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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_3o

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 F3 N O S2'
_chemical_formula_sum            'C22 H18 F3 N O S2'
_chemical_formula_weight         433.49

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'
F F 0.0171 0.0103 '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           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   9.958(2)
_cell_length_b                   14.937(3)
_cell_length_c                   14.131(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.072(3)
_cell_angle_gamma                90.00
_cell_volume                     2019.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2968
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      26.1

_exptl_crystal_description       bulk
_exptl_crystal_colour            yellowish
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12688
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         26.10
_reflns_number_total             3986
_reflns_number_gt                2968
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0679P)²+0.6158P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3986
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3581(3) 0.63785(17) 0.65831(17) 0.0467(6) Uani 1 1 d . . .
C2 C 0.4002(3) 0.71859(18) 0.7075(2) 0.0599(7) Uani 1 1 d . . .
H2 H 0.4688 0.7194 0.7675 0.072 Uiso 1 1 calc R . .
C3 C 0.3378(4) 0.7974(2) 0.6653(2) 0.0708(9) Uani 1 1 d . . .
H3 H 0.3653 0.8515 0.6975 0.085 Uiso 1 1 calc R . .
C4 C 0.2355(4) 0.7971(2) 0.5765(2) 0.0717(9) Uani 1 1 d . . .
H4 H 0.1958 0.8511 0.5501 0.086 Uiso 1 1 calc R . .
C5 C 0.1909(3) 0.7191(2) 0.5259(2) 0.0625(8) Uani 1 1 d . . .
H5 H 0.1212 0.7196 0.4665 0.075 Uiso 1 1 calc R . .
C6 C 0.2534(3) 0.63962(17) 0.56669(18) 0.0485(6) Uani 1 1 d . . .
C7 C 0.3188(2) 0.49818(16) 0.59757(16) 0.0414(5) Uani 1 1 d . . .
C8 C 0.3959(2) 0.54538(16) 0.67520(16) 0.0432(5) Uani 1 1 d . . .
C9 C 0.5011(2) 0.48715(16) 0.74392(16) 0.0455(6) Uani 1 1 d . . .
H9 H 0.5939 0.4993 0.7356 0.055 Uiso 1 1 calc R . .
C10 C 0.4548(2) 0.39103(15) 0.70609(16) 0.0413(5) Uani 1 1 d . . .
H10 H 0.3996 0.3663 0.7476 0.050 Uiso 1 1 calc R . .
C11 C 0.3538(2) 0.40117(16) 0.59717(16) 0.0406(5) Uani 1 1 d . . .
C12 C 0.5055(3) 0.49977(19) 0.84991(19) 0.0604(7) Uani 1 1 d . . .
C13 C 0.1424(3) 0.5293(2) 0.43298(19) 0.0633(7) Uani 1 1 d . . .
H13A H 0.0916 0.5812 0.4023 0.095 Uiso 1 1 calc R . .
H13B H 0.0778 0.4834 0.4390 0.095 Uiso 1 1 calc R . .
H13C H 0.1999 0.5077 0.3934 0.095 Uiso 1 1 calc R . .
C14 C 0.2221(5) 0.2678(3) 0.4740(3) 0.1222(17) Uani 1 1 d . . .
H14A H 0.2175 0.2043 0.4875 0.147 Uiso 1 1 calc R . .
H14B H 0.1433 0.2816 0.4180 0.147 Uiso 1 1 calc R . .
C15 C 0.3415(5) 0.2830(3) 0.4473(3) 0.1275(19) Uani 1 1 d . . .
H15A H 0.3169 0.2893 0.3762 0.153 Uiso 1 1 calc R . .
H15B H 0.4007 0.2305 0.4643 0.153 Uiso 1 1 calc R . .
C16 C 0.5779(3) 0.32764(18) 0.71235(18) 0.0490(6) Uani 1 1 d . . .
C17 C 0.5501(2) 0.22993(17) 0.69984(17) 0.0473(6) Uani 1 1 d . . .
C18 C 0.4476(3) 0.18632(18) 0.7320(2) 0.0564(7) Uani 1 1 d . . .
H18 H 0.3907 0.2190 0.7616 0.068 Uiso 1 1 calc R . .
C19 C 0.4294(3) 0.0953(2) 0.7204(3) 0.0743(9) Uani 1 1 d . . .
H19 H 0.3622 0.0666 0.7438 0.089 Uiso 1 1 calc R . .
C20 C 0.5101(4) 0.0467(2) 0.6743(3) 0.0855(10) Uani 1 1 d . . .
H20 H 0.4963 -0.0146 0.6654 0.103 Uiso 1 1 calc R . .
C21 C 0.6114(4) 0.0890(2) 0.6415(3) 0.0836(10) Uani 1 1 d . . .
H21 H 0.6654 0.0561 0.6097 0.100 Uiso 1 1 calc R . .
C22 C 0.6333(3) 0.1793(2) 0.6552(2) 0.0654(8) Uani 1 1 d . . .
H22 H 0.7041 0.2069 0.6346 0.078 Uiso 1 1 calc R . .
N1 N 0.2302(2) 0.55317(14) 0.53030(14) 0.0470(5) Uani 1 1 d . . .
O1 O 0.69544(19) 0.35684(14) 0.72607(16) 0.0699(6) Uani 1 1 d . . .
F1 F 0.5498(2) 0.58141(12) 0.88259(12) 0.0827(6) Uani 1 1 d . . .
F2 F 0.3810(2) 0.48901(12) 0.86727(12) 0.0788(5) Uani 1 1 d . . .
F3 F 0.5926(2) 0.44215(13) 0.90930(12) 0.0933(7) Uani 1 1 d . . .
S1 S 0.44061(7) 0.37807(5) 0.50064(5) 0.0546(2) Uani 1 1 d . . .
S2 S 0.20116(7) 0.32754(5) 0.57658(5) 0.0574(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.397(4) . ?
C1 C6 1.420(4) . ?
C1 C8 1.434(3) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9300 . ?
C6 N1 1.385(3) . ?
C7 C8 1.350(3) . ?
C7 N1 1.375(3) . ?
C7 C11 1.491(3) . ?
C8 C9 1.495(3) . ?
C9 C12 1.498(4) . ?
C9 C10 1.557(3) . ?
C9 H9 0.9800 . ?
C10 C16 1.532(3) . ?
C10 C11 1.595(3) . ?
C10 H10 0.9800 . ?
C11 S2 1.833(2) . ?
C11 S1 1.838(2) . ?
C12 F1 1.335(3) . ?
C12 F2 1.339(3) . ?
C12 F3 1.339(3) . ?
C13 N1 1.455(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.362(5) . ?
C14 S2 1.764(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 S1 1.774(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O1 1.213(3) . ?
C16 C17 1.487(4) . ?
C17 C18 1.389(4) . ?
C17 C22 1.395(4) . ?
C18 C19 1.375(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.8(2) . . ?
C2 C1 C8 136.0(2) . . ?
C6 C1 C8 105.2(2) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
N1 C6 C5 129.3(3) . . ?
N1 C6 C1 109.0(2) . . ?
C5 C6 C1 121.7(3) . . ?
C8 C7 N1 111.2(2) . . ?
C8 C7 C11 115.4(2) . . ?
N1 C7 C11 133.1(2) . . ?
C7 C8 C1 107.7(2) . . ?
C7 C8 C9 111.3(2) . . ?
C1 C8 C9 140.6(2) . . ?
C8 C9 C12 113.4(2) . . ?
C8 C9 C10 103.04(18) . . ?
C12 C9 C10 112.5(2) . . ?
C8 C9 H9 109.2 . . ?
C12 C9 H9 109.2 . . ?
C10 C9 H9 109.2 . . ?
C16 C10 C9 113.17(19) . . ?
C16 C10 C11 113.25(18) . . ?
C9 C10 C11 106.95(18) . . ?
C16 C10 H10 107.7 . . ?
C9 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C7 C11 C10 100.04(17) . . ?
C7 C11 S2 113.52(16) . . ?
C10 C11 S2 111.69(15) . . ?
C7 C11 S1 110.11(15) . . ?
C10 C11 S1 113.45(15) . . ?
S2 C11 S1 108.01(12) . . ?
F1 C12 F2 106.3(2) . . ?
F1 C12 F3 106.0(2) . . ?
F2 C12 F3 106.2(2) . . ?
F1 C12 C9 112.1(2) . . ?
F2 C12 C9 113.3(2) . . ?
F3 C12 C9 112.4(2) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 S2 117.0(3) . . ?
C15 C14 H14A 108.0 . . ?
S2 C14 H14A 108.0 . . ?
C15 C14 H14B 108.0 . . ?
S2 C14 H14B 108.0 . . ?
H14A C14 H14B 107.3 . . ?
C14 C15 S1 116.2(3) . . ?
C14 C15 H15A 108.2 . . ?
S1 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
S1 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
O1 C16 C17 120.8(2) . . ?
O1 C16 C10 120.5(2) . . ?
C17 C16 C10 118.7(2) . . ?
C18 C17 C22 118.4(3) . . ?
C18 C17 C16 123.4(2) . . ?
C22 C17 C16 118.2(2) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C17 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C7 N1 C6 106.92(19) . . ?
C7 N1 C13 127.6(2) . . ?
C6 N1 C13 125.0(2) . . ?
C15 S1 C11 98.36(15) . . ?
C14 S2 C11 98.78(15) . . ?

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
C6 C1 C2 C3 0.2(4) . . . . ?
C8 C1 C2 C3 179.0(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 N1 -178.5(3) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C2 C1 C6 N1 178.8(2) . . . . ?
C8 C1 C6 N1 -0.4(3) . . . . ?
C2 C1 C6 C5 -0.9(4) . . . . ?
C8 C1 C6 C5 179.9(2) . . . . ?
N1 C7 C8 C1 -0.9(3) . . . . ?
C11 C7 C8 C1 174.16(19) . . . . ?
N1 C7 C8 C9 -174.88(18) . . . . ?
C11 C7 C8 C9 0.1(3) . . . . ?
C2 C1 C8 C7 -178.2(3) . . . . ?
C6 C1 C8 C7 0.8(3) . . . . ?
C2 C1 C8 C9 -7.0(5) . . . . ?
C6 C1 C8 C9 171.9(3) . . . . ?
C7 C8 C9 C12 -133.3(2) . . . . ?
C1 C8 C9 C12 55.7(4) . . . . ?
C7 C8 C9 C10 -11.4(2) . . . . ?
C1 C8 C9 C10 177.6(3) . . . . ?
C8 C9 C10 C16 142.90(19) . . . . ?
C12 C9 C10 C16 -94.6(3) . . . . ?
C8 C9 C10 C11 17.5(2) . . . . ?
C12 C9 C10 C11 140.0(2) . . . . ?
C8 C7 C11 C10 10.8(2) . . . . ?
N1 C7 C11 C10 -175.6(2) . . . . ?
C8 C7 C11 S2 129.86(18) . . . . ?
N1 C7 C11 S2 -56.5(3) . . . . ?
C8 C7 C11 S1 -108.9(2) . . . . ?
N1 C7 C11 S1 64.7(3) . . . . ?
C16 C10 C11 C7 -142.31(19) . . . . ?
C9 C10 C11 C7 -17.0(2) . . . . ?
C16 C10 C11 S2 97.3(2) . . . . ?
C9 C10 C11 S2 -137.39(16) . . . . ?
C16 C10 C11 S1 -25.1(2) . . . . ?
C9 C10 C11 S1 100.26(19) . . . . ?
C8 C9 C12 F1 -65.6(3) . . . . ?
C10 C9 C12 F1 177.9(2) . . . . ?
C8 C9 C12 F2 54.7(3) . . . . ?
C10 C9 C12 F2 -61.8(3) . . . . ?
C8 C9 C12 F3 175.1(2) . . . . ?
C10 C9 C12 F3 58.7(3) . . . . ?
S2 C14 C15 S1 -13.7(7) . . . . ?
C9 C10 C16 O1 -14.2(3) . . . . ?
C11 C10 C16 O1 107.8(3) . . . . ?
C9 C10 C16 C17 166.7(2) . . . . ?
C11 C10 C16 C17 -71.3(3) . . . . ?
O1 C16 C17 C18 146.5(3) . . . . ?
C10 C16 C17 C18 -34.3(3) . . . . ?
O1 C16 C17 C22 -32.1(4) . . . . ?
C10 C16 C17 C22 147.0(2) . . . . ?
C22 C17 C18 C19 0.3(4) . . . . ?
C16 C17 C18 C19 -178.4(3) . . . . ?
C17 C18 C19 C20 -1.8(5) . . . . ?
C18 C19 C20 C21 1.3(5) . . . . ?
C19 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C17 -2.1(5) . . . . ?
C18 C17 C22 C21 1.6(4) . . . . ?
C16 C17 C22 C21 -179.6(3) . . . . ?
C8 C7 N1 C6 0.6(3) . . . . ?
C11 C7 N1 C6 -173.2(2) . . . . ?
C8 C7 N1 C13 172.7(2) . . . . ?
C11 C7 N1 C13 -1.1(4) . . . . ?
C5 C6 N1 C7 179.5(2) . . . . ?
C1 C6 N1 C7 -0.1(2) . . . . ?
C5 C6 N1 C13 7.2(4) . . . . ?
C1 C6 N1 C13 -172.5(2) . . . . ?
C14 C15 S1 C11 13.4(5) . . . . ?
C7 C11 S1 C15 -132.4(2) . . . . ?
C10 C11 S1 C15 116.4(2) . . . . ?
S2 C11 S1 C15 -7.9(2) . . . . ?
C15 C14 S2 C11 6.7(5) . . . . ?
C7 C11 S2 C14 124.7(2) . . . . ?
C10 C11 S2 C14 -123.2(2) . . . . ?
S1 C11 S2 C14 2.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 1003305'
