#------------------------------------------------------------------------------
#$Date: 2015-08-31 10:42:27 +0300 (Mon, 31 Aug 2015) $
#$Revision: 153814 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/76/7117691.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_7117691
loop_
_publ_author_name
'C. Hering-Junghans'
'A. Schulz'
'A. Villinger'
_publ_section_title
;
 A neutral low-coordinate heterocyclic bismuth-in species
;
_journal_name_full               Chem.Commun.
_journal_page_first              13834
_journal_paper_doi               10.1039/C5cc04516A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C72 H66 N2 Sn2, 4(C6 H5 F)'
_chemical_formula_sum            'C96 H86 F4 N2 Sn2'
_chemical_formula_weight         1581.04
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-31 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                109.721(3)
_cell_angle_beta                 103.913(2)
_cell_angle_gamma                101.780(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1387(5)
_cell_length_b                   14.5652(8)
_cell_length_c                   15.4070(8)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.56
_cell_volume                     1974.97(19)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66071
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.000
_diffrn_reflns_theta_min         2.752
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         13646
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²+0.9230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                10553
_reflns_number_total             13646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04516a2.cif
_cod_data_source_block           ch011_1tBu_[Sn(NtBuAr)]2
_cod_original_cell_volume        1974.97(18)
_cod_database_code               7117691
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.47350(17) 0.02388(13) 0.58284(11) 0.0246(3) Uani 1 1 d . . . . .
Sn1 Sn 0.66366(2) 0.01468(2) 0.55803(2) 0.02716(5) Uani 1 1 d . . . . .
C1 C 0.44004(19) 0.04517(15) 0.66868(13) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.3900(2) -0.03352(15) 0.69778(13) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.3490(2) -0.01138(15) 0.78037(14) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.3140 -0.0657 0.7980 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3576(2) 0.08811(15) 0.83822(13) 0.0246(4) Uani 1 1 d . . . . .
C5 C 0.4141(2) 0.16597(15) 0.81205(14) 0.0262(4) Uani 1 1 d . . . . .
H5 H 0.4245 0.2348 0.8519 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4559(2) 0.14705(15) 0.72964(13) 0.0240(4) Uani 1 1 d . . . . .
C7 C 0.3907(2) -0.14101(15) 0.63845(14) 0.0275(4) Uani 1 1 d . . . . .
H7 H 0.3551 -0.1525 0.5680 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5434(2) -0.14667(16) 0.65970(16) 0.0317(4) Uani 1 1 d . . . . .
C9 C 0.5773(3) -0.21731(19) 0.5881(2) 0.0431(6) Uani 1 1 d . . . . .
H9 H 0.5054 -0.2602 0.5266 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7135(3) -0.2259(2) 0.6054(2) 0.0549(7) Uani 1 1 d . . . . .
H10 H 0.7343 -0.2746 0.5560 0.066 Uiso 1 1 calc R U . . .
C11 C 0.8186(3) -0.1642(3) 0.6937(3) 0.0605(8) Uani 1 1 d . . . . .
H11 H 0.9122 -0.1702 0.7057 0.073 Uiso 1 1 calc R U . . .
C12 C 0.7878(3) -0.0933(3) 0.7652(2) 0.0592(8) Uani 1 1 d . . . . .
H12 H 0.8604 -0.0503 0.8264 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6504(3) -0.0845(2) 0.74777(18) 0.0443(6) Uani 1 1 d . . . . .
H13 H 0.6304 -0.0351 0.7972 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2906(3) -0.22619(16) 0.64952(16) 0.0341(5) Uani 1 1 d . . . . .
C15 C 0.3309(3) -0.25968(19) 0.72295(19) 0.0477(6) Uani 1 1 d . . . . .
H15 H 0.4261 -0.2306 0.7678 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2335(4) -0.3354(2) 0.7316(2) 0.0657(10) Uani 1 1 d . . . . .
H16 H 0.2621 -0.3566 0.7832 0.079 Uiso 1 1 calc R U . . .
C17 C 0.0964(4) -0.3799(2) 0.6664(3) 0.0745(11) Uani 1 1 d . . . . .
H17 H 0.0305 -0.4323 0.6723 0.089 Uiso 1 1 calc R U . . .
C18 C 0.0554(3) -0.3485(2) 0.5931(3) 0.0717(10) Uani 1 1 d . . . . .
H18 H -0.0395 -0.3788 0.5479 0.086 Uiso 1 1 calc R U . . .
C19 C 0.1516(3) -0.2723(2) 0.5843(2) 0.0494(6) Uani 1 1 d . . . . .
H19 H 0.1217 -0.2513 0.5327 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3048(2) 0.11051(17) 0.92619(15) 0.0326(5) Uani 1 1 d . . . . .
C21A C 0.3241(7) 0.2230(4) 0.9809(4) 0.0621(19) Uani 0.539(4) 1 d . . P A 1
H21A H 0.2706 0.2478 0.9366 0.093 Uiso 0.539(4) 1 calc R U P A 1
H21B H 0.4259 0.2624 1.0056 0.093 Uiso 0.539(4) 1 calc R U P A 1
H21C H 0.2884 0.2316 1.0359 0.093 Uiso 0.539(4) 1 calc R U P A 1
C22A C 0.3921(7) 0.0739(5) 0.9986(3) 0.0602(17) Uani 0.539(4) 1 d . . P A 1
H22A H 0.4944 0.1091 1.0176 0.090 Uiso 0.539(4) 1 calc R U P A 1
H22B H 0.3733 -0.0004 0.9667 0.090 Uiso 0.539(4) 1 calc R U P A 1
H22C H 0.3635 0.0899 1.0570 0.090 Uiso 0.539(4) 1 calc R U P A 1
C23A C 0.1476(6) 0.0489(4) 0.8920(4) 0.0550(16) Uani 0.539(4) 1 d . . P A 1
H23A H 0.1149 0.0604 0.9485 0.083 Uiso 0.539(4) 1 calc R U P A 1
H23B H 0.1355 -0.0243 0.8592 0.083 Uiso 0.539(4) 1 calc R U P A 1
H23C H 0.0911 0.0708 0.8462 0.083 Uiso 0.539(4) 1 calc R U P A 1
C21B C 0.4243(7) 0.1884(5) 1.0184(4) 0.0500(17) Uani 0.461(4) 1 d . . P A 2
H21D H 0.3879 0.2049 1.0734 0.075 Uiso 0.461(4) 1 calc R U P A 2
H21E H 0.4598 0.2511 1.0091 0.075 Uiso 0.461(4) 1 calc R U P A 2
H21F H 0.5024 0.1598 1.0323 0.075 Uiso 0.461(4) 1 calc R U P A 2
C22B C 0.2407(7) 0.0168(4) 0.9410(4) 0.0457(16) Uani 0.461(4) 1 d . . P A 2
H22D H 0.3141 -0.0155 0.9556 0.069 Uiso 0.461(4) 1 calc R U P A 2
H22E H 0.1621 -0.0319 0.8813 0.069 Uiso 0.461(4) 1 calc R U P A 2
H22F H 0.2041 0.0366 0.9956 0.069 Uiso 0.461(4) 1 calc R U P A 2
C23B C 0.1835(6) 0.1595(5) 0.9040(4) 0.0489(16) Uani 0.461(4) 1 d . . P A 2
H23D H 0.1052 0.1100 0.8445 0.073 Uiso 0.461(4) 1 calc R U P A 2
H23E H 0.2219 0.2214 0.8944 0.073 Uiso 0.461(4) 1 calc R U P A 2
H23F H 0.1476 0.1776 0.9591 0.073 Uiso 0.461(4) 1 calc R U P A 2
C24 C 0.5239(2) 0.23350(16) 0.70384(15) 0.0301(4) Uani 1 1 d . . . . .
H24 H 0.4775 0.2111 0.6319 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6831(2) 0.24855(16) 0.72213(16) 0.0334(5) Uani 1 1 d . . . . .
C26 C 0.7639(3) 0.2240(2) 0.79157(19) 0.0444(6) Uani 1 1 d . . . . .
H26 H 0.7190 0.1938 0.8271 0.053 Uiso 1 1 calc R U . . .
C27 C 0.9108(3) 0.2430(2) 0.8104(2) 0.0568(7) Uani 1 1 d . . . . .
H27 H 0.9651 0.2267 0.8593 0.068 Uiso 1 1 calc R U . . .
C28 C 0.9769(3) 0.2847(2) 0.7590(2) 0.0622(9) Uani 1 1 d . . . . .
H28 H 1.0767 0.2968 0.7716 0.075 Uiso 1 1 calc R U . . .
C29 C 0.8985(3) 0.3091(2) 0.6890(2) 0.0613(8) Uani 1 1 d . . . . .
H29 H 0.9443 0.3379 0.6529 0.074 Uiso 1 1 calc R U . . .
C30 C 0.7522(3) 0.2918(2) 0.6704(2) 0.0475(6) Uani 1 1 d . . . . .
H30 H 0.6991 0.3096 0.6222 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4951(3) 0.33311(16) 0.75417(17) 0.0349(5) Uani 1 1 d . . . . .
C32 C 0.5867(3) 0.4067(2) 0.8441(2) 0.0509(7) Uani 1 1 d . . . . .
H32 H 0.6733 0.3976 0.8747 0.061 Uiso 1 1 calc R U . . .
C33 C 0.5522(4) 0.4946(2) 0.8902(2) 0.0685(9) Uani 1 1 d . . . . .
H33 H 0.6159 0.5452 0.9520 0.082 Uiso 1 1 calc R U . . .
C34 C 0.4271(4) 0.5082(2) 0.8471(3) 0.0689(10) Uani 1 1 d . . . . .
H34 H 0.4031 0.5673 0.8794 0.083 Uiso 1 1 calc R U . . .
C35 C 0.3366(3) 0.4360(2) 0.7568(3) 0.0640(9) Uani 1 1 d . . . . .
H35 H 0.2505 0.4457 0.7261 0.077 Uiso 1 1 calc R U . . .
C36 C 0.3707(3) 0.34914(19) 0.7106(2) 0.0469(6) Uani 1 1 d . . . . .
H36 H 0.3077 0.2998 0.6480 0.056 Uiso 1 1 calc R U . . .
F1 F 0.7192(9) 0.4899(10) 0.5937(8) 0.135(3) Uani 0.5 1 d . . P . .
C37 C 0.5991(7) 0.4960(8) 0.5436(6) 0.069(3) Uani 0.5 1 d G . P . .
C38 C 0.5777(8) 0.4805(8) 0.4465(6) 0.061(3) Uani 0.5 1 d G . P . .
H38 H 0.6491 0.4666 0.4185 0.073 Uiso 0.5 1 calc R U P . .
C39 C 0.4518(10) 0.4854(10) 0.3903(6) 0.079(4) Uani 0.5 1 d G . P . .
H39 H 0.4371 0.4749 0.3240 0.094 Uiso 0.5 1 calc R U P . .
C40 C 0.3472(9) 0.5058(11) 0.4312(9) 0.101(6) Uani 0.5 1 d G . P . .
H40 H 0.2612 0.5092 0.3928 0.121 Uiso 0.5 1 calc R U P . .
C41 C 0.3686(8) 0.5213(9) 0.5283(9) 0.076(4) Uani 0.5 1 d G . P . .
H41 H 0.2972 0.5352 0.5563 0.092 Uiso 0.5 1 calc R U P . .
C42 C 0.4946(9) 0.5164(7) 0.5845(6) 0.068(4) Uani 0.5 1 d G . P . .
H42 H 0.5092 0.5270 0.6509 0.081 Uiso 0.5 1 calc R U P . .
F2 F 1.0763(4) 0.1987(3) 0.5386(3) 0.0698(10) Uani 0.5 1 d . . P . .
C43 C 1.0331(15) 0.0919(11) 0.5181(9) 0.039(2) Uani 0.5 1 d G . P . .
C44 C 0.9479(15) 0.0210(11) 0.4242(9) 0.039(2) Uani 0.5 1 d G . P . .
H44 H 0.9173 0.0437 0.3740 0.047 Uiso 0.5 1 calc R U P . .
C45 C 0.9075(16) -0.0832(11) 0.4037(9) 0.049(3) Uani 0.5 1 d G . P . .
H45 H 0.8493 -0.1317 0.3395 0.059 Uiso 0.5 1 calc R U P . .
C46 C 0.9522(17) -0.1165(11) 0.4771(10) 0.054(4) Uani 0.5 1 d G . P . .
H46 H 0.9246 -0.1877 0.4631 0.065 Uiso 0.5 1 calc R U P . .
C47 C 1.0374(16) -0.0455(12) 0.5710(10) 0.049(3) Uani 0.5 1 d G . P . .
H47 H 1.0680 -0.0683 0.6211 0.059 Uiso 0.5 1 calc R U P . .
C48 C 1.0778(15) 0.0587(12) 0.5915(9) 0.042(3) Uani 0.5 1 d G . P . .
H48 H 1.1361 0.1072 0.6556 0.050 Uiso 0.5 1 calc R U P . .
F3A F 0.7767(8) 0.1494(6) -0.0083(6) 0.131(3) Uiso 0.375(3) 1 d D . P B 1
C49A C 0.8664(7) 0.2476(5) 0.0493(7) 0.060(4) Uiso 0.375(3) 1 d DG . P B 1
C50A C 1.0114(7) 0.2705(5) 0.0977(6) 0.074(3) Uiso 0.375(3) 1 d DG . P B 1
H50A H 1.0482 0.2181 0.1063 0.089 Uiso 0.375(3) 1 calc R U P B 1
C51A C 1.1024(6) 0.3703(5) 0.1336(5) 0.076(3) Uiso 0.375(3) 1 d G . P B 1
H51A H 1.2014 0.3859 0.1667 0.091 Uiso 0.375(3) 1 calc R U P B 1
C52A C 1.0484(7) 0.4471(4) 0.1211(5) 0.058(2) Uiso 0.375(3) 1 d G . P B 1
H52A H 1.1106 0.5152 0.1456 0.070 Uiso 0.375(3) 1 calc R U P B 1
C53A C 0.9035(8) 0.4241(5) 0.0727(7) 0.093(5) Uiso 0.375(3) 1 d G . P B 1
H53A H 0.8666 0.4766 0.0641 0.111 Uiso 0.375(3) 1 calc R U P B 1
C54A C 0.8125(6) 0.3244(6) 0.0368(8) 0.084(2) Uiso 0.375(3) 1 d DG . P B 1
H54A H 0.7134 0.3087 0.0037 0.101 Uiso 0.375(3) 1 calc R U P B 1
F3B F 0.7287(10) 0.3308(7) 0.0178(8) 0.179(4) Uiso 0.391(3) 1 d D . P C 2
C49B C 0.8640(6) 0.3298(4) 0.0560(5) 0.0569(19) Uiso 0.391(3) 1 d DG . P C 2
C50B C 0.9775(7) 0.4201(3) 0.1105(5) 0.067(2) Uiso 0.391(3) 1 d DG . P C 2
H50B H 0.9657 0.4837 0.1122 0.080 Uiso 0.391(3) 1 calc R U P C 2
C51B C 1.1082(6) 0.4174(4) 0.1626(5) 0.082(3) Uiso 0.391(3) 1 d G . P C 2
H51B H 1.1857 0.4792 0.1999 0.099 Uiso 0.391(3) 1 calc R U P C 2
C52B C 1.1254(6) 0.3244(5) 0.1601(5) 0.065(2) Uiso 0.391(3) 1 d G . P C 2
H52B H 1.2147 0.3226 0.1957 0.078 Uiso 0.391(3) 1 calc R U P C 2
C53B C 1.0119(7) 0.2341(4) 0.1055(5) 0.066(2) Uiso 0.391(3) 1 d G . P C 2
H53B H 1.0236 0.1705 0.1038 0.079 Uiso 0.391(3) 1 calc R U P C 2
C54B C 0.8812(6) 0.2368(4) 0.0535(6) 0.069(4) Uiso 0.391(3) 1 d DG . P C 2
H54B H 0.8036 0.1750 0.0162 0.083 Uiso 0.391(3) 1 calc R U P C 2
F3C F 0.9883(13) 0.1475(8) 0.0736(11) 0.158(6) Uiso 0.233(3) 1 d D . P D 3
C49C C 0.9625(8) 0.2355(5) 0.0828(6) 0.033(2) Uiso 0.233(3) 1 d DG . P D 3
C50C C 1.0732(7) 0.3275(6) 0.1367(6) 0.044(3) Uiso 0.233(3) 1 d DG . P D 3
H50C H 1.1643 0.3277 0.1718 0.053 Uiso 0.233(3) 1 calc R U P D 3
C51C C 1.0507(9) 0.4192(5) 0.1392(7) 0.043(3) Uiso 0.233(3) 1 d G . P D 3
H51C H 1.1263 0.4821 0.1760 0.052 Uiso 0.233(3) 1 calc R U P D 3
C52C C 0.9174(10) 0.4188(6) 0.0878(9) 0.035(3) Uiso 0.233(3) 1 d G . P D 3
H52C H 0.9020 0.4815 0.0895 0.042 Uiso 0.233(3) 1 calc R U P D 3
C53C C 0.8067(9) 0.3268(7) 0.0339(10) 0.084(2) Uiso 0.233(3) 1 d G . P D 3
H53C H 0.7157 0.3266 -0.0012 0.101 Uiso 0.233(3) 1 calc R U P D 3
C54C C 0.8293(8) 0.2351(6) 0.0314(9) 0.069(5) Uiso 0.233(3) 1 d DG . P D 3
H54C H 0.7537 0.1722 -0.0054 0.083 Uiso 0.233(3) 1 calc R U P D 3
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'
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
C1 N1 Sn1 130.47(12) . .
C1 N1 Sn1 127.69(12) . 2_656
Sn1 N1 Sn1 101.78(6) . 2_656
N1 Sn1 N1 78.22(6) . 2_656
N1 Sn1 Sn1 39.27(4) . 2_656
N1 Sn1 Sn1 38.95(4) 2_656 2_656
N1 C1 C2 121.40(17) . .
N1 C1 C6 120.67(17) . .
C2 C1 C6 117.92(16) . .
C3 C2 C1 120.39(17) . .
C3 C2 C7 122.10(17) . .
C1 C2 C7 117.44(16) . .
C2 C3 C4 122.02(18) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C5 C4 C3 117.22(17) . .
C5 C4 C20 121.40(18) . .
C3 C4 C20 121.38(18) . .
C4 C5 C6 122.55(18) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C5 C6 C1 119.73(18) . .
C5 C6 C24 122.19(17) . .
C1 C6 C24 118.05(16) . .
C14 C7 C2 113.94(16) . .
C14 C7 C8 112.24(18) . .
C2 C7 C8 110.65(17) . .
C14 C7 H7 106.5 . .
C2 C7 H7 106.5 . .
C8 C7 H7 106.5 . .
C13 C8 C9 118.1(2) . .
C13 C8 C7 122.39(19) . .
C9 C8 C7 119.5(2) . .
C10 C9 C8 121.1(3) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C11 C10 C9 120.2(3) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 119.7(3) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C11 C12 C13 120.2(3) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C8 C13 C12 120.7(2) . .
C8 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C15 C14 C19 117.8(2) . .
C15 C14 C7 123.0(2) . .
C19 C14 C7 119.2(2) . .
C14 C15 C16 120.6(3) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C17 C16 C15 120.6(3) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C18 C17 C16 119.5(3) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C19 120.3(3) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C18 C19 C14 121.2(3) . .
C18 C19 H19 119.4 . .
C14 C19 H19 119.4 . .
C22B C20 C21B 110.6(4) . .
C21A C20 C23A 109.4(4) . .
C22B C20 C4 114.2(3) . .
C21A C20 C4 113.9(3) . .
C21B C20 C4 110.2(3) . .
C23A C20 C4 109.4(2) . .
C21A C20 C22A 108.1(4) . .
C23A C20 C22A 108.4(4) . .
C4 C20 C22A 107.6(2) . .
C22B C20 C23B 107.3(4) . .
C21B C20 C23B 108.4(4) . .
C4 C20 C23B 105.8(3) . .
C20 C21A H21A 109.5 . .
C20 C21A H21B 109.5 . .
H21A C21A H21B 109.5 . .
C20 C21A H21C 109.5 . .
H21A C21A H21C 109.5 . .
H21B C21A H21C 109.5 . .
C20 C22A H22A 109.5 . .
C20 C22A H22B 109.5 . .
H22A C22A H22B 109.5 . .
C20 C22A H22C 109.5 . .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
C20 C23A H23A 109.5 . .
C20 C23A H23B 109.5 . .
H23A C23A H23B 109.5 . .
C20 C23A H23C 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
C20 C21B H21D 109.5 . .
C20 C21B H21E 109.5 . .
H21D C21B H21E 109.5 . .
C20 C21B H21F 109.5 . .
H21D C21B H21F 109.5 . .
H21E C21B H21F 109.5 . .
C20 C22B H22D 109.5 . .
C20 C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
C20 C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
C20 C23B H23D 109.5 . .
C20 C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
C20 C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C31 C24 C25 112.16(18) . .
C31 C24 C6 112.73(16) . .
C25 C24 C6 111.33(18) . .
C31 C24 H24 106.7 . .
C25 C24 H24 106.7 . .
C6 C24 H24 106.7 . .
C26 C25 C30 118.0(2) . .
C26 C25 C24 121.9(2) . .
C30 C25 C24 120.0(2) . .
C25 C26 C27 120.9(3) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C28 C27 C26 120.5(3) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C29 119.6(3) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C28 C29 C30 120.5(3) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C29 C30 C25 120.4(3) . .
C29 C30 H30 119.8 . .
C25 C30 H30 119.8 . .
C32 C31 C36 118.7(2) . .
C32 C31 C24 122.0(2) . .
C36 C31 C24 119.3(2) . .
C31 C32 C33 120.1(3) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C34 C33 C32 120.5(3) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 119.6(3) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C34 C35 C36 120.1(3) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C31 121.0(3) . .
C35 C36 H36 119.5 . .
C31 C36 H36 119.5 . .
F1 C37 C38 117.9(9) . .
F1 C37 C42 122.1(9) . .
C38 C37 C42 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C37 120.0 . .
C41 C42 H42 120.0 . .
C37 C42 H42 120.0 . .
C44 C43 C48 120.0 . .
C44 C43 F2 120.0(5) . .
C48 C43 F2 120.0(5) . .
C43 C44 C45 120.0 . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C48 C47 C46 120.0 . .
C48 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
F3A C49A C50A 123.3(4) . .
F3A C49A C54A 114.8(4) . .
C50A C49A C54A 120.0 . .
C51A C50A C49A 120.0 . .
C51A C50A H50A 120.0 . .
C49A C50A H50A 120.0 . .
C52A C51A C50A 120.0 . .
C52A C51A H51A 120.0 . .
C50A C51A H51A 120.0 . .
C51A C52A C53A 120.0 . .
C51A C52A H52A 120.0 . .
C53A C52A H52A 120.0 . .
C52A C53A C54A 120.0 . .
C52A C53A H53A 120.0 . .
C54A C53A H53A 120.0 . .
C53A C54A C49A 120.0 . .
C53A C54A H54A 120.0 . .
C49A C54A H54A 120.0 . .
F3B C49B C50B 121.6(4) . .
F3B C49B C54B 117.5(4) . .
C50B C49B C54B 120.0 . .
C51B C50B C49B 120.0 . .
C51B C50B H50B 120.0 . .
C49B C50B H50B 120.0 . .
C52B C51B C50B 120.0 . .
C52B C51B H51B 120.0 . .
C50B C51B H51B 120.0 . .
C51B C52B C53B 120.0 . .
C51B C52B H52B 120.0 . .
C53B C52B H52B 120.0 . .
C54B C53B C52B 120.0 . .
C54B C53B H53B 120.0 . .
C52B C53B H53B 120.0 . .
C53B C54B C49B 120.0 . .
C53B C54B H54B 120.0 . .
C49B C54B H54B 120.0 . .
F3C C49C C50C 119.6(4) . .
F3C C49C C54C 120.1(4) . .
C50C C49C C54C 120.0 . .
C49C C50C C51C 120.0 . .
C49C C50C H50C 120.0 . .
C51C C50C H50C 120.0 . .
C52C C51C C50C 120.0 . .
C52C C51C H51C 120.0 . .
C50C C51C H51C 120.0 . .
C51C C52C C53C 120.0 . .
C51C C52C H52C 120.0 . .
C53C C52C H52C 120.0 . .
C54C C53C C52C 120.0 . .
C54C C53C H53C 120.0 . .
C52C C53C H53C 120.0 . .
C53C C54C C49C 120.0 . .
C53C C54C H54C 120.0 . .
C49C C54C H54C 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.394(2) .
N1 Sn1 2.0752(16) .
N1 Sn1 2.0897(16) 2_656
Sn1 N1 2.0898(16) 2_656
Sn1 Sn1 3.2318(3) 2_656
C1 C2 1.411(3) .
C1 C6 1.414(3) .
C2 C3 1.389(3) .
C2 C7 1.526(3) .
C3 C4 1.393(3) .
C3 H3 0.9500 .
C4 C5 1.390(3) .
C4 C20 1.533(3) .
C5 C6 1.392(3) .
C5 H5 0.9500 .
C6 C24 1.528(3) .
C7 C14 1.520(3) .
C7 C8 1.528(3) .
C7 H7 1.0000 .
C8 C13 1.379(3) .
C8 C9 1.398(3) .
C9 C10 1.382(4) .
C9 H9 0.9500 .
C10 C11 1.372(5) .
C10 H10 0.9500 .
C11 C12 1.381(4) .
C11 H11 0.9500 .
C12 C13 1.394(4) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.384(3) .
C14 C19 1.387(4) .
C15 C16 1.389(4) .
C15 H15 0.9500 .
C16 C17 1.373(5) .
C16 H16 0.9500 .
C17 C18 1.364(5) .
C17 H17 0.9500 .
C18 C19 1.387(4) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C22B 1.502(6) .
C20 C21A 1.514(5) .
C20 C21B 1.516(6) .
C20 C23A 1.522(5) .
C20 C22A 1.560(6) .
C20 C23B 1.568(6) .
C21A H21A 0.9800 .
C21A H21B 0.9800 .
C21A H21C 0.9800 .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C21B H21D 0.9800 .
C21B H21E 0.9800 .
C21B H21F 0.9800 .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24 C31 1.521(3) .
C24 C25 1.526(3) .
C24 H24 1.0000 .
C25 C26 1.379(4) .
C25 C30 1.397(3) .
C26 C27 1.396(4) .
C26 H26 0.9500 .
C27 C28 1.363(4) .
C27 H27 0.9500 .
C28 C29 1.373(5) .
C28 H28 0.9500 .
C29 C30 1.392(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.379(4) .
C31 C36 1.384(4) .
C32 C33 1.398(4) .
C32 H32 0.9500 .
C33 C34 1.370(5) .
C33 H33 0.9500 .
C34 C35 1.374(5) .
C34 H34 0.9500 .
C35 C36 1.384(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
F1 C37 1.314(12) .
C37 C38 1.3900 .
C37 C42 1.3900 .
C38 C39 1.3900 .
C38 H38 0.9500 .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 H42 0.9500 .
F2 C43 1.425(14) .
C43 C44 1.3900 .
C43 C48 1.3900 .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 H48 0.9500 .
F3A C49A 1.373(8) .
C49A C50A 1.3900 .
C49A C54A 1.3900 .
C50A C51A 1.3900 .
C50A H50A 0.9500 .
C51A C52A 1.3900 .
C51A H51A 0.9500 .
C52A C53A 1.3900 .
C52A H52A 0.9500 .
C53A C54A 1.3900 .
C53A H53A 0.9500 .
C54A H54A 0.9500 .
F3B C49B 1.361(9) .
C49B C50B 1.3900 .
C49B C54B 1.3900 .
C50B C51B 1.3900 .
C50B H50B 0.9500 .
C51B C52B 1.3900 .
C51B H51B 0.9500 .
C52B C53B 1.3900 .
C52B H52B 0.9500 .
C53B C54B 1.3900 .
C53B H53B 0.9500 .
C54B H54B 0.9500 .
F3C C49C 1.327(10) .
C49C C50C 1.3900 .
C49C C54C 1.3900 .
C50C C51C 1.3900 .
C50C H50C 0.9500 .
C51C C52C 1.3900 .
C51C H51C 0.9500 .
C52C C53C 1.3900 .
C52C H52C 0.9500 .
C53C C54C 1.3900 .
C53C H53C 0.9500 .
C54C H54C 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Sn1 N1 C1 C2 -88.5(2) . . . .
Sn1 N1 C1 C2 88.2(2) 2_656 . . .
Sn1 N1 C1 C6 91.3(2) . . . .
Sn1 N1 C1 C6 -92.0(2) 2_656 . . .
N1 C1 C2 C3 -176.01(17) . . . .
C6 C1 C2 C3 4.2(3) . . . .
N1 C1 C2 C7 7.1(3) . . . .
C6 C1 C2 C7 -172.65(17) . . . .
C1 C2 C3 C4 -1.1(3) . . . .
C7 C2 C3 C4 175.59(18) . . . .
C2 C3 C4 C5 -2.2(3) . . . .
C2 C3 C4 C20 176.89(18) . . . .
C3 C4 C5 C6 2.5(3) . . . .
C20 C4 C5 C6 -176.62(19) . . . .
C4 C5 C6 C1 0.6(3) . . . .
C4 C5 C6 C24 -177.31(19) . . . .
N1 C1 C6 C5 176.28(17) . . . .
C2 C1 C6 C5 -4.0(3) . . . .
N1 C1 C6 C24 -5.7(3) . . . .
C2 C1 C6 C24 174.05(17) . . . .
C3 C2 C7 C14 23.6(3) . . . .
C1 C2 C7 C14 -159.56(18) . . . .
C3 C2 C7 C8 -104.0(2) . . . .
C1 C2 C7 C8 72.9(2) . . . .
C14 C7 C8 C13 -100.7(2) . . . .
C2 C7 C8 C13 27.8(3) . . . .
C14 C7 C8 C9 79.1(2) . . . .
C2 C7 C8 C9 -152.4(2) . . . .
C13 C8 C9 C10 0.9(4) . . . .
C7 C8 C9 C10 -178.8(2) . . . .
C8 C9 C10 C11 -0.3(4) . . . .
C9 C10 C11 C12 -0.2(5) . . . .
C10 C11 C12 C13 0.1(5) . . . .
C9 C8 C13 C12 -1.0(4) . . . .
C7 C8 C13 C12 178.7(2) . . . .
C11 C12 C13 C8 0.5(5) . . . .
C2 C7 C14 C15 -87.6(3) . . . .
C8 C7 C14 C15 39.2(3) . . . .
C2 C7 C14 C19 91.6(2) . . . .
C8 C7 C14 C19 -141.7(2) . . . .
C19 C14 C15 C16 -1.4(4) . . . .
C7 C14 C15 C16 177.8(2) . . . .
C14 C15 C16 C17 1.3(4) . . . .
C15 C16 C17 C18 -0.7(5) . . . .
C16 C17 C18 C19 0.2(5) . . . .
C17 C18 C19 C14 -0.3(5) . . . .
C15 C14 C19 C18 0.9(4) . . . .
C7 C14 C19 C18 -178.3(2) . . . .
C5 C4 C20 C22B 177.2(3) . . . .
C3 C4 C20 C22B -1.8(4) . . . .
C5 C4 C20 C21A -1.5(4) . . . .
C3 C4 C20 C21A 179.4(4) . . . .
C5 C4 C20 C21B -57.5(4) . . . .
C3 C4 C20 C21B 123.4(4) . . . .
C5 C4 C20 C23A 121.2(3) . . . .
C3 C4 C20 C23A -57.9(4) . . . .
C5 C4 C20 C22A -121.3(3) . . . .
C3 C4 C20 C22A 59.6(3) . . . .
C5 C4 C20 C23B 59.5(3) . . . .
C3 C4 C20 C23B -119.6(3) . . . .
C5 C6 C24 C31 -19.3(3) . . . .
C1 C6 C24 C31 162.76(18) . . . .
C5 C6 C24 C25 107.8(2) . . . .
C1 C6 C24 C25 -70.2(2) . . . .
C31 C24 C25 C26 99.9(3) . . . .
C6 C24 C25 C26 -27.5(3) . . . .
C31 C24 C25 C30 -77.7(3) . . . .
C6 C24 C25 C30 154.9(2) . . . .
C30 C25 C26 C27 0.7(4) . . . .
C24 C25 C26 C27 -176.9(2) . . . .
C25 C26 C27 C28 -1.1(4) . . . .
C26 C27 C28 C29 0.6(5) . . . .
C27 C28 C29 C30 0.3(5) . . . .
C28 C29 C30 C25 -0.6(4) . . . .
C26 C25 C30 C29 0.1(4) . . . .
C24 C25 C30 C29 177.8(2) . . . .
C25 C24 C31 C32 -35.5(3) . . . .
C6 C24 C31 C32 91.1(3) . . . .
C25 C24 C31 C36 147.1(2) . . . .
C6 C24 C31 C36 -86.3(3) . . . .
C36 C31 C32 C33 1.0(4) . . . .
C24 C31 C32 C33 -176.4(3) . . . .
C31 C32 C33 C34 0.4(5) . . . .
C32 C33 C34 C35 -1.4(5) . . . .
C33 C34 C35 C36 1.1(5) . . . .
C34 C35 C36 C31 0.4(5) . . . .
C32 C31 C36 C35 -1.4(4) . . . .
C24 C31 C36 C35 176.1(2) . . . .
F1 C37 C38 C39 179.5(13) . . . .
C42 C37 C38 C39 0.0 . . . .
C37 C38 C39 C40 0.0 . . . .
C38 C39 C40 C41 0.0 . . . .
C39 C40 C41 C42 0.0 . . . .
C40 C41 C42 C37 0.0 . . . .
F1 C37 C42 C41 -179.5(13) . . . .
C38 C37 C42 C41 0.0 . . . .
C48 C43 C44 C45 0.0 . . . .
F2 C43 C44 C45 179.0(6) . . . .
C43 C44 C45 C46 0.0 . . . .
C44 C45 C46 C47 0.0 . . . .
C45 C46 C47 C48 0.0 . . . .
C46 C47 C48 C43 0.0 . . . .
C44 C43 C48 C47 0.0 . . . .
F2 C43 C48 C47 -179.0(6) . . . .
F3A C49A C50A C51A 163.5(9) . . . .
C54A C49A C50A C51A 0.0 . . . .
C49A C50A C51A C52A 0.0 . . . .
C50A C51A C52A C53A 0.0 . . . .
C51A C52A C53A C54A 0.0 . . . .
C52A C53A C54A C49A 0.0 . . . .
F3A C49A C54A C53A -164.9(8) . . . .
C50A C49A C54A C53A 0.0 . . . .
F3B C49B C50B C51B 168.7(8) . . . .
C54B C49B C50B C51B 0.0 . . . .
C49B C50B C51B C52B 0.0 . . . .
C50B C51B C52B C53B 0.0 . . . .
C51B C52B C53B C54B 0.0 . . . .
C52B C53B C54B C49B 0.0 . . . .
F3B C49B C54B C53B -169.2(7) . . . .
C50B C49B C54B C53B 0.0 . . . .
F3C C49C C50C C51C 173.9(11) . . . .
C54C C49C C50C C51C 0.0 . . . .
C49C C50C C51C C52C 0.0 . . . .
C50C C51C C52C C53C 0.0 . . . .
C51C C52C C53C C54C 0.0 . . . .
C52C C53C C54C C49C 0.0 . . . .
F3C C49C C54C C53C -173.9(11) . . . .
C50C C49C C54C C53C 0.0 . . . .
