# 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
#  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_rhs008_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H18 Cl2 N2 O Sn'
_chemical_formula_sum            'C26 H18 Cl2 N2 O Sn'
_chemical_formula_weight         564.01

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   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   12.2999(15)
_cell_length_b                   10.4788(13)
_cell_length_c                   17.361(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.753(2)
_cell_angle_gamma                90.00
_cell_volume                     2237.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.88

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7162
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'

_exptl_special_details           
; 
 The diffraction data were obtained from 3 sets of 400 frames,
 each of width 0.5 deg. in omega, colllected at phi = 0.00,
 90.00 and 180.00 deg. and 2 sets of 800 frames, each of
 width 0.45 deg in phi, collected at omega = -30.00 and 210.00
 deg. The scan time was 25 sec/frame.
;

_diffrn_ambient_temperature      100(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 Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38292
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         28.95
_reflns_number_total             5774
_reflns_number_gt                4873
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS, 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS, 2009)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS, 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. H-atoms were placed in
 calculated positions (C---H = 0.95 Å) and included as riding
 contributions with isotropic displacement parameters 1.2 times those
 of the attached carbon atoms.
;

_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)+(0.0265P)²+2.5075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5774
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.739021(12) 0.781903(15) 0.586934(9) 0.01260(5) Uani 1 1 d . . .
Cl1 Cl 0.82040(5) 0.66407(6) 0.47897(3) 0.01742(12) Uani 1 1 d . . .
Cl2 Cl 0.63294(5) 0.91273(6) 0.67792(3) 0.01770(12) Uani 1 1 d . . .
O1 O 0.82860(14) 0.94117(16) 0.56322(10) 0.0171(4) Uani 1 1 d . . .
N1 N 0.59580(16) 0.65118(19) 0.59114(11) 0.0139(4) Uani 1 1 d . . .
N2 N 0.62625(15) 0.85236(19) 0.49751(11) 0.0130(4) Uani 1 1 d . . .
C1 C 0.58468(19) 0.5578(2) 0.64201(13) 0.0153(5) Uani 1 1 d . . .
H1 H 0.6439 0.5383 0.6757 0.018 Uiso 1 1 calc R . .
C2 C 0.4886(2) 0.4871(2) 0.64777(14) 0.0171(5) Uani 1 1 d . . .
H2 H 0.4827 0.4210 0.6850 0.020 Uiso 1 1 calc R . .
C3 C 0.4031(2) 0.5144(2) 0.59893(14) 0.0160(5) Uani 1 1 d . . .
H3 H 0.3375 0.4671 0.6021 0.019 Uiso 1 1 calc R . .
C4 C 0.41265(19) 0.6129(2) 0.54400(13) 0.0137(4) Uani 1 1 d . . .
C5 C 0.51182(19) 0.6819(2) 0.54251(13) 0.0130(4) Uani 1 1 d . . .
C6 C 0.32888(19) 0.6459(2) 0.49095(13) 0.0151(5) Uani 1 1 d . . .
H6 H 0.2624 0.5998 0.4903 0.018 Uiso 1 1 calc R . .
C7 C 0.3442(2) 0.7445(2) 0.44069(14) 0.0159(5) Uani 1 1 d . . .
H7 H 0.2881 0.7654 0.4048 0.019 Uiso 1 1 calc R . .
C8 C 0.4414(2) 0.8160(2) 0.44092(14) 0.0157(5) Uani 1 1 d . . .
H8 H 0.4489 0.8854 0.4062 0.019 Uiso 1 1 calc R . .
C9 C 0.52575(19) 0.7863(2) 0.49095(13) 0.0131(4) Uani 1 1 d . . .
C10 C 0.65020(19) 0.9429(2) 0.44834(13) 0.0146(5) Uani 1 1 d . . .
H10 H 0.5987 0.9559 0.4079 0.018 Uiso 1 1 calc R . .
C11 C 0.74256(19) 1.0238(2) 0.44738(13) 0.0131(4) Uani 1 1 d . . .
C12 C 0.74773(19) 1.1203(2) 0.38667(13) 0.0135(4) Uani 1 1 d . . .
C13 C 0.6692(2) 1.1343(2) 0.32672(14) 0.0177(5) Uani 1 1 d . . .
H13 H 0.6093 1.0771 0.3243 0.021 Uiso 1 1 calc R . .
C14 C 0.6776(2) 1.2284(3) 0.27221(15) 0.0203(5) Uani 1 1 d . . .
H14 H 0.6231 1.2356 0.2332 0.024 Uiso 1 1 calc R . .
C15 C 0.7648(2) 1.3139(2) 0.27297(15) 0.0210(5) Uani 1 1 d . . .
H15 H 0.7701 1.3782 0.2346 0.025 Uiso 1 1 calc R . .
C16 C 0.8426(2) 1.3035(2) 0.33006(15) 0.0191(5) Uani 1 1 d . . .
H16 H 0.9024 1.3608 0.3308 0.023 Uiso 1 1 calc R . .
C17 C 0.83516(19) 1.2091(2) 0.38761(14) 0.0149(5) Uani 1 1 d . . .
C18 C 0.91447(19) 1.2032(2) 0.44778(14) 0.0168(5) Uani 1 1 d . . .
H18 H 0.9724 1.2631 0.4485 0.020 Uiso 1 1 calc R . .
C19 C 0.90937(19) 1.1142(2) 0.50410(14) 0.0162(5) Uani 1 1 d . . .
H19 H 0.9636 1.1134 0.5436 0.019 Uiso 1 1 calc R . .
C20 C 0.82478(19) 1.0220(2) 0.50544(13) 0.0134(4) Uani 1 1 d . . .
C21 C 0.83370(19) 0.6849(2) 0.67355(14) 0.0160(5) Uani 1 1 d . . .
C22 C 0.8700(2) 0.5609(2) 0.65977(15) 0.0183(5) Uani 1 1 d . . .
H22 H 0.8575 0.5228 0.6108 0.022 Uiso 1 1 calc R . .
C23 C 0.9245(2) 0.4926(2) 0.71733(16) 0.0219(5) Uani 1 1 d . . .
H23 H 0.9472 0.4074 0.7079 0.026 Uiso 1 1 calc R . .
C24 C 0.9457(2) 0.5485(3) 0.78816(15) 0.0220(5) Uani 1 1 d . . .
H24 H 0.9841 0.5025 0.8270 0.026 Uiso 1 1 calc R . .
C25 C 0.9106(2) 0.6719(3) 0.80206(15) 0.0239(6) Uani 1 1 d . . .
H25 H 0.9256 0.7106 0.8505 0.029 Uiso 1 1 calc R . .
C26 C 0.8535(2) 0.7397(3) 0.74557(15) 0.0201(5) Uani 1 1 d . . .
H26 H 0.8280 0.8233 0.7561 0.024 Uiso 1 1 calc R . .


_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 O1 2.0447(17) . ?
Sn1 C21 2.146(2) . ?
Sn1 N2 2.1960(19) . ?
Sn1 N1 2.234(2) . ?
Sn1 Cl1 2.4676(6) . ?
Sn1 Cl2 2.4761(6) . ?
O1 C20 1.313(3) . ?
N1 C1 1.326(3) . ?
N1 C5 1.364(3) . ?
N2 C10 1.312(3) . ?
N2 C9 1.420(3) . ?
C1 C2 1.399(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.411(3) . ?
C3 H3 0.9500 . ?
C4 C6 1.416(3) . ?
C4 C5 1.419(3) . ?
C5 C9 1.425(3) . ?
C6 C7 1.367(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C10 C11 1.418(3) . ?
C10 H10 0.9500 . ?
C11 C20 1.419(3) . ?
C11 C12 1.462(3) . ?
C12 C13 1.418(3) . ?
C12 C17 1.422(3) . ?
C13 C14 1.372(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.421(3) . ?
C18 C19 1.353(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.420(3) . ?
C19 H19 0.9500 . ?
C21 C26 1.394(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(4) . ?
C25 H25 0.9500 . ?
C26 H26 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
O1 Sn1 C21 103.82(8) . . ?
O1 Sn1 N2 85.43(7) . . ?
C21 Sn1 N2 170.59(8) . . ?
O1 Sn1 N1 159.15(7) . . ?
C21 Sn1 N1 96.17(8) . . ?
N2 Sn1 N1 74.82(7) . . ?
O1 Sn1 Cl1 91.75(5) . . ?
C21 Sn1 Cl1 94.21(7) . . ?
N2 Sn1 Cl1 83.68(5) . . ?
N1 Sn1 Cl1 92.63(5) . . ?
O1 Sn1 Cl2 88.08(5) . . ?
C21 Sn1 Cl2 95.80(7) . . ?
N2 Sn1 Cl2 86.08(5) . . ?
N1 Sn1 Cl2 84.04(5) . . ?
Cl1 Sn1 Cl2 169.74(2) . . ?
C20 O1 Sn1 131.77(15) . . ?
C1 N1 C5 120.2(2) . . ?
C1 N1 Sn1 124.23(16) . . ?
C5 N1 Sn1 115.22(15) . . ?
C10 N2 C9 120.2(2) . . ?
C10 N2 Sn1 123.91(16) . . ?
C9 N2 Sn1 115.71(15) . . ?
N1 C1 C2 122.2(2) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C6 123.5(2) . . ?
C3 C4 C5 117.7(2) . . ?
C6 C4 C5 118.8(2) . . ?
N1 C5 C4 120.8(2) . . ?
N1 C5 C9 118.3(2) . . ?
C4 C5 C9 120.9(2) . . ?
C7 C6 C4 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C4 C6 H6 120.2 . . ?
C6 C7 C8 121.6(2) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 N2 125.9(2) . . ?
C8 C9 C5 118.2(2) . . ?
N2 C9 C5 115.8(2) . . ?
N2 C10 C11 128.8(2) . . ?
N2 C10 H10 115.6 . . ?
C11 C10 H10 115.6 . . ?
C10 C11 C20 123.2(2) . . ?
C10 C11 C12 117.7(2) . . ?
C20 C11 C12 119.0(2) . . ?
C13 C12 C17 116.6(2) . . ?
C13 C12 C11 124.4(2) . . ?
C17 C12 C11 118.9(2) . . ?
C14 C13 C12 121.6(2) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 121.3(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 118.9(2) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 121.1(2) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 C12 120.5(2) . . ?
C18 C17 C12 119.4(2) . . ?
C19 C18 C17 121.5(2) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 121.4(2) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
O1 C20 C11 124.7(2) . . ?
O1 C20 C19 115.6(2) . . ?
C11 C20 C19 119.6(2) . . ?
C26 C21 C22 119.0(2) . . ?
C26 C21 Sn1 121.32(19) . . ?
C22 C21 Sn1 119.54(17) . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.105

_database_code_depnum_ccdc_archive 'CCDC 1002911'
#######################################################################
#
#                 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_rhs013_0m_a_sq_s

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H16 Cl2 N2 O Sn'
_chemical_formula_sum            'C22 H16 Cl2 N2 O Sn'
_chemical_formula_weight         513.96

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   23.5629(5)
_cell_length_b                   11.2171(2)
_cell_length_c                   16.9265(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.4150(10)
_cell_angle_gamma                90
_cell_volume                     4473.68(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.954
_cell_measurement_theta_max      31.737

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   0.761
_exptl_transmission_factor_max   0.938
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.395
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2013b)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36088
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4583
_reflns_number_gt                4027
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX2 (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2013a)'
_computing_data_reduction        'SAINT (Bruker AXS, 2013a)'
_computing_structure_solution    'SHELXT (Bruker AXS 2013c)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker AXS, 2008)'

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0316P)²+2.8795P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4583
_refine_ls_number_parameters     253
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.037
_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_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 0.13813(2) 0.49123(2) 0.04356(2) 0.01925(6) Uani 1 1 d . U . . .
Cl1 Cl 0.23219(2) 0.54587(5) -0.00966(3) 0.02810(13) Uani 1 1 d . U . . .
Cl2 Cl 0.05159(2) 0.39135(5) 0.08671(3) 0.02818(13) Uani 1 1 d . U . . .
O1 O 0.17495(7) 0.46426(14) 0.15125(9) 0.0251(3) Uani 1 1 d . U . . .
N1 N 0.16473(7) 0.30706(16) 0.01317(10) 0.0213(4) Uani 1 1 d . U . . .
N2 N 0.11068(8) 0.46387(18) -0.08149(11) 0.0224(4) Uani 1 1 d . U . . .
C1 C 0.19115(9) 0.3639(2) 0.18598(12) 0.0210(4) Uani 1 1 d . U . . .
C2 C 0.20338(10) 0.3694(2) 0.26767(13) 0.0254(5) Uani 1 1 d . U . . .
H2 H 0.1984 0.4423 0.2953 0.030 Uiso 1 1 calc R U . . .
C3 C 0.22246(11) 0.2704(2) 0.30767(14) 0.0339(6) Uani 1 1 d . U . . .
H3 H 0.2302 0.2758 0.3627 0.041 Uiso 1 1 calc R U . . .
C4 C 0.23071(12) 0.1622(2) 0.26877(15) 0.0412(7) Uani 1 1 d . U . . .
H4 H 0.2447 0.0948 0.2968 0.049 Uiso 1 1 calc R U . . .
C5 C 0.21838(12) 0.1541(2) 0.18949(14) 0.0368(6) Uani 1 1 d . U . . .
H5 H 0.2237 0.0803 0.1630 0.044 Uiso 1 1 calc R U . . .
C6 C 0.19786(10) 0.2541(2) 0.14643(13) 0.0251(5) Uani 1 1 d . U . . .
C7 C 0.18582(9) 0.2327(2) 0.06496(13) 0.0244(5) Uani 1 1 d . U . . .
H7 H 0.1942 0.1549 0.0461 0.029 Uiso 1 1 calc R U . . .
C8 C 0.15244(9) 0.2701(2) -0.06543(13) 0.0247(5) Uani 1 1 d . U . . .
C9 C 0.16617(12) 0.1622(2) -0.09814(14) 0.0346(6) Uani 1 1 d . U . . .
H9 H 0.1860 0.1047 -0.0673 0.042 Uiso 1 1 calc R U . . .
C10 C 0.15123(13) 0.1355(3) -0.17685(15) 0.0442(7) Uani 1 1 d . U . . .
H10 H 0.1609 0.0600 -0.1983 0.053 Uiso 1 1 calc R U . . .
C11 C 0.12294(13) 0.2166(2) -0.22313(15) 0.0407(7) Uani 1 1 d . U . . .
H11 H 0.1133 0.1970 -0.2762 0.049 Uiso 1 1 calc R U . . .
C12 C 0.10822(10) 0.3283(2) -0.19238(13) 0.0296(5) Uani 1 1 d . U . . .
C13 C 0.07967(10) 0.4180(2) -0.23602(13) 0.0312(5) Uani 1 1 d . U . . .
H13 H 0.0682 0.4029 -0.2890 0.037 Uiso 1 1 calc R U . . .
C14 C 0.06857(10) 0.5251(2) -0.20288(14) 0.0307(5) Uani 1 1 d . U . . .
H14 H 0.0501 0.5857 -0.2326 0.037 Uiso 1 1 calc R U . . .
C15 C 0.08461(9) 0.5456(2) -0.12443(13) 0.0267(5) Uani 1 1 d . U . . .
H15 H 0.0765 0.6208 -0.1013 0.032 Uiso 1 1 calc R U . . .
C16 C 0.12362(9) 0.3555(2) -0.11323(12) 0.0234(5) Uani 1 1 d . U . . .
C17 C 0.10655(10) 0.6706(2) 0.05245(12) 0.0231(5) Uani 1 1 d . U . . .
C18 C 0.04851(10) 0.6907(2) 0.06122(14) 0.0293(5) Uani 1 1 d . U . . .
H18 H 0.0234 0.6250 0.0670 0.035 Uiso 1 1 calc R U . . .
C19 C 0.02723(11) 0.8063(2) 0.06154(16) 0.0389(6) Uani 1 1 d . U . . .
H19 H -0.0124 0.8193 0.0672 0.047 Uiso 1 1 calc R U . . .
C20 C 0.06346(13) 0.9022(3) 0.05368(18) 0.0450(7) Uani 1 1 d . U . . .
H20 H 0.0489 0.9812 0.0536 0.054 Uiso 1 1 calc R U . . .
C21 C 0.12093(12) 0.8828(2) 0.04590(18) 0.0449(7) Uani 1 1 d . U . . .
H21 H 0.1460 0.9488 0.0414 0.054 Uiso 1 1 calc R U . . .
C22 C 0.14254(10) 0.7679(2) 0.04451(14) 0.0327(6) Uani 1 1 d . U . . .
H22 H 0.1821 0.7557 0.0381 0.039 Uiso 1 1 calc R U . . .


_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 O1 2.0357(15) . ?
Sn1 C17 2.151(2) . ?
Sn1 N1 2.2204(18) . ?
Sn1 N2 2.2300(18) . ?
Sn1 Cl2 2.4430(6) . ?
Sn1 Cl1 2.4755(6) . ?
O1 C1 1.325(3) . ?
N1 C7 1.306(3) . ?
N1 C8 1.421(3) . ?
N2 C15 1.319(3) . ?
N2 C16 1.364(3) . ?
C1 C6 1.411(3) . ?
C1 C2 1.412(3) . ?
C2 C3 1.374(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.421(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.426(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(3) . ?
C8 C16 1.424(3) . ?
C9 C10 1.408(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.415(3) . ?
C12 C16 1.419(3) . ?
C13 C14 1.352(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C22 1.389(3) . ?
C17 C18 1.395(3) . ?
C18 C19 1.391(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 H22 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
O1 Sn1 C17 102.82(7) . . ?
O1 Sn1 N1 87.13(6) . . ?
C17 Sn1 N1 170.05(7) . . ?
O1 Sn1 N2 161.49(7) . . ?
C17 Sn1 N2 95.57(7) . . ?
N1 Sn1 N2 74.48(7) . . ?
O1 Sn1 Cl2 90.88(5) . . ?
C17 Sn1 Cl2 96.79(6) . . ?
N1 Sn1 Cl2 83.12(5) . . ?
N2 Sn1 Cl2 89.06(5) . . ?
O1 Sn1 Cl1 89.18(5) . . ?
C17 Sn1 Cl1 96.02(6) . . ?
N1 Sn1 Cl1 83.75(5) . . ?
N2 Sn1 Cl1 86.73(5) . . ?
Cl2 Sn1 Cl1 166.85(2) . . ?
C1 O1 Sn1 130.04(14) . . ?
C7 N1 C8 121.05(19) . . ?
C7 N1 Sn1 123.08(14) . . ?
C8 N1 Sn1 115.62(14) . . ?
C15 N2 C16 120.45(19) . . ?
C15 N2 Sn1 123.92(16) . . ?
C16 N2 Sn1 115.61(14) . . ?
O1 C1 C6 124.33(19) . . ?
O1 C1 C2 117.0(2) . . ?
C6 C1 C2 118.7(2) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.3(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.00(19) . . ?
C1 C6 C7 125.7(2) . . ?
C5 C6 C7 115.3(2) . . ?
N1 C7 C6 127.8(2) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
C9 C8 N1 126.1(2) . . ?
C9 C8 C16 118.6(2) . . ?
N1 C8 C16 115.38(19) . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 124.0(2) . . ?
C11 C12 C16 118.7(2) . . ?
C13 C12 C16 117.2(2) . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.3(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C14 122.1(2) . . ?
N2 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N2 C16 C12 120.5(2) . . ?
N2 C16 C8 118.89(19) . . ?
C12 C16 C8 120.6(2) . . ?
C22 C17 C18 118.9(2) . . ?
C22 C17 Sn1 121.09(17) . . ?
C18 C17 Sn1 119.88(17) . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.3(2) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?

_refine_diff_density_max         0.689
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-2




_database_code_depnum_ccdc_archive 'CCDC 1002912'
#######################################################################
#
#                 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_RHS015_0m_a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H25 Cl2 N3 O Sn, C H2 Cl2'
_chemical_formula_sum            'C27 H27 Cl4 N3 O Sn'
_chemical_formula_weight         670.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.4970(6)
_cell_length_b                   11.2897(7)
_cell_length_c                   12.8081(8)
_cell_angle_alpha                79.475(2)
_cell_angle_beta                 85.523(2)
_cell_angle_gamma                89.286(1)
_cell_volume                     1346.04(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      3.520
_cell_measurement_theta_max      69.759

_exptl_crystal_description       slab
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   0.248
_exptl_transmission_factor_max   0.699
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    11.415
_shelx_estimated_absorpt_T_min   0.155
_shelx_estimated_absorpt_T_max   0.599
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2013b)'
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_T_max  0.60


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            19798
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.520
_diffrn_reflns_theta_max         69.781
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4970
_reflns_number_gt                4858
_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       'APEX2 (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2013a)'
_computing_data_reduction        'SAINT  (Bruker AXS, 2013a)'
_computing_structure_solution    'SHELXT (Bruker AXS 2013c)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker AXS, 2008)'


_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. H-atoms were placed in
calculated positions (C---H = 0.95 - 0.98 Å) and included as riding
contributions with isotropic displacement parameters 1.2 - 1.5 times those
of the attached carbon atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0197P)²+0.6733P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4970
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0473
_refine_ls_wR_factor_gt          0.0469
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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_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 0.22174(2) 0.26637(2) 0.16442(2) 0.01319(5) Uani 1 1 d . . . . .
Cl1 Cl 0.05907(4) 0.12366(4) 0.28838(3) 0.01725(9) Uani 1 1 d . . . . .
Cl2 Cl 0.34202(4) 0.42009(4) 0.02522(3) 0.01865(9) Uani 1 1 d . . . . .
O1 O 0.19252(13) 0.39355(11) 0.25810(10) 0.0171(3) Uani 1 1 d . . . . .
N1 N 0.02824(15) 0.32596(13) 0.09202(12) 0.0142(3) Uani 1 1 d . . . . .
N2 N 0.20388(15) 0.15576(13) 0.03740(12) 0.0153(3) Uani 1 1 d . . . . .
N3 N -0.00456(16) 0.70236(14) 0.42920(12) 0.0185(3) Uani 1 1 d . . . . .
C1 C 0.08671(18) 0.46974(15) 0.26709(14) 0.0145(3) Uani 1 1 d . . . . .
C2 C 0.09348(18) 0.54250(15) 0.34272(14) 0.0156(4) Uani 1 1 d . . . . .
H2 H 0.1706 0.5336 0.3865 0.019 Uiso 1 1 calc R U . . .
C3 C -0.01164(19) 0.63004(16) 0.35667(14) 0.0167(4) Uani 1 1 d . . . . .
C4 C -0.12712(19) 0.64037(16) 0.28980(15) 0.0183(4) Uani 1 1 d . . . . .
H4 H -0.1993 0.6980 0.2969 0.022 Uiso 1 1 calc R U . . .
C5 C -0.13383(19) 0.56849(16) 0.21666(15) 0.0176(4) Uani 1 1 d . . . . .
H5 H -0.2116 0.5775 0.1735 0.021 Uiso 1 1 calc R U . . .
C6 C -0.02986(18) 0.47970(15) 0.20110(14) 0.0153(3) Uani 1 1 d . . . . .
C7 C -0.05130(18) 0.41333(15) 0.12180(14) 0.0156(4) Uani 1 1 d . . . . .
H7 H -0.1333 0.4332 0.0843 0.019 Uiso 1 1 calc R U . . .
C8 C -0.01258(18) 0.26492(15) 0.01279(14) 0.0151(3) Uani 1 1 d . . . . .
C9 C -0.13514(19) 0.28334(16) -0.03963(15) 0.0178(4) Uani 1 1 d . . . . .
H9 H -0.2021 0.3409 -0.0214 0.021 Uiso 1 1 calc R U . . .
C10 C -0.1618(2) 0.21805(17) -0.11942(15) 0.0196(4) Uani 1 1 d . . . . .
H10 H -0.2469 0.2325 -0.1541 0.024 Uiso 1 1 calc R U . . .
C11 C -0.06898(19) 0.13416(16) -0.14881(14) 0.0180(4) Uani 1 1 d . . . . .
H11 H -0.0893 0.0915 -0.2033 0.022 Uiso 1 1 calc R U . . .
C12 C 0.05730(19) 0.11172(16) -0.09729(14) 0.0166(4) Uani 1 1 d . . . . .
C13 C 0.16044(19) 0.02815(16) -0.12295(14) 0.0181(4) Uani 1 1 d . . . . .
H13 H 0.1463 -0.0166 -0.1773 0.022 Uiso 1 1 calc R U . . .
C14 C 0.2810(2) 0.01160(16) -0.06962(15) 0.0196(4) Uani 1 1 d . . . . .
H14 H 0.3513 -0.0435 -0.0874 0.024 Uiso 1 1 calc R U . . .
C15 C 0.29899(19) 0.07712(16) 0.01145(15) 0.0183(4) Uani 1 1 d . . . . .
H15 H 0.3820 0.0647 0.0489 0.022 Uiso 1 1 calc R U . . .
C16 C 0.08449(18) 0.17629(15) -0.01605(14) 0.0150(3) Uani 1 1 d . . . . .
C17 C 0.41093(18) 0.18583(16) 0.22643(14) 0.0167(4) Uani 1 1 d . . . . .
C18 C 0.4075(2) 0.07168(17) 0.29070(16) 0.0216(4) Uani 1 1 d . . . . .
H18 H 0.3224 0.0262 0.3019 0.026 Uiso 1 1 calc R U . . .
C19 C 0.5275(2) 0.02358(18) 0.33873(16) 0.0249(4) Uani 1 1 d . . . . .
H19 H 0.5238 -0.0544 0.3820 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6518(2) 0.08901(18) 0.32355(15) 0.0231(4) Uani 1 1 d . . . . .
H20 H 0.7328 0.0569 0.3577 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6580(2) 0.20126(18) 0.25847(17) 0.0245(4) Uani 1 1 d . . . . .
H21 H 0.7438 0.2457 0.2471 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5386(2) 0.24948(17) 0.20943(16) 0.0207(4) Uani 1 1 d . . . . .
H22 H 0.5440 0.3262 0.1641 0.025 Uiso 1 1 calc R U . . .
C23 C 0.1094(2) 0.69365(17) 0.50109(15) 0.0197(4) Uani 1 1 d . . . . .
H23A H 0.1397 0.6086 0.5189 0.024 Uiso 1 1 calc R U . . .
H23B H 0.0734 0.7194 0.5681 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2363(2) 0.7715(2) 0.45170(18) 0.0298(5) Uani 1 1 d . . . . .
H24A H 0.2726 0.7461 0.3855 0.045 Uiso 1 1 calc R U . . .
H24B H 0.3105 0.7622 0.5017 0.045 Uiso 1 1 calc R U . . .
H24C H 0.2075 0.8561 0.4362 0.045 Uiso 1 1 calc R U . . .
C25 C -0.1063(2) 0.80164(17) 0.43482(16) 0.0224(4) Uani 1 1 d . . . . .
H25A H -0.1248 0.8408 0.3615 0.027 Uiso 1 1 calc R U . . .
H25B H -0.0632 0.8626 0.4691 0.027 Uiso 1 1 calc R U . . .
C26 C -0.2460(2) 0.76076(19) 0.49632(16) 0.0273(4) Uani 1 1 d . . . . .
H26A H -0.2945 0.7072 0.4585 0.041 Uiso 1 1 calc R U . . .
H26B H -0.3053 0.8312 0.5024 0.041 Uiso 1 1 calc R U . . .
H26C H -0.2283 0.7175 0.5676 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4696(2) 0.58039(19) 0.23618(17) 0.0274(4) Uani 1 1 d . . . . .
H27A H 0.3676 0.5756 0.2265 0.033 Uiso 1 1 calc R U . . .
H27B H 0.5219 0.5395 0.1830 0.033 Uiso 1 1 calc R U . . .
Cl3 Cl 0.52199(5) 0.73394(4) 0.21411(4) 0.02848(11) Uani 1 1 d . . . . .
Cl4 Cl 0.50258(6) 0.50607(5) 0.36530(4) 0.03529(12) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O1 2.0361(12) . ?
Sn1 C17 2.1457(18) . ?
Sn1 N1 2.1673(15) . ?
Sn1 N2 2.2417(15) . ?
Sn1 Cl2 2.4692(4) . ?
Sn1 Cl1 2.4995(4) . ?
O1 C1 1.326(2) . ?
N1 C7 1.328(2) . ?
N1 C8 1.407(2) . ?
N2 C15 1.325(2) . ?
N2 C16 1.366(2) . ?
N3 C3 1.350(2) . ?
N3 C23 1.466(2) . ?
N3 C25 1.479(2) . ?
C1 C2 1.385(3) . ?
C1 C6 1.435(3) . ?
C2 C3 1.420(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.434(3) . ?
C4 C5 1.352(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.427(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 C16 1.431(2) . ?
C9 C10 1.404(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.413(3) . ?
C12 C16 1.416(3) . ?
C13 C14 1.372(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.402(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.396(3) . ?
C17 C22 1.399(3) . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.526(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.521(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Cl4 1.762(2) . ?
C27 Cl3 1.776(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 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
O1 Sn1 C17 98.63(6) . . ?
O1 Sn1 N1 88.96(5) . . ?
C17 Sn1 N1 172.14(6) . . ?
O1 Sn1 N2 163.55(5) . . ?
C17 Sn1 N2 97.61(6) . . ?
N1 Sn1 N2 74.91(5) . . ?
O1 Sn1 Cl2 88.76(4) . . ?
C17 Sn1 Cl2 95.93(5) . . ?
N1 Sn1 Cl2 86.23(4) . . ?
N2 Sn1 Cl2 87.02(4) . . ?
O1 Sn1 Cl1 91.32(4) . . ?
C17 Sn1 Cl1 94.70(5) . . ?
N1 Sn1 Cl1 83.02(4) . . ?
N2 Sn1 Cl1 89.90(4) . . ?
Cl2 Sn1 Cl1 169.243(15) . . ?
C1 O1 Sn1 130.48(11) . . ?
C7 N1 C8 120.75(15) . . ?
C7 N1 Sn1 122.57(12) . . ?
C8 N1 Sn1 116.66(11) . . ?
C15 N2 C16 120.16(16) . . ?
C15 N2 Sn1 125.24(12) . . ?
C16 N2 Sn1 114.60(11) . . ?
C3 N3 C23 122.48(15) . . ?
C3 N3 C25 121.38(16) . . ?
C23 N3 C25 115.97(15) . . ?
O1 C1 C2 117.13(16) . . ?
O1 C1 C6 122.55(16) . . ?
C2 C1 C6 120.31(16) . . ?
C1 C2 C3 121.85(17) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
N3 C3 C2 122.11(17) . . ?
N3 C3 C4 120.31(16) . . ?
C2 C3 C4 117.57(16) . . ?
C5 C4 C3 120.35(17) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 123.24(17) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C7 C6 C5 116.33(16) . . ?
C7 C6 C1 126.99(16) . . ?
C5 C6 C1 116.67(16) . . ?
N1 C7 C6 128.33(17) . . ?
N1 C7 H7 115.8 . . ?
C6 C7 H7 115.8 . . ?
C9 C8 N1 126.47(16) . . ?
C9 C8 C16 117.78(16) . . ?
N1 C8 C16 115.75(15) . . ?
C8 C9 C10 120.82(17) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 122.02(17) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 119.29(17) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 123.49(17) . . ?
C11 C12 C16 119.11(17) . . ?
C13 C12 C16 117.40(17) . . ?
C14 C13 C12 120.15(17) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.11(17) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C14 122.04(17) . . ?
N2 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N2 C16 C12 121.11(16) . . ?
N2 C16 C8 117.91(16) . . ?
C12 C16 C8 120.98(16) . . ?
C18 C17 C22 118.33(17) . . ?
C18 C17 Sn1 120.68(13) . . ?
C22 C17 Sn1 120.85(13) . . ?
C19 C18 C17 120.80(18) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.16(18) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.87(18) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.23(18) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.57(18) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
N3 C23 C24 112.02(16) . . ?
N3 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N3 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 113.49(16) . . ?
N3 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N3 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl4 C27 Cl3 111.39(12) . . ?
Cl4 C27 H27A 109.4 . . ?
Cl3 C27 H27A 109.4 . . ?
Cl4 C27 H27B 109.4 . . ?
Cl3 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-2



_database_code_depnum_ccdc_archive 'CCDC 1002913'
#######################################################################
#
#                 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_rhs012_0m_a_sq_s

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H15 Br Cl2 N2 O Sn'
_chemical_formula_sum            'C22 H15 Br Cl2 N2 O Sn'
_chemical_formula_weight         592.86

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'
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'

_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                   23.2013(8)
_cell_length_b                   10.8280(4)
_cell_length_c                   28.3103(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.767(2)
_cell_angle_gamma                90
_cell_volume                     7029.1(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9551
_cell_measurement_theta_min      2.4602
_cell_measurement_theta_max      30.4653

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             3456
_exptl_transmission_factor_min   0.77
_exptl_transmission_factor_max   0.97
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.039
_shelx_estimated_absorpt_T_min   0.611
_shelx_estimated_absorpt_T_max   0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2013b)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.3660
_diffrn_reflns_number            129329
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21467
_reflns_number_gt                15701
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX2 (Bruker AXS, 2013)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2013a)'
_computing_data_reduction        'SAINT (Bruker AXS, 2013a)'
_computing_structure_solution    'SHELXT (Bruker AXS 2013c)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker AXS, 2008)'

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. H-atoms were placed in 
calculated positions (C---H = 0.95 - 0.98 Å) and included as riding 
contributions with isotropic displacement parameters 1.2 - 1.5 times those 
of the attached carbon atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0299P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21467
_refine_ls_number_parameters     784
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.90014(2) 0.93797(2) 0.08707(2) 0.02048(5) Uani 1 1 d . U . . .
Br1 Br 0.97713(2) 0.46781(3) -0.08818(2) 0.04164(9) Uani 1 1 d . U . . .
Cl1 Cl 0.93745(3) 0.74540(6) 0.12762(3) 0.02624(15) Uani 1 1 d . U . . .
Cl2 Cl 0.88639(3) 1.13520(7) 0.04350(3) 0.02887(16) Uani 1 1 d . U . . .
O1 O 0.86753(8) 0.84713(19) 0.02599(7) 0.0277(5) Uani 1 1 d . U . . .
N1 N 0.98575(10) 0.9262(2) 0.06065(8) 0.0214(5) Uani 1 1 d . U . . .
N2 N 0.96238(10) 1.0444(2) 0.13964(8) 0.0220(5) Uani 1 1 d . U . . .
C1 C 0.89453(13) 0.7641(3) 0.00253(10) 0.0237(6) Uani 1 1 d . U . . .
C2 C 0.86010(13) 0.6752(3) -0.02461(11) 0.0299(7) Uani 1 1 d . U . . .
H2 H 0.8192 0.6745 -0.0242 0.036 Uiso 1 1 calc R U . . .
C3 C 0.88373(14) 0.5890(3) -0.05183(11) 0.0312(7) Uani 1 1 d . U . . .
H3 H 0.8595 0.5299 -0.0700 0.037 Uiso 1 1 calc R U . . .
C4 C 0.94373(14) 0.5896(3) -0.05240(10) 0.0297(7) Uani 1 1 d . U . . .
C5 C 0.97915(13) 0.6741(3) -0.02618(10) 0.0261(6) Uani 1 1 d . U . . .
H5 H 1.0199 0.6730 -0.0270 0.031 Uiso 1 1 calc R U . . .
C6 C 0.95552(12) 0.7631(3) 0.00216(10) 0.0232(6) Uani 1 1 d . U . . .
C7 C 0.99622(12) 0.8437(3) 0.02936(10) 0.0224(6) Uani 1 1 d . U . . .
H7 H 1.0356 0.8368 0.0242 0.027 Uiso 1 1 calc R U . . .
C8 C 1.03176(12) 0.9960(3) 0.08712(10) 0.0214(6) Uani 1 1 d . U . . .
C9 C 1.08661(13) 1.0107(3) 0.07572(11) 0.0275(6) Uani 1 1 d . U . . .
H9 H 1.0965 0.9722 0.0479 0.033 Uiso 1 1 calc R U . . .
C10 C 1.12872(13) 1.0829(3) 0.10497(11) 0.0303(7) Uani 1 1 d . U . . .
H10 H 1.1665 1.0921 0.0963 0.036 Uiso 1 1 calc R U . . .
C11 C 1.11626(13) 1.1395(3) 0.14528(11) 0.0290(7) Uani 1 1 d . U . . .
H11 H 1.1454 1.1860 0.1648 0.035 Uiso 1 1 calc R U . . .
C12 C 1.06002(12) 1.1286(3) 0.15774(11) 0.0250(6) Uani 1 1 d . U . . .
C13 C 1.04332(14) 1.1839(3) 0.19886(11) 0.0308(7) Uani 1 1 d . U . . .
H13 H 1.0708 1.2307 0.2199 0.037 Uiso 1 1 calc R U . . .
C14 C 0.98778(14) 1.1701(3) 0.20839(12) 0.0351(8) Uani 1 1 d . U . . .
H14 H 0.9763 1.2084 0.2357 0.042 Uiso 1 1 calc R U . . .
C15 C 0.94807(13) 1.0994(3) 0.17779(11) 0.0308(7) Uani 1 1 d . U . . .
H15 H 0.9094 1.0906 0.1846 0.037 Uiso 1 1 calc R U . . .
C16 C 1.01775(12) 1.0562(2) 0.12849(10) 0.0210(6) Uani 1 1 d . U . . .
C17 C 0.82359(12) 0.9452(3) 0.12095(10) 0.0253(6) Uani 1 1 d . U . . .
C18 C 0.81113(17) 0.8502(4) 0.15029(15) 0.0546(11) Uani 1 1 d . U . . .
H18 H 0.8379 0.7838 0.1569 0.066 Uiso 1 1 calc R U . . .
C19 C 0.76010(17) 0.8504(4) 0.17025(15) 0.0535(11) Uani 1 1 d . U . . .
H19 H 0.7525 0.7846 0.1906 0.064 Uiso 1 1 calc R U . . .
C20 C 0.72109(14) 0.9433(4) 0.16098(12) 0.0404(8) Uani 1 1 d . U . . .
H20 H 0.6858 0.9427 0.1742 0.048 Uiso 1 1 calc R U . . .
C21 C 0.73326(19) 1.0377(5) 0.13230(18) 0.0789(17) Uani 1 1 d . U . . .
H21 H 0.7063 1.1037 0.1257 0.095 Uiso 1 1 calc R U . . .
C22 C 0.78438(17) 1.0387(4) 0.11265(16) 0.0614(13) Uani 1 1 d . U . . .
H22 H 0.7922 1.1060 0.0930 0.074 Uiso 1 1 calc R U . . .
Sn2 Sn 0.27333(2) 0.53352(2) 0.18423(2) 0.02103(5) Uani 1 1 d . U . . .
Br2 Br 0.33675(2) 0.68156(4) -0.06419(2) 0.05057(11) Uani 1 1 d . U . . .
Cl3 Cl 0.25164(3) 0.33521(7) 0.14202(3) 0.02789(16) Uani 1 1 d . U . . .
Cl4 Cl 0.31620(3) 0.72390(6) 0.22218(3) 0.02754(15) Uani 1 1 d . U . . .
O2 O 0.24332(9) 0.62543(19) 0.12204(7) 0.0283(5) Uani 1 1 d . U . . .
N3 N 0.35830(10) 0.5220(2) 0.15796(8) 0.0220(5) Uani 1 1 d . U . . .
N4 N 0.33239(10) 0.4297(2) 0.24030(8) 0.0215(5) Uani 1 1 d . U . . .
C23 C 0.26531(12) 0.6311(3) 0.08166(10) 0.0246(6) Uani 1 1 d . U . . .
C24 C 0.22976(13) 0.6783(3) 0.04072(11) 0.0282(7) Uani 1 1 d . U . . .
H24 H 0.1906 0.7008 0.0428 0.034 Uiso 1 1 calc R U . . .
C25 C 0.25023(15) 0.6924(3) -0.00192(11) 0.0336(7) Uani 1 1 d . U . . .
H25 H 0.2256 0.7258 -0.0288 0.040 Uiso 1 1 calc R U . . .
C26 C 0.30708(14) 0.6578(3) -0.00587(11) 0.0312(7) Uani 1 1 d . U . . .
C27 C 0.34301(14) 0.6096(3) 0.03237(10) 0.0266(6) Uani 1 1 d . U . . .
H27 H 0.3816 0.5861 0.0291 0.032 Uiso 1 1 calc R U . . .
C28 C 0.32319(13) 0.5944(3) 0.07683(10) 0.0235(6) Uani 1 1 d . U . . .
C29 C 0.36579(13) 0.5471(3) 0.11440(10) 0.0240(6) Uani 1 1 d . U . . .
H29 H 0.4036 0.5323 0.1067 0.029 Uiso 1 1 calc R U . . .
C30 C 0.40508(12) 0.4744(3) 0.19087(10) 0.0240(6) Uani 1 1 d . U . . .
C31 C 0.46270(13) 0.4747(3) 0.18517(11) 0.0322(7) Uani 1 1 d . U . . .
H31 H 0.4742 0.5130 0.1579 0.039 Uiso 1 1 calc R U . . .
C32 C 0.50480(14) 0.4189(3) 0.21933(12) 0.0393(8) Uani 1 1 d . U . . .
H32 H 0.5445 0.4196 0.2146 0.047 Uiso 1 1 calc R U . . .
C33 C 0.49037(14) 0.3637(3) 0.25914(11) 0.0331(7) Uani 1 1 d . U . . .
H33 H 0.5196 0.3240 0.2811 0.040 Uiso 1 1 calc R U . . .
C34 C 0.43223(13) 0.3653(3) 0.26789(10) 0.0252(6) Uani 1 1 d . U . . .
C35 C 0.41312(13) 0.3135(3) 0.30851(10) 0.0265(6) Uani 1 1 d . U . . .
H35 H 0.4403 0.2731 0.3320 0.032 Uiso 1 1 calc R U . . .
C36 C 0.35592(13) 0.3211(3) 0.31435(11) 0.0270(6) Uani 1 1 d . U . . .
H36 H 0.3430 0.2861 0.3417 0.032 Uiso 1 1 calc R U . . .
C37 C 0.31654(13) 0.3811(3) 0.27947(10) 0.0252(6) Uani 1 1 d . U . . .
H37 H 0.2769 0.3873 0.2840 0.030 Uiso 1 1 calc R U . . .
C38 C 0.38924(12) 0.4229(2) 0.23360(10) 0.0202(6) Uani 1 1 d . U . . .
C39 C 0.19694(12) 0.5379(2) 0.21789(10) 0.0225(6) Uani 1 1 d . U . . .
C40 C 0.19888(13) 0.5935(3) 0.26302(10) 0.0264(6) Uani 1 1 d . U . . .
H40 H 0.2342 0.6291 0.2785 0.032 Uiso 1 1 calc R U . . .
C41 C 0.14971(14) 0.5966(3) 0.28499(11) 0.0291(7) Uani 1 1 d . U . . .
H41 H 0.1517 0.6321 0.3159 0.035 Uiso 1 1 calc R U . . .
C42 C 0.09740(14) 0.5481(3) 0.26220(12) 0.0325(7) Uani 1 1 d . U . . .
H42 H 0.0636 0.5505 0.2773 0.039 Uiso 1 1 calc R U . . .
C43 C 0.09489(13) 0.4964(3) 0.21739(12) 0.0314(7) Uani 1 1 d . U . . .
H43 H 0.0589 0.4653 0.2013 0.038 Uiso 1 1 calc R U . . .
C44 C 0.14470(13) 0.4895(3) 0.19566(11) 0.0273(6) Uani 1 1 d . U . . .
H44 H 0.1428 0.4511 0.1653 0.033 Uiso 1 1 calc R U . . .
Sn3 Sn 0.45239(2) 0.26569(2) 0.90894(2) 0.02735(5) Uani 1 1 d . U . . .
Br3 Br 0.75101(2) -0.02580(3) 0.97097(2) 0.03829(9) Uani 1 1 d . U . . .
Cl5 Cl 0.42406(4) 0.04628(7) 0.90045(3) 0.0449(2) Uani 1 1 d . U . . .
Cl6 Cl 0.48718(4) 0.47172(7) 0.93425(3) 0.03524(18) Uani 1 1 d . U . . .
O3 O 0.52888(9) 0.2277(2) 0.88497(8) 0.0340(5) Uani 1 1 d . U . . .
N5 N 0.49548(10) 0.2057(2) 0.98006(9) 0.0262(5) Uani 1 1 d . U . . .
N6 N 0.38451(11) 0.2815(2) 0.95679(10) 0.0302(6) Uani 1 1 d . U . . .
C45 C 0.57408(13) 0.1617(3) 0.90465(11) 0.0272(6) Uani 1 1 d . U . . .
C46 C 0.61759(13) 0.1353(3) 0.87652(11) 0.0305(7) Uani 1 1 d . U . . .
H46 H 0.6114 0.1575 0.8437 0.037 Uiso 1 1 calc R U . . .
C47 C 0.66898(14) 0.0779(3) 0.89552(12) 0.0321(7) Uani 1 1 d . U . . .
H47 H 0.6981 0.0627 0.8760 0.038 Uiso 1 1 calc R U . . .
C48 C 0.67824(13) 0.0421(3) 0.94367(12) 0.0297(7) Uani 1 1 d . U . . .
C49 C 0.63568(13) 0.0608(3) 0.97153(12) 0.0293(7) Uani 1 1 d . U . . .
H49 H 0.6417 0.0330 1.0037 0.035 Uiso 1 1 calc R U . . .
C50 C 0.58299(12) 0.1210(3) 0.95310(11) 0.0255(6) Uani 1 1 d . U . . .
C51 C 0.54401(13) 0.1443(3) 0.98719(11) 0.0272(6) Uani 1 1 d . U . . .
H51 H 0.5551 0.1110 1.0183 0.033 Uiso 1 1 calc R U . . .
C52 C 0.46269(13) 0.2236(3) 1.01805(11) 0.0266(6) Uani 1 1 d . U . . .
C53 C 0.48276(14) 0.2069(3) 1.06575(11) 0.0307(7) Uani 1 1 d . U . . .
H53 H 0.5224 0.1853 1.0758 0.037 Uiso 1 1 calc R U . . .
C54 C 0.44494(15) 0.2214(3) 1.09997(12) 0.0346(7) Uani 1 1 d . U . . .
H54 H 0.4595 0.2080 1.1328 0.042 Uiso 1 1 calc R U . . .
C55 C 0.38831(14) 0.2540(3) 1.08702(12) 0.0323(7) Uani 1 1 d . U . . .
H55 H 0.3635 0.2622 1.1106 0.039 Uiso 1 1 calc R U . . .
C56 C 0.36620(13) 0.2758(3) 1.03849(12) 0.0289(7) Uani 1 1 d . U . . .
C57 C 0.30786(14) 0.3103(3) 1.02205(13) 0.0361(8) Uani 1 1 d . U . . .
H57 H 0.2814 0.3223 1.0442 0.043 Uiso 1 1 calc R U . . .
C58 C 0.28955(14) 0.3263(3) 0.97434(14) 0.0419(9) Uani 1 1 d . U . . .
H58 H 0.2501 0.3468 0.9630 0.050 Uiso 1 1 calc R U . . .
C59 C 0.32899(14) 0.3124(3) 0.94236(13) 0.0376(8) Uani 1 1 d . U . . .
H59 H 0.3160 0.3253 0.9093 0.045 Uiso 1 1 calc R U . . .
C60 C 0.40389(13) 0.2623(3) 1.00411(11) 0.0268(6) Uani 1 1 d . U . . .
C61 C 0.40079(13) 0.3248(3) 0.84371(11) 0.0310(7) Uani 1 1 d . U . . .
C62 C 0.39186(15) 0.2473(3) 0.80428(12) 0.0379(8) Uani 1 1 d . U . . .
H62 H 0.4099 0.1684 0.8058 0.046 Uiso 1 1 calc R U . . .
C63 C 0.35685(17) 0.2841(4) 0.76273(13) 0.0502(10) Uani 1 1 d . U . . .
H63 H 0.3513 0.2303 0.7359 0.060 Uiso 1 1 calc R U . . .
C64 C 0.33017(16) 0.3967(5) 0.75977(14) 0.0564(11) Uani 1 1 d . U . . .
H64 H 0.3062 0.4209 0.7310 0.068 Uiso 1 1 calc R U . . .
C65 C 0.33806(17) 0.4759(4) 0.79878(16) 0.0547(11) Uani 1 1 d . U . . .
H65 H 0.3191 0.5539 0.7970 0.066 Uiso 1 1 calc R U . . .
C66 C 0.37406(15) 0.4403(3) 0.84061(14) 0.0431(9) Uani 1 1 d . U . . .
H66 H 0.3804 0.4951 0.8671 0.052 Uiso 1 1 calc R U . . .


_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 O1 2.0326(19) . ?
Sn1 C17 2.144(3) . ?
Sn1 N2 2.230(2) . ?
Sn1 N1 2.230(2) . ?
Sn1 Cl2 2.4626(7) . ?
Sn1 Cl1 2.4723(7) . ?
Br1 C4 1.899(3) . ?
O1 C1 1.330(3) . ?
N1 C7 1.306(3) . ?
N1 C8 1.424(3) . ?
N2 C15 1.320(4) . ?
N2 C16 1.375(3) . ?
C1 C2 1.402(4) . ?
C1 C6 1.417(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(4) . ?
C5 C6 1.417(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.423(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(4) . ?
C8 C16 1.421(4) . ?
C9 C10 1.416(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.364(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.415(4) . ?
C12 C16 1.419(4) . ?
C13 C14 1.364(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C22 1.358(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.387(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.352(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.361(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Sn2 O2 2.0497(19) . ?
Sn2 C39 2.137(3) . ?
Sn2 N3 2.214(2) . ?
Sn2 N4 2.236(2) . ?
Sn2 Cl4 2.4631(7) . ?
Sn2 Cl3 2.4717(7) . ?
Br2 C26 1.900(3) . ?
O2 C23 1.322(3) . ?
N3 C29 1.300(4) . ?
N3 C30 1.416(3) . ?
N4 C37 1.329(3) . ?
N4 C38 1.363(3) . ?
C23 C24 1.412(4) . ?
C23 C28 1.427(4) . ?
C24 C25 1.372(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.365(4) . ?
C27 C28 1.414(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.432(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(4) . ?
C30 C38 1.430(4) . ?
C31 C32 1.402(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.362(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.408(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(4) . ?
C34 C38 1.425(4) . ?
C35 C36 1.365(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C39 C44 1.381(4) . ?
C39 C40 1.407(4) . ?
C40 C41 1.381(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
Sn3 O3 2.036(2) . ?
Sn3 C61 2.140(3) . ?
Sn3 N5 2.205(2) . ?
Sn3 N6 2.235(2) . ?
Sn3 Cl6 2.4425(8) . ?
Sn3 Cl5 2.4669(9) . ?
Br3 C48 1.895(3) . ?
O3 C45 1.320(3) . ?
N5 C51 1.296(4) . ?
N5 C52 1.422(4) . ?
N6 C59 1.333(4) . ?
N6 C60 1.363(4) . ?
C45 C46 1.407(4) . ?
C45 C50 1.425(4) . ?
C46 C47 1.379(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.369(4) . ?
C49 C50 1.413(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.442(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(4) . ?
C52 C60 1.424(4) . ?
C53 C54 1.412(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.356(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.411(4) . ?
C55 H55 0.9500 . ?
C56 C60 1.412(4) . ?
C56 C57 1.413(4) . ?
C57 C58 1.364(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.390(4) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 C62 1.386(4) . ?
C61 C66 1.392(4) . ?
C62 C63 1.382(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.364(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(5) . ?
C65 H65 0.9500 . ?
C66 H66 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
O1 Sn1 C17 99.89(9) . . ?
O1 Sn1 N2 159.56(8) . . ?
C17 Sn1 N2 100.31(10) . . ?
O1 Sn1 N1 85.53(8) . . ?
C17 Sn1 N1 173.05(10) . . ?
N2 Sn1 N1 74.58(8) . . ?
O1 Sn1 Cl2 89.45(6) . . ?
C17 Sn1 Cl2 98.03(8) . . ?
N2 Sn1 Cl2 84.69(6) . . ?
N1 Sn1 Cl2 86.31(6) . . ?
O1 Sn1 Cl1 92.61(6) . . ?
C17 Sn1 Cl1 94.48(8) . . ?
N2 Sn1 Cl1 88.89(6) . . ?
N1 Sn1 Cl1 80.84(6) . . ?
Cl2 Sn1 Cl1 166.78(2) . . ?
C1 O1 Sn1 127.55(17) . . ?
C7 N1 C8 121.2(2) . . ?
C7 N1 Sn1 122.26(19) . . ?
C8 N1 Sn1 115.31(17) . . ?
C15 N2 C16 120.4(2) . . ?
C15 N2 Sn1 124.2(2) . . ?
C16 N2 Sn1 115.33(18) . . ?
O1 C1 C2 117.7(3) . . ?
O1 C1 C6 123.8(3) . . ?
C2 C1 C6 118.5(3) . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 Br1 119.5(2) . . ?
C3 C4 Br1 119.5(2) . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 C7 124.9(3) . . ?
C5 C6 C7 116.2(3) . . ?
N1 C7 C6 127.6(3) . . ?
N1 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?
C9 C8 C16 118.6(3) . . ?
C9 C8 N1 125.9(3) . . ?
C16 C8 N1 115.5(2) . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 123.5(3) . . ?
C11 C12 C16 119.0(3) . . ?
C13 C12 C16 117.5(3) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N2 C15 C14 122.1(3) . . ?
N2 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
N2 C16 C12 120.3(3) . . ?
N2 C16 C8 119.0(2) . . ?
C12 C16 C8 120.7(3) . . ?
C22 C17 C18 117.6(3) . . ?
C22 C17 Sn1 121.9(2) . . ?
C18 C17 Sn1 120.4(2) . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 118.7(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 121.1(3) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
O2 Sn2 C39 100.13(9) . . ?
O2 Sn2 N3 86.68(8) . . ?
C39 Sn2 N3 172.99(9) . . ?
O2 Sn2 N4 160.95(8) . . ?
C39 Sn2 N4 98.91(9) . . ?
N3 Sn2 N4 74.30(8) . . ?
O2 Sn2 Cl4 91.72(6) . . ?
C39 Sn2 Cl4 95.40(8) . . ?
N3 Sn2 Cl4 82.69(6) . . ?
N4 Sn2 Cl4 87.04(6) . . ?
O2 Sn2 Cl3 89.37(6) . . ?
C39 Sn2 Cl3 96.50(8) . . ?
N3 Sn2 Cl3 85.11(6) . . ?
N4 Sn2 Cl3 87.93(6) . . ?
Cl4 Sn2 Cl3 167.66(2) . . ?
C23 O2 Sn2 129.77(18) . . ?
C29 N3 C30 120.0(2) . . ?
C29 N3 Sn2 124.16(19) . . ?
C30 N3 Sn2 115.60(18) . . ?
C37 N4 C38 119.4(2) . . ?
C37 N4 Sn2 125.03(19) . . ?
C38 N4 Sn2 115.45(17) . . ?
O2 C23 C24 118.2(3) . . ?
O2 C23 C28 124.2(3) . . ?
C24 C23 C28 117.6(3) . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 Br2 118.8(2) . . ?
C25 C26 Br2 120.4(2) . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 119.4(3) . . ?
C27 C28 C29 114.9(3) . . ?
C23 C28 C29 125.6(3) . . ?
N3 C29 C28 127.0(3) . . ?
N3 C29 H29 116.5 . . ?
C28 C29 H29 116.5 . . ?
C31 C30 N3 125.8(3) . . ?
C31 C30 C38 118.8(3) . . ?
N3 C30 C38 115.4(2) . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 121.8(3) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 124.6(3) . . ?
C33 C34 C38 118.4(3) . . ?
C35 C34 C38 117.1(3) . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.0(3) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
N4 C37 C36 122.6(3) . . ?
N4 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
N4 C38 C34 121.4(2) . . ?
N4 C38 C30 118.4(2) . . ?
C34 C38 C30 120.2(3) . . ?
C44 C39 C40 118.7(3) . . ?
C44 C39 Sn2 121.2(2) . . ?
C40 C39 Sn2 120.0(2) . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.4(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 119.5(3) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 120.6(3) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
O3 Sn3 C61 100.03(10) . . ?
O3 Sn3 N5 87.00(9) . . ?
C61 Sn3 N5 172.89(10) . . ?
O3 Sn3 N6 161.43(9) . . ?
C61 Sn3 N6 98.45(11) . . ?
N5 Sn3 N6 74.49(9) . . ?
O3 Sn3 Cl6 90.96(7) . . ?
C61 Sn3 Cl6 95.52(9) . . ?
N5 Sn3 Cl6 85.28(7) . . ?
N6 Sn3 Cl6 89.07(7) . . ?
O3 Sn3 Cl5 90.32(7) . . ?
C61 Sn3 Cl5 95.65(9) . . ?
N5 Sn3 Cl5 83.23(7) . . ?
N6 Sn3 Cl5 86.06(7) . . ?
Cl6 Sn3 Cl5 168.36(3) . . ?
C45 O3 Sn3 130.20(19) . . ?
C51 N5 C52 120.3(3) . . ?
C51 N5 Sn3 123.7(2) . . ?
C52 N5 Sn3 115.45(18) . . ?
C59 N6 C60 119.9(3) . . ?
C59 N6 Sn3 124.8(2) . . ?
C60 N6 Sn3 115.27(19) . . ?
O3 C45 C46 117.6(3) . . ?
O3 C45 C50 124.3(3) . . ?
C46 C45 C50 118.1(3) . . ?
C47 C46 C45 121.5(3) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C46 C47 C48 119.9(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 Br3 119.9(2) . . ?
C47 C48 Br3 119.9(2) . . ?
C48 C49 C50 121.0(3) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C49 C50 C45 119.2(3) . . ?
C49 C50 C51 115.4(3) . . ?
C45 C50 C51 125.2(3) . . ?
N5 C51 C50 127.1(3) . . ?
N5 C51 H51 116.4 . . ?
C50 C51 H51 116.4 . . ?
C53 C52 N5 125.9(3) . . ?
C53 C52 C60 118.6(3) . . ?
N5 C52 C60 115.5(3) . . ?
C52 C53 C54 120.5(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C55 C54 C53 121.4(3) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C60 118.9(3) . . ?
C55 C56 C57 123.5(3) . . ?
C60 C56 C57 117.6(3) . . ?
C58 C57 C56 119.9(3) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C57 C58 C59 119.7(3) . . ?
C57 C58 H58 120.2 . . ?
C59 C58 H58 120.2 . . ?
N6 C59 C58 121.9(3) . . ?
N6 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
N6 C60 C56 121.1(3) . . ?
N6 C60 C52 118.4(3) . . ?
C56 C60 C52 120.5(3) . . ?
C62 C61 C66 118.8(3) . . ?
C62 C61 Sn3 120.6(2) . . ?
C66 C61 Sn3 120.5(3) . . ?
C63 C62 C61 120.5(4) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 120.8(4) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 120.0(4) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 119.6(4) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 120.3(4) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?

_refine_diff_density_max         1.844
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.109

_shelxl_version_number           2013-2




_database_code_depnum_ccdc_archive 'CCDC 1002904'
