# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_d20411
_database_code_depnum_ccdc_archive 'CCDC 1968354'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-11-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H44 Cl2 N6 O Sn2'
_chemical_formula_sum            'C56 H44 Cl2 N6 O Sn2'
_chemical_formula_weight         1125.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.7397(16)
_cell_length_b                   11.8214(8)
_cell_length_c                   17.2848(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.783(2)
_cell_angle_gamma                90.00
_cell_volume                     4864.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9695
_cell_measurement_theta_min      2.402
_cell_measurement_theta_max      25.016

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            111868
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.10
_reflns_number_total             8607
_reflns_number_gt                7446
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0151P)²+4.4151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8607
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.45999(11) 1.1008(2) 0.70796(15) 0.0343(6) Uani 1 1 d . . .
H1 H 0.4240 1.1342 0.6880 0.041 Uiso 1 1 calc R . .
C2 C 0.49202(12) 1.1321(2) 0.78259(16) 0.0383(6) Uani 1 1 d . . .
H2 H 0.4788 1.1865 0.8136 0.046 Uiso 1 1 calc R . .
C3 C 0.54420(12) 1.0821(2) 0.81139(15) 0.0376(6) Uani 1 1 d . . .
H3 H 0.5672 1.1010 0.8634 0.045 Uiso 1 1 calc R . .
C4 C 0.56270(10) 1.0050(2) 0.76469(14) 0.0301(5) Uani 1 1 d . . .
H4 H 0.5985 0.9704 0.7842 0.036 Uiso 1 1 calc R . .
C5 C 0.52857(10) 0.97817(18) 0.68854(13) 0.0237(5) Uani 1 1 d . . .
C6 C 0.54212(9) 0.89783(18) 0.63240(13) 0.0218(5) Uani 1 1 d . . .
C7 C 0.58852(9) 0.82926(18) 0.63224(13) 0.0219(5) Uani 1 1 d . . .
C8 C 0.64489(9) 0.8290(2) 0.69065(13) 0.0238(5) Uani 1 1 d . . .
C9 C 0.67590(11) 0.9282(2) 0.70846(15) 0.0349(6) Uani 1 1 d . . .
H9 H 0.6602 0.9971 0.6840 0.042 Uiso 1 1 calc R . .
C10 C 0.72922(12) 0.9288(3) 0.76101(17) 0.0475(7) Uani 1 1 d . . .
H10 H 0.7498 0.9974 0.7727 0.057 Uiso 1 1 calc R . .
C11 C 0.75233(12) 0.8291(3) 0.79636(17) 0.0525(8) Uani 1 1 d . . .
H11 H 0.7890 0.8290 0.8324 0.063 Uiso 1 1 calc R . .
C12 C 0.72258(12) 0.7301(3) 0.77962(16) 0.0465(7) Uani 1 1 d . . .
H12 H 0.7387 0.6615 0.8040 0.056 Uiso 1 1 calc R . .
C13 C 0.66912(11) 0.7297(2) 0.72727(14) 0.0338(6) Uani 1 1 d . . .
H13 H 0.6488 0.6607 0.7163 0.041 Uiso 1 1 calc R . .
C14 C 0.57183(9) 0.76162(18) 0.56179(13) 0.0223(5) Uani 1 1 d . . .
C15 C 0.60597(9) 0.67657(19) 0.53261(13) 0.0230(5) Uani 1 1 d . . .
C16 C 0.60311(12) 0.5624(2) 0.54923(16) 0.0389(6) Uani 1 1 d . . .
H16 H 0.5809 0.5380 0.5831 0.047 Uiso 1 1 calc R . .
C17 C 0.63218(14) 0.4835(2) 0.51704(17) 0.0488(8) Uani 1 1 d . . .
H17 H 0.6298 0.4055 0.5290 0.059 Uiso 1 1 calc R . .
C18 C 0.66430(12) 0.5170(2) 0.46804(16) 0.0425(7) Uani 1 1 d . . .
H18 H 0.6839 0.4624 0.4457 0.051 Uiso 1 1 calc R . .
C19 C 0.66814(11) 0.6295(2) 0.45132(17) 0.0416(7) Uani 1 1 d . . .
H19 H 0.6904 0.6531 0.4173 0.050 Uiso 1 1 calc R . .
C20 C 0.63954(10) 0.7090(2) 0.48410(15) 0.0326(6) Uani 1 1 d . . .
H20 H 0.6430 0.7869 0.4731 0.039 Uiso 1 1 calc R . .
C21 C 0.51675(9) 0.79278(18) 0.52243(13) 0.0224(5) Uani 1 1 d . . .
C22 C 0.47600(9) 0.75727(19) 0.44825(13) 0.0238(5) Uani 1 1 d . . .
C23 C 0.48686(10) 0.6836(2) 0.39134(14) 0.0307(6) Uani 1 1 d . . .
H23 H 0.5228 0.6499 0.3995 0.037 Uiso 1 1 calc R . .
C24 C 0.44433(11) 0.6605(2) 0.32295(15) 0.0362(6) Uani 1 1 d . . .
H24 H 0.4513 0.6124 0.2827 0.043 Uiso 1 1 calc R . .
C25 C 0.39181(11) 0.7069(2) 0.31280(15) 0.0352(6) Uani 1 1 d . . .
H25 H 0.3620 0.6901 0.2665 0.042 Uiso 1 1 calc R . .
C26 C 0.38371(10) 0.7782(2) 0.37141(14) 0.0308(6) Uani 1 1 d . . .
H26 H 0.3475 0.8099 0.3650 0.037 Uiso 1 1 calc R . .
C27 C 0.77948(12) 0.2112(2) 0.95644(18) 0.0458(7) Uani 1 1 d . . .
H27 H 0.7397 0.2150 0.9368 0.055 Uiso 1 1 calc R . .
C28 C 0.80259(13) 0.1500(3) 1.02515(19) 0.0540(8) Uani 1 1 d . . .
H28 H 0.7794 0.1117 1.0524 0.065 Uiso 1 1 calc R . .
C29 C 0.86027(13) 0.1456(2) 1.05350(18) 0.0479(7) Uani 1 1 d . . .
H29 H 0.8773 0.1038 1.1008 0.057 Uiso 1 1 calc R . .
C30 C 0.89325(12) 0.2020(2) 1.01319(15) 0.0374(6) Uani 1 1 d . . .
H30 H 0.9330 0.1995 1.0325 0.045 Uiso 1 1 calc R . .
C31 C 0.86747(10) 0.2627(2) 0.94380(14) 0.0291(5) Uani 1 1 d . . .
C32 C 0.89632(10) 0.3313(2) 0.89751(14) 0.0266(5) Uani 1 1 d . . .
C33 C 0.95256(10) 0.34670(19) 0.89803(13) 0.0259(5) Uani 1 1 d . . .
C34 C 1.00213(10) 0.2843(2) 0.94733(13) 0.0266(5) Uani 1 1 d . . .
C35 C 1.04553(10) 0.3391(2) 1.00236(15) 0.0354(6) Uani 1 1 d . . .
H35 H 1.0443 0.4189 1.0082 0.042 Uiso 1 1 calc R . .
C36 C 1.09081(12) 0.2785(3) 1.04904(16) 0.0465(7) Uani 1 1 d . . .
H36 H 1.1202 0.3170 1.0868 0.056 Uiso 1 1 calc R . .
C37 C 1.09324(12) 0.1633(3) 1.04087(17) 0.0471(7) Uani 1 1 d . . .
H37 H 1.1242 0.1219 1.0729 0.057 Uiso 1 1 calc R . .
C38 C 1.05074(12) 0.1078(2) 0.98618(18) 0.0458(7) Uani 1 1 d . . .
H38 H 1.0524 0.0281 0.9804 0.055 Uiso 1 1 calc R . .
C39 C 1.00562(11) 0.1679(2) 0.93957(16) 0.0368(6) Uani 1 1 d . . .
H39 H 0.9766 0.1289 0.9017 0.044 Uiso 1 1 calc R . .
C40 C 0.95279(10) 0.43016(19) 0.83929(14) 0.0260(5) Uani 1 1 d . . .
C41 C 1.00200(9) 0.4673(2) 0.81190(13) 0.0276(5) Uani 1 1 d . . .
C42 C 1.02394(12) 0.3961(3) 0.76505(17) 0.0466(7) Uani 1 1 d . . .
H42 H 1.0089 0.3222 0.7533 0.056 Uiso 1 1 calc R . .
C43 C 1.06767(14) 0.4309(3) 0.7347(2) 0.0612(9) Uani 1 1 d . . .
H43 H 1.0824 0.3806 0.7027 0.073 Uiso 1 1 calc R . .
C44 C 1.08962(12) 0.5370(3) 0.75064(18) 0.0539(9) Uani 1 1 d . . .
H44 H 1.1189 0.5614 0.7286 0.065 Uiso 1 1 calc R . .
C45 C 1.06936(12) 0.6079(3) 0.79837(18) 0.0505(8) Uani 1 1 d . . .
H45 H 1.0850 0.6813 0.8103 0.061 Uiso 1 1 calc R . .
C46 C 1.02596(11) 0.5733(2) 0.82966(17) 0.0417(7) Uani 1 1 d . . .
H46 H 1.0126 0.6229 0.8636 0.050 Uiso 1 1 calc R . .
C47 C 0.89640(10) 0.46030(19) 0.80518(14) 0.0261(5) Uani 1 1 d . . .
C48 C 0.86808(10) 0.5339(2) 0.73909(13) 0.0260(5) Uani 1 1 d . . .
C49 C 0.89431(11) 0.6107(2) 0.70035(15) 0.0346(6) Uani 1 1 d . . .
H49 H 0.9340 0.6190 0.7168 0.041 Uiso 1 1 calc R . .
C50 C 0.86245(12) 0.6747(2) 0.63794(16) 0.0424(7) Uani 1 1 d . . .
H50 H 0.8800 0.7275 0.6111 0.051 Uiso 1 1 calc R . .
C51 C 0.80485(12) 0.6615(2) 0.61474(16) 0.0443(7) Uani 1 1 d . . .
H51 H 0.7821 0.7043 0.5715 0.053 Uiso 1 1 calc R . .
C52 C 0.78121(11) 0.5854(2) 0.65554(15) 0.0384(6) Uani 1 1 d . . .
H52 H 0.7415 0.5770 0.6400 0.046 Uiso 1 1 calc R . .
C53 C 0.73966(13) 0.5645(3) 0.96331(18) 0.0537(8) Uani 1 1 d . . .
H53A H 0.7085 0.5348 0.9191 0.064 Uiso 1 1 calc R . .
H53B H 0.7366 0.6480 0.9643 0.064 Uiso 1 1 calc R . .
C54 C 0.73716(13) 0.5158(4) 1.04148(19) 0.0701(11) Uani 1 1 d . . .
H54A H 0.7189 0.4406 1.0338 0.084 Uiso 1 1 calc R . .
H54B H 0.7161 0.5662 1.0687 0.084 Uiso 1 1 calc R . .
C55 C 0.79727(14) 0.5064(4) 1.0890(2) 0.0799(13) Uani 1 1 d . . .
H55A H 0.8071 0.5671 1.1299 0.096 Uiso 1 1 calc R . .
H55B H 0.8045 0.4322 1.1165 0.096 Uiso 1 1 calc R . .
C56 C 0.82980(13) 0.5178(3) 1.0302(2) 0.0691(11) Uani 1 1 d . . .
H56A H 0.8552 0.5840 1.0439 0.083 Uiso 1 1 calc R . .
H56B H 0.8531 0.4494 1.0312 0.083 Uiso 1 1 calc R . .
Cl1 Cl 0.37454(3) 0.82051(6) 0.60176(4) 0.03986(16) Uani 1 1 d . . .
Cl2 Cl 0.77371(3) 0.23355(7) 0.71276(5) 0.0557(2) Uani 1 1 d . . .
N1 N 0.47693(8) 1.02539(16) 0.66161(11) 0.0265(4) Uani 1 1 d . . .
N2 N 0.49948(8) 0.87486(15) 0.56574(11) 0.0229(4) Uani 1 1 d . . .
N3 N 0.42461(8) 0.80486(16) 0.43712(11) 0.0252(4) Uani 1 1 d . . .
N4 N 0.81078(8) 0.26564(18) 0.91612(13) 0.0347(5) Uani 1 1 d . . .
N5 N 0.86314(8) 0.40040(17) 0.84135(11) 0.0281(4) Uani 1 1 d . . .
N6 N 0.81141(8) 0.52218(17) 0.71643(11) 0.0308(5) Uani 1 1 d . . .
Sn1 Sn 0.419034(7) 0.957028(13) 0.529918(9) 0.02470(5) Uani 1 1 d . . .
Sn2 Sn 0.772984(7) 0.394075(15) 0.805573(10) 0.03041(5) Uani 1 1 d . . .
O1 O 0.79221(8) 0.53229(19) 0.95198(13) 0.0569(6) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.340(3) . ?
C1 C2 1.369(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.355(3) . ?
C5 C6 1.460(3) . ?
C6 N2 1.361(3) . ?
C6 C7 1.406(3) . ?
C7 C14 1.421(3) . ?
C7 C8 1.483(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.390(3) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C21 1.397(3) . ?
C14 C15 1.487(3) . ?
C15 C20 1.385(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N2 1.363(3) . ?
C21 C22 1.460(3) . ?
C22 N3 1.355(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(3) . ?
C25 H25 0.9500 . ?
C26 N3 1.337(3) . ?
C26 H26 0.9500 . ?
C27 N4 1.339(3) . ?
C27 C28 1.375(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(3) . ?
C30 H30 0.9500 . ?
C31 N4 1.354(3) . ?
C31 C32 1.455(3) . ?
C32 N5 1.360(3) . ?
C32 C33 1.401(3) . ?
C33 C40 1.417(3) . ?
C33 C34 1.485(3) . ?
C34 C35 1.386(3) . ?
C34 C39 1.387(3) . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C47 1.405(3) . ?
C40 C41 1.487(3) . ?
C41 C42 1.377(4) . ?
C41 C46 1.385(4) . ?
C42 C43 1.386(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.363(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 N5 1.360(3) . ?
C47 C48 1.455(3) . ?
C48 N6 1.356(3) . ?
C48 C49 1.389(3) . ?
C49 C50 1.376(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.368(4) . ?
C51 H51 0.9500 . ?
C52 N6 1.341(3) . ?
C52 H52 0.9500 . ?
C53 O1 1.419(3) . ?
C53 C54 1.485(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.495(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.465(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O1 1.428(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Cl1 Sn1 2.4702(6) . ?
Cl2 Sn2 2.4882(7) . ?
N1 Sn1 2.4724(19) . ?
N2 Sn1 2.1489(18) . ?
N3 Sn1 2.4389(19) . ?
N4 Sn2 2.420(2) . ?
N5 Sn2 2.1476(19) . ?
N6 Sn2 2.523(2) . ?

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
N1 C1 C2 123.3(2) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 117.9(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.2(2) . . ?
N1 C5 C6 113.89(19) . . ?
C4 C5 C6 125.9(2) . . ?
N2 C6 C7 109.17(19) . . ?
N2 C6 C5 115.28(19) . . ?
C7 C6 C5 135.4(2) . . ?
C6 C7 C14 106.21(19) . . ?
C6 C7 C8 128.1(2) . . ?
C14 C7 C8 125.6(2) . . ?
C9 C8 C13 117.9(2) . . ?
C9 C8 C7 120.6(2) . . ?
C13 C8 C7 121.4(2) . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C21 C14 C7 106.66(19) . . ?
C21 C14 C15 125.6(2) . . ?
C7 C14 C15 127.7(2) . . ?
C20 C15 C16 117.9(2) . . ?
C20 C15 C14 120.5(2) . . ?
C16 C15 C14 121.5(2) . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.8(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 121.1(2) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N2 C21 C14 109.27(19) . . ?
N2 C21 C22 116.24(19) . . ?
C14 C21 C22 134.5(2) . . ?
N3 C22 C23 120.8(2) . . ?
N3 C22 C21 113.71(19) . . ?
C23 C22 C21 125.4(2) . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 118.2(2) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
N3 C26 C25 122.9(2) . . ?
N3 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
N4 C27 C28 122.6(3) . . ?
N4 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 118.3(3) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N4 C31 C30 120.3(2) . . ?
N4 C31 C32 114.0(2) . . ?
C30 C31 C32 125.6(2) . . ?
N5 C32 C33 109.4(2) . . ?
N5 C32 C31 115.9(2) . . ?
C33 C32 C31 134.7(2) . . ?
C32 C33 C40 106.5(2) . . ?
C32 C33 C34 127.1(2) . . ?
C40 C33 C34 126.4(2) . . ?
C35 C34 C39 118.2(2) . . ?
C35 C34 C33 121.7(2) . . ?
C39 C34 C33 120.0(2) . . ?
C34 C35 C36 120.6(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C34 121.0(3) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C47 C40 C33 106.3(2) . . ?
C47 C40 C41 126.7(2) . . ?
C33 C40 C41 126.6(2) . . ?
C42 C41 C46 118.0(2) . . ?
C42 C41 C40 119.6(2) . . ?
C46 C41 C40 122.3(2) . . ?
C41 C42 C43 121.0(3) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.6(3) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
N5 C47 C40 109.3(2) . . ?
N5 C47 C48 116.7(2) . . ?
C40 C47 C48 133.8(2) . . ?
N6 C48 C49 120.6(2) . . ?
N6 C48 C47 113.9(2) . . ?
C49 C48 C47 125.5(2) . . ?
C50 C49 C48 119.6(2) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 119.4(3) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C52 C51 C50 118.5(2) . . ?
C52 C51 H51 120.8 . . ?
C50 C51 H51 120.8 . . ?
N6 C52 C51 123.1(3) . . ?
N6 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
O1 C53 C54 106.7(2) . . ?
O1 C53 H53A 110.4 . . ?
C54 C53 H53A 110.4 . . ?
O1 C53 H53B 110.4 . . ?
C54 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C53 C54 C55 104.3(3) . . ?
C53 C54 H54A 110.9 . . ?
C55 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C55 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C56 C55 C54 105.3(3) . . ?
C56 C55 H55A 110.7 . . ?
C54 C55 H55A 110.7 . . ?
C56 C55 H55B 110.7 . . ?
C54 C55 H55B 110.7 . . ?
H55A C55 H55B 108.8 . . ?
O1 C56 C55 109.2(3) . . ?
O1 C56 H56A 109.8 . . ?
C55 C56 H56A 109.8 . . ?
O1 C56 H56B 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Sn1 124.82(17) . . ?
C5 N1 Sn1 115.94(14) . . ?
C6 N2 C21 108.69(18) . . ?
C6 N2 Sn1 126.69(14) . . ?
C21 N2 Sn1 124.58(15) . . ?
C26 N3 C22 119.1(2) . . ?
C26 N3 Sn1 124.57(16) . . ?
C22 N3 Sn1 115.56(14) . . ?
C27 N4 C31 119.6(2) . . ?
C27 N4 Sn2 123.95(18) . . ?
C31 N4 Sn2 115.83(15) . . ?
C47 N5 C32 108.52(19) . . ?
C47 N5 Sn2 126.63(15) . . ?
C32 N5 Sn2 124.23(15) . . ?
C52 N6 C48 118.8(2) . . ?
C52 N6 Sn2 126.31(17) . . ?
C48 N6 Sn2 114.61(15) . . ?
N2 Sn1 N3 69.05(6) . . ?
N2 Sn1 Cl1 93.69(5) . . ?
N3 Sn1 Cl1 87.79(5) . . ?
N2 Sn1 N1 67.87(6) . . ?
N3 Sn1 N1 136.42(6) . . ?
Cl1 Sn1 N1 88.65(5) . . ?
N5 Sn2 N4 69.31(7) . . ?
N5 Sn2 Cl2 91.33(6) . . ?
N4 Sn2 Cl2 87.80(5) . . ?
N5 Sn2 N6 67.71(7) . . ?
N4 Sn2 N6 136.86(7) . . ?
Cl2 Sn2 N6 89.66(5) . . ?
C53 O1 C56 106.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_d20458
_database_code_depnum_ccdc_archive 'CCDC 1970182'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-12-05 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_d20458              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: A highly disordered THF was queezed
;
# Added during the CSD deposition process: Thursday 05 December 2019 07:25 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H36 N6 Sn'
_chemical_formula_sum            'C52 H36 N6 Sn'
_chemical_formula_weight         863.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.999(3)
_cell_length_b                   13.8693(9)
_cell_length_c                   18.718(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.174(3)
_cell_angle_gamma                90.00
_cell_volume                     9546.4(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8687
_cell_measurement_theta_min      2.182
_cell_measurement_theta_max      22.982

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3520
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8029
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59437
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.07
_reflns_number_total             8446
_reflns_number_gt                5723
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0698P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8446
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.926
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.28564(10) 0.3911(3) 0.5971(2) 0.0441(10) Uani 1 1 d . . .
H1 H 0.3006 0.3439 0.5878 0.053 Uiso 1 1 calc R . .
C2 C 0.25299(10) 0.3623(3) 0.5987(2) 0.0464(10) Uani 1 1 d . . .
H2 H 0.2454 0.2969 0.5901 0.056 Uiso 1 1 calc R . .
C3 C 0.23155(10) 0.4313(3) 0.6133(2) 0.0448(10) Uani 1 1 d . . .
H3 H 0.2090 0.4136 0.6155 0.054 Uiso 1 1 calc R . .
C4 C 0.24298(10) 0.5255(2) 0.6245(2) 0.0407(9) Uani 1 1 d . . .
H4 H 0.2283 0.5734 0.6342 0.049 Uiso 1 1 calc R . .
C5 C 0.27612(9) 0.5510(2) 0.6217(2) 0.0351(8) Uani 1 1 d . . .
C6 C 0.29121(9) 0.6479(2) 0.6359(2) 0.0342(8) Uani 1 1 d . . .
C7 C 0.27673(9) 0.7391(2) 0.6404(2) 0.0361(8) Uani 1 1 d . . .
C8 C 0.23840(9) 0.7624(2) 0.6267(2) 0.0359(8) Uani 1 1 d . . .
C9 C 0.21039(10) 0.7478(2) 0.5547(2) 0.0407(9) Uani 1 1 d . . .
H9 H 0.2158 0.7245 0.5127 0.049 Uiso 1 1 calc R . .
C10 C 0.17486(11) 0.7666(3) 0.5434(3) 0.0510(11) Uani 1 1 d . . .
H10 H 0.1559 0.7554 0.4939 0.061 Uiso 1 1 calc R . .
C11 C 0.16664(11) 0.8013(3) 0.6031(3) 0.0551(11) Uani 1 1 d . . .
H11 H 0.1421 0.8134 0.5951 0.066 Uiso 1 1 calc R . .
C12 C 0.19406(12) 0.8188(3) 0.6746(3) 0.0553(11) Uani 1 1 d . . .
H12 H 0.1885 0.8444 0.7157 0.066 Uiso 1 1 calc R . .
C13 C 0.22964(11) 0.7990(3) 0.6864(2) 0.0451(10) Uani 1 1 d . . .
H13 H 0.2484 0.8104 0.7360 0.054 Uiso 1 1 calc R . .
C14 C 0.30540(9) 0.8048(2) 0.6592(2) 0.0357(8) Uani 1 1 d . . .
C15 C 0.30291(9) 0.9102(2) 0.6713(2) 0.0378(9) Uani 1 1 d . . .
C16 C 0.28546(11) 0.9708(3) 0.6093(3) 0.0508(11) Uani 1 1 d . . .
H16 H 0.2751 0.9449 0.5582 0.061 Uiso 1 1 calc R . .
C17 C 0.28283(12) 1.0688(3) 0.6204(3) 0.0588(12) Uani 1 1 d . . .
H17 H 0.2709 1.1094 0.5768 0.071 Uiso 1 1 calc R . .
C18 C 0.29707(11) 1.1075(3) 0.6928(3) 0.0570(12) Uani 1 1 d . . .
H18 H 0.2953 1.1748 0.7001 0.068 Uiso 1 1 calc R . .
C19 C 0.31409(12) 1.0483(3) 0.7556(3) 0.0548(11) Uani 1 1 d . . .
H19 H 0.3236 1.0747 0.8066 0.066 Uiso 1 1 calc R . .
C20 C 0.31750(11) 0.9507(3) 0.7453(3) 0.0470(10) Uani 1 1 d . . .
H20 H 0.3299 0.9109 0.7891 0.056 Uiso 1 1 calc R . .
C21 C 0.33644(9) 0.7509(2) 0.6648(2) 0.0378(9) Uani 1 1 d . . .
C22 C 0.37350(10) 0.7801(3) 0.6773(2) 0.0412(9) Uani 1 1 d . . .
C23 C 0.38473(10) 0.8765(3) 0.6815(2) 0.0481(10) Uani 1 1 d . . .
H23 H 0.3684 0.9274 0.6793 0.058 Uiso 1 1 calc R . .
C24 C 0.41971(11) 0.8965(3) 0.6889(3) 0.0615(12) Uani 1 1 d . . .
H24 H 0.4277 0.9615 0.6918 0.074 Uiso 1 1 calc R . .
C25 C 0.44292(13) 0.8226(4) 0.6921(3) 0.0757(15) Uani 1 1 d . . .
H25 H 0.4671 0.8348 0.6969 0.091 Uiso 1 1 calc R . .
C26 C 0.43002(12) 0.7305(3) 0.6881(3) 0.0731(15) Uani 1 1 d . . .
H26 H 0.4461 0.6791 0.6902 0.088 Uiso 1 1 calc R . .
C27 C 0.38208(11) 0.5484(3) 0.7976(2) 0.0512(11) Uani 1 1 d . . .
H27 H 0.3722 0.6114 0.7848 0.061 Uiso 1 1 calc R . .
C28 C 0.39874(12) 0.5244(3) 0.8746(3) 0.0575(12) Uani 1 1 d . . .
H28 H 0.3999 0.5689 0.9141 0.069 Uiso 1 1 calc R . .
C29 C 0.41365(11) 0.4338(3) 0.8928(3) 0.0570(11) Uani 1 1 d . . .
H29 H 0.4259 0.4153 0.9456 0.068 Uiso 1 1 calc R . .
C30 C 0.41073(11) 0.3701(3) 0.8343(2) 0.0492(10) Uani 1 1 d . . .
H30 H 0.4211 0.3075 0.8466 0.059 Uiso 1 1 calc R . .
C31 C 0.39261(9) 0.3978(3) 0.7573(2) 0.0406(9) Uani 1 1 d . . .
C32 C 0.38687(9) 0.3360(3) 0.6913(2) 0.0395(9) Uani 1 1 d . . .
C33 C 0.39847(9) 0.2428(2) 0.6823(2) 0.0379(9) Uani 1 1 d . . .
C34 C 0.42085(10) 0.1752(3) 0.7440(2) 0.0424(9) Uani 1 1 d . . .
C35 C 0.45703(12) 0.1656(4) 0.7641(3) 0.0869(18) Uani 1 1 d . . .
H35 H 0.4690 0.2037 0.7392 0.104 Uiso 1 1 calc R . .
C36 C 0.47683(14) 0.0995(5) 0.8215(4) 0.116(3) Uani 1 1 d . . .
H36 H 0.5022 0.0931 0.8348 0.139 Uiso 1 1 calc R . .
C37 C 0.46099(19) 0.0454(4) 0.8578(3) 0.091(2) Uani 1 1 d . . .
H37 H 0.4751 0.0040 0.8992 0.109 Uiso 1 1 calc R . .
C38 C 0.42521(18) 0.0501(3) 0.8355(3) 0.0817(16) Uani 1 1 d . . .
H38 H 0.4134 0.0081 0.8582 0.098 Uiso 1 1 calc R . .
C39 C 0.40509(13) 0.1150(3) 0.7798(3) 0.0650(13) Uani 1 1 d . . .
H39 H 0.3796 0.1182 0.7657 0.078 Uiso 1 1 calc R . .
C40 C 0.38360(9) 0.2235(2) 0.6019(2) 0.0369(9) Uani 1 1 d . . .
C41 C 0.38663(10) 0.1319(2) 0.5646(2) 0.0386(9) Uani 1 1 d . . .
C42 C 0.41829(11) 0.1080(3) 0.5552(3) 0.0565(11) Uani 1 1 d . . .
H42 H 0.4384 0.1511 0.5730 0.068 Uiso 1 1 calc R . .
C43 C 0.42097(13) 0.0221(3) 0.5202(3) 0.0693(14) Uani 1 1 d . . .
H43 H 0.4430 0.0058 0.5153 0.083 Uiso 1 1 calc R . .
C44 C 0.39181(15) -0.0395(3) 0.4927(3) 0.0696(14) Uani 1 1 d . . .
H44 H 0.3936 -0.0978 0.4677 0.084 Uiso 1 1 calc R . .
C45 C 0.36026(13) -0.0177(3) 0.5009(3) 0.0637(13) Uani 1 1 d . . .
H45 H 0.3401 -0.0604 0.4819 0.076 Uiso 1 1 calc R . .
C46 C 0.35791(11) 0.0676(3) 0.5374(3) 0.0500(11) Uani 1 1 d . . .
H46 H 0.3361 0.0821 0.5439 0.060 Uiso 1 1 calc R . .
C47 C 0.36340(9) 0.3059(2) 0.5653(2) 0.0397(9) Uani 1 1 d . . .
C48 C 0.34257(9) 0.3303(2) 0.4841(2) 0.0368(9) Uani 1 1 d . . .
C49 C 0.34183(10) 0.2758(3) 0.4210(2) 0.0438(9) Uani 1 1 d . . .
H49 H 0.3555 0.2179 0.4292 0.053 Uiso 1 1 calc R . .
C50 C 0.32105(11) 0.3065(3) 0.3467(2) 0.0502(10) Uani 1 1 d . . .
H50 H 0.3201 0.2696 0.3032 0.060 Uiso 1 1 calc R . .
C51 C 0.30167(11) 0.3911(3) 0.3360(3) 0.0538(11) Uani 1 1 d . . .
H51 H 0.2868 0.4130 0.2853 0.065 Uiso 1 1 calc R . .
C52 C 0.30442(11) 0.4431(3) 0.4006(3) 0.0501(10) Uani 1 1 d . . .
H52 H 0.2920 0.5031 0.3932 0.060 Uiso 1 1 calc R . .
N1 N 0.29733(8) 0.48345(19) 0.60825(18) 0.0383(7) Uani 1 1 d . . .
N2 N 0.32730(7) 0.65612(19) 0.65120(18) 0.0377(7) Uani 1 1 d . . .
N3 N 0.39654(9) 0.7077(2) 0.6815(2) 0.0616(10) Uani 1 1 d . . .
N4 N 0.37896(8) 0.4885(2) 0.73945(19) 0.0421(8) Uani 1 1 d . . .
N5 N 0.36543(8) 0.3732(2) 0.62037(18) 0.0411(7) Uani 1 1 d . . .
N6 N 0.32358(8) 0.4138(2) 0.47325(19) 0.0452(8) Uani 1 1 d . . .
Sn1 Sn 0.354052(7) 0.534260(17) 0.605629(16) 0.04206(11) Uani 1 1 d . . ''


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.351(4) . ?
C1 C2 1.377(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.353(4) . ?
C5 C6 1.454(5) . ?
C6 N2 1.361(4) . ?
C6 C7 1.407(5) . ?
C7 C14 1.398(5) . ?
C7 C8 1.487(5) . ?
C8 C9 1.387(5) . ?
C8 C13 1.392(5) . ?
C9 C10 1.377(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C21 1.417(5) . ?
C14 C15 1.487(5) . ?
C15 C16 1.381(5) . ?
C15 C20 1.392(5) . ?
C16 C17 1.385(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.358(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N2 1.362(4) . ?
C21 C22 1.464(5) . ?
C22 N3 1.344(5) . ?
C22 C23 1.403(5) . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(6) . ?
C25 H25 0.9500 . ?
C26 N3 1.334(5) . ?
C26 H26 0.9500 . ?
C27 N4 1.336(5) . ?
C27 C28 1.369(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(5) . ?
C30 H30 0.9500 . ?
C31 N4 1.359(5) . ?
C31 C32 1.446(5) . ?
C32 N5 1.367(4) . ?
C32 C33 1.405(5) . ?
C33 C40 1.410(5) . ?
C33 C34 1.484(5) . ?
C34 C35 1.351(6) . ?
C34 C39 1.369(6) . ?
C35 C36 1.396(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.330(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.325(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C47 1.412(5) . ?
C40 C41 1.477(5) . ?
C41 C46 1.384(5) . ?
C41 C42 1.385(5) . ?
C42 C43 1.383(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.364(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 N5 1.369(5) . ?
C47 C48 1.456(5) . ?
C48 N6 1.356(4) . ?
C48 C49 1.393(5) . ?
C49 C50 1.378(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.375(6) . ?
C51 H51 0.9500 . ?
C52 N6 1.334(5) . ?
C52 H52 0.9500 . ?
N1 Sn1 2.394(3) . ?
N2 Sn1 2.334(3) . ?
N4 Sn1 2.389(3) . ?
N5 Sn1 2.275(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 118.1(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.5(3) . . ?
N1 C5 C6 115.4(3) . . ?
C4 C5 C6 124.1(3) . . ?
N2 C6 C7 109.9(3) . . ?
N2 C6 C5 116.4(3) . . ?
C7 C6 C5 133.7(3) . . ?
C14 C7 C6 106.6(3) . . ?
C14 C7 C8 126.1(3) . . ?
C6 C7 C8 127.3(3) . . ?
C9 C8 C13 118.1(3) . . ?
C9 C8 C7 121.3(3) . . ?
C13 C8 C7 120.6(3) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C8 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C7 C14 C21 106.4(3) . . ?
C7 C14 C15 125.6(3) . . ?
C21 C14 C15 128.0(3) . . ?
C16 C15 C20 117.8(3) . . ?
C16 C15 C14 120.8(3) . . ?
C20 C15 C14 121.4(3) . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.6(4) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
N2 C21 C14 109.4(3) . . ?
N2 C21 C22 118.5(3) . . ?
C14 C21 C22 132.0(3) . . ?
N3 C22 C23 120.8(3) . . ?
N3 C22 C21 115.5(3) . . ?
C23 C22 C21 123.6(3) . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 117.5(4) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
N3 C26 C25 124.7(4) . . ?
N3 C26 H26 117.6 . . ?
C25 C26 H26 117.6 . . ?
N4 C27 C28 123.8(4) . . ?
N4 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C27 C28 C29 117.9(4) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 119.7(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N4 C31 C30 120.4(4) . . ?
N4 C31 C32 115.2(3) . . ?
C30 C31 C32 124.4(3) . . ?
N5 C32 C33 110.0(3) . . ?
N5 C32 C31 115.7(3) . . ?
C33 C32 C31 134.3(3) . . ?
C32 C33 C40 106.4(3) . . ?
C32 C33 C34 127.9(4) . . ?
C40 C33 C34 125.7(3) . . ?
C35 C34 C39 116.9(4) . . ?
C35 C34 C33 122.1(4) . . ?
C39 C34 C33 120.9(3) . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 121.6(5) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 118.9(5) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C39 120.6(5) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 121.8(5) . . ?
C34 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C47 C40 C33 106.5(3) . . ?
C47 C40 C41 127.2(3) . . ?
C33 C40 C41 126.2(3) . . ?
C46 C41 C42 117.8(3) . . ?
C46 C41 C40 121.2(3) . . ?
C42 C41 C40 121.0(3) . . ?
C41 C42 C43 120.7(4) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.3(4) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 121.6(4) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
N5 C47 C40 109.5(3) . . ?
N5 C47 C48 117.8(3) . . ?
C40 C47 C48 132.7(3) . . ?
N6 C48 C49 120.8(3) . . ?
N6 C48 C47 114.3(3) . . ?
C49 C48 C47 124.8(3) . . ?
C50 C49 C48 119.5(4) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C51 C50 C49 119.4(4) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 118.3(4) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
N6 C52 C51 123.5(4) . . ?
N6 C52 H52 118.3 . . ?
C51 C52 H52 118.3 . . ?
C5 N1 C1 118.7(3) . . ?
C5 N1 Sn1 117.9(2) . . ?
C1 N1 Sn1 123.3(2) . . ?
C6 N2 C21 107.7(3) . . ?
C6 N2 Sn1 117.6(2) . . ?
C21 N2 Sn1 129.8(2) . . ?
C26 N3 C22 117.9(3) . . ?
C27 N4 C31 118.4(4) . . ?
C27 N4 Sn1 123.8(3) . . ?
C31 N4 Sn1 117.7(2) . . ?
C32 N5 C47 107.6(3) . . ?
C32 N5 Sn1 120.5(2) . . ?
C47 N5 Sn1 128.9(2) . . ?
C52 N6 C48 118.4(3) . . ?
N5 Sn1 N2 139.94(11) . . ?
N5 Sn1 N4 68.34(11) . . ?
N2 Sn1 N4 82.60(10) . . ?
N5 Sn1 N1 81.63(10) . . ?
N2 Sn1 N1 68.36(9) . . ?
N4 Sn1 N1 84.72(11) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_d20457
_database_code_depnum_ccdc_archive 'CCDC 1970171'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-12-05 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H54 Cl N9 Sn3'
_chemical_formula_sum            'C78 H54 Cl N9 Sn3'
_chemical_formula_weight         1508.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4606(16)
_cell_length_b                   15.1842(16)
_cell_length_c                   19.5168(18)
_cell_angle_alpha                94.697(2)
_cell_angle_beta                 98.687(3)
_cell_angle_gamma                92.921(3)
_cell_volume                     4213.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.222
_cell_measurement_theta_max      21.675

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9022
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            84778
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.07
_reflns_number_total             14916
_reflns_number_gt                8881
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0787P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14916
_refine_ls_number_parameters     814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_restrained_S_all      0.881
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5861(4) 1.0315(4) 0.9377(3) 0.0524(14) Uani 1 1 d . . .
H1 H 0.5238 1.0165 0.9448 0.063 Uiso 1 1 calc R . .
C2 C 0.6097(4) 1.1179(4) 0.9291(3) 0.0603(15) Uani 1 1 d . . .
H2 H 0.5654 1.1618 0.9303 0.072 Uiso 1 1 calc R . .
C3 C 0.6992(4) 1.1389(4) 0.9186(3) 0.0655(17) Uani 1 1 d . . .
H3 H 0.7180 1.1984 0.9131 0.079 Uiso 1 1 calc R . .
C4 C 0.7624(4) 1.0738(3) 0.9160(3) 0.0585(15) Uani 1 1 d . . .
H4 H 0.8246 1.0883 0.9084 0.070 Uiso 1 1 calc R . .
C5 C 0.7342(3) 0.9867(3) 0.9246(3) 0.0459(12) Uani 1 1 d . . .
C6 C 0.7936(3) 0.9125(3) 0.9258(2) 0.0404(12) Uani 1 1 d . . .
C7 C 0.8837(3) 0.9004(3) 0.9122(3) 0.0449(12) Uani 1 1 d . . .
C8 C 0.9453(3) 0.9642(3) 0.8841(3) 0.0459(13) Uani 1 1 d . . .
C9 C 0.9141(4) 0.9985(4) 0.8212(3) 0.0626(16) Uani 1 1 d . . .
H9 H 0.8549 0.9780 0.7952 0.075 Uiso 1 1 calc R . .
C10 C 0.9697(5) 1.0629(4) 0.7961(3) 0.0780(19) Uani 1 1 d . . .
H10 H 0.9489 1.0855 0.7528 0.094 Uiso 1 1 calc R . .
C11 C 1.0565(4) 1.0939(4) 0.8353(4) 0.0804(15) Uani 1 1 d . . .
H11 H 1.0934 1.1396 0.8198 0.096 Uiso 1 1 calc R . .
C12 C 1.0873(4) 1.0581(4) 0.8955(3) 0.0576(15) Uani 1 1 d . . .
H12 H 1.1468 1.0777 0.9214 0.069 Uiso 1 1 calc R . .
C13 C 1.0329(4) 0.9934(3) 0.9195(3) 0.0506(13) Uani 1 1 d . . .
H13 H 1.0563 0.9685 0.9613 0.061 Uiso 1 1 calc R . .
C14 C 0.9060(3) 0.8145(3) 0.9303(3) 0.0446(12) Uani 1 1 d . . .
C15 C 0.9962(4) 0.7743(3) 0.9268(3) 0.0521(14) Uani 1 1 d . . .
C16 C 1.0325(4) 0.7675(4) 0.8651(4) 0.0701(17) Uani 1 1 d . . .
H16 H 0.9986 0.7885 0.8248 0.084 Uiso 1 1 calc R . .
C17 C 1.1176(5) 0.7305(4) 0.8610(4) 0.085(2) Uani 1 1 d . . .
H17 H 1.1416 0.7267 0.8182 0.102 Uiso 1 1 calc R . .
C18 C 1.1662(5) 0.6999(4) 0.9181(5) 0.0804(15) Uani 1 1 d . . .
H18 H 1.2240 0.6738 0.9152 0.096 Uiso 1 1 calc R . .
C19 C 1.1333(5) 0.7062(4) 0.9788(5) 0.091(3) Uani 1 1 d . . .
H19 H 1.1679 0.6841 1.0184 0.109 Uiso 1 1 calc R . .
C20 C 1.0484(4) 0.7449(3) 0.9849(3) 0.0649(17) Uani 1 1 d . . .
H20 H 1.0270 0.7509 1.0286 0.078 Uiso 1 1 calc R . .
C21 C 0.8257(3) 0.7781(3) 0.9529(3) 0.0431(12) Uani 1 1 d . . .
C22 C 0.7971(4) 0.6907(3) 0.9723(3) 0.0483(13) Uani 1 1 d . . .
C23 C 0.8523(4) 0.6191(3) 0.9784(3) 0.0598(16) Uani 1 1 d . . .
H23 H 0.9155 0.6240 0.9704 0.072 Uiso 1 1 calc R . .
C24 C 0.8137(4) 0.5396(4) 0.9965(4) 0.0741(19) Uani 1 1 d . . .
H24 H 0.8513 0.4903 1.0017 0.089 Uiso 1 1 calc R . .
C25 C 0.7234(4) 0.5324(4) 1.0067(4) 0.0710(18) Uani 1 1 d . . .
H25 H 0.6969 0.4785 1.0189 0.085 Uiso 1 1 calc R . .
C26 C 0.6709(4) 0.6046(3) 0.9991(3) 0.0623(16) Uani 1 1 d . . .
H26 H 0.6070 0.5993 1.0053 0.075 Uiso 1 1 calc R . .
C27 C 0.7344(4) 0.6634(4) 0.7984(3) 0.0565(14) Uani 1 1 d . . .
H27 H 0.7173 0.6200 0.8274 0.068 Uiso 1 1 calc R . .
C28 C 0.8135(4) 0.6533(4) 0.7681(3) 0.0670(17) Uani 1 1 d . . .
H28 H 0.8499 0.6035 0.7751 0.080 Uiso 1 1 calc R . .
C29 C 0.8388(4) 0.7184(4) 0.7267(3) 0.0664(17) Uani 1 1 d . . .
H29 H 0.8937 0.7141 0.7057 0.080 Uiso 1 1 calc R . .
C30 C 0.7846(4) 0.7874(4) 0.7166(3) 0.0565(15) Uani 1 1 d . . .
H30 H 0.8014 0.8315 0.6880 0.068 Uiso 1 1 calc R . .
C31 C 0.7043(4) 0.7947(3) 0.7476(3) 0.0494(13) Uani 1 1 d . . .
C32 C 0.6397(4) 0.8638(3) 0.7403(3) 0.0488(13) Uani 1 1 d . . .
C33 C 0.6335(4) 0.9403(4) 0.7034(3) 0.0557(15) Uani 1 1 d . . .
C34 C 0.6932(4) 0.9721(4) 0.6552(3) 0.0581(15) Uani 1 1 d . . .
C35 C 0.6950(5) 0.9293(5) 0.5918(4) 0.088(2) Uani 1 1 d . . .
H35 H 0.6596 0.8743 0.5794 0.105 Uiso 1 1 calc R . .
C36 C 0.7468(7) 0.9631(6) 0.5440(4) 0.113(3) Uani 1 1 d . . .
H36 H 0.7454 0.9316 0.4997 0.135 Uiso 1 1 calc R . .
C37 C 0.7979(6) 1.0386(6) 0.5601(5) 0.096(3) Uani 1 1 d . . .
H37 H 0.8326 1.0616 0.5272 0.115 Uiso 1 1 calc R . .
C38 C 0.8009(5) 1.0834(5) 0.6235(5) 0.086(2) Uani 1 1 d . . .
H38 H 0.8396 1.1365 0.6355 0.103 Uiso 1 1 calc R . .
C39 C 0.7471(4) 1.0518(4) 0.6716(3) 0.0697(18) Uani 1 1 d . . .
H39 H 0.7476 1.0847 0.7153 0.084 Uiso 1 1 calc R . .
C40 C 0.5550(4) 0.9825(3) 0.7217(3) 0.0538(14) Uani 1 1 d . . .
C41 C 0.5200(4) 1.0639(4) 0.6929(3) 0.0590(15) Uani 1 1 d . . .
C42 C 0.5244(5) 1.1424(4) 0.7332(4) 0.079(2) Uani 1 1 d . . .
H42 H 0.5497 1.1448 0.7812 0.095 Uiso 1 1 calc R . .
C43 C 0.4929(6) 1.2187(5) 0.7056(5) 0.100(3) Uani 1 1 d . . .
H43 H 0.4975 1.2727 0.7344 0.119 Uiso 1 1 calc R . .
C44 C 0.4557(6) 1.2161(6) 0.6380(5) 0.103(3) Uani 1 1 d . . .
H44 H 0.4340 1.2683 0.6191 0.124 Uiso 1 1 calc R . .
C45 C 0.4493(6) 1.1394(7) 0.5968(4) 0.108(3) Uani 1 1 d . . .
H45 H 0.4219 1.1376 0.5493 0.130 Uiso 1 1 calc R . .
C46 C 0.4825(5) 1.0634(5) 0.6236(3) 0.087(2) Uani 1 1 d . . .
H46 H 0.4794 1.0102 0.5939 0.104 Uiso 1 1 calc R . .
C47 C 0.5159(4) 0.9312(3) 0.7680(3) 0.0485(13) Uani 1 1 d . . .
C48 C 0.4344(4) 0.9342(3) 0.8022(3) 0.0497(13) Uani 1 1 d . . .
C49 C 0.3711(4) 0.9993(4) 0.7989(3) 0.0636(16) Uani 1 1 d . . .
H49 H 0.3781 1.0471 0.7713 0.076 Uiso 1 1 calc R . .
C50 C 0.2982(4) 0.9942(4) 0.8356(3) 0.0706(18) Uani 1 1 d . . .
H50 H 0.2545 1.0389 0.8334 0.085 Uiso 1 1 calc R . .
C51 C 0.2869(4) 0.9243(4) 0.8764(3) 0.0683(17) Uani 1 1 d . . .
H51 H 0.2362 0.9205 0.9021 0.082 Uiso 1 1 calc R . .
C52 C 0.3512(4) 0.8616(4) 0.8780(3) 0.0559(15) Uani 1 1 d . . .
H52 H 0.3446 0.8136 0.9055 0.067 Uiso 1 1 calc R . .
C53 C 0.3543(5) 0.7958(5) 0.6511(4) 0.085(2) Uani 1 1 d . . .
H53 H 0.3147 0.8098 0.6846 0.102 Uiso 1 1 calc R . .
C54 C 0.3514(6) 0.8450(5) 0.5931(4) 0.095(2) Uani 1 1 d . . .
H54 H 0.3113 0.8924 0.5872 0.114 Uiso 1 1 calc R . .
C55 C 0.4084(6) 0.8224(5) 0.5452(4) 0.094(2) Uani 1 1 d . . .
H55 H 0.4069 0.8539 0.5050 0.113 Uiso 1 1 calc R . .
C56 C 0.4681(5) 0.7544(4) 0.5543(3) 0.0784(19) Uani 1 1 d . . .
H56 H 0.5075 0.7390 0.5210 0.094 Uiso 1 1 calc R . .
C57 C 0.4689(5) 0.7088(4) 0.6143(3) 0.0672(17) Uani 1 1 d . . .
C58 C 0.5251(5) 0.6364(4) 0.6306(3) 0.0618(16) Uani 1 1 d . . .
C59 C 0.5952(5) 0.5927(4) 0.5996(3) 0.0664(17) Uani 1 1 d . . .
C60 C 0.6354(5) 0.6118(4) 0.5369(3) 0.0699(18) Uani 1 1 d . . .
C61 C 0.6986(6) 0.6826(5) 0.5382(4) 0.098(3) Uani 1 1 d . . .
H61 H 0.7116 0.7236 0.5784 0.117 Uiso 1 1 calc R . .
C62 C 0.7436(6) 0.6954(5) 0.4820(4) 0.104(3) Uani 1 1 d . . .
H62 H 0.7869 0.7449 0.4836 0.125 Uiso 1 1 calc R . .
C63 C 0.7256(7) 0.6366(6) 0.4239(4) 0.105(3) Uani 1 1 d . . .
H63 H 0.7573 0.6444 0.3854 0.126 Uiso 1 1 calc R . .
C64 C 0.6632(6) 0.5681(6) 0.4219(4) 0.105(3) Uani 1 1 d . . .
H64 H 0.6494 0.5281 0.3811 0.126 Uiso 1 1 calc R . .
C65 C 0.6193(6) 0.5549(5) 0.4771(4) 0.088(2) Uani 1 1 d . . .
H65 H 0.5761 0.5050 0.4745 0.105 Uiso 1 1 calc R . .
C66 C 0.6208(5) 0.5225(4) 0.6408(3) 0.0657(16) Uani 1 1 d . . .
C67 C 0.6876(6) 0.4584(4) 0.6258(3) 0.0751(19) Uani 1 1 d . . .
C68 C 0.7767(6) 0.4819(5) 0.6180(4) 0.091(2) Uani 1 1 d . . .
H68 H 0.7977 0.5427 0.6239 0.110 Uiso 1 1 calc R . .
C69 C 0.8379(7) 0.4191(7) 0.6017(5) 0.123(3) Uani 1 1 d . . .
H69 H 0.9005 0.4375 0.5977 0.148 Uiso 1 1 calc R . .
C70 C 0.8098(9) 0.3305(6) 0.5913(5) 0.125(3) Uani 1 1 d . . .
H70 H 0.8506 0.2881 0.5768 0.150 Uiso 1 1 calc R . .
C71 C 0.7219(8) 0.3053(5) 0.6023(4) 0.111(3) Uani 1 1 d . . .
H71 H 0.7028 0.2441 0.5998 0.133 Uiso 1 1 calc R . .
C72 C 0.6607(6) 0.3682(4) 0.6170(4) 0.092(2) Uani 1 1 d . . .
H72 H 0.5982 0.3495 0.6213 0.110 Uiso 1 1 calc R . .
C73 C 0.5680(5) 0.5294(4) 0.6956(3) 0.0651(17) Uani 1 1 d . . .
C74 C 0.5689(5) 0.4846(4) 0.7608(3) 0.0709(18) Uani 1 1 d . . .
C75 C 0.6304(5) 0.4196(4) 0.7813(4) 0.084(2) Uani 1 1 d . . .
H75 H 0.6757 0.4000 0.7540 0.101 Uiso 1 1 calc R . .
C76 C 0.6209(7) 0.3853(5) 0.8451(4) 0.098(3) Uani 1 1 d . . .
H76 H 0.6598 0.3403 0.8611 0.118 Uiso 1 1 calc R . .
C77 C 0.5570(7) 0.4156(5) 0.8837(4) 0.098(3) Uani 1 1 d . . .
H77 H 0.5511 0.3920 0.9266 0.118 Uiso 1 1 calc R . .
C78 C 0.5020(5) 0.4792(4) 0.8610(4) 0.082(2) Uani 1 1 d . . .
H78 H 0.4579 0.5002 0.8889 0.099 Uiso 1 1 calc R . .
Cl1 Cl 0.42277(10) 0.66511(10) 0.94835(9) 0.0708(5) Uani 1 1 d . . .
N1 N 0.6456(3) 0.9669(3) 0.9367(2) 0.0452(10) Uani 1 1 d . . .
N2 N 0.7587(3) 0.8380(2) 0.9500(2) 0.0438(10) Uani 1 1 d . . .
N3 N 0.7063(3) 0.6831(3) 0.9832(2) 0.0509(11) Uani 1 1 d . . .
N4 N 0.6803(3) 0.7319(3) 0.7889(2) 0.0500(11) Uani 1 1 d . . .
N5 N 0.5691(3) 0.8604(3) 0.7788(2) 0.0493(11) Uani 1 1 d . . .
N6 N 0.4243(3) 0.8652(3) 0.8419(2) 0.0496(11) Uani 1 1 d . . .
N7 N 0.4112(4) 0.7296(3) 0.6607(3) 0.0673(14) Uani 1 1 d . . .
N8 N 0.5111(4) 0.5968(3) 0.6890(2) 0.0640(13) Uani 1 1 d . . .
N9 N 0.5065(4) 0.5145(3) 0.8007(3) 0.0703(14) Uani 1 1 d . . .
Sn1 Sn 0.62314(3) 0.81719(2) 0.980687(18) 0.04734(12) Uani 1 1 d . . .
Sn2 Sn 0.53921(2) 0.75773(2) 0.841749(19) 0.04641(12) Uani 1 1 d . . .
Sn3 Sn 0.41078(3) 0.62894(3) 0.75664(2) 0.06897(15) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(6) . ?
C1 C2 1.369(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.366(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(7) . ?
C4 H4 0.9500 . ?
C5 N1 1.360(6) . ?
C5 C6 1.451(7) . ?
C6 N2 1.362(5) . ?
C6 C7 1.387(7) . ?
C7 C14 1.419(6) . ?
C7 C8 1.476(6) . ?
C8 C13 1.381(7) . ?
C8 C9 1.395(7) . ?
C9 C10 1.400(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.359(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C21 1.406(6) . ?
C14 C15 1.477(7) . ?
C15 C16 1.381(8) . ?
C15 C20 1.383(7) . ?
C16 C17 1.389(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.355(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.340(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.404(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N2 1.360(6) . ?
C21 C22 1.467(6) . ?
C22 N3 1.362(6) . ?
C22 C23 1.383(7) . ?
C23 C24 1.399(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.350(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.371(7) . ?
C25 H25 0.9500 . ?
C26 N3 1.350(6) . ?
C26 H26 0.9500 . ?
C27 N4 1.341(6) . ?
C27 C28 1.375(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.350(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(7) . ?
C30 H30 0.9500 . ?
C31 N4 1.363(6) . ?
C31 C32 1.442(7) . ?
C32 N5 1.355(6) . ?
C32 C33 1.416(7) . ?
C33 C40 1.409(8) . ?
C33 C34 1.462(7) . ?
C34 C35 1.356(8) . ?
C34 C39 1.393(8) . ?
C35 C36 1.394(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.320(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.357(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.404(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C47 1.402(7) . ?
C40 C41 1.481(7) . ?
C41 C42 1.366(8) . ?
C41 C46 1.378(8) . ?
C42 C43 1.386(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.344(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.350(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(9) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 N5 1.366(6) . ?
C47 C48 1.441(7) . ?
C48 N6 1.369(6) . ?
C48 C49 1.380(7) . ?
C49 C50 1.363(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.362(7) . ?
C51 H51 0.9500 . ?
C52 N6 1.357(6) . ?
C52 H52 0.9500 . ?
C53 N7 1.337(8) . ?
C53 C54 1.404(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.371(10) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.407(8) . ?
C56 H56 0.9500 . ?
C57 N7 1.351(8) . ?
C57 C58 1.429(8) . ?
C58 N8 1.368(7) . ?
C58 C59 1.422(8) . ?
C59 C66 1.418(8) . ?
C59 C60 1.474(8) . ?
C60 C61 1.372(9) . ?
C60 C65 1.378(8) . ?
C61 C62 1.377(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.368(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.336(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.354(10) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C73 1.404(8) . ?
C66 C67 1.449(9) . ?
C67 C68 1.355(9) . ?
C67 C72 1.395(9) . ?
C68 C69 1.383(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.375(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.362(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.378(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 N8 1.348(7) . ?
C73 C74 1.491(8) . ?
C74 N9 1.350(8) . ?
C74 C75 1.404(9) . ?
C75 C76 1.410(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.353(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.344(10) . ?
C77 H77 0.9500 . ?
C78 N9 1.341(7) . ?
C78 H78 0.9500 . ?
N1 Sn1 2.517(4) . ?
N2 Sn1 2.151(4) . ?
N3 Sn1 2.417(4) . ?
N4 Sn2 2.456(4) . ?
N5 Sn2 2.129(4) . ?
N6 Sn2 2.388(4) . ?
N7 Sn3 2.513(5) . ?
N8 Sn3 2.152(5) . ?
N9 Sn3 2.409(5) . ?
Sn1 Sn2 2.8521(6) . ?
Sn2 Sn3 2.8632(6) . ?

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
N1 C1 C2 123.8(5) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 119.8(5) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 125.5(5) . . ?
N2 C6 C7 109.6(4) . . ?
N2 C6 C5 115.7(4) . . ?
C7 C6 C5 134.5(4) . . ?
C6 C7 C14 107.0(4) . . ?
C6 C7 C8 126.9(4) . . ?
C14 C7 C8 126.1(5) . . ?
C13 C8 C9 118.4(5) . . ?
C13 C8 C7 121.8(5) . . ?
C9 C8 C7 119.8(5) . . ?
C10 C9 C8 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.6(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 121.4(5) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C21 C14 C7 105.6(4) . . ?
C21 C14 C15 128.3(4) . . ?
C7 C14 C15 126.1(4) . . ?
C16 C15 C20 117.9(6) . . ?
C16 C15 C14 120.5(5) . . ?
C20 C15 C14 121.6(5) . . ?
C15 C16 C17 121.3(7) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 119.8(7) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.3(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 121.1(7) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 119.6(7) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
N2 C21 C14 109.6(4) . . ?
N2 C21 C22 115.4(4) . . ?
C14 C21 C22 134.7(5) . . ?
N3 C22 C23 120.2(4) . . ?
N3 C22 C21 113.6(4) . . ?
C23 C22 C21 126.1(5) . . ?
C22 C23 C24 119.0(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 118.6(5) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N3 C26 C25 122.7(5) . . ?
N3 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
N4 C27 C28 122.9(5) . . ?
N4 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 118.0(5) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C30 C29 C28 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
N4 C31 C30 119.8(5) . . ?
N4 C31 C32 113.8(5) . . ?
C30 C31 C32 126.4(5) . . ?
N5 C32 C33 109.0(5) . . ?
N5 C32 C31 116.2(4) . . ?
C33 C32 C31 134.7(5) . . ?
C40 C33 C32 105.8(4) . . ?
C40 C33 C34 124.9(5) . . ?
C32 C33 C34 129.3(5) . . ?
C35 C34 C39 116.9(5) . . ?
C35 C34 C33 122.5(6) . . ?
C39 C34 C33 120.5(5) . . ?
C34 C35 C36 122.3(7) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C37 C36 C35 120.4(8) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.1(7) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.5(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 119.8(7) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C47 C40 C33 107.7(5) . . ?
C47 C40 C41 127.9(5) . . ?
C33 C40 C41 124.4(5) . . ?
C42 C41 C46 117.4(6) . . ?
C42 C41 C40 121.8(5) . . ?
C46 C41 C40 120.8(6) . . ?
C41 C42 C43 121.4(7) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 120.0(8) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.1(7) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 120.2(8) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.8(7) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
N5 C47 C40 108.2(5) . . ?
N5 C47 C48 116.0(4) . . ?
C40 C47 C48 135.7(5) . . ?
N6 C48 C49 120.4(5) . . ?
N6 C48 C47 113.5(5) . . ?
C49 C48 C47 126.1(5) . . ?
C50 C49 C48 119.4(5) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 121.0(5) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 117.5(5) . . ?
C52 C51 H51 121.2 . . ?
C50 C51 H51 121.2 . . ?
C51 C52 N6 122.6(5) . . ?
C51 C52 H52 118.7 . . ?
N6 C52 H52 118.7 . . ?
N7 C53 C54 121.9(7) . . ?
N7 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C55 C54 C53 117.7(7) . . ?
C55 C54 H54 121.2 . . ?
C53 C54 H54 121.2 . . ?
C54 C55 C56 121.3(7) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C55 C56 C57 118.1(7) . . ?
C55 C56 H56 120.9 . . ?
C57 C56 H56 120.9 . . ?
N7 C57 C56 120.7(6) . . ?
N7 C57 C58 114.3(6) . . ?
C56 C57 C58 125.0(7) . . ?
N8 C58 C59 109.0(5) . . ?
N8 C58 C57 116.2(6) . . ?
C59 C58 C57 134.9(6) . . ?
C58 C59 C66 106.2(6) . . ?
C58 C59 C60 129.4(6) . . ?
C66 C59 C60 124.3(6) . . ?
C61 C60 C65 116.7(6) . . ?
C61 C60 C59 121.0(6) . . ?
C65 C60 C59 121.9(6) . . ?
C60 C61 C62 121.1(7) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C63 C62 C61 119.9(8) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 119.4(8) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 120.9(8) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C60 121.9(7) . . ?
C64 C65 H65 119.1 . . ?
C60 C65 H65 119.1 . . ?
C73 C66 C59 105.8(6) . . ?
C73 C66 C67 129.6(6) . . ?
C59 C66 C67 124.6(6) . . ?
C68 C67 C72 116.9(7) . . ?
C68 C67 C66 122.9(6) . . ?
C72 C67 C66 120.2(7) . . ?
C67 C68 C69 121.4(8) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C70 C69 C68 121.2(9) . . ?
C70 C69 H69 119.4 . . ?
C68 C69 H69 119.4 . . ?
C71 C70 C69 118.2(9) . . ?
C71 C70 H70 120.9 . . ?
C69 C70 H70 120.9 . . ?
C70 C71 C72 120.1(8) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C67 122.0(8) . . ?
C71 C72 H72 119.0 . . ?
C67 C72 H72 119.0 . . ?
N8 C73 C66 110.8(5) . . ?
N8 C73 C74 115.1(6) . . ?
C66 C73 C74 133.7(6) . . ?
N9 C74 C75 122.1(6) . . ?
N9 C74 C73 113.6(6) . . ?
C75 C74 C73 124.2(7) . . ?
C74 C75 C76 115.9(7) . . ?
C74 C75 H75 122.0 . . ?
C76 C75 H75 122.0 . . ?
C77 C76 C75 120.9(7) . . ?
C77 C76 H76 119.6 . . ?
C75 C76 H76 119.6 . . ?
C76 C77 C78 119.4(8) . . ?
C76 C77 H77 120.3 . . ?
C78 C77 H77 120.3 . . ?
N9 C78 C77 123.0(8) . . ?
N9 C78 H78 118.5 . . ?
C77 C78 H78 118.5 . . ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Sn1 125.8(3) . . ?
C5 N1 Sn1 113.9(3) . . ?
C21 N2 C6 108.1(4) . . ?
C21 N2 Sn1 125.0(3) . . ?
C6 N2 Sn1 126.9(3) . . ?
C26 N3 C22 119.1(4) . . ?
C26 N3 Sn1 124.5(4) . . ?
C22 N3 Sn1 116.2(3) . . ?
C27 N4 C31 119.0(5) . . ?
C27 N4 Sn2 125.7(3) . . ?
C31 N4 Sn2 115.3(3) . . ?
C32 N5 C47 109.3(4) . . ?
C32 N5 Sn2 126.1(3) . . ?
C47 N5 Sn2 124.5(3) . . ?
C52 N6 C48 119.1(4) . . ?
C52 N6 Sn2 124.6(3) . . ?
C48 N6 Sn2 116.3(3) . . ?
C53 N7 C57 120.2(6) . . ?
C53 N7 Sn3 124.2(5) . . ?
C57 N7 Sn3 115.4(4) . . ?
C73 N8 C58 108.1(5) . . ?
C73 N8 Sn3 124.7(4) . . ?
C58 N8 Sn3 127.1(4) . . ?
C78 N9 C74 118.6(6) . . ?
C78 N9 Sn3 125.0(5) . . ?
C74 N9 Sn3 116.4(4) . . ?
N2 Sn1 N3 69.02(14) . . ?
N2 Sn1 N1 67.70(14) . . ?
N3 Sn1 N1 136.11(14) . . ?
N2 Sn1 Sn2 91.97(11) . . ?
N3 Sn1 Sn2 88.08(10) . . ?
N1 Sn1 Sn2 86.39(9) . . ?
N5 Sn2 N6 69.63(15) . . ?
N5 Sn2 N4 68.42(15) . . ?
N6 Sn2 N4 138.05(14) . . ?
N5 Sn2 Sn1 106.50(12) . . ?
N6 Sn2 Sn1 92.03(10) . . ?
N4 Sn2 Sn1 100.08(10) . . ?
N5 Sn2 Sn3 107.57(12) . . ?
N6 Sn2 Sn3 92.64(10) . . ?
N4 Sn2 Sn3 99.32(10) . . ?
Sn1 Sn2 Sn3 145.070(16) . . ?
N8 Sn3 N9 69.46(18) . . ?
N8 Sn3 N7 66.89(18) . . ?
N9 Sn3 N7 135.92(19) . . ?
N8 Sn3 Sn2 92.50(12) . . ?
N9 Sn3 Sn2 88.86(12) . . ?
N7 Sn3 Sn2 87.12(11) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.085

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.014 0.500 1321.9 122.5
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_d20556
_database_code_depnum_ccdc_archive 'CCDC 1970180'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-12-05 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_d20556              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        304 Ang**3
RESPONSE: A highly disordered THF molecule was squeezed.
;
# Added during the CSD deposition process: Thursday 05 December 2019 07:18 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C87 H70 F3 N9 O5 S Sn3'
_chemical_formula_sum            'C87 H70 F3 N9 O5 S Sn3'
_chemical_formula_weight         1766.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.9751(7)
_cell_length_b                   20.5456(7)
_cell_length_c                   17.8253(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.1750(10)
_cell_angle_gamma                90.00
_cell_volume                     7947.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      2.494
_cell_measurement_theta_max      24.999

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3552
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6963
_exptl_absorpt_correction_T_max  0.8056
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            74095
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.03
_reflns_number_total             14014
_reflns_number_gt                11761
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0313P)²+11.9425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14014
_refine_ls_number_parameters     971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0783
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.09412(17) 0.36632(18) 0.3739(2) 0.0431(9) Uani 1 1 d . . .
H1 H 0.1018 0.3289 0.4069 0.052 Uiso 1 1 calc R . .
C2 C 0.09003(19) 0.3595(2) 0.2953(3) 0.0504(11) Uani 1 1 d . . .
H2 H 0.0951 0.3181 0.2747 0.060 Uiso 1 1 calc R . .
C3 C 0.07841(19) 0.4138(2) 0.2475(2) 0.0486(10) Uani 1 1 d . . .
H3 H 0.0761 0.4102 0.1934 0.058 Uiso 1 1 calc R . .
C4 C 0.07013(17) 0.47317(19) 0.2780(2) 0.0411(9) Uani 1 1 d . . .
H4 H 0.0614 0.5107 0.2451 0.049 Uiso 1 1 calc R . .
C5 C 0.07473(15) 0.47779(17) 0.3577(2) 0.0315(8) Uani 1 1 d . . .
C6 C 0.06852(14) 0.53684(16) 0.3982(2) 0.0292(7) Uani 1 1 d . . .
C7 C 0.05588(15) 0.60209(17) 0.3754(2) 0.0309(8) Uani 1 1 d . . .
C8 C 0.03559(16) 0.63083(17) 0.2943(2) 0.0323(8) Uani 1 1 d . . .
C9 C 0.07529(18) 0.6446(2) 0.2522(2) 0.0483(10) Uani 1 1 d . . .
H9 H 0.1179 0.6346 0.2749 0.058 Uiso 1 1 calc R . .
C10 C 0.0536(2) 0.6727(2) 0.1775(3) 0.0537(11) Uani 1 1 d . . .
H10 H 0.0814 0.6816 0.1495 0.064 Uiso 1 1 calc R . .
C11 C -0.0073(2) 0.6878(2) 0.1437(2) 0.0493(10) Uani 1 1 d . . .
H11 H -0.0219 0.7065 0.0921 0.059 Uiso 1 1 calc R . .
C12 C -0.04725(19) 0.6758(2) 0.1851(2) 0.0485(10) Uani 1 1 d . . .
H12 H -0.0895 0.6871 0.1626 0.058 Uiso 1 1 calc R . .
C13 C -0.02599(17) 0.64723(19) 0.2596(2) 0.0406(9) Uani 1 1 d . . .
H13 H -0.0541 0.6387 0.2873 0.049 Uiso 1 1 calc R . .
C14 C 0.05825(14) 0.63730(17) 0.4440(2) 0.0298(8) Uani 1 1 d . . .
C15 C 0.04826(15) 0.70909(17) 0.4445(2) 0.0309(8) Uani 1 1 d . . .
C16 C -0.00773(17) 0.73461(18) 0.4424(2) 0.0402(9) Uani 1 1 d . . .
H16 H -0.0399 0.7061 0.4441 0.048 Uiso 1 1 calc R . .
C17 C -0.01782(18) 0.80105(19) 0.4379(2) 0.0453(10) Uani 1 1 d . . .
H17 H -0.0567 0.8177 0.4365 0.054 Uiso 1 1 calc R . .
C18 C 0.02744(18) 0.84271(19) 0.4353(2) 0.0445(10) Uani 1 1 d . . .
H18 H 0.0208 0.8884 0.4335 0.053 Uiso 1 1 calc R . .
C19 C 0.08278(19) 0.8178(2) 0.4354(3) 0.0546(11) Uani 1 1 d . . .
H19 H 0.1144 0.8465 0.4324 0.066 Uiso 1 1 calc R . .
C20 C 0.09307(17) 0.75163(19) 0.4398(3) 0.0459(10) Uani 1 1 d . . .
H20 H 0.1317 0.7352 0.4395 0.055 Uiso 1 1 calc R . .
C21 C 0.07154(14) 0.59211(16) 0.5067(2) 0.0275(7) Uani 1 1 d . . .
C22 C 0.07666(14) 0.59559(17) 0.5899(2) 0.0296(8) Uani 1 1 d . . .
C23 C 0.06861(16) 0.65119(18) 0.6293(2) 0.0369(8) Uani 1 1 d . . .
H23 H 0.0613 0.6919 0.6027 0.044 Uiso 1 1 calc R . .
C24 C 0.07130(17) 0.6469(2) 0.7077(2) 0.0427(9) Uani 1 1 d . . .
H24 H 0.0656 0.6847 0.7353 0.051 Uiso 1 1 calc R . .
C25 C 0.08228(17) 0.5875(2) 0.7458(2) 0.0454(10) Uani 1 1 d . . .
H25 H 0.0842 0.5835 0.7996 0.054 Uiso 1 1 calc R . .
C26 C 0.09035(16) 0.5340(2) 0.7037(2) 0.0401(9) Uani 1 1 d . . .
H26 H 0.0978 0.4930 0.7298 0.048 Uiso 1 1 calc R . .
C27 C 0.21768(17) 0.37377(18) 0.7550(2) 0.0402(9) Uani 1 1 d . . .
H27 H 0.2058 0.3387 0.7184 0.048 Uiso 1 1 calc R . .
C28 C 0.22387(19) 0.3623(2) 0.8332(2) 0.0477(10) Uani 1 1 d . . .
H28 H 0.2169 0.3202 0.8507 0.057 Uiso 1 1 calc R . .
C29 C 0.2404(2) 0.4137(2) 0.8855(2) 0.0494(10) Uani 1 1 d . . .
H29 H 0.2449 0.4074 0.9399 0.059 Uiso 1 1 calc R . .
C30 C 0.25062(18) 0.47441(19) 0.8591(2) 0.0423(9) Uani 1 1 d . . .
H30 H 0.2621 0.5099 0.8952 0.051 Uiso 1 1 calc R . .
C31 C 0.24396(15) 0.48337(17) 0.7794(2) 0.0300(8) Uani 1 1 d . . .
C32 C 0.25244(15) 0.54386(17) 0.7427(2) 0.0295(7) Uani 1 1 d . . .
C33 C 0.26652(15) 0.60859(17) 0.7680(2) 0.0312(8) Uani 1 1 d . . .
C34 C 0.28152(16) 0.63465(17) 0.8504(2) 0.0330(8) Uani 1 1 d . . .
C35 C 0.34180(17) 0.65174(18) 0.8936(2) 0.0399(9) Uani 1 1 d . . .
H35 H 0.3731 0.6477 0.8700 0.048 Uiso 1 1 calc R . .
C36 C 0.35675(18) 0.6747(2) 0.9712(2) 0.0451(10) Uani 1 1 d . . .
H36 H 0.3981 0.6864 0.9998 0.054 Uiso 1 1 calc R . .
C37 C 0.31246(19) 0.68032(19) 1.0064(2) 0.0454(10) Uani 1 1 d . . .
H37 H 0.3229 0.6950 1.0597 0.054 Uiso 1 1 calc R . .
C38 C 0.25239(19) 0.6644(2) 0.9636(2) 0.0515(11) Uani 1 1 d . . .
H38 H 0.2212 0.6688 0.9875 0.062 Uiso 1 1 calc R . .
C39 C 0.23710(18) 0.6421(2) 0.8858(2) 0.0469(10) Uani 1 1 d . . .
H39 H 0.1954 0.6318 0.8568 0.056 Uiso 1 1 calc R . .
C40 C 0.26437(15) 0.64527(17) 0.6998(2) 0.0320(8) Uani 1 1 d . . .
C41 C 0.26589(16) 0.71749(17) 0.6955(2) 0.0333(8) Uani 1 1 d . . .
C42 C 0.31578(19) 0.75458(19) 0.7383(2) 0.0455(10) Uani 1 1 d . . .
H42 H 0.3522 0.7334 0.7704 0.055 Uiso 1 1 calc R . .
C43 C 0.3142(2) 0.8220(2) 0.7359(3) 0.0567(12) Uani 1 1 d . . .
H43 H 0.3491 0.8463 0.7664 0.068 Uiso 1 1 calc R . .
C44 C 0.2624(2) 0.8535(2) 0.6894(3) 0.0543(11) Uani 1 1 d . . .
H44 H 0.2611 0.8997 0.6878 0.065 Uiso 1 1 calc R . .
C45 C 0.2122(2) 0.8178(2) 0.6451(3) 0.0529(11) Uani 1 1 d . . .
H45 H 0.1764 0.8395 0.6122 0.063 Uiso 1 1 calc R . .
C46 C 0.21375(17) 0.7506(2) 0.6483(3) 0.0468(10) Uani 1 1 d . . .
H46 H 0.1786 0.7266 0.6178 0.056 Uiso 1 1 calc R . .
C47 C 0.25060(14) 0.60088(16) 0.6361(2) 0.0287(7) Uani 1 1 d . . .
C48 C 0.24526(14) 0.60398(17) 0.5522(2) 0.0297(8) Uani 1 1 d . . .
C49 C 0.25672(16) 0.65927(18) 0.5140(2) 0.0371(8) Uani 1 1 d . . .
H49 H 0.2678 0.6991 0.5423 0.044 Uiso 1 1 calc R . .
C50 C 0.25194(17) 0.6559(2) 0.4352(2) 0.0422(9) Uani 1 1 d . . .
H50 H 0.2601 0.6931 0.4086 0.051 Uiso 1 1 calc R . .
C51 C 0.23500(16) 0.5975(2) 0.3952(2) 0.0412(9) Uani 1 1 d . . .
H51 H 0.2311 0.5940 0.3406 0.049 Uiso 1 1 calc R . .
C52 C 0.22388(15) 0.54457(19) 0.4358(2) 0.0363(8) Uani 1 1 d . . .
H52 H 0.2118 0.5046 0.4082 0.044 Uiso 1 1 calc R . .
C53 C 0.28009(19) 0.3676(2) 0.4113(3) 0.0533(11) Uani 1 1 d . . .
H53 H 0.2610 0.3309 0.4259 0.064 Uiso 1 1 calc R . .
C54 C 0.2712(2) 0.3783(2) 0.3323(3) 0.0673(14) Uani 1 1 d . . .
H54 H 0.2461 0.3497 0.2931 0.081 Uiso 1 1 calc R . .
C55 C 0.2992(2) 0.4311(3) 0.3105(3) 0.0620(13) Uani 1 1 d . . .
H55 H 0.2939 0.4391 0.2562 0.074 Uiso 1 1 calc R . .
C56 C 0.33469(17) 0.4720(2) 0.3684(2) 0.0455(10) Uani 1 1 d . . .
H56 H 0.3539 0.5088 0.3544 0.055 Uiso 1 1 calc R . .
C57 C 0.34251(15) 0.45909(18) 0.4482(2) 0.0350(8) Uani 1 1 d . . .
C58 C 0.37592(14) 0.49992(17) 0.5144(2) 0.0299(8) Uani 1 1 d . . .
C59 C 0.41011(15) 0.55798(17) 0.5239(2) 0.0318(8) Uani 1 1 d . . .
C60 C 0.43138(15) 0.59278(18) 0.4650(2) 0.0321(8) Uani 1 1 d . . .
C61 C 0.42268(17) 0.65948(19) 0.4541(2) 0.0415(9) Uani 1 1 d . . .
H61 H 0.3990 0.6823 0.4803 0.050 Uiso 1 1 calc R . .
C62 C 0.44863(19) 0.6930(2) 0.4048(2) 0.0507(11) Uani 1 1 d . . .
H62 H 0.4428 0.7386 0.3977 0.061 Uiso 1 1 calc R . .
C63 C 0.48248(19) 0.6602(2) 0.3666(3) 0.0535(11) Uani 1 1 d . . .
H63 H 0.5010 0.6833 0.3342 0.064 Uiso 1 1 calc R . .
C64 C 0.48973(17) 0.5943(2) 0.3749(2) 0.0495(11) Uani 1 1 d . . .
H64 H 0.5121 0.5715 0.3469 0.059 Uiso 1 1 calc R . .
C65 C 0.46460(16) 0.5607(2) 0.4240(2) 0.0388(9) Uani 1 1 d . . .
H65 H 0.4702 0.5149 0.4297 0.047 Uiso 1 1 calc R . .
C66 C 0.42597(15) 0.57578(17) 0.6047(2) 0.0310(8) Uani 1 1 d . . .
C67 C 0.46278(15) 0.63365(18) 0.6419(2) 0.0333(8) Uani 1 1 d . . .
C68 C 0.43409(19) 0.6888(2) 0.6580(2) 0.0502(10) Uani 1 1 d . . .
H68 H 0.3907 0.6889 0.6465 0.060 Uiso 1 1 calc R . .
C69 C 0.4676(2) 0.7433(2) 0.6903(3) 0.0607(12) Uani 1 1 d . . .
H69 H 0.4472 0.7809 0.7001 0.073 Uiso 1 1 calc R . .
C70 C 0.5307(2) 0.7438(2) 0.7085(3) 0.0647(14) Uani 1 1 d . . .
H70 H 0.5539 0.7814 0.7310 0.078 Uiso 1 1 calc R . .
C71 C 0.5596(2) 0.6898(3) 0.6938(3) 0.0637(13) Uani 1 1 d . . .
H71 H 0.6032 0.6897 0.7068 0.076 Uiso 1 1 calc R . .
C72 C 0.52579(17) 0.6349(2) 0.6599(2) 0.0474(10) Uani 1 1 d . . .
H72 H 0.5464 0.5979 0.6491 0.057 Uiso 1 1 calc R . .
C73 C 0.40183(14) 0.52741(17) 0.6414(2) 0.0295(8) Uani 1 1 d . . .
C74 C 0.40617(15) 0.51391(18) 0.7236(2) 0.0327(8) Uani 1 1 d . . .
C75 C 0.43572(17) 0.55304(19) 0.7884(2) 0.0407(9) Uani 1 1 d . . .
H75 H 0.4537 0.5932 0.7811 0.049 Uiso 1 1 calc R . .
C76 C 0.43874(18) 0.5329(2) 0.8638(2) 0.0456(10) Uani 1 1 d . . .
H76 H 0.4586 0.5592 0.9088 0.055 Uiso 1 1 calc R . .
C77 C 0.41252(18) 0.4742(2) 0.8730(2) 0.0478(10) Uani 1 1 d . . .
H77 H 0.4146 0.4590 0.9241 0.057 Uiso 1 1 calc R . .
C78 C 0.38354(17) 0.4384(2) 0.8064(2) 0.0425(9) Uani 1 1 d . . .
H78 H 0.3650 0.3984 0.8126 0.051 Uiso 1 1 calc R . .
C79 C 0.2270(2) 0.1978(3) 0.6225(3) 0.0716(14) Uani 1 1 d . . .
C80 C 0.4547(3) 0.1909(3) 0.4665(3) 0.0872(17) Uani 1 1 d . . .
H80A H 0.4498 0.1619 0.4205 0.105 Uiso 1 1 calc R . .
H80B H 0.4843 0.2258 0.4660 0.105 Uiso 1 1 calc R . .
C81 C 0.3955(4) 0.2187(6) 0.4628(6) 0.162(4) Uani 1 1 d . . .
H81A H 0.3962 0.2665 0.4566 0.194 Uiso 1 1 calc R . .
H81B H 0.3623 0.2006 0.4169 0.194 Uiso 1 1 calc R . .
C82 C 0.3850(4) 0.2031(5) 0.5331(7) 0.159(4) Uani 1 1 d . . .
H82A H 0.3480 0.1752 0.5219 0.191 Uiso 1 1 calc R . .
H82B H 0.3780 0.2432 0.5597 0.191 Uiso 1 1 calc R . .
C83 C 0.4395(3) 0.1683(3) 0.5847(4) 0.0966(19) Uani 1 1 d . . .
H83A H 0.4622 0.1956 0.6308 0.116 Uiso 1 1 calc R . .
H83B H 0.4272 0.1273 0.6044 0.116 Uiso 1 1 calc R . .
C84 C 0.3441(4) 0.4958(4) 0.0713(4) 0.122(3) Uani 1 1 d . . .
H84A H 0.3387 0.4522 0.0462 0.146 Uiso 1 1 calc R . .
H84B H 0.3099 0.5241 0.0398 0.146 Uiso 1 1 calc R . .
C85 C 0.4018(3) 0.5229(3) 0.0734(3) 0.0855(17) Uani 1 1 d . . .
H85A H 0.3965 0.5537 0.0289 0.103 Uiso 1 1 calc R . .
H85B H 0.4311 0.4884 0.0708 0.103 Uiso 1 1 calc R . .
C86 C 0.4236(3) 0.5572(3) 0.1508(3) 0.0736(14) Uani 1 1 d . . .
H86A H 0.4070 0.6020 0.1462 0.088 Uiso 1 1 calc R . .
H86B H 0.4691 0.5589 0.1719 0.088 Uiso 1 1 calc R . .
C87 C 0.3985(3) 0.5161(3) 0.2016(3) 0.0855(17) Uani 1 1 d . . .
H87A H 0.4277 0.4807 0.2263 0.103 Uiso 1 1 calc R . .
H87B H 0.3917 0.5427 0.2443 0.103 Uiso 1 1 calc R . .
F1 F 0.27426(16) 0.2238(2) 0.6752(2) 0.1228(14) Uani 1 1 d . A .
F2 F 0.1852(3) 0.2063(4) 0.6685(4) 0.091(2) Uiso 0.50 1 d P A 1
F2' F 0.1871(3) 0.1694(4) 0.6504(4) 0.0804(18) Uiso 0.50 1 d P A 2
F3 F 0.2448(3) 0.14197(19) 0.6073(3) 0.170(2) Uani 1 1 d . A .
N1 N 0.08757(13) 0.42406(14) 0.40501(17) 0.0350(7) Uani 1 1 d . . .
N2 N 0.07758(11) 0.53202(13) 0.47769(16) 0.0277(6) Uani 1 1 d . . .
N3 N 0.08815(12) 0.53702(14) 0.62777(17) 0.0320(7) Uani 1 1 d . . .
N4 N 0.22763(12) 0.43222(14) 0.72810(17) 0.0303(6) Uani 1 1 d . . .
N5 N 0.24371(12) 0.54057(13) 0.66351(16) 0.0279(6) Uani 1 1 d . . .
N6 N 0.22944(12) 0.54733(14) 0.51286(16) 0.0303(6) Uani 1 1 d . . .
N7 N 0.31459(14) 0.40683(15) 0.46849(18) 0.0388(7) Uani 1 1 d . . .
N8 N 0.37206(12) 0.48227(14) 0.58677(17) 0.0306(6) Uani 1 1 d . . .
N9 N 0.37984(12) 0.45679(15) 0.73292(17) 0.0350(7) Uani 1 1 d . . .
O1 O 0.1328(4) 0.2201(4) 0.4985(5) 0.057(2) Uiso 0.460(12) 1 d P A 1
O2 O 0.2375(4) 0.2352(5) 0.4926(5) 0.072(3) Uiso 0.460(12) 1 d P A 1
O3 O 0.1958(5) 0.3101(4) 0.5628(5) 0.078(3) Uiso 0.460(12) 1 d P A 1
O1' O 0.1503(4) 0.2049(4) 0.4851(4) 0.070(2) Uiso 0.540(12) 1 d P A 2
O2' O 0.2433(3) 0.2712(5) 0.5166(5) 0.082(3) Uiso 0.540(12) 1 d P A 2
O3' O 0.1675(4) 0.3001(3) 0.5724(4) 0.064(2) Uiso 0.540(12) 1 d P A 2
O4 O 0.4758(2) 0.1556(2) 0.5373(3) 0.1032(14) Uani 1 1 d . . .
O5 O 0.3438(3) 0.4906(3) 0.1536(4) 0.150(2) Uani 1 1 d . . .
S1 S 0.19306(5) 0.24671(5) 0.53673(6) 0.0473(3) Uani 1 1 d . A .
Sn1 Sn 0.087541(10) 0.442363(12) 0.542220(15) 0.03125(7) Uani 1 1 d . . ''
Sn2 Sn 0.220179(10) 0.455336(11) 0.593019(14) 0.02762(7) Uani 1 1 d . . ''
Sn3 Sn 0.336006(11) 0.390357(12) 0.609829(15) 0.03430(7) Uani 1 1 d . . ''


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.339(5) . ?
C1 C2 1.378(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.362(4) . ?
C5 C6 1.442(5) . ?
C6 N2 1.367(4) . ?
C6 C7 1.403(5) . ?
C7 C14 1.407(5) . ?
C7 C8 1.488(5) . ?
C8 C13 1.387(5) . ?
C8 C9 1.387(5) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.364(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C21 1.406(5) . ?
C14 C15 1.493(5) . ?
C15 C20 1.374(5) . ?
C15 C16 1.378(5) . ?
C16 C17 1.383(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.359(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N2 1.363(4) . ?
C21 C22 1.451(5) . ?
C22 N3 1.362(4) . ?
C22 C23 1.385(5) . ?
C23 C24 1.381(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(6) . ?
C25 H25 0.9500 . ?
C26 N3 1.340(5) . ?
C26 H26 0.9500 . ?
C27 N4 1.340(4) . ?
C27 C28 1.375(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(5) . ?
C30 H30 0.9500 . ?
C31 N4 1.362(4) . ?
C31 C32 1.447(5) . ?
C32 N5 1.361(4) . ?
C32 C33 1.407(5) . ?
C33 C40 1.417(5) . ?
C33 C34 1.494(5) . ?
C34 C39 1.373(5) . ?
C34 C35 1.391(5) . ?
C35 C36 1.393(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.365(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.393(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C47 1.409(5) . ?
C40 C41 1.487(5) . ?
C41 C42 1.379(5) . ?
C41 C46 1.394(5) . ?
C42 C43 1.386(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 N5 1.360(4) . ?
C47 C48 1.461(5) . ?
C48 N6 1.346(4) . ?
C48 C49 1.394(5) . ?
C49 C50 1.375(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.376(5) . ?
C51 H51 0.9500 . ?
C52 N6 1.338(4) . ?
C52 H52 0.9500 . ?
C53 N7 1.337(5) . ?
C53 C54 1.373(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.372(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.399(5) . ?
C56 H56 0.9500 . ?
C57 N7 1.359(5) . ?
C57 C58 1.446(5) . ?
C58 N8 1.370(4) . ?
C58 C59 1.408(5) . ?
C59 C66 1.413(5) . ?
C59 C60 1.480(5) . ?
C60 C65 1.385(5) . ?
C60 C61 1.389(5) . ?
C61 C62 1.395(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.368(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.366(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(5) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C73 1.400(5) . ?
C66 C67 1.483(5) . ?
C67 C72 1.376(5) . ?
C67 C68 1.387(5) . ?
C68 C69 1.373(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.361(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.390(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 N8 1.356(4) . ?
C73 C74 1.462(5) . ?
C74 N9 1.356(5) . ?
C74 C75 1.388(5) . ?
C75 C76 1.387(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.382(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.369(6) . ?
C77 H77 0.9500 . ?
C78 N9 1.338(5) . ?
C78 H78 0.9500 . ?
C79 F3 1.275(6) . ?
C79 F1 1.296(6) . ?
C79 F2' 1.314(8) . ?
C79 F2 1.464(9) . ?
C79 S1 1.781(5) . ?
C80 O4 1.396(6) . ?
C80 C81 1.457(9) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.389(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.472(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 O4 1.393(7) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.426(9) . ?
C84 O5 1.475(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.481(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.486(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 O5 1.370(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
N1 Sn1 2.475(3) . ?
N2 Sn1 2.144(3) . ?
N3 Sn1 2.469(3) . ?
N4 Sn2 2.404(3) . ?
N5 Sn2 2.119(3) . ?
N6 Sn2 2.420(3) . ?
N7 Sn3 2.427(3) . ?
N8 Sn3 2.155(3) . ?
N9 Sn3 2.498(3) . ?
O1 S1 1.435(7) . ?
O2 S1 1.498(8) . ?
O3 S1 1.377(9) . ?
O1' S1 1.398(7) . ?
O2' S1 1.409(7) . ?
O3' S1 1.482(7) . ?
Sn1 Sn2 2.8922(3) . ?
Sn2 Sn3 2.9034(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.1(4) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.3(3) . . ?
N1 C5 C6 114.1(3) . . ?
C4 C5 C6 125.5(3) . . ?
N2 C6 C7 108.4(3) . . ?
N2 C6 C5 116.8(3) . . ?
C7 C6 C5 134.8(3) . . ?
C6 C7 C14 107.1(3) . . ?
C6 C7 C8 129.0(3) . . ?
C14 C7 C8 123.5(3) . . ?
C13 C8 C9 117.7(3) . . ?
C13 C8 C7 118.6(3) . . ?
C9 C8 C7 123.7(3) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 121.2(4) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C21 C14 C7 106.7(3) . . ?
C21 C14 C15 129.9(3) . . ?
C7 C14 C15 123.4(3) . . ?
C20 C15 C16 117.9(3) . . ?
C20 C15 C14 120.5(3) . . ?
C16 C15 C14 121.3(3) . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.9(4) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
N2 C21 C14 108.6(3) . . ?
N2 C21 C22 116.6(3) . . ?
C14 C21 C22 134.7(3) . . ?
N3 C22 C23 120.9(3) . . ?
N3 C22 C21 113.6(3) . . ?
C23 C22 C21 125.4(3) . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 118.3(4) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
N3 C26 C25 123.1(4) . . ?
N3 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N4 C27 C28 122.9(4) . . ?
N4 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 117.9(4) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N4 C31 C30 119.8(3) . . ?
N4 C31 C32 114.1(3) . . ?
C30 C31 C32 126.1(3) . . ?
N5 C32 C33 108.6(3) . . ?
N5 C32 C31 115.5(3) . . ?
C33 C32 C31 135.9(3) . . ?
C32 C33 C40 106.8(3) . . ?
C32 C33 C34 127.5(3) . . ?
C40 C33 C34 125.8(3) . . ?
C39 C34 C35 118.2(3) . . ?
C39 C34 C33 121.7(3) . . ?
C35 C34 C33 120.1(3) . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.2(4) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C37 C38 C39 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 120.8(4) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C47 C40 C33 106.4(3) . . ?
C47 C40 C41 127.4(3) . . ?
C33 C40 C41 125.5(3) . . ?
C42 C41 C46 117.2(3) . . ?
C42 C41 C40 123.5(3) . . ?
C46 C41 C40 119.2(3) . . ?
C41 C42 C43 121.7(4) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 119.5(4) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 121.2(4) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
N5 C47 C40 108.8(3) . . ?
N5 C47 C48 115.2(3) . . ?
C40 C47 C48 135.9(3) . . ?
N6 C48 C49 120.8(3) . . ?
N6 C48 C47 114.4(3) . . ?
C49 C48 C47 124.8(3) . . ?
C50 C49 C48 119.7(4) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 118.9(4) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C52 C51 C50 118.9(4) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
N6 C52 C51 122.3(4) . . ?
N6 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
N7 C53 C54 122.4(4) . . ?
N7 C53 H53 118.8 . . ?
C54 C53 H53 118.8 . . ?
C53 C54 C55 119.3(4) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 119.1(4) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
C55 C56 C57 119.7(4) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
N7 C57 C56 120.3(3) . . ?
N7 C57 C58 114.3(3) . . ?
C56 C57 C58 125.2(3) . . ?
N8 C58 C59 108.5(3) . . ?
N8 C58 C57 115.7(3) . . ?
C59 C58 C57 135.7(3) . . ?
C58 C59 C66 106.8(3) . . ?
C58 C59 C60 128.7(3) . . ?
C66 C59 C60 124.3(3) . . ?
C65 C60 C61 118.4(3) . . ?
C65 C60 C59 120.8(3) . . ?
C61 C60 C59 120.7(3) . . ?
C60 C61 C62 120.2(4) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C63 C62 C61 120.1(4) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C64 C63 C62 120.2(4) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 120.2(4) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C64 C65 C60 120.9(4) . . ?
C64 C65 H65 119.5 . . ?
C60 C65 H65 119.5 . . ?
C73 C66 C59 106.5(3) . . ?
C73 C66 C67 128.0(3) . . ?
C59 C66 C67 125.6(3) . . ?
C72 C67 C68 118.1(4) . . ?
C72 C67 C66 121.4(3) . . ?
C68 C67 C66 120.5(3) . . ?
C69 C68 C67 120.9(4) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C68 C69 C70 120.4(4) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C71 C70 C69 119.4(4) . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C70 C71 C72 120.4(4) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C67 C72 C71 120.8(4) . . ?
C67 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
N8 C73 C66 109.5(3) . . ?
N8 C73 C74 116.3(3) . . ?
C66 C73 C74 134.1(3) . . ?
N9 C74 C75 121.0(3) . . ?
N9 C74 C73 113.6(3) . . ?
C75 C74 C73 125.3(3) . . ?
C76 C75 C74 119.3(4) . . ?
C76 C75 H75 120.3 . . ?
C74 C75 H75 120.3 . . ?
C77 C76 C75 119.3(4) . . ?
C77 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C78 C77 C76 118.2(4) . . ?
C78 C77 H77 120.9 . . ?
C76 C77 H77 120.9 . . ?
N9 C78 C77 123.6(4) . . ?
N9 C78 H78 118.2 . . ?
C77 C78 H78 118.2 . . ?
F3 C79 F1 105.9(5) . . ?
F3 C79 F2' 89.6(5) . . ?
F1 C79 F2' 115.5(6) . . ?
F3 C79 F2 122.8(6) . . ?
F1 C79 F2 95.2(5) . . ?
F2' C79 F2 34.3(4) . . ?
F3 C79 S1 113.9(4) . . ?
F1 C79 S1 114.6(4) . . ?
F2' C79 S1 114.3(4) . . ?
F2 C79 S1 103.3(4) . . ?
O4 C80 C81 106.6(6) . . ?
O4 C80 H80A 110.4 . . ?
C81 C80 H80A 110.4 . . ?
O4 C80 H80B 110.4 . . ?
C81 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
C82 C81 C80 107.7(7) . . ?
C82 C81 H81A 110.2 . . ?
C80 C81 H81A 110.2 . . ?
C82 C81 H81B 110.2 . . ?
C80 C81 H81B 110.2 . . ?
H81A C81 H81B 108.5 . . ?
C81 C82 C83 108.1(7) . . ?
C81 C82 H82A 110.1 . . ?
C83 C82 H82A 110.1 . . ?
C81 C82 H82B 110.1 . . ?
C83 C82 H82B 110.1 . . ?
H82A C82 H82B 108.4 . . ?
O4 C83 C82 105.5(6) . . ?
O4 C83 H83A 110.6 . . ?
C82 C83 H83A 110.6 . . ?
O4 C83 H83B 110.6 . . ?
C82 C83 H83B 110.6 . . ?
H83A C83 H83B 108.8 . . ?
C85 C84 O5 108.1(5) . . ?
C85 C84 H84A 110.1 . . ?
O5 C84 H84A 110.1 . . ?
C85 C84 H84B 110.1 . . ?
O5 C84 H84B 110.1 . . ?
H84A C84 H84B 108.4 . . ?
C84 C85 C86 103.8(5) . . ?
C84 C85 H85A 111.0 . . ?
C86 C85 H85A 111.0 . . ?
C84 C85 H85B 111.0 . . ?
C86 C85 H85B 111.0 . . ?
H85A C85 H85B 109.0 . . ?
C85 C86 C87 102.6(5) . . ?
C85 C86 H86A 111.3 . . ?
C87 C86 H86A 111.3 . . ?
C85 C86 H86B 111.3 . . ?
C87 C86 H86B 111.3 . . ?
H86A C86 H86B 109.2 . . ?
O5 C87 C86 107.2(5) . . ?
O5 C87 H87A 110.3 . . ?
C86 C87 H87A 110.3 . . ?
O5 C87 H87B 110.3 . . ?
C86 C87 H87B 110.3 . . ?
H87A C87 H87B 108.5 . . ?
C1 N1 C5 119.5(3) . . ?
C1 N1 Sn1 125.5(3) . . ?
C5 N1 Sn1 114.8(2) . . ?
C21 N2 C6 109.1(3) . . ?
C21 N2 Sn1 125.5(2) . . ?
C6 N2 Sn1 124.9(2) . . ?
C26 N3 C22 118.6(3) . . ?
C26 N3 Sn1 125.4(2) . . ?
C22 N3 Sn1 115.4(2) . . ?
C27 N4 C31 119.5(3) . . ?
C27 N4 Sn2 124.8(2) . . ?
C31 N4 Sn2 115.7(2) . . ?
C47 N5 C32 109.4(3) . . ?
C47 N5 Sn2 125.3(2) . . ?
C32 N5 Sn2 125.3(2) . . ?
C52 N6 C48 119.4(3) . . ?
C52 N6 Sn2 125.1(2) . . ?
C48 N6 Sn2 115.4(2) . . ?
C53 N7 C57 119.2(3) . . ?
C53 N7 Sn3 125.1(3) . . ?
C57 N7 Sn3 115.7(2) . . ?
C73 N8 C58 108.8(3) . . ?
C73 N8 Sn3 126.7(2) . . ?
C58 N8 Sn3 124.0(2) . . ?
C78 N9 C74 118.5(3) . . ?
C78 N9 Sn3 125.7(3) . . ?
C74 N9 Sn3 115.6(2) . . ?
C83 O4 C80 110.6(5) . . ?
C87 O5 C84 106.8(5) . . ?
O3 S1 O1' 138.4(5) . . ?
O3 S1 O2' 78.3(5) . . ?
O1' S1 O2' 120.6(5) . . ?
O3 S1 O1 116.8(5) . . ?
O1' S1 O1 25.0(4) . . ?
O2' S1 O1 139.3(4) . . ?
O3 S1 O3' 30.3(4) . . ?
O1' S1 O3' 116.4(4) . . ?
O2' S1 O3' 108.5(4) . . ?
O1 S1 O3' 91.7(4) . . ?
O3 S1 O2 111.2(5) . . ?
O1' S1 O2 90.6(5) . . ?
O2' S1 O2 33.5(4) . . ?
O1 S1 O2 114.0(5) . . ?
O3' S1 O2 140.9(4) . . ?
O3 S1 C79 106.6(4) . . ?
O1' S1 C79 103.5(3) . . ?
O2' S1 C79 104.8(3) . . ?
O1 S1 C79 105.9(3) . . ?
O3' S1 C79 100.0(3) . . ?
O2 S1 C79 100.4(4) . . ?
N2 Sn1 N3 68.43(10) . . ?
N2 Sn1 N1 68.58(10) . . ?
N3 Sn1 N1 136.75(9) . . ?
N2 Sn1 Sn2 90.27(7) . . ?
N3 Sn1 Sn2 86.70(6) . . ?
N1 Sn1 Sn2 88.92(6) . . ?
N5 Sn2 N4 69.46(10) . . ?
N5 Sn2 N6 69.51(10) . . ?
N4 Sn2 N6 138.96(9) . . ?
N5 Sn2 Sn1 107.40(7) . . ?
N4 Sn2 Sn1 90.94(6) . . ?
N6 Sn2 Sn1 100.08(6) . . ?
N5 Sn2 Sn3 105.79(7) . . ?
N4 Sn2 Sn3 92.55(6) . . ?
N6 Sn2 Sn3 99.48(6) . . ?
Sn1 Sn2 Sn3 145.658(11) . . ?
N8 Sn3 N7 68.86(10) . . ?
N8 Sn3 N9 67.63(10) . . ?
N7 Sn3 N9 136.17(10) . . ?
N8 Sn3 Sn2 88.52(7) . . ?
N7 Sn3 Sn2 87.84(7) . . ?
N9 Sn3 Sn2 86.03(6) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_d20816
_database_code_depnum_ccdc_archive 'CCDC 1978978'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2020-01-20 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H36 N6 O10 Sn2 W2'
_chemical_formula_sum            'C62 H36 N6 O10 Sn2 W2'
_chemical_formula_weight         1630.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0407(11)
_cell_length_b                   13.7762(12)
_cell_length_c                   20.4412(19)
_cell_angle_alpha                95.079(2)
_cell_angle_beta                 98.842(3)
_cell_angle_gamma                111.909(3)
_cell_volume                     2813.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      22.798

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1556
_exptl_absorpt_coefficient_mu    5.018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5199
_exptl_absorpt_correction_T_max  0.6896
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            87260
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.04
_reflns_number_total             9911
_reflns_number_gt                6097
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0925P)²+27.7327P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9911
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1760
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_restrained_S_all      0.908
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.003

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.309(2) 0.5550(13) 0.9636(8) 0.085(6) Uani 1 1 d . . .
C2 C 0.5584(17) 0.6078(13) 0.9225(7) 0.075(4) Uani 1 1 d . . .
C3 C 0.5669(18) 0.6856(11) 1.0513(7) 0.075(4) Uani 1 1 d . . .
C4 C 0.616(2) 0.8301(14) 0.9587(8) 0.085(5) Uani 1 1 d . . .
C5 C 0.3810(14) 0.7723(11) 1.0107(6) 0.059(3) Uani 1 1 d . . .
C6 C 0.2527(14) 0.4510(13) 0.2326(7) 0.064(4) Uani 1 1 d . . .
C7 C 0.206(2) 0.5436(12) 0.3530(9) 0.102(7) Uani 1 1 d . . .
C8 C 0.3466(17) 0.6789(12) 0.2702(8) 0.073(4) Uani 1 1 d . . .
C9 C 0.0681(16) 0.6394(11) 0.2785(7) 0.070(4) Uani 1 1 d . . .
C10 C 0.142(2) 0.5791(12) 0.1548(9) 0.119(8) Uani 1 1 d . . .
C11 C 0.3245(12) 0.9368(10) 0.8814(6) 0.050(3) Uani 1 1 d . . .
H11 H 0.2878 0.9061 0.9174 0.060 Uiso 1 1 calc R . .
C12 C 0.3410(14) 1.0390(10) 0.8765(6) 0.059(3) Uani 1 1 d . . .
H12 H 0.3134 1.0777 0.9076 0.071 Uiso 1 1 calc R . .
C13 C 0.3981(13) 1.0853(11) 0.8257(6) 0.058(3) Uani 1 1 d . . .
H13 H 0.4084 1.1558 0.8210 0.070 Uiso 1 1 calc R . .
C14 C 0.4398(12) 1.0295(9) 0.7823(6) 0.048(3) Uani 1 1 d . . .
H14 H 0.4865 1.0624 0.7496 0.058 Uiso 1 1 calc R . .
C15 C 0.4122(12) 0.9220(9) 0.7868(6) 0.047(3) Uani 1 1 d . . .
C16 C 0.4482(12) 0.8502(8) 0.7432(5) 0.046(3) Uani 1 1 d . . .
C17 C 0.4997(11) 0.8591(9) 0.6832(5) 0.043(3) Uani 1 1 d . . .
C18 C 0.5372(12) 0.9519(9) 0.6489(6) 0.046(3) Uani 1 1 d . . .
C19 C 0.6660(14) 1.0263(10) 0.6596(6) 0.060(4) Uani 1 1 d . . .
H19 H 0.7329 1.0168 0.6904 0.072 Uiso 1 1 calc R . .
C20 C 0.7021(17) 1.1136(11) 0.6277(7) 0.074(4) Uani 1 1 d . . .
H20 H 0.7921 1.1631 0.6364 0.089 Uiso 1 1 calc R . .
C21 C 0.6065(16) 1.1280(11) 0.5835(6) 0.063(4) Uani 1 1 d . . .
H21 H 0.6300 1.1880 0.5612 0.075 Uiso 1 1 calc R . .
C22 C 0.4799(16) 1.0579(12) 0.5715(7) 0.071(4) Uani 1 1 d . . .
H22 H 0.4140 1.0694 0.5411 0.085 Uiso 1 1 calc R . .
C23 C 0.4434(14) 0.9685(11) 0.6027(7) 0.065(4) Uani 1 1 d . . .
H23 H 0.3537 0.9184 0.5925 0.078 Uiso 1 1 calc R . .
C24 C 0.5080(12) 0.7614(9) 0.6649(5) 0.045(3) Uani 1 1 d . . .
C25 C 0.5616(12) 0.7301(9) 0.6096(5) 0.044(3) Uani 1 1 d . . .
C26 C 0.4966(15) 0.7142(12) 0.5416(6) 0.068(4) Uani 1 1 d . . .
H26 H 0.4173 0.7265 0.5303 0.082 Uiso 1 1 calc R . .
C27 C 0.5512(17) 0.6804(15) 0.4918(8) 0.091(5) Uani 1 1 d . . .
H27 H 0.5069 0.6674 0.4463 0.109 Uiso 1 1 calc R . .
C28 C 0.6637(14) 0.6659(12) 0.5064(7) 0.064(4) Uani 1 1 d . . .
H28 H 0.6987 0.6438 0.4710 0.077 Uiso 1 1 calc R . .
C29 C 0.7304(15) 0.6818(10) 0.5706(7) 0.063(4) Uani 1 1 d . . .
H29 H 0.8105 0.6703 0.5800 0.076 Uiso 1 1 calc R . .
C30 C 0.6794(14) 0.7152(10) 0.6223(7) 0.060(3) Uani 1 1 d . . .
H30 H 0.7266 0.7280 0.6673 0.072 Uiso 1 1 calc R . .
C31 C 0.4561(12) 0.6963(9) 0.7124(6) 0.046(3) Uani 1 1 d . . .
C32 C 0.4186(12) 0.5852(9) 0.7179(5) 0.043(3) Uani 1 1 d . . .
C33 C 0.4312(13) 0.5083(10) 0.6728(6) 0.055(3) Uani 1 1 d . . .
H33 H 0.4703 0.5275 0.6351 0.066 Uiso 1 1 calc R . .
C34 C 0.3867(15) 0.4061(10) 0.6836(7) 0.061(4) Uani 1 1 d . . .
H34 H 0.3951 0.3539 0.6532 0.074 Uiso 1 1 calc R . .
C35 C 0.3297(14) 0.3770(10) 0.7378(6) 0.057(3) Uani 1 1 d . . .
H35 H 0.2996 0.3058 0.7459 0.068 Uiso 1 1 calc R . .
C36 C 0.3183(15) 0.4551(10) 0.7795(6) 0.061(4) Uani 1 1 d . . .
H36 H 0.2791 0.4360 0.8172 0.073 Uiso 1 1 calc R . .
C37 C -0.1278(12) 0.4061(11) 0.3767(6) 0.057(3) Uani 1 1 d . . .
H37 H -0.1350 0.4685 0.3634 0.069 Uiso 1 1 calc R . .
C38 C -0.1405(14) 0.3883(11) 0.4417(7) 0.065(4) Uani 1 1 d . . .
H38 H -0.1611 0.4341 0.4715 0.078 Uiso 1 1 calc R . .
C39 C -0.1217(14) 0.3008(12) 0.4603(7) 0.068(4) Uani 1 1 d . . .
H39 H -0.1257 0.2869 0.5048 0.081 Uiso 1 1 calc R . .
C40 C -0.0973(12) 0.2335(10) 0.4161(6) 0.051(3) Uani 1 1 d . . .
H40 H -0.0857 0.1729 0.4299 0.061 Uiso 1 1 calc R . .
C41 C -0.0893(12) 0.2530(9) 0.3511(5) 0.046(3) Uani 1 1 d . . .
C42 C -0.0572(11) 0.1927(9) 0.3005(5) 0.042(3) Uani 1 1 d . . .
C43 C -0.0344(12) 0.0995(9) 0.2964(5) 0.045(3) Uani 1 1 d . . .
C44 C -0.0475(13) 0.0244(10) 0.3446(6) 0.051(3) Uani 1 1 d . . .
C45 C 0.0616(16) 0.0180(12) 0.3818(8) 0.077(4) Uani 1 1 d . . .
H45 H 0.1488 0.0636 0.3784 0.092 Uiso 1 1 calc R . .
C46 C 0.0423(18) -0.0595(14) 0.4265(8) 0.087(5) Uani 1 1 d . . .
H46 H 0.1174 -0.0663 0.4521 0.104 Uiso 1 1 calc R . .
C47 C -0.0808(17) -0.1220(12) 0.4323(8) 0.071(4) Uani 1 1 d . . .
H47 H -0.0923 -0.1720 0.4623 0.085 Uiso 1 1 calc R . .
C48 C -0.1871(16) -0.1143(10) 0.3960(7) 0.068(4) Uani 1 1 d . . .
H48 H -0.2737 -0.1603 0.3999 0.082 Uiso 1 1 calc R . .
C49 C -0.1735(15) -0.0393(11) 0.3520(7) 0.065(4) Uani 1 1 d . . .
H49 H -0.2500 -0.0327 0.3279 0.078 Uiso 1 1 calc R . .
C50 C 0.0058(12) 0.0879(9) 0.2329(5) 0.044(3) Uani 1 1 d . . .
C51 C 0.0480(12) 0.0053(9) 0.2069(5) 0.046(3) Uani 1 1 d . . .
C52 C -0.0362(15) -0.1010(10) 0.1985(7) 0.063(4) Uani 1 1 d . . .
H52 H -0.1212 -0.1210 0.2102 0.076 Uiso 1 1 calc R . .
C53 C 0.0044(17) -0.1774(10) 0.1730(8) 0.072(4) Uani 1 1 d . . .
H53 H -0.0532 -0.2501 0.1674 0.087 Uiso 1 1 calc R . .
C54 C 0.1254(17) -0.1500(12) 0.1560(7) 0.073(4) Uani 1 1 d . . .
H54 H 0.1515 -0.2037 0.1385 0.088 Uiso 1 1 calc R . .
C55 C 0.2102(16) -0.0460(13) 0.1637(7) 0.072(4) Uani 1 1 d . . .
H55 H 0.2944 -0.0267 0.1511 0.086 Uiso 1 1 calc R . .
C56 C 0.1702(14) 0.0316(11) 0.1905(6) 0.058(3) Uani 1 1 d . . .
H56 H 0.2294 0.1040 0.1975 0.069 Uiso 1 1 calc R . .
C57 C -0.0029(11) 0.1727(9) 0.2012(5) 0.042(3) Uani 1 1 d . . .
C58 C 0.0063(12) 0.2004(9) 0.1345(6) 0.045(3) Uani 1 1 d . . .
C59 C 0.0312(14) 0.1441(11) 0.0824(6) 0.059(3) Uani 1 1 d . . .
H59 H 0.0481 0.0824 0.0885 0.071 Uiso 1 1 calc R . .
C60 C 0.0308(15) 0.1802(12) 0.0207(6) 0.069(4) Uani 1 1 d . . .
H60 H 0.0424 0.1405 -0.0165 0.083 Uiso 1 1 calc R . .
C61 C 0.0140(14) 0.2715(11) 0.0133(6) 0.059(3) Uani 1 1 d . . .
H61 H 0.0212 0.2993 -0.0275 0.071 Uiso 1 1 calc R . .
C62 C -0.0136(12) 0.3226(9) 0.0659(5) 0.048(3) Uani 1 1 d . . .
H62 H -0.0299 0.3846 0.0603 0.057 Uiso 1 1 calc R . .
N1 N 0.3582(10) 0.8783(7) 0.8375(5) 0.048(2) Uani 1 1 d . . .
N2 N 0.4233(9) 0.7536(7) 0.7601(4) 0.043(2) Uani 1 1 d . . .
N3 N 0.3583(10) 0.5555(7) 0.7707(4) 0.044(2) Uani 1 1 d . . .
N4 N -0.1061(10) 0.3408(8) 0.3317(5) 0.050(2) Uani 1 1 d . . .
N5 N -0.0395(9) 0.2346(7) 0.2425(4) 0.045(2) Uani 1 1 d . . .
N6 N -0.0183(10) 0.2880(8) 0.1248(4) 0.047(2) Uani 1 1 d . . .
O1 O 0.2176(12) 0.4830(10) 0.9594(6) 0.101(4) Uani 1 1 d . . .
O2 O 0.6120(13) 0.5559(10) 0.9013(6) 0.099(4) Uani 1 1 d . . .
O3 O 0.6236(12) 0.6851(7) 1.1028(5) 0.075(3) Uani 1 1 d . . .
O4 O 0.6972(13) 0.9091(10) 0.9544(6) 0.101(4) Uani 1 1 d . . .
O5 O 0.3318(11) 0.8228(9) 1.0377(5) 0.086(3) Uani 1 1 d . . .
O6 O 0.2901(10) 0.3837(9) 0.2206(5) 0.077(3) Uani 1 1 d . . .
O7 O 0.2120(12) 0.5391(10) 0.4070(5) 0.096(4) Uani 1 1 d . . .
O8 O 0.4451(12) 0.7467(8) 0.2783(6) 0.083(3) Uani 1 1 d . . .
O9 O 0.0009(13) 0.6830(10) 0.2950(8) 0.117(5) Uani 1 1 d . . .
O10 O 0.1417(15) 0.5978(9) 0.1013(6) 0.109(4) Uani 1 1 d . . .
Sn1 Sn 0.33725(9) 0.69780(6) 0.83997(4) 0.0482(2) Uani 1 1 d . . .
Sn2 Sn -0.05715(9) 0.37660(6) 0.22278(4) 0.0498(2) Uani 1 1 d . . .
W1 W 0.46829(6) 0.69202(4) 0.96512(2) 0.05579(19) Uani 1 1 d . . .
W2 W 0.17404(6) 0.55753(4) 0.25301(3) 0.0598(2) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.105(19) . ?
C1 W1 2.038(19) . ?
C2 O2 1.178(18) . ?
C2 W1 2.011(18) . ?
C3 O3 1.140(16) . ?
C3 W1 1.952(16) . ?
C4 O4 1.147(18) . ?
C4 W1 2.020(19) . ?
C5 O5 1.178(16) . ?
C5 W1 1.978(16) . ?
C6 O6 1.170(16) . ?
C6 W2 2.008(16) . ?
C7 O7 1.105(18) . ?
C7 W2 2.058(18) . ?
C8 O8 1.115(17) . ?
C8 W2 1.965(17) . ?
C9 O9 1.182(18) . ?
C9 W2 1.995(18) . ?
C10 O10 1.144(18) . ?
C10 W2 2.052(19) . ?
C11 N1 1.339(14) . ?
C11 C12 1.366(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(16) . ?
C14 H14 0.9500 . ?
C15 N1 1.350(14) . ?
C15 C16 1.475(16) . ?
C16 N2 1.343(14) . ?
C16 C17 1.426(16) . ?
C17 C24 1.406(15) . ?
C17 C18 1.467(15) . ?
C18 C19 1.377(17) . ?
C18 C23 1.388(18) . ?
C19 C20 1.375(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.37(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.34(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(18) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C31 1.420(15) . ?
C24 C25 1.456(15) . ?
C25 C30 1.381(17) . ?
C25 C26 1.421(17) . ?
C26 C27 1.389(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.32(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.357(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 N2 1.375(14) . ?
C31 C32 1.449(16) . ?
C32 N3 1.368(14) . ?
C32 C33 1.403(15) . ?
C33 C34 1.358(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.369(17) . ?
C35 H35 0.9500 . ?
C36 N3 1.325(14) . ?
C36 H36 0.9500 . ?
C37 N4 1.340(15) . ?
C37 C38 1.390(18) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(18) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(15) . ?
C40 H40 0.9500 . ?
C41 N4 1.373(14) . ?
C41 C42 1.437(15) . ?
C42 N5 1.374(13) . ?
C42 C43 1.395(16) . ?
C43 C50 1.449(15) . ?
C43 C44 1.474(16) . ?
C44 C45 1.359(18) . ?
C44 C49 1.381(18) . ?
C45 C46 1.444(18) . ?
C45 H45 0.9500 . ?
C46 C47 1.34(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.33(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.410(18) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C57 1.412(15) . ?
C50 C51 1.470(16) . ?
C51 C56 1.362(17) . ?
C51 C52 1.389(17) . ?
C52 C53 1.380(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.36(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.37(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.400(18) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 N5 1.355(14) . ?
C57 C58 1.455(14) . ?
C58 N6 1.357(14) . ?
C58 C59 1.383(16) . ?
C59 C60 1.398(17) . ?
C59 H59 0.9500 . ?
C60 C61 1.355(18) . ?
C60 H60 0.9500 . ?
C61 C62 1.367(17) . ?
C61 H61 0.9500 . ?
C62 N6 1.336(14) . ?
C62 H62 0.9500 . ?
N1 Sn1 2.416(9) . ?
N2 Sn1 2.076(9) . ?
N3 Sn1 2.419(9) . ?
N4 Sn2 2.421(9) . ?
N5 Sn2 2.104(10) . ?
N6 Sn2 2.430(9) . ?
Sn1 W1 2.7618(10) . ?
Sn1 Sn2 2.9054(13) 2_566 ?
Sn2 W2 2.7577(11) . ?
Sn2 Sn1 2.9054(13) 2_566 ?

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 C1 W1 175.0(16) . . ?
O2 C2 W1 175.7(12) . . ?
O3 C3 W1 177.3(12) . . ?
O4 C4 W1 178.6(18) . . ?
O5 C5 W1 178.1(12) . . ?
O6 C6 W2 175.4(12) . . ?
O7 C7 W2 172.6(19) . . ?
O8 C8 W2 178.0(15) . . ?
O9 C9 W2 176.2(14) . . ?
O10 C10 W2 171(2) . . ?
N1 C11 C12 122.5(11) . . ?
N1 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 119.1(11) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 119.8(12) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 118.7(11) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N1 C15 C14 120.6(10) . . ?
N1 C15 C16 113.6(10) . . ?
C14 C15 C16 125.6(10) . . ?
N2 C16 C17 110.8(10) . . ?
N2 C16 C15 115.8(10) . . ?
C17 C16 C15 133.4(10) . . ?
C24 C17 C16 105.5(10) . . ?
C24 C17 C18 127.8(10) . . ?
C16 C17 C18 126.7(10) . . ?
C19 C18 C23 116.4(11) . . ?
C19 C18 C17 122.5(11) . . ?
C23 C18 C17 121.1(11) . . ?
C20 C19 C18 122.9(13) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C21 C20 C19 118.9(14) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C22 C21 C20 120.3(13) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.9(14) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 120.5(13) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C17 C24 C31 106.6(10) . . ?
C17 C24 C25 128.4(11) . . ?
C31 C24 C25 125.0(10) . . ?
C30 C25 C26 117.7(11) . . ?
C30 C25 C24 120.1(11) . . ?
C26 C25 C24 122.2(11) . . ?
C27 C26 C25 118.7(14) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C28 C27 C26 121.5(15) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 121.9(13) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C30 118.9(14) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C25 C30 C29 121.3(13) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
N2 C31 C24 109.3(10) . . ?
N2 C31 C32 114.9(10) . . ?
C24 C31 C32 135.4(10) . . ?
N3 C32 C33 119.5(10) . . ?
N3 C32 C31 114.1(10) . . ?
C33 C32 C31 126.2(10) . . ?
C34 C33 C32 119.2(11) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 121.2(12) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 117.1(12) . . ?
C36 C35 H35 121.5 . . ?
C34 C35 H35 121.5 . . ?
N3 C36 C35 124.1(11) . . ?
N3 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
N4 C37 C38 124.0(13) . . ?
N4 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
C39 C38 C37 116.3(12) . . ?
C39 C38 H38 121.9 . . ?
C37 C38 H38 121.9 . . ?
C40 C39 C38 121.2(13) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.4(12) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
N4 C41 C40 119.3(11) . . ?
N4 C41 C42 114.1(9) . . ?
C40 C41 C42 126.5(11) . . ?
N5 C42 C43 109.3(9) . . ?
N5 C42 C41 115.9(10) . . ?
C43 C42 C41 134.8(10) . . ?
C42 C43 C50 106.2(9) . . ?
C42 C43 C44 129.2(10) . . ?
C50 C43 C44 124.6(11) . . ?
C45 C44 C49 120.0(12) . . ?
C45 C44 C43 121.2(12) . . ?
C49 C44 C43 118.8(11) . . ?
C44 C45 C46 118.6(14) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C47 C46 C45 120.5(15) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.3(14) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 121.4(14) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C48 119.1(14) . . ?
C44 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C57 C50 C43 106.0(9) . . ?
C57 C50 C51 126.8(10) . . ?
C43 C50 C51 127.2(10) . . ?
C56 C51 C52 118.9(12) . . ?
C56 C51 C50 120.7(11) . . ?
C52 C51 C50 120.4(11) . . ?
C51 C52 C53 119.6(13) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.9(13) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C55 C54 C53 120.7(13) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 118.5(14) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
C51 C56 C55 121.4(14) . . ?
C51 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
N5 C57 C50 109.1(9) . . ?
N5 C57 C58 116.0(10) . . ?
C50 C57 C58 134.6(10) . . ?
N6 C58 C59 120.0(10) . . ?
N6 C58 C57 113.7(10) . . ?
C59 C58 C57 126.2(10) . . ?
C58 C59 C60 118.4(12) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C61 C60 C59 120.6(12) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 118.5(11) . . ?
C60 C61 H61 120.8 . . ?
C62 C61 H61 120.8 . . ?
N6 C62 C61 122.2(11) . . ?
N6 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C11 N1 C15 119.1(10) . . ?
C11 N1 Sn1 126.4(8) . . ?
C15 N1 Sn1 114.5(7) . . ?
C16 N2 C31 107.7(9) . . ?
C16 N2 Sn1 125.8(8) . . ?
C31 N2 Sn1 126.3(7) . . ?
C36 N3 C32 118.9(10) . . ?
C36 N3 Sn1 126.5(8) . . ?
C32 N3 Sn1 114.6(7) . . ?
C37 N4 C41 118.7(10) . . ?
C37 N4 Sn2 125.7(9) . . ?
C41 N4 Sn2 114.8(7) . . ?
C57 N5 C42 109.3(9) . . ?
C57 N5 Sn2 125.3(7) . . ?
C42 N5 Sn2 125.3(7) . . ?
C62 N6 C58 120.2(10) . . ?
C62 N6 Sn2 124.8(8) . . ?
C58 N6 Sn2 114.9(7) . . ?
N2 Sn1 N1 70.3(3) . . ?
N2 Sn1 N3 69.8(3) . . ?
N1 Sn1 N3 139.4(3) . . ?
N2 Sn1 W1 126.9(3) . . ?
N1 Sn1 W1 107.2(2) . . ?
N3 Sn1 W1 102.2(2) . . ?
N2 Sn1 Sn2 99.9(3) . 2_566 ?
N1 Sn1 Sn2 89.5(2) . 2_566 ?
N3 Sn1 Sn2 90.4(2) . 2_566 ?
W1 Sn1 Sn2 133.15(4) . 2_566 ?
N5 Sn2 N4 69.7(3) . . ?
N5 Sn2 N6 69.4(3) . . ?
N4 Sn2 N6 138.7(3) . . ?
N5 Sn2 W2 116.7(3) . . ?
N4 Sn2 W2 103.4(2) . . ?
N6 Sn2 W2 100.0(2) . . ?
N5 Sn2 Sn1 101.8(3) . 2_566 ?
N4 Sn2 Sn1 92.9(2) . 2_566 ?
N6 Sn2 Sn1 89.5(2) . 2_566 ?
W2 Sn2 Sn1 141.30(4) . 2_566 ?
C3 W1 C5 90.7(6) . . ?
C3 W1 C2 87.0(6) . . ?
C5 W1 C2 177.5(5) . . ?
C3 W1 C4 90.9(7) . . ?
C5 W1 C4 89.5(6) . . ?
C2 W1 C4 91.5(6) . . ?
C3 W1 C1 94.6(7) . . ?
C5 W1 C1 89.6(6) . . ?
C2 W1 C1 89.6(7) . . ?
C4 W1 C1 174.4(7) . . ?
C3 W1 Sn1 177.1(5) . . ?
C5 W1 Sn1 92.1(4) . . ?
C2 W1 Sn1 90.2(4) . . ?
C4 W1 Sn1 88.4(5) . . ?
C1 W1 Sn1 86.1(5) . . ?
C8 W2 C9 96.4(6) . . ?
C8 W2 C6 93.8(6) . . ?
C9 W2 C6 168.7(6) . . ?
C8 W2 C7 89.0(7) . . ?
C9 W2 C7 85.1(7) . . ?
C6 W2 C7 90.0(6) . . ?
C8 W2 C10 89.6(8) . . ?
C9 W2 C10 92.4(7) . . ?
C6 W2 C10 92.7(6) . . ?
C7 W2 C10 177.0(6) . . ?
C8 W2 Sn2 174.6(4) . . ?
C9 W2 Sn2 88.9(4) . . ?
C6 W2 Sn2 81.1(4) . . ?
C7 W2 Sn2 92.7(5) . . ?
C10 W2 Sn2 89.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.365
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.196
####################################################################### 
# 
# 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_d21039
_database_code_depnum_ccdc_archive 'CCDC 1970181'
loop_
_audit_author_name
_audit_author_address
'Ting-Shen Kuo'
;National Taiwan Normal University
Taiwan
;
_audit_update_record             
;
2019-12-05 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H64 F6 N9 O P Sn3'
_chemical_formula_sum            'C82 H64 F6 N9 O P Sn3'
_chemical_formula_weight         1692.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.9606(18)
_cell_length_b                   20.1323(15)
_cell_length_c                   17.3947(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.571(2)
_cell_angle_gamma                90.00
_cell_volume                     7576.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9787
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      24.867

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3384
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_T_max  0.9387
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            108419
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.06
_reflns_number_total             13382
_reflns_number_gt                8792
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1208P)²+15.8990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13382
_refine_ls_number_parameters     895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2220
_refine_ls_wR_factor_gt          0.2013
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6000(5) 0.6412(4) 0.3863(6) 0.061(3) Uani 1 1 d . . .
H1 H 0.6092 0.6781 0.4224 0.073 Uiso 1 1 calc R . .
C2 C 0.5971(5) 0.6514(5) 0.3068(6) 0.065(3) Uani 1 1 d . . .
H2 H 0.6047 0.6940 0.2886 0.078 Uiso 1 1 calc R . .
C3 C 0.5827(5) 0.5978(5) 0.2547(6) 0.068(3) Uani 1 1 d . . .
H3 H 0.5810 0.6027 0.1996 0.082 Uiso 1 1 calc R . .
C4 C 0.5709(5) 0.5371(5) 0.2825(6) 0.056(2) Uani 1 1 d . . .
H4 H 0.5596 0.5005 0.2461 0.067 Uiso 1 1 calc R . .
C5 C 0.5753(4) 0.5289(4) 0.3638(5) 0.0431(19) Uani 1 1 d . . .
C6 C 0.5676(4) 0.4684(4) 0.4021(5) 0.046(2) Uani 1 1 d . . .
C7 C 0.5548(4) 0.4013(4) 0.3762(5) 0.044(2) Uani 1 1 d . . .
C8 C 0.5332(4) 0.3751(4) 0.2925(5) 0.0424(19) Uani 1 1 d . . .
C9 C 0.5725(5) 0.3611(5) 0.2491(6) 0.065(3) Uani 1 1 d . . .
H9 H 0.6154 0.3705 0.2725 0.078 Uiso 1 1 calc R . .
C10 C 0.5495(5) 0.3334(5) 0.1714(7) 0.070(3) Uani 1 1 d . . .
H10 H 0.5772 0.3232 0.1430 0.084 Uiso 1 1 calc R . .
C11 C 0.4886(5) 0.3206(5) 0.1356(6) 0.061(3) Uani 1 1 d . . .
H11 H 0.4734 0.3031 0.0818 0.074 Uiso 1 1 calc R . .
C12 C 0.4490(5) 0.3333(5) 0.1776(6) 0.063(3) Uani 1 1 d . . .
H12 H 0.4062 0.3239 0.1533 0.076 Uiso 1 1 calc R . .
C13 C 0.4712(5) 0.3598(5) 0.2557(6) 0.057(2) Uani 1 1 d . . .
H13 H 0.4433 0.3677 0.2845 0.068 Uiso 1 1 calc R . .
C14 C 0.5575(4) 0.3636(4) 0.4450(5) 0.045(2) Uani 1 1 d . . .
C15 C 0.5486(4) 0.2916(4) 0.4452(5) 0.0400(19) Uani 1 1 d . . .
C16 C 0.4916(4) 0.2630(4) 0.4326(6) 0.056(2) Uani 1 1 d . . .
H16 H 0.4568 0.2909 0.4259 0.068 Uiso 1 1 calc R . .
C17 C 0.4836(5) 0.1955(4) 0.4296(6) 0.058(2) Uani 1 1 d . . .
H17 H 0.4438 0.1773 0.4214 0.070 Uiso 1 1 calc R . .
C18 C 0.5323(5) 0.1543(4) 0.4381(6) 0.058(2) Uani 1 1 d . . .
H18 H 0.5268 0.1075 0.4361 0.069 Uiso 1 1 calc R . .
C19 C 0.5898(5) 0.1811(4) 0.4496(6) 0.060(2) Uani 1 1 d . . .
H19 H 0.6238 0.1525 0.4550 0.072 Uiso 1 1 calc R . .
C20 C 0.5986(4) 0.2487(4) 0.4536(6) 0.057(2) Uani 1 1 d . . .
H20 H 0.6386 0.2664 0.4620 0.069 Uiso 1 1 calc R . .
C21 C 0.5715(4) 0.4095(4) 0.5118(5) 0.044(2) Uani 1 1 d . . .
C22 C 0.5782(4) 0.4036(4) 0.5977(5) 0.0432(19) Uani 1 1 d . . .
C23 C 0.5687(4) 0.3463(4) 0.6352(5) 0.049(2) Uani 1 1 d . . .
H23 H 0.5596 0.3057 0.6058 0.059 Uiso 1 1 calc R . .
C24 C 0.5728(5) 0.3488(5) 0.7161(6) 0.060(3) Uani 1 1 d . . .
H24 H 0.5660 0.3096 0.7425 0.072 Uiso 1 1 calc R . .
C25 C 0.5866(5) 0.4079(5) 0.7590(6) 0.059(2) Uani 1 1 d . . .
H25 H 0.5888 0.4105 0.8145 0.071 Uiso 1 1 calc R . .
C26 C 0.5970(4) 0.4637(5) 0.7175(5) 0.052(2) Uani 1 1 d . . .
H26 H 0.6077 0.5044 0.7463 0.063 Uiso 1 1 calc R . .
C27 C 0.7235(4) 0.6330(4) 0.7703(5) 0.045(2) Uani 1 1 d . . .
H27 H 0.7096 0.6684 0.7325 0.054 Uiso 1 1 calc R . .
C28 C 0.7320(5) 0.6442(5) 0.8515(6) 0.059(2) Uani 1 1 d . . .
H28 H 0.7249 0.6869 0.8699 0.070 Uiso 1 1 calc R . .
C29 C 0.7512(5) 0.5919(5) 0.9054(6) 0.060(2) Uani 1 1 d . . .
H29 H 0.7577 0.5986 0.9617 0.072 Uiso 1 1 calc R . .
C30 C 0.7607(5) 0.5309(4) 0.8782(5) 0.056(2) Uani 1 1 d . . .
H30 H 0.7732 0.4947 0.9151 0.068 Uiso 1 1 calc R . .
C31 C 0.7520(4) 0.5223(4) 0.7953(5) 0.0427(19) Uani 1 1 d . . .
C32 C 0.7591(4) 0.4611(4) 0.7558(5) 0.0399(18) Uani 1 1 d . . .
C33 C 0.7742(4) 0.3943(4) 0.7818(5) 0.044(2) Uani 1 1 d . . .
C34 C 0.7898(4) 0.3687(4) 0.8674(5) 0.047(2) Uani 1 1 d . . .
C35 C 0.8517(5) 0.3566(5) 0.9128(6) 0.065(3) Uani 1 1 d . . .
H35 H 0.8829 0.3632 0.8890 0.078 Uiso 1 1 calc R . .
C36 C 0.8673(5) 0.3347(6) 0.9932(6) 0.071(3) Uani 1 1 d . . .
H36 H 0.9094 0.3268 1.0243 0.085 Uiso 1 1 calc R . .
C37 C 0.8230(6) 0.3244(5) 1.0278(6) 0.064(3) Uani 1 1 d . . .
H37 H 0.8341 0.3106 1.0831 0.077 Uiso 1 1 calc R . .
C38 C 0.7615(5) 0.3344(5) 0.9816(6) 0.065(3) Uani 1 1 d . . .
H38 H 0.7303 0.3267 1.0051 0.079 Uiso 1 1 calc R . .
C39 C 0.7455(5) 0.3554(5) 0.9022(6) 0.059(2) Uani 1 1 d . . .
H39 H 0.7031 0.3608 0.8707 0.070 Uiso 1 1 calc R . .
C40 C 0.7697(4) 0.3561(4) 0.7124(5) 0.0415(19) Uani 1 1 d . . .
C41 C 0.7700(4) 0.2834(4) 0.7086(5) 0.045(2) Uani 1 1 d . . .
C42 C 0.8210(5) 0.2456(4) 0.7535(6) 0.056(2) Uani 1 1 d . . .
H42 H 0.8578 0.2674 0.7856 0.067 Uiso 1 1 calc R . .
C43 C 0.8189(5) 0.1770(4) 0.7521(6) 0.058(2) Uani 1 1 d . . .
H43 H 0.8542 0.1521 0.7827 0.070 Uiso 1 1 calc R . .
C44 C 0.7659(5) 0.1446(4) 0.7067(6) 0.061(3) Uani 1 1 d . . .
H44 H 0.7640 0.0974 0.7070 0.073 Uiso 1 1 calc R . .
C45 C 0.7150(5) 0.1813(5) 0.6602(7) 0.064(3) Uani 1 1 d . . .
H45 H 0.6788 0.1593 0.6268 0.077 Uiso 1 1 calc R . .
C46 C 0.7172(5) 0.2502(4) 0.6626(6) 0.057(2) Uani 1 1 d . . .
H46 H 0.6818 0.2750 0.6321 0.068 Uiso 1 1 calc R . .
C47 C 0.7550(4) 0.4017(4) 0.6472(5) 0.0408(19) Uani 1 1 d . . .
C48 C 0.7488(4) 0.3981(4) 0.5610(5) 0.0425(19) Uani 1 1 d . . .
C49 C 0.7594(4) 0.3429(4) 0.5203(6) 0.052(2) Uani 1 1 d . . .
H49 H 0.7712 0.3021 0.5489 0.062 Uiso 1 1 calc R . .
C50 C 0.7531(4) 0.3463(5) 0.4394(6) 0.055(2) Uani 1 1 d . . .
H50 H 0.7616 0.3086 0.4120 0.067 Uiso 1 1 calc R . .
C51 C 0.7347(4) 0.4045(5) 0.3989(5) 0.052(2) Uani 1 1 d . . .
H51 H 0.7299 0.4075 0.3426 0.063 Uiso 1 1 calc R . .
C52 C 0.7229(4) 0.4588(4) 0.4389(5) 0.0424(19) Uani 1 1 d . . .
H52 H 0.7093 0.4989 0.4097 0.051 Uiso 1 1 calc R . .
C53 C 0.7801(5) 0.6403(6) 0.4093(7) 0.070(3) Uani 1 1 d . . .
H53 H 0.7618 0.6781 0.4247 0.084 Uiso 1 1 calc R . .
C54 C 0.7700(5) 0.6305(6) 0.3300(7) 0.076(3) Uani 1 1 d . . .
H54 H 0.7450 0.6603 0.2902 0.092 Uiso 1 1 calc R . .
C55 C 0.7971(5) 0.5755(6) 0.3069(6) 0.071(3) Uani 1 1 d . . .
H55 H 0.7917 0.5679 0.2511 0.085 Uiso 1 1 calc R . .
C56 C 0.8317(5) 0.5325(6) 0.3659(6) 0.063(3) Uani 1 1 d . . .
H56 H 0.8490 0.4940 0.3505 0.076 Uiso 1 1 calc R . .
C57 C 0.8413(4) 0.5447(5) 0.4465(5) 0.047(2) Uani 1 1 d . . .
C58 C 0.8755(4) 0.5036(4) 0.5161(5) 0.048(2) Uani 1 1 d . . .
C59 C 0.9090(4) 0.4448(4) 0.5242(6) 0.050(2) Uani 1 1 d . . .
C60 C 0.9305(4) 0.4067(5) 0.4658(5) 0.053(2) Uani 1 1 d . . .
C61 C 0.9611(5) 0.4393(5) 0.4189(6) 0.065(3) Uani 1 1 d . . .
H61 H 0.9626 0.4864 0.4186 0.078 Uiso 1 1 calc R . .
C62 C 0.9894(5) 0.4029(7) 0.3728(6) 0.074(3) Uani 1 1 d . . .
H62 H 1.0105 0.4255 0.3421 0.089 Uiso 1 1 calc R . .
C63 C 0.9870(5) 0.3351(7) 0.3712(7) 0.079(3) Uani 1 1 d . . .
H63 H 1.0067 0.3105 0.3403 0.094 Uiso 1 1 calc R . .
C64 C 0.9549(5) 0.3023(6) 0.4160(7) 0.074(3) Uani 1 1 d . . .
H64 H 0.9525 0.2552 0.4152 0.089 Uiso 1 1 calc R . .
C65 C 0.9267(5) 0.3384(5) 0.4612(6) 0.061(3) Uani 1 1 d . . .
H65 H 0.9041 0.3156 0.4899 0.074 Uiso 1 1 calc R . .
C66 C 0.9272(4) 0.4277(4) 0.6080(6) 0.049(2) Uani 1 1 d . . .
C67 C 0.9638(4) 0.3677(4) 0.6456(6) 0.054(2) Uani 1 1 d . . .
C68 C 1.0243(5) 0.3608(5) 0.6522(7) 0.069(3) Uani 1 1 d . . .
H68 H 1.0448 0.3967 0.6366 0.083 Uiso 1 1 calc R . .
C69 C 1.0566(6) 0.3029(6) 0.6809(8) 0.089(4) Uani 1 1 d . . .
H69 H 1.0991 0.2998 0.6861 0.106 Uiso 1 1 calc R . .
C70 C 1.0275(7) 0.2502(6) 0.7017(8) 0.092(4) Uani 1 1 d . . .
H70 H 1.0494 0.2101 0.7211 0.110 Uiso 1 1 calc R . .
C71 C 0.9657(7) 0.2557(6) 0.6943(7) 0.082(3) Uani 1 1 d . . .
H71 H 0.9449 0.2191 0.7078 0.098 Uiso 1 1 calc R . .
C72 C 0.9348(5) 0.3136(5) 0.6676(6) 0.065(3) Uani 1 1 d . . .
H72 H 0.8927 0.3172 0.6640 0.078 Uiso 1 1 calc R . .
C73 C 0.9038(4) 0.4764(4) 0.6465(5) 0.045(2) Uani 1 1 d . . .
C74 C 0.9116(4) 0.4924(5) 0.7312(5) 0.050(2) Uani 1 1 d . . .
C75 C 0.9447(5) 0.4535(5) 0.7980(6) 0.063(3) Uani 1 1 d . . .
H75 H 0.9627 0.4127 0.7905 0.076 Uiso 1 1 calc R . .
C76 C 0.9506(5) 0.4756(6) 0.8749(6) 0.071(3) Uani 1 1 d . . .
H76 H 0.9735 0.4504 0.9213 0.085 Uiso 1 1 calc R . .
C77 C 0.9223(5) 0.5361(6) 0.8846(6) 0.071(3) Uani 1 1 d . . .
H77 H 0.9258 0.5522 0.9373 0.085 Uiso 1 1 calc R . .
C78 C 0.8907(5) 0.5698(5) 0.8173(5) 0.057(2) Uani 1 1 d . . .
H78 H 0.8712 0.6101 0.8238 0.068 Uiso 1 1 calc R . .
C79 C 1.0930(10) 0.2014(11) 0.5028(12) 0.171(8) Uiso 1 1 d . . .
H79A H 1.0915 0.2499 0.4984 0.257 Uiso 1 1 calc R . .
H79B H 1.1285 0.1882 0.5500 0.257 Uiso 1 1 calc R . .
H79C H 1.0548 0.1851 0.5097 0.257 Uiso 1 1 calc R . .
C80 C 1.0994(9) 0.1722(9) 0.4268(11) 0.137(6) Uiso 1 1 d . . .
H80A H 1.0642 0.1861 0.3786 0.165 Uiso 1 1 calc R . .
H80B H 1.1381 0.1881 0.4196 0.165 Uiso 1 1 calc R . .
C81 C 1.1152(9) 0.0707(10) 0.3650(12) 0.143(6) Uiso 1 1 d . . .
H81A H 1.1556 0.0869 0.3638 0.172 Uiso 1 1 calc R . .
H81B H 1.0827 0.0816 0.3126 0.172 Uiso 1 1 calc R . .
C82 C 1.1173(12) -0.0067(13) 0.3828(15) 0.210(10) Uiso 1 1 d . . .
H82A H 1.0911 -0.0168 0.4157 0.316 Uiso 1 1 calc R . .
H82B H 1.1599 -0.0201 0.4127 0.316 Uiso 1 1 calc R . .
H82C H 1.1021 -0.0310 0.3311 0.316 Uiso 1 1 calc R . .
F1 F 0.2586(4) 0.2590(5) -0.0258(4) 0.123(3) Uani 1 1 d . . .
F2 F 0.2360(3) 0.2575(3) -0.1614(4) 0.090(2) Uani 1 1 d . . .
F3 F 0.3271(3) 0.3032(4) -0.1467(4) 0.110(3) Uani 1 1 d . . .
F4 F 0.3512(3) 0.3023(4) -0.0122(4) 0.097(2) Uani 1 1 d . . .
F5 F 0.3228(4) 0.2087(4) -0.0816(5) 0.129(2) Uani 1 1 d . . .
F6 F 0.2643(4) 0.3513(4) -0.0920(5) 0.129(2) Uani 1 1 d . . .
N1 N 0.5908(3) 0.5828(3) 0.4152(4) 0.0470(17) Uani 1 1 d . . .
N2 N 0.5780(3) 0.4713(3) 0.4841(4) 0.0404(16) Uani 1 1 d . . .
N3 N 0.5927(3) 0.4618(3) 0.6388(4) 0.0441(16) Uani 1 1 d . . .
N4 N 0.7341(3) 0.5739(3) 0.7436(4) 0.0417(16) Uani 1 1 d . . .
N5 N 0.7492(3) 0.4635(3) 0.6747(4) 0.0424(16) Uani 1 1 d . . .
N6 N 0.7305(3) 0.4560(3) 0.5204(4) 0.0410(16) Uani 1 1 d . . .
N7 N 0.8151(4) 0.5995(4) 0.4695(4) 0.0517(18) Uani 1 1 d . . .
N8 N 0.8730(3) 0.5221(3) 0.5894(4) 0.0443(16) Uani 1 1 d . . .
N9 N 0.8845(3) 0.5504(4) 0.7407(4) 0.0497(18) Uani 1 1 d . . .
P1 P 0.29326(13) 0.28023(12) -0.08568(15) 0.0565(6) Uani 1 1 d . . .
Sn1 Sn 0.59017(3) 0.56033(3) 0.55396(4) 0.04395(19) Uani 1 1 d . . .
Sn2 Sn 0.72357(3) 0.54989(3) 0.60275(3) 0.04034(18) Uani 1 1 d . . .
Sn3 Sn 0.83911(3) 0.61645(3) 0.61513(4) 0.0506(2) Uani 1 1 d . . .
O1C O 1.1006(5) 0.0991(6) 0.4344(7) 0.128(4) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.325(11) . ?
C1 C2 1.376(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(12) . ?
C4 H4 0.9500 . ?
C5 N1 1.375(11) . ?
C5 C6 1.428(11) . ?
C6 N2 1.367(11) . ?
C6 C7 1.423(12) . ?
C7 C14 1.401(12) . ?
C7 C8 1.469(11) . ?
C8 C9 1.387(12) . ?
C8 C13 1.385(13) . ?
C9 C10 1.392(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.352(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(13) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C21 1.433(11) . ?
C14 C15 1.464(11) . ?
C15 C16 1.379(12) . ?
C15 C20 1.405(12) . ?
C16 C17 1.370(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.359(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N2 1.361(10) . ?
C21 C22 1.454(11) . ?
C22 N3 1.356(10) . ?
C22 C23 1.377(12) . ?
C23 C24 1.380(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(13) . ?
C25 H25 0.9500 . ?
C26 N3 1.340(11) . ?
C26 H26 0.9500 . ?
C27 N4 1.329(10) . ?
C27 C28 1.378(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.360(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(11) . ?
C30 H30 0.9500 . ?
C31 N4 1.345(10) . ?
C31 C32 1.446(11) . ?
C32 N5 1.352(10) . ?
C32 C33 1.423(11) . ?
C33 C40 1.405(11) . ?
C33 C34 1.502(11) . ?
C34 C39 1.374(13) . ?
C34 C35 1.396(13) . ?
C35 C36 1.395(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.360(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(13) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C47 1.409(11) . ?
C40 C41 1.466(11) . ?
C41 C46 1.379(12) . ?
C41 C42 1.396(12) . ?
C42 C43 1.382(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(13) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 N5 1.357(10) . ?
C47 C48 1.461(11) . ?
C48 N6 1.355(10) . ?
C48 C49 1.382(12) . ?
C49 C50 1.367(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.360(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.370(12) . ?
C51 H51 0.9500 . ?
C52 N6 1.370(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.336(14) . ?
C53 N7 1.361(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.374(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.367(13) . ?
C56 H56 0.9500 . ?
C57 N7 1.378(11) . ?
C57 C58 1.460(12) . ?
C58 N8 1.348(10) . ?
C58 C59 1.393(12) . ?
C59 C66 1.417(12) . ?
C59 C60 1.483(12) . ?
C60 C65 1.377(14) . ?
C60 C61 1.405(13) . ?
C61 C62 1.396(14) . ?
C61 H61 0.9500 . ?
C62 C63 1.366(16) . ?
C62 H62 0.9500 . ?
C63 C64 1.403(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.381(14) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C73 1.392(12) . ?
C66 C67 1.491(12) . ?
C67 C68 1.363(14) . ?
C67 C72 1.394(13) . ?
C68 C69 1.382(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.367(17) . ?
C69 H69 0.9500 . ?
C70 C71 1.384(18) . ?
C70 H70 0.9500 . ?
C71 C72 1.364(15) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 N8 1.365(10) . ?
C73 C74 1.458(11) . ?
C74 N9 1.358(11) . ?
C74 C75 1.396(13) . ?
C75 C76 1.371(14) . ?
C75 H75 0.9500 . ?
C76 C77 1.416(15) . ?
C76 H76 0.9500 . ?
C77 C78 1.338(14) . ?
C77 H77 0.9500 . ?
C78 N9 1.350(11) . ?
C78 H78 0.9500 . ?
C79 C80 1.50(2) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 O1C 1.48(2) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 O1C 1.47(2) . ?
C81 C82 1.59(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
F1 P1 1.567(7) . ?
F2 P1 1.585(6) . ?
F3 P1 1.580(7) . ?
F4 P1 1.569(7) . ?
F5 P1 1.583(7) . ?
F6 P1 1.567(7) . ?
N1 Sn1 2.460(7) . ?
N2 Sn1 2.131(6) . ?
N3 Sn1 2.460(7) . ?
N4 Sn2 2.428(6) . ?
N5 Sn2 2.108(6) . ?
N6 Sn2 2.410(6) . ?
N7 Sn3 2.430(7) . ?
N8 Sn3 2.156(7) . ?
N9 Sn3 2.470(7) . ?
Sn1 Sn2 2.8990(9) . ?
Sn2 Sn3 2.9149(9) . ?

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
N1 C1 C2 123.7(9) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 117.6(9) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.5(9) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 118.8(8) . . ?
N1 C5 C6 114.5(7) . . ?
C4 C5 C6 126.7(8) . . ?
N2 C6 C7 108.4(7) . . ?
N2 C6 C5 116.5(7) . . ?
C7 C6 C5 135.0(8) . . ?
C14 C7 C6 107.4(7) . . ?
C14 C7 C8 123.8(7) . . ?
C6 C7 C8 128.3(7) . . ?
C9 C8 C13 117.3(8) . . ?
C9 C8 C7 123.2(8) . . ?
C13 C8 C7 119.4(8) . . ?
C8 C9 C10 120.4(9) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 121.4(9) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.3(9) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 120.1(10) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 121.5(9) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C7 C14 C21 106.1(7) . . ?
C7 C14 C15 124.9(7) . . ?
C21 C14 C15 129.0(8) . . ?
C16 C15 C20 117.3(8) . . ?
C16 C15 C14 122.6(8) . . ?
C20 C15 C14 120.0(7) . . ?
C17 C16 C15 121.8(9) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 120.4(9) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.3(8) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.9(9) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 120.2(9) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
N2 C21 C14 108.9(7) . . ?
N2 C21 C22 116.9(7) . . ?
C14 C21 C22 134.3(8) . . ?
N3 C22 C23 121.6(8) . . ?
N3 C22 C21 113.2(7) . . ?
C23 C22 C21 125.1(8) . . ?
C22 C23 C24 119.1(8) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 120.3(9) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 117.4(9) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
N3 C26 C25 122.6(9) . . ?
N3 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
N4 C27 C28 121.7(8) . . ?
N4 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C29 118.3(8) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C30 C29 C28 120.3(9) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.1(9) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N4 C31 C30 119.9(7) . . ?
N4 C31 C32 113.5(7) . . ?
C30 C31 C32 126.5(8) . . ?
N5 C32 C33 107.7(7) . . ?
N5 C32 C31 117.2(7) . . ?
C33 C32 C31 135.1(7) . . ?
C40 C33 C32 107.8(7) . . ?
C40 C33 C34 126.0(7) . . ?
C32 C33 C34 126.2(7) . . ?
C39 C34 C35 118.7(8) . . ?
C39 C34 C33 122.5(8) . . ?
C35 C34 C33 118.7(8) . . ?
C36 C35 C34 119.6(10) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 120.8(10) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.3(9) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 120.4(9) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C34 121.0(9) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C33 C40 C47 105.3(7) . . ?
C33 C40 C41 125.9(7) . . ?
C47 C40 C41 128.1(7) . . ?
C46 C41 C42 118.1(8) . . ?
C46 C41 C40 119.6(8) . . ?
C42 C41 C40 122.3(8) . . ?
C43 C42 C41 121.1(9) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.3(9) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 119.4(9) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 120.0(10) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C41 C46 C45 121.1(9) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
N5 C47 C40 109.8(6) . . ?
N5 C47 C48 114.8(7) . . ?
C40 C47 C48 135.2(7) . . ?
N6 C48 C49 120.1(8) . . ?
N6 C48 C47 113.6(7) . . ?
C49 C48 C47 126.3(8) . . ?
C50 C49 C48 120.7(9) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 118.9(8) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C52 120.4(8) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 N6 120.9(8) . . ?
C51 C52 H52 119.6 . . ?
N6 C52 H52 119.6 . . ?
C54 C53 N7 124.0(11) . . ?
C54 C53 H53 118.0 . . ?
N7 C53 H53 118.0 . . ?
C53 C54 C55 118.4(10) . . ?
C53 C54 H54 120.8 . . ?
C55 C54 H54 120.8 . . ?
C56 C55 C54 119.2(10) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C57 C56 C55 120.5(10) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 N7 120.3(8) . . ?
C56 C57 C58 127.3(9) . . ?
N7 C57 C58 112.3(7) . . ?
N8 C58 C59 109.7(8) . . ?
N8 C58 C57 116.5(8) . . ?
C59 C58 C57 133.7(8) . . ?
C58 C59 C66 105.8(8) . . ?
C58 C59 C60 132.0(8) . . ?
C66 C59 C60 121.9(8) . . ?
C65 C60 C61 117.8(9) . . ?
C65 C60 C59 121.7(9) . . ?
C61 C60 C59 120.2(9) . . ?
C62 C61 C60 120.5(10) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C63 C62 C61 120.8(10) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C64 118.9(10) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C65 C64 C63 120.1(11) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C60 C65 C64 121.7(10) . . ?
C60 C65 H65 119.2 . . ?
C64 C65 H65 119.2 . . ?
C73 C66 C59 107.2(8) . . ?
C73 C66 C67 127.6(8) . . ?
C59 C66 C67 125.2(8) . . ?
C68 C67 C72 117.6(9) . . ?
C68 C67 C66 121.9(8) . . ?
C72 C67 C66 120.2(9) . . ?
C67 C68 C69 121.7(10) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C70 C69 C68 119.9(12) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C71 119.4(11) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C72 C71 C70 120.0(12) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C67 121.3(10) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 H72 119.3 . . ?
N8 C73 C66 108.3(7) . . ?
N8 C73 C74 116.4(7) . . ?
C66 C73 C74 134.8(8) . . ?
N9 C74 C75 121.5(8) . . ?
N9 C74 C73 114.0(8) . . ?
C75 C74 C73 124.5(9) . . ?
C76 C75 C74 118.7(10) . . ?
C76 C75 H75 120.7 . . ?
C74 C75 H75 120.7 . . ?
C75 C76 C77 119.7(10) . . ?
C75 C76 H76 120.2 . . ?
C77 C76 H76 120.2 . . ?
C78 C77 C76 117.9(10) . . ?
C78 C77 H77 121.1 . . ?
C76 C77 H77 121.1 . . ?
C77 C78 N9 124.3(10) . . ?
C77 C78 H78 117.9 . . ?
N9 C78 H78 117.9 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O1C C80 C79 108.3(16) . . ?
O1C C80 H80A 110.0 . . ?
C79 C80 H80A 110.0 . . ?
O1C C80 H80B 110.0 . . ?
C79 C80 H80B 110.0 . . ?
H80A C80 H80B 108.4 . . ?
O1C C81 C82 102.8(16) . . ?
O1C C81 H81A 111.2 . . ?
C82 C81 H81A 111.2 . . ?
O1C C81 H81B 111.2 . . ?
C82 C81 H81B 111.2 . . ?
H81A C81 H81B 109.1 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C1 N1 C5 119.5(8) . . ?
C1 N1 Sn1 126.2(6) . . ?
C5 N1 Sn1 114.1(5) . . ?
C21 N2 C6 109.2(6) . . ?
C21 N2 Sn1 125.2(5) . . ?
C6 N2 Sn1 125.1(5) . . ?
C26 N3 C22 118.9(7) . . ?
C26 N3 Sn1 124.7(6) . . ?
C22 N3 Sn1 115.4(5) . . ?
C27 N4 C31 120.6(7) . . ?
C27 N4 Sn2 124.3(5) . . ?
C31 N4 Sn2 115.1(5) . . ?
C32 N5 C47 109.4(6) . . ?
C32 N5 Sn2 124.5(5) . . ?
C47 N5 Sn2 126.1(5) . . ?
C48 N6 C52 119.0(7) . . ?
C48 N6 Sn2 115.8(5) . . ?
C52 N6 Sn2 124.9(5) . . ?
C53 N7 C57 117.6(8) . . ?
C53 N7 Sn3 125.9(7) . . ?
C57 N7 Sn3 116.5(5) . . ?
C58 N8 C73 109.0(7) . . ?
C58 N8 Sn3 124.9(6) . . ?
C73 N8 Sn3 125.3(5) . . ?
C78 N9 C74 118.0(8) . . ?
C78 N9 Sn3 126.2(6) . . ?
C74 N9 Sn3 115.4(6) . . ?
F6 P1 F1 89.8(6) . . ?
F6 P1 F4 91.3(4) . . ?
F1 P1 F4 90.9(4) . . ?
F6 P1 F3 88.8(5) . . ?
F1 P1 F3 178.6(5) . . ?
F4 P1 F3 89.5(4) . . ?
F6 P1 F5 178.5(5) . . ?
F1 P1 F5 91.6(5) . . ?
F4 P1 F5 89.3(4) . . ?
F3 P1 F5 89.8(5) . . ?
F6 P1 F2 89.5(4) . . ?
F1 P1 F2 90.5(4) . . ?
F4 P1 F2 178.4(4) . . ?
F3 P1 F2 89.1(4) . . ?
F5 P1 F2 89.9(4) . . ?
N2 Sn1 N1 68.8(2) . . ?
N2 Sn1 N3 68.7(2) . . ?
N1 Sn1 N3 136.8(2) . . ?
N2 Sn1 Sn2 91.72(17) . . ?
N1 Sn1 Sn2 86.99(17) . . ?
N3 Sn1 Sn2 87.45(17) . . ?
N5 Sn2 N6 69.2(2) . . ?
N5 Sn2 N4 69.6(2) . . ?
N6 Sn2 N4 138.8(2) . . ?
N5 Sn2 Sn1 106.91(19) . . ?
N6 Sn2 Sn1 99.03(16) . . ?
N4 Sn2 Sn1 91.09(16) . . ?
N5 Sn2 Sn3 105.63(19) . . ?
N6 Sn2 Sn3 99.45(16) . . ?
N4 Sn2 Sn3 93.08(16) . . ?
Sn1 Sn2 Sn3 146.56(3) . . ?
N8 Sn3 N7 68.4(3) . . ?
N8 Sn3 N9 68.5(2) . . ?
N7 Sn3 N9 136.7(2) . . ?
N8 Sn3 Sn2 87.82(17) . . ?
N7 Sn3 Sn2 88.57(18) . . ?
N9 Sn3 Sn2 85.53(16) . . ?
C81 O1C C80 108.4(13) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.208
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.143

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.000 287.0 30.9
2 0.337 0.750 0.190 9.3 0.4
3 0.500 0.000 0.500 286.9 30.9
4 0.663 0.250 0.310 9.3 0.2
5 0.337 0.750 0.690 9.3 0.7
6 0.663 0.250 0.810 9.3 0.2
_platon_squeeze_details          
;
;

