# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_audit_block_doi                 10.5517/cc1j3jkq
_database_code_depnum_ccdc_archive 'CCDC 1403573'
_audit_update_record             
;
2015-06-11 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H19 Cl N2 O2 Sn2'
_chemical_formula_weight         496.12

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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.5613(2)
_cell_length_b                   18.8087(3)
_cell_length_c                   11.8932(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.691(2)
_cell_angle_gamma                90
_cell_volume                     1636.13(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7602
_cell_measurement_theta_min      3.8590
_cell_measurement_theta_max      70.2230

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    25.789
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.027
_exptl_absorpt_correction_T_max  0.184
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0662
_diffrn_reflns_number            16206
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.842
_diffrn_reflns_theta_max         70.652
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3236
_reflns_number_gt                3025
_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       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.37.35'

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1121P)²+1.0859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3236
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1624
_refine_ls_wR_factor_gt          0.1584
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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_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 0.25001(5) 0.16214(2) 0.66513(4) 0.0372(2) Uani 1 1 d . . . . .
Sn2 Sn 0.24826(8) 0.2500 0.93462(5) 0.0442(2) Uani 1 2 d S T P . .
Sn3 Sn 0.22980(8) 0.2500 0.38256(4) 0.0398(2) Uani 1 2 d S T P . .
Cl1 Cl 0.2289(2) 0.38768(8) 0.40714(13) 0.0474(4) Uani 1 1 d . . . . .
N1 N 0.2639(6) 0.13099(19) 0.8692(3) 0.0242(8) Uani 1 1 d . . . . .
N2 N 0.2560(8) 0.2500 0.7626(5) 0.0223(11) Uani 1 2 d S T P . .
N3 N 0.2244(8) 0.2500 0.5476(5) 0.0251(11) Uani 1 2 d S T P . .
O1 O 0.2265(7) 0.1729(2) 1.0977(3) 0.0401(9) Uani 1 1 d . . . . .
O2 O 0.2897(6) 0.0221(2) 0.7349(4) 0.0434(10) Uani 1 1 d . . . . .
C1 C 0.4976(11) 0.2500 0.3576(8) 0.0460(19) Uani 1 2 d S T P . .
H1A H 0.4906 0.2500 0.2742 0.069 Uiso 1 2 calc R U P . .
H1B H 0.5630 0.2925 0.3936 0.069 Uiso 0.5 1 calc R U P . .
H1C H 0.5630 0.2075 0.3936 0.069 Uiso 0.5 1 calc R U P . .
C2 C -0.0344(11) 0.2500 0.2679(8) 0.0445(19) Uani 1 2 d S T P . .
H2A H -0.0240 0.2500 0.1874 0.067 Uiso 1 2 calc R U P . .
H2B H -0.1008 0.2075 0.2816 0.067 Uiso 0.5 1 calc R U P . .
H2C H -0.1008 0.2925 0.2816 0.067 Uiso 0.5 1 calc R U P . .
C3 C 0.5286(8) 0.1388(3) 0.6828(5) 0.0401(12) Uani 1 1 d . . . . .
H3A H 0.5390 0.0961 0.6376 0.060 Uiso 1 1 calc R U . . .
H3B H 0.5873 0.1789 0.6542 0.060 Uiso 1 1 calc R U . . .
H3C H 0.5888 0.1304 0.7650 0.060 Uiso 1 1 calc R U . . .
C4 C -0.0217(7) 0.1257(3) 0.6167(5) 0.0411(12) Uani 1 1 d . . . . .
H4A H -0.0288 0.0828 0.5690 0.062 Uiso 1 1 calc R U . . .
H4B H -0.0626 0.1146 0.6866 0.062 Uiso 1 1 calc R U . . .
H4C H -0.1004 0.1627 0.5720 0.062 Uiso 1 1 calc R U . . .
C5 C 0.5293(10) 0.2500 1.0159(7) 0.0372(16) Uani 1 2 d S T P . .
H5A H 0.5473 0.2500 1.1005 0.056 Uiso 1 2 calc R U P . .
H5B H 0.5859 0.2075 0.9926 0.056 Uiso 0.5 1 calc R U P . .
H5C H 0.5859 0.2925 0.9926 0.056 Uiso 0.5 1 calc R U P . .
C6 C -0.0377(10) 0.2500 0.9035(7) 0.0371(16) Uani 1 2 d S T P . .
H6A H -0.0715 0.2500 0.9778 0.056 Uiso 1 2 calc R U P . .
H6B H -0.0876 0.2925 0.8591 0.056 Uiso 0.5 1 calc R U P . .
H6C H -0.0876 0.2075 0.8591 0.056 Uiso 0.5 1 calc R U P . .
C7 C 0.2224(8) 0.1083(3) 1.1071(5) 0.0361(11) Uani 1 1 d . . . . .
H7 H 0.2062 0.0915 1.1792 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2385(7) 0.0536(3) 1.0250(5) 0.0344(11) Uani 1 1 d . . . . .
C9 C 0.2295(8) -0.0167(3) 1.0650(5) 0.0405(12) Uani 1 1 d . . . . .
H9 H 0.2155 -0.0245 1.1412 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2404(8) -0.0732(3) 0.9967(6) 0.0439(13) Uani 1 1 d . . . . .
H10 H 0.2345 -0.1202 1.0248 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2609(8) -0.0618(3) 0.8827(6) 0.0424(13) Uani 1 1 d . . . . .
H11 H 0.2691 -0.1013 0.8344 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2690(7) 0.0053(3) 0.8422(4) 0.0333(12) Uani 1 1 d . . . . .
C13 C 0.2564(7) 0.0672(3) 0.9129(5) 0.0296(10) Uani 1 1 d . . . . .
C14 C 0.2975(13) -0.0353(4) 0.6566(6) 0.0580(18) Uani 1 1 d . . . . .
H14A H 0.3125 -0.0161 0.5831 0.087 Uiso 1 1 calc R U . . .
H14B H 0.4013 -0.0663 0.6913 0.087 Uiso 1 1 calc R U . . .
H14C H 0.1839 -0.0629 0.6421 0.087 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 N2 2.012(3) . ?
Sn1 C4 2.103(5) . ?
Sn1 C3 2.109(6) . ?
Sn1 N3 2.142(3) . ?
Sn1 N1 2.473(4) . ?
Sn2 N2 2.062(5) . ?
Sn2 C6 2.099(8) . ?
Sn2 C5 2.100(7) . ?
Sn2 N1 2.383(3) . ?
Sn2 N1 2.383(4) 4_565 ?
Sn2 O1 2.461(4) 4_565 ?
Sn2 O1 2.461(4) . ?
Sn3 N3 1.973(5) . ?
Sn3 C2 2.114(8) . ?
Sn3 C1 2.120(8) . ?
Sn3 Cl1 2.6062(15) 4_565 ?
Sn3 Cl1 2.6062(15) . ?
N1 C13 1.314(6) . ?
N2 Sn1 2.012(3) 4_565 ?
N3 Sn1 2.142(3) 4_565 ?
O1 C7 1.220(7) . ?
O2 C12 1.362(7) . ?
O2 C14 1.437(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.445(8) . ?
C7 H7 0.9500 . ?
C8 C13 1.397(8) . ?
C8 C9 1.414(8) . ?
C9 C10 1.353(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.420(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.357(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.454(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 C4 107.7(2) . . ?
N2 Sn1 C3 103.7(2) . . ?
C4 Sn1 C3 147.2(2) . . ?
N2 Sn1 N3 74.19(18) . . ?
C4 Sn1 N3 98.8(2) . . ?
C3 Sn1 N3 98.5(2) . . ?
N2 Sn1 N1 68.91(14) . . ?
C4 Sn1 N1 89.2(2) . . ?
C3 Sn1 N1 93.43(19) . . ?
N3 Sn1 N1 142.93(14) . . ?
N2 Sn2 C6 96.4(3) . . ?
N2 Sn2 C5 100.2(3) . . ?
C6 Sn2 C5 163.4(3) . . ?
N2 Sn2 N1 70.10(10) . . ?
C6 Sn2 N1 94.39(12) . . ?
C5 Sn2 N1 91.27(13) . . ?
N2 Sn2 N1 70.10(10) . 4_565 ?
C6 Sn2 N1 94.39(12) . 4_565 ?
C5 Sn2 N1 91.27(13) . 4_565 ?
N1 Sn2 N1 139.94(19) . 4_565 ?
N2 Sn2 O1 143.77(10) . 4_565 ?
C6 Sn2 O1 82.4(2) . 4_565 ?
C5 Sn2 O1 84.2(2) . 4_565 ?
N1 Sn2 O1 146.10(14) . 4_565 ?
N1 Sn2 O1 73.88(13) 4_565 4_565 ?
N2 Sn2 O1 143.77(10) . . ?
C6 Sn2 O1 82.4(2) . . ?
C5 Sn2 O1 84.2(2) . . ?
N1 Sn2 O1 73.88(14) . . ?
N1 Sn2 O1 146.10(14) 4_565 . ?
O1 Sn2 O1 72.24(19) 4_565 . ?
N3 Sn3 C2 112.8(3) . . ?
N3 Sn3 C1 113.6(3) . . ?
C2 Sn3 C1 133.6(4) . . ?
N3 Sn3 Cl1 83.52(4) . 4_565 ?
C2 Sn3 Cl1 92.49(5) . 4_565 ?
C1 Sn3 Cl1 92.61(5) . 4_565 ?
N3 Sn3 Cl1 83.52(4) . . ?
C2 Sn3 Cl1 92.49(5) . . ?
C1 Sn3 Cl1 92.61(5) . . ?
Cl1 Sn3 Cl1 167.04(7) 4_565 . ?
C13 N1 Sn2 135.9(3) . . ?
C13 N1 Sn1 127.5(3) . . ?
Sn2 N1 Sn1 96.01(14) . . ?
Sn1 N2 Sn1 110.4(2) . 4_565 ?
Sn1 N2 Sn2 124.71(12) . . ?
Sn1 N2 Sn2 124.71(12) 4_565 . ?
Sn3 N3 Sn1 128.91(12) . . ?
Sn3 N3 Sn1 128.91(12) . 4_565 ?
Sn1 N3 Sn1 101.0(2) . 4_565 ?
C7 O1 Sn2 131.8(4) . . ?
C12 O2 C14 117.8(5) . . ?
Sn3 C1 H1A 109.5 . . ?
Sn3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Sn3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Sn3 C2 H2A 109.5 . . ?
Sn3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Sn3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Sn1 C3 H3A 109.5 . . ?
Sn1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Sn1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Sn1 C4 H4A 109.5 . . ?
Sn1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Sn1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Sn2 C5 H5A 109.5 . . ?
Sn2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Sn2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Sn2 C6 H6A 109.5 . . ?
Sn2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Sn2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C8 129.6(5) . . ?
O1 C7 H7 115.2 . . ?
C8 C7 H7 115.2 . . ?
C13 C8 C9 121.2(5) . . ?
C13 C8 C7 124.0(5) . . ?
C9 C8 C7 114.8(5) . . ?
C10 C9 C8 121.2(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.5(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 O2 125.0(5) . . ?
C11 C12 C13 121.6(5) . . ?
O2 C12 C13 113.4(5) . . ?
N1 C13 C8 124.7(5) . . ?
N1 C13 C12 119.1(5) . . ?
C8 C13 C12 116.2(5) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn2 O1 C7 C8 3.5(10) . . . . ?
O1 C7 C8 C13 -2.4(10) . . . . ?
O1 C7 C8 C9 179.4(6) . . . . ?
C13 C8 C9 C10 0.9(9) . . . . ?
C7 C8 C9 C10 179.2(5) . . . . ?
C8 C9 C10 C11 -0.1(9) . . . . ?
C9 C10 C11 C12 -0.2(9) . . . . ?
C10 C11 C12 O2 179.5(5) . . . . ?
C10 C11 C12 C13 -0.2(9) . . . . ?
C14 O2 C12 C11 2.3(9) . . . . ?
C14 O2 C12 C13 -178.0(6) . . . . ?
Sn2 N1 C13 C8 -1.6(8) . . . . ?
Sn1 N1 C13 C8 -170.3(4) . . . . ?
Sn2 N1 C13 C12 179.1(3) . . . . ?
Sn1 N1 C13 C12 10.3(7) . . . . ?
C9 C8 C13 N1 179.3(5) . . . . ?
C7 C8 C13 N1 1.2(9) . . . . ?
C9 C8 C13 C12 -1.3(8) . . . . ?
C7 C8 C13 C12 -179.4(5) . . . . ?
C11 C12 C13 N1 -179.6(5) . . . . ?
O2 C12 C13 N1 0.6(7) . . . . ?
C11 C12 C13 C8 1.0(8) . . . . ?
O2 C12 C13 C8 -178.8(5) . . . . ?

_refine_diff_density_max         2.028
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.279

_shelxl_version_number           2014/6

