# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ch011_1tBu_[Sn(NtBuAr)]2
_database_code_depnum_ccdc_archive 'CCDC 1403993'
_audit_update_record             
;
2015-05-31 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H66 N2 Sn2, 4(C6 H5 F)'
_chemical_formula_sum            'C96 H86 F4 N2 Sn2'
_chemical_formula_weight         1581.04

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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1387(5)
_cell_length_b                   14.5652(8)
_cell_length_c                   15.4070(8)
_cell_angle_alpha                109.721(3)
_cell_angle_beta                 103.913(2)
_cell_angle_gamma                101.780(2)
_cell_volume                     1974.97(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.90

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.690
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66071
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.752
_diffrn_reflns_theta_max         32.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13646
_reflns_number_gt                10553
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). 
 
 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 > 2σ(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     
'w=1/[σ²(Fo²)+(0.0373P)²+0.9230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13646
_refine_ls_number_parameters     529
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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


#==============================================================================

# MOLECULAR GEOMETRY

_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
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_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
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 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 . . . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.084

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ch016_1iPr_[Sn(NiPrAr)]2
_database_code_depnum_ccdc_archive 'CCDC 1403994'
_audit_update_record             
;
2015-05-31 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H86 N2 Sn2'
_chemical_formula_sum            'C94 H86 N2 Sn2'
_chemical_formula_weight         1481.02

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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3114(6)
_cell_length_b                   12.6833(6)
_cell_length_c                   14.8438(6)
_cell_angle_alpha                101.757(3)
_cell_angle_beta                 90.344(2)
_cell_angle_gamma                99.280(3)
_cell_volume                     1874.19(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.01

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.715
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38164
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.627
_diffrn_reflns_theta_max         31.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11805
_reflns_number_gt                9160
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 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 > 2σ(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     
'w=1/[σ²(Fo²)+(0.0546P)²+0.4780P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11805
_refine_ls_number_parameters     457
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.35425(2) 0.45082(2) 0.52661(2) 0.03003(6) Uani 1 1 d . . . . .
N1 N 0.54927(18) 0.43145(15) 0.54052(13) 0.0280(4) Uani 1 1 d . . . . .
C1 C 0.6046(2) 0.35594(17) 0.57889(15) 0.0263(4) Uani 1 1 d . . . . .
C2 C 0.6205(2) 0.25422(18) 0.52487(15) 0.0268(4) Uani 1 1 d . . . . .
C3 C 0.6814(2) 0.18226(18) 0.56340(15) 0.0276(4) Uani 1 1 d . . . . .
H3 H 0.6926 0.1143 0.5261 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7262(2) 0.20754(18) 0.65512(16) 0.0292(5) Uani 1 1 d . . . . .
C5 C 0.7048(2) 0.30552(18) 0.70902(16) 0.0291(5) Uani 1 1 d . . . . .
H5 H 0.7321 0.3226 0.7723 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6446(2) 0.37986(18) 0.67330(15) 0.0275(4) Uani 1 1 d . . . . .
C7 C 0.5625(2) 0.22324(18) 0.42673(15) 0.0288(5) Uani 1 1 d . . . . .
H7 H 0.5859 0.2893 0.3993 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4128(2) 0.19905(19) 0.42611(16) 0.0317(5) Uani 1 1 d . . . . .
C9 C 0.3462(2) 0.1581(2) 0.49548(18) 0.0373(5) Uani 1 1 d . . . . .
H9 H 0.3946 0.1451 0.5456 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2103(3) 0.1358(2) 0.4930(2) 0.0482(7) Uani 1 1 d . . . . .
H10 H 0.1665 0.1079 0.5414 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1380(3) 0.1537(2) 0.4211(3) 0.0540(8) Uani 1 1 d . . . . .
H11 H 0.0446 0.1390 0.4199 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2026(3) 0.1932(3) 0.3508(2) 0.0553(8) Uani 1 1 d . . . . .
H12 H 0.1533 0.2046 0.3004 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3385(3) 0.2164(2) 0.35300(19) 0.0419(6) Uani 1 1 d . . . . .
H13 H 0.3817 0.2444 0.3044 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6201(2) 0.1324(2) 0.36611(16) 0.0329(5) Uani 1 1 d . . . . .
C15 C 0.5568(3) 0.0242(2) 0.3452(2) 0.0429(6) Uani 1 1 d . . . . .
H15 H 0.4736 0.0051 0.3699 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6129(4) -0.0559(2) 0.2890(2) 0.0552(8) Uani 1 1 d . . . . .
H16 H 0.5673 -0.1289 0.2750 0.066 Uiso 1 1 calc R U . . .
C17 C 0.7334(4) -0.0311(3) 0.2533(2) 0.0611(9) Uani 1 1 d . . . . .
H17 H 0.7720 -0.0867 0.2154 0.073 Uiso 1 1 calc R U . . .
C18 C 0.7981(3) 0.0754(3) 0.2730(2) 0.0675(10) Uani 1 1 d . . . . .
H18 H 0.8818 0.0934 0.2485 0.081 Uiso 1 1 calc R U . . .
C19 C 0.7419(3) 0.1563(3) 0.3283(2) 0.0504(7) Uani 1 1 d . . . . .
H19 H 0.7872 0.2295 0.3406 0.060 Uiso 1 1 calc R U . . .
C20A C 0.7972(11) 0.126(2) 0.6937(8) 0.036(3) Uani 0.59(3) 1 d D . P A 1
H20A H 0.7762 0.0524 0.6513 0.044 Uiso 0.59(3) 1 calc R U P A 1
C21A C 0.9440(10) 0.1671(14) 0.6924(14) 0.074(4) Uani 0.59(3) 1 d D . P A 1
H21A H 0.9647 0.1875 0.6333 0.112 Uiso 0.59(3) 1 calc R U P A 1
H21B H 0.9930 0.1094 0.7007 0.112 Uiso 0.59(3) 1 calc R U P A 1
H21C H 0.9689 0.2309 0.7425 0.112 Uiso 0.59(3) 1 calc R U P A 1
C22A C 0.7551(12) 0.1145(9) 0.7893(6) 0.052(2) Uani 0.59(3) 1 d D . P A 1
H22A H 0.7993 0.0600 0.8096 0.078 Uiso 0.59(3) 1 calc R U P A 1
H22B H 0.6597 0.0913 0.7882 0.078 Uiso 0.59(3) 1 calc R U P A 1
H22C H 0.7792 0.1851 0.8321 0.078 Uiso 0.59(3) 1 calc R U P A 1
C20B C 0.807(2) 0.136(3) 0.6885(11) 0.035(5) Uani 0.41(3) 1 d D . P A 2
H20B H 0.7599 0.0597 0.6643 0.042 Uiso 0.41(3) 1 calc R U P A 2
C21B C 0.9418(14) 0.1389(13) 0.6472(16) 0.062(5) Uani 0.41(3) 1 d D . P A 2
H21D H 0.9315 0.1207 0.5798 0.093 Uiso 0.41(3) 1 calc R U P A 2
H21E H 0.9876 0.0858 0.6682 0.093 Uiso 0.41(3) 1 calc R U P A 2
H21F H 0.9931 0.2123 0.6668 0.093 Uiso 0.41(3) 1 calc R U P A 2
C22B C 0.817(3) 0.1467(16) 0.7923(8) 0.068(5) Uani 0.41(3) 1 d D . P A 2
H22D H 0.8614 0.0893 0.8069 0.102 Uiso 0.41(3) 1 calc R U P A 2
H22E H 0.7283 0.1397 0.8165 0.102 Uiso 0.41(3) 1 calc R U P A 2
H22F H 0.8671 0.2184 0.8206 0.102 Uiso 0.41(3) 1 calc R U P A 2
C23 C 0.6138(2) 0.48453(18) 0.73345(16) 0.0303(5) Uani 1 1 d . . . . .
H23 H 0.6386 0.5438 0.6984 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4663(2) 0.47655(19) 0.74812(16) 0.0316(5) Uani 1 1 d . . . . .
C25 C 0.4093(3) 0.5709(2) 0.76624(19) 0.0436(6) Uani 1 1 d . . . . .
H25 H 0.4630 0.6402 0.7706 0.052 Uiso 1 1 calc R U . . .
C26 C 0.2754(3) 0.5647(3) 0.7779(2) 0.0540(8) Uani 1 1 d . . . . .
H26 H 0.2382 0.6297 0.7898 0.065 Uiso 1 1 calc R U . . .
C27 C 0.1954(3) 0.4650(3) 0.7723(2) 0.0518(8) Uani 1 1 d . . . . .
H27 H 0.1034 0.4608 0.7796 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2513(3) 0.3719(3) 0.7562(2) 0.0503(7) Uani 1 1 d . . . . .
H28 H 0.1976 0.3029 0.7531 0.060 Uiso 1 1 calc R U . . .
C29 C 0.3847(3) 0.3777(2) 0.74425(19) 0.0411(6) Uani 1 1 d . . . . .
H29 H 0.4213 0.3123 0.7331 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6956(2) 0.51820(19) 0.82358(17) 0.0346(5) Uani 1 1 d . . . . .
C31 C 0.6495(3) 0.4925(2) 0.90485(19) 0.0461(7) Uani 1 1 d . . . . .
H31 H 0.5617 0.4558 0.9061 0.055 Uiso 1 1 calc R U . . .
C32 C 0.7291(3) 0.5193(3) 0.9852(2) 0.0573(8) Uani 1 1 d . . . . .
H32 H 0.6954 0.5013 1.0405 0.069 Uiso 1 1 calc R U . . .
C33 C 0.8567(3) 0.5718(3) 0.9841(2) 0.0599(9) Uani 1 1 d . . . . .
H33 H 0.9118 0.5892 1.0384 0.072 Uiso 1 1 calc R U . . .
C34 C 0.9037(3) 0.5991(3) 0.9037(2) 0.0587(9) Uani 1 1 d . . . . .
H34 H 0.9914 0.6360 0.9029 0.070 Uiso 1 1 calc R U . . .
C35 C 0.8237(3) 0.5731(2) 0.8236(2) 0.0465(7) Uani 1 1 d . . . . .
H35 H 0.8570 0.5930 0.7688 0.056 Uiso 1 1 calc R U . . .
C36 C -0.0407(3) 0.4639(3) 0.5785(2) 0.0492(7) Uani 1 1 d . . . . .
H36 H -0.0684 0.4392 0.6327 0.059 Uiso 1 1 calc R U . . .
C37 C -0.0485(3) 0.3911(2) 0.4955(2) 0.0489(7) Uani 1 1 d . . . . .
H37 H -0.0821 0.3161 0.4921 0.059 Uiso 1 1 calc R U . . .
C38 C 0.0076(3) 0.5730(3) 0.5830(2) 0.0518(7) Uani 1 1 d . . . . .
H38 H 0.0126 0.6235 0.6403 0.062 Uiso 1 1 calc R U . . .
C50A C 0.6235(7) 0.7938(8) 0.9684(7) 0.106(3) Uiso 0.423(3) 1 d G . P B 1
H50A H 0.7072 0.7777 0.9826 0.127 Uiso 0.423(3) 1 calc R U P B 1
C51A C 0.6121(7) 0.8607(8) 0.9063(6) 0.092(2) Uiso 0.423(3) 1 d G . P B 1
H51A H 0.6881 0.8904 0.8782 0.111 Uiso 0.423(3) 1 calc R U P B 1
C52A C 0.4897(9) 0.8841(6) 0.8855(5) 0.0627(15) Uiso 0.423(3) 1 d G . P B 1
H52A H 0.4819 0.9299 0.8431 0.075 Uiso 0.423(3) 1 calc R U P B 1
C53A C 0.3786(6) 0.8406(7) 0.9266(7) 0.100(3) Uiso 0.423(3) 1 d G . P B 1
H53A H 0.2949 0.8566 0.9124 0.119 Uiso 0.423(3) 1 calc R U P B 1
C54A C 0.3900(8) 0.7737(8) 0.9887(6) 0.109(3) Uiso 0.423(3) 1 d G . P B 1
H54A H 0.3140 0.7440 1.0168 0.131 Uiso 0.423(3) 1 calc R U P B 1
C55A C 0.5124(10) 0.7503(7) 1.0096(6) 0.082(2) Uiso 0.423(3) 1 d G . P B 1
H55A H 0.5202 0.7045 1.0520 0.099 Uiso 0.423(3) 1 calc R U P B 1
C50B C 0.5452(10) 0.8760(7) 0.8769(5) 0.0627(15) Uiso 0.378(3) 1 d G . P C 2
H50B H 0.5788 0.9105 0.8288 0.075 Uiso 0.378(3) 1 calc R U P C 2
C51B C 0.4237(10) 0.8922(8) 0.9120(7) 0.100(3) Uiso 0.378(3) 1 d G . P C 2
H51B H 0.3741 0.9379 0.8879 0.119 Uiso 0.378(3) 1 calc R U P C 2
C52B C 0.3746(7) 0.8416(9) 0.9823(7) 0.109(3) Uiso 0.378(3) 1 d G . P C 2
H52B H 0.2916 0.8527 1.0063 0.131 Uiso 0.378(3) 1 calc R U P C 2
C53B C 0.4472(11) 0.7748(8) 1.0176(6) 0.082(2) Uiso 0.378(3) 1 d G . P C 2
H53B H 0.4137 0.7402 1.0657 0.099 Uiso 0.378(3) 1 calc R U P C 2
C54B C 0.5687(11) 0.7586(8) 0.9825(7) 0.106(3) Uiso 0.378(3) 1 d G . P C 2
H54B H 0.6183 0.7129 1.0066 0.127 Uiso 0.378(3) 1 calc R U P C 2
C55B C 0.6178(7) 0.8092(8) 0.9122(6) 0.092(2) Uiso 0.378(3) 1 d G . P C 2
H55B H 0.7009 0.7981 0.8882 0.111 Uiso 0.378(3) 1 calc R U P C 2
C50C C 0.5845(18) 0.8950(18) 0.8773(13) 0.109(3) Uiso 0.199(3) 1 d G . P D 3
H50C H 0.5951 0.9328 0.8281 0.131 Uiso 0.199(3) 1 calc R U P D 3
C51C C 0.4614(15) 0.8727(17) 0.9132(14) 0.082(2) Uiso 0.199(3) 1 d G . P D 3
H51C H 0.3877 0.8954 0.8887 0.099 Uiso 0.199(3) 1 calc R U P D 3
C52C C 0.4460(13) 0.8173(17) 0.9852(13) 0.106(3) Uiso 0.199(3) 1 d G . P D 3
H52C H 0.3618 0.8021 1.0098 0.127 Uiso 0.199(3) 1 calc R U P D 3
C53C C 0.5537(15) 0.7842(14) 1.0212(11) 0.092(2) Uiso 0.199(3) 1 d G . P D 3
H53C H 0.5432 0.7463 1.0704 0.111 Uiso 0.199(3) 1 calc R U P D 3
C54C C 0.6769(13) 0.8064(13) 0.9852(11) 0.0627(15) Uiso 0.199(3) 1 d G . P D 3
H54C H 0.7506 0.7838 1.0098 0.075 Uiso 0.199(3) 1 calc R U P D 3
C55C C 0.6923(14) 0.8618(16) 0.9132(12) 0.100(3) Uiso 0.199(3) 1 d G . P D 3
H55C H 0.7765 0.8770 0.8886 0.119 Uiso 0.199(3) 1 calc R U P D 3
C60A C -0.0722(11) -0.0962(9) 0.0178(6) 0.123(4) Uani 0.643(6) 1 d D . P E 1
H60A H -0.1200 -0.1623 0.0295 0.148 Uiso 0.643(6) 1 calc R U P E 1
C61A C -0.1318(10) -0.0074(8) 0.0220(5) 0.112(2) Uani 0.643(6) 1 d D . P E 1
H61A H -0.2216 -0.0116 0.0372 0.135 Uiso 0.643(6) 1 calc R U P E 1
C62A C -0.0634(11) 0.0892(9) 0.0046(5) 0.116(3) Uani 0.643(6) 1 d D . P E 1
H62A H -0.1063 0.1507 0.0075 0.139 Uiso 0.643(6) 1 calc R U P E 1
C60B C -0.0039(13) 0.097(2) -0.0243(17) 0.123(4) Uani 0.357(6) 1 d D . P E 2
H60B H -0.0064 0.1646 -0.0419 0.148 Uiso 0.357(6) 1 calc R U P E 2
C61B C -0.0112(11) 0.0915(13) 0.0674(13) 0.112(2) Uani 0.357(6) 1 d D . P E 2
H61B H -0.0190 0.1539 0.1136 0.135 Uiso 0.357(6) 1 calc R U P E 2
C62B C -0.0067(12) -0.0085(13) 0.0890(12) 0.116(3) Uani 0.357(6) 1 d D . P E 2
H62B H -0.0113 -0.0149 0.1517 0.139 Uiso 0.357(6) 1 calc R U P E 2


#==============================================================================

# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.0788(18) . ?
Sn1 N1 2.0859(18) 2_666 ?
Sn1 Sn1 3.2304(4) 2_666 ?
N1 C1 1.401(3) . ?
N1 Sn1 2.0859(18) 2_666 ?
C1 C2 1.408(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.521(3) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 C20B 1.48(3) . ?
C4 C20A 1.557(18) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 C23 1.522(3) . ?
C7 C14 1.515(3) . ?
C7 C8 1.525(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.383(4) . ?
C8 C13 1.398(3) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.392(4) . ?
C14 C15 1.393(4) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20A C22A 1.514(10) . ?
C20A C21A 1.522(11) . ?
C20A H20A 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C20B C21B 1.518(13) . ?
C20B C22B 1.520(13) . ?
C20B H20B 1.0000 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C30 1.524(3) . ?
C23 C24 1.528(3) . ?
C23 H23 1.0000 . ?
C24 C29 1.383(4) . ?
C24 C25 1.396(3) . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.380(4) . ?
C30 C35 1.390(4) . ?
C31 C32 1.394(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.375(5) . ?
C36 C38 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(4) 2_566 ?
C37 H37 0.9500 . ?
C38 C37 1.379(4) 2_566 ?
C38 H38 0.9500 . ?
C50A C51A 1.3900 . ?
C50A C55A 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 C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A H55A 0.9500 . ?
C50B C51B 1.3900 . ?
C50B C55B 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 C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B H55B 0.9500 . ?
C50C C51C 1.3900 . ?
C50C C55C 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 C55C 1.3900 . ?
C54C H54C 0.9500 . ?
C55C H55C 0.9500 . ?
C60A C61A 1.358(13) . ?
C60A C62A 1.432(15) 2 ?
C60A H60A 0.9500 . ?
C61A C62A 1.386(12) . ?
C61A H61A 0.9500 . ?
C62A C60A 1.432(15) 2 ?
C62A H62A 0.9500 . ?
C60B C62B 1.34(3) 2 ?
C60B C61B 1.38(2) . ?
C60B H60B 0.9500 . ?
C61B C62B 1.378(16) . ?
C61B H61B 0.9500 . ?
C62B C60B 1.34(3) 2 ?
C62B H62B 0.9500 . ?

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 Sn1 N1 78.27(7) . 2_666 ?
N1 Sn1 Sn1 39.22(5) . 2_666 ?
N1 Sn1 Sn1 39.06(5) 2_666 2_666 ?
C1 N1 Sn1 130.59(14) . . ?
C1 N1 Sn1 127.57(15) . 2_666 ?
Sn1 N1 Sn1 101.73(7) . 2_666 ?
N1 C1 C2 120.87(19) . . ?
N1 C1 C6 120.6(2) . . ?
C2 C1 C6 118.49(18) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 C7 121.7(2) . . ?
C1 C2 C7 118.26(18) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 118.10(19) . . ?
C5 C4 C20B 122.4(9) . . ?
C3 C4 C20B 119.1(9) . . ?
C5 C4 C20A 122.4(7) . . ?
C3 C4 C20A 119.5(7) . . ?
C4 C5 C6 122.0(2) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C23 122.2(2) . . ?
C1 C6 C23 118.15(18) . . ?
C14 C7 C2 113.61(18) . . ?
C14 C7 C8 112.38(19) . . ?
C2 C7 C8 110.82(19) . . ?
C14 C7 H7 106.5 . . ?
C2 C7 H7 106.5 . . ?
C8 C7 H7 106.5 . . ?
C9 C8 C13 118.0(2) . . ?
C9 C8 C7 122.1(2) . . ?
C13 C8 C7 120.0(2) . . ?
C8 C9 C10 121.0(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C19 C14 C15 117.3(3) . . ?
C19 C14 C7 119.5(2) . . ?
C15 C14 C7 123.2(2) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C22A C20A C21A 111.6(8) . . ?
C22A C20A C4 112.4(10) . . ?
C21A C20A C4 106.5(13) . . ?
C22A C20A H20A 108.7 . . ?
C21A C20A H20A 108.7 . . ?
C4 C20A H20A 108.7 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C4 C20B C21B 113.5(17) . . ?
C4 C20B C22B 115.7(16) . . ?
C21B C20B C22B 111.4(13) . . ?
C4 C20B H20B 105.0 . . ?
C21B C20B H20B 105.0 . . ?
C22B C20B H20B 105.0 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C6 C23 C30 112.67(18) . . ?
C6 C23 C24 110.94(19) . . ?
C30 C23 C24 112.7(2) . . ?
C6 C23 H23 106.7 . . ?
C30 C23 H23 106.7 . . ?
C24 C23 H23 106.7 . . ?
C29 C24 C25 117.6(2) . . ?
C29 C24 C23 122.2(2) . . ?
C25 C24 C23 120.2(2) . . ?
C26 C25 C24 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 118.8(3) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 121.5(3) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
C31 C30 C35 118.4(2) . . ?
C31 C30 C23 122.6(2) . . ?
C35 C30 C23 119.0(2) . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.5(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 120.3(3) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C38 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C38 C36 H36 120.1 . . ?
C36 C37 C38 120.0(3) . 2_566 ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 2_566 . ?
C37 C38 C36 120.2(3) 2_566 . ?
C37 C38 H38 119.9 2_566 . ?
C36 C38 H38 119.9 . . ?
C51A C50A C55A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C55A C50A H50A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C55A C50A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C50A C55A H55A 120.0 . . ?
C51B C50B C55B 120.0 . . ?
C51B C50B H50B 120.0 . . ?
C55B 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 C55B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C54B C55B C50B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C50B C55B H55B 120.0 . . ?
C51C C50C C55C 120.0 . . ?
C51C C50C H50C 120.0 . . ?
C55C C50C H50C 120.0 . . ?
C50C C51C C52C 120.0 . . ?
C50C C51C H51C 120.0 . . ?
C52C C51C H51C 120.0 . . ?
C53C C52C C51C 120.0 . . ?
C53C C52C H52C 120.0 . . ?
C51C C52C H52C 120.0 . . ?
C52C C53C C54C 120.0 . . ?
C52C C53C H53C 120.0 . . ?
C54C C53C H53C 120.0 . . ?
C55C C54C C53C 120.0 . . ?
C55C C54C H54C 120.0 . . ?
C53C C54C H54C 120.0 . . ?
C54C C55C C50C 120.0 . . ?
C54C C55C H55C 120.0 . . ?
C50C C55C H55C 120.0 . . ?
C61A C60A C62A 119.3(10) . 2 ?
C61A C60A H60A 120.3 . . ?
C62A C60A H60A 120.3 2 . ?
C60A C61A C62A 120.9(9) . . ?
C60A C61A H61A 119.6 . . ?
C62A C61A H61A 119.6 . . ?
C61A C62A C60A 119.8(10) . 2 ?
C61A C62A H62A 120.1 . . ?
C60A C62A H62A 120.1 2 . ?
C62B C60B C61B 121(2) 2 . ?
C62B C60B H60B 119.5 2 . ?
C61B C60B H60B 119.5 . . ?
C62B C61B C60B 117.0(18) . . ?
C62B C61B H61B 121.5 . . ?
C60B C61B H61B 121.5 . . ?
C60B C62B C61B 121.9(17) 2 . ?
C60B C62B H62B 119.0 2 . ?
C61B C62B H62B 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 N1 C1 C2 88.6(3) . . . . ?
Sn1 N1 C1 C2 -86.8(2) 2_666 . . . ?
Sn1 N1 C1 C6 -90.8(2) . . . . ?
Sn1 N1 C1 C6 93.8(2) 2_666 . . . ?
N1 C1 C2 C3 177.0(2) . . . . ?
C6 C1 C2 C3 -3.6(3) . . . . ?
N1 C1 C2 C7 -6.6(3) . . . . ?
C6 C1 C2 C7 172.7(2) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C7 C2 C3 C4 -175.4(2) . . . . ?
C2 C3 C4 C5 2.1(3) . . . . ?
C2 C3 C4 C20B -171.1(12) . . . . ?
C2 C3 C4 C20A -178.2(7) . . . . ?
C3 C4 C5 C6 -2.2(3) . . . . ?
C20B C4 C5 C6 170.7(11) . . . . ?
C20A C4 C5 C6 178.1(7) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 C23 176.4(2) . . . . ?
N1 C1 C6 C5 -177.1(2) . . . . ?
C2 C1 C6 C5 3.5(3) . . . . ?
N1 C1 C6 C23 5.7(3) . . . . ?
C2 C1 C6 C23 -173.6(2) . . . . ?
C3 C2 C7 C14 -22.1(3) . . . . ?
C1 C2 C7 C14 161.7(2) . . . . ?
C3 C2 C7 C8 105.6(2) . . . . ?
C1 C2 C7 C8 -70.7(3) . . . . ?
C14 C7 C8 C9 98.8(3) . . . . ?
C2 C7 C8 C9 -29.5(3) . . . . ?
C14 C7 C8 C13 -80.1(3) . . . . ?
C2 C7 C8 C13 151.6(2) . . . . ?
C13 C8 C9 C10 -0.5(4) . . . . ?
C7 C8 C9 C10 -179.4(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C11 C12 C13 C8 0.7(5) . . . . ?
C9 C8 C13 C12 0.1(4) . . . . ?
C7 C8 C13 C12 179.0(2) . . . . ?
C2 C7 C14 C19 -79.5(3) . . . . ?
C8 C7 C14 C19 153.6(2) . . . . ?
C2 C7 C14 C15 100.8(3) . . . . ?
C8 C7 C14 C15 -26.0(3) . . . . ?
C19 C14 C15 C16 -0.1(4) . . . . ?
C7 C14 C15 C16 179.6(2) . . . . ?
C14 C15 C16 C17 0.9(5) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C14 0.8(5) . . . . ?
C15 C14 C19 C18 -0.7(4) . . . . ?
C7 C14 C19 C18 179.6(3) . . . . ?
C5 C4 C20A C22A 41.1(15) . . . . ?
C3 C4 C20A C22A -138.6(10) . . . . ?
C20B C4 C20A C22A 133(15) . . . . ?
C5 C4 C20A C21A -81.5(11) . . . . ?
C3 C4 C20A C21A 98.9(13) . . . . ?
C20B C4 C20A C21A 10(13) . . . . ?
C5 C4 C20B C21B -105.4(14) . . . . ?
C3 C4 C20B C21B 68(2) . . . . ?
C20A C4 C20B C21B 162(15) . . . . ?
C5 C4 C20B C22B 25(2) . . . . ?
C3 C4 C20B C22B -161.9(15) . . . . ?
C20A C4 C20B C22B -67(13) . . . . ?
C5 C6 C23 C30 20.3(3) . . . . ?
C1 C6 C23 C30 -162.6(2) . . . . ?
C5 C6 C23 C24 -107.0(2) . . . . ?
C1 C6 C23 C24 70.0(3) . . . . ?
C6 C23 C24 C29 26.6(3) . . . . ?
C30 C23 C24 C29 -100.7(3) . . . . ?
C6 C23 C24 C25 -153.4(2) . . . . ?
C30 C23 C24 C25 79.2(3) . . . . ?
C29 C24 C25 C26 -1.3(4) . . . . ?
C23 C24 C25 C26 178.7(2) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C26 C27 C28 C29 -1.0(5) . . . . ?
C27 C28 C29 C24 0.0(4) . . . . ?
C25 C24 C29 C28 1.1(4) . . . . ?
C23 C24 C29 C28 -178.9(2) . . . . ?
C6 C23 C30 C31 -96.4(3) . . . . ?
C24 C23 C30 C31 30.0(3) . . . . ?
C6 C23 C30 C35 80.9(3) . . . . ?
C24 C23 C30 C35 -152.7(2) . . . . ?
C35 C30 C31 C32 -0.8(4) . . . . ?
C23 C30 C31 C32 176.5(3) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
C31 C32 C33 C34 1.1(5) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C31 C30 C35 C34 1.3(4) . . . . ?
C23 C30 C35 C34 -176.1(3) . . . . ?
C33 C34 C35 C30 -0.6(5) . . . . ?
C38 C36 C37 C38 0.3(5) . . . 2_566 ?
C37 C36 C38 C37 -0.3(5) . . . 2_566 ?
C55A C50A C51A C52A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C53A C54A C55A C50A 0.0 . . . . ?
C51A C50A C55A C54A 0.0 . . . . ?
C55B C50B C51B C52B 0.0 . . . . ?
C50B C51B C52B C53B 0.0 . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C53B C54B C55B C50B 0.0 . . . . ?
C51B C50B C55B C54B 0.0 . . . . ?
C55C C50C C51C C52C 0.0 . . . . ?
C50C C51C C52C C53C 0.0 . . . . ?
C51C C52C C53C C54C 0.0 . . . . ?
C52C C53C C54C C55C 0.0 . . . . ?
C53C C54C C55C C50C 0.0 . . . . ?
C51C C50C C55C C54C 0.0 . . . . ?
C62A C60A C61A C62A 0.3(8) 2 . . . ?
C60A C61A C62A C60A -0.3(8) . . . 2 ?
C62B C60B C61B C62B 0.2(12) 2 . . . ?
C60B C61B C62B C60B -0.2(12) . . . 2 ?

_refine_diff_density_max         1.450
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.083

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ch046_2_[ClSb(NtBuAr)]2
_database_code_depnum_ccdc_archive 'CCDC 1403995'
_audit_update_record             
;
2015-05-31 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA


_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H66 Cl2 N2 Sb2'
_chemical_formula_sum            'C72 H66 Cl2 N2 Sb2'
_chemical_formula_weight         1273.66

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5945(2)
_cell_length_b                   12.3644(3)
_cell_length_c                   12.5871(3)
_cell_angle_alpha                98.6080(10)
_cell_angle_beta                 105.2850(10)
_cell_angle_gamma                100.2050(10)
_cell_volume                     1531.50(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      30.87

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.012
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius Apex X8 CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51581
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.661
_diffrn_reflns_theta_max         32.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             10958
_reflns_number_gt                8978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). 
 
 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 > 2σ(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     
'w=1/[σ²(Fo²)+(0.0036P)²+1.5923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10958
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.0686
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Sb1 Sb -0.13679(2) 0.95149(2) 0.52358(2) 0.01754(4) Uani 1 1 d . . . . .
C14 C 0.2247(2) 0.72544(16) 0.68542(17) 0.0165(4) Uani 1 1 d . . . . .
C24 C 0.1842(2) 1.20431(16) 0.76083(18) 0.0168(4) Uani 1 1 d . . . . .
H24 H 0.1012 1.1991 0.7009 0.020 Uiso 1 1 calc R U . . .
C2 C 0.1363(2) 0.89006(16) 0.74587(17) 0.0151(4) Uani 1 1 d . . . . .
C7 C 0.1051(2) 0.78070(16) 0.66067(18) 0.0164(4) Uani 1 1 d . . . . .
H7 H 0.0950 0.8000 0.5866 0.020 Uiso 1 1 calc R U . . .
N1 N 0.06506(18) 0.99551(14) 0.59909(14) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.1815(2) 0.88838(17) 0.86080(18) 0.0177(4) Uani 1 1 d . . . . .
H3 H 0.1903 0.8203 0.8815 0.021 Uiso 1 1 calc R U . . .
C25 C 0.2986(2) 1.22044(17) 0.70702(18) 0.0185(4) Uani 1 1 d . . . . .
C8 C -0.0244(2) 0.69884(17) 0.65289(19) 0.0192(4) Uani 1 1 d . . . . .
C4 C 0.2133(2) 0.98336(17) 0.94451(18) 0.0176(4) Uani 1 1 d . . . . .
C15 C 0.3369(2) 0.76406(19) 0.65234(19) 0.0223(5) Uani 1 1 d . . . . .
H15 H 0.3379 0.8229 0.6142 0.027 Uiso 1 1 calc R U . . .
C6 C 0.1697(2) 1.09258(17) 0.79800(17) 0.0152(4) Uani 1 1 d . . . . .
C1 C 0.1241(2) 0.99254(16) 0.71438(17) 0.0140(4) Uani 1 1 d . . . . .
C32 C 0.3183(3) 1.35504(18) 0.9359(2) 0.0248(5) Uani 1 1 d . . . . .
H32 H 0.3914 1.3218 0.9417 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2561(2) 0.97837(19) 1.06953(18) 0.0221(5) Uani 1 1 d . . . . .
C31 C 0.1989(2) 1.30736(17) 0.84988(19) 0.0197(5) Uani 1 1 d . . . . .
C19 C 0.2274(2) 0.63832(18) 0.7438(2) 0.0234(5) Uani 1 1 d . . . . .
H19 H 0.1537 0.6113 0.7670 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2103(2) 1.08572(17) 0.91051(18) 0.0184(4) Uani 1 1 d . . . . .
H5 H 0.2363 1.1515 0.9652 0.022 Uiso 1 1 calc R U . . .
C36 C 0.0923(3) 1.3598(2) 0.8426(2) 0.0271(5) Uani 1 1 d . . . . .
H36 H 0.0117 1.3291 0.7859 0.033 Uiso 1 1 calc R U . . .
C27 C 0.4870(3) 1.1661(2) 0.6568(2) 0.0340(6) Uani 1 1 d . . . . .
H27 H 0.5468 1.1190 0.6606 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4476(3) 0.7160(2) 0.6754(2) 0.0281(5) Uani 1 1 d . . . . .
H16 H 0.5214 0.7423 0.6518 0.034 Uiso 1 1 calc R U . . .
C26 C 0.3894(2) 1.1518(2) 0.7123(2) 0.0247(5) Uani 1 1 d . . . . .
H26 H 0.3851 1.0955 0.7535 0.030 Uiso 1 1 calc R U . . .
C35 C 0.1043(3) 1.4576(2) 0.9186(3) 0.0380(7) Uani 1 1 d . . . . .
H35 H 0.0325 1.4925 0.9119 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4483(3) 0.6297(2) 0.7330(2) 0.0304(6) Uani 1 1 d . . . . .
H17 H 0.5223 0.5974 0.7484 0.036 Uiso 1 1 calc R U . . .
C13 C -0.0888(3) 0.7061(2) 0.7350(2) 0.0297(6) Uani 1 1 d . . . . .
H13 H -0.0587 0.7681 0.7944 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3091(3) 1.3048(2) 0.6456(2) 0.0294(6) Uani 1 1 d . . . . .
H30 H 0.2495 1.3521 0.6413 0.035 Uiso 1 1 calc R U . . .
C10 C -0.1836(3) 0.5235(2) 0.5582(3) 0.0436(8) Uani 1 1 d . . . . .
H10 H -0.2158 0.4624 0.4978 0.052 Uiso 1 1 calc R U . . .
C12 C -0.1978(3) 0.6224(3) 0.7302(3) 0.0427(7) Uani 1 1 d . . . . .
H12 H -0.2392 0.6283 0.7868 0.051 Uiso 1 1 calc R U . . .
C9 C -0.0749(3) 0.6066(2) 0.5634(2) 0.0309(6) Uani 1 1 d . . . . .
H9 H -0.0346 0.6009 0.5061 0.037 Uiso 1 1 calc R U . . .
C33 C 0.3291(3) 1.4516(2) 1.0129(2) 0.0328(6) Uani 1 1 d . . . . .
H33 H 0.4087 1.4818 1.0707 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2226(3) 1.5030(2) 1.0042(2) 0.0393(7) Uani 1 1 d . . . . .
H34 H 0.2304 1.5680 1.0558 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3383(3) 0.5913(2) 0.7677(2) 0.0305(6) Uani 1 1 d . . . . .
H18 H 0.3387 0.5336 0.8073 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4948(3) 1.2497(2) 0.5963(2) 0.0358(6) Uani 1 1 d . . . . .
H28 H 0.5598 1.2591 0.5590 0.043 Uiso 1 1 calc R U . . .
C22 C 0.1909(3) 1.0548(3) 1.1353(2) 0.0430(8) Uani 1 1 d . . . . .
H22A H 0.0950 1.0315 1.1049 0.064 Uiso 1 1 calc R U . . .
H22B H 0.2199 1.1310 1.1290 0.064 Uiso 1 1 calc R U . . .
H22C H 0.2172 1.0496 1.2131 0.064 Uiso 1 1 calc R U . . .
C21 C 0.4088(3) 1.0203(3) 1.1171(2) 0.0407(7) Uani 1 1 d . . . . .
H21A H 0.4361 1.0202 1.1961 0.061 Uiso 1 1 calc R U . . .
H21B H 0.4344 1.0952 1.1060 0.061 Uiso 1 1 calc R U . . .
H21C H 0.4516 0.9717 1.0790 0.061 Uiso 1 1 calc R U . . .
C29 C 0.4064(3) 1.3195(2) 0.5909(2) 0.0374(7) Uani 1 1 d . . . . .
H29 H 0.4121 1.3764 0.5506 0.045 Uiso 1 1 calc R U . . .
C11 C -0.2446(3) 0.5312(2) 0.6424(3) 0.0476(8) Uani 1 1 d . . . . .
H11 H -0.3170 0.4748 0.6397 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2163(4) 0.8600(2) 1.0880(2) 0.0593(11) Uani 1 1 d . . . . .
H23A H 0.1214 0.8313 1.0534 0.089 Uiso 1 1 calc R U . . .
H23B H 0.2378 0.8614 1.1673 0.089 Uiso 1 1 calc R U . . .
H23C H 0.2644 0.8126 1.0550 0.089 Uiso 1 1 calc R U . . .
Cl1 Cl -0.18900(7) 1.12564(6) 0.59833(5) 0.03226(14) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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
Sb1 N1 2.0332(18) . ?
Sb1 N1 2.0337(16) 2_576 ?
Sb1 Cl1 2.4327(7) . ?
Sb1 Sb1 3.1749(3) 2_576 ?
N1 C1 1.430(3) . ?
N1 Sb1 2.0337(16) 2_576 ?
C1 C2 1.400(3) . ?
C1 C6 1.415(3) . ?
C2 C3 1.403(3) . ?
C2 C7 1.519(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(3) . ?
C4 C20 1.532(3) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9300 . ?
C6 C24 1.519(3) . ?
C7 C8 1.525(3) . ?
C7 C14 1.527(3) . ?
C7 H7 0.9800 . ?
C8 C13 1.381(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.390(3) . ?
C14 C19 1.392(3) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C23 1.519(3) . ?
C20 C21 1.531(4) . ?
C20 C22 1.533(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C31 1.521(3) . ?
C24 C25 1.535(3) . ?
C24 H24 0.9800 . ?
C25 C26 1.386(3) . ?
C25 C30 1.394(3) . ?
C26 C27 1.393(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.388(3) . ?
C31 C32 1.394(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sb1 N1 77.36(7) . 2_576 ?
N1 Sb1 Cl1 97.60(5) . . ?
N1 Sb1 Cl1 98.09(5) 2_576 . ?
N1 Sb1 Sb1 38.68(5) . 2_576 ?
N1 Sb1 Sb1 38.67(5) 2_576 2_576 ?
Cl1 Sb1 Sb1 100.064(18) . 2_576 ?
C1 N1 Sb1 122.53(13) . . ?
C1 N1 Sb1 134.66(14) . 2_576 ?
Sb1 N1 Sb1 102.64(7) . 2_576 ?
C2 C1 C6 119.23(18) . . ?
C2 C1 N1 120.18(18) . . ?
C6 C1 N1 120.58(17) . . ?
C1 C2 C3 118.77(19) . . ?
C1 C2 C7 122.72(18) . . ?
C3 C2 C7 118.50(18) . . ?
C4 C3 C2 122.84(19) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 117.07(19) . . ?
C3 C4 C20 121.82(19) . . ?
C5 C4 C20 121.06(19) . . ?
C6 C5 C4 122.3(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 119.21(18) . . ?
C5 C6 C24 122.09(19) . . ?
C1 C6 C24 118.47(18) . . ?
C2 C7 C8 114.46(18) . . ?
C2 C7 C14 109.49(17) . . ?
C8 C7 C14 111.00(16) . . ?
C2 C7 H7 107.2 . . ?
C8 C7 H7 107.2 . . ?
C14 C7 H7 107.2 . . ?
C13 C8 C9 117.8(2) . . ?
C13 C8 C7 123.4(2) . . ?
C9 C8 C7 118.6(2) . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 121.1(2) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C19 118.0(2) . . ?
C15 C14 C7 120.05(18) . . ?
C19 C14 C7 121.9(2) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.9(2) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C23 C20 C21 109.2(2) . . ?
C23 C20 C4 112.0(2) . . ?
C21 C20 C4 108.92(19) . . ?
C23 C20 C22 108.1(2) . . ?
C21 C20 C22 108.2(2) . . ?
C4 C20 C22 110.43(19) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 C31 116.15(17) . . ?
C6 C24 C25 110.24(17) . . ?
C31 C24 C25 110.82(17) . . ?
C6 C24 H24 106.3 . . ?
C31 C24 H24 106.3 . . ?
C25 C24 H24 106.3 . . ?
C26 C25 C30 117.9(2) . . ?
C26 C25 C24 123.13(19) . . ?
C30 C25 C24 118.9(2) . . ?
C25 C26 C27 120.9(2) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 121.2(2) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C36 C31 C32 118.3(2) . . ?
C36 C31 C24 119.2(2) . . ?
C32 C31 C24 122.4(2) . . ?
C33 C32 C31 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.6(2) . . ?
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 . . ?
C31 C36 C35 121.0(3) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 N1 C1 C2 77.6(2) . . . . ?
Sb1 N1 C1 C2 -108.0(2) 2_576 . . . ?
Sb1 N1 C1 C6 -101.8(2) . . . . ?
Sb1 N1 C1 C6 72.6(3) 2_576 . . . ?
C6 C1 C2 C3 6.1(3) . . . . ?
N1 C1 C2 C3 -173.33(19) . . . . ?
C6 C1 C2 C7 -172.72(19) . . . . ?
N1 C1 C2 C7 7.9(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C7 C2 C3 C4 179.5(2) . . . . ?
C2 C3 C4 C5 -5.5(3) . . . . ?
C2 C3 C4 C20 177.1(2) . . . . ?
C3 C4 C5 C6 3.7(3) . . . . ?
C20 C4 C5 C6 -178.9(2) . . . . ?
C4 C5 C6 C1 2.8(3) . . . . ?
C4 C5 C6 C24 -171.6(2) . . . . ?
C2 C1 C6 C5 -7.8(3) . . . . ?
N1 C1 C6 C5 171.62(19) . . . . ?
C2 C1 C6 C24 166.91(19) . . . . ?
N1 C1 C6 C24 -13.7(3) . . . . ?
C1 C2 C7 C8 -107.5(2) . . . . ?
C3 C2 C7 C8 73.7(3) . . . . ?
C1 C2 C7 C14 127.1(2) . . . . ?
C3 C2 C7 C14 -51.7(3) . . . . ?
C2 C7 C8 C13 -17.6(3) . . . . ?
C14 C7 C8 C13 106.9(2) . . . . ?
C2 C7 C8 C9 167.9(2) . . . . ?
C14 C7 C8 C9 -67.6(3) . . . . ?
C13 C8 C9 C10 -1.6(4) . . . . ?
C7 C8 C9 C10 173.2(2) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C9 C8 C13 C12 1.9(4) . . . . ?
C7 C8 C13 C12 -172.6(2) . . . . ?
C11 C12 C13 C8 -0.8(5) . . . . ?
C2 C7 C14 C15 -78.7(2) . . . . ?
C8 C7 C14 C15 154.0(2) . . . . ?
C2 C7 C14 C19 99.4(2) . . . . ?
C8 C7 C14 C19 -27.9(3) . . . . ?
C19 C14 C15 C16 0.9(3) . . . . ?
C7 C14 C15 C16 179.1(2) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C17 C18 C19 C14 -0.5(4) . . . . ?
C15 C14 C19 C18 -0.3(3) . . . . ?
C7 C14 C19 C18 -178.4(2) . . . . ?
C3 C4 C20 C23 -18.4(3) . . . . ?
C5 C4 C20 C23 164.3(3) . . . . ?
C3 C4 C20 C21 102.5(3) . . . . ?
C5 C4 C20 C21 -74.8(3) . . . . ?
C3 C4 C20 C22 -138.9(2) . . . . ?
C5 C4 C20 C22 43.8(3) . . . . ?
C5 C6 C24 C31 -20.3(3) . . . . ?
C1 C6 C24 C31 165.1(2) . . . . ?
C5 C6 C24 C25 106.8(2) . . . . ?
C1 C6 C24 C25 -67.8(2) . . . . ?
C6 C24 C25 C26 -11.1(3) . . . . ?
C31 C24 C25 C26 118.9(2) . . . . ?
C6 C24 C25 C30 166.0(2) . . . . ?
C31 C24 C25 C30 -64.0(3) . . . . ?
C30 C25 C26 C27 -0.7(4) . . . . ?
C24 C25 C26 C27 176.4(2) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C25 0.2(4) . . . . ?
C26 C25 C30 C29 0.4(4) . . . . ?
C24 C25 C30 C29 -176.9(2) . . . . ?
C6 C24 C31 C36 -107.6(2) . . . . ?
C25 C24 C31 C36 125.6(2) . . . . ?
C6 C24 C31 C32 75.8(3) . . . . ?
C25 C24 C31 C32 -51.0(3) . . . . ?
C36 C31 C32 C33 0.9(3) . . . . ?
C24 C31 C32 C33 177.5(2) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C32 C31 C36 C35 0.3(3) . . . . ?
C24 C31 C36 C35 -176.5(2) . . . . ?
C34 C35 C36 C31 -1.1(4) . . . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.125

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ch019_3_tBuArN(SbCl2)2
_database_code_depnum_ccdc_archive 'CCDC 1403996'
_audit_update_record             
;
2015-05-31 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H33 Cl4 N Sb2, 2(C6 H5 F)'
_chemical_formula_sum            'C48 H43 Cl4 F2 N Sb2'
_chemical_formula_weight         1057.13

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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

_cell_length_a                   16.2248(8)
_cell_length_b                   10.8555(5)
_cell_length_c                   26.4376(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.2400(10)
_cell_angle_gamma                90
_cell_volume                     4470.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5191
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      29.74

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.490
_shelx_estimated_absorpt_T_min   0.523
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6234
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85218
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.040
_diffrn_reflns_theta_max         32.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16169
_reflns_number_gt                11230
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). 
 
 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 > 2σ(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     
'w=1/[σ²(Fo²)+(0.0355P)²+3.5296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16169
_refine_ls_number_parameters     475
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Sb1 Sb 0.63795(2) 0.09129(2) 0.72009(2) 0.02238(4) Uani 1 1 d . . . . .
Sb2 Sb 0.60998(2) 0.40616(2) 0.71665(2) 0.02407(5) Uani 1 1 d . . . . .
Cl1 Cl 0.63651(5) -0.01302(6) 0.64105(3) 0.03546(16) Uani 1 1 d . . . . .
Cl2 Cl 0.76876(4) 0.20669(7) 0.72554(3) 0.03618(15) Uani 1 1 d . . . . .
Cl3 Cl 0.47185(5) 0.49138(6) 0.70739(3) 0.03723(16) Uani 1 1 d . . . . .
Cl4 Cl 0.62609(5) 0.32166(7) 0.80358(3) 0.03767(16) Uani 1 1 d . . . . .
N1 N 0.56856(13) 0.23871(16) 0.68452(8) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.49369(15) 0.22778(19) 0.64047(9) 0.0175(4) Uani 1 1 d . . . . .
C2 C 0.49944(16) 0.25182(19) 0.58907(9) 0.0185(4) Uani 1 1 d . . . . .
C3 C 0.42504(16) 0.24773(19) 0.54708(9) 0.0209(5) Uani 1 1 d . . . . .
H3 H 0.4287 0.2668 0.5127 0.025 Uiso 1 1 calc R U . . .
C4 C 0.34531(15) 0.2165(2) 0.55393(9) 0.0207(4) Uani 1 1 d . . . . .
C5 C 0.34217(16) 0.1897(2) 0.60481(9) 0.0215(5) Uani 1 1 d . . . . .
H5 H 0.2888 0.1663 0.6101 0.026 Uiso 1 1 calc R U . . .
C6 C 0.41424(16) 0.19572(19) 0.64833(9) 0.0195(4) Uani 1 1 d . . . . .
C7 C 0.58668(15) 0.2832(2) 0.58129(9) 0.0185(4) Uani 1 1 d . . . . .
H7 H 0.6282 0.2244 0.6042 0.022 Uiso 1 1 calc R U . . .
C8 C 0.59333(16) 0.2612(2) 0.52515(9) 0.0200(4) Uani 1 1 d . . . . .
C9 C 0.58066(17) 0.1429(2) 0.50385(10) 0.0263(5) Uani 1 1 d . . . . .
H9 H 0.5620 0.0789 0.5226 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5950(2) 0.1178(2) 0.45557(11) 0.0328(6) Uani 1 1 d . . . . .
H10 H 0.5855 0.0371 0.4413 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6232(2) 0.2099(3) 0.42795(11) 0.0341(6) Uani 1 1 d . . . . .
H11 H 0.6348 0.1918 0.3954 0.041 Uiso 1 1 calc R U . . .
C12 C 0.63424(19) 0.3277(3) 0.44821(10) 0.0321(6) Uani 1 1 d . . . . .
H12 H 0.6525 0.3916 0.4293 0.039 Uiso 1 1 calc R U . . .
C13 C 0.61872(17) 0.3534(2) 0.49625(10) 0.0263(5) Uani 1 1 d . . . . .
H13 H 0.6256 0.4353 0.5095 0.032 Uiso 1 1 calc R U . . .
C14 C 0.61779(16) 0.41106(19) 0.60130(9) 0.0201(4) Uani 1 1 d . . . . .
C15 C 0.70575(17) 0.4341(2) 0.62094(9) 0.0238(5) Uani 1 1 d . . . . .
H15 H 0.7456 0.3688 0.6228 0.029 Uiso 1 1 calc R U . . .
C16 C 0.73548(18) 0.5510(2) 0.63767(10) 0.0269(5) Uani 1 1 d . . . . .
H16 H 0.7954 0.5657 0.6507 0.032 Uiso 1 1 calc R U . . .
C17 C 0.67789(19) 0.6467(2) 0.63547(10) 0.0306(6) Uani 1 1 d . . . . .
H17 H 0.6984 0.7264 0.6476 0.037 Uiso 1 1 calc R U . . .
C18 C 0.59121(19) 0.6261(2) 0.61572(10) 0.0301(6) Uani 1 1 d . . . . .
H18 H 0.5519 0.6921 0.6136 0.036 Uiso 1 1 calc R U . . .
C19 C 0.56069(17) 0.5082(2) 0.59874(10) 0.0246(5) Uani 1 1 d . . . . .
H19 H 0.5007 0.4944 0.5854 0.030 Uiso 1 1 calc R U . . .
C20 C 0.26511(16) 0.2154(2) 0.50661(10) 0.0257(5) Uani 1 1 d . . . . .
C21 C 0.2814(2) 0.1429(3) 0.46072(11) 0.0349(6) Uani 1 1 d . . . . .
H21A H 0.3315 0.1773 0.4518 0.052 Uiso 1 1 calc R U . . .
H21B H 0.2310 0.1488 0.4300 0.052 Uiso 1 1 calc R U . . .
H21C H 0.2923 0.0563 0.4709 0.052 Uiso 1 1 calc R U . . .
C22 C 0.2432(2) 0.3496(3) 0.48900(12) 0.0391(7) Uani 1 1 d . . . . .
H22A H 0.2317 0.3965 0.5180 0.059 Uiso 1 1 calc R U . . .
H22B H 0.1923 0.3510 0.4585 0.059 Uiso 1 1 calc R U . . .
H22C H 0.2918 0.3867 0.4793 0.059 Uiso 1 1 calc R U . . .
C23 C 0.18824(19) 0.1581(3) 0.52013(12) 0.0442(8) Uani 1 1 d . . . . .
H23A H 0.2014 0.0726 0.5313 0.066 Uiso 1 1 calc R U . . .
H23B H 0.1383 0.1602 0.4890 0.066 Uiso 1 1 calc R U . . .
H23C H 0.1755 0.2048 0.5488 0.066 Uiso 1 1 calc R U . . .
C24 C 0.40740(16) 0.1705(2) 0.70391(9) 0.0213(5) Uani 1 1 d . . . . .
H24 H 0.4363 0.2411 0.7262 0.026 Uiso 1 1 calc R U . . .
C25 C 0.45495(16) 0.0544(2) 0.72869(9) 0.0227(5) Uani 1 1 d . . . . .
C26 C 0.48420(18) 0.0457(3) 0.78360(10) 0.0304(6) Uani 1 1 d . . . . .
H26 H 0.4759 0.1126 0.8048 0.037 Uiso 1 1 calc R U . . .
C27 C 0.52536(19) -0.0604(3) 0.80721(12) 0.0368(7) Uani 1 1 d . . . . .
H27 H 0.5450 -0.0655 0.8445 0.044 Uiso 1 1 calc R U . . .
C28 C 0.53808(18) -0.1586(3) 0.77693(13) 0.0374(7) Uani 1 1 d . . . . .
H28 H 0.5668 -0.2306 0.7933 0.045 Uiso 1 1 calc R U . . .
C29 C 0.50887(18) -0.1515(2) 0.72291(12) 0.0340(6) Uani 1 1 d . . . . .
H29 H 0.5166 -0.2193 0.7019 0.041 Uiso 1 1 calc R U . . .
C30 C 0.46805(17) -0.0452(2) 0.69886(11) 0.0262(5) Uani 1 1 d . . . . .
H30 H 0.4489 -0.0407 0.6615 0.031 Uiso 1 1 calc R U . . .
C31 C 0.31524(17) 0.1689(2) 0.70709(9) 0.0240(5) Uani 1 1 d . . . . .
C32 C 0.2760(2) 0.2783(3) 0.71372(14) 0.0407(7) Uani 1 1 d . . . . .
H32 H 0.3075 0.3531 0.7172 0.049 Uiso 1 1 calc R U . . .
C33 C 0.1912(2) 0.2803(3) 0.71540(16) 0.0517(9) Uani 1 1 d . . . . .
H33 H 0.1650 0.3562 0.7199 0.062 Uiso 1 1 calc R U . . .
C34 C 0.1452(2) 0.1725(3) 0.71058(14) 0.0462(8) Uani 1 1 d . . . . .
H34 H 0.0874 0.1735 0.7120 0.055 Uiso 1 1 calc R U . . .
C35 C 0.1834(2) 0.0634(3) 0.70372(15) 0.0475(8) Uani 1 1 d . . . . .
H35 H 0.1518 -0.0112 0.7002 0.057 Uiso 1 1 calc R U . . .
C36 C 0.26777(19) 0.0618(3) 0.70196(13) 0.0377(7) Uani 1 1 d . . . . .
H36 H 0.2935 -0.0143 0.6972 0.045 Uiso 1 1 calc R U . . .
C37A C 0.0705(5) 0.9318(8) 0.3933(3) 0.058(2) Uiso 0.357(3) 1 d DG . P A 1
H37A H 0.0537 0.9803 0.3622 0.069 Uiso 0.357(3) 1 calc R U P A 1
C38A C 0.1448(5) 0.8611(9) 0.4037(4) 0.055(2) Uiso 0.357(3) 1 d DG . P A 1
H38A H 0.1788 0.8613 0.3797 0.066 Uiso 0.357(3) 1 calc R U P A 1
C39A C 0.1693(5) 0.7902(8) 0.4492(4) 0.062(3) Uiso 0.357(3) 1 d DG . P A 1
H39A H 0.2201 0.7419 0.4564 0.075 Uiso 0.357(3) 1 calc R U P A 1
C40A C 0.1196(5) 0.7900(6) 0.4844(3) 0.0458(18) Uiso 0.357(3) 1 d DG . P A 1
H40A H 0.1364 0.7415 0.5155 0.055 Uiso 0.357(3) 1 calc R U P A 1
C41A C 0.0453(4) 0.8606(6) 0.4739(3) 0.0455(17) Uiso 0.357(3) 1 d DG . P A 1
H41A H 0.0113 0.8605 0.4979 0.055 Uiso 0.357(3) 1 calc R U P A 1
C42A C 0.0207(4) 0.9315(5) 0.4284(3) 0.0549(17) Uiso 0.357(3) 1 d DG . P A 1
F1A F -0.0495(5) 0.9970(8) 0.4198(4) 0.113(2) Uiso 0.357(3) 1 d D . P A 1
C37B C 0.0413(8) 0.8240(13) 0.4579(5) 0.058(2) Uiso 0.237(3) 1 d DG . P B 2
H37B H 0.0087 0.7967 0.4805 0.069 Uiso 0.237(3) 1 calc R U P B 2
C38B C 0.1223(9) 0.7748(13) 0.4628(5) 0.055(2) Uiso 0.237(3) 1 d DG . P B 2
H38B H 0.1450 0.7139 0.4888 0.066 Uiso 0.237(3) 1 calc R U P B 2
C39B C 0.1701(7) 0.8147(14) 0.4297(6) 0.062(3) Uiso 0.237(3) 1 d DG . P B 2
H39B H 0.2254 0.7811 0.4331 0.075 Uiso 0.237(3) 1 calc R U P B 2
C40B C 0.1368(8) 0.9037(14) 0.3917(5) 0.0458(18) Uiso 0.237(3) 1 d DG . P B 2
H40B H 0.1695 0.9310 0.3691 0.055 Uiso 0.237(3) 1 calc R U P B 2
C41B C 0.0559(8) 0.9529(10) 0.3868(4) 0.0455(17) Uiso 0.237(3) 1 d DG . P B 2
H41B H 0.0332 1.0137 0.3608 0.055 Uiso 0.237(3) 1 calc R U P B 2
C42B C 0.0081(6) 0.9130(10) 0.4199(4) 0.0549(17) Uiso 0.237(3) 1 d DG . P B 2
F1B F -0.0671(8) 0.9643(14) 0.4123(6) 0.113(2) Uiso 0.237(3) 1 d D . P B 2
C37C C 0.0044(6) 0.8889(11) 0.4265(5) 0.058(2) Uiso 0.258(3) 1 d DG . P C 3
H37C H -0.0542 0.9100 0.4210 0.069 Uiso 0.258(3) 1 calc R U P C 3
C38C C 0.0463(8) 0.8171(13) 0.4696(5) 0.055(2) Uiso 0.258(3) 1 d DG . P C 3
H38C H 0.0163 0.7893 0.4935 0.066 Uiso 0.258(3) 1 calc R U P C 3
C39C C 0.1321(8) 0.7861(12) 0.4776(4) 0.062(3) Uiso 0.258(3) 1 d DG . P C 3
H39C H 0.1608 0.7371 0.5070 0.075 Uiso 0.258(3) 1 calc R U P C 3
C40C C 0.1761(6) 0.8269(13) 0.4425(5) 0.0458(18) Uiso 0.258(3) 1 d DG . P C 3
H40C H 0.2347 0.8057 0.4480 0.055 Uiso 0.258(3) 1 calc R U P C 3
C41C C 0.1342(7) 0.8986(12) 0.3995(4) 0.0455(17) Uiso 0.258(3) 1 d DG . P C 3
H41C H 0.1642 0.9264 0.3755 0.055 Uiso 0.258(3) 1 calc R U P C 3
C42C C 0.0483(7) 0.9296(8) 0.3915(3) 0.0549(17) Uiso 0.258(3) 1 d DG . P C 3
F1C F 0.0142(8) 0.9966(11) 0.3507(4) 0.113(2) Uiso 0.258(3) 1 d D . P C 3
C37D C 0.0039(9) 0.8434(15) 0.4060(6) 0.058(2) Uiso 0.147(3) 1 d DG . P D 4
H37D H -0.0552 0.8623 0.3918 0.069 Uiso 0.147(3) 1 calc R U P D 4
C38D C 0.0643(13) 0.8957(17) 0.3841(7) 0.055(2) Uiso 0.147(3) 1 d DG . P D 4
H38D H 0.0465 0.9504 0.3551 0.066 Uiso 0.147(3) 1 calc R U P D 4
C39D C 0.1509(12) 0.8680(18) 0.4049(9) 0.062(3) Uiso 0.147(3) 1 d DG . P D 4
H39D H 0.1922 0.9037 0.3900 0.075 Uiso 0.147(3) 1 calc R U P D 4
C40D C 0.1770(8) 0.7879(19) 0.4474(9) 0.0458(18) Uiso 0.147(3) 1 d DG . P D 4
H40D H 0.2361 0.7689 0.4615 0.055 Uiso 0.147(3) 1 calc R U P D 4
C41D C 0.1166(9) 0.7356(14) 0.4692(7) 0.0455(17) Uiso 0.147(3) 1 d DG . P D 4
H41D H 0.1344 0.6809 0.4982 0.055 Uiso 0.147(3) 1 calc R U P D 4
C42D C 0.0300(9) 0.7633(11) 0.4485(5) 0.0549(17) Uiso 0.147(3) 1 d DG . P D 4
F1D F -0.0219(12) 0.7110(17) 0.4709(7) 0.113(2) Uiso 0.147(3) 1 d D . P D 4
C43A C 0.0443(4) 0.5978(7) 0.5791(4) 0.093(3) Uiso 0.528(3) 1 d DG . P E 1
C44A C 0.0969(5) 0.4949(5) 0.5840(3) 0.083(3) Uiso 0.528(3) 1 d DG . P E 1
H44A H 0.0747 0.4204 0.5666 0.100 Uiso 0.528(3) 1 calc R U P E 1
C45A C 0.1819(5) 0.5010(7) 0.6143(3) 0.074(2) Uiso 0.528(3) 1 d DG . P E 1
H45A H 0.2179 0.4306 0.6176 0.089 Uiso 0.528(3) 1 calc R U P E 1
C46A C 0.2144(4) 0.6100(10) 0.6397(3) 0.096(3) Uiso 0.528(3) 1 d DG . P E 1
H46A H 0.2725 0.6142 0.6604 0.116 Uiso 0.528(3) 1 calc R U P E 1
C47A C 0.1618(6) 0.7130(7) 0.6348(4) 0.113(3) Uiso 0.528(3) 1 d DG . P E 1
H47A H 0.1840 0.7875 0.6522 0.135 Uiso 0.528(3) 1 calc R U P E 1
C48A C 0.0767(6) 0.7069(5) 0.6045(4) 0.083(2) Uiso 0.528(3) 1 d DG . P E 1
H48A H 0.0408 0.7772 0.6012 0.099 Uiso 0.528(3) 1 calc R U P E 1
F2A F -0.0203(8) 0.5909(10) 0.5586(5) 0.222(4) Uiso 0.528(3) 1 d D . P E 1
C43B C 0.0347(8) 0.6928(12) 0.5956(5) 0.093(3) Uiso 0.247(3) 1 d DG . P F 2
C44B C 0.0421(10) 0.5713(13) 0.5809(7) 0.083(3) Uiso 0.247(3) 1 d DG . P F 2
H44B H -0.0068 0.5289 0.5600 0.100 Uiso 0.247(3) 1 calc R U P F 2
C45B C 0.1211(11) 0.5120(12) 0.5968(8) 0.074(2) Uiso 0.247(3) 1 d DG . P F 2
H45B H 0.1262 0.4290 0.5867 0.089 Uiso 0.247(3) 1 calc R U P F 2
C46B C 0.1927(9) 0.5742(16) 0.6273(8) 0.096(3) Uiso 0.247(3) 1 d DG . P F 2
H46B H 0.2466 0.5336 0.6382 0.116 Uiso 0.247(3) 1 calc R U P F 2
C47B C 0.1852(9) 0.6957(16) 0.6421(8) 0.113(3) Uiso 0.247(3) 1 d DG . P F 2
H47B H 0.2341 0.7382 0.6630 0.135 Uiso 0.247(3) 1 calc R U P F 2
C48B C 0.1063(10) 0.7550(11) 0.6262(7) 0.083(2) Uiso 0.247(3) 1 d DG . P F 2
H48B H 0.1012 0.8381 0.6363 0.099 Uiso 0.247(3) 1 calc R U P F 2
F2B F -0.0207(12) 0.7357(17) 0.5848(8) 0.222(4) Uiso 0.247(3) 1 d D . P F 2
C43C C 0.2038(10) 0.6646(16) 0.6381(6) 0.093(3) Uiso 0.225(3) 1 d DG . P G 3
C44C C 0.1230(12) 0.7175(12) 0.6188(8) 0.083(3) Uiso 0.225(3) 1 d DG . P G 3
H44C H 0.1152 0.8028 0.6239 0.100 Uiso 0.225(3) 1 calc R U P G 3
C45C C 0.0538(9) 0.645(2) 0.5919(8) 0.074(2) Uiso 0.225(3) 1 d DG . P G 3
H45C H -0.0014 0.6815 0.5787 0.089 Uiso 0.225(3) 1 calc R U P G 3
C46C C 0.0653(13) 0.5205(19) 0.5844(8) 0.096(3) Uiso 0.225(3) 1 d DG . P G 3
H46C H 0.0179 0.4713 0.5661 0.116 Uiso 0.225(3) 1 calc R U P G 3
C47C C 0.1460(16) 0.4677(12) 0.6038(10) 0.113(3) Uiso 0.225(3) 1 d DG . P G 3
H47C H 0.1538 0.3824 0.5987 0.135 Uiso 0.225(3) 1 calc R U P G 3
C48C C 0.2153(11) 0.5397(17) 0.6307(8) 0.083(2) Uiso 0.225(3) 1 d DG . P G 3
H48C H 0.2704 0.5036 0.6439 0.099 Uiso 0.225(3) 1 calc R U P G 3
F2C F 0.2576(14) 0.711(2) 0.6580(9) 0.222(4) Uiso 0.225(3) 1 d D . P G 3


#==============================================================================

# MOLECULAR GEOMETRY

_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
Sb1 N1 2.0299(19) . ?
Sb1 Cl1 2.3709(7) . ?
Sb1 Cl2 2.4338(7) . ?
Sb2 N1 2.0392(18) . ?
Sb2 Cl3 2.3731(7) . ?
Sb2 Cl4 2.4199(7) . ?
N1 C1 1.434(3) . ?
C1 C6 1.406(3) . ?
C1 C2 1.412(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.525(3) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 C20 1.532(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C24 1.529(3) . ?
C7 C14 1.521(3) . ?
C7 C8 1.537(3) . ?
C7 H7 1.0000 . ?
C8 C13 1.390(3) . ?
C8 C9 1.395(3) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.393(3) . ?
C14 C15 1.398(4) . ?
C15 C16 1.386(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C23 1.523(4) . ?
C20 C21 1.530(4) . ?
C20 C22 1.541(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C31 1.521(3) . ?
C24 C25 1.527(3) . ?
C24 H24 1.0000 . ?
C25 C30 1.389(3) . ?
C25 C26 1.399(3) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.380(4) . ?
C31 C32 1.381(4) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37A C38A 1.3900 . ?
C37A C42A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.3900 . ?
C40A H40A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A H41A 0.9500 . ?
C42A F1A 1.307(7) . ?
C37B C38B 1.3900 . ?
C37B C42B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B C41B 1.3900 . ?
C40B H40B 0.9500 . ?
C41B C42B 1.3900 . ?
C41B H41B 0.9500 . ?
C42B F1B 1.305(8) . ?
C37C C38C 1.3900 . ?
C37C C42C 1.3900 . ?
C37C H37C 0.9500 . ?
C38C C39C 1.3900 . ?
C38C H38C 0.9500 . ?
C39C C40C 1.3900 . ?
C39C H39C 0.9500 . ?
C40C C41C 1.3900 . ?
C40C H40C 0.9500 . ?
C41C C42C 1.3900 . ?
C41C H41C 0.9500 . ?
C42C F1C 1.290(8) . ?
C37D C38D 1.3900 . ?
C37D C42D 1.3900 . ?
C37D H37D 0.9500 . ?
C38D C39D 1.3900 . ?
C38D H38D 0.9500 . ?
C39D C40D 1.3900 . ?
C39D H39D 0.9500 . ?
C40D C41D 1.3900 . ?
C40D H40D 0.9500 . ?
C41D C42D 1.3900 . ?
C41D H41D 0.9500 . ?
C42D F1D 1.289(9) . ?
C43A F2A 1.039(12) . ?
C43A C44A 1.3900 . ?
C43A C48A 1.3900 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A H48A 0.9500 . ?
C43B F2B 0.982(17) . ?
C43B C44B 1.3900 . ?
C43B C48B 1.3900 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9500 . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B H48B 0.9500 . ?
C43C F2C 1.017(17) . ?
C43C C44C 1.3900 . ?
C43C C48C 1.3900 . ?
C44C C45C 1.3900 . ?
C44C H44C 0.9500 . ?
C45C C46C 1.3900 . ?
C45C H45C 0.9500 . ?
C46C C47C 1.3900 . ?
C46C H46C 0.9500 . ?
C47C C48C 1.3900 . ?
C47C H47C 0.9500 . ?
C48C H48C 0.9500 . ?

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 Sb1 Cl1 95.78(6) . . ?
N1 Sb1 Cl2 89.04(6) . . ?
Cl1 Sb1 Cl2 95.26(3) . . ?
N1 Sb2 Cl3 96.48(6) . . ?
N1 Sb2 Cl4 89.61(6) . . ?
Cl3 Sb2 Cl4 95.38(3) . . ?
C1 N1 Sb1 123.05(14) . . ?
C1 N1 Sb2 121.19(14) . . ?
Sb1 N1 Sb2 115.74(10) . . ?
C6 C1 C2 119.9(2) . . ?
C6 C1 N1 120.3(2) . . ?
C2 C1 N1 119.8(2) . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 C7 122.0(2) . . ?
C1 C2 C7 119.0(2) . . ?
C2 C3 C4 122.1(2) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C20 122.4(2) . . ?
C3 C4 C20 120.1(2) . . ?
C4 C5 C6 122.6(2) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 C24 121.0(2) . . ?
C1 C6 C24 120.2(2) . . ?
C14 C7 C2 112.78(19) . . ?
C14 C7 C8 111.82(18) . . ?
C2 C7 C8 114.48(19) . . ?
C14 C7 H7 105.6 . . ?
C2 C7 H7 105.6 . . ?
C8 C7 H7 105.6 . . ?
C13 C8 C9 118.3(2) . . ?
C13 C8 C7 122.1(2) . . ?
C9 C8 C7 119.4(2) . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.3(2) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 121.0(2) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C19 C14 C15 118.6(2) . . ?
C19 C14 C7 121.5(2) . . ?
C15 C14 C7 119.8(2) . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.4(2) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C23 C20 C21 108.1(2) . . ?
C23 C20 C4 112.1(2) . . ?
C21 C20 C4 110.8(2) . . ?
C23 C20 C22 108.8(2) . . ?
C21 C20 C22 108.8(2) . . ?
C4 C20 C22 108.1(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C24 C25 110.66(19) . . ?
C31 C24 C6 113.1(2) . . ?
C25 C24 C6 113.34(19) . . ?
C31 C24 H24 106.4 . . ?
C25 C24 H24 106.4 . . ?
C6 C24 H24 106.4 . . ?
C30 C25 C26 118.4(2) . . ?
C30 C25 C24 122.6(2) . . ?
C26 C25 C24 119.0(2) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 121.0(3) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C36 C31 C32 118.2(3) . . ?
C36 C31 C24 122.3(2) . . ?
C32 C31 C24 119.4(2) . . ?
C31 C32 C33 120.9(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.1(3) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C42A C37A H37A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
F1A C42A C41A 118.4(4) . . ?
F1A C42A C37A 121.6(4) . . ?
C41A C42A C37A 120.0 . . ?
C38B C37B C42B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C42B C37B H37B 120.0 . . ?
C37B C38B C39B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C41B C40B H40B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C42B C41B H41B 120.0 . . ?
C40B C41B H41B 120.0 . . ?
F1B C42B C41B 115.7(8) . . ?
F1B C42B C37B 124.3(8) . . ?
C41B C42B C37B 120.0 . . ?
C38C C37C C42C 120.0 . . ?
C38C C37C H37C 120.0 . . ?
C42C C37C H37C 120.0 . . ?
C37C C38C C39C 120.0 . . ?
C37C C38C H38C 120.0 . . ?
C39C C38C H38C 120.0 . . ?
C40C C39C C38C 120.0 . . ?
C40C C39C H39C 120.0 . . ?
C38C C39C H39C 120.0 . . ?
C39C C40C C41C 120.0 . . ?
C39C C40C H40C 120.0 . . ?
C41C C40C H40C 120.0 . . ?
C42C C41C C40C 120.0 . . ?
C42C C41C H41C 120.0 . . ?
C40C C41C H41C 120.0 . . ?
F1C C42C C41C 116.2(7) . . ?
F1C C42C C37C 123.8(7) . . ?
C41C C42C C37C 120.0 . . ?
C38D C37D C42D 120.0 . . ?
C38D C37D H37D 120.0 . . ?
C42D C37D H37D 120.0 . . ?
C39D C38D C37D 120.0 . . ?
C39D C38D H38D 120.0 . . ?
C37D C38D H38D 120.0 . . ?
C40D C39D C38D 120.0 . . ?
C40D C39D H39D 120.0 . . ?
C38D C39D H39D 120.0 . . ?
C39D C40D C41D 120.0 . . ?
C39D C40D H40D 120.0 . . ?
C41D C40D H40D 120.0 . . ?
C42D C41D C40D 120.0 . . ?
C42D C41D H41D 120.0 . . ?
C40D C41D H41D 120.0 . . ?
F1D C42D C41D 116.2(9) . . ?
F1D C42D C37D 123.8(9) . . ?
C41D C42D C37D 120.0 . . ?
F2A C43A C44A 119.5(5) . . ?
F2A C43A C48A 120.3(5) . . ?
C44A C43A C48A 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C43A C48A H48A 120.0 . . ?
F2B C43B C44B 120.8(5) . . ?
F2B C43B C48B 119.2(5) . . ?
C44B C43B C48B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C44B C45B C46B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C47B C48B C43B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C43B C48B H48B 120.0 . . ?
F2C C43C C44C 124.7(18) . . ?
F2C C43C C48C 115.3(18) . . ?
C44C C43C C48C 120.0 . . ?
C45C C44C C43C 120.0 . . ?
C45C C44C H44C 120.0 . . ?
C43C C44C H44C 120.0 . . ?
C44C C45C C46C 120.0 . . ?
C44C C45C H45C 120.0 . . ?
C46C C45C H45C 120.0 . . ?
C45C C46C C47C 120.0 . . ?
C45C C46C H46C 120.0 . . ?
C47C C46C H46C 120.0 . . ?
C48C C47C C46C 120.0 . . ?
C48C C47C H47C 120.0 . . ?
C46C C47C H47C 120.0 . . ?
C47C C48C C43C 120.0 . . ?
C47C C48C H48C 120.0 . . ?
C43C C48C H48C 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 N1 C1 C6 80.0(2) . . . . ?
Sb2 N1 C1 C6 -98.3(2) . . . . ?
Sb1 N1 C1 C2 -101.3(2) . . . . ?
Sb2 N1 C1 C2 80.4(2) . . . . ?
C6 C1 C2 C3 2.4(3) . . . . ?
N1 C1 C2 C3 -176.31(19) . . . . ?
C6 C1 C2 C7 -178.43(19) . . . . ?
N1 C1 C2 C7 2.9(3) . . . . ?
C1 C2 C3 C4 -2.2(3) . . . . ?
C7 C2 C3 C4 178.7(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 C20 179.0(2) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C20 C4 C5 C6 -177.2(2) . . . . ?
C4 C5 C6 C1 -1.3(3) . . . . ?
C4 C5 C6 C24 177.5(2) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
N1 C1 C6 C5 178.00(19) . . . . ?
C2 C1 C6 C24 -179.52(19) . . . . ?
N1 C1 C6 C24 -0.8(3) . . . . ?
C3 C2 C7 C14 107.1(2) . . . . ?
C1 C2 C7 C14 -72.0(2) . . . . ?
C3 C2 C7 C8 -22.2(3) . . . . ?
C1 C2 C7 C8 158.63(19) . . . . ?
C14 C7 C8 C13 -4.7(3) . . . . ?
C2 C7 C8 C13 125.2(2) . . . . ?
C14 C7 C8 C9 169.8(2) . . . . ?
C2 C7 C8 C9 -60.4(3) . . . . ?
C13 C8 C9 C10 1.4(4) . . . . ?
C7 C8 C9 C10 -173.2(2) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C9 C10 C11 C12 -2.1(5) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C9 C8 C13 C12 -2.4(4) . . . . ?
C7 C8 C13 C12 172.2(2) . . . . ?
C11 C12 C13 C8 1.1(4) . . . . ?
C2 C7 C14 C19 -33.3(3) . . . . ?
C8 C7 C14 C19 97.4(3) . . . . ?
C2 C7 C14 C15 149.2(2) . . . . ?
C8 C7 C14 C15 -80.1(3) . . . . ?
C19 C14 C15 C16 0.2(4) . . . . ?
C7 C14 C15 C16 177.8(2) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C15 C14 C19 C18 -0.2(4) . . . . ?
C7 C14 C19 C18 -177.7(2) . . . . ?
C17 C18 C19 C14 -0.5(4) . . . . ?
C5 C4 C20 C23 -11.2(3) . . . . ?
C3 C4 C20 C23 170.1(2) . . . . ?
C5 C4 C20 C21 -132.2(2) . . . . ?
C3 C4 C20 C21 49.2(3) . . . . ?
C5 C4 C20 C22 108.6(3) . . . . ?
C3 C4 C20 C22 -70.0(3) . . . . ?
C5 C6 C24 C31 -13.2(3) . . . . ?
C1 C6 C24 C31 165.6(2) . . . . ?
C5 C6 C24 C25 113.8(2) . . . . ?
C1 C6 C24 C25 -67.4(3) . . . . ?
C31 C24 C25 C30 100.3(3) . . . . ?
C6 C24 C25 C30 -27.9(3) . . . . ?
C31 C24 C25 C26 -77.6(3) . . . . ?
C6 C24 C25 C26 154.2(2) . . . . ?
C30 C25 C26 C27 0.1(4) . . . . ?
C24 C25 C26 C27 178.1(2) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
C26 C25 C30 C29 0.3(4) . . . . ?
C24 C25 C30 C29 -177.6(2) . . . . ?
C28 C29 C30 C25 -0.9(4) . . . . ?
C25 C24 C31 C36 -35.8(3) . . . . ?
C6 C24 C31 C36 92.6(3) . . . . ?
C25 C24 C31 C32 146.2(3) . . . . ?
C6 C24 C31 C32 -85.4(3) . . . . ?
C36 C31 C32 C33 0.3(5) . . . . ?
C24 C31 C32 C33 178.3(3) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 C36 0.4(6) . . . . ?
C32 C31 C36 C35 -0.4(5) . . . . ?
C24 C31 C36 C35 -178.4(3) . . . . ?
C34 C35 C36 C31 0.1(5) . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C42A 0.0 . . . . ?
C40A C41A C42A F1A -180.0(3) . . . . ?
C40A C41A C42A C37A 0.0 . . . . ?
C38A C37A C42A F1A 180.0(3) . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
C42B C37B C38B C39B 0.0 . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C41B 0.0 . . . . ?
C39B C40B C41B C42B 0.0 . . . . ?
C40B C41B C42B F1B -180.0(3) . . . . ?
C40B C41B C42B C37B 0.0 . . . . ?
C38B C37B C42B F1B 180.0(3) . . . . ?
C38B C37B C42B C41B 0.0 . . . . ?
C42C C37C C38C C39C 0.0 . . . . ?
C37C C38C C39C C40C 0.0 . . . . ?
C38C C39C C40C C41C 0.0 . . . . ?
C39C C40C C41C C42C 0.0 . . . . ?
C40C C41C C42C F1C 179.9(3) . . . . ?
C40C C41C C42C C37C 0.0 . . . . ?
C38C C37C C42C F1C -179.9(3) . . . . ?
C38C C37C C42C C41C 0.0 . . . . ?
C42D C37D C38D C39D 0.0 . . . . ?
C37D C38D C39D C40D 0.0 . . . . ?
C38D C39D C40D C41D 0.0 . . . . ?
C39D C40D C41D C42D 0.0 . . . . ?
C40D C41D C42D F1D 180.0(3) . . . . ?
C40D C41D C42D C37D 0.0 . . . . ?
C38D C37D C42D F1D -180.0(3) . . . . ?
C38D C37D C42D C41D 0.0 . . . . ?
F2A C43A C44A C45A -175.8(13) . . . . ?
C48A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C43A 0.0 . . . . ?
F2A C43A C48A C47A 175.7(13) . . . . ?
C44A C43A C48A C47A 0.0 . . . . ?
F2B C43B C44B C45B -179.8(4) . . . . ?
C48B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B C43B 0.0 . . . . ?
F2B C43B C48B C47B 179.8(4) . . . . ?
C44B C43B C48B C47B 0.0 . . . . ?
F2C C43C C44C C45C 179.6(4) . . . . ?
C48C C43C C44C C45C 0.0 . . . . ?
C43C C44C C45C C46C 0.0 . . . . ?
C44C C45C C46C C47C 0.0 . . . . ?
C45C C46C C47C C48C 0.0 . . . . ?
C46C C47C C48C C43C 0.0 . . . . ?
F2C C43C C48C C47C -179.7(4) . . . . ?
C44C C43C C48C C47C 0.0 . . . . ?

_refine_diff_density_max         0.747
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.106

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ch064_4CH2Cl2_[Cl3SnBi(NtBuAr)2]
_database_code_depnum_ccdc_archive 'CCDC 1403997'
_audit_update_record             
;
2015-05-31 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H66 N2 Sn Bi Cl3, 2 (C H2 Cl2)'
_chemical_formula_sum            'C74 H70 Bi Cl7 N2 Sn'
_chemical_formula_weight         1563.14

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'
Cl Cl 0.1484 0.1585 '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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5190(9)
_cell_length_b                   14.7566(11)
_cell_length_c                   22.9059(19)
_cell_angle_alpha                75.620(2)
_cell_angle_beta                 86.231(2)
_cell_angle_gamma                80.569(2)
_cell_volume                     3396.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.1893
_cell_measurement_theta_max      23.0417

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.273
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6088
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100106
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             20494
_reflns_number_gt                13584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). 
 
 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 > 2σ(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     
'w=1/[σ²(Fo²)+(0.0277P)²+1.0904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20494
_refine_ls_number_parameters     810
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.92750(2) 0.54480(2) 0.72594(2) 0.02183(7) Uani 1 1 d . . . . .
Bi1 Bi 0.61876(2) 0.53612(2) 0.74063(2) 0.02112(5) Uani 1 1 d . . . . .
N1 N 0.7943(3) 0.4707(2) 0.78217(14) 0.0211(7) Uani 1 1 d . . . . .
N2 N 0.7535(3) 0.6069(2) 0.68190(14) 0.0206(7) Uani 1 1 d . . . . .
Cl1 Cl 1.03981(10) 0.44308(8) 0.66902(5) 0.0341(3) Uani 1 1 d . . . . .
Cl2 Cl 1.06082(10) 0.51653(8) 0.81181(5) 0.0382(3) Uani 1 1 d . . . . .
Cl3 Cl 1.03949(11) 0.67351(8) 0.67915(6) 0.0411(3) Uani 1 1 d . . . . .
C1 C 0.7382(4) 0.6465(3) 0.61887(18) 0.0225(9) Uani 1 1 d . . . . .
C2 C 0.7301(3) 0.5886(3) 0.57847(18) 0.0203(8) Uani 1 1 d . . . . .
C3 C 0.7186(3) 0.6292(3) 0.51743(17) 0.0202(8) Uani 1 1 d . . . . .
H3 H 0.7119 0.5896 0.4912 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7163(4) 0.7259(3) 0.49275(18) 0.0217(8) Uani 1 1 d . . . . .
C5 C 0.7224(4) 0.7809(3) 0.53371(18) 0.0251(9) Uani 1 1 d . . . . .
H5 H 0.7211 0.8470 0.5184 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7302(4) 0.7449(3) 0.59511(18) 0.0230(9) Uani 1 1 d . . . . .
C7 C 0.7247(4) 0.4827(3) 0.60339(17) 0.0195(8) Uani 1 1 d . . . . .
H7 H 0.7923 0.4590 0.6346 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5960(4) 0.4670(3) 0.63621(17) 0.0207(8) Uani 1 1 d . . . . .
C9 C 0.4821(4) 0.5319(3) 0.62237(18) 0.0269(9) Uani 1 1 d . . . . .
H9 H 0.4828 0.5867 0.5902 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3689(4) 0.5168(3) 0.6550(2) 0.0325(10) Uani 1 1 d . . . . .
H10 H 0.2928 0.5615 0.6454 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3661(4) 0.4374(3) 0.7013(2) 0.0339(11) Uani 1 1 d . . . . .
H11 H 0.2884 0.4282 0.7241 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4745(4) 0.3712(3) 0.7150(2) 0.0325(10) Uani 1 1 d . . . . .
H12 H 0.4715 0.3160 0.7467 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5895(4) 0.3853(3) 0.68209(18) 0.0262(9) Uani 1 1 d . . . . .
H13 H 0.6640 0.3387 0.6910 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7575(4) 0.4241(3) 0.55676(17) 0.0217(8) Uani 1 1 d . . . . .
C15 C 0.6674(4) 0.3796(3) 0.53773(18) 0.0258(9) Uani 1 1 d . . . . .
H15 H 0.5810 0.3871 0.5529 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7023(4) 0.3242(3) 0.49665(19) 0.0323(10) Uani 1 1 d . . . . .
H16 H 0.6401 0.2930 0.4845 0.039 Uiso 1 1 calc R U . . .
C17 C 0.8265(4) 0.3140(3) 0.4734(2) 0.0335(11) Uani 1 1 d . . . . .
H17 H 0.8499 0.2763 0.4451 0.040 Uiso 1 1 calc R U . . .
C18 C 0.9172(4) 0.3592(3) 0.4913(2) 0.0330(10) Uani 1 1 d . . . . .
H18 H 1.0027 0.3532 0.4750 0.040 Uiso 1 1 calc R U . . .
C19 C 0.8825(4) 0.4131(3) 0.53310(19) 0.0281(10) Uani 1 1 d . . . . .
H19 H 0.9453 0.4431 0.5458 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7069(4) 0.7729(3) 0.42559(18) 0.0255(9) Uani 1 1 d . . . . .
C21 C 0.7015(5) 0.7016(3) 0.3885(2) 0.0483(14) Uani 1 1 d . . . . .
H21A H 0.7795 0.6542 0.3948 0.072 Uiso 1 1 calc R U . . .
H21B H 0.6961 0.7342 0.3457 0.072 Uiso 1 1 calc R U . . .
H21C H 0.6255 0.6703 0.4011 0.072 Uiso 1 1 calc R U . . .
C22 C 0.8245(5) 0.8228(4) 0.4043(2) 0.0518(14) Uani 1 1 d . . . . .
H22A H 0.8275 0.8705 0.4271 0.078 Uiso 1 1 calc R U . . .
H22B H 0.8179 0.8536 0.3612 0.078 Uiso 1 1 calc R U . . .
H22C H 0.9032 0.7761 0.4110 0.078 Uiso 1 1 calc R U . . .
C23 C 0.5857(5) 0.8459(4) 0.4140(2) 0.0522(14) Uani 1 1 d . . . . .
H23A H 0.5103 0.8155 0.4298 0.078 Uiso 1 1 calc R U . . .
H23B H 0.5777 0.8729 0.3706 0.078 Uiso 1 1 calc R U . . .
H23C H 0.5910 0.8963 0.4343 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7164(4) 0.8131(3) 0.63648(19) 0.0289(10) Uani 1 1 d . . . . .
H24 H 0.7652 0.7801 0.6738 0.035 Uiso 1 1 calc R U . . .
C25 C 0.7742(4) 0.9028(3) 0.60756(19) 0.0294(10) Uani 1 1 d . . . . .
C26 C 0.9024(5) 0.9054(3) 0.6145(2) 0.0481(14) Uani 1 1 d . . . . .
H26 H 0.9532 0.8521 0.6391 0.058 Uiso 1 1 calc R U . . .
C27 C 0.9593(5) 0.9843(4) 0.5865(3) 0.0568(15) Uani 1 1 d . . . . .
H27 H 1.0481 0.9842 0.5920 0.068 Uiso 1 1 calc R U . . .
C28 C 0.8883(5) 1.0621(3) 0.5509(2) 0.0459(13) Uani 1 1 d . . . . .
H28 H 0.9270 1.1160 0.5315 0.055 Uiso 1 1 calc R U . . .
C29 C 0.7612(5) 1.0609(3) 0.5438(2) 0.0445(13) Uani 1 1 d . . . . .
H29 H 0.7111 1.1144 0.5191 0.053 Uiso 1 1 calc R U . . .
C30 C 0.7040(5) 0.9825(3) 0.5724(2) 0.0397(12) Uani 1 1 d . . . . .
H30 H 0.6146 0.9838 0.5675 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5747(4) 0.8391(3) 0.6556(2) 0.0332(10) Uani 1 1 d . . . . .
C32 C 0.5460(5) 0.8934(3) 0.6975(2) 0.0446(13) Uani 1 1 d . . . . .
H32 H 0.6148 0.9075 0.7170 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4199(6) 0.9280(3) 0.7120(3) 0.0605(17) Uani 1 1 d . . . . .
H33 H 0.4032 0.9656 0.7407 0.073 Uiso 1 1 calc R U . . .
C34 C 0.3200(6) 0.9073(4) 0.6845(3) 0.0661(19) Uani 1 1 d . . . . .
H34 H 0.2336 0.9320 0.6934 0.079 Uiso 1 1 calc R U . . .
C35 C 0.3446(5) 0.8512(4) 0.6444(3) 0.0646(17) Uani 1 1 d . . . . .
H35 H 0.2752 0.8351 0.6265 0.077 Uiso 1 1 calc R U . . .
C36 C 0.4723(5) 0.8175(4) 0.6297(2) 0.0480(13) Uani 1 1 d . . . . .
H36 H 0.4886 0.7791 0.6015 0.058 Uiso 1 1 calc R U . . .
C37 C 0.8081(4) 0.4109(3) 0.84142(17) 0.0205(8) Uani 1 1 d . . . . .
C38 C 0.8654(4) 0.3157(3) 0.84947(18) 0.0240(9) Uani 1 1 d . . . . .
C39 C 0.8686(4) 0.2565(3) 0.90711(19) 0.0276(9) Uani 1 1 d . . . . .
H39 H 0.9078 0.1923 0.9122 0.033 Uiso 1 1 calc R U . . .
C40 C 0.8168(4) 0.2870(3) 0.95794(18) 0.0237(9) Uani 1 1 d . . . . .
C41 C 0.7691(4) 0.3826(3) 0.94933(18) 0.0223(9) Uani 1 1 d . . . . .
H41 H 0.7377 0.4063 0.9833 0.027 Uiso 1 1 calc R U . . .
C42 C 0.7657(3) 0.4450(3) 0.89255(17) 0.0196(8) Uani 1 1 d . . . . .
C43 C 0.7175(3) 0.5504(3) 0.88460(18) 0.0201(8) Uani 1 1 d . . . . .
H43 H 0.7722 0.5834 0.8513 0.024 Uiso 1 1 calc R U . . .
C44 C 0.5804(4) 0.5772(3) 0.86236(18) 0.0220(9) Uani 1 1 d . . . . .
C45 C 0.5426(4) 0.6650(3) 0.82294(18) 0.0259(9) Uani 1 1 d . . . . .
H45 H 0.6013 0.7093 0.8123 0.031 Uiso 1 1 calc R U . . .
C46 C 0.4200(4) 0.6884(3) 0.7990(2) 0.0311(10) Uani 1 1 d . . . . .
H46 H 0.3955 0.7486 0.7725 0.037 Uiso 1 1 calc R U . . .
C47 C 0.3344(4) 0.6250(3) 0.81349(19) 0.0300(10) Uani 1 1 d . . . . .
H47 H 0.2516 0.6406 0.7962 0.036 Uiso 1 1 calc R U . . .
C48 C 0.3687(4) 0.5386(3) 0.85319(19) 0.0294(10) Uani 1 1 d . . . . .
H48 H 0.3087 0.4952 0.8640 0.035 Uiso 1 1 calc R U . . .
C49 C 0.4910(4) 0.5147(3) 0.87755(19) 0.0256(9) Uani 1 1 d . . . . .
H49 H 0.5138 0.4549 0.9049 0.031 Uiso 1 1 calc R U . . .
C50 C 0.7375(4) 0.5881(3) 0.93931(18) 0.0256(9) Uani 1 1 d . . . . .
C51 C 0.8631(4) 0.5851(3) 0.9559(2) 0.0350(11) Uani 1 1 d . . . . .
H51 H 0.9333 0.5584 0.9341 0.042 Uiso 1 1 calc R U . . .
C52 C 0.8863(5) 0.6208(3) 1.0042(2) 0.0444(13) Uani 1 1 d . . . . .
H52 H 0.9723 0.6170 1.0160 0.053 Uiso 1 1 calc R U . . .
C53 C 0.7851(5) 0.6619(3) 1.0350(2) 0.0437(13) Uani 1 1 d . . . . .
H53 H 0.8015 0.6879 1.0672 0.052 Uiso 1 1 calc R U . . .
C54 C 0.6612(5) 0.6652(3) 1.0191(2) 0.0386(11) Uani 1 1 d . . . . .
H54 H 0.5914 0.6931 1.0405 0.046 Uiso 1 1 calc R U . . .
C55 C 0.6370(4) 0.6277(3) 0.97143(19) 0.0307(10) Uani 1 1 d . . . . .
H55 H 0.5506 0.6294 0.9610 0.037 Uiso 1 1 calc R U . . .
C56 C 0.8139(4) 0.2152(3) 1.01902(19) 0.0319(10) Uani 1 1 d . . . . .
C57 C 0.7183(6) 0.1489(4) 1.0152(2) 0.0652(17) Uani 1 1 d . . . . .
H57A H 0.7138 0.1025 1.0540 0.098 Uiso 1 1 calc R U . . .
H57B H 0.7473 0.1158 0.9835 0.098 Uiso 1 1 calc R U . . .
H57C H 0.6328 0.1860 1.0059 0.098 Uiso 1 1 calc R U . . .
C58 C 0.9465(5) 0.1562(4) 1.0333(2) 0.0514(14) Uani 1 1 d . . . . .
H58A H 1.0090 0.1980 1.0348 0.077 Uiso 1 1 calc R U . . .
H58B H 0.9735 0.1221 1.0018 0.077 Uiso 1 1 calc R U . . .
H58C H 0.9421 0.1106 1.0723 0.077 Uiso 1 1 calc R U . . .
C59 C 0.7709(6) 0.2623(4) 1.0703(2) 0.0542(15) Uani 1 1 d . . . . .
H59A H 0.8309 0.3053 1.0730 0.081 Uiso 1 1 calc R U . . .
H59B H 0.7699 0.2138 1.1083 0.081 Uiso 1 1 calc R U . . .
H59C H 0.6841 0.2982 1.0628 0.081 Uiso 1 1 calc R U . . .
C60 C 0.9281(4) 0.2749(3) 0.79753(18) 0.0266(9) Uani 1 1 d . . . . .
H60 H 0.9470 0.3304 0.7649 0.032 Uiso 1 1 calc R U . . .
C61 C 0.8415(4) 0.2243(3) 0.7698(2) 0.0358(11) Uani 1 1 d . . . . .
C62 C 0.8760(5) 0.2121(4) 0.7119(2) 0.0528(15) Uani 1 1 d . . . . .
H62 H 0.9492 0.2370 0.6917 0.063 Uiso 1 1 calc R U . . .
C63 C 0.8074(7) 0.1654(4) 0.6837(3) 0.074(2) Uani 1 1 d . . . . .
H63 H 0.8317 0.1588 0.6441 0.088 Uiso 1 1 calc R U . . .
C64 C 0.7021(7) 0.1277(4) 0.7132(4) 0.081(2) Uani 1 1 d . . . . .
H64 H 0.6543 0.0946 0.6940 0.097 Uiso 1 1 calc R U . . .
C65 C 0.6658(6) 0.1379(4) 0.7705(3) 0.0665(18) Uani 1 1 d . . . . .
H65 H 0.5934 0.1118 0.7905 0.080 Uiso 1 1 calc R U . . .
C66 C 0.7360(5) 0.1868(3) 0.7991(2) 0.0452(13) Uani 1 1 d . . . . .
H66 H 0.7110 0.1940 0.8385 0.054 Uiso 1 1 calc R U . . .
C67 C 1.0588(4) 0.2136(3) 0.81462(18) 0.0262(9) Uani 1 1 d . . . . .
C68 C 1.0797(5) 0.1165(3) 0.8233(2) 0.0432(12) Uani 1 1 d . . . . .
H68 H 1.0108 0.0851 0.8180 0.052 Uiso 1 1 calc R U . . .
C69 C 1.1986(6) 0.0640(4) 0.8394(3) 0.0592(16) Uani 1 1 d . . . . .
H69 H 1.2110 -0.0028 0.8449 0.071 Uiso 1 1 calc R U . . .
C70 C 1.2989(5) 0.1081(4) 0.8474(3) 0.0555(15) Uani 1 1 d . . . . .
H70 H 1.3805 0.0719 0.8591 0.067 Uiso 1 1 calc R U . . .
C71 C 1.2812(5) 0.2043(4) 0.8386(2) 0.0504(14) Uani 1 1 d . . . . .
H71 H 1.3508 0.2351 0.8436 0.061 Uiso 1 1 calc R U . . .
C72 C 1.1624(4) 0.2569(3) 0.8224(2) 0.0369(11) Uani 1 1 d . . . . .
H72 H 1.1511 0.3238 0.8164 0.044 Uiso 1 1 calc R U . . .
C73A C 0.6907(7) 0.8894(7) 0.9082(5) 0.080(3) Uani 0.888(6) 1 d D . P A 1
H73A H 0.7304 0.8235 0.9262 0.096 Uiso 0.888(6) 1 calc R U P A 1
H73B H 0.7572 0.9213 0.8822 0.096 Uiso 0.888(6) 1 calc R U P A 1
Cl4A Cl 0.6470(3) 0.9447(2) 0.96381(16) 0.1592(18) Uani 0.888(6) 1 d D . P A 1
Cl5A Cl 0.5624(2) 0.88684(19) 0.86280(14) 0.0786(7) Uani 0.888(6) 1 d D . P A 1
C73B C 0.731(3) 0.878(4) 0.894(6) 0.080(3) Uani 0.112(6) 1 d D . P A 2
H73C H 0.7613 0.8240 0.9281 0.096 Uiso 0.112(6) 1 calc R U P A 2
H73D H 0.7763 0.8681 0.8565 0.096 Uiso 0.112(6) 1 calc R U P A 2
Cl4B Cl 0.748(2) 0.9822(13) 0.9073(12) 0.133(12) Uani 0.112(6) 1 d D . P A 2
Cl5B Cl 0.561(2) 0.8930(18) 0.8876(12) 0.0786(7) Uani 0.112(6) 1 d D . P A 2
C77A C 1.0036(17) 0.8108(12) 0.785(3) 0.098(9) Uani 0.539(18) 1 d D . P B 1
H77A H 1.0818 0.7870 0.8088 0.118 Uiso 0.539(18) 1 calc R U P B 1
H77B H 1.0209 0.7929 0.7455 0.118 Uiso 0.539(18) 1 calc R U P B 1
Cl6A Cl 0.8802(15) 0.7589(5) 0.8209(8) 0.132(4) Uani 0.539(18) 1 d D . P B 1
Cl7A Cl 0.9739(17) 0.9294(8) 0.7716(6) 0.158(4) Uani 0.539(18) 1 d D . P B 1
C77B C 0.9934(18) 0.7885(13) 0.800(4) 0.098(9) Uani 0.461(18) 1 d D . P B 2
H77C H 1.0485 0.7571 0.7719 0.118 Uiso 0.461(18) 1 calc R U P B 2
H77D H 1.0215 0.7554 0.8414 0.118 Uiso 0.461(18) 1 calc R U P B 2
Cl6B Cl 0.8407(4) 0.7718(4) 0.7941(3) 0.0514(16) Uani 0.461(18) 1 d D . P B 2
Cl7B Cl 1.0233(8) 0.9008(7) 0.7867(4) 0.087(3) Uani 0.461(18) 1 d D . P B 2


#==============================================================================

# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.094(3) . ?
Sn1 N2 2.107(3) . ?
Sn1 Cl1 2.3531(10) . ?
Sn1 Cl3 2.3874(11) . ?
Sn1 Cl2 2.4028(11) . ?
Sn1 Bi1 3.2631(4) . ?
Bi1 N1 2.106(3) . ?
Bi1 N2 2.108(3) . ?
Bi1 C8 2.861(4) . ?
N1 C37 1.425(5) . ?
N2 C1 1.426(5) . ?
C1 C6 1.409(5) . ?
C1 C2 1.421(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.534(5) . ?
C3 C4 1.395(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(5) . ?
C4 C20 1.525(6) . ?
C5 C6 1.377(5) . ?
C5 H5 0.9500 . ?
C6 C24 1.530(5) . ?
C7 C14 1.524(5) . ?
C7 C8 1.527(5) . ?
C7 H7 1.0000 . ?
C8 C13 1.397(5) . ?
C8 C9 1.406(5) . ?
C9 C10 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.386(5) . ?
C14 C19 1.388(5) . ?
C15 C16 1.388(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.518(6) . ?
C20 C23 1.519(6) . ?
C20 C22 1.533(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.527(6) . ?
C24 C31 1.540(6) . ?
C24 H24 1.0000 . ?
C25 C26 1.377(6) . ?
C25 C30 1.379(6) . ?
C26 C27 1.390(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.360(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.379(7) . ?
C31 C32 1.386(6) . ?
C32 C33 1.391(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.404(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.406(5) . ?
C37 C38 1.407(5) . ?
C38 C39 1.390(6) . ?
C38 C60 1.528(5) . ?
C39 C40 1.398(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(5) . ?
C40 C56 1.533(6) . ?
C41 C42 1.394(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.524(5) . ?
C43 C44 1.518(5) . ?
C43 C50 1.530(5) . ?
C43 H43 1.0000 . ?
C44 C49 1.392(5) . ?
C44 C45 1.396(5) . ?
C45 C46 1.391(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(5) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C55 1.382(6) . ?
C50 C51 1.389(5) . ?
C51 C52 1.390(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.366(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C59 1.517(6) . ?
C56 C58 1.527(6) . ?
C56 C57 1.533(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.524(6) . ?
C60 C67 1.532(5) . ?
C60 H60 1.0000 . ?
C61 C66 1.381(7) . ?
C61 C62 1.399(6) . ?
C62 C63 1.364(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.378(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.403(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.380(6) . ?
C67 C72 1.393(6) . ?
C68 C69 1.379(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.372(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.366(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.379(6) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73A Cl4A 1.678(8) . ?
C73A Cl5A 1.768(8) . ?
C73A H73A 0.9900 . ?
C73A H73B 0.9900 . ?
C73B Cl4B 1.68(2) . ?
C73B Cl5B 1.77(2) . ?
C73B H73C 0.9900 . ?
C73B H73D 0.9900 . ?
C77A Cl7A 1.680(13) . ?
C77A Cl6A 1.68(2) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C77B Cl6B 1.68(3) . ?
C77B Cl7B 1.687(14) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 78.41(12) . . ?
N1 Sn1 Cl1 107.32(9) . . ?
N2 Sn1 Cl1 106.84(9) . . ?
N1 Sn1 Cl3 158.73(9) . . ?
N2 Sn1 Cl3 94.53(9) . . ?
Cl1 Sn1 Cl3 93.91(4) . . ?
N1 Sn1 Cl2 88.42(9) . . ?
N2 Sn1 Cl2 149.78(9) . . ?
Cl1 Sn1 Cl2 103.01(4) . . ?
Cl3 Sn1 Cl2 88.01(4) . . ?
N1 Sn1 Bi1 39.16(8) . . ?
N2 Sn1 Bi1 39.29(9) . . ?
Cl1 Sn1 Bi1 113.72(3) . . ?
Cl3 Sn1 Bi1 130.10(3) . . ?
Cl2 Sn1 Bi1 121.81(3) . . ?
N1 Bi1 N2 78.10(12) . . ?
N1 Bi1 C8 109.15(11) . . ?
N2 Bi1 C8 79.93(11) . . ?
N1 Bi1 Sn1 38.88(9) . . ?
N2 Bi1 Sn1 39.27(8) . . ?
C8 Bi1 Sn1 97.06(8) . . ?
C37 N1 Sn1 130.1(2) . . ?
C37 N1 Bi1 125.9(2) . . ?
Sn1 N1 Bi1 101.96(13) . . ?
C1 N2 Sn1 126.7(2) . . ?
C1 N2 Bi1 125.4(2) . . ?
Sn1 N2 Bi1 101.44(13) . . ?
C6 C1 C2 118.3(4) . . ?
C6 C1 N2 120.4(3) . . ?
C2 C1 N2 121.3(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 C7 120.4(3) . . ?
C1 C2 C7 119.7(3) . . ?
C2 C3 C4 122.8(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 116.0(4) . . ?
C5 C4 C20 119.7(3) . . ?
C3 C4 C20 124.3(3) . . ?
C6 C5 C4 123.9(4) . . ?
C6 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C24 119.3(3) . . ?
C1 C6 C24 121.2(4) . . ?
C14 C7 C8 112.2(3) . . ?
C14 C7 C2 114.0(3) . . ?
C8 C7 C2 111.0(3) . . ?
C14 C7 H7 106.3 . . ?
C8 C7 H7 106.3 . . ?
C2 C7 H7 106.3 . . ?
C13 C8 C9 117.8(4) . . ?
C13 C8 C7 119.5(3) . . ?
C9 C8 C7 122.7(4) . . ?
C13 C8 Bi1 79.0(2) . . ?
C9 C8 Bi1 89.1(2) . . ?
C7 C8 Bi1 101.3(2) . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 120.8(4) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C19 118.5(4) . . ?
C15 C14 C7 122.3(4) . . ?
C19 C14 C7 119.2(3) . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C14 121.2(4) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C21 C20 C23 108.0(4) . . ?
C21 C20 C4 111.8(3) . . ?
C23 C20 C4 110.0(4) . . ?
C21 C20 C22 108.7(4) . . ?
C23 C20 C22 108.8(4) . . ?
C4 C20 C22 109.5(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C6 112.0(3) . . ?
C25 C24 C31 110.2(3) . . ?
C6 C24 C31 111.5(3) . . ?
C25 C24 H24 107.7 . . ?
C6 C24 H24 107.7 . . ?
C31 C24 H24 107.7 . . ?
C26 C25 C30 117.1(4) . . ?
C26 C25 C24 120.1(4) . . ?
C30 C25 C24 122.8(4) . . ?
C25 C26 C27 121.5(5) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 120.4(5) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 118.9(5) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 121.4(5) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C36 C31 C32 117.3(5) . . ?
C36 C31 C24 123.4(4) . . ?
C32 C31 C24 119.1(4) . . ?
C31 C32 C33 122.2(5) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C34 C33 C32 119.3(5) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 120.1(6) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.1(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 121.0(5) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C42 C37 C38 118.8(4) . . ?
C42 C37 N1 121.3(3) . . ?
C38 C37 N1 119.9(3) . . ?
C39 C38 C37 119.1(4) . . ?
C39 C38 C60 118.2(4) . . ?
C37 C38 C60 122.7(4) . . ?
C38 C39 C40 122.9(4) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 H39 118.5 . . ?
C41 C40 C39 116.7(4) . . ?
C41 C40 C56 123.7(4) . . ?
C39 C40 C56 119.6(4) . . ?
C40 C41 C42 122.3(4) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C41 C42 C37 119.7(3) . . ?
C41 C42 C43 121.3(3) . . ?
C37 C42 C43 119.0(3) . . ?
C44 C43 C42 111.7(3) . . ?
C44 C43 C50 113.2(3) . . ?
C42 C43 C50 114.1(3) . . ?
C44 C43 H43 105.7 . . ?
C42 C43 H43 105.7 . . ?
C50 C43 H43 105.7 . . ?
C49 C44 C45 117.9(4) . . ?
C49 C44 C43 122.1(4) . . ?
C45 C44 C43 120.0(3) . . ?
C46 C45 C44 120.9(4) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.8(4) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C49 120.2(4) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C44 C49 C48 120.9(4) . . ?
C44 C49 H49 119.6 . . ?
C48 C49 H49 119.6 . . ?
C55 C50 C51 118.8(4) . . ?
C55 C50 C43 123.1(4) . . ?
C51 C50 C43 118.0(4) . . ?
C50 C51 C52 120.2(4) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.1(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C50 C55 C54 120.6(4) . . ?
C50 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C59 C56 C58 108.3(4) . . ?
C59 C56 C57 108.7(4) . . ?
C58 C56 C57 108.7(4) . . ?
C59 C56 C40 112.3(4) . . ?
C58 C56 C40 111.0(4) . . ?
C57 C56 C40 107.8(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C38 114.7(3) . . ?
C61 C60 C67 111.9(3) . . ?
C38 C60 C67 111.8(3) . . ?
C61 C60 H60 105.9 . . ?
C38 C60 H60 105.9 . . ?
C67 C60 H60 105.9 . . ?
C66 C61 C62 118.7(5) . . ?
C66 C61 C60 124.3(4) . . ?
C62 C61 C60 116.9(5) . . ?
C63 C62 C61 121.7(6) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C62 C63 C64 119.4(6) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C65 C64 C63 120.4(5) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 120.0(6) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 119.8(5) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C68 C67 C72 117.6(4) . . ?
C68 C67 C60 123.3(4) . . ?
C72 C67 C60 119.1(4) . . ?
C69 C68 C67 121.3(5) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C70 C69 C68 120.1(5) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C71 C70 C69 119.8(5) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 120.2(5) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C67 121.0(4) . . ?
C71 C72 H72 119.5 . . ?
C67 C72 H72 119.5 . . ?
Cl4A C73A Cl5A 114.2(5) . . ?
Cl4A C73A H73A 108.7 . . ?
Cl5A C73A H73A 108.7 . . ?
Cl4A C73A H73B 108.7 . . ?
Cl5A C73A H73B 108.7 . . ?
H73A C73A H73B 107.6 . . ?
Cl4B C73B Cl5B 100.6(18) . . ?
Cl4B C73B H73C 111.7 . . ?
Cl5B C73B H73C 111.7 . . ?
Cl4B C73B H73D 111.7 . . ?
Cl5B C73B H73D 111.7 . . ?
H73C C73B H73D 109.4 . . ?
Cl7A C77A Cl6A 112.7(14) . . ?
Cl7A C77A H77A 109.1 . . ?
Cl6A C77A H77A 109.1 . . ?
Cl7A C77A H77B 109.1 . . ?
Cl6A C77A H77B 109.1 . . ?
H77A C77A H77B 107.8 . . ?
Cl6B C77B Cl7B 117.9(16) . . ?
Cl6B C77B H77C 107.8 . . ?
Cl7B C77B H77C 107.8 . . ?
Cl6B C77B H77D 107.8 . . ?
Cl7B C77B H77D 107.8 . . ?
H77C C77B H77D 107.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 N2 C1 C6 -97.6(4) . . . . ?
Bi1 N2 C1 C6 115.8(3) . . . . ?
Sn1 N2 C1 C2 82.7(4) . . . . ?
Bi1 N2 C1 C2 -63.9(4) . . . . ?
C6 C1 C2 C3 1.9(5) . . . . ?
N2 C1 C2 C3 -178.4(3) . . . . ?
C6 C1 C2 C7 -173.8(3) . . . . ?
N2 C1 C2 C7 5.9(5) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C7 C2 C3 C4 176.7(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C2 C3 C4 C20 178.5(4) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C20 C4 C5 C6 179.5(4) . . . . ?
C4 C5 C6 C1 2.9(6) . . . . ?
C4 C5 C6 C24 -171.1(4) . . . . ?
C2 C1 C6 C5 -3.8(6) . . . . ?
N2 C1 C6 C5 176.5(3) . . . . ?
C2 C1 C6 C24 170.1(3) . . . . ?
N2 C1 C6 C24 -9.6(6) . . . . ?
C3 C2 C7 C14 22.2(5) . . . . ?
C1 C2 C7 C14 -162.2(3) . . . . ?
C3 C2 C7 C8 -105.7(4) . . . . ?
C1 C2 C7 C8 69.9(4) . . . . ?
C14 C7 C8 C13 78.0(4) . . . . ?
C2 C7 C8 C13 -153.1(3) . . . . ?
C14 C7 C8 C9 -102.1(4) . . . . ?
C2 C7 C8 C9 26.7(5) . . . . ?
C14 C7 C8 Bi1 161.6(2) . . . . ?
C2 C7 C8 Bi1 -69.5(3) . . . . ?
C13 C8 C9 C10 2.7(6) . . . . ?
C7 C8 C9 C10 -177.2(3) . . . . ?
Bi1 C8 C9 C10 -74.3(4) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
C9 C8 C13 C12 -3.1(6) . . . . ?
C7 C8 C13 C12 176.8(3) . . . . ?
Bi1 C8 C13 C12 79.9(3) . . . . ?
C11 C12 C13 C8 1.4(6) . . . . ?
C8 C7 C14 C15 13.6(5) . . . . ?
C2 C7 C14 C15 -113.7(4) . . . . ?
C8 C7 C14 C19 -165.3(4) . . . . ?
C2 C7 C14 C19 67.4(5) . . . . ?
C19 C14 C15 C16 1.0(6) . . . . ?
C7 C14 C15 C16 -177.8(4) . . . . ?
C14 C15 C16 C17 -1.2(6) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C17 C18 C19 C14 -1.1(6) . . . . ?
C15 C14 C19 C18 0.1(6) . . . . ?
C7 C14 C19 C18 179.0(4) . . . . ?
C5 C4 C20 C21 179.9(4) . . . . ?
C3 C4 C20 C21 -0.6(6) . . . . ?
C5 C4 C20 C23 -60.1(5) . . . . ?
C3 C4 C20 C23 119.4(4) . . . . ?
C5 C4 C20 C22 59.4(5) . . . . ?
C3 C4 C20 C22 -121.0(4) . . . . ?
C5 C6 C24 C25 -34.5(5) . . . . ?
C1 C6 C24 C25 151.7(4) . . . . ?
C5 C6 C24 C31 89.5(5) . . . . ?
C1 C6 C24 C31 -84.3(5) . . . . ?
C6 C24 C25 C26 -88.4(5) . . . . ?
C31 C24 C25 C26 146.9(4) . . . . ?
C6 C24 C25 C30 89.6(5) . . . . ?
C31 C24 C25 C30 -35.2(5) . . . . ?
C30 C25 C26 C27 -1.2(7) . . . . ?
C24 C25 C26 C27 176.9(5) . . . . ?
C25 C26 C27 C28 0.1(9) . . . . ?
C26 C27 C28 C29 0.3(8) . . . . ?
C27 C28 C29 C30 0.4(8) . . . . ?
C26 C25 C30 C29 1.8(7) . . . . ?
C24 C25 C30 C29 -176.2(4) . . . . ?
C28 C29 C30 C25 -1.5(7) . . . . ?
C25 C24 C31 C36 113.8(5) . . . . ?
C6 C24 C31 C36 -11.2(6) . . . . ?
C25 C24 C31 C32 -60.8(5) . . . . ?
C6 C24 C31 C32 174.2(4) . . . . ?
C36 C31 C32 C33 -2.1(7) . . . . ?
C24 C31 C32 C33 172.9(4) . . . . ?
C31 C32 C33 C34 0.6(8) . . . . ?
C32 C33 C34 C35 1.6(8) . . . . ?
C33 C34 C35 C36 -2.2(9) . . . . ?
C32 C31 C36 C35 1.4(7) . . . . ?
C24 C31 C36 C35 -173.3(5) . . . . ?
C34 C35 C36 C31 0.7(9) . . . . ?
Sn1 N1 C37 C42 97.7(4) . . . . ?
Bi1 N1 C37 C42 -63.3(4) . . . . ?
Sn1 N1 C37 C38 -82.1(4) . . . . ?
Bi1 N1 C37 C38 116.9(3) . . . . ?
C42 C37 C38 C39 5.3(5) . . . . ?
N1 C37 C38 C39 -174.8(3) . . . . ?
C42 C37 C38 C60 -172.9(3) . . . . ?
N1 C37 C38 C60 7.0(5) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C60 C38 C39 C40 178.5(4) . . . . ?
C38 C39 C40 C41 -4.7(6) . . . . ?
C38 C39 C40 C56 174.7(4) . . . . ?
C39 C40 C41 C42 3.5(6) . . . . ?
C56 C40 C41 C42 -175.8(4) . . . . ?
C40 C41 C42 C37 1.9(6) . . . . ?
C40 C41 C42 C43 -177.7(3) . . . . ?
C38 C37 C42 C41 -6.4(5) . . . . ?
N1 C37 C42 C41 173.8(3) . . . . ?
C38 C37 C42 C43 173.2(3) . . . . ?
N1 C37 C42 C43 -6.6(5) . . . . ?
C41 C42 C43 C44 -101.4(4) . . . . ?
C37 C42 C43 C44 79.0(4) . . . . ?
C41 C42 C43 C50 28.5(5) . . . . ?
C37 C42 C43 C50 -151.1(3) . . . . ?
C42 C43 C44 C49 31.4(5) . . . . ?
C50 C43 C44 C49 -99.0(4) . . . . ?
C42 C43 C44 C45 -145.2(4) . . . . ?
C50 C43 C44 C45 84.4(5) . . . . ?
C49 C44 C45 C46 -0.9(6) . . . . ?
C43 C44 C45 C46 175.9(4) . . . . ?
C44 C45 C46 C47 -0.5(6) . . . . ?
C45 C46 C47 C48 1.7(6) . . . . ?
C46 C47 C48 C49 -1.4(6) . . . . ?
C45 C44 C49 C48 1.2(6) . . . . ?
C43 C44 C49 C48 -175.5(4) . . . . ?
C47 C48 C49 C44 0.0(6) . . . . ?
C44 C43 C50 C55 10.7(6) . . . . ?
C42 C43 C50 C55 -118.6(4) . . . . ?
C44 C43 C50 C51 -167.0(4) . . . . ?
C42 C43 C50 C51 63.8(5) . . . . ?
C55 C50 C51 C52 0.4(7) . . . . ?
C43 C50 C51 C52 178.2(4) . . . . ?
C50 C51 C52 C53 -1.8(7) . . . . ?
C51 C52 C53 C54 1.8(8) . . . . ?
C52 C53 C54 C55 -0.4(8) . . . . ?
C51 C50 C55 C54 0.9(7) . . . . ?
C43 C50 C55 C54 -176.7(4) . . . . ?
C53 C54 C55 C50 -0.9(7) . . . . ?
C41 C40 C56 C59 -8.2(6) . . . . ?
C39 C40 C56 C59 172.5(4) . . . . ?
C41 C40 C56 C58 -129.6(4) . . . . ?
C39 C40 C56 C58 51.0(5) . . . . ?
C41 C40 C56 C57 111.5(5) . . . . ?
C39 C40 C56 C57 -67.8(5) . . . . ?
C39 C38 C60 C61 85.3(5) . . . . ?
C37 C38 C60 C61 -96.5(4) . . . . ?
C39 C38 C60 C67 -43.4(5) . . . . ?
C37 C38 C60 C67 134.8(4) . . . . ?
C38 C60 C61 C66 -22.6(6) . . . . ?
C67 C60 C61 C66 106.1(5) . . . . ?
C38 C60 C61 C62 160.5(4) . . . . ?
C67 C60 C61 C62 -70.9(5) . . . . ?
C66 C61 C62 C63 0.9(7) . . . . ?
C60 C61 C62 C63 178.1(5) . . . . ?
C61 C62 C63 C64 -1.1(9) . . . . ?
C62 C63 C64 C65 0.6(10) . . . . ?
C63 C64 C65 C66 0.0(9) . . . . ?
C62 C61 C66 C65 -0.2(7) . . . . ?
C60 C61 C66 C65 -177.2(4) . . . . ?
C64 C65 C66 C61 -0.2(8) . . . . ?
C61 C60 C67 C68 -20.5(6) . . . . ?
C38 C60 C67 C68 109.7(5) . . . . ?
C61 C60 C67 C72 159.9(4) . . . . ?
C38 C60 C67 C72 -69.9(5) . . . . ?
C72 C67 C68 C69 0.4(7) . . . . ?
C60 C67 C68 C69 -179.2(5) . . . . ?
C67 C68 C69 C70 0.3(9) . . . . ?
C68 C69 C70 C71 -0.9(9) . . . . ?
C69 C70 C71 C72 0.8(9) . . . . ?
C70 C71 C72 C67 -0.1(8) . . . . ?
C68 C67 C72 C71 -0.6(7) . . . . ?
C60 C67 C72 C71 179.0(4) . . . . ?

_refine_diff_density_max         1.363
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.145

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_ch088_4C6H5F_[Cl3SnBi(NtBuAr)2]
_database_code_depnum_ccdc_archive 'CCDC 1403998'
_audit_update_record             
;
2015-05-31 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H66 Bi Cl3 N2 Sn, 2(C6 H5 F)'
_chemical_formula_sum            'C84 H76 Bi Cl3 F2 N2 Sn'
_chemical_formula_weight         1585.48

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'
Cl Cl 0.1484 0.1585 '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'
Bi Bi -4.1077 10.2566 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   21.3654(9)
_cell_length_b                   31.1166(11)
_cell_length_c                   10.7124(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7121.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2771
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      19.89

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             3184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.982
_shelx_estimated_absorpt_T_min   0.601
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa-II CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48842
_diffrn_reflns_av_unetI/netI     0.2014
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.011
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.939
_reflns_number_total             16347
_reflns_number_gt                9163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_max     0.800
_reflns_Friedel_fraction_full    0.872

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a 
 riding model, with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). 
 
 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 > 2σ(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     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2634 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.011(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16347
_refine_ls_number_parameters     755
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Bi1 Bi 0.23979(2) 0.43095(2) 0.48108(5) 0.02181(12) Uani 1 1 d . . . . .
Sn2 Sn 0.22479(4) 0.43702(3) 0.78345(8) 0.0211(2) Uani 1 1 d . . . . .
Cl1 Cl 0.2615(3) 0.49620(12) 0.9037(4) 0.0601(15) Uani 1 1 d . . . . .
Cl2 Cl 0.2824(2) 0.39151(12) 0.9251(3) 0.0391(11) Uani 1 1 d . . . . .
Cl3 Cl 0.12381(19) 0.43035(13) 0.8674(3) 0.0353(9) Uani 1 1 d . . . . .
N1 N 0.2399(5) 0.3913(3) 0.6433(10) 0.022(3) Uani 1 1 d . . . . .
N2 N 0.2118(5) 0.4736(3) 0.6197(11) 0.020(3) Uani 1 1 d . . . . .
C1 C 0.2638(7) 0.3486(4) 0.6563(10) 0.024(3) Uani 1 1 d . . . . .
C2 C 0.3262(7) 0.3380(4) 0.6424(13) 0.020(3) Uani 1 1 d . . . . .
C3 C 0.3465(7) 0.2955(4) 0.6512(12) 0.025(4) Uani 1 1 d . . . . .
H3 H 0.3892 0.2889 0.6354 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3052(8) 0.2627(4) 0.6829(13) 0.034(4) Uani 1 1 d . . . . .
C5 C 0.2432(7) 0.2733(4) 0.7077(12) 0.028(4) Uani 1 1 d . . . . .
H5 H 0.2149 0.2515 0.7336 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2216(7) 0.3162(4) 0.6948(11) 0.021(3) Uani 1 1 d . . . . .
C7 C 0.3728(7) 0.3728(4) 0.6067(12) 0.026(2) Uani 1 1 d . . . . .
H7 H 0.3629 0.3982 0.6607 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3639(6) 0.3881(4) 0.4705(15) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.3807(7) 0.4298(4) 0.4371(12) 0.030(4) Uani 1 1 d . . . . .
H9 H 0.3987 0.4482 0.4982 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3720(8) 0.4447(5) 0.3189(15) 0.038(4) Uani 1 1 d . . . . .
H10 H 0.3844 0.4732 0.2982 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3452(7) 0.4187(5) 0.2290(14) 0.036(4) Uani 1 1 d . . . . .
H11 H 0.3381 0.4294 0.1472 0.044 Uiso 1 1 calc R U . . .
C42 C 0.1967(7) 0.5509(4) 0.6134(13) 0.019(3) Uani 1 1 d . . . . .
C12 C 0.3288(8) 0.3766(5) 0.2600(13) 0.036(4) Uani 1 1 d . . . . .
H12 H 0.3117 0.3581 0.1983 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3376(7) 0.3618(4) 0.3811(14) 0.027(4) Uani 1 1 d . . . . .
H13 H 0.3254 0.3334 0.4024 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4406(7) 0.3612(4) 0.6340(17) 0.030(4) Uani 1 1 d . . . . .
C15 C 0.4798(8) 0.3463(6) 0.5436(18) 0.056(6) Uani 1 1 d . . . . .
H15 H 0.4659 0.3444 0.4595 0.067 Uiso 1 1 calc R U . . .
C16 C 0.5415(10) 0.3335(7) 0.576(2) 0.070(7) Uani 1 1 d . . . . .
H16 H 0.5685 0.3211 0.5153 0.085 Uiso 1 1 calc R U . . .
C17 C 0.5621(10) 0.3394(7) 0.699(3) 0.074(7) Uani 1 1 d . . . . .
H17 H 0.6035 0.3320 0.7235 0.088 Uiso 1 1 calc R U . . .
C18 C 0.5230(10) 0.3552(6) 0.778(2) 0.061(6) Uani 1 1 d . . . . .
H18 H 0.5376 0.3596 0.8605 0.073 Uiso 1 1 calc R U . . .
C19 C 0.4626(9) 0.3663(5) 0.7533(16) 0.047(5) Uani 1 1 d . . . . .
H19 H 0.4363 0.3773 0.8174 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3281(9) 0.2159(4) 0.6938(15) 0.039(5) Uani 1 1 d . . . . .
C21 C 0.3336(11) 0.1981(6) 0.5577(18) 0.086(8) Uani 1 1 d . . . . .
H21A H 0.3591 0.1720 0.5578 0.128 Uiso 1 1 calc R U . . .
H21B H 0.3534 0.2198 0.5043 0.128 Uiso 1 1 calc R U . . .
H21C H 0.2917 0.1915 0.5255 0.128 Uiso 1 1 calc R U . . .
C22 C 0.3965(8) 0.2136(5) 0.7454(17) 0.055(5) Uani 1 1 d . . . . .
H22A H 0.3992 0.2300 0.8233 0.083 Uiso 1 1 calc R U . . .
H22B H 0.4254 0.2259 0.6839 0.083 Uiso 1 1 calc R U . . .
H22C H 0.4078 0.1836 0.7614 0.083 Uiso 1 1 calc R U . . .
C23 C 0.2868(10) 0.1881(6) 0.774(2) 0.099(9) Uani 1 1 d . . . . .
H23A H 0.2714 0.2050 0.8450 0.149 Uiso 1 1 calc R U . . .
H23B H 0.3109 0.1635 0.8051 0.149 Uiso 1 1 calc R U . . .
H23C H 0.2513 0.1778 0.7247 0.149 Uiso 1 1 calc R U . . .
C24 C 0.1526(7) 0.3243(4) 0.7175(12) 0.023(3) Uani 1 1 d . . . . .
H24 H 0.1485 0.3556 0.7365 0.027 Uiso 1 1 calc R U . . .
C25 C 0.1115(8) 0.3159(4) 0.6038(14) 0.033(4) Uani 1 1 d . . . . .
C26 C 0.0513(7) 0.3342(5) 0.5996(14) 0.032(4) Uani 1 1 d . . . . .
H26 H 0.0381 0.3516 0.6676 0.038 Uiso 1 1 calc R U . . .
C27 C 0.0110(8) 0.3280(6) 0.5020(17) 0.048(5) Uani 1 1 d . . . . .
H27 H -0.0286 0.3418 0.5006 0.058 Uiso 1 1 calc R U . . .
C28 C 0.0286(10) 0.3020(6) 0.4080(16) 0.050(5) Uani 1 1 d . . . . .
H28 H -0.0002 0.2955 0.3431 0.060 Uiso 1 1 calc R U . . .
C29 C 0.0866(10) 0.2849(6) 0.4049(15) 0.049(5) Uani 1 1 d . . . . .
H29 H 0.0990 0.2687 0.3339 0.059 Uiso 1 1 calc R U . . .
C30 C 0.1296(9) 0.2905(5) 0.5039(14) 0.044(5) Uani 1 1 d . . . . .
H30 H 0.1696 0.2772 0.5021 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1263(7) 0.3002(5) 0.8323(12) 0.024(4) Uani 1 1 d . . . . .
C32 C 0.1513(8) 0.3110(5) 0.9494(12) 0.036(4) Uani 1 1 d . . . . .
H32 H 0.1839 0.3316 0.9565 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1275(9) 0.2909(5) 1.0536(14) 0.044(5) Uani 1 1 d . . . . .
H33 H 0.1437 0.2986 1.1331 0.052 Uiso 1 1 calc R U . . .
C34 C 0.0811(8) 0.2603(5) 1.0477(14) 0.033(4) Uani 1 1 d . . . . .
H34 H 0.0659 0.2467 1.1211 0.040 Uiso 1 1 calc R U . . .
C35 C 0.0575(9) 0.2499(5) 0.9317(15) 0.046(5) Uani 1 1 d . . . . .
H35 H 0.0248 0.2294 0.9248 0.055 Uiso 1 1 calc R U . . .
C36 C 0.0815(8) 0.2693(5) 0.8250(14) 0.034(4) Uani 1 1 d . . . . .
H36 H 0.0663 0.2607 0.7454 0.040 Uiso 1 1 calc R U . . .
C37 C 0.1722(7) 0.5103(4) 0.6042(10) 0.019(3) Uani 1 1 d . . . . .
C38 C 0.1090(7) 0.5056(4) 0.5750(11) 0.024(3) Uani 1 1 d . . . . .
C39 C 0.0712(7) 0.5405(4) 0.5651(12) 0.021(3) Uani 1 1 d . . . . .
H39 H 0.0285 0.5361 0.5436 0.026 Uiso 1 1 calc R U . . .
C40 C 0.0920(7) 0.5825(4) 0.5849(12) 0.019(2) Uani 1 1 d . . . . .
C41 C 0.1544(7) 0.5867(4) 0.6072(12) 0.024(4) Uani 1 1 d . . . . .
H41 H 0.1709 0.6147 0.6192 0.029 Uiso 1 1 calc R U . . .
C43 C 0.0834(6) 0.4606(4) 0.5371(11) 0.014(3) Uani 1 1 d . . . . .
H43 H 0.0996 0.4398 0.6006 0.017 Uiso 1 1 calc R U . . .
C44 C 0.1123(7) 0.4476(5) 0.4119(13) 0.022(3) Uani 1 1 d . . . . .
C45 C 0.1305(7) 0.4754(4) 0.3187(12) 0.025(4) Uani 1 1 d . . . . .
H45 H 0.1236 0.5052 0.3313 0.030 Uiso 1 1 calc R U . . .
C46 C 0.1579(8) 0.4628(5) 0.2094(13) 0.036(4) Uani 1 1 d . . . . .
H46 H 0.1698 0.4836 0.1490 0.043 Uiso 1 1 calc R U . . .
C47 C 0.1682(7) 0.4194(5) 0.1872(13) 0.033(4) Uani 1 1 d . . . . .
H47 H 0.1870 0.4102 0.1114 0.040 Uiso 1 1 calc R U . . .
C48 C 0.1509(7) 0.3898(5) 0.2765(14) 0.033(4) Uani 1 1 d . . . . .
H48 H 0.1588 0.3601 0.2629 0.040 Uiso 1 1 calc R U . . .
C49 C 0.1216(7) 0.4033(5) 0.3878(13) 0.029(4) Uani 1 1 d . . . . .
H49 H 0.1081 0.3826 0.4470 0.035 Uiso 1 1 calc R U . . .
C50 C 0.0132(7) 0.4557(4) 0.5355(13) 0.020(3) Uani 1 1 d . . . . .
C51 C -0.0182(7) 0.4406(4) 0.6381(17) 0.029(4) Uani 1 1 d . . . . .
H51 H 0.0044 0.4360 0.7134 0.035 Uiso 1 1 calc R U . . .
C52 C -0.0813(7) 0.4318(5) 0.6355(17) 0.034(3) Uani 1 1 d . . . . .
H52 H -0.1012 0.4206 0.7076 0.040 Uiso 1 1 calc R U . . .
C53 C -0.1147(8) 0.4391(4) 0.5320(15) 0.033(4) Uani 1 1 d . . . . .
H53 H -0.1583 0.4333 0.5312 0.040 Uiso 1 1 calc R U . . .
C54 C -0.0857(8) 0.4550(5) 0.4264(14) 0.031(4) Uani 1 1 d . . . . .
H54 H -0.1094 0.4609 0.3534 0.037 Uiso 1 1 calc R U . . .
C55 C -0.0220(7) 0.4622(4) 0.4281(13) 0.027(4) Uani 1 1 d . . . . .
H55 H -0.0018 0.4717 0.3541 0.033 Uiso 1 1 calc R U . . .
C56 C 0.0488(7) 0.6212(4) 0.5757(12) 0.019(2) Uani 1 1 d . . . . .
C57 C 0.0246(8) 0.6247(4) 0.4415(12) 0.040(5) Uani 1 1 d . . . . .
H57A H -0.0047 0.6011 0.4250 0.060 Uiso 1 1 calc R U . . .
H57B H 0.0599 0.6228 0.3833 0.060 Uiso 1 1 calc R U . . .
H57C H 0.0032 0.6522 0.4303 0.060 Uiso 1 1 calc R U . . .
C58 C -0.0070(8) 0.6154(4) 0.6629(15) 0.045(5) Uani 1 1 d . . . . .
H58A H -0.0345 0.5928 0.6301 0.067 Uiso 1 1 calc R U . . .
H58B H -0.0304 0.6424 0.6685 0.067 Uiso 1 1 calc R U . . .
H58C H 0.0079 0.6072 0.7460 0.067 Uiso 1 1 calc R U . . .
C59 C 0.0805(7) 0.6635(4) 0.6115(16) 0.041(4) Uani 1 1 d . . . . .
H59A H 0.0495 0.6867 0.6108 0.062 Uiso 1 1 calc R U . . .
H59B H 0.1137 0.6700 0.5513 0.062 Uiso 1 1 calc R U . . .
H59C H 0.0986 0.6609 0.6952 0.062 Uiso 1 1 calc R U . . .
C60 C 0.2665(8) 0.5596(4) 0.6166(17) 0.023(3) Uani 1 1 d . . . . .
H60 H 0.2862 0.5358 0.6657 0.027 Uiso 1 1 calc R U . . .
C61 C 0.2851(7) 0.6014(5) 0.6790(18) 0.047(5) Uani 1 1 d . . . . .
C62 C 0.2808(10) 0.6034(6) 0.8094(19) 0.063(6) Uani 1 1 d . . . . .
H62 H 0.2656 0.5796 0.8561 0.075 Uiso 1 1 calc R U . . .
C63 C 0.2998(10) 0.6423(7) 0.870(2) 0.075(7) Uani 1 1 d . . . . .
H63 H 0.3001 0.6436 0.9588 0.090 Uiso 1 1 calc R U . . .
C64 C 0.3174(12) 0.6770(7) 0.804(3) 0.097(10) Uani 1 1 d . . . . .
H64 H 0.3287 0.7029 0.8449 0.116 Uiso 1 1 calc R U . . .
C65 C 0.3188(13) 0.6746(7) 0.682(3) 0.097(10) Uani 1 1 d . . . . .
H65 H 0.3304 0.6995 0.6360 0.116 Uiso 1 1 calc R U . . .
C66 C 0.3042(8) 0.6376(5) 0.617(2) 0.067(6) Uani 1 1 d . . . . .
H66 H 0.3075 0.6372 0.5283 0.081 Uiso 1 1 calc R U . . .
C67 C 0.2930(7) 0.5568(4) 0.483(2) 0.038(4) Uani 1 1 d . . . . .
C68 C 0.2559(9) 0.5609(7) 0.3794(19) 0.061(6) Uani 1 1 d . . . . .
H68 H 0.2118 0.5637 0.3880 0.073 Uiso 1 1 calc R U . . .
C69 C 0.2843(9) 0.5609(7) 0.2566(18) 0.072(6) Uani 1 1 d . . . . .
H69 H 0.2593 0.5626 0.1833 0.086 Uiso 1 1 calc R U . . .
C70 C 0.3470(11) 0.5585(5) 0.2493(18) 0.055(6) Uani 1 1 d . . . . .
H70 H 0.3664 0.5598 0.1696 0.066 Uiso 1 1 calc R U . . .
C71 C 0.3825(10) 0.5543(6) 0.349(2) 0.055(6) Uani 1 1 d . . . . .
H71 H 0.4266 0.5521 0.3393 0.066 Uiso 1 1 calc R U . . .
C72 C 0.3570(8) 0.5532(4) 0.465(2) 0.046(4) Uani 1 1 d . . . . .
H72 H 0.3836 0.5499 0.5350 0.055 Uiso 1 1 calc R U . . .
F1 F 0.4789(8) 0.3020(5) 0.2168(13) 0.148(6) Uiso 1 1 d D . . . .
C73 C 0.4249(5) 0.2896(4) 0.1729(12) 0.071(7) Uiso 1 1 d DG . . . .
C74 C 0.3873(6) 0.2654(4) 0.2519(9) 0.070(6) Uiso 1 1 d DG . . . .
H74 H 0.4024 0.2570 0.3317 0.083 Uiso 1 1 calc R U . . .
C75 C 0.3276(6) 0.2533(3) 0.2141(11) 0.071(6) Uiso 1 1 d DG . . . .
H75 H 0.3019 0.2367 0.2680 0.085 Uiso 1 1 calc R U . . .
C76 C 0.3056(5) 0.2654(4) 0.0972(12) 0.078(7) Uiso 1 1 d DG . . . .
H76 H 0.2648 0.2572 0.0714 0.093 Uiso 1 1 calc R U . . .
C77 C 0.3432(6) 0.2897(4) 0.0183(9) 0.083(7) Uiso 1 1 d DG . . . .
H77 H 0.3281 0.2980 -0.0616 0.099 Uiso 1 1 calc R U . . .
C78 C 0.4028(6) 0.3018(4) 0.0561(11) 0.080(7) Uiso 1 1 d DG . . . .
H78 H 0.4285 0.3184 0.0021 0.096 Uiso 1 1 calc R U . . .
F2A F 0.515(2) 0.6025(10) 0.577(3) 0.22(2) Uiso 0.55(3) 1 d D . P A 1
C79A C 0.4987(17) 0.5695(7) 0.644(3) 0.109(16) Uiso 0.55(3) 1 d DG . P A 1
C80A C 0.4582(17) 0.5757(7) 0.744(3) 0.076(13) Uiso 0.55(3) 1 d DG . P A 1
H80A H 0.4492 0.6039 0.7725 0.091 Uiso 0.55(3) 1 calc R U P A 1
C81A C 0.4307(16) 0.5405(10) 0.802(3) 0.063(12) Uiso 0.55(3) 1 d DG . P A 1
H81A H 0.4030 0.5447 0.8706 0.075 Uiso 0.55(3) 1 calc R U P A 1
C82A C 0.4439(19) 0.4991(8) 0.761(4) 0.13(2) Uiso 0.55(3) 1 d DG . P A 1
H82A H 0.4251 0.4751 0.8005 0.155 Uiso 0.55(3) 1 calc R U P A 1
C83A C 0.4844(19) 0.4930(6) 0.661(4) 0.114(18) Uiso 0.55(3) 1 d DG . P A 1
H83A H 0.4934 0.4647 0.6324 0.137 Uiso 0.55(3) 1 calc R U P A 1
C84A C 0.5119(16) 0.5282(9) 0.603(3) 0.078(13) Uiso 0.55(3) 1 d DG . P A 1
H84A H 0.5396 0.5240 0.5343 0.094 Uiso 0.55(3) 1 calc R U P A 1
F2B F 0.5470(17) 0.5646(12) 0.520(3) 0.17(2) Uiso 0.45(3) 1 d D . P A 2
C79B C 0.5097(18) 0.5515(8) 0.607(3) 0.072(16) Uiso 0.45(3) 1 d DG . P A 2
C80B C 0.4819(19) 0.5815(6) 0.686(3) 0.058(14) Uiso 0.45(3) 1 d DG . P A 2
H80B H 0.4891 0.6113 0.6731 0.070 Uiso 0.45(3) 1 calc R U P A 2
C81B C 0.444(2) 0.5679(11) 0.783(3) 0.077(16) Uiso 0.45(3) 1 d DG . P A 2
H81B H 0.4247 0.5884 0.8368 0.092 Uiso 0.45(3) 1 calc R U P A 2
C82B C 0.433(2) 0.5243(12) 0.802(3) 0.12(3) Uiso 0.45(3) 1 d DG . P A 2
H82B H 0.4071 0.5150 0.8683 0.149 Uiso 0.45(3) 1 calc R U P A 2
C83B C 0.461(2) 0.4943(8) 0.723(4) 0.058(14) Uiso 0.45(3) 1 d DG . P A 2
H83B H 0.4539 0.4645 0.7360 0.069 Uiso 0.45(3) 1 calc R U P A 2
C84B C 0.4993(17) 0.5079(7) 0.626(3) 0.045(11) Uiso 0.45(3) 1 d DG . P A 2
H84B H 0.5182 0.4874 0.5723 0.054 Uiso 0.45(3) 1 calc R U P A 2


#==============================================================================

# MOLECULAR GEOMETRY

_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
Bi1 N2 2.080(11) . ?
Bi1 N1 2.131(11) . ?
Bi1 C49 2.848(14) . ?
Bi1 C44 2.870(15) . ?
Bi1 Sn2 3.2604(11) . ?
Sn2 N1 2.093(10) . ?
Sn2 N2 2.110(11) . ?
Sn2 Cl3 2.347(4) . ?
Sn2 Cl1 2.380(4) . ?
Sn2 Cl2 2.413(4) . ?
N1 C1 1.431(15) . ?
N2 C37 1.430(15) . ?
C1 C2 1.380(18) . ?
C1 C6 1.414(18) . ?
C2 C3 1.396(16) . ?
C2 C7 1.520(18) . ?
C3 C4 1.392(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.39(2) . ?
C4 C20 1.543(19) . ?
C5 C6 1.420(17) . ?
C5 H5 0.9500 . ?
C6 C24 1.515(19) . ?
C7 C14 1.522(19) . ?
C7 C8 1.55(2) . ?
C7 H7 1.0000 . ?
C8 C13 1.380(19) . ?
C8 C9 1.393(17) . ?
C9 C10 1.361(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.38(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(19) . ?
C11 H11 0.9500 . ?
C42 C37 1.371(16) . ?
C42 C41 1.436(17) . ?
C42 C60 1.516(18) . ?
C12 C13 1.389(19) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.36(2) . ?
C14 C19 1.37(2) . ?
C15 C16 1.42(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.40(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.28(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.36(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C23 1.50(2) . ?
C20 C21 1.56(2) . ?
C20 C22 1.56(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.52(2) . ?
C24 C31 1.545(18) . ?
C24 H24 1.0000 . ?
C25 C30 1.386(19) . ?
C25 C26 1.41(2) . ?
C26 C27 1.37(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.35(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.35(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.41(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.36(2) . ?
C31 C32 1.404(18) . ?
C32 C33 1.378(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.38(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.38(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.395(19) . ?
C38 C39 1.356(18) . ?
C38 C43 1.556(17) . ?
C39 C40 1.397(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.362(19) . ?
C40 C56 1.520(18) . ?
C41 H41 0.9500 . ?
C43 C50 1.508(19) . ?
C43 C44 1.531(17) . ?
C43 H43 1.0000 . ?
C44 C45 1.376(17) . ?
C44 C49 1.416(18) . ?
C45 C46 1.365(18) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(19) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(18) . ?
C47 H47 0.9500 . ?
C48 C49 1.411(19) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.371(19) . ?
C50 C55 1.390(17) . ?
C51 C52 1.376(18) . ?
C51 H51 0.9500 . ?
C52 C53 1.34(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.38(2) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C58 1.526(19) . ?
C56 C59 1.529(17) . ?
C56 C57 1.532(18) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.52(2) . ?
C60 C67 1.54(3) . ?
C60 H60 1.0000 . ?
C61 C66 1.37(2) . ?
C61 C62 1.40(2) . ?
C62 C63 1.43(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.35(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.31(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.38(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.37(2) . ?
C67 C72 1.38(2) . ?
C68 C69 1.45(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.35(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.31(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.36(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
F1 C73 1.304(15) . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 H76 0.9500 . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
F2A C79A 1.300(17) . ?
C79A C80A 1.3900 . ?
C79A C84A 1.3900 . ?
C80A C81A 1.3900 . ?
C80A H80A 0.9500 . ?
C81A C82A 1.3900 . ?
C81A H81A 0.9500 . ?
C82A C83A 1.3900 . ?
C82A H82A 0.9500 . ?
C83A C84A 1.3900 . ?
C83A H83A 0.9500 . ?
C84A H84A 0.9500 . ?
F2B C79B 1.297(17) . ?
C79B C80B 1.3900 . ?
C79B C84B 1.3900 . ?
C80B C81B 1.3900 . ?
C80B H80B 0.9500 . ?
C81B C82B 1.3900 . ?
C81B H81B 0.9500 . ?
C82B C83B 1.3900 . ?
C82B H82B 0.9500 . ?
C83B C84B 1.3900 . ?
C83B H83B 0.9500 . ?
C84B H84B 0.9500 . ?

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
N2 Bi1 N1 77.7(4) . . ?
N2 Bi1 C49 100.8(4) . . ?
N1 Bi1 C49 96.5(4) . . ?
N2 Bi1 C44 78.2(4) . . ?
N1 Bi1 C44 108.4(4) . . ?
C49 Bi1 C44 28.7(4) . . ?
N2 Bi1 Sn2 39.2(3) . . ?
N1 Bi1 Sn2 39.0(3) . . ?
C49 Bi1 Sn2 106.2(3) . . ?
C44 Bi1 Sn2 98.8(3) . . ?
N1 Sn2 N2 77.9(4) . . ?
N1 Sn2 Cl3 110.9(3) . . ?
N2 Sn2 Cl3 104.2(3) . . ?
N1 Sn2 Cl1 149.7(3) . . ?
N2 Sn2 Cl1 94.4(3) . . ?
Cl3 Sn2 Cl1 99.41(17) . . ?
N1 Sn2 Cl2 88.5(3) . . ?
N2 Sn2 Cl2 155.1(3) . . ?
Cl3 Sn2 Cl2 100.13(14) . . ?
Cl1 Sn2 Cl2 86.88(14) . . ?
N1 Sn2 Bi1 39.9(3) . . ?
N2 Sn2 Bi1 38.6(3) . . ?
Cl3 Sn2 Bi1 117.78(10) . . ?
Cl1 Sn2 Bi1 123.39(11) . . ?
Cl2 Sn2 Bi1 122.74(9) . . ?
C1 N1 Sn2 128.1(8) . . ?
C1 N1 Bi1 128.1(8) . . ?
Sn2 N1 Bi1 101.1(4) . . ?
C37 N2 Bi1 126.6(9) . . ?
C37 N2 Sn2 127.3(9) . . ?
Bi1 N2 Sn2 102.2(4) . . ?
C2 C1 C6 118.5(12) . . ?
C2 C1 N1 123.8(12) . . ?
C6 C1 N1 117.6(13) . . ?
C1 C2 C3 121.3(13) . . ?
C1 C2 C7 119.3(12) . . ?
C3 C2 C7 119.2(13) . . ?
C4 C3 C2 120.9(14) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 118.5(13) . . ?
C5 C4 C20 120.8(14) . . ?
C3 C4 C20 120.7(15) . . ?
C4 C5 C6 120.9(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.4(13) . . ?
C1 C6 C24 123.4(12) . . ?
C5 C6 C24 117.1(12) . . ?
C2 C7 C14 113.9(12) . . ?
C2 C7 C8 112.1(12) . . ?
C14 C7 C8 111.8(12) . . ?
C2 C7 H7 106.1 . . ?
C14 C7 H7 106.1 . . ?
C8 C7 H7 106.1 . . ?
C13 C8 C9 118.7(14) . . ?
C13 C8 C7 121.5(12) . . ?
C9 C8 C7 119.8(13) . . ?
C10 C9 C8 121.4(15) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.3(15) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.2(14) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C37 C42 C41 118.1(13) . . ?
C37 C42 C60 122.8(12) . . ?
C41 C42 C60 118.8(11) . . ?
C13 C12 C11 120.0(14) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C8 C13 C12 120.4(14) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C19 119.4(16) . . ?
C15 C14 C7 122.0(16) . . ?
C19 C14 C7 118.6(15) . . ?
C14 C15 C16 119.5(18) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 119(2) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C18 C17 C16 118(2) . . ?
C18 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C17 C18 C19 126(2) . . ?
C17 C18 H18 117.0 . . ?
C19 C18 H18 117.0 . . ?
C18 C19 C14 118.4(18) . . ?
C18 C19 H19 120.8 . . ?
C14 C19 H19 120.8 . . ?
C23 C20 C4 113.5(15) . . ?
C23 C20 C21 112.1(17) . . ?
C4 C20 C21 106.7(12) . . ?
C23 C20 C22 108.7(14) . . ?
C4 C20 C22 111.4(13) . . ?
C21 C20 C22 104.2(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C24 C25 113.9(12) . . ?
C6 C24 C31 113.7(11) . . ?
C25 C24 C31 110.2(11) . . ?
C6 C24 H24 106.2 . . ?
C25 C24 H24 106.2 . . ?
C31 C24 H24 106.2 . . ?
C30 C25 C26 117.4(15) . . ?
C30 C25 C24 123.7(15) . . ?
C26 C25 C24 118.9(13) . . ?
C27 C26 C25 122.9(15) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28 C27 C26 118.8(17) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 120.7(17) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 122.1(17) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C25 C30 C29 118.0(17) . . ?
C25 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C36 C31 C32 119.2(14) . . ?
C36 C31 C24 123.5(13) . . ?
C32 C31 C24 117.2(13) . . ?
C33 C32 C31 118.4(15) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C34 C33 C32 122.9(16) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C34 C35 117.9(15) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
C34 C35 C36 120.2(15) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.3(14) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C42 C37 C38 118.8(13) . . ?
C42 C37 N2 120.1(13) . . ?
C38 C37 N2 121.0(12) . . ?
C39 C38 C37 120.7(13) . . ?
C39 C38 C43 119.4(13) . . ?
C37 C38 C43 119.5(12) . . ?
C38 C39 C40 123.2(14) . . ?
C38 C39 H39 118.4 . . ?
C40 C39 H39 118.4 . . ?
C41 C40 C39 115.3(12) . . ?
C41 C40 C56 121.9(12) . . ?
C39 C40 C56 122.7(13) . . ?
C40 C41 C42 123.4(12) . . ?
C40 C41 H41 118.3 . . ?
C42 C41 H41 118.3 . . ?
C50 C43 C44 111.4(10) . . ?
C50 C43 C38 116.2(11) . . ?
C44 C43 C38 109.0(11) . . ?
C50 C43 H43 106.6 . . ?
C44 C43 H43 106.6 . . ?
C38 C43 H43 106.6 . . ?
C45 C44 C49 116.0(13) . . ?
C45 C44 C43 125.7(12) . . ?
C49 C44 C43 118.3(13) . . ?
C45 C44 Bi1 91.8(9) . . ?
C49 C44 Bi1 74.8(9) . . ?
C43 C44 Bi1 101.8(8) . . ?
C46 C45 C44 124.3(13) . . ?
C46 C45 H45 117.8 . . ?
C44 C45 H45 117.8 . . ?
C45 C46 C47 119.5(14) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C48 C47 C46 119.2(13) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 120.4(13) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C44 120.4(14) . . ?
C48 C49 Bi1 89.6(9) . . ?
C44 C49 Bi1 76.5(8) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
Bi1 C49 H49 104.0 . . ?
C51 C50 C55 116.6(14) . . ?
C51 C50 C43 120.8(13) . . ?
C55 C50 C43 122.3(12) . . ?
C50 C51 C52 122.1(17) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C53 C52 C51 120.4(17) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.0(15) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 119.3(14) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C50 121.4(13) . . ?
C54 C55 H55 119.3 . . ?
C50 C55 H55 119.3 . . ?
C40 C56 C58 109.9(11) . . ?
C40 C56 C59 113.5(12) . . ?
C58 C56 C59 107.2(12) . . ?
C40 C56 C57 108.7(11) . . ?
C58 C56 C57 108.6(13) . . ?
C59 C56 C57 108.9(12) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C42 C60 C61 114.9(12) . . ?
C42 C60 C67 109.4(14) . . ?
C61 C60 C67 111.2(13) . . ?
C42 C60 H60 107.0 . . ?
C61 C60 H60 107.0 . . ?
C67 C60 H60 107.0 . . ?
C66 C61 C62 118.0(18) . . ?
C66 C61 C60 124.6(19) . . ?
C62 C61 C60 117.3(16) . . ?
C61 C62 C63 118.1(19) . . ?
C61 C62 H62 121.0 . . ?
C63 C62 H62 121.0 . . ?
C64 C63 C62 121(2) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C65 C64 C63 119(3) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 123(2) . . ?
C64 C65 H65 118.5 . . ?
C66 C65 H65 118.5 . . ?
C61 C66 C65 120(2) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C68 C67 C72 117(2) . . ?
C68 C67 C60 122.3(15) . . ?
C72 C67 C60 120.1(19) . . ?
C67 C68 C69 119.6(19) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C70 C69 C68 118.0(19) . . ?
C70 C69 H69 121.0 . . ?
C68 C69 H69 121.0 . . ?
C71 C70 C69 122.3(18) . . ?
C71 C70 H70 118.9 . . ?
C69 C70 H70 118.9 . . ?
C70 C71 C72 120.9(19) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C67 122(2) . . ?
C71 C72 H72 119.1 . . ?
C67 C72 H72 119.1 . . ?
F1 C73 C74 116.9(10) . . ?
F1 C73 C78 123.0(10) . . ?
C74 C73 C78 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
F2A C79A C80A 119.0(7) . . ?
F2A C79A C84A 119.9(7) . . ?
C80A C79A C84A 120.0 . . ?
C81A C80A C79A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C82A C81A C80A 120.0 . . ?
C82A C81A H81A 120.0 . . ?
C80A C81A H81A 120.0 . . ?
C83A C82A C81A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C81A C82A H82A 120.0 . . ?
C82A C83A C84A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C83A C84A C79A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C79A C84A H84A 120.0 . . ?
F2B C79B C80B 119.4(14) . . ?
F2B C79B C84B 120.6(14) . . ?
C80B C79B C84B 120.0 . . ?
C81B C80B C79B 120.0 . . ?
C81B C80B H80B 120.0 . . ?
C79B C80B H80B 120.0 . . ?
C80B C81B C82B 120.0 . . ?
C80B C81B H81B 120.0 . . ?
C82B C81B H81B 120.0 . . ?
C83B C82B C81B 120.0 . . ?
C83B C82B H82B 120.0 . . ?
C81B C82B H82B 120.0 . . ?
C82B C83B C84B 120.0 . . ?
C82B C83B H83B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
C83B C84B C79B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C79B C84B H84B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn2 N1 C1 C2 -94.0(14) . . . . ?
Bi1 N1 C1 C2 63.5(17) . . . . ?
Sn2 N1 C1 C6 81.0(14) . . . . ?
Bi1 N1 C1 C6 -121.5(11) . . . . ?
C6 C1 C2 C3 8(2) . . . . ?
N1 C1 C2 C3 -177.4(12) . . . . ?
C6 C1 C2 C7 -177.2(12) . . . . ?
N1 C1 C2 C7 -2(2) . . . . ?
C1 C2 C3 C4 -5(2) . . . . ?
C7 C2 C3 C4 -179.6(12) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C2 C3 C4 C20 -179.4(13) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C20 C4 C5 C6 -178.5(12) . . . . ?
C2 C1 C6 C5 -5.4(18) . . . . ?
N1 C1 C6 C5 179.4(11) . . . . ?
C2 C1 C6 C24 177.9(12) . . . . ?
N1 C1 C6 C24 2.6(18) . . . . ?
C4 C5 C6 C1 0.0(19) . . . . ?
C4 C5 C6 C24 177.0(12) . . . . ?
C1 C2 C7 C14 161.6(13) . . . . ?
C3 C2 C7 C14 -23.2(19) . . . . ?
C1 C2 C7 C8 -70.2(16) . . . . ?
C3 C2 C7 C8 105.1(15) . . . . ?
C2 C7 C8 C13 -25.8(18) . . . . ?
C14 C7 C8 C13 103.5(15) . . . . ?
C2 C7 C8 C9 152.1(13) . . . . ?
C14 C7 C8 C9 -78.5(15) . . . . ?
C13 C8 C9 C10 0(2) . . . . ?
C7 C8 C9 C10 -178.2(14) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C9 C8 C13 C12 1(2) . . . . ?
C7 C8 C13 C12 178.6(13) . . . . ?
C11 C12 C13 C8 -2(2) . . . . ?
C2 C7 C14 C15 99.1(17) . . . . ?
C8 C7 C14 C15 -29.2(19) . . . . ?
C2 C7 C14 C19 -81.3(16) . . . . ?
C8 C7 C14 C19 150.4(13) . . . . ?
C19 C14 C15 C16 4(3) . . . . ?
C7 C14 C15 C16 -176.2(15) . . . . ?
C14 C15 C16 C17 -4(3) . . . . ?
C15 C16 C17 C18 2(3) . . . . ?
C16 C17 C18 C19 1(3) . . . . ?
C17 C18 C19 C14 -1(3) . . . . ?
C15 C14 C19 C18 -1(2) . . . . ?
C7 C14 C19 C18 179.0(14) . . . . ?
C5 C4 C20 C23 -21(2) . . . . ?
C3 C4 C20 C23 157.5(17) . . . . ?
C5 C4 C20 C21 103.1(18) . . . . ?
C3 C4 C20 C21 -79(2) . . . . ?
C5 C4 C20 C22 -143.9(15) . . . . ?
C3 C4 C20 C22 34(2) . . . . ?
C1 C6 C24 C25 92.4(15) . . . . ?
C5 C6 C24 C25 -84.4(14) . . . . ?
C1 C6 C24 C31 -140.3(12) . . . . ?
C5 C6 C24 C31 42.9(16) . . . . ?
C6 C24 C25 C30 20.6(19) . . . . ?
C31 C24 C25 C30 -108.5(16) . . . . ?
C6 C24 C25 C26 -160.8(13) . . . . ?
C31 C24 C25 C26 70.2(16) . . . . ?
C30 C25 C26 C27 0(2) . . . . ?
C24 C25 C26 C27 -179.2(13) . . . . ?
C25 C26 C27 C28 3(2) . . . . ?
C26 C27 C28 C29 -5(3) . . . . ?
C27 C28 C29 C30 5(3) . . . . ?
C26 C25 C30 C29 0(2) . . . . ?
C24 C25 C30 C29 179.2(13) . . . . ?
C28 C29 C30 C25 -3(3) . . . . ?
C6 C24 C31 C36 -116.2(16) . . . . ?
C25 C24 C31 C36 13(2) . . . . ?
C6 C24 C31 C32 62.8(18) . . . . ?
C25 C24 C31 C32 -168.0(14) . . . . ?
C36 C31 C32 C33 -3(2) . . . . ?
C24 C31 C32 C33 178.2(14) . . . . ?
C31 C32 C33 C34 1(3) . . . . ?
C32 C33 C34 C35 -1(3) . . . . ?
C33 C34 C35 C36 2(3) . . . . ?
C32 C31 C36 C35 4(3) . . . . ?
C24 C31 C36 C35 -177.3(15) . . . . ?
C34 C35 C36 C31 -3(3) . . . . ?
C41 C42 C37 C38 7.2(19) . . . . ?
C60 C42 C37 C38 -166.3(13) . . . . ?
C41 C42 C37 N2 -175.1(11) . . . . ?
C60 C42 C37 N2 11(2) . . . . ?
Bi1 N2 C37 C42 -109.4(12) . . . . ?
Sn2 N2 C37 C42 96.9(14) . . . . ?
Bi1 N2 C37 C38 68.2(15) . . . . ?
Sn2 N2 C37 C38 -85.5(13) . . . . ?
C42 C37 C38 C39 -4.9(19) . . . . ?
N2 C37 C38 C39 177.5(12) . . . . ?
C42 C37 C38 C43 167.4(12) . . . . ?
N2 C37 C38 C43 -10.2(17) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C43 C38 C39 C40 -173.4(12) . . . . ?
C38 C39 C40 C41 4(2) . . . . ?
C38 C39 C40 C56 -178.9(12) . . . . ?
C39 C40 C41 C42 -1.5(19) . . . . ?
C56 C40 C41 C42 -178.5(13) . . . . ?
C37 C42 C41 C40 -4(2) . . . . ?
C60 C42 C41 C40 169.6(13) . . . . ?
C39 C38 C43 C50 -21.0(17) . . . . ?
C37 C38 C43 C50 166.6(11) . . . . ?
C39 C38 C43 C44 105.7(13) . . . . ?
C37 C38 C43 C44 -66.7(14) . . . . ?
C50 C43 C44 C45 99.4(17) . . . . ?
C38 C43 C44 C45 -30.1(18) . . . . ?
C50 C43 C44 C49 -80.7(15) . . . . ?
C38 C43 C44 C49 149.8(13) . . . . ?
C50 C43 C44 Bi1 -159.6(8) . . . . ?
C38 C43 C44 Bi1 70.9(10) . . . . ?
C49 C44 C45 C46 -2(2) . . . . ?
C43 C44 C45 C46 177.9(14) . . . . ?
Bi1 C44 C45 C46 72.0(16) . . . . ?
C44 C45 C46 C47 1(3) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C47 C48 C49 C44 -3(2) . . . . ?
C47 C48 C49 Bi1 -77.1(14) . . . . ?
C45 C44 C49 C48 3(2) . . . . ?
C43 C44 C49 C48 -176.8(12) . . . . ?
Bi1 C44 C49 C48 -81.5(13) . . . . ?
C45 C44 C49 Bi1 84.5(13) . . . . ?
C43 C44 C49 Bi1 -95.4(11) . . . . ?
C44 C43 C50 C51 141.1(13) . . . . ?
C38 C43 C50 C51 -93.4(15) . . . . ?
C44 C43 C50 C55 -32.6(17) . . . . ?
C38 C43 C50 C55 93.0(15) . . . . ?
C55 C50 C51 C52 0(2) . . . . ?
C43 C50 C51 C52 -173.5(12) . . . . ?
C50 C51 C52 C53 -2(2) . . . . ?
C51 C52 C53 C54 1(2) . . . . ?
C52 C53 C54 C55 2(2) . . . . ?
C53 C54 C55 C50 -3(2) . . . . ?
C51 C50 C55 C54 2(2) . . . . ?
C43 C50 C55 C54 175.9(13) . . . . ?
C41 C40 C56 C58 -127.9(14) . . . . ?
C39 C40 C56 C58 55.3(17) . . . . ?
C41 C40 C56 C59 -8.0(18) . . . . ?
C39 C40 C56 C59 175.3(13) . . . . ?
C41 C40 C56 C57 113.4(14) . . . . ?
C39 C40 C56 C57 -63.4(17) . . . . ?
C37 C42 C60 C61 -155.7(14) . . . . ?
C41 C42 C60 C61 31(2) . . . . ?
C37 C42 C60 C67 78.5(17) . . . . ?
C41 C42 C60 C67 -95.0(14) . . . . ?
C42 C60 C61 C66 -105(2) . . . . ?
C67 C60 C61 C66 20(2) . . . . ?
C42 C60 C61 C62 74(2) . . . . ?
C67 C60 C61 C62 -161.7(16) . . . . ?
C66 C61 C62 C63 -3(3) . . . . ?
C60 C61 C62 C63 178.2(15) . . . . ?
C61 C62 C63 C64 4(3) . . . . ?
C62 C63 C64 C65 -2(4) . . . . ?
C63 C64 C65 C66 -1(5) . . . . ?
C62 C61 C66 C65 0(3) . . . . ?
C60 C61 C66 C65 178.4(19) . . . . ?
C64 C65 C66 C61 2(4) . . . . ?
C42 C60 C67 C68 20.4(16) . . . . ?
C61 C60 C67 C68 -107.4(18) . . . . ?
C42 C60 C67 C72 -164.5(11) . . . . ?
C61 C60 C67 C72 67.6(17) . . . . ?
C72 C67 C68 C69 1(3) . . . . ?
C60 C67 C68 C69 175.8(17) . . . . ?
C67 C68 C69 C70 -2(3) . . . . ?
C68 C69 C70 C71 3(3) . . . . ?
C69 C70 C71 C72 -1(3) . . . . ?
C70 C71 C72 C67 -1(3) . . . . ?
C68 C67 C72 C71 1(2) . . . . ?
C60 C67 C72 C71 -174.4(14) . . . . ?
F1 C73 C74 C75 176.1(14) . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C73 0.0 . . . . ?
F1 C73 C78 C77 -175.9(15) . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
F2A C79A C80A C81A 168(4) . . . . ?
C84A C79A C80A C81A 0.0 . . . . ?
C79A C80A C81A C82A 0.0 . . . . ?
C80A C81A C82A C83A 0.0 . . . . ?
C81A C82A C83A C84A 0.0 . . . . ?
C82A C83A C84A C79A 0.0 . . . . ?
F2A C79A C84A C83A -168(4) . . . . ?
C80A C79A C84A C83A 0.0 . . . . ?
F2B C79B C80B C81B -178(4) . . . . ?
C84B C79B C80B C81B 0.0 . . . . ?
C79B C80B C81B C82B 0.0 . . . . ?
C80B C81B C82B C83B 0.0 . . . . ?
C81B C82B C83B C84B 0.0 . . . . ?
C82B C83B C84B C79B 0.0 . . . . ?
F2B C79B C84B C83B 178(4) . . . . ?
C80B C79B C84B C83B 0.0 . . . . ?

_refine_diff_density_max         0.935
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.177

_shelxl_version_number           2013-4

