# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_gs041a
_database_code_depnum_ccdc_archive 'CCDC 2281096'
loop_
_audit_author_name
_audit_author_address
'Stefanie Dehnen' 'Karlsruhe Insitute of Technology'
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H27 N2, Br'
_chemical_formula_sum            'C14 H27 Br N2'
_chemical_formula_weight         303.28
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8924(16)
_cell_length_b                   13.793(3)
_cell_length_c                   14.286(3)
_cell_angle_alpha                113.979(13)
_cell_angle_beta                 90.289(14)
_cell_angle_gamma                93.083(14)
_cell_volume                     1597.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3744
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      5.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.360
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -6 -1 0.0490
-1 6 1 0.0250
-8 1 3 0.0590
5 -2 -2 0.0530
-3 9 -1 0.0530
5 -2 6 0.0400
-4 1 -4 0.0670

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31212
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         76.263
_diffrn_reflns_theta_min         3.759
_diffrn_ambient_temperature      100.00
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      '4395 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4398
_reflns_number_total             6503
_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       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       'X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)'
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1081P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1750
_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.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C),
 C23(H23A,H23B,H23C), C28(H28A,H28B,H28C)
;
_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
Br1 Br 0.39158(6) 0.09055(4) 0.74432(4) 0.04416(17) Uani 1 1 d . . . . .
N1 N 0.8442(5) 0.1335(3) 0.5421(3) 0.0381(9) Uani 1 1 d . . . . .
N2 N 0.9452(5) 0.0577(3) 0.6313(3) 0.0373(9) Uani 1 1 d . . . . .
C1 C 1.0438(6) 0.1426(4) 0.6377(4) 0.0410(11) Uani 1 1 d . . . . .
H1 H 1.137731 0.163783 0.674371 0.049 Uiso 1 1 calc R U . . .
C2 C 0.9798(6) 0.1886(4) 0.5820(4) 0.0420(11) Uani 1 1 d . . . . .
H2 H 1.020704 0.248602 0.571924 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8246(5) 0.0536(3) 0.5738(4) 0.0362(10) Uani 1 1 d . . . . .
C4 C 0.6931(5) -0.0246(4) 0.5472(4) 0.0390(10) Uani 1 1 d . . . . .
H4A H 0.725015 -0.091968 0.546017 0.059 Uiso 1 1 calc R U . . .
H4B H 0.651617 -0.036210 0.479531 0.059 Uiso 1 1 calc R U . . .
H4C H 0.615812 0.002796 0.598525 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7317(6) 0.1645(4) 0.4856(4) 0.0441(11) Uani 1 1 d . . . . .
H5A H 0.688993 0.100316 0.427499 0.053 Uiso 1 1 calc R U . . .
H5B H 0.781360 0.212178 0.457120 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6050(6) 0.2209(4) 0.5536(4) 0.0478(12) Uani 1 1 d . . . . .
H6A H 0.555084 0.172508 0.581135 0.057 Uiso 1 1 calc R U . . .
H6B H 0.529280 0.236418 0.511386 0.057 Uiso 1 1 calc R U . . .
C7 C 0.6578(6) 0.3249(4) 0.6434(4) 0.0453(12) Uani 1 1 d . . . . .
H7A H 0.742329 0.311092 0.680718 0.054 Uiso 1 1 calc R U . . .
H7B H 0.695944 0.376656 0.616016 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5339(7) 0.3736(4) 0.7182(5) 0.0548(15) Uani 1 1 d . . . . .
H8A H 0.492790 0.321114 0.743755 0.066 Uiso 1 1 calc R U . . .
H8B H 0.451140 0.390634 0.681843 0.066 Uiso 1 1 calc R U . . .
C9 C 0.5916(7) 0.4748(5) 0.8091(6) 0.0674(18) Uani 1 1 d . . . . .
H9A H 0.626085 0.528701 0.784477 0.101 Uiso 1 1 calc R U . . .
H9B H 0.675598 0.458680 0.844054 0.101 Uiso 1 1 calc R U . . .
H9C H 0.510072 0.501751 0.857079 0.101 Uiso 1 1 calc R U . . .
C10 C 0.9637(6) -0.0066(4) 0.6911(4) 0.0394(10) Uani 1 1 d . . . . .
H10A H 1.068336 0.004716 0.719081 0.047 Uiso 1 1 calc R U . . .
H10B H 0.945648 -0.082852 0.645633 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8539(6) 0.0235(4) 0.7793(4) 0.0429(11) Uani 1 1 d . . . . .
H11A H 0.751465 -0.005350 0.750747 0.051 Uiso 1 1 calc R U . . .
H11B H 0.882358 -0.010826 0.825175 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8493(7) 0.1429(4) 0.8428(4) 0.0496(13) Uani 1 1 d . . . . .
H12A H 0.811632 0.176892 0.798897 0.059 Uiso 1 1 calc R U . . .
H12B H 0.952736 0.173285 0.867193 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7483(8) 0.1679(4) 0.9349(4) 0.0544(14) Uani 1 1 d . . . . .
H13A H 0.789581 0.137729 0.981107 0.065 Uiso 1 1 calc R U . . .
H13B H 0.646413 0.133711 0.910925 0.065 Uiso 1 1 calc R U . . .
C14 C 0.7362(10) 0.2885(5) 0.9950(6) 0.085(3) Uani 1 1 d . . . . .
H14A H 0.684973 0.317297 0.951849 0.127 Uiso 1 1 calc R U . . .
H14B H 0.837459 0.323312 1.014466 0.127 Uiso 1 1 calc R U . . .
H14C H 0.678596 0.301666 1.056826 0.127 Uiso 1 1 calc R U . . .
Br2 Br 1.19648(6) 0.29368(4) 0.43291(4) 0.04473(17) Uani 1 1 d . . . . .
N3 N 0.7968(7) 0.3912(4) 0.3381(4) 0.0609(13) Uani 1 1 d . . . . .
N4 N 0.6186(6) 0.2700(4) 0.2973(4) 0.0628(14) Uani 1 1 d . . . . .
C15 C 0.5577(9) 0.3709(5) 0.3613(5) 0.0691(19) Uani 1 1 d . . . . .
H15 H 0.456500 0.381324 0.382304 0.083 Uiso 1 1 calc R U . . .
C16 C 0.6636(8) 0.4420(5) 0.3838(5) 0.0642(17) Uani 1 1 d . . . . .
H16 H 0.656188 0.515867 0.423801 0.077 Uiso 1 1 calc R U . . .
C17 C 0.7626(9) 0.2924(5) 0.2879(5) 0.0646(18) Uani 1 1 d . . . . .
C18 C 0.8684(8) 0.2125(5) 0.2314(5) 0.0673(18) Uani 1 1 d . . . . .
H18A H 0.886339 0.215003 0.164728 0.101 Uiso 1 1 calc R U . . .
H18B H 0.825629 0.141718 0.220871 0.101 Uiso 1 1 calc R U . . .
H18C H 0.963793 0.227285 0.270644 0.101 Uiso 1 1 calc R U . . .
C19 C 0.9421(7) 0.4508(4) 0.3500(5) 0.0540(14) Uani 1 1 d . . . . .
H19A H 1.021783 0.410319 0.363553 0.065 Uiso 1 1 calc R U . . .
H19B H 0.939274 0.519472 0.410370 0.065 Uiso 1 1 calc R U . . .
C20 C 0.9826(6) 0.4722(4) 0.2569(5) 0.0532(14) Uani 1 1 d . . . . .
H20A H 0.995097 0.403216 0.198547 0.064 Uiso 1 1 calc R U . . .
H20B H 1.081073 0.513158 0.271155 0.064 Uiso 1 1 calc R U . . .
C21 C 0.8689(6) 0.5325(4) 0.2248(4) 0.0465(12) Uani 1 1 d . . . . .
H21A H 0.775295 0.486625 0.198641 0.056 Uiso 1 1 calc R U . . .
H21B H 0.843430 0.596204 0.285544 0.056 Uiso 1 1 calc R U . . .
C22 C 0.9283(7) 0.5667(4) 0.1425(5) 0.0524(14) Uani 1 1 d . . . . .
H22A H 0.965786 0.504111 0.085627 0.063 Uiso 1 1 calc R U . . .
H22B H 1.014589 0.619303 0.171704 0.063 Uiso 1 1 calc R U . . .
C23 C 0.8099(7) 0.6154(5) 0.0997(5) 0.0609(16) Uani 1 1 d . . . . .
H23A H 0.857046 0.641816 0.052005 0.091 Uiso 1 1 calc R U . . .
H23B H 0.767122 0.674457 0.156127 0.091 Uiso 1 1 calc R U . . .
H23C H 0.729606 0.561236 0.063492 0.091 Uiso 1 1 calc R U . . .
C24 C 0.5215(8) 0.1685(4) 0.2522(5) 0.0603(16) Uani 1 1 d . . . . .
H24A H 0.431364 0.175544 0.294305 0.072 Uiso 1 1 calc R U . . .
H24B H 0.578299 0.110113 0.255472 0.072 Uiso 1 1 calc R U . . .
C25 C 0.4714(8) 0.1393(4) 0.1427(5) 0.0639(17) Uani 1 1 d . . . . .
H25A H 0.422454 0.066596 0.113753 0.077 Uiso 1 1 calc R U . . .
H25B H 0.559946 0.140182 0.101299 0.077 Uiso 1 1 calc R U . . .
C26 C 0.3612(12) 0.2178(6) 0.1382(7) 0.096(3) Uani 1 1 d . . . . .
H26A H 0.280617 0.222447 0.187150 0.115 Uiso 1 1 calc R U . . .
H26B H 0.415112 0.288811 0.162346 0.115 Uiso 1 1 calc R U . . .
C27 C 0.2900(12) 0.1943(7) 0.0378(8) 0.103(3) Uani 1 1 d . . . . .
H27A H 0.370307 0.190236 -0.011164 0.123 Uiso 1 1 calc R U . . .
H27B H 0.229067 0.254545 0.044017 0.123 Uiso 1 1 calc R U . . .
C28 C 0.1906(9) 0.0938(7) -0.0067(6) 0.092(3) Uani 1 1 d . . . . .
H28A H 0.158073 0.081114 -0.076575 0.138 Uiso 1 1 calc R U . . .
H28B H 0.102142 0.100707 0.035650 0.138 Uiso 1 1 calc R U . . .
H28C H 0.246818 0.034012 -0.008230 0.138 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.378(6) . ?
N1 C3 1.353(6) . ?
N1 C5 1.469(6) . ?
N2 C1 1.397(6) . ?
N2 C3 1.333(6) . ?
N2 C10 1.474(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.343(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.484(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.519(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.532(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.521(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.530(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.531(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.526(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.542(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N3 C16 1.430(8) . ?
N3 C17 1.274(8) . ?
N3 C19 1.463(7) . ?
N4 C15 1.455(8) . ?
N4 C17 1.322(9) . ?
N4 C24 1.500(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.263(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.465(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.516(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.523(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.529(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.506(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.519(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.469(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.501(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C2 N1 C5 125.3(4) . . ?
C3 N1 C2 108.7(4) . . ?
C3 N1 C5 125.6(4) . . ?
C1 N2 C10 124.4(4) . . ?
C3 N2 C1 109.2(4) . . ?
C3 N2 C10 125.9(4) . . ?
N2 C1 H1 126.7 . . ?
C2 C1 N2 106.6(5) . . ?
C2 C1 H1 126.7 . . ?
N1 C2 H2 126.1 . . ?
C1 C2 N1 107.9(4) . . ?
C1 C2 H2 126.1 . . ?
N1 C3 C4 125.7(4) . . ?
N2 C3 N1 107.5(4) . . ?
N2 C3 C4 126.8(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
N1 C5 C6 111.8(4) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C5 C6 C7 113.7(5) . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C6 113.2(5) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C7 C8 C9 111.9(5) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
N2 C10 C11 111.1(4) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.3(4) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 112.1(4) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 111.9(5) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 N3 C19 122.0(5) . . ?
C17 N3 C16 108.4(6) . . ?
C17 N3 C19 129.6(6) . . ?
C15 N4 C24 122.1(5) . . ?
C17 N4 C15 105.6(6) . . ?
C17 N4 C24 132.2(6) . . ?
N4 C15 H15 126.2 . . ?
C16 C15 N4 107.7(6) . . ?
C16 C15 H15 126.2 . . ?
N3 C16 H16 126.2 . . ?
C15 C16 N3 107.5(6) . . ?
C15 C16 H16 126.2 . . ?
N3 C17 N4 110.7(6) . . ?
N3 C17 C18 125.4(7) . . ?
N4 C17 C18 123.9(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 108.9 . . ?
N3 C19 H19B 108.9 . . ?
N3 C19 C20 113.3(5) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
C19 C20 C21 115.4(5) . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C20 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 112.3(5) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C21 C22 C23 113.3(5) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 108.9 . . ?
N4 C24 H24B 108.9 . . ?
N4 C24 C25 113.5(5) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C24 C25 C26 109.8(6) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C25 C26 H26A 108.2 . . ?
C25 C26 H26B 108.2 . . ?
H26A C26 H26B 107.3 . . ?
C27 C26 C25 116.6(8) . . ?
C27 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C26 C27 C28 115.8(8) . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
N1 C5 C6 C7 61.8(6) . . . . ?
N2 C1 C2 N1 0.2(5) . . . . ?
N2 C10 C11 C12 -47.7(6) . . . . ?
C1 N2 C3 N1 0.6(5) . . . . ?
C1 N2 C3 C4 179.8(4) . . . . ?
C1 N2 C10 C11 104.0(5) . . . . ?
C2 N1 C3 N2 -0.5(5) . . . . ?
C2 N1 C3 C4 -179.7(4) . . . . ?
C2 N1 C5 C6 -99.1(5) . . . . ?
C3 N1 C2 C1 0.2(6) . . . . ?
C3 N1 C5 C6 72.8(6) . . . . ?
C3 N2 C1 C2 -0.5(6) . . . . ?
C3 N2 C10 C11 -66.7(6) . . . . ?
C5 N1 C2 C1 173.3(4) . . . . ?
C5 N1 C3 N2 -173.6(4) . . . . ?
C5 N1 C3 C4 7.3(7) . . . . ?
C5 C6 C7 C8 -173.0(5) . . . . ?
C6 C7 C8 C9 177.7(5) . . . . ?
C10 N2 C1 C2 -172.6(4) . . . . ?
C10 N2 C3 N1 172.5(4) . . . . ?
C10 N2 C3 C4 -8.3(8) . . . . ?
C10 C11 C12 C13 -175.2(5) . . . . ?
C11 C12 C13 C14 -176.5(6) . . . . ?
N3 C19 C20 C21 57.6(7) . . . . ?
N4 C15 C16 N3 -1.2(8) . . . . ?
N4 C24 C25 C26 -68.6(8) . . . . ?
C15 N4 C17 N3 1.0(7) . . . . ?
C15 N4 C17 C18 178.2(6) . . . . ?
C15 N4 C24 C25 97.8(7) . . . . ?
C16 N3 C17 N4 -1.8(7) . . . . ?
C16 N3 C17 C18 -178.9(6) . . . . ?
C16 N3 C19 C20 -101.6(6) . . . . ?
C17 N3 C16 C15 1.9(8) . . . . ?
C17 N3 C19 C20 77.0(8) . . . . ?
C17 N4 C15 C16 0.2(8) . . . . ?
C17 N4 C24 C25 -78.7(9) . . . . ?
C19 N3 C16 C15 -179.3(6) . . . . ?
C19 N3 C17 N4 179.5(6) . . . . ?
C19 N3 C17 C18 2.4(11) . . . . ?
C19 C20 C21 C22 170.6(5) . . . . ?
C20 C21 C22 C23 173.0(5) . . . . ?
C24 N4 C15 C16 -177.1(6) . . . . ?
C24 N4 C17 N3 177.9(6) . . . . ?
C24 N4 C17 C18 -4.9(11) . . . . ?
C24 C25 C26 C27 -174.1(8) . . . . ?
C25 C26 C27 C28 63.5(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT230_gs041a              
;
PROBLEM: Hirshfeld Test Diff for    N4       --C17      .        9.2 s.u.  
RESPONSE: This is due to limited data quality of the ionic liquid crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_gs133i50b
_database_code_depnum_ccdc_archive 'CCDC 2281097'
loop_
_audit_author_name
_audit_author_address
'Stefanie Dehnen' 'Karlsruhe Insitute of Technology'
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H28 O4 S20 Sn10, 4(C9 H16 N2), 4[C5H12]'
_chemical_formula_sum            'C48 H88 N8 O4 S20 Sn10'
_chemical_formula_weight         2669.36
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   19.9274(11)
_cell_length_b                   19.9274(11)
_cell_length_c                   26.2914(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10440.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13280
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.660
_shelx_estimated_absorpt_T_min   0.229
_exptl_absorpt_coefficient_mu    22.696
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.4254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             5136
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            102797
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         76.248
_diffrn_reflns_theta_min         2.782
_diffrn_ambient_temperature      100.00
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      '4391 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                4501
_reflns_number_total             5441
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.139.0 (STOE, 2018)'
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Flack x determined using 1820 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H4 of C4, H5 of C5
 At 1.5 times of:
  All C(H,H,H) groups, H12 of C12
2. Restrained distances
 C12-H12 \\sim C11-H11A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.42210(3) 0.60023(3) 0.99931(3) 0.04201(15) Uani 1 1 d . . . . .
Sn2 Sn 0.500000 0.500000 0.90382(3) 0.0415(2) Uani 1 2 d S T P . .
Sn3 Sn 0.52325(4) 0.67580(3) 0.90553(2) 0.04571(17) Uani 1 1 d . . . . .
S1 S 0.37525(13) 0.51500(13) 0.93259(9) 0.0454(5) Uani 1 1 d . . . . .
S2 S 0.51019(14) 0.59098(13) 0.84101(9) 0.0481(5) Uani 1 1 d . . . . .
S3 S 0.42230(14) 0.70536(13) 0.95017(10) 0.0492(6) Uani 1 1 d . . . . .
S4 S 0.62760(14) 0.67939(14) 0.95145(10) 0.0483(6) Uani 1 1 d . . . . .
S5 S 0.54531(16) 0.77720(15) 0.85503(12) 0.0608(7) Uani 1 1 d . . . . .
O1 O 0.5096(3) 0.5758(3) 0.9592(2) 0.0379(14) Uani 1 1 d . . . . .
C1 C 0.4675(8) 0.7789(9) 0.8170(6) 0.100(6) Uani 1 1 d . . . . .
H1A H 0.465113 0.737822 0.795959 0.120 Uiso 1 1 calc R U . . .
H1B H 0.428386 0.778985 0.840216 0.120 Uiso 1 1 calc R U . . .
C2 C 0.4639(15) 0.8412(14) 0.7821(11) 0.175(11) Uani 1 1 d . U . . .
H2A H 0.501066 0.838579 0.757130 0.210 Uiso 1 1 calc R U . . .
H2B H 0.421281 0.839468 0.762774 0.210 Uiso 1 1 calc R U . . .
C3 C 0.4679(13) 0.9061(10) 0.8084(10) 0.162(11) Uani 1 1 d . U . . .
H3A H 0.443654 0.903292 0.840763 0.244 Uiso 1 1 calc R U . . .
H3B H 0.447640 0.940964 0.787092 0.244 Uiso 1 1 calc R U . . .
H3C H 0.515009 0.917201 0.814901 0.244 Uiso 1 1 calc R U . . .
N1 N 0.4905(8) 0.8496(6) 1.0165(5) 0.091(4) Uani 1 1 d . . . . .
N2 N 0.3923(9) 0.8809(8) 0.9913(6) 0.109(5) Uani 1 1 d . U . . .
C4 C 0.4328(12) 0.9043(11) 0.9543(9) 0.130(7) Uani 1 1 d . U . . .
H4 H 0.420615 0.926402 0.923646 0.156 Uiso 1 1 calc R U . . .
C5 C 0.4962(12) 0.8888(10) 0.9715(7) 0.118(6) Uani 1 1 d . U . . .
H5 H 0.537021 0.902078 0.955872 0.142 Uiso 1 1 calc R U . . .
C6 C 0.4246(10) 0.8438(8) 1.0265(6) 0.087(5) Uani 1 1 d . . . . .
C7 C 0.3937(8) 0.8064(7) 1.0675(5) 0.076(4) Uani 1 1 d . . . . .
H7A H 0.402052 0.758388 1.062659 0.114 Uiso 1 1 calc R U . . .
H7B H 0.345232 0.814773 1.067552 0.114 Uiso 1 1 calc R U . . .
H7C H 0.412901 0.820871 1.100004 0.114 Uiso 1 1 calc R U . . .
C8 C 0.5442(10) 0.8193(9) 1.0437(7) 0.105(6) Uani 1 1 d . U . . .
H8A H 0.538612 0.769968 1.042092 0.126 Uiso 1 1 calc R U . . .
H8B H 0.540552 0.832613 1.079891 0.126 Uiso 1 1 calc R U . . .
C9 C 0.6139(11) 0.8365(11) 1.0253(9) 0.122(7) Uani 1 1 d . U . . .
H9A H 0.620983 0.817941 0.990776 0.146 Uiso 1 1 calc R U . . .
H9B H 0.619355 0.885815 1.023630 0.146 Uiso 1 1 calc R U . . .
C10 C 0.6636(10) 0.8075(9) 1.0611(9) 0.121(7) Uani 1 1 d . . . . .
H10A H 0.639992 0.785288 1.089121 0.181 Uiso 1 1 calc R U . . .
H10B H 0.692016 0.843413 1.074655 0.181 Uiso 1 1 calc R U . . .
H10C H 0.691514 0.774724 1.043121 0.181 Uiso 1 1 calc R U . . .
C11 C 0.3179(10) 0.8871(10) 0.9865(8) 0.112(6) Uani 1 1 d D . . . .
H11A H 0.308185 0.928275 0.966844 0.135 Uiso 1 1 calc DR U . . .
H11B H 0.299314 0.893784 1.021100 0.135 Uiso 1 1 calc R U . . .
C12 C 0.2805(14) 0.8305(14) 0.9624(12) 0.155(9) Uani 1 1 d D U . . .
H12 H 0.293(13) 0.787(7) 0.978(10) 0.232 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 S1 2.614(3) . ?
Sn1 S1 2.622(3) 3_567 ?
Sn1 S3 2.461(3) . ?
Sn1 S4 2.462(3) 4_657 ?
Sn1 O1 2.095(6) . ?
Sn1 O1 2.109(6) 4_657 ?
Sn2 S1 2.615(3) 2_665 ?
Sn2 S1 2.616(3) . ?
Sn2 S2 2.461(3) . ?
Sn2 S2 2.461(3) 2_665 ?
Sn2 O1 2.107(6) 2_665 ?
Sn2 O1 2.107(6) . ?
Sn3 S2 2.409(3) . ?
Sn3 S3 2.402(3) . ?
Sn3 S4 2.406(3) . ?
Sn3 S5 2.458(3) . ?
Sn3 O1 2.458(6) . ?
S5 C1 1.844(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.55(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.47(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N1 C5 1.42(2) . ?
N1 C6 1.35(2) . ?
N1 C8 1.42(2) . ?
N2 C4 1.35(2) . ?
N2 C6 1.35(2) . ?
N2 C11 1.49(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.38(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.447(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.51(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.48(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.49(3) . ?
C12 H12 0.98(3) . ?

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
S1 Sn1 S1 146.27(10) . 3_567 ?
S3 Sn1 S1 101.62(9) . . ?
S3 Sn1 S1 101.46(9) . 3_567 ?
S3 Sn1 S4 95.09(9) . 4_657 ?
S4 Sn1 S1 100.34(9) 4_657 3_567 ?
S4 Sn1 S1 101.74(9) 4_657 . ?
O1 Sn1 S1 78.33(17) 4_657 . ?
O1 Sn1 S1 78.98(17) . . ?
O1 Sn1 S1 78.39(17) . 3_567 ?
O1 Sn1 S1 78.02(17) 4_657 3_567 ?
O1 Sn1 S3 86.14(18) . . ?
O1 Sn1 S3 178.65(19) 4_657 . ?
O1 Sn1 S4 178.40(18) . 4_657 ?
O1 Sn1 S4 86.24(17) 4_657 4_657 ?
O1 Sn1 O1 92.5(3) . 4_657 ?
S1 Sn2 S1 146.39(11) 2_665 . ?
S2 Sn2 S1 101.52(9) 2_665 . ?
S2 Sn2 S1 100.85(9) . . ?
S2 Sn2 S1 101.53(9) . 2_665 ?
S2 Sn2 S1 100.85(9) 2_665 2_665 ?
S2 Sn2 S2 95.70(12) 2_665 . ?
O1 Sn2 S1 78.75(19) 2_665 2_665 ?
O1 Sn2 S1 78.19(19) 2_665 . ?
O1 Sn2 S1 78.19(19) . 2_665 ?
O1 Sn2 S1 78.75(19) . . ?
O1 Sn2 S2 178.28(18) 2_665 . ?
O1 Sn2 S2 85.90(17) 2_665 2_665 ?
O1 Sn2 S2 178.29(18) . 2_665 ?
O1 Sn2 S2 85.90(17) . . ?
O1 Sn2 O1 92.5(3) . 2_665 ?
S2 Sn3 S5 102.47(10) . . ?
S2 Sn3 O1 79.85(14) . . ?
S3 Sn3 S2 115.19(10) . . ?
S3 Sn3 S4 118.12(9) . . ?
S3 Sn3 S5 102.24(10) . . ?
S3 Sn3 O1 79.96(16) . . ?
S4 Sn3 S2 117.89(9) . . ?
S4 Sn3 S5 95.28(10) . . ?
S4 Sn3 O1 80.28(16) . . ?
O1 Sn3 S5 175.55(17) . . ?
Sn1 S1 Sn1 86.21(8) . 4_657 ?
Sn1 S1 Sn2 85.92(8) . . ?
Sn2 S1 Sn1 86.54(8) . 4_657 ?
Sn3 S2 Sn2 93.05(8) . . ?
Sn3 S3 Sn1 92.82(9) . . ?
Sn3 S4 Sn1 92.74(10) . 3_567 ?
C1 S5 Sn3 99.1(5) . . ?
Sn1 O1 Sn1 116.6(2) . 3_567 ?
Sn1 O1 Sn2 116.0(3) . . ?
Sn1 O1 Sn3 100.7(2) 3_567 . ?
Sn1 O1 Sn3 101.1(3) . . ?
Sn2 O1 Sn1 116.7(3) . 3_567 ?
Sn2 O1 Sn3 101.2(2) . . ?
S5 C1 H1A 109.2 . . ?
S5 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 S5 112.1(15) . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 115(2) . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 N1 C8 126.4(17) . . ?
C6 N1 C5 106.7(17) . . ?
C6 N1 C8 126.8(16) . . ?
C4 N2 C6 114(2) . . ?
C4 N2 C11 120(2) . . ?
C6 N2 C11 125.2(18) . . ?
N2 C4 H4 128.2 . . ?
N2 C4 C5 104(2) . . ?
C5 C4 H4 128.2 . . ?
N1 C5 H5 125.5 . . ?
C4 C5 N1 109.0(18) . . ?
C4 C5 H5 125.5 . . ?
N1 C6 N2 106.6(16) . . ?
N1 C6 C7 127.2(18) . . ?
N2 C6 C7 126.2(19) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 108.4 . . ?
N1 C8 H8B 108.4 . . ?
N1 C8 C9 115.7(18) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 C8 108.8(19) . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 107.8 . . ?
N2 C11 H11B 107.8 . . ?
N2 C11 C12 117.9(18) . . ?
H11A C11 H11B 107.2 . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
C11 C12 H12 111(10) . . ?

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
Sn3 S5 C1 C2 176.9(15) . . . . ?
S5 C1 C2 C3 -58(3) . . . . ?
N1 C8 C9 C10 173.5(15) . . . . ?
N2 C4 C5 N1 6(2) . . . . ?
C4 N2 C6 N1 8(2) . . . . ?
C4 N2 C6 C7 -173.3(17) . . . . ?
C4 N2 C11 C12 91(3) . . . . ?
C5 N1 C6 N2 -3.5(17) . . . . ?
C5 N1 C6 C7 177.8(15) . . . . ?
C5 N1 C8 C9 6(2) . . . . ?
C6 N1 C5 C4 -2(2) . . . . ?
C6 N1 C8 C9 -177.8(16) . . . . ?
C6 N2 C4 C5 -9(2) . . . . ?
C6 N2 C11 C12 -78(3) . . . . ?
C8 N1 C5 C4 175.0(18) . . . . ?
C8 N1 C6 N2 179.8(14) . . . . ?
C8 N1 C6 C7 1(3) . . . . ?
C11 N2 C4 C5 -179.0(17) . . . . ?
C11 N2 C6 N1 177.6(15) . . . . ?
C11 N2 C6 C7 -4(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 692 electrons were 
found in a volume of 2324Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1 [pentane] per Asymmetric Unit 
which account for 640 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.125 581.2 172.9 '4 pentane'
2 0.500 0.000 0.875 581.2 172.9 '4 pentane'
3 -0.173 0.500 0.375 581.2 172.9 '4 pentane'
4 0.500 0.249 0.625 581.2 172.9 '4 pentane'

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT342_gs133i50b           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: This is due to disorder of the organic groups that could not be 
modelled more reasonably.
;
_vrf_PLAT987_gs133i50b           
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: The Flack is 0.03, hence not >>0. TWIN refinement did not lead 
to better results. We assume the plate-type crystals suffered from the 
adherence of a small crystallite.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_ks009
_database_code_depnum_ccdc_archive 'CCDC 2281099'
loop_
_audit_author_name
_audit_author_address
'Stefanie Dehnen' 'Karlsruhe Insitute of Technology'
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C9.50 H10.33 O4 S20 Sn10, C16 H27 N2, C14 H24 N2, C10 H10 N2'
_chemical_formula_sum            'C68.50 H97.34 N8 O4 S20 Sn10'
_chemical_formula_weight         2924.97
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.7606(17)
_cell_length_b                   20.0088(19)
_cell_length_c                   21.1091(19)
_cell_angle_alpha                99.505(7)
_cell_angle_beta                 115.794(7)
_cell_angle_gamma                110.290(7)
_cell_volume                     6205.5(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10994
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    19.152
_exptl_absorpt_correction_T_max  0.9123
_exptl_absorpt_correction_T_min  0.3189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2833
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.0559
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            125372
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         76.606
_diffrn_reflns_theta_min         2.823
_diffrn_ambient_temperature      100.00
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      '4288 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13000
_reflns_number_total             25303
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)'
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         25303
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      0.844
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_olex2_refinement_description    
;
'Main problem: Owing to (even) high(er) conformational freedom 
of the hexyl groups, the electron density of some of the C atoms 
is "smeared" in space in a way that makes it impossible to localize 
them on the difference Fourier map. For the same reason, some of 
the C atoms that can be localized still have a high displacement 
tendency, so they cannot be reasonably refined using anisotropic 
displacement parameters (without producing "npd", results), nor 
does modelling of disorder help in these cases to improve the R 
values or the reasonability of the model. Here, we outline what 
we did to optimize the crystallographic data and refinement:
X-ray measurement:
We tried several ways of setting up the X-ray diffraction measurement 
for crystals of compound 3:
1. STOE StadiVari diffractometer, Cu-K\^I+- radiation (lambda = 1.54186 A), 
immediate cooling from room temperature (r.t.) to 100 K upon mounting
the crystal.
2. STOE StadiVari diffractometer, Cu-K\^I+- radiation, slow cooling from 
r.t. to 100 K up-on mounting the crystal (10 K per hour)
3. Bruker Quest diffractometer, Mo-K\^I+- radiation (lambda = 0.71073 A) 
radiation, immediate cooling from r.t. to 100 K upon mounting the 
crystal.
--> Measurement no. 1 produced the best data set. 
Refinement:
Problem 1: We cannot refine all C atoms of the alkyl chains, although 
we tried the following variations:
1. Model disorder of the alkyl chains at once 
--> The refinement did not converge with all-connected C atoms in the 
alkyl chains (except for two of the hexyl chains).
2. Refine C atoms stepwise on single or disordered positions to "build 
up" the chains atom by atom 
--> Works for some of the atoms, but not for the whole alkyl chains.
Problem 2: We cannot reasonably calculate H atoms to ride on the highly 
mobile C atoms. This applies especially to C atoms in 4- or 5-position 
of the chain if the atoms in (5- and) 6-position are missing. We tried 
all variations of HFIX together with a diversity of further SHELX commands 
in Olex to cope with the "open" connectivity of the 5th C atoms, but none 
of these refinements converged into a reasonable set of C-H bonds. The 
data is limited owing to the intrinsic problem mentioned above.
Problem 3: Some of the C atoms have large displacement parameters, owing 
to the inherent mobility of the hexyl groups. However, they are still 
connected to the alkyl chains, so we consider this kind of modelling better 
than just deleting the respective atom from the atom list, which would also 
cause a correspondingly in-creased residual electron density peak. To cope 
with this problem, we needed to reduce the s.o.f. of some of the C atoms 
below 1.0. This makes full sense, as the partially occupied site is only 
one of several disorder positions of the respective atom, with the other 
ones being non-localizable in the smeared residual electron density.'
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H6A,H6B,H12} of C6, All C(H,H) groups
 At 1.5 times of:
  {H48A,H48B,H48C} of C48, {H33A,H33B,H33C} of C33, {H63A,H63B,H63C} of C63,
  {H57A,H57B,H57C} of C57, {H29A,H29B,H29C} of C29, {H67E,H67F,H67G} of C67,
  {H17A,H17B,H17C} of C17
2. Restrained distances
 C2-C1
 1.5 with sigma of 0.02
 C22A-C23
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(N01L) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(N01V)
\\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C22A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C4(0.5) H12(0.333333) H21A(0.5) H21B(0.5) C22A(0.5) H22A(0.5)
 H22B(0.5) C22B(0.5) H22C(0.5) H22D(0.5) H66A(0.5) H66B(0.5) C67A(0.5)
 H67A(0.5) H67B(0.5) C67B(0.5) H67C(0.5) H67D(0.5) C68A(0.5) C68B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C6(H6A,H6B), C12(H12A,H12B), C18(H18A,
 H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22A(H22A,H22B),
 C22B(H22C,H22D), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C22(H22E,H22F), C59(H59A,H59B), C60(H60A,H60B),
 C62(H62A,H62B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67A(H67A,
 H67B), C67B(H67C,H67D), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
  C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C54(H54), C55(H55), C58(H58), C31(H31), C40(H40), C41(H41)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C57(H57A,H57B,H57C), C63(H63A,H63B,
 H63C), C33(H33A,H33B,H33C), C48(H48A,H48B,H48C), C67(H67E,H67F,H67G)
;
_atom_sites_solution_hydrogens   mixed
_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 0.54077(4) 0.21951(4) 0.41220(3) 0.06325(15) Uani 1 1 d . . . . .
Sn2 Sn 0.75738(3) 0.26063(3) 0.55661(3) 0.05489(13) Uani 1 1 d . . . . .
Sn3 Sn 0.97276(4) 0.30403(3) 0.70311(3) 0.06322(15) Uani 1 1 d . . . . .
Sn4 Sn 0.82586(3) 0.33604(3) 0.75096(3) 0.05696(14) Uani 1 1 d . . . . .
Sn5 Sn 0.67784(4) 0.36868(4) 0.79709(3) 0.06908(17) Uani 1 1 d . . . . .
Sn6 Sn 0.60820(3) 0.29327(3) 0.60432(3) 0.05723(14) Uani 1 1 d . . . . .
Sn7 Sn 0.70821(3) 0.41297(3) 0.52638(3) 0.05319(13) Uani 1 1 d . . . . .
Sn8 Sn 0.92598(3) 0.45614(3) 0.67464(3) 0.05143(12) Uani 1 1 d . . . . .
Sn9 Sn 0.77521(3) 0.48846(3) 0.72035(3) 0.05523(13) Uani 1 1 d . . . . .
Sn10 Sn 0.87504(4) 0.60582(3) 0.64337(3) 0.05876(14) Uani 1 1 d . . . . .
S1 S 0.40562(16) 0.12796(16) 0.28965(13) 0.0869(8) Uani 1 1 d . . . . .
S2 S 0.63974(15) 0.16468(13) 0.42766(12) 0.0690(6) Uani 1 1 d . . . . .
S3 S 0.86159(15) 0.20655(14) 0.57912(13) 0.0700(6) Uani 1 1 d . . . . .
S4 S 0.94165(14) 0.29469(14) 0.80145(12) 0.0687(6) Uani 1 1 d . . . . .
S5 S 0.79057(15) 0.32944(14) 0.85023(11) 0.0716(6) Uani 1 1 d . . . . .
S6 S 0.53939(14) 0.27731(15) 0.68109(12) 0.0716(6) Uani 1 1 d . . . . .
S7 S 0.62103(13) 0.42453(13) 0.59237(11) 0.0603(5) Uani 1 1 d . . . . .
S8 S 0.83091(12) 0.37867(12) 0.52797(10) 0.0547(4) Uani 1 1 d . . . . .
S9 S 0.83232(15) 0.62423(13) 0.73469(12) 0.0642(5) Uani 1 1 d . . . . .
S10 S 0.75677(14) 0.53831(13) 0.51225(12) 0.0627(5) Uani 1 1 d . . . . .
S11 S 0.93088(19) 0.73365(15) 0.63840(15) 0.0827(7) Uani 1 1 d . . . . .
S12 S 1.00481(14) 0.58706(13) 0.68263(12) 0.0597(5) Uani 1 1 d . . . . .
S13 S 0.92492(13) 0.48353(12) 0.79969(11) 0.0575(5) Uani 1 1 d . . . . .
S14 S 1.05511(13) 0.43081(13) 0.71166(11) 0.0594(5) Uani 1 1 d . . . . .
S15 S 1.09342(18) 0.26910(17) 0.73956(17) 0.0920(8) Uani 1 1 d . . . . .
S16 S 0.69044(13) 0.21093(13) 0.63604(11) 0.0622(5) Uani 1 1 d . . . . .
S17 S 0.6366(2) 0.3646(2) 0.89180(15) 0.1127(12) Uani 1 1 d . . . . .
S18 S 0.72739(15) 0.50129(14) 0.81171(12) 0.0680(6) Uani 1 1 d . . . . .
S19 S 0.58232(14) 0.33916(14) 0.39351(11) 0.0650(5) Uani 1 1 d . . . . .
S20 S 0.46848(14) 0.20340(14) 0.48285(12) 0.0705(6) Uani 1 1 d . . . . .
O1 O 0.6706(3) 0.3083(3) 0.5417(2) 0.0508(12) Uani 1 1 d . . . . .
O2 O 0.8555(3) 0.3443(3) 0.6668(2) 0.0483(11) Uani 1 1 d . . . . .
O3 O 0.8135(3) 0.4738(3) 0.6412(2) 0.0486(11) Uani 1 1 d . . . . .
O4 O 0.7281(3) 0.3720(3) 0.7063(2) 0.0538(12) Uani 1 1 d . . . . .
C1 C 0.5526(14) 0.3996(12) 0.8589(10) 0.220(9) Uani 1 1 d D U . . .
H1A H 0.569792 0.441725 0.903274 0.264 Uiso 1 1 calc R U . . .
H1B H 0.559055 0.422724 0.822483 0.264 Uiso 1 1 calc R U . . .
C2 C 0.4467(19) 0.3414(18) 0.8192(17) 0.40(2) Uiso 1 1 d D . . . .
H2A H 0.429697 0.358772 0.776113 0.480 Uiso 1 1 calc R U . . .
H2B H 0.453007 0.296418 0.800197 0.480 Uiso 1 1 calc R U . . .
C3 C 0.352(2) 0.293(2) 0.7939(19) 0.325(14) Uiso 1 1 d . . . . .
C4 C 0.283(2) 0.216(2) 0.724(2) 0.168(12) Uiso 0.5 1 d . . P . .
C5 C 1.0315(8) 0.1657(8) 0.7051(7) 0.126(5) Uani 1 1 d . . . . .
H5A H 0.979439 0.146944 0.652958 0.151 Uiso 1 1 calc R U . . .
H5B H 1.070533 0.143911 0.702430 0.151 Uiso 1 1 calc R U . . .
C6 C 0.9990(12) 0.1373(10) 0.7521(11) 0.192(8) Uani 1 1 d . U . . .
H6A H 0.950139 0.083714 0.721978 0.231 Uiso 1 1 calc R U . . .
H6B H 0.973670 0.168809 0.766169 0.231 Uiso 1 1 calc R U . . .
H12 H 1.03(3) 0.65(2) 0.68(2) 0.231 Uiso 0.3333 1 d . U P A 1
C7 C 1.0908(17) 0.1403(14) 0.8419(14) 0.274(11) Uiso 1 1 d . . . . .
C8 C 1.0442(10) 0.7902(8) 0.7336(8) 0.134(5) Uani 1 1 d . U . B -1
C9 C 1.0202(15) 0.8210(14) 0.7716(13) 0.221(9) Uani 1 1 d . U . . .
C10 C 1.1396(18) 0.8830(15) 0.8495(16) 0.286(12) Uiso 1 1 d . . . . .
C11 C 1.103(2) 0.896(2) 0.911(2) 0.417(19) Uani 1 1 d . U . . .
C12 C 0.4581(12) 0.1309(11) 0.2250(10) 0.195(8) Uiso 1 1 d . . . . .
H12A H 0.522034 0.146060 0.260244 0.235 Uiso 1 1 calc R U . . .
H12B H 0.430289 0.076541 0.191883 0.235 Uiso 1 1 calc R U . . .
C13 C 0.4587(16) 0.1730(15) 0.1765(15) 0.279(11) Uiso 1 1 d . . . . .
N00Z N 0.9026(5) 0.6386(5) 0.9848(4) 0.080(2) Uani 1 1 d . . . . .
N012 N 0.8363(6) 0.5874(6) 1.0388(4) 0.093(3) Uani 1 1 d . . . . .
C14 C 0.8574(8) 0.6765(7) 0.9945(6) 0.099(4) Uani 1 1 d . . . . .
H14 H 0.854251 0.717569 0.978413 0.119 Uiso 1 1 calc R U . . .
C15 C 0.8186(8) 0.6468(8) 1.0300(7) 0.111(4) Uani 1 1 d . . . . .
H15 H 0.785479 0.663580 1.045995 0.134 Uiso 1 1 calc R U . . .
C16 C 0.8888(7) 0.5830(7) 1.0129(5) 0.080(3) Uani 1 1 d . . . . .
C17 C 0.9221(7) 0.5286(6) 1.0129(5) 0.096(3) Uani 1 1 d . . . . .
H17A H 0.896223 0.495981 0.960450 0.144 Uiso 1 1 calc R U . . .
H17B H 0.905297 0.496592 1.039542 0.144 Uiso 1 1 calc R U . . .
H17C H 0.987664 0.555998 1.038619 0.144 Uiso 1 1 calc R U . . .
C18 C 0.8071(7) 0.5366(7) 1.0758(6) 0.101(4) Uani 1 1 d . . . . .
H18A H 0.857152 0.554968 1.128827 0.121 Uiso 1 1 calc R U . . .
H18B H 0.793529 0.484026 1.049164 0.121 Uiso 1 1 calc R U . . .
C19 C 0.7260(7) 0.5332(7) 1.0759(7) 0.111(4) Uani 1 1 d . . . . .
H19A H 0.677937 0.519881 1.023354 0.133 Uiso 1 1 calc R U . . .
H19B H 0.741529 0.584801 1.106838 0.133 Uiso 1 1 calc R U . . .
C20 C 0.6901(8) 0.4752(9) 1.1069(7) 0.146(6) Uani 1 1 d . . . . .
H20A H 0.673860 0.423728 1.075160 0.176 Uiso 1 1 calc R U . . .
H20B H 0.739214 0.487923 1.158785 0.176 Uiso 1 1 calc R U . . .
C21 C 0.6112(11) 0.4704(14) 1.1103(12) 0.221(12) Uani 1 1 d . . . . .
H21A H 0.636912 0.505696 1.162213 0.266 Uiso 0.5 1 calc R U P C 1
H21B H 0.585723 0.495057 1.075922 0.266 Uiso 0.5 1 calc R U P C 1
C22A C 0.5402(17) 0.4093(19) 1.0968(17) 0.153(11) Uani 0.5 1 d D U P D 1
H22A H 0.552141 0.408072 1.147055 0.183 Uiso 0.5 1 calc R U P D 1
H22B H 0.541047 0.363711 1.071102 0.183 Uiso 0.5 1 calc R U P D 1
C22B C 0.544(2) 0.4377(19) 1.0486(16) 0.128(12) Uani 0.5 1 d . . P D -1
H22C H 0.547187 0.396715 1.018245 0.153 Uiso 0.5 1 calc R U P D -1
H22D H 0.539766 0.474467 1.022812 0.153 Uiso 0.5 1 calc R U P D -1
C23 C 0.4445(11) 0.3956(11) 1.0524(11) 0.188(7) Uani 1 1 d D . . . .
C24 C 0.9526(7) 0.6527(7) 0.9464(6) 0.101(4) Uani 1 1 d . . . . .
H24A H 0.920724 0.665242 0.902348 0.121 Uiso 1 1 calc R U . . .
H24B H 0.955378 0.605650 0.927245 0.121 Uiso 1 1 calc R U . . .
C25 C 1.0483(7) 0.7193(7) 1.0009(6) 0.109(4) Uani 1 1 d . . . . .
H25A H 1.044837 0.764777 1.023376 0.130 Uiso 1 1 calc R U . . .
H25B H 1.080922 0.704718 1.042785 0.130 Uiso 1 1 calc R U . . .
C26 C 1.0997(11) 0.7407(10) 0.9646(8) 0.158(7) Uani 1 1 d . . . . .
H26A H 1.062778 0.746877 0.917669 0.190 Uiso 1 1 calc R U . . .
H26B H 1.154102 0.790819 0.999221 0.190 Uiso 1 1 calc R U . . .
C27 C 1.1251(11) 0.6864(9) 0.9467(9) 0.139(6) Uani 1 1 d . . . . .
H27A H 1.070601 0.636087 0.913378 0.166 Uiso 1 1 calc R U . . .
H27B H 1.162848 0.681093 0.994031 0.166 Uiso 1 1 calc R U . . .
C28 C 1.1791(12) 0.7062(9) 0.9057(8) 0.156(6) Uani 1 1 d . . . . .
H28A H 1.141198 0.709428 0.857198 0.187 Uiso 1 1 calc R U . . .
H28B H 1.233530 0.756629 0.938206 0.187 Uiso 1 1 calc R U . . .
C29 C 1.2038(9) 0.6490(8) 0.8918(7) 0.130(5) Uani 1 1 d . . . . .
H29A H 1.149727 0.600169 0.855381 0.195 Uiso 1 1 calc R U . . .
H29B H 1.237217 0.643026 0.939349 0.195 Uiso 1 1 calc R U . . .
H29C H 1.241668 0.664090 0.870793 0.195 Uiso 1 1 calc R U . . .
N01E N 0.3871(8) 0.3612(11) 0.5544(8) 0.164(7) Uani 1 1 d . . . . .
N010 N 0.3068(7) 0.2790(7) 0.4427(7) 0.102(3) Uani 1 1 d . . . . .
C22 C 0.5767(8) 0.5952(7) 0.7340(7) 0.117(4) Uiso 1 1 d . . . . .
H22E H 0.549060 0.615503 0.695567 0.140 Uiso 1 1 calc R U . . .
H22F H 0.612452 0.575461 0.721441 0.140 Uiso 1 1 calc R U . . .
C54 C 0.2875(10) 0.2424(11) 0.4895(9) 0.142(6) Uani 1 1 d . . . . .
H54 H 0.245412 0.190211 0.472691 0.170 Uiso 1 1 calc R U . . .
C55 C 0.3333(11) 0.2885(14) 0.5545(10) 0.184(10) Uani 1 1 d . . . . .
H55 H 0.333774 0.278968 0.597307 0.221 Uiso 1 1 calc R U . . .
C56 C 0.3674(10) 0.3506(11) 0.4870(13) 0.125(5) Uani 1 1 d . . . . .
C57 C 0.3995(8) 0.4022(8) 0.4538(9) 0.137(6) Uani 1 1 d . . . . .
H57A H 0.453788 0.402834 0.457900 0.205 Uiso 1 1 calc R U . . .
H57B H 0.413288 0.454122 0.480816 0.205 Uiso 1 1 calc R U . . .
H57C H 0.353027 0.384609 0.400221 0.205 Uiso 1 1 calc R U . . .
C58 C 0.4571(15) 0.4287(12) 0.6235(12) 0.195(8) Uiso 1 1 d . . . . .
H58 H 0.518762 0.443161 0.643524 0.234 Uiso 1 1 calc R U . . .
C59 C 0.4334(15) 0.4676(13) 0.6560(13) 0.251(10) Uiso 1 1 d . . . . .
H59A H 0.391046 0.432599 0.666182 0.301 Uiso 1 1 calc R U . . .
H59B H 0.400131 0.487595 0.620273 0.301 Uiso 1 1 calc R U . . .
C60 C 0.5150(12) 0.5410(11) 0.7367(10) 0.190(7) Uiso 1 1 d . . . . .
H60A H 0.487353 0.565017 0.756953 0.228 Uiso 1 1 calc R U . . .
H60B H 0.545299 0.520487 0.773572 0.228 Uiso 1 1 calc R U . . .
C62 C 0.6372(10) 0.6594(9) 0.8160(8) 0.160(6) Uiso 1 1 d . . . . .
H62A H 0.602251 0.682020 0.826375 0.192 Uiso 1 1 calc R U . . .
H62B H 0.659176 0.637260 0.854525 0.192 Uiso 1 1 calc R U . . .
C63 C 0.7109(13) 0.7168(11) 0.8191(11) 0.224(9) Uiso 1 1 d . . . . .
H63A H 0.690859 0.721882 0.769668 0.336 Uiso 1 1 calc R U . . .
H63B H 0.758515 0.701935 0.831660 0.336 Uiso 1 1 calc R U . . .
H63C H 0.734035 0.766031 0.858044 0.336 Uiso 1 1 calc R U . . .
C64 C 0.2692(11) 0.2422(10) 0.3635(10) 0.144(5) Uani 1 1 d . . . . .
H64A H 0.234217 0.266173 0.335736 0.172 Uiso 1 1 calc R U . . .
H64B H 0.318998 0.252546 0.354774 0.172 Uiso 1 1 calc R U . . .
C65 C 0.2140(11) 0.1634(10) 0.3325(10) 0.159(7) Uani 1 1 d . . . . .
H65A H 0.162942 0.152480 0.339767 0.191 Uiso 1 1 calc R U . . .
H65B H 0.248158 0.138843 0.360029 0.191 Uiso 1 1 calc R U . . .
C66 C 0.1752(11) 0.1259(10) 0.2428(10) 0.160(6) Uani 1 1 d . . . . .
H66A H 0.150117 0.156903 0.217722 0.192 Uiso 0.5 1 calc R U P E -1
H66B H 0.226693 0.131859 0.237478 0.192 Uiso 0.5 1 calc R U P E -1
C67A C 0.097(3) 0.138(3) 0.179(3) 0.25(2) Uiso 0.5 1 d . . P F 1
H67A H 0.111393 0.189624 0.207340 0.298 Uiso 0.5 1 calc R U P F 1
H67B H 0.043997 0.102663 0.178054 0.298 Uiso 0.5 1 calc R U P F 1
C67B C 0.113(2) 0.053(2) 0.2045(19) 0.163(13) Uiso 0.5 1 d . . P F -1
H67C H 0.053956 0.049265 0.191022 0.195 Uiso 0.5 1 calc R U P F -1
H67D H 0.126021 0.023775 0.238118 0.195 Uiso 0.5 1 calc R U P F -1
C68A C 0.043(3) 0.135(3) 0.078(3) 0.26(2) Uiso 0.5 1 d . . P F 1
C68B C 0.105(3) 0.007(2) 0.119(2) 0.225(17) Uiso 0.5 1 d . . P F -1
N01L N 0.6160(12) 0.0904(9) 0.7248(10) 0.183(6) Uani 1 1 d . U . . .
N01V N 0.6471(15) 0.0308(11) 0.6489(13) 0.207(8) Uani 1 1 d . U . . .
C30 C 0.5244(14) 0.0342(13) 0.6364(13) 0.201(8) Uani 1 1 d . U . . .
C31 C 0.5525(13) -0.0009(10) 0.5981(10) 0.163(6) Uani 1 1 d . U . . .
H31 H 0.516531 -0.038503 0.548022 0.196 Uiso 1 1 calc R U . . .
C32 C 0.6615(14) 0.0678(12) 0.7027(12) 0.155(7) Uani 1 1 d . U . . .
C33 C 0.7541(10) 0.1129(8) 0.7764(8) 0.150(5) Uiso 1 1 d . . . . .
H33A H 0.792572 0.156305 0.770863 0.224 Uiso 1 1 calc R U . . .
H33B H 0.781379 0.079058 0.787032 0.224 Uiso 1 1 calc R U . . .
H33C H 0.747631 0.132085 0.818316 0.224 Uiso 1 1 calc R U . . .
C34 C 0.5946(13) 0.1290(11) 0.7748(12) 0.195(8) Uiso 1 1 d . . . . .
C35 C 0.552(2) 0.106(2) 0.8315(19) 0.393(17) Uiso 1 1 d . . . . .
C36 C 0.7109(13) 0.0110(11) 0.6339(11) 0.197(8) Uiso 1 1 d . . . . .
H36A H 0.706091 -0.038102 0.639990 0.236 Uiso 1 1 calc R U . . .
H36B H 0.773569 0.051732 0.670678 0.236 Uiso 1 1 calc R U . . .
C37 C 0.6861(14) 0.0039(12) 0.5518(12) 0.240(9) Uiso 1 1 d . . . . .
H37A H 0.692378 0.053953 0.547662 0.288 Uiso 1 1 calc R U . . .
H37B H 0.621957 -0.034363 0.516681 0.288 Uiso 1 1 calc R U . . .
C38 C 0.7454(13) -0.0213(11) 0.5220(11) 0.217(8) Uiso 1 1 d . . . . .
H38A H 0.735240 -0.073002 0.522978 0.261 Uiso 1 1 calc R U . . .
H38B H 0.809709 0.014538 0.559978 0.261 Uiso 1 1 calc R U . . .
C39 C 0.7258(15) -0.0243(13) 0.4266(13) 0.263(10) Uiso 1 1 d . . . . .
N011 N 0.7968(8) 0.5103(6) 0.3638(6) 0.089(3) Uani 1 1 d . . . . .
N014 N 0.8749(9) 0.6330(8) 0.4100(8) 0.117(4) Uani 1 1 d . . . . .
C40 C 0.7408(12) 0.5316(11) 0.3163(10) 0.136(6) Uani 1 1 d . . . . .
H40 H 0.681553 0.499271 0.273641 0.163 Uiso 1 1 calc R U . . .
C41 C 0.7852(13) 0.6054(13) 0.3415(11) 0.156(7) Uani 1 1 d . . . . .
H41 H 0.763682 0.637365 0.319446 0.187 Uiso 1 1 calc R U . . .
C42 C 0.8749(9) 0.5667(10) 0.4186(7) 0.101(4) Uani 1 1 d . . . . .
C43 C 0.7628(8) 0.4297(7) 0.3497(6) 0.104(4) Uani 1 1 d . . . . .
H43A H 0.699979 0.407954 0.337079 0.124 Uiso 1 1 calc R U . . .
H43B H 0.798473 0.423045 0.396830 0.124 Uiso 1 1 calc R U . . .
C44 C 0.7653(8) 0.3837(7) 0.2847(6) 0.105(4) Uani 1 1 d . . . . .
H44A H 0.828263 0.406293 0.297966 0.126 Uiso 1 1 calc R U . . .
H44B H 0.730320 0.391693 0.238329 0.126 Uiso 1 1 calc R U . . .
C45 C 0.7293(11) 0.2958(8) 0.2650(8) 0.181(8) Uani 1 1 d . . . . .
H45A H 0.666947 0.272170 0.253270 0.217 Uiso 1 1 calc R U . . .
H45B H 0.728565 0.272723 0.219292 0.217 Uiso 1 1 calc R U . . .
C46 C 0.7841(12) 0.2797(9) 0.3266(8) 0.169(8) Uani 1 1 d . . . . .
H46A H 0.780380 0.298461 0.371001 0.203 Uiso 1 1 calc R U . . .
H46B H 0.847450 0.307040 0.341450 0.203 Uiso 1 1 calc R U . . .
C47 C 0.7523(11) 0.1929(11) 0.3032(8) 0.163(7) Uani 1 1 d . . . . .
H47A H 0.690096 0.165568 0.291192 0.195 Uiso 1 1 calc R U . . .
H47B H 0.753108 0.173403 0.257335 0.195 Uiso 1 1 calc R U . . .
C48 C 0.8136(11) 0.1786(11) 0.3671(9) 0.189(8) Uani 1 1 d . . . . .
H48A H 0.788948 0.123214 0.355893 0.283 Uiso 1 1 calc R U . . .
H48B H 0.819207 0.204409 0.413957 0.283 Uiso 1 1 calc R U . . .
H48C H 0.872864 0.198763 0.373305 0.283 Uiso 1 1 calc R U . . .
C49 C 0.9523(12) 0.7088(10) 0.4601(11) 0.189(9) Uani 1 1 d . . . . .
H49A H 0.993699 0.720219 0.441529 0.227 Uiso 1 1 calc R U . . .
H49B H 0.985085 0.709227 0.511856 0.227 Uiso 1 1 calc R U . . .
C50 C 0.9228(14) 0.7680(11) 0.4625(10) 0.193(8) Uani 1 1 d . . . . .
H50A H 0.876251 0.751891 0.475295 0.232 Uiso 1 1 calc R U . . .
H50B H 0.893737 0.768453 0.410719 0.232 Uiso 1 1 calc R U . . .
C51 C 0.9970(14) 0.8541(13) 0.5197(12) 0.230(9) Uiso 1 1 d . . . . .
H51A H 1.027276 0.877160 0.494515 0.277 Uiso 1 1 calc R U . . .
H51B H 1.042559 0.850953 0.564421 0.277 Uiso 1 1 calc R U . . .
C52 C 0.9682(15) 0.9177(14) 0.5530(13) 0.265(11) Uiso 1 1 d . . . . .
H52A H 0.964101 0.951380 0.523531 0.318 Uiso 1 1 calc R U . . .
H52B H 0.908271 0.888924 0.545093 0.318 Uiso 1 1 calc R U . . .
C53 C 1.0380(19) 0.9690(17) 0.6400(17) 0.313(13) Uiso 1 1 d . . . . .
C67 C 0.9481(7) 0.5630(8) 0.4768(6) 0.131(6) Uani 1 1 d . . . . .
H67E H 0.925378 0.526258 0.497448 0.196 Uiso 1 1 calc R U . . .
H67F H 0.990173 0.613889 0.517441 0.196 Uiso 1 1 calc R U . . .
H67G H 0.979049 0.546217 0.455673 0.196 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 S1 2.446(2) . ?
Sn1 S2 2.400(2) . ?
Sn1 S19 2.404(2) . ?
Sn1 S20 2.405(2) . ?
Sn1 O1 2.482(5) . ?
Sn2 S2 2.464(2) . ?
Sn2 S3 2.459(2) . ?
Sn2 S8 2.605(2) . ?
Sn2 S16 2.626(2) . ?
Sn2 O1 2.096(5) . ?
Sn2 O2 2.110(5) . ?
Sn3 S3 2.397(2) . ?
Sn3 S4 2.407(2) . ?
Sn3 S14 2.396(2) . ?
Sn3 S15 2.442(3) . ?
Sn3 O2 2.459(5) . ?
Sn4 S4 2.462(2) . ?
Sn4 S5 2.467(2) . ?
Sn4 S13 2.598(2) . ?
Sn4 S16 2.613(2) . ?
Sn4 O2 2.094(4) . ?
Sn4 O4 2.099(5) . ?
Sn5 S5 2.393(3) . ?
Sn5 S6 2.404(2) . ?
Sn5 S17 2.441(2) . ?
Sn5 S18 2.402(3) . ?
Sn5 O4 2.477(4) . ?
Sn6 S6 2.470(2) . ?
Sn6 S7 2.618(2) . ?
Sn6 S16 2.602(2) . ?
Sn6 S20 2.457(2) . ?
Sn6 O1 2.108(4) . ?
Sn6 O4 2.094(5) . ?
Sn7 S7 2.6092(19) . ?
Sn7 S8 2.609(2) . ?
Sn7 S10 2.471(2) . ?
Sn7 S19 2.465(2) . ?
Sn7 O1 2.094(5) . ?
Sn7 O3 2.110(5) . ?
Sn8 S8 2.619(2) . ?
Sn8 S12 2.455(2) . ?
Sn8 S13 2.6163(19) . ?
Sn8 S14 2.464(2) . ?
Sn8 O2 2.101(5) . ?
Sn8 O3 2.092(5) . ?
Sn9 S7 2.606(2) . ?
Sn9 S9 2.459(2) . ?
Sn9 S13 2.618(2) . ?
Sn9 S18 2.4683(19) . ?
Sn9 O3 2.103(4) . ?
Sn9 O4 2.102(5) . ?
Sn10 S9 2.410(2) . ?
Sn10 S10 2.398(2) . ?
Sn10 S11 2.445(3) . ?
Sn10 S12 2.395(2) . ?
Sn10 O3 2.472(5) . ?
S1 C12 1.998(17) . ?
S11 C8 1.923(14) . ?
S12 H12 1.2(4) . ?
S15 C5 1.805(14) . ?
S17 C1 1.852(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.621(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.47(4) . ?
C3 C4 1.56(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.467(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.90(3) . ?
C8 C9 1.25(2) . ?
C9 C10 1.86(3) . ?
C10 C11 1.73(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.43(2) . ?
N00Z C14 1.373(12) . ?
N00Z C16 1.345(12) . ?
N00Z C24 1.474(11) . ?
N012 C15 1.360(14) . ?
N012 C16 1.339(12) . ?
N012 C18 1.480(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.328(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.430(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.501(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.524(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.482(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22A 1.33(3) . ?
C21 C22B 1.20(3) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C22B 1.26(3) . ?
C22A C23 1.513(18) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C22B C23 1.81(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.536(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.472(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.391(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.589(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.409(17) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N01E C55 1.46(2) . ?
N01E C56 1.262(18) . ?
N01E C58 1.46(2) . ?
N010 C54 1.417(16) . ?
N010 C56 1.312(17) . ?
N010 C64 1.428(16) . ?
C22 H22E 0.9900 . ?
C22 H22F 0.9900 . ?
C22 C60 1.314(17) . ?
C22 C62 1.575(16) . ?
C54 H54 0.9500 . ?
C54 C55 1.22(2) . ?
C55 H55 0.9500 . ?
C56 C57 1.446(18) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.27(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.66(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.425(19) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.387(17) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.62(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67A 1.62(4) . ?
C66 C67B 1.33(3) . ?
C67A H67A 0.9900 . ?
C67A H67B 0.9900 . ?
C67A C67B 1.94(5) . ?
C67A C68A 1.91(5) . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?
C67B C68B 1.80(4) . ?
N01L C30 1.70(2) . ?
N01L C32 1.30(2) . ?
N01L C34 1.48(2) . ?
N01V C31 1.43(2) . ?
N01V C32 1.11(2) . ?
N01V C36 1.52(2) . ?
C30 C31 1.37(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.53(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.75(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.55(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.67(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.87(2) . ?
N011 C40 1.351(16) . ?
N011 C42 1.306(14) . ?
N011 C43 1.436(13) . ?
N014 C41 1.485(18) . ?
N014 C42 1.367(15) . ?
N014 C49 1.461(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.29(2) . ?
C41 H41 0.9500 . ?
C42 C67 1.427(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.549(13) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.553(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.434(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.537(19) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.493(18) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.47(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.60(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.71(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.58(3) . ?
C67 H67E 0.9800 . ?
C67 H67F 0.9800 . ?
C67 H67G 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
S1 Sn1 O1 175.07(12) . . ?
S2 Sn1 S1 102.27(9) . . ?
S2 Sn1 S19 116.18(8) . . ?
S2 Sn1 S20 118.01(8) . . ?
S2 Sn1 O1 79.44(12) . . ?
S19 Sn1 S1 103.73(8) . . ?
S19 Sn1 S20 116.21(9) . . ?
S19 Sn1 O1 79.40(12) . . ?
S20 Sn1 S1 95.28(8) . . ?
S20 Sn1 O1 79.87(11) . . ?
S2 Sn2 S8 101.54(7) . . ?
S2 Sn2 S16 101.34(7) . . ?
S3 Sn2 S2 95.88(8) . . ?
S3 Sn2 S8 101.66(7) . . ?
S3 Sn2 S16 100.43(8) . . ?
S8 Sn2 S16 146.16(7) . . ?
O1 Sn2 S2 85.96(14) . . ?
O1 Sn2 S3 177.92(13) . . ?
O1 Sn2 S8 78.87(13) . . ?
O1 Sn2 S16 78.23(13) . . ?
O1 Sn2 O2 92.25(18) . . ?
O2 Sn2 S2 178.22(14) . . ?
O2 Sn2 S3 85.90(14) . . ?
O2 Sn2 S8 78.15(13) . . ?
O2 Sn2 S16 78.20(12) . . ?
S3 Sn3 S4 116.50(8) . . ?
S3 Sn3 S15 101.07(9) . . ?
S3 Sn3 O2 80.06(12) . . ?
S4 Sn3 S15 101.52(9) . . ?
S4 Sn3 O2 79.74(11) . . ?
S14 Sn3 S3 117.86(8) . . ?
S14 Sn3 S4 116.82(8) . . ?
S14 Sn3 S15 97.36(9) . . ?
S14 Sn3 O2 80.25(12) . . ?
S15 Sn3 O2 177.62(13) . . ?
S4 Sn4 S5 95.20(8) . . ?
S4 Sn4 S13 100.91(7) . . ?
S4 Sn4 S16 101.62(8) . . ?
S5 Sn4 S13 99.87(7) . . ?
S5 Sn4 S16 101.92(7) . . ?
S13 Sn4 S16 146.88(6) . . ?
O2 Sn4 S4 86.00(13) . . ?
O2 Sn4 S5 178.46(15) . . ?
O2 Sn4 S13 78.93(14) . . ?
O2 Sn4 S16 78.77(13) . . ?
O2 Sn4 O4 92.78(17) . . ?
O4 Sn4 S4 178.75(13) . . ?
O4 Sn4 S5 86.03(13) . . ?
O4 Sn4 S13 78.60(14) . . ?
O4 Sn4 S16 78.35(14) . . ?
S5 Sn5 S6 117.19(9) . . ?
S5 Sn5 S17 96.58(10) . . ?
S5 Sn5 S18 117.49(8) . . ?
S5 Sn5 O4 79.86(12) . . ?
S6 Sn5 S17 102.75(9) . . ?
S6 Sn5 O4 79.68(12) . . ?
S17 Sn5 O4 176.36(14) . . ?
S18 Sn5 S6 116.07(8) . . ?
S18 Sn5 S17 101.37(11) . . ?
S18 Sn5 O4 79.78(13) . . ?
S6 Sn6 S7 102.36(8) . . ?
S6 Sn6 S16 100.61(8) . . ?
S16 Sn6 S7 146.07(7) . . ?
S20 Sn6 S6 95.09(7) . . ?
S20 Sn6 S7 100.31(8) . . ?
S20 Sn6 S16 102.17(8) . . ?
O1 Sn6 S6 178.36(14) . . ?
O1 Sn6 S7 77.78(14) . . ?
O1 Sn6 S16 78.58(14) . . ?
O1 Sn6 S20 86.48(14) . . ?
O4 Sn6 S6 86.09(13) . . ?
O4 Sn6 S7 78.34(15) . . ?
O4 Sn6 S16 78.67(15) . . ?
O4 Sn6 S20 178.39(15) . . ?
O4 Sn6 O1 92.35(18) . . ?
S8 Sn7 S7 146.34(6) . . ?
S10 Sn7 S7 101.69(7) . . ?
S10 Sn7 S8 100.56(7) . . ?
S19 Sn7 S7 100.32(7) . . ?
S19 Sn7 S8 102.27(7) . . ?
S19 Sn7 S10 95.69(7) . . ?
O1 Sn7 S7 78.20(13) . . ?
O1 Sn7 S8 78.81(13) . . ?
O1 Sn7 S10 178.26(14) . . ?
O1 Sn7 S19 86.04(14) . . ?
O1 Sn7 O3 92.45(18) . . ?
O3 Sn7 S7 78.34(12) . . ?
O3 Sn7 S8 78.43(13) . . ?
O3 Sn7 S10 85.83(14) . . ?
O3 Sn7 S19 178.17(13) . . ?
S12 Sn8 S8 101.66(7) . . ?
S12 Sn8 S13 101.36(7) . . ?
S12 Sn8 S14 95.29(7) . . ?
S13 Sn8 S8 145.99(6) . . ?
S14 Sn8 S8 100.31(7) . . ?
S14 Sn8 S13 102.11(7) . . ?
O2 Sn8 S8 77.95(13) . . ?
O2 Sn8 S12 178.53(13) . . ?
O2 Sn8 S13 78.39(13) . . ?
O2 Sn8 S14 86.17(13) . . ?
O3 Sn8 S8 78.48(13) . . ?
O3 Sn8 S12 86.34(14) . . ?
O3 Sn8 S13 78.38(12) . . ?
O3 Sn8 S14 178.15(14) . . ?
O3 Sn8 O2 92.19(18) . . ?
S7 Sn9 S13 145.97(7) . . ?
S9 Sn9 S7 101.48(7) . . ?
S9 Sn9 S13 101.27(7) . . ?
S9 Sn9 S18 95.57(8) . . ?
S18 Sn9 S7 100.65(7) . . ?
S18 Sn9 S13 101.95(7) . . ?
O3 Sn9 S7 78.51(13) . . ?
O3 Sn9 S9 86.13(14) . . ?
O3 Sn9 S13 78.14(13) . . ?
O3 Sn9 S18 178.23(14) . . ?
O4 Sn9 S7 78.48(13) . . ?
O4 Sn9 S9 178.37(13) . . ?
O4 Sn9 S13 78.08(13) . . ?
O4 Sn9 S18 86.03(14) . . ?
O4 Sn9 O3 92.27(18) . . ?
S9 Sn10 S11 102.21(8) . . ?
S9 Sn10 O3 79.63(11) . . ?
S10 Sn10 S9 117.32(8) . . ?
S10 Sn10 S11 97.10(9) . . ?
S10 Sn10 O3 79.99(12) . . ?
S11 Sn10 O3 177.06(12) . . ?
S12 Sn10 S9 116.67(7) . . ?
S12 Sn10 S10 116.82(7) . . ?
S12 Sn10 S11 101.25(9) . . ?
S12 Sn10 O3 79.81(12) . . ?
C12 S1 Sn1 99.6(5) . . ?
Sn1 S2 Sn2 93.49(8) . . ?
Sn3 S3 Sn2 93.19(8) . . ?
Sn3 S4 Sn4 92.92(7) . . ?
Sn5 S5 Sn4 93.29(7) . . ?
Sn5 S6 Sn6 93.10(7) . . ?
Sn7 S7 Sn6 86.54(7) . . ?
Sn9 S7 Sn6 86.21(6) . . ?
Sn9 S7 Sn7 86.57(6) . . ?
Sn2 S8 Sn7 85.94(6) . . ?
Sn2 S8 Sn8 86.69(6) . . ?
Sn7 S8 Sn8 86.21(6) . . ?
Sn10 S9 Sn9 93.22(7) . . ?
Sn10 S10 Sn7 93.27(7) . . ?
C8 S11 Sn10 101.9(5) . . ?
Sn8 S12 H12 170(10) . . ?
Sn10 S12 Sn8 93.14(7) . . ?
Sn10 S12 H12 80(10) . . ?
Sn4 S13 Sn8 86.14(6) . . ?
Sn4 S13 Sn9 86.38(6) . . ?
Sn8 S13 Sn9 86.18(6) . . ?
Sn3 S14 Sn8 92.80(7) . . ?
C5 S15 Sn3 101.5(4) . . ?
Sn4 S16 Sn2 86.08(6) . . ?
Sn6 S16 Sn2 86.27(6) . . ?
Sn6 S16 Sn4 86.17(7) . . ?
C1 S17 Sn5 100.4(4) . . ?
Sn5 S18 Sn9 93.22(8) . . ?
Sn1 S19 Sn7 93.40(7) . . ?
Sn1 S20 Sn6 93.24(7) . . ?
Sn2 O1 Sn1 101.10(19) . . ?
Sn2 O1 Sn6 116.5(2) . . ?
Sn6 O1 Sn1 100.40(18) . . ?
Sn7 O1 Sn1 101.17(18) . . ?
Sn7 O1 Sn2 116.0(2) . . ?
Sn7 O1 Sn6 117.0(2) . . ?
Sn2 O2 Sn3 100.84(18) . . ?
Sn4 O2 Sn2 116.5(2) . . ?
Sn4 O2 Sn3 101.34(18) . . ?
Sn4 O2 Sn8 116.1(2) . . ?
Sn8 O2 Sn2 116.7(2) . . ?
Sn8 O2 Sn3 100.77(17) . . ?
Sn7 O3 Sn10 100.91(18) . . ?
Sn8 O3 Sn7 116.5(2) . . ?
Sn8 O3 Sn9 116.9(2) . . ?
Sn8 O3 Sn10 100.71(17) . . ?
Sn9 O3 Sn7 116.2(2) . . ?
Sn9 O3 Sn10 101.02(18) . . ?
Sn4 O4 Sn5 100.81(18) . . ?
Sn4 O4 Sn9 116.4(2) . . ?
Sn6 O4 Sn4 116.4(2) . . ?
Sn6 O4 Sn5 101.13(18) . . ?
Sn6 O4 Sn9 116.6(2) . . ?
Sn9 O4 Sn5 100.94(19) . . ?
S17 C1 H1A 107.2 . . ?
S17 C1 H1B 107.2 . . ?
H1A C1 H1B 106.8 . . ?
C2 C1 S17 120.7(19) . . ?
C2 C1 H1A 107.2 . . ?
C2 C1 H1B 107.2 . . ?
C1 C2 H2A 92.6 . . ?
C1 C2 H2B 92.6 . . ?
H2A C2 H2B 103.0 . . ?
C3 C2 C1 172(3) . . ?
C3 C2 H2A 92.6 . . ?
C3 C2 H2B 92.6 . . ?
C2 C3 C4 127(3) . . ?
S15 C5 H5A 108.8 . . ?
S15 C5 H5B 108.8 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 S15 114.0(11) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C5 C6 C7 112.7(14) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C9 C8 S11 98.9(15) . . ?
C8 C9 C10 90.0(17) . . ?
C11 C10 C9 88.2(19) . . ?
S1 C12 H12A 104.9 . . ?
S1 C12 H12B 104.9 . . ?
H12A C12 H12B 105.8 . . ?
C13 C12 S1 129.4(16) . . ?
C13 C12 H12A 104.9 . . ?
C13 C12 H12B 104.9 . . ?
C14 N00Z C24 126.5(10) . . ?
C16 N00Z C14 107.6(10) . . ?
C16 N00Z C24 125.9(10) . . ?
C15 N012 C18 125.9(11) . . ?
C16 N012 C15 110.6(10) . . ?
C16 N012 C18 123.4(11) . . ?
N00Z C14 H14 125.3 . . ?
C15 C14 N00Z 109.3(12) . . ?
C15 C14 H14 125.3 . . ?
N012 C15 H15 127.1 . . ?
C14 C15 N012 105.7(12) . . ?
C14 C15 H15 127.1 . . ?
N00Z C16 C17 126.3(11) . . ?
N012 C16 N00Z 106.7(10) . . ?
N012 C16 C17 127.1(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N012 C18 H18A 108.9 . . ?
N012 C18 H18B 108.9 . . ?
N012 C18 C19 113.4(10) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C18 C19 C20 113.7(11) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 108.2 . . ?
C19 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C21 C20 C19 116.4(16) . . ?
C21 C20 H20A 108.2 . . ?
C21 C20 H20B 108.2 . . ?
C20 C21 H21A 104.8 . . ?
C20 C21 H21B 104.8 . . ?
H21A C21 H21B 105.8 . . ?
C22A C21 C20 130(3) . . ?
C22A C21 H21A 104.8 . . ?
C22A C21 H21B 104.8 . . ?
C22B C21 C20 111(2) . . ?
C22B C21 H21A 142.0 . . ?
C22B C21 H21B 54.3 . . ?
C22B C21 C22A 59.5(19) . . ?
C21 C22A H22A 106.2 . . ?
C21 C22A H22B 106.2 . . ?
C21 C22A C23 124(3) . . ?
H22A C22A H22B 106.4 . . ?
C22B C22A C21 54.9(19) . . ?
C22B C22A H22A 158.0 . . ?
C22B C22A H22B 91.1 . . ?
C22B C22A C23 81(2) . . ?
C23 C22A H22A 106.2 . . ?
C23 C22A H22B 106.2 . . ?
C21 C22B C22A 66(2) . . ?
C21 C22B H22C 109.1 . . ?
C21 C22B H22D 109.1 . . ?
C21 C22B C23 112(2) . . ?
C22A C22B H22C 97.7 . . ?
C22A C22B H22D 153.9 . . ?
C22A C22B C23 55.7(15) . . ?
H22C C22B H22D 107.9 . . ?
C23 C22B H22C 109.1 . . ?
C23 C22B H22D 109.1 . . ?
C22A C23 C22B 43.5(14) . . ?
N00Z C24 H24A 109.5 . . ?
N00Z C24 H24B 109.5 . . ?
N00Z C24 C25 110.8(8) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.7(10) . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 112.6(15) . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C26 C27 C28 114.3(14) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C27 110.1(14) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
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 . . ?
C55 N01E C58 123.1(18) . . ?
C56 N01E C55 107.4(16) . . ?
C56 N01E C58 129(2) . . ?
C54 N010 C64 125.3(15) . . ?
C56 N010 C54 106.6(14) . . ?
C56 N010 C64 128.1(16) . . ?
H22E C22 H22F 108.9 . . ?
C60 C22 H22E 110.8 . . ?
C60 C22 H22F 110.8 . . ?
C60 C22 C62 104.6(13) . . ?
C62 C22 H22E 110.8 . . ?
C62 C22 H22F 110.8 . . ?
N010 C54 H54 125.4 . . ?
C55 C54 N010 109.2(19) . . ?
C55 C54 H54 125.4 . . ?
N01E C55 H55 126.5 . . ?
C54 C55 N01E 106.9(16) . . ?
C54 C55 H55 126.5 . . ?
N01E C56 N010 109.9(18) . . ?
N01E C56 C57 131(2) . . ?
N010 C56 C57 118.7(19) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N01E C58 H58 120.9 . . ?
C59 C58 N01E 118(2) . . ?
C59 C58 H58 120.9 . . ?
C58 C59 H59A 108.2 . . ?
C58 C59 H59B 108.2 . . ?
C58 C59 C60 116(2) . . ?
H59A C59 H59B 107.4 . . ?
C60 C59 H59A 108.2 . . ?
C60 C59 H59B 108.2 . . ?
C22 C60 C59 117.1(16) . . ?
C22 C60 H60A 108.0 . . ?
C22 C60 H60B 108.0 . . ?
C59 C60 H60A 108.0 . . ?
C59 C60 H60B 108.0 . . ?
H60A C60 H60B 107.3 . . ?
C22 C62 H62A 110.2 . . ?
C22 C62 H62B 110.2 . . ?
H62A C62 H62B 108.5 . . ?
C63 C62 C22 107.4(14) . . ?
C63 C62 H62A 110.2 . . ?
C63 C62 H62B 110.2 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N010 C64 H64A 108.3 . . ?
N010 C64 H64B 108.3 . . ?
H64A C64 H64B 107.4 . . ?
C65 C64 N010 116.0(16) . . ?
C65 C64 H64A 108.3 . . ?
C65 C64 H64B 108.3 . . ?
C64 C65 H65A 109.0 . . ?
C64 C65 H65B 109.0 . . ?
C64 C65 C66 112.9(17) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.0 . . ?
C66 C65 H65B 109.0 . . ?
C65 C66 H66A 107.7 . . ?
C65 C66 H66B 107.7 . . ?
C65 C66 C67A 122(2) . . ?
H66A C66 H66B 107.1 . . ?
C67A C66 H66A 26.0 . . ?
C67A C66 H66B 116.8 . . ?
C67B C66 C65 119(2) . . ?
C67B C66 H66A 107.7 . . ?
C67B C66 H66B 107.7 . . ?
C67B C66 C67A 82(2) . . ?
C66 C67A H67A 100.7 . . ?
C66 C67A H67B 100.7 . . ?
C66 C67A C67B 42.6(15) . . ?
C66 C67A C68A 145(3) . . ?
H67A C67A H67B 104.4 . . ?
C67B C67A H67A 136.0 . . ?
C67B C67A H67B 70.1 . . ?
C68A C67A H67A 100.7 . . ?
C68A C67A H67B 100.7 . . ?
C68A C67A C67B 123(3) . . ?
C66 C67B C67A 55.8(18) . . ?
C66 C67B H67C 108.6 . . ?
C66 C67B H67D 108.6 . . ?
C66 C67B C68B 115(3) . . ?
C67A C67B H67C 65.8 . . ?
C67A C67B H67D 154.9 . . ?
H67C C67B H67D 107.6 . . ?
C68B C67B C67A 96(2) . . ?
C68B C67B H67C 108.6 . . ?
C68B C67B H67D 108.6 . . ?
C32 N01L C30 87.6(17) . . ?
C32 N01L C34 160(2) . . ?
C34 N01L C30 112.2(18) . . ?
C31 N01V C36 127(2) . . ?
C32 N01V C31 105(2) . . ?
C32 N01V C36 128(3) . . ?
C31 C30 N01L 106.0(18) . . ?
N01V C31 H31 127.2 . . ?
C30 C31 N01V 105.6(19) . . ?
C30 C31 H31 127.2 . . ?
N01L C32 C33 99(2) . . ?
N01V C32 N01L 136(3) . . ?
N01V C32 C33 125(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N01L C34 C35 137(2) . . ?
N01V C36 H36A 109.9 . . ?
N01V C36 H36B 109.9 . . ?
N01V C36 C37 108.7(17) . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C36 C37 H37A 108.1 . . ?
C36 C37 H37B 108.1 . . ?
C36 C37 C38 116.8(17) . . ?
H37A C37 H37B 107.3 . . ?
C38 C37 H37A 108.1 . . ?
C38 C37 H37B 108.1 . . ?
C37 C38 H38A 107.4 . . ?
C37 C38 H38B 107.4 . . ?
C37 C38 C39 119.7(15) . . ?
H38A C38 H38B 106.9 . . ?
C39 C38 H38A 107.4 . . ?
C39 C38 H38B 107.4 . . ?
C40 N011 C43 116.8(14) . . ?
C42 N011 C40 115.1(14) . . ?
C42 N011 C43 128.0(13) . . ?
C42 N014 C41 103.4(14) . . ?
C42 N014 C49 122.7(17) . . ?
C49 N014 C41 133.8(18) . . ?
N011 C40 H40 127.5 . . ?
C41 C40 N011 105.0(18) . . ?
C41 C40 H40 127.5 . . ?
N014 C41 H41 125.0 . . ?
C40 C41 N014 109.9(18) . . ?
C40 C41 H41 125.0 . . ?
N011 C42 N014 106.6(14) . . ?
N011 C42 C67 128.5(16) . . ?
N014 C42 C67 124.9(15) . . ?
N011 C43 H43A 108.8 . . ?
N011 C43 H43B 108.8 . . ?
N011 C43 C44 113.8(9) . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C43 C44 H44A 107.9 . . ?
C43 C44 H44B 107.9 . . ?
C43 C44 C45 117.6(10) . . ?
H44A C44 H44B 107.2 . . ?
C45 C44 H44A 107.9 . . ?
C45 C44 H44B 107.9 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.2(13) . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C45 C46 C47 110.2(14) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C46 C47 H47A 109.9 . . ?
C46 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 C46 108.8(15) . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N014 C49 H49A 109.6 . . ?
N014 C49 H49B 109.6 . . ?
N014 C49 C50 110.2(17) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
C49 C50 H50A 107.8 . . ?
C49 C50 H50B 107.8 . . ?
C49 C50 C51 117.9(19) . . ?
H50A C50 H50B 107.2 . . ?
C51 C50 H50A 107.8 . . ?
C51 C50 H50B 107.8 . . ?
C50 C51 H51A 107.1 . . ?
C50 C51 H51B 107.1 . . ?
C50 C51 C52 121.0(17) . . ?
H51A C51 H51B 106.8 . . ?
C52 C51 H51A 107.1 . . ?
C52 C51 H51B 107.1 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 C51 112(2) . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C42 C67 H67E 109.5 . . ?
C42 C67 H67F 109.5 . . ?
C42 C67 H67G 109.5 . . ?
H67E C67 H67F 109.5 . . ?
H67E C67 H67G 109.5 . . ?
H67F C67 H67G 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
Sn3 S15 C5 C6 -75.6(11) . . . . ?
Sn5 S17 C1 C2 108.2(17) . . . . ?
S11 C8 C9 C10 -170.0(11) . . . . ?
S15 C5 C6 C7 -77.5(15) . . . . ?
C8 C9 C10 C11 -159(2) . . . . ?
N00Z C14 C15 N012 -3.1(14) . . . . ?
N00Z C24 C25 C26 -175.4(12) . . . . ?
N012 C18 C19 C20 174.4(10) . . . . ?
C14 N00Z C16 N012 0.1(11) . . . . ?
C14 N00Z C16 C17 178.5(10) . . . . ?
C14 N00Z C24 C25 84.0(13) . . . . ?
C15 N012 C16 N00Z -2.0(12) . . . . ?
C15 N012 C16 C17 179.5(10) . . . . ?
C15 N012 C18 C19 23.5(16) . . . . ?
C16 N00Z C14 C15 1.9(13) . . . . ?
C16 N00Z C24 C25 -100.1(12) . . . . ?
C16 N012 C15 C14 3.2(14) . . . . ?
C16 N012 C18 C19 -160.3(10) . . . . ?
C18 N012 C15 C14 179.8(10) . . . . ?
C18 N012 C16 N00Z -178.7(8) . . . . ?
C18 N012 C16 C17 2.8(16) . . . . ?
C18 C19 C20 C21 178.6(13) . . . . ?
C19 C20 C21 C22A 142(3) . . . . ?
C19 C20 C21 C22B 75(3) . . . . ?
C20 C21 C22A C22B -93(3) . . . . ?
C20 C21 C22A C23 -137(3) . . . . ?
C20 C21 C22B C22A 125(3) . . . . ?
C20 C21 C22B C23 155.8(16) . . . . ?
C21 C22A C22B C23 -145(3) . . . . ?
C21 C22A C23 C22B 35(2) . . . . ?
C21 C22B C23 C22A -35(3) . . . . ?
C22A C21 C22B C23 31(2) . . . . ?
C22B C21 C22A C23 -44(3) . . . . ?
C23 C22A C22B C21 145(3) . . . . ?
C24 N00Z C14 C15 178.4(10) . . . . ?
C24 N00Z C16 N012 -176.5(8) . . . . ?
C24 N00Z C16 C17 2.0(16) . . . . ?
C24 C25 C26 C27 -72.1(18) . . . . ?
C25 C26 C27 C28 178.7(12) . . . . ?
C26 C27 C28 C29 178.5(16) . . . . ?
N01E C58 C59 C60 176.8(16) . . . . ?
N010 C54 C55 N01E 0(2) . . . . ?
N010 C64 C65 C66 -179.2(12) . . . . ?
C54 N010 C56 N01E 0.5(15) . . . . ?
C54 N010 C56 C57 -179.4(11) . . . . ?
C54 N010 C64 C65 -4(2) . . . . ?
C55 N01E C56 N010 -0.3(17) . . . . ?
C55 N01E C56 C57 179.6(13) . . . . ?
C55 N01E C58 C59 -77(3) . . . . ?
C56 N01E C55 C54 0(2) . . . . ?
C56 N01E C58 C59 111(2) . . . . ?
C56 N010 C54 C55 -1(2) . . . . ?
C56 N010 C64 C65 172.6(14) . . . . ?
C58 N01E C55 C54 -173.9(17) . . . . ?
C58 N01E C56 N010 173.1(16) . . . . ?
C58 N01E C56 C57 -7(3) . . . . ?
C58 C59 C60 C22 60(3) . . . . ?
C60 C22 C62 C63 174.4(15) . . . . ?
C62 C22 C60 C59 174.1(14) . . . . ?
C64 N010 C54 C55 176.9(16) . . . . ?
C64 N010 C56 N01E -176.8(13) . . . . ?
C64 N010 C56 C57 3.2(19) . . . . ?
C64 C65 C66 C67A -74(3) . . . . ?
C64 C65 C66 C67B -172(2) . . . . ?
C65 C66 C67A C67B -119(3) . . . . ?
C65 C66 C67A C68A 159(5) . . . . ?
C65 C66 C67B C67A 122(2) . . . . ?
C65 C66 C67B C68B -158(2) . . . . ?
C67A C66 C67B C68B 80(3) . . . . ?
C67B C66 C67A C68A -82(6) . . . . ?
N01L C30 C31 N01V -4(2) . . . . ?
N01V C36 C37 C38 -177.5(16) . . . . ?
C30 N01L C32 N01V 3(3) . . . . ?
C30 N01L C32 C33 179.8(11) . . . . ?
C30 N01L C34 C35 83(3) . . . . ?
C31 N01V C32 N01L -6(3) . . . . ?
C31 N01V C32 C33 177.8(14) . . . . ?
C31 N01V C36 C37 42(3) . . . . ?
C32 N01L C30 C31 1.7(17) . . . . ?
C32 N01L C34 C35 -92(5) . . . . ?
C32 N01V C31 C30 5(2) . . . . ?
C32 N01V C36 C37 -145(2) . . . . ?
C34 N01L C30 C31 -176.7(15) . . . . ?
C34 N01L C32 N01V 179(4) . . . . ?
C34 N01L C32 C33 -5(5) . . . . ?
C36 N01V C31 C30 179.9(18) . . . . ?
C36 N01V C32 N01L 179.8(19) . . . . ?
C36 N01V C32 C33 4(4) . . . . ?
C36 C37 C38 C39 -175.6(16) . . . . ?
N011 C40 C41 N014 -1(2) . . . . ?
N011 C43 C44 C45 -179.7(12) . . . . ?
N014 C49 C50 C51 174.9(14) . . . . ?
C40 N011 C42 N014 0.2(13) . . . . ?
C40 N011 C42 C67 -179.4(12) . . . . ?
C40 N011 C43 C44 79.6(14) . . . . ?
C41 N014 C42 N011 -0.6(12) . . . . ?
C41 N014 C42 C67 179.1(11) . . . . ?
C41 N014 C49 C50 29(2) . . . . ?
C42 N011 C40 C41 0.4(19) . . . . ?
C42 N011 C43 C44 -102.7(12) . . . . ?
C42 N014 C41 C40 0.9(18) . . . . ?
C42 N014 C49 C50 -153.3(13) . . . . ?
C43 N011 C40 C41 178.4(13) . . . . ?
C43 N011 C42 N014 -177.5(9) . . . . ?
C43 N011 C42 C67 2.8(17) . . . . ?
C43 C44 C45 C46 -65.2(18) . . . . ?
C44 C45 C46 C47 -174.9(12) . . . . ?
C45 C46 C47 C48 177.0(14) . . . . ?
C49 N014 C41 C40 178.5(15) . . . . ?
C49 N014 C42 N011 -178.6(10) . . . . ?
C49 N014 C42 C67 1.1(17) . . . . ?
C49 C50 C51 C52 -155.5(18) . . . . ?
C50 C51 C52 C53 139(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 83 electrons were 
found in a volume of 1007Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C5H12] per Asymmetric Unit 
which account for 84 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 1006.7 82.6 '2 pentane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT201_ks009               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Report
RESPONSE: Some atoms needed to be modelled using isotropic dicplacement
parameters owing to limited localization of the organic groups.
;
_vrf_PLAT234_ks009               
;
PROBLEM: Large Hirshfeld Difference C26      --C27      .       0.30 Ang.  
RESPONSE: This is due to disorder of the organic groups that could not be 
modelled more reasonably.
;
_vrf_PLAT241_ks009               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         C2 Check 
RESPONSE: This is due to disorder of the organic groups that could not be 
modelled more reasonably.
;
_vrf_PLAT242_ks009               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C22 Check 
RESPONSE: This is due to disorder of the organic groups that could not be 
modelled more reasonably.
;
_vrf_PLAT260_ks009               
;
PROBLEM: Large Average Ueq of Residue Including       C10      0.419 Check 
RESPONSE: This is due to disorder of the organic groups that could not be 
modelled more reasonably.
;
_vrf_PLAT315_ks009               
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C9 Check 
RESPONSE: It was not reasonable to calculate H atoms on a C atom with 
low precision in its localization.
;
_vrf_PLAT342_ks009               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03134 Ang.  
RESPONSE: This is due to disorder of the organic groups that could not be 
modelled more reasonably.
;
_vrf_PLAT360_ks009               
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C22      - C60      .       1.31 Ang.  
RESPONSE: This is due to disorder of the organic groups that could not be 
modelled more reasonably.
;
_vrf_PLAT362_ks009               
;
PROBLEM: Short  C(sp3)-C(sp2) Bond  C58      - C59      .       1.27 Ang.  
RESPONSE: This is due to disorder of the organic groups that could not be 
modelled more reasonably.
;
_vrf_PLAT722_ks009               
;
PROBLEM: Angle   Calc       77.00, Rep      80(10) Dev...       3.00 Degree
RESPONSE: This is due to disorder of the organic groups.
;
_vrf_PLAT919_ks009               
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: This is due to the geometry of our measurement device, but does not 
affect the validation of the data and the correctness of the refinement result.
;
_vrf_PLAT934_ks009               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check 
RESPONSE: This is due to disorder of the organic groups that could not be 
modelled more reasonably.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_bp149b
_database_code_depnum_ccdc_archive 'CCDC 2281098'
loop_
_audit_author_name
_audit_author_address
'Stefanie Dehnen' 'Karlsruhe Insitute of Technology'
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C8 H8 O4 S20 Sn10, C12 H18 N2, C11 H13 N2, C9.46 H12.24 N2, C5.8063 H4.81608 N2'
_chemical_formula_sum            'C49.67 H56.06 N8 O4 S20 Sn10'
_chemical_formula_weight         2657.16
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.5954(4)
_cell_length_b                   19.2861(5)
_cell_length_c                   19.7915(5)
_cell_angle_alpha                99.744(2)
_cell_angle_beta                 112.258(2)
_cell_angle_gamma                110.568(2)
_cell_volume                     6073.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15936
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.089
_exptl_absorpt_coefficient_mu    19.510
_exptl_absorpt_correction_T_max  0.7942
_exptl_absorpt_correction_T_min  0.0868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2524
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.0541
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            135107
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         2.793
_diffrn_ambient_temperature      100.00
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 5293 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10196
_reflns_number_total             21685
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         21685
_refine_ls_number_restraints     233
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      0.826
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1007P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1632
_refine_special_details          ?
_olex2_refinement_description    
;
'Main problem: Owing to high conformational freedom of the pentyl 
groups, the electron density of some of the C atoms is "smeared" 
in space in a way that makes it impossible to localize them on the 
difference Fourier map. For the same reason, some of the C atoms that 
can be localized still have a high displacement tendency, so they 
cannot be reasonably refined using anisotropic displacement parameters 
(without producing "npd", results), nor does modelling of disorder help 
in these cases to improve the R values or the reasonability of the model. 
Here, we outline what we did to optimize the crystallographic data and 
refinement:
X-ray measurement:
We tried several ways of setting up the X-ray diffraction measurement 
for crystals of compound 2:
1. STOE StadiVari diffractometer, Cu-K\^I+- radiation (lambda = 1.54186 A), immediate 
cooling from room temperature (r.t.) to 100 K upon mounting the crystal.
2. STOE StadiVari diffractometer, Cu-K\^I+- radiation, slow cooling from r.t. 
to 100 K up-on mounting the crystal (10 K per hour)
3. Bruker Quest diffractometer, Mo-K\^I+- radiation (lambda = 0.71073 A) radiation, 
immediate cooling from r.t. to 100 K upon mounting the crystal.
--> Measurement no. 1 produced the best data set. 
Refinement:
Problem 1: We cannot refine all C atoms of the alkyl chains, although we 
tried the following variations:
1. Model disorder of the alkyl chains at once 
--> The refinement did not converge with all-connected C atoms in the alkyl 
chains
2. Refine C atoms stepwise on single or disordered positions to "build up" 
the chains atom by atom 
--> Works for some of the atoms, but not for the whole alkyl chains.
Problem 2: We cannot reasonably calculate H atoms to ride on the highly mobile 
C atoms. This applies especially to C atoms in 4-position of the chain if the 
atoms in 5-position are missing. We tried all variations of HFIX together with 
a diversity of further SHELX commands in Olex to cope with the open 
connectivity of the 5th C atoms, but none of these refinements converged into 
a reasonable set of C-H bonds. The data is limited owing to the intrinsic problem 
mentioned above.
Problem 3: In one of the imidazole rings, N atoms cannot be refined using 
anisotropic displacement parameters (hence, produces npd results), owing to the 
uncertainty of the C atoms attached. None of the known SHELX commands helps, so we 
decided to refine these atoms using isotropic displacement parameters, which is 
often found in the literature (in many cases also for entire organic groups).
Problem 4: Some of the C atoms have large displacement parameters, owing to the 
inherent mobility of the pentyl groups. However, they are still connected to the 
alkyl chains, so we consider this kind of modelling better than just deleting the 
respective atom from the atom list, which would also cause a correspondingly 
increased residual electron density peak.'
1. Restrained distances
 C6_6-C7_6 = C7_6-C8_6 = C8_6-C9_6 = C9_6-C10_6
 1.52 with sigma of 0.02
 C6_7-C7_7 = C7_7-C8_7 = C8_7-C9_7 = C9_7-C10_7
 1.52 with sigma of 0.02
 C6_8-C7_8 = C7_8-C8_8 = C8_8-C9_8 = C9_8-C10_8
 1.52 with sigma of 0.02
 C6_9-C7_9
 1.52 with sigma of 0.02
 C6_10-C7_10 = C7_10-C8_10 = C8_10-C9_10 = C9_10-C10_10
 1.52 with sigma of 0.02
 C4_11-C5_11
 1.52 with sigma of 0.02
 C6_6-C8_6 = C7_6-C9_6 = C8_6-C10_6
 2.54 with sigma of 0.04
 C6_7-C8_7 = C7_7-C9_7 = C8_7-C10_7
 2.54 with sigma of 0.04
 C6_8-C8_8 = C7_8-C9_8 = C8_8-C10_8
 2.54 with sigma of 0.04
 C6_10-C8_10 = C7_10-C9_10 = C8_10-C10_10
 2.54 with sigma of 0.04
2. Restrained planarity
 with sigma of 0.1
 N1A, N2A, C1A, C2A, C3A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
Uanis(N2_2) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(C7_10) \\sim Ueq, Uanis(C8_10) \\sim Ueq, Uanis(C9_10) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7_10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of
0.002
4. Rigid body (RIGU) restrains
 N1_1, N2_1, C1_1, C2_1, C3_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_2, N2_2, C1_2, C2_2, C3_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_4, N2_4, C1_4, C2_4, C3_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6_5, C7_5, C8_5, C9_5, C10_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6_6, C7_6, C8_6, C9_6, C10_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6_7, C7_7, C8_7, C9_7, C10_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6_8, C7_8, C8_8, C9_8, C10_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6_9, C7_9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4_11, C5_11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6_10, C7_10, C8_10, C9_10, C10_10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H1)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(C3A)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), N1(H1), C2(H2), C3(H3), C2(H2), C3(H3)
6.c Idealised Me refined as rotating group:
 C01M(H01D,H01E,H01F), C01B(H01A,H01B,H01C), C01O(H01G,H01H,H01I), C10(H10A,
 H10B,H10C)
;
_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 0.37983(4) 0.21256(4) 0.60548(4) 0.0996(2) Uani 1 1 d . . . . .
Sn2 Sn 0.26072(4) 0.29406(3) 0.49503(4) 0.09030(19) Uani 1 1 d . . . . .
Sn3 Sn 0.14375(4) 0.37760(4) 0.38707(4) 0.1027(2) Uani 1 1 d . . . . .
Sn4 Sn 0.10516(3) 0.31823(3) 0.53380(3) 0.08386(17) Uani 1 1 d . . . . .
Sn5 Sn 0.07063(4) 0.26034(3) 0.68179(4) 0.08609(18) Uani 1 1 d . . . . .
Sn6 Sn 0.22443(3) 0.23461(3) 0.64449(3) 0.08262(17) Uani 1 1 d . . . . .
Sn7 Sn 0.41066(3) 0.40397(3) 0.69486(4) 0.08879(19) Uani 1 1 d . . . . .
Sn8 Sn 0.29171(4) 0.48747(3) 0.58489(4) 0.08905(19) Uani 1 1 d . . . . .
Sn9 Sn 0.25503(3) 0.42779(3) 0.73426(3) 0.08340(17) Uani 1 1 d . . . . .
Sn10 Sn 0.44021(4) 0.59456(4) 0.78319(4) 0.0962(2) Uani 1 1 d . . . . .
S1 S 0.32607(16) 0.20987(14) 0.47405(16) 0.1049(8) Uani 1 1 d . . . . .
S2 S 0.20143(17) 0.29183(15) 0.36062(15) 0.1090(8) Uani 1 1 d . . . . .
S3 S 0.02407(15) 0.31989(15) 0.40468(15) 0.1003(7) Uani 1 1 d . . . . .
S4 S -0.01373(13) 0.26153(13) 0.55749(14) 0.0909(6) Uani 1 1 d . . . . .
S5 S 0.12152(13) 0.16310(13) 0.68343(14) 0.0896(6) Uani 1 1 d . . . . .
S6 S 0.28210(14) 0.13957(13) 0.64378(15) 0.0944(7) Uani 1 1 d . . . . .
S7 S 0.12923(13) 0.19509(12) 0.49561(13) 0.0853(6) Uani 1 1 d . . . . .
S8 S 0.39080(14) 0.43303(13) 0.56631(15) 0.0942(7) Uani 1 1 d . . . . .
S9 S 0.17192(13) 0.46606(13) 0.62103(14) 0.0881(6) Uani 1 1 d . . . . .
S10 S 0.33890(13) 0.34928(13) 0.77460(13) 0.0875(6) Uani 1 1 d . . . . .
S11 S 0.16032(14) 0.38352(14) 0.78897(14) 0.0954(7) Uani 1 1 d . . . . .
S12 S 0.49506(15) 0.33359(15) 0.70331(17) 0.1095(8) Uani 1 1 d . . . . .
S13 S 0.23734(16) 0.51420(15) 0.46287(16) 0.1040(7) Uani 1 1 d . . . . .
S14 S 0.38915(15) 0.62638(13) 0.66801(15) 0.1005(7) Uani 1 1 d . . . . .
S15 S 0.34827(14) 0.55741(14) 0.83838(14) 0.0998(7) Uani 1 1 d . . . . .
S16 S 0.52673(14) 0.53036(14) 0.79343(15) 0.1035(8) Uani 1 1 d . . . . .
S17 S 0.54622(17) 0.72427(15) 0.88075(18) 0.1218(9) Uani 1 1 d . . . . .
S18 S 0.0846(2) 0.3960(2) 0.26358(18) 0.1452(11) Uani 1 1 d . . . . .
S19 S 0.44478(19) 0.12657(17) 0.5924(2) 0.1401(11) Uani 1 1 d . . . . .
S20 S -0.04154(15) 0.20575(15) 0.71372(15) 0.1015(7) Uani 1 1 d . . . . .
O00V O 0.1762(3) 0.3170(3) 0.6441(3) 0.0769(14) Uani 1 1 d . . . . .
O00W O 0.3094(3) 0.2969(3) 0.6100(3) 0.0861(15) Uani 1 1 d . . . . .
O00X O 0.3356(3) 0.4607(3) 0.6864(3) 0.0817(15) Uani 1 1 d . . . . .
O00Y O 0.2092(3) 0.3676(3) 0.5178(3) 0.0838(15) Uani 1 1 d . . . . .
C1 C 0.4775(9) 0.7762(10) 0.8768(9) 0.181(5) Uiso 1 1 d . . . . .
C01M C -0.0481(8) 0.4674(7) 0.5566(11) 0.221(9) Uani 1 1 d . . . . .
H01D H -0.024872 0.451132 0.524487 0.331 Uiso 1 1 calc R U . . .
H01E H -0.002938 0.504581 0.608155 0.331 Uiso 1 1 calc R U . . .
H01F H -0.080623 0.492954 0.531601 0.331 Uiso 1 1 calc R U . . .
C2 C 0.5287(18) 0.8504(18) 0.9480(17) 0.363(14) Uiso 1 1 d . . . . .
C3 C 0.4533(16) 0.0824(16) 0.6898(15) 0.295(11) Uiso 1 1 d . . . . .
C4 C 0.5167(13) 0.1480(13) 0.7441(12) 0.240(8) Uiso 1 1 d . . . . .
C5 C 0.0000(11) 0.2877(11) 0.1936(11) 0.236(7) Uiso 1 1 d . . . . .
N1A N 0.4388(8) 0.6424(8) 0.4797(8) 0.184(4) Uiso 1 1 d . . . A 1
N2A N 0.3507(13) 0.6255(14) 0.3793(14) 0.320(9) Uiso 1 1 d . . . A 1
C1A C 0.3857(11) 0.5880(11) 0.4075(12) 0.068(5) Uiso 0.398(7) 1 d . . P A 1
C01J C 0.3813(8) 0.5040(8) 0.3820(8) 0.162(5) Uiso 1 1 d . . . . .
C2A C 0.4314(17) 0.7153(15) 0.4874(18) 0.099(9) Uani 0.398(7) 1 d . . P A 1
C3A C 0.3783(17) 0.6993(11) 0.4252(19) 0.106(10) Uani 0.398(7) 1 d . . P A 1
C47 C 0.2740(15) 0.5720(15) 0.2701(15) 0.319(11) Uiso 1 1 d . . . . .
C01B C -0.0635(7) 0.0387(6) 0.4736(7) 0.145(4) Uani 1 1 d . . . . .
H01A H -0.085013 -0.016299 0.441555 0.218 Uiso 1 1 calc R U . . .
H01B H -0.022170 0.049393 0.526466 0.218 Uiso 1 1 calc R U . . .
H01C H -0.037627 0.074097 0.450794 0.218 Uiso 1 1 calc R U . . .
C6 C -0.1882(14) 0.0619(13) 0.2212(13) 0.287(10) Uiso 1 1 d . . . . .
C11 C -0.0732(13) 0.0980(12) 0.2479(12) 0.265(9) Uiso 1 1 d . . . . .
C01O C 0.4162(8) 0.3945(8) 0.9908(8) 0.175(5) Uiso 1 1 d . . . . .
H01G H 0.386273 0.387811 1.021131 0.263 Uiso 1 1 calc R U . . .
H01H H 0.401903 0.426585 0.959683 0.263 Uiso 1 1 calc R U . . .
H01I H 0.475927 0.420950 1.026187 0.263 Uiso 1 1 calc R U . . .
C7 C 0.5167(14) 0.3467(13) 0.9355(12) 0.265(9) Uiso 1 1 d . . . . .
N1_1 N -0.1584(6) 0.0364(6) 0.5232(7) 0.150(3) Uani 1 1 d D . . . .
N2_1 N -0.1760(9) 0.0735(6) 0.4330(8) 0.190(5) Uani 1 1 d D . . . .
C1_1 C -0.1237(12) 0.0505(8) 0.4762(10) 0.194(7) Uani 1 1 d D . . . .
C2_1 C -0.2288(7) 0.0489(8) 0.5086(7) 0.149(5) Uani 1 1 d D . . . .
H2_1 H -0.261638 0.039416 0.534358 0.179 Uiso 1 1 calc R U . . .
C3_1 C -0.2383(8) 0.0769(8) 0.4513(8) 0.152(5) Uani 1 1 d D . . . .
H3_1 H -0.277555 0.094967 0.427745 0.183 Uiso 1 1 calc R U . . .
N1_2 N 0.3239(7) 0.2573(6) 0.9019(6) 0.134(3) Uani 1 1 d D . . . .
H1_2 H 0.279374 0.253391 0.905399 0.160 Uiso 0.108(12) 1 calc R U P B 2
N2_2 N 0.4405(7) 0.3003(7) 0.9212(6) 0.146(3) Uani 1 1 d D U . . .
C1_2 C 0.3929(9) 0.3171(8) 0.9390(7) 0.148(5) Uani 1 1 d D . . . .
C2_2 C 0.3269(8) 0.1980(7) 0.8543(7) 0.140(4) Uani 1 1 d D . . . .
H2_2 H 0.282550 0.147253 0.820456 0.168 Uiso 1 1 calc R U . . .
C3_2 C 0.4003(8) 0.2249(7) 0.8650(7) 0.136(4) Uani 1 1 d D . . . .
H3_2 H 0.423080 0.199774 0.840631 0.163 Uiso 1 1 calc R U . . .
N1_4 N -0.1670(7) 0.3431(6) 0.5089(7) 0.124(3) Uani 1 1 d D . . . .
N2_4 N -0.0879(8) 0.3839(8) 0.6278(8) 0.163(5) Uani 1 1 d D . . . .
C1_4 C -0.0997(9) 0.4001(9) 0.5647(9) 0.146(5) Uani 1 1 d D . . . .
C2_4 C -0.2039(7) 0.2858(6) 0.5373(7) 0.128(4) Uani 1 1 d D . . . .
H2_4 H -0.255171 0.239119 0.507805 0.154 Uiso 1 1 calc R U . . .
C3_4 C -0.1547(9) 0.3093(9) 0.6106(8) 0.156(5) Uani 1 1 d D . . . .
H3_4 H -0.161022 0.283053 0.645892 0.187 Uiso 1 1 calc R U . . .
C6_5 C 0.5046(10) 0.6290(9) 0.5467(9) 0.105(5) Uiso 0.602(7) 1 d . . P A 1
H6A_5 H 0.474164 0.580981 0.555095 0.126 Uiso 0.602(7) 1 calc R U P A 1
H6B_5 H 0.541156 0.618293 0.527683 0.126 Uiso 0.602(7) 1 calc R U P A 1
C7_5 C 0.5534(10) 0.6894(10) 0.6171(10) 0.113(5) Uiso 0.602(7) 1 d . . P A 1
H7A_5 H 0.517711 0.701054 0.636812 0.136 Uiso 0.602(7) 1 calc R U P A 1
H7B_5 H 0.585910 0.737402 0.610038 0.136 Uiso 0.602(7) 1 calc R U P A 1
C8_5 C 0.6094(10) 0.6705(10) 0.6739(9) 0.111(5) Uiso 0.602(7) 1 d . . P A 1
H8A_5 H 0.575987 0.621270 0.678701 0.134 Uiso 0.602(7) 1 calc R U P A 1
H8B_5 H 0.644691 0.659292 0.653397 0.134 Uiso 0.602(7) 1 calc R U P A 1
C9_5 C 0.6609(11) 0.7274(10) 0.7482(10) 0.121(6) Uiso 0.602(7) 1 d . . P A 1
H9A_5 H 0.627072 0.736648 0.771898 0.145 Uiso 0.602(7) 1 calc R U P A 1
H9B_5 H 0.694032 0.777832 0.745038 0.145 Uiso 0.602(7) 1 calc R U P A 1
C10_5 C 0.7189(13) 0.6986(12) 0.7990(12) 0.151(8) Uiso 0.602(7) 1 d . . P A 1
C6_6 C 0.0133(6) 0.1983(6) 0.8067(5) 0.120(3) Uani 1 1 d D . . . .
H6A_6 H 0.036132 0.160918 0.799386 0.144 Uiso 1 1 calc R U . . .
H6B_6 H 0.060472 0.250651 0.842280 0.144 Uiso 1 1 calc R U . . .
C7_6 C -0.0401(7) 0.1710(9) 0.8433(8) 0.193(7) Uani 1 1 d D . . . .
H7A_6 H -0.090747 0.122105 0.804966 0.232 Uiso 1 1 calc R U . . .
H7B_6 H -0.057420 0.211721 0.856187 0.232 Uiso 1 1 calc R U . . .
C8_6 C 0.0026(10) 0.1543(11) 0.9191(9) 0.238(8) Uani 1 1 d D . . . .
H8A_6 H 0.020667 0.114412 0.905956 0.285 Uiso 1 1 calc R U . . .
H8B_6 H 0.052969 0.203555 0.957167 0.285 Uiso 1 1 calc R U . . .
C9_6 C -0.0484(11) 0.1258(13) 0.9583(9) 0.267(10) Uani 1 1 d D . . . .
H9A_6 H -0.094800 0.072411 0.924857 0.321 Uiso 1 1 calc R U . . .
H9B_6 H -0.071676 0.162059 0.968183 0.321 Uiso 1 1 calc R U . . .
C10_6 C 0.0090(13) 0.1236(16) 1.0354(12) 0.318(13) Uani 1 1 d D . . . .
C6_7 C 0.2502(9) 0.2586(9) 0.9114(8) 0.164(6) Uani 0.892(12) 1 d D . P B 1
H6A_7 H 0.258768 0.313798 0.926352 0.197 Uiso 0.892(12) 1 calc R U P B 1
H6B_7 H 0.199220 0.227974 0.860599 0.197 Uiso 0.892(12) 1 calc R U P B 1
C7_7 C 0.2380(10) 0.2246(10) 0.9719(9) 0.181(7) Uani 0.892(12) 1 d D . P B 1
H7A_7 H 0.286019 0.259081 1.023813 0.218 Uiso 0.892(12) 1 calc R U P B 1
H7B_7 H 0.187906 0.224450 0.973059 0.218 Uiso 0.892(12) 1 calc R U P B 1
C8_7 C 0.2292(11) 0.1440(9) 0.9568(9) 0.225(10) Uani 0.892(12) 1 d D . P B 1
H8A_7 H 0.283091 0.146608 0.964535 0.269 Uiso 0.892(12) 1 calc R U P B 1
H8B_7 H 0.188700 0.112987 0.901160 0.269 Uiso 0.892(12) 1 calc R U P B 1
C9_7 C 0.2015(16) 0.0977(14) 1.0059(15) 0.324(14) Uiso 0.892(12) 1 d D . P B 1
H9A_7 H 0.209722 0.136075 1.051898 0.389 Uiso 0.892(12) 1 calc R U P B 1
H9B_7 H 0.141246 0.062168 0.974433 0.389 Uiso 0.892(12) 1 calc R U P B 1
C10_7 C 0.2446(18) 0.0477(17) 1.0348(17) 0.355(16) Uiso 0.892(12) 1 d D . P B 1
C6_8 C -0.1245(9) 0.0040(7) 0.5852(8) 0.159(5) Uani 1 1 d D . . . .
H6A_8 H -0.130325 -0.048087 0.559765 0.191 Uiso 1 1 calc R U . . .
H6B_8 H -0.064614 0.039747 0.618905 0.191 Uiso 1 1 calc R U . . .
C7_8 C -0.1657(11) -0.0057(9) 0.6357(9) 0.246(9) Uani 1 1 d D . . . .
H7A_8 H -0.225401 -0.042725 0.602917 0.296 Uiso 1 1 calc R U . . .
H7B_8 H -0.160630 0.045984 0.661322 0.296 Uiso 1 1 calc R U . . .
C8_8 C -0.1267(9) -0.0370(9) 0.6972(8) 0.218(8) Uani 1 1 d D . . . .
H8A_8 H -0.124926 -0.084550 0.671480 0.262 Uiso 1 1 calc R U . . .
H8B_8 H -0.068885 0.003423 0.733463 0.262 Uiso 1 1 calc R U . . .
C9_8 C -0.1717(11) -0.0579(10) 0.7433(9) 0.244(9) Uani 1 1 d D . . . .
H9A_8 H -0.227781 -0.102057 0.707981 0.292 Uiso 1 1 calc R U . . .
H9B_8 H -0.178320 -0.011913 0.764983 0.292 Uiso 1 1 calc R U . . .
C10_8 C -0.1272(10) -0.0817(10) 0.8097(9) 0.263(10) Uani 1 1 d D . . . .
H10A_8 H -0.121804 -0.051340 0.858146 0.395 Uiso 1 1 calc R U . . .
H10B_8 H -0.072098 -0.070738 0.815762 0.395 Uiso 1 1 calc R U . . .
H10C_8 H -0.159183 -0.138217 0.798074 0.395 Uiso 1 1 calc R U . . .
C6_9 C -0.1494(11) 0.1015(11) 0.3676(11) 0.239(8) Uiso 1 1 d D . . . .
H6A_9 H -0.170889 0.138942 0.352263 0.287 Uiso 1 1 calc R U . . .
H6B_9 H -0.088296 0.129195 0.391261 0.287 Uiso 1 1 calc R U . . .
C7_9 C -0.1844(12) 0.0296(12) 0.2946(12) 0.252(8) Uiso 1 1 d D . . . .
C6_10 C -0.2259(17) 0.3074(18) 0.1781(14) 0.394(15) Uiso 1 1 d D . . . .
C7_10 C -0.1795(13) 0.3383(12) 0.2669(12) 0.288(8) Uani 1 1 d D U . . .
H7A_10 H -0.124060 0.340177 0.286893 0.346 Uiso 1 1 calc R U . . .
H7B_10 H -0.173597 0.391428 0.288970 0.346 Uiso 1 1 calc R U . . .
C8_10 C -0.2361(9) 0.2771(10) 0.2839(8) 0.212(6) Uani 1 1 d D U . . .
H8A_10 H -0.250437 0.223611 0.252270 0.254 Uiso 1 1 calc R U . . .
H8B_10 H -0.287958 0.281858 0.270627 0.254 Uiso 1 1 calc R U . . .
C9_10 C -0.1913(9) 0.2901(9) 0.3712(8) 0.183(5) Uani 1 1 d D U . . .
H9A_10 H -0.202224 0.237666 0.376391 0.219 Uiso 1 1 calc R U . . .
H9B_10 H -0.131078 0.319621 0.390036 0.219 Uiso 1 1 calc R U . . .
C10_10 C -0.2115(8) 0.3311(7) 0.4228(8) 0.144(4) Uani 1 1 d D . . . .
H10A_10 H -0.271743 0.301849 0.403946 0.173 Uiso 1 1 calc R U . . .
H10B_10 H -0.200212 0.383795 0.417988 0.173 Uiso 1 1 calc R U . . .
C4_11 C -0.0299(13) 0.4289(13) 0.7719(12) 0.269(9) Uiso 1 1 d D . . . .
C5_11 C -0.0154(13) 0.4354(12) 0.6999(13) 0.237(8) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 S1 2.391(3) . ?
Sn1 S6 2.406(2) . ?
Sn1 S12 2.398(3) . ?
Sn1 S19 2.455(3) . ?
Sn1 O00W 2.485(5) . ?
Sn2 S1 2.467(2) . ?
Sn2 S2 2.452(3) . ?
Sn2 S7 2.619(2) . ?
Sn2 S8 2.620(2) . ?
Sn2 O00W 2.090(5) . ?
Sn2 O00Y 2.090(5) . ?
Sn3 S2 2.399(3) . ?
Sn3 S3 2.404(2) . ?
Sn3 S13 2.395(3) . ?
Sn3 S18 2.425(3) . ?
Sn3 O00Y 2.492(5) . ?
Sn4 S3 2.458(3) . ?
Sn4 S4 2.460(2) . ?
Sn4 S7 2.624(2) . ?
Sn4 S9 2.612(2) . ?
Sn4 O00V 2.108(5) . ?
Sn4 O00Y 2.095(5) . ?
Sn5 S4 2.398(3) . ?
Sn5 S5 2.413(2) . ?
Sn5 S11 2.402(2) . ?
Sn5 S20 2.448(2) . ?
Sn5 O00V 2.427(4) . ?
Sn6 S5 2.479(2) . ?
Sn6 S6 2.469(2) . ?
Sn6 S7 2.611(2) . ?
Sn6 S10 2.601(2) . ?
Sn6 O00V 2.113(5) . ?
Sn6 O00W 2.102(5) . ?
Sn7 S8 2.612(2) . ?
Sn7 S10 2.604(2) . ?
Sn7 S12 2.460(2) . ?
Sn7 S16 2.460(2) . ?
Sn7 O00W 2.108(5) . ?
Sn7 O00X 2.097(5) . ?
Sn8 S8 2.618(2) . ?
Sn8 S9 2.623(2) . ?
Sn8 S13 2.468(3) . ?
Sn8 S14 2.462(2) . ?
Sn8 O00X 2.097(5) . ?
Sn8 O00Y 2.105(5) . ?
Sn9 S9 2.619(2) . ?
Sn9 S10 2.607(2) . ?
Sn9 S11 2.463(2) . ?
Sn9 S15 2.455(2) . ?
Sn9 O00V 2.107(5) . ?
Sn9 O00X 2.102(5) . ?
Sn10 S14 2.398(3) . ?
Sn10 S15 2.409(2) . ?
Sn10 S16 2.397(3) . ?
Sn10 S17 2.445(3) . ?
Sn10 O00X 2.484(5) . ?
S17 C1 1.929(15) . ?
S18 C5 1.969(19) . ?
S19 C3 2.21(2) . ?
S20 C6_6 1.806(10) . ?
C1 C2 1.51(3) . ?
C01M H01D 0.9800 . ?
C01M H01E 0.9800 . ?
C01M H01F 0.9800 . ?
C01M C1_4 1.415(17) . ?
C3 C4 1.31(3) . ?
N1A C1A 1.35(2) . ?
N1A C2A 1.45(2) . ?
N1A C6_5 1.593(17) . ?
N2A C1A 1.23(2) . ?
N2A C3A 1.34(3) . ?
N2A C47 1.92(3) . ?
C1A C01J 1.57(2) . ?
C2A C3A 1.17(3) . ?
C01B H01A 0.9800 . ?
C01B H01B 0.9800 . ?
C01B H01C 0.9800 . ?
C01B C1_1 1.296(18) . ?
C6 C11 1.93(3) . ?
C6 C7_9 1.66(2) . ?
C01O H01G 0.9800 . ?
C01O H01H 0.9800 . ?
C01O H01I 0.9800 . ?
C01O C1_2 1.461(16) . ?
C7 N2_2 1.33(2) . ?
N1_1 C1_1 1.354(14) . ?
N1_1 C2_1 1.416(12) . ?
N1_1 C6_8 1.507(14) . ?
N2_1 C1_1 1.328(15) . ?
N2_1 C3_1 1.416(13) . ?
N2_1 C6_9 1.670(18) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.316(13) . ?
C3_1 H3_1 0.9500 . ?
N1_2 H1_2 0.8800 . ?
N1_2 C1_2 1.249(12) . ?
N1_2 C2_2 1.386(11) . ?
N1_2 C6_7 1.534(14) . ?
N2_2 C1_2 1.234(12) . ?
N2_2 C3_2 1.399(12) . ?
C2_2 H2_2 0.9500 . ?
C2_2 C3_2 1.261(12) . ?
C3_2 H3_2 0.9500 . ?
N1_4 C1_4 1.279(13) . ?
N1_4 C2_4 1.421(11) . ?
N1_4 C10_10 1.522(13) . ?
N2_4 C1_4 1.294(13) . ?
N2_4 C3_4 1.439(13) . ?
N2_4 C5_11 1.43(2) . ?
C2_4 H2_4 0.9500 . ?
C2_4 C3_4 1.284(12) . ?
C3_4 H3_4 0.9500 . ?
C6_5 H6A_5 0.9900 . ?
C6_5 H6B_5 0.9900 . ?
C6_5 C7_5 1.368(19) . ?
C7_5 H7A_5 0.9900 . ?
C7_5 H7B_5 0.9900 . ?
C7_5 C8_5 1.443(18) . ?
C8_5 H8A_5 0.9900 . ?
C8_5 H8B_5 0.9900 . ?
C8_5 C9_5 1.39(2) . ?
C9_5 H9A_5 0.9900 . ?
C9_5 H9B_5 0.9900 . ?
C9_5 C10_5 1.54(2) . ?
C6_6 H6A_6 0.9900 . ?
C6_6 H6B_6 0.9900 . ?
C6_6 C7_6 1.490(11) . ?
C7_6 H7A_6 0.9900 . ?
C7_6 H7B_6 0.9900 . ?
C7_6 C8_6 1.567(13) . ?
C8_6 H8A_6 0.9900 . ?
C8_6 H8B_6 0.9900 . ?
C8_6 C9_6 1.499(13) . ?
C9_6 H9A_6 0.9900 . ?
C9_6 H9B_6 0.9900 . ?
C9_6 C10_6 1.534(15) . ?
C6_7 H6A_7 0.9900 . ?
C6_7 H6B_7 0.9900 . ?
C6_7 C7_7 1.515(13) . ?
C7_7 H7A_7 0.9900 . ?
C7_7 H7B_7 0.9900 . ?
C7_7 C8_7 1.466(14) . ?
C8_7 H8A_7 0.9900 . ?
C8_7 H8B_7 0.9900 . ?
C8_7 C9_7 1.546(16) . ?
C9_7 H9A_7 0.9900 . ?
C9_7 H9B_7 0.9900 . ?
C9_7 C10_7 1.538(17) . ?
C6_8 H6A_8 0.9900 . ?
C6_8 H6B_8 0.9900 . ?
C6_8 C7_8 1.501(13) . ?
C7_8 H7A_8 0.9900 . ?
C7_8 H7B_8 0.9900 . ?
C7_8 C8_8 1.516(14) . ?
C8_8 H8A_8 0.9900 . ?
C8_8 H8B_8 0.9900 . ?
C8_8 C9_8 1.504(14) . ?
C9_8 H9A_8 0.9900 . ?
C9_8 H9B_8 0.9900 . ?
C9_8 C10_8 1.521(14) . ?
C10_8 H10A_8 0.9800 . ?
C10_8 H10B_8 0.9800 . ?
C10_8 H10C_8 0.9800 . ?
C6_9 H6A_9 0.9900 . ?
C6_9 H6B_9 0.9900 . ?
C6_9 C7_9 1.544(15) . ?
C6_10 C7_10 1.524(17) . ?
C7_10 H7A_10 0.9900 . ?
C7_10 H7B_10 0.9900 . ?
C7_10 C8_10 1.495(15) . ?
C8_10 H8A_10 0.9900 . ?
C8_10 H8B_10 0.9900 . ?
C8_10 C9_10 1.540(13) . ?
C9_10 H9A_10 0.9900 . ?
C9_10 H9B_10 0.9900 . ?
C9_10 C10_10 1.439(12) . ?
C10_10 H10A_10 0.9900 . ?
C10_10 H10B_10 0.9900 . ?
C4_11 C5_11 1.572(15) . ?

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
S1 Sn1 S6 117.24(9) . . ?
S1 Sn1 S12 116.84(9) . . ?
S1 Sn1 S19 97.36(10) . . ?
S1 Sn1 O00W 79.26(13) . . ?
S6 Sn1 S19 101.61(9) . . ?
S6 Sn1 O00W 79.35(12) . . ?
S12 Sn1 S6 116.09(9) . . ?
S12 Sn1 S19 102.69(10) . . ?
S12 Sn1 O00W 79.73(13) . . ?
S19 Sn1 O00W 176.52(15) . . ?
S1 Sn2 S7 102.14(7) . . ?
S1 Sn2 S8 100.09(8) . . ?
S2 Sn2 S1 95.54(9) . . ?
S2 Sn2 S7 100.99(8) . . ?
S2 Sn2 S8 101.59(8) . . ?
S7 Sn2 S8 146.40(7) . . ?
O00W Sn2 S1 85.72(15) . . ?
O00W Sn2 S2 178.69(15) . . ?
O00W Sn2 S7 78.37(14) . . ?
O00W Sn2 S8 78.52(14) . . ?
O00W Sn2 O00Y 92.1(2) . . ?
O00Y Sn2 S1 177.53(16) . . ?
O00Y Sn2 S2 86.67(15) . . ?
O00Y Sn2 S7 78.47(14) . . ?
O00Y Sn2 S8 78.35(15) . . ?
S2 Sn3 S3 116.01(9) . . ?
S2 Sn3 S18 102.60(11) . . ?
S2 Sn3 O00Y 79.49(13) . . ?
S3 Sn3 S18 101.76(11) . . ?
S3 Sn3 O00Y 79.62(13) . . ?
S13 Sn3 S2 117.75(9) . . ?
S13 Sn3 S3 116.90(9) . . ?
S13 Sn3 S18 96.50(11) . . ?
S13 Sn3 O00Y 80.04(13) . . ?
S18 Sn3 O00Y 176.51(15) . . ?
S3 Sn4 S4 95.35(8) . . ?
S3 Sn4 S7 101.14(8) . . ?
S3 Sn4 S9 101.62(8) . . ?
S4 Sn4 S7 101.81(7) . . ?
S4 Sn4 S9 100.18(7) . . ?
S9 Sn4 S7 146.51(7) . . ?
O00V Sn4 S3 179.08(13) . . ?
O00V Sn4 S4 85.52(13) . . ?
O00V Sn4 S7 78.37(14) . . ?
O00V Sn4 S9 78.50(14) . . ?
O00Y Sn4 S3 86.62(16) . . ?
O00Y Sn4 S4 177.96(16) . . ?
O00Y Sn4 S7 78.27(14) . . ?
O00Y Sn4 S9 78.89(14) . . ?
O00Y Sn4 O00V 92.51(19) . . ?
S4 Sn5 S5 117.81(8) . . ?
S4 Sn5 S11 118.60(9) . . ?
S4 Sn5 S20 96.18(8) . . ?
S4 Sn5 O00V 80.34(13) . . ?
S5 Sn5 S20 102.53(8) . . ?
S5 Sn5 O00V 80.31(13) . . ?
S11 Sn5 S5 115.24(9) . . ?
S11 Sn5 S20 100.49(8) . . ?
S11 Sn5 O00V 80.23(12) . . ?
O00V Sn5 S20 176.31(14) . . ?
S5 Sn6 S7 100.65(7) . . ?
S5 Sn6 S10 101.72(7) . . ?
S6 Sn6 S5 95.79(8) . . ?
S6 Sn6 S7 101.03(8) . . ?
S6 Sn6 S10 101.45(8) . . ?
S10 Sn6 S7 146.28(7) . . ?
O00V Sn6 S5 85.23(13) . . ?
O00V Sn6 S6 178.96(13) . . ?
O00V Sn6 S7 78.56(14) . . ?
O00V Sn6 S10 78.52(14) . . ?
O00W Sn6 S5 178.25(16) . . ?
O00W Sn6 S6 85.82(15) . . ?
O00W Sn6 S7 78.34(16) . . ?
O00W Sn6 S10 78.59(15) . . ?
O00W Sn6 O00V 93.16(19) . . ?
S10 Sn7 S8 146.19(7) . . ?
S12 Sn7 S8 101.88(8) . . ?
S12 Sn7 S10 100.75(8) . . ?
S12 Sn7 S16 95.12(9) . . ?
S16 Sn7 S8 101.24(8) . . ?
S16 Sn7 S10 101.40(8) . . ?
O00W Sn7 S8 78.40(15) . . ?
O00W Sn7 S10 78.40(14) . . ?
O00W Sn7 S12 86.17(15) . . ?
O00W Sn7 S16 178.71(15) . . ?
O00X Sn7 S8 78.49(14) . . ?
O00X Sn7 S10 78.20(14) . . ?
O00X Sn7 S12 178.27(14) . . ?
O00X Sn7 S16 86.45(15) . . ?
O00X Sn7 O00W 92.3(2) . . ?
S8 Sn8 S9 146.45(7) . . ?
S13 Sn8 S8 101.02(8) . . ?
S13 Sn8 S9 101.21(8) . . ?
S14 Sn8 S8 101.80(8) . . ?
S14 Sn8 S9 100.62(7) . . ?
S14 Sn8 S13 95.73(9) . . ?
O00X Sn8 S8 78.37(14) . . ?
O00X Sn8 S9 78.58(14) . . ?
O00X Sn8 S13 178.09(15) . . ?
O00X Sn8 S14 86.17(15) . . ?
O00X Sn8 O00Y 91.6(2) . . ?
O00Y Sn8 S8 78.17(14) . . ?
O00Y Sn8 S9 78.47(14) . . ?
O00Y Sn8 S13 86.47(15) . . ?
O00Y Sn8 S14 177.75(15) . . ?
S10 Sn9 S9 146.04(7) . . ?
S11 Sn9 S9 102.61(8) . . ?
S11 Sn9 S10 99.93(8) . . ?
S15 Sn9 S9 101.48(8) . . ?
S15 Sn9 S10 101.30(8) . . ?
S15 Sn9 S11 95.47(8) . . ?
O00V Sn9 S9 78.35(15) . . ?
O00V Sn9 S10 78.49(14) . . ?
O00V Sn9 S11 85.43(13) . . ?
O00V Sn9 S15 179.10(13) . . ?
O00X Sn9 S9 78.60(15) . . ?
O00X Sn9 S10 78.07(15) . . ?
O00X Sn9 S11 177.54(15) . . ?
O00X Sn9 S15 86.35(15) . . ?
O00X Sn9 O00V 92.75(18) . . ?
S14 Sn10 S15 115.89(9) . . ?
S14 Sn10 S17 102.05(9) . . ?
S14 Sn10 O00X 79.62(13) . . ?
S15 Sn10 S17 100.66(9) . . ?
S15 Sn10 O00X 79.50(12) . . ?
S16 Sn10 S14 117.75(9) . . ?
S16 Sn10 S15 116.90(9) . . ?
S16 Sn10 S17 98.35(9) . . ?
S16 Sn10 O00X 79.83(13) . . ?
S17 Sn10 O00X 177.99(14) . . ?
Sn1 S1 Sn2 93.74(8) . . ?
Sn3 S2 Sn2 93.39(8) . . ?
Sn3 S3 Sn4 93.28(9) . . ?
Sn5 S4 Sn4 92.70(8) . . ?
Sn5 S5 Sn6 92.48(7) . . ?
Sn1 S6 Sn6 93.59(8) . . ?
Sn2 S7 Sn4 85.86(6) . . ?
Sn6 S7 Sn2 86.07(7) . . ?
Sn6 S7 Sn4 86.34(7) . . ?
Sn7 S8 Sn2 86.06(7) . . ?
Sn7 S8 Sn8 86.09(6) . . ?
Sn8 S8 Sn2 86.13(7) . . ?
Sn4 S9 Sn8 85.96(6) . . ?
Sn4 S9 Sn9 86.33(7) . . ?
Sn9 S9 Sn8 85.91(7) . . ?
Sn6 S10 Sn7 86.61(7) . . ?
Sn6 S10 Sn9 86.71(7) . . ?
Sn7 S10 Sn9 86.65(7) . . ?
Sn5 S11 Sn9 92.67(8) . . ?
Sn1 S12 Sn7 93.57(9) . . ?
Sn3 S13 Sn8 93.26(9) . . ?
Sn10 S14 Sn8 93.41(8) . . ?
Sn10 S15 Sn9 93.41(8) . . ?
Sn10 S16 Sn7 93.23(8) . . ?
C1 S17 Sn10 99.3(5) . . ?
C5 S18 Sn3 102.0(5) . . ?
C3 S19 Sn1 102.7(6) . . ?
C6_6 S20 Sn5 101.1(3) . . ?
Sn4 O00V Sn5 101.43(18) . . ?
Sn4 O00V Sn6 116.1(2) . . ?
Sn6 O00V Sn5 101.99(19) . . ?
Sn9 O00V Sn4 116.2(2) . . ?
Sn9 O00V Sn5 101.60(18) . . ?
Sn9 O00V Sn6 115.8(2) . . ?
Sn2 O00W Sn1 101.27(19) . . ?
Sn2 O00W Sn6 116.8(2) . . ?
Sn2 O00W Sn7 116.6(2) . . ?
Sn6 O00W Sn1 101.2(2) . . ?
Sn6 O00W Sn7 116.0(2) . . ?
Sn7 O00W Sn1 100.5(2) . . ?
Sn7 O00X Sn8 116.7(2) . . ?
Sn7 O00X Sn9 116.7(2) . . ?
Sn7 O00X Sn10 100.50(19) . . ?
Sn8 O00X Sn9 116.6(2) . . ?
Sn8 O00X Sn10 100.79(19) . . ?
Sn9 O00X Sn10 100.74(19) . . ?
Sn2 O00Y Sn3 100.45(19) . . ?
Sn2 O00Y Sn4 117.1(2) . . ?
Sn2 O00Y Sn8 117.0(2) . . ?
Sn4 O00Y Sn3 100.5(2) . . ?
Sn4 O00Y Sn8 116.4(2) . . ?
Sn8 O00Y Sn3 100.23(19) . . ?
C2 C1 S17 106.4(14) . . ?
H01D C01M H01E 109.5 . . ?
H01D C01M H01F 109.5 . . ?
H01E C01M H01F 109.5 . . ?
C1_4 C01M H01D 109.5 . . ?
C1_4 C01M H01E 109.5 . . ?
C1_4 C01M H01F 109.5 . . ?
C4 C3 S19 95.3(17) . . ?
C1A N1A C2A 111.9(17) . . ?
C1A N1A C6_5 123.6(15) . . ?
C2A N1A C6_5 124.4(18) . . ?
C1A N2A C3A 116(3) . . ?
C1A N2A C47 113(2) . . ?
C3A N2A C47 130(2) . . ?
N1A C1A C01J 123.0(17) . . ?
N2A C1A N1A 98.7(19) . . ?
N2A C1A C01J 138(2) . . ?
C3A C2A N1A 101(2) . . ?
C2A C3A N2A 112(3) . . ?
H01A C01B H01B 109.5 . . ?
H01A C01B H01C 109.5 . . ?
H01B C01B H01C 109.5 . . ?
C1_1 C01B H01A 109.5 . . ?
C1_1 C01B H01B 109.5 . . ?
C1_1 C01B H01C 109.5 . . ?
C7_9 C6 C11 97.1(14) . . ?
H01G C01O H01H 109.5 . . ?
H01G C01O H01I 109.5 . . ?
H01H C01O H01I 109.5 . . ?
C1_2 C01O H01G 109.5 . . ?
C1_2 C01O H01H 109.5 . . ?
C1_2 C01O H01I 109.5 . . ?
C1_1 N1_1 C2_1 117.7(14) . . ?
C1_1 N1_1 C6_8 119.8(14) . . ?
C2_1 N1_1 C6_8 122.5(13) . . ?
C1_1 N2_1 C3_1 119.0(14) . . ?
C1_1 N2_1 C6_9 110.2(15) . . ?
C3_1 N2_1 C6_9 130.6(16) . . ?
C01B C1_1 N1_1 129.9(18) . . ?
C01B C1_1 N2_1 134.2(18) . . ?
N2_1 C1_1 N1_1 95.7(16) . . ?
N1_1 C2_1 H2_1 128.0 . . ?
C3_1 C2_1 N1_1 104.0(11) . . ?
C3_1 C2_1 H2_1 128.0 . . ?
N2_1 C3_1 H3_1 128.3 . . ?
C2_1 C3_1 N2_1 103.5(10) . . ?
C2_1 C3_1 H3_1 128.3 . . ?
C1_2 N1_2 H1_2 124.5 . . ?
C1_2 N1_2 C2_2 111.0(11) . . ?
C1_2 N1_2 C6_7 119.6(13) . . ?
C2_2 N1_2 H1_2 124.5 . . ?
C2_2 N1_2 C6_7 129.4(11) . . ?
C7 N2_2 C3_2 116.5(16) . . ?
C1_2 N2_2 C7 129.8(18) . . ?
C1_2 N2_2 C3_2 112.3(12) . . ?
N1_2 C1_2 C01O 129.5(14) . . ?
N2_2 C1_2 C01O 124.1(14) . . ?
N2_2 C1_2 N1_2 106.4(14) . . ?
N1_2 C2_2 H2_2 126.8 . . ?
C3_2 C2_2 N1_2 106.3(10) . . ?
C3_2 C2_2 H2_2 126.8 . . ?
N2_2 C3_2 H3_2 128.0 . . ?
C2_2 C3_2 N2_2 103.9(10) . . ?
C2_2 C3_2 H3_2 128.0 . . ?
C1_4 N1_4 C2_4 110.4(12) . . ?
C1_4 N1_4 C10_10 130.6(13) . . ?
C2_4 N1_4 C10_10 119.0(11) . . ?
C1_4 N2_4 C3_4 109.8(13) . . ?
C1_4 N2_4 C5_11 120.7(18) . . ?
C5_11 N2_4 C3_4 129.4(17) . . ?
N1_4 C1_4 C01M 124.9(16) . . ?
N1_4 C1_4 N2_4 107.7(16) . . ?
N2_4 C1_4 C01M 127.5(17) . . ?
N1_4 C2_4 H2_4 126.6 . . ?
C3_4 C2_4 N1_4 106.7(10) . . ?
C3_4 C2_4 H2_4 126.6 . . ?
N2_4 C3_4 H3_4 127.3 . . ?
C2_4 C3_4 N2_4 105.4(11) . . ?
C2_4 C3_4 H3_4 127.3 . . ?
N1A C6_5 H6A_5 108.1 . . ?
N1A C6_5 H6B_5 108.1 . . ?
H6A_5 C6_5 H6B_5 107.3 . . ?
C7_5 C6_5 N1A 116.7(14) . . ?
C7_5 C6_5 H6A_5 108.1 . . ?
C7_5 C6_5 H6B_5 108.1 . . ?
C6_5 C7_5 H7A_5 109.2 . . ?
C6_5 C7_5 H7B_5 109.2 . . ?
C6_5 C7_5 C8_5 112.2(15) . . ?
H7A_5 C7_5 H7B_5 107.9 . . ?
C8_5 C7_5 H7A_5 109.2 . . ?
C8_5 C7_5 H7B_5 109.2 . . ?
C7_5 C8_5 H8A_5 108.1 . . ?
C7_5 C8_5 H8B_5 108.1 . . ?
H8A_5 C8_5 H8B_5 107.3 . . ?
C9_5 C8_5 C7_5 116.9(15) . . ?
C9_5 C8_5 H8A_5 108.1 . . ?
C9_5 C8_5 H8B_5 108.1 . . ?
C8_5 C9_5 H9A_5 109.8 . . ?
C8_5 C9_5 H9B_5 109.8 . . ?
C8_5 C9_5 C10_5 109.3(16) . . ?
H9A_5 C9_5 H9B_5 108.3 . . ?
C10_5 C9_5 H9A_5 109.8 . . ?
C10_5 C9_5 H9B_5 109.8 . . ?
S20 C6_6 H6A_6 109.0 . . ?
S20 C6_6 H6B_6 109.0 . . ?
H6A_6 C6_6 H6B_6 107.8 . . ?
C7_6 C6_6 S20 112.9(8) . . ?
C7_6 C6_6 H6A_6 109.0 . . ?
C7_6 C6_6 H6B_6 109.0 . . ?
C6_6 C7_6 H7A_6 108.7 . . ?
C6_6 C7_6 H7B_6 108.7 . . ?
C6_6 C7_6 C8_6 114.2(10) . . ?
H7A_6 C7_6 H7B_6 107.6 . . ?
C8_6 C7_6 H7A_6 108.7 . . ?
C8_6 C7_6 H7B_6 108.7 . . ?
C7_6 C8_6 H8A_6 108.1 . . ?
C7_6 C8_6 H8B_6 108.1 . . ?
H8A_6 C8_6 H8B_6 107.3 . . ?
C9_6 C8_6 C7_6 116.7(13) . . ?
C9_6 C8_6 H8A_6 108.1 . . ?
C9_6 C8_6 H8B_6 108.1 . . ?
C8_6 C9_6 H9A_6 110.3 . . ?
C8_6 C9_6 H9B_6 110.3 . . ?
C8_6 C9_6 C10_6 107.2(14) . . ?
H9A_6 C9_6 H9B_6 108.5 . . ?
C10_6 C9_6 H9A_6 110.3 . . ?
C10_6 C9_6 H9B_6 110.3 . . ?
N1_2 C6_7 H6A_7 109.0 . . ?
N1_2 C6_7 H6B_7 109.0 . . ?
H6A_7 C6_7 H6B_7 107.8 . . ?
C7_7 C6_7 N1_2 113.1(11) . . ?
C7_7 C6_7 H6A_7 109.0 . . ?
C7_7 C6_7 H6B_7 109.0 . . ?
C6_7 C7_7 H7A_7 109.0 . . ?
C6_7 C7_7 H7B_7 109.0 . . ?
H7A_7 C7_7 H7B_7 107.8 . . ?
C8_7 C7_7 C6_7 112.9(13) . . ?
C8_7 C7_7 H7A_7 109.0 . . ?
C8_7 C7_7 H7B_7 109.0 . . ?
C7_7 C8_7 H8A_7 107.9 . . ?
C7_7 C8_7 H8B_7 107.9 . . ?
C7_7 C8_7 C9_7 117.7(16) . . ?
H8A_7 C8_7 H8B_7 107.2 . . ?
C9_7 C8_7 H8A_7 107.9 . . ?
C9_7 C8_7 H8B_7 107.9 . . ?
C8_7 C9_7 H9A_7 108.0 . . ?
C8_7 C9_7 H9B_7 108.0 . . ?
H9A_7 C9_7 H9B_7 107.2 . . ?
C10_7 C9_7 C8_7 117(2) . . ?
C10_7 C9_7 H9A_7 108.0 . . ?
C10_7 C9_7 H9B_7 108.0 . . ?
N1_1 C6_8 H6A_8 108.6 . . ?
N1_1 C6_8 H6B_8 108.6 . . ?
H6A_8 C6_8 H6B_8 107.6 . . ?
C7_8 C6_8 N1_1 114.6(13) . . ?
C7_8 C6_8 H6A_8 108.6 . . ?
C7_8 C6_8 H6B_8 108.6 . . ?
C6_8 C7_8 H7A_8 109.5 . . ?
C6_8 C7_8 H7B_8 109.5 . . ?
C6_8 C7_8 C8_8 110.9(15) . . ?
H7A_8 C7_8 H7B_8 108.0 . . ?
C8_8 C7_8 H7A_8 109.5 . . ?
C8_8 C7_8 H7B_8 109.5 . . ?
C7_8 C8_8 H8A_8 108.8 . . ?
C7_8 C8_8 H8B_8 108.8 . . ?
H8A_8 C8_8 H8B_8 107.7 . . ?
C9_8 C8_8 C7_8 113.8(14) . . ?
C9_8 C8_8 H8A_8 108.8 . . ?
C9_8 C8_8 H8B_8 108.8 . . ?
C8_8 C9_8 H9A_8 109.0 . . ?
C8_8 C9_8 H9B_8 109.0 . . ?
C8_8 C9_8 C10_8 113.1(15) . . ?
H9A_8 C9_8 H9B_8 107.8 . . ?
C10_8 C9_8 H9A_8 109.0 . . ?
C10_8 C9_8 H9B_8 109.0 . . ?
C9_8 C10_8 H10A_8 109.5 . . ?
C9_8 C10_8 H10B_8 109.5 . . ?
C9_8 C10_8 H10C_8 109.5 . . ?
H10A_8 C10_8 H10B_8 109.5 . . ?
H10A_8 C10_8 H10C_8 109.5 . . ?
H10B_8 C10_8 H10C_8 109.5 . . ?
N2_1 C6_9 H6A_9 109.4 . . ?
N2_1 C6_9 H6B_9 109.4 . . ?
H6A_9 C6_9 H6B_9 108.0 . . ?
C7_9 C6_9 N2_1 111.0(15) . . ?
C7_9 C6_9 H6A_9 109.4 . . ?
C7_9 C6_9 H6B_9 109.4 . . ?
C6_9 C7_9 C6 108.0(17) . . ?
C6_10 C7_10 H7A_10 111.6 . . ?
C6_10 C7_10 H7B_10 111.6 . . ?
H7A_10 C7_10 H7B_10 109.4 . . ?
C8_10 C7_10 C6_10 100.8(16) . . ?
C8_10 C7_10 H7A_10 111.6 . . ?
C8_10 C7_10 H7B_10 111.6 . . ?
C7_10 C8_10 H8A_10 110.1 . . ?
C7_10 C8_10 H8B_10 110.1 . . ?
C7_10 C8_10 C9_10 108.2(14) . . ?
H8A_10 C8_10 H8B_10 108.4 . . ?
C9_10 C8_10 H8A_10 110.1 . . ?
C9_10 C8_10 H8B_10 110.1 . . ?
C8_10 C9_10 H9A_10 107.7 . . ?
C8_10 C9_10 H9B_10 107.7 . . ?
H9A_10 C9_10 H9B_10 107.1 . . ?
C10_10 C9_10 C8_10 118.3(13) . . ?
C10_10 C9_10 H9A_10 107.7 . . ?
C10_10 C9_10 H9B_10 107.7 . . ?
N1_4 C10_10 H10A_10 107.9 . . ?
N1_4 C10_10 H10B_10 107.9 . . ?
C9_10 C10_10 N1_4 117.7(10) . . ?
C9_10 C10_10 H10A_10 107.9 . . ?
C9_10 C10_10 H10B_10 107.9 . . ?
H10A_10 C10_10 H10B_10 107.2 . . ?
N2_4 C5_11 C4_11 112.2(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
Sn5 S20 C6_6 C7_6 176.1(9) . . . . ?
S20 C6_6 C7_6 C8_6 173.1(11) . . . . ?
N1A C2A C3A N2A 0(3) . . . . ?
N1A C6_5 C7_5 C8_5 178.8(12) . . . . ?
C1A N1A C2A C3A 1(3) . . . . ?
C1A N1A C6_5 C7_5 -179.2(14) . . . . ?
C1A N2A C3A C2A -2(3) . . . . ?
C2A N1A C1A N2A -2.1(16) . . . . ?
C2A N1A C1A C01J 178.8(15) . . . . ?
C2A N1A C6_5 C7_5 4(2) . . . . ?
C3A N2A C1A N1A 2.5(19) . . . . ?
C3A N2A C1A C01J -178.6(19) . . . . ?
C47 N2A C1A N1A 174.6(14) . . . . ?
C47 N2A C1A C01J -6(3) . . . . ?
C47 N2A C3A C2A -173(2) . . . . ?
C11 C6 C7_9 C6_9 80.6(17) . . . . ?
C7 N2_2 C1_2 C01O -8(2) . . . . ?
C7 N2_2 C1_2 N1_2 168.9(16) . . . . ?
C7 N2_2 C3_2 C2_2 -170.8(15) . . . . ?
N1_1 C2_1 C3_1 N2_1 3.8(14) . . . . ?
N1_1 C6_8 C7_8 C8_8 -178.9(11) . . . . ?
N2_1 C6_9 C7_9 C6 158.4(15) . . . . ?
C1_1 N1_1 C2_1 C3_1 -3.3(16) . . . . ?
C1_1 N1_1 C6_8 C7_8 177.4(12) . . . . ?
C1_1 N2_1 C3_1 C2_1 -4.0(17) . . . . ?
C1_1 N2_1 C6_9 C7_9 83.6(17) . . . . ?
C2_1 N1_1 C1_1 C01B -174.7(14) . . . . ?
C2_1 N1_1 C1_1 N2_1 0.9(14) . . . . ?
C2_1 N1_1 C6_8 C7_8 -6.2(16) . . . . ?
C3_1 N2_1 C1_1 C01B 177.2(15) . . . . ?
C3_1 N2_1 C1_1 N1_1 1.9(14) . . . . ?
C3_1 N2_1 C6_9 C7_9 -101.8(17) . . . . ?
N1_2 C2_2 C3_2 N2_2 1.4(15) . . . . ?
N1_2 C6_7 C7_7 C8_7 -56(2) . . . . ?
C1_2 N1_2 C2_2 C3_2 0.2(16) . . . . ?
C1_2 N1_2 C6_7 C7_7 -94.6(16) . . . . ?
C1_2 N2_2 C3_2 C2_2 -2.8(16) . . . . ?
C2_2 N1_2 C1_2 C01O 174.9(13) . . . . ?
C2_2 N1_2 C1_2 N2_2 -2.0(14) . . . . ?
C2_2 N1_2 C6_7 C7_7 87.5(16) . . . . ?
C3_2 N2_2 C1_2 C01O -174.1(12) . . . . ?
C3_2 N2_2 C1_2 N1_2 2.9(14) . . . . ?
N1_4 C2_4 C3_4 N2_4 2.1(14) . . . . ?
C1_4 N1_4 C2_4 C3_4 -2.6(14) . . . . ?
C1_4 N1_4 C10_10 C9_10 91.1(16) . . . . ?
C1_4 N2_4 C3_4 C2_4 -1.1(15) . . . . ?
C1_4 N2_4 C5_11 C4_11 153.7(14) . . . . ?
C2_4 N1_4 C1_4 C01M -179.2(12) . . . . ?
C2_4 N1_4 C1_4 N2_4 1.8(13) . . . . ?
C2_4 N1_4 C10_10 C9_10 -91.9(14) . . . . ?
C3_4 N2_4 C1_4 C01M -179.4(12) . . . . ?
C3_4 N2_4 C1_4 N1_4 -0.5(14) . . . . ?
C3_4 N2_4 C5_11 C4_11 -29(2) . . . . ?
C6_5 N1A C1A N2A -179.3(14) . . . . ?
C6_5 N1A C1A C01J 2(2) . . . . ?
C6_5 N1A C2A C3A 178.2(18) . . . . ?
C6_5 C7_5 C8_5 C9_5 -178.8(16) . . . . ?
C7_5 C8_5 C9_5 C10_5 -177.0(15) . . . . ?
C6_6 C7_6 C8_6 C9_6 -179.3(15) . . . . ?
C7_6 C8_6 C9_6 C10_6 -173.1(18) . . . . ?
C6_7 N1_2 C1_2 C01O -3(2) . . . . ?
C6_7 N1_2 C1_2 N2_2 179.8(11) . . . . ?
C6_7 N1_2 C2_2 C3_2 178.3(12) . . . . ?
C6_7 C7_7 C8_7 C9_7 -169.7(17) . . . . ?
C7_7 C8_7 C9_7 C10_7 -139(2) . . . . ?
C6_8 N1_1 C1_1 C01B 2(2) . . . . ?
C6_8 N1_1 C1_1 N2_1 177.5(10) . . . . ?
C6_8 N1_1 C2_1 C3_1 -179.8(11) . . . . ?
C6_8 C7_8 C8_8 C9_8 -172.6(13) . . . . ?
C7_8 C8_8 C9_8 C10_8 -174.5(14) . . . . ?
C6_9 N2_1 C1_1 C01B -8(2) . . . . ?
C6_9 N2_1 C1_1 N1_1 177.2(10) . . . . ?
C6_9 N2_1 C3_1 C2_1 -178.2(13) . . . . ?
C6_10 C7_10 C8_10 C9_10 169.7(16) . . . . ?
C7_10 C8_10 C9_10 C10_10 99.9(17) . . . . ?
C8_10 C9_10 C10_10 N1_4 179.7(12) . . . . ?
C10_10 N1_4 C1_4 C01M -2.1(19) . . . . ?
C10_10 N1_4 C1_4 N2_4 179.0(11) . . . . ?
C10_10 N1_4 C2_4 C3_4 179.8(10) . . . . ?
C5_11 N2_4 C1_4 C01M -1(2) . . . . ?
C5_11 N2_4 C1_4 N1_4 177.4(13) . . . . ?
C5_11 N2_4 C3_4 C2_4 -178.8(14) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 297 electrons were 
found in a volume of 1972Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C6H14] per Asymmetric Unit 
which account for 300 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.287 -0.787 -0.773 1971.5 297.3 '6 hexane'

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT201_bp149b              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: Some atoms needed to be modelled using isotropic dicplacement
parameters owing to limited localization of the organic groups.
;
_vrf_PLAT241_bp149b              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C7_8 Check 
RESPONSE: This is due to disorder of the organic groups that could not be 
modelled more reasonably.
;
_vrf_PLAT242_bp149b              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C1 Check 
RESPONSE: This is due to disorder of the organic groups that could not be 
modelled more reasonably.
;
_vrf_PLAT315_bp149b              
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C2 Check 
RESPONSE: It was not reasonable to calculate H atoms on a C atom with 
low precision in its localization.
;
_vrf_PLAT342_bp149b              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02604 Ang.  
RESPONSE: This is due to disorder of the organic groups that could not be 
modelled more reasonably.
;
_vrf_PLAT362_bp149b              
;
PROBLEM: Short  C(sp3)-C(sp2) Bond  C01B     - C1_1     .       1.30 Ang.  
RESPONSE: This is due to disorder of the organic groups that could not be 
modelled more reasonably.
;
# end Validation Reply Form
