# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_r20210531a
_database_code_depnum_ccdc_archive 'CCDC 2104002'
loop_
_audit_author_name
_audit_author_address
'Guanchu Ding'
;Tianjin University
China
;
_audit_update_record             
;
2021-08-18 deposited with the CCDC.	2022-06-23 downloaded from the CCDC.
;
_audit_creation_date             2021-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I4 Sn, 2(C6 H10 N S)'
_chemical_formula_sum            'C12 H20 I4 N2 S2 Sn'
_chemical_formula_weight         882.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.6029(3)
_cell_length_b                   8.6074(5)
_cell_length_c                   15.7761(9)
_cell_angle_alpha                81.216(5)
_cell_angle_beta                 83.095(4)
_cell_angle_gamma                89.892(4)
_cell_volume                     1145.96(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10220
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      31.3330
_cell_measurement_theta_min      2.6130
_shelx_estimated_absorpt_T_max   0.396
_shelx_estimated_absorpt_T_min   0.321
_exptl_absorpt_coefficient_mu    6.681
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12890
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.385
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   1.00    1.00    --  -30.00  45.00   0.00  180
  2  ω   -120.00  60.00   1.00    1.00    --  -30.00  45.00  90.00  180
  3  ω   -120.00  60.00   1.00    1.00    --  -30.00  45.00 180.00  180
  4  ω   -120.00  60.00   1.00    1.00    --  -30.00  45.00 270.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0159236000
_diffrn_orient_matrix_UB_12      0.0062706000
_diffrn_orient_matrix_UB_13      0.0445067000
_diffrn_orient_matrix_UB_21      -0.0142994000
_diffrn_orient_matrix_UB_22      -0.0822935000
_diffrn_orient_matrix_UB_23      0.0098238000
_diffrn_orient_matrix_UB_31      0.0802581000
_diffrn_orient_matrix_UB_32      -0.0119680000
_diffrn_orient_matrix_UB_33      0.0048242000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4218
_reflns_number_total             4644
_reflns_odcompleteness_completeness 99.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         4644
_refine_ls_number_restraints     937
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.064
_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)+(0.0499P)²+11.2538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H,H,H) groups, All N(H,
  H,H) groups
2. Restrained distances
 C2-C1 = C4-C3 = C2A-C1A = C4A-C3A
 1.35 with sigma of 0.01
 C7-C8 = C9-C10 = C7A-C8A = C9A-C10A
 1.35 with sigma of 0.01
 S1-C2 \\sim S1-C3 \\sim S1A-C2A \\sim S1A-C3A
 with sigma of 0.01
 C3-C2 \\sim C3A-C2A
 with sigma of 0.01
 S1-C1 \\sim S1-C4 \\sim S1A-C1A \\sim S1A-C4A
 with sigma of 0.01
 C12-C11 \\sim C12-C11'
 with sigma of 0.01
 C8A-C10A \\sim C7A-C9A \\sim C8A'-C13 \\sim C7A'-C9A'
 with sigma of 0.04
 S2A-C9A \\sim S2A-C8A \\sim S2A'-C9A' \\sim S2A'-C8A'
 with sigma of 0.04
 C8A-C9A \\sim C8A'-C9A'
 with sigma of 0.02
 C7A-C10A \\sim C7A'-C13
 with sigma of 0.04
 N2-S2A \\sim N2-S2A'
 with sigma of 0.01
 N2-C11A \\sim N2-C14
 with sigma of 0.01
 C7-C8 \\sim C7'-C8' \\sim C9-C10 \\sim C9'-C10'
 with sigma of 0.01
 C8-C9 \\sim C8'-C9'
 with sigma of 0.01
 C7-C9 \\sim C7'-C9' \\sim C8-C10 \\sim C8'-C10'
 with sigma of 0.04
 C7-C10 \\sim C7'-C10'
 with sigma of 0.04
 C10-C11 \\sim C10'-C11'
 with sigma of 0.02
 C9-C11 \\sim C9'-C11'
 with sigma of 0.04
 C11-C10 \\sim C11'-C10'
 with sigma of 0.01
 C11A-C10A \\sim C14-C13
 with sigma of 0.01
 C9A-C11A \\sim C9A'-C14
 with sigma of 0.04
 S2A-C11A \\sim S2A'-C14
 with sigma of 0.01
 C12-C11A \\sim C14-C12
 with sigma of 0.01
 C14-C9A' \\sim C11A-C9A
 with sigma of 0.01
 S2A-C7A \\sim S2A-C10A \\sim S2A'-C7A' \\sim S2A'-C13
 with sigma of 0.01
 C8A-C7A \\sim C9A-C10A \\sim C7A'-C8A' \\sim C9A'-C13
 with sigma of 0.01
 C7-S2 \\sim C7'-S2' \\sim C10-S2 \\sim C10'-S2'
 with sigma of 0.01
 C8-S2 \\sim C8'-S2' \\sim C9-S2 \\sim C9'-S2'
 with sigma of 0.01
3. Restrained planarity
 S2A, C7A, C8A, C9A, C10A
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
S1 \\sim N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim S1A
\\sim N1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
I4 \\sim I4A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
I3 \\sim I3A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C11 \\sim C11': within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
S2 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim S2A \\sim C7A \\sim C8A \\sim C9A
\\sim C10A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
S2A' \\sim C7A' \\sim C8A' \\sim C9A' \\sim C13 \\sim S2A \\sim C7A \\sim C8A
\\sim C9A \\sim C10A: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
C14 \\sim C11A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
S2 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim S2' \\sim C7' \\sim C8' \\sim C9'
\\sim C10': within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(S1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(S1A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C1A) \\sim Ueq,
Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(I4) \\sim Ueq, Uanis(I4A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(I3A) \\sim Ueq, Uanis(I3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C11') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S2) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(S2A) \\sim Ueq, Uanis(C7A) \\sim Ueq,
Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(S2A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C9A)
\\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(S2A') \\sim Ueq, Uanis(C7A') \\sim Ueq,
Uanis(C8A') \\sim Ueq, Uanis(C9A') \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11A) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S2) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(S2') \\sim Ueq, Uanis(C7') \\sim Ueq,
Uanis(C8') \\sim Ueq, Uanis(C9') \\sim Ueq, Uanis(C10') \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5. Same fragment restrains
{C7A, C8A, C9A, C10A, S2} sigma for 1-2: 0.02, 1-3: 0.04
as
{C7, C8, C9, C10, S2A}
{S1A, N1A, C1A, C2A, C3A, C4A, C5A, C6A} sigma for 1-2: 0.02, 1-3: 0.04
as
{S1, N1, C1, C2, C3, C4, C5, C6}
6. Others
 Sof(I1A)=Sof(I2A)=Sof(I3A)=Sof(I4A)=1-FVAR(1)
 Sof(I1)=Sof(I2)=Sof(I3)=Sof(I4)=FVAR(1)
 Fixed Sof: H12D(0.08) H12C(0.08) H12B(0.42) H12A(0.42) H12E(0.3) H12F(0.3)
 H12H(0.2) H12G(0.2) S2(0.3) C7(0.3) H7(0.3) C8(0.3) H8(0.3) C9(0.3) H9(0.3)
 C10(0.3) S2A(0.08) C11(0.3) H11A(0.3) H11B(0.3) S2'(0.2) C7'(0.2) H7'(0.2)
 C8'(0.2) H8'(0.2) C9'(0.2) H9'(0.2) C10'(0.2) C11'(0.2) H11C(0.2) H11D(0.2)
 S2A'(0.42) C7A'(0.42) H7A'(0.42) C8A'(0.42) H8A'(0.42) C9A'(0.42) H9A'(0.42)
 C13(0.42) C14(0.42) H14A(0.42) H14B(0.42) C7A(0.08) H7A(0.08) C8A(0.08)
 H8A(0.08) C9A(0.08) H9A(0.08) C10A(0.08) C11A(0.08) H11E(0.08) H11F(0.08)
 S1(0.5) N1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C1(0.5) H1(0.5) C2(0.5) H2(0.5)
 C3(0.5) H3(0.5) C4(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5)
 S1A(0.5) N1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1A(0.5) H1AD(0.5) C2A(0.5)
 H2AA(0.5) C3A(0.5) H3A(0.5) C4A(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5) C6A(0.5)
 H6AA(0.5) H6AB(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C12(H12D,H12C), C12(H12B,H12A), C12(H12E,H12F), C12(H12H,H12G), C11(H11A,
 H11B), C11'(H11C,H11D), C14(H14A,H14B), C11A(H11E,H11F), C5(H5A,H5B), C6(H6A,
 H6B), C5A(H5AA,H5AB), C6A(H6AA,H6AB)
7.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C7'(H7'), C8'(H8'), C9'(H9'), C7A'(H7A'), C8A'(H8A'),
 C9A'(H9A'), C7A(H7A), C8A(H8A), C9A(H9A), C1(H1), C2(H2), C3(H3), C1A(H1AD),
 C2A(H2AA), C3A(H3A)
7.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), N1A(H1AA,H1AB,H1AC)
;
_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 1.000000 0.500000 0.500000 0.0116(2) Uani 1 2 d S T P . .
Sn2 Sn 1.500000 0.000000 0.500000 0.0115(2) Uani 1 2 d S T P . .
I1 I 0.80400(6) 0.19503(6) 0.50206(4) 0.01584(17) Uani 0.8809(18) 1 d . . . A 1
I2 I 1.30464(6) 0.30466(6) 0.49994(4) 0.01633(17) Uani 0.8809(18) 1 d . . . A 1
I3 I 1.0292(6) 0.5557(8) 0.2948(4) 0.0216(5) Uani 0.8809(18) 1 d . U . A 1
I4 I 1.4507(4) -0.0731(4) 0.7047(3) 0.0205(5) Uani 0.8809(18) 1 d . U . A 1
I1A I 0.6964(5) 0.3045(5) 0.4983(3) 0.0206(13) Uani 0.1191(18) 1 d . . . A 2
I2A I 1.1957(5) 0.1960(5) 0.4998(3) 0.0211(13) Uani 0.1191(18) 1 d . . . A 2
I3A I 1.051(4) 0.561(5) 0.298(3) 0.027(5) Uani 0.1191(18) 1 d . U . A 2
I4A I 1.479(3) -0.055(3) 0.706(2) 0.020(3) Uani 0.1191(18) 1 d . U . A 2
N2 N 1.3898(9) 0.5269(9) 0.6676(5) 0.0294(17) Uani 1 1 d D . . . .
H2A H 1.410358 0.538884 0.609044 0.035 Uiso 1 1 calc GR . . . .
H2B H 1.408741 0.619562 0.685964 0.035 Uiso 1 1 calc GR . . . .
H2C H 1.287640 0.497764 0.683895 0.035 Uiso 1 1 calc GR . . . .
C12 C 1.4875(12) 0.4092(11) 0.7051(6) 0.032(2) Uani 1 1 d D . . . .
H12D H 1.596841 0.449428 0.697808 0.038 Uiso 0.08 1 calc R . . B -5
H12C H 1.485375 0.315707 0.675696 0.038 Uiso 0.08 1 calc R . . B -5
H12B H 1.592249 0.455232 0.706944 0.038 Uiso 0.42 1 calc R . . C -6
H12A H 1.500566 0.324282 0.669159 0.038 Uiso 0.42 1 calc R . . C -6
H12E H 1.590262 0.415527 0.668862 0.038 Uiso 0.3 1 calc R . . D 7
H12F H 1.440226 0.304934 0.703982 0.038 Uiso 0.3 1 calc R . . D 7
H12H H 1.591453 0.414576 0.670094 0.038 Uiso 0.2 1 calc R . . E 8
H12G H 1.440656 0.303994 0.705926 0.038 Uiso 0.2 1 calc R . . E 8
S2 S 1.2588(13) 0.5469(13) 0.8906(8) 0.0194(12) Uani 0.3 1 d D U . F 7
C7 C 1.119(3) 0.459(2) 0.9480(17) 0.0196(17) Uani 0.3 1 d D U . F 7
H7 H 1.040144 0.507892 0.981932 0.024 Uiso 0.3 1 calc R . . F 7
C8 C 1.123(3) 0.3024(19) 0.9438(18) 0.0186(18) Uani 0.3 1 d D U . F 7
H8 H 1.045164 0.226696 0.970894 0.022 Uiso 0.3 1 calc R . . F 7
C9 C 1.274(3) 0.2686(19) 0.888(2) 0.0179(16) Uani 0.3 1 d D U . F 7
H9 H 1.308212 0.168086 0.875947 0.022 Uiso 0.3 1 calc R . . F 7
C10 C 1.352(4) 0.408(2) 0.858(3) 0.0188(15) Uani 0.3 1 d D U . F 7
S2A S 1.249(3) 0.542(3) 0.9134(9) 0.0206(17) Uani 0.08 1 d D U . F -5
C11 C 1.515(3) 0.420(10) 0.7967(16) 0.027(6) Uani 0.3 1 d D U . F 7
H11A H 1.567780 0.521309 0.798462 0.032 Uiso 0.3 1 calc R . . F 7
H11B H 1.583096 0.333935 0.817849 0.032 Uiso 0.3 1 calc R . . F 7
S2' S 1.2704(13) 0.2215(10) 0.8855(7) 0.0125(14) Uani 0.2 1 d D U . F 8
C7' C 1.118(3) 0.255(3) 0.941(3) 0.0180(19) Uani 0.2 1 d D U . F 8
H7' H 1.042435 0.178051 0.969357 0.022 Uiso 0.2 1 calc R . . F 8
C8' C 1.107(4) 0.413(3) 0.945(3) 0.0191(19) Uani 0.2 1 d D U . F 8
H8' H 1.024359 0.462151 0.975614 0.023 Uiso 0.2 1 calc R . . F 8
C9' C 1.251(5) 0.498(2) 0.890(3) 0.0186(17) Uani 0.2 1 d D U . F 8
H9' H 1.271767 0.607993 0.880900 0.022 Uiso 0.2 1 calc R . . F 8
C10' C 1.344(5) 0.388(3) 0.855(4) 0.0177(18) Uani 0.2 1 d D U . F 8
C11' C 1.506(5) 0.434(15) 0.796(2) 0.026(7) Uani 0.2 1 d D U . F 8
H11C H 1.534202 0.544818 0.796963 0.031 Uiso 0.2 1 calc R . . F 8
H11D H 1.590555 0.366628 0.818178 0.031 Uiso 0.2 1 calc R . . F 8
S2A' S 1.5779(8) 0.5390(8) 0.8836(4) 0.0419(14) Uani 0.42 1 d D U . F -6
C7A' C 1.492(2) 0.659(2) 0.9438(12) 0.033(3) Uani 0.42 1 d D U . F -6
H7A' H 1.546583 0.721349 0.975760 0.040 Uiso 0.42 1 calc R . . F -6
C8A' C 1.3354(19) 0.660(2) 0.9433(13) 0.028(3) Uani 0.42 1 d D U . F -6
H8A' H 1.264905 0.726218 0.971332 0.034 Uiso 0.42 1 calc R . . F -6
C9A' C 1.290(2) 0.536(4) 0.890(2) 0.023(3) Uani 0.42 1 d D U . F -6
H9A' H 1.185436 0.509842 0.882585 0.028 Uiso 0.42 1 calc R . . F -6
C13 C 1.4201(19) 0.469(2) 0.8548(12) 0.021(2) Uani 0.42 1 d D U . F -6
C14 C 1.414(2) 0.3394(19) 0.7988(11) 0.023(4) Uani 0.42 1 d D U . F -6
H14A H 1.304803 0.304803 0.798626 0.027 Uiso 0.42 1 calc R . . F -6
H14B H 1.474777 0.247701 0.821683 0.027 Uiso 0.42 1 calc R . . F -6
C7A C 1.279(4) 0.543(4) 1.0131(15) 0.022(2) Uani 0.08 1 d D U . F -5
H7A H 1.212379 0.592753 1.052905 0.026 Uiso 0.08 1 calc R . . F -5
C8A C 1.410(5) 0.464(4) 1.033(2) 0.022(3) Uani 0.08 1 d D U . F -5
H8A H 1.447507 0.451342 1.087407 0.027 Uiso 0.08 1 calc R . . F -5
C9A C 1.486(4) 0.400(6) 0.953(3) 0.023(2) Uani 0.08 1 d D U . F -5
H9A H 1.579648 0.340856 0.950756 0.027 Uiso 0.08 1 calc R . . F -5
C10A C 1.402(4) 0.440(5) 0.886(2) 0.0210(17) Uani 0.08 1 d D U . F -5
C11A C 1.428(6) 0.362(5) 0.8039(12) 0.023(7) Uani 0.08 1 d D U . F -5
H11E H 1.324928 0.313102 0.802789 0.028 Uiso 0.08 1 calc R . . F -5
H11F H 1.496968 0.273590 0.821326 0.028 Uiso 0.08 1 calc R . . F -5
S1 S 0.7515(19) 0.0379(19) 0.8913(12) 0.040(2) Uani 0.5 1 d D U . G 3
N1 N 0.8857(18) -0.1219(17) 0.6673(10) 0.026(3) Uani 0.5 1 d D U . G 3
H1A H 0.868246 -0.070487 0.614557 0.031 Uiso 0.5 1 calc GR . . G 3
H1B H 0.793072 -0.138002 0.702188 0.031 Uiso 0.5 1 calc GR . . G 3
H1C H 0.930238 -0.216125 0.661244 0.031 Uiso 0.5 1 calc GR . . G 3
C1 C 0.8515(17) 0.169(2) 0.9441(12) 0.040(3) Uani 0.5 1 d D U . G 3
H1 H 0.797251 0.244348 0.974016 0.049 Uiso 0.5 1 calc R . . G 3
C2 C 1.0088(15) 0.1552(19) 0.9392(11) 0.030(3) Uani 0.5 1 d D U . G 3
H2 H 1.075100 0.216624 0.965593 0.036 Uiso 0.5 1 calc R . . G 3
C3 C 1.0639(13) 0.0321(16) 0.8875(9) 0.015(2) Uani 0.5 1 d D U . G 3
H3 H 1.169482 0.000104 0.877683 0.018 Uiso 0.5 1 calc R . . G 3
C4 C 0.9398(15) -0.0290(18) 0.8558(10) 0.028(2) Uani 0.5 1 d D U . G 3
C5 C 0.939(2) -0.1559(17) 0.7975(9) 0.025(2) Uani 0.5 1 d D U . G 3
H5A H 0.834380 -0.204616 0.799234 0.030 Uiso 0.5 1 calc R . . G 3
H5B H 1.018110 -0.237781 0.808829 0.030 Uiso 0.5 1 calc R . . G 3
C6 C 0.991(2) -0.027(2) 0.7060(10) 0.026(3) Uani 0.5 1 d D U . G 3
H6A H 0.956741 0.082428 0.708967 0.031 Uiso 0.5 1 calc R . . G 3
H6B H 1.103023 -0.029721 0.682338 0.031 Uiso 0.5 1 calc R . . G 3
S1A S 0.7643(18) 0.0558(18) 0.8854(11) 0.038(2) Uani 0.5 1 d D U . H 4
N1A N 1.0380(18) 0.0325(17) 0.6658(10) 0.027(3) Uani 0.5 1 d D U . H 4
H1AA H 1.024962 0.060388 0.609177 0.033 Uiso 0.5 1 calc GR . . H 4
H1AB H 1.137943 0.000101 0.670103 0.033 Uiso 0.5 1 calc GR . . H 4
H1AC H 1.019302 0.116604 0.693978 0.033 Uiso 0.5 1 calc GR . . H 4
C1A C 0.6124(19) -0.0715(16) 0.9441(12) 0.037(3) Uani 0.5 1 d D U . H 4
H1AD H 0.527021 -0.032995 0.978516 0.045 Uiso 0.5 1 calc R . . H 4
C2A C 0.6249(18) -0.2258(14) 0.9373(11) 0.032(3) Uani 0.5 1 d D U . H 4
H2AA H 0.547746 -0.304103 0.961616 0.038 Uiso 0.5 1 calc R . . H 4
C3A C 0.7752(15) -0.2558(12) 0.8869(9) 0.015(2) Uani 0.5 1 d D U . H 4
H3A H 0.812080 -0.356741 0.877631 0.018 Uiso 0.5 1 calc R . . H 4
C4A C 0.8534(17) -0.1168(15) 0.8555(10) 0.026(2) Uani 0.5 1 d D U . H 4
C5A C 1.0078(18) -0.086(2) 0.7967(9) 0.025(2) Uani 0.5 1 d D U . H 4
H5AA H 1.085418 -0.169030 0.808735 0.030 Uiso 0.5 1 calc R . . H 4
H5AB H 1.054061 0.018707 0.797894 0.030 Uiso 0.5 1 calc R . . H 4
C6A C 0.928(2) -0.096(2) 0.7049(10) 0.027(3) Uani 0.5 1 d D U . H 4
H6AA H 0.947841 -0.195343 0.681480 0.032 Uiso 0.5 1 calc R . . H 4
H6AB H 0.816759 -0.066994 0.707245 0.032 Uiso 0.5 1 calc R . . H 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I1 3.1164(5) . ?
Sn1 I1 3.1164(5) 2_766 ?
Sn1 I2 3.1111(5) . ?
Sn1 I2 3.1111(5) 2_766 ?
Sn1 I3 3.179(6) . ?
Sn1 I3 3.179(6) 2_766 ?
Sn1 I1A 3.115(4) . ?
Sn1 I1A 3.115(4) 2_766 ?
Sn1 I2A 3.109(4) 2_766 ?
Sn1 I2A 3.109(4) . ?
Sn1 I3A 3.13(5) 2_766 ?
Sn1 I3A 3.13(5) . ?
Sn2 I1 3.1165(5) 2_756 ?
Sn2 I1 3.1165(5) 1_655 ?
Sn2 I2 3.1120(5) . ?
Sn2 I2 3.1119(5) 2_856 ?
Sn2 I4 3.170(4) 2_856 ?
Sn2 I4 3.171(4) . ?
Sn2 I1A 3.116(4) 2_756 ?
Sn2 I1A 3.116(4) 1_655 ?
Sn2 I2A 3.112(5) . ?
Sn2 I2A 3.112(5) 2_856 ?
Sn2 I4A 3.20(3) . ?
Sn2 I4A 3.20(3) 2_856 ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C12 1.420(12) . ?
C12 H12D 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12E 0.9900 . ?
C12 H12F 0.9900 . ?
C12 H12H 0.9900 . ?
C12 H12G 0.9900 . ?
C12 C11 1.51(2) . ?
C12 C11' 1.51(2) . ?
C12 C14 1.564(18) . ?
C12 C11A 1.57(2) . ?
S2 C7 1.540(16) . ?
S2 C10 1.554(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.54(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(8) . ?
C10 C11 1.60(2) . ?
S2A C7A 1.624(16) . ?
S2A C10A 1.627(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
S2' C7' 1.544(17) . ?
S2' C10' 1.552(17) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.369(11) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.54(3) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.370(11) . ?
C10' C11' 1.60(2) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
S2A' C7A' 1.622(15) . ?
S2A' C13 1.625(15) . ?
C7A' H7A' 0.9500 . ?
C7A' C8A' 1.351(10) . ?
C8A' H8A' 0.9500 . ?
C8A' C9A' 1.53(3) . ?
C9A' H9A' 0.9500 . ?
C9A' C13 1.356(10) . ?
C13 C14 1.53(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.353(8) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.53(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.356(8) . ?
C10A C11A 1.54(2) . ?
C11A H11E 0.9900 . ?
C11A H11F 0.9900 . ?
S1 C1 1.779(16) . ?
S1 C4 1.774(15) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C6 1.470(18) . ?
C1 H1 0.9500 . ?
C1 C2 1.353(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.478(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(9) . ?
C4 C5 1.532(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.697(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
S1A C1A 1.781(16) . ?
S1A C4A 1.773(15) . ?
N1A H1AA 0.9100 . ?
N1A H1AB 0.9100 . ?
N1A H1AC 0.9100 . ?
N1A C6A 1.464(18) . ?
C1A H1AD 0.9500 . ?
C1A C2A 1.351(9) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.479(16) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.368(9) . ?
C4A C5A 1.524(17) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.686(19) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Sn1 I1 180.0 2_766 . ?
I1 Sn1 I3 89.02(11) . . ?
I1 Sn1 I3 89.02(11) 2_766 2_766 ?
I1 Sn1 I3 90.98(11) . 2_766 ?
I1 Sn1 I3 90.98(11) 2_766 . ?
I1 Sn1 I3A 88.2(8) . 2_766 ?
I1 Sn1 I3A 91.8(8) 2_766 2_766 ?
I2 Sn1 I1 89.937(15) . 2_766 ?
I2 Sn1 I1 89.938(15) 2_766 . ?
I2 Sn1 I1 90.062(15) 2_766 2_766 ?
I2 Sn1 I1 90.063(15) . . ?
I2 Sn1 I2 180.0 . 2_766 ?
I2 Sn1 I3 91.92(10) 2_766 2_766 ?
I2 Sn1 I3 88.08(10) . 2_766 ?
I2 Sn1 I3 91.92(10) . . ?
I2 Sn1 I3 88.08(10) 2_766 . ?
I2 Sn1 I1A 65.51(9) . 2_766 ?
I2 Sn1 I1A 114.49(9) 2_766 2_766 ?
I2 Sn1 I3A 89.4(8) 2_766 2_766 ?
I2 Sn1 I3A 90.6(8) . 2_766 ?
I3 Sn1 I3 180.0 . 2_766 ?
I1A Sn1 I3A 89.2(7) 2_766 . ?
I1A Sn1 I3A 90.8(7) . . ?
I2A Sn1 I1A 89.87(12) . . ?
I2A Sn1 I1A 90.13(12) 2_766 . ?
I2A Sn1 I3A 89.9(8) . . ?
I2A Sn1 I3A 90.1(8) 2_766 . ?
I1 Sn2 I1 180.000(16) 1_655 2_756 ?
I1 Sn2 I4 91.31(5) 1_655 . ?
I1 Sn2 I4 91.32(5) 2_756 2_856 ?
I1 Sn2 I4 88.68(5) 1_655 2_856 ?
I1 Sn2 I4 88.69(5) 2_756 . ?
I1 Sn2 I4A 86.0(4) 2_756 2_856 ?
I1 Sn2 I4A 94.0(4) 1_655 2_856 ?
I2 Sn2 I1 89.881(15) . 1_655 ?
I2 Sn2 I1 90.119(15) . 2_756 ?
I2 Sn2 I1 90.119(15) 2_856 1_655 ?
I2 Sn2 I1 89.881(15) 2_856 2_756 ?
I2 Sn2 I2 180.0 2_856 . ?
I2 Sn2 I4 91.74(7) 2_856 2_856 ?
I2 Sn2 I4 88.26(7) 2_856 . ?
I2 Sn2 I4 88.26(7) . 2_856 ?
I2 Sn2 I4 91.74(7) . . ?
I2 Sn2 I1A 114.54(9) . 2_756 ?
I2 Sn2 I1A 65.46(9) 2_856 2_756 ?
I2 Sn2 I1A 114.54(9) 2_856 1_655 ?
I2 Sn2 I1A 65.46(9) . 1_655 ?
I2 Sn2 I4A 91.8(5) 2_856 2_856 ?
I2 Sn2 I4A 88.2(5) . 2_856 ?
I4 Sn2 I4 180.0 2_856 . ?
I4 Sn2 I4A 5.3(4) 2_856 2_856 ?
I4 Sn2 I4A 174.7(4) . 2_856 ?
I1A Sn2 I4A 91.9(4) 2_756 . ?
I1A Sn2 I4A 88.1(4) 2_756 2_856 ?
I1A Sn2 I4A 91.9(4) 1_655 2_856 ?
I1A Sn2 I4A 88.1(4) 1_655 . ?
I2A Sn2 I2A 180.0 2_856 . ?
I2A Sn2 I4A 87.0(5) 2_856 . ?
I2A Sn2 I4A 87.0(5) . 2_856 ?
I2A Sn2 I4A 93.0(5) . . ?
I2A Sn2 I4A 93.0(5) 2_856 2_856 ?
I4A Sn2 I4A 180.0(10) . 2_856 ?
Sn1 I1 Sn2 155.45(2) . 1_455 ?
Sn1 I2 Sn2 155.30(2) . . ?
Sn1 I1A Sn2 155.65(17) . 1_455 ?
Sn1 I2A Sn2 155.49(16) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C12 N2 H2A 109.5 . . ?
C12 N2 H2B 109.5 . . ?
C12 N2 H2C 109.5 . . ?
N2 C12 H12D 109.8 . . ?
N2 C12 H12C 109.8 . . ?
N2 C12 H12B 109.6 . . ?
N2 C12 H12A 109.6 . . ?
N2 C12 H12E 108.5 . . ?
N2 C12 H12F 108.5 . . ?
N2 C12 H12H 109.7 . . ?
N2 C12 H12G 109.7 . . ?
N2 C12 C11 115(3) . . ?
N2 C12 C11' 110(5) . . ?
N2 C12 C14 110.4(9) . . ?
N2 C12 C11A 109.6(11) . . ?
H12D C12 H12C 108.2 . . ?
H12B C12 H12A 108.1 . . ?
H12E C12 H12F 107.5 . . ?
H12H C12 H12G 108.2 . . ?
C11 C12 H12E 108.5 . . ?
C11 C12 H12F 108.5 . . ?
C11' C12 H12H 109.7 . . ?
C11' C12 H12G 109.7 . . ?
C14 C12 H12B 109.6 . . ?
C14 C12 H12A 109.6 . . ?
C11A C12 H12D 109.8 . . ?
C11A C12 H12C 109.8 . . ?
C7 S2 C10 101.4(11) . . ?
S2 C7 H7 124.4 . . ?
C8 C7 S2 111.1(12) . . ?
C8 C7 H7 124.4 . . ?
C7 C8 H8 125.7 . . ?
C7 C8 C9 108.5(11) . . ?
C9 C8 H8 125.7 . . ?
C8 C9 H9 126.0 . . ?
C10 C9 C8 108.0(10) . . ?
C10 C9 H9 126.0 . . ?
S2 C10 C11 127(3) . . ?
C9 C10 S2 110.8(12) . . ?
C9 C10 C11 123(4) . . ?
C7A S2A C10A 97.2(15) . . ?
C12 C11 C10 110(2) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C7' S2' C10' 102.6(12) . . ?
S2' C7' H7' 124.9 . . ?
C8' C7' S2' 110.1(13) . . ?
C8' C7' H7' 124.9 . . ?
C7' C8' H8' 125.6 . . ?
C7' C8' C9' 108.8(11) . . ?
C9' C8' H8' 125.6 . . ?
C8' C9' H9' 125.7 . . ?
C10' C9' C8' 108.5(10) . . ?
C10' C9' H9' 125.7 . . ?
S2' C10' C11' 128(5) . . ?
C9' C10' S2' 110.0(12) . . ?
C9' C10' C11' 122(5) . . ?
C12 C11' C10' 108(3) . . ?
C12 C11' H11C 110.1 . . ?
C12 C11' H11D 110.1 . . ?
C10' C11' H11C 110.1 . . ?
C10' C11' H11D 110.1 . . ?
H11C C11' H11D 108.4 . . ?
C7A' S2A' C13 97.1(9) . . ?
S2A' C7A' H7A' 123.8 . . ?
C8A' C7A' S2A' 112.5(12) . . ?
C8A' C7A' H7A' 123.8 . . ?
C7A' C8A' H8A' 125.6 . . ?
C7A' C8A' C9A' 108.8(12) . . ?
C9A' C8A' H8A' 125.6 . . ?
C8A' C9A' H9A' 125.0 . . ?
C13 C9A' C8A' 110.0(14) . . ?
C13 C9A' H9A' 125.0 . . ?
C9A' C13 S2A' 111.5(12) . . ?
C9A' C13 C14 122.9(16) . . ?
C14 C13 S2A' 125.5(12) . . ?
C12 C14 H14A 110.2 . . ?
C12 C14 H14B 110.2 . . ?
C13 C14 C12 107.4(13) . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
S2A C7A H7A 124.0 . . ?
C8A C7A S2A 112.0(17) . . ?
C8A C7A H7A 124.0 . . ?
C7A C8A H8A 125.4 . . ?
C7A C8A C9A 109.3(16) . . ?
C9A C8A H8A 125.4 . . ?
C8A C9A H9A 125.0 . . ?
C10A C9A C8A 110.0(15) . . ?
C10A C9A H9A 125.0 . . ?
C9A C10A S2A 111.4(16) . . ?
C9A C10A C11A 121.8(17) . . ?
C11A C10A S2A 125.2(14) . . ?
C12 C11A H11E 102.4 . . ?
C12 C11A H11F 102.4 . . ?
C10A C11A C12 139(4) . . ?
C10A C11A H11E 102.4 . . ?
C10A C11A H11F 102.4 . . ?
H11E C11A H11F 104.9 . . ?
C4 S1 C1 86.1(10) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C6 N1 H1A 109.5 . . ?
C6 N1 H1B 109.5 . . ?
C6 N1 H1C 109.5 . . ?
S1 C1 H1 121.8 . . ?
C2 C1 S1 116.4(10) . . ?
C2 C1 H1 121.8 . . ?
C1 C2 H2 124.5 . . ?
C1 C2 C3 111.0(8) . . ?
C3 C2 H2 124.5 . . ?
C2 C3 H3 125.1 . . ?
C4 C3 C2 109.7(8) . . ?
C4 C3 H3 125.1 . . ?
C3 C4 S1 116.5(10) . . ?
C3 C4 C5 128.9(12) . . ?
C5 C4 S1 114.5(12) . . ?
C4 C5 H5A 113.1 . . ?
C4 C5 H5B 113.1 . . ?
C4 C5 C6 93.2(11) . . ?
H5A C5 H5B 110.5 . . ?
C6 C5 H5A 113.1 . . ?
C6 C5 H5B 113.1 . . ?
N1 C6 C5 84.5(11) . . ?
N1 C6 H6A 114.6 . . ?
N1 C6 H6B 114.6 . . ?
C5 C6 H6A 114.6 . . ?
C5 C6 H6B 114.6 . . ?
H6A C6 H6B 111.7 . . ?
C4A S1A C1A 86.0(9) . . ?
H1AA N1A H1AB 109.5 . . ?
H1AA N1A H1AC 109.5 . . ?
H1AB N1A H1AC 109.5 . . ?
C6A N1A H1AA 109.5 . . ?
C6A N1A H1AB 109.5 . . ?
C6A N1A H1AC 109.5 . . ?
S1A C1A H1AD 121.7 . . ?
C2A C1A S1A 116.6(10) . . ?
C2A C1A H1AD 121.7 . . ?
C1A C2A H2AA 124.7 . . ?
C1A C2A C3A 110.6(8) . . ?
C3A C2A H2AA 124.7 . . ?
C2A C3A H3A 125.0 . . ?
C4A C3A C2A 110.0(8) . . ?
C4A C3A H3A 125.0 . . ?
C3A C4A S1A 116.6(9) . . ?
C3A C4A C5A 129.6(12) . . ?
C5A C4A S1A 113.8(11) . . ?
C4A C5A H5AA 112.8 . . ?
C4A C5A H5AB 112.8 . . ?
C4A C5A C6A 94.8(11) . . ?
H5AA C5A H5AB 110.2 . . ?
C6A C5A H5AA 112.8 . . ?
C6A C5A H5AB 112.8 . . ?
N1A C6A C5A 85.5(11) . . ?
N1A C6A H6AA 114.4 . . ?
N1A C6A H6AB 114.4 . . ?
C5A C6A H6AA 114.4 . . ?
C5A C6A H6AB 114.4 . . ?
H6AA C6A H6AB 111.5 . . ?

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
N2 C12 C11 C10 59(5) . . . . ?
N2 C12 C11' C10' 71(7) . . . . ?
N2 C12 C14 C13 -67.7(13) . . . . ?
N2 C12 C11A C10A -60(4) . . . . ?
S2 C7 C8 C9 4(3) . . . . ?
S2 C10 C11 C12 -101(6) . . . . ?
C7 S2 C10 C9 3(4) . . . . ?
C7 S2 C10 C11 -178(4) . . . . ?
C7 C8 C9 C10 -2(4) . . . . ?
C8 C9 C10 S2 0(4) . . . . ?
C8 C9 C10 C11 -180(4) . . . . ?
C9 C10 C11 C12 78(7) . . . . ?
C10 S2 C7 C8 -4(3) . . . . ?
S2A C7A C8A C9A 0.00(11) . . . . ?
S2A C10A C11A C12 81(6) . . . . ?
S2' C7' C8' C9' 1(5) . . . . ?
S2' C10' C11' C12 71(10) . . . . ?
C7' S2' C10' C9' 1(6) . . . . ?
C7' S2' C10' C11' 179(6) . . . . ?
C7' C8' C9' C10' 0(6) . . . . ?
C8' C9' C10' S2' -1(7) . . . . ?
C8' C9' C10' C11' -179(5) . . . . ?
C9' C10' C11' C12 -111(8) . . . . ?
C10' S2' C7' C8' -1(5) . . . . ?
S2A' C7A' C8A' C9A' 4(3) . . . . ?
S2A' C13 C14 C12 -69.7(19) . . . . ?
C7A' S2A' C13 C9A' 0(2) . . . . ?
C7A' S2A' C13 C14 -176.8(17) . . . . ?
C7A' C8A' C9A' C13 -4(3) . . . . ?
C8A' C9A' C13 S2A' 2(3) . . . . ?
C8A' C9A' C13 C14 179.1(19) . . . . ?
C9A' C13 C14 C12 113(3) . . . . ?
C13 S2A' C7A' C8A' -2.8(19) . . . . ?
C7A S2A C10A C9A 0.0(2) . . . . ?
C7A S2A C10A C11A 166(4) . . . . ?
C7A C8A C9A C10A 0.0(2) . . . . ?
C8A C9A C10A S2A 0.0(3) . . . . ?
C8A C9A C10A C11A -166(4) . . . . ?
C9A C10A C11A C12 -115(4) . . . . ?
C10A S2A C7A C8A 0.00(9) . . . . ?
S1 C1 C2 C3 1(2) . . . . ?
S1 C4 C5 C6 101.6(14) . . . . ?
C1 S1 C4 C3 5.3(16) . . . . ?
C1 S1 C4 C5 -178.3(14) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C2 C3 C4 S1 -6(2) . . . . ?
C2 C3 C4 C5 178.6(16) . . . . ?
C3 C4 C5 C6 -82(2) . . . . ?
C4 S1 C1 C2 -3.6(18) . . . . ?
C4 C5 C6 N1 -143.3(12) . . . . ?
S1A C1A C2A C3A 5(2) . . . . ?
S1A C4A C5A C6A -99.0(15) . . . . ?
C1A S1A C4A C3A 0.2(17) . . . . ?
C1A S1A C4A C5A 179.5(14) . . . . ?
C1A C2A C3A C4A -5(2) . . . . ?
C2A C3A C4A S1A 3(2) . . . . ?
C2A C3A C4A C5A -176.6(16) . . . . ?
C3A C4A C5A C6A 80(2) . . . . ?
C4A S1A C1A C2A -3.3(19) . . . . ?
C4A C5A C6A N1A 142.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.412
_oxdiff_exptl_absorpt_empirical_full_min 0.633
