#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:53:16 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126520.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126520
loop_
_publ_author_name
'Chang, Wei-Chieh'
'Raj, Ankit'
'Hiramatsu, Hirotsugu'
'Li, Han-Jung'
'Ziegler, Micah S.'
'Lin, Yichen'
'Huang, Shengcih'
'Liu, Hsueh-Ju'
_publ_section_title
;
 Linear, mixed-valent homocatenated tri-tin complexes featuring Sn-Sn
 bonds.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6786
_journal_page_last               6789
_journal_paper_doi               10.1039/d0cc02699a
_journal_volume                  56
_journal_year                    2020
_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
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-12-05 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.1750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.9751(7)
_cell_length_b                   20.5456(7)
_cell_length_c                   17.8253(6)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.494
_cell_volume                     7947.4(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74095
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.8056
_exptl_absorpt_correction_T_min  0.6963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         14014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0313P)²+11.9425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                11761
_reflns_number_total             14014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc02699a2.cif
_cod_data_source_block           d20556
_cod_depositor_comments
'Adding full bibliography for 7126517--7126522.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126520
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'
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 . .
;
;
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'
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) . . ?
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) . ?
