# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_D-Sn4-Boc
_database_code_depnum_ccdc_archive 'CCDC 2522100'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2026-01-14 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_audit_creation_date             2026-01-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Sn4-boc
_chemical_formula_moiety         'C54 H86 Cl2 N4 O14 Sn4'
_chemical_formula_sum            'C54 H86 Cl2 N4 O14 Sn4'
_chemical_formula_weight         1560.92
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N O H Sn Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1164 4.3256 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.1734(2)
_cell_length_b                   16.3910(2)
_cell_length_c                   27.2785(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6784.36(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    49677
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      55.2510
_cell_measurement_theta_min      2.7230
_shelx_estimated_absorpt_T_max   0.275
_shelx_estimated_absorpt_T_min   0.128
_exptl_absorpt_coefficient_mu    8.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            77159
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         55.406
_diffrn_reflns_theta_min         2.734
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -20.00   0.50    0.05    --  -64.64 125.00-150.00  172
  2  ω    -13.00  13.00   0.50    0.05    --   -1.25  57.00 -30.00   52
  3  ω     25.00  69.00   0.50    0.05    --   -1.25  57.00 -30.00   88
  4  ω     -7.00  47.00   0.50    0.05    --   -1.25  19.00 -60.00  108
  5  ω    -51.00 -22.00   0.50    0.05    --  -64.64 125.00  60.00   58
  6  ω    -98.00 -32.00   0.50    0.05    --  -64.64 125.00  30.00  132
  7  ω   -100.00 -62.00   0.50    0.05    --  -64.64 125.00  60.00   76
  8  ω    -38.00   1.00   0.50    0.05    --  -64.64  57.00  30.00   78
  9  ω    -66.00  -4.00   0.50    0.05    --  -64.64  57.00  60.00  124
 10  ω    -55.00  -9.00   0.50    0.05    --  -64.64  57.00   0.00   92
 11  ω    -38.00   9.00   0.50    0.05    --  -64.64  38.00 120.00   94
 12  ω    -35.00   2.00   0.50    0.05    --  -64.64  57.00 -30.00   74
 13  ω    -26.00  11.00   0.50    0.05    --  -64.64  19.00 -30.00   74
 14  ω    -30.00   8.00   0.50    0.05    --  -64.64  38.00 -90.00   76
 15  ω    -14.00  11.00   0.50    0.05    --  -64.64  19.00-120.00   50
 16  ω    -17.00  10.00   0.50    0.05    --  -64.64  19.00-150.00   54
 17  ω    -56.00 -12.00   0.50    0.05    --  -64.64  57.00-180.00   88
 18  ω    -66.00   0.00   0.50    0.05    --  -64.64  57.00-150.00  132
 19  ω    -22.00   6.00   0.50    0.05    --   -1.25 -19.00 120.00   56
 20  ω    -77.00 -33.00   0.50    0.05    --   -1.25 -19.00 120.00   88
 21  ω     21.00  47.00   0.50    0.05    --   62.14-125.00   0.00   52
 22  ω     81.00 107.00   0.50    0.05    --   62.14-125.00   0.00   52
 23  ω     21.00  95.00   0.50    0.05    --   62.14 -99.00 -60.00  148
 24  ω     46.00 134.00   0.50    0.05    --   62.14  57.00-120.00  176
 25  ω     49.00 113.00   0.50    0.05    --   62.14  38.00-180.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0416796000
_diffrn_orient_matrix_UB_12      0.0109266000
_diffrn_orient_matrix_UB_13      0.0427635000
_diffrn_orient_matrix_UB_21      0.0455821000
_diffrn_orient_matrix_UB_22      0.0688762000
_diffrn_orient_matrix_UB_23      0.0073697000
_diffrn_orient_matrix_UB_31      -0.0630900000
_diffrn_orient_matrix_UB_32      0.0425491000
_diffrn_orient_matrix_UB_33      -0.0229371000
_diffrn_oxdiff_digest_hkl        
;
01d399d6f9d3f204f1f2cf29a06febabf63652
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.813
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                11835
_reflns_number_total             12977
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.042(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         12977
_refine_ls_number_restraints     689
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.080
_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)+(0.0675P)²+21.1798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1401
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95827
 0.04173
2. Restrained distances
 C46-C45
 1.54 with sigma of 0.01
 C26-C25 = C24-C25 = C27-C26 = C28-C27 = C23-C24 = C22-C23
 1.54 with sigma of 0.02
 O1-C39
 1.24 with sigma of 0.01
 O1-C39 = O2-C40
 1.23 with sigma of 0.02
 C40-C38 = C39-C38
 1.54 with sigma of 0.02
 N1-C39 = N1-C40
 1.47 with sigma of 0.02
 C24-C22
 2.5 with sigma of 0.02
 C18-C19 = C20-C19 = C20-C21
 1.54 with sigma of 0.01
 C38-C40 = C39-C38
 1.54 with sigma of 0.02
 C43-C41 = C42-C41
 1.54 with sigma of 0.02
 C18-C20
 2.5 with sigma of 0.01
 C35-C33
 2.5 with sigma of 0.02
 C37-C33
 2.5 with sigma of 0.02
 C46-C45 = C44-C45 = C50-C49 = C48-C49
 1.54 with sigma of 0.02
 C38-C31 = C38-C34 = C34-C33 = C34-C37
 1.54 with sigma of 0.02
 C6-C4 = C3-C4 = C8-C4 = C2-C7 = C2-C5 = C2-C1
 1.54 with sigma of 0.01
 C44-C46
 2.5 with sigma of 0.02
 C6-C3
 2.5 with sigma of 0.01
 C6-C8
 2.5 with sigma of 0.01
 C8-C3
 2.5 with sigma of 0.01
 C48-C50
 2.5 with sigma of 0.02
 C51-C52 = C53-C52 = C57-C56 = C56-C55
 1.54 with sigma of 0.02
 C7-C1
 2.5 with sigma of 0.01
 C5-C1
 2.5 with sigma of 0.01
 C51-C53
 2.5 with sigma of 0.02
 C47-C48 = C47-C46
 1.54 with sigma of 0.02
 Sn4-C47
 2.1 with sigma of 0.02
 C47-C49
 2.5 with sigma of 0.02
 C36-C31 = C32-C31 = C31-C30
 1.54 with sigma of 0.02
 C47-C45
 2.5 with sigma of 0.02
 C36-C32
 2.5 with sigma of 0.02
 C32-C30
 2.5 with sigma of 0.02
 C23-C32
 2.8 with sigma of 0.01
 C25-C23
 2.5 with sigma of 0.02
 C14-C15 = C16-C15 = C16-C17
 1.54 with sigma of 0.01
 C26-C25 = C55-C54 = C56-C55 = C57-C56
 1.54 with sigma of 0.01
 C57-C56
 1.54 with sigma of 0.01
 C52-C54
 2.5 with sigma of 0.02
 C14-C16
 2.5 with sigma of 0.01
 C55-C57
 2.5 with sigma of 0.02
 C56-C54
 2.5 with sigma of 0.02
 C25-C27
 2.5 with sigma of 0.02
 C26-C28
 2.5 with sigma of 0.02
 C35-C34
 1.54 with sigma of 0.01
 C19-C21
 2.5 with sigma of 0.01
 C15-C17
 2.5 with sigma of 0.01
 C5-C7
 2.5 with sigma of 0.01
 C36-C30
 2.5 with sigma of 0.02
 C37-C35
 2.5 with sigma of 0.02
 O2-N1
 2.4 with sigma of 0.02
 O1-N1
 2.4 with sigma of 0.02
 C38-O2
 2.4 with sigma of 0.02
 O1-C38
 2.4 with sigma of 0.02
 C10-C9
 1.54 with sigma of 0.02
 C9-C2 = C9-C4
 1.54 with sigma of 0.02
 C53-C54
 1.54 with sigma of 0.02
 C42-C41
 1.54 with sigma of 0.02
 C28-C27
 1.54 with sigma of 0.02
 C25-C24
 1.54 with sigma of 0.02
 C76-C75 = C77-C76
 1.54 with sigma of 0.02
 C67-C66 = C66-C65
 1.54 with sigma of 0.02
 C64-C60
 1.54 with sigma of 0.02
 C74-C72
 1.54 with sigma of 0.02
 O1_$1-N4_$2
 3.2 with sigma of 0.01
 C35-C33
 2.52 with sigma of 0.01
 C16-C14
 2.52 with sigma of 0.01
 C17-C15
 2.52 with sigma of 0.01
3. Rigid bond restraints
 C38, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C27, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C2, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C24 \\sim C23 \\sim C22 \\sim C28 \\sim C27: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C37 \\sim C32 \\sim C31 \\sim C34 \\sim C36 \\sim C35 \\sim C33 \\sim C30:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O1 \\sim O2 \\sim C39 \\sim C40: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C18 \\sim C14 \\sim C19 \\sim C15 \\sim C16 \\sim C20 \\sim C21 \\sim C17:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C42 \\sim N4 \\sim C43: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C44 \\sim C50 \\sim C49 \\sim C45 \\sim C48 \\sim C46 \\sim C47: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C5 \\sim C6 \\sim C4 \\sim C8 \\sim C7 \\sim C2 \\sim C3 \\sim C1: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C57 \\sim C51 \\sim C52 \\sim C56 \\sim C55 \\sim C53: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C37) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C14) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C44) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(H19C)=Sof(H19D)=Sof(C24)=Sof(H18A)=Sof(H18B)=Sof(C23)=Sof(H17A)=Sof(H17B)=
 Sof(C22)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C26)=Sof(H20A)=Sof(H20B)=Sof(C27)=Sof(H21A)=Sof(H21B)=
 Sof(C28)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(C48)=Sof(H34A)=Sof(H34B)=Sof(C49)=Sof(H33A)=Sof(H33B)=Sof(C50)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(HNTC)=Sof(HNTD)=1-FVAR(2)
 Sof(C45)=Sof(H37A)=Sof(H37B)=Sof(C46)=Sof(H38A)=Sof(H38B)=Sof(C44)=Sof(H36A)=
 Sof(H36B)=Sof(H36C)=Sof(HNTA)=Sof(HNTB)=FVAR(2)
 Sof(C19)=Sof(H28A)=Sof(H28B)=Sof(C18)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C20)=
 Sof(H29A)=Sof(H29B)=Sof(C21)=Sof(H30A)=Sof(H30B)=1-FVAR(3)
 Sof(C17)=Sof(H31A)=Sof(H31B)=Sof(C15)=Sof(H24A)=Sof(H24B)=Sof(C16)=Sof(H25A)=
 Sof(H25B)=Sof(C14)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(3)
 Sof(H75C)=Sof(H75D)=Sof(C51)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C52)=Sof(H77A)=
 Sof(H77B)=Sof(C53)=Sof(H29)=Sof(H76B)=1-FVAR(4)
 Sof(H75A)=Sof(H75B)=Sof(C55)=Sof(H74A)=Sof(H74B)=Sof(C56)=Sof(H73A)=Sof(H73B)=
 Sof(C57)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(4)
 Sof(H48C)=Sof(H48D)=Sof(C5)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C7)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=Sof(C2)=Sof(C1)=Sof(H42A)=Sof(H42B)=Sof(H42C)=1-FVAR(5)
 Sof(H48A)=Sof(H48B)=Sof(C4)=Sof(C8)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C3)=
 Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C6)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(5)
 Sof(H8BC)=Sof(H8BD)=Sof(C36)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C32)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C31)=Sof(C30)=Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(6)
 Sof(H8AA)=Sof(H8AB)=Sof(C33)=Sof(H1C)=Sof(H1D)=Sof(H1E)=Sof(C34)=Sof(C35)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C37)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(6)
 Sof(H1B)=Sof(C40)=Sof(O2)=1-FVAR(7)
 Sof(H1A)=Sof(O1)=Sof(C39)=FVAR(7)
 Sof(H13A)=Sof(C43)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(8)
 Sof(H13)=Sof(C42)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(8)
 Fixed X: C39(0.678885)
 Fixed Y: C39(0.356313) C22(0.687545)
 Fixed Z: C51(0.373096)
6.a Riding coordinates:
 C3(H40A,H40B,H40C), C6(H44A,H44B,H44C), C33(H1C,H1D,H1E), C22(H16A,H16B,H16C),
  C44(H36A,H36B,H36C), C50(H32A,H32B,H32C), C18(H27A,H27B,H27C), C43(H12A,H12B,
 H12C)
6.b Ternary CH refined with riding coordinates:
 C76(H61), C66(H70), C11(H51), C41(H13), C41(H13A)
6.c Secondary CH2 refined with riding coordinates:
 C54(H75A,H75B), C54(H75C,H75D), C77(H62A,H62B), C25(H19A,H19B), C25(H19C,
 H19D), C67(H71A,H71B), C75(H60A,H60B), C38(H8AA,H8AB), C38(H8BC,H8BD), C9(H48A,
 H48B), C9(H48C,H48D), C65(H69A,H69B), C55(H74A,H74B), C17(H31A,H31B), C15(H24A,
 H24B), C56(H73A,H73B), C16(H25A,H25B), C45(H37A,H37B), C26(H20A,H20B),
 C46(H38A,H38B), C27(H21A,H21B), C24(H18A,H18B), C23(H17A,H17B), C48(H34A,H34B),
  C49(H33A,H33B), C19(H28A,H28B), C20(H29A,H29B), C21(H30A,H30B), C52(H77A,
 H77B), C53(H29,H76B), C47(HNTA,HNTB), C47(HNTC,HNTD)
6.d Aromatic/amide H refined with riding coordinates:
 N4(H4), C74(H59), C64(H68), N1(H1A), N1(H1B), C69(H53), C71(H58), C70(H57),
 C59(H66), C58(H65), C61(H64)
6.e Fitted hexagon refined as free rotating group:
 C69(C68,C73,C72,C71,C70), C59(C58,C61,C62,C63,C60)
6.f Idealised Me refined as rotating group:
 C12(H50A,H50B,H50C), C8(H47A,H47B,H47C), C35(H3A,H3B,H3C), C37(H11A,H11B,
 H11C), C57(H72A,H72B,H72C), C28(H22A,H22B,H22C), C14(H23A,H23B,H23C), C51(H78A,
 H78B,H78C), C5(H45A,H45B,H45C), C7(H46A,H46B,H46C), C1(H42A,H42B,H42C),
 C36(H4A,H4B,H4C), C32(H7A,H7B,H7C), C30(H6A,H6B,H6C), C42(H14A,H14B,H14C)
;
_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
Sn2 Sn 0.66089(4) 0.56065(4) 0.23782(2) 0.03870(16) Uani 1 1 d . . . . .
Sn3 Sn 0.83917(4) 0.42147(4) 0.24310(3) 0.04541(18) Uani 1 1 d . . . . .
Sn1 Sn 0.46471(5) 0.56928(6) 0.30391(3) 0.0598(2) Uani 1 1 d . . . . .
Sn4 Sn 1.04754(5) 0.41228(6) 0.18879(4) 0.0713(3) Uani 1 1 d D . . . .
Cl1 Cl 0.36467(18) 0.57064(18) 0.23606(13) 0.0633(7) Uani 1 1 d . . . . .
Cl2 Cl 1.1327(2) 0.4177(2) 0.26285(19) 0.0893(13) Uani 1 1 d . . . . .
O6 O 0.7007(4) 0.4368(4) 0.2466(3) 0.0452(16) Uani 1 1 d . . . . .
O13 O 0.5558(4) 0.6437(4) 0.2633(3) 0.0440(16) Uani 1 1 d . . . . .
O11 O 0.7019(4) 0.5763(5) 0.3097(3) 0.0498(17) Uani 1 1 d . . . . .
O5 O 0.5491(5) 0.4906(4) 0.2674(3) 0.0488(18) Uani 1 1 d . . . . .
O9 O 0.9556(5) 0.4927(5) 0.2183(3) 0.0536(19) Uani 1 1 d . . . . .
O4 O 0.8123(5) 0.3964(5) 0.1695(3) 0.056(2) Uani 1 1 d . . . . .
O7 O 0.9505(5) 0.3396(5) 0.2263(4) 0.062(2) Uani 1 1 d . . . . .
O10 O 0.7983(4) 0.5419(4) 0.2249(3) 0.0451(17) Uani 1 1 d . . . . .
N3 N 0.7303(6) 0.6873(5) 0.2288(4) 0.050(2) Uani 1 1 d . . . . .
O14 O 0.4355(6) 0.6848(7) 0.3281(4) 0.073(3) Uani 1 1 d . . . . .
O12 O 0.5798(5) 0.5778(8) 0.3564(3) 0.074(3) Uani 1 1 d . . . . .
O3 O 0.9433(6) 0.3988(7) 0.1293(4) 0.079(3) Uani 1 1 d . . . . .
O8 O 1.0838(6) 0.2967(7) 0.1697(5) 0.090(4) Uani 1 1 d . . . . .
C54 C 0.8713(8) 0.4354(7) 0.3183(4) 0.060(3) Uani 1 1 d D . . . .
H75A H 0.909856 0.483662 0.322017 0.072 Uiso 0.78(3) 1 calc R U P A 1
H75B H 0.816425 0.446015 0.336868 0.072 Uiso 0.78(3) 1 calc R U P A 1
H75C H 0.915256 0.479717 0.321103 0.072 Uiso 0.22(3) 1 calc R U P A 2
H75D H 0.817554 0.453530 0.335753 0.072 Uiso 0.22(3) 1 calc R U P A 2
N2 N 0.7745(6) 0.2968(5) 0.2553(5) 0.067(3) Uani 1 1 d . . . . .
N4 N 0.6836(9) 0.5763(9) 0.4372(4) 0.081(4) Uani 1 1 d . . . . .
H4 H 0.666510 0.609492 0.460679 0.097 Uiso 1 1 calc R U . . .
C74 C 0.7079(7) 0.7567(7) 0.2451(5) 0.059(3) Uani 1 1 d D . . . .
H59 H 0.746123 0.801105 0.238104 0.071 Uiso 1 1 calc R U . . .
O15 O 0.6808(10) 0.4468(9) 0.4115(4) 0.103(4) Uani 1 1 d . . . . .
C77 C 0.9428(7) 0.5730(7) 0.2024(5) 0.054(3) Uani 1 1 d D . . . .
H62A H 0.936688 0.574589 0.166289 0.064 Uiso 1 1 calc R U . . .
H62B H 0.993844 0.607276 0.211814 0.064 Uiso 1 1 calc R U . . .
C25 C 0.6155(11) 0.5540(9) 0.1628(5) 0.078(4) Uani 1 1 d D U . . .
H19A H 0.652630 0.513547 0.145515 0.093 Uiso 0.672(18) 1 calc R U P B 1
H19B H 0.554699 0.532138 0.163256 0.093 Uiso 0.672(18) 1 calc R U P B 1
H19C H 0.666528 0.543416 0.141095 0.093 Uiso 0.328(18) 1 calc R U P B 2
H19D H 0.574227 0.507581 0.159513 0.093 Uiso 0.328(18) 1 calc R U P B 2
C67 C 0.5658(7) 0.4087(8) 0.2848(5) 0.062(3) Uani 1 1 d D . . . .
H71A H 0.513374 0.373948 0.279318 0.075 Uiso 1 1 calc R U . . .
H71B H 0.578665 0.409587 0.320408 0.075 Uiso 1 1 calc R U . . .
C75 C 0.8163(8) 0.6781(7) 0.2047(6) 0.062(3) Uani 1 1 d D . . . .
H60A H 0.852989 0.727226 0.210338 0.074 Uiso 1 1 calc R U . . .
H60B H 0.808574 0.670728 0.168983 0.074 Uiso 1 1 calc R U . . .
C13 C 0.6607(8) 0.5840(8) 0.3502(4) 0.054(3) Uani 1 1 d . . . . .
C38 C 0.5898(7) 0.3931(11) 0.0539(4) 0.084(5) Uani 1 1 d D U . . .
H8AA H 0.569490 0.380888 0.087553 0.101 Uiso 0.502(18) 1 calc R U P C 1
H8AB H 0.592267 0.453057 0.049704 0.101 Uiso 0.502(18) 1 calc R U P C 1
H8BC H 0.565893 0.403497 0.087037 0.101 Uiso 0.498(18) 1 calc R U P C 2
H8BD H 0.588146 0.333455 0.048216 0.101 Uiso 0.498(18) 1 calc R U P C 2
C64 C 0.8009(8) 0.2265(7) 0.2413(6) 0.073(4) Uani 1 1 d D . . . .
H68 H 0.762784 0.182047 0.248425 0.088 Uiso 1 1 calc R U . . .
C9 C 0.6528(12) 0.4790(9) 0.4899(4) 0.084(4) Uani 1 1 d D U . . .
H48A H 0.605775 0.516845 0.500652 0.101 Uiso 0.30(3) 1 calc R U P D 1
H48B H 0.704363 0.487359 0.511602 0.101 Uiso 0.30(3) 1 calc R U P D 1
H48C H 0.602723 0.515343 0.497900 0.101 Uiso 0.70(3) 1 calc R U P D 2
H48D H 0.702635 0.497208 0.510659 0.101 Uiso 0.70(3) 1 calc R U P D 2
C76 C 0.8592(7) 0.6049(6) 0.2266(5) 0.056(3) Uani 1 1 d D . . . .
H61 H 0.872622 0.616860 0.261796 0.067 Uiso 1 1 calc R U . . .
N1 N 0.7291(9) 0.3663(11) 0.0866(5) 0.103(5) Uani 1 1 d D . . . .
H1A H 0.703556 0.380562 0.114272 0.124 Uiso 0.584(19) 1 calc R U P C 1
H1B H 0.697691 0.340124 0.108724 0.124 Uiso 0.416(19) 1 calc R U P C 2
C66 C 0.6423(8) 0.3756(7) 0.2576(7) 0.082(5) Uani 1 1 d D . . . .
H70 H 0.618159 0.357116 0.225344 0.099 Uiso 1 1 calc R U . . .
C78 C 0.8613(9) 0.3881(10) 0.1321(6) 0.072(4) Uani 1 1 d . . . . .
C69 C 0.4985(5) 0.8165(6) 0.3397(3) 0.085(5) Uani 1 1 d G . . . .
H53 H 0.453612 0.830877 0.362388 0.102 Uiso 1 1 calc R U . . .
C68 C 0.4976(4) 0.7402(5) 0.3175(3) 0.067(4) Uani 1 1 d G . . . .
C73 C 0.5633(5) 0.7191(4) 0.2843(3) 0.051(3) Uani 1 1 d G . . . .
C72 C 0.6299(5) 0.7744(5) 0.2733(3) 0.061(3) Uani 1 1 d DG . . . .
C71 C 0.6308(5) 0.8507(4) 0.2956(4) 0.074(4) Uani 1 1 d G . . . .
H58 H 0.676381 0.888481 0.288070 0.088 Uiso 1 1 calc R U . . .
C70 C 0.5651(6) 0.8718(4) 0.3287(4) 0.082(5) Uani 1 1 d G . . . .
H57 H 0.565782 0.923913 0.343932 0.099 Uiso 1 1 calc R U . . .
C11 C 0.7193(10) 0.6062(10) 0.3936(5) 0.070(4) Uani 1 1 d . . . . .
H51 H 0.778892 0.581605 0.388634 0.083 Uiso 1 1 calc R U . . .
C65 C 0.6885(8) 0.3039(7) 0.2782(6) 0.069(4) Uani 1 1 d D . . . .
H69A H 0.695358 0.310322 0.314094 0.083 Uiso 1 1 calc R U . . .
H69B H 0.653677 0.253835 0.272004 0.083 Uiso 1 1 calc R U . . .
C12 C 0.7279(14) 0.6986(10) 0.3946(7) 0.096(6) Uani 1 1 d . . . . .
H50A H 0.768797 0.716044 0.368845 0.144 Uiso 1 1 calc R U . . .
H50B H 0.750557 0.715837 0.426627 0.144 Uiso 1 1 calc R U . . .
H50C H 0.670063 0.723414 0.388993 0.144 Uiso 1 1 calc R U . . .
C59 C 0.8876(6) 0.1278(4) 0.1972(5) 0.099(7) Uani 1 1 d G . . . .
H66 H 0.842310 0.089203 0.203529 0.119 Uiso 1 1 calc R U . . .
C58 C 0.9601(7) 0.1058(5) 0.1690(5) 0.106(7) Uani 1 1 d G . . . .
H65 H 0.964296 0.052091 0.156020 0.127 Uiso 1 1 calc R U . . .
C61 C 1.0263(6) 0.1622(6) 0.1597(4) 0.109(8) Uani 1 1 d G . . . .
H64 H 1.075857 0.147162 0.140389 0.131 Uiso 1 1 calc R U . . .
C62 C 1.0201(5) 0.2407(5) 0.1786(4) 0.088(6) Uani 1 1 d G . . . .
C63 C 0.9477(5) 0.2628(4) 0.2068(4) 0.069(4) Uani 1 1 d G . . . .
C60 C 0.8814(5) 0.2063(5) 0.2161(4) 0.087(6) Uani 1 1 d DG . . . .
C55 C 0.918(3) 0.3609(16) 0.3407(9) 0.131(8) Uani 0.78(3) 1 d D U P A 1
H74A H 0.881819 0.311541 0.334752 0.157 Uiso 0.78(3) 1 calc R U P A 1
H74B H 0.975502 0.353133 0.324459 0.157 Uiso 0.78(3) 1 calc R U P A 1
C10 C 0.6766(12) 0.4978(13) 0.4420(5) 0.086(5) Uani 1 1 d D . . . .
C41 C 0.8188(11) 0.3541(12) 0.0855(7) 0.096(6) Uani 1 1 d D . . . .
H13 H 0.848048 0.371405 0.054356 0.115 Uiso 0.57(4) 1 calc R U P E 1
H13A H 0.836661 0.396762 0.061253 0.115 Uiso 0.43(4) 1 calc R U P E 2
O1 O 0.7044(13) 0.3177(12) 0.0097(5) 0.125(11) Uani 0.584(19) 1 d D U P C 1
C4 C 0.619(4) 0.389(2) 0.4955(18) 0.138(8) Uani 0.30(3) 1 d D U P D 1
C17 C 0.4021(16) 0.491(3) 0.353(2) 0.161(9) Uani 0.717(19) 1 d D U P F 1
H31A H 0.412876 0.433985 0.342127 0.193 Uiso 0.717(19) 1 calc R U P F 1
H31B H 0.431897 0.496529 0.385495 0.193 Uiso 0.717(19) 1 calc R U P F 1
C8 C 0.713(4) 0.354(6) 0.501(3) 0.133(11) Uani 0.30(3) 1 d D U P D 1
H47A H 0.756659 0.396657 0.495096 0.199 Uiso 0.30(3) 1 calc R U P D 1
H47B H 0.721756 0.309227 0.477633 0.199 Uiso 0.30(3) 1 calc R U P D 1
H47C H 0.720741 0.332579 0.534594 0.199 Uiso 0.30(3) 1 calc R U P D 1
C15 C 0.2688(16) 0.429(2) 0.3938(15) 0.175(9) Uani 0.717(19) 1 d D U P F 1
H24A H 0.267721 0.377914 0.374262 0.210 Uiso 0.717(19) 1 calc R U P F 1
H24B H 0.308617 0.420196 0.422137 0.210 Uiso 0.717(19) 1 calc R U P F 1
C56 C 0.932(2) 0.3713(17) 0.3961(8) 0.131(8) Uani 0.78(3) 1 d D U P A 1
H73A H 0.874872 0.379410 0.412878 0.158 Uiso 0.78(3) 1 calc R U P A 1
H73B H 0.969718 0.419471 0.402595 0.158 Uiso 0.78(3) 1 calc R U P A 1
C3 C 0.576(5) 0.390(5) 0.547(2) 0.140(10) Uani 0.30(3) 1 d D U P D 1
H40A H 0.512849 0.400939 0.542925 0.211 Uiso 0.30(3) 1 d R U P D 1
H40B H 0.602646 0.434162 0.566342 0.211 Uiso 0.30(3) 1 d R U P D 1
H40C H 0.584593 0.338085 0.563490 0.211 Uiso 0.30(3) 1 d R U P D 1
C6 C 0.566(5) 0.329(4) 0.463(2) 0.140(11) Uani 0.30(3) 1 d D U P D 1
H44A H 0.586874 0.273104 0.468865 0.210 Uiso 0.30(3) 1 d R U P D 1
H44B H 0.573433 0.343035 0.428614 0.210 Uiso 0.30(3) 1 d R U P D 1
H44C H 0.503336 0.332478 0.471986 0.210 Uiso 0.30(3) 1 d R U P D 1
C33 C 0.554(3) 0.389(3) -0.0324(13) 0.131(9) Uani 0.502(18) 1 d D U P C 1
H1C H 0.532040 0.445099 -0.035800 0.197 Uiso 0.502(18) 1 d R U P C 1
H1D H 0.527971 0.354807 -0.058005 0.197 Uiso 0.502(18) 1 d R U P C 1
H1E H 0.618291 0.388905 -0.035689 0.197 Uiso 0.502(18) 1 d R U P C 1
C34 C 0.529(2) 0.356(2) 0.0170(11) 0.136(8) Uani 0.502(18) 1 d D U P C 1
C16 C 0.3036(14) 0.500(2) 0.3621(14) 0.164(9) Uani 0.717(19) 1 d D U P F 1
H25A H 0.272368 0.499916 0.330218 0.197 Uiso 0.717(19) 1 calc R U P F 1
H25B H 0.291746 0.552063 0.378741 0.197 Uiso 0.717(19) 1 calc R U P F 1
C35 C 0.529(3) 0.263(2) 0.0185(18) 0.148(11) Uani 0.502(18) 1 d D U P C 1
H3A H 0.567361 0.242173 -0.007608 0.222 Uiso 0.502(18) 1 calc R U P C 1
H3B H 0.469177 0.242538 0.013817 0.222 Uiso 0.502(18) 1 calc R U P C 1
H3C H 0.551623 0.244675 0.050382 0.222 Uiso 0.502(18) 1 calc R U P C 1
C45 C 1.228(3) 0.579(2) 0.1057(13) 0.144(8) Uani 0.60(2) 1 d D U P G 1
H37A H 1.271962 0.535169 0.098668 0.173 Uiso 0.60(2) 1 calc R U P G 1
H37B H 1.191331 0.586026 0.076129 0.173 Uiso 0.60(2) 1 calc R U P G 1
C37 C 0.443(2) 0.393(3) 0.0360(16) 0.134(9) Uani 0.502(18) 1 d D U P C 1
H11A H 0.417809 0.357081 0.061168 0.201 Uiso 0.502(18) 1 calc R U P C 1
H11B H 0.401086 0.398554 0.008878 0.201 Uiso 0.502(18) 1 calc R U P C 1
H11C H 0.454821 0.446685 0.050254 0.201 Uiso 0.502(18) 1 calc R U P C 1
C39 C 0.678885 0.356313 0.0451(8) 0.106(9) Uani 0.584(19) 1 d D U P C 1
C26 C 0.6147(19) 0.6323(14) 0.1318(9) 0.102(5) Uani 0.672(18) 1 d D U P B 1
H20A H 0.671185 0.661620 0.136385 0.122 Uiso 0.672(18) 1 calc R U P B 1
H20B H 0.609543 0.617673 0.096741 0.122 Uiso 0.672(18) 1 calc R U P B 1
C57 C 0.977(3) 0.2931(18) 0.4154(10) 0.155(10) Uani 0.78(3) 1 d D U P A 1
H72A H 1.033444 0.285129 0.398175 0.232 Uiso 0.78(3) 1 calc R U P A 1
H72B H 0.938997 0.245999 0.409533 0.232 Uiso 0.78(3) 1 calc R U P A 1
H72C H 0.988461 0.298532 0.450623 0.232 Uiso 0.78(3) 1 calc R U P A 1
C46 C 1.170(3) 0.553(2) 0.1493(12) 0.140(7) Uani 0.60(2) 1 d D U P G 1
H38A H 1.207298 0.542055 0.178389 0.168 Uiso 0.60(2) 1 calc R U P G 1
H38B H 1.128499 0.597411 0.157563 0.168 Uiso 0.60(2) 1 calc R U P G 1
C27 C 0.540(2) 0.6879(17) 0.1457(10) 0.118(6) Uani 0.672(18) 1 d D U P B 1
H21A H 0.557313 0.719795 0.174906 0.142 Uiso 0.672(18) 1 calc R U P B 1
H21B H 0.488504 0.653892 0.155080 0.142 Uiso 0.672(18) 1 calc R U P B 1
C28 C 0.511(3) 0.747(2) 0.1060(13) 0.174(12) Uani 0.672(18) 1 d D U P B 1
H22A H 0.559259 0.755639 0.082924 0.261 Uiso 0.672(18) 1 calc R U P B 1
H22B H 0.494132 0.799074 0.120980 0.261 Uiso 0.672(18) 1 calc R U P B 1
H22C H 0.459918 0.724186 0.088504 0.261 Uiso 0.672(18) 1 calc R U P B 1
C24 C 0.569(4) 0.632(2) 0.1459(13) 0.101(6) Uani 0.328(18) 1 d D U P B 2
H18A H 0.604076 0.679862 0.156407 0.122 Uiso 0.328(18) 1 calc R U P B 2
H18B H 0.510476 0.635268 0.161348 0.122 Uiso 0.328(18) 1 calc R U P B 2
C23 C 0.560(3) 0.632(2) 0.0902(12) 0.111(6) Uani 0.328(18) 1 d D U P B 2
H17A H 0.500610 0.652936 0.081077 0.133 Uiso 0.328(18) 1 calc R U P B 2
H17B H 0.565781 0.576066 0.077307 0.133 Uiso 0.328(18) 1 calc R U P B 2
C22 C 0.632(4) 0.687545 0.0681(19) 0.129(11) Uani 0.328(18) 1 d D U P B 2
H16A H 0.672012 0.654548 0.048230 0.194 Uiso 0.328(18) 1 d R U P B 2
H16B H 0.664444 0.713511 0.094800 0.194 Uiso 0.328(18) 1 d R U P B 2
H16C H 0.604634 0.729651 0.047462 0.194 Uiso 0.328(18) 1 d R U P B 2
C44 C 1.275(3) 0.656(2) 0.1169(17) 0.165(12) Uani 0.60(2) 1 d D U P G 1
H36A H 1.336424 0.651026 0.105593 0.247 Uiso 0.60(2) 1 d R U P G 1
H36B H 1.274816 0.664513 0.152515 0.247 Uiso 0.60(2) 1 d R U P G 1
H36C H 1.247650 0.703136 0.100796 0.247 Uiso 0.60(2) 1 d R U P G 1
C14 C 0.1765(17) 0.448(3) 0.4121(16) 0.209(14) Uani 0.717(19) 1 d D U P F 1
H23A H 0.140965 0.469431 0.385000 0.314 Uiso 0.717(19) 1 calc R U P F 1
H23B H 0.179763 0.488846 0.438291 0.314 Uiso 0.717(19) 1 calc R U P F 1
H23C H 0.149101 0.398152 0.424836 0.314 Uiso 0.717(19) 1 calc R U P F 1
C48 C 1.212(3) 0.515(4) 0.1375(17) 0.142(7) Uani 0.40(2) 1 d D U P G 2
H34A H 1.249874 0.483445 0.160069 0.171 Uiso 0.40(2) 1 calc R U P G 2
H34B H 1.208621 0.571965 0.149995 0.171 Uiso 0.40(2) 1 calc R U P G 2
C49 C 1.253(3) 0.515(3) 0.086(2) 0.147(8) Uani 0.40(2) 1 d D U P G 2
H33A H 1.317343 0.509491 0.088358 0.176 Uiso 0.40(2) 1 calc R U P G 2
H33B H 1.229465 0.468285 0.067069 0.176 Uiso 0.40(2) 1 calc R U P G 2
C50 C 1.230(5) 0.595(4) 0.059(2) 0.154(11) Uani 0.40(2) 1 d D U P G 2
H32A H 1.231048 0.639023 0.083582 0.231 Uiso 0.40(2) 1 d R U P G 2
H32B H 1.171127 0.591758 0.044542 0.231 Uiso 0.40(2) 1 d R U P G 2
H32C H 1.273855 0.605168 0.033974 0.231 Uiso 0.40(2) 1 d R U P G 2
C19 C 0.303(4) 0.387(7) 0.408(3) 0.175(10) Uani 0.283(19) 1 d D U P F 2
H28A H 0.282756 0.436734 0.425112 0.210 Uiso 0.283(19) 1 calc R U P F 2
H28B H 0.252479 0.348177 0.406437 0.210 Uiso 0.283(19) 1 calc R U P F 2
C18 C 0.380(5) 0.347(7) 0.437(3) 0.182(17) Uani 0.283(19) 1 d D U P F 2
H27A H 0.434695 0.355477 0.418421 0.273 Uiso 0.283(19) 1 d R U P F 2
H27B H 0.368923 0.288963 0.440914 0.273 Uiso 0.283(19) 1 d R U P F 2
H27C H 0.384243 0.373722 0.468760 0.273 Uiso 0.283(19) 1 d R U P F 2
C20 C 0.335(4) 0.408(6) 0.356(2) 0.170(9) Uani 0.283(19) 1 d D U P F 2
H29A H 0.374415 0.364237 0.343791 0.204 Uiso 0.283(19) 1 calc R U P F 2
H29B H 0.283813 0.411807 0.333484 0.204 Uiso 0.283(19) 1 calc R U P F 2
C21 C 0.384(6) 0.490(6) 0.358(5) 0.163(9) Uani 0.283(19) 1 d D U P F 2
H30A H 0.425497 0.482059 0.385552 0.196 Uiso 0.283(19) 1 calc R U P F 2
H30B H 0.338899 0.527865 0.370027 0.196 Uiso 0.283(19) 1 calc R U P F 2
C51 C 1.063(5) 0.339(8) 0.373096 0.150(13) Uani 0.22(3) 1 d D U P A 2
H78A H 1.097867 0.363955 0.346801 0.226 Uiso 0.22(3) 1 calc R U P A 2
H78B H 1.047677 0.282855 0.363761 0.226 Uiso 0.22(3) 1 calc R U P A 2
H78C H 1.098207 0.337735 0.403312 0.226 Uiso 0.22(3) 1 calc R U P A 2
C52 C 0.978(6) 0.389(6) 0.382(3) 0.135(8) Uani 0.22(3) 1 d D U P A 2
H77A H 0.957292 0.380757 0.415627 0.162 Uiso 0.22(3) 1 calc R U P A 2
H77B H 0.990493 0.447497 0.376716 0.162 Uiso 0.22(3) 1 calc R U P A 2
C53 C 0.908(7) 0.360(3) 0.345(4) 0.132(8) Uani 0.22(3) 1 d D U P A 2
H29 H 0.859847 0.331376 0.362744 0.158 Uiso 0.22(3) 1 calc R U P A 2
H76B H 0.934107 0.321372 0.321223 0.158 Uiso 0.22(3) 1 calc R U P A 2
C5 C 0.5382(18) 0.389(2) 0.4846(11) 0.145(9) Uani 0.70(3) 1 d D U P D 2
H45A H 0.536615 0.416467 0.452737 0.217 Uiso 0.70(3) 1 calc R U P D 2
H45B H 0.493272 0.412642 0.506171 0.217 Uiso 0.70(3) 1 calc R U P D 2
H45C H 0.526386 0.330674 0.480158 0.217 Uiso 0.70(3) 1 calc R U P D 2
C7 C 0.690(2) 0.330(2) 0.4951(12) 0.132(9) Uani 0.70(3) 1 d D U P D 2
H46A H 0.694075 0.292871 0.523340 0.198 Uiso 0.70(3) 1 calc R U P D 2
H46B H 0.748253 0.350866 0.487018 0.198 Uiso 0.70(3) 1 calc R U P D 2
H46C H 0.665920 0.299790 0.466955 0.198 Uiso 0.70(3) 1 calc R U P D 2
C2 C 0.6288(18) 0.4001(13) 0.5077(8) 0.133(7) Uani 0.70(3) 1 d D U P D 2
C1 C 0.622(2) 0.412(2) 0.5630(7) 0.141(9) Uani 0.70(3) 1 d D U P D 2
H42A H 0.618128 0.470047 0.570549 0.212 Uiso 0.70(3) 1 calc R U P D 2
H42B H 0.674398 0.388627 0.578831 0.212 Uiso 0.70(3) 1 calc R U P D 2
H42C H 0.569253 0.383878 0.575218 0.212 Uiso 0.70(3) 1 calc R U P D 2
C36 C 0.467(3) 0.365(2) 0.0023(18) 0.149(9) Uani 0.498(18) 1 d D U P C 2
H4A H 0.496239 0.329341 -0.021429 0.223 Uiso 0.498(18) 1 calc R U P C 2
H4B H 0.414172 0.388799 -0.012401 0.223 Uiso 0.498(18) 1 calc R U P C 2
H4C H 0.451500 0.334277 0.031614 0.223 Uiso 0.498(18) 1 calc R U P C 2
C32 C 0.479(3) 0.505(2) 0.0394(15) 0.144(11) Uani 0.498(18) 1 d D U P C 2
H7A H 0.467669 0.492579 0.073959 0.215 Uiso 0.498(18) 1 calc R U P C 2
H7B H 0.423290 0.511612 0.021982 0.215 Uiso 0.498(18) 1 calc R U P C 2
H7C H 0.513895 0.554995 0.036891 0.215 Uiso 0.498(18) 1 calc R U P C 2
C31 C 0.531(2) 0.434(2) 0.0165(11) 0.126(8) Uani 0.498(18) 1 d D U P C 2
C30 C 0.579(3) 0.464(3) -0.0295(14) 0.140(11) Uani 0.498(18) 1 d D U P C 2
H6A H 0.625726 0.425041 -0.037948 0.210 Uiso 0.498(18) 1 calc R U P C 2
H6B H 0.605157 0.517589 -0.023170 0.210 Uiso 0.498(18) 1 calc R U P C 2
H6C H 0.537257 0.468008 -0.056752 0.210 Uiso 0.498(18) 1 calc R U P C 2
C40 C 0.6840(13) 0.4209(17) 0.0525(11) 0.079(10) Uani 0.416(19) 1 d D U P C 2
O2 O 0.7007(17) 0.4918(14) 0.0444(12) 0.101(11) Uani 0.416(19) 1 d D U P C 2
C42 C 0.816(4) 0.2586(15) 0.0940(15) 0.124(13) Uani 0.57(4) 1 d D U P E 1
H14A H 0.770658 0.234435 0.073024 0.186 Uiso 0.57(4) 1 calc R U P E 1
H14B H 0.802223 0.247325 0.128463 0.186 Uiso 0.57(4) 1 calc R U P E 1
H14C H 0.873560 0.235050 0.085886 0.186 Uiso 0.57(4) 1 calc R U P E 1
C43 C 0.867(3) 0.279(3) 0.0642(19) 0.104(14) Uani 0.43(4) 1 d D U P E 2
H12A H 0.876120 0.238141 0.090232 0.156 Uiso 0.43(4) 1 d R U P E 2
H12B H 0.924553 0.295227 0.050996 0.156 Uiso 0.43(4) 1 d R U P E 2
H12C H 0.831506 0.254655 0.038007 0.156 Uiso 0.43(4) 1 d R U P E 2
C47 C 1.1203(15) 0.4781(15) 0.1358(9) 0.134(7) Uani 1 1 d D U . . .
HNTA H 1.163049 0.439611 0.121122 0.160 Uiso 0.60(2) 1 calc R U P G 1
HNTB H 1.078604 0.493597 0.109476 0.160 Uiso 0.60(2) 1 calc R U P G 1
HNTC H 1.121482 0.441812 0.106814 0.160 Uiso 0.40(2) 1 calc R U P G 2
HNTD H 1.081337 0.524163 0.126713 0.160 Uiso 0.40(2) 1 calc R U P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn2 O6 2.132(7) . ?
Sn2 O13 2.208(7) . ?
Sn2 O11 2.073(8) . ?
Sn2 O5 2.202(7) . ?
Sn2 O10 2.137(7) . ?
Sn2 N3 2.341(8) . ?
Sn2 C25 2.162(13) . ?
Sn3 O6 2.118(7) . ?
Sn3 O9 2.223(8) . ?
Sn3 O4 2.091(9) . ?
Sn3 O7 2.206(8) . ?
Sn3 O10 2.128(7) . ?
Sn3 C54 2.120(12) . ?
Sn3 N2 2.292(9) . ?
Sn1 Cl1 2.394(3) . ?
Sn1 O13 2.150(7) . ?
Sn1 O5 2.072(8) . ?
Sn1 O14 2.054(10) . ?
Sn1 O12 2.263(8) . ?
Sn1 C17 2.10(3) . ?
Sn1 C21 2.31(7) . ?
Sn4 Cl2 2.400(4) . ?
Sn4 O9 2.081(8) . ?
Sn4 O7 2.153(9) . ?
Sn4 O3 2.276(10) . ?
Sn4 O8 2.040(10) . ?
Sn4 C47 2.115(17) . ?
O6 C66 1.372(14) . ?
O13 C73 1.368(9) . ?
O11 C13 1.277(13) . ?
O5 C67 1.446(15) . ?
O9 C77 1.400(14) . ?
O4 C78 1.269(16) . ?
O7 C63 1.366(9) . ?
O10 C76 1.385(12) . ?
N3 C74 1.267(14) . ?
N3 C75 1.469(14) . ?
O14 C68 1.340(13) . ?
O12 C13 1.243(14) . ?
O3 C78 1.259(16) . ?
O8 C62 1.353(13) . ?
C54 H75A 0.9900 . ?
C54 H75B 0.9900 . ?
C54 H75C 0.9900 . ?
C54 H75D 0.9900 . ?
C54 C55 1.537(13) . ?
C54 C53 1.54(3) . ?
N2 C64 1.279(15) . ?
N2 C65 1.451(17) . ?
N4 H4 0.8800 . ?
N4 C11 1.394(19) . ?
N4 C10 1.30(2) . ?
C74 H59 0.9500 . ?
C74 C72 1.442(13) . ?
O15 C10 1.18(2) . ?
C77 H62A 0.9900 . ?
C77 H62B 0.9900 . ?
C77 C76 1.522(13) . ?
C25 H19A 0.9900 . ?
C25 H19B 0.9900 . ?
C25 H19C 0.9900 . ?
C25 H19D 0.9900 . ?
C25 C26 1.536(12) . ?
C25 C24 1.524(19) . ?
C67 H71A 0.9900 . ?
C67 H71B 0.9900 . ?
C67 C66 1.480(16) . ?
C75 H60A 0.9900 . ?
C75 H60B 0.9900 . ?
C75 C76 1.491(14) . ?
C13 C11 1.524(17) . ?
C38 H8AA 0.9900 . ?
C38 H8AB 0.9900 . ?
C38 H8BC 0.9900 . ?
C38 H8BD 0.9900 . ?
C38 C34 1.50(2) . ?
C38 C39 1.499(12) . ?
C38 C31 1.52(2) . ?
C38 C40 1.500(18) . ?
C64 H68 0.9500 . ?
C64 C60 1.440(15) . ?
C9 H48A 0.9900 . ?
C9 H48B 0.9900 . ?
C9 H48C 0.9900 . ?
C9 H48D 0.9900 . ?
C9 C10 1.391(16) . ?
C9 C4 1.57(3) . ?
C9 C2 1.43(2) . ?
C76 H61 1.0000 . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C41 1.38(2) . ?
N1 C39 1.375(17) . ?
N1 C40 1.46(2) . ?
C66 H70 1.0000 . ?
C66 C65 1.481(14) . ?
C78 C41 1.53(2) . ?
C69 H53 0.9500 . ?
C69 C68 1.3900 . ?
C69 C70 1.3900 . ?
C68 C73 1.3900 . ?
C73 C72 1.3900 . ?
C72 C71 1.3900 . ?
C71 H58 0.9500 . ?
C71 C70 1.3900 . ?
C70 H57 0.9500 . ?
C11 H51 1.0000 . ?
C11 C12 1.52(2) . ?
C65 H69A 0.9900 . ?
C65 H69B 0.9900 . ?
C12 H50A 0.9800 . ?
C12 H50B 0.9800 . ?
C12 H50C 0.9800 . ?
C59 H66 0.9500 . ?
C59 C58 1.3900 . ?
C59 C60 1.3900 . ?
C58 H65 0.9500 . ?
C58 C61 1.3900 . ?
C61 H64 0.9500 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 C60 1.3900 . ?
C55 H74A 0.9900 . ?
C55 H74B 0.9900 . ?
C55 C56 1.537(12) . ?
C41 H13 1.0000 . ?
C41 H13A 1.0000 . ?
C41 C42 1.583(19) . ?
C41 C43 1.55(2) . ?
O1 C39 1.217(12) . ?
C4 C8 1.545(14) . ?
C4 C3 1.547(14) . ?
C4 C6 1.549(14) . ?
C17 H31A 0.9900 . ?
C17 H31B 0.9900 . ?
C17 C16 1.521(14) . ?
C8 H47A 0.9800 . ?
C8 H47B 0.9800 . ?
C8 H47C 0.9800 . ?
C15 H24A 0.9900 . ?
C15 H24B 0.9900 . ?
C15 C16 1.541(14) . ?
C15 C14 1.521(14) . ?
C56 H73A 0.9900 . ?
C56 H73B 0.9900 . ?
C56 C57 1.547(9) . ?
C3 H40A 0.9800 . ?
C3 H40B 0.9800 . ?
C3 H40C 0.9800 . ?
C6 H44A 0.9800 . ?
C6 H44B 0.9800 . ?
C6 H44C 0.9800 . ?
C33 H1C 0.9800 . ?
C33 H1D 0.9800 . ?
C33 H1E 0.9800 . ?
C33 C34 1.50(2) . ?
C34 C35 1.527(14) . ?
C34 C37 1.52(2) . ?
C16 H25A 0.9900 . ?
C16 H25B 0.9900 . ?
C35 H3A 0.9800 . ?
C35 H3B 0.9800 . ?
C35 H3C 0.9800 . ?
C45 H37A 0.9900 . ?
C45 H37B 0.9900 . ?
C45 C46 1.543(12) . ?
C45 C44 1.49(3) . ?
C37 H11A 0.9800 . ?
C37 H11B 0.9800 . ?
C37 H11C 0.9800 . ?
C26 H20A 0.9900 . ?
C26 H20B 0.9900 . ?
C26 C27 1.51(2) . ?
C57 H72A 0.9800 . ?
C57 H72B 0.9800 . ?
C57 H72C 0.9800 . ?
C46 H38A 0.9900 . ?
C46 H38B 0.9900 . ?
C46 C47 1.49(2) . ?
C27 H21A 0.9900 . ?
C27 H21B 0.9900 . ?
C27 C28 1.516(18) . ?
C28 H22A 0.9800 . ?
C28 H22B 0.9800 . ?
C28 H22C 0.9800 . ?
C24 H18A 0.9900 . ?
C24 H18B 0.9900 . ?
C24 C23 1.53(3) . ?
C23 H17A 0.9900 . ?
C23 H17B 0.9900 . ?
C23 C22 1.54(3) . ?
C22 H16A 0.9800 . ?
C22 H16B 0.9800 . ?
C22 H16C 0.9800 . ?
C44 H36A 0.9800 . ?
C44 H36B 0.9800 . ?
C44 H36C 0.9800 . ?
C14 H23A 0.9800 . ?
C14 H23B 0.9800 . ?
C14 H23C 0.9800 . ?
C48 H34A 0.9900 . ?
C48 H34B 0.9900 . ?
C48 C49 1.53(3) . ?
C48 C47 1.52(3) . ?
C49 H33A 0.9900 . ?
C49 H33B 0.9900 . ?
C49 C50 1.53(3) . ?
C50 H32A 0.9800 . ?
C50 H32B 0.9800 . ?
C50 H32C 0.9800 . ?
C19 H28A 0.9900 . ?
C19 H28B 0.9900 . ?
C19 C18 1.541(14) . ?
C19 C20 1.542(14) . ?
C18 H27A 0.9800 . ?
C18 H27B 0.9800 . ?
C18 H27C 0.9800 . ?
C20 H29A 0.9900 . ?
C20 H29B 0.9900 . ?
C20 C21 1.539(14) . ?
C21 H30A 0.9900 . ?
C21 H30B 0.9900 . ?
C51 H78A 0.9800 . ?
C51 H78B 0.9800 . ?
C51 H78C 0.9800 . ?
C51 C52 1.54(3) . ?
C52 H77A 0.9900 . ?
C52 H77B 0.9900 . ?
C52 C53 1.54(3) . ?
C53 H29 0.9900 . ?
C53 H76B 0.9900 . ?
C5 H45A 0.9800 . ?
C5 H45B 0.9800 . ?
C5 H45C 0.9800 . ?
C5 C2 1.522(13) . ?
C7 H46A 0.9800 . ?
C7 H46B 0.9800 . ?
C7 H46C 0.9800 . ?
C7 C2 1.517(13) . ?
C2 C1 1.525(13) . ?
C1 H42A 0.9800 . ?
C1 H42B 0.9800 . ?
C1 H42C 0.9800 . ?
C36 H4A 0.9800 . ?
C36 H4B 0.9800 . ?
C36 H4C 0.9800 . ?
C36 C31 1.53(2) . ?
C32 H7A 0.9800 . ?
C32 H7B 0.9800 . ?
C32 H7C 0.9800 . ?
C32 C31 1.53(2) . ?
C31 C30 1.53(2) . ?
C30 H6A 0.9800 . ?
C30 H6B 0.9800 . ?
C30 H6C 0.9800 . ?
C40 O2 1.21(2) . ?
C42 H14A 0.9800 . ?
C42 H14B 0.9800 . ?
C42 H14C 0.9800 . ?
C43 H12A 0.9800 . ?
C43 H12B 0.9800 . ?
C43 H12C 0.9800 . ?
C47 HNTA 0.9900 . ?
C47 HNTB 0.9900 . ?
C47 HNTC 0.9900 . ?
C47 HNTD 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
O6 Sn2 O13 139.1(3) . . ?
O6 Sn2 O5 71.4(3) . . ?
O6 Sn2 O10 66.7(3) . . ?
O6 Sn2 N3 136.8(3) . . ?
O6 Sn2 C25 98.6(4) . . ?
O13 Sn2 N3 79.1(3) . . ?
O11 Sn2 O6 85.8(3) . . ?
O11 Sn2 O13 80.9(3) . . ?
O11 Sn2 O5 87.1(3) . . ?
O11 Sn2 O10 83.1(3) . . ?
O11 Sn2 N3 81.7(3) . . ?
O11 Sn2 C25 175.7(5) . . ?
O5 Sn2 O13 69.5(3) . . ?
O5 Sn2 N3 148.0(3) . . ?
O10 Sn2 O13 147.6(3) . . ?
O10 Sn2 O5 137.5(3) . . ?
O10 Sn2 N3 70.8(3) . . ?
O10 Sn2 C25 98.5(5) . . ?
C25 Sn2 O13 95.7(5) . . ?
C25 Sn2 O5 94.3(5) . . ?
C25 Sn2 N3 95.1(5) . . ?
O6 Sn3 O9 137.7(3) . . ?
O6 Sn3 O7 147.3(3) . . ?
O6 Sn3 O10 67.1(3) . . ?
O6 Sn3 C54 99.9(4) . . ?
O6 Sn3 N2 71.0(3) . . ?
O9 Sn3 N2 148.5(3) . . ?
O4 Sn3 O6 82.7(3) . . ?
O4 Sn3 O9 88.0(3) . . ?
O4 Sn3 O7 80.2(3) . . ?
O4 Sn3 O10 84.4(3) . . ?
O4 Sn3 C54 174.5(4) . . ?
O4 Sn3 N2 83.1(4) . . ?
O7 Sn3 O9 69.4(3) . . ?
O7 Sn3 N2 79.4(3) . . ?
O10 Sn3 O9 70.9(3) . . ?
O10 Sn3 O7 137.7(3) . . ?
O10 Sn3 N2 137.4(3) . . ?
C54 Sn3 O9 93.2(4) . . ?
C54 Sn3 O7 95.2(4) . . ?
C54 Sn3 O10 101.1(4) . . ?
C54 Sn3 N2 93.1(4) . . ?
O13 Sn1 Cl1 90.3(2) . . ?
O13 Sn1 O12 78.1(3) . . ?
O13 Sn1 C21 170(3) . . ?
O5 Sn1 Cl1 91.5(2) . . ?
O5 Sn1 O13 73.0(3) . . ?
O5 Sn1 O12 82.3(3) . . ?
O5 Sn1 C17 101.9(13) . . ?
O5 Sn1 C21 106(3) . . ?
O14 Sn1 Cl1 95.9(3) . . ?
O14 Sn1 O13 77.4(3) . . ?
O14 Sn1 O5 149.5(3) . . ?
O14 Sn1 O12 84.6(4) . . ?
O14 Sn1 C17 105.3(15) . . ?
O14 Sn1 C21 102(3) . . ?
O12 Sn1 Cl1 168.0(2) . . ?
O12 Sn1 C21 92(3) . . ?
C17 Sn1 Cl1 102.5(14) . . ?
C17 Sn1 O13 166.5(11) . . ?
C17 Sn1 O12 88.9(14) . . ?
C21 Sn1 Cl1 99(3) . . ?
O9 Sn4 Cl2 90.7(3) . . ?
O9 Sn4 O7 73.0(3) . . ?
O9 Sn4 O3 82.6(3) . . ?
O9 Sn4 C47 106.9(8) . . ?
O7 Sn4 Cl2 89.4(3) . . ?
O7 Sn4 O3 79.0(4) . . ?
O3 Sn4 Cl2 167.8(3) . . ?
O8 Sn4 Cl2 95.9(3) . . ?
O8 Sn4 O9 150.1(4) . . ?
O8 Sn4 O7 78.0(4) . . ?
O8 Sn4 O3 85.1(4) . . ?
O8 Sn4 C47 99.2(8) . . ?
C47 Sn4 Cl2 106.0(7) . . ?
C47 Sn4 O7 164.6(7) . . ?
C47 Sn4 O3 85.7(8) . . ?
Sn3 O6 Sn2 112.9(3) . . ?
C66 O6 Sn2 122.5(6) . . ?
C66 O6 Sn3 124.4(6) . . ?
Sn1 O13 Sn2 106.1(3) . . ?
C73 O13 Sn2 129.0(5) . . ?
C73 O13 Sn1 110.5(5) . . ?
C13 O11 Sn2 133.2(7) . . ?
Sn1 O5 Sn2 109.1(3) . . ?
C67 O5 Sn2 118.0(6) . . ?
C67 O5 Sn1 121.9(7) . . ?
Sn4 O9 Sn3 108.6(3) . . ?
C77 O9 Sn3 118.6(6) . . ?
C77 O9 Sn4 124.7(7) . . ?
C78 O4 Sn3 132.8(8) . . ?
Sn4 O7 Sn3 106.6(3) . . ?
C63 O7 Sn3 128.1(6) . . ?
C63 O7 Sn4 110.3(7) . . ?
Sn3 O10 Sn2 112.3(3) . . ?
C76 O10 Sn2 122.6(6) . . ?
C76 O10 Sn3 119.2(6) . . ?
C74 N3 Sn2 129.7(8) . . ?
C74 N3 C75 119.1(10) . . ?
C75 N3 Sn2 110.8(7) . . ?
C68 O14 Sn1 113.8(6) . . ?
C13 O12 Sn1 132.9(7) . . ?
C78 O3 Sn4 131.2(10) . . ?
C62 O8 Sn4 113.0(7) . . ?
Sn3 C54 H75A 108.8 . . ?
Sn3 C54 H75B 108.8 . . ?
Sn3 C54 H75C 108.0 . . ?
Sn3 C54 H75D 108.0 . . ?
H75A C54 H75B 107.7 . . ?
H75C C54 H75D 107.3 . . ?
C55 C54 Sn3 113.9(11) . . ?
C55 C54 H75A 108.8 . . ?
C55 C54 H75B 108.8 . . ?
C53 C54 Sn3 117(4) . . ?
C53 C54 H75C 108.0 . . ?
C53 C54 H75D 108.0 . . ?
C64 N2 Sn3 128.7(9) . . ?
C64 N2 C65 118.9(10) . . ?
C65 N2 Sn3 112.1(7) . . ?
C11 N4 H4 121.1 . . ?
C10 N4 H4 121.1 . . ?
C10 N4 C11 117.8(13) . . ?
N3 C74 H59 117.0 . . ?
N3 C74 C72 126.0(10) . . ?
C72 C74 H59 117.0 . . ?
O9 C77 H62A 110.2 . . ?
O9 C77 H62B 110.2 . . ?
O9 C77 C76 107.7(9) . . ?
H62A C77 H62B 108.5 . . ?
C76 C77 H62A 110.2 . . ?
C76 C77 H62B 110.2 . . ?
Sn2 C25 H19A 107.6 . . ?
Sn2 C25 H19B 107.6 . . ?
Sn2 C25 H19C 109.0 . . ?
Sn2 C25 H19D 109.0 . . ?
H19A C25 H19B 107.1 . . ?
H19C C25 H19D 107.8 . . ?
C26 C25 Sn2 118.7(14) . . ?
C26 C25 H19A 107.6 . . ?
C26 C25 H19B 107.6 . . ?
C24 C25 Sn2 113.0(18) . . ?
C24 C25 H19C 109.0 . . ?
C24 C25 H19D 109.0 . . ?
O5 C67 H71A 110.1 . . ?
O5 C67 H71B 110.1 . . ?
O5 C67 C66 108.2(10) . . ?
H71A C67 H71B 108.4 . . ?
C66 C67 H71A 110.1 . . ?
C66 C67 H71B 110.1 . . ?
N3 C75 H60A 110.3 . . ?
N3 C75 H60B 110.3 . . ?
N3 C75 C76 107.0(10) . . ?
H60A C75 H60B 108.6 . . ?
C76 C75 H60A 110.3 . . ?
C76 C75 H60B 110.3 . . ?
O11 C13 C11 114.3(10) . . ?
O12 C13 O11 126.3(10) . . ?
O12 C13 C11 119.3(10) . . ?
H8AA C38 H8AB 108.6 . . ?
H8BC C38 H8BD 107.6 . . ?
C34 C38 H8AA 110.3 . . ?
C34 C38 H8AB 110.3 . . ?
C34 C38 C39 106.9(17) . . ?
C39 C38 H8AA 110.3 . . ?
C39 C38 H8AB 110.3 . . ?
C31 C38 H8BC 108.7 . . ?
C31 C38 H8BD 108.7 . . ?
C40 C38 H8BC 108.7 . . ?
C40 C38 H8BD 108.7 . . ?
C40 C38 C31 114.2(19) . . ?
N2 C64 H68 116.0 . . ?
N2 C64 C60 128.0(11) . . ?
C60 C64 H68 116.0 . . ?
H48A C9 H48B 107.8 . . ?
H48C C9 H48D 106.2 . . ?
C10 C9 H48A 109.1 . . ?
C10 C9 H48B 109.1 . . ?
C10 C9 H48C 105.9 . . ?
C10 C9 H48D 105.9 . . ?
C10 C9 C4 113(2) . . ?
C10 C9 C2 125.8(16) . . ?
C4 C9 H48A 109.1 . . ?
C4 C9 H48B 109.1 . . ?
C2 C9 H48C 105.9 . . ?
C2 C9 H48D 105.9 . . ?
O10 C76 C77 106.6(9) . . ?
O10 C76 C75 107.2(9) . . ?
O10 C76 H61 108.3 . . ?
C77 C76 H61 108.3 . . ?
C75 C76 C77 117.8(10) . . ?
C75 C76 H61 108.3 . . ?
C41 N1 H1A 119.5 . . ?
C41 N1 H1B 118.7 . . ?
C41 N1 C40 122.5(16) . . ?
C39 N1 H1A 119.5 . . ?
C39 N1 C41 120.9(12) . . ?
C40 N1 H1B 118.7 . . ?
O6 C66 C67 110.4(10) . . ?
O6 C66 H70 105.4 . . ?
O6 C66 C65 110.9(10) . . ?
C67 C66 H70 105.4 . . ?
C67 C66 C65 118.1(13) . . ?
C65 C66 H70 105.4 . . ?
O4 C78 C41 117.4(12) . . ?
O3 C78 O4 127.7(13) . . ?
O3 C78 C41 114.7(13) . . ?
C68 C69 H53 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H53 120.0 . . ?
O14 C68 C69 121.5(7) . . ?
O14 C68 C73 118.5(7) . . ?
C73 C68 C69 120.0 . . ?
O13 C73 C68 116.0(6) . . ?
O13 C73 C72 124.0(6) . . ?
C68 C73 C72 120.0 . . ?
C73 C72 C74 125.5(7) . . ?
C73 C72 C71 120.0 . . ?
C71 C72 C74 113.9(7) . . ?
C72 C71 H58 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H58 120.0 . . ?
C69 C70 H57 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H57 120.0 . . ?
N4 C11 C13 110.6(12) . . ?
N4 C11 H51 109.0 . . ?
N4 C11 C12 111.7(14) . . ?
C13 C11 H51 109.0 . . ?
C12 C11 C13 107.5(12) . . ?
C12 C11 H51 109.0 . . ?
N2 C65 C66 109.0(11) . . ?
N2 C65 H69A 109.9 . . ?
N2 C65 H69B 109.9 . . ?
C66 C65 H69A 109.9 . . ?
C66 C65 H69B 109.9 . . ?
H69A C65 H69B 108.3 . . ?
C11 C12 H50A 109.5 . . ?
C11 C12 H50B 109.5 . . ?
C11 C12 H50C 109.5 . . ?
H50A C12 H50B 109.5 . . ?
H50A C12 H50C 109.5 . . ?
H50B C12 H50C 109.5 . . ?
C58 C59 H66 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H66 120.0 . . ?
C59 C58 H65 120.0 . . ?
C59 C58 C61 120.0 . . ?
C61 C58 H65 120.0 . . ?
C58 C61 H64 120.0 . . ?
C62 C61 C58 120.0 . . ?
C62 C61 H64 120.0 . . ?
O8 C62 C61 120.8(7) . . ?
O8 C62 C63 119.2(7) . . ?
C63 C62 C61 120.0 . . ?
O7 C63 C62 115.5(7) . . ?
O7 C63 C60 124.4(7) . . ?
C62 C63 C60 120.0 . . ?
C59 C60 C64 116.6(7) . . ?
C63 C60 C64 123.2(7) . . ?
C63 C60 C59 120.0 . . ?
C54 C55 H74A 109.3 . . ?
C54 C55 H74B 109.3 . . ?
H74A C55 H74B 107.9 . . ?
C56 C55 C54 111.7(15) . . ?
C56 C55 H74A 109.3 . . ?
C56 C55 H74B 109.3 . . ?
N4 C10 C9 109.6(16) . . ?
O15 C10 N4 128.9(15) . . ?
O15 C10 C9 121.2(19) . . ?
N1 C41 C78 110.3(13) . . ?
N1 C41 H13 114.6 . . ?
N1 C41 H13A 100.4 . . ?
N1 C41 C42 97(2) . . ?
N1 C41 C43 126(2) . . ?
C78 C41 H13 114.6 . . ?
C78 C41 H13A 100.4 . . ?
C78 C41 C42 104(2) . . ?
C78 C41 C43 114(2) . . ?
C42 C41 H13 114.6 . . ?
C43 C41 H13A 100.4 . . ?
C8 C4 C9 94(5) . . ?
C8 C4 C3 107.8(13) . . ?
C8 C4 C6 107.6(13) . . ?
C3 C4 C9 102(4) . . ?
C3 C4 C6 107.5(13) . . ?
C6 C4 C9 135(4) . . ?
Sn1 C17 H31A 107.5 . . ?
Sn1 C17 H31B 107.5 . . ?
H31A C17 H31B 107.0 . . ?
C16 C17 Sn1 119(2) . . ?
C16 C17 H31A 107.5 . . ?
C16 C17 H31B 107.5 . . ?
C4 C8 H47A 109.5 . . ?
C4 C8 H47B 109.5 . . ?
C4 C8 H47C 109.5 . . ?
H47A C8 H47B 109.5 . . ?
H47A C8 H47C 109.5 . . ?
H47B C8 H47C 109.5 . . ?
H24A C15 H24B 108.2 . . ?
C16 C15 H24A 109.6 . . ?
C16 C15 H24B 109.6 . . ?
C14 C15 H24A 109.6 . . ?
C14 C15 H24B 109.6 . . ?
C14 C15 C16 110.1(12) . . ?
C55 C56 H73A 110.2 . . ?
C55 C56 H73B 110.2 . . ?
C55 C56 C57 107.8(15) . . ?
H73A C56 H73B 108.5 . . ?
C57 C56 H73A 110.2 . . ?
C57 C56 H73B 110.2 . . ?
C4 C3 H40A 108.7 . . ?
C4 C3 H40B 109.2 . . ?
C4 C3 H40C 110.5 . . ?
H40A C3 H40B 109.5 . . ?
H40A C3 H40C 109.5 . . ?
H40B C3 H40C 109.5 . . ?
C4 C6 H44A 109.5 . . ?
C4 C6 H44B 109.6 . . ?
C4 C6 H44C 109.3 . . ?
H44A C6 H44B 109.5 . . ?
H44A C6 H44C 109.5 . . ?
H44B C6 H44C 109.5 . . ?
H1C C33 H1D 109.5 . . ?
H1C C33 H1E 109.5 . . ?
H1D C33 H1E 109.5 . . ?
C34 C33 H1C 109.5 . . ?
C34 C33 H1D 109.3 . . ?
C34 C33 H1E 109.6 . . ?
C38 C34 C33 107(3) . . ?
C38 C34 C35 112(3) . . ?
C38 C34 C37 98(2) . . ?
C33 C34 C35 112.5(16) . . ?
C33 C34 C37 112(2) . . ?
C37 C34 C35 113(2) . . ?
C17 C16 C15 110.5(12) . . ?
C17 C16 H25A 109.5 . . ?
C17 C16 H25B 109.5 . . ?
C15 C16 H25A 109.5 . . ?
C15 C16 H25B 109.5 . . ?
H25A C16 H25B 108.1 . . ?
C34 C35 H3A 109.5 . . ?
C34 C35 H3B 109.5 . . ?
C34 C35 H3C 109.5 . . ?
H3A C35 H3B 109.5 . . ?
H3A C35 H3C 109.5 . . ?
H3B C35 H3C 109.5 . . ?
H37A C45 H37B 108.1 . . ?
C46 C45 H37A 109.6 . . ?
C46 C45 H37B 109.6 . . ?
C44 C45 H37A 109.6 . . ?
C44 C45 H37B 109.6 . . ?
C44 C45 C46 110(2) . . ?
C34 C37 H11A 109.5 . . ?
C34 C37 H11B 109.5 . . ?
C34 C37 H11C 109.5 . . ?
H11A C37 H11B 109.5 . . ?
H11A C37 H11C 109.5 . . ?
H11B C37 H11C 109.5 . . ?
N1 C39 C38 108.7(13) . . ?
O1 C39 C38 128.5(16) . . ?
O1 C39 N1 122.6(12) . . ?
C25 C26 H20A 109.2 . . ?
C25 C26 H20B 109.2 . . ?
H20A C26 H20B 107.9 . . ?
C27 C26 C25 111.9(17) . . ?
C27 C26 H20A 109.2 . . ?
C27 C26 H20B 109.2 . . ?
C56 C57 H72A 109.5 . . ?
C56 C57 H72B 109.5 . . ?
C56 C57 H72C 109.5 . . ?
H72A C57 H72B 109.5 . . ?
H72A C57 H72C 109.5 . . ?
H72B C57 H72C 109.5 . . ?
C45 C46 H38A 109.9 . . ?
C45 C46 H38B 109.9 . . ?
H38A C46 H38B 108.3 . . ?
C47 C46 C45 109.0(19) . . ?
C47 C46 H38A 109.9 . . ?
C47 C46 H38B 109.9 . . ?
C26 C27 H21A 108.5 . . ?
C26 C27 H21B 108.5 . . ?
C26 C27 C28 115(2) . . ?
H21A C27 H21B 107.5 . . ?
C28 C27 H21A 108.5 . . ?
C28 C27 H21B 108.5 . . ?
C27 C28 H22A 109.5 . . ?
C27 C28 H22B 109.5 . . ?
C27 C28 H22C 109.5 . . ?
H22A C28 H22B 109.5 . . ?
H22A C28 H22C 109.5 . . ?
H22B C28 H22C 109.5 . . ?
C25 C24 H18A 109.6 . . ?
C25 C24 H18B 109.6 . . ?
C25 C24 C23 110(2) . . ?
H18A C24 H18B 108.1 . . ?
C23 C24 H18A 109.6 . . ?
C23 C24 H18B 109.6 . . ?
C24 C23 H17A 109.9 . . ?
C24 C23 H17B 109.9 . . ?
C24 C23 C22 109(2) . . ?
H17A C23 H17B 108.3 . . ?
C22 C23 H17A 109.9 . . ?
C22 C23 H17B 109.9 . . ?
C23 C22 H16A 109.5 . . ?
C23 C22 H16B 108.9 . . ?
C23 C22 H16C 110.0 . . ?
H16A C22 H16B 109.5 . . ?
H16A C22 H16C 109.5 . . ?
H16B C22 H16C 109.5 . . ?
C45 C44 H36A 108.1 . . ?
C45 C44 H36B 108.5 . . ?
C45 C44 H36C 111.8 . . ?
H36A C44 H36B 109.5 . . ?
H36A C44 H36C 109.5 . . ?
H36B C44 H36C 109.5 . . ?
C15 C14 H23A 109.5 . . ?
C15 C14 H23B 109.5 . . ?
C15 C14 H23C 109.5 . . ?
H23A C14 H23B 109.5 . . ?
H23A C14 H23C 109.5 . . ?
H23B C14 H23C 109.5 . . ?
H34A C48 H34B 108.2 . . ?
C49 C48 H34A 109.7 . . ?
C49 C48 H34B 109.7 . . ?
C47 C48 H34A 109.7 . . ?
C47 C48 H34B 109.7 . . ?
C47 C48 C49 110(3) . . ?
C48 C49 H33A 109.7 . . ?
C48 C49 H33B 109.7 . . ?
H33A C49 H33B 108.2 . . ?
C50 C49 C48 110(3) . . ?
C50 C49 H33A 109.7 . . ?
C50 C49 H33B 109.7 . . ?
C49 C50 H32A 108.1 . . ?
C49 C50 H32B 111.1 . . ?
C49 C50 H32C 109.3 . . ?
H32A C50 H32B 109.5 . . ?
H32A C50 H32C 109.5 . . ?
H32B C50 H32C 109.5 . . ?
H28A C19 H28B 108.4 . . ?
C18 C19 H28A 110.0 . . ?
C18 C19 H28B 110.0 . . ?
C18 C19 C20 108.5(14) . . ?
C20 C19 H28A 110.0 . . ?
C20 C19 H28B 110.0 . . ?
C19 C18 H27A 109.6 . . ?
C19 C18 H27B 110.0 . . ?
C19 C18 H27C 108.8 . . ?
H27A C18 H27B 109.5 . . ?
H27A C18 H27C 109.5 . . ?
H27B C18 H27C 109.5 . . ?
C19 C20 H29A 110.0 . . ?
C19 C20 H29B 110.0 . . ?
H29A C20 H29B 108.3 . . ?
C21 C20 C19 108.7(14) . . ?
C21 C20 H29A 110.0 . . ?
C21 C20 H29B 109.9 . . ?
Sn1 C21 H30A 102.9 . . ?
Sn1 C21 H30B 102.9 . . ?
C20 C21 Sn1 137(7) . . ?
C20 C21 H30A 102.9 . . ?
C20 C21 H30B 102.9 . . ?
H30A C21 H30B 105.1 . . ?
H78A C51 H78B 109.5 . . ?
H78A C51 H78C 109.5 . . ?
H78B C51 H78C 109.5 . . ?
C52 C51 H78A 109.5 . . ?
C52 C51 H78B 109.5 . . ?
C52 C51 H78C 109.5 . . ?
C51 C52 H77A 110.0 . . ?
C51 C52 H77B 110.0 . . ?
H77A C52 H77B 108.3 . . ?
C53 C52 C51 109(3) . . ?
C53 C52 H77A 110.0 . . ?
C53 C52 H77B 110.0 . . ?
C54 C53 H29 110.1 . . ?
C54 C53 H76B 110.1 . . ?
C52 C53 C54 108(3) . . ?
C52 C53 H29 110.1 . . ?
C52 C53 H76B 110.1 . . ?
H29 C53 H76B 108.4 . . ?
H45A C5 H45B 109.5 . . ?
H45A C5 H45C 109.5 . . ?
H45B C5 H45C 109.5 . . ?
C2 C5 H45A 109.5 . . ?
C2 C5 H45B 109.5 . . ?
C2 C5 H45C 109.5 . . ?
H46A C7 H46B 109.5 . . ?
H46A C7 H46C 109.5 . . ?
H46B C7 H46C 109.5 . . ?
C2 C7 H46A 109.5 . . ?
C2 C7 H46B 109.5 . . ?
C2 C7 H46C 109.5 . . ?
C9 C2 C5 101(2) . . ?
C9 C2 C7 117(2) . . ?
C9 C2 C1 103.9(19) . . ?
C5 C2 C1 111.3(12) . . ?
C7 C2 C5 111.4(12) . . ?
C7 C2 C1 111.0(12) . . ?
C2 C1 H42A 109.5 . . ?
C2 C1 H42B 109.5 . . ?
C2 C1 H42C 109.5 . . ?
H42A C1 H42B 109.5 . . ?
H42A C1 H42C 109.5 . . ?
H42B C1 H42C 109.5 . . ?
H4A C36 H4B 109.5 . . ?
H4A C36 H4C 109.5 . . ?
H4B C36 H4C 109.5 . . ?
C31 C36 H4A 109.5 . . ?
C31 C36 H4B 109.5 . . ?
C31 C36 H4C 109.5 . . ?
H7A C32 H7B 109.5 . . ?
H7A C32 H7C 109.5 . . ?
H7B C32 H7C 109.5 . . ?
C31 C32 H7A 109.5 . . ?
C31 C32 H7B 109.5 . . ?
C31 C32 H7C 109.5 . . ?
C38 C31 C36 102(3) . . ?
C38 C31 C32 111(3) . . ?
C38 C31 C30 114(3) . . ?
C32 C31 C36 110(2) . . ?
C32 C31 C30 110(2) . . ?
C30 C31 C36 109(2) . . ?
C31 C30 H6A 109.5 . . ?
C31 C30 H6B 109.5 . . ?
C31 C30 H6C 109.5 . . ?
H6A C30 H6B 109.5 . . ?
H6A C30 H6C 109.5 . . ?
H6B C30 H6C 109.5 . . ?
N1 C40 C38 104.1(15) . . ?
O2 C40 C38 120(2) . . ?
O2 C40 N1 127(2) . . ?
C41 C42 H14A 109.5 . . ?
C41 C42 H14B 109.5 . . ?
C41 C42 H14C 109.5 . . ?
H14A C42 H14B 109.5 . . ?
H14A C42 H14C 109.5 . . ?
H14B C42 H14C 109.5 . . ?
C41 C43 H12A 109.5 . . ?
C41 C43 H12B 109.6 . . ?
C41 C43 H12C 109.3 . . ?
H12A C43 H12B 109.5 . . ?
H12A C43 H12C 109.5 . . ?
H12B C43 H12C 109.5 . . ?
Sn4 C47 HNTA 107.0 . . ?
Sn4 C47 HNTB 107.0 . . ?
Sn4 C47 HNTC 104.4 . . ?
Sn4 C47 HNTD 104.4 . . ?
C46 C47 Sn4 121.1(17) . . ?
C46 C47 HNTA 107.0 . . ?
C46 C47 HNTB 107.0 . . ?
C48 C47 Sn4 131(2) . . ?
C48 C47 HNTC 104.4 . . ?
C48 C47 HNTD 104.4 . . ?
HNTA C47 HNTB 106.8 . . ?
HNTC C47 HNTD 105.6 . . ?

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
Sn2 O6 C66 C67 -27.4(17) . . . . ?
Sn2 O6 C66 C65 -160.3(10) . . . . ?
Sn2 O13 C73 C68 -149.2(5) . . . . ?
Sn2 O13 C73 C72 32.4(11) . . . . ?
Sn2 O11 C13 O12 6(2) . . . . ?
Sn2 O11 C13 C11 -171.8(8) . . . . ?
Sn2 O5 C67 C66 -27.6(14) . . . . ?
Sn2 O10 C76 C77 -164.9(7) . . . . ?
Sn2 O10 C76 C75 -38.0(13) . . . . ?
Sn2 N3 C74 C72 -2(2) . . . . ?
Sn2 N3 C75 C76 -42.0(13) . . . . ?
Sn2 C25 C26 C27 -75(3) . . . . ?
Sn2 C25 C24 C23 166(3) . . . . ?
Sn3 O6 C66 C67 146.7(9) . . . . ?
Sn3 O6 C66 C65 13.7(19) . . . . ?
Sn3 O9 C77 C76 24.8(12) . . . . ?
Sn3 O4 C78 O3 -5(3) . . . . ?
Sn3 O4 C78 C41 168.9(11) . . . . ?
Sn3 O7 C63 C62 149.8(7) . . . . ?
Sn3 O7 C63 C60 -34.4(13) . . . . ?
Sn3 O10 C76 C77 44.2(12) . . . . ?
Sn3 O10 C76 C75 171.2(8) . . . . ?
Sn3 C54 C55 C56 -175(3) . . . . ?
Sn3 C54 C53 C52 143(6) . . . . ?
Sn3 N2 C64 C60 4(2) . . . . ?
Sn3 N2 C65 C66 38.7(15) . . . . ?
Sn1 O13 C73 C68 -16.1(7) . . . . ?
Sn1 O13 C73 C72 165.6(4) . . . . ?
Sn1 O5 C67 C66 -167.7(9) . . . . ?
Sn1 O14 C68 C69 -166.0(5) . . . . ?
Sn1 O14 C68 C73 12.5(10) . . . . ?
Sn1 O12 C13 O11 -10(2) . . . . ?
Sn1 O12 C13 C11 167.3(10) . . . . ?
Sn1 C17 C16 C15 172(3) . . . . ?
Sn4 O9 C77 C76 169.6(8) . . . . ?
Sn4 O7 C63 C62 17.2(9) . . . . ?
Sn4 O7 C63 C60 -167.0(6) . . . . ?
Sn4 O3 C78 O4 14(3) . . . . ?
Sn4 O3 C78 C41 -160.6(12) . . . . ?
Sn4 O8 C62 C61 167.8(6) . . . . ?
Sn4 O8 C62 C63 -11.9(12) . . . . ?
O6 C66 C65 N2 -33.8(18) . . . . ?
O13 C73 C72 C74 -10.8(11) . . . . ?
O13 C73 C72 C71 178.3(8) . . . . ?
O11 C13 C11 N4 -151.2(12) . . . . ?
O11 C13 C11 C12 86.6(16) . . . . ?
O5 C67 C66 O6 33.1(17) . . . . ?
O5 C67 C66 C65 162.3(12) . . . . ?
O9 C77 C76 O10 -41.4(13) . . . . ?
O9 C77 C76 C75 -161.8(11) . . . . ?
O4 C78 C41 N1 22(2) . . . . ?
O4 C78 C41 C42 -80(3) . . . . ?
O4 C78 C41 C43 -126(3) . . . . ?
O7 C63 C60 C64 10.0(13) . . . . ?
O7 C63 C60 C59 -175.6(11) . . . . ?
N3 C74 C72 C73 -4.8(18) . . . . ?
N3 C74 C72 C71 166.6(11) . . . . ?
N3 C75 C76 O10 50.0(14) . . . . ?
N3 C75 C76 C77 170.1(11) . . . . ?
O14 C68 C73 O13 3.1(9) . . . . ?
O14 C68 C73 C72 -178.5(9) . . . . ?
O12 C13 C11 N4 31.0(19) . . . . ?
O12 C13 C11 C12 -91.2(18) . . . . ?
O3 C78 C41 N1 -162.9(16) . . . . ?
O3 C78 C41 C42 94(3) . . . . ?
O3 C78 C41 C43 49(3) . . . . ?
O8 C62 C63 O7 -4.4(11) . . . . ?
O8 C62 C63 C60 179.6(11) . . . . ?
C54 C55 C56 C57 179(3) . . . . ?
N2 C64 C60 C59 -168.8(14) . . . . ?
N2 C64 C60 C63 6(2) . . . . ?
C74 N3 C75 C76 131.8(13) . . . . ?
C74 C72 C71 C70 -172.0(9) . . . . ?
C25 C26 C27 C28 -156(3) . . . . ?
C25 C24 C23 C22 -101(4) . . . . ?
C67 C66 C65 N2 -162.8(13) . . . . ?
C75 N3 C74 C72 -174.1(12) . . . . ?
C64 N2 C65 C66 -135.9(15) . . . . ?
C69 C68 C73 O13 -178.4(8) . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C68 C73 C72 C74 171.0(10) . . . . ?
C68 C73 C72 C71 0.0 . . . . ?
C73 C72 C71 C70 0.0 . . . . ?
C72 C71 C70 C69 0.0 . . . . ?
C70 C69 C68 O14 178.4(9) . . . . ?
C70 C69 C68 C73 0.0 . . . . ?
C11 N4 C10 O15 -16(3) . . . . ?
C11 N4 C10 C9 171.0(14) . . . . ?
C65 N2 C64 C60 177.1(14) . . . . ?
C59 C58 C61 C62 0.0 . . . . ?
C58 C59 C60 C64 174.8(12) . . . . ?
C58 C59 C60 C63 0.0 . . . . ?
C58 C61 C62 O8 -179.6(11) . . . . ?
C58 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 O7 176.0(10) . . . . ?
C61 C62 C63 C60 0.0 . . . . ?
C62 C63 C60 C64 -174.4(12) . . . . ?
C62 C63 C60 C59 0.0 . . . . ?
C60 C59 C58 C61 0.0 . . . . ?
C10 N4 C11 C13 63.4(18) . . . . ?
C10 N4 C11 C12 -176.9(15) . . . . ?
C10 C9 C4 C8 85(3) . . . . ?
C10 C9 C4 C3 -166(3) . . . . ?
C10 C9 C4 C6 -35(6) . . . . ?
C10 C9 C2 C5 -72(2) . . . . ?
C10 C9 C2 C7 49(3) . . . . ?
C10 C9 C2 C1 172(2) . . . . ?
C41 N1 C39 C38 -166.0(17) . . . . ?
C41 N1 C39 O1 19(2) . . . . ?
C41 N1 C40 C38 159.9(17) . . . . ?
C41 N1 C40 O2 -54(4) . . . . ?
C4 C9 C10 N4 165(3) . . . . ?
C4 C9 C10 O15 -9(3) . . . . ?
C34 C38 C39 N1 -160.1(18) . . . . ?
C34 C38 C39 O1 14(3) . . . . ?
C45 C46 C47 Sn4 170(3) . . . . ?
C39 C38 C34 C33 -70(2) . . . . ?
C39 C38 C34 C35 54(3) . . . . ?
C39 C38 C34 C37 173.6(19) . . . . ?
C39 N1 C41 C78 166.6(14) . . . . ?
C39 N1 C41 C42 -85(2) . . . . ?
C44 C45 C46 C47 177(4) . . . . ?
C14 C15 C16 C17 167(5) . . . . ?
C49 C48 C47 Sn4 150(3) . . . . ?
C19 C20 C21 Sn1 174(8) . . . . ?
C18 C19 C20 C21 -82(10) . . . . ?
C51 C52 C53 C54 -128(7) . . . . ?
C2 C9 C10 N4 172(2) . . . . ?
C2 C9 C10 O15 -2(3) . . . . ?
C31 C38 C40 N1 -173(2) . . . . ?
C31 C38 C40 O2 37(4) . . . . ?
C40 C38 C31 C36 145(2) . . . . ?
C40 C38 C31 C32 -98(3) . . . . ?
C40 C38 C31 C30 27(3) . . . . ?
C40 N1 C41 C78 114(2) . . . . ?
C40 N1 C41 C43 -103(4) . . . . ?
C47 C48 C49 C50 90(5) . . . . ?

# end Validation Reply Form
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.683
_oxdiff_exptl_absorpt_empirical_full_min 0.642
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95827
2 0.04173

####################################################################### 
# 
# 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_L-Sn4-Boc
_database_code_depnum_ccdc_archive 'CCDC 2522701'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2026-01-14 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_audit_creation_date             2026-01-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2025/1
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H86 Cl2 N4 O14 Sn4'
_chemical_formula_sum            'C54 H86 Cl2 N4 O14 Sn4'
_chemical_formula_weight         1560.92
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Sn Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1164 4.3256 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.1563(2)
_cell_length_b                   16.4024(2)
_cell_length_c                   27.3019(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6787.24(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46104
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      55.2750
_cell_measurement_theta_min      2.7190
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    8.710
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            75276
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         55.350
_diffrn_reflns_theta_min         2.732
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00 107.00   0.50    0.09    --   62.14-125.00 150.00  168
  2  ω     45.00  71.00   0.50    0.09    --   62.14 -77.00 120.00   52
  3  ω     23.00 109.00   0.50    0.09    --   62.14-125.00 -30.00  172
  4  ω     -4.00  92.00   0.50    0.09    --   62.14 -99.00 -30.00  192
  5  ω     -6.00  64.00   0.50    0.09    --   62.14 -77.00-150.00  140
  6  ω     44.00  78.00   0.50    0.09    --   62.14 -77.00-180.00   68
  7  ω     -4.00  25.00   0.50    0.09    --   62.14 -38.00-150.00   58
  8  ω     -6.00  20.00   0.50    0.09    --   62.14 -19.00-150.00   52
  9  ω     -8.00  41.00   0.50    0.09    --   62.14 -38.00-120.00   98
 10  ω    -13.00  20.00   0.50    0.09    --   62.14 -19.00 -60.00   66
 11  ω    -11.00  62.00   0.50    0.09    --   62.14 -57.00   0.00  146
 12  ω    -11.00  22.00   0.50    0.09    --   62.14 -77.00 120.00   66
 13  ω    -33.00  -6.00   0.50    0.09    --  -64.64  38.00-180.00   54
 14  ω    -62.00   7.00   0.50    0.09    --  -64.64  57.00-180.00  138
 15  ω    -95.00 -43.00   0.50    0.09    --  -64.64 125.00  30.00  104
 16  ω    -15.00  72.00   0.50    0.05    --   -1.25  57.00 -60.00  174
 17  ω     30.00  71.00   0.50    0.05    --   -1.25  57.00  30.00   82
 18  ω    -32.00   9.00   0.50    0.05    --   -1.25 -38.00 150.00   82
 19  ω    -60.00 -34.00   0.50    0.05    --   -1.25 -38.00 150.00   52
 20  ω   -137.00 -54.00   0.50    0.09    --  -64.64 -57.00  30.00  166
 21  ω   -130.00-105.00   0.50    0.09    --  -64.64 -99.00 -30.00   50
 22  ω   -120.00 -68.00   0.50    0.09    --  -64.64 -77.00   0.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0185552000
_diffrn_orient_matrix_UB_12      -0.0266543000
_diffrn_orient_matrix_UB_13      0.0452188000
_diffrn_orient_matrix_UB_21      0.0120655000
_diffrn_orient_matrix_UB_22      -0.0770115000
_diffrn_orient_matrix_UB_23      -0.0148473000
_diffrn_orient_matrix_UB_31      0.0855209000
_diffrn_orient_matrix_UB_32      0.0050899000
_diffrn_orient_matrix_UB_33      0.0119021000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                11573
_reflns_number_total             12935
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.049(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         12935
_refine_ls_number_restraints     934
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.050
_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)+(0.1000P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1613
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95062
 0.04938
2. Shared sites
{C43, C43A}
3. Restrained distances
 C40-C39 = C41-C40 = C42-C41 = C44-C43 = C45-C44 = C46-C45 = C48-C47 = C49-C48
 = C50-C49 = C52-C51 = C53-C52 = C54-C53
 1.54 with sigma of 0.01
 C25-C24 = C28-C25 = C26-C25 = C27-C25
 1.54 with sigma of 0.01
 C24-C23
 1.51 with sigma of 0.01
 C39-C41 = C42-C40 = C43-C45 = C46-C44 = C47-C49 = C48-C50 = C51-C53 = C54-C52
 2.515 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C25A \\sim C26A \\sim C27A
\\sim C28A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C1 \\sim O3 \\sim N1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7
\\sim C8 \\sim C9 \\sim O3A \\sim N1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A
\\sim C6A \\sim C7A \\sim C8A \\sim C9A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Sn4 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C51A \\sim C52A \\sim C53A
\\sim C54A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C48A \\sim C49A \\sim C50A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Sn2 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C43A \\sim C44A \\sim C45A
\\sim C46A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Sn1 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C39A \\sim C40A \\sim C41A
\\sim C42A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O4 \\sim O5 \\sim N2 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim
C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim O6 \\sim O7: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C53A) \\sim Ueq,
Uanis(C54A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C43) = Uanis(C43A)
5. Same fragment restrains
{Sn1, C39A, C40A, C41A, C42A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Sn1, C39, C40, C41, C42}
{C47, C48A, C49A, C50A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C47, C48, C49, C50}
{O3A, N1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A} sigma for 1-2: 0.01, 1-3:
0.01
as in
{O3, N1, C2, C3, C4, C5, C6, C7, C8, C9}
{Sn2, C43A, C44A, C45A, C46A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Sn2, C43, C44, C45, C46}
{Sn4, C51A, C52A, C53A, C54A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Sn4, C51, C52, C53, C54}
{C24, C25A, C26A, C27A, C28A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C24, C25, C26, C27, C28}
6. Others
 Sof(O3A)=Sof(N1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(H3AC)=Sof(C4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(H9AC)=1-FVAR(1)
 Sof(O3)=Sof(N1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=
 Sof(C4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
 Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=
 Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(2)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(2)
 Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=
 Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(3)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(3)
 Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49C)=
 Sof(H49D)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(4)
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(4)
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=
 Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(5)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(5)
 Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=1-FVAR(6)
 Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(6)
7.a Riding coordinates:
 C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C28(H28A,H28B,H28C), C7(H7A,H7B,
 H7C), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC), C27A(H27D,H27E,H27F), C28A(H28D,
 H28E,H28F), C42A(H42D,H42E,H42F), C46A(H46D,H46E,H46F), C50A(H50D,H50E,H50F),
 C54A(H54D,H54E,H54F)
7.b Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C37(H37), C2(H2), C2A(H2A)
7.c Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B), C44(H44A,
 H44B), C45(H45A,H45B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
 C17(H17A,H17B), C19(H19A,H19B), C24(H24A,H24B), C24(H24C,H24D), C36(H36A,H36B),
  C38(H38A,H38B), C47(H47A,H47B), C47(H47C,H47D), C48(H48A,H48B), C49(H49A,
 H49B), C5(H5A,H5B), C5A(H5AA,H5AB), C39A(H39C,H39D), C40A(H40C,H40D),
 C41A(H41C,H41D), C43A(H43C,H43D), C44A(H44C,H44D), C45A(H45C,H45D), C48A(H48C,
 H48D), C49A(H49C,H49D), C51A(H51C,H51D), C52A(H52C,H52D), C53A(H53C,H53D)
7.d Aromatic/amide H refined with riding coordinates:
 N3(H3), C13(H13), C14(H14), C15(H15), C16(H16), C32(H32), C33(H33), C34(H34),
 C35(H35), N1(H1), N1A(H1A)
7.e Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C50(H50A,H50B,H50C), C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C3A(H3AA,H3AB,
 H3AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C26A(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.45247(5) 0.58772(6) 0.81216(5) 0.0716(3) Uani 1 1 d D . . . .
C39 C 0.382(2) 0.519(2) 0.8666(13) 0.152(9) Uani 0.784(19) 1 d D U P A 1
H39A H 0.427122 0.494058 0.887937 0.182 Uiso 0.784(19) 1 calc R U P A 1
H39B H 0.350201 0.559606 0.886980 0.182 Uiso 0.784(19) 1 calc R U P A 1
C40 C 0.316(2) 0.452(2) 0.8544(11) 0.162(9) Uani 0.784(19) 1 d D U P A 1
H40A H 0.346191 0.405393 0.839128 0.194 Uiso 0.784(19) 1 calc R U P A 1
H40B H 0.271078 0.473021 0.830972 0.194 Uiso 0.784(19) 1 calc R U P A 1
C41 C 0.270(2) 0.425(2) 0.9021(11) 0.169(9) Uani 0.784(19) 1 d D U P A 1
H41A H 0.314490 0.412485 0.927460 0.203 Uiso 0.784(19) 1 calc R U P A 1
H41B H 0.230985 0.468720 0.914453 0.203 Uiso 0.784(19) 1 calc R U P A 1
C42 C 0.215(3) 0.348(2) 0.8909(17) 0.205(15) Uani 0.784(19) 1 d D U P A 1
H42A H 0.211832 0.342662 0.855254 0.308 Uiso 0.784(19) 1 d R U P A 1
H42B H 0.156082 0.358182 0.904164 0.308 Uiso 0.784(19) 1 d R U P A 1
H42C H 0.239592 0.298472 0.905184 0.308 Uiso 0.784(19) 1 d R U P A 1
Sn2 Sn 0.66054(5) 0.57866(4) 0.75740(3) 0.0456(2) Uani 1 1 d D . . . .
C43 C 0.6274(9) 0.5647(9) 0.6820(6) 0.073(3) Uani 0.41(5) 1 d D U P B 1
H43A H 0.682456 0.563122 0.662516 0.087 Uiso 0.41(5) 1 calc R U P B 1
H43B H 0.597004 0.511744 0.677538 0.087 Uiso 0.41(5) 1 calc R U P B 1
C44 C 0.568(3) 0.6330(19) 0.6620(9) 0.083(5) Uani 0.41(5) 1 d D U P B 1
H44A H 0.514308 0.637153 0.682625 0.100 Uiso 0.41(5) 1 calc R U P B 1
H44B H 0.599701 0.685594 0.664025 0.100 Uiso 0.41(5) 1 calc R U P B 1
C45 C 0.541(3) 0.617(2) 0.6090(10) 0.094(6) Uani 0.41(5) 1 d D U P B 1
H45A H 0.508036 0.565146 0.606907 0.113 Uiso 0.41(5) 1 calc R U P B 1
H45B H 0.594270 0.612544 0.588288 0.113 Uiso 0.41(5) 1 calc R U P B 1
C46 C 0.482(4) 0.688(3) 0.5901(15) 0.117(10) Uani 0.41(5) 1 d D U P B 1
H46A H 0.464211 0.676668 0.556297 0.176 Uiso 0.41(5) 1 d R U P B 1
H46B H 0.515121 0.739188 0.591327 0.176 Uiso 0.41(5) 1 d R U P B 1
H46C H 0.429721 0.691988 0.610917 0.176 Uiso 0.41(5) 1 d R U P B 1
Sn3 Sn 0.83888(4) 0.43924(4) 0.76184(3) 0.03856(18) Uani 1 1 d . . . . .
Sn4 Sn 1.03546(5) 0.43109(6) 0.69604(3) 0.0602(3) Uani 1 1 d D . . . .
C51 C 1.0999(18) 0.523(2) 0.6504(14) 0.119(7) Uani 0.68(2) 1 d D U P C 1
H51A H 1.065521 0.529487 0.619808 0.143 Uiso 0.68(2) 1 calc R U P C 1
H51B H 1.099409 0.575535 0.667878 0.143 Uiso 0.68(2) 1 calc R U P C 1
C52 C 1.1957(17) 0.501(2) 0.6371(13) 0.123(7) Uani 0.68(2) 1 d D U P C 1
H52A H 1.232712 0.503080 0.666891 0.148 Uiso 0.68(2) 1 calc R U P C 1
H52B H 1.197894 0.444777 0.623956 0.148 Uiso 0.68(2) 1 calc R U P C 1
C53 C 1.2324(18) 0.560(2) 0.5989(14) 0.131(7) Uani 0.68(2) 1 d D U P C 1
H53A H 1.234724 0.615748 0.612942 0.158 Uiso 0.68(2) 1 calc R U P C 1
H53B H 1.192733 0.561400 0.570092 0.158 Uiso 0.68(2) 1 calc R U P C 1
C54 C 1.3250(19) 0.534(3) 0.5828(16) 0.161(13) Uani 0.68(2) 1 d D U P C 1
H54A H 1.355889 0.509092 0.610466 0.242 Uiso 0.68(2) 1 calc R U P C 1
H54B H 1.357934 0.582205 0.571669 0.242 Uiso 0.68(2) 1 calc R U P C 1
H54C H 1.320431 0.494848 0.555920 0.242 Uiso 0.68(2) 1 calc R U P C 1
Cl1 Cl 0.3669(2) 0.5818(2) 0.7382(2) 0.0902(14) Uani 1 1 d . . . . .
Cl2 Cl 1.1350(2) 0.42939(19) 0.76402(15) 0.0643(8) Uani 1 1 d . . . . .
O1 O 0.5578(6) 0.6018(7) 0.8712(4) 0.074(3) Uani 1 1 d . . . . .
O2 O 0.6878(5) 0.6040(5) 0.8314(3) 0.053(2) Uani 1 1 d . . . . .
O4 O 0.4154(6) 0.7031(7) 0.8311(5) 0.091(4) Uani 1 1 d . U . . .
O5 O 0.5496(6) 0.6600(5) 0.7745(4) 0.065(3) Uani 1 1 d . U . . .
O6 O 0.7982(5) 0.5631(4) 0.7531(3) 0.0461(17) Uani 1 1 d . U . . .
O7 O 0.9503(5) 0.5096(5) 0.7332(3) 0.0506(19) Uani 1 1 d . U . . .
O8 O 0.7977(5) 0.4245(5) 0.6899(3) 0.0503(18) Uani 1 1 d . . . . .
O9 O 0.9209(6) 0.4222(8) 0.6435(3) 0.073(3) Uani 1 1 d . . . . .
O10 O 0.8193(11) 0.5544(10) 0.5884(5) 0.109(5) Uani 1 1 d . . . . .
O11 O 1.0650(6) 0.3152(7) 0.6723(4) 0.073(3) Uani 1 1 d . . . . .
O12 O 0.9441(5) 0.3565(5) 0.7363(3) 0.0448(17) Uani 1 1 d . . . . .
O13 O 0.7025(5) 0.4581(5) 0.7748(3) 0.0474(19) Uani 1 1 d . . . . .
O14 O 0.5448(5) 0.5078(5) 0.7823(4) 0.054(2) Uani 1 1 d . . . . .
N2 N 0.7254(7) 0.7031(6) 0.7454(5) 0.068(3) Uani 1 1 d . U . . .
N3 N 0.8149(10) 0.4218(10) 0.5608(5) 0.080(4) Uani 1 1 d . . . . .
H3 H 0.829607 0.388478 0.536894 0.095 Uiso 1 1 calc R U . . .
N4 N 0.7687(6) 0.3126(5) 0.7701(4) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.6389(10) 0.6122(12) 0.8683(6) 0.077(4) Uani 1 1 d . U . . .
C10 C 0.4795(9) 0.7591(9) 0.8225(8) 0.085(4) Uani 1 1 d . U . . .
C11 C 0.5523(9) 0.7383(7) 0.7932(7) 0.072(3) Uani 1 1 d . U . . .
C12 C 0.6195(10) 0.7940(9) 0.7857(8) 0.081(3) Uani 1 1 d . U . . .
C13 C 0.6117(11) 0.8726(9) 0.8046(8) 0.091(4) Uani 1 1 d . U . . .
H13 H 0.655962 0.912329 0.798426 0.110 Uiso 1 1 calc R U . . .
C14 C 0.5384(11) 0.8916(9) 0.8323(8) 0.095(4) Uani 1 1 d . U . . .
H14 H 0.532542 0.945678 0.844394 0.114 Uiso 1 1 calc R U . . .
C15 C 0.4760(12) 0.8382(11) 0.8429(8) 0.097(4) Uani 1 1 d . U . . .
H15 H 0.429032 0.852801 0.864222 0.117 Uiso 1 1 calc R U . . .
C16 C 0.6981(9) 0.7745(7) 0.7599(7) 0.074(3) Uani 1 1 d . U . . .
H16 H 0.735582 0.819130 0.752322 0.088 Uiso 1 1 calc R U . . .
C17 C 0.8115(9) 0.6958(7) 0.7224(7) 0.069(3) Uani 1 1 d . U . . .
H17A H 0.846123 0.745988 0.728256 0.083 Uiso 1 1 calc R U . . .
H17B H 0.804308 0.688941 0.686570 0.083 Uiso 1 1 calc R U . . .
C18 C 0.8585(9) 0.6251(8) 0.7427(7) 0.068(3) Uani 1 1 d . U . . .
H18 H 0.881741 0.643417 0.775211 0.082 Uiso 1 1 calc R U . . .
C19 C 0.9342(8) 0.5933(8) 0.7164(6) 0.060(3) Uani 1 1 d . U . . .
H19A H 0.986704 0.627665 0.722804 0.072 Uiso 1 1 calc R U . . .
H19B H 0.922461 0.593672 0.680715 0.072 Uiso 1 1 calc R U . . .
C20 C 0.8407(8) 0.4163(8) 0.6503(4) 0.055(3) Uani 1 1 d . . . . .
C21 C 0.7797(11) 0.3947(11) 0.6059(5) 0.076(4) Uani 1 1 d . . . . .
H21 H 0.720334 0.419973 0.611018 0.091 Uiso 1 1 calc R U . . .
C22 C 0.7703(15) 0.3025(11) 0.6048(7) 0.093(6) Uani 1 1 d . . . . .
H22A H 0.827485 0.277263 0.611904 0.140 Uiso 1 1 calc R U . . .
H22B H 0.750075 0.285322 0.572335 0.140 Uiso 1 1 calc R U . . .
H22C H 0.727187 0.285423 0.629557 0.140 Uiso 1 1 calc R U . . .
C23 C 0.8231(13) 0.4981(14) 0.5581(5) 0.087(5) Uani 1 1 d D . . . .
C24 C 0.8473(15) 0.5220(11) 0.5090(5) 0.096(5) Uani 1 1 d D U . . .
H24A H 0.792784 0.517183 0.489226 0.115 Uiso 0.51(5) 1 calc R U P D 1
H24B H 0.887801 0.479163 0.496926 0.115 Uiso 0.51(5) 1 calc R U P D 1
H24C H 0.803370 0.496827 0.486838 0.115 Uiso 0.49(5) 1 calc R U P D 2
H24D H 0.904445 0.495313 0.501886 0.115 Uiso 0.49(5) 1 calc R U P D 2
C25 C 0.889(2) 0.6024(15) 0.4943(10) 0.117(6) Uani 0.51(5) 1 d D U P D 1
C26 C 0.911(4) 0.582(3) 0.4404(10) 0.127(10) Uani 0.51(5) 1 d D U P D 1
H26A H 0.896970 0.524971 0.433756 0.190 Uiso 0.51(5) 1 calc R U P D 1
H26B H 0.974350 0.591336 0.434722 0.190 Uiso 0.51(5) 1 calc R U P D 1
H26C H 0.876800 0.617381 0.418647 0.190 Uiso 0.51(5) 1 calc R U P D 1
C27 C 0.977(2) 0.597(3) 0.5215(17) 0.132(10) Uani 0.51(5) 1 d D U P D 1
H27A H 1.025535 0.603975 0.498174 0.198 Uiso 0.51(5) 1 calc R U P D 1
H27B H 0.981939 0.544196 0.537675 0.198 Uiso 0.51(5) 1 calc R U P D 1
H27C H 0.979832 0.640710 0.546185 0.198 Uiso 0.51(5) 1 calc R U P D 1
C28 C 0.821(4) 0.6705(18) 0.5004(16) 0.120(10) Uani 0.51(5) 1 d D U P D 1
H28A H 0.760823 0.647685 0.500254 0.180 Uiso 0.51(5) 1 d R U P D 1
H28B H 0.827053 0.708825 0.473144 0.180 Uiso 0.51(5) 1 d R U P D 1
H28C H 0.830863 0.699045 0.531424 0.180 Uiso 0.51(5) 1 d R U P D 1
C29 C 1.0026(9) 0.2603(10) 0.6821(5) 0.066(4) Uani 1 1 d . . . . .
C30 C 0.9380(8) 0.2811(7) 0.7158(5) 0.049(3) Uani 1 1 d . . . . .
C31 C 0.8681(9) 0.2258(8) 0.7253(6) 0.060(3) Uani 1 1 d . . . . .
C32 C 0.8713(11) 0.1500(9) 0.7032(7) 0.077(5) Uani 1 1 d . . . . .
H32 H 0.826232 0.111836 0.710794 0.092 Uiso 1 1 calc R U . . .
C33 C 0.9351(11) 0.1272(10) 0.6712(7) 0.081(5) Uani 1 1 d . . . . .
H33 H 0.935328 0.074185 0.657136 0.097 Uiso 1 1 calc R U . . .
C34 C 1.0011(11) 0.1847(11) 0.6593(6) 0.083(6) Uani 1 1 d . . . . .
H34 H 1.044714 0.171557 0.635591 0.099 Uiso 1 1 calc R U . . .
C35 C 0.7928(8) 0.2437(7) 0.7528(6) 0.061(4) Uani 1 1 d . . . . .
H35 H 0.754754 0.199076 0.759441 0.074 Uiso 1 1 calc R U . . .
C36 C 0.6839(8) 0.3224(8) 0.7951(6) 0.064(4) Uani 1 1 d . . . . .
H36A H 0.693096 0.329215 0.830793 0.077 Uiso 1 1 calc R U . . .
H36B H 0.646369 0.273782 0.789758 0.077 Uiso 1 1 calc R U . . .
C37 C 0.6412(8) 0.3954(7) 0.7745(6) 0.059(3) Uani 1 1 d . . . . .
H37 H 0.628140 0.383075 0.739347 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5569(8) 0.4272(8) 0.7968(5) 0.054(3) Uani 1 1 d . . . . .
H38A H 0.506389 0.393618 0.785758 0.065 Uiso 1 1 calc R U . . .
H38B H 0.560302 0.423986 0.832948 0.065 Uiso 1 1 calc R U . . .
C47 C 0.8841(11) 0.4462(9) 0.8356(5) 0.073(4) Uani 1 1 d D U . . .
H47A H 0.944114 0.470020 0.835063 0.088 Uiso 0.63(2) 1 calc R U P E 1
H47B H 0.845642 0.485310 0.853145 0.088 Uiso 0.63(2) 1 calc R U P E 1
H47C H 0.911424 0.500356 0.840744 0.088 Uiso 0.37(2) 1 calc R U P E 2
H47D H 0.832354 0.442542 0.857647 0.088 Uiso 0.37(2) 1 calc R U P E 2
C48 C 0.8881(17) 0.3686(14) 0.8661(10) 0.094(5) Uani 0.63(2) 1 d D U P E 1
H48A H 0.834708 0.335589 0.859721 0.112 Uiso 0.63(2) 1 calc R U P E 1
H48B H 0.888583 0.383183 0.901273 0.112 Uiso 0.63(2) 1 calc R U P E 1
C49 C 0.971(2) 0.3174(17) 0.8542(11) 0.107(6) Uani 0.63(2) 1 d D U P E 1
H49A H 0.964489 0.291954 0.821521 0.129 Uiso 0.63(2) 1 calc R U P E 1
H49B H 1.023679 0.352905 0.853666 0.129 Uiso 0.63(2) 1 calc R U P E 1
C50 C 0.982(3) 0.251(2) 0.8934(14) 0.146(10) Uani 0.63(2) 1 d D U P E 1
H50A H 1.011565 0.203454 0.878948 0.218 Uiso 0.63(2) 1 calc R U P E 1
H50B H 0.923944 0.234639 0.905759 0.218 Uiso 0.63(2) 1 calc R U P E 1
H50C H 1.017776 0.272094 0.920462 0.218 Uiso 0.63(2) 1 calc R U P E 1
O3 O 0.8000(17) 0.5140(17) 0.9561(10) 0.104(8) Uani 0.509(13) 1 d D U P F 1
N1 N 0.7757(17) 0.622(2) 0.9162(10) 0.091(4) Uani 0.509(13) 1 d D U P F 1
H1 H 0.806417 0.637040 0.890331 0.109 Uiso 0.509(13) 1 calc R U P F 1
C2 C 0.687(2) 0.648(2) 0.9139(19) 0.088(4) Uani 0.509(13) 1 d D U P F 1
H2 H 0.654054 0.635940 0.944847 0.105 Uiso 0.509(13) 1 calc R U P F 1
C3 C 0.688(3) 0.750(2) 0.9022(16) 0.104(8) Uani 0.509(13) 1 d D U P F 1
H3A H 0.714174 0.778874 0.930102 0.156 Uiso 0.509(13) 1 calc R U P F 1
H3B H 0.627731 0.769449 0.896921 0.156 Uiso 0.509(13) 1 calc R U P F 1
H3C H 0.723447 0.760460 0.872770 0.156 Uiso 0.509(13) 1 calc R U P F 1
C4 C 0.8225(18) 0.582(2) 0.9477(11) 0.093(4) Uani 0.509(13) 1 d D U P F 1
C5 C 0.9140(15) 0.606(3) 0.9457(11) 0.092(4) Uani 0.509(13) 1 d D U P F 1
H5A H 0.916506 0.665455 0.952929 0.111 Uiso 0.509(13) 1 calc R U P F 1
H5B H 0.934641 0.599033 0.911593 0.111 Uiso 0.509(13) 1 calc R U P F 1
C6 C 0.9802(17) 0.564(2) 0.9794(11) 0.109(5) Uani 0.509(13) 1 d D U P F 1
C7 C 0.953(3) 0.586(3) 1.0325(12) 0.123(8) Uani 0.509(13) 1 d D U P F 1
H7A H 0.967562 0.540283 1.053876 0.185 Uiso 0.509(13) 1 d R U P F 1
H7B H 0.986832 0.634223 1.042216 0.185 Uiso 0.509(13) 1 d R U P F 1
H7C H 0.889422 0.598283 1.035436 0.185 Uiso 0.509(13) 1 d R U P F 1
C8 C 0.982(3) 0.464(3) 0.9676(17) 0.135(10) Uani 0.509(13) 1 d D U P F 1
H8A H 0.923018 0.441196 0.972902 0.202 Uiso 0.509(13) 1 calc R U P F 1
H8B H 1.024227 0.437261 0.989440 0.202 Uiso 0.509(13) 1 calc R U P F 1
H8C H 0.999643 0.455341 0.933479 0.202 Uiso 0.509(13) 1 calc R U P F 1
C9 C 1.056(2) 0.617(3) 0.9680(16) 0.121(8) Uani 0.509(13) 1 d D U P F 1
H9A H 1.062831 0.628009 0.932974 0.182 Uiso 0.509(13) 1 d R U P F 1
H9B H 1.047241 0.668819 0.985504 0.182 Uiso 0.509(13) 1 d R U P F 1
H9C H 1.108191 0.589559 0.980594 0.182 Uiso 0.509(13) 1 d R U P F 1
O3A O 0.7937(14) 0.6678(17) 0.9906(7) 0.092(6) Uani 0.491(13) 1 d D U P F 2
N1A N 0.7704(17) 0.640(3) 0.9166(10) 0.091(4) Uani 0.491(13) 1 d D U P F 2
H1A H 0.795895 0.636725 0.887669 0.109 Uiso 0.491(13) 1 calc R U P F 2
C2A C 0.6766(19) 0.632(2) 0.9149(19) 0.089(4) Uani 0.491(13) 1 d D U P F 2
H2A H 0.657134 0.590697 0.939717 0.107 Uiso 0.491(13) 1 calc R U P F 2
C3A C 0.635(2) 0.724(2) 0.9299(16) 0.096(8) Uani 0.491(13) 1 d D U P F 2
H3AA H 0.679954 0.766356 0.924647 0.144 Uiso 0.491(13) 1 calc R U P F 2
H3AB H 0.617168 0.724364 0.964453 0.144 Uiso 0.491(13) 1 calc R U P F 2
H3AC H 0.583421 0.736100 0.909360 0.144 Uiso 0.491(13) 1 calc R U P F 2
C4A C 0.8256(19) 0.650(2) 0.9529(11) 0.095(4) Uani 0.491(13) 1 d D U P F 2
C5A C 0.9034(17) 0.601(3) 0.9462(10) 0.093(4) Uani 0.491(13) 1 d D U P F 2
H5AA H 0.936855 0.625291 0.918580 0.112 Uiso 0.491(13) 1 calc R U P F 2
H5AB H 0.883735 0.546545 0.935410 0.112 Uiso 0.491(13) 1 calc R U P F 2
C6A C 0.968(2) 0.589(2) 0.9881(12) 0.111(5) Uani 0.491(13) 1 d D U P F 2
C7A C 0.915(3) 0.550(3) 1.0307(14) 0.123(9) Uani 0.491(13) 1 d D U P F 2
H7AA H 0.956464 0.525575 1.054315 0.185 Uiso 0.491(13) 1 calc R U P F 2
H7AB H 0.876234 0.507514 1.017785 0.185 Uiso 0.491(13) 1 calc R U P F 2
H7AC H 0.880214 0.591973 1.047047 0.185 Uiso 0.491(13) 1 calc R U P F 2
C8A C 1.054(3) 0.533(3) 0.9692(18) 0.136(9) Uani 0.491(13) 1 d D U P F 2
H8AA H 1.033153 0.489079 0.947874 0.204 Uiso 0.491(13) 1 calc R U P F 2
H8AB H 1.084119 0.509511 0.997720 0.204 Uiso 0.491(13) 1 calc R U P F 2
H8AC H 1.095272 0.567790 0.951120 0.204 Uiso 0.491(13) 1 calc R U P F 2
C9A C 0.978(3) 0.676(3) 1.0009(16) 0.130(8) Uani 0.491(13) 1 d D U P F 2
H9AA H 0.940036 0.708059 0.979272 0.194 Uiso 0.491(13) 1 d R U P F 2
H9AB H 1.039736 0.690819 0.995512 0.194 Uiso 0.491(13) 1 d R U P F 2
H9AC H 0.961986 0.686109 1.035062 0.194 Uiso 0.491(13) 1 d R U P F 2
C25A C 0.857(3) 0.6095(14) 0.4929(10) 0.118(6) Uani 0.49(5) 1 d D U P D 2
C26A C 0.862(4) 0.596(2) 0.4368(9) 0.126(10) Uani 0.49(5) 1 d D U P D 2
H26D H 0.867109 0.648825 0.420211 0.188 Uiso 0.49(5) 1 calc R U P D 2
H26E H 0.808282 0.568286 0.425517 0.188 Uiso 0.49(5) 1 calc R U P D 2
H26F H 0.913486 0.562419 0.429060 0.188 Uiso 0.49(5) 1 calc R U P D 2
C27A C 0.952(3) 0.628(3) 0.5085(18) 0.134(10) Uani 0.49(5) 1 d D U P D 2
H27D H 0.970631 0.598096 0.537832 0.201 Uiso 0.49(5) 1 d R U P D 2
H27E H 0.948291 0.686086 0.515752 0.201 Uiso 0.49(5) 1 d R U P D 2
H27F H 0.994471 0.618596 0.482072 0.201 Uiso 0.49(5) 1 d R U P D 2
C28A C 0.776(4) 0.658(2) 0.5091(16) 0.121(10) Uani 0.49(5) 1 d D U P D 2
H28D H 0.731733 0.619616 0.521237 0.182 Uiso 0.49(5) 1 d R U P D 2
H28E H 0.791403 0.696586 0.535337 0.182 Uiso 0.49(5) 1 d R U P D 2
H28F H 0.751503 0.688616 0.481277 0.182 Uiso 0.49(5) 1 d R U P D 2
C39A C 0.360(7) 0.513(8) 0.852(3) 0.157(10) Uani 0.216(19) 1 d D U P A 2
H39C H 0.302844 0.541773 0.850080 0.188 Uiso 0.216(19) 1 calc R U P A 2
H39D H 0.353671 0.462381 0.832676 0.188 Uiso 0.216(19) 1 calc R U P A 2
C40A C 0.373(6) 0.488(5) 0.905(3) 0.161(9) Uani 0.216(19) 1 d D U P A 2
H40C H 0.426567 0.513297 0.918486 0.194 Uiso 0.216(19) 1 calc R U P A 2
H40D H 0.379530 0.427784 0.906971 0.194 Uiso 0.216(19) 1 calc R U P A 2
C41A C 0.292(5) 0.515(9) 0.935(4) 0.166(11) Uani 0.216(19) 1 d D U P A 2
H41C H 0.248242 0.542109 0.913432 0.199 Uiso 0.216(19) 1 calc R U P A 2
H41D H 0.262735 0.466538 0.949968 0.199 Uiso 0.216(19) 1 calc R U P A 2
C42A C 0.323(7) 0.573(8) 0.975(4) 0.168(18) Uani 0.216(19) 1 d D U P A 2
H42D H 0.387505 0.570202 0.977777 0.253 Uiso 0.216(19) 1 d R U P A 2
H42E H 0.295975 0.547162 1.003507 0.253 Uiso 0.216(19) 1 d R U P A 2
H42F H 0.305065 0.630752 0.973707 0.253 Uiso 0.216(19) 1 d R U P A 2
C43A C 0.6274(9) 0.5647(9) 0.6820(6) 0.073(3) Uani 0.59(5) 1 d D U P B 2
H43C H 0.679635 0.544106 0.664075 0.087 Uiso 0.59(5) 1 calc R U P B 2
H43D H 0.580057 0.523367 0.678959 0.087 Uiso 0.59(5) 1 calc R U P B 2
C44A C 0.596(3) 0.6446(13) 0.6580(7) 0.085(5) Uani 0.59(5) 1 d D U P B 2
H44C H 0.543062 0.664483 0.675372 0.102 Uiso 0.59(5) 1 calc R U P B 2
H44D H 0.642959 0.686373 0.661747 0.102 Uiso 0.59(5) 1 calc R U P B 2
C45A C 0.575(3) 0.6348(17) 0.6041(8) 0.095(5) Uani 0.59(5) 1 d D U P B 2
H45C H 0.535273 0.587423 0.599551 0.114 Uiso 0.59(5) 1 calc R U P B 2
H45D H 0.629908 0.624413 0.585569 0.114 Uiso 0.59(5) 1 calc R U P B 2
C46A C 0.530(3) 0.713(2) 0.5844(12) 0.122(9) Uani 0.59(5) 1 d D U P B 2
H46D H 0.483011 0.729244 0.607360 0.184 Uiso 0.59(5) 1 d R U P B 2
H46E H 0.571691 0.758124 0.580670 0.184 Uiso 0.59(5) 1 d R U P B 2
H46F H 0.503251 0.700544 0.552470 0.184 Uiso 0.59(5) 1 d R U P B 2
C48A C 0.950(2) 0.382(2) 0.8506(18) 0.097(6) Uani 0.37(2) 1 d D U P E 2
H48C H 0.986131 0.402834 0.877858 0.116 Uiso 0.37(2) 1 calc R U P E 2
H48D H 0.989576 0.370420 0.822641 0.116 Uiso 0.37(2) 1 calc R U P E 2
C49A C 0.906(4) 0.3012(16) 0.8668(17) 0.108(6) Uani 0.37(2) 1 d D U P E 2
H49C H 0.842637 0.301538 0.857567 0.129 Uiso 0.37(2) 1 calc R U P E 2
H49D H 0.934599 0.254572 0.850233 0.129 Uiso 0.37(2) 1 calc R U P E 2
C50A C 0.915(5) 0.293(4) 0.9227(16) 0.139(12) Uani 0.37(2) 1 d D U P E 2
H50D H 0.976705 0.307103 0.929457 0.208 Uiso 0.37(2) 1 d R U P E 2
H50E H 0.904005 0.236692 0.933747 0.208 Uiso 0.37(2) 1 d R U P E 2
H50F H 0.875975 0.330143 0.940307 0.208 Uiso 0.37(2) 1 d R U P E 2
C51A C 1.108(5) 0.499(4) 0.6401(15) 0.120(8) Uani 0.32(2) 1 d D U P C 2
H51C H 1.146868 0.460279 0.622121 0.144 Uiso 0.32(2) 1 calc R U P C 2
H51D H 1.065706 0.521846 0.616405 0.144 Uiso 0.32(2) 1 calc R U P C 2
C52A C 1.165(4) 0.568(3) 0.6612(17) 0.125(7) Uani 0.32(2) 1 d D U P C 2
H52C H 1.126121 0.609796 0.675967 0.150 Uiso 0.32(2) 1 calc R U P C 2
H52D H 1.203472 0.546059 0.687423 0.150 Uiso 0.32(2) 1 calc R U P C 2
C53A C 1.222(4) 0.607(4) 0.622(2) 0.128(8) Uani 0.32(2) 1 d D U P C 2
H53C H 1.274513 0.572959 0.615623 0.154 Uiso 0.32(2) 1 calc R U P C 2
H53D H 1.242582 0.661355 0.633258 0.154 Uiso 0.32(2) 1 calc R U P C 2
C54A C 1.170(5) 0.618(5) 0.574(2) 0.139(12) Uani 0.32(2) 1 d D U P C 2
H54D H 1.147294 0.565238 0.561994 0.209 Uiso 0.32(2) 1 d R U P C 2
H54E H 1.119884 0.653148 0.582364 0.209 Uiso 0.32(2) 1 d R U P C 2
H54F H 1.205454 0.643518 0.548514 0.209 Uiso 0.32(2) 1 d R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C39 2.15(3) . ?
Sn1 Cl1 2.402(5) . ?
Sn1 O1 2.281(11) . ?
Sn1 O4 2.040(10) . ?
Sn1 O5 2.152(10) . ?
Sn1 O14 2.083(8) . ?
Sn1 C39A 2.15(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.528(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.541(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.530(14) . ?
C42 H42A 0.9797 . ?
C42 H42B 0.9803 . ?
C42 H42C 0.9802 . ?
Sn2 C43 2.132(15) . ?
Sn2 O2 2.103(9) . ?
Sn2 O5 2.197(9) . ?
Sn2 O6 2.105(7) . ?
Sn2 O13 2.130(7) . ?
Sn2 O14 2.212(8) . ?
Sn2 N2 2.289(10) . ?
Sn2 C43A 2.132(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.538(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.527(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.549(13) . ?
C46 H46A 0.9797 . ?
C46 H46B 0.9801 . ?
C46 H46C 0.9800 . ?
Sn3 O6 2.137(7) . ?
Sn3 O7 2.189(8) . ?
Sn3 O8 2.076(8) . ?
Sn3 O12 2.207(7) . ?
Sn3 O13 2.120(7) . ?
Sn3 N4 2.344(9) . ?
Sn3 C47 2.131(13) . ?
Sn4 C51 2.18(2) . ?
Sn4 Cl2 2.392(3) . ?
Sn4 O7 2.088(8) . ?
Sn4 O9 2.258(9) . ?
Sn4 O11 2.058(10) . ?
Sn4 O12 2.149(8) . ?
Sn4 C51A 2.18(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.538(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.528(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.531(14) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1 C1 1.243(18) . ?
O2 C1 1.259(17) . ?
O4 C10 1.36(2) . ?
O5 C11 1.381(15) . ?
O6 C18 1.396(15) . ?
O7 C19 1.468(15) . ?
O8 C20 1.268(14) . ?
O9 C20 1.234(16) . ?
O10 C23 1.24(2) . ?
O11 C29 1.33(2) . ?
O12 C30 1.362(14) . ?
O13 C37 1.385(14) . ?
O14 C38 1.391(15) . ?
N2 C16 1.304(18) . ?
N2 C17 1.453(19) . ?
N3 H3 0.8800 . ?
N3 C21 1.41(2) . ?
N3 C23 1.26(2) . ?
N4 C35 1.278(16) . ?
N4 C36 1.465(16) . ?
C1 C2 1.56(4) . ?
C1 C2A 1.43(5) . ?
C10 C11 1.40(2) . ?
C10 C15 1.41(2) . ?
C11 C12 1.38(2) . ?
C12 C13 1.39(2) . ?
C12 C16 1.42(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.38(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.32(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.470(18) . ?
C18 H18 1.0000 . ?
C18 C19 1.45(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.565(19) . ?
C21 H21 1.0000 . ?
C21 C22 1.52(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.445(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.514(13) . ?
C24 C25A 1.507(18) . ?
C25 C26 1.545(13) . ?
C25 C27 1.531(14) . ?
C25 C28 1.531(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9799 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.385(18) . ?
C29 C34 1.39(2) . ?
C30 C31 1.419(19) . ?
C31 C32 1.383(19) . ?
C31 C35 1.40(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.36(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.41(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.474(17) . ?
C37 H37 1.0000 . ?
C37 C38 1.509(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 H47C 0.9900 . ?
C47 H47D 0.9900 . ?
C47 C48 1.521(13) . ?
C47 C48A 1.509(18) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.544(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.537(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O3 C4 1.18(3) . ?
N1 H1 0.8800 . ?
N1 C2 1.42(2) . ?
N1 C4 1.30(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.70(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.45(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.53(3) . ?
C6 C7 1.55(4) . ?
C6 C8 1.66(5) . ?
C6 C9 1.47(4) . ?
C7 H7A 0.9799 . ?
C7 H7B 0.9802 . ?
C7 H7C 0.9801 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9798 . ?
C9 H9B 0.9801 . ?
C9 H9C 0.9800 . ?
O3A C4A 1.18(3) . ?
N1A H1A 0.8800 . ?
N1A C2A 1.43(2) . ?
N1A C4A 1.31(3) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.69(4) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A C5A 1.44(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.52(3) . ?
C6A C7A 1.55(4) . ?
C6A C8A 1.67(5) . ?
C6A C9A 1.48(4) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9798 . ?
C9A H9AB 0.9799 . ?
C9A H9AC 0.9800 . ?
C25A C26A 1.551(18) . ?
C25A C27A 1.532(18) . ?
C25A C28A 1.528(18) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9801 . ?
C27A H27E 0.9801 . ?
C27A H27F 0.9798 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9797 . ?
C28A H28F 0.9801 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.52(2) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.54(2) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.53(2) . ?
C42A H42D 0.9799 . ?
C42A H42E 0.9798 . ?
C42A H42F 0.9801 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9901 . ?
C43A C44A 1.540(16) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.515(17) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.556(18) . ?
C46A H46D 0.9802 . ?
C46A H46E 0.9802 . ?
C46A H46F 0.9798 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.542(19) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.542(19) . ?
C50A H50D 0.9799 . ?
C50A H50E 0.9801 . ?
C50A H50F 0.9803 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.539(19) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.524(19) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.54(2) . ?
C54A H54D 0.9802 . ?
C54A H54E 0.9803 . ?
C54A H54F 0.9798 . ?

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
C39 Sn1 Cl1 107.0(9) . . ?
C39 Sn1 O1 85.0(10) . . ?
C39 Sn1 O5 163.6(10) . . ?
O1 Sn1 Cl1 167.5(3) . . ?
O4 Sn1 C39 99.9(13) . . ?
O4 Sn1 Cl1 95.8(4) . . ?
O4 Sn1 O1 85.4(4) . . ?
O4 Sn1 O5 78.4(4) . . ?
O4 Sn1 O14 150.2(4) . . ?
O4 Sn1 C39A 103(4) . . ?
O5 Sn1 Cl1 89.4(3) . . ?
O5 Sn1 O1 78.7(4) . . ?
O14 Sn1 C39 106.0(13) . . ?
O14 Sn1 Cl1 90.5(3) . . ?
O14 Sn1 O1 82.5(4) . . ?
O14 Sn1 O5 72.6(3) . . ?
O14 Sn1 C39A 106(5) . . ?
C39A Sn1 Cl1 93(2) . . ?
C39A Sn1 O1 99(2) . . ?
C39A Sn1 O5 177(3) . . ?
Sn1 C39 H39A 106.4 . . ?
Sn1 C39 H39B 106.4 . . ?
H39A C39 H39B 106.5 . . ?
C40 C39 Sn1 124(2) . . ?
C40 C39 H39A 106.4 . . ?
C40 C39 H39B 106.4 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C39 C40 C41 108.9(17) . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
C40 C41 H41A 110.0 . . ?
C40 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 C40 108.3(18) . . ?
C42 C41 H41A 110.0 . . ?
C42 C41 H41B 110.0 . . ?
C41 C42 H42A 107.8 . . ?
C41 C42 H42B 106.8 . . ?
C41 C42 H42C 113.7 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 Sn2 O5 95.2(5) . . ?
C43 Sn2 O14 93.1(5) . . ?
C43 Sn2 N2 93.4(5) . . ?
O2 Sn2 C43 174.4(5) . . ?
O2 Sn2 O5 80.0(4) . . ?
O2 Sn2 O6 83.2(3) . . ?
O2 Sn2 O13 84.9(3) . . ?
O2 Sn2 O14 87.9(3) . . ?
O2 Sn2 N2 82.9(4) . . ?
O2 Sn2 C43A 174.4(5) . . ?
O5 Sn2 O14 69.3(3) . . ?
O5 Sn2 N2 79.5(4) . . ?
O6 Sn2 C43 99.6(5) . . ?
O6 Sn2 O5 147.5(3) . . ?
O6 Sn2 O13 66.7(3) . . ?
O6 Sn2 O14 137.7(3) . . ?
O6 Sn2 N2 71.0(3) . . ?
O6 Sn2 C43A 99.6(5) . . ?
O13 Sn2 C43 100.7(5) . . ?
O13 Sn2 O5 138.2(3) . . ?
O13 Sn2 O14 71.4(3) . . ?
O13 Sn2 N2 137.0(3) . . ?
O13 Sn2 C43A 100.7(5) . . ?
O14 Sn2 N2 148.6(4) . . ?
C43A Sn2 O5 95.2(5) . . ?
C43A Sn2 O14 93.1(5) . . ?
C43A Sn2 N2 93.4(5) . . ?
Sn2 C43 H43A 108.8 . . ?
Sn2 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 Sn2 113.7(12) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 C43 111.7(14) . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C44 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C44 C45 C46 110.1(15) . . ?
H45A C45 H45B 108.2 . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.8 . . ?
C45 C46 H46C 109.0 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.4 . . ?
O6 Sn3 O7 71.4(3) . . ?
O6 Sn3 O12 139.3(3) . . ?
O6 Sn3 N4 136.3(3) . . ?
O7 Sn3 O12 69.8(3) . . ?
O7 Sn3 N4 148.4(3) . . ?
O8 Sn3 O6 85.4(3) . . ?
O8 Sn3 O7 87.5(3) . . ?
O8 Sn3 O12 81.2(3) . . ?
O8 Sn3 O13 83.2(3) . . ?
O8 Sn3 N4 81.5(4) . . ?
O8 Sn3 C47 176.2(5) . . ?
O12 Sn3 N4 79.3(3) . . ?
O13 Sn3 O6 66.3(3) . . ?
O13 Sn3 O7 137.2(3) . . ?
O13 Sn3 O12 147.9(3) . . ?
O13 Sn3 N4 70.8(3) . . ?
O13 Sn3 C47 98.6(5) . . ?
C47 Sn3 O6 98.5(5) . . ?
C47 Sn3 O7 93.5(5) . . ?
C47 Sn3 O12 95.7(5) . . ?
C47 Sn3 N4 95.9(5) . . ?
C51 Sn4 Cl2 99.7(11) . . ?
C51 Sn4 O9 91.4(11) . . ?
O7 Sn4 C51 97.5(9) . . ?
O7 Sn4 Cl2 91.1(3) . . ?
O7 Sn4 O9 82.7(4) . . ?
O7 Sn4 O12 72.8(3) . . ?
O7 Sn4 C51A 110(2) . . ?
O9 Sn4 Cl2 167.9(3) . . ?
O11 Sn4 C51 111.0(11) . . ?
O11 Sn4 Cl2 95.5(3) . . ?
O11 Sn4 O7 149.1(4) . . ?
O11 Sn4 O9 84.7(4) . . ?
O11 Sn4 O12 77.0(4) . . ?
O11 Sn4 C51A 98(2) . . ?
O12 Sn4 C51 166.3(8) . . ?
O12 Sn4 Cl2 90.2(2) . . ?
O12 Sn4 O9 78.1(4) . . ?
O12 Sn4 C51A 166.1(13) . . ?
C51A Sn4 Cl2 103.3(17) . . ?
C51A Sn4 O9 88.7(17) . . ?
Sn4 C51 H51A 108.9 . . ?
Sn4 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 Sn4 113.5(17) . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 C51 111.0(16) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 C54 110.7(17) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 O1 Sn1 131.3(11) . . ?
C1 O2 Sn2 132.4(9) . . ?
C10 O4 Sn1 112.7(8) . . ?
Sn1 O5 Sn2 106.9(4) . . ?
C11 O5 Sn1 110.9(10) . . ?
C11 O5 Sn2 128.3(8) . . ?
Sn2 O6 Sn3 113.2(3) . . ?
C18 O6 Sn2 124.9(7) . . ?
C18 O6 Sn3 121.7(7) . . ?
Sn4 O7 Sn3 109.0(4) . . ?
C19 O7 Sn3 118.5(6) . . ?
C19 O7 Sn4 121.8(8) . . ?
C20 O8 Sn3 131.6(7) . . ?
C20 O9 Sn4 131.8(8) . . ?
C29 O11 Sn4 114.0(8) . . ?
Sn4 O12 Sn3 106.1(3) . . ?
C30 O12 Sn3 129.8(7) . . ?
C30 O12 Sn4 110.5(7) . . ?
Sn3 O13 Sn2 112.9(3) . . ?
C37 O13 Sn2 119.2(7) . . ?
C37 O13 Sn3 122.9(7) . . ?
Sn1 O14 Sn2 108.8(3) . . ?
C38 O14 Sn1 125.2(7) . . ?
C38 O14 Sn2 118.8(7) . . ?
C16 N2 Sn2 128.4(11) . . ?
C16 N2 C17 119.4(12) . . ?
C17 N2 Sn2 111.9(7) . . ?
C21 N3 H3 123.2 . . ?
C23 N3 H3 123.2 . . ?
C23 N3 C21 113.6(14) . . ?
C35 N4 Sn3 128.2(9) . . ?
C35 N4 C36 121.4(11) . . ?
C36 N4 Sn3 110.2(7) . . ?
O1 C1 O2 128.3(15) . . ?
O1 C1 C2 117(2) . . ?
O1 C1 C2A 112(2) . . ?
O2 C1 C2 114(2) . . ?
O2 C1 C2A 120(2) . . ?
O4 C10 C11 119.8(12) . . ?
O4 C10 C15 121.7(16) . . ?
C11 C10 C15 118.5(17) . . ?
O5 C11 C10 114.3(13) . . ?
O5 C11 C12 125.6(15) . . ?
C12 C11 C10 120.1(13) . . ?
C11 C12 C13 119.7(17) . . ?
C11 C12 C16 122.7(13) . . ?
C13 C12 C16 117.6(15) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.7(17) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 118.5 . . ?
C15 C14 C13 123.1(15) . . ?
C15 C14 H14 118.5 . . ?
C10 C15 H15 120.2 . . ?
C14 C15 C10 119.7(18) . . ?
C14 C15 H15 120.2 . . ?
N2 C16 C12 128.3(14) . . ?
N2 C16 H16 115.9 . . ?
C12 C16 H16 115.9 . . ?
N2 C17 H17A 109.7 . . ?
N2 C17 H17B 109.7 . . ?
N2 C17 C18 109.7(12) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
O6 C18 C17 109.5(11) . . ?
O6 C18 H18 105.6 . . ?
O6 C18 C19 110.9(11) . . ?
C17 C18 H18 105.6 . . ?
C19 C18 C17 118.6(14) . . ?
C19 C18 H18 105.6 . . ?
O7 C19 H19A 110.1 . . ?
O7 C19 H19B 110.1 . . ?
C18 C19 O7 108.1(11) . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
O8 C20 C21 112.3(11) . . ?
O9 C20 O8 128.9(11) . . ?
O9 C20 C21 118.8(11) . . ?
N3 C21 C20 112.4(14) . . ?
N3 C21 H21 109.3 . . ?
N3 C21 C22 109.3(15) . . ?
C20 C21 H21 109.3 . . ?
C22 C21 C20 107.2(13) . . ?
C22 C21 H21 109.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O10 C23 N3 134.1(14) . . ?
O10 C23 C24 115.3(19) . . ?
N3 C23 C24 110.5(17) . . ?
C23 C24 H24A 105.8 . . ?
C23 C24 H24B 105.8 . . ?
C23 C24 H24C 106.4 . . ?
C23 C24 H24D 106.4 . . ?
C23 C24 C25 126.0(19) . . ?
C23 C24 C25A 123.6(18) . . ?
H24A C24 H24B 106.2 . . ?
H24C C24 H24D 106.5 . . ?
C25 C24 H24A 105.8 . . ?
C25 C24 H24B 105.8 . . ?
C25A C24 H24C 106.4 . . ?
C25A C24 H24D 106.4 . . ?
C24 C25 C26 99.0(16) . . ?
C24 C25 C27 101(2) . . ?
C24 C25 C28 109(2) . . ?
C27 C25 C26 105(2) . . ?
C28 C25 C26 114(2) . . ?
C28 C25 C27 125(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 110.2 . . ?
C25 C28 H28B 108.5 . . ?
C25 C28 H28C 109.6 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O11 C29 C30 117.9(12) . . ?
O11 C29 C34 121.7(14) . . ?
C30 C29 C34 120.4(16) . . ?
O12 C30 C29 116.7(12) . . ?
O12 C30 C31 123.8(11) . . ?
C29 C30 C31 119.5(12) . . ?
C32 C31 C30 117.9(14) . . ?
C32 C31 C35 116.9(14) . . ?
C35 C31 C30 125.1(11) . . ?
C31 C32 H32 118.1 . . ?
C33 C32 C31 123.7(17) . . ?
C33 C32 H32 118.1 . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 117.9(14) . . ?
C34 C33 H33 121.0 . . ?
C29 C34 C33 120.4(15) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
N4 C35 C31 128.2(12) . . ?
N4 C35 H35 115.9 . . ?
C31 C35 H35 115.9 . . ?
N4 C36 H36A 110.3 . . ?
N4 C36 H36B 110.3 . . ?
N4 C36 C37 107.2(11) . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 H36A 110.3 . . ?
C37 C36 H36B 110.3 . . ?
O13 C37 C36 107.9(11) . . ?
O13 C37 H37 106.8 . . ?
O13 C37 C38 108.0(10) . . ?
C36 C37 H37 106.8 . . ?
C36 C37 C38 119.8(12) . . ?
C38 C37 H37 106.8 . . ?
O14 C38 C37 109.0(10) . . ?
O14 C38 H38A 109.9 . . ?
O14 C38 H38B 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
Sn3 C47 H47A 107.6 . . ?
Sn3 C47 H47B 107.6 . . ?
Sn3 C47 H47C 108.4 . . ?
Sn3 C47 H47D 108.4 . . ?
H47A C47 H47B 107.0 . . ?
H47C C47 H47D 107.5 . . ?
C48 C47 Sn3 119.0(15) . . ?
C48 C47 H47A 107.6 . . ?
C48 C47 H47B 107.6 . . ?
C48A C47 Sn3 115(2) . . ?
C48A C47 H47C 108.4 . . ?
C48A C47 H47D 108.4 . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C47 C48 C49 111.9(14) . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C48 C49 H49A 109.8 . . ?
C48 C49 H49B 109.8 . . ?
H49A C49 H49B 108.3 . . ?
C50 C49 C48 109.3(16) . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C2 N1 H1 112.6 . . ?
C4 N1 H1 112.6 . . ?
C4 N1 C2 135(2) . . ?
C1 C2 H2 111.6 . . ?
C1 C2 C3 103(3) . . ?
N1 C2 C1 111(3) . . ?
N1 C2 H2 111.6 . . ?
N1 C2 C3 107(2) . . ?
C3 C2 H2 111.6 . . ?
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 . . ?
O3 C4 N1 117(3) . . ?
O3 C4 C5 123(3) . . ?
N1 C4 C5 111(2) . . ?
C4 C5 H5A 107.7 . . ?
C4 C5 H5B 107.7 . . ?
C4 C5 C6 118.5(19) . . ?
H5A C5 H5B 107.1 . . ?
C6 C5 H5A 107.7 . . ?
C6 C5 H5B 107.7 . . ?
C5 C6 C7 106(2) . . ?
C5 C6 C8 110(2) . . ?
C7 C6 C8 115(3) . . ?
C9 C6 C5 96(2) . . ?
C9 C6 C7 105(3) . . ?
C9 C6 C8 122(3) . . ?
C6 C7 H7A 108.0 . . ?
C6 C7 H7B 107.5 . . ?
C6 C7 H7C 112.8 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 113.7 . . ?
C6 C9 H9B 108.3 . . ?
C6 C9 H9C 106.4 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2A N1A H1A 113.9 . . ?
C4A N1A H1A 113.9 . . ?
C4A N1A C2A 132(2) . . ?
C1 C2A H2A 109.4 . . ?
C1 C2A C3A 106(3) . . ?
N1A C2A C1 116(3) . . ?
N1A C2A H2A 109.4 . . ?
N1A C2A C3A 107(2) . . ?
C3A C2A H2A 109.4 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
O3A C4A N1A 116(2) . . ?
O3A C4A C5A 126(3) . . ?
N1A C4A C5A 111(2) . . ?
C4A C5A H5AA 107.2 . . ?
C4A C5A H5AB 107.2 . . ?
C4A C5A C6A 121(2) . . ?
H5AA C5A H5AB 106.8 . . ?
C6A C5A H5AA 107.2 . . ?
C6A C5A H5AB 107.2 . . ?
C5A C6A C7A 107(2) . . ?
C5A C6A C8A 110(2) . . ?
C7A C6A C8A 114(3) . . ?
C9A C6A C5A 96(2) . . ?
C9A C6A C7A 106(3) . . ?
C9A C6A C8A 122(3) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A C9A H9AA 108.9 . . ?
C6A C9A H9AB 107.8 . . ?
C6A C9A H9AC 111.7 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C24 C25A C26A 99.0(17) . . ?
C24 C25A C27A 101(2) . . ?
C24 C25A C28A 110(2) . . ?
C27A C25A C26A 105(3) . . ?
C28A C25A C26A 114(3) . . ?
C28A C25A C27A 125(3) . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 113.9 . . ?
C25A C27A H27E 101.3 . . ?
C25A C27A H27F 112.9 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C28A H28D 107.7 . . ?
C25A C28A H28E 110.7 . . ?
C25A C28A H28F 110.0 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
Sn1 C39A H39C 106.4 . . ?
Sn1 C39A H39D 106.4 . . ?
H39C C39A H39D 106.4 . . ?
C40A C39A Sn1 124(3) . . ?
C40A C39A H39C 106.4 . . ?
C40A C39A H39D 106.4 . . ?
C39A C40A H40C 109.8 . . ?
C39A C40A H40D 109.8 . . ?
C39A C40A C41A 109(2) . . ?
H40C C40A H40D 108.3 . . ?
C41A C40A H40C 109.8 . . ?
C41A C40A H40D 109.8 . . ?
C40A C41A H41C 110.1 . . ?
C40A C41A H41D 110.1 . . ?
H41C C41A H41D 108.4 . . ?
C42A C41A C40A 108(2) . . ?
C42A C41A H41C 110.1 . . ?
C42A C41A H41D 110.1 . . ?
C41A C42A H42D 109.4 . . ?
C41A C42A H42E 99.1 . . ?
C41A C42A H42F 119.3 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.4 . . ?
H42E C42A H42F 109.5 . . ?
Sn2 C43A H43C 109.0 . . ?
Sn2 C43A H43D 109.0 . . ?
H43C C43A H43D 107.8 . . ?
C44A C43A Sn2 113.0(12) . . ?
C44A C43A H43C 109.0 . . ?
C44A C43A H43D 109.0 . . ?
C43A C44A H44C 109.0 . . ?
C43A C44A H44D 109.0 . . ?
H44C C44A H44D 107.8 . . ?
C45A C44A C43A 112.8(16) . . ?
C45A C44A H44C 109.0 . . ?
C45A C44A H44D 109.0 . . ?
C44A C45A H45C 109.6 . . ?
C44A C45A H45D 109.6 . . ?
C44A C45A C46A 110.1(18) . . ?
H45C C45A H45D 108.2 . . ?
C46A C45A H45C 109.6 . . ?
C46A C45A H45D 109.6 . . ?
C45A C46A H46D 108.5 . . ?
C45A C46A H46E 111.7 . . ?
C45A C46A H46F 108.2 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C47 C48A H48C 108.9 . . ?
C47 C48A H48D 108.9 . . ?
C47 C48A C49A 113.1(19) . . ?
H48C C48A H48D 107.8 . . ?
C49A C48A H48C 108.9 . . ?
C49A C48A H48D 109.0 . . ?
C48A C49A H49C 109.9 . . ?
C48A C49A H49D 109.9 . . ?
H49C C49A H49D 108.3 . . ?
C50A C49A C48A 109(2) . . ?
C50A C49A H49C 109.9 . . ?
C50A C49A H49D 109.9 . . ?
C49A C50A H50D 104.5 . . ?
C49A C50A H50E 112.0 . . ?
C49A C50A H50F 111.8 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
Sn4 C51A H51C 108.9 . . ?
Sn4 C51A H51D 108.9 . . ?
H51C C51A H51D 107.7 . . ?
C52A C51A Sn4 113(2) . . ?
C52A C51A H51C 108.9 . . ?
C52A C51A H51D 108.9 . . ?
C51A C52A H52C 109.3 . . ?
C51A C52A H52D 109.3 . . ?
H52C C52A H52D 108.0 . . ?
C53A C52A C51A 111(2) . . ?
C53A C52A H52C 109.3 . . ?
C53A C52A H52D 109.3 . . ?
C52A C53A H53C 109.5 . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A C54A 111(2) . . ?
H53C C53A H53D 108.1 . . ?
C54A C53A H53C 109.5 . . ?
C54A C53A H53D 109.5 . . ?
C53A C54A H54D 111.5 . . ?
C53A C54A H54E 105.4 . . ?
C53A C54A H54F 111.4 . . ?
H54D C54A H54E 109.4 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 C39 C40 C41 -173(3) . . . . ?
Sn1 O1 C1 O2 -13(3) . . . . ?
Sn1 O1 C1 C2 159.6(16) . . . . ?
Sn1 O1 C1 C2A 169.9(18) . . . . ?
Sn1 O4 C10 C11 14(2) . . . . ?
Sn1 O4 C10 C15 -165.1(15) . . . . ?
Sn1 O5 C11 C10 -15.0(17) . . . . ?
Sn1 O5 C11 C12 164.1(15) . . . . ?
Sn1 O14 C38 C37 -168.2(9) . . . . ?
Sn1 C39A C40A C41A 124(10) . . . . ?
C39 C40 C41 C42 -171(4) . . . . ?
Sn2 C43 C44 C45 -176(3) . . . . ?
Sn2 O2 C1 O1 5(3) . . . . ?
Sn2 O2 C1 C2 -167.9(15) . . . . ?
Sn2 O2 C1 C2A -178(2) . . . . ?
Sn2 O5 C11 C10 -149.2(12) . . . . ?
Sn2 O5 C11 C12 30(2) . . . . ?
Sn2 O6 C18 C17 -15.3(18) . . . . ?
Sn2 O6 C18 C19 -148.1(9) . . . . ?
Sn2 O13 C37 C36 -171.1(9) . . . . ?
Sn2 O13 C37 C38 -40.2(14) . . . . ?
Sn2 O14 C38 C37 -21.4(14) . . . . ?
Sn2 N2 C16 C12 -2(3) . . . . ?
Sn2 N2 C17 C18 -39.4(16) . . . . ?
Sn2 C43A C44A C45A 179(2) . . . . ?
C43 C44 C45 C46 -179(4) . . . . ?
Sn3 O6 C18 C17 160.6(10) . . . . ?
Sn3 O6 C18 C19 27.9(17) . . . . ?
Sn3 O7 C19 C18 26.7(15) . . . . ?
Sn3 O8 C20 O9 -7(2) . . . . ?
Sn3 O8 C20 C21 171.9(9) . . . . ?
Sn3 O12 C30 C29 148.3(9) . . . . ?
Sn3 O12 C30 C31 -28.6(18) . . . . ?
Sn3 O13 C37 C36 35.5(15) . . . . ?
Sn3 O13 C37 C38 166.4(8) . . . . ?
Sn3 N4 C35 C31 1(2) . . . . ?
Sn3 N4 C36 C37 42.5(14) . . . . ?
Sn3 C47 C48 C49 80(3) . . . . ?
Sn3 C47 C48A C49A -84(3) . . . . ?
Sn4 C51 C52 C53 171(3) . . . . ?
Sn4 O7 C19 C18 167.3(9) . . . . ?
Sn4 O9 C20 O8 11(3) . . . . ?
Sn4 O9 C20 C21 -168.5(11) . . . . ?
Sn4 O11 C29 C30 -14.9(16) . . . . ?
Sn4 O11 C29 C34 164.6(11) . . . . ?
Sn4 O12 C30 C29 14.1(13) . . . . ?
Sn4 O12 C30 C31 -162.8(10) . . . . ?
Sn4 C51A C52A C53A 174(5) . . . . ?
C51 C52 C53 C54 -175(4) . . . . ?
O1 C1 C2 N1 152(2) . . . . ?
O1 C1 C2 C3 -94(3) . . . . ?
O1 C1 C2A N1A 176(3) . . . . ?
O1 C1 C2A C3A -66(3) . . . . ?
O2 C1 C2 N1 -34(3) . . . . ?
O2 C1 C2 C3 80(3) . . . . ?
O2 C1 C2A N1A -1(4) . . . . ?
O2 C1 C2A C3A 117(3) . . . . ?
O4 C10 C11 O5 1(2) . . . . ?
O4 C10 C11 C12 -177.7(16) . . . . ?
O4 C10 C15 C14 -177.8(18) . . . . ?
O5 C11 C12 C13 176.6(16) . . . . ?
O5 C11 C12 C16 -4(3) . . . . ?
O6 C18 C19 O7 -32.7(17) . . . . ?
O8 C20 C21 N3 152.4(13) . . . . ?
O8 C20 C21 C22 -87.5(16) . . . . ?
O9 C20 C21 N3 -28(2) . . . . ?
O9 C20 C21 C22 91.7(19) . . . . ?
O10 C23 C24 C25 16(4) . . . . ?
O10 C23 C24 C25A -7(4) . . . . ?
O11 C29 C30 O12 -0.2(18) . . . . ?
O11 C29 C30 C31 176.9(12) . . . . ?
O11 C29 C34 C33 178.8(14) . . . . ?
O12 C30 C31 C32 -178.1(12) . . . . ?
O12 C30 C31 C35 7(2) . . . . ?
O13 C37 C38 O14 37.3(15) . . . . ?
N2 C17 C18 O6 34.9(18) . . . . ?
N2 C17 C18 C19 163.5(13) . . . . ?
N3 C23 C24 C25 -161(2) . . . . ?
N3 C23 C24 C25A 176(3) . . . . ?
N4 C36 C37 O13 -49.1(16) . . . . ?
N4 C36 C37 C38 -173.1(12) . . . . ?
C10 C11 C12 C13 -4(3) . . . . ?
C10 C11 C12 C16 174.6(17) . . . . ?
C11 C10 C15 C14 3(3) . . . . ?
C11 C12 C13 C14 3(3) . . . . ?
C11 C12 C16 N2 -10(3) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C13 C12 C16 N2 169.3(18) . . . . ?
C13 C14 C15 C10 -5(3) . . . . ?
C15 C10 C11 O5 -179.5(16) . . . . ?
C15 C10 C11 C12 1(3) . . . . ?
C16 N2 C17 C18 135.1(16) . . . . ?
C16 C12 C13 C14 -176.1(18) . . . . ?
C17 N2 C16 C12 -175.7(17) . . . . ?
C17 C18 C19 O7 -160.6(13) . . . . ?
C21 N3 C23 O10 12(3) . . . . ?
C21 N3 C23 C24 -171.8(15) . . . . ?
C23 N3 C21 C20 -62.6(19) . . . . ?
C23 N3 C21 C22 178.5(16) . . . . ?
C23 C24 C25 C26 171(3) . . . . ?
C23 C24 C25 C27 64(3) . . . . ?
C23 C24 C25 C28 -70(3) . . . . ?
C23 C24 C25A C26A -168(3) . . . . ?
C23 C24 C25A C27A 85(3) . . . . ?
C23 C24 C25A C28A -49(3) . . . . ?
C29 C30 C31 C32 5(2) . . . . ?
C29 C30 C31 C35 -170.4(14) . . . . ?
C30 C29 C34 C33 -2(2) . . . . ?
C30 C31 C32 C33 -3(2) . . . . ?
C30 C31 C35 N4 7(3) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C31 C35 N4 -168.3(15) . . . . ?
C32 C33 C34 C29 4(2) . . . . ?
C34 C29 C30 O12 -179.7(12) . . . . ?
C34 C29 C30 C31 -3(2) . . . . ?
C35 N4 C36 C37 -132.3(14) . . . . ?
C35 C31 C32 C33 172.5(15) . . . . ?
C36 N4 C35 C31 175.2(14) . . . . ?
C36 C37 C38 O14 161.3(13) . . . . ?
C47 C48 C49 C50 168(3) . . . . ?
C47 C48A C49A C50A -108(5) . . . . ?
O3 C4 C5 C6 -33(5) . . . . ?
N1 C4 C5 C6 -179(3) . . . . ?
C2 N1 C4 O3 62(5) . . . . ?
C2 N1 C4 C5 -150(4) . . . . ?
C4 N1 C2 C1 -120(4) . . . . ?
C4 N1 C2 C3 128(5) . . . . ?
C4 C5 C6 C7 -65(4) . . . . ?
C4 C5 C6 C8 60(4) . . . . ?
C4 C5 C6 C9 -173(4) . . . . ?
O3A C4A C5A C6A -19(6) . . . . ?
N1A C4A C5A C6A -167(3) . . . . ?
C2A N1A C4A O3A -12(7) . . . . ?
C2A N1A C4A C5A 139(4) . . . . ?
C4A N1A C2A C1 -174(5) . . . . ?
C4A N1A C2A C3A 69(5) . . . . ?
C4A C5A C6A C7A 58(4) . . . . ?
C4A C5A C6A C8A -178(4) . . . . ?
C4A C5A C6A C9A -51(4) . . . . ?
C39A C40A C41A C42A -119(12) . . . . ?
C43A C44A C45A C46A 171(3) . . . . ?
C51A C52A C53A C54A 41(9) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.671
_oxdiff_exptl_absorpt_empirical_full_min 0.522
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95062
2 0.04938

# start Validation Reply Form
_vrf_PLAT342_L-Sn4-Boc           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02043 Ang.
RESPONSE: Due to highly disorder in the crystal structure.
;
####################################################################### 
# 
# 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_D-Sn4-Cbz
_database_code_depnum_ccdc_archive 'CCDC 2522101'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2026-01-14 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_audit_creation_date             2026-01-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Sn4-Cbz
_chemical_formula_moiety         'C58 H77.969 Cl2 N4 O16 Sn4'
_chemical_formula_sum            'C58 H77.97 Cl2 N4 O16 Sn4'
_chemical_formula_weight         1632.86
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o Cl Sn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1164 4.3256 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.0434(2)
_cell_length_b                   15.2331(3)
_cell_length_c                   29.7454(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6816.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29204
_cell_measurement_temperature    99.99(14)
_cell_measurement_theta_max      54.7840
_cell_measurement_theta_min      2.8200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            67027
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         54.964
_diffrn_reflns_theta_min         2.583
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00 -47.00   0.50    0.19    --  -70.72  77.00 -30.00  100
  2  ω    -95.00   5.00   0.50    0.19    --  -70.72  77.00  30.00  200
  3  ω    -65.00   5.00   0.50    0.19    --  -70.72  57.00  30.00  140
  4  ω    -15.00  10.00   0.50    0.19    --  -70.72  19.00 -30.00   50
  5  ω    -26.00  80.00   0.50    0.05    --   -1.17  19.00-150.00  212
  6  ω    -11.00  69.00   0.50    0.05    --   -1.17  57.00 -90.00  160
  7  ω    -97.00 -41.00   0.50    0.19    --  -70.72 125.00  30.00  112
  8  ω   -107.00 -39.00   0.50    0.19    --  -70.72 -38.00-150.00  136
  9  ω   -152.00-125.00   0.50    0.19    --  -70.72 -38.00-150.00   54
 10  ω   -145.00 -54.00   0.50    0.19    --  -70.72 -57.00-180.00  182
 11  ω     -2.00  25.00   0.50    0.05    --   -1.17 -99.00-180.00   54
 12  ω     87.00 118.00   0.50    0.19    --   68.38 125.00-150.00   62
 13  ω     20.00 112.00   0.50    0.19    --   68.38-125.00 150.00  184
 14  ω     12.00 105.00   0.50    0.19    --   68.38 -99.00 150.00  186
 15  ω     -6.00  23.00   0.50    0.05    --   -1.17 -99.00 120.00   58
 16  ω     14.00  65.00   0.50    0.19    --   68.38 -57.00 150.00  102
 17  ω     34.00 142.00   0.50    0.19    --   68.38  77.00 -60.00  216
 18  ω     -7.00  62.00   0.50    0.19    --   68.38 -57.00-150.00  138
 19  ω    -10.00  37.00   0.50    0.19    --   68.38 -38.00 -90.00   94
 20  ω   -132.00 -82.00   0.50    0.19    --  -70.72-125.00 -60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0861137000
_diffrn_orient_matrix_UB_12      0.0116077000
_diffrn_orient_matrix_UB_13      -0.0097838000
_diffrn_orient_matrix_UB_21      0.0175999000
_diffrn_orient_matrix_UB_22      0.0126382000
_diffrn_orient_matrix_UB_23      0.0436584000
_diffrn_orient_matrix_UB_31      0.0141573000
_diffrn_orient_matrix_UB_32      -0.0862105000
_diffrn_orient_matrix_UB_33      0.0050564000
_diffrn_oxdiff_ac3_digest_hkl    41c8613027336e53a470b10f042745e41212bb
_diffrn_oxdiff_digest_hkl        
;
01e4460a94e892571391bb52710aa85534d4ea
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                9951
_reflns_number_total             12843
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         12843
_refine_ls_number_restraints     712
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0865
_refine_ls_restrained_S_all      1.011
_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)+(0.0945P)²+54.8856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2353
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.86397
 0.13603
2. Restrained distances
 C49-C50 = C49-C48
 1.54 with sigma of 0.01
 C67-C66 = C59-C60
 1.54 with sigma of 0.02
 C59-C61
 2.4 with sigma of 0.02
 C22-C23 = C21-C22 = C21-C20
 1.54 with sigma of 0.02
 C65-C59
 2.4 with sigma of 0.02
 C54-C53 = C52-C53
 1.54 with sigma of 0.02
 C61-C59
 2.4 with sigma of 0.02
 C23-C21
 2.5 with sigma of 0.02
 O16-C60
 2.4 with sigma of 0.02
 C54-C52
 2.5 with sigma of 0.02
 C60-O16
 2.4 with sigma of 0.02
 C52-C48
 1.54 with sigma of 0.01
 C37_$1-C62
 2.6 with sigma of 0.01
 C59-C60
 1.54 with sigma of 0.02
 O17-C67
 2.4 with sigma of 0.02
 C67-O17
 2.4 with sigma of 0.02
 C18-C19 = C17-C18 = C17-C16
 1.54 with sigma of 0.02
 O17-C66 = O16-C59
 1.48 with sigma of 0.02
 C59-C58
 2.4 with sigma of 0.02
 C17-C19
 2.5 with sigma of 0.02
 C3-C2 = C56-C57
 1.54 with sigma of 0.01
 C51-C49
 2.5 with sigma of 0.02
 C35-C34 = C36-C35
 1.54 with sigma of 0.01
 C13-C12 = C14-C13 = C15-C14
 1.54 with sigma of 0.01
 Sn1-C48 = Sn2-C34 = Sn3-C12
 2.1 with sigma of 0.02
 C53-C48
 2.5 with sigma of 0.02
 C66-C58
 2.4 with sigma of 0.02
 O16-N3
 2.4 with sigma of 0.02
 C46-C45
 1.54 with sigma of 0.02
 C37-C36 = C36-C35 = C35-C34
 1.54 with sigma of 0.02
 C37-C35
 2.52 with sigma of 0.02
 C36-C34
 2.52 with sigma of 0.02
 O2-C4
 1.2 with sigma of 0.02
 Sn4-C20
 2.1 with sigma of 0.02
 C20-C22
 2.5 with sigma of 0.02
 Sn4-C16
 2.1 with sigma of 0.02
 C18-C16
 2.5 with sigma of 0.02
 C55-C56
 1.54 with sigma of 0.01
 C26-C25 = C25-C24
 1.54 with sigma of 0.01
 C47-C46
 1.54 with sigma of 0.01
 C28-C27
 1.54 with sigma of 0.01
 C22-C21
 1.54 with sigma of 0.01
 C2-C1
 1.54 with sigma of 0.01
 C6-C5
 1.54 with sigma of 0.01
 C51-C50
 1.54 with sigma of 0.01
 C44-C40
 1.54 with sigma of 0.01
 C67-C66
 1.54 with sigma of 0.02
 C37-C36
 1.54 with sigma of 0.02
 C50-C48
 2.52 with sigma of 0.01
 C34-C36
 2.52 with sigma of 0.01
 C12-C14
 2.52 with sigma of 0.01
 C13-C15
 2.52 with sigma of 0.01
 C53-Cl1_$2
 2.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C49 \\sim C52 \\sim C50 \\sim C53 \\sim C54 \\sim C51: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C59) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C49) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(H48C)=Sof(H48D)=Sof(C54)=Sof(H54B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C52)=
 Sof(H52A)=Sof(H52B)=1-FVAR(1)
 Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(1)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(O17)=Sof(C68)=Sof(H68)=Sof(C67)=Sof(C72)=
 Sof(H72)=Sof(C71)=Sof(H71)=Sof(C70)=Sof(H70)=Sof(C69)=Sof(H69)=1-FVAR(2)
 Sof(O16)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C65)=Sof(H65)=Sof(C60)=Sof(C61)=
 Sof(H15)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C17)=
 Sof(H17A)=Sof(H17B)=Sof(C16)=Sof(H16A)=Sof(H16B)=1-FVAR(3)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(3)
 Fixed Sof: H54A(0.2537)
 Fixed X: C23(0.783463)
 Fixed Y: C59(0.366112) C54(0.447621)
 Fixed Z: C52(0.840368)
5.a Riding coordinates:
 C57(H57A,H57B,H57C), C51(H51A,H51B,H51C), C54(H54A,H54B), C23(H23A,H23B,H23C),
  C19(H19A,H19B,H19C)
5.b Ternary CH refined with riding coordinates:
 C25(H25), C46(H46), C2(H2), C56(H56)
5.c Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C34(H34A,H34B), C24(H24A,H24B), C12(H12A,H12B), C35(H35A,
 H35B), C48(H48A,H48B), C48(H48C,H48D), C36(H36A,H36B), C5(H5A,H5B), C47(H47A,
 H47B), C26(H26A,H26B), C59(H59A,H59B), C13(H13A,H13B), C14(H14A,H14B),
 C49(H49A,H49B), C50(H50A,H50B), C53(H53A,H53B), C52(H52A,H52B), C66(H66A,H66B),
  C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C18(H18A,H18B), C17(H17A,
 H17B), C16(H16A,H16B)
5.d Aromatic/amide H refined with riding coordinates:
 C44(H44), N3(H3), N4(H4), C41(H41), C42(H42), C43(H43), C29(H29), C30(H30),
 C31(H31), C27(H27), C7(H7), C11(H11), C10(H10), C9(H9), C8(H8), C65(H65),
 C61(H15), C62(H62), C63(H63), C64(H64), C68(H68), C72(H72), C71(H71), C70(H70),
  C69(H69)
5.e Fitted hexagon refined as free rotating group:
 C41(C42,C43,C38,C39,C40), C33(C28,C29,C30,C31,C32), C7(C6,C11,C10,C9,C8),
 C65(C60,C61,C62,C63,C64), C68(C67,C72,C71,C70,C69)
5.f Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C15(H15A,H15B,H15C), C37(H37A,H37B,H37C)
;
_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
Sn2 Sn 0.15129(7) 0.57634(8) 0.75413(5) 0.0705(4) Uani 1 1 d D . . . .
Sn3 Sn 0.34018(7) 0.43950(8) 0.74299(5) 0.0684(4) Uani 1 1 d D . . . .
Sn1 Sn -0.04962(9) 0.55300(11) 0.81045(7) 0.0948(5) Uani 1 1 d D . . . .
Sn4 Sn 0.54461(10) 0.46209(11) 0.68876(8) 0.1077(7) Uani 1 1 d D . . . .
Cl2 Cl -0.1427(3) 0.5596(4) 0.7451(3) 0.104(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6358(3) 0.4527(5) 0.7547(4) 0.130(3) Uani 1 1 d . . . . .
O9 O 0.2003(7) 0.4452(8) 0.7507(5) 0.069(3) Uani 1 1 d . U . . .
O14 O 0.0375(10) 0.6523(10) 0.7814(5) 0.083(4) Uani 1 1 d . U . . .
O8 O 0.2884(8) 0.5696(8) 0.7436(6) 0.079(3) Uani 1 1 d . U . . .
O7 O 0.4481(9) 0.5307(9) 0.7248(6) 0.094(4) Uani 1 1 d . U . . .
O4 O 0.3078(8) 0.4399(10) 0.6754(5) 0.083(4) Uani 1 1 d . U . . .
O5 O 0.4542(9) 0.3649(9) 0.7169(5) 0.081(4) Uani 1 1 d . U . . .
O10 O 0.0450(9) 0.4844(9) 0.7752(5) 0.078(4) Uani 1 1 d . U . . .
O12 O 0.0618(11) 0.5601(12) 0.8618(6) 0.102(4) Uani 1 1 d . U . . .
O11 O 0.1875(9) 0.5743(10) 0.8214(5) 0.086(4) Uani 1 1 d . U . . .
N2 N 0.2844(10) 0.2983(9) 0.7431(7) 0.070(3) Uani 1 1 d . U . . .
O13 O -0.0985(12) 0.6665(12) 0.8364(6) 0.105(5) Uani 1 1 d . U . . .
O3 O 0.4360(12) 0.4582(13) 0.6355(6) 0.106(5) Uani 1 1 d . U . . .
O6 O 0.5882(10) 0.3458(13) 0.6589(6) 0.104(5) Uani 1 1 d . U . . .
C45 C 0.2010(12) 0.2940(12) 0.7664(8) 0.076(4) Uani 1 1 d D U . . .
H45A H 0.211169 0.294146 0.799270 0.091 Uiso 1 1 calc R U . . .
H45B H 0.169315 0.239304 0.758313 0.091 Uiso 1 1 calc R U . . .
C34 C 0.1001(15) 0.5861(13) 0.6890(7) 0.102(6) Uani 1 1 d D U . . .
H34A H 0.142383 0.558772 0.667637 0.122 Uiso 1 1 calc R U . . .
H34B H 0.043474 0.553195 0.687282 0.122 Uiso 1 1 calc R U . . .
C44 C 0.3117(10) 0.2290(14) 0.7230(6) 0.073(4) Uani 1 1 d D U . . .
H44 H 0.275490 0.177983 0.724665 0.088 Uiso 1 1 calc R U . . .
C24 C 0.4302(12) 0.6178(15) 0.7215(9) 0.094(5) Uani 1 1 d D U . . .
H24A H 0.424946 0.634185 0.689358 0.113 Uiso 1 1 calc R U . . .
H24B H 0.479690 0.651868 0.734682 0.113 Uiso 1 1 calc R U . . .
C12 C 0.3838(17) 0.4312(14) 0.8108(6) 0.101(6) Uani 1 1 d D U . . .
H12A H 0.422755 0.482307 0.816742 0.122 Uiso 1 1 calc R U . . .
H12B H 0.331078 0.437209 0.830404 0.122 Uiso 1 1 calc R U . . .
C25 C 0.3440(12) 0.6402(12) 0.7458(9) 0.093(4) Uani 1 1 d D U . . .
H25 H 0.360625 0.645643 0.778202 0.112 Uiso 1 1 calc R U . . .
C46 C 0.1460(11) 0.3731(11) 0.7530(8) 0.079(4) Uani 1 1 d D U . . .
H46 H 0.120954 0.362176 0.722357 0.095 Uiso 1 1 calc R U . . .
C57 C 0.214(2) 0.6818(18) 0.9059(10) 0.122(8) Uani 1 1 d D U . . .
H57A H 0.157469 0.706288 0.916968 0.183 Uiso 1 1 d R U . . .
H57B H 0.229572 0.710157 0.877460 0.183 Uiso 1 1 d R U . . .
H57C H 0.260577 0.692281 0.928103 0.183 Uiso 1 1 d R U . . .
C1 C 0.3510(17) 0.4551(19) 0.6393(8) 0.104(4) Uani 1 1 d D U . . .
O1 O 0.3085(19) 0.3055(19) 0.5764(8) 0.156(6) Uani 1 1 d . U . . .
O2 O 0.3770(16) 0.3333(19) 0.5108(8) 0.166(8) Uani 1 1 d D U . . .
C35 C 0.0839(18) 0.6812(13) 0.6752(10) 0.125(7) Uani 1 1 d D U . . .
H35A H 0.140164 0.706656 0.663852 0.150 Uiso 1 1 calc R U . . .
H35B H 0.065554 0.715322 0.701946 0.150 Uiso 1 1 calc R U . . .
N1 N 0.2080(11) 0.7160(11) 0.7577(7) 0.082(4) Uani 1 1 d . U . . .
O15 O 0.1753(18) 0.404(2) 0.9080(9) 0.162(8) Uani 1 1 d . U . . .
N3 N 0.164(2) 0.543(2) 0.9372(9) 0.142(6) Uani 1 1 d D U . . .
H3 H 0.146468 0.573804 0.960645 0.170 Uiso 1 1 calc R U . . .
N4 N 0.339(2) 0.441(2) 0.5563(9) 0.143(6) Uani 1 1 d . U . . .
H4 H 0.354671 0.479931 0.535878 0.172 Uiso 1 1 calc R U . . .
C55 C 0.1431(16) 0.5765(18) 0.8562(8) 0.097(4) Uani 1 1 d D U . . .
C48 C -0.1119(18) 0.4495(19) 0.8482(12) 0.145(9) Uani 1 1 d D U . . .
H48A H -0.123815 0.398677 0.828309 0.173 Uiso 0.86(2) 1 calc R U P A 1
H48B H -0.071943 0.429893 0.872662 0.173 Uiso 0.86(2) 1 calc R U P A 1
H48C H -0.070655 0.398928 0.846447 0.173 Uiso 0.14(2) 1 calc R U P A 2
H48D H -0.111098 0.469150 0.879903 0.173 Uiso 0.14(2) 1 calc R U P A 2
C41 C 0.4098(8) 0.1447(8) 0.6733(5) 0.079(4) Uani 1 1 d G U . . .
H41 H 0.368003 0.098332 0.676410 0.095 Uiso 1 1 calc R U . . .
C42 C 0.4829(10) 0.1345(8) 0.6451(5) 0.088(5) Uani 1 1 d G U . . .
H42 H 0.490982 0.081228 0.629044 0.106 Uiso 1 1 calc R U . . .
C43 C 0.5440(8) 0.2023(10) 0.6405(5) 0.096(5) Uani 1 1 d G U . . .
H43 H 0.593931 0.195378 0.621272 0.115 Uiso 1 1 calc R U . . .
C38 C 0.5321(8) 0.2803(8) 0.6640(6) 0.091(4) Uani 1 1 d G U . . .
C39 C 0.4591(9) 0.2905(8) 0.6922(5) 0.081(4) Uani 1 1 d G U . . .
C40 C 0.3979(7) 0.2226(9) 0.6968(5) 0.079(4) Uani 1 1 d DG U . . .
C2 C 0.297(2) 0.472(2) 0.5965(9) 0.125(6) Uani 1 1 d D U . . .
H2 H 0.236790 0.444238 0.599506 0.150 Uiso 1 1 calc R U . . .
C56 C 0.2006(19) 0.5833(18) 0.8985(8) 0.116(5) Uani 1 1 d D U . . .
H56 H 0.259759 0.556069 0.892143 0.139 Uiso 1 1 calc R U . . .
C36 C 0.012(2) 0.689(2) 0.6389(10) 0.149(8) Uani 1 1 d D U . . .
H36A H -0.045202 0.669665 0.651310 0.179 Uiso 1 1 calc R U . . .
H36B H 0.006250 0.752009 0.630352 0.179 Uiso 1 1 calc R U . . .
C3 C 0.286(2) 0.573(2) 0.5942(11) 0.137(9) Uani 1 1 d D U . . .
H3A H 0.239717 0.591713 0.615498 0.205 Uiso 1 1 calc R U . . .
H3B H 0.268482 0.590312 0.563706 0.205 Uiso 1 1 calc R U . . .
H3C H 0.342264 0.601310 0.602053 0.205 Uiso 1 1 calc R U . . .
C5 C 0.311(2) 0.215(3) 0.5667(11) 0.156(7) Uani 1 1 d D U . . .
H5A H 0.307475 0.183178 0.595688 0.188 Uiso 1 1 calc R U . . .
H5B H 0.369255 0.201843 0.553297 0.188 Uiso 1 1 calc R U . . .
C4 C 0.356(3) 0.358(3) 0.5481(11) 0.149(6) Uani 1 1 d D U . . .
O16 O 0.150(4) 0.406(3) 0.976(3) 0.172(7) Uani 0.302(15) 1 d D U P B 1
C58 C 0.158(3) 0.451(3) 0.9357(14) 0.161(6) Uani 1 1 d D U . . .
C33 C 0.0334(10) 0.7251(8) 0.8056(5) 0.083(4) Uani 1 1 d G U . . .
C28 C 0.0949(8) 0.7930(10) 0.8029(5) 0.084(4) Uani 1 1 d DG U . . .
C29 C 0.0838(10) 0.8681(9) 0.8289(6) 0.099(5) Uani 1 1 d G U . . .
H29 H 0.125847 0.914517 0.827046 0.119 Uiso 1 1 calc R U . . .
C30 C 0.0113(12) 0.8752(9) 0.8576(6) 0.107(5) Uani 1 1 d G U . . .
H30 H 0.003707 0.926521 0.875369 0.129 Uiso 1 1 calc R U . . .
C31 C -0.0502(10) 0.8073(11) 0.8603(6) 0.106(5) Uani 1 1 d G U . . .
H31 H -0.099776 0.812184 0.879952 0.128 Uiso 1 1 calc R U . . .
C32 C -0.0391(9) 0.7323(9) 0.8344(6) 0.101(5) Uani 1 1 d G U . . .
C47 C 0.0694(12) 0.3960(14) 0.7845(8) 0.082(4) Uani 1 1 d D U . . .
H47A H 0.018379 0.356315 0.779100 0.099 Uiso 1 1 calc R U . . .
H47B H 0.088244 0.389962 0.816188 0.099 Uiso 1 1 calc R U . . .
C26 C 0.2951(14) 0.7251(12) 0.7344(9) 0.091(5) Uani 1 1 d D U . . .
H26A H 0.328107 0.776820 0.745739 0.109 Uiso 1 1 calc R U . . .
H26B H 0.286817 0.731128 0.701559 0.109 Uiso 1 1 calc R U . . .
C27 C 0.1813(11) 0.7845(15) 0.7765(7) 0.083(4) Uani 1 1 d D U . . .
H27 H 0.217679 0.835292 0.774096 0.099 Uiso 1 1 calc R U . . .
C59 C 0.235(6) 0.366112 0.992(2) 0.180(9) Uani 0.302(15) 1 d D U P B 1
H59A H 0.235468 0.363399 1.025738 0.216 Uiso 0.302(15) 1 calc R U P B 1
H59B H 0.286875 0.399965 0.982013 0.216 Uiso 0.302(15) 1 calc R U P B 1
C7 C 0.1525(19) 0.1690(17) 0.5523(6) 0.154(7) Uani 1 1 d G U . . .
H7 H 0.141388 0.180891 0.583103 0.185 Uiso 1 1 calc R U . . .
C6 C 0.2384(15) 0.1760(16) 0.5353(8) 0.152(6) Uani 1 1 d DG U . . .
C11 C 0.2547(12) 0.1586(16) 0.4902(8) 0.147(7) Uani 1 1 d G U . . .
H11 H 0.313325 0.163337 0.478587 0.176 Uiso 1 1 calc R U . . .
C10 C 0.1852(18) 0.1342(16) 0.4620(6) 0.151(7) Uani 1 1 d G U . . .
H10 H 0.196363 0.122272 0.431182 0.182 Uiso 1 1 calc R U . . .
C9 C 0.0994(15) 0.1272(16) 0.4790(9) 0.156(7) Uani 1 1 d G U . . .
H9 H 0.051912 0.110517 0.459737 0.187 Uiso 1 1 calc R U . . .
C8 C 0.0831(13) 0.1446(16) 0.5241(10) 0.158(7) Uani 1 1 d G U . . .
H8 H 0.024423 0.139826 0.535697 0.190 Uiso 1 1 calc R U . . .
C13 C 0.434(2) 0.3480(15) 0.8251(6) 0.115(6) Uani 1 1 d D U . . .
H13A H 0.487310 0.340265 0.805884 0.138 Uiso 1 1 calc R U . . .
H13B H 0.395423 0.296076 0.821114 0.138 Uiso 1 1 calc R U . . .
C14 C 0.463(2) 0.3547(17) 0.8747(7) 0.130(7) Uani 1 1 d D U . . .
H14A H 0.500936 0.407151 0.878759 0.156 Uiso 1 1 calc R U . . .
H14B H 0.409803 0.361434 0.893931 0.156 Uiso 1 1 calc R U . . .
C15 C 0.515(2) 0.2725(18) 0.8889(9) 0.137(10) Uani 1 1 d D U . . .
H15A H 0.486096 0.220305 0.876141 0.205 Uiso 1 1 calc R U . . .
H15B H 0.514700 0.268106 0.921814 0.205 Uiso 1 1 calc R U . . .
H15C H 0.575894 0.276512 0.878017 0.205 Uiso 1 1 calc R U . . .
C49 C -0.199(2) 0.4835(19) 0.8680(14) 0.150(9) Uani 0.86(2) 1 d D U P A 1
H49A H -0.233985 0.513117 0.844164 0.180 Uiso 0.86(2) 1 calc R U P A 1
H49B H -0.186116 0.527186 0.891753 0.180 Uiso 0.86(2) 1 calc R U P A 1
C50 C -0.254(2) 0.408(2) 0.8880(14) 0.156(9) Uani 0.86(2) 1 d D U P A 1
H50A H -0.214450 0.364182 0.902526 0.187 Uiso 0.86(2) 1 calc R U P A 1
H50B H -0.288490 0.377812 0.864135 0.187 Uiso 0.86(2) 1 calc R U P A 1
C51 C -0.317(3) 0.449(3) 0.9228(14) 0.170(13) Uani 0.86(2) 1 d D U P A 1
H51A H -0.374950 0.437734 0.909350 0.255 Uiso 0.86(2) 1 d R U P A 1
H51B H -0.307612 0.512961 0.925179 0.255 Uiso 0.86(2) 1 d R U P A 1
H51C H -0.314052 0.423050 0.952816 0.255 Uiso 0.86(2) 1 d R U P A 1
C54 C -0.356(6) 0.447621 0.810(8) 0.150(13) Uani 0.14(2) 1 d D U P A 2
H54A H -0.406017 0.421937 0.792889 0.225 Uiso 0.2537 1 d R U P A 2
H54B H -0.368187 0.443911 0.841900 0.225 Uiso 0.14(2) 1 d R U P A 2
C53 C -0.267(4) 0.486(3) 0.8250(16) 0.151(10) Uani 0.14(2) 1 d D U P A 2
H53A H -0.276655 0.527300 0.850077 0.181 Uiso 0.14(2) 1 calc R U P A 2
H53B H -0.238836 0.518206 0.799877 0.181 Uiso 0.14(2) 1 calc R U P A 2
C52 C -0.205(2) 0.411(3) 0.840368 0.149(9) Uani 0.14(2) 1 d D U P A 2
H52A H -0.202955 0.364731 0.817108 0.179 Uiso 0.14(2) 1 calc R U P A 2
H52B H -0.228234 0.384874 0.868530 0.179 Uiso 0.14(2) 1 calc R U P A 2
C65 C 0.216(6) 0.215(2) 1.007(2) 0.188(12) Uani 0.302(15) 1 d DG U P B 1
H65 H 0.254206 0.212911 1.032147 0.226 Uiso 0.302(15) 1 calc R U P B 1
C60 C 0.234(3) 0.2725(18) 0.972(2) 0.184(10) Uani 0.302(15) 1 d DG U P B 1
C61 C 0.178(4) 0.275(4) 0.9344(18) 0.184(9) Uani 0.302(15) 1 d DG U P B 1
H15 H 0.189994 0.314551 0.910484 0.221 Uiso 0.302(15) 1 calc R U P B 1
C62 C 0.105(4) 0.220(5) 0.932(3) 0.189(11) Uani 0.302(15) 1 d DG U P B 1
H62 H 0.066556 0.221366 0.906730 0.227 Uiso 0.302(15) 1 calc R U P B 1
C63 C 0.087(4) 0.162(5) 0.967(4) 0.191(12) Uani 0.302(15) 1 d G U P B 1
H63 H 0.036942 0.123954 0.965684 0.229 Uiso 0.302(15) 1 calc R U P B 1
C64 C 0.143(6) 0.159(4) 1.004(3) 0.190(12) Uani 0.302(15) 1 d G U P B 1
H64 H 0.130766 0.119725 1.028393 0.228 Uiso 0.302(15) 1 calc R U P B 1
C66 C 0.103(2) 0.333(2) 0.9801(18) 0.179(7) Uani 0.698(15) 1 d D U P B 2
H66A H 0.141787 0.304957 1.002996 0.215 Uiso 0.698(15) 1 calc R U P B 2
H66B H 0.113414 0.304044 0.950719 0.215 Uiso 0.698(15) 1 calc R U P B 2
O17 O 0.121(3) 0.430(2) 0.9772(16) 0.170(7) Uani 0.698(15) 1 d D U P B 2
C68 C -0.038(3) 0.248(2) 1.0015(18) 0.199(10) Uani 0.698(15) 1 d G U P B 2
H68 H -0.004231 0.196108 1.004246 0.239 Uiso 0.698(15) 1 calc R U P B 2
C67 C 0.004(2) 0.328(3) 0.9939(16) 0.193(9) Uani 0.698(15) 1 d DG U P B 2
C72 C -0.046(3) 0.405(2) 0.9899(14) 0.200(10) Uani 0.698(15) 1 d G U P B 2
H72 H -0.016754 0.459131 0.984701 0.239 Uiso 0.698(15) 1 calc R U P B 2
C71 C -0.138(3) 0.401(3) 0.9936(15) 0.206(11) Uani 0.698(15) 1 d G U P B 2
H71 H -0.171731 0.453674 0.990837 0.247 Uiso 0.698(15) 1 calc R U P B 2
C70 C -0.1800(19) 0.322(3) 1.0012(15) 0.203(11) Uani 0.698(15) 1 d G U P B 2
H70 H -0.242959 0.319434 1.003676 0.244 Uiso 0.698(15) 1 calc R U P B 2
C69 C -0.130(3) 0.245(2) 1.0052(17) 0.201(11) Uani 0.698(15) 1 d G U P B 2
H69 H -0.159211 0.190651 1.010381 0.241 Uiso 0.698(15) 1 calc R U P B 2
C37 C 0.034(3) 0.636(3) 0.5972(11) 0.195(13) Uani 1 1 d D U . . .
H37A H 0.037473 0.674875 0.571058 0.292 Uiso 1 1 calc R U . . .
H37B H -0.012668 0.592067 0.592345 0.292 Uiso 1 1 calc R U . . .
H37C H 0.091237 0.606172 0.601345 0.292 Uiso 1 1 calc R U . . .
C20 C 0.622(3) 0.563(3) 0.659(2) 0.171(13) Uani 0.65(3) 1 d D U P C 1
H20A H 0.589227 0.589965 0.633646 0.205 Uiso 0.65(3) 1 calc R U P C 1
H20B H 0.635963 0.608785 0.681232 0.205 Uiso 0.65(3) 1 calc R U P C 1
C21 C 0.707(3) 0.522(3) 0.642(2) 0.172(13) Uani 0.65(3) 1 d D U P C 1
H21A H 0.693972 0.463345 0.628574 0.206 Uiso 0.65(3) 1 calc R U P C 1
H21B H 0.748742 0.512656 0.667195 0.206 Uiso 0.65(3) 1 calc R U P C 1
C22 C 0.753(3) 0.579(3) 0.6061(17) 0.176(13) Uani 0.65(3) 1 d D U P C 1
H22A H 0.710725 0.592322 0.581454 0.211 Uiso 0.65(3) 1 calc R U P C 1
H22B H 0.804563 0.547459 0.593140 0.211 Uiso 0.65(3) 1 calc R U P C 1
C23 C 0.783463 0.664(2) 0.629(2) 0.198(15) Uani 0.65(3) 1 d D U P C 1
H23A H 0.792049 0.702896 0.603150 0.297 Uiso 0.65(3) 1 d R U P C 1
H23B H 0.834984 0.668343 0.649085 0.297 Uiso 0.65(3) 1 d R U P C 1
H23C H 0.729699 0.681487 0.645342 0.297 Uiso 0.65(3) 1 d R U P C 1
C19 C 0.670(6) 0.718(6) 0.604(4) 0.190(19) Uani 0.35(3) 1 d D U P C 2
H19A H 0.657771 0.716073 0.571537 0.285 Uiso 0.35(3) 1 d R U P C 2
H19B H 0.702338 0.772502 0.610925 0.285 Uiso 0.35(3) 1 d R U P C 2
H19C H 0.613681 0.717530 0.620494 0.285 Uiso 0.35(3) 1 d R U P C 2
C18 C 0.729(5) 0.638(5) 0.616(4) 0.176(13) Uani 0.35(3) 1 d D U P C 2
H18A H 0.734535 0.598726 0.589508 0.211 Uiso 0.35(3) 1 calc R U P C 2
H18B H 0.789002 0.657693 0.624810 0.211 Uiso 0.35(3) 1 calc R U P C 2
C17 C 0.684(5) 0.589(5) 0.655(3) 0.173(13) Uani 0.35(3) 1 d D U P C 2
H17A H 0.661693 0.632003 0.677252 0.207 Uiso 0.35(3) 1 calc R U P C 2
H17B H 0.727845 0.550631 0.669974 0.207 Uiso 0.35(3) 1 calc R U P C 2
C16 C 0.607(6) 0.534(7) 0.637(2) 0.172(13) Uani 0.35(3) 1 d D U P C 2
H16A H 0.629085 0.492897 0.613645 0.206 Uiso 0.35(3) 1 calc R U P C 2
H16B H 0.562433 0.573100 0.622405 0.206 Uiso 0.35(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn2 O9 2.131(12) . ?
Sn2 O14 2.220(15) . ?
Sn2 O8 2.089(12) . ?
Sn2 O10 2.216(14) . ?
Sn2 O11 2.075(16) . ?
Sn2 C34 2.090(19) . ?
Sn2 N1 2.294(17) . ?
Sn3 O9 2.119(10) . ?
Sn3 O8 2.129(13) . ?
Sn3 O7 2.203(14) . ?
Sn3 O4 2.069(15) . ?
Sn3 O5 2.200(14) . ?
Sn3 N2 2.308(15) . ?
Sn3 C12 2.124(15) . ?
Sn1 Cl2 2.397(7) . ?
Sn1 O14 2.181(15) . ?
Sn1 O10 2.055(14) . ?
Sn1 O12 2.271(18) . ?
Sn1 O13 2.031(18) . ?
Sn1 C48 2.15(2) . ?
Sn4 Cl1 2.399(9) . ?
Sn4 O7 2.086(15) . ?
Sn4 O5 2.177(15) . ?
Sn4 O3 2.277(19) . ?
Sn4 O6 2.087(18) . ?
Sn4 C20 2.12(2) . ?
Sn4 C16 2.11(3) . ?
Cl1 C54 1.6(2) 1_655 ?
O9 C46 1.37(2) . ?
O14 C33 1.324(18) . ?
O8 C25 1.36(2) . ?
O7 C24 1.36(3) . ?
O4 C1 1.28(3) . ?
O5 C39 1.353(17) . ?
O10 C47 1.42(3) . ?
O12 C55 1.26(3) . ?
O11 C55 1.23(3) . ?
N2 C45 1.43(3) . ?
N2 C44 1.28(2) . ?
O13 C32 1.34(2) . ?
O3 C1 1.28(3) . ?
O6 C38 1.32(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.515(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.525(12) . ?
C44 H44 0.9500 . ?
C44 C40 1.516(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.538(13) . ?
C25 H25 1.0000 . ?
C25 C26 1.525(13) . ?
C46 H46 1.0000 . ?
C46 C47 1.525(13) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C56 1.530(14) . ?
C1 C2 1.535(13) . ?
O1 C5 1.41(4) . ?
O1 C4 1.36(4) . ?
O2 C4 1.22(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.529(12) . ?
N1 C26 1.49(3) . ?
N1 C27 1.25(3) . ?
O15 C58 1.12(5) . ?
N3 H3 0.8800 . ?
N3 C56 1.41(3) . ?
N3 C58 1.41(5) . ?
N4 H4 0.8800 . ?
N4 C2 1.44(4) . ?
N4 C4 1.31(5) . ?
C55 C56 1.529(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C48 C49 1.529(14) . ?
C48 C52 1.540(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C41 C40 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C2 H2 1.0000 . ?
C2 C3 1.547(14) . ?
C56 H56 1.0000 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.520(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.553(14) . ?
O16 C58 1.38(7) . ?
O16 C59 1.50(3) . ?
C58 O17 1.39(5) . ?
C33 C28 1.3900 . ?
C33 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 C27 1.524(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.555(18) . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C7 C8 1.3900 . ?
C6 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 H8 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.538(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.533(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.539(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.539(14) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C54 H54A 0.9799 . ?
C54 H54B 0.9800 . ?
C54 C53 1.53(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.54(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C65 H65 0.9500 . ?
C65 C60 1.3900 . ?
C65 C64 1.3900 . ?
C60 C61 1.3900 . ?
C61 H15 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 O17 1.50(3) . ?
C66 C67 1.550(19) . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C68 C69 1.3900 . ?
C67 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C69 1.3900 . ?
C69 H69 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.52(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.532(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.54(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9801 . ?
C23 H23C 0.9799 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.55(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.53(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.53(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 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
O9 Sn2 O14 140.6(5) . . ?
O9 Sn2 O10 70.8(4) . . ?
O9 Sn2 N1 138.0(5) . . ?
O14 Sn2 N1 77.6(6) . . ?
O8 Sn2 O9 66.7(4) . . ?
O8 Sn2 O14 147.3(5) . . ?
O8 Sn2 O10 136.3(5) . . ?
O8 Sn2 C34 103.2(8) . . ?
O8 Sn2 N1 71.7(5) . . ?
O10 Sn2 O14 70.7(5) . . ?
O10 Sn2 N1 147.3(6) . . ?
O11 Sn2 O9 86.7(6) . . ?
O11 Sn2 O14 81.8(6) . . ?
O11 Sn2 O8 83.4(6) . . ?
O11 Sn2 O10 84.7(6) . . ?
O11 Sn2 C34 172.8(8) . . ?
O11 Sn2 N1 82.6(7) . . ?
C34 Sn2 O9 98.6(7) . . ?
C34 Sn2 O14 91.0(8) . . ?
C34 Sn2 O10 92.4(8) . . ?
C34 Sn2 N1 96.6(8) . . ?
O9 Sn3 O8 66.2(4) . . ?
O9 Sn3 O7 137.1(5) . . ?
O9 Sn3 O5 146.5(5) . . ?
O9 Sn3 N2 71.2(5) . . ?
O9 Sn3 C12 102.0(8) . . ?
O8 Sn3 O7 71.6(5) . . ?
O8 Sn3 O5 140.3(5) . . ?
O8 Sn3 N2 137.2(5) . . ?
O7 Sn3 N2 148.8(6) . . ?
O4 Sn3 O9 82.6(5) . . ?
O4 Sn3 O8 85.4(6) . . ?
O4 Sn3 O7 86.2(6) . . ?
O4 Sn3 O5 80.9(6) . . ?
O4 Sn3 N2 85.3(6) . . ?
O4 Sn3 C12 174.5(7) . . ?
O5 Sn3 O7 70.4(5) . . ?
O5 Sn3 N2 78.6(5) . . ?
C12 Sn3 O8 99.2(7) . . ?
C12 Sn3 O7 92.4(9) . . ?
C12 Sn3 O5 93.6(7) . . ?
C12 Sn3 N2 93.2(8) . . ?
O14 Sn1 Cl2 90.0(5) . . ?
O14 Sn1 O12 77.9(6) . . ?
O10 Sn1 Cl2 90.7(5) . . ?
O10 Sn1 O14 74.6(5) . . ?
O10 Sn1 O12 81.8(6) . . ?
O10 Sn1 C48 101.3(9) . . ?
O12 Sn1 Cl2 167.1(4) . . ?
O13 Sn1 Cl2 93.5(6) . . ?
O13 Sn1 O14 77.2(6) . . ?
O13 Sn1 O10 151.4(6) . . ?
O13 Sn1 O12 88.3(7) . . ?
O13 Sn1 C48 105.5(10) . . ?
C48 Sn1 Cl2 101.5(10) . . ?
C48 Sn1 O14 167.9(10) . . ?
C48 Sn1 O12 90.3(11) . . ?
O7 Sn4 Cl1 90.4(5) . . ?
O7 Sn4 O5 73.1(5) . . ?
O7 Sn4 O3 82.6(6) . . ?
O7 Sn4 O6 149.6(6) . . ?
O7 Sn4 C20 103.7(13) . . ?
O7 Sn4 C16 115(4) . . ?
O5 Sn4 Cl1 90.2(5) . . ?
O5 Sn4 O3 78.5(6) . . ?
O3 Sn4 Cl1 168.0(5) . . ?
O6 Sn4 Cl1 96.8(5) . . ?
O6 Sn4 O5 77.4(6) . . ?
O6 Sn4 O3 84.6(7) . . ?
O6 Sn4 C20 105.1(14) . . ?
O6 Sn4 C16 89(3) . . ?
C20 Sn4 Cl1 94(2) . . ?
C20 Sn4 O5 174.7(17) . . ?
C20 Sn4 O3 97(2) . . ?
C16 Sn4 Cl1 112(2) . . ?
C16 Sn4 O5 155(2) . . ?
C16 Sn4 O3 80(2) . . ?
C54 Cl1 Sn4 149(4) 1_655 . ?
Sn3 O9 Sn2 112.8(5) . . ?
C46 O9 Sn2 122.9(9) . . ?
C46 O9 Sn3 124.3(9) . . ?
Sn1 O14 Sn2 104.3(6) . . ?
C33 O14 Sn2 132.1(12) . . ?
C33 O14 Sn1 109.7(11) . . ?
Sn2 O8 Sn3 114.1(6) . . ?
C25 O8 Sn2 124.0(10) . . ?
C25 O8 Sn3 120.7(10) . . ?
Sn4 O7 Sn3 108.9(6) . . ?
C24 O7 Sn3 119.2(11) . . ?
C24 O7 Sn4 126.1(13) . . ?
C1 O4 Sn3 134.3(14) . . ?
Sn4 O5 Sn3 105.7(6) . . ?
C39 O5 Sn3 131.8(11) . . ?
C39 O5 Sn4 109.1(11) . . ?
Sn1 O10 Sn2 108.8(6) . . ?
C47 O10 Sn2 117.9(11) . . ?
C47 O10 Sn1 124.1(12) . . ?
C55 O12 Sn1 129.6(15) . . ?
C55 O11 Sn2 131.9(14) . . ?
C45 N2 Sn3 111.2(12) . . ?
C44 N2 Sn3 130.6(13) . . ?
C44 N2 C45 117.9(16) . . ?
C32 O13 Sn1 112.1(12) . . ?
C1 O3 Sn4 130.9(16) . . ?
C38 O6 Sn4 113.1(11) . . ?
N2 C45 H45A 110.0 . . ?
N2 C45 H45B 110.0 . . ?
N2 C45 C46 108.3(15) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
Sn2 C34 H34A 109.2 . . ?
Sn2 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 Sn2 112.1(15) . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
N2 C44 H44 117.7 . . ?
N2 C44 C40 124.5(17) . . ?
C40 C44 H44 117.7 . . ?
O7 C24 H24A 109.5 . . ?
O7 C24 H24B 109.5 . . ?
O7 C24 C25 110.7(17) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
Sn3 C12 H12A 107.9 . . ?
Sn3 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 Sn3 117.7(12) . . ?
C13 C12 H12A 107.9 . . ?
C13 C12 H12B 107.9 . . ?
O8 C25 C24 108.8(16) . . ?
O8 C25 H25 105.3 . . ?
O8 C25 C26 111.3(16) . . ?
C24 C25 H25 105.3 . . ?
C24 C25 C26 119.7(19) . . ?
C26 C25 H25 105.3 . . ?
O9 C46 C45 109.0(14) . . ?
O9 C46 H46 108.2 . . ?
O9 C46 C47 107.3(15) . . ?
C45 C46 H46 108.2 . . ?
C45 C46 C47 115.7(17) . . ?
C47 C46 H46 108.2 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57A 108.1 . . ?
C56 C57 H57B 109.8 . . ?
C56 C57 H57C 110.4 . . ?
O4 C1 O3 126(2) . . ?
O4 C1 C2 117(2) . . ?
O3 C1 C2 117(2) . . ?
C4 O1 C5 116(3) . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C34 C35 C36 112.4(12) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C26 N1 Sn2 113.1(13) . . ?
C27 N1 Sn2 132.5(15) . . ?
C27 N1 C26 114.3(17) . . ?
C56 N3 H3 122.2 . . ?
C58 N3 H3 122.2 . . ?
C58 N3 C56 116(3) . . ?
C2 N4 H4 118.0 . . ?
C4 N4 H4 118.0 . . ?
C4 N4 C2 124(3) . . ?
O12 C55 C56 117(2) . . ?
O11 C55 O12 129(2) . . ?
O11 C55 C56 113(2) . . ?
Sn1 C48 H48A 109.9 . . ?
Sn1 C48 H48B 109.9 . . ?
Sn1 C48 H48C 105.7 . . ?
Sn1 C48 H48D 105.7 . . ?
H48A C48 H48B 108.3 . . ?
H48C C48 H48D 106.1 . . ?
C49 C48 Sn1 109.0(17) . . ?
C49 C48 H48A 109.9 . . ?
C49 C48 H48B 109.9 . . ?
C52 C48 Sn1 127(2) . . ?
C52 C48 H48C 105.7 . . ?
C52 C48 H48D 105.7 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C38 C43 C42 120.0 . . ?
C38 C43 H43 120.0 . . ?
O6 C38 C43 120.5(12) . . ?
O6 C38 C39 119.5(12) . . ?
C39 C38 C43 120.0 . . ?
O5 C39 C38 117.6(11) . . ?
O5 C39 C40 122.2(11) . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C44 115.0(12) . . ?
C39 C40 C44 124.7(12) . . ?
C39 C40 C41 120.0 . . ?
C1 C2 H2 109.4 . . ?
C1 C2 C3 105(2) . . ?
N4 C2 C1 113(2) . . ?
N4 C2 H2 109.4 . . ?
N4 C2 C3 110(3) . . ?
C3 C2 H2 109.4 . . ?
C57 C56 H56 108.7 . . ?
N3 C56 C57 111(2) . . ?
N3 C56 C55 115(2) . . ?
N3 C56 H56 108.7 . . ?
C55 C56 C57 105(2) . . ?
C55 C56 H56 108.7 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 C35 112.4(18) . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
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 . . ?
O1 C5 H5A 107.6 . . ?
O1 C5 H5B 107.6 . . ?
O1 C5 C6 119(3) . . ?
H5A C5 H5B 107.0 . . ?
C6 C5 H5A 107.6 . . ?
C6 C5 H5B 107.6 . . ?
O2 C4 O1 121(4) . . ?
O2 C4 N4 122(4) . . ?
N4 C4 O1 111(3) . . ?
C58 O16 C59 114(4) . . ?
O15 C58 N3 130(4) . . ?
O15 C58 O16 110(5) . . ?
O15 C58 O17 127(4) . . ?
O16 C58 N3 118(5) . . ?
O17 C58 N3 103(4) . . ?
O14 C33 C28 124.1(12) . . ?
O14 C33 C32 115.9(12) . . ?
C28 C33 C32 120.0 . . ?
C33 C28 C27 122.3(13) . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C27 117.3(13) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
O13 C32 C33 119.4(13) . . ?
O13 C32 C31 120.5(13) . . ?
C31 C32 C33 120.0 . . ?
O10 C47 C46 107.0(16) . . ?
O10 C47 H47A 110.3 . . ?
O10 C47 H47B 110.3 . . ?
C46 C47 H47A 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
C25 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
N1 C26 C25 104.0(16) . . ?
N1 C26 H26A 111.0 . . ?
N1 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
N1 C27 C28 125.1(19) . . ?
N1 C27 H27 117.5 . . ?
C28 C27 H27 117.5 . . ?
O16 C59 H59A 111.1 . . ?
O16 C59 H59B 111.1 . . ?
O16 C59 C60 103.4(19) . . ?
H59A C59 H59B 109.0 . . ?
C60 C59 H59A 111.1 . . ?
C60 C59 H59B 111.1 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C6 C5 117(2) . . ?
C7 C6 C11 120.0 . . ?
C11 C6 C5 122(2) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 C14 110.5(12) . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.7(12) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 C50 110.7(13) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C49 C50 H50A 110.5 . . ?
C49 C50 H50B 110.5 . . ?
C49 C50 C51 106.2(18) . . ?
H50A C50 H50B 108.7 . . ?
C51 C50 H50A 110.5 . . ?
C51 C50 H50B 110.5 . . ?
C50 C51 H51A 101.5 . . ?
C50 C51 H51B 111.8 . . ?
C50 C51 H51C 114.8 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Cl1 C54 H54A 57.2 1_455 . ?
Cl1 C54 H54B 165.2 1_455 . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54A 166.4 . . ?
C53 C54 H54B 83.7 . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
C54 C53 C52 110(3) . . ?
H53A C53 H53B 108.2 . . ?
C52 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
C48 C52 H52A 110.0 . . ?
C48 C52 H52B 110.0 . . ?
C53 C52 C48 108(2) . . ?
C53 C52 H52A 110.0 . . ?
C53 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
C60 C65 H65 120.0 . . ?
C60 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C60 C59 106.6(19) . . ?
C65 C60 C61 120.00(6) . . ?
C61 C60 C59 107.3(15) . . ?
C60 C61 H15 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H15 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.00(6) . . ?
C64 C63 H63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
H66A C66 H66B 109.1 . . ?
O17 C66 H66A 111.1 . . ?
O17 C66 H66B 111.1 . . ?
O17 C66 C67 103.3(19) . . ?
C67 C66 H66A 111.1 . . ?
C67 C66 H66B 111.1 . . ?
C58 O17 C66 110(3) . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C67 C66 122(3) . . ?
C72 C67 C66 117(3) . . ?
C72 C67 C68 120.0 . . ?
C67 C72 H72 120.0 . . ?
C67 C72 C71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Sn4 C20 H20A 110.1 . . ?
Sn4 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 Sn4 108(2) . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C20 C21 C22 112(2) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
C21 C22 C23 108(2) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C22 C23 H23A 101.6 . . ?
C22 C23 H23B 124.3 . . ?
C22 C23 H23C 101.7 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 107.6 . . ?
C18 C19 H19B 109.3 . . ?
C18 C19 H19C 111.5 . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C17 C18 C19 108(3) . . ?
C17 C18 H18A 110.2 . . ?
C17 C18 H18B 110.1 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C18 C17 C16 109(3) . . ?
H17A C17 H17B 108.2 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
Sn4 C16 H16A 109.4 . . ?
Sn4 C16 H16B 109.4 . . ?
C17 C16 Sn4 111(4) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn2 O9 C46 C45 -159.7(13) . . . . ?
Sn2 O9 C46 C47 -34(2) . . . . ?
Sn2 O14 C33 C28 32(2) . . . . ?
Sn2 O14 C33 C32 -150.0(11) . . . . ?
Sn2 O8 C25 C24 -161.1(15) . . . . ?
Sn2 O8 C25 C26 -27(3) . . . . ?
Sn2 O10 C47 C46 -33(2) . . . . ?
Sn2 O11 C55 O12 19(5) . . . . ?
Sn2 O11 C55 C56 -173.9(15) . . . . ?
Sn2 C34 C35 C36 -155(2) . . . . ?
Sn2 N1 C26 C25 -39(2) . . . . ?
Sn2 N1 C27 C28 -2(4) . . . . ?
Sn3 O9 C46 C45 21(2) . . . . ?
Sn3 O9 C46 C47 146.7(13) . . . . ?
Sn3 O8 C25 C24 32(3) . . . . ?
Sn3 O8 C25 C26 166.2(16) . . . . ?
Sn3 O7 C24 C25 19(3) . . . . ?
Sn3 O4 C1 O3 15(5) . . . . ?
Sn3 O4 C1 C2 -164.2(17) . . . . ?
Sn3 O5 C39 C38 151.1(10) . . . . ?
Sn3 O5 C39 C40 -34(2) . . . . ?
Sn3 N2 C45 C46 42(2) . . . . ?
Sn3 N2 C44 C40 7(3) . . . . ?
Sn3 C12 C13 C14 178(2) . . . . ?
Sn1 O14 C33 C28 164.3(9) . . . . ?
Sn1 O14 C33 C32 -17.4(15) . . . . ?
Sn1 O10 C47 C46 -175.9(13) . . . . ?
Sn1 O12 C55 O11 -18(5) . . . . ?
Sn1 O12 C55 C56 175.5(16) . . . . ?
Sn1 O13 C32 C33 17.5(19) . . . . ?
Sn1 O13 C32 C31 -163.1(9) . . . . ?
Sn1 C48 C49 C50 170(3) . . . . ?
Sn1 C48 C52 C53 -35(3) . . . . ?
Sn4 O7 C24 C25 168.6(15) . . . . ?
Sn4 O5 C39 C38 17.0(14) . . . . ?
Sn4 O5 C39 C40 -168.1(8) . . . . ?
Sn4 O3 C1 O4 -11(5) . . . . ?
Sn4 O3 C1 C2 167.7(17) . . . . ?
Sn4 O6 C38 C43 170.0(8) . . . . ?
Sn4 O6 C38 C39 -8.0(18) . . . . ?
Sn4 C20 C21 C22 160(3) . . . . ?
Cl1 C54 C53 C52 -107(3) 1_455 . . . ?
O9 C46 C47 O10 40(2) . . . . ?
O14 C33 C28 C29 178.2(18) . . . . ?
O14 C33 C28 C27 -9(2) . . . . ?
O14 C33 C32 O13 1.0(18) . . . . ?
O14 C33 C32 C31 -178.4(16) . . . . ?
O8 C25 C26 N1 41(3) . . . . ?
O7 C24 C25 O8 -31(3) . . . . ?
O7 C24 C25 C26 -160(2) . . . . ?
O4 C1 C2 N4 -147(3) . . . . ?
O4 C1 C2 C3 93(3) . . . . ?
O5 C39 C40 C44 11.0(17) . . . . ?
O5 C39 C40 C41 -174.8(15) . . . . ?
O12 C55 C56 C57 -102(3) . . . . ?
O12 C55 C56 N3 20(4) . . . . ?
O11 C55 C56 C57 89(3) . . . . ?
O11 C55 C56 N3 -149(3) . . . . ?
N2 C45 C46 O9 -40(3) . . . . ?
N2 C45 C46 C47 -161.3(19) . . . . ?
N2 C44 C40 C41 -172.7(17) . . . . ?
N2 C44 C40 C39 2(3) . . . . ?
O3 C1 C2 N4 34(4) . . . . ?
O3 C1 C2 C3 -86(3) . . . . ?
O6 C38 C39 O5 -6.9(17) . . . . ?
O6 C38 C39 C40 178.0(17) . . . . ?
C45 N2 C44 C40 179.7(18) . . . . ?
C45 C46 C47 O10 161.6(19) . . . . ?
C34 C35 C36 C37 -57(4) . . . . ?
C44 N2 C45 C46 -132(2) . . . . ?
C24 C25 C26 N1 170(2) . . . . ?
C12 C13 C14 C15 -179(3) . . . . ?
O1 C5 C6 C7 -72(4) . . . . ?
O1 C5 C6 C11 100(3) . . . . ?
O15 C58 O17 C66 -2(7) . . . . ?
N3 C58 O17 C66 176(3) . . . . ?
C48 C49 C50 C51 157(4) . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C42 C41 C40 C44 174.7(14) . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C42 C43 C38 O6 -178.0(17) . . . . ?
C42 C43 C38 C39 0.0 . . . . ?
C43 C38 C39 O5 175.1(15) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C44 -174.2(15) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C2 N4 C4 O1 15(6) . . . . ?
C2 N4 C4 O2 167(3) . . . . ?
C56 N3 C58 O15 -2(7) . . . . ?
C56 N3 C58 O16 160(4) . . . . ?
C56 N3 C58 O17 180(3) . . . . ?
C5 O1 C4 O2 19(6) . . . . ?
C5 O1 C4 N4 171(3) . . . . ?
C5 C6 C11 C10 -172(3) . . . . ?
C4 O1 C5 C6 -90(4) . . . . ?
C4 N4 C2 C1 64(5) . . . . ?
C4 N4 C2 C3 -179(4) . . . . ?
O16 C59 C60 C65 -107(5) . . . . ?
O16 C59 C60 C61 22(6) . . . . ?
C58 N3 C56 C57 -174(3) . . . . ?
C58 N3 C56 C55 68(4) . . . . ?
C58 O16 C59 C60 -91(6) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C33 C28 C27 N1 -5(3) . . . . ?
C28 C33 C32 O13 179.4(18) . . . . ?
C28 C33 C32 C31 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C28 C27 N1 168(2) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 O13 -179.4(19) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C32 C33 C28 C29 0.0 . . . . ?
C32 C33 C28 C27 172.4(17) . . . . ?
C26 N1 C27 C28 -179(2) . . . . ?
C27 N1 C26 C25 139(2) . . . . ?
C27 C28 C29 C30 -172.8(16) . . . . ?
C59 O16 C58 O15 66(6) . . . . ?
C59 O16 C58 N3 -100(6) . . . . ?
C59 C60 C61 C62 -122(3) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C7 0.0 . . . . ?
C8 C7 C6 C5 172(3) . . . . ?
C8 C7 C6 C11 0.0 . . . . ?
C54 C53 C52 C48 171(10) . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C60 C65 C64 C63 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C64 C65 C60 C59 122(3) . . . . ?
C64 C65 C60 C61 0.0 . . . . ?
C66 C67 C72 C71 168(4) . . . . ?
O17 C66 C67 C68 -178(3) . . . . ?
O17 C66 C67 C72 14(5) . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C67 C66 O17 C58 -127(4) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C67 C72 C71 C70 0.0 . . . . ?
C72 C71 C70 C69 0.0 . . . . ?
C71 C70 C69 C68 0.0 . . . . ?
C69 C68 C67 C66 -167(5) . . . . ?
C69 C68 C67 C72 0.0 . . . . ?
C20 C21 C22 C23 66(5) . . . . ?
C19 C18 C17 C16 78(9) . . . . ?
C18 C17 C16 Sn4 178(5) . . . . ?

_smtbx_masks_special_details     ?
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 -0.048 -0.077 0.000 135.4 29.4 ?
2 0.048 0.423 0.500 135.4 31.3 ?
3 0.452 0.577 1.000 135.4 29.4 ?
4 0.548 0.077 0.500 135.4 31.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.890
_oxdiff_exptl_absorpt_empirical_full_min 0.556
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.86397
2 0.13603

# start Validation Reply Form
_vrf_PLAT342_D-Sn4-Cbz           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02866 Ang. 
RESPONSE: Because of the low diffraction intensity at high angles, the bond
precision on C-C bonds is low.
;
####################################################################### 
# 
# 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_L-Sn4-Cbz
_database_code_depnum_ccdc_archive 'CCDC 2522700'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_audit_creation_date             2026-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2025/1
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H78 Cl2 N4 O16 Sn4'
_chemical_formula_sum            'C58 H78 Cl2 N4 O16 Sn4'
_chemical_formula_weight         1632.90
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c n o h Sn Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1164 4.3256 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.0620(4)
_cell_length_b                   15.1736(6)
_cell_length_c                   29.6663(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6780.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24775
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      53.9040
_cell_measurement_theta_min      2.6270
_shelx_estimated_absorpt_T_max   0.475
_shelx_estimated_absorpt_T_min   0.396
_exptl_absorpt_coefficient_mu    8.755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_mounting_method   
;
 Crystals were removed from the crystallisation vial and immediately coated
 with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide.
 A suitable single crystal was selected and mounted on a glass fiber using
 vacuum silicone grease as adhesive. The glass fiber with single crystal was
 mounted on copper pin with solid paraffin. Operator: DJ_Tokyo.
;
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            71436
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         55.253
_diffrn_reflns_theta_min         2.590
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -34.00   0.50    0.56    --  -66.67  77.00  90.00  118
  2  ω    -28.00   5.00   0.50    0.56    --  -66.67  77.00  90.00   66
  3  ω    -63.00 -10.00   0.50    0.56    --  -66.67  57.00  90.00  106
  4  ω    -81.00 -47.00   0.50    0.56    --  -66.67  77.00  30.00   68
  5  ω    -18.00   7.00   0.50    0.56    --  -66.67  77.00  30.00   50
  6  ω    -37.00   4.00   0.50    0.56    --  -66.67  38.00  30.00   82
  7  ω    -43.00  -3.00   0.50    0.56    --  -66.67  38.00   0.00   80
  8  ω    -17.00  12.00   0.50    0.56    --  -66.67  19.00-120.00   58
  9  ω    -58.00   7.00   0.50    0.56    --  -66.67  57.00-120.00  130
 10  ω    -96.00 -23.00   0.50    0.56    --  -66.67 125.00-150.00  146
 11  ω    -75.00 -21.00   0.50    0.14    --   -1.33 -57.00  30.00  108
 12  ω   -121.00 -96.00   0.50    0.56    --  -66.67-125.00 150.00   50
 13  ω   -138.00-101.00   0.50    0.56    --  -66.67 -99.00   0.00   74
 14  ω    -15.00  13.00   0.50    0.14    --   -1.33 -57.00  30.00   56
 15  ω   -101.00 -43.00   0.50    0.56    --  -66.67 125.00  90.00  116
 16  ω     -7.00  21.00   0.50    0.56    --   64.02 -19.00 -90.00   56
 17  ω     -3.00  40.00   0.50    0.56    --   64.02 -38.00-180.00   86
 18  ω     48.00 140.00   0.50    0.56    --   64.02  19.00  30.00  184
 19  ω    -13.00  26.00   0.50    0.56    --   64.02 -19.00  60.00   78
 20  ω    -12.00  26.00   0.50    0.56    --   64.02 -19.00  30.00   76
 21  ω     24.00  70.00   0.50    0.14    --   -1.33  57.00 -90.00   92
 22  ω     22.00 105.00   0.50    0.56    --   64.02-125.00-150.00  166
 23  ω     29.00  97.00   0.50    0.56    --   64.02 -99.00 -60.00  136
 24  ω    -20.00  70.00   0.50    0.14    --   -1.33  77.00 150.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0228990000
_diffrn_orient_matrix_UB_12      -0.0272893000
_diffrn_orient_matrix_UB_13      -0.0413329000
_diffrn_orient_matrix_UB_21      -0.0089870000
_diffrn_orient_matrix_UB_22      -0.0839184000
_diffrn_orient_matrix_UB_23      0.0132029000
_diffrn_orient_matrix_UB_31      -0.0854844000
_diffrn_orient_matrix_UB_32      0.0014745000
_diffrn_orient_matrix_UB_33      -0.0123903000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                9877
_reflns_number_total             12873
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.967
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1229
_refine_ls_number_reflns         12873
_refine_ls_number_restraints     3622
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.1162
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3172
_refine_ls_wR_factor_ref         0.3397
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84266
 0.15734
2. Restrained distances
 C48-C47 = C49-C48 = C50-C49 = C44-C43 = C45-C44 = C46-C45 = C52-C51 = C53-C52
 = C53-C54 = C56-C55 = C56-C57 = C58-C57
 1.54 with sigma of 0.01
 N1-C2
 1.47 with sigma of 0.01
 O11-C25
 1.21 with sigma of 0.01
 N3-C23
 1.47 with sigma of 0.01
 N3-C25
 1.4 with sigma of 0.01
 O3-C4
 1.21 with sigma of 0.01
 C2-C3
 1.54 with sigma of 0.01
 C4-N1
 1.4 with sigma of 0.01
 C2-C1
 1.51 with sigma of 0.01
 O4-C5
 1.43 with sigma of 0.01
 C32-C27 = C31-C32 = C31-C30 = C30-C29 = C29-C28 = C28-C27
 1.395 with sigma of 0.01
 O4-C4
 1.35 with sigma of 0.01
 O2-C1 = O1-C1
 1.25 with sigma of 0.01
 C27-C26
 1.51 with sigma of 0.01
 O9-C22 = O10-C22
 1.25 with sigma of 0.01
 C6-C11 = C11-C10 = C9-C10 = C9-C8 = C8-C7 = C7-C6
 1.395 with sigma of 0.01
 C6-C5
 1.51 with sigma of 0.01
 O12-C26
 1.43 with sigma of 0.01
 O12-C25
 1.35 with sigma of 0.01
 C47-C49 = C48-C50 = C43-C45 = C46-C44 = C51-C53 = C54-C52 = C55-C57 = C56-C58
 2.515 with sigma of 0.02
 O3-N1
 2.262 with sigma of 0.01
 C1-C3
 2.5 with sigma of 0.02
 C27-O12
 2.426 with sigma of 0.02
 N1-O4
 2.382 with sigma of 0.02
 N3-O12
 2.382 with sigma of 0.02
 C1-N1
 2.458 with sigma of 0.02
 O4-C6
 2.426 with sigma of 0.02
 C5-C4
 2.271 with sigma of 0.02
 N1-C3
 2.458 with sigma of 0.02
 C26-C25
 2.271 with sigma of 0.02
 N1A-C3A
 2.458 with sigma of 0.02
 C26-C28 \\sim C26-C32
 with sigma of 0.01
 C27-C29 \\sim C28-C30 \\sim C29-C31 \\sim C30-C32 \\sim C31-C27 \\sim C32-C28
 with sigma of 0.01
 C5-C11 \\sim C5-C7
 with sigma of 0.01
 C6-C8 \\sim C7-C9 \\sim C8-C10 \\sim C9-C11 \\sim C10-C6 \\sim C11-C7
 with sigma of 0.01
3. Restrained planarity
 C26, C27, C28, C29, C30, C31, C32
 with sigma of 0.02
 O3, O4, N1, C4
 with sigma of 0.01
 O1, O2, C1, C2
 with sigma of 0.01
 C5, C6, C7, C8, C9, C10, C11
 with sigma of 0.01
 O11, O12, N3, C25
 with sigma of 0.01
 O3A, O4A, N1A, C4A
 with sigma of 0.01
 C31A, C27A, C28A, C30A, C32A, C29A, C26A
 with sigma of 0.01
 C5A, C6A, C7A, C8A, C9A, C10A, C11A
 with sigma of 0.01
 O12A, C25A, O11A, N3A
 with sigma of 0.01
 O9A, C22A, O10A, C23A
 with sigma of 0.01
 O9, C22, O10, C23
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Sn2 \\sim O5 \\sim O6 \\sim O16 \\sim Sn1 \\sim Cl1 \\sim O1 \\sim O2 \\sim O3
\\sim O4 \\sim N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C43 \\sim C44 \\sim C45 \\sim
C46 \\sim Sn1A \\sim Cl1A \\sim O1A \\sim O2A \\sim O3A \\sim O4A \\sim N1A
\\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A
\\sim C9A \\sim C10A \\sim C11A \\sim C43A \\sim C44A \\sim C45A \\sim C46A:
within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
Sn2 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C47A \\sim C48A \\sim C49A
\\sim C50A: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
Sn3 \\sim O8 \\sim O13 \\sim Sn4 \\sim Cl2 \\sim O9 \\sim O10 \\sim O11 \\sim
N3 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C55 \\sim C56 \\sim C57 \\sim C58:
within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
Sn3 \\sim O8 \\sim O13 \\sim O14 \\sim Sn4 \\sim Cl2 \\sim O9 \\sim O10 \\sim
O11 \\sim O12 \\sim N3 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C55 \\sim C56 \\sim
C57 \\sim C58 \\sim Sn4A \\sim Cl2A \\sim O9A \\sim O10A \\sim O11A \\sim O12A
\\sim N3A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A
\\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C55A \\sim C56A
\\sim C57A \\sim C58A: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C52A \\sim C53A \\sim C54A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O15 \\sim O16 \\sim N4 \\sim C40 \\sim C41 \\sim C42: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O5 \\sim O6 \\sim O7 \\sim O8 \\sim N2 \\sim C12 \\sim C13 \\sim C14 \\sim C15
\\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O13 \\sim O14 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Same fragment restrains
{Sn2, C47A, C48A, C49A, C50A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Sn2, C47, C48, C49, C50}
{Sn1A, Cl1A, O1A, O2A, O3A, O4A, N1A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A,
C9A, C10A, C11A, C43A, C44A, C45A, C46A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Sn1, Cl1, O1, O2, O3, O4, N1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11,
C43, C44, C45, C46}
{Sn4A, Cl2A, O9A, O10A, O11A, O12A, N3A, C22A, C23A, C24A, C25A, C26A, C27A,
C28A, C29A, C30A, C31A, C32A, C55A, C56A, C57A, C58A} sigma for 1-2: 0.01, 1-3:
0.01
as in
{Sn4, Cl2, O9, O10, O11, O12, N3, C22, C23, C24, C25, C26, C27, C28, C29, C30,
C31, C32, C55, C56, C57, C58}
{C51, C52A, C53A, C54A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C51, C52, C53, C54}
6. Others
 Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=
 Sof(H49C)=Sof(H49D)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(1)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=
 Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(1)
 Sof(H51A)=Sof(H51B)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53C)=
 Sof(H53D)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(2)
 Sof(H51C)=Sof(H51D)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
 Sof(Sn1A)=Sof(Cl1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(N1A)=Sof(H1A)=
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C43A)=Sof(H43C)=
 Sof(H43D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(3)
 Sof(Sn1)=Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(N1)=Sof(H1)=Sof(C1)=
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=Sof(C11)=Sof(H11)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 FVAR(3)
 Sof(Sn4A)=Sof(Cl2A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=Sof(N3A)=Sof(H3AD)=
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=
 Sof(C25A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=
 Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(4)
 Sof(Sn4)=Sof(Cl2)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(N3)=Sof(H3)=Sof(C22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=
 Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(H58C)=FVAR(4)
 Fixed X: C46(0.81758) C50A(0.46956)
7.a Riding coordinates:
 C24(H24A,H24B,H24C), C54A(H54D,H54E,H54F)
7.b Ternary CH refined with riding coordinates:
 C20(H20), C41(H41), C2(H2), C23(H23), C2A(H2A), C23A(H23A)
7.c Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C19(H19A,H19B), C21(H21A,
 H21B), C40(H40A,H40B), C42(H42A,H42B), C51(H51C,H51D), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C5(H5A,H5B), C43(H43A,H43B), C44(H44A,H44B),
 C45(H45A,H45B), C26(H26A,H26B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
  C5A(H5AA,H5AB), C43A(H43C,H43D), C44A(H44C,H44D), C45A(H45C,H45D), C26A(H26C,
 H26D), C55A(H55C,H55D), C56A(H56C,H56D), C57A(H57C,H57D), C47A(H47C,H47D),
 C48A(H48C,H48D), C49A(H49C,H49D), C52A(H52C,H52D), C53A(H53C,H53D)
7.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C36(H36), C37(H37), C38(H38),
 C39(H39), N1(H1), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), N3(H3), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), N1A(H1A), C7A(H7A), C8A(H8A),
 C9A(H9A), C10A(H10A), C11A(H11A), N3A(H3AD), C28A(H28A), C29A(H29A),
 C30A(H30A), C31A(H31A), C32A(H32A)
7.e Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C54(H54A,H54B,H54C), C3(H3A,H3B,H3C), C46(H46A,H46B,
 H46C), C58(H58A,H58B,H58C), C3A(H3AA,H3AB,H3AC), C46A(H46D,H46E,H46F),
 C24A(H24D,H24E,H24F), C58A(H58D,H58E,H58F), C50A(H50D,H50E,H50F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Sn2 Sn 0.34086(10) 0.55695(11) 0.24354(7) 0.0726(5) Uani 1 1 d D U . . .
C47 C 0.371(3) 0.561(3) 0.3144(10) 0.083(5) Uani 0.61(4) 1 d D U P A 1
H47A H 0.316646 0.578156 0.331332 0.100 Uiso 0.61(4) 1 calc R U P A 1
H47B H 0.389154 0.501968 0.324682 0.100 Uiso 0.61(4) 1 calc R U P A 1
C48 C 0.445(3) 0.628(3) 0.3241(9) 0.089(5) Uani 0.61(4) 1 d D U P A 1
H48A H 0.498001 0.613560 0.305509 0.107 Uiso 0.61(4) 1 calc R U P A 1
H48B H 0.425272 0.688023 0.315706 0.107 Uiso 0.61(4) 1 calc R U P A 1
C49 C 0.471(3) 0.627(3) 0.3744(10) 0.090(5) Uani 0.61(4) 1 d D U P A 1
H49A H 0.507364 0.573589 0.380810 0.108 Uiso 0.61(4) 1 calc R U P A 1
H49B H 0.416886 0.623828 0.393156 0.108 Uiso 0.61(4) 1 calc R U P A 1
C50 C 0.525(3) 0.710(3) 0.3862(14) 0.098(8) Uani 0.61(4) 1 d D U P A 1
H50A H 0.535710 0.744506 0.358678 0.147 Uiso 0.61(4) 1 calc R U P A 1
H50B H 0.581467 0.693602 0.399818 0.147 Uiso 0.61(4) 1 calc R U P A 1
H50C H 0.490789 0.746448 0.407554 0.147 Uiso 0.61(4) 1 calc R U P A 1
Sn3 Sn 0.15052(10) 0.42124(10) 0.25425(7) 0.0769(5) Uani 1 1 d . U . . .
O5 O 0.5921(13) 0.6482(15) 0.1616(8) 0.100(3) Uani 1 1 d . U . . .
O6 O 0.4569(13) 0.6309(13) 0.2171(7) 0.089(3) Uani 1 1 d . U . . .
O7 O 0.2025(10) 0.5517(10) 0.2516(7) 0.075(4) Uani 1 1 d . U . . .
O8 O 0.0450(12) 0.5129(13) 0.2749(8) 0.092(3) Uani 1 1 d . U . . .
O13 O -0.0956(13) 0.3340(15) 0.3377(8) 0.102(3) Uani 1 1 d . U . . .
O14 O 0.0347(13) 0.3479(14) 0.2809(7) 0.091(3) Uani 1 1 d . U . . .
O15 O 0.2897(10) 0.4261(11) 0.2438(7) 0.082(4) Uani 1 1 d . U . . .
O16 O 0.4473(12) 0.4622(13) 0.2241(8) 0.094(3) Uani 1 1 d . U . . .
N2 N 0.2890(13) 0.6983(12) 0.2427(7) 0.068(4) Uani 1 1 d . U . . .
N4 N 0.2070(17) 0.2784(15) 0.2593(10) 0.093(6) Uani 1 1 d . U . . .
C12 C 0.5324(19) 0.716(2) 0.1625(11) 0.091(5) Uani 1 1 d . U . . .
C13 C 0.4593(17) 0.7065(18) 0.1933(11) 0.082(4) Uani 1 1 d . U . . .
C14 C 0.3975(17) 0.7751(19) 0.1955(10) 0.081(4) Uani 1 1 d . U . . .
C15 C 0.4122(19) 0.852(2) 0.1728(10) 0.086(5) Uani 1 1 d . U . . .
H15 H 0.373614 0.900492 0.177089 0.104 Uiso 1 1 calc R U . . .
C16 C 0.480(2) 0.858(2) 0.1447(11) 0.093(6) Uani 1 1 d . U . . .
H16 H 0.490175 0.911301 0.128353 0.112 Uiso 1 1 calc R U . . .
C17 C 0.538(2) 0.785(2) 0.1393(12) 0.095(5) Uani 1 1 d . U . . .
H17 H 0.583334 0.788846 0.117023 0.114 Uiso 1 1 calc R U . . .
C18 C 0.3160(17) 0.7651(17) 0.2214(9) 0.073(5) Uani 1 1 d . U . . .
H18 H 0.278361 0.815294 0.222311 0.088 Uiso 1 1 calc R U . . .
C19 C 0.2024(17) 0.7038(17) 0.2676(10) 0.076(5) Uani 1 1 d . U . . .
H19A H 0.171915 0.759774 0.260141 0.091 Uiso 1 1 calc R U . . .
H19B H 0.213180 0.702374 0.300479 0.091 Uiso 1 1 calc R U . . .
C20 C 0.1440(16) 0.6250(16) 0.2536(11) 0.082(4) Uani 1 1 d . U . . .
H20 H 0.119337 0.636143 0.222844 0.099 Uiso 1 1 calc R U . . .
C21 C 0.0744(18) 0.602(2) 0.2827(11) 0.089(5) Uani 1 1 d . U . . .
H21A H 0.024077 0.643101 0.278069 0.107 Uiso 1 1 calc R U . . .
H21B H 0.094543 0.608086 0.314332 0.107 Uiso 1 1 calc R U . . .
C33 C -0.042(2) 0.265(2) 0.3334(12) 0.101(5) Uani 1 1 d . U . . .
C34 C 0.029(2) 0.273(2) 0.3065(12) 0.095(5) Uani 1 1 d . U . . .
C35 C 0.094(2) 0.203(2) 0.3056(12) 0.096(6) Uani 1 1 d . U . . .
C36 C 0.079(2) 0.133(2) 0.3322(13) 0.107(6) Uani 1 1 d . U . . .
H36 H 0.123173 0.088522 0.332934 0.128 Uiso 1 1 calc R U . . .
C37 C 0.005(2) 0.121(2) 0.3582(13) 0.110(6) Uani 1 1 d . U . . .
H37 H -0.004131 0.067191 0.373808 0.132 Uiso 1 1 calc R U . . .
C38 C -0.051(3) 0.185(2) 0.3613(13) 0.109(6) Uani 1 1 d . U . . .
H38 H -0.099839 0.179637 0.381691 0.130 Uiso 1 1 calc R U . . .
C39 C 0.1778(18) 0.208(2) 0.2792(10) 0.086(8) Uani 1 1 d . . . . .
H39 H 0.212261 0.155257 0.276727 0.103 Uiso 1 1 calc R U . . .
C40 C 0.2939(18) 0.2751(19) 0.2380(13) 0.096(6) Uani 1 1 d . U . . .
H40A H 0.328552 0.226358 0.251548 0.115 Uiso 1 1 calc R U . . .
H40B H 0.286099 0.261612 0.205564 0.115 Uiso 1 1 calc R U . . .
C41 C 0.3442(17) 0.3562(18) 0.2423(13) 0.093(5) Uani 1 1 d . U . . .
H41 H 0.360923 0.352450 0.274864 0.112 Uiso 1 1 calc R U . . .
C42 C 0.4294(18) 0.373(2) 0.2231(12) 0.095(5) Uani 1 1 d . U . . .
H42A H 0.475392 0.340395 0.240365 0.114 Uiso 1 1 calc R U . . .
H42B H 0.430703 0.351129 0.191597 0.114 Uiso 1 1 calc R U . . .
C51 C 0.102(3) 0.4082(19) 0.1887(10) 0.108(8) Uani 1 1 d D U . . .
H51C H 0.052435 0.450397 0.185724 0.129 Uiso 0.49(5) 1 calc R U P B 1
H51D H 0.149768 0.429154 0.168333 0.129 Uiso 0.49(5) 1 calc R U P B 1
H51A H 0.044489 0.439190 0.186848 0.129 Uiso 0.51(5) 1 calc R U P B -2
H51B H 0.143721 0.438545 0.168023 0.129 Uiso 0.51(5) 1 calc R U P B -2
C52 C 0.069(7) 0.320(2) 0.1694(18) 0.116(8) Uani 0.49(5) 1 d D U P B 1
H52A H 0.022263 0.295750 0.189264 0.140 Uiso 0.49(5) 1 calc R U P B 1
H52B H 0.118997 0.277142 0.168975 0.140 Uiso 0.49(5) 1 calc R U P B 1
C53 C 0.032(6) 0.331(5) 0.1213(15) 0.120(9) Uani 0.49(5) 1 d D U P B 1
H53A H -0.031708 0.345579 0.122558 0.145 Uiso 0.49(5) 1 calc R U P B 1
H53B H 0.039082 0.274940 0.104334 0.145 Uiso 0.49(5) 1 calc R U P B 1
C54 C 0.084(6) 0.405(5) 0.098(2) 0.137(14) Uani 0.49(5) 1 d D U P B 1
H54A H 0.140901 0.414294 0.113099 0.205 Uiso 0.49(5) 1 calc R U P B 1
H54B H 0.049273 0.459715 0.098741 0.205 Uiso 0.49(5) 1 calc R U P B 1
H54C H 0.095025 0.388895 0.066208 0.205 Uiso 0.49(5) 1 calc R U P B 1
Sn1 Sn 0.5512(6) 0.5315(7) 0.2021(4) 0.104(2) Uani 0.434(12) 1 d D U P A 1
Cl1 Cl 0.6347(15) 0.5505(18) 0.2698(9) 0.106(6) Uani 0.434(12) 1 d D U P A 1
O1 O 0.4445(18) 0.527(3) 0.1456(12) 0.098(3) Uani 0.434(12) 1 d D U P A 1
O2 O 0.314(2) 0.551(6) 0.1770(11) 0.094(3) Uani 0.434(12) 1 d D U P A 1
O3 O 0.293(3) 0.706(3) 0.0787(18) 0.116(6) Uani 0.434(12) 1 d D U P A 1
O4 O 0.394(3) 0.698(3) 0.0251(12) 0.123(4) Uani 0.434(12) 1 d D U P A 1
N1 N 0.339(3) 0.568(2) 0.0616(12) 0.110(3) Uani 0.434(12) 1 d D U P A 1
H1 H 0.360429 0.536337 0.039237 0.132 Uiso 0.434(12) 1 calc R U P A 1
C1 C 0.3614(18) 0.533(2) 0.1432(10) 0.100(3) Uani 0.434(12) 1 d D U P A 1
C2 C 0.307(2) 0.520(2) 0.1010(11) 0.104(3) Uani 0.434(12) 1 d D U P A 1
H2 H 0.246643 0.543969 0.107747 0.124 Uiso 0.434(12) 1 calc R U P A 1
C3 C 0.295(4) 0.422(2) 0.0897(17) 0.105(7) Uani 0.434(12) 1 d D U P A 1
H3A H 0.259531 0.416819 0.062047 0.157 Uiso 0.434(12) 1 calc R U P A 1
H3B H 0.263738 0.392994 0.114553 0.157 Uiso 0.434(12) 1 calc R U P A 1
H3C H 0.352889 0.394847 0.085221 0.157 Uiso 0.434(12) 1 calc R U P A 1
C4 C 0.340(2) 0.659(2) 0.0558(10) 0.115(4) Uani 0.434(12) 1 d D U P A 1
C5 C 0.463(3) 0.746(3) 0.0471(15) 0.126(4) Uani 0.434(12) 1 d D U P A 1
H5A H 0.512170 0.705109 0.054309 0.152 Uiso 0.434(12) 1 calc R U P A 1
H5B H 0.439787 0.769736 0.075888 0.152 Uiso 0.434(12) 1 calc R U P A 1
C6 C 0.498(2) 0.820(2) 0.0189(12) 0.130(4) Uani 0.434(12) 1 d D U P A 1
C7 C 0.455(3) 0.843(3) -0.0214(13) 0.130(4) Uani 0.434(12) 1 d D U P A 1
H7 H 0.403921 0.810750 -0.030758 0.155 Uiso 0.434(12) 1 calc R U P A 1
C8 C 0.487(3) 0.912(3) -0.0477(15) 0.132(5) Uani 0.434(12) 1 d D U P A 1
H8 H 0.457778 0.926658 -0.075005 0.158 Uiso 0.434(12) 1 calc R U P A 1
C9 C 0.562(3) 0.959(3) -0.0339(18) 0.132(5) Uani 0.434(12) 1 d D U P A 1
H9 H 0.583564 1.006029 -0.051866 0.158 Uiso 0.434(12) 1 calc R U P A 1
C10 C 0.605(3) 0.937(3) 0.0063(19) 0.131(5) Uani 0.434(12) 1 d D U P A 1
H10 H 0.655655 0.968468 0.015646 0.158 Uiso 0.434(12) 1 calc R U P A 1
C11 C 0.573(3) 0.868(3) 0.0326(15) 0.131(5) Uani 0.434(12) 1 d D U P A 1
H11 H 0.601671 0.852480 0.059957 0.157 Uiso 0.434(12) 1 calc R U P A 1
C43 C 0.617(3) 0.425(3) 0.1731(18) 0.105(4) Uani 0.434(12) 1 d D U P A 1
H43A H 0.636992 0.388201 0.198679 0.126 Uiso 0.434(12) 1 calc R U P A 1
H43B H 0.571161 0.391042 0.157173 0.126 Uiso 0.434(12) 1 calc R U P A 1
C44 C 0.697(4) 0.428(3) 0.141(3) 0.108(5) Uani 0.434(12) 1 d D U P A 1
H44A H 0.749059 0.454565 0.155919 0.130 Uiso 0.434(12) 1 calc R U P A 1
H44B H 0.682371 0.464924 0.114047 0.130 Uiso 0.434(12) 1 calc R U P A 1
C45 C 0.719(2) 0.333(3) 0.126(3) 0.110(5) Uani 0.434(12) 1 d D U P A 1
H45A H 0.680849 0.316563 0.099699 0.132 Uiso 0.434(12) 1 calc R U P A 1
H45B H 0.707702 0.291703 0.150518 0.132 Uiso 0.434(12) 1 calc R U P A 1
C46 C 0.817580 0.330(5) 0.112(3) 0.118(8) Uani 0.434(12) 1 d D U P A 1
H46A H 0.838857 0.390015 0.105613 0.176 Uiso 0.434(12) 1 calc R U P A 1
H46B H 0.824014 0.294175 0.084393 0.176 Uiso 0.434(12) 1 calc R U P A 1
H46C H 0.852544 0.304084 0.136109 0.176 Uiso 0.434(12) 1 calc R U P A 1
Sn4 Sn -0.0469(11) 0.4408(13) 0.3160(6) 0.097(3) Uani 0.405(13) 1 d D U P C -1
Cl2 Cl -0.148(2) 0.441(3) 0.2528(10) 0.096(7) Uani 0.405(13) 1 d D U P C -1
O9 O 0.190(2) 0.424(7) 0.3193(12) 0.095(3) Uani 0.405(13) 1 d D U P C -1
O10 O 0.072(2) 0.428(4) 0.3649(11) 0.099(3) Uani 0.405(13) 1 d D U P C -1
O11 O 0.209(4) 0.589(3) 0.3938(14) 0.111(5) Uani 0.405(13) 1 d D U P C -1
O12 O 0.163(3) 0.597(3) 0.4634(17) 0.118(4) Uani 0.405(13) 1 d D U P C -1
N3 N 0.187(4) 0.456(3) 0.4355(13) 0.108(3) Uani 0.405(13) 1 d D U P C -1
H3 H 0.170388 0.428767 0.460215 0.129 Uiso 0.405(13) 1 calc R U P C -1
C22 C 0.153(2) 0.424(3) 0.3568(12) 0.102(3) Uani 0.405(13) 1 d D U P C -1
C23 C 0.218(3) 0.417(3) 0.3932(15) 0.104(3) Uani 0.405(13) 1 d D U P C -1
H23 H 0.278860 0.438131 0.384226 0.125 Uiso 0.405(13) 1 calc R U P C -1
C24 C 0.217(5) 0.314(3) 0.409(2) 0.105(7) Uani 0.405(13) 1 d D U P C -1
H24A H 0.269981 0.284153 0.398134 0.158 Uiso 0.405(13) 1 d R U P C -1
H24B H 0.163751 0.285243 0.397314 0.158 Uiso 0.405(13) 1 d R U P C -1
H24C H 0.215821 0.311523 0.442384 0.158 Uiso 0.405(13) 1 d R U P C -1
C25 C 0.1887(19) 0.548(3) 0.4274(12) 0.111(4) Uani 0.405(13) 1 d D U P C -1
C26 C 0.094(4) 0.551(3) 0.4869(18) 0.118(4) Uani 0.405(13) 1 d D U P C -1
H26A H 0.120109 0.508200 0.508220 0.142 Uiso 0.405(13) 1 calc R U P C -1
H26B H 0.056734 0.518033 0.465061 0.142 Uiso 0.405(13) 1 calc R U P C -1
C27 C 0.037(2) 0.617(2) 0.5124(12) 0.122(4) Uani 0.405(13) 1 d D U P C -1
C28 C -0.055(2) 0.603(3) 0.5158(18) 0.124(4) Uani 0.405(13) 1 d D U P C -1
H28 H -0.081049 0.552167 0.502325 0.149 Uiso 0.405(13) 1 calc R U P C -1
C29 C -0.107(2) 0.663(4) 0.539(2) 0.125(4) Uani 0.405(13) 1 d D U P C -1
H29 H -0.169534 0.653697 0.541602 0.150 Uiso 0.405(13) 1 calc R U P C -1
C30 C -0.069(3) 0.737(3) 0.5592(18) 0.125(4) Uani 0.405(13) 1 d D U P C -1
H30 H -0.104600 0.777536 0.575310 0.150 Uiso 0.405(13) 1 calc R U P C -1
C31 C 0.023(3) 0.751(3) 0.556(2) 0.124(4) Uani 0.405(13) 1 d D U P C -1
H31 H 0.048941 0.801133 0.569202 0.149 Uiso 0.405(13) 1 calc R U P C -1
C32 C 0.075(2) 0.690(3) 0.5321(19) 0.123(4) Uani 0.405(13) 1 d D U P C -1
H32 H 0.137324 0.699906 0.529583 0.147 Uiso 0.405(13) 1 calc R U P C -1
C55 C -0.110(3) 0.539(4) 0.359(2) 0.101(4) Uani 0.405(13) 1 d D U P C -1
H55A H -0.071876 0.553336 0.384593 0.121 Uiso 0.405(13) 1 calc R U P C -1
H55B H -0.122159 0.593213 0.341311 0.121 Uiso 0.405(13) 1 calc R U P C -1
C56 C -0.198(3) 0.497(3) 0.375(3) 0.104(4) Uani 0.405(13) 1 d D U P C -1
H56A H -0.234541 0.480791 0.348323 0.125 Uiso 0.405(13) 1 calc R U P C -1
H56B H -0.184809 0.442494 0.391903 0.125 Uiso 0.405(13) 1 calc R U P C -1
C57 C -0.249(3) 0.562(5) 0.405(2) 0.105(5) Uani 0.405(13) 1 d D U P C -1
H57A H -0.231438 0.622975 0.397187 0.126 Uiso 0.405(13) 1 calc R U P C -1
H57B H -0.234534 0.550816 0.436723 0.126 Uiso 0.405(13) 1 calc R U P C -1
C58 C -0.349(3) 0.549(6) 0.397(3) 0.110(8) Uani 0.405(13) 1 d D U P C -1
H58A H -0.368358 0.587005 0.371659 0.165 Uiso 0.405(13) 1 calc R U P C -1
H58B H -0.381846 0.564763 0.423943 0.165 Uiso 0.405(13) 1 calc R U P C -1
H58C H -0.360951 0.487331 0.388887 0.165 Uiso 0.405(13) 1 calc R U P C -1
Sn1A Sn 0.5415(4) 0.5314(5) 0.1822(2) 0.0826(15) Uani 0.566(12) 1 d D U P A 2
Cl1A Cl 0.6369(9) 0.5358(13) 0.2468(6) 0.092(4) Uani 0.566(12) 1 d D U P A 2
O1A O 0.4245(17) 0.538(3) 0.1320(10) 0.099(3) Uani 0.566(12) 1 d D U P A 2
O2A O 0.3038(18) 0.555(5) 0.1724(9) 0.093(3) Uani 0.566(12) 1 d D U P A 2
O3A O 0.348(3) 0.787(2) 0.0491(14) 0.129(6) Uani 0.566(12) 1 d D U P A 2
O4A O 0.368(2) 0.658(2) 0.0165(11) 0.119(4) Uani 0.566(12) 1 d D U P A 2
N1A N 0.296(3) 0.670(2) 0.0878(11) 0.113(4) Uani 0.566(12) 1 d D U P A 2
H1A H 0.274751 0.706540 0.108338 0.135 Uiso 0.566(12) 1 calc R U P A 2
C1A C 0.3404(17) 0.541(3) 0.1348(10) 0.103(3) Uani 0.566(12) 1 d D U P A 2
C2A C 0.284(2) 0.575(2) 0.0956(11) 0.107(3) Uani 0.566(12) 1 d D U P A 2
H2A H 0.220470 0.563762 0.102590 0.128 Uiso 0.566(12) 1 calc R U P A 2
C3A C 0.309(4) 0.525(3) 0.0521(12) 0.108(5) Uani 0.566(12) 1 d D U P A 2
H3AA H 0.277038 0.551447 0.026550 0.163 Uiso 0.566(12) 1 calc R U P A 2
H3AB H 0.292029 0.463235 0.055122 0.163 Uiso 0.566(12) 1 calc R U P A 2
H3AC H 0.372943 0.529685 0.046926 0.163 Uiso 0.566(12) 1 calc R U P A 2
C4A C 0.3383(16) 0.708(2) 0.0506(10) 0.119(4) Uani 0.566(12) 1 d D U P A 2
C5A C 0.4226(19) 0.708(3) -0.0134(10) 0.126(4) Uani 0.566(12) 1 d D U P A 2
H5AA H 0.394088 0.765512 -0.018834 0.151 Uiso 0.566(12) 1 calc R U P A 2
H5AB H 0.425634 0.676402 -0.042651 0.151 Uiso 0.566(12) 1 calc R U P A 2
C6A C 0.5154(17) 0.723(2) 0.0033(7) 0.129(4) Uani 0.566(12) 1 d D U P A 2
C7A C 0.550(2) 0.809(2) 0.0042(14) 0.131(4) Uani 0.566(12) 1 d D U P A 2
H7A H 0.514554 0.857023 -0.005766 0.157 Uiso 0.566(12) 1 calc R U P A 2
C8A C 0.636(2) 0.824(3) 0.0196(16) 0.131(5) Uani 0.566(12) 1 d D U P A 2
H8A H 0.659011 0.881688 0.020136 0.157 Uiso 0.566(12) 1 calc R U P A 2
C9A C 0.688(2) 0.753(3) 0.0342(13) 0.132(5) Uani 0.566(12) 1 d D U P A 2
H9A H 0.746647 0.763186 0.044745 0.159 Uiso 0.566(12) 1 calc R U P A 2
C10A C 0.654(2) 0.667(3) 0.0333(16) 0.132(5) Uani 0.566(12) 1 d D U P A 2
H10A H 0.688798 0.619139 0.043302 0.159 Uiso 0.566(12) 1 calc R U P A 2
C11A C 0.568(2) 0.653(2) 0.0179(14) 0.130(5) Uani 0.566(12) 1 d D U P A 2
H11A H 0.544303 0.594443 0.017261 0.155 Uiso 0.566(12) 1 calc R U P A 2
C43A C 0.602(2) 0.432(3) 0.1447(18) 0.105(4) Uani 0.566(12) 1 d D U P A 2
H43C H 0.626455 0.390742 0.167140 0.125 Uiso 0.566(12) 1 calc R U P A 2
H43D H 0.552603 0.400718 0.129617 0.125 Uiso 0.566(12) 1 calc R U P A 2
C44A C 0.674(3) 0.442(4) 0.1085(14) 0.111(5) Uani 0.566(12) 1 d D U P A 2
H44C H 0.697116 0.502922 0.108069 0.133 Uiso 0.566(12) 1 calc R U P A 2
H44D H 0.649585 0.428064 0.078407 0.133 Uiso 0.566(12) 1 calc R U P A 2
C45A C 0.750(3) 0.377(4) 0.1196(16) 0.110(5) Uani 0.566(12) 1 d D U P A 2
H45C H 0.808298 0.403823 0.111451 0.132 Uiso 0.566(12) 1 calc R U P A 2
H45D H 0.743114 0.321981 0.102315 0.132 Uiso 0.566(12) 1 calc R U P A 2
C46A C 0.748(4) 0.358(4) 0.1708(16) 0.115(7) Uani 0.566(12) 1 d D U P A 2
H46D H 0.793709 0.391997 0.186099 0.172 Uiso 0.566(12) 1 calc R U P A 2
H46E H 0.757850 0.294757 0.175856 0.172 Uiso 0.566(12) 1 calc R U P A 2
H46F H 0.689203 0.374112 0.182775 0.172 Uiso 0.566(12) 1 calc R U P A 2
Sn4A Sn -0.0545(8) 0.4509(7) 0.3057(4) 0.094(2) Uani 0.595(13) 1 d D U P C -2
Cl2A Cl -0.1419(13) 0.439(2) 0.2377(7) 0.100(5) Uani 0.595(13) 1 d D U P C -2
O9A O 0.1810(18) 0.425(5) 0.3234(10) 0.094(3) Uani 0.595(13) 1 d D U P C -2
O10A O 0.0535(17) 0.445(3) 0.3610(10) 0.099(3) Uani 0.595(13) 1 d D U P C -2
O11A O 0.170(3) 0.590(2) 0.4088(13) 0.115(5) Uani 0.595(13) 1 d D U P C -2
O12A O 0.134(2) 0.577(2) 0.4797(10) 0.118(4) Uani 0.595(13) 1 d D U P C -2
N3A N 0.143(3) 0.447(2) 0.4397(12) 0.109(3) Uani 0.595(13) 1 d D U P C -2
H3AD H 0.116473 0.413470 0.459991 0.131 Uiso 0.595(13) 1 calc R U P C -2
C22A C 0.1349(18) 0.430(2) 0.3580(11) 0.103(3) Uani 0.595(13) 1 d D U P C -2
C23A C 0.189(3) 0.418(3) 0.3987(13) 0.104(3) Uani 0.595(13) 1 d D U P C -2
H23A H 0.250580 0.441517 0.395923 0.124 Uiso 0.595(13) 1 calc R U P C -2
C24A C 0.185(4) 0.312(3) 0.4088(17) 0.107(6) Uani 0.595(13) 1 d D U P C -2
H24D H 0.123177 0.292657 0.411172 0.161 Uiso 0.595(13) 1 calc R U P C -2
H24E H 0.215986 0.299019 0.437232 0.161 Uiso 0.595(13) 1 calc R U P C -2
H24F H 0.214270 0.279700 0.384207 0.161 Uiso 0.595(13) 1 calc R U P C -2
C25A C 0.1506(15) 0.540(2) 0.4392(11) 0.112(4) Uani 0.595(13) 1 d D U P C -2
C26A C 0.1021(19) 0.665(2) 0.4739(14) 0.121(4) Uani 0.595(13) 1 d D U P C -2
H26C H 0.115871 0.685496 0.443076 0.145 Uiso 0.595(13) 1 calc R U P C -2
H26D H 0.132230 0.704401 0.495621 0.145 Uiso 0.595(13) 1 calc R U P C -2
C27A C 0.0024(17) 0.6676(18) 0.4817(8) 0.123(4) Uani 0.595(13) 1 d D U P C -2
C28A C -0.046(2) 0.5889(18) 0.4806(12) 0.124(4) Uani 0.595(13) 1 d D U P C -2
H28A H -0.017358 0.534394 0.475038 0.148 Uiso 0.595(13) 1 calc R U P C -2
C29A C -0.138(2) 0.591(2) 0.4877(14) 0.126(5) Uani 0.595(13) 1 d D U P C -2
H29A H -0.171440 0.538237 0.486981 0.151 Uiso 0.595(13) 1 calc R U P C -2
C30A C -0.1807(18) 0.671(3) 0.4958(12) 0.126(5) Uani 0.595(13) 1 d D U P C -2
H30A H -0.243065 0.672324 0.500528 0.151 Uiso 0.595(13) 1 calc R U P C -2
C31A C -0.132(2) 0.749(2) 0.4969(14) 0.126(4) Uani 0.595(13) 1 d D U P C -2
H31A H -0.161115 0.803990 0.502444 0.152 Uiso 0.595(13) 1 calc R U P C -2
C32A C -0.040(2) 0.7470(18) 0.4898(13) 0.125(4) Uani 0.595(13) 1 d D U P C -2
H32A H -0.006847 0.800114 0.490489 0.150 Uiso 0.595(13) 1 calc R U P C -2
C55A C -0.121(2) 0.561(3) 0.3381(18) 0.101(4) Uani 0.595(13) 1 d D U P C -2
H55C H -0.083919 0.583982 0.363026 0.121 Uiso 0.595(13) 1 calc R U P C -2
H55D H -0.131348 0.608618 0.316108 0.121 Uiso 0.595(13) 1 calc R U P C -2
C56A C -0.209(2) 0.525(3) 0.3562(17) 0.102(4) Uani 0.595(13) 1 d D U P C -2
H56C H -0.243149 0.497743 0.331146 0.123 Uiso 0.595(13) 1 calc R U P C -2
H56D H -0.197223 0.478253 0.378849 0.123 Uiso 0.595(13) 1 calc R U P C -2
C57A C -0.264(3) 0.598(3) 0.3776(17) 0.106(5) Uani 0.595(13) 1 d D U P C -2
H57C H -0.310847 0.617454 0.356529 0.127 Uiso 0.595(13) 1 calc R U P C -2
H57D H -0.225030 0.649481 0.384096 0.127 Uiso 0.595(13) 1 calc R U P C -2
C58A C -0.306(4) 0.564(4) 0.4217(15) 0.113(8) Uani 0.595(13) 1 d D U P C -2
H58D H -0.360110 0.596670 0.428024 0.169 Uiso 0.595(13) 1 calc R U P C -2
H58E H -0.263554 0.571733 0.446573 0.169 Uiso 0.595(13) 1 calc R U P C -2
H58F H -0.319549 0.501022 0.418400 0.169 Uiso 0.595(13) 1 calc R U P C -2
C47A C 0.399(5) 0.560(3) 0.3097(14) 0.084(5) Uani 0.39(4) 1 d D U P A 2
H47C H 0.355611 0.537024 0.331975 0.101 Uiso 0.39(4) 1 calc R U P A 2
H47D H 0.451818 0.521029 0.310394 0.101 Uiso 0.39(4) 1 calc R U P A 2
C48A C 0.426(5) 0.655(4) 0.3226(12) 0.088(6) Uani 0.39(4) 1 d D U P A 2
H48C H 0.483835 0.668992 0.308418 0.106 Uiso 0.39(4) 1 calc R U P A 2
H48D H 0.381290 0.696610 0.311086 0.106 Uiso 0.39(4) 1 calc R U P A 2
C49A C 0.434(5) 0.664(4) 0.3742(12) 0.089(6) Uani 0.39(4) 1 d D U P A 2
H49C H 0.475008 0.619156 0.386191 0.107 Uiso 0.39(4) 1 calc R U P A 2
H49D H 0.375163 0.655671 0.388306 0.107 Uiso 0.39(4) 1 calc R U P A 2
C50A C 0.469560 0.758(4) 0.3859(18) 0.099(8) Uani 0.39(4) 1 d D U P A 2
H50D H 0.482240 0.789793 0.357998 0.148 Uiso 0.39(4) 1 calc R U P A 2
H50E H 0.524104 0.752109 0.403679 0.148 Uiso 0.39(4) 1 calc R U P A 2
H50F H 0.424791 0.789586 0.403377 0.148 Uiso 0.39(4) 1 calc R U P A 2
C52A C 0.089(5) 0.313(2) 0.172(2) 0.116(8) Uani 0.51(5) 1 d D U P B -2
H52C H 0.077317 0.274015 0.197690 0.139 Uiso 0.51(5) 1 calc R U P B -2
H52D H 0.144270 0.292837 0.156892 0.139 Uiso 0.51(5) 1 calc R U P B -2
C53A C 0.011(4) 0.306(5) 0.1380(17) 0.120(9) Uani 0.51(5) 1 d D U P B -2
H53C H -0.035216 0.349924 0.145769 0.144 Uiso 0.51(5) 1 calc R U P B -2
H53D H -0.015118 0.246784 0.139232 0.144 Uiso 0.51(5) 1 calc R U P B -2
C54A C 0.048(6) 0.325(6) 0.0903(17) 0.134(12) Uani 0.51(5) 1 d D U P B -2
H54D H 0.064660 0.387221 0.089119 0.202 Uiso 0.51(5) 1 d R U P B -2
H54E H 0.000220 0.313871 0.068329 0.202 Uiso 0.51(5) 1 d R U P B -2
H54F H 0.099070 0.288131 0.083099 0.202 Uiso 0.51(5) 1 d R U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn2 C47 2.15(3) . ?
Sn2 O6 2.221(19) . ?
Sn2 O7 2.099(15) . ?
Sn2 O15 2.129(16) . ?
Sn2 O16 2.230(19) . ?
Sn2 N2 2.283(19) . ?
Sn2 O2 2.01(3) . ?
Sn2 O2A 2.18(3) . ?
Sn2 C47A 2.15(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.543(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.542(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.547(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Sn3 O7 2.131(15) . ?
Sn3 O8 2.199(19) . ?
Sn3 O14 2.214(19) . ?
Sn3 O15 2.121(16) . ?
Sn3 N4 2.33(2) . ?
Sn3 C51 2.09(3) . ?
Sn3 O9 2.02(4) . ?
Sn3 O9A 2.10(3) . ?
O5 C12 1.37(4) . ?
O5 Sn1 2.23(2) . ?
O5 Sn1A 2.02(2) . ?
O6 C13 1.35(3) . ?
O6 Sn1 2.12(2) . ?
O6 Sn1A 2.23(2) . ?
O7 C20 1.42(3) . ?
O8 C21 1.44(4) . ?
O8 Sn4 2.15(3) . ?
O8 Sn4A 1.99(2) . ?
O13 C33 1.33(4) . ?
O13 Sn4 1.89(3) . ?
O13 Sn4A 2.10(2) . ?
O14 C34 1.37(4) . ?
O14 Sn4 2.14(3) . ?
O14 Sn4A 2.19(2) . ?
O15 C41 1.34(3) . ?
O16 C42 1.39(4) . ?
O16 Sn1 2.00(2) . ?
O16 Sn1A 2.16(2) . ?
N2 C18 1.26(3) . ?
N2 C19 1.50(3) . ?
N4 C39 1.30(4) . ?
N4 C40 1.46(4) . ?
C12 C13 1.44(4) . ?
C12 C17 1.26(4) . ?
C13 C14 1.40(4) . ?
C14 C15 1.36(4) . ?
C14 C18 1.46(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.33(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.42(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.54(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.40(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C33 C34 1.34(4) . ?
C33 C38 1.48(5) . ?
C34 C35 1.44(4) . ?
C35 C36 1.35(4) . ?
C35 C39 1.49(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.37(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.29(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.45(4) . ?
C41 H41 1.0000 . ?
C41 C42 1.43(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.540(14) . ?
C51 C52A 1.54(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.542(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.543(14) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Sn1 Cl1 2.387(17) . ?
Sn1 O1 2.32(3) . ?
Sn1 C43 2.08(4) . ?
O1 C1 1.257(14) . ?
O2 C1 1.258(14) . ?
O3 C4 1.212(14) . ?
O4 C4 1.347(13) . ?
O4 C5 1.430(14) . ?
N1 H1 0.8800 . ?
N1 C2 1.462(14) . ?
N1 C4 1.393(13) . ?
C1 C2 1.507(14) . ?
C2 H2 1.0000 . ?
C2 C3 1.533(14) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.504(14) . ?
C6 C7 1.400(12) . ?
C6 C11 1.393(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(13) . ?
C11 H11 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.538(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.542(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.543(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Sn4 Cl2 2.416(14) . ?
Sn4 O10 2.31(3) . ?
Sn4 C55 2.17(4) . ?
O9 C22 1.245(14) . ?
O10 C22 1.249(14) . ?
O11 C25 1.216(14) . ?
O12 C25 1.355(14) . ?
O12 C26 1.434(14) . ?
N3 H3 0.8800 . ?
N3 C23 1.466(14) . ?
N3 C25 1.414(14) . ?
C22 C23 1.46(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.64(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9803 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.517(14) . ?
C27 C28 1.399(12) . ?
C27 C32 1.390(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(13) . ?
C32 H32 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.538(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.532(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.543(14) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Sn1A Cl1A 2.396(16) . ?
Sn1A O1A 2.31(3) . ?
Sn1A C43A 2.08(4) . ?
O1A C1A 1.271(18) . ?
O2A C1A 1.261(19) . ?
O3A C4A 1.213(18) . ?
O4A C4A 1.343(18) . ?
O4A C5A 1.419(19) . ?
N1A H1A 0.8800 . ?
N1A C2A 1.474(19) . ?
N1A C4A 1.396(18) . ?
C1A C2A 1.524(19) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.541(19) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.500(18) . ?
C6A C7A 1.404(16) . ?
C6A C11A 1.395(16) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.389(16) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.398(17) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.401(17) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.391(16) . ?
C11A H11A 0.9500 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.54(2) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.54(2) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.547(19) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
Sn4A Cl2A 2.418(13) . ?
Sn4A O10A 2.31(2) . ?
Sn4A C55A 2.16(4) . ?
O9A C22A 1.241(18) . ?
O10A C22A 1.249(18) . ?
O11A C25A 1.217(18) . ?
O12A C25A 1.350(18) . ?
O12A C26A 1.430(19) . ?
N3A H3AD 0.8800 . ?
N3A C23A 1.465(19) . ?
N3A C25A 1.416(18) . ?
C22A C23A 1.47(5) . ?
C23A H23A 1.0000 . ?
C23A C24A 1.64(5) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.521(18) . ?
C27A C28A 1.402(16) . ?
C27A C32A 1.386(16) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.397(16) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.391(17) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.396(17) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.400(16) . ?
C32A H32A 0.9500 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.54(2) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.53(2) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C58A 1.54(2) . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C48A 1.54(2) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.54(2) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.55(2) . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.54(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.54(2) . ?
C54A H54D 0.9799 . ?
C54A H54E 0.9801 . ?
C54A H54F 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
C47 Sn2 O6 99.6(10) . . ?
C47 Sn2 O16 97.1(15) . . ?
C47 Sn2 N2 93.1(14) . . ?
O6 Sn2 O16 70.6(7) . . ?
O6 Sn2 N2 77.9(7) . . ?
O7 Sn2 C47 95.5(13) . . ?
O7 Sn2 O6 147.3(7) . . ?
O7 Sn2 O15 66.8(6) . . ?
O7 Sn2 O16 136.0(6) . . ?
O7 Sn2 N2 72.4(6) . . ?
O7 Sn2 O2A 81.7(9) . . ?
O7 Sn2 C47A 107(2) . . ?
O15 Sn2 C47 95.8(11) . . ?
O15 Sn2 O6 139.2(7) . . ?
O15 Sn2 O16 70.1(6) . . ?
O15 Sn2 N2 138.8(6) . . ?
O15 Sn2 O2A 84.3(19) . . ?
O15 Sn2 C47A 99.3(14) . . ?
O16 Sn2 N2 148.1(7) . . ?
O2 Sn2 C47 179(2) . . ?
O2 Sn2 O6 80.3(18) . . ?
O2 Sn2 O7 85.1(11) . . ?
O2 Sn2 O15 84(3) . . ?
O2 Sn2 O16 81.9(16) . . ?
O2 Sn2 N2 88(2) . . ?
O2A Sn2 O6 82.2(14) . . ?
O2A Sn2 O16 85.8(13) . . ?
O2A Sn2 N2 84.9(18) . . ?
C47A Sn2 O6 90(2) . . ?
C47A Sn2 O16 87.5(18) . . ?
C47A Sn2 N2 97.5(13) . . ?
C47A Sn2 O2A 171(2) . . ?
Sn2 C47 H47A 109.5 . . ?
Sn2 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 Sn2 110.8(17) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C49 C48 C47 110.8(17) . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C48 C49 H49A 109.7 . . ?
C48 C49 H49B 109.7 . . ?
C48 C49 C50 109.7(18) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.7 . . ?
C50 C49 H49B 109.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O7 Sn3 O8 71.8(7) . . ?
O7 Sn3 O14 140.3(7) . . ?
O7 Sn3 N4 137.0(7) . . ?
O8 Sn3 O14 69.5(7) . . ?
O8 Sn3 N4 146.4(8) . . ?
O14 Sn3 N4 78.3(8) . . ?
O15 Sn3 O7 66.3(6) . . ?
O15 Sn3 O8 137.2(7) . . ?
O15 Sn3 O14 148.1(7) . . ?
O15 Sn3 N4 71.4(7) . . ?
C51 Sn3 O7 100.5(10) . . ?
C51 Sn3 O8 93.9(13) . . ?
C51 Sn3 O14 90.6(11) . . ?
C51 Sn3 O15 102.2(13) . . ?
C51 Sn3 N4 95.7(12) . . ?
C51 Sn3 O9A 171.1(16) . . ?
O9 Sn3 O7 85(3) . . ?
O9 Sn3 O8 86(2) . . ?
O9 Sn3 O14 84.5(19) . . ?
O9 Sn3 O15 81.2(12) . . ?
O9 Sn3 N4 82(3) . . ?
O9 Sn3 C51 175(3) . . ?
O9A Sn3 O7 86.2(19) . . ?
O9A Sn3 O8 82.6(14) . . ?
O9A Sn3 O14 80.6(14) . . ?
O9A Sn3 O15 85.8(10) . . ?
O9A Sn3 N4 83.1(19) . . ?
C12 O5 Sn1 114.0(17) . . ?
C12 O5 Sn1A 113.9(16) . . ?
Sn2 O6 Sn1A 105.8(8) . . ?
C13 O6 Sn2 129.5(17) . . ?
C13 O6 Sn1 118.5(18) . . ?
C13 O6 Sn1A 108.5(18) . . ?
Sn1 O6 Sn2 104.0(9) . . ?
Sn2 O7 Sn3 113.8(7) . . ?
C20 O7 Sn2 126.2(13) . . ?
C20 O7 Sn3 119.9(13) . . ?
C21 O8 Sn3 114.6(15) . . ?
C21 O8 Sn4 125.8(19) . . ?
C21 O8 Sn4A 126.9(18) . . ?
Sn4 O8 Sn3 107.6(10) . . ?
Sn4A O8 Sn3 111.9(10) . . ?
C33 O13 Sn4 114.3(19) . . ?
C33 O13 Sn4A 116.5(19) . . ?
C34 O14 Sn3 131.7(18) . . ?
C34 O14 Sn4 103.8(19) . . ?
C34 O14 Sn4A 111.4(18) . . ?
Sn4 O14 Sn3 107.2(10) . . ?
Sn4A O14 Sn3 104.2(9) . . ?
Sn3 O15 Sn2 113.0(7) . . ?
C41 O15 Sn2 121.1(14) . . ?
C41 O15 Sn3 125.6(15) . . ?
C42 O16 Sn2 119.9(16) . . ?
C42 O16 Sn1 131.5(18) . . ?
C42 O16 Sn1A 126.4(19) . . ?
Sn1 O16 Sn2 107.9(9) . . ?
Sn1A O16 Sn2 107.9(9) . . ?
C18 N2 Sn2 130.5(19) . . ?
C18 N2 C19 119(2) . . ?
C19 N2 Sn2 110.1(14) . . ?
C39 N4 Sn3 132(2) . . ?
C39 N4 C40 118(3) . . ?
C40 N4 Sn3 109.4(17) . . ?
O5 C12 C13 116(3) . . ?
C17 C12 O5 125(3) . . ?
C17 C12 C13 119(3) . . ?
O6 C13 C12 116(3) . . ?
O6 C13 C14 126(3) . . ?
C14 C13 C12 118(3) . . ?
C13 C14 C18 121(3) . . ?
C15 C14 C13 120(3) . . ?
C15 C14 C18 119(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119(3) . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C16 123(3) . . ?
C12 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
N2 C18 C14 128(3) . . ?
N2 C18 H18 115.9 . . ?
C14 C18 H18 115.9 . . ?
N2 C19 H19A 110.0 . . ?
N2 C19 H19B 110.0 . . ?
N2 C19 C20 109(2) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
O7 C20 C19 105.4(19) . . ?
O7 C20 H20 109.0 . . ?
C19 C20 H20 109.0 . . ?
C21 C20 O7 107(2) . . ?
C21 C20 C19 117(3) . . ?
C21 C20 H20 109.0 . . ?
O8 C21 H21A 109.4 . . ?
O8 C21 H21B 109.4 . . ?
C20 C21 O8 111(2) . . ?
C20 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
O13 C33 C34 118(3) . . ?
O13 C33 C38 123(3) . . ?
C34 C33 C38 119(3) . . ?
O14 C34 C35 124(3) . . ?
C33 C34 O14 117(3) . . ?
C33 C34 C35 119(3) . . ?
C34 C35 C39 124(3) . . ?
C36 C35 C34 117(3) . . ?
C36 C35 C39 119(3) . . ?
C35 C36 H36 117.5 . . ?
C35 C36 C37 125(4) . . ?
C37 C36 H36 117.5 . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 119(3) . . ?
C38 C37 H37 120.7 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121(3) . . ?
C37 C38 H38 119.5 . . ?
N4 C39 C35 124(3) . . ?
N4 C39 H39 118.0 . . ?
C35 C39 H39 118.0 . . ?
N4 C40 H40A 108.8 . . ?
N4 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 N4 114(3) . . ?
C41 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
O15 C41 C40 111(2) . . ?
O15 C41 H41 99.7 . . ?
O15 C41 C42 115(2) . . ?
C40 C41 H41 99.7 . . ?
C42 C41 C40 126(3) . . ?
C42 C41 H41 99.7 . . ?
O16 C42 C41 110(3) . . ?
O16 C42 H42A 109.7 . . ?
O16 C42 H42B 109.7 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
Sn3 C51 H51C 106.6 . . ?
Sn3 C51 H51D 106.6 . . ?
Sn3 C51 H51A 108.3 . . ?
Sn3 C51 H51B 108.3 . . ?
H51C C51 H51D 106.6 . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 Sn3 123(2) . . ?
C52 C51 H51C 106.6 . . ?
C52 C51 H51D 106.6 . . ?
C52A C51 Sn3 116(3) . . ?
C52A C51 H51A 108.3 . . ?
C52A C51 H51B 108.3 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C51 C52 C53 111.5(18) . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C52 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
C52 C53 C54 108.4(19) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O5 Sn1 Cl1 102.3(9) . . ?
O5 Sn1 O1 79.9(13) . . ?
O6 Sn1 O5 74.5(8) . . ?
O6 Sn1 Cl1 95.2(10) . . ?
O6 Sn1 O1 73.1(11) . . ?
O16 Sn1 O5 144.4(9) . . ?
O16 Sn1 O6 77.4(8) . . ?
O16 Sn1 Cl1 101.6(10) . . ?
O16 Sn1 O1 71.2(12) . . ?
O16 Sn1 C43 95.9(15) . . ?
O1 Sn1 Cl1 167.2(9) . . ?
C43 Sn1 O5 105.1(16) . . ?
C43 Sn1 O6 163.6(18) . . ?
C43 Sn1 Cl1 100.9(16) . . ?
C43 Sn1 O1 90.6(16) . . ?
C1 O1 Sn1 137(2) . . ?
C1 O2 Sn2 133(2) . . ?
C4 O4 C5 110.1(18) . . ?
C2 N1 H1 116.7 . . ?
C4 N1 H1 116.7 . . ?
C4 N1 C2 126.7(19) . . ?
O1 C1 O2 122(2) . . ?
O1 C1 C2 125(2) . . ?
O2 C1 C2 113(2) . . ?
N1 C2 C1 114.7(19) . . ?
N1 C2 H2 106.4 . . ?
N1 C2 C3 110.3(16) . . ?
C1 C2 H2 106.4 . . ?
C1 C2 C3 112.0(19) . . ?
C3 C2 H2 106.4 . . ?
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 . . ?
O3 C4 O4 119(2) . . ?
O3 C4 N1 120.2(16) . . ?
O4 C4 N1 121.2(19) . . ?
O4 C5 H5A 109.1 . . ?
O4 C5 H5B 109.1 . . ?
O4 C5 C6 112.7(16) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C7 C6 C5 119.6(9) . . ?
C11 C6 C5 120.4(9) . . ?
C11 C6 C7 119.9(8) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(9) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(9) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(9) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(9) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 C10 120.1(9) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
Sn1 C43 H43A 105.4 . . ?
Sn1 C43 H43B 105.4 . . ?
H43A C43 H43B 106.0 . . ?
C44 C43 Sn1 128(3) . . ?
C44 C43 H43A 105.4 . . ?
C44 C43 H43B 105.4 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
C43 C44 C45 108.8(18) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
C44 C45 H45A 110.0 . . ?
C44 C45 H45B 110.0 . . ?
C44 C45 C46 108.3(18) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O8 Sn4 O14 71.8(9) . . ?
O8 Sn4 Cl2 87.9(13) . . ?
O8 Sn4 O10 84.4(13) . . ?
O8 Sn4 C55 105.4(16) . . ?
O13 Sn4 O8 151.7(13) . . ?
O13 Sn4 O14 79.9(11) . . ?
O13 Sn4 Cl2 91.3(15) . . ?
O13 Sn4 O10 90.7(16) . . ?
O13 Sn4 C55 102.6(17) . . ?
O14 Sn4 Cl2 89.2(11) . . ?
O14 Sn4 O10 78.8(12) . . ?
O14 Sn4 C55 170.5(16) . . ?
O10 Sn4 Cl2 167.2(10) . . ?
C55 Sn4 Cl2 99.9(15) . . ?
C55 Sn4 O10 92.0(16) . . ?
C22 O9 Sn3 136(3) . . ?
C22 O10 Sn4 130(2) . . ?
C25 O12 C26 109.0(17) . . ?
C23 N3 H3 127.9 . . ?
C25 N3 H3 127.9 . . ?
C25 N3 C23 104(3) . . ?
O9 C22 O10 128(3) . . ?
O9 C22 C23 111(3) . . ?
O10 C22 C23 121(3) . . ?
N3 C23 H23 113.2 . . ?
N3 C23 C24 97(3) . . ?
C22 C23 N3 113(3) . . ?
C22 C23 H23 113.2 . . ?
C22 C23 C24 106(3) . . ?
C24 C23 H23 113.2 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C25 O12 116(3) . . ?
O11 C25 N3 131(3) . . ?
O12 C25 N3 113.5(18) . . ?
O12 C26 H26A 109.7 . . ?
O12 C26 H26B 109.7 . . ?
O12 C26 C27 109.7(17) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C28 C27 C26 119.7(9) . . ?
C32 C27 C26 120.2(10) . . ?
C32 C27 C28 120.1(9) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(9) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(9) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(9) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(9) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 120.2(9) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
Sn4 C55 H55A 110.5 . . ?
Sn4 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
C56 C55 Sn4 106(2) . . ?
C56 C55 H55A 110.5 . . ?
C56 C55 H55B 110.5 . . ?
C55 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 C55 110.2(19) . . ?
C57 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
C56 C57 H57A 109.9 . . ?
C56 C57 H57B 109.9 . . ?
C56 C57 C58 108.8(19) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O5 Sn1A O6 76.2(8) . . ?
O5 Sn1A O16 147.9(9) . . ?
O5 Sn1A Cl1A 89.5(8) . . ?
O5 Sn1A O1A 93.2(11) . . ?
O5 Sn1A C43A 107.9(14) . . ?
O6 Sn1A Cl1A 87.3(7) . . ?
O6 Sn1A O1A 80.5(9) . . ?
O16 Sn1A O6 71.7(7) . . ?
O16 Sn1A Cl1A 87.0(7) . . ?
O16 Sn1A O1A 83.7(10) . . ?
O1A Sn1A Cl1A 166.5(7) . . ?
C43A Sn1A O6 170.9(14) . . ?
C43A Sn1A O16 104.1(13) . . ?
C43A Sn1A Cl1A 100.7(16) . . ?
C43A Sn1A O1A 91.1(16) . . ?
C1A O1A Sn1A 136(2) . . ?
C1A O2A Sn2 138(2) . . ?
C4A O4A C5A 112(2) . . ?
C2A N1A H1A 117.3 . . ?
C4A N1A H1A 117.3 . . ?
C4A N1A C2A 125.5(17) . . ?
O1A C1A C2A 121(3) . . ?
O2A C1A O1A 120(3) . . ?
O2A C1A C2A 112(2) . . ?
N1A C2A C1A 113(2) . . ?
N1A C2A H2A 108.5 . . ?
N1A C2A C3A 108.7(17) . . ?
C1A C2A H2A 108.5 . . ?
C1A C2A C3A 110(2) . . ?
C3A C2A H2A 108.5 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
O3A C4A O4A 119(3) . . ?
O3A C4A N1A 119(2) . . ?
O4A C4A N1A 121(2) . . ?
O4A C5A H5AA 108.7 . . ?
O4A C5A H5AB 108.7 . . ?
O4A C5A C6A 114.3(18) . . ?
H5AA C5A H5AB 107.6 . . ?
C6A C5A H5AA 108.7 . . ?
C6A C5A H5AB 108.7 . . ?
C7A C6A C5A 119.7(12) . . ?
C11A C6A C5A 120.6(12) . . ?
C11A C6A C7A 119.8(10) . . ?
C6A C7A H7A 120.0 . . ?
C8A C7A C6A 119.9(10) . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 119.9 . . ?
C7A C8A C9A 120.3(10) . . ?
C9A C8A H8A 119.9 . . ?
C8A C9A H9A 120.1 . . ?
C8A C9A C10A 119.8(10) . . ?
C10A C9A H9A 120.1 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A C9A 119.9(10) . . ?
C11A C10A H10A 120.0 . . ?
C6A C11A H11A 119.8 . . ?
C10A C11A C6A 120.3(10) . . ?
C10A C11A H11A 119.8 . . ?
Sn1A C43A H43C 105.3 . . ?
Sn1A C43A H43D 105.3 . . ?
H43C C43A H43D 106.0 . . ?
C44A C43A Sn1A 128(3) . . ?
C44A C43A H43C 105.3 . . ?
C44A C43A H43D 105.3 . . ?
C43A C44A H44C 110.0 . . ?
C43A C44A H44D 110.0 . . ?
C43A C44A C45A 109(2) . . ?
H44C C44A H44D 108.3 . . ?
C45A C44A H44C 110.0 . . ?
C45A C44A H44D 110.0 . . ?
C44A C45A H45C 110.1 . . ?
C44A C45A H45D 110.1 . . ?
C44A C45A C46A 108(2) . . ?
H45C C45A H45D 108.4 . . ?
C46A C45A H45C 110.1 . . ?
C46A C45A H45D 110.1 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46E 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
O8 Sn4A O13 145.7(10) . . ?
O8 Sn4A O14 73.8(8) . . ?
O8 Sn4A Cl2A 93.6(9) . . ?
O8 Sn4A O10A 79.4(11) . . ?
O8 Sn4A C55A 100.7(12) . . ?
O13 Sn4A O14 74.4(9) . . ?
O13 Sn4A Cl2A 98.7(10) . . ?
O13 Sn4A O10A 81.6(12) . . ?
O13 Sn4A C55A 108.3(14) . . ?
O14 Sn4A Cl2A 89.9(9) . . ?
O14 Sn4A O10A 77.2(10) . . ?
O10A Sn4A Cl2A 166.6(8) . . ?
C55A Sn4A O14 168.8(14) . . ?
C55A Sn4A Cl2A 100.2(15) . . ?
C55A Sn4A O10A 92.3(15) . . ?
C22A O9A Sn3 133(2) . . ?
C22A O10A Sn4A 130(2) . . ?
C25A O12A C26A 110(2) . . ?
C23A N3A H3AD 127.7 . . ?
C25A N3A H3AD 127.7 . . ?
C25A N3A C23A 105(3) . . ?
O9A C22A O10A 128(3) . . ?
O9A C22A C23A 111(3) . . ?
O10A C22A C23A 120(3) . . ?
N3A C23A C22A 112(3) . . ?
N3A C23A H23A 113.6 . . ?
N3A C23A C24A 97(3) . . ?
C22A C23A H23A 113.6 . . ?
C22A C23A C24A 105(3) . . ?
C24A C23A H23A 113.6 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O11A C25A O12A 116(3) . . ?
O11A C25A N3A 131(3) . . ?
O12A C25A N3A 113(2) . . ?
O12A C26A H26C 109.7 . . ?
O12A C26A H26D 109.7 . . ?
O12A C26A C27A 109.6(19) . . ?
H26C C26A H26D 108.2 . . ?
C27A C26A H26C 109.7 . . ?
C27A C26A H26D 109.7 . . ?
C28A C27A C26A 119.4(11) . . ?
C32A C27A C26A 120.5(11) . . ?
C32A C27A C28A 120.1(10) . . ?
C27A C28A H28A 120.3 . . ?
C29A C28A C27A 119.4(10) . . ?
C29A C28A H28A 120.3 . . ?
C28A C29A H29A 119.8 . . ?
C30A C29A C28A 120.3(10) . . ?
C30A C29A H29A 119.8 . . ?
C29A C30A H30A 119.9 . . ?
C29A C30A C31A 120.2(10) . . ?
C31A C30A H30A 119.9 . . ?
C30A C31A H31A 120.3 . . ?
C30A C31A C32A 119.5(10) . . ?
C32A C31A H31A 120.3 . . ?
C27A C32A C31A 120.4(10) . . ?
C27A C32A H32A 119.8 . . ?
C31A C32A H32A 119.8 . . ?
Sn4A C55A H55C 110.5 . . ?
Sn4A C55A H55D 110.5 . . ?
H55C C55A H55D 108.7 . . ?
C56A C55A Sn4A 106(2) . . ?
C56A C55A H55C 110.5 . . ?
C56A C55A H55D 110.5 . . ?
C55A C56A H56C 109.5 . . ?
C55A C56A H56D 109.5 . . ?
H56C C56A H56D 108.1 . . ?
C57A C56A C55A 111(2) . . ?
C57A C56A H56C 109.5 . . ?
C57A C56A H56D 109.5 . . ?
C56A C57A H57C 109.9 . . ?
C56A C57A H57D 109.9 . . ?
C56A C57A C58A 109(2) . . ?
H57C C57A H57D 108.3 . . ?
C58A C57A H57C 109.9 . . ?
C58A C57A H57D 109.9 . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Sn2 C47A H47C 109.5 . . ?
Sn2 C47A H47D 109.5 . . ?
H47C C47A H47D 108.1 . . ?
C48A C47A Sn2 110.6(19) . . ?
C48A C47A H47C 109.5 . . ?
C48A C47A H47D 109.5 . . ?
C47A C48A H48C 109.5 . . ?
C47A C48A H48D 109.5 . . ?
H48C C48A H48D 108.0 . . ?
C49A C48A C47A 111(2) . . ?
C49A C48A H48C 109.5 . . ?
C49A C48A H48D 109.5 . . ?
C48A C49A H49C 109.7 . . ?
C48A C49A H49D 109.7 . . ?
C48A C49A C50A 110(2) . . ?
H49C C49A H49D 108.2 . . ?
C50A C49A H49C 109.7 . . ?
C50A C49A H49D 109.7 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C51 C52A H52C 109.2 . . ?
C51 C52A H52D 109.2 . . ?
C51 C52A C53A 112(2) . . ?
H52C C52A H52D 107.9 . . ?
C53A C52A H52C 109.2 . . ?
C53A C52A H52D 109.2 . . ?
C52A C53A H53C 110.0 . . ?
C52A C53A H53D 110.0 . . ?
C52A C53A C54A 108(2) . . ?
H53C C53A H53D 108.4 . . ?
C54A C53A H53C 110.0 . . ?
C54A C53A H53D 110.0 . . ?
C53A C54A H54D 107.5 . . ?
C53A C54A H54E 108.8 . . ?
C53A C54A H54F 112.1 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 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
Sn2 C47 C48 C49 -176(3) . . . . ?
Sn2 O6 C13 C12 -150(2) . . . . ?
Sn2 O6 C13 C14 30(4) . . . . ?
Sn2 O7 C20 C19 -22(3) . . . . ?
Sn2 O7 C20 C21 -147(2) . . . . ?
Sn2 O15 C41 C40 -174(2) . . . . ?
Sn2 O15 C41 C42 -24(4) . . . . ?
Sn2 O16 C42 C41 -9(4) . . . . ?
Sn2 N2 C18 C14 -10(4) . . . . ?
Sn2 N2 C19 C20 -44(2) . . . . ?
Sn2 O2 C1 O1 -11(6) . . . . ?
Sn2 O2 C1 C2 169(6) . . . . ?
Sn2 O2A C1A O1A -13(9) . . . . ?
Sn2 O2A C1A C2A -164(5) . . . . ?
Sn2 C47A C48A C49A 159(5) . . . . ?
C47 C48 C49 C50 -164(5) . . . . ?
Sn3 O7 C20 C19 160.7(17) . . . . ?
Sn3 O7 C20 C21 35(3) . . . . ?
Sn3 O8 C21 C20 33(3) . . . . ?
Sn3 O14 C34 C33 151(2) . . . . ?
Sn3 O14 C34 C35 -29(5) . . . . ?
Sn3 O15 C41 C40 14(4) . . . . ?
Sn3 O15 C41 C42 164(2) . . . . ?
Sn3 N4 C39 C35 0(5) . . . . ?
Sn3 N4 C40 C41 33(4) . . . . ?
Sn3 C51 C52 C53 177(5) . . . . ?
Sn3 C51 C52A C53A 149(4) . . . . ?
Sn3 O9 C22 O10 -6(8) . . . . ?
Sn3 O9 C22 C23 174(8) . . . . ?
Sn3 O9A C22A O10A -8(5) . . . . ?
Sn3 O9A C22A C23A 172(5) . . . . ?
O5 C12 C13 O6 -1(4) . . . . ?
O5 C12 C13 C14 179(3) . . . . ?
O5 C12 C17 C16 -173(3) . . . . ?
O6 C13 C14 C15 174(3) . . . . ?
O6 C13 C14 C18 -7(4) . . . . ?
O7 C20 C21 O8 -42(3) . . . . ?
O13 C33 C34 O14 -8(5) . . . . ?
O13 C33 C34 C35 172(3) . . . . ?
O13 C33 C38 C37 -175(4) . . . . ?
O14 C34 C35 C36 -179(3) . . . . ?
O14 C34 C35 C39 5(5) . . . . ?
O15 C41 C42 O16 20(5) . . . . ?
N2 C19 C20 O7 41(3) . . . . ?
N2 C19 C20 C21 160(2) . . . . ?
N4 C40 C41 O15 -31(4) . . . . ?
N4 C40 C41 C42 -177(3) . . . . ?
C12 C13 C14 C15 -7(4) . . . . ?
C12 C13 C14 C18 172(3) . . . . ?
C13 C12 C17 C16 6(5) . . . . ?
C13 C14 C15 C16 7(4) . . . . ?
C13 C14 C18 N2 -2(4) . . . . ?
C14 C15 C16 C17 -1(5) . . . . ?
C15 C14 C18 N2 176(3) . . . . ?
C15 C16 C17 C12 -6(5) . . . . ?
C17 C12 C13 O6 180(3) . . . . ?
C17 C12 C13 C14 0(5) . . . . ?
C18 N2 C19 C20 129(3) . . . . ?
C18 C14 C15 C16 -172(3) . . . . ?
C19 N2 C18 C14 179(3) . . . . ?
C19 C20 C21 O8 -160(2) . . . . ?
C33 O13 Sn4 O8 21(4) . . . . ?
C33 O13 Sn4 O14 20(3) . . . . ?
C33 O13 Sn4 Cl2 109(3) . . . . ?
C33 O13 Sn4 O10 -58(3) . . . . ?
C33 O13 Sn4 C55 -150(3) . . . . ?
C33 C34 C35 C36 0(5) . . . . ?
C33 C34 C35 C39 -176(3) . . . . ?
C34 C33 C38 C37 -4(6) . . . . ?
C34 C35 C36 C37 3(6) . . . . ?
C34 C35 C39 N4 10(5) . . . . ?
C35 C36 C37 C38 -7(6) . . . . ?
C36 C35 C39 N4 -166(3) . . . . ?
C36 C37 C38 C33 7(6) . . . . ?
C38 C33 C34 O14 179(3) . . . . ?
C38 C33 C34 C35 0(5) . . . . ?
C39 N4 C40 C41 -143(3) . . . . ?
C39 C35 C36 C37 180(4) . . . . ?
C40 N4 C39 C35 175(3) . . . . ?
C40 C41 C42 O16 165(3) . . . . ?
C51 C52 C53 C54 32(9) . . . . ?
C51 C52A C53A C54A 88(6) . . . . ?
Sn1 O5 C12 C13 7(3) . . . . ?
Sn1 O5 C12 C17 -174(3) . . . . ?
Sn1 O6 C13 C12 -6(3) . . . . ?
Sn1 O6 C13 C14 173(2) . . . . ?
Sn1 O16 C42 C41 -179(2) . . . . ?
Sn1 O1 C1 O2 5(3) . . . . ?
Sn1 O1 C1 C2 -175(3) . . . . ?
Sn1 C43 C44 C45 -176(5) . . . . ?
O1 C1 C2 N1 -48(4) . . . . ?
O1 C1 C2 C3 78(4) . . . . ?
O2 C1 C2 N1 132(4) . . . . ?
O2 C1 C2 C3 -102(4) . . . . ?
O4 C5 C6 C7 8(4) . . . . ?
O4 C5 C6 C11 -172(4) . . . . ?
C2 N1 C4 O3 -20(4) . . . . ?
C2 N1 C4 O4 160(4) . . . . ?
C4 O4 C5 C6 -154(3) . . . . ?
C4 N1 C2 C1 -67(5) . . . . ?
C4 N1 C2 C3 165(4) . . . . ?
C5 O4 C4 O3 70(4) . . . . ?
C5 O4 C4 N1 -110(4) . . . . ?
C5 C6 C7 C8 -180.0(4) . . . . ?
C5 C6 C11 C10 180.0(5) . . . . ?
C6 C7 C8 C9 -0.1(9) . . . . ?
C7 C6 C11 C10 -0.1(9) . . . . ?
C7 C8 C9 C10 0.1(11) . . . . ?
C8 C9 C10 C11 -0.1(12) . . . . ?
C9 C10 C11 C6 0.1(12) . . . . ?
C11 C6 C7 C8 0.0(5) . . . . ?
C43 C44 C45 C46 -155(6) . . . . ?
Sn4 O8 C21 C20 171(2) . . . . ?
Sn4 O13 C33 C34 -14(4) . . . . ?
Sn4 O13 C33 C38 158(3) . . . . ?
Sn4 O14 C34 C33 23(3) . . . . ?
Sn4 O14 C34 C35 -158(3) . . . . ?
Sn4 O10 C22 O9 -1(3) . . . . ?
Sn4 O10 C22 C23 179(3) . . . . ?
Sn4 C55 C56 C57 -179(5) . . . . ?
O9 C22 C23 N3 153(5) . . . . ?
O9 C22 C23 C24 -102(4) . . . . ?
O10 C22 C23 N3 -27(5) . . . . ?
O10 C22 C23 C24 78(4) . . . . ?
O12 C26 C27 C28 144(5) . . . . ?
O12 C26 C27 C32 -36(5) . . . . ?
C23 N3 C25 O11 1(4) . . . . ?
C23 N3 C25 O12 -179(4) . . . . ?
C25 O12 C26 C27 -154(3) . . . . ?
C25 N3 C23 C22 -72(4) . . . . ?
C25 N3 C23 C24 177(4) . . . . ?
C26 O12 C25 O11 144(4) . . . . ?
C26 O12 C25 N3 -36(4) . . . . ?
C26 C27 C28 C29 -179.9(8) . . . . ?
C26 C27 C32 C31 -179.9(11) . . . . ?
C27 C28 C29 C30 -0.2(17) . . . . ?
C28 C27 C32 C31 0.2(17) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C30 C31 C32 C27 0(2) . . . . ?
C32 C27 C28 C29 -0.1(11) . . . . ?
C55 C56 C57 C58 145(7) . . . . ?
Sn1A O5 C12 C13 25(3) . . . . ?
Sn1A O5 C12 C17 -157(3) . . . . ?
Sn1A O6 C13 C12 -19(3) . . . . ?
Sn1A O6 C13 C14 160(2) . . . . ?
Sn1A O16 C42 C41 -159(2) . . . . ?
Sn1A O1A C1A O2A 11(7) . . . . ?
Sn1A O1A C1A C2A 159(3) . . . . ?
Sn1A C43A C44A C45A 129(4) . . . . ?
O1A C1A C2A N1A -69(4) . . . . ?
O1A C1A C2A C3A 52(4) . . . . ?
O2A C1A C2A N1A 82(4) . . . . ?
O2A C1A C2A C3A -157(4) . . . . ?
O4A C5A C6A C7A -128(3) . . . . ?
O4A C5A C6A C11A 52(3) . . . . ?
C2A N1A C4A O3A -176(4) . . . . ?
C2A N1A C4A O4A 4(4) . . . . ?
C4A O4A C5A C6A 78(3) . . . . ?
C4A N1A C2A C1A 111(3) . . . . ?
C4A N1A C2A C3A -11(4) . . . . ?
C5A O4A C4A O3A 11(3) . . . . ?
C5A O4A C4A N1A -169(3) . . . . ?
C5A C6A C7A C8A -180.0(4) . . . . ?
C5A C6A C11A C10A -180.0(5) . . . . ?
C6A C7A C8A C9A 0.0(9) . . . . ?
C7A C6A C11A C10A 0.1(9) . . . . ?
C7A C8A C9A C10A 0.0(11) . . . . ?
C8A C9A C10A C11A 0.0(12) . . . . ?
C9A C10A C11A C6A -0.1(11) . . . . ?
C11A C6A C7A C8A 0.0(5) . . . . ?
C43A C44A C45A C46A -24(7) . . . . ?
Sn4A O8 C21 C20 -178(2) . . . . ?
Sn4A O13 C33 C34 -5(4) . . . . ?
Sn4A O13 C33 C38 167(3) . . . . ?
Sn4A O14 C34 C33 17(4) . . . . ?
Sn4A O14 C34 C35 -164(3) . . . . ?
Sn4A O10A C22A O9A 8(3) . . . . ?
Sn4A O10A C22A C23A -172(3) . . . . ?
Sn4A C55A C56A C57A -177(3) . . . . ?
O9A C22A C23A N3A 165(4) . . . . ?
O9A C22A C23A C24A -90(3) . . . . ?
O10A C22A C23A N3A -15(4) . . . . ?
O10A C22A C23A C24A 90(3) . . . . ?
O12A C26A C27A C28A -17(3) . . . . ?
O12A C26A C27A C32A 163(3) . . . . ?
C23A N3A C25A O11A 17(3) . . . . ?
C23A N3A C25A O12A -163(3) . . . . ?
C25A O12A C26A C27A 104(2) . . . . ?
C25A N3A C23A C22A -78(3) . . . . ?
C25A N3A C23A C24A 173(3) . . . . ?
C26A O12A C25A O11A 27(3) . . . . ?
C26A O12A C25A N3A -153(3) . . . . ?
C26A C27A C28A C29A -180.0(3) . . . . ?
C26A C27A C32A C31A 180.0(3) . . . . ?
C27A C28A C29A C30A 0.0(5) . . . . ?
C28A C27A C32A C31A 0.0(4) . . . . ?
C28A C29A C30A C31A -0.1(6) . . . . ?
C29A C30A C31A C32A 0.1(5) . . . . ?
C30A C31A C32A C27A 0.0(5) . . . . ?
C32A C27A C28A C29A 0.0(3) . . . . ?
C55A C56A C57A C58A -138(5) . . . . ?
C47A C48A C49A C50A 175(6) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.321
_oxdiff_exptl_absorpt_empirical_full_min 0.455
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84266
2 0.15734

# start Validation Reply Form
_vrf_PLAT090_L-Sn4-Cbz           
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.79 Note
RESPONSE: Due to highly disorder, which increasing a large number of
 parameters.
;
_vrf_PLAT342_L-Sn4-Cbz           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04278 Ang.
RESPONSE: Due to highly disorder in the crystal structure.
;
_vrf_PLAT971_L-Sn4-Cbz           
;
PROBLEM: Check Calcd Resid. Dens.  0.90Ang From Sn2             2.66 eA-3
RESPONSE: Sn is heavy element and this alert is often found for molecules
 of this type.
;
