# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sanjib_sn

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H27 Cl1 N6 O3 Sn1'
_chemical_formula_sum            'C42 H27 Cl N6 O3 Sn'
_chemical_formula_weight         817.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   17.9986(12)
_cell_length_b                   12.5973(9)
_cell_length_c                   16.2495(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.845(3)
_cell_angle_gamma                90.00
_cell_volume                     3649.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8856
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.56

_exptl_crystal_description       Needle
_exptl_crystal_colour            Purple
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   Sphere
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADBS, Bruker, 2008'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            66404
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         30.15
_reflns_number_total             10701
_reflns_number_gt                6627
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 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     
'calc w=1/[σ²(Fo²)+(0.0289P)²+4.1155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10701
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5168(2) 0.8935(3) 0.2543(3) 0.0517(10) Uani 1 1 d . . .
C2 C 0.5919(2) 0.9087(4) 0.2895(3) 0.0638(12) Uani 1 1 d . . .
H2 H 0.6308 0.9302 0.2612 0.077 Uiso 1 1 calc R . .
C3 C 0.5977(2) 0.8865(3) 0.3726(3) 0.0598(11) Uani 1 1 d . . .
H3 H 0.6413 0.8906 0.4105 0.072 Uiso 1 1 calc R . .
C4 C 0.5257(2) 0.8561(3) 0.3912(3) 0.0510(9) Uani 1 1 d . . .
C5 C 0.4970(2) 0.8391(3) 0.4678(3) 0.0474(9) Uani 1 1 d . . .
C6 C 0.4202(2) 0.8399(3) 0.4759(2) 0.0467(8) Uani 1 1 d . . .
C7 C 0.3852(3) 0.8229(3) 0.5488(3) 0.0558(10) Uani 1 1 d . . .
H7 H 0.4101 0.8068 0.6013 0.067 Uiso 1 1 calc R . .
C8 C 0.3099(2) 0.8341(3) 0.5290(3) 0.0545(10) Uani 1 1 d . . .
H8 H 0.2749 0.8276 0.5659 0.065 Uiso 1 1 calc R . .
C9 C 0.2932(2) 0.8572(3) 0.4431(2) 0.0467(9) Uani 1 1 d . . .
C10 C 0.2229(2) 0.8732(3) 0.3951(2) 0.0485(9) Uani 1 1 d . . .
C11 C 0.2093(2) 0.8919(3) 0.3086(2) 0.0470(9) Uani 1 1 d . . .
C12 C 0.1391(2) 0.9071(4) 0.2563(3) 0.0582(10) Uani 1 1 d . . .
H12 H 0.0919 0.9052 0.2734 0.070 Uiso 1 1 calc R . .
C13 C 0.1534(2) 0.9245(4) 0.1779(3) 0.0578(10) Uani 1 1 d . . .
H13 H 0.1172 0.9361 0.1322 0.069 Uiso 1 1 calc R . .
C14 C 0.2321(2) 0.9225(3) 0.1758(2) 0.0498(9) Uani 1 1 d . . .
C15 C 0.2719(2) 0.9443(3) 0.1083(2) 0.0508(9) Uani 1 1 d . . .
C16 C 0.3509(2) 0.9389(3) 0.1140(2) 0.0485(9) Uani 1 1 d . . .
C17 C 0.4024(3) 0.9812(4) 0.0628(3) 0.0623(12) Uani 1 1 d . . .
H17 H 0.3895 1.0128 0.0111 0.075 Uiso 1 1 calc R . .
C18 C 0.4742(3) 0.9672(4) 0.1027(3) 0.0675(13) Uani 1 1 d . . .
H18 H 0.5181 0.9876 0.0829 0.081 Uiso 1 1 calc R . .
C19 C 0.4691(2) 0.9164(3) 0.1789(3) 0.0516(10) Uani 1 1 d . . .
C20 C 0.5540(2) 0.8256(3) 0.5421(3) 0.0518(9) Uani 1 1 d . . .
C21 C 0.5515(3) 0.8805(3) 0.6156(3) 0.0601(11) Uani 1 1 d . . .
H21 H 0.5114 0.9256 0.6204 0.072 Uiso 1 1 calc R . .
C22 C 0.6079(3) 0.8693(4) 0.6821(3) 0.0710(13) Uani 1 1 d . . .
H22 H 0.6051 0.9055 0.7314 0.085 Uiso 1 1 calc R . .
C23 C 0.6689(3) 0.8032(4) 0.6746(4) 0.0733(14) Uani 1 1 d . . .
C24 C 0.6711(3) 0.7462(4) 0.6027(4) 0.0753(14) Uani 1 1 d . . .
H24 H 0.7110 0.7007 0.5981 0.090 Uiso 1 1 calc R . .
C25 C 0.6139(3) 0.7569(3) 0.5372(3) 0.0626(11) Uani 1 1 d . . .
H25 H 0.6155 0.7175 0.4891 0.075 Uiso 1 1 calc R . .
C26 C 0.7299(4) 0.7969(5) 0.7409(5) 0.097(2) Uani 1 1 d . . .
C27 C 0.1562(2) 0.8674(3) 0.4415(3) 0.0490(9) Uani 1 1 d . . .
C28 C 0.1470(2) 0.9410(3) 0.5026(3) 0.0550(10) Uani 1 1 d . . .
C29 C 0.0880(2) 0.9292(4) 0.5492(3) 0.0669(13) Uani 1 1 d . . .
H29 H 0.0824 0.9769 0.5916 0.080 Uiso 1 1 calc R . .
C30 C 0.0374(2) 0.8458(4) 0.5321(3) 0.0673(13) Uani 1 1 d . . .
C31 C 0.0453(3) 0.7754(4) 0.4690(3) 0.0678(13) Uani 1 1 d . . .
C32 C 0.1043(2) 0.7861(4) 0.4253(3) 0.0589(11) Uani 1 1 d . . .
H32 H 0.1099 0.7376 0.3835 0.071 Uiso 1 1 calc R . .
C33 C 0.1836(4) 1.1018(5) 0.5773(5) 0.119(3) Uani 1 1 d . . .
H33A H 0.1313 1.1202 0.5712 0.178 Uiso 1 1 calc R . .
H33B H 0.2127 1.1641 0.5701 0.178 Uiso 1 1 calc R . .
H33C H 0.1985 1.0729 0.6317 0.178 Uiso 1 1 calc R . .
C34 C -0.0301(4) 0.8871(6) 0.6443(4) 0.109(2) Uani 1 1 d . . .
H34A H 0.0117 0.8743 0.6866 0.164 Uiso 1 1 calc R . .
H34B H -0.0758 0.8683 0.6649 0.164 Uiso 1 1 calc R . .
H34C H -0.0314 0.9610 0.6295 0.164 Uiso 1 1 calc R . .
C35 C -0.0099(5) 0.6450(7) 0.3747(6) 0.133(4) Uani 1 1 d . . .
H35A H -0.047(2) 0.592(3) 0.3698(6) 0.200 Uiso 1 1 calc R . .
H35B H 0.037(2) 0.6141(18) 0.3700(6) 0.200 Uiso 1 1 calc R . .
H35C H -0.0217(8) 0.696(3) 0.332(2) 0.200 Uiso 1 1 calc R . .
C36 C 0.2298(2) 0.9838(3) 0.0286(3) 0.0522(9) Uani 1 1 d . . .
C37 C 0.2399(3) 0.9383(4) -0.0467(3) 0.0601(11) Uani 1 1 d . . .
H37 H 0.2742 0.8832 -0.0475 0.072 Uiso 1 1 calc R . .
C38 C 0.2002(3) 0.9728(4) -0.1204(3) 0.0623(11) Uani 1 1 d . . .
H38 H 0.2069 0.9400 -0.1702 0.075 Uiso 1 1 calc R . .
C39 C 0.1509(2) 1.0554(4) -0.1200(3) 0.0606(11) Uani 1 1 d . . .
C40 C 0.1412(3) 1.1054(4) -0.0461(3) 0.0645(12) Uani 1 1 d . . .
H40 H 0.1083 1.1622 -0.0461 0.077 Uiso 1 1 calc R . .
C41 C 0.1814(2) 1.0696(4) 0.0280(3) 0.0594(11) Uani 1 1 d . . .
H41 H 0.1756 1.1035 0.0776 0.071 Uiso 1 1 calc R . .
C42 C 0.1053(3) 1.0871(5) -0.1963(3) 0.0750(14) Uani 1 1 d . . .
N1 N 0.47901(18) 0.8590(3) 0.3174(2) 0.0504(8) Uani 1 1 d . . .
N2 N 0.36149(17) 0.8599(3) 0.4114(2) 0.0468(7) Uani 1 1 d . . .
N3 N 0.26463(17) 0.9006(3) 0.25739(19) 0.0473(7) Uani 1 1 d . . .
N4 N 0.39429(17) 0.8976(2) 0.1822(2) 0.0470(7) Uani 1 1 d . . .
N5 N 0.7793(4) 0.7914(5) 0.7920(4) 0.130(2) Uani 1 1 d . . .
N6 N 0.0670(3) 1.1096(5) -0.2559(3) 0.1074(18) Uani 1 1 d . . .
O1 O 0.1959(2) 1.0230(3) 0.5147(3) 0.0919(12) Uani 1 1 d . . .
O2 O -0.0223(2) 0.8262(3) 0.5746(3) 0.0971(13) Uani 1 1 d . . .
O3 O -0.0069(3) 0.6958(4) 0.4538(3) 0.1173(17) Uani 1 1 d . . .
Cl1 Cl 0.34888(9) 0.65002(9) 0.27010(9) 0.0762(4) Uani 1 1 d . . .
Sn1 Sn 0.366633(14) 0.83160(2) 0.289200(16) 0.04370(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.376(5) . ?
C1 C2 1.407(6) . ?
C1 C19 1.426(6) . ?
C2 C3 1.369(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.423(6) . ?
C3 H3 0.9300 . ?
C4 N1 1.368(5) . ?
C4 C5 1.427(6) . ?
C5 C6 1.406(5) . ?
C5 C20 1.483(6) . ?
C6 N2 1.405(5) . ?
C6 C7 1.432(5) . ?
C7 C8 1.357(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.419(6) . ?
C8 H8 0.9300 . ?
C9 N2 1.396(4) . ?
C9 C10 1.408(6) . ?
C10 C11 1.412(5) . ?
C10 C27 1.503(5) . ?
C11 N3 1.387(4) . ?
C11 C12 1.436(6) . ?
C12 C13 1.352(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.422(5) . ?
C13 H13 0.9300 . ?
C14 N3 1.402(5) . ?
C14 C15 1.416(5) . ?
C15 C16 1.414(5) . ?
C15 C36 1.495(6) . ?
C16 N4 1.369(5) . ?
C16 C17 1.430(5) . ?
C17 C18 1.375(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.408(6) . ?
C18 H18 0.9300 . ?
C19 N4 1.375(5) . ?
C20 C21 1.387(6) . ?
C20 C25 1.393(6) . ?
C21 C22 1.385(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(8) . ?
C23 C26 1.431(8) . ?
C24 C25 1.382(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 N5 1.135(7) . ?
C27 C28 1.385(6) . ?
C27 C32 1.388(6) . ?
C28 O1 1.354(5) . ?
C28 C29 1.394(5) . ?
C29 C30 1.393(6) . ?
C29 H29 0.9300 . ?
C30 O2 1.377(5) . ?
C30 C31 1.378(7) . ?
C31 C32 1.362(6) . ?
C31 O3 1.373(6) . ?
C32 H32 0.9300 . ?
C33 O1 1.460(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O2 1.390(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O3 1.431(8) . ?
C35 H35A 0.9434 . ?
C35 H35B 0.9434 . ?
C35 H35C 0.9434 . ?
C36 C37 1.385(6) . ?
C36 C41 1.388(6) . ?
C37 C38 1.378(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.368(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.388(6) . ?
C39 C42 1.447(7) . ?
C40 C41 1.392(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 N6 1.146(6) . ?
N1 Sn1 2.041(3) . ?
N2 Sn1 2.033(3) . ?
N3 Sn1 2.033(3) . ?
N4 Sn1 2.049(3) . ?
Cl1 Sn1 2.3245(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 106.6(4) . . ?
N1 C1 C19 113.8(3) . . ?
C2 C1 C19 138.9(4) . . ?
C3 C2 C1 108.2(4) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
C2 C3 C4 108.4(4) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
N1 C4 C3 105.9(4) . . ?
N1 C4 C5 121.1(4) . . ?
C3 C4 C5 132.4(4) . . ?
C6 C5 C4 123.9(4) . . ?
C6 C5 C20 120.3(4) . . ?
C4 C5 C20 115.8(4) . . ?
N2 C6 C5 125.5(3) . . ?
N2 C6 C7 105.8(3) . . ?
C5 C6 C7 128.7(4) . . ?
C8 C7 C6 109.1(4) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
C7 C8 C9 109.0(4) . . ?
C7 C8 H8 125.5 . . ?
C9 C8 H8 125.5 . . ?
N2 C9 C10 124.3(3) . . ?
N2 C9 C8 106.8(3) . . ?
C10 C9 C8 129.0(3) . . ?
C9 C10 C11 126.5(3) . . ?
C9 C10 C27 115.7(3) . . ?
C11 C10 C27 117.7(4) . . ?
N3 C11 C10 124.7(3) . . ?
N3 C11 C12 106.2(3) . . ?
C10 C11 C12 129.1(3) . . ?
C13 C12 C11 108.3(4) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
C12 C13 C14 109.8(4) . . ?
C12 C13 H13 125.1 . . ?
C14 C13 H13 125.1 . . ?
N3 C14 C15 125.5(3) . . ?
N3 C14 C13 105.6(3) . . ?
C15 C14 C13 128.8(4) . . ?
C16 C15 C14 123.5(4) . . ?
C16 C15 C36 117.3(3) . . ?
C14 C15 C36 119.0(3) . . ?
N4 C16 C15 121.8(3) . . ?
N4 C16 C17 105.6(3) . . ?
C15 C16 C17 132.1(4) . . ?
C18 C17 C16 108.6(4) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
C17 C18 C19 107.6(4) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
N4 C19 C18 107.1(4) . . ?
N4 C19 C1 114.2(3) . . ?
C18 C19 C1 138.0(4) . . ?
C21 C20 C25 118.4(4) . . ?
C21 C20 C5 122.9(4) . . ?
C25 C20 C5 118.7(4) . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 119.6(5) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 C26 120.2(5) . . ?
C22 C23 C26 119.9(5) . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 121.2(5) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
N5 C26 C23 178.3(9) . . ?
C28 C27 C32 119.1(3) . . ?
C28 C27 C10 120.6(4) . . ?
C32 C27 C10 120.3(4) . . ?
O1 C28 C27 118.4(3) . . ?
O1 C28 C29 122.1(4) . . ?
C27 C28 C29 119.6(4) . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
O2 C30 C31 115.1(4) . . ?
O2 C30 C29 124.7(4) . . ?
C31 C30 C29 120.2(4) . . ?
C32 C31 O3 122.8(4) . . ?
C32 C31 C30 119.4(4) . . ?
O3 C31 C30 117.8(4) . . ?
C31 C32 C27 121.8(4) . . ?
C31 C32 H32 119.1 . . ?
C27 C32 H32 119.1 . . ?
O1 C33 H33A 109.5 . . ?
O1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C41 118.3(4) . . ?
C37 C36 C15 121.0(4) . . ?
C41 C36 C15 120.6(4) . . ?
C38 C37 C36 121.5(4) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C37 119.6(4) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.5(4) . . ?
C38 C39 C42 119.9(4) . . ?
C40 C39 C42 119.5(4) . . ?
C39 C40 C41 119.3(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C36 C41 C40 120.6(4) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
N6 C42 C39 177.3(6) . . ?
C4 N1 C1 110.8(3) . . ?
C4 N1 Sn1 131.6(3) . . ?
C1 N1 Sn1 117.5(3) . . ?
C9 N2 C6 109.4(3) . . ?
C9 N2 Sn1 121.0(3) . . ?
C6 N2 Sn1 124.5(2) . . ?
C11 N3 C14 110.0(3) . . ?
C11 N3 Sn1 120.7(3) . . ?
C14 N3 Sn1 124.8(2) . . ?
C16 N4 C19 110.8(3) . . ?
C16 N4 Sn1 131.6(2) . . ?
C19 N4 Sn1 117.1(3) . . ?
C28 O1 C33 117.5(4) . . ?
C30 O2 C34 118.7(4) . . ?
C31 O3 C35 115.4(5) . . ?
N2 Sn1 N3 90.77(12) . . ?
N2 Sn1 N1 85.81(13) . . ?
N3 Sn1 N1 144.84(13) . . ?
N2 Sn1 N4 143.76(13) . . ?
N3 Sn1 N4 85.77(12) . . ?
N1 Sn1 N4 76.93(13) . . ?
N2 Sn1 Cl1 106.23(10) . . ?
N3 Sn1 Cl1 106.48(10) . . ?
N1 Sn1 Cl1 108.07(10) . . ?
N4 Sn1 Cl1 109.34(10) . . ?

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
N1 C1 C2 C3 -1.7(5) . . . . ?
C19 C1 C2 C3 167.2(5) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 N1 1.3(5) . . . . ?
C2 C3 C4 C5 -169.9(4) . . . . ?
N1 C4 C5 C6 -9.8(6) . . . . ?
C3 C4 C5 C6 160.3(4) . . . . ?
N1 C4 C5 C20 173.3(3) . . . . ?
C3 C4 C5 C20 -16.6(6) . . . . ?
C4 C5 C6 N2 -1.8(6) . . . . ?
C20 C5 C6 N2 175.0(3) . . . . ?
C4 C5 C6 C7 179.3(4) . . . . ?
C20 C5 C6 C7 -4.0(6) . . . . ?
N2 C6 C7 C8 -1.0(5) . . . . ?
C5 C6 C7 C8 178.1(4) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
C7 C8 C9 N2 -0.2(5) . . . . ?
C7 C8 C9 C10 178.8(4) . . . . ?
N2 C9 C10 C11 1.5(6) . . . . ?
C8 C9 C10 C11 -177.2(4) . . . . ?
N2 C9 C10 C27 -179.7(4) . . . . ?
C8 C9 C10 C27 1.5(6) . . . . ?
C9 C10 C11 N3 -2.0(7) . . . . ?
C27 C10 C11 N3 179.2(4) . . . . ?
C9 C10 C11 C12 178.9(4) . . . . ?
C27 C10 C11 C12 0.2(6) . . . . ?
N3 C11 C12 C13 -0.4(5) . . . . ?
C10 C11 C12 C13 178.8(4) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C12 C13 C14 N3 1.2(5) . . . . ?
C12 C13 C14 C15 -175.1(4) . . . . ?
N3 C14 C15 C16 4.8(7) . . . . ?
C13 C14 C15 C16 -179.6(4) . . . . ?
N3 C14 C15 C36 -169.9(4) . . . . ?
C13 C14 C15 C36 5.8(7) . . . . ?
C14 C15 C16 N4 9.4(6) . . . . ?
C36 C15 C16 N4 -175.8(4) . . . . ?
C14 C15 C16 C17 -162.2(5) . . . . ?
C36 C15 C16 C17 12.5(7) . . . . ?
N4 C16 C17 C18 -1.9(5) . . . . ?
C15 C16 C17 C18 170.7(5) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C17 C18 C19 N4 1.9(5) . . . . ?
C17 C18 C19 C1 -167.6(5) . . . . ?
N1 C1 C19 N4 -1.5(5) . . . . ?
C2 C1 C19 N4 -169.8(5) . . . . ?
N1 C1 C19 C18 167.5(5) . . . . ?
C2 C1 C19 C18 -0.8(9) . . . . ?
C6 C5 C20 C21 -45.8(6) . . . . ?
C4 C5 C20 C21 131.2(4) . . . . ?
C6 C5 C20 C25 136.1(4) . . . . ?
C4 C5 C20 C25 -46.9(5) . . . . ?
C25 C20 C21 C22 1.3(7) . . . . ?
C5 C20 C21 C22 -176.8(4) . . . . ?
C20 C21 C22 C23 1.2(7) . . . . ?
C21 C22 C23 C24 -2.8(8) . . . . ?
C21 C22 C23 C26 175.7(5) . . . . ?
C22 C23 C24 C25 1.8(8) . . . . ?
C26 C23 C24 C25 -176.6(5) . . . . ?
C23 C24 C25 C20 0.8(8) . . . . ?
C21 C20 C25 C24 -2.3(7) . . . . ?
C5 C20 C25 C24 175.9(4) . . . . ?
C24 C23 C26 N5 27(25) . . . . ?
C22 C23 C26 N5 -151(25) . . . . ?
C9 C10 C27 C28 64.4(5) . . . . ?
C11 C10 C27 C28 -116.7(5) . . . . ?
C9 C10 C27 C32 -113.6(5) . . . . ?
C11 C10 C27 C32 65.2(5) . . . . ?
C32 C27 C28 O1 -176.7(4) . . . . ?
C10 C27 C28 O1 5.3(7) . . . . ?
C32 C27 C28 C29 3.0(7) . . . . ?
C10 C27 C28 C29 -175.0(4) . . . . ?
O1 C28 C29 C30 177.5(5) . . . . ?
C27 C28 C29 C30 -2.2(7) . . . . ?
C28 C29 C30 O2 179.4(5) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
O2 C30 C31 C32 -177.7(5) . . . . ?
C29 C30 C31 C32 2.0(8) . . . . ?
O2 C30 C31 O3 1.5(8) . . . . ?
C29 C30 C31 O3 -178.8(5) . . . . ?
O3 C31 C32 C27 179.7(5) . . . . ?
C30 C31 C32 C27 -1.2(8) . . . . ?
C28 C27 C32 C31 -1.4(7) . . . . ?
C10 C27 C32 C31 176.7(5) . . . . ?
C16 C15 C36 C37 53.7(6) . . . . ?
C14 C15 C36 C37 -131.3(4) . . . . ?
C16 C15 C36 C41 -124.1(4) . . . . ?
C14 C15 C36 C41 50.8(6) . . . . ?
C41 C36 C37 C38 -3.4(7) . . . . ?
C15 C36 C37 C38 178.7(4) . . . . ?
C36 C37 C38 C39 1.5(7) . . . . ?
C37 C38 C39 C40 0.7(7) . . . . ?
C37 C38 C39 C42 -175.7(4) . . . . ?
C38 C39 C40 C41 -1.0(7) . . . . ?
C42 C39 C40 C41 175.5(4) . . . . ?
C37 C36 C41 C40 3.1(7) . . . . ?
C15 C36 C41 C40 -179.0(4) . . . . ?
C39 C40 C41 C36 -1.0(7) . . . . ?
C38 C39 C42 N6 92(15) . . . . ?
C40 C39 C42 N6 -84(15) . . . . ?
C3 C4 N1 C1 -2.4(4) . . . . ?
C5 C4 N1 C1 170.0(3) . . . . ?
C3 C4 N1 Sn1 -177.7(3) . . . . ?
C5 C4 N1 Sn1 -5.3(6) . . . . ?
C2 C1 N1 C4 2.6(5) . . . . ?
C19 C1 N1 C4 -169.5(3) . . . . ?
C2 C1 N1 Sn1 178.6(3) . . . . ?
C19 C1 N1 Sn1 6.6(4) . . . . ?
C10 C9 N2 C6 -179.5(4) . . . . ?
C8 C9 N2 C6 -0.5(4) . . . . ?
C10 C9 N2 Sn1 -23.6(5) . . . . ?
C8 C9 N2 Sn1 155.3(3) . . . . ?
C5 C6 N2 C9 -178.2(4) . . . . ?
C7 C6 N2 C9 0.9(4) . . . . ?
C5 C6 N2 Sn1 27.0(5) . . . . ?
C7 C6 N2 Sn1 -153.9(3) . . . . ?
C10 C11 N3 C14 -178.1(4) . . . . ?
C12 C11 N3 C14 1.2(4) . . . . ?
C10 C11 N3 Sn1 24.5(5) . . . . ?
C12 C11 N3 Sn1 -156.2(3) . . . . ?
C15 C14 N3 C11 175.0(4) . . . . ?
C13 C14 N3 C11 -1.5(5) . . . . ?
C15 C14 N3 Sn1 -28.7(6) . . . . ?
C13 C14 N3 Sn1 154.8(3) . . . . ?
C15 C16 N4 C19 -170.4(4) . . . . ?
C17 C16 N4 C19 3.2(5) . . . . ?
C15 C16 N4 Sn1 1.6(6) . . . . ?
C17 C16 N4 Sn1 175.2(3) . . . . ?
C18 C19 N4 C16 -3.3(5) . . . . ?
C1 C19 N4 C16 169.1(3) . . . . ?
C18 C19 N4 Sn1 -176.5(3) . . . . ?
C1 C19 N4 Sn1 -4.2(4) . . . . ?
C27 C28 O1 C33 177.8(5) . . . . ?
C29 C28 O1 C33 -2.0(8) . . . . ?
C31 C30 O2 C34 173.8(6) . . . . ?
C29 C30 O2 C34 -5.9(9) . . . . ?
C32 C31 O3 C35 -18.5(9) . . . . ?
C30 C31 O3 C35 162.4(6) . . . . ?
C9 N2 Sn1 N3 33.7(3) . . . . ?
C6 N2 Sn1 N3 -174.2(3) . . . . ?
C9 N2 Sn1 N1 178.7(3) . . . . ?
C6 N2 Sn1 N1 -29.3(3) . . . . ?
C9 N2 Sn1 N4 117.6(3) . . . . ?
C6 N2 Sn1 N4 -90.4(3) . . . . ?
C9 N2 Sn1 Cl1 -73.7(3) . . . . ?
C6 N2 Sn1 Cl1 78.3(3) . . . . ?
C11 N3 Sn1 N2 -34.1(3) . . . . ?
C14 N3 Sn1 N2 172.0(3) . . . . ?
C11 N3 Sn1 N1 -117.9(3) . . . . ?
C14 N3 Sn1 N1 88.2(4) . . . . ?
C11 N3 Sn1 N4 -178.0(3) . . . . ?
C14 N3 Sn1 N4 28.1(3) . . . . ?
C11 N3 Sn1 Cl1 73.1(3) . . . . ?
C14 N3 Sn1 Cl1 -80.8(3) . . . . ?
C4 N1 Sn1 N2 20.4(4) . . . . ?
C1 N1 Sn1 N2 -154.7(3) . . . . ?
C4 N1 Sn1 N3 105.8(4) . . . . ?
C1 N1 Sn1 N3 -69.3(4) . . . . ?
C4 N1 Sn1 N4 168.3(4) . . . . ?
C1 N1 Sn1 N4 -6.7(3) . . . . ?
C4 N1 Sn1 Cl1 -85.3(4) . . . . ?
C1 N1 Sn1 Cl1 99.6(3) . . . . ?
C16 N4 Sn1 N2 -102.1(4) . . . . ?
C19 N4 Sn1 N2 69.5(3) . . . . ?
C16 N4 Sn1 N3 -16.5(4) . . . . ?
C19 N4 Sn1 N3 155.0(3) . . . . ?
C16 N4 Sn1 N1 -165.7(4) . . . . ?
C19 N4 Sn1 N1 5.9(3) . . . . ?
C16 N4 Sn1 Cl1 89.4(3) . . . . ?
C19 N4 Sn1 Cl1 -99.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        30.15
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.085
_database_code_depnum_ccdc_archive 'CCDC 988125'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_s_kar_sn_cncl_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cl N7 Sn'
_chemical_formula_sum            'C40 H20 Cl N7 Sn'
_chemical_formula_weight         752.77

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.020(5)
_cell_length_b                   13.221(5)
_cell_length_c                   15.690(5)
_cell_angle_alpha                93.566(5)
_cell_angle_beta                 109.752(5)
_cell_angle_gamma                106.513(5)
_cell_volume                     2215.0(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      29.53

_exptl_crystal_description       needle-type
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5444
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35084
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_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         3.45
_diffrn_reflns_theta_max         29.63
_reflns_number_total             12221
_reflns_number_gt                9800
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 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     
'calc w=1/[σ²(Fo²)+(0.0770P)²+0.5369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12221
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1332
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6300(2) 0.6197(2) 0.04966(18) 0.0221(5) Uani 1 1 d . . .
C2 C 0.5748(2) 0.7021(2) 0.04365(19) 0.0257(5) Uani 1 1 d . . .
H2 H 0.5268 0.7194 -0.0100 0.031 Uiso 1 1 calc R . .
C3 C 0.6059(2) 0.7518(2) 0.1326(2) 0.0267(6) Uani 1 1 d . . .
H3 H 0.5810 0.8080 0.1493 0.032 Uiso 1 1 calc R . .
C4 C 0.6826(2) 0.7022(2) 0.19461(19) 0.0237(5) Uani 1 1 d . . .
C5 C 0.7568(2) 0.7325(2) 0.28960(19) 0.0244(5) Uani 1 1 d . . .
C6 C 0.8548(2) 0.6929(2) 0.33422(18) 0.0257(5) Uani 1 1 d . . .
C7 C 0.9419(3) 0.7250(3) 0.4269(2) 0.0320(6) Uani 1 1 d . . .
H7 H 0.9407 0.7740 0.4714 0.038 Uiso 1 1 calc R . .
C8 C 1.0272(3) 0.6728(3) 0.4400(2) 0.0335(7) Uani 1 1 d . . .
H8 H 1.0936 0.6800 0.4946 0.040 Uiso 1 1 calc R . .
C9 C 0.9972(2) 0.6049(3) 0.35536(18) 0.0278(6) Uani 1 1 d . . .
C10 C 1.0590(2) 0.5362(3) 0.33534(19) 0.0271(6) Uani 1 1 d . . .
C11 C 1.0262(2) 0.4712(2) 0.24991(19) 0.0258(5) Uani 1 1 d . . .
C12 C 1.0910(3) 0.4067(2) 0.2256(2) 0.0286(6) Uani 1 1 d . . .
H12 H 1.1638 0.3975 0.2649 0.034 Uiso 1 1 calc R . .
C13 C 1.0290(3) 0.3605(2) 0.1351(2) 0.0293(6) Uani 1 1 d . . .
H13 H 1.0512 0.3132 0.1028 0.035 Uiso 1 1 calc R . .
C14 C 0.9239(2) 0.3973(2) 0.09812(18) 0.0248(5) Uani 1 1 d . . .
C15 C 0.8436(2) 0.3817(2) 0.00482(18) 0.0240(5) Uani 1 1 d . . .
C16 C 0.7513(2) 0.4319(2) -0.02584(18) 0.0236(5) Uani 1 1 d . . .
C17 C 0.6904(2) 0.4546(2) -0.11522(18) 0.0254(5) Uani 1 1 d . . .
H17 H 0.6927 0.4268 -0.1703 0.030 Uiso 1 1 calc R . .
C18 C 0.6282(2) 0.5249(2) -0.10472(18) 0.0254(5) Uani 1 1 d . . .
H18 H 0.5813 0.5531 -0.1513 0.030 Uiso 1 1 calc R . .
C19 C 0.6487(2) 0.5462(2) -0.01013(18) 0.0227(5) Uani 1 1 d . . .
C20 C 0.7327(2) 0.8135(2) 0.34416(19) 0.0278(6) Uani 1 1 d . . .
C21 C 0.6135(3) 0.7942(2) 0.3468(2) 0.0298(6) Uani 1 1 d . . .
H21 H 0.5502 0.7309 0.3139 0.036 Uiso 1 1 calc R . .
C22 C 0.5883(3) 0.8681(3) 0.3978(2) 0.0351(7) Uani 1 1 d . . .
H22 H 0.5087 0.8546 0.3990 0.042 Uiso 1 1 calc R . .
C23 C 0.6837(3) 0.9632(3) 0.4474(2) 0.0359(7) Uani 1 1 d . . .
C24 C 0.8025(3) 0.9846(3) 0.4445(2) 0.0382(7) Uani 1 1 d . . .
H24 H 0.8654 1.0484 0.4768 0.046 Uiso 1 1 calc R . .
C25 C 0.8265(3) 0.9100(3) 0.3931(2) 0.0342(7) Uani 1 1 d . . .
H25 H 0.9058 0.9243 0.3911 0.041 Uiso 1 1 calc R . .
C26 C 0.6606(3) 1.0415(3) 0.5014(3) 0.0464(9) Uani 1 1 d . . .
C27 C 1.1758(3) 0.5362(3) 0.41100(19) 0.0319(6) Uani 1 1 d . . .
C28 C 1.2774(3) 0.6258(3) 0.4447(3) 0.0466(9) Uani 1 1 d . . .
H28 H 1.2753 0.6881 0.4207 0.056 Uiso 1 1 calc R . .
C29 C 1.3859(3) 0.6249(4) 0.5156(3) 0.0520(10) Uani 1 1 d . . .
H29 H 1.4549 0.6869 0.5393 0.062 Uiso 1 1 calc R . .
C30 C 1.3900(3) 0.5344(4) 0.5493(2) 0.0439(9) Uani 1 1 d . . .
C31 C 1.2890(4) 0.4394(5) 0.5139(3) 0.0633(13) Uani 1 1 d . . .
H31 H 1.2934 0.3764 0.5360 0.076 Uiso 1 1 calc R . .
C32 C 1.1815(3) 0.4421(4) 0.4446(3) 0.0546(11) Uani 1 1 d . . .
H32 H 1.1126 0.3801 0.4203 0.065 Uiso 1 1 calc R . .
C33 C 1.5023(3) 0.5316(4) 0.6219(2) 0.0582(12) Uani 1 1 d . . .
C34 C 0.8622(2) 0.3164(2) -0.06684(19) 0.0248(5) Uani 1 1 d . . .
C35 C 0.7586(3) 0.2415(2) -0.1362(2) 0.0303(6) Uani 1 1 d . . .
H35 H 0.6789 0.2324 -0.1365 0.036 Uiso 1 1 calc R . .
C36 C 0.7733(3) 0.1803(3) -0.2047(2) 0.0350(7) Uani 1 1 d . . .
H36 H 0.7038 0.1318 -0.2510 0.042 Uiso 1 1 calc R . .
N1 N 0.69061(19) 0.62069(18) 0.14129(15) 0.0227(4) Uani 1 1 d . . .
N2 N 0.8904(2) 0.61768(19) 0.29189(15) 0.0246(5) Uani 1 1 d . . .
N3 N 0.9236(2) 0.4628(2) 0.17142(15) 0.0243(5) Uani 1 1 d . . .
N4 N 0.72016(19) 0.48672(18) 0.03436(15) 0.0230(4) Uani 1 1 d . . .
N5 N 0.6440(3) 1.1041(3) 0.5444(3) 0.0595(10) Uani 1 1 d . . .
N6 N 1.5890(3) 0.5263(5) 0.6782(2) 0.0784(15) Uani 1 1 d . . .
Cl1 Cl 0.64578(7) 0.37104(6) 0.21834(5) 0.03423(16) Uani 1 1 d . . .
Sn1 Sn 0.776020(15) 0.507293(15) 0.175253(12) 0.02319(7) Uani 1 1 d . . .
C39 C 0.9809(3) 0.3297(2) -0.0684(2) 0.0269(6) Uani 1 1 d . . .
H39 H 1.0503 0.3813 -0.0245 0.032 Uiso 1 1 calc R . .
C38 C 0.9962(3) 0.2670(2) -0.1344(2) 0.0315(6) Uani 1 1 d . . .
H38 H 1.0761 0.2744 -0.1331 0.038 Uiso 1 1 calc R . .
C37 C 0.8926(3) 0.1924(3) -0.2032(2) 0.0327(6) Uani 1 1 d . . .
C40 C 0.9114(3) 0.1282(3) -0.2715(3) 0.0419(8) Uani 1 1 d . . .
N7 N 0.9287(3) 0.0773(3) -0.3244(2) 0.0533(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.372(3) . ?
C1 C2 1.420(4) . ?
C1 C19 1.425(4) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.429(4) . ?
C3 H3 0.9300 . ?
C4 N1 1.368(3) . ?
C4 C5 1.415(4) . ?
C5 C6 1.411(4) . ?
C5 C20 1.481(4) . ?
C6 N2 1.402(4) . ?
C6 C7 1.425(4) . ?
C7 C8 1.359(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.429(4) . ?
C8 H8 0.9300 . ?
C9 N2 1.396(3) . ?
C9 C10 1.406(4) . ?
C10 C11 1.414(4) . ?
C10 C27 1.501(4) . ?
C11 N3 1.389(3) . ?
C11 C12 1.420(4) . ?
C12 C13 1.366(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.436(4) . ?
C13 H13 0.9300 . ?
C14 N3 1.397(4) . ?
C14 C15 1.418(4) . ?
C15 C16 1.415(4) . ?
C15 C34 1.490(4) . ?
C16 N4 1.365(3) . ?
C16 C17 1.440(4) . ?
C17 C18 1.383(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.415(4) . ?
C18 H18 0.9300 . ?
C19 N4 1.374(3) . ?
C20 C21 1.398(4) . ?
C20 C25 1.402(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.399(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(4) . ?
C23 C26 1.442(4) . ?
C24 C25 1.387(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 N5 1.137(4) . ?
C27 C28 1.356(5) . ?
C27 C32 1.392(5) . ?
C28 C29 1.403(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.345(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(6) . ?
C30 C33 1.454(4) . ?
C31 C32 1.391(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 N6 1.139(5) . ?
C34 C39 1.396(4) . ?
C34 C35 1.402(4) . ?
C35 C36 1.393(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.389(4) . ?
C36 H36 0.9300 . ?
N1 Sn1 2.047(2) . ?
N2 Sn1 2.048(2) . ?
N3 Sn1 2.039(2) . ?
N4 Sn1 2.057(2) . ?
Cl1 Sn1 2.3273(9) . ?
C39 C38 1.380(4) . ?
C39 H39 0.9300 . ?
C38 C37 1.396(4) . ?
C38 H38 0.9300 . ?
C37 C40 1.443(4) . ?
C40 N7 1.144(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 107.3(2) . . ?
N1 C1 C19 113.8(2) . . ?
C2 C1 C19 138.6(2) . . ?
C3 C2 C1 107.2(2) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 108.5(2) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
N1 C4 C5 121.3(2) . . ?
N1 C4 C3 106.1(2) . . ?
C5 C4 C3 131.8(3) . . ?
C6 C5 C4 123.8(2) . . ?
C6 C5 C20 118.5(2) . . ?
C4 C5 C20 117.7(2) . . ?
N2 C6 C5 125.2(2) . . ?
N2 C6 C7 106.4(2) . . ?
C5 C6 C7 128.3(3) . . ?
C8 C7 C6 109.4(3) . . ?
C8 C7 H7 125.3 . . ?
C6 C7 H7 125.3 . . ?
C7 C8 C9 108.2(2) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
N2 C9 C10 124.1(2) . . ?
N2 C9 C8 107.0(2) . . ?
C10 C9 C8 128.9(2) . . ?
C9 C10 C11 126.8(2) . . ?
C9 C10 C27 116.7(3) . . ?
C11 C10 C27 116.4(2) . . ?
N3 C11 C10 124.8(2) . . ?
N3 C11 C12 106.9(2) . . ?
C10 C11 C12 128.3(2) . . ?
C13 C12 C11 108.8(2) . . ?
C13 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
C12 C13 C14 108.4(3) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
N3 C14 C15 125.7(2) . . ?
N3 C14 C13 106.1(2) . . ?
C15 C14 C13 127.9(3) . . ?
C16 C15 C14 123.4(2) . . ?
C16 C15 C34 117.1(2) . . ?
C14 C15 C34 119.4(2) . . ?
N4 C16 C15 121.8(2) . . ?
N4 C16 C17 106.2(2) . . ?
C15 C16 C17 131.1(3) . . ?
C18 C17 C16 108.0(2) . . ?
C18 C17 H17 126.0 . . ?
C16 C17 H17 126.0 . . ?
C17 C18 C19 107.5(2) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 H18 126.3 . . ?
N4 C19 C18 107.5(2) . . ?
N4 C19 C1 114.3(2) . . ?
C18 C19 C1 137.6(2) . . ?
C21 C20 C25 118.8(3) . . ?
C21 C20 C5 119.6(3) . . ?
C25 C20 C5 121.6(2) . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 C26 118.8(3) . . ?
C22 C23 C26 120.8(3) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
N5 C26 C23 179.0(4) . . ?
C28 C27 C32 119.5(3) . . ?
C28 C27 C10 120.8(3) . . ?
C32 C27 C10 119.7(3) . . ?
C27 C28 C29 120.3(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 121.4(3) . . ?
C29 C30 C33 120.7(4) . . ?
C31 C30 C33 117.9(4) . . ?
C32 C31 C30 117.8(4) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
C27 C32 C31 120.9(4) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
N6 C33 C30 178.0(6) . . ?
C39 C34 C35 118.6(3) . . ?
C39 C34 C15 121.6(2) . . ?
C35 C34 C15 119.8(2) . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C4 N1 C1 110.8(2) . . ?
C4 N1 Sn1 131.48(18) . . ?
C1 N1 Sn1 117.68(17) . . ?
C9 N2 C6 109.0(2) . . ?
C9 N2 Sn1 122.74(19) . . ?
C6 N2 Sn1 125.05(17) . . ?
C11 N3 C14 109.7(2) . . ?
C11 N3 Sn1 122.74(19) . . ?
C14 N3 Sn1 125.77(17) . . ?
C16 N4 C19 110.7(2) . . ?
C16 N4 Sn1 131.86(18) . . ?
C19 N4 Sn1 117.06(18) . . ?
N3 Sn1 N1 142.57(9) . . ?
N3 Sn1 N2 90.44(9) . . ?
N1 Sn1 N2 84.51(9) . . ?
N3 Sn1 N4 85.12(9) . . ?
N1 Sn1 N4 76.60(9) . . ?
N2 Sn1 N4 141.71(9) . . ?
N3 Sn1 Cl1 108.81(8) . . ?
N1 Sn1 Cl1 108.13(7) . . ?
N2 Sn1 Cl1 107.00(7) . . ?
N4 Sn1 Cl1 110.43(7) . . ?
C38 C39 C34 120.6(3) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C39 C38 C37 120.5(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 C40 120.9(3) . . ?
C38 C37 C40 119.2(3) . . ?
N7 C40 C37 178.6(4) . . ?

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
N1 C1 C2 C3 1.0(3) . . . . ?
C19 C1 C2 C3 -171.9(3) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C2 C3 C4 N1 -2.8(3) . . . . ?
C2 C3 C4 C5 167.3(3) . . . . ?
N1 C4 C5 C6 8.7(4) . . . . ?
C3 C4 C5 C6 -160.1(3) . . . . ?
N1 C4 C5 C20 -173.6(3) . . . . ?
C3 C4 C5 C20 17.5(4) . . . . ?
C4 C5 C6 N2 -1.2(5) . . . . ?
C20 C5 C6 N2 -178.9(3) . . . . ?
C4 C5 C6 C7 173.8(3) . . . . ?
C20 C5 C6 C7 -3.9(5) . . . . ?
N2 C6 C7 C8 0.6(4) . . . . ?
C5 C6 C7 C8 -175.1(3) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 N2 -0.7(4) . . . . ?
C7 C8 C9 C10 179.5(3) . . . . ?
N2 C9 C10 C11 0.9(5) . . . . ?
C8 C9 C10 C11 -179.3(3) . . . . ?
N2 C9 C10 C27 177.4(3) . . . . ?
C8 C9 C10 C27 -2.8(5) . . . . ?
C9 C10 C11 N3 -1.8(5) . . . . ?
C27 C10 C11 N3 -178.4(3) . . . . ?
C9 C10 C11 C12 175.3(3) . . . . ?
C27 C10 C11 C12 -1.2(5) . . . . ?
N3 C11 C12 C13 -0.2(3) . . . . ?
C10 C11 C12 C13 -177.7(3) . . . . ?
C11 C12 C13 C14 1.7(4) . . . . ?
C12 C13 C14 N3 -2.6(3) . . . . ?
C12 C13 C14 C15 170.9(3) . . . . ?
N3 C14 C15 C16 0.0(4) . . . . ?
C13 C14 C15 C16 -172.3(3) . . . . ?
N3 C14 C15 C34 174.9(3) . . . . ?
C13 C14 C15 C34 2.6(4) . . . . ?
C14 C15 C16 N4 -10.1(4) . . . . ?
C34 C15 C16 N4 174.9(2) . . . . ?
C14 C15 C16 C17 157.5(3) . . . . ?
C34 C15 C16 C17 -17.5(4) . . . . ?
N4 C16 C17 C18 1.8(3) . . . . ?
C15 C16 C17 C18 -167.2(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C18 C19 N4 -1.4(3) . . . . ?
C17 C18 C19 C1 168.4(3) . . . . ?
N1 C1 C19 N4 2.3(3) . . . . ?
C2 C1 C19 N4 174.8(3) . . . . ?
N1 C1 C19 C18 -167.1(3) . . . . ?
C2 C1 C19 C18 5.4(6) . . . . ?
C6 C5 C20 C21 -124.5(3) . . . . ?
C4 C5 C20 C21 57.7(4) . . . . ?
C6 C5 C20 C25 55.9(4) . . . . ?
C4 C5 C20 C25 -121.9(3) . . . . ?
C25 C20 C21 C22 -0.9(5) . . . . ?
C5 C20 C21 C22 179.5(3) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C21 C22 C23 C26 -179.7(4) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C26 C23 C24 C25 179.8(4) . . . . ?
C23 C24 C25 C20 0.0(5) . . . . ?
C21 C20 C25 C24 1.0(5) . . . . ?
C5 C20 C25 C24 -179.4(3) . . . . ?
C24 C23 C26 N5 -1(31) . . . . ?
C22 C23 C26 N5 180(100) . . . . ?
C9 C10 C27 C28 -63.3(4) . . . . ?
C11 C10 C27 C28 113.6(4) . . . . ?
C9 C10 C27 C32 119.2(4) . . . . ?
C11 C10 C27 C32 -64.0(4) . . . . ?
C32 C27 C28 C29 -2.7(6) . . . . ?
C10 C27 C28 C29 179.8(3) . . . . ?
C27 C28 C29 C30 1.2(6) . . . . ?
C28 C29 C30 C31 1.4(6) . . . . ?
C28 C29 C30 C33 179.1(4) . . . . ?
C29 C30 C31 C32 -2.3(6) . . . . ?
C33 C30 C31 C32 179.9(4) . . . . ?
C28 C27 C32 C31 1.7(6) . . . . ?
C10 C27 C32 C31 179.3(4) . . . . ?
C30 C31 C32 C27 0.8(7) . . . . ?
C29 C30 C33 N6 -165(11) . . . . ?
C31 C30 C33 N6 12(11) . . . . ?
C16 C15 C34 C39 130.3(3) . . . . ?
C14 C15 C34 C39 -44.9(4) . . . . ?
C16 C15 C34 C35 -48.1(4) . . . . ?
C14 C15 C34 C35 136.7(3) . . . . ?
C39 C34 C35 C36 0.8(5) . . . . ?
C15 C34 C35 C36 179.2(3) . . . . ?
C34 C35 C36 C37 1.2(5) . . . . ?
C5 C4 N1 C1 -167.9(2) . . . . ?
C3 C4 N1 C1 3.5(3) . . . . ?
C5 C4 N1 Sn1 11.3(4) . . . . ?
C3 C4 N1 Sn1 -177.29(19) . . . . ?
C2 C1 N1 C4 -2.8(3) . . . . ?
C19 C1 N1 C4 172.0(2) . . . . ?
C2 C1 N1 Sn1 177.81(17) . . . . ?
C19 C1 N1 Sn1 -7.4(3) . . . . ?
C10 C9 N2 C6 -179.1(3) . . . . ?
C8 C9 N2 C6 1.0(3) . . . . ?
C10 C9 N2 Sn1 20.1(4) . . . . ?
C8 C9 N2 Sn1 -159.7(2) . . . . ?
C5 C6 N2 C9 174.9(3) . . . . ?
C7 C6 N2 C9 -1.0(3) . . . . ?
C5 C6 N2 Sn1 -24.9(4) . . . . ?
C7 C6 N2 Sn1 159.2(2) . . . . ?
C10 C11 N3 C14 176.1(3) . . . . ?
C12 C11 N3 C14 -1.5(3) . . . . ?
C10 C11 N3 Sn1 -18.5(4) . . . . ?
C12 C11 N3 Sn1 163.8(2) . . . . ?
C15 C14 N3 C11 -171.2(3) . . . . ?
C13 C14 N3 C11 2.6(3) . . . . ?
C15 C14 N3 Sn1 24.0(4) . . . . ?
C13 C14 N3 Sn1 -162.3(2) . . . . ?
C15 C16 N4 C19 167.5(2) . . . . ?
C17 C16 N4 C19 -2.8(3) . . . . ?
C15 C16 N4 Sn1 -4.8(4) . . . . ?
C17 C16 N4 Sn1 -175.08(18) . . . . ?
C18 C19 N4 C16 2.7(3) . . . . ?
C1 C19 N4 C16 -169.8(2) . . . . ?
C18 C19 N4 Sn1 176.23(17) . . . . ?
C1 C19 N4 Sn1 3.7(3) . . . . ?
C11 N3 Sn1 N1 109.7(2) . . . . ?
C14 N3 Sn1 N1 -87.3(3) . . . . ?
C11 N3 Sn1 N2 28.2(2) . . . . ?
C14 N3 Sn1 N2 -168.8(2) . . . . ?
C11 N3 Sn1 N4 170.1(2) . . . . ?
C14 N3 Sn1 N4 -26.9(2) . . . . ?
C11 N3 Sn1 Cl1 -80.0(2) . . . . ?
C14 N3 Sn1 Cl1 83.0(2) . . . . ?
C4 N1 Sn1 N3 -109.1(3) . . . . ?
C1 N1 Sn1 N3 70.1(2) . . . . ?
C4 N1 Sn1 N2 -25.6(2) . . . . ?
C1 N1 Sn1 N2 153.6(2) . . . . ?
C4 N1 Sn1 N4 -172.1(3) . . . . ?
C1 N1 Sn1 N4 7.15(18) . . . . ?
C4 N1 Sn1 Cl1 80.5(2) . . . . ?
C1 N1 Sn1 Cl1 -100.28(18) . . . . ?
C9 N2 Sn1 N3 -29.0(2) . . . . ?
C6 N2 Sn1 N3 173.3(2) . . . . ?
C9 N2 Sn1 N1 -171.9(2) . . . . ?
C6 N2 Sn1 N1 30.5(2) . . . . ?
C9 N2 Sn1 N4 -111.7(2) . . . . ?
C6 N2 Sn1 N4 90.6(3) . . . . ?
C9 N2 Sn1 Cl1 80.8(2) . . . . ?
C6 N2 Sn1 Cl1 -76.8(2) . . . . ?
C16 N4 Sn1 N3 19.0(2) . . . . ?
C19 N4 Sn1 N3 -152.9(2) . . . . ?
C16 N4 Sn1 N1 166.1(3) . . . . ?
C19 N4 Sn1 N1 -5.79(18) . . . . ?
C16 N4 Sn1 N2 103.6(3) . . . . ?
C19 N4 Sn1 N2 -68.4(2) . . . . ?
C16 N4 Sn1 Cl1 -89.2(2) . . . . ?
C19 N4 Sn1 Cl1 98.85(19) . . . . ?
C35 C34 C39 C38 -2.8(4) . . . . ?
C15 C34 C39 C38 178.8(3) . . . . ?
C34 C39 C38 C37 2.8(5) . . . . ?
C35 C36 C37 C38 -1.3(5) . . . . ?
C35 C36 C37 C40 178.2(3) . . . . ?
C39 C38 C37 C36 -0.7(5) . . . . ?
C39 C38 C37 C40 179.8(3) . . . . ?
C36 C37 C40 N7 -148(18) . . . . ?
C38 C37 C40 N7 31(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        29.63
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.106

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.015 0.000 0.000 787 86 ' '
_platon_squeeze_details          
;
missing solvents could not be identified so PLATON squeeze was applied
;


_database_code_depnum_ccdc_archive 'CCDC 988126'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_s_kar_brcnsncl_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H20 Br1 Cl1 N6 Sn1'
_chemical_formula_sum            'C39 H20 Br Cl N6 Sn'
_chemical_formula_weight         806.66

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.258(5)
_cell_length_b                   15.261(5)
_cell_length_c                   16.642(5)
_cell_angle_alpha                111.107(5)
_cell_angle_beta                 103.712(5)
_cell_angle_gamma                98.450(5)
_cell_volume                     1837.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      30.34

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5917
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32431
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         30.55
_reflns_number_total             11113
_reflns_number_gt                9240
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 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     
'calc w=1/[σ²(Fo²)+(0.0913P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11113
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2226(3) 0.39900(19) 0.17346(18) 0.0334(5) Uani 1 1 d . . .
C2 C 1.3560(4) 0.4559(3) 0.1600(2) 0.0491(7) Uani 1 1 d . . .
H2 H 1.4584 0.4969 0.2040 0.059 Uiso 1 1 calc R . .
C3 C 1.3069(4) 0.4395(2) 0.0697(2) 0.0467(7) Uani 1 1 d . . .
H3 H 1.3711 0.4677 0.0422 0.056 Uiso 1 1 calc R . .
C4 C 1.1426(3) 0.3726(2) 0.02543(19) 0.0338(5) Uani 1 1 d . . .
C5 C 1.0244(3) 0.34016(19) -0.06180(18) 0.0321(5) Uani 1 1 d . . .
C6 C 0.8506(3) 0.2868(2) -0.08836(17) 0.0325(5) Uani 1 1 d . . .
C7 C 0.7237(4) 0.2465(2) -0.17619(19) 0.0408(6) Uani 1 1 d . . .
H7 H 0.7401 0.2520 -0.2278 0.049 Uiso 1 1 calc R . .
C8 C 0.5760(4) 0.1992(2) -0.17202(18) 0.0390(6) Uani 1 1 d . . .
H8 H 0.4749 0.1659 -0.2204 0.047 Uiso 1 1 calc R . .
C9 C 0.6011(3) 0.2087(2) -0.08119(17) 0.0321(5) Uani 1 1 d . . .
C10 C 0.4838(3) 0.17258(19) -0.04403(17) 0.0310(5) Uani 1 1 d . . .
C11 C 0.5111(3) 0.19355(19) 0.04863(17) 0.0311(5) Uani 1 1 d . . .
C12 C 0.3969(3) 0.1621(2) 0.09079(19) 0.0385(6) Uani 1 1 d . . .
H12 H 0.2852 0.1225 0.0613 0.046 Uiso 1 1 calc R . .
C13 C 0.4793(4) 0.1998(2) 0.18136(19) 0.0396(6) Uani 1 1 d . . .
H13 H 0.4320 0.1908 0.2242 0.048 Uiso 1 1 calc R . .
C14 C 0.6497(3) 0.2554(2) 0.20097(17) 0.0314(5) Uani 1 1 d . . .
C15 C 0.7818(3) 0.30411(19) 0.28517(17) 0.0321(5) Uani 1 1 d . . .
C16 C 0.9541(3) 0.34691(19) 0.29641(16) 0.0312(5) Uani 1 1 d . . .
C17 C 1.0962(3) 0.4116(2) 0.37374(18) 0.0357(5) Uani 1 1 d . . .
H17 H 1.0994 0.4318 0.4340 0.043 Uiso 1 1 calc R . .
C18 C 1.2283(3) 0.4391(2) 0.34308(19) 0.0372(6) Uani 1 1 d . . .
H18 H 1.3360 0.4811 0.3793 0.045 Uiso 1 1 calc R . .
C19 C 1.1725(3) 0.39277(19) 0.24782(18) 0.0325(5) Uani 1 1 d . . .
C20 C 1.0827(3) 0.3632(2) -0.13197(19) 0.0350(5) Uani 1 1 d . . .
C21 C 1.2248(4) 0.3361(2) -0.1532(2) 0.0442(7) Uani 1 1 d . . .
H21 H 1.2878 0.3069 -0.1210 0.053 Uiso 1 1 calc R . .
C22 C 1.2758(4) 0.3518(3) -0.2226(2) 0.0469(7) Uani 1 1 d . . .
H22 H 1.3690 0.3313 -0.2382 0.056 Uiso 1 1 calc R . .
C23 C 1.1834(4) 0.3990(2) -0.2676(2) 0.0380(6) Uani 1 1 d . . .
C24 C 1.0459(4) 0.4296(3) -0.2443(2) 0.0506(8) Uani 1 1 d . . .
H24 H 0.9862 0.4620 -0.2741 0.061 Uiso 1 1 calc R . .
C25 C 0.9962(4) 0.4122(3) -0.1762(2) 0.0463(7) Uani 1 1 d . . .
H25 H 0.9040 0.4336 -0.1602 0.056 Uiso 1 1 calc R . .
C26 C 1.2314(4) 0.4156(3) -0.3402(2) 0.0461(7) Uani 1 1 d . . .
C27 C 0.3188(3) 0.10184(19) -0.11069(16) 0.0305(5) Uani 1 1 d . . .
C28 C 0.3265(4) 0.0145(2) -0.1749(2) 0.0438(6) Uani 1 1 d . . .
H28 H 0.4332 0.0022 -0.1759 0.053 Uiso 1 1 calc R . .
C29 C 0.1782(5) -0.0533(2) -0.2367(2) 0.0514(8) Uani 1 1 d . . .
H29 H 0.1842 -0.1111 -0.2795 0.062 Uiso 1 1 calc R . .
C30 C 0.0215(4) -0.0349(2) -0.2344(2) 0.0452(7) Uani 1 1 d . . .
C31 C 0.0092(4) 0.0505(2) -0.1723(2) 0.0446(7) Uani 1 1 d . . .
H31 H -0.0979 0.0625 -0.1719 0.054 Uiso 1 1 calc R . .
C32 C 0.1590(3) 0.1181(2) -0.11052(19) 0.0363(5) Uani 1 1 d . . .
H32 H 0.1518 0.1757 -0.0680 0.044 Uiso 1 1 calc R . .
C33 C 0.7361(3) 0.30855(19) 0.36796(17) 0.0322(5) Uani 1 1 d . . .
C34 C 0.8405(4) 0.2831(2) 0.43130(18) 0.0368(6) Uani 1 1 d . . .
H34 H 0.9421 0.2675 0.4237 0.044 Uiso 1 1 calc R . .
C35 C 0.7929(4) 0.2814(2) 0.50476(19) 0.0417(6) Uani 1 1 d . . .
H35 H 0.8616 0.2636 0.5462 0.050 Uiso 1 1 calc R . .
C36 C 0.6434(4) 0.3059(2) 0.51688(18) 0.0394(6) Uani 1 1 d . . .
C37 C 0.5411(4) 0.3341(2) 0.45644(19) 0.0373(6) Uani 1 1 d . . .
H37 H 0.4417 0.3519 0.4655 0.045 Uiso 1 1 calc R . .
C38 C 0.5889(3) 0.3355(2) 0.38275(18) 0.0355(5) Uani 1 1 d . . .
H38 H 0.5212 0.3548 0.3423 0.043 Uiso 1 1 calc R . .
C39 C 0.5932(5) 0.3020(3) 0.5933(2) 0.0571(9) Uani 1 1 d . . .
N1 N 1.0999(3) 0.34809(16) 0.09109(15) 0.0329(4) Uani 1 1 d . . .
N2 N 0.7692(3) 0.26294(17) -0.03151(14) 0.0319(4) Uani 1 1 d . . .
N3 N 0.6631(3) 0.25122(16) 0.11715(14) 0.0311(4) Uani 1 1 d . . .
N4 N 1.0083(3) 0.33576(16) 0.22264(14) 0.0334(5) Uani 1 1 d . . .
N5 N 1.2683(4) 0.4291(3) -0.3968(2) 0.0667(9) Uani 1 1 d . . .
N6 N 0.5557(5) 0.3012(4) 0.6540(3) 0.0867(13) Uani 1 1 d . . .
Cl1 Cl 0.92098(11) 0.09908(5) 0.04612(6) 0.04818(18) Uani 1 1 d . . .
Br1 Br -0.18175(6) -0.13166(4) -0.31750(3) 0.08334(16) Uani 1 1 d . . .
Sn1 Sn 0.888627(19) 0.255490(12) 0.086887(10) 0.02754(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.361(3) . ?
C1 C2 1.412(4) . ?
C1 C19 1.424(4) . ?
C2 C3 1.377(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.415(4) . ?
C3 H3 0.9300 . ?
C4 N1 1.377(3) . ?
C4 C5 1.405(4) . ?
C5 C6 1.419(4) . ?
C5 C20 1.494(3) . ?
C6 N2 1.399(3) . ?
C6 C7 1.432(4) . ?
C7 C8 1.353(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.426(4) . ?
C8 H8 0.9300 . ?
C9 N2 1.386(3) . ?
C9 C10 1.413(3) . ?
C10 C11 1.411(3) . ?
C10 C27 1.497(3) . ?
C11 N3 1.388(3) . ?
C11 C12 1.427(4) . ?
C12 C13 1.356(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.428(4) . ?
C13 H13 0.9300 . ?
C14 N3 1.404(3) . ?
C14 C15 1.412(4) . ?
C15 C16 1.414(4) . ?
C15 C33 1.494(3) . ?
C16 N4 1.367(3) . ?
C16 C17 1.427(4) . ?
C17 C18 1.382(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.406(4) . ?
C18 H18 0.9300 . ?
C19 N4 1.375(3) . ?
C20 C21 1.381(4) . ?
C20 C25 1.385(4) . ?
C21 C22 1.404(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(4) . ?
C23 C26 1.449(4) . ?
C24 C25 1.388(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 N5 1.131(4) . ?
C27 C32 1.379(4) . ?
C27 C28 1.398(4) . ?
C28 C29 1.376(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(5) . ?
C30 Br1 1.900(3) . ?
C31 C32 1.382(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.386(4) . ?
C33 C34 1.402(4) . ?
C34 C35 1.378(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(4) . ?
C36 C39 1.446(4) . ?
C37 C38 1.381(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 N6 1.128(4) . ?
N1 Sn1 2.048(2) . ?
N2 Sn1 2.035(2) . ?
N3 Sn1 2.039(2) . ?
N4 Sn1 2.043(2) . ?
Cl1 Sn1 2.3100(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 106.9(2) . . ?
N1 C1 C19 114.5(2) . . ?
C2 C1 C19 137.7(3) . . ?
C3 C2 C1 107.5(3) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 108.8(3) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
N1 C4 C5 121.3(2) . . ?
N1 C4 C3 105.5(2) . . ?
C5 C4 C3 132.8(3) . . ?
C4 C5 C6 124.3(2) . . ?
C4 C5 C20 118.7(2) . . ?
C6 C5 C20 117.0(2) . . ?
N2 C6 C5 125.6(2) . . ?
N2 C6 C7 106.0(2) . . ?
C5 C6 C7 128.4(2) . . ?
C8 C7 C6 109.0(2) . . ?
C8 C7 H7 125.5 . . ?
C6 C7 H7 125.5 . . ?
C7 C8 C9 108.7(2) . . ?
C7 C8 H8 125.7 . . ?
C9 C8 H8 125.7 . . ?
N2 C9 C10 123.9(2) . . ?
N2 C9 C8 106.8(2) . . ?
C10 C9 C8 129.3(2) . . ?
C11 C10 C9 126.3(2) . . ?
C11 C10 C27 117.6(2) . . ?
C9 C10 C27 116.1(2) . . ?
N3 C11 C10 124.0(2) . . ?
N3 C11 C12 106.9(2) . . ?
C10 C11 C12 129.1(2) . . ?
C13 C12 C11 108.3(2) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
C12 C13 C14 109.6(2) . . ?
C12 C13 H13 125.2 . . ?
C14 C13 H13 125.2 . . ?
N3 C14 C15 125.6(2) . . ?
N3 C14 C13 105.5(2) . . ?
C15 C14 C13 128.9(2) . . ?
C16 C15 C14 124.8(2) . . ?
C16 C15 C33 117.9(2) . . ?
C14 C15 C33 117.2(2) . . ?
N4 C16 C15 120.6(2) . . ?
N4 C16 C17 106.0(2) . . ?
C15 C16 C17 133.2(2) . . ?
C18 C17 C16 107.8(2) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
C17 C18 C19 108.4(2) . . ?
C17 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
N4 C19 C18 106.4(2) . . ?
N4 C19 C1 113.6(2) . . ?
C18 C19 C1 139.1(2) . . ?
C21 C20 C25 119.0(3) . . ?
C21 C20 C5 120.2(2) . . ?
C25 C20 C5 120.7(2) . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 118.4(3) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 C26 119.5(3) . . ?
C22 C23 C26 119.8(3) . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
N5 C26 C23 179.5(4) . . ?
C32 C27 C28 118.4(2) . . ?
C32 C27 C10 122.9(2) . . ?
C28 C27 C10 118.7(2) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 121.5(3) . . ?
C31 C30 Br1 120.0(2) . . ?
C29 C30 Br1 118.5(2) . . ?
C30 C31 C32 118.7(3) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C27 C32 C31 121.3(3) . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C38 C33 C34 118.8(2) . . ?
C38 C33 C15 121.1(2) . . ?
C34 C33 C15 120.1(2) . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 C39 119.5(3) . . ?
C37 C36 C39 119.8(3) . . ?
C38 C37 C36 119.1(3) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C33 121.2(2) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
N6 C39 C36 178.4(5) . . ?
C1 N1 C4 111.2(2) . . ?
C1 N1 Sn1 116.66(17) . . ?
C4 N1 Sn1 132.10(18) . . ?
C9 N2 C6 109.6(2) . . ?
C9 N2 Sn1 120.05(17) . . ?
C6 N2 Sn1 126.03(17) . . ?
C11 N3 C14 109.7(2) . . ?
C11 N3 Sn1 118.44(16) . . ?
C14 N3 Sn1 123.26(16) . . ?
C16 N4 C19 111.2(2) . . ?
C16 N4 Sn1 131.95(17) . . ?
C19 N4 Sn1 116.77(17) . . ?
N2 Sn1 N3 89.47(9) . . ?
N2 Sn1 N4 143.91(10) . . ?
N3 Sn1 N4 86.26(9) . . ?
N2 Sn1 N1 85.74(9) . . ?
N3 Sn1 N1 143.00(9) . . ?
N4 Sn1 N1 76.69(9) . . ?
N2 Sn1 Cl1 105.40(7) . . ?
N3 Sn1 Cl1 105.37(7) . . ?
N4 Sn1 Cl1 110.29(7) . . ?
N1 Sn1 Cl1 111.28(7) . . ?

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
N1 C1 C2 C3 1.7(4) . . . . ?
C19 C1 C2 C3 -166.0(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 N1 -1.9(4) . . . . ?
C2 C3 C4 C5 170.8(3) . . . . ?
N1 C4 C5 C6 4.8(4) . . . . ?
C3 C4 C5 C6 -166.9(3) . . . . ?
N1 C4 C5 C20 -175.6(2) . . . . ?
C3 C4 C5 C20 12.7(5) . . . . ?
C4 C5 C6 N2 3.4(4) . . . . ?
C20 C5 C6 N2 -176.2(2) . . . . ?
C4 C5 C6 C7 -176.5(3) . . . . ?
C20 C5 C6 C7 3.9(4) . . . . ?
N2 C6 C7 C8 -1.4(3) . . . . ?
C5 C6 C7 C8 178.5(3) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C7 C8 C9 N2 -0.3(3) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
N2 C9 C10 C11 7.0(4) . . . . ?
C8 C9 C10 C11 -172.6(3) . . . . ?
N2 C9 C10 C27 -170.0(2) . . . . ?
C8 C9 C10 C27 10.4(4) . . . . ?
C9 C10 C11 N3 -2.5(4) . . . . ?
C27 C10 C11 N3 174.5(2) . . . . ?
C9 C10 C11 C12 177.9(3) . . . . ?
C27 C10 C11 C12 -5.1(4) . . . . ?
N3 C11 C12 C13 -0.2(3) . . . . ?
C10 C11 C12 C13 179.5(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C12 C13 C14 N3 1.7(3) . . . . ?
C12 C13 C14 C15 -177.4(3) . . . . ?
N3 C14 C15 C16 -7.5(4) . . . . ?
C13 C14 C15 C16 171.3(3) . . . . ?
N3 C14 C15 C33 173.9(2) . . . . ?
C13 C14 C15 C33 -7.3(4) . . . . ?
C14 C15 C16 N4 -6.0(4) . . . . ?
C33 C15 C16 N4 172.6(2) . . . . ?
C14 C15 C16 C17 167.7(3) . . . . ?
C33 C15 C16 C17 -13.7(4) . . . . ?
N4 C16 C17 C18 1.8(3) . . . . ?
C15 C16 C17 C18 -172.6(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 N4 -1.6(3) . . . . ?
C17 C18 C19 C1 165.9(3) . . . . ?
N1 C1 C19 N4 0.2(3) . . . . ?
C2 C1 C19 N4 167.3(3) . . . . ?
N1 C1 C19 C18 -166.7(3) . . . . ?
C2 C1 C19 C18 0.4(6) . . . . ?
C4 C5 C20 C21 55.8(4) . . . . ?
C6 C5 C20 C21 -124.6(3) . . . . ?
C4 C5 C20 C25 -123.9(3) . . . . ?
C6 C5 C20 C25 55.7(4) . . . . ?
C25 C20 C21 C22 -4.1(5) . . . . ?
C5 C20 C21 C22 176.2(3) . . . . ?
C20 C21 C22 C23 2.4(5) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C21 C22 C23 C26 -179.4(3) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C26 C23 C24 C25 178.5(3) . . . . ?
C23 C24 C25 C20 -0.7(5) . . . . ?
C21 C20 C25 C24 3.2(5) . . . . ?
C5 C20 C25 C24 -177.1(3) . . . . ?
C24 C23 C26 N5 24(50) . . . . ?
C22 C23 C26 N5 -156(49) . . . . ?
C11 C10 C27 C32 62.2(4) . . . . ?
C9 C10 C27 C32 -120.5(3) . . . . ?
C11 C10 C27 C28 -116.5(3) . . . . ?
C9 C10 C27 C28 60.8(3) . . . . ?
C32 C27 C28 C29 0.3(5) . . . . ?
C10 C27 C28 C29 179.0(3) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C28 C29 C30 C31 0.7(5) . . . . ?
C28 C29 C30 Br1 -177.8(3) . . . . ?
C29 C30 C31 C32 -0.8(5) . . . . ?
Br1 C30 C31 C32 177.7(2) . . . . ?
C28 C27 C32 C31 -0.3(4) . . . . ?
C10 C27 C32 C31 -179.1(3) . . . . ?
C30 C31 C32 C27 0.6(5) . . . . ?
C16 C15 C33 C38 133.7(3) . . . . ?
C14 C15 C33 C38 -47.6(4) . . . . ?
C16 C15 C33 C34 -47.8(4) . . . . ?
C14 C15 C33 C34 130.9(3) . . . . ?
C38 C33 C34 C35 2.6(4) . . . . ?
C15 C33 C34 C35 -176.0(3) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C34 C35 C36 C37 -1.1(5) . . . . ?
C34 C35 C36 C39 178.9(3) . . . . ?
C35 C36 C37 C38 1.3(5) . . . . ?
C39 C36 C37 C38 -178.7(3) . . . . ?
C36 C37 C38 C33 0.5(4) . . . . ?
C34 C33 C38 C37 -2.4(4) . . . . ?
C15 C33 C38 C37 176.2(3) . . . . ?
C35 C36 C39 N6 97(15) . . . . ?
C37 C36 C39 N6 -83(15) . . . . ?
C2 C1 N1 C4 -3.0(3) . . . . ?
C19 C1 N1 C4 167.9(2) . . . . ?
C2 C1 N1 Sn1 178.8(2) . . . . ?
C19 C1 N1 Sn1 -10.2(3) . . . . ?
C5 C4 N1 C1 -170.6(2) . . . . ?
C3 C4 N1 C1 3.1(3) . . . . ?
C5 C4 N1 Sn1 7.1(4) . . . . ?
C3 C4 N1 Sn1 -179.2(2) . . . . ?
C10 C9 N2 C6 179.7(3) . . . . ?
C8 C9 N2 C6 -0.6(3) . . . . ?
C10 C9 N2 Sn1 21.8(4) . . . . ?
C8 C9 N2 Sn1 -158.50(19) . . . . ?
C5 C6 N2 C9 -178.7(3) . . . . ?
C7 C6 N2 C9 1.2(3) . . . . ?
C5 C6 N2 Sn1 -22.4(4) . . . . ?
C7 C6 N2 Sn1 157.5(2) . . . . ?
C10 C11 N3 C14 -178.4(3) . . . . ?
C12 C11 N3 C14 1.2(3) . . . . ?
C10 C11 N3 Sn1 -29.5(3) . . . . ?
C12 C11 N3 Sn1 150.17(19) . . . . ?
C15 C14 N3 C11 177.3(3) . . . . ?
C13 C14 N3 C11 -1.8(3) . . . . ?
C15 C14 N3 Sn1 30.2(4) . . . . ?
C13 C14 N3 Sn1 -148.9(2) . . . . ?
C15 C16 N4 C19 172.3(2) . . . . ?
C17 C16 N4 C19 -2.9(3) . . . . ?
C15 C16 N4 Sn1 -5.4(4) . . . . ?
C17 C16 N4 Sn1 179.33(19) . . . . ?
C18 C19 N4 C16 2.9(3) . . . . ?
C1 C19 N4 C16 -168.3(2) . . . . ?
C18 C19 N4 Sn1 -179.00(18) . . . . ?
C1 C19 N4 Sn1 9.9(3) . . . . ?
C9 N2 Sn1 N3 -39.0(2) . . . . ?
C6 N2 Sn1 N3 167.0(2) . . . . ?
C9 N2 Sn1 N4 -121.9(2) . . . . ?
C6 N2 Sn1 N4 84.1(3) . . . . ?
C9 N2 Sn1 N1 177.7(2) . . . . ?
C6 N2 Sn1 N1 23.7(2) . . . . ?
C9 N2 Sn1 Cl1 66.8(2) . . . . ?
C6 N2 Sn1 Cl1 -87.2(2) . . . . ?
C11 N3 Sn1 N2 42.3(2) . . . . ?
C14 N3 Sn1 N2 -173.2(2) . . . . ?
C11 N3 Sn1 N4 -173.5(2) . . . . ?
C14 N3 Sn1 N4 -29.0(2) . . . . ?
C11 N3 Sn1 N1 124.5(2) . . . . ?
C14 N3 Sn1 N1 -91.0(2) . . . . ?
C11 N3 Sn1 Cl1 -63.5(2) . . . . ?
C14 N3 Sn1 Cl1 81.0(2) . . . . ?
C16 N4 Sn1 N2 103.0(3) . . . . ?
C19 N4 Sn1 N2 -74.6(2) . . . . ?
C16 N4 Sn1 N3 19.1(3) . . . . ?
C19 N4 Sn1 N3 -158.6(2) . . . . ?
C16 N4 Sn1 N1 166.0(3) . . . . ?
C19 N4 Sn1 N1 -11.65(19) . . . . ?
C16 N4 Sn1 Cl1 -85.9(3) . . . . ?
C19 N4 Sn1 Cl1 96.41(19) . . . . ?
C1 N1 Sn1 N2 160.0(2) . . . . ?
C4 N1 Sn1 N2 -17.6(2) . . . . ?
C1 N1 Sn1 N3 76.6(2) . . . . ?
C4 N1 Sn1 N3 -101.0(3) . . . . ?
C1 N1 Sn1 N4 11.78(19) . . . . ?
C4 N1 Sn1 N4 -165.8(3) . . . . ?
C1 N1 Sn1 Cl1 -95.10(19) . . . . ?
C4 N1 Sn1 Cl1 87.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        30.55
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.415
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.093

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.016 0.000 0.500 318 39 ' '
2 0.339 0.568 0.935 11 0 ' '
3 0.660 0.432 0.064 11 0 ' '
_platon_squeeze_details          
;
missing solvents could not be identified so PLATON squeeze was applied
;

_database_code_depnum_ccdc_archive 'CCDC 988127'
