?
C3 C4 C5 C6 -64.5(2) . . . . ?
C4 C5 C6 C7 44.9(2) . . . . ?
C5 C6 C7 C2 -8.3(2) . . . . ?
C5 C6 C7 C8 172.24(18) . . . . ?
C6 C7 C8 Sn1 -173.17(13) . . . . ?
C6 C7 C8 C20 -0.3(3) . . . . ?
C7 C2 C3 C4 -11.4(2) . . . . ?
C7 C8 C20 S2 -4.3(3) . . . . ?
C7 C8 C20 C21 177.15(19) . . . . ?
C8 C20 C21 C22 178.17(17) . . . . ?
C10 S1 C13 I1 178.04(11) . . . . ?
C10 S1 C13 C12 -1.15(16) . . . . ?
C10 C1 C2 C3 0.1(3) . . . . ?
C10 C1 C2 C7 179.93(17) . . . . ?
C10 C11 C12 C13 -1.3(2) . . . . ?
C10 C11 C12 C14 179.74(17) . . . . ?
C11 C12 C13 I1 -177.55(13) . . . . ?
C11 C12 C13 S1 1.5(2) . . . . ?
C11 C12 C14 C15 92.1(2) . . . . ?
C12 C14 C15 C16 -56.3(2) . . . . ?
C13 S1 C10 C1 -177.45(17) . . . . ?
C13 S1 C10 C11 0.38(14) . . . . ?
C13 C12 C14 C15 -86.7(2) . . . . ?
C14 C12 C13 I1 1.4(3) . . . . ?
C14 C12 C13 S1 -179.49(15) . . . . ?
C14 C15 C16 C17 -175.94(16) . . . . ?
C15 C16 C17 C18 -170.41(17) . . . . ?
C16 C17 C18 C19 178.80(19) . . . . ?
C20 S2 C23 I2 179.36(11) . . . . ?
C20 S2 C23 C22 -0.89(16) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
C20 C21 C22 C24 179.29(18) . . . . ?
C21 C22 C23 I2 -179.57(14) . . . . ?
C21 C22 C23 S2 0.7(2) . . . . ?
C21 C22 C24 C25 96.4(2) . . . . ?
C22 C24 C25 C26 -70.4(3) . . . . ?
C23 S2 C20 C8 -177.93(17) . . . . ?
C23 S2 C20 C21 0.80(15) . . . . ?
C23 C22 C24 C25 -84.4(2) . . . . ?
C24 C22 C23 I2 1.1(3) . . . . ?
C24 C22 C23 S2 -178.65(16) . . . . ?
C24 C25 C26 C27 -172.28(19) . . . . ?
C25 C26 C27 C28 -177.9(2) . . . . ?
C26 C27 C28 C29 -169.3(2) . . . . ?
C30 C31 C32 C33 1.6(3) . . . . ?
C31 C30 C35 C34 -3.9(3) . . . . ?
C31 C32 C33 C34 -4.0(3) . . . . ?
C31 C32 C33 C36 173.98(18) . . . . ?
C32 C33 C34 C35 2.4(3) . . . . ?
C32 C33 C36 F1 -6.7(3) . . . . ?
C32 C33 C36 F2 113.5(2) . . . . ?
C32 C33 C36 F3 -125.9(2) . . . . ?
C33 C34 C35 C30 1.6(3) . . . . ?
C34 C33 C36 F1 171.31(18) . . . . ?
C34 C33 C36 F2 -68.5(3) . . . . ?
C34 C33 C36 F3 52.1(3) . . . . ?
C35 C30 C31 C32 2.3(3) . . . . ?
C36 C33 C34 C35 -175.60(18) . . . . ?
C40 C41 C42 C43 0.7(3) . . . . ?
C41 C40 C45 C44 2.2(3) . . . . ?
C41 C42 C43 C44 2.0(3) . . . . ?
C41 C42 C43 C46 -177.39(19) . . . . ?
C42 C43 C44 C45 -2.5(3) . . . . ?
C42 C43 C46 F4 43.2(3) . . . . ?
C42 C43 C46 F5 -76.2(3) . . . . ?
C42 C43 C46 F6 163.57(19) . . . . ?
C43 C44 C45 C40 0.4(3) . . . . ?
C44 C43 C46 F4 -136.2(2) . . . . ?
C44 C43 C46 F5 104.4(2) . . . . ?
C44 C43 C46 F6 -15.8(3) . . . . ?
C45 C40 C41 C42 -2.7(3) . . . . ?
C46 C43 C44 C45 176.85(19) . . . . ?

_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_ramirezi190816_0m
_database_code_depnum_ccdc_archive 'CCDC 2052178'
loop_
_audit_author_name
_audit_author_address
'Daniel Duvinage'
;University Bremen
Germany
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-03-26 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            'C40 H46 I2 O2 S2 Sn'
_chemical_formula_moiety         'C40 H46 I2 O2 S2 Sn'
_chemical_formula_weight         995.38
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
_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+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.3597(10)
_cell_length_b                   11.9739(10)
_cell_length_c                   32.004(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3970.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    9864
_cell_measurement_theta_min      2.342
_cell_measurement_theta_max      28.291
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6013
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.977
_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            63429
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_theta_min         2.546
_diffrn_reflns_theta_max         28.496
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5028
_reflns_number_gt                3968
_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)+(0.0014P)²+8.8448P] 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         5028
_refine_ls_number_parameters     215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0494
_refine_ls_wR_factor_gt          0.0450
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00046(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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             2020-02-20
_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, 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), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C21(H21), C22(H22), C24(H24), C25(H25)
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
I1 I 0.49389(2) 0.22836(2) 0.08536(2) 0.02700(6) Uani 1 1 d . . . . .
Sn1 Sn 0.000000 0.37828(2) 0.250000 0.00954(6) Uani 1 2 d S T P . .
S1 S 0.28390(6) 0.16993(5) 0.15997(2) 0.01641(13) Uani 1 1 d . . . . .
O1 O 0.34028(18) 0.67999(15) 0.36772(5) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.0873(2) 0.24444(19) 0.21586(7) 0.0105(5) Uani 1 1 d . . . . .
C2 C 0.0437(2) 0.14523(19) 0.23153(7) 0.0102(5) Uani 1 1 d . . . . .
C3 C 0.0818(2) 0.03504(19) 0.21182(8) 0.0138(5) Uani 1 1 d . . . . .
H3A H 0.173968 0.020774 0.218078 0.017 Uiso 1 1 calc R U . . .
H3B H 0.073370 0.041954 0.181112 0.017 Uiso 1 1 calc R U . . .
C4 C 0.0032(3) -0.06577(19) 0.22617(7) 0.0172(5) Uani 1 1 d . . . . .
H4A H -0.085093 -0.061805 0.214396 0.021 Uiso 1 1 calc R U . . .
H4B H 0.044190 -0.135518 0.216192 0.021 Uiso 1 1 calc R U . . .
C10 C 0.1744(2) 0.2656(2) 0.18132(7) 0.0118(5) Uani 1 1 d . . . . .
C11 C 0.1890(2) 0.3670(2) 0.16126(8) 0.0143(5) Uani 1 1 d . . . . .
H11 H 0.138776 0.430779 0.168091 0.017 Uiso 1 1 calc R U . . .
C12 C 0.2850(2) 0.3683(2) 0.12967(8) 0.0162(5) Uani 1 1 d . . . . .
H12 H 0.304938 0.431792 0.113061 0.019 Uiso 1 1 calc R U . . .
C13 C 0.3451(2) 0.2677(2) 0.12600(7) 0.0154(5) Uani 1 1 d . . . . .
C20 C 0.1125(2) 0.4808(2) 0.29019(7) 0.0124(5) Uani 1 1 d . . . . .
C21 C 0.1474(2) 0.5904(2) 0.27958(8) 0.0138(5) Uani 1 1 d . . . . .
H21 H 0.119641 0.620927 0.253686 0.017 Uiso 1 1 calc R U . . .
C22 C 0.2215(2) 0.6547(2) 0.30628(7) 0.0149(5) Uani 1 1 d . . . . .
H22 H 0.242570 0.729344 0.298946 0.018 Uiso 1 1 calc R U . . .
C23 C 0.2654(2) 0.6101(2) 0.34395(8) 0.0144(5) Uani 1 1 d . . . . .
C24 C 0.2312(2) 0.5023(2) 0.35550(7) 0.0146(5) Uani 1 1 d . . . . .
H24 H 0.259841 0.471943 0.381313 0.018 Uiso 1 1 calc R U . . .
C25 C 0.1544(2) 0.4393(2) 0.32877(7) 0.0147(5) Uani 1 1 d . . . . .
H25 H 0.129736 0.366083 0.336917 0.018 Uiso 1 1 calc R U . . .
C26 C 0.3958(3) 0.6363(2) 0.40522(8) 0.0179(5) Uani 1 1 d . . . . .
H26A H 0.449015 0.569789 0.398901 0.021 Uiso 1 1 calc R U . . .
H26B H 0.327007 0.614338 0.425069 0.021 Uiso 1 1 calc R U . . .
C27 C 0.4787(3) 0.7278(2) 0.42392(8) 0.0180(5) Uani 1 1 d . . . . .
H27A H 0.424998 0.795237 0.428287 0.022 Uiso 1 1 calc R U . . .
H27B H 0.548020 0.747352 0.403931 0.022 Uiso 1 1 calc R U . . .
C28 C 0.5395(3) 0.6936(2) 0.46553(8) 0.0207(6) Uani 1 1 d . . . . .
H28A H 0.583851 0.759202 0.477660 0.025 Uiso 1 1 calc R U . . .
H28B H 0.469743 0.671635 0.485033 0.025 Uiso 1 1 calc R U . . .
C29 C 0.6356(3) 0.5979(2) 0.46239(8) 0.0222(6) Uani 1 1 d . . . . .
H29A H 0.588183 0.528149 0.456017 0.027 Uiso 1 1 calc R U . . .
H29B H 0.695256 0.612714 0.438870 0.027 Uiso 1 1 calc R U . . .
C30 C 0.7142(3) 0.5807(3) 0.50199(9) 0.0298(7) Uani 1 1 d . . . . .
H30A H 0.763256 0.649780 0.508089 0.036 Uiso 1 1 calc R U . . .
H30B H 0.654739 0.567106 0.525651 0.036 Uiso 1 1 calc R U . . .
C31 C 0.8080(3) 0.4835(3) 0.49861(12) 0.0412(9) Uani 1 1 d . . . . .
H31A H 0.865477 0.495283 0.474700 0.062 Uiso 1 1 calc R U . . .
H31B H 0.759618 0.413924 0.494692 0.062 Uiso 1 1 calc R U . . .
H31C H 0.859301 0.478536 0.524270 0.062 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
I1 C13 2.071(2) . ?
Sn1 C1 2.140(2) . ?
Sn1 C1 2.140(2) 3 ?
Sn1 C20 2.126(2) . ?
Sn1 C20 2.126(2) 3 ?
S1 C10 1.751(2) . ?
S1 C13 1.719(2) . ?
O1 C23 1.371(3) . ?
O1 C26 1.430(3) . ?
C1 C2 1.366(3) . ?
C1 C10 1.449(3) . ?
C2 C2 1.490(5) 3 ?
C2 C3 1.515(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.527(3) . ?
C4 C4 1.527(4) 3 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.418(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.361(4) . ?
C20 C21 1.403(3) . ?
C20 C25 1.400(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(3) . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.515(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.529(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.521(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.520(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.520(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sn1 C1 83.03(13) . 3 ?
C20 Sn1 C1 120.61(9) . . ?
C20 Sn1 C1 120.62(9) 3 3 ?
C20 Sn1 C1 110.81(9) 3 . ?
C20 Sn1 C1 110.81(9) . 3 ?
C20 Sn1 C20 109.48(13) . 3 ?
C13 S1 C10 92.29(12) . . ?
C23 O1 C26 118.03(19) . . ?
C2 C1 Sn1 108.90(16) . . ?
C2 C1 C10 129.6(2) . . ?
C10 C1 Sn1 121.44(16) . . ?
C1 C2 C2 119.49(14) . 3 ?
C1 C2 C3 121.2(2) . . ?
C2 C2 C3 119.29(13) 3 . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
C2 C3 C4 115.1(2) . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
C4 C4 C3 108.87(19) 3 . ?
C4 C4 H4A 109.9 3 . ?
C4 C4 H4B 109.9 3 . ?
H4A C4 H4B 108.3 . . ?
C1 C10 S1 125.90(18) . . ?
C11 C10 S1 108.82(18) . . ?
C11 C10 C1 125.2(2) . . ?
C10 C11 H11 122.6 . . ?
C10 C11 C12 114.7(2) . . ?
C12 C11 H11 122.6 . . ?
C11 C12 H12 124.1 . . ?
C13 C12 C11 111.8(2) . . ?
C13 C12 H12 124.1 . . ?
S1 C13 I1 121.12(14) . . ?
C12 C13 I1 126.57(19) . . ?
C12 C13 S1 112.31(18) . . ?
C21 C20 Sn1 122.32(18) . . ?
C25 C20 Sn1 119.94(17) . . ?
C25 C20 C21 117.7(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
O1 C23 C22 115.5(2) . . ?
O1 C23 C24 124.3(2) . . ?
C24 C23 C22 120.2(2) . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.1(2) . . ?
C25 C24 H24 120.5 . . ?
C20 C25 H25 119.1 . . ?
C24 C25 C20 121.9(2) . . ?
C24 C25 H25 119.1 . . ?
O1 C26 H26A 110.3 . . ?
O1 C26 H26B 110.3 . . ?
O1 C26 C27 107.2(2) . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C26 C27 C28 112.5(2) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 C27 114.5(2) . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.4(2) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 C29 112.7(3) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 C1 C2 C2 -3.6(3) . . . 3 ?
Sn1 C1 C2 C3 175.97(18) . . . . ?
Sn1 C1 C10 S1 161.96(13) . . . . ?
Sn1 C1 C10 C11 -14.5(3) . . . . ?
Sn1 C20 C21 C22 -179.51(19) . . . . ?
Sn1 C20 C25 C24 178.16(19) . . . . ?
S1 C10 C11 C12 0.0(3) . . . . ?
O1 C23 C24 C25 179.9(2) . . . . ?
O1 C26 C27 C28 177.5(2) . . . . ?
C1 C2 C3 C4 -166.9(2) . . . . ?
C1 C10 C11 C12 177.0(2) . . . . ?
C2 C1 C10 S1 -20.2(4) . . . . ?
C2 C1 C10 C11 163.4(3) . . . . ?
C2 C2 C3 C4 12.7(4) 3 . . . ?
C2 C3 C4 C4 -48.8(3) . . . 3 ?
C10 S1 C13 I1 178.89(15) . . . . ?
C10 S1 C13 C12 -1.0(2) . . . . ?
C10 C1 C2 C2 178.3(3) . . . 3 ?
C10 C1 C2 C3 -2.1(4) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C11 C12 C13 I1 -178.70(18) . . . . ?
C11 C12 C13 S1 1.2(3) . . . . ?
C13 S1 C10 C1 -176.4(2) . . . . ?
C13 S1 C10 C11 0.56(19) . . . . ?
C20 C21 C22 C23 1.5(4) . . . . ?
C21 C20 C25 C24 -1.9(4) . . . . ?
C21 C22 C23 O1 178.7(2) . . . . ?
C21 C22 C23 C24 -2.2(4) . . . . ?
C22 C23 C24 C25 0.9(4) . . . . ?
C23 O1 C26 C27 177.0(2) . . . . ?
C23 C24 C25 C20 1.2(4) . . . . ?
C25 C20 C21 C22 0.5(4) . . . . ?
C26 O1 C23 C22 -175.6(2) . . . . ?
C26 O1 C23 C24 5.4(4) . . . . ?
C26 C27 C28 C29 64.8(3) . . . . ?
C27 C28 C29 C30 168.4(2) . . . . ?
C28 C29 C30 C31 178.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
