# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_exp_11749
_database_code_depnum_ccdc_archive 'CCDC 2123928'
loop_
_audit_author_name
_audit_author_address
'Qiang Guo'
;Liaocheng University
China
;
_audit_update_record             
;
2022-01-03 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-12-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         C72H92F4N12O14Sn4,4(CH2Cl2)
_chemical_formula_sum            'C76 H100 Cl8 F4 N12 O14 Sn4'
_chemical_formula_weight         2240.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9692(5)
_cell_length_b                   13.1322(5)
_cell_length_c                   14.7059(6)
_cell_angle_alpha                98.280(3)
_cell_angle_beta                 98.239(3)
_cell_angle_gamma                99.066(3)
_cell_volume                     2226.01(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7316
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.0080
_cell_measurement_theta_min      3.7780
_shelx_estimated_absorpt_T_max   0.456
_shelx_estimated_absorpt_T_min   0.193
_exptl_absorpt_coefficient_mu    11.660
_exptl_absorpt_correction_T_max  0.393
_exptl_absorpt_correction_T_min  0.268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14070
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.249
_diffrn_reflns_theta_max         67.249
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      133(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00 -39.00   1.00    4.00    --    0.00 178.00 150.00   26
  2  ω     25.00  62.00   1.00    4.00    --    0.00  77.00  30.00   37
  3  ω     -3.00  26.00   1.00    4.00    --    0.00 -99.00-120.00   29
  4  ω    -29.00  13.00   1.00    4.00    --    0.00  77.00  30.00   42
  5  ω    -62.00 -35.00   1.00    4.00    --    0.00 178.00 -60.00   27
  6  ω      9.00  42.00   1.00    4.00    --    0.00 -99.00  90.00   33
  7  ω     29.00 105.00   1.00   20.00    --   54.63  77.00 150.00   76
  8  ω     25.00 108.00   1.00   20.00    --   54.63-125.00 120.00   83
  9  ω     -2.00  60.00   1.00   20.00    --   54.63 -57.00 -60.00   62
 10  ω     46.00  72.00   1.00   20.00    --   54.63 -57.00-150.00   26
 11  ω     53.00 113.00   1.00   20.00    --   54.63  57.00  30.00   60
 12  ω      6.00  76.00   1.00   20.00    --   54.63 -57.00-180.00   70
 13  ω      1.00  82.00   1.00   20.00    --   54.63   0.00-180.00   81
 14  ω     71.00 127.00   1.00   20.00    --  109.26 -37.00  30.00   56
 15  ω     37.00 128.00   1.00   20.00    --  109.26 -37.00 -30.00   91
 16  ω     58.00  84.00   1.00   20.00    --  109.26 178.00 -60.00   26
 17  ω     97.00 175.00   1.00   20.00    --  109.26  77.00  30.00   78
 18  ω     38.00 136.00   1.00   20.00    --  109.26 -91.00-120.00   98
 19  ω     46.00 130.00   1.00   20.00    --  109.26 -50.00-120.00   84
 20  ω     68.00 113.00   1.00   20.00    --  109.26-111.00-150.00   45
 21  ω     49.00 113.00   1.00   20.00    --  109.26-111.00  60.00   64
 22  ω     74.00 100.00   1.00   20.00    --  109.26 178.00-150.00   26
 23  ω     46.00 109.00   1.00   20.00    --  109.26 -37.00 120.00   63
 24  ω     38.00 168.00   1.00   20.00    --  109.26  12.00   0.00  130
 25  ω     85.00 110.00   1.00   20.00    --  109.26-111.00-180.00   25
 26  ω     47.00 138.00   1.00   20.00    --  109.26 -77.00  60.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0673736000
_diffrn_orient_matrix_UB_12      0.1071398000
_diffrn_orient_matrix_UB_13      -0.0089428000
_diffrn_orient_matrix_UB_21      0.0004957000
_diffrn_orient_matrix_UB_22      0.0400477000
_diffrn_orient_matrix_UB_23      0.1038326000
_diffrn_orient_matrix_UB_31      0.1138132000
_diffrn_orient_matrix_UB_32      -0.0381051000
_diffrn_orient_matrix_UB_33      0.0260467000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6544
_reflns_number_total             7943
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7943
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.036
_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)+(0.0519P)²+3.2920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3.a Riding coordinates:
 N3(H3A), N6(H6A)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C37(H37A,H37B), C38(H38A,H38B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C21(H21), C24(H24), C26(H26)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.52298(3) 0.89686(2) 0.43450(2) 0.02010(10) Uani 1 1 d . . . . .
Sn2 Sn 0.25390(3) 0.97374(2) 0.35532(2) 0.02112(10) Uani 1 1 d . . . . .
Cl1 Cl 0.57904(19) 0.50313(14) 0.20730(13) 0.0625(5) Uani 1 1 d . . . . .
Cl2 Cl 0.57497(16) 0.47623(19) 0.39820(13) 0.0666(6) Uani 1 1 d . . . . .
Cl3 Cl 0.06395(14) 0.34993(11) 0.73115(11) 0.0438(4) Uani 1 1 d . . . . .
Cl4 Cl 0.22527(13) 0.23335(13) 0.81743(12) 0.0483(4) Uani 1 1 d . . . . .
F1 F -0.1684(3) 0.7818(3) -0.0536(2) 0.0394(9) Uani 1 1 d . . . . .
F2 F -0.2562(3) 0.9912(3) 0.0664(2) 0.0461(10) Uani 1 1 d . . . . .
N1 N 0.2080(3) 0.5993(3) 0.0336(3) 0.0209(9) Uani 1 1 d . . . . .
N2 N -0.1394(4) 0.6148(3) -0.1807(3) 0.0236(9) Uani 1 1 d . . . . .
N3 N -0.2395(4) 0.5514(4) -0.3723(3) 0.0415(13) Uani 1 1 d . . . . .
H3A H -0.298126 0.526178 -0.418656 0.050 Uiso 1 1 d R U . . .
N4 N -0.0865(4) 1.2571(3) 0.3996(3) 0.0252(10) Uani 1 1 d . . . . .
N5 N -0.3777(4) 1.1472(3) 0.1173(3) 0.0282(10) Uani 1 1 d . . . . .
N6 N -0.5443(5) 1.2262(5) 0.0038(4) 0.0544(16) Uani 1 1 d . . . . .
H6A H -0.504771 1.290777 0.009409 0.065 Uiso 1 1 d R U . . .
O1 O 0.4506(3) 0.7134(3) 0.2601(3) 0.0376(10) Uani 1 1 d . . . . .
O2 O 0.3652(3) 0.8402(3) 0.3148(2) 0.0256(8) Uani 1 1 d . . . . .
O3 O 0.5913(3) 1.0044(3) 0.5548(2) 0.0210(7) Uani 1 1 d . U . . .
O4 O 0.1506(3) 0.8489(3) 0.2125(2) 0.0276(8) Uani 1 1 d . . . . .
O5 O 0.0787(3) 1.0218(3) 0.3093(3) 0.0340(10) Uani 1 1 d . . . . .
O6 O 0.2550(3) 1.1134(3) 0.4592(2) 0.0280(9) Uani 1 1 d . . . . .
O7 O 0.2177(3) 1.2454(3) 0.5547(3) 0.0356(10) Uani 1 1 d . . . . .
C1 C 0.3699(5) 0.7610(4) 0.2546(4) 0.0242(11) Uani 1 1 d . . . . .
C2 C 0.2725(5) 0.7266(4) 0.1743(3) 0.0239(11) Uani 1 1 d . . . . .
C3 C 0.2829(4) 0.6426(4) 0.1110(3) 0.0213(11) Uani 1 1 d . . . . .
H3 H 0.348013 0.613023 0.123101 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1124(4) 0.6448(4) 0.0096(3) 0.0184(10) Uani 1 1 d . . . . .
C5 C 0.0350(4) 0.6064(4) -0.0741(3) 0.0217(10) Uani 1 1 d . . . . .
H5 H 0.047149 0.548642 -0.113526 0.026 Uiso 1 1 calc R U . . .
C6 C -0.0592(4) 0.6524(4) -0.0995(3) 0.0216(10) Uani 1 1 d . . . . .
C7 C -0.0736(4) 0.7383(4) -0.0346(4) 0.0262(12) Uani 1 1 d . . . . .
C8 C -0.0002(4) 0.7773(4) 0.0451(4) 0.0263(12) Uani 1 1 d . . . . .
H8 H -0.012691 0.835440 0.083849 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0959(4) 0.7312(4) 0.0710(4) 0.0223(11) Uani 1 1 d . . . . .
C10 C 0.1734(4) 0.7752(4) 0.1590(3) 0.0197(10) Uani 1 1 d . . . . .
C11 C -0.1580(5) 0.6913(4) -0.2431(4) 0.0320(13) Uani 1 1 d . . . . .
H11A H -0.090495 0.707512 -0.271483 0.038 Uiso 1 1 calc R U . . .
H11B H -0.169694 0.755528 -0.207109 0.038 Uiso 1 1 calc R U . . .
C12 C -0.2611(5) 0.6482(5) -0.3182(4) 0.0344(13) Uani 1 1 d . . . . .
H12A H -0.329355 0.632914 -0.290459 0.041 Uiso 1 1 calc R U . . .
H12B H -0.272992 0.698956 -0.358759 0.041 Uiso 1 1 calc R U . . .
C13 C -0.2282(5) 0.4758(5) -0.3124(4) 0.0350(14) Uani 1 1 d . . . . .
H13A H -0.218658 0.410642 -0.348234 0.042 Uiso 1 1 calc R U . . .
H13B H -0.297230 0.462226 -0.285357 0.042 Uiso 1 1 calc R U . . .
C14 C -0.1257(4) 0.5154(4) -0.2356(4) 0.0273(12) Uani 1 1 d . . . . .
H14A H -0.118705 0.463763 -0.195200 0.033 Uiso 1 1 calc R U . . .
H14B H -0.056310 0.526441 -0.262523 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2286(4) 0.5079(4) -0.0303(4) 0.0249(11) Uani 1 1 d . . . . .
H15A H 0.238685 0.528890 -0.089672 0.030 Uiso 1 1 calc R U . . .
H15B H 0.161133 0.453179 -0.041493 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3324(5) 0.4637(5) 0.0065(4) 0.0369(14) Uani 1 1 d . . . . .
H16A H 0.400411 0.515932 0.013976 0.055 Uiso 1 1 calc R U . . .
H16B H 0.338840 0.403666 -0.036846 0.055 Uiso 1 1 calc R U . . .
H16C H 0.323754 0.443454 0.065630 0.055 Uiso 1 1 calc R U . . .
C17 C 0.1912(4) 1.1769(4) 0.4836(4) 0.0240(11) Uani 1 1 d . . . . .
C18 C 0.0767(4) 1.1715(4) 0.4223(3) 0.0232(11) Uani 1 1 d . . . . .
C19 C 0.0335(4) 1.0974(4) 0.3395(4) 0.0231(11) Uani 1 1 d . . . . .
C20 C -0.0731(4) 1.1116(4) 0.2851(4) 0.0226(11) Uani 1 1 d . . . . .
C21 C -0.1161(4) 1.0463(4) 0.1991(4) 0.0287(12) Uani 1 1 d . . . . .
H21 H -0.077453 0.993979 0.177614 0.034 Uiso 1 1 calc R U . . .
C22 C -0.2142(5) 1.0594(4) 0.1472(4) 0.0315(13) Uani 1 1 d . . . . .
C23 C -0.2763(4) 1.1389(4) 0.1741(4) 0.0266(12) Uani 1 1 d . . . . .
C24 C -0.2334(4) 1.2034(4) 0.2592(4) 0.0257(11) Uani 1 1 d . . . . .
H24 H -0.272106 1.256050 0.279706 0.031 Uiso 1 1 calc R U . . .
C25 C -0.1328(4) 1.1907(4) 0.3151(4) 0.0233(11) Uani 1 1 d . . . . .
C26 C 0.0139(4) 1.2463(4) 0.4475(4) 0.0241(11) Uani 1 1 d . . . . .
H26 H 0.043280 1.293535 0.502301 0.029 Uiso 1 1 calc R U . . .
C27 C -0.4462(5) 1.2180(5) 0.1578(5) 0.0395(15) Uani 1 1 d . . . . .
H27A H -0.405817 1.289621 0.165564 0.047 Uiso 1 1 calc R U . . .
H27B H -0.457896 1.202925 0.218734 0.047 Uiso 1 1 calc R U . . .
C28 C -0.5617(6) 1.2054(6) 0.0948(5) 0.0525(19) Uani 1 1 d . . . . .
H28A H -0.603726 1.134758 0.089450 0.063 Uiso 1 1 calc R U . . .
H28B H -0.606605 1.253616 0.121542 0.063 Uiso 1 1 calc R U . . .
C29 C -0.4811(5) 1.1521(5) -0.0385(4) 0.0419(15) Uani 1 1 d . . . . .
H29A H -0.471820 1.165393 -0.100404 0.050 Uiso 1 1 calc R U . . .
H29B H -0.523413 1.081513 -0.044284 0.050 Uiso 1 1 calc R U . . .
C30 C -0.3642(5) 1.1626(5) 0.0212(4) 0.0391(15) Uani 1 1 d . . . . .
H30A H -0.323337 1.110827 -0.005765 0.047 Uiso 1 1 calc R U . . .
H30B H -0.319630 1.231444 0.022874 0.047 Uiso 1 1 calc R U . . .
C31 C -0.1446(5) 1.3417(4) 0.4382(4) 0.0294(12) Uani 1 1 d . . . . .
H31A H -0.120401 1.358036 0.505322 0.035 Uiso 1 1 calc R U . . .
H31B H -0.226909 1.316496 0.425935 0.035 Uiso 1 1 calc R U . . .
C32 C -0.1192(5) 1.4392(4) 0.3979(4) 0.0332(13) Uani 1 1 d . . . . .
H32A H -0.037632 1.462424 0.406779 0.050 Uiso 1 1 calc R U . . .
H32B H -0.153717 1.492707 0.428656 0.050 Uiso 1 1 calc R U . . .
H32C H -0.149944 1.425194 0.332497 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6300(4) 0.9405(5) 0.3400(4) 0.0309(12) Uani 1 1 d . . . . .
H33A H 0.654794 0.879851 0.310603 0.046 Uiso 1 1 calc R U . . .
H33B H 0.695743 0.990687 0.372746 0.046 Uiso 1 1 calc R U . . .
H33C H 0.588434 0.971014 0.293379 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4788(5) 0.7623(4) 0.4939(4) 0.0302(12) Uani 1 1 d . . . . .
H34A H 0.465481 0.782876 0.556169 0.045 Uiso 1 1 calc R U . . .
H34B H 0.540489 0.723542 0.495551 0.045 Uiso 1 1 calc R U . . .
H34C H 0.410475 0.719379 0.456988 0.045 Uiso 1 1 calc R U . . .
C35 C 0.3146(5) 1.0546(4) 0.2541(4) 0.0317(13) Uani 1 1 d . . . . .
H35A H 0.346765 1.125793 0.281859 0.048 Uiso 1 1 calc R U . . .
H35B H 0.252216 1.053203 0.204691 0.048 Uiso 1 1 calc R U . . .
H35C H 0.372539 1.021709 0.229310 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1634(5) 0.8688(4) 0.4264(4) 0.0309(12) Uani 1 1 d . . . . .
H36A H 0.214685 0.855557 0.478056 0.046 Uiso 1 1 calc R U . . .
H36B H 0.131900 0.804192 0.384604 0.046 Uiso 1 1 calc R U . . .
H36C H 0.102287 0.898654 0.448998 0.046 Uiso 1 1 calc R U . . .
C37 C 0.6111(6) 0.5657(5) 0.3242(4) 0.0427(16) Uani 1 1 d . . . . .
H37A H 0.692372 0.595211 0.340195 0.051 Uiso 1 1 calc R U . . .
H37B H 0.568571 0.622423 0.332649 0.051 Uiso 1 1 calc R U . . .
C38 C 0.1060(5) 0.2265(4) 0.7305(4) 0.0323(13) Uani 1 1 d . . . . .
H38A H 0.042541 0.176015 0.740603 0.039 Uiso 1 1 calc R U . . .
H38B H 0.124979 0.202601 0.669985 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Sn1 3.2592(6) 2_676 ?
Sn1 O2 2.334(3) . ?
Sn1 O3 2.072(3) . ?
Sn1 O3 2.035(3) 2_676 ?
Sn1 C33 2.100(5) . ?
Sn1 C34 2.108(5) . ?
Sn2 O2 2.423(3) . ?
Sn2 O3 2.070(3) 2_676 ?
Sn2 O4 2.501(3) . ?
Sn2 O5 2.322(3) . ?
Sn2 O6 2.209(3) . ?
Sn2 C35 2.096(5) . ?
Sn2 C36 2.107(6) . ?
Cl1 C37 1.756(6) . ?
Cl2 C37 1.759(7) . ?
Cl3 C38 1.771(5) . ?
Cl4 C38 1.756(6) . ?
F1 C7 1.360(5) . ?
F2 C22 1.360(6) . ?
N1 C3 1.336(6) . ?
N1 C4 1.397(6) . ?
N1 C15 1.489(6) . ?
N2 C6 1.394(6) . ?
N2 C11 1.476(7) . ?
N2 C14 1.478(6) . ?
N3 C12 1.479(8) . ?
N3 C13 1.428(8) . ?
N4 C25 1.396(6) . ?
N4 C26 1.342(6) . ?
N4 C31 1.488(6) . ?
N5 C23 1.401(6) . ?
N5 C27 1.453(7) . ?
N5 C30 1.484(7) . ?
N6 C28 1.440(9) . ?
N6 C29 1.449(9) . ?
O1 C1 1.230(6) . ?
O2 C1 1.279(6) . ?
O4 C10 1.248(6) . ?
O5 C19 1.258(6) . ?
O6 C17 1.265(6) . ?
O7 C17 1.244(6) . ?
C1 C2 1.498(7) . ?
C2 C3 1.371(7) . ?
C2 C10 1.438(7) . ?
C4 C5 1.405(7) . ?
C4 C9 1.403(7) . ?
C5 C6 1.392(7) . ?
C6 C7 1.418(7) . ?
C7 C8 1.341(7) . ?
C8 C9 1.412(7) . ?
C9 C10 1.463(7) . ?
C11 C12 1.508(7) . ?
C13 C14 1.510(7) . ?
C15 C16 1.517(7) . ?
C17 C18 1.513(7) . ?
C18 C19 1.421(7) . ?
C18 C26 1.369(7) . ?
C19 C20 1.459(7) . ?
C20 C21 1.401(7) . ?
C20 C25 1.407(7) . ?
C21 C22 1.355(7) . ?
C22 C23 1.417(7) . ?
C23 C24 1.385(7) . ?
C24 C25 1.405(7) . ?
C27 C28 1.522(8) . ?
C29 C30 1.516(7) . ?
C31 C32 1.494(8) . ?

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
O2 Sn1 Sn1 108.01(8) . 2_676 ?
O3 Sn1 Sn1 37.88(9) 2_676 2_676 ?
O3 Sn1 Sn1 37.08(8) . 2_676 ?
O3 Sn1 O2 144.99(12) . . ?
O3 Sn1 O2 70.18(12) 2_676 . ?
O3 Sn1 O3 74.96(14) 2_676 . ?
O3 Sn1 C33 103.08(19) . . ?
O3 Sn1 C33 109.43(19) 2_676 . ?
O3 Sn1 C34 112.52(19) 2_676 . ?
O3 Sn1 C34 99.66(18) . . ?
C33 Sn1 Sn1 110.58(16) . 2_676 ?
C33 Sn1 O2 91.55(18) . . ?
C33 Sn1 C34 136.1(2) . . ?
C34 Sn1 Sn1 110.23(16) . 2_676 ?
C34 Sn1 O2 90.77(18) . . ?
O2 Sn2 O4 69.66(11) . . ?
O3 Sn2 O2 67.82(11) 2_676 . ?
O3 Sn2 O4 137.46(12) 2_676 . ?
O3 Sn2 O5 151.04(12) 2_676 . ?
O3 Sn2 O6 74.59(12) 2_676 . ?
O3 Sn2 C35 97.20(19) 2_676 . ?
O3 Sn2 C36 95.56(18) 2_676 . ?
O5 Sn2 O2 141.10(12) . . ?
O5 Sn2 O4 71.50(11) . . ?
O6 Sn2 O2 142.39(11) . . ?
O6 Sn2 O4 147.94(11) . . ?
O6 Sn2 O5 76.45(12) . . ?
C35 Sn2 O2 89.61(18) . . ?
C35 Sn2 O4 81.14(18) . . ?
C35 Sn2 O5 86.5(2) . . ?
C35 Sn2 O6 96.55(18) . . ?
C35 Sn2 C36 164.9(2) . . ?
C36 Sn2 O2 87.83(18) . . ?
C36 Sn2 O4 84.06(18) . . ?
C36 Sn2 O5 86.19(19) . . ?
C36 Sn2 O6 94.52(19) . . ?
C3 N1 C4 119.1(4) . . ?
C3 N1 C15 121.2(4) . . ?
C4 N1 C15 119.7(4) . . ?
C6 N2 C11 115.7(4) . . ?
C6 N2 C14 116.0(4) . . ?
C11 N2 C14 109.7(4) . . ?
C13 N3 C12 109.2(5) . . ?
C25 N4 C31 121.8(4) . . ?
C26 N4 C25 119.8(4) . . ?
C26 N4 C31 118.4(4) . . ?
C23 N5 C27 116.1(5) . . ?
C23 N5 C30 114.5(4) . . ?
C27 N5 C30 111.5(5) . . ?
C28 N6 C29 110.3(5) . . ?
Sn1 O2 Sn2 98.76(12) . . ?
C1 O2 Sn1 116.7(3) . . ?
C1 O2 Sn2 144.5(3) . . ?
Sn1 O3 Sn1 105.04(14) 2_676 . ?
Sn1 O3 Sn2 123.21(15) 2_676 2_676 ?
Sn2 O3 Sn1 131.54(16) 2_676 . ?
C10 O4 Sn2 136.1(3) . . ?
C19 O5 Sn2 132.6(3) . . ?
C17 O6 Sn2 141.1(3) . . ?
O1 C1 O2 122.8(5) . . ?
O1 C1 C2 119.5(4) . . ?
O2 C1 C2 117.7(4) . . ?
C3 C2 C1 115.3(4) . . ?
C3 C2 C10 119.3(4) . . ?
C10 C2 C1 125.4(4) . . ?
N1 C3 C2 125.9(4) . . ?
N1 C4 C5 121.3(4) . . ?
N1 C4 C9 118.3(4) . . ?
C9 C4 C5 120.4(4) . . ?
C6 C5 C4 121.8(4) . . ?
N2 C6 C7 120.8(4) . . ?
C5 C6 N2 123.4(4) . . ?
C5 C6 C7 115.8(4) . . ?
F1 C7 C6 118.0(4) . . ?
C8 C7 F1 118.5(5) . . ?
C8 C7 C6 123.5(5) . . ?
C7 C8 C9 120.9(5) . . ?
C4 C9 C8 117.6(4) . . ?
C4 C9 C10 123.1(4) . . ?
C8 C9 C10 119.3(4) . . ?
O4 C10 C2 126.1(4) . . ?
O4 C10 C9 119.8(4) . . ?
C2 C10 C9 114.1(4) . . ?
N2 C11 C12 110.6(5) . . ?
N3 C12 C11 108.0(5) . . ?
N3 C13 C14 110.1(5) . . ?
N2 C14 C13 110.0(4) . . ?
N1 C15 C16 113.9(4) . . ?
O6 C17 C18 118.7(4) . . ?
O7 C17 O6 123.8(5) . . ?
O7 C17 C18 117.5(4) . . ?
C19 C18 C17 124.3(4) . . ?
C26 C18 C17 116.9(5) . . ?
C26 C18 C19 118.7(5) . . ?
O5 C19 C18 126.2(5) . . ?
O5 C19 C20 117.8(4) . . ?
C18 C19 C20 116.0(4) . . ?
C21 C20 C19 119.2(4) . . ?
C21 C20 C25 118.7(5) . . ?
C25 C20 C19 122.1(5) . . ?
C22 C21 C20 119.9(5) . . ?
F2 C22 C23 118.7(5) . . ?
C21 C22 F2 118.0(5) . . ?
C21 C22 C23 123.3(5) . . ?
N5 C23 C22 120.1(5) . . ?
C24 C23 N5 123.2(5) . . ?
C24 C23 C22 116.7(5) . . ?
C23 C24 C25 121.3(5) . . ?
N4 C25 C20 117.8(4) . . ?
C24 C25 N4 122.0(4) . . ?
C24 C25 C20 120.1(5) . . ?
N4 C26 C18 125.5(5) . . ?
N5 C27 C28 110.0(5) . . ?
N6 C28 C27 109.7(6) . . ?
N6 C29 C30 109.8(5) . . ?
N5 C30 C29 110.0(5) . . ?
N4 C31 C32 112.9(5) . . ?
Cl2 C37 Cl1 110.4(3) . . ?
Cl4 C38 Cl3 111.2(3) . . ?

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 O2 C1 O1 2.7(7) . . . . ?
Sn1 O2 C1 C2 -176.9(4) . . . . ?
Sn2 O2 C1 O1 177.7(4) . . . . ?
Sn2 O2 C1 C2 -1.9(9) . . . . ?
Sn2 O4 C10 C2 10.5(9) . . . . ?
Sn2 O4 C10 C9 -169.0(4) . . . . ?
Sn2 O5 C19 C18 -8.1(9) . . . . ?
Sn2 O5 C19 C20 171.7(4) . . . . ?
Sn2 O6 C17 O7 173.1(4) . . . . ?
Sn2 O6 C17 C18 -8.1(9) . . . . ?
F1 C7 C8 C9 176.2(5) . . . . ?
F2 C22 C23 N5 -1.0(9) . . . . ?
F2 C22 C23 C24 176.9(5) . . . . ?
N1 C4 C5 C6 -178.7(5) . . . . ?
N1 C4 C9 C8 179.0(5) . . . . ?
N1 C4 C9 C10 -0.4(8) . . . . ?
N2 C6 C7 F1 0.8(8) . . . . ?
N2 C6 C7 C8 179.3(5) . . . . ?
N2 C11 C12 N3 -60.0(6) . . . . ?
N3 C13 C14 N2 59.2(6) . . . . ?
N5 C23 C24 C25 178.4(5) . . . . ?
N5 C27 C28 N6 -58.5(7) . . . . ?
N6 C29 C30 N5 56.8(7) . . . . ?
O1 C1 C2 C3 -0.8(8) . . . . ?
O1 C1 C2 C10 -179.7(5) . . . . ?
O2 C1 C2 C3 178.8(5) . . . . ?
O2 C1 C2 C10 -0.1(8) . . . . ?
O5 C19 C20 C21 -4.6(8) . . . . ?
O5 C19 C20 C25 177.1(5) . . . . ?
O6 C17 C18 C19 1.8(8) . . . . ?
O6 C17 C18 C26 -175.4(5) . . . . ?
O7 C17 C18 C19 -179.4(5) . . . . ?
O7 C17 C18 C26 3.4(8) . . . . ?
C1 C2 C3 N1 -178.9(5) . . . . ?
C1 C2 C10 O4 -4.4(9) . . . . ?
C1 C2 C10 C9 175.1(5) . . . . ?
C3 N1 C4 C5 175.9(5) . . . . ?
C3 N1 C4 C9 -3.4(7) . . . . ?
C3 N1 C15 C16 6.4(7) . . . . ?
C3 C2 C10 O4 176.8(5) . . . . ?
C3 C2 C10 C9 -3.7(7) . . . . ?
C4 N1 C3 C2 3.8(8) . . . . ?
C4 N1 C15 C16 -177.5(5) . . . . ?
C4 C5 C6 N2 -178.3(5) . . . . ?
C4 C5 C6 C7 -1.6(8) . . . . ?
C4 C9 C10 O4 -176.5(5) . . . . ?
C4 C9 C10 C2 3.9(7) . . . . ?
C5 C4 C9 C8 -0.3(8) . . . . ?
C5 C4 C9 C10 -179.8(5) . . . . ?
C5 C6 C7 F1 -176.0(5) . . . . ?
C5 C6 C7 C8 2.5(8) . . . . ?
C6 N2 C11 C12 -169.3(5) . . . . ?
C6 N2 C14 C13 171.1(5) . . . . ?
C6 C7 C8 C9 -2.3(9) . . . . ?
C7 C8 C9 C4 1.1(8) . . . . ?
C7 C8 C9 C10 -179.3(5) . . . . ?
C8 C9 C10 O4 4.0(8) . . . . ?
C8 C9 C10 C2 -175.6(5) . . . . ?
C9 C4 C5 C6 0.6(8) . . . . ?
C10 C2 C3 N1 0.0(9) . . . . ?
C11 N2 C6 C5 -124.9(5) . . . . ?
C11 N2 C6 C7 58.6(7) . . . . ?
C11 N2 C14 C13 -55.5(6) . . . . ?
C12 N3 C13 C14 -62.8(6) . . . . ?
C13 N3 C12 C11 62.7(6) . . . . ?
C14 N2 C6 C5 5.7(7) . . . . ?
C14 N2 C6 C7 -170.8(5) . . . . ?
C14 N2 C11 C12 57.1(6) . . . . ?
C15 N1 C3 C2 179.9(5) . . . . ?
C15 N1 C4 C5 -0.3(7) . . . . ?
C15 N1 C4 C9 -179.6(5) . . . . ?
C17 C18 C19 O5 5.8(9) . . . . ?
C17 C18 C19 C20 -174.0(5) . . . . ?
C17 C18 C26 N4 176.7(5) . . . . ?
C18 C19 C20 C21 175.2(5) . . . . ?
C18 C19 C20 C25 -3.0(8) . . . . ?
C19 C18 C26 N4 -0.7(9) . . . . ?
C19 C20 C21 C22 -179.1(5) . . . . ?
C19 C20 C25 N4 0.3(8) . . . . ?
C19 C20 C25 C24 178.2(5) . . . . ?
C20 C21 C22 F2 -176.8(5) . . . . ?
C20 C21 C22 C23 1.6(10) . . . . ?
C21 C20 C25 N4 -178.0(5) . . . . ?
C21 C20 C25 C24 0.0(8) . . . . ?
C21 C22 C23 N5 -179.4(6) . . . . ?
C21 C22 C23 C24 -1.6(9) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C23 N5 C27 C28 -170.8(5) . . . . ?
C23 N5 C30 C29 170.5(5) . . . . ?
C23 C24 C25 N4 177.9(5) . . . . ?
C23 C24 C25 C20 0.1(8) . . . . ?
C25 N4 C26 C18 -2.2(8) . . . . ?
C25 N4 C31 C32 -83.1(6) . . . . ?
C25 C20 C21 C22 -0.8(9) . . . . ?
C26 N4 C25 C20 2.3(8) . . . . ?
C26 N4 C25 C24 -175.5(5) . . . . ?
C26 N4 C31 C32 96.0(6) . . . . ?
C26 C18 C19 O5 -177.0(6) . . . . ?
C26 C18 C19 C20 3.2(8) . . . . ?
C27 N5 C23 C22 169.3(5) . . . . ?
C27 N5 C23 C24 -8.4(8) . . . . ?
C27 N5 C30 C29 -55.0(6) . . . . ?
C28 N6 C29 C30 -61.1(7) . . . . ?
C29 N6 C28 C27 61.5(7) . . . . ?
C30 N5 C23 C22 -58.4(7) . . . . ?
C30 N5 C23 C24 124.0(6) . . . . ?
C30 N5 C27 C28 55.5(7) . . . . ?
C31 N4 C25 C20 -178.6(5) . . . . ?
C31 N4 C25 C24 3.5(8) . . . . ?
C31 N4 C26 C18 178.7(5) . . . . ?

_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 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.397
####################################################################### 
# 
# 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_exp_11658
_database_code_depnum_ccdc_archive 'CCDC 2123929'
loop_
_audit_author_name
_audit_author_address
'Qiang Guo'
;Liaocheng University
China
;
_audit_update_record             
;
2022-01-03 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2021-12-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         C44H44F2N6O6Sn,CH2Cl2
_chemical_formula_sum            'C45 H46 Cl2 F2 N6 O6 Sn'
_chemical_formula_weight         994.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1305(4)
_cell_length_b                   14.5988(3)
_cell_length_c                   21.4781(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.338(2)
_cell_angle_gamma                90
_cell_volume                     4427.01(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1970
_cell_measurement_theta_min      3.1140
_shelx_estimated_absorpt_T_max   0.547
_shelx_estimated_absorpt_T_min   0.522
_exptl_absorpt_coefficient_mu    6.236
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16171
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.227
_diffrn_reflns_theta_max         67.227
_diffrn_reflns_theta_min         3.130
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  70.00   1.00    2.00    --    0.00  77.00 -30.00   34
  2  ω     -1.00  42.00   1.00    2.00    --    0.00 -99.00  30.00   43
  3  ω    -24.00  21.00   1.00    2.00    --    0.00  77.00 -30.00   45
  4  ω     36.00 127.00   1.00    7.50    --   54.63  37.00-180.00   91
  5  ω     30.00 126.00   1.00    7.50    --   54.63  37.00  90.00   96
  6  ω     31.00  76.00   1.00    7.50    --   54.63 -57.00 120.00   45
  7  ω     38.00  97.00   1.00    7.50    --   54.63 -99.00  60.00   59
  8  ω     38.00 135.00   1.00    7.50    --  109.26 -37.00  90.00   97
  9  ω     69.00 124.00   1.00    7.50    --  109.26 -63.00   0.00   55
 10  ω    109.00 159.00   1.00    7.50    --  109.26  63.00 120.00   50
 11  ω     79.00 105.00   1.00    7.50    --  109.26-111.00 -90.00   26
 12  ω     41.00  66.00   1.00    7.50    --  109.26-111.00 -90.00   25
 13  ω    140.00 172.00   1.00    7.50    --  109.26 111.00  30.00   32
 14  ω     37.00 113.00   1.00    7.50    --  109.26-111.00 -30.00   76
 15  ω     41.00 178.00   1.00    7.50    --  109.26  12.00  90.00  137
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0343301000
_diffrn_orient_matrix_UB_12      0.0136112000
_diffrn_orient_matrix_UB_13      -0.0665921000
_diffrn_orient_matrix_UB_21      0.0996397000
_diffrn_orient_matrix_UB_22      0.0242460000
_diffrn_orient_matrix_UB_23      0.0268607000
_diffrn_orient_matrix_UB_31      0.0283861000
_diffrn_orient_matrix_UB_32      -0.1016635000
_diffrn_orient_matrix_UB_33      -0.0026394000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5459
_reflns_number_total             7894
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.003
_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)+(0.0584P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N3(H3), N6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,
 H15B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C45(H45A,H45B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C8(H8), C19(H19), C21(H21), C24(H24), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.28705(2) 1.21742(2) 0.11130(2) 0.04666(12) Uani 1 1 d . . . . .
Cl1 Cl 0.15941(16) 0.37356(17) 0.88905(11) 0.1190(7) Uani 1 1 d . . . . .
Cl2 Cl 0.20730(19) 0.21434(13) 0.82176(10) 0.1162(7) Uani 1 1 d . . . . .
F1 F 0.1167(2) 1.0268(2) -0.16285(12) 0.0683(9) Uani 1 1 d . . . . .
F2 F 0.3478(3) 0.7626(2) 0.10627(17) 0.0790(10) Uani 1 1 d . . . . .
N1 N 0.0980(3) 0.8738(3) 0.06955(17) 0.0523(11) Uani 1 1 d . . . . .
N2 N 0.0860(3) 0.8393(3) -0.15557(18) 0.0521(11) Uani 1 1 d . . . . .
N3 N 0.0570(4) 0.7188(3) -0.2605(2) 0.0734(14) Uani 1 1 d . . . . .
H3 H 0.003769 0.690091 -0.261024 0.088 Uiso 1 1 d R U . . .
N4 N 0.3988(3) 0.9970(3) -0.08923(18) 0.0508(10) Uani 1 1 d . . . . .
N5 N 0.3554(4) 0.6867(3) -0.0129(3) 0.0712(14) Uani 1 1 d . . . . .
N6 N 0.3591(6) 0.4984(4) -0.0446(4) 0.124(3) Uani 1 1 d . . . . .
H6 H 0.413800 0.488692 -0.059545 0.149 Uiso 1 1 d R U . . .
O1 O 0.1915(4) 1.0061(3) 0.22533(17) 0.1009(18) Uani 1 1 d . . . . .
O2 O 0.2300(3) 1.1327(2) 0.17887(14) 0.0503(9) Uani 1 1 d . . . . .
O3 O 0.1871(2) 1.1393(2) 0.05055(14) 0.0439(8) Uani 1 1 d . . . . .
O4 O 0.3683(2) 1.0967(2) 0.08733(14) 0.0484(8) Uani 1 1 d . . . . .
O5 O 0.3452(3) 1.2673(2) 0.02967(15) 0.0546(9) Uani 1 1 d . . . . .
O6 O 0.3967(3) 1.2718(3) -0.06610(18) 0.0677(11) Uani 1 1 d . . . . .
C1 C 0.1974(4) 1.0501(4) 0.1785(2) 0.0561(14) Uani 1 1 d . . . . .
C2 C 0.1630(4) 1.0104(3) 0.1169(2) 0.0465(12) Uani 1 1 d . . . . .
C3 C 0.1274(4) 0.9223(3) 0.1190(2) 0.0514(13) Uani 1 1 d . . . . .
H3A H 0.123629 0.894981 0.157927 0.062 Uiso 1 1 calc R U . . .
C4 C 0.1045(4) 0.9109(3) 0.0105(2) 0.0449(12) Uani 1 1 d . . . . .
C5 C 0.0851(4) 0.8580(4) -0.0431(2) 0.0501(13) Uani 1 1 d . . . . .
H5 H 0.067822 0.796946 -0.038534 0.060 Uiso 1 1 calc R U . . .
C6 C 0.0910(4) 0.8936(3) -0.1024(2) 0.0478(12) Uani 1 1 d . . . . .
C7 C 0.1124(4) 0.9881(3) -0.1056(2) 0.0469(12) Uani 1 1 d . . . . .
C8 C 0.1333(3) 1.0411(3) -0.0551(2) 0.0456(12) Uani 1 1 d . . . . .
H8 H 0.148530 1.102484 -0.060259 0.055 Uiso 1 1 calc R U . . .
C9 C 0.1320(3) 1.0035(3) 0.00488(19) 0.0398(11) Uani 1 1 d . . . . .
C10 C 0.1619(3) 1.0560(3) 0.0587(2) 0.0413(11) Uani 1 1 d . . . . .
C11 C 0.0916(5) 0.7397(4) -0.1473(3) 0.0679(17) Uani 1 1 d . . . . .
H11A H 0.030812 0.716165 -0.135346 0.081 Uiso 1 1 calc R U . . .
H11B H 0.138357 0.724993 -0.114501 0.081 Uiso 1 1 calc R U . . .
C12 C 0.1192(5) 0.6956(4) -0.2078(3) 0.0721(18) Uani 1 1 d . . . . .
H12A H 0.183106 0.714265 -0.216655 0.087 Uiso 1 1 calc R U . . .
H12B H 0.119371 0.629582 -0.202567 0.087 Uiso 1 1 calc R U . . .
C13 C 0.0468(5) 0.8186(4) -0.2654(2) 0.0715(18) Uani 1 1 d . . . . .
H13A H -0.000265 0.832679 -0.298147 0.086 Uiso 1 1 calc R U . . .
H13B H 0.106590 0.844640 -0.277316 0.086 Uiso 1 1 calc R U . . .
C14 C 0.0179(4) 0.8630(4) -0.2056(2) 0.0607(14) Uani 1 1 d . . . . .
H14A H 0.015651 0.929029 -0.210746 0.073 Uiso 1 1 calc R U . . .
H14B H -0.044678 0.842074 -0.195329 0.073 Uiso 1 1 calc R U . . .
C15 C 0.0557(4) 0.7815(4) 0.0786(2) 0.0620(15) Uani 1 1 d . . . . .
H15A H 0.028741 0.778802 0.119406 0.074 Uiso 1 1 calc R U . . .
H15B H 0.004732 0.772082 0.047611 0.074 Uiso 1 1 calc R U . . .
C16 C 0.1257(6) 0.7078(4) 0.0735(3) 0.090(2) Uani 1 1 d . . . . .
H16A H 0.154214 0.711507 0.033752 0.136 Uiso 1 1 calc R U . . .
H16B H 0.094964 0.649528 0.077281 0.136 Uiso 1 1 calc R U . . .
H16C H 0.173793 0.714149 0.106101 0.136 Uiso 1 1 calc R U . . .
C17 C 0.3747(4) 1.2290(4) -0.0200(2) 0.0484(12) Uani 1 1 d . . . . .
C18 C 0.3813(3) 1.1261(3) -0.0218(2) 0.0453(12) Uani 1 1 d . . . . .
C19 C 0.3948(4) 1.0862(4) -0.0782(2) 0.0501(12) Uani 1 1 d . . . . .
H19 H 0.401714 1.125097 -0.112023 0.060 Uiso 1 1 calc R U . . .
C20 C 0.3865(3) 0.9361(3) -0.0409(2) 0.0468(12) Uani 1 1 d . . . . .
C21 C 0.3836(4) 0.8417(4) -0.0503(3) 0.0569(14) Uani 1 1 d . . . . .
H21 H 0.391237 0.819157 -0.090306 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3699(4) 0.7801(4) -0.0026(3) 0.0586(14) Uani 1 1 d . . . . .
C23 C 0.3636(4) 0.8181(4) 0.0572(3) 0.0596(14) Uani 1 1 d . . . . .
C24 C 0.3680(4) 0.9095(3) 0.0686(2) 0.0505(13) Uani 1 1 d . . . . .
H24 H 0.364074 0.931109 0.109111 0.061 Uiso 1 1 calc R U . . .
C25 C 0.3785(3) 0.9715(3) 0.0197(2) 0.0475(12) Uani 1 1 d . . . . .
C26 C 0.3758(3) 1.0681(3) 0.0310(2) 0.0449(11) Uani 1 1 d . . . . .
C27 C 0.3467(6) 0.6567(5) -0.0778(4) 0.098(2) Uani 1 1 d . . . . .
H27A H 0.408801 0.654695 -0.095441 0.117 Uiso 1 1 calc R U . . .
H27B H 0.307841 0.699755 -0.101952 0.117 Uiso 1 1 calc R U . . .
C28 C 0.3019(7) 0.5624(5) -0.0808(5) 0.133(4) Uani 1 1 d . . . . .
H28A H 0.238810 0.565128 -0.064672 0.160 Uiso 1 1 calc R U . . .
H28B H 0.296209 0.542085 -0.123813 0.160 Uiso 1 1 calc R U . . .
C29 C 0.3636(7) 0.5268(5) 0.0192(5) 0.117(3) Uani 1 1 d . . . . .
H29A H 0.400245 0.482876 0.043969 0.141 Uiso 1 1 calc R U . . .
H29B H 0.300170 0.528952 0.034799 0.141 Uiso 1 1 calc R U . . .
C30 C 0.4088(6) 0.6201(4) 0.0250(4) 0.097(2) Uani 1 1 d . . . . .
H30A H 0.410720 0.639332 0.068223 0.117 Uiso 1 1 calc R U . . .
H30B H 0.473410 0.617120 0.011410 0.117 Uiso 1 1 calc R U . . .
C31 C 0.4176(4) 0.9644(4) -0.1539(2) 0.0690(17) Uani 1 1 d . . . . .
H31A H 0.454423 1.010437 -0.174748 0.083 Uiso 1 1 calc R U . . .
H31B H 0.455157 0.908820 -0.151165 0.083 Uiso 1 1 calc R U . . .
C32 C 0.3300(5) 0.9461(6) -0.1916(3) 0.106(3) Uani 1 1 d . . . . .
H32A H 0.293860 0.899684 -0.171648 0.159 Uiso 1 1 calc R U . . .
H32B H 0.345987 0.925430 -0.232274 0.159 Uiso 1 1 calc R U . . .
H32C H 0.293253 1.001253 -0.195353 0.159 Uiso 1 1 calc R U . . .
C33 C 0.3979(4) 1.2631(4) 0.1756(2) 0.0624(15) Uani 1 1 d . . . . .
C34 C 0.4335(5) 1.2097(5) 0.2240(3) 0.084(2) Uani 1 1 d . . . . .
H34 H 0.408361 1.151489 0.229359 0.101 Uiso 1 1 calc R U . . .
C35 C 0.5039(7) 1.2390(7) 0.2644(4) 0.119(3) Uani 1 1 d . . . . .
H35 H 0.525518 1.201348 0.296859 0.143 Uiso 1 1 calc R U . . .
C36 C 0.5423(7) 1.3229(10) 0.2571(5) 0.134(4) Uani 1 1 d . . . . .
H36 H 0.592961 1.341523 0.283057 0.161 Uiso 1 1 calc R U . . .
C37 C 0.5066(7) 1.3809(8) 0.2113(5) 0.135(4) Uani 1 1 d . . . . .
H37 H 0.529970 1.440185 0.207818 0.163 Uiso 1 1 calc R U . . .
C38 C 0.4344(6) 1.3489(6) 0.1701(3) 0.101(3) Uani 1 1 d . . . . .
H38 H 0.410988 1.387089 0.138427 0.121 Uiso 1 1 calc R U . . .
C39 C 0.1842(4) 1.3248(3) 0.1097(2) 0.0526(13) Uani 1 1 d . . . . .
C40 C 0.1692(5) 1.3766(4) 0.1620(3) 0.0728(18) Uani 1 1 d . . . . .
H40 H 0.205523 1.365150 0.198234 0.087 Uiso 1 1 calc R U . . .
C41 C 0.1021(6) 1.4450(5) 0.1621(4) 0.099(3) Uani 1 1 d . . . . .
H41 H 0.093353 1.479156 0.197982 0.119 Uiso 1 1 calc R U . . .
C42 C 0.0491(6) 1.4619(5) 0.1095(5) 0.103(3) Uani 1 1 d . . . . .
H42 H 0.003356 1.507695 0.109349 0.124 Uiso 1 1 calc R U . . .
C43 C 0.0620(6) 1.4135(5) 0.0579(4) 0.090(2) Uani 1 1 d . . . . .
H43 H 0.025201 1.425797 0.021991 0.108 Uiso 1 1 calc R U . . .
C44 C 0.1287(5) 1.3463(4) 0.0574(3) 0.0715(17) Uani 1 1 d . . . . .
H44 H 0.137085 1.313923 0.020698 0.086 Uiso 1 1 calc R U . . .
C45 C 0.2350(5) 0.3286(4) 0.8352(3) 0.0787(19) Uani 1 1 d . . . . .
H45A H 0.228585 0.362717 0.796510 0.094 Uiso 1 1 calc R U . . .
H45B H 0.300098 0.333848 0.850971 0.094 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O2 2.093(3) . ?
Sn1 O3 2.202(3) . ?
Sn1 O4 2.176(3) . ?
Sn1 O5 2.097(3) . ?
Sn1 C33 2.151(6) . ?
Sn1 C39 2.137(5) . ?
Cl1 C45 1.735(7) . ?
Cl2 C45 1.735(7) . ?
F1 C7 1.357(5) . ?
F2 C23 1.354(6) . ?
N1 C3 1.329(6) . ?
N1 C4 1.387(6) . ?
N1 C15 1.491(6) . ?
N2 C6 1.390(6) . ?
N2 C11 1.467(7) . ?
N2 C14 1.455(6) . ?
N3 H3 0.8600 . ?
N3 C12 1.445(7) . ?
N3 C13 1.468(7) . ?
N4 C19 1.325(6) . ?
N4 C20 1.384(6) . ?
N4 C31 1.502(6) . ?
N5 C22 1.395(7) . ?
N5 C27 1.462(8) . ?
N5 C30 1.458(8) . ?
N6 H6 0.8599 . ?
N6 C28 1.443(10) . ?
N6 C29 1.431(10) . ?
O1 C1 1.200(6) . ?
O2 C1 1.291(6) . ?
O3 C10 1.282(5) . ?
O4 C26 1.288(5) . ?
O5 C17 1.290(6) . ?
O6 C17 1.221(6) . ?
C1 C2 1.506(7) . ?
C2 C3 1.383(7) . ?
C2 C10 1.415(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.404(6) . ?
C4 C9 1.414(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(6) . ?
C6 C7 1.416(7) . ?
C7 C8 1.354(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.400(6) . ?
C9 C10 1.436(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.515(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.510(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.469(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.506(7) . ?
C18 C19 1.365(7) . ?
C18 C26 1.420(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(7) . ?
C20 C25 1.409(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.382(8) . ?
C22 C23 1.406(8) . ?
C23 C24 1.358(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(7) . ?
C25 C26 1.432(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.516(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.509(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.475(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.378(9) . ?
C33 C38 1.362(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.362(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.351(14) . ?
C36 H36 0.9300 . ?
C36 C37 1.377(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.404(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.377(7) . ?
C39 C44 1.381(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.352(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.334(10) . ?
C43 H43 0.9300 . ?
C43 C44 1.360(9) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sn1 O3 81.31(12) . . ?
O2 Sn1 O4 84.68(13) . . ?
O2 Sn1 O5 163.76(12) . . ?
O2 Sn1 C33 91.67(19) . . ?
O2 Sn1 C39 99.42(17) . . ?
O4 Sn1 O3 76.85(12) . . ?
O5 Sn1 O3 87.04(13) . . ?
O5 Sn1 O4 81.66(13) . . ?
O5 Sn1 C33 97.40(19) . . ?
O5 Sn1 C39 91.22(17) . . ?
C33 Sn1 O3 166.80(19) . . ?
C33 Sn1 O4 91.44(18) . . ?
C39 Sn1 O3 87.18(17) . . ?
C39 Sn1 O4 162.78(17) . . ?
C39 Sn1 C33 105.1(2) . . ?
C3 N1 C4 119.5(4) . . ?
C3 N1 C15 119.4(4) . . ?
C4 N1 C15 121.0(4) . . ?
C6 N2 C11 117.7(4) . . ?
C6 N2 C14 118.7(4) . . ?
C14 N2 C11 110.9(4) . . ?
C12 N3 H3 113.6 . . ?
C12 N3 C13 110.1(5) . . ?
C13 N3 H3 113.6 . . ?
C19 N4 C20 119.3(4) . . ?
C19 N4 C31 119.1(5) . . ?
C20 N4 C31 121.5(4) . . ?
C22 N5 C27 116.7(5) . . ?
C22 N5 C30 119.6(5) . . ?
C30 N5 C27 110.7(5) . . ?
C28 N6 H6 113.5 . . ?
C29 N6 H6 113.5 . . ?
C29 N6 C28 109.2(7) . . ?
C1 O2 Sn1 134.0(3) . . ?
C10 O3 Sn1 125.8(3) . . ?
C26 O4 Sn1 123.3(3) . . ?
C17 O5 Sn1 133.8(3) . . ?
O1 C1 O2 122.2(5) . . ?
O1 C1 C2 119.9(5) . . ?
O2 C1 C2 117.9(4) . . ?
C3 C2 C1 115.7(4) . . ?
C3 C2 C10 118.3(4) . . ?
C10 C2 C1 125.9(4) . . ?
N1 C3 C2 124.9(4) . . ?
N1 C3 H3A 117.5 . . ?
C2 C3 H3A 117.5 . . ?
N1 C4 C5 121.1(4) . . ?
N1 C4 C9 118.7(4) . . ?
C5 C4 C9 120.2(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.1(5) . . ?
C6 C5 H5 118.9 . . ?
N2 C6 C7 121.3(4) . . ?
C5 C6 N2 122.7(5) . . ?
C5 C6 C7 115.7(4) . . ?
F1 C7 C6 117.8(4) . . ?
C8 C7 F1 118.2(4) . . ?
C8 C7 C6 123.9(4) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(5) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C10 121.0(4) . . ?
C8 C9 C4 117.8(4) . . ?
C8 C9 C10 121.2(4) . . ?
O3 C10 C2 125.0(4) . . ?
O3 C10 C9 118.0(4) . . ?
C2 C10 C9 117.0(4) . . ?
N2 C11 H11A 109.8 . . ?
N2 C11 H11B 109.8 . . ?
N2 C11 C12 109.4(5) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
N3 C12 C11 113.8(5) . . ?
N3 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N3 C13 H13A 108.9 . . ?
N3 C13 H13B 108.9 . . ?
N3 C13 C14 113.2(5) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
N2 C14 C13 109.4(5) . . ?
N2 C14 H14A 109.8 . . ?
N2 C14 H14B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N1 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 N1 112.1(5) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 118.4(4) . . ?
O6 C17 O5 123.4(5) . . ?
O6 C17 C18 118.2(5) . . ?
C19 C18 C17 117.3(4) . . ?
C19 C18 C26 118.0(5) . . ?
C26 C18 C17 124.7(4) . . ?
N4 C19 C18 125.9(5) . . ?
N4 C19 H19 117.1 . . ?
C18 C19 H19 117.1 . . ?
N4 C20 C21 122.0(5) . . ?
N4 C20 C25 118.3(5) . . ?
C21 C20 C25 119.6(5) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.6(5) . . ?
C22 C21 H21 118.7 . . ?
N5 C22 C23 121.1(6) . . ?
C21 C22 N5 122.8(5) . . ?
C21 C22 C23 115.9(5) . . ?
F2 C23 C22 119.6(5) . . ?
F2 C23 C24 117.2(5) . . ?
C24 C23 C22 123.2(5) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C26 121.4(5) . . ?
C24 C25 C20 118.1(5) . . ?
C24 C25 C26 120.4(5) . . ?
O4 C26 C18 124.5(5) . . ?
O4 C26 C25 118.8(5) . . ?
C18 C26 C25 116.7(4) . . ?
N5 C27 H27A 109.8 . . ?
N5 C27 H27B 109.8 . . ?
N5 C27 C28 109.3(7) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
N6 C28 C27 110.0(7) . . ?
N6 C28 H28A 109.7 . . ?
N6 C28 H28B 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N6 C29 H29A 109.6 . . ?
N6 C29 H29B 109.6 . . ?
N6 C29 C30 110.1(8) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
N5 C30 C29 110.4(7) . . ?
N5 C30 H30A 109.6 . . ?
N5 C30 H30B 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N4 C31 H31A 109.0 . . ?
N4 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 N4 112.8(5) . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Sn1 122.9(5) . . ?
C38 C33 Sn1 119.9(5) . . ?
C38 C33 C34 117.2(6) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.5(8) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(10) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(9) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.7(9) . . ?
C38 C37 H37 120.6 . . ?
C33 C38 C37 121.3(9) . . ?
C33 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 Sn1 121.1(4) . . ?
C40 C39 C44 116.0(5) . . ?
C44 C39 Sn1 122.9(4) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 121.9(7) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.2(7) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(7) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(7) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.1 . . ?
C43 C44 C39 121.8(6) . . ?
C43 C44 H44 119.1 . . ?
Cl1 C45 H45A 109.8 . . ?
Cl1 C45 H45B 109.8 . . ?
Cl2 C45 Cl1 109.5(4) . . ?
Cl2 C45 H45A 109.8 . . ?
Cl2 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?

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 O2 C1 O1 159.5(5) . . . . ?
Sn1 O2 C1 C2 -22.6(8) . . . . ?
Sn1 O3 C10 C2 25.4(7) . . . . ?
Sn1 O3 C10 C9 -153.2(3) . . . . ?
Sn1 O4 C26 C18 36.0(6) . . . . ?
Sn1 O4 C26 C25 -143.8(4) . . . . ?
Sn1 O5 C17 O6 171.3(4) . . . . ?
Sn1 O5 C17 C18 -7.9(7) . . . . ?
Sn1 C33 C34 C35 179.8(6) . . . . ?
Sn1 C33 C38 C37 179.9(7) . . . . ?
Sn1 C39 C40 C41 -178.8(5) . . . . ?
Sn1 C39 C44 C43 178.4(5) . . . . ?
F1 C7 C8 C9 -178.5(4) . . . . ?
F2 C23 C24 C25 -176.2(5) . . . . ?
N1 C4 C5 C6 179.9(5) . . . . ?
N1 C4 C9 C8 -176.7(4) . . . . ?
N1 C4 C9 C10 6.1(7) . . . . ?
N2 C6 C7 F1 7.9(8) . . . . ?
N2 C6 C7 C8 -168.8(5) . . . . ?
N2 C11 C12 N3 -55.5(7) . . . . ?
N3 C13 C14 N2 56.3(7) . . . . ?
N4 C20 C21 C22 -179.0(5) . . . . ?
N4 C20 C25 C24 -178.7(4) . . . . ?
N4 C20 C25 C26 4.8(7) . . . . ?
N5 C22 C23 F2 3.3(8) . . . . ?
N5 C22 C23 C24 -173.5(5) . . . . ?
N5 C27 C28 N6 -59.1(10) . . . . ?
N6 C29 C30 N5 58.4(10) . . . . ?
O1 C1 C2 C3 -1.2(8) . . . . ?
O1 C1 C2 C10 177.1(6) . . . . ?
O2 C1 C2 C3 -179.0(5) . . . . ?
O2 C1 C2 C10 -0.8(8) . . . . ?
O5 C17 C18 C19 167.6(5) . . . . ?
O5 C17 C18 C26 -13.2(8) . . . . ?
O6 C17 C18 C19 -11.6(7) . . . . ?
O6 C17 C18 C26 167.5(5) . . . . ?
C1 C2 C3 N1 -176.5(5) . . . . ?
C1 C2 C10 O3 -2.7(8) . . . . ?
C1 C2 C10 C9 175.9(5) . . . . ?
C3 N1 C4 C5 172.2(5) . . . . ?
C3 N1 C4 C9 -7.2(7) . . . . ?
C3 N1 C15 C16 -95.4(6) . . . . ?
C3 C2 C10 O3 175.5(5) . . . . ?
C3 C2 C10 C9 -5.9(7) . . . . ?
C4 N1 C3 C2 1.6(8) . . . . ?
C4 N1 C15 C16 86.7(7) . . . . ?
C4 C5 C6 N2 170.1(5) . . . . ?
C4 C5 C6 C7 -3.5(8) . . . . ?
C4 C9 C10 O3 179.2(4) . . . . ?
C4 C9 C10 C2 0.5(7) . . . . ?
C5 C4 C9 C8 3.9(7) . . . . ?
C5 C4 C9 C10 -173.3(5) . . . . ?
C5 C6 C7 F1 -178.5(4) . . . . ?
C5 C6 C7 C8 4.8(8) . . . . ?
C6 N2 C11 C12 -160.4(5) . . . . ?
C6 N2 C14 C13 160.2(5) . . . . ?
C6 C7 C8 C9 -1.8(8) . . . . ?
C7 C8 C9 C4 -2.6(7) . . . . ?
C7 C8 C9 C10 174.5(5) . . . . ?
C8 C9 C10 O3 2.1(7) . . . . ?
C8 C9 C10 C2 -176.6(4) . . . . ?
C9 C4 C5 C6 -0.7(8) . . . . ?
C10 C2 C3 N1 5.2(8) . . . . ?
C11 N2 C6 C5 -10.9(8) . . . . ?
C11 N2 C6 C7 162.3(5) . . . . ?
C11 N2 C14 C13 -58.8(6) . . . . ?
C12 N3 C13 C14 -52.6(7) . . . . ?
C13 N3 C12 C11 52.2(7) . . . . ?
C14 N2 C6 C5 127.4(6) . . . . ?
C14 N2 C6 C7 -59.4(7) . . . . ?
C14 N2 C11 C12 58.1(7) . . . . ?
C15 N1 C3 C2 -176.3(5) . . . . ?
C15 N1 C4 C5 -9.9(8) . . . . ?
C15 N1 C4 C9 170.7(5) . . . . ?
C17 C18 C19 N4 -177.4(5) . . . . ?
C17 C18 C26 O4 -3.0(8) . . . . ?
C17 C18 C26 C25 176.8(5) . . . . ?
C19 N4 C20 C21 175.6(5) . . . . ?
C19 N4 C20 C25 -5.6(7) . . . . ?
C19 N4 C31 C32 -93.3(7) . . . . ?
C19 C18 C26 O4 176.2(5) . . . . ?
C19 C18 C26 C25 -4.0(7) . . . . ?
C20 N4 C19 C18 1.6(8) . . . . ?
C20 N4 C31 C32 87.4(7) . . . . ?
C20 C21 C22 N5 171.9(5) . . . . ?
C20 C21 C22 C23 -3.1(8) . . . . ?
C20 C25 C26 O4 179.9(4) . . . . ?
C20 C25 C26 C18 0.0(7) . . . . ?
C21 C20 C25 C24 0.0(7) . . . . ?
C21 C20 C25 C26 -176.4(5) . . . . ?
C21 C22 C23 F2 178.4(5) . . . . ?
C21 C22 C23 C24 1.6(9) . . . . ?
C22 N5 C27 C28 -162.5(6) . . . . ?
C22 N5 C30 C29 163.9(7) . . . . ?
C22 C23 C24 C25 0.6(9) . . . . ?
C23 C24 C25 C20 -1.4(8) . . . . ?
C23 C24 C25 C26 175.1(5) . . . . ?
C24 C25 C26 O4 3.5(7) . . . . ?
C24 C25 C26 C18 -176.3(5) . . . . ?
C25 C20 C21 C22 2.3(8) . . . . ?
C26 C18 C19 N4 3.4(8) . . . . ?
C27 N5 C22 C21 -5.4(9) . . . . ?
C27 N5 C22 C23 169.4(6) . . . . ?
C27 N5 C30 C29 -55.9(9) . . . . ?
C28 N6 C29 C30 -61.2(10) . . . . ?
C29 N6 C28 C27 61.9(11) . . . . ?
C30 N5 C22 C21 132.5(7) . . . . ?
C30 N5 C22 C23 -52.7(9) . . . . ?
C30 N5 C27 C28 56.1(8) . . . . ?
C31 N4 C19 C18 -177.8(5) . . . . ?
C31 N4 C20 C21 -5.0(8) . . . . ?
C31 N4 C20 C25 173.7(5) . . . . ?
C33 C34 C35 C36 -0.8(14) . . . . ?
C34 C33 C38 C37 1.3(12) . . . . ?
C34 C35 C36 C37 3.9(16) . . . . ?
C35 C36 C37 C38 -4.2(16) . . . . ?
C36 C37 C38 C33 1.6(14) . . . . ?
C38 C33 C34 C35 -1.8(11) . . . . ?
C39 C40 C41 C42 0.0(11) . . . . ?
C40 C39 C44 C43 -1.2(9) . . . . ?
C40 C41 C42 C43 -0.5(13) . . . . ?
C41 C42 C43 C44 0.0(13) . . . . ?
C42 C43 C44 C39 0.9(11) . . . . ?
C44 C39 C40 C41 0.8(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 2.031
_oxdiff_exptl_absorpt_empirical_full_min 0.769
####################################################################### 
# 
# 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_exp_11447_sq
_database_code_depnum_ccdc_archive 'CCDC 2123931'
loop_
_audit_author_name
_audit_author_address
'Qiang Guo'
;Liaocheng University
China
;
_audit_update_record             
;
2022-01-23 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H48 F2 N6 O8 Sn, 1.5[CH3OH], 0.5[CH2Cl2], 1.5[H2O], 0.5[CH2Cl2], 1.5[H2O], 1.5[CH3OH]'
_chemical_formula_sum            'C52 H55 F2 N6 O10 Sn Cl2'
_chemical_formula_weight         1151.63
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.3318(9)
_cell_length_b                   12.7909(8)
_cell_length_c                   33.3474(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.269(6)
_cell_angle_gamma                90
_cell_volume                     4770.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.3420
_cell_measurement_theta_min      3.6870
_shelx_estimated_absorpt_T_max   0.446
_shelx_estimated_absorpt_T_min   0.276
_exptl_absorpt_coefficient_mu    5.942
_exptl_absorpt_correction_T_max  0.382
_exptl_absorpt_correction_T_min  0.271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.1808
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            18607
_diffrn_reflns_point_group_measured_fraction_full 0.742
_diffrn_reflns_point_group_measured_fraction_max 0.721
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.210
_diffrn_reflns_theta_min         2.685
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -19.00   1.00   10.00    --    0.00   0.00 150.00   54
  2  ω     -1.00  39.00   1.00   10.00    --    0.00   0.00 150.00   40
  3  ω    -54.00 -21.00   1.00   10.00    --    0.00 156.00-157.00   33
  4  ω    -10.00  66.00   1.00   32.50    --   54.63 -77.00-180.00   76
  5  ω     18.00 112.00   1.00   32.50    --   54.63-125.00 -30.00   94
  6  ω     44.00 125.00   1.00   32.50    --   54.63  77.00 120.00   81
  7  ω     84.00 112.00   1.00   32.50    --   54.63 156.00-157.00   28
  8  ω     87.00 174.00   1.00   32.50    --  109.26  50.00 -30.00   87
  9  ω     41.00 108.00   1.00   32.50    --  109.26 -50.00  30.00   67
 10  ω     47.00 136.00   1.00   32.50    --  109.26 -12.00 -60.00   89
 11  ω     89.00 137.00   1.00   32.50    --  109.26 -25.00 150.00   48
 12  ω     38.00  67.00   1.00   32.50    --  109.26-111.00   0.00   29
 13  ω     74.00 112.00   1.00   32.50    --  109.26-111.00   0.00   38
 14  ω     36.00  81.00   1.00   32.50    --  109.26 -25.00 150.00   45
 15  ω     65.00 128.00   1.00   32.50    --  109.26 -63.00-180.00   63
 16  ω    149.00 178.00   1.00   32.50    --  109.26  37.00  90.00   29
 17  ω     83.00 109.00   1.00   32.50    --  109.26  37.00  90.00   26
 18  ω    103.00 166.00   1.00   32.50    --  109.26 111.00 -90.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Gemini
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0418568000
_diffrn_orient_matrix_UB_12      -0.0036309000
_diffrn_orient_matrix_UB_13      -0.0463107000
_diffrn_orient_matrix_UB_21      0.1016294000
_diffrn_orient_matrix_UB_22      -0.0770364000
_diffrn_orient_matrix_UB_23      -0.0044316000
_diffrn_orient_matrix_UB_31      -0.0827477000
_diffrn_orient_matrix_UB_32      -0.0925828000
_diffrn_orient_matrix_UB_33      0.0054714000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.408
_reflns_Friedel_fraction_full    0.462
_reflns_Friedel_fraction_max     0.439
_reflns_number_gt                6919
_reflns_number_total             13321
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 893 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         13321
_refine_ls_number_restraints     880
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.1102
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+8.1757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2340
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C31-C32
 1.5 with sigma of 0.01
2. Rigid bond restraints
 C10, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, C68
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(C11) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Sn1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a :
 C1(C2,C3,C4,C5,C6,C7,C8,C9,C10,C11,C12,C13,C14,C15,C16,C17,C18,C19,C20,C21,
 C22,C23,C24,C25,C27,C29,C30,C31,C32,C33,C34,C35,C37,C38), C40(C41,C42,C43,C44,
 C45), C36(C50,C51,C52,C53,C54), C81(C82,C83,C84,C85,C86,C87,C88,C89)
4.b Ternary CH refined with riding coordinates:
 C23(H23), C37(H37), C67(H67), C91(H91)
4.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,
 H30B), C39(H39A,H39B), C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B),
 C49(H49A,H49B), C26(H26A,H26B), C69(H69A,H69B), C71(H71A,H71B), C76(H76A,H76B),
  C77(H77A,H77B), C79(H79A,H79B), C89(H89A,H89B), C93(H93A,H93B), C94(H94A,
 H94B), C95(H95A,H95B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C18(H18), C34(H34), C42(H42), C50(H50), C51(H51), C52(H52),
  C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
 C63(H63), C72(H72), C85(H85), C96(H96)
4.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C28(H28A,H28B,
 H28C), C68(H68A,H68B,H68C), C75(H75A,H75B,H75C), C90(H90A,H90B,H90C), C92(H92A,
 H92B,H92C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.80404(14) 0.49212(12) 0.59594(5) 0.0556(4) Uani 1 1 d . U . . .
F3 F 0.4838(13) 0.2624(11) 0.4284(4) 0.082(4) Uani 1 1 d . U . . .
F4 F 0.9287(14) 0.7347(11) 0.4260(4) 0.084(4) Uani 1 1 d . U . . .
O1 O 0.8123(15) 0.3329(11) 0.5848(5) 0.059(4) Uani 1 1 d . U . . .
O2 O 0.793(2) 0.1857(13) 0.5486(6) 0.100(7) Uani 1 1 d . U . . .
O3 O 0.8930(12) 0.5047(13) 0.5440(4) 0.060(4) Uani 1 1 d . U . . .
O4 O 0.7794(17) 0.6560(17) 0.5850(5) 0.089(6) Uani 1 1 d . U . . .
O6 O 0.6545(13) 0.4821(15) 0.5457(4) 0.067(4) Uani 1 1 d . U . . .
O5 O 0.7869(18) 0.7932(13) 0.5483(6) 0.091(6) Uani 1 1 d . U . . .
O7 O 0.4478(15) 0.6050(13) 0.3749(5) 0.079(5) Uani 1 1 d . U . . .
O8 O 0.9135(18) 0.3913(14) 0.3698(5) 0.087(5) Uani 1 1 d . U . . .
N1 N 0.8747(19) 0.3104(15) 0.4457(6) 0.075(5) Uani 1 1 d . U . . .
N2 N 0.920(2) 0.6099(18) 0.3589(7) 0.097(6) Uani 1 1 d . U . . .
N3 N 0.929(3) 0.679(2) 0.2803(7) 0.132(8) Uani 1 1 d . U . . .
N4 N 0.5693(19) 0.6792(16) 0.4477(6) 0.075(5) Uani 1 1 d . U . . .
N5 N 0.418(2) 0.3836(19) 0.3634(6) 0.081(5) Uani 1 1 d . U . . .
N6 N 0.305(3) 0.315(2) 0.2866(7) 0.109(7) Uani 1 1 d . U . . .
C1 C 0.9748(5) 0.5019(5) 0.63454(16) 0.064(5) Uani 1 1 d G U . . .
C2 C 0.9799(6) 0.5528(6) 0.67163(18) 0.059(5) Uani 1 1 d G U . . .
H2 H 0.910003 0.578283 0.679344 0.071 Uiso 1 1 calc R U . . .
C3 C 1.0903(7) 0.5661(7) 0.6978(2) 0.065(5) Uani 1 1 d G U . . .
H3 H 1.094156 0.602796 0.722000 0.078 Uiso 1 1 calc R U . . .
C4 C 1.1836(6) 0.5272(8) 0.6876(2) 0.086(7) Uani 1 1 d G U . . .
H4 H 1.255426 0.533179 0.705351 0.104 Uiso 1 1 calc R U . . .
C5 C 1.1832(6) 0.4752(7) 0.65036(19) 0.096(7) Uani 1 1 d G U . . .
H5 H 1.253142 0.446749 0.643767 0.116 Uiso 1 1 calc R U . . .
C6 C 1.0753(5) 0.4674(6) 0.62358(17) 0.077(6) Uani 1 1 d G U . . .
H6 H 1.073994 0.438020 0.598004 0.092 Uiso 1 1 calc R U . . .
C7 C 0.6818(5) 0.4808(5) 0.63914(18) 0.059(5) Uani 1 1 d G U . . .
C8 C 0.7165(6) 0.4189(6) 0.67397(19) 0.063(5) Uani 1 1 d G U . . .
H8 H 0.788943 0.383318 0.676975 0.076 Uiso 1 1 calc R U . . .
C9 C 0.6453(7) 0.4098(7) 0.7038(2) 0.083(6) Uani 1 1 d G U . . .
H9 H 0.667638 0.366750 0.726198 0.100 Uiso 1 1 calc R U . . .
C10 C 0.5387(7) 0.4670(7) 0.6994(2) 0.089(7) Uani 1 1 d G U . . .
H10 H 0.493840 0.468018 0.720375 0.107 Uiso 1 1 calc R U . . .
C11 C 0.4994(6) 0.5223(7) 0.6640(2) 0.086(7) Uani 1 1 d G U . . .
H11 H 0.424416 0.553771 0.659490 0.104 Uiso 1 1 calc R U . . .
C12 C 0.5765(6) 0.5289(6) 0.63539(19) 0.081(6) Uani 1 1 d G U . . .
H12 H 0.552781 0.569268 0.612312 0.097 Uiso 1 1 calc R U . . .
C13 C 0.8844(4) 0.4404(4) 0.51487(13) 0.054(5) Uani 1 1 d G U . . .
C14 C 0.8555(5) 0.3330(4) 0.51562(15) 0.056(5) Uani 1 1 d G U . . .
C15 C 0.8514(6) 0.2733(4) 0.47990(17) 0.066(6) Uani 1 1 d G U . . .
H15 H 0.830856 0.203112 0.480837 0.079 Uiso 1 1 calc R U . . .
C16 C 0.8957(5) 0.4159(4) 0.43988(15) 0.067(5) Uani 1 1 d G U . . .
C17 C 0.8993(4) 0.4801(4) 0.47478(13) 0.053(4) Uani 1 1 d G U . . .
C18 C 0.9132(4) 0.5889(4) 0.46862(14) 0.059(5) Uani 1 1 d G U . . .
H18 H 0.915850 0.635311 0.490217 0.070 Uiso 1 1 calc R U . . .
C19 C 0.9224(5) 0.6241(5) 0.43147(16) 0.071(6) Uani 1 1 d G U . . .
C20 C 0.9176(5) 0.5643(5) 0.39633(17) 0.069(5) Uani 1 1 d G U . . .
C21 C 0.9143(5) 0.4553(5) 0.40279(17) 0.067(5) Uani 1 1 d G U . . .
C22 C 0.9493(7) 0.2868(6) 0.3832(2) 0.084(7) Uani 1 1 d G U . . .
H22A H 1.027819 0.288730 0.399895 0.101 Uiso 1 1 calc R U . . .
H22B H 0.953557 0.242444 0.359939 0.101 Uiso 1 1 calc R U . . .
C23 C 0.8583(7) 0.2431(5) 0.4077(2) 0.079(6) Uani 1 1 d G U . . .
H23 H 0.884075 0.172196 0.416110 0.095 Uiso 1 1 calc R U . . .
C24 C 0.7356(7) 0.2370(6) 0.3890(2) 0.091(9) Uani 1 1 d G U . . .
H24A H 0.711073 0.165052 0.387014 0.137 Uiso 1 1 calc R U . . .
H24B H 0.726580 0.267033 0.362312 0.137 Uiso 1 1 calc R U . . .
H24C H 0.686921 0.274622 0.405137 0.137 Uiso 1 1 calc R U . . .
C25 C 1.0330(7) 0.6320(7) 0.3474(2) 0.114(8) Uani 1 1 d G U . . .
H25A H 1.066979 0.569752 0.337188 0.137 Uiso 1 1 calc R U . . .
H25B H 1.088533 0.658920 0.370285 0.137 Uiso 1 1 calc R U . . .
C27 C 1.0043(8) 0.7190(8) 0.3123(2) 0.131(9) Uani 1 1 d G U . . .
H27A H 0.967936 0.779715 0.322749 0.157 Uiso 1 1 calc R U . . .
H27B H 1.077963 0.741104 0.303468 0.157 Uiso 1 1 calc R U . . .
C29 C 0.8188(8) 0.6655(8) 0.2929(2) 0.133(9) Uani 1 1 d G U . . .
H29A H 0.757458 0.650484 0.269808 0.159 Uiso 1 1 calc R U . . .
H29B H 0.796657 0.728670 0.305980 0.159 Uiso 1 1 calc R U . . .
C30 C 0.8316(7) 0.5722(7) 0.3235(2) 0.118(8) Uani 1 1 d G U . . .
H30A H 0.755418 0.555939 0.331761 0.141 Uiso 1 1 calc R U . . .
H30B H 0.861114 0.510329 0.311508 0.141 Uiso 1 1 calc R U . . .
C31 C 0.7516(5) 0.7032(4) 0.55253(16) 0.067(6) Uani 1 1 d DG U . . .
C32 C 0.6717(5) 0.6548(4) 0.51678(15) 0.069(5) Uani 1 1 d DG U . . .
C33 C 0.6371(4) 0.5487(5) 0.51666(14) 0.056(5) Uani 1 1 d G U . . .
C34 C 0.6337(6) 0.7158(5) 0.48234(17) 0.073(6) Uani 1 1 d G U . . .
H34 H 0.654211 0.786283 0.483395 0.088 Uiso 1 1 calc R U . . .
C35 C 0.5712(4) 0.5078(5) 0.47745(15) 0.066(5) Uani 1 1 d G U . . .
C37 C 0.5389(7) 0.7543(7) 0.4139(2) 0.083(7) Uani 1 1 d G U . . .
H37 H 0.522774 0.823840 0.424061 0.100 Uiso 1 1 calc R U . . .
C38 C 0.6402(7) 0.7574(6) 0.3906(2) 0.118(11) Uani 1 1 d G U . . .
H38A H 0.714337 0.756782 0.409186 0.177 Uiso 1 1 calc R U . . .
H38B H 0.635175 0.819933 0.374548 0.177 Uiso 1 1 calc R U . . .
H38C H 0.636420 0.697435 0.373157 0.177 Uiso 1 1 calc R U . . .
C39 C 0.429(2) 0.709(2) 0.3890(7) 0.080(6) Uani 1 1 d . U . . .
H39A H 0.365159 0.707257 0.405193 0.096 Uiso 1 1 calc R U . . .
H39B H 0.403543 0.753717 0.365740 0.096 Uiso 1 1 calc R U . . .
C40 C 0.4825(12) 0.5401(11) 0.4064(3) 0.062(5) Uani 1 1 d G U . . .
C41 C 0.5420(16) 0.5768(12) 0.4449(4) 0.065(5) Uani 1 1 d G U . . .
C42 C 0.5493(14) 0.4016(12) 0.4715(5) 0.064(6) Uani 1 1 d G U . . .
H42 H 0.570167 0.354615 0.492706 0.077 Uiso 1 1 calc R U . . .
C43 C 0.4992(14) 0.3687(11) 0.4358(4) 0.068(6) Uani 1 1 d G U . . .
C44 C 0.4715(10) 0.4332(11) 0.4020(3) 0.070(6) Uani 1 1 d G U . . .
C45 C 0.458(2) 0.4279(19) 0.3259(6) 0.106(8) Uani 1 1 d G U . . .
H45A H 0.541940 0.446994 0.331442 0.128 Uiso 1 1 calc R U . . .
H45B H 0.411679 0.489533 0.316626 0.128 Uiso 1 1 calc R U . . .
C46 C 0.437(3) 0.340(3) 0.2930(8) 0.110(8) Uani 1 1 d . U . . .
H46A H 0.460726 0.363476 0.267799 0.132 Uiso 1 1 calc R U . . .
H46B H 0.483399 0.278079 0.302238 0.132 Uiso 1 1 calc R U . . .
C47 C 0.272(3) 0.233(3) 0.2554(9) 0.166(15) Uani 1 1 d . U . . .
H47A H 0.298596 0.253991 0.230586 0.249 Uiso 1 1 calc R U . . .
H47B H 0.187050 0.224226 0.250561 0.249 Uiso 1 1 calc R U . . .
H47C H 0.309985 0.168622 0.264723 0.249 Uiso 1 1 calc R U . . .
C48 C 0.262(3) 0.287(3) 0.3223(9) 0.106(8) Uani 1 1 d . U . . .
H48A H 0.292455 0.218063 0.330409 0.127 Uiso 1 1 calc R U . . .
H48B H 0.175964 0.282866 0.316445 0.127 Uiso 1 1 calc R U . . .
C49 C 0.297(2) 0.362(2) 0.3580(8) 0.090(7) Uani 1 1 d . U . . .
H49A H 0.252221 0.426280 0.352901 0.107 Uiso 1 1 calc R U . . .
H49B H 0.277337 0.330513 0.382506 0.107 Uiso 1 1 calc R U . . .
C80 C 0.810(2) 0.2823(19) 0.5512(8) 0.070(6) Uani 1 1 d . U . . .
C28 C 0.922(4) 0.759(3) 0.2486(11) 0.162(14) Uani 1 1 d . U . A 1
H28A H 0.872992 0.735089 0.224282 0.243 Uiso 1 1 calc R U . A 1
H28B H 1.001197 0.773959 0.243088 0.243 Uiso 1 1 calc R U . A 1
H28C H 0.888382 0.822058 0.257844 0.243 Uiso 1 1 calc R U . A 1
Sn2 Sn 0.72958(16) 0.57076(12) -0.10351(5) 0.0590(4) Uani 1 1 d . . . . .
F1 F 0.9376(14) 0.3547(11) 0.0737(4) 0.086(5) Uani 1 1 d . U . . .
F2 F 0.5299(14) 0.7541(11) 0.0687(4) 0.083(4) Uani 1 1 d . U . . .
O9 O 0.7405(13) 0.7305(11) -0.0970(5) 0.053(4) Uani 1 1 d . U . . .
O10 O 0.7863(19) 0.8866(14) -0.0696(6) 0.099(6) Uani 1 1 d . U . . .
O11 O 0.8692(13) 0.5662(14) -0.0513(4) 0.064(4) Uani 1 1 d . U . . .
O12 O 0.720(2) 0.404(2) -0.0965(6) 0.105(7) Uani 1 1 d . U . . .
O13 O 0.6338(12) 0.5707(13) -0.0512(4) 0.055(3) Uani 1 1 d . U . . .
O14 O 0.756(2) 0.2622(17) -0.0642(6) 0.114(7) Uani 1 1 d . U . . .
O15 O 0.9535(17) 0.7011(15) 0.1239(5) 0.092(5) Uani 1 1 d . U . . .
O16 O 0.5720(18) 0.4017(15) 0.1127(5) 0.092(5) Uani 1 1 d . U . . .
N7 N 0.961(3) 0.402(3) 0.2177(8) 0.127(8) Uani 1 1 d . U . . .
N8 N 0.6269(19) 0.3432(15) 0.0368(6) 0.070(5) Uani 1 1 d . U . . .
N9 N 0.514(2) 0.5996(19) 0.1281(6) 0.093(6) Uani 1 1 d . U . . .
N10 N 0.444(3) 0.645(3) 0.2063(7) 0.132(8) Uani 1 1 d . U . . .
N11 N 0.9044(17) 0.7764(15) 0.0433(5) 0.064(5) Uani 1 1 d . U . . .
N12 N 0.948(2) 0.479(2) 0.1381(6) 0.094(6) Uani 1 1 d . U . . .
C26 C 0.899(3) 0.541(3) 0.1699(8) 0.116(8) Uani 1 1 d . U . . .
H26A H 0.833687 0.585495 0.157293 0.140 Uiso 1 1 calc R U . . .
H26B H 0.960853 0.585694 0.184430 0.140 Uiso 1 1 calc R U . . .
C36 C 0.5429(11) 0.5807(10) 0.0911(3) 0.068(5) Uani 1 1 d G U . . .
C50 C 0.5468(9) 0.6706(10) -0.1701(3) 0.099(8) Uani 1 1 d G U . . .
H50 H 0.599910 0.726472 -0.168318 0.119 Uiso 1 1 calc R U . . .
C51 C 0.4359(9) 0.6703(13) -0.2001(3) 0.118(9) Uani 1 1 d G U . . .
H51 H 0.417809 0.725342 -0.218271 0.141 Uiso 1 1 calc R U . . .
C52 C 0.3596(9) 0.5856(14) -0.2005(3) 0.120(9) Uani 1 1 d G U . . .
H52 H 0.292922 0.582794 -0.220817 0.144 Uiso 1 1 calc R U . . .
C53 C 0.3755(8) 0.5097(12) -0.1742(3) 0.129(9) Uani 1 1 d G U . . .
H53 H 0.318796 0.457470 -0.173588 0.155 Uiso 1 1 calc R U . . .
C54 C 0.4807(7) 0.5115(10) -0.1476(2) 0.111(8) Uani 1 1 d G U . . .
H54 H 0.492810 0.455968 -0.129392 0.133 Uiso 1 1 calc R U . . .
C55 C 0.8576(19) 0.560(2) -0.1436(6) 0.060(5) Uani 1 1 d . U . . .
C56 C 0.8301(19) 0.507(2) -0.1809(6) 0.075(6) Uani 1 1 d . U . . .
H56 H 0.752556 0.482472 -0.189085 0.090 Uiso 1 1 calc R U . . .
C57 C 0.9124(10) 0.4894(10) -0.2046(3) 0.083(6) Uani 1 1 d G U . . .
H57 H 0.891243 0.449667 -0.228064 0.099 Uiso 1 1 calc R U . . .
C58 C 1.0282(10) 0.5281(11) -0.1959(3) 0.088(7) Uani 1 1 d G U . . .
H58 H 1.081764 0.521936 -0.214208 0.105 Uiso 1 1 calc R U . . .
C59 C 1.0598(10) 0.5768(11) -0.1584(3) 0.085(6) Uani 1 1 d G U . . .
H59 H 1.137337 0.601009 -0.150110 0.102 Uiso 1 1 calc R U . . .
C60 C 0.9705(8) 0.5890(9) -0.1326(3) 0.078(6) Uani 1 1 d G U . . .
H60 H 0.993010 0.618173 -0.106942 0.093 Uiso 1 1 calc R U . . .
C61 C 0.7196(7) 0.3537(6) -0.0653(2) 0.080(6) Uani 1 1 d G U . . .
C62 C 0.6791(7) 0.3934(6) -0.0285(2) 0.068(5) Uani 1 1 d G U . . .
C63 C 0.6612(8) 0.3234(7) 0.0012(3) 0.073(6) Uani 1 1 d G U . . .
H63 H 0.674753 0.253510 -0.004214 0.088 Uiso 1 1 calc R U . . .
C64 C 0.6035(7) 0.5229(7) 0.0143(2) 0.063(5) Uani 1 1 d G U . . .
C65 C 0.6390(6) 0.4979(6) -0.02461(19) 0.061(5) Uani 1 1 d G U . . .
C66 C 0.5999(8) 0.4475(8) 0.0443(3) 0.063(5) Uani 1 1 d G U . . .
C67 C 0.6020(11) 0.2674(9) 0.0678(3) 0.090(7) Uani 1 1 d G U . . .
H67 H 0.516262 0.252297 0.064710 0.108 Uiso 1 1 calc R U . . .
C68 C 0.676(3) 0.163(2) 0.0628(8) 0.112(10) Uani 1 1 d . U . . .
H68A H 0.660746 0.140691 0.035003 0.168 Uiso 1 1 calc R U . . .
H68B H 0.652306 0.109430 0.079908 0.168 Uiso 1 1 calc R U . . .
H68C H 0.760026 0.177030 0.070555 0.168 Uiso 1 1 calc R U . . .
C69 C 0.646(3) 0.306(2) 0.1079(8) 0.103(8) Uani 1 1 d . U . . .
H69A H 0.730160 0.324687 0.110467 0.124 Uiso 1 1 calc R U . . .
H69B H 0.636603 0.254539 0.128348 0.124 Uiso 1 1 calc R U . . .
C70 C 0.573(2) 0.474(2) 0.0821(7) 0.071(5) Uani 1 1 d . U . . .
C71 C 0.411(3) 0.555(3) 0.1411(7) 0.114(8) Uani 1 1 d . U . . .
H71A H 0.395460 0.486942 0.128228 0.137 Uiso 1 1 calc R U . . .
H71B H 0.342204 0.598823 0.131951 0.137 Uiso 1 1 calc R U . . .
C72 C 0.590(2) 0.626(2) 0.0241(7) 0.066(6) Uani 1 1 d . U . . .
H72 H 0.604299 0.678986 0.006526 0.079 Uiso 1 1 calc R U . . .
C73 C 0.555(2) 0.647(2) 0.0609(7) 0.073(6) Uani 1 1 d . U . . .
C74 C 0.570(2) 0.584(3) -0.1441(7) 0.092(7) Uani 1 1 d . U . . .
C75 C 0.471(3) 0.639(3) 0.2529(8) 0.158(14) Uani 1 1 d . U . . .
H75A H 0.530878 0.586681 0.260858 0.237 Uiso 1 1 calc R U . . .
H75B H 0.399575 0.621530 0.263270 0.237 Uiso 1 1 calc R U . . .
H75C H 0.500284 0.705721 0.263646 0.237 Uiso 1 1 calc R U . . .
C76 C 0.544(3) 0.701(3) 0.1467(8) 0.116(8) Uani 1 1 d . U . . .
H76A H 0.483235 0.751450 0.135727 0.139 Uiso 1 1 calc R U . . .
H76B H 0.619808 0.724011 0.140255 0.139 Uiso 1 1 calc R U . . .
C77 C 0.551(3) 0.694(3) 0.1923(9) 0.133(9) Uani 1 1 d . U . . .
H77A H 0.621177 0.654580 0.203442 0.159 Uiso 1 1 calc R U . . .
H77B H 0.560554 0.764505 0.203448 0.159 Uiso 1 1 calc R U . . .
C78 C 0.878(2) 0.6361(17) -0.0222(6) 0.057(5) Uani 1 1 d . U . . .
C79 C 0.422(3) 0.541(3) 0.1868(8) 0.127(9) Uani 1 1 d . U . . .
H79A H 0.349745 0.510389 0.193668 0.153 Uiso 1 1 calc R U . . .
H79B H 0.488473 0.494124 0.196494 0.153 Uiso 1 1 calc R U . . .
C81 C 0.8481(11) 0.7413(9) -0.0279(4) 0.063(5) Uani 1 1 d G U . . .
C82 C 0.7873(15) 0.7901(12) -0.0672(5) 0.074(6) Uani 1 1 d G U . . .
C83 C 0.9141(10) 0.5942(8) 0.0187(3) 0.055(5) Uani 1 1 d G U . . .
C84 C 0.9230(7) 0.6685(7) 0.0517(3) 0.059(5) Uani 1 1 d G U . . .
C85 C 0.8668(11) 0.8067(8) 0.0064(4) 0.071(6) Uani 1 1 d G U . . .
H85 H 0.850811 0.877540 0.002319 0.085 Uiso 1 1 calc R U . . .
C86 C 0.9456(11) 0.5283(11) 0.0999(4) 0.073(6) Uani 1 1 d G U . . .
C87 C 0.9405(10) 0.6323(9) 0.0920(3) 0.082(6) Uani 1 1 d G U . . .
C88 C 0.9389(14) 0.4613(11) 0.0661(4) 0.071(6) Uani 1 1 d G U . . .
C89 C 0.9978(19) 0.8019(11) 0.1138(4) 0.091(7) Uani 1 1 d G U . . .
H89A H 1.076711 0.794096 0.106440 0.110 Uiso 1 1 calc R U . . .
H89B H 1.004464 0.847654 0.137290 0.110 Uiso 1 1 calc R U . . .
C90 C 0.799(2) 0.884(2) 0.0914(7) 0.093(9) Uani 1 1 d . U . . .
H90A H 0.761057 0.826196 0.102428 0.140 Uiso 1 1 calc R U . . .
H90B H 0.746464 0.911492 0.068228 0.140 Uiso 1 1 calc R U . . .
H90C H 0.814910 0.938142 0.111705 0.140 Uiso 1 1 calc R U . . .
C91 C 0.914(3) 0.849(2) 0.0789(8) 0.086(7) Uani 1 1 d . U . . .
H91 H 0.953257 0.912635 0.071064 0.104 Uiso 1 1 calc R U . . .
C92 C 0.908(4) 0.330(3) 0.2471(10) 0.154(14) Uani 1 1 d . U . . .
H92A H 0.843633 0.290237 0.232306 0.232 Uiso 1 1 calc R U . . .
H92B H 0.878397 0.371830 0.267293 0.232 Uiso 1 1 calc R U . . .
H92C H 0.968832 0.283658 0.260148 0.232 Uiso 1 1 calc R U . . .
C93 C 1.047(3) 0.419(3) 0.1560(8) 0.109(8) Uani 1 1 d . U . . .
H93A H 1.108447 0.464755 0.170311 0.131 Uiso 1 1 calc R U . . .
H93B H 1.080662 0.382089 0.135108 0.131 Uiso 1 1 calc R U . . .
C94 C 1.004(3) 0.341(3) 0.1858(10) 0.131(9) Uani 1 1 d . U . . .
H94A H 0.940549 0.297850 0.171749 0.157 Uiso 1 1 calc R U . . .
H94B H 1.069749 0.296233 0.197560 0.157 Uiso 1 1 calc R U . . .
C95 C 0.853(3) 0.463(3) 0.2002(9) 0.126(9) Uani 1 1 d . U . . .
H95A H 0.820150 0.499799 0.221274 0.151 Uiso 1 1 calc R U . . .
H95B H 0.791597 0.416946 0.185953 0.151 Uiso 1 1 calc R U . . .
C96 C 0.9243(18) 0.492(2) 0.0278(6) 0.061(5) Uani 1 1 d . U . . .
H96 H 0.921063 0.443104 0.007145 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O1 2.075(15) . ?
Sn1 O3 2.147(12) . ?
Sn1 O4 2.14(2) . ?
Sn1 O6 2.187(15) . ?
Sn1 C1 2.148(6) . ?
Sn1 C7 2.158(6) . ?
F3 C43 1.387(18) . ?
F4 C19 1.430(15) . ?
O1 C80 1.29(3) . ?
O2 C80 1.25(3) . ?
O3 C13 1.264(15) . ?
O4 C31 1.234(19) . ?
O6 C33 1.280(17) . ?
O5 C31 1.234(17) . ?
O7 C39 1.44(3) . ?
O7 C40 1.348(18) . ?
O8 C21 1.370(17) . ?
O8 C22 1.446(19) . ?
N1 C15 1.30(2) . ?
N1 C16 1.39(2) . ?
N1 C23 1.52(2) . ?
N2 C20 1.38(2) . ?
N2 C25 1.43(2) . ?
N2 C30 1.50(2) . ?
N3 C27 1.36(3) . ?
N3 C29 1.39(3) . ?
N3 C28 1.47(3) . ?
N4 C34 1.35(2) . ?
N4 C37 1.48(2) . ?
N4 C41 1.35(2) . ?
N5 C44 1.47(2) . ?
N5 C45 1.51(3) . ?
N5 C49 1.38(3) . ?
N6 C46 1.51(4) . ?
N6 C47 1.48(4) . ?
N6 C48 1.40(3) . ?
C1 C2 1.3906(12) . ?
C1 C6 1.3270(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.4154(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.2636(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.4063(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.3966(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.4084(12) . ?
C7 C12 1.3300(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.3825(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.3998(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.3850(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.3964(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.4131(12) . ?
C13 C17 1.4651(12) . ?
C14 C15 1.4096(12) . ?
C14 C80 1.52(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.4196(12) . ?
C16 C21 1.3830(12) . ?
C17 C18 1.4191(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.3379(11) . ?
C19 C20 1.3934(12) . ?
C20 C21 1.4118(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.5212(13) . ?
C23 H23 0.9800 . ?
C23 C24 1.4318(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C27 1.6115(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.5617(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.5090(13) . ?
C32 C33 1.4116(12) . ?
C32 C34 1.3985(12) . ?
C33 C35 1.4921(13) . ?
C34 H34 0.9300 . ?
C35 C41 1.397(15) . ?
C35 C42 1.389(17) . ?
C37 H37 0.9800 . ?
C37 C38 1.4853(13) . ?
C37 C39 1.50(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.429(8) . ?
C40 C44 1.379(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.304(7) . ?
C43 C44 1.391(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.56(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.53(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
Sn2 O9 2.057(15) . ?
Sn2 O11 2.156(14) . ?
Sn2 O12 2.15(3) . ?
Sn2 O13 2.199(12) . ?
Sn2 C55 2.130(19) . ?
Sn2 C74 2.09(3) . ?
F1 C88 1.387(18) . ?
F2 C73 1.44(3) . ?
O9 C82 1.30(2) . ?
O10 C82 1.24(2) . ?
O11 C78 1.31(2) . ?
O12 C61 1.23(2) . ?
O13 C65 1.279(16) . ?
O14 C61 1.24(2) . ?
O15 C87 1.369(18) . ?
O15 C89 1.44(2) . ?
O16 C69 1.50(3) . ?
O16 C70 1.38(3) . ?
N7 C92 1.54(4) . ?
N7 C94 1.46(4) . ?
N7 C95 1.49(4) . ?
N8 C63 1.33(2) . ?
N8 C66 1.40(2) . ?
N8 C67 1.48(2) . ?
N9 C36 1.35(2) . ?
N9 C71 1.43(3) . ?
N9 C76 1.45(3) . ?
N10 C75 1.54(3) . ?
N10 C77 1.50(3) . ?
N10 C79 1.49(4) . ?
N11 C84 1.42(2) . ?
N11 C85 1.29(2) . ?
N11 C91 1.50(3) . ?
N12 C26 1.50(3) . ?
N12 C86 1.42(2) . ?
N12 C93 1.41(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C95 1.57(4) . ?
C36 C70 1.45(3) . ?
C36 C73 1.34(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.476(2) . ?
C50 C74 1.41(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.3847(19) . ?
C52 H52 0.9300 . ?
C52 C53 1.3008(18) . ?
C53 H53 0.9300 . ?
C53 C54 1.3672(19) . ?
C54 H54 0.9300 . ?
C54 C74 1.36(3) . ?
C55 C56 1.41(3) . ?
C55 C60 1.32(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.34(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.389(2) . ?
C58 H58 0.9300 . ?
C58 C59 1.393(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.439(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.469(2) . ?
C62 C63 1.3732(19) . ?
C62 C65 1.425(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.454(2) . ?
C64 C66 1.395(2) . ?
C64 C72 1.37(3) . ?
C66 C70 1.39(2) . ?
C67 H67 0.9800 . ?
C67 C68 1.60(3) . ?
C67 C69 1.44(3) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C79 1.52(3) . ?
C72 H72 0.9300 . ?
C72 C73 1.38(3) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.51(3) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C81 1.39(2) . ?
C78 C83 1.46(2) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C81 C82 1.516(5) . ?
C81 C85 1.405(5) . ?
C83 C84 1.443(5) . ?
C83 C96 1.34(3) . ?
C84 C87 1.406(5) . ?
C85 H85 0.9300 . ?
C86 C87 1.355(4) . ?
C86 C88 1.407(5) . ?
C88 C96 1.32(2) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C91 1.51(3) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C90 C91 1.50(3) . ?
C91 H91 0.9800 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.54(4) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 H96 0.9300 . ?

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
O1 Sn1 O3 83.6(6) . . ?
O1 Sn1 O4 160.0(6) . . ?
O1 Sn1 O6 81.8(7) . . ?
O1 Sn1 C1 95.8(5) . . ?
O1 Sn1 C7 96.1(5) . . ?
O3 Sn1 O6 78.0(5) . . ?
O3 Sn1 C1 89.1(4) . . ?
O3 Sn1 C7 168.3(4) . . ?
O4 Sn1 O3 81.6(7) . . ?
O4 Sn1 O6 82.1(7) . . ?
O4 Sn1 C1 97.2(5) . . ?
O4 Sn1 C7 95.7(6) . . ?
C1 Sn1 O6 167.1(4) . . ?
C1 Sn1 C7 102.5(2) . . ?
C7 Sn1 O6 90.4(4) . . ?
C80 O1 Sn1 130.7(16) . . ?
C13 O3 Sn1 125.6(10) . . ?
C31 O4 Sn1 129.6(14) . . ?
C33 O6 Sn1 123.1(11) . . ?
C40 O7 C39 110.8(16) . . ?
C21 O8 C22 109.8(12) . . ?
C15 N1 C16 122.7(15) . . ?
C15 N1 C23 120.7(15) . . ?
C16 N1 C23 115.8(14) . . ?
C20 N2 C25 118.4(19) . . ?
C20 N2 C30 118.0(16) . . ?
C25 N2 C30 111.5(14) . . ?
C27 N3 C29 106.9(18) . . ?
C27 N3 C28 104(3) . . ?
C29 N3 C28 111(3) . . ?
C34 N4 C37 117.1(16) . . ?
C41 N4 C34 119.1(16) . . ?
C41 N4 C37 123.7(17) . . ?
C44 N5 C45 115.4(19) . . ?
C49 N5 C44 117(2) . . ?
C49 N5 C45 113(2) . . ?
C47 N6 C46 112(3) . . ?
C48 N6 C46 114(3) . . ?
C48 N6 C47 110(3) . . ?
C2 C1 Sn1 117.68(14) . . ?
C6 C1 Sn1 123.12(13) . . ?
C6 C1 C2 119.1 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 118.7 . . ?
C3 C4 C5 122.7 . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.4 . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 120.2 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 Sn1 117.65(14) . . ?
C12 C7 Sn1 124.67(14) . . ?
C12 C7 C8 117.7 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.9 . . ?
C8 C9 C10 118.3 . . ?
C10 C9 H9 120.9 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 121.3 . . ?
C10 C11 C12 117.5 . . ?
C12 C11 H11 121.3 . . ?
C7 C12 C11 124.0 . . ?
C7 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
O3 C13 C14 127.5(7) . . ?
O3 C13 C17 118.0(7) . . ?
C14 C13 C17 114.4 . . ?
C13 C14 C80 122.6(10) . . ?
C15 C14 C13 119.2 . . ?
C15 C14 C80 117.5(10) . . ?
N1 C15 C14 124.1(9) . . ?
N1 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
N1 C16 C17 115.5(9) . . ?
C21 C16 N1 122.2(9) . . ?
C21 C16 C17 122.3 . . ?
C16 C17 C13 123.7 . . ?
C18 C17 C13 120.2 . . ?
C18 C17 C16 116.0 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 F4 117.6(6) . . ?
C18 C19 C20 126.6 . . ?
C20 C19 F4 115.7(6) . . ?
N2 C20 C19 121.6(10) . . ?
N2 C20 C21 124.0(10) . . ?
C19 C20 C21 114.3 . . ?
O8 C21 C16 121.2(8) . . ?
O8 C21 C20 117.7(8) . . ?
C16 C21 C20 120.5 . . ?
O8 C22 H22A 109.9 . . ?
O8 C22 H22B 109.9 . . ?
O8 C22 C23 108.9(8) . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
N1 C23 C22 103.7(8) . . ?
N1 C23 H23 107.3 . . ?
C22 C23 H23 107.3 . . ?
C24 C23 N1 112.0(9) . . ?
C24 C23 C22 118.7 . . ?
C24 C23 H23 107.3 . . ?
C23 C24 H24A 109.5 . . ?
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 . . ?
N2 C25 H25A 110.9 . . ?
N2 C25 H25B 110.9 . . ?
N2 C25 C27 104.4(10) . . ?
H25A C25 H25B 108.9 . . ?
C27 C25 H25A 110.9 . . ?
C27 C25 H25B 110.9 . . ?
N3 C27 C25 109.6(13) . . ?
N3 C27 H27A 109.8 . . ?
N3 C27 H27B 109.8 . . ?
C25 C27 H27A 109.8 . . ?
C25 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
N3 C29 H29A 110.3 . . ?
N3 C29 H29B 110.3 . . ?
N3 C29 C30 107.2(13) . . ?
H29A C29 H29B 108.5 . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
N2 C30 C29 104.4(9) . . ?
N2 C30 H30A 110.9 . . ?
N2 C30 H30B 110.9 . . ?
C29 C30 H30A 110.9 . . ?
C29 C30 H30B 110.9 . . ?
H30A C30 H30B 108.9 . . ?
O4 C31 O5 121.0(14) . . ?
O4 C31 C32 121.8(11) . . ?
O5 C31 C32 117.2(9) . . ?
C33 C32 C31 121.9 . . ?
C34 C32 C31 119.1 . . ?
C34 C32 C33 119.0 . . ?
O6 C33 C32 128.9(8) . . ?
O6 C33 C35 115.0(8) . . ?
C32 C33 C35 116.1 . . ?
N4 C34 C32 124.2(9) . . ?
N4 C34 H34 117.9 . . ?
C32 C34 H34 117.9 . . ?
C41 C35 C33 118.8(7) . . ?
C42 C35 C33 121.4(7) . . ?
C42 C35 C41 119.4(13) . . ?
N4 C37 H37 111.0 . . ?
N4 C37 C38 108.1(8) . . ?
N4 C37 C39 104.0(15) . . ?
C38 C37 H37 111.0 . . ?
C38 C37 C39 111.4(10) . . ?
C39 C37 H37 111.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C39 C37 112.7(18) . . ?
O7 C39 H39A 109.1 . . ?
O7 C39 H39B 109.1 . . ?
C37 C39 H39A 109.1 . . ?
C37 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
O7 C40 C41 122.3(12) . . ?
O7 C40 C44 121.1(12) . . ?
C44 C40 C41 116.4 . . ?
N4 C41 C35 122.5(15) . . ?
N4 C41 C40 116.9(13) . . ?
C35 C41 C40 120.6(8) . . ?
C35 C42 H42 120.4 . . ?
C43 C42 C35 119.2(7) . . ?
C43 C42 H42 120.4 . . ?
F3 C43 C44 115.6(10) . . ?
C42 C43 F3 120.2(10) . . ?
C42 C43 C44 123.8 . . ?
C40 C44 N5 122.5(12) . . ?
C40 C44 C43 119.8 . . ?
C43 C44 N5 117.3(12) . . ?
N5 C45 H45A 110.5 . . ?
N5 C45 H45B 110.5 . . ?
N5 C45 C46 106(2) . . ?
H45A C45 H45B 108.7 . . ?
C46 C45 H45A 110.5 . . ?
C46 C45 H45B 110.5 . . ?
N6 C46 C45 106(2) . . ?
N6 C46 H46A 110.4 . . ?
N6 C46 H46B 110.4 . . ?
C45 C46 H46A 110.4 . . ?
C45 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
N6 C47 H47A 109.5 . . ?
N6 C47 H47B 109.5 . . ?
N6 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C48 H48A 108.5 . . ?
N6 C48 H48B 108.5 . . ?
N6 C48 C49 115(3) . . ?
H48A C48 H48B 107.5 . . ?
C49 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
N5 C49 C48 111(2) . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
O1 C80 C14 120.2(19) . . ?
O2 C80 O1 122(2) . . ?
O2 C80 C14 116(2) . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O9 Sn2 O11 85.3(6) . . ?
O9 Sn2 O12 167.8(6) . . ?
O9 Sn2 O13 86.9(6) . . ?
O9 Sn2 C55 95.3(9) . . ?
O9 Sn2 C74 91.2(11) . . ?
O11 Sn2 O13 75.6(5) . . ?
O12 Sn2 O11 86.0(8) . . ?
O12 Sn2 O13 82.7(7) . . ?
C55 Sn2 O11 91.1(6) . . ?
C55 Sn2 O12 93.4(10) . . ?
C55 Sn2 O13 166.4(7) . . ?
C74 Sn2 O11 166.8(7) . . ?
C74 Sn2 O12 95.4(12) . . ?
C74 Sn2 O13 91.5(7) . . ?
C74 Sn2 C55 101.9(8) . . ?
C82 O9 Sn2 132.5(12) . . ?
C78 O11 Sn2 122.5(14) . . ?
C61 O12 Sn2 128.4(16) . . ?
C65 O13 Sn2 125.2(10) . . ?
C87 O15 C89 113.1(15) . . ?
C70 O16 C69 113.3(19) . . ?
C94 N7 C92 111(3) . . ?
C94 N7 C95 110(3) . . ?
C95 N7 C92 100(3) . . ?
C63 N8 C66 116.3(14) . . ?
C63 N8 C67 127.9(16) . . ?
C66 N8 C67 115.4(14) . . ?
C36 N9 C71 123(2) . . ?
C36 N9 C76 118(2) . . ?
C71 N9 C76 112(2) . . ?
C77 N10 C75 107(3) . . ?
C79 N10 C75 113(3) . . ?
C79 N10 C77 109(3) . . ?
C84 N11 C91 117.5(18) . . ?
C85 N11 C84 119.6(14) . . ?
C85 N11 C91 122.4(19) . . ?
C86 N12 C26 117(2) . . ?
C93 N12 C26 110(2) . . ?
C93 N12 C86 121(2) . . ?
N12 C26 H26A 110.0 . . ?
N12 C26 H26B 110.0 . . ?
N12 C26 C95 108(3) . . ?
H26A C26 H26B 108.4 . . ?
C95 C26 H26A 110.0 . . ?
C95 C26 H26B 110.0 . . ?
N9 C36 C70 117.4(16) . . ?
C73 C36 N9 130.2(19) . . ?
C73 C36 C70 112.3(17) . . ?
C51 C50 H50 121.1 . . ?
C74 C50 H50 121.1 . . ?
C74 C50 C51 117.9(12) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 C50 118.1 . . ?
C52 C51 H51 120.9 . . ?
C51 C52 H52 118.0 . . ?
C53 C52 C51 123.9 . . ?
C53 C52 H52 118.0 . . ?
C52 C53 H53 122.0 . . ?
C52 C53 C54 116.0 . . ?
C54 C53 H53 122.0 . . ?
C53 C54 H54 115.7 . . ?
C74 C54 C53 128.7(12) . . ?
C74 C54 H54 115.7 . . ?
C56 C55 Sn2 120.4(16) . . ?
C60 C55 Sn2 122.2(13) . . ?
C60 C55 C56 116.6(17) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 122(2) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 118.6 . . ?
C56 C57 C58 122.9(11) . . ?
C58 C57 H57 118.6 . . ?
C57 C58 H58 121.8 . . ?
C57 C58 C59 116.4 . . ?
C59 C58 H58 121.8 . . ?
C58 C59 H59 120.6 . . ?
C58 C59 C60 118.8 . . ?
C60 C59 H59 120.6 . . ?
C55 C60 C59 123.0(9) . . ?
C55 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
O12 C61 O14 118.5(17) . . ?
O12 C61 C62 124.9(13) . . ?
O14 C61 C62 116.6(10) . . ?
C63 C62 C61 118.7 . . ?
C63 C62 C65 117.4 . . ?
C65 C62 C61 123.1 . . ?
N8 C63 C62 128.1(9) . . ?
N8 C63 H63 115.9 . . ?
C62 C63 H63 115.9 . . ?
C66 C64 C65 122.1 . . ?
C72 C64 C65 118.7(11) . . ?
C72 C64 C66 118.4(11) . . ?
O13 C65 C62 126.9(7) . . ?
O13 C65 C64 118.0(7) . . ?
C62 C65 C64 115.1 . . ?
C64 C66 N8 119.9(8) . . ?
C70 C66 N8 118.9(15) . . ?
C70 C66 C64 121.2(12) . . ?
N8 C67 H67 110.8 . . ?
N8 C67 C68 108.2(13) . . ?
C68 C67 H67 110.8 . . ?
C69 C67 N8 110.2(15) . . ?
C69 C67 H67 110.8 . . ?
C69 C67 C68 106.0(18) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O16 C69 H69A 110.7 . . ?
O16 C69 H69B 110.7 . . ?
C67 C69 O16 105(2) . . ?
C67 C69 H69A 110.7 . . ?
C67 C69 H69B 110.7 . . ?
H69A C69 H69B 108.8 . . ?
O16 C70 C36 116.7(19) . . ?
O16 C70 C66 122(2) . . ?
C66 C70 C36 121.0(19) . . ?
N9 C71 H71A 108.7 . . ?
N9 C71 H71B 108.7 . . ?
N9 C71 C79 114(2) . . ?
H71A C71 H71B 107.6 . . ?
C79 C71 H71A 108.7 . . ?
C79 C71 H71B 108.7 . . ?
C64 C72 H72 121.3 . . ?
C64 C72 C73 117(2) . . ?
C73 C72 H72 121.3 . . ?
C36 C73 F2 115(2) . . ?
C36 C73 C72 129(3) . . ?
C72 C73 F2 116(2) . . ?
C50 C74 Sn2 121(2) . . ?
C54 C74 Sn2 124(2) . . ?
C54 C74 C50 115.0(18) . . ?
N10 C75 H75A 109.5 . . ?
N10 C75 H75B 109.5 . . ?
N10 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N9 C76 H76A 109.5 . . ?
N9 C76 H76B 109.5 . . ?
N9 C76 C77 111(3) . . ?
H76A C76 H76B 108.1 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
N10 C77 C76 115(3) . . ?
N10 C77 H77A 108.6 . . ?
N10 C77 H77B 108.6 . . ?
C76 C77 H77A 108.6 . . ?
C76 C77 H77B 108.6 . . ?
H77A C77 H77B 107.5 . . ?
O11 C78 C81 124.7(18) . . ?
O11 C78 C83 114.8(17) . . ?
C81 C78 C83 120.4(16) . . ?
N10 C79 C71 108(2) . . ?
N10 C79 H79A 110.1 . . ?
N10 C79 H79B 110.1 . . ?
C71 C79 H79A 110.1 . . ?
C71 C79 H79B 110.1 . . ?
H79A C79 H79B 108.4 . . ?
C78 C81 C82 125.6(10) . . ?
C78 C81 C85 117.5(9) . . ?
C85 C81 C82 116.6 . . ?
O9 C82 C81 119.6(11) . . ?
O10 C82 O9 122.6(17) . . ?
O10 C82 C81 117.7(13) . . ?
C84 C83 C78 116.4(9) . . ?
C96 C83 C78 124.7(14) . . ?
C96 C83 C84 118.3(9) . . ?
N11 C84 C83 120.1(8) . . ?
C87 C84 N11 120.1(8) . . ?
C87 C84 C83 119.6 . . ?
N11 C85 C81 125.4(9) . . ?
N11 C85 H85 117.3 . . ?
C81 C85 H85 117.3 . . ?
C87 C86 N12 126.9(13) . . ?
C87 C86 C88 116.7 . . ?
C88 C86 N12 116.2(13) . . ?
O15 C87 C84 120.8(10) . . ?
C86 C87 O15 119.0(10) . . ?
C86 C87 C84 120.1 . . ?
F1 C88 C86 116.9(9) . . ?
C96 C88 F1 117.9(16) . . ?
C96 C88 C86 124.9(12) . . ?
O15 C89 H89A 109.7 . . ?
O15 C89 H89B 109.7 . . ?
O15 C89 C91 109.8(17) . . ?
H89A C89 H89B 108.2 . . ?
C91 C89 H89A 109.7 . . ?
C91 C89 H89B 109.7 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 C90 H90A 109.5 . . ?
C91 C90 H90B 109.5 . . ?
C91 C90 H90C 109.5 . . ?
N11 C91 C89 108(2) . . ?
N11 C91 C90 117(2) . . ?
N11 C91 H91 106.3 . . ?
C89 C91 H91 106.3 . . ?
C90 C91 C89 112(2) . . ?
C90 C91 H91 106.3 . . ?
N7 C92 H92A 109.5 . . ?
N7 C92 H92B 109.5 . . ?
N7 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N12 C93 H93A 110.1 . . ?
N12 C93 H93B 110.1 . . ?
N12 C93 C94 108(3) . . ?
H93A C93 H93B 108.4 . . ?
C94 C93 H93A 110.1 . . ?
C94 C93 H93B 110.1 . . ?
N7 C94 C93 107(3) . . ?
N7 C94 H94A 110.2 . . ?
N7 C94 H94B 110.2 . . ?
C93 C94 H94A 110.2 . . ?
C93 C94 H94B 110.2 . . ?
H94A C94 H94B 108.5 . . ?
N7 C95 C26 104(3) . . ?
N7 C95 H95A 110.9 . . ?
N7 C95 H95B 110.9 . . ?
C26 C95 H95A 110.9 . . ?
C26 C95 H95B 110.9 . . ?
H95A C95 H95B 108.9 . . ?
C83 C96 H96 119.9 . . ?
C88 C96 C83 120.2(19) . . ?
C88 C96 H96 119.9 . . ?

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 O1 C80 O2 -166(2) . . . . ?
Sn1 O1 C80 C14 28(3) . . . . ?
Sn1 O3 C13 C14 -25.6(15) . . . . ?
Sn1 O3 C13 C17 151.0(8) . . . . ?
Sn1 O4 C31 O5 -149.7(16) . . . . ?
Sn1 O4 C31 C32 32(2) . . . . ?
Sn1 O6 C33 C32 -26.6(15) . . . . ?
Sn1 O6 C33 C35 153.3(7) . . . . ?
Sn1 C1 C2 C3 -177.19(16) . . . . ?
Sn1 C1 C6 C5 -179.34(17) . . . . ?
Sn1 C7 C8 C9 178.05(15) . . . . ?
Sn1 C7 C12 C11 -178.76(17) . . . . ?
F3 C43 C44 N5 5.7(15) . . . . ?
F3 C43 C44 C40 179.1(14) . . . . ?
F4 C19 C20 N2 0.5(15) . . . . ?
F4 C19 C20 C21 178.5(7) . . . . ?
O3 C13 C14 C15 -179.3(8) . . . . ?
O3 C13 C14 C80 10.5(15) . . . . ?
O3 C13 C17 C16 177.9(8) . . . . ?
O3 C13 C17 C18 -5.1(8) . . . . ?
O4 C31 C32 C33 -8.3(11) . . . . ?
O4 C31 C32 C34 173.6(11) . . . . ?
O6 C33 C35 C41 176.2(12) . . . . ?
O6 C33 C35 C42 -10.4(11) . . . . ?
O5 C31 C32 C33 172.9(11) . . . . ?
O5 C31 C32 C34 -5.2(11) . . . . ?
O7 C40 C41 N4 -4.2(16) . . . . ?
O7 C40 C41 C35 176.8(16) . . . . ?
O7 C40 C44 N5 -2(2) . . . . ?
O7 C40 C44 C43 -175.0(14) . . . . ?
O8 C22 C23 N1 -67.5(11) . . . . ?
O8 C22 C23 C24 57.6(8) . . . . ?
N1 C16 C17 C13 1.0(11) . . . . ?
N1 C16 C17 C18 -176.1(11) . . . . ?
N1 C16 C21 O8 -0.4(14) . . . . ?
N1 C16 C21 C20 170.5(11) . . . . ?
N2 C20 C21 O8 0.0(18) . . . . ?
N2 C20 C21 C16 -171.1(13) . . . . ?
N2 C25 C27 N3 -62.0(17) . . . . ?
N3 C29 C30 N2 65.0(16) . . . . ?
N4 C37 C39 O7 -58(2) . . . . ?
N5 C45 C46 N6 60(3) . . . . ?
N6 C48 C49 N5 -49(4) . . . . ?
C1 C2 C3 C4 -2.8 . . . . ?
C2 C1 C6 C5 4.9 . . . . ?
C2 C3 C4 C5 3.0 . . . . ?
C3 C4 C5 C6 0.6 . . . . ?
C4 C5 C6 C1 -4.7 . . . . ?
C6 C1 C2 C3 -1.2 . . . . ?
C7 C8 C9 C10 -2.3 . . . . ?
C8 C7 C12 C11 0.6 . . . . ?
C8 C9 C10 C11 6.9 . . . . ?
C9 C10 C11 C12 -7.6 . . . . ?
C10 C11 C12 C7 3.8 . . . . ?
C12 C7 C8 C9 -1.4 . . . . ?
C13 C14 C15 N1 1.2(12) . . . . ?
C13 C14 C80 O1 -10(3) . . . . ?
C13 C14 C80 O2 -176.8(19) . . . . ?
C13 C17 C18 C19 -177.6 . . . . ?
C14 C13 C17 C16 -5.2 . . . . ?
C14 C13 C17 C18 171.9 . . . . ?
C15 N1 C16 C17 5(2) . . . . ?
C15 N1 C16 C21 -176.6(12) . . . . ?
C15 N1 C23 C22 -151.5(15) . . . . ?
C15 N1 C23 C24 79.3(18) . . . . ?
C15 C14 C80 O1 179.4(18) . . . . ?
C15 C14 C80 O2 13(3) . . . . ?
C16 N1 C15 C14 -6(2) . . . . ?
C16 N1 C23 C22 38.8(16) . . . . ?
C16 N1 C23 C24 -90.4(15) . . . . ?
C16 C17 C18 C19 -0.3 . . . . ?
C17 C13 C14 C15 4.0 . . . . ?
C17 C13 C14 C80 -166.1(13) . . . . ?
C17 C16 C21 O8 178.3(10) . . . . ?
C17 C16 C21 C20 -10.9 . . . . ?
C17 C18 C19 F4 176.2(8) . . . . ?
C17 C18 C19 C20 1.3 . . . . ?
C18 C19 C20 N2 175.5(13) . . . . ?
C18 C19 C20 C21 -6.5 . . . . ?
C19 C20 C21 O8 -177.9(10) . . . . ?
C19 C20 C21 C16 10.9 . . . . ?
C20 N2 C25 C27 -159.8(15) . . . . ?
C20 N2 C30 C29 156.2(16) . . . . ?
C21 O8 C22 C23 63.1(14) . . . . ?
C21 C16 C17 C13 -177.7 . . . . ?
C21 C16 C17 C18 5.1 . . . . ?
C22 O8 C21 C16 -27.6(17) . . . . ?
C22 O8 C21 C20 161.2(8) . . . . ?
C23 N1 C15 C14 -174.9(9) . . . . ?
C23 N1 C16 C17 174.1(10) . . . . ?
C23 N1 C16 C21 -7(2) . . . . ?
C25 N2 C20 C19 86.4(19) . . . . ?
C25 N2 C20 C21 -91.4(18) . . . . ?
C25 N2 C30 C29 -61.7(17) . . . . ?
C27 N3 C29 C30 -72(2) . . . . ?
C29 N3 C27 C25 70(2) . . . . ?
C30 N2 C20 C19 -134.2(13) . . . . ?
C30 N2 C20 C21 48(2) . . . . ?
C30 N2 C25 C27 58.3(16) . . . . ?
C31 C32 C33 O6 7.5(9) . . . . ?
C31 C32 C33 C35 -172.4 . . . . ?
C31 C32 C34 N4 175.3(11) . . . . ?
C32 C33 C35 C41 -3.9(8) . . . . ?
C32 C33 C35 C42 169.5(8) . . . . ?
C33 C32 C34 N4 -2.9(11) . . . . ?
C33 C35 C41 N4 -1(2) . . . . ?
C33 C35 C41 C40 177.9(5) . . . . ?
C33 C35 C42 C43 -175.0(5) . . . . ?
C34 N4 C37 C38 85.8(15) . . . . ?
C34 N4 C37 C39 -155.7(15) . . . . ?
C34 N4 C41 C35 4(3) . . . . ?
C34 N4 C41 C40 -174.8(11) . . . . ?
C34 C32 C33 O6 -174.4(9) . . . . ?
C34 C32 C33 C35 5.7 . . . . ?
C35 C42 C43 F3 175.7(16) . . . . ?
C35 C42 C43 C44 3.6(8) . . . . ?
C37 N4 C34 C32 -178.7(8) . . . . ?
C37 N4 C41 C35 -179.6(13) . . . . ?
C37 N4 C41 C40 1(2) . . . . ?
C38 C37 C39 O7 58(2) . . . . ?
C39 O7 C40 C41 -26(2) . . . . ?
C39 O7 C40 C44 160.3(15) . . . . ?
C40 O7 C39 C37 59(2) . . . . ?
C41 N4 C34 C32 -2(2) . . . . ?
C41 N4 C37 C38 -90.4(19) . . . . ?
C41 N4 C37 C39 28(2) . . . . ?
C41 C35 C42 C43 -1.6(16) . . . . ?
C41 C40 C44 N5 -176.5(14) . . . . ?
C41 C40 C44 C43 10.5 . . . . ?
C42 C35 C41 N4 -174.7(16) . . . . ?
C42 C35 C41 C40 4.3(16) . . . . ?
C42 C43 C44 N5 178.2(14) . . . . ?
C42 C43 C44 C40 -8.5 . . . . ?
C44 N5 C45 C46 156.8(19) . . . . ?
C44 N5 C49 C48 -166(2) . . . . ?
C44 C40 C41 N4 170.3(18) . . . . ?
C44 C40 C41 C35 -8.7(8) . . . . ?
C45 N5 C44 C40 44(3) . . . . ?
C45 N5 C44 C43 -142.8(16) . . . . ?
C45 N5 C49 C48 56(3) . . . . ?
C46 N6 C48 C49 50(4) . . . . ?
C47 N6 C46 C45 179(2) . . . . ?
C47 N6 C48 C49 176(3) . . . . ?
C48 N6 C46 C45 -56(3) . . . . ?
C49 N5 C44 C40 -93(2) . . . . ?
C49 N5 C44 C43 80(2) . . . . ?
C49 N5 C45 C46 -64(3) . . . . ?
C80 C14 C15 N1 171.8(18) . . . . ?
C28 N3 C27 C25 -173(2) . . . . ?
C28 N3 C29 C30 175(2) . . . . ?
Sn2 O9 C82 O10 178.7(15) . . . . ?
Sn2 O9 C82 C81 0(2) . . . . ?
Sn2 O11 C78 C81 -34(3) . . . . ?
Sn2 O11 C78 C83 141.2(13) . . . . ?
Sn2 O12 C61 O14 -154.1(18) . . . . ?
Sn2 O12 C61 C62 26(2) . . . . ?
Sn2 O13 C65 C62 -18.0(15) . . . . ?
Sn2 O13 C65 C64 160.5(6) . . . . ?
Sn2 C55 C56 C57 -172.8(16) . . . . ?
Sn2 C55 C60 C59 176.2(9) . . . . ?
F1 C88 C96 C83 174.0(14) . . . . ?
O11 C78 C81 C82 8(3) . . . . ?
O11 C78 C81 C85 -177.7(16) . . . . ?
O11 C78 C83 C84 -179.1(13) . . . . ?
O11 C78 C83 C96 -8(3) . . . . ?
O12 C61 C62 C63 167.1(14) . . . . ?
O12 C61 C62 C65 -2.4(14) . . . . ?
O14 C61 C62 C63 -13.0(14) . . . . ?
O14 C61 C62 C65 177.4(14) . . . . ?
O15 C89 C91 N11 -59(2) . . . . ?
O15 C89 C91 C90 72(2) . . . . ?
N8 C66 C70 O16 0(3) . . . . ?
N8 C66 C70 C36 -179.2(16) . . . . ?
N8 C67 C69 O16 65(2) . . . . ?
N9 C36 C70 O16 -2(3) . . . . ?
N9 C36 C70 C66 177.7(17) . . . . ?
N9 C36 C73 F2 -2(3) . . . . ?
N9 C36 C73 C72 177(3) . . . . ?
N9 C71 C79 N10 59(4) . . . . ?
N9 C76 C77 N10 -51(4) . . . . ?
N11 C84 C87 O15 -7.4(14) . . . . ?
N11 C84 C87 C86 173.0(11) . . . . ?
N12 C26 C95 N7 61(3) . . . . ?
N12 C86 C87 O15 8.9(18) . . . . ?
N12 C86 C87 C84 -171.4(15) . . . . ?
N12 C86 C88 F1 -1.3(16) . . . . ?
N12 C86 C88 C96 173(2) . . . . ?
N12 C93 C94 N7 -63(4) . . . . ?
C26 N12 C86 C87 22(3) . . . . ?
C26 N12 C86 C88 -153(2) . . . . ?
C26 N12 C93 C94 62(3) . . . . ?
C36 N9 C71 C79 152(3) . . . . ?
C36 N9 C76 C77 -158(2) . . . . ?
C50 C51 C52 C53 4.9 . . . . ?
C51 C50 C74 Sn2 175.4(10) . . . . ?
C51 C50 C74 C54 -5(2) . . . . ?
C51 C52 C53 C54 -6.5 . . . . ?
C52 C53 C54 C74 2.0(16) . . . . ?
C53 C54 C74 Sn2 -176.6(7) . . . . ?
C53 C54 C74 C50 4(3) . . . . ?
C55 C56 C57 C58 -4(3) . . . . ?
C56 C55 C60 C59 6(3) . . . . ?
C56 C57 C58 C59 7.1(14) . . . . ?
C57 C58 C59 C60 -3.5 . . . . ?
C58 C59 C60 C55 -3.3(15) . . . . ?
C60 C55 C56 C57 -3(4) . . . . ?
C61 C62 C63 N8 178.8(13) . . . . ?
C61 C62 C65 O13 -1.0(9) . . . . ?
C61 C62 C65 C64 -179.5 . . . . ?
C63 N8 C66 C64 3(2) . . . . ?
C63 N8 C66 C70 -174.9(15) . . . . ?
C63 N8 C67 C68 25(3) . . . . ?
C63 N8 C67 C69 141(2) . . . . ?
C63 C62 C65 O13 -170.6(9) . . . . ?
C63 C62 C65 C64 10.8 . . . . ?
C64 C66 C70 O16 -178.2(17) . . . . ?
C64 C66 C70 C36 3(3) . . . . ?
C64 C72 C73 F2 -173.8(18) . . . . ?
C64 C72 C73 C36 7(4) . . . . ?
C65 C62 C63 N8 -11.0(13) . . . . ?
C65 C64 C66 N8 -2.3(11) . . . . ?
C65 C64 C66 C70 175.9(13) . . . . ?
C65 C64 C72 C73 179.3(17) . . . . ?
C66 N8 C63 C62 3(2) . . . . ?
C66 N8 C67 C68 -161.3(16) . . . . ?
C66 N8 C67 C69 -46(3) . . . . ?
C66 C64 C65 O13 176.4(8) . . . . ?
C66 C64 C65 C62 -4.9 . . . . ?
C66 C64 C72 C73 -10(3) . . . . ?
C67 N8 C63 C62 176.7(12) . . . . ?
C67 N8 C66 C64 -170.7(9) . . . . ?
C67 N8 C66 C70 11(3) . . . . ?
C68 C67 C69 O16 -177.7(18) . . . . ?
C69 O16 C70 C36 -158(2) . . . . ?
C69 O16 C70 C66 23(3) . . . . ?
C70 O16 C69 C67 -54(3) . . . . ?
C70 C36 C73 F2 -178.2(19) . . . . ?
C70 C36 C73 C72 1(4) . . . . ?
C71 N9 C36 C70 -64(3) . . . . ?
C71 N9 C36 C73 120(3) . . . . ?
C71 N9 C76 C77 51(4) . . . . ?
C72 C64 C65 O13 -13.4(14) . . . . ?
C72 C64 C65 C62 165.3(13) . . . . ?
C72 C64 C66 N8 -172.6(17) . . . . ?
C72 C64 C66 C70 5.7(17) . . . . ?
C73 C36 C70 O16 175(2) . . . . ?
C73 C36 C70 C66 -6(3) . . . . ?
C74 C50 C51 C52 1.3(13) . . . . ?
C75 N10 C77 C76 176(3) . . . . ?
C75 N10 C79 C71 -174(3) . . . . ?
C76 N9 C36 C70 148(3) . . . . ?
C76 N9 C36 C73 -28(4) . . . . ?
C76 N9 C71 C79 -58(4) . . . . ?
C77 N10 C79 C71 -55(4) . . . . ?
C78 C81 C82 O9 11.8(14) . . . . ?
C78 C81 C82 O10 -167(2) . . . . ?
C78 C81 C85 N11 -3.3(17) . . . . ?
C78 C83 C84 N11 -3.9(16) . . . . ?
C78 C83 C84 C87 171.0(12) . . . . ?
C78 C83 C96 C88 -169.2(15) . . . . ?
C79 N10 C77 C76 54(4) . . . . ?
C81 C78 C83 C84 -3(2) . . . . ?
C81 C78 C83 C96 167.9(16) . . . . ?
C82 C81 C85 N11 171.6(12) . . . . ?
C83 C78 C81 C82 -167.6(11) . . . . ?
C83 C78 C81 C85 7(2) . . . . ?
C83 C84 C87 O15 177.7(13) . . . . ?
C83 C84 C87 C86 -1.9 . . . . ?
C84 N11 C85 C81 -4(2) . . . . ?
C84 N11 C91 C89 28(3) . . . . ?
C84 N11 C91 C90 -100(3) . . . . ?
C84 C83 C96 C88 2(3) . . . . ?
C85 N11 C84 C83 8(2) . . . . ?
C85 N11 C84 C87 -167.4(11) . . . . ?
C85 N11 C91 C89 -161(2) . . . . ?
C85 N11 C91 C90 72(3) . . . . ?
C85 C81 C82 O9 -162.7(13) . . . . ?
C85 C81 C82 O10 18.4(15) . . . . ?
C86 N12 C26 C95 154(2) . . . . ?
C86 N12 C93 C94 -156(2) . . . . ?
C86 C88 C96 C83 0(3) . . . . ?
C87 O15 C89 C91 59(3) . . . . ?
C87 C86 C88 F1 -176.6(14) . . . . ?
C87 C86 C88 C96 -2.4(15) . . . . ?
C88 C86 C87 O15 -176.3(13) . . . . ?
C88 C86 C87 C84 3.3 . . . . ?
C89 O15 C87 C84 -25(2) . . . . ?
C89 O15 C87 C86 154.5(11) . . . . ?
C91 N11 C84 C83 179.5(15) . . . . ?
C91 N11 C84 C87 5(2) . . . . ?
C91 N11 C85 C81 -175.5(16) . . . . ?
C92 N7 C94 C93 176(3) . . . . ?
C92 N7 C95 C26 179(2) . . . . ?
C93 N12 C26 C95 -63(3) . . . . ?
C93 N12 C86 C87 -117(2) . . . . ?
C93 N12 C86 C88 68(3) . . . . ?
C94 N7 C95 C26 -64(4) . . . . ?
C95 N7 C94 C93 66(4) . . . . ?
C96 C83 C84 N11 -175.6(16) . . . . ?
C96 C83 C84 C87 -0.7(13) . . . . ?

_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 0.205 0.655 0.234 94.2 25.2 ?
2 0.256 0.522 0.002 46.9 14.2 ?
3 0.270 0.501 0.521 87.1 19.4 ?
4 0.327 0.840 0.727 31.6 0.0 ?
5 0.334 0.366 0.742 15.1 0.3 ?
6 0.730 0.001 0.479 87.1 21.9 ?
7 0.744 0.022 -0.002 46.9 13.1 ?
8 0.673 0.340 0.273 31.6 0.0 ?
9 0.666 0.866 0.258 15.1 0.5 ?
10 0.795 0.155 0.766 94.2 25.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.721
####################################################################### 
# 
# 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_exp_11699_sq
_database_code_depnum_ccdc_archive 'CCDC 2123930'
loop_
_audit_author_name
_audit_author_address
'Qiang Guo'
;Liaocheng University
China
;
_audit_update_record             
;
2022-01-23 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C80 H100 F4 N12 O18 Sn4, 1[toluene], 1[toluene], 1[CH2Cl2]'
_chemical_formula_sum            'C95 H118 F4 N12 O18 Sn4 Cl2'
_chemical_formula_weight         2337.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0955(12)
_cell_length_b                   14.5163(12)
_cell_length_c                   25.490(2)
_cell_angle_alpha                94.439(7)
_cell_angle_beta                 103.642(7)
_cell_angle_gamma                106.899(7)
_cell_volume                     4789.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2629
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.2290
_cell_measurement_theta_min      3.4280
_shelx_estimated_absorpt_T_max   0.333
_shelx_estimated_absorpt_T_min   0.208
_exptl_absorpt_coefficient_mu    9.397
_exptl_absorpt_correction_T_max  0.224
_exptl_absorpt_correction_T_min  0.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.2007
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31921
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.048
_diffrn_reflns_theta_max         66.048
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -33.00   1.00    1.00    --    0.00 178.00  30.00   43
  2  ω     30.00  62.00   1.00    1.00    --    0.00  77.00 -60.00   32
  3  ω    -19.00  68.00   1.00    1.00    --    0.00  57.00-150.00   87
  4  ω    -15.00  25.00   1.00    1.00    --    0.00  77.00 -60.00   40
  5  ω    -10.00  68.00   1.00    6.00    --   54.63 -57.00   0.00   78
  6  ω     46.00  73.00   1.00    6.00    --   54.63-125.00-180.00   27
  7  ω     62.00 122.00   1.00    6.00    --   54.63  57.00 -30.00   60
  8  ω     -8.00  76.00   1.00    6.00    --   54.63 -57.00  90.00   84
  9  ω     39.00  67.00   1.00    6.00    --   54.63 -99.00-150.00   28
 10  ω     32.00 121.00   1.00    6.00    --   54.63  37.00 -60.00   89
 11  ω     47.00 102.00   1.00    6.00    --   54.63  57.00-150.00   55
 12  ω     30.00  95.00   1.00    6.00    --   54.63 -99.00 -60.00   65
 13  ω     71.00 111.00   1.00    6.00    --   54.63  57.00  60.00   40
 14  ω     43.00 132.00   1.00    6.00    --  109.26 -63.00-120.00   89
 15  ω    108.00 135.00   1.00    6.00    --  109.26 111.00  30.00   27
 16  ω     47.00 113.00   1.00    6.00    --  109.26-111.00 -90.00   66
 17  ω     84.00 170.00   1.00    6.00    --  109.26  77.00 -60.00   86
 18  ω     74.00 101.00   1.00    6.00    --  109.26-111.00   0.00   27
 19  ω     37.00 113.00   1.00    6.00    --  109.26-111.00  60.00   76
 20  ω    150.00 176.00   1.00    6.00    --  109.26  63.00 120.00   26
 21  ω    103.00 129.00   1.00    6.00    --  109.26  63.00 120.00   26
 22  ω    107.00 142.00   1.00    6.00    --  109.26 -85.00  82.00   35
 23  ω     87.00 164.00   1.00    6.00    --  109.26  37.00-150.00   77
 24  ω     60.00  87.00   1.00    6.00    --  109.26 -85.00  82.00   27
 25  ω     88.00 169.00   1.00    6.00    --  109.26  37.00  90.00   81
 26  ω     39.00 112.00   1.00    6.00    --  109.26-111.00-180.00   73
 27  ω     39.00 129.00   1.00    6.00    --  109.26 -50.00   0.00   90
 28  ω     49.00 132.00   1.00    6.00    --  109.26 -37.00 150.00   83
 29  ω    111.00 177.00   1.00    6.00    --  109.26  63.00 150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Gemini
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0988127000
_diffrn_orient_matrix_UB_12      0.0062560000
_diffrn_orient_matrix_UB_13      0.0438361000
_diffrn_orient_matrix_UB_21      0.0656899000
_diffrn_orient_matrix_UB_22      0.0570249000
_diffrn_orient_matrix_UB_23      -0.0346049000
_diffrn_orient_matrix_UB_31      -0.0011888000
_diffrn_orient_matrix_UB_32      0.0965507000
_diffrn_orient_matrix_UB_33      0.0290968000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4311
_reflns_number_total             16645
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         16645
_refine_ls_number_restraints     729
_refine_ls_R_factor_all          0.2021
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0002P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55-C54
 2.2 with sigma of 0.02
 N1-C2
 1.47 with sigma of 0.01
 C14-O1 = C76-O18
 1.43 with sigma of 0.01
 C14-C15 = C76-C77 = C77-C78
 1.53 with sigma of 0.01
 C76-C78
 2.54 with sigma of 0.02
 N12-C78
 2.47 with sigma of 0.02
 H36b-H75c_$1
 2.16 with sigma of 0.01
 C25-C26 = C26-C27 = C27-C28 = C28-C32 = C32-C33 = C33-C25
 1.39 with sigma of 0.01
 C5-C4
 1.54 with sigma of 0.02
 N2-C5
 1.4 with sigma of 0.01
3. Rigid bond restraints
 N1, C1, C15, C16, C76, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
4. 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
5.a Riding coordinates:
 C1(H1a,H1b,H1c), C16(H16a,H16b,H16c), C18(H18a,H18b,H18c), C19(H19a,H19b,
 H19c), C20(H20a,H20b,H20c), C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C38(H38a,
 H38b,H38c), C39(H39a,H39b,H39c), C40(H40a,H40b,H40c), C41(H41a,H41b,H41c),
 C42(H42a,H42b,H42c), C54(H54a,H54b,H54c), C60(H60a,H60b,H60c), C75(H75a,H75b,
 H75c), C78(H78a,H78b,H78c)
5.b :
 C6(C7,C8,C9,C10,C11,C12,C13,C14,C15,C16), C25(C26,C27,C28,C29,C30,C31,C32,C33,
 C34), C43(C44,C45,C46,C47,C48,C49,C50,C51,C52,C53), C61(C62,C63,C64,C65,C66,
 C67,C68,C69,C70,C71)
5.c Ternary CH refined with riding coordinates:
 C15(H15), C35(H35), C53(H53), C77(H77)
5.d Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C14(H14a,H14b), C21(H21a,
 H21b), C22(H22a,H22b), C23(H23a,H23b), C24(H24a,H24b), C34(H34a,H34b),
 C55(H55a,H55b), C56(H56a,H56b), C57(H57a,H57b), C58(H58a,H58b), C59(H59a,H59b),
  C71(H71a,H71b), C72(H72a,H72b), C73(H73a,H73b), C74(H74a,H74b), C76(H76a,H76b)
5.e Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C27(H27), C31(H31), C47(H47), C52(H52), C64(H64), C69(H69)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.73874(8) 1.01116(8) 0.30006(4) 0.0997(4) Uani 1 1 d . . . . .
Sn2 Sn 0.57944(8) 0.75730(7) 0.24787(5) 0.1099(4) Uani 1 1 d . U . . .
Sn3 Sn 0.90770(8) 1.18471(7) 0.23545(5) 0.1034(4) Uani 1 1 d . . . . .
Sn4 Sn 0.74888(9) 0.92956(8) 0.18164(4) 0.1053(4) Uani 1 1 d . U . . .
F1 F 0.2532(6) 0.2807(5) 0.2148(3) 0.113(3) Uani 1 1 d . U . . .
F2 F 0.3023(7) 0.3430(5) 0.3444(3) 0.135(3) Uani 1 1 d . U . . .
F3 F 1.1626(6) 1.6025(5) 0.1429(3) 0.116(3) Uani 1 1 d . U . . .
F4 F 1.2382(6) 1.6700(5) 0.2820(4) 0.147(3) Uani 1 1 d . U . . .
N1 N 0.2191(10) -0.0596(10) 0.1602(6) 0.160(4) Uani 1 1 d D U . . .
N2 N 0.2983(10) 0.1387(8) 0.1509(6) 0.132(3) Uani 1 1 d D U . . .
N3 N 0.5203(8) 0.4018(7) 0.0942(4) 0.098(3) Uani 1 1 d . U . . .
N4 N 0.1497(9) 0.2240(8) 0.4905(5) 0.100(3) Uani 1 1 d . U . . .
N5 N 0.2676(8) 0.3699(7) 0.4441(4) 0.096(3) Uani 1 1 d . U . . .
N6 N 0.4427(8) 0.7146(7) 0.4562(4) 0.097(3) Uani 1 1 d . U . . .
N7 N 1.2926(9) 1.7532(8) 0.0035(4) 0.101(3) Uani 1 1 d . U . . .
N8 N 1.2041(8) 1.5897(7) 0.0465(4) 0.092(3) Uani 1 1 d . U . . .
N9 N 1.0596(8) 1.2342(7) 0.0328(4) 0.093(3) Uani 1 1 d . U . . .
N10 N 1.2922(15) 2.0052(12) 0.3574(8) 0.207(5) Uani 1 1 d . U . . .
N11 N 1.1935(11) 1.7999(9) 0.3435(6) 0.163(4) Uani 1 1 d . U . . .
N12 N 0.9518(8) 1.5300(7) 0.3926(4) 0.096(3) Uani 1 1 d D U . . .
O1 O 0.4295(6) 0.2098(6) 0.0862(4) 0.134(3) Uani 1 1 d D U . . .
O2 O 0.6639(9) 0.6929(7) 0.0942(5) 0.187(5) Uani 1 1 d . U . . .
O3 O 0.6128(7) 0.7473(6) 0.1622(4) 0.120(3) Uani 1 1 d . U . . .
O4 O 0.4687(6) 0.6058(6) 0.1966(3) 0.101(3) Uani 1 1 d . U . . .
O5 O 0.6231(7) 0.8636(6) 0.3285(4) 0.115(3) Uani 1 1 d . U . . .
O6 O 0.4974(6) 0.6656(5) 0.3094(3) 0.096(3) Uani 1 1 d . U . . .
O7 O 0.6286(8) 0.9440(8) 0.4086(4) 0.162(5) Uani 1 1 d . U . . .
O8 O 0.3242(7) 0.5653(6) 0.4977(4) 0.124(3) Uani 1 1 d . U . . .
O9 O 0.6819(5) 0.8879(5) 0.2431(3) 0.072(2) Uani 1 1 d . . . . .
O10 O 0.8017(5) 1.0491(5) 0.2362(3) 0.064(2) Uani 1 1 d . U . . .
O11 O 0.8741(6) 1.0767(5) 0.1534(3) 0.097(3) Uani 1 1 d . U . . .
O12 O 0.9973(6) 1.2739(5) 0.1799(3) 0.090(3) Uani 1 1 d . U . . .
O13 O 0.8897(8) 0.9939(5) 0.0790(4) 0.130(4) Uani 1 1 d . U . . .
O14 O 1.1732(7) 1.3978(6) -0.0062(4) 0.108(3) Uani 1 1 d . U . . .
O15 O 1.0010(6) 1.3385(5) 0.2850(3) 0.081(2) Uani 1 1 d . U . . .
O16 O 0.8640(6) 1.1963(5) 0.3188(3) 0.085(2) Uani 1 1 d . U . . .
O17 O 0.8126(8) 1.2474(6) 0.3886(4) 0.141(4) Uani 1 1 d . U . . .
O18 O 1.0644(8) 1.7336(7) 0.4080(5) 0.149(3) Uani 1 1 d D U . . .
C1 C 0.1733(12) -0.1603(9) 0.1722(7) 0.193(6) Uani 1 1 d . U . . .
H1A H 0.121956 -0.200058 0.140435 0.290 Uiso 1 1 d R U . . .
H1B H 0.142516 -0.156908 0.201865 0.290 Uiso 1 1 d R U . . .
H1C H 0.227496 -0.188408 0.182295 0.290 Uiso 1 1 d R U . . .
C2 C 0.3280(11) -0.0084(11) 0.1736(7) 0.165(4) Uani 1 1 d D U . . .
H2A H 0.354834 0.001405 0.213039 0.198 Uiso 1 1 calc R U . . .
H2B H 0.360304 -0.050528 0.158382 0.198 Uiso 1 1 calc R U . . .
C3 C 0.3592(12) 0.0806(11) 0.1565(8) 0.166(4) Uani 1 1 d . U . . .
H3A H 0.424667 0.118201 0.181968 0.200 Uiso 1 1 calc R U . . .
H3B H 0.372504 0.068534 0.121431 0.200 Uiso 1 1 calc R U . . .
C4 C 0.1669(13) 0.0058(11) 0.1628(8) 0.170(4) Uani 1 1 d D U . . .
H4A H 0.152799 0.006268 0.198241 0.204 Uiso 1 1 calc R U . . .
H4B H 0.100802 -0.022812 0.135902 0.204 Uiso 1 1 calc R U . . .
C5 C 0.2013(11) 0.1040(11) 0.1561(8) 0.166(4) Uani 1 1 d D U . . .
H5A H 0.154367 0.113071 0.123868 0.200 Uiso 1 1 calc R U . . .
H5B H 0.196599 0.143511 0.187231 0.200 Uiso 1 1 calc R U . . .
C6 C 0.3400(6) 0.2397(5) 0.1529(4) 0.103(3) Uani 1 1 d G U . . .
C7 C 0.4078(5) 0.2771(4) 0.1206(3) 0.107(3) Uani 1 1 d G U . . .
C8 C 0.4538(3) 0.3762(3) 0.12345(19) 0.093(3) Uani 1 1 d G U . . .
C9 C 0.4329(4) 0.4377(4) 0.1570(2) 0.091(3) Uani 1 1 d G U . . .
C10 C 0.3615(6) 0.4066(5) 0.1860(3) 0.093(3) Uani 1 1 d G U . . .
H10 H 0.343969 0.451801 0.206459 0.112 Uiso 1 1 calc R U . . .
C11 C 0.5704(5) 0.4922(5) 0.0958(3) 0.102(3) Uani 1 1 d G U . . .
H11 H 0.618422 0.506424 0.075647 0.123 Uiso 1 1 calc R U . . .
C12 C 0.5570(6) 0.5742(5) 0.1271(3) 0.108(3) Uani 1 1 d G U . . .
C13 C 0.4858(5) 0.5467(4) 0.1639(3) 0.100(3) Uani 1 1 d G U . . .
C14 C 0.5374(6) 0.2542(5) 0.0835(4) 0.162(4) Uani 1 1 d DG U . . .
H14A H 0.583178 0.264221 0.119868 0.194 Uiso 1 1 calc R U . . .
H14B H 0.553997 0.208251 0.060401 0.194 Uiso 1 1 calc R U . . .
C15 C 0.5580(6) 0.3477(5) 0.0624(3) 0.136(4) Uani 1 1 d DG U . . .
H15 H 0.629276 0.378332 0.061515 0.163 Uiso 1 1 calc R U . . .
C16 C 0.4851(7) 0.3221(6) 0.0122(3) 0.241(8) Uani 1 1 d G U . . .
H16A H 0.517815 0.343849 -0.015704 0.361 Uiso 1 1 d R U . . .
H16B H 0.432806 0.352049 0.012867 0.361 Uiso 1 1 d R U . . .
H16C H 0.454247 0.252528 0.004577 0.361 Uiso 1 1 d R U . . .
C17 C 0.3189(10) 0.3140(9) 0.1845(6) 0.098(3) Uani 1 1 d . U . . .
C18 C 0.6882(10) 0.6922(8) 0.2783(5) 0.121(5) Uani 1 1 d . . . . .
H18A H 0.724234 0.684263 0.251527 0.182 Uiso 1 1 d R U . . .
H18B H 0.654975 0.629493 0.286647 0.182 Uiso 1 1 d R U . . .
H18C H 0.736265 0.732483 0.310937 0.182 Uiso 1 1 d R U . . .
C19 C 0.4504(8) 0.7915(7) 0.2232(5) 0.092(4) Uani 1 1 d . U . . .
H19A H 0.391984 0.735532 0.220854 0.138 Uiso 1 1 d R U . . .
H19B H 0.445994 0.811592 0.187944 0.138 Uiso 1 1 d R U . . .
H19C H 0.451154 0.843692 0.248984 0.138 Uiso 1 1 d R U . . .
C20 C 0.1046(10) 0.1183(9) 0.4983(5) 0.135(5) Uani 1 1 d . U . . .
H20A H 0.117626 0.114449 0.536666 0.202 Uiso 1 1 d R U . . .
H20B H 0.136126 0.078119 0.481556 0.202 Uiso 1 1 d R U . . .
H20C H 0.031706 0.096009 0.481646 0.202 Uiso 1 1 d R U . . .
C21 C 0.1253(10) 0.2229(9) 0.4331(5) 0.106(4) Uani 1 1 d . U . . .
H21A H 0.051466 0.193904 0.417612 0.127 Uiso 1 1 calc R U . . .
H21B H 0.158772 0.183001 0.416985 0.127 Uiso 1 1 calc R U . . .
C22 C 0.2587(11) 0.2616(10) 0.5116(5) 0.111(4) Uani 1 1 d . U . . .
H22A H 0.290309 0.223084 0.492997 0.133 Uiso 1 1 calc R U . . .
H22B H 0.277659 0.257004 0.550252 0.133 Uiso 1 1 calc R U . . .
C23 C 0.1602(10) 0.3265(9) 0.4191(5) 0.099(4) Uani 1 1 d . U . . .
H23A H 0.146261 0.323747 0.379748 0.119 Uiso 1 1 calc R U . . .
H23B H 0.122476 0.365275 0.432280 0.119 Uiso 1 1 calc R U . . .
C24 C 0.2962(10) 0.3623(9) 0.5042(5) 0.110(4) Uani 1 1 d . U . . .
H24A H 0.370429 0.387247 0.518859 0.132 Uiso 1 1 calc R U . . .
H24B H 0.266278 0.401342 0.523731 0.132 Uiso 1 1 calc R U . . .
C25 C 0.3169(5) 0.4535(5) 0.4232(3) 0.101(3) Uani 1 1 d DG U . . .
C26 C 0.3341(5) 0.4375(5) 0.3726(3) 0.098(3) Uani 1 1 d DG U . . .
C27 C 0.3924(5) 0.5125(5) 0.3527(3) 0.095(3) Uani 1 1 d DG U . . .
H27 H 0.409414 0.498363 0.320630 0.114 Uiso 1 1 calc R U . . .
C28 C 0.4269(4) 0.6083(4) 0.3783(2) 0.085(3) Uani 1 1 d DG U . . .
C29 C 0.4839(5) 0.6842(5) 0.3543(3) 0.093(3) Uani 1 1 d G U . . .
C30 C 0.5244(6) 0.7781(5) 0.3867(3) 0.098(3) Uani 1 1 d G U . . .
C31 C 0.5058(5) 0.7877(4) 0.4367(3) 0.101(3) Uani 1 1 d G U . . .
H31 H 0.537996 0.847725 0.459263 0.121 Uiso 1 1 calc R U . . .
C32 C 0.4021(4) 0.6235(4) 0.4267(2) 0.091(3) Uani 1 1 d DG U . . .
C33 C 0.3523(5) 0.5488(5) 0.4502(2) 0.100(3) Uani 1 1 d DG U . . .
C34 C 0.3227(8) 0.6761(7) 0.5081(4) 0.146(4) Uani 1 1 d G U . . .
H34A H 0.266598 0.683562 0.480174 0.175 Uiso 1 1 calc R U . . .
H34B H 0.309035 0.687661 0.543195 0.175 Uiso 1 1 calc R U . . .
C35 C 0.4125(13) 0.7450(12) 0.5077(7) 0.138(4) Uani 1 1 d . U . . .
H35 H 0.419069 0.813749 0.517007 0.165 Uiso 1 1 calc R U . . .
C36 C 0.4865(12) 0.7030(13) 0.5457(7) 0.214(8) Uani 1 1 d . U . . .
H36A H 0.452023 0.635711 0.546455 0.320 Uiso 1 1 d R U . . .
H36B H 0.507573 0.739101 0.581975 0.320 Uiso 1 1 d DR U . . .
H36C H 0.545983 0.708261 0.532525 0.320 Uiso 1 1 d R U . . .
C37 C 0.8562(10) 0.9884(8) 0.3600(5) 0.117(5) Uani 1 1 d . . . . .
H37A H 0.854774 1.014652 0.395469 0.175 Uiso 1 1 d R U . . .
H37B H 0.921634 1.020293 0.353889 0.175 Uiso 1 1 d R U . . .
H37C H 0.845914 0.919723 0.358199 0.175 Uiso 1 1 d R U . . .
C38 C 0.6243(9) 1.0730(9) 0.2938(5) 0.114(5) Uani 1 1 d . . . . .
H38A H 0.631906 1.108599 0.328760 0.171 Uiso 1 1 d R U . . .
H38B H 0.558476 1.022889 0.282500 0.171 Uiso 1 1 d R U . . .
H38C H 0.628736 1.116639 0.267430 0.171 Uiso 1 1 d R U . . .
C39 C 0.8651(10) 0.8652(8) 0.1899(6) 0.133(6) Uani 1 1 d . . . . .
H39A H 0.834841 0.796245 0.177596 0.199 Uiso 1 1 d R U . . .
H39B H 0.903441 0.876725 0.227646 0.199 Uiso 1 1 d R U . . .
H39C H 0.910411 0.892875 0.168386 0.199 Uiso 1 1 d R U . . .
C40 C 0.6363(9) 0.9434(9) 0.1172(4) 0.110(5) Uani 1 1 d . . . . .
H40A H 0.574874 0.888721 0.111096 0.164 Uiso 1 1 d R U . . .
H40B H 0.659964 0.945731 0.084856 0.164 Uiso 1 1 d R U . . .
H40C H 0.621594 1.002491 0.125866 0.164 Uiso 1 1 d R U . . .
C41 C 1.0395(8) 1.1550(8) 0.2680(4) 0.089(4) Uani 1 1 d . . . . .
H41A H 1.031054 1.119084 0.297513 0.134 Uiso 1 1 d R U . . .
H41B H 1.095314 1.214964 0.281403 0.134 Uiso 1 1 d R U . . .
H41C H 1.054504 1.116974 0.240383 0.134 Uiso 1 1 d R U . . .
C42 C 0.7971(9) 1.2431(9) 0.2036(5) 0.121(5) Uani 1 1 d . . . . .
H42A H 0.734953 1.210548 0.212942 0.182 Uiso 1 1 d R U . . .
H42B H 0.784183 1.235468 0.164592 0.182 Uiso 1 1 d R U . . .
H42C H 0.819703 1.311188 0.218302 0.182 Uiso 1 1 d R U . . .
C43 C 0.9111(7) 1.0707(5) 0.1094(3) 0.100(3) Uani 1 1 d G U . . .
C44 C 0.9740(5) 1.1606(4) 0.0981(3) 0.091(3) Uani 1 1 d G U . . .
C45 C 1.0032(5) 1.2562(4) 0.1332(2) 0.089(3) Uani 1 1 d G U . . .
C46 C 1.0666(3) 1.3397(3) 0.10913(18) 0.078(3) Uani 1 1 d G U . . .
C47 C 1.0919(5) 1.4321(4) 0.1365(2) 0.082(3) Uani 1 1 d G U . . .
H47 H 1.076214 1.442430 0.169514 0.098 Uiso 1 1 calc R U . . .
C48 C 1.1395(5) 1.5073(4) 0.1149(3) 0.081(3) Uani 1 1 d G U . . .
C49 C 1.1641(5) 1.5007(5) 0.0660(3) 0.088(3) Uani 1 1 d G U . . .
C50 C 1.1399(5) 1.4059(4) 0.0400(2) 0.086(3) Uani 1 1 d G U . . .
C51 C 1.0854(3) 1.3284(3) 0.05931(19) 0.076(3) Uani 1 1 d G U . . .
C52 C 1.0059(5) 1.1572(4) 0.0507(3) 0.094(3) Uani 1 1 d G U . . .
H52 H 0.988456 1.096393 0.029680 0.113 Uiso 1 1 calc R U . . .
C53 C 1.0809(8) 1.2209(5) -0.0217(3) 0.113(4) Uani 1 1 d G U . . .
H53 H 1.031667 1.168616 -0.050374 0.135 Uiso 1 1 calc R U . . .
C54 C 1.2019(12) 1.2216(12) -0.0008(6) 0.189(7) Uani 1 1 d D U . . .
H54A H 1.204163 1.168310 0.018994 0.284 Uiso 1 1 d R U . . .
H54B H 1.243213 1.281960 0.022664 0.284 Uiso 1 1 d R U . . .
H54C H 1.228323 1.214779 -0.031816 0.284 Uiso 1 1 d R U . . .
C55 C 1.1245(12) 1.3166(11) -0.0361(6) 0.150(4) Uani 1 1 d D U . . .
H55A H 1.169645 1.306873 -0.057878 0.180 Uiso 1 1 calc R U . . .
H55B H 1.067083 1.327831 -0.061227 0.180 Uiso 1 1 calc R U . . .
C56 C 1.3096(10) 1.6485(8) 0.0749(5) 0.093(3) Uani 1 1 d . U . . .
H56A H 1.357880 1.623924 0.061424 0.111 Uiso 1 1 calc R U . . .
H56B H 1.322596 1.646404 0.113857 0.111 Uiso 1 1 calc R U . . .
C57 C 1.1766(10) 1.5883(9) -0.0124(5) 0.098(3) Uani 1 1 d . U . . .
H57A H 1.106503 1.546135 -0.028996 0.118 Uiso 1 1 calc R U . . .
H57B H 1.222576 1.564886 -0.028696 0.118 Uiso 1 1 calc R U . . .
C58 C 1.3219(10) 1.7504(9) 0.0643(5) 0.100(3) Uani 1 1 d . U . . .
H58A H 1.392822 1.790820 0.080378 0.119 Uiso 1 1 calc R U . . .
H58B H 1.278508 1.776512 0.081363 0.119 Uiso 1 1 calc R U . . .
C59 C 1.1871(11) 1.6945(9) -0.0206(5) 0.108(4) Uani 1 1 d . U . . .
H59A H 1.167521 1.698376 -0.059309 0.130 Uiso 1 1 calc R U . . .
H59B H 1.142293 1.717924 -0.003366 0.130 Uiso 1 1 calc R U . . .
C60 C 1.3107(10) 1.8603(8) -0.0032(5) 0.125(5) Uani 1 1 d . U . . .
H60A H 1.377339 1.899109 0.019603 0.187 Uiso 1 1 d R U . . .
H60B H 1.258649 1.881909 0.007393 0.187 Uiso 1 1 d R U . . .
H60C H 1.307299 1.867179 -0.040677 0.187 Uiso 1 1 d R U . . .
C61 C 0.8615(6) 1.2612(6) 0.3503(3) 0.093(3) Uani 1 1 d G U . . .
C62 C 0.9921(4) 1.3980(4) 0.3221(2) 0.077(3) Uani 1 1 d G U . . .
C63 C 0.9198(4) 1.3662(5) 0.3527(3) 0.079(3) Uani 1 1 d G U . . .
C64 C 0.9127(5) 1.4328(5) 0.3845(3) 0.091(3) Uani 1 1 d G U . . .
H64 H 0.871504 1.409544 0.407314 0.110 Uiso 1 1 calc R U . . .
C65 C 1.0257(4) 1.5702(4) 0.3629(2) 0.101(3) Uani 1 1 d G U . . .
C66 C 1.0812(5) 1.6703(4) 0.3708(3) 0.115(3) Uani 1 1 d G U . . .
C67 C 1.1491(5) 1.7059(5) 0.3417(3) 0.120(3) Uani 1 1 d G U . . .
C68 C 1.1708(5) 1.6396(5) 0.3115(3) 0.109(3) Uani 1 1 d G U . . .
C69 C 1.1249(5) 1.5350(4) 0.3021(3) 0.104(3) Uani 1 1 d G U . . .
H69 H 1.144944 1.494853 0.279783 0.125 Uiso 1 1 calc R U . . .
C70 C 1.0464(3) 1.4958(4) 0.32921(19) 0.091(3) Uani 1 1 d G U . . .
C71 C 1.3042(8) 1.8426(7) 0.3616(4) 0.195(5) Uani 1 1 d G U . . .
H71A H 1.335804 1.799611 0.346506 0.234 Uiso 1 1 calc R U . . .
H71B H 1.326938 1.849989 0.401106 0.234 Uiso 1 1 calc R U . . .
C72 C 1.1495(15) 1.8791(12) 0.3561(9) 0.202(5) Uani 1 1 d . U . . .
H72A H 1.075162 1.853116 0.342090 0.243 Uiso 1 1 calc R U . . .
H72B H 1.165214 1.894989 0.395471 0.243 Uiso 1 1 calc R U . . .
C73 C 1.3369(15) 1.9370(12) 0.3444(9) 0.207(5) Uani 1 1 d . U . . .
H73A H 1.410747 1.965037 0.360018 0.249 Uiso 1 1 calc R U . . .
H73B H 1.324513 1.926344 0.304997 0.249 Uiso 1 1 calc R U . . .
C74 C 1.1836(16) 1.9668(13) 0.3351(9) 0.208(5) Uani 1 1 d . U . . .
H74A H 1.150959 2.012859 0.345671 0.250 Uiso 1 1 calc R U . . .
H74B H 1.166400 1.953978 0.295551 0.250 Uiso 1 1 calc R U . . .
C75 C 1.3426(13) 2.1086(11) 0.3533(9) 0.272(9) Uani 1 1 d . U . . .
H75A H 1.305005 2.125744 0.321071 0.408 Uiso 1 1 d R U . . .
H75B H 1.411695 2.116804 0.351451 0.408 Uiso 1 1 d R U . . .
H75C H 1.344145 2.150044 0.385001 0.408 Uiso 1 1 d R U . . .
C76 C 0.9513(10) 1.7050(11) 0.4002(6) 0.176(4) Uani 1 1 d D U . . .
H76A H 0.914232 1.692941 0.361781 0.211 Uiso 1 1 calc R U . . .
H76B H 0.932357 1.754061 0.419505 0.211 Uiso 1 1 calc R U . . .
C77 C 0.9322(11) 1.6112(10) 0.4252(6) 0.136(4) Uani 1 1 d D U . . .
H77 H 0.864746 1.590653 0.432771 0.163 Uiso 1 1 calc R U . . .
C78 C 1.0217(12) 1.6434(11) 0.4774(5) 0.213(8) Uani 1 1 d D U . . .
H78A H 1.034708 1.710715 0.491072 0.319 Uiso 1 1 d R U . . .
H78B H 1.082168 1.635455 0.469242 0.319 Uiso 1 1 d R U . . .
H78C H 1.004448 1.604255 0.504602 0.319 Uiso 1 1 d R U . . .
C80 C 0.6129(13) 0.6813(11) 0.1289(7) 0.124(4) Uani 1 1 d . U . . .
C81 C 0.5959(13) 0.8660(12) 0.3727(8) 0.115(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O5 2.557(9) . ?
Sn1 O9 2.041(7) . ?
Sn1 O10 2.068(6) . ?
Sn1 C37 2.095(13) . ?
Sn1 C38 2.044(12) . ?
Sn2 O3 2.343(8) . ?
Sn2 O4 2.362(8) . ?
Sn2 O5 2.312(10) . ?
Sn2 O6 2.419(7) . ?
Sn2 O9 2.054(6) . ?
Sn2 C18 2.060(13) . ?
Sn2 C19 1.996(11) . ?
Sn3 O10 2.101(6) . ?
Sn3 O11 2.376(8) . ?
Sn3 O12 2.336(7) . ?
Sn3 O15 2.320(8) . ?
Sn3 O16 2.356(7) . ?
Sn3 C41 2.030(11) . ?
Sn3 C42 2.021(12) . ?
Sn4 O9 2.056(7) . ?
Sn4 O10 1.972(7) . ?
Sn4 C39 2.088(12) . ?
Sn4 C40 2.065(11) . ?
F1 C17 1.348(11) . ?
F2 C26 1.392(8) . ?
F3 C48 1.415(8) . ?
F4 C68 1.345(8) . ?
N1 C1 1.505(14) . ?
N1 C2 1.441(9) . ?
N1 C4 1.366(16) . ?
N2 C3 1.359(16) . ?
N2 C5 1.355(9) . ?
N2 C6 1.404(12) . ?
N3 C8 1.321(10) . ?
N3 C11 1.289(10) . ?
N3 C15 1.379(10) . ?
N4 C20 1.529(13) . ?
N4 C21 1.420(13) . ?
N4 C22 1.423(14) . ?
N5 C23 1.422(13) . ?
N5 C24 1.510(13) . ?
N5 C25 1.424(10) . ?
N6 C31 1.380(10) . ?
N6 C32 1.358(10) . ?
N6 C35 1.543(16) . ?
N7 C58 1.514(13) . ?
N7 C59 1.437(13) . ?
N7 C60 1.531(13) . ?
N8 C49 1.429(10) . ?
N8 C56 1.457(13) . ?
N8 C57 1.456(13) . ?
N9 C51 1.381(10) . ?
N9 C52 1.334(10) . ?
N9 C53 1.500(11) . ?
N10 C73 1.38(2) . ?
N10 C74 1.42(2) . ?
N10 C75 1.487(17) . ?
N11 C67 1.318(12) . ?
N11 C71 1.444(15) . ?
N11 C72 1.504(18) . ?
N12 C64 1.337(11) . ?
N12 C65 1.444(10) . ?
N12 C77 1.518(14) . ?
O1 C7 1.409(9) . ?
O1 C14 1.490(7) . ?
O2 C80 1.256(13) . ?
O3 C80 1.231(14) . ?
O4 C13 1.262(9) . ?
O5 C81 1.274(16) . ?
O6 C29 1.227(9) . ?
O7 C81 1.293(16) . ?
O8 C33 1.384(9) . ?
O8 C34 1.617(11) . ?
O11 C43 1.352(10) . ?
O12 C45 1.224(8) . ?
O13 C43 1.222(10) . ?
O14 C50 1.376(9) . ?
O14 C55 1.259(13) . ?
O15 C62 1.284(8) . ?
O16 C61 1.202(10) . ?
O17 C61 1.318(10) . ?
O18 C66 1.376(10) . ?
O18 C76 1.485(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9598 . ?
C1 H1C 0.9599 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.377(15) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.403(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.423(3) . ?
C6 C17 1.437(13) . ?
C7 C8 1.384(2) . ?
C8 C9 1.329(2) . ?
C9 C10 1.380(2) . ?
C9 C13 1.517(3) . ?
C10 H10 0.9300 . ?
C10 C17 1.297(12) . ?
C11 H11 0.9300 . ?
C11 C12 1.464(3) . ?
C12 C13 1.520(3) . ?
C12 C80 1.517(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.473(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.384(3) . ?
C16 H16A 0.9611 . ?
C16 H16B 0.9605 . ?
C16 H16C 0.9603 . ?
C18 H18A 0.9602 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9599 . ?
C19 H19A 0.9599 . ?
C19 H19B 0.9601 . ?
C19 H19C 0.9599 . ?
C20 H20A 0.9601 . ?
C20 H20B 0.9601 . ?
C20 H20C 0.9598 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C23 1.540(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C24 1.448(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.383(2) . ?
C25 C33 1.387(2) . ?
C26 C27 1.370(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(2) . ?
C28 C29 1.433(2) . ?
C28 C32 1.379(2) . ?
C29 C30 1.420(2) . ?
C30 C31 1.366(2) . ?
C30 C81 1.504(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.374(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.370(15) . ?
C35 H35 0.9800 . ?
C35 C36 1.54(2) . ?
C36 H36A 0.9601 . ?
C36 H36B 0.9601 . ?
C36 H36C 0.9601 . ?
C37 H37A 0.9602 . ?
C37 H37B 0.9599 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9601 . ?
C38 H38C 0.9599 . ?
C39 H39A 0.9601 . ?
C39 H39B 0.9599 . ?
C39 H39C 0.9602 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9599 . ?
C41 H41A 0.9597 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9601 . ?
C42 H42A 0.9599 . ?
C42 H42B 0.9602 . ?
C42 H42C 0.9596 . ?
C43 C44 1.441(2) . ?
C44 C45 1.484(2) . ?
C44 C52 1.386(2) . ?
C45 C46 1.546(3) . ?
C46 C47 1.369(2) . ?
C46 C51 1.364(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.337(2) . ?
C48 C49 1.373(2) . ?
C49 C50 1.389(2) . ?
C50 C51 1.363(2) . ?
C52 H52 0.9300 . ?
C53 H53 0.9800 . ?
C53 C54 1.660(18) . ?
C53 C55 1.460(15) . ?
C54 H54A 0.9599 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9603 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C58 1.492(13) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C59 1.542(14) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9599 . ?
C60 H60B 0.9598 . ?
C60 H60C 0.9606 . ?
C61 C63 1.496(2) . ?
C62 C63 1.420(2) . ?
C62 C70 1.377(2) . ?
C63 C64 1.255(2) . ?
C64 H64 0.9300 . ?
C65 C66 1.409(2) . ?
C65 C70 1.465(2) . ?
C66 C67 1.357(2) . ?
C67 C68 1.333(2) . ?
C68 C69 1.442(2) . ?
C69 H69 0.9300 . ?
C69 C70 1.442(2) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C73 1.449(17) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C74 1.416(18) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9599 . ?
C75 H75B 0.9602 . ?
C75 H75C 0.9602 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.527(9) . ?
C77 H77 0.9800 . ?
C77 C78 1.533(9) . ?
C78 H78A 0.9599 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9601 . ?

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 Sn1 O5 65.3(3) . . ?
O9 Sn1 O10 75.1(3) . . ?
O9 Sn1 C37 105.4(4) . . ?
O9 Sn1 C38 107.0(4) . . ?
O10 Sn1 O5 140.4(3) . . ?
O10 Sn1 C37 105.7(4) . . ?
C37 Sn1 O5 83.9(4) . . ?
C38 Sn1 O5 88.3(4) . . ?
C38 Sn1 O10 105.3(4) . . ?
C38 Sn1 C37 139.7(5) . . ?
O3 Sn2 O4 72.9(3) . . ?
O3 Sn2 O6 144.6(3) . . ?
O4 Sn2 O6 72.8(3) . . ?
O5 Sn2 O3 141.4(3) . . ?
O5 Sn2 O4 145.4(3) . . ?
O5 Sn2 O6 73.7(3) . . ?
O9 Sn2 O3 71.2(3) . . ?
O9 Sn2 O4 143.7(3) . . ?
O9 Sn2 O5 70.2(3) . . ?
O9 Sn2 O6 143.5(3) . . ?
O9 Sn2 C18 96.3(4) . . ?
C18 Sn2 O3 91.1(5) . . ?
C18 Sn2 O4 89.8(4) . . ?
C18 Sn2 O5 92.9(4) . . ?
C18 Sn2 O6 80.6(4) . . ?
C19 Sn2 O3 96.0(4) . . ?
C19 Sn2 O4 80.4(4) . . ?
C19 Sn2 O5 89.4(4) . . ?
C19 Sn2 O6 86.5(4) . . ?
C19 Sn2 O9 97.8(4) . . ?
C19 Sn2 C18 165.7(4) . . ?
O10 Sn3 O11 69.5(3) . . ?
O10 Sn3 O12 142.6(3) . . ?
O10 Sn3 O15 144.8(2) . . ?
O10 Sn3 O16 73.3(3) . . ?
O12 Sn3 O11 73.3(3) . . ?
O12 Sn3 O16 143.7(3) . . ?
O15 Sn3 O11 145.7(2) . . ?
O15 Sn3 O12 72.5(3) . . ?
O15 Sn3 O16 71.6(2) . . ?
O16 Sn3 O11 142.7(3) . . ?
C41 Sn3 O10 98.5(4) . . ?
C41 Sn3 O11 91.3(4) . . ?
C41 Sn3 O12 86.1(4) . . ?
C41 Sn3 O15 83.0(4) . . ?
C41 Sn3 O16 94.5(4) . . ?
C42 Sn3 O10 93.8(4) . . ?
C42 Sn3 O11 93.7(5) . . ?
C42 Sn3 O12 84.6(4) . . ?
C42 Sn3 O15 86.6(4) . . ?
C42 Sn3 O16 88.3(4) . . ?
C42 Sn3 C41 167.7(4) . . ?
O9 Sn4 C39 104.2(4) . . ?
O9 Sn4 C40 107.8(4) . . ?
O10 Sn4 O9 76.9(3) . . ?
O10 Sn4 C39 107.5(4) . . ?
O10 Sn4 C40 109.3(4) . . ?
C40 Sn4 C39 135.4(6) . . ?
C2 N1 C1 124.3(14) . . ?
C4 N1 C1 118.4(14) . . ?
C4 N1 C2 109.6(14) . . ?
C3 N2 C6 121.2(13) . . ?
C5 N2 C3 119.4(14) . . ?
C5 N2 C6 117.6(12) . . ?
C8 N3 C15 132.0(8) . . ?
C11 N3 C8 120.8(8) . . ?
C11 N3 C15 106.9(6) . . ?
C21 N4 C20 105.5(11) . . ?
C21 N4 C22 108.1(10) . . ?
C22 N4 C20 113.2(12) . . ?
C23 N5 C24 112.3(9) . . ?
C23 N5 C25 115.4(11) . . ?
C25 N5 C24 122.0(10) . . ?
C31 N6 C35 116.8(9) . . ?
C32 N6 C31 119.4(9) . . ?
C32 N6 C35 123.4(10) . . ?
C58 N7 C60 106.8(10) . . ?
C59 N7 C58 110.0(10) . . ?
C59 N7 C60 112.0(12) . . ?
C49 N8 C56 116.2(10) . . ?
C49 N8 C57 117.3(9) . . ?
C57 N8 C56 114.7(9) . . ?
C51 N9 C53 117.7(7) . . ?
C52 N9 C51 122.4(7) . . ?
C52 N9 C53 119.4(7) . . ?
C73 N10 C74 109.6(18) . . ?
C73 N10 C75 118.4(19) . . ?
C74 N10 C75 117.1(19) . . ?
C67 N11 C71 120.9(13) . . ?
C67 N11 C72 125.6(13) . . ?
C71 N11 C72 106.7(12) . . ?
C64 N12 C65 115.8(8) . . ?
C64 N12 C77 133.8(10) . . ?
C65 N12 C77 110.3(9) . . ?
C7 O1 C14 107.4(6) . . ?
C80 O3 Sn2 135.3(9) . . ?
C13 O4 Sn2 129.7(6) . . ?
Sn2 O5 Sn1 97.4(4) . . ?
C81 O5 Sn1 124.1(10) . . ?
C81 O5 Sn2 137.8(11) . . ?
C29 O6 Sn2 136.2(6) . . ?
C33 O8 C34 110.3(7) . . ?
Sn1 O9 Sn2 126.8(4) . . ?
Sn1 O9 Sn4 103.0(3) . . ?
Sn2 O9 Sn4 130.1(4) . . ?
Sn1 O10 Sn3 125.4(3) . . ?
Sn4 O10 Sn1 105.0(3) . . ?
Sn4 O10 Sn3 129.4(3) . . ?
C43 O11 Sn3 139.5(6) . . ?
C45 O12 Sn3 134.2(6) . . ?
C55 O14 C50 111.4(10) . . ?
C62 O15 Sn3 137.8(5) . . ?
C61 O16 Sn3 135.6(6) . . ?
C66 O18 C76 106.9(10) . . ?
N1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
N1 C1 H1C 108.2 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 107.8 . . ?
N1 C2 H2B 107.8 . . ?
H2A C2 H2B 107.2 . . ?
C3 C2 N1 117.8(15) . . ?
C3 C2 H2A 107.8 . . ?
C3 C2 H2B 107.8 . . ?
N2 C3 C2 120.8(15) . . ?
N2 C3 H3A 107.1 . . ?
N2 C3 H3B 107.1 . . ?
C2 C3 H3A 107.1 . . ?
C2 C3 H3B 107.1 . . ?
H3A C3 H3B 106.8 . . ?
N1 C4 H4A 105.8 . . ?
N1 C4 H4B 105.8 . . ?
N1 C4 C5 125.9(15) . . ?
H4A C4 H4B 106.2 . . ?
C5 C4 H4A 105.8 . . ?
C5 C4 H4B 105.8 . . ?
N2 C5 C4 116.8(14) . . ?
N2 C5 H5A 108.1 . . ?
N2 C5 H5B 108.1 . . ?
C4 C5 H5A 108.1 . . ?
C4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
N2 C6 C7 120.3(6) . . ?
N2 C6 C17 126.0(9) . . ?
C7 C6 C17 113.7(5) . . ?
O1 C7 C6 118.0(4) . . ?
C8 C7 O1 120.3(4) . . ?
C8 C7 C6 121.8 . . ?
N3 C8 C7 116.1(4) . . ?
N3 C8 C9 125.0(4) . . ?
C9 C8 C7 118.7 . . ?
C8 C9 C10 122.4 . . ?
C8 C9 C13 120.8 . . ?
C10 C9 C13 116.8 . . ?
C9 C10 H10 120.2 . . ?
C17 C10 C9 119.5(6) . . ?
C17 C10 H10 120.2 . . ?
N3 C11 H11 117.7 . . ?
N3 C11 C12 124.7(4) . . ?
C12 C11 H11 117.7 . . ?
C11 C12 C13 115.5 . . ?
C11 C12 C80 125.9(7) . . ?
C80 C12 C13 118.5(7) . . ?
O4 C13 C9 121.5(5) . . ?
O4 C13 C12 125.6(5) . . ?
C9 C13 C12 112.9 . . ?
O1 C14 H14A 108.5 . . ?
O1 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 O1 115.1(5) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
N3 C15 C14 102.6(4) . . ?
N3 C15 H15 115.6 . . ?
N3 C15 C16 104.2(6) . . ?
C14 C15 H15 115.6 . . ?
C16 C15 C14 101.3 . . ?
C16 C15 H15 115.6 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.8 . . ?
C15 C16 H16C 109.2 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F1 C17 C6 115.0(10) . . ?
C10 C17 F1 121.4(11) . . ?
C10 C17 C6 123.6(11) . . ?
Sn2 C18 H18A 109.5 . . ?
Sn2 C18 H18B 109.6 . . ?
Sn2 C18 H18C 109.4 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Sn2 C19 H19A 109.4 . . ?
Sn2 C19 H19B 109.5 . . ?
Sn2 C19 H19C 109.4 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.6 . . ?
N4 C20 H20C 109.3 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.4 . . ?
N4 C21 H21B 109.4 . . ?
N4 C21 C23 111.3(11) . . ?
H21A C21 H21B 108.0 . . ?
C23 C21 H21A 109.4 . . ?
C23 C21 H21B 109.4 . . ?
N4 C22 H22A 109.6 . . ?
N4 C22 H22B 109.6 . . ?
N4 C22 C24 110.4(13) . . ?
H22A C22 H22B 108.1 . . ?
C24 C22 H22A 109.6 . . ?
C24 C22 H22B 109.6 . . ?
N5 C23 C21 108.9(12) . . ?
N5 C23 H23A 109.9 . . ?
N5 C23 H23B 109.9 . . ?
C21 C23 H23A 109.9 . . ?
C21 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
N5 C24 H24A 109.7 . . ?
N5 C24 H24B 109.7 . . ?
C22 C24 N5 109.8(11) . . ?
C22 C24 H24A 109.7 . . ?
C22 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 N5 116.8(6) . . ?
C26 C25 C33 117.7 . . ?
C33 C25 N5 125.4(6) . . ?
C25 C26 F2 119.8(5) . . ?
C27 C26 F2 119.5(5) . . ?
C27 C26 C25 120.3 . . ?
C26 C27 H27 118.5 . . ?
C26 C27 C28 123.0 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 120.4 . . ?
C32 C28 C27 115.5 . . ?
C32 C28 C29 124.1 . . ?
O6 C29 C28 120.3(5) . . ?
O6 C29 C30 124.2(5) . . ?
C30 C29 C28 115.5 . . ?
C29 C30 C81 124.7(9) . . ?
C31 C30 C29 117.9 . . ?
C31 C30 C81 117.0(9) . . ?
N6 C31 H31 117.7 . . ?
C30 C31 N6 124.6(5) . . ?
C30 C31 H31 117.7 . . ?
N6 C32 C28 117.8(5) . . ?
N6 C32 C33 118.5(5) . . ?
C33 C32 C28 122.8 . . ?
O8 C33 C25 117.0(5) . . ?
C32 C33 O8 122.2(5) . . ?
C32 C33 C25 120.3 . . ?
O8 C34 H34A 108.8 . . ?
O8 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 O8 113.8(11) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
N6 C35 H35 118.0 . . ?
N6 C35 C36 93.7(14) . . ?
C34 C35 N6 107.8(12) . . ?
C34 C35 H35 118.0 . . ?
C34 C35 C36 97.0(12) . . ?
C36 C35 H35 118.0 . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.3 . . ?
C35 C36 H36C 109.6 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Sn1 C37 H37A 109.4 . . ?
Sn1 C37 H37B 109.5 . . ?
Sn1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Sn1 C38 H38A 109.4 . . ?
Sn1 C38 H38B 109.5 . . ?
Sn1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Sn4 C39 H39A 109.4 . . ?
Sn4 C39 H39B 109.4 . . ?
Sn4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Sn4 C40 H40A 109.5 . . ?
Sn4 C40 H40B 109.6 . . ?
Sn4 C40 H40C 109.3 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.4 . . ?
Sn3 C41 H41A 109.4 . . ?
Sn3 C41 H41B 109.5 . . ?
Sn3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Sn3 C42 H42A 109.5 . . ?
Sn3 C42 H42B 109.5 . . ?
Sn3 C42 H42C 109.4 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O11 C43 C44 116.8(5) . . ?
O13 C43 O11 122.3(8) . . ?
O13 C43 C44 120.8(6) . . ?
C43 C44 C45 123.6 . . ?
C52 C44 C43 117.7 . . ?
C52 C44 C45 118.6 . . ?
O12 C45 C44 129.2(5) . . ?
O12 C45 C46 118.2(5) . . ?
C44 C45 C46 111.7 . . ?
C47 C46 C45 116.5 . . ?
C51 C46 C45 124.2 . . ?
C51 C46 C47 118.7 . . ?
C46 C47 H47 120.7 . . ?
C48 C47 C46 118.6 . . ?
C48 C47 H47 120.7 . . ?
C47 C48 F3 118.0(4) . . ?
C47 C48 C49 125.6 . . ?
C49 C48 F3 116.3(4) . . ?
C48 C49 N8 117.5(6) . . ?
C48 C49 C50 114.2 . . ?
C50 C49 N8 128.2(6) . . ?
O14 C50 C49 114.9(5) . . ?
C51 C50 O14 123.9(5) . . ?
C51 C50 C49 121.2 . . ?
C46 C51 N9 117.2(4) . . ?
C50 C51 N9 121.2(4) . . ?
C50 C51 C46 121.0 . . ?
N9 C52 C44 125.2(4) . . ?
N9 C52 H52 117.4 . . ?
C44 C52 H52 117.4 . . ?
N9 C53 H53 119.0 . . ?
N9 C53 C54 99.1(9) . . ?
C54 C53 H53 119.0 . . ?
C55 C53 N9 108.9(8) . . ?
C55 C53 H53 119.0 . . ?
C55 C53 C54 85.5(8) . . ?
C53 C54 H54A 109.2 . . ?
C53 C54 H54B 109.6 . . ?
C53 C54 H54C 109.7 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.4 . . ?
O14 C55 C53 130.5(13) . . ?
O14 C55 H55A 104.6 . . ?
O14 C55 H55B 104.6 . . ?
C53 C55 H55A 104.6 . . ?
C53 C55 H55B 104.6 . . ?
H55A C55 H55B 105.7 . . ?
N8 C56 H56A 110.3 . . ?
N8 C56 H56B 110.3 . . ?
N8 C56 C58 107.1(11) . . ?
H56A C56 H56B 108.5 . . ?
C58 C56 H56A 110.3 . . ?
C58 C56 H56B 110.3 . . ?
N8 C57 H57A 110.6 . . ?
N8 C57 H57B 110.6 . . ?
N8 C57 C59 105.8(10) . . ?
H57A C57 H57B 108.7 . . ?
C59 C57 H57A 110.6 . . ?
C59 C57 H57B 110.6 . . ?
N7 C58 H58A 109.5 . . ?
N7 C58 H58B 109.5 . . ?
C56 C58 N7 110.7(11) . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
N7 C59 C57 108.3(12) . . ?
N7 C59 H59A 110.0 . . ?
N7 C59 H59B 110.0 . . ?
C57 C59 H59A 110.0 . . ?
C57 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
N7 C60 H60A 109.5 . . ?
N7 C60 H60B 109.4 . . ?
N7 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O16 C61 O17 124.0(9) . . ?
O16 C61 C63 123.5(6) . . ?
O17 C61 C63 112.4(6) . . ?
O15 C62 C63 120.9(5) . . ?
O15 C62 C70 119.8(4) . . ?
C70 C62 C63 119.0 . . ?
C62 C63 C61 123.1 . . ?
C64 C63 C61 122.1 . . ?
C64 C63 C62 114.7 . . ?
N12 C64 H64 113.2 . . ?
C63 C64 N12 133.7(5) . . ?
C63 C64 H64 113.2 . . ?
N12 C65 C70 113.4(5) . . ?
C66 C65 N12 122.8(5) . . ?
C66 C65 C70 123.3 . . ?
O18 C66 C65 119.2(5) . . ?
C67 C66 O18 119.4(5) . . ?
C67 C66 C65 121.3 . . ?
N11 C67 C66 122.9(8) . . ?
N11 C67 C68 121.1(8) . . ?
C68 C67 C66 115.9 . . ?
F4 C68 C69 112.6(5) . . ?
C67 C68 F4 119.0(5) . . ?
C67 C68 C69 128.3 . . ?
C68 C69 H69 121.7 . . ?
C70 C69 C68 116.7 . . ?
C70 C69 H69 121.7 . . ?
C62 C70 C65 122.8 . . ?
C62 C70 C69 123.4 . . ?
C69 C70 C65 113.8 . . ?
N11 C71 H71A 109.5 . . ?
N11 C71 H71B 109.5 . . ?
N11 C71 C73 110.9(13) . . ?
H71A C71 H71B 108.1 . . ?
C73 C71 H71A 109.5 . . ?
C73 C71 H71B 109.5 . . ?
N11 C72 H72A 108.1 . . ?
N11 C72 H72B 108.1 . . ?
H72A C72 H72B 107.3 . . ?
C74 C72 N11 116.9(17) . . ?
C74 C72 H72A 108.1 . . ?
C74 C72 H72B 108.1 . . ?
N10 C73 C71 117.9(17) . . ?
N10 C73 H73A 107.8 . . ?
N10 C73 H73B 107.8 . . ?
C71 C73 H73A 107.8 . . ?
C71 C73 H73B 107.8 . . ?
H73A C73 H73B 107.2 . . ?
N10 C74 H74A 110.3 . . ?
N10 C74 H74B 110.3 . . ?
C72 C74 N10 107.1(19) . . ?
C72 C74 H74A 110.3 . . ?
C72 C74 H74B 110.3 . . ?
H74A C74 H74B 108.5 . . ?
N10 C75 H75A 109.9 . . ?
N10 C75 H75B 109.0 . . ?
N10 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O18 C76 H76A 111.6 . . ?
O18 C76 H76B 111.6 . . ?
O18 C76 C77 101.0(10) . . ?
H76A C76 H76B 109.4 . . ?
C77 C76 H76A 111.6 . . ?
C77 C76 H76B 111.6 . . ?
N12 C77 C76 112.6(12) . . ?
N12 C77 H77 112.7 . . ?
N12 C77 C78 105.0(11) . . ?
C76 C77 H77 112.7 . . ?
C76 C77 C78 100.4(10) . . ?
C78 C77 H77 112.7 . . ?
C77 C78 H78A 109.6 . . ?
C77 C78 H78B 109.2 . . ?
C77 C78 H78C 109.6 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O2 C80 C12 111.2(13) . . ?
O3 C80 O2 124.7(14) . . ?
O3 C80 C12 124.0(12) . . ?
O5 C81 O7 122.1(15) . . ?
O5 C81 C30 122.2(15) . . ?
O7 C81 C30 115.7(15) . . ?

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 O5 C81 O7 -3(2) . . . . ?
Sn1 O5 C81 C30 177.6(8) . . . . ?
Sn2 O3 C80 O2 -155.3(13) . . . . ?
Sn2 O3 C80 C12 20(3) . . . . ?
Sn2 O4 C13 C9 148.3(4) . . . . ?
Sn2 O4 C13 C12 -32.8(10) . . . . ?
Sn2 O5 C81 O7 -171.5(10) . . . . ?
Sn2 O5 C81 C30 9(3) . . . . ?
Sn2 O6 C29 C28 178.2(5) . . . . ?
Sn2 O6 C29 C30 -3.7(13) . . . . ?
Sn3 O11 C43 O13 163.4(9) . . . . ?
Sn3 O11 C43 C44 -19.2(13) . . . . ?
Sn3 O12 C45 C44 -17.1(12) . . . . ?
Sn3 O12 C45 C46 175.4(5) . . . . ?
Sn3 O15 C62 C63 15.7(11) . . . . ?
Sn3 O15 C62 C70 -158.5(5) . . . . ?
Sn3 O16 C61 O17 164.3(8) . . . . ?
Sn3 O16 C61 C63 -20.2(12) . . . . ?
F2 C26 C27 C28 -180.0(7) . . . . ?
F3 C48 C49 N8 -3.9(7) . . . . ?
F3 C48 C49 C50 -179.9(6) . . . . ?
F4 C68 C69 C70 -176.0(7) . . . . ?
N1 C2 C3 N2 30(3) . . . . ?
N1 C4 C5 N2 -6(3) . . . . ?
N2 C6 C7 O1 1.3(9) . . . . ?
N2 C6 C7 C8 -177.1(9) . . . . ?
N2 C6 C17 F1 0.6(19) . . . . ?
N2 C6 C17 C10 178.2(11) . . . . ?
N3 C8 C9 C10 179.1(7) . . . . ?
N3 C8 C9 C13 0.6(7) . . . . ?
N3 C11 C12 C13 6.0(7) . . . . ?
N3 C11 C12 C80 -178.5(13) . . . . ?
N4 C21 C23 N5 56.4(15) . . . . ?
N4 C22 C24 N5 -59.6(15) . . . . ?
N5 C25 C26 F2 0.8(8) . . . . ?
N5 C25 C26 C27 -171.8(8) . . . . ?
N5 C25 C33 O8 -9.9(9) . . . . ?
N5 C25 C33 C32 177.7(8) . . . . ?
N6 C32 C33 O8 13.1(9) . . . . ?
N6 C32 C33 C25 -174.9(6) . . . . ?
N8 C49 C50 O14 10.6(8) . . . . ?
N8 C49 C50 C51 -168.2(8) . . . . ?
N8 C56 C58 N7 -54.9(13) . . . . ?
N8 C57 C59 N7 61.6(13) . . . . ?
N9 C53 C55 O14 25(2) . . . . ?
N11 C67 C68 F4 -0.9(11) . . . . ?
N11 C67 C68 C69 -175.6(9) . . . . ?
N11 C71 C73 N10 53(2) . . . . ?
N11 C72 C74 N10 -60(3) . . . . ?
N12 C65 C66 O18 -0.7(8) . . . . ?
N12 C65 C66 C67 -179.2(7) . . . . ?
N12 C65 C70 C62 6.8(6) . . . . ?
N12 C65 C70 C69 -176.2(6) . . . . ?
O1 C7 C8 N3 -2.6(8) . . . . ?
O1 C7 C8 C9 -179.0(6) . . . . ?
O1 C14 C15 N3 51.5(7) . . . . ?
O1 C14 C15 C16 -56.0(5) . . . . ?
O6 C29 C30 C31 -178.1(8) . . . . ?
O6 C29 C30 C81 -5.1(11) . . . . ?
O8 C34 C35 N6 48.6(16) . . . . ?
O8 C34 C35 C36 -47.6(14) . . . . ?
O11 C43 C44 C45 2.9(7) . . . . ?
O11 C43 C44 C52 -175.0(7) . . . . ?
O12 C45 C46 C47 -14.5(7) . . . . ?
O12 C45 C46 C51 175.2(7) . . . . ?
O13 C43 C44 C45 -179.7(8) . . . . ?
O13 C43 C44 C52 2.4(8) . . . . ?
O14 C50 C51 N9 0.0(8) . . . . ?
O14 C50 C51 C46 171.1(7) . . . . ?
O15 C62 C63 C61 9.3(7) . . . . ?
O15 C62 C63 C64 -174.5(7) . . . . ?
O15 C62 C70 C65 167.9(7) . . . . ?
O15 C62 C70 C69 -8.8(7) . . . . ?
O16 C61 C63 C62 -6.9(8) . . . . ?
O16 C61 C63 C64 177.2(8) . . . . ?
O17 C61 C63 C62 169.1(7) . . . . ?
O17 C61 C63 C64 -6.8(7) . . . . ?
O18 C66 C67 N11 -6.4(11) . . . . ?
O18 C66 C67 C68 172.2(8) . . . . ?
O18 C76 C77 N12 -66.7(13) . . . . ?
O18 C76 C77 C78 44.5(14) . . . . ?
C1 N1 C2 C3 175.3(16) . . . . ?
C1 N1 C4 C5 175.9(18) . . . . ?
C2 N1 C4 C5 25(3) . . . . ?
C3 N2 C5 C4 -5(3) . . . . ?
C3 N2 C6 C7 49.7(18) . . . . ?
C3 N2 C6 C17 -132.2(16) . . . . ?
C4 N1 C2 C3 -36(2) . . . . ?
C5 N2 C3 C2 -8(3) . . . . ?
C5 N2 C6 C7 -145.5(12) . . . . ?
C5 N2 C6 C17 33(2) . . . . ?
C6 N2 C3 C2 157.0(15) . . . . ?
C6 N2 C5 C4 -170.1(14) . . . . ?
C6 C7 C8 N3 175.7(7) . . . . ?
C6 C7 C8 C9 -0.6 . . . . ?
C7 O1 C14 C15 -59.3(9) . . . . ?
C7 C6 C17 F1 178.8(8) . . . . ?
C7 C6 C17 C10 -3.5(18) . . . . ?
C7 C8 C9 C10 -4.9 . . . . ?
C7 C8 C9 C13 176.7 . . . . ?
C8 N3 C11 C12 -2.6(14) . . . . ?
C8 N3 C15 C14 -20.3(14) . . . . ?
C8 N3 C15 C16 84.9(13) . . . . ?
C8 C9 C10 C17 6.0(9) . . . . ?
C8 C9 C13 O4 -178.1(7) . . . . ?
C8 C9 C13 C12 2.9 . . . . ?
C9 C10 C17 F1 176.1(9) . . . . ?
C9 C10 C17 C6 -1.4(19) . . . . ?
C10 C9 C13 O4 3.3(7) . . . . ?
C10 C9 C13 C12 -175.7 . . . . ?
C11 N3 C8 C7 -177.1(8) . . . . ?
C11 N3 C8 C9 -1.0(15) . . . . ?
C11 N3 C15 C14 153.8(7) . . . . ?
C11 N3 C15 C16 -101.0(8) . . . . ?
C11 C12 C13 O4 175.4(8) . . . . ?
C11 C12 C13 C9 -5.6 . . . . ?
C11 C12 C80 O2 8.5(19) . . . . ?
C11 C12 C80 O3 -167.5(13) . . . . ?
C13 C9 C10 C17 -175.5(9) . . . . ?
C13 C12 C80 O2 -176.2(11) . . . . ?
C13 C12 C80 O3 8(2) . . . . ?
C14 O1 C7 C6 -147.0(5) . . . . ?
C14 O1 C7 C8 31.4(11) . . . . ?
C15 N3 C8 C7 -3.7(16) . . . . ?
C15 N3 C8 C9 172.4(9) . . . . ?
C15 N3 C11 C12 -177.5(4) . . . . ?
C17 C6 C7 O1 -177.0(11) . . . . ?
C17 C6 C7 C8 4.6(8) . . . . ?
C20 N4 C21 C23 176.3(11) . . . . ?
C20 N4 C22 C24 -178.7(10) . . . . ?
C21 N4 C22 C24 64.9(15) . . . . ?
C22 N4 C21 C23 -62.4(15) . . . . ?
C23 N5 C24 C22 54.1(16) . . . . ?
C23 N5 C25 C26 -74.4(11) . . . . ?
C23 N5 C25 C33 108.2(10) . . . . ?
C24 N5 C23 C21 -50.8(15) . . . . ?
C24 N5 C25 C26 143.3(10) . . . . ?
C24 N5 C25 C33 -34.2(14) . . . . ?
C25 N5 C23 C21 163.3(9) . . . . ?
C25 N5 C24 C22 -162.5(11) . . . . ?
C25 C26 C27 C28 -7.3 . . . . ?
C26 C25 C33 O8 172.7(7) . . . . ?
C26 C25 C33 C32 0.3 . . . . ?
C26 C27 C28 C29 -177.3 . . . . ?
C26 C27 C28 C32 2.3 . . . . ?
C27 C28 C29 O6 4.3(8) . . . . ?
C27 C28 C29 C30 -173.9 . . . . ?
C27 C28 C32 N6 173.6(6) . . . . ?
C27 C28 C32 C33 4.1 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C28 C29 C30 C81 173.1(10) . . . . ?
C28 C32 C33 O8 -177.4(8) . . . . ?
C28 C32 C33 C25 -5.4 . . . . ?
C29 C28 C32 N6 -6.8(6) . . . . ?
C29 C28 C32 C33 -176.3 . . . . ?
C29 C30 C31 N6 -6.2(7) . . . . ?
C29 C30 C81 O5 3(2) . . . . ?
C29 C30 C81 O7 -176.6(10) . . . . ?
C31 N6 C32 C28 0.5(12) . . . . ?
C31 N6 C32 C33 170.5(7) . . . . ?
C31 N6 C35 C34 156.6(12) . . . . ?
C31 N6 C35 C36 -104.9(12) . . . . ?
C31 C30 C81 O5 176.0(13) . . . . ?
C31 C30 C81 O7 -3.5(17) . . . . ?
C32 N6 C31 C30 6.1(13) . . . . ?
C32 N6 C35 C34 -16.3(19) . . . . ?
C32 N6 C35 C36 82.3(14) . . . . ?
C32 C28 C29 O6 -175.3(8) . . . . ?
C32 C28 C29 C30 6.5 . . . . ?
C33 O8 C34 C35 -53.4(15) . . . . ?
C33 C25 C26 F2 178.4(7) . . . . ?
C33 C25 C26 C27 5.8 . . . . ?
C34 O8 C33 C25 -153.4(5) . . . . ?
C34 O8 C33 C32 18.9(12) . . . . ?
C35 N6 C31 C30 -167.0(9) . . . . ?
C35 N6 C32 C28 173.1(11) . . . . ?
C35 N6 C32 C33 -16.9(14) . . . . ?
C43 C44 C45 O12 14.5(8) . . . . ?
C43 C44 C45 C46 -177.3 . . . . ?
C43 C44 C52 N9 176.3(7) . . . . ?
C44 C45 C46 C47 175.8 . . . . ?
C44 C45 C46 C51 5.6 . . . . ?
C45 C44 C52 N9 -1.7(7) . . . . ?
C45 C46 C47 C48 -174.8 . . . . ?
C45 C46 C51 N9 -10.3(6) . . . . ?
C45 C46 C51 C50 178.3 . . . . ?
C46 C47 C48 F3 178.3(6) . . . . ?
C46 C47 C48 C49 1.6 . . . . ?
C47 C46 C51 N9 179.7(6) . . . . ?
C47 C46 C51 C50 8.3 . . . . ?
C47 C48 C49 N8 172.8(7) . . . . ?
C47 C48 C49 C50 -3.2 . . . . ?
C48 C49 C50 O14 -173.9(7) . . . . ?
C48 C49 C50 C51 7.3 . . . . ?
C49 N8 C56 C58 -158.3(9) . . . . ?
C49 N8 C57 C59 156.1(9) . . . . ?
C49 C50 C51 N9 178.7(6) . . . . ?
C49 C50 C51 C46 -10.2 . . . . ?
C50 O14 C55 C53 -33(2) . . . . ?
C51 N9 C52 C44 -3.2(14) . . . . ?
C51 N9 C53 C54 86.8(11) . . . . ?
C51 N9 C53 C55 -1.5(15) . . . . ?
C51 C46 C47 C48 -3.9 . . . . ?
C52 N9 C51 C46 9.0(12) . . . . ?
C52 N9 C51 C50 -179.6(7) . . . . ?
C52 N9 C53 C54 -101.3(11) . . . . ?
C52 N9 C53 C55 170.3(10) . . . . ?
C52 C44 C45 O12 -167.6(8) . . . . ?
C52 C44 C45 C46 0.6 . . . . ?
C53 N9 C51 C46 -179.4(5) . . . . ?
C53 N9 C51 C50 -8.0(11) . . . . ?
C53 N9 C52 C44 -174.6(5) . . . . ?
C54 C53 C55 O14 -73.4(19) . . . . ?
C55 O14 C50 C49 -160.4(10) . . . . ?
C55 O14 C50 C51 18.3(14) . . . . ?
C56 N8 C49 C48 73.4(11) . . . . ?
C56 N8 C49 C50 -111.3(9) . . . . ?
C56 N8 C57 C59 -62.3(14) . . . . ?
C57 N8 C49 C48 -145.7(9) . . . . ?
C57 N8 C49 C50 29.7(13) . . . . ?
C57 N8 C56 C58 59.7(14) . . . . ?
C58 N7 C59 C57 -61.9(14) . . . . ?
C59 N7 C58 C56 59.9(15) . . . . ?
C60 N7 C58 C56 -178.4(10) . . . . ?
C60 N7 C59 C57 179.5(9) . . . . ?
C61 C63 C64 N12 -176.4(8) . . . . ?
C62 C63 C64 N12 7.4(8) . . . . ?
C63 C62 C70 C65 -6.4 . . . . ?
C63 C62 C70 C69 176.9 . . . . ?
C64 N12 C65 C66 -173.8(6) . . . . ?
C64 N12 C65 C70 -1.0(12) . . . . ?
C64 N12 C77 C76 -150.3(12) . . . . ?
C64 N12 C77 C78 101.5(15) . . . . ?
C65 N12 C64 C63 -6.7(15) . . . . ?
C65 N12 C77 C76 26.4(13) . . . . ?
C65 N12 C77 C78 -81.8(12) . . . . ?
C65 C66 C67 N11 172.1(10) . . . . ?
C65 C66 C67 C68 -9.3 . . . . ?
C66 O18 C76 C77 73.3(12) . . . . ?
C66 C65 C70 C62 179.5 . . . . ?
C66 C65 C70 C69 -3.5 . . . . ?
C66 C67 C68 F4 -179.4(7) . . . . ?
C66 C67 C68 C69 5.8 . . . . ?
C67 N11 C71 C73 162.1(13) . . . . ?
C67 N11 C72 C74 -154.8(17) . . . . ?
C67 C68 C69 C70 -0.9 . . . . ?
C68 C69 C70 C62 176.6 . . . . ?
C68 C69 C70 C65 -0.3 . . . . ?
C70 C62 C63 C61 -176.4 . . . . ?
C70 C62 C63 C64 -0.3 . . . . ?
C70 C65 C66 O18 -172.7(8) . . . . ?
C70 C65 C66 C67 8.8 . . . . ?
C71 N11 C67 C66 119.9(11) . . . . ?
C71 N11 C67 C68 -58.6(17) . . . . ?
C71 N11 C72 C74 54(2) . . . . ?
C72 N11 C67 C66 -27(2) . . . . ?
C72 N11 C67 C68 154.3(14) . . . . ?
C72 N11 C71 C73 -45.4(19) . . . . ?
C73 N10 C74 C72 57(2) . . . . ?
C74 N10 C73 C71 -58(3) . . . . ?
C75 N10 C73 C71 164.4(16) . . . . ?
C75 N10 C74 C72 -164.6(17) . . . . ?
C76 O18 C66 C65 -42.9(11) . . . . ?
C76 O18 C66 C67 135.6(8) . . . . ?
C77 N12 C64 C63 169.9(10) . . . . ?
C77 N12 C65 C66 8.8(11) . . . . ?
C77 N12 C65 C70 -178.4(7) . . . . ?
C80 C12 C13 O4 -0.4(10) . . . . ?
C80 C12 C13 C9 178.5(9) . . . . ?
C81 C30 C31 N6 -179.8(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 238 electrons were 
found in a volume of 807Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
1.5[H2O], 1[C7H8] per Asymmetric Unit 
which account for 130 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 161.8 30.7 '3 H2O'
2 0.261 0.525 0.746 284.3 99.3 '2 TOLUENE'
3 -0.261 0.475 0.254 284.3 98.3 '2 TOLUENE'
4 0.500 0.000 0.000 76.8 8.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.120
_oxdiff_exptl_absorpt_empirical_full_min 0.617
