# Electronic Supplementary Material (ESI) for Medicinal Chemistry Communications
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
# 
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# 
#  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. 
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#  fide research purposes only. It may contain copyright material 
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data_sa56
_database_code_depnum_ccdc_archive 'CCDC 871299'
#TrackingRef 'deposit.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H11 Br Cl2 N2 O4 S'
_chemical_formula_sum            'C19 H11 Br Cl2 N2 O4 S'
_chemical_formula_weight         514.17

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'
Br Br -0.2901 2.4595 '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'
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'
S S 0.1246 0.1234 '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                   9.2497(7)
_cell_length_b                   10.8904(9)
_cell_length_c                   11.0733(9)
_cell_angle_alpha                84.708(6)
_cell_angle_beta                 73.497(6)
_cell_angle_gamma                69.745(6)
_cell_volume                     1003.34(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12513
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      27.1

_exptl_crystal_description       block
_exptl_crystal_colour            'light brown'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5685
_exptl_absorpt_correction_T_max  0.6274
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12503
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_sigmaI/netI    0.0668
_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       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         25.68
_reflns_number_total             3787
_reflns_number_gt                3029
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1266P)^2^+0.2504P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3787
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1928
_refine_ls_wR_factor_gt          0.1817
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Br1 Br 0.80865(6) 0.05029(7) 0.31083(7) 0.0834(3) Uani 1 1 d . . .
Cl1 Cl 0.11308(14) 0.73774(13) 0.46604(12) 0.0583(4) Uani 1 1 d . . .
Cl2 Cl -0.37742(13) 0.58596(14) 0.45805(12) 0.0597(4) Uani 1 1 d . . .
S1 S 0.57950(11) 0.53898(10) 0.12072(10) 0.0417(3) Uani 1 1 d . . .
N1 N 0.2680(4) 0.6119(3) 0.2084(4) 0.0424(8) Uani 1 1 d . . .
N2 N 0.3888(4) 0.3902(3) 0.2289(3) 0.0426(8) Uani 1 1 d . . .
O1 O 0.1861(4) 0.8322(3) 0.1650(4) 0.0606(10) Uani 1 1 d . . .
O2 O 0.6621(4) 0.2839(4) 0.1591(4) 0.0660(11) Uani 1 1 d . . .
O3 O 0.7973(4) 0.6711(3) 0.0207(3) 0.0533(8) Uani 1 1 d . . .
O4 O 0.7296(4) 0.8906(3) 0.0084(4) 0.0607(9) Uani 1 1 d . . .
C1 C 0.4037(5) 0.5008(4) 0.1925(4) 0.0410(9) Uani 1 1 d . . .
C2 C 0.2922(5) 0.7284(4) 0.1622(4) 0.0479(10) Uani 1 1 d . . .
C3 C 0.4673(5) 0.7038(4) 0.1115(4) 0.0434(9) Uani 1 1 d . . .
C4 C 0.5292(5) 0.2806(4) 0.2125(5) 0.0483(10) Uani 1 1 d . . .
C5 C 0.5239(5) 0.8025(4) 0.0692(4) 0.0471(10) Uani 1 1 d . . .
H5 H 0.4517 0.8884 0.0644 0.057 Uiso 1 1 calc R . .
C6 C 0.6974(6) 0.7779(5) 0.0303(4) 0.0483(10) Uani 1 1 d . . .
C7 C 0.8994(7) 0.8746(7) -0.0241(8) 0.083(2) Uani 1 1 d . . .
H7A H 0.9423 0.8367 0.0475 0.125 Uiso 1 1 calc R . .
H7B H 0.9132 0.9601 -0.0442 0.125 Uiso 1 1 calc R . .
H7C H 0.9569 0.8161 -0.0973 0.125 Uiso 1 1 calc R . .
C11 C 0.1112(5) 0.6057(4) 0.2703(4) 0.0414(9) Uani 1 1 d . . .
C12 C 0.0298(5) 0.6607(4) 0.3881(4) 0.0420(9) Uani 1 1 d . . .
C13 C -0.1206(5) 0.6526(5) 0.4472(4) 0.0495(11) Uani 1 1 d . . .
H13 H -0.1773 0.6896 0.5286 0.059 Uiso 1 1 calc R . .
C14 C -0.1859(5) 0.5908(4) 0.3864(4) 0.0454(10) Uani 1 1 d . . .
C15 C -0.1051(5) 0.5334(5) 0.2696(5) 0.0508(11) Uani 1 1 d . . .
H15 H -0.1510 0.4883 0.2301 0.061 Uiso 1 1 calc R . .
C16 C 0.0443(5) 0.5427(5) 0.2110(4) 0.0496(10) Uani 1 1 d . . .
H16 H 0.1008 0.5055 0.1296 0.059 Uiso 1 1 calc R . .
C21 C 0.4948(5) 0.1589(4) 0.2641(4) 0.0471(10) Uani 1 1 d . . .
C22 C 0.6047(6) 0.0511(5) 0.3049(5) 0.0552(12) Uani 1 1 d . . .
C23 C 0.5658(7) -0.0596(5) 0.3508(5) 0.0629(14) Uani 1 1 d . . .
H23 H 0.6410 -0.1315 0.3798 0.075 Uiso 1 1 calc R . .
C24 C 0.4177(8) -0.0652(5) 0.3544(5) 0.0664(14) Uani 1 1 d . . .
H24 H 0.3914 -0.1414 0.3847 0.080 Uiso 1 1 calc R . .
C25 C 0.3089(7) 0.0392(5) 0.3143(5) 0.0607(13) Uani 1 1 d . . .
H25 H 0.2070 0.0357 0.3165 0.073 Uiso 1 1 calc R . .
C26 C 0.3477(6) 0.1493(5) 0.2708(4) 0.0511(11) Uani 1 1 d . . .
H26 H 0.2704 0.2215 0.2444 0.061 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0379(3) 0.0969(5) 0.0992(5) 0.0333(4) -0.0144(3) -0.0143(3)
Cl1 0.0418(6) 0.0702(8) 0.0677(7) -0.0134(6) -0.0061(5) -0.0281(5)
Cl2 0.0334(6) 0.0766(8) 0.0706(8) 0.0044(6) -0.0037(5) -0.0298(5)
S1 0.0256(5) 0.0469(6) 0.0515(6) -0.0005(4) -0.0052(4) -0.0148(4)
N1 0.0242(16) 0.0404(18) 0.058(2) 0.0010(15) -0.0026(14) -0.0116(13)
N2 0.0283(16) 0.0426(18) 0.053(2) -0.0002(15) -0.0059(14) -0.0117(14)
O1 0.0363(17) 0.0451(18) 0.085(2) 0.0084(16) 0.0012(15) -0.0104(14)
O2 0.0273(16) 0.057(2) 0.099(3) 0.0124(18) -0.0007(16) -0.0117(14)
O3 0.0367(16) 0.0515(19) 0.070(2) -0.0022(15) -0.0059(14) -0.0184(15)
O4 0.0466(19) 0.058(2) 0.082(2) 0.0082(17) -0.0091(17) -0.0314(16)
C1 0.0270(18) 0.048(2) 0.046(2) -0.0009(17) -0.0045(15) -0.0145(16)
C2 0.033(2) 0.046(2) 0.057(3) -0.0020(19) 0.0012(18) -0.0152(18)
C3 0.032(2) 0.046(2) 0.049(2) -0.0025(18) -0.0043(17) -0.0140(17)
C4 0.032(2) 0.046(2) 0.063(3) -0.0011(19) -0.0067(18) -0.0137(18)
C5 0.040(2) 0.043(2) 0.053(2) 0.0028(18) -0.0015(18) -0.0171(18)
C6 0.046(2) 0.052(3) 0.049(2) 0.0035(19) -0.0058(18) -0.026(2)
C7 0.045(3) 0.077(4) 0.134(6) 0.032(4) -0.021(3) -0.039(3)
C11 0.0256(18) 0.043(2) 0.054(2) 0.0016(17) -0.0055(16) -0.0147(16)
C12 0.032(2) 0.042(2) 0.052(2) 0.0010(17) -0.0058(17) -0.0167(17)
C13 0.034(2) 0.059(3) 0.052(2) -0.004(2) -0.0018(18) -0.0177(19)
C14 0.0268(18) 0.052(2) 0.057(2) 0.0085(19) -0.0072(17) -0.0175(17)
C15 0.037(2) 0.057(3) 0.066(3) 0.001(2) -0.016(2) -0.022(2)
C16 0.034(2) 0.059(3) 0.051(2) -0.003(2) -0.0049(18) -0.0138(19)
C21 0.040(2) 0.046(2) 0.046(2) -0.0042(18) 0.0012(17) -0.0131(18)
C22 0.041(2) 0.052(3) 0.056(3) -0.002(2) -0.001(2) -0.005(2)
C23 0.063(3) 0.048(3) 0.061(3) 0.005(2) -0.005(2) -0.010(2)
C24 0.075(4) 0.054(3) 0.067(3) -0.005(2) -0.003(3) -0.029(3)
C25 0.063(3) 0.056(3) 0.068(3) -0.004(2) -0.009(3) -0.032(3)
C26 0.047(3) 0.052(3) 0.051(2) -0.0065(19) -0.0049(19) -0.018(2)

_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
Br1 C22 1.903(5) . ?
Cl1 C12 1.732(5) . ?
Cl2 C14 1.740(4) . ?
S1 C3 1.745(4) . ?
S1 C1 1.767(4) . ?
N1 C2 1.390(6) . ?
N1 C1 1.390(5) . ?
N1 C11 1.440(5) . ?
N2 C1 1.274(6) . ?
N2 C4 1.406(6) . ?
O1 C2 1.210(6) . ?
O2 C4 1.215(6) . ?
O3 C6 1.200(6) . ?
O4 C6 1.346(6) . ?
O4 C7 1.459(6) . ?
C2 C3 1.490(6) . ?
C3 C5 1.345(6) . ?
C4 C21 1.495(6) . ?
C5 C6 1.471(6) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C16 1.376(7) . ?
C11 C12 1.379(6) . ?
C12 C13 1.389(6) . ?
C13 C14 1.367(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(7) . ?
C15 C16 1.384(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.380(7) . ?
C21 C22 1.397(7) . ?
C22 C23 1.388(7) . ?
C23 C24 1.381(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(7) . ?
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
C3 S1 C1 91.0(2) . . ?
C2 N1 C1 116.6(3) . . ?
C2 N1 C11 122.2(3) . . ?
C1 N1 C11 121.2(3) . . ?
C1 N2 C4 117.7(4) . . ?
C6 O4 C7 114.5(4) . . ?
N2 C1 N1 119.5(4) . . ?
N2 C1 S1 129.2(3) . . ?
N1 C1 S1 111.3(3) . . ?
O1 C2 N1 124.4(4) . . ?
O1 C2 C3 126.6(4) . . ?
N1 C2 C3 109.1(4) . . ?
C5 C3 C2 121.1(4) . . ?
C5 C3 S1 126.9(3) . . ?
C2 C3 S1 112.0(3) . . ?
O2 C4 N2 123.9(4) . . ?
O2 C4 C21 124.1(4) . . ?
N2 C4 C21 112.0(4) . . ?
C3 C5 C6 120.1(4) . . ?
C3 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
O3 C6 O4 124.4(4) . . ?
O3 C6 C5 124.4(4) . . ?
O4 C6 C5 111.2(4) . . ?
O4 C7 H7A 109.5 . . ?
O4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 120.4(4) . . ?
C16 C11 N1 119.1(4) . . ?
C12 C11 N1 120.5(4) . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 Cl1 121.3(3) . . ?
C13 C12 Cl1 118.9(4) . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 Cl2 119.0(3) . . ?
C15 C14 Cl2 119.2(4) . . ?
C14 C15 C16 118.7(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C11 C16 C15 120.1(4) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C26 C21 C22 117.0(4) . . ?
C26 C21 C4 119.2(4) . . ?
C22 C21 C4 123.7(4) . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 Br1 116.1(4) . . ?
C21 C22 Br1 122.9(4) . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 122.5(5) . . ?
C25 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?

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
C4 N2 C1 N1 -179.2(4) . . . . ?
C4 N2 C1 S1 0.7(7) . . . . ?
C2 N1 C1 N2 -177.5(4) . . . . ?
C11 N1 C1 N2 2.8(7) . . . . ?
C2 N1 C1 S1 2.6(5) . . . . ?
C11 N1 C1 S1 -177.2(3) . . . . ?
C3 S1 C1 N2 179.4(5) . . . . ?
C3 S1 C1 N1 -0.7(3) . . . . ?
C1 N1 C2 O1 177.4(5) . . . . ?
C11 N1 C2 O1 -2.9(8) . . . . ?
C1 N1 C2 C3 -3.4(6) . . . . ?
C11 N1 C2 C3 176.3(4) . . . . ?
O1 C2 C3 C5 4.0(8) . . . . ?
N1 C2 C3 C5 -175.2(4) . . . . ?
O1 C2 C3 S1 -178.1(5) . . . . ?
N1 C2 C3 S1 2.7(5) . . . . ?
C1 S1 C3 C5 176.6(5) . . . . ?
C1 S1 C3 C2 -1.2(4) . . . . ?
C1 N2 C4 O2 -4.7(8) . . . . ?
C1 N2 C4 C21 177.6(4) . . . . ?
C2 C3 C5 C6 174.4(4) . . . . ?
S1 C3 C5 C6 -3.1(7) . . . . ?
C7 O4 C6 O3 -2.4(8) . . . . ?
C7 O4 C6 C5 176.8(5) . . . . ?
C3 C5 C6 O3 8.2(8) . . . . ?
C3 C5 C6 O4 -171.1(4) . . . . ?
C2 N1 C11 C16 110.6(5) . . . . ?
C1 N1 C11 C16 -69.7(6) . . . . ?
C2 N1 C11 C12 -70.2(6) . . . . ?
C1 N1 C11 C12 109.5(5) . . . . ?
C16 C11 C12 C13 -0.1(7) . . . . ?
N1 C11 C12 C13 -179.3(4) . . . . ?
C16 C11 C12 Cl1 178.7(4) . . . . ?
N1 C11 C12 Cl1 -0.5(6) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
Cl1 C12 C13 C14 -179.4(4) . . . . ?
C12 C13 C14 C15 1.6(7) . . . . ?
C12 C13 C14 Cl2 -177.7(4) . . . . ?
C13 C14 C15 C16 -2.1(7) . . . . ?
Cl2 C14 C15 C16 177.2(4) . . . . ?
C12 C11 C16 C15 -0.4(7) . . . . ?
N1 C11 C16 C15 178.8(4) . . . . ?
C14 C15 C16 C11 1.5(7) . . . . ?
O2 C4 C21 C26 -151.2(5) . . . . ?
N2 C4 C21 C26 26.6(6) . . . . ?
O2 C4 C21 C22 27.8(8) . . . . ?
N2 C4 C21 C22 -154.5(4) . . . . ?
C26 C21 C22 C23 -0.5(7) . . . . ?
C4 C21 C22 C23 -179.4(5) . . . . ?
C26 C21 C22 Br1 -176.6(3) . . . . ?
C4 C21 C22 Br1 4.5(7) . . . . ?
C21 C22 C23 C24 1.2(8) . . . . ?
Br1 C22 C23 C24 177.6(4) . . . . ?
C22 C23 C24 C25 -0.9(8) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
C24 C25 C26 C21 0.9(8) . . . . ?
C22 C21 C26 C25 -0.6(7) . . . . ?
C4 C21 C26 C25 178.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.124