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

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#
#                 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.
#
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#  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:
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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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 F4 N O3 S'
_chemical_formula_sum            'C26 H19 F4 N O3 S'
_chemical_formula_weight         501.49

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.7795(5)
_cell_length_b                   11.4369(8)
_cell_length_c                   12.4788(8)
_cell_angle_alpha                102.414(6)
_cell_angle_beta                 100.722(5)
_cell_angle_gamma                102.556(5)
_cell_volume                     1158.28(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      25.00

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9570
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_process_details   sadabs

_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  'Xcalibur sapphire'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14797
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4092
_reflns_number_gt                2803
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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 > 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     
'calc w=1/[σ²(Fo²)+(0.0370P)²+0.2589P] 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         4085
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 1.8282(3) 0.3945(3) 0.5025(3) 0.0453(8) Uani 1 1 d . . .
C5 C 1.6831(3) 0.3140(2) 0.5233(2) 0.0370(7) Uani 1 1 d . . .
C4 C 1.5234(3) 0.3290(2) 0.4730(2) 0.0382(7) Uani 1 1 d . . .
C3 C 1.5120(3) 0.3932(2) 0.3805(2) 0.0367(7) Uani 1 1 d . . .
C2 C 1.6661(3) 0.4671(3) 0.3630(3) 0.0426(7) Uani 1 1 d . . .
C7' C 1.3651(4) 0.3763(3) 0.3152(2) 0.0421(7) Uani 1 1 d . . .
C1' C 1.3213(3) 0.4260(3) 0.2193(2) 0.0430(7) Uani 1 1 d . . .
C2' C 1.1989(3) 0.3553(3) 0.1265(3) 0.0538(8) Uani 1 1 d . . .
C3' C 1.1496(4) 0.3949(4) 0.0334(3) 0.0721(11) Uani 1 1 d . . .
H9 H 1.0673 0.3428 -0.0272 0.087 Uiso 1 1 calc R . .
C4' C 1.2233(4) 0.5128(4) 0.0305(3) 0.0771(11) Uani 1 1 d . . .
H10 H 1.1926 0.5425 -0.0317 0.093 Uiso 1 1 calc R . .
C5' C 1.3437(4) 0.5852(3) 0.1225(3) 0.0642(9) Uani 1 1 d . . .
C6' C 1.3942(3) 0.5460(3) 0.2153(3) 0.0511(8) Uani 1 1 d . . .
H12 H 1.4766 0.5986 0.2756 0.061 Uiso 1 1 calc R . .
C7" C 1.6867(4) 0.2241(3) 0.5750(3) 0.0452(8) Uani 1 1 d . . .
C1" C 1.8284(4) 0.1881(3) 0.6245(3) 0.0490(8) Uani 1 1 d . . .
C2" C 1.8222(5) 0.0641(3) 0.6070(3) 0.0751(11) Uani 1 1 d . . .
C3" C 1.9484(6) 0.0201(4) 0.6476(4) 0.1000(14) Uani 1 1 d . . .
H16 H 1.9388 -0.0648 0.6328 0.120 Uiso 1 1 calc R . .
C4" C 2.0895(6) 0.1054(5) 0.7108(4) 0.0961(14) Uani 1 1 d . . .
H17 H 2.1777 0.0793 0.7403 0.115 Uiso 1 1 calc R . .
C5" C 2.0982(4) 0.2280(4) 0.7294(3) 0.0724(10) Uani 1 1 d . . .
C6" C 1.9726(4) 0.2713(3) 0.6895(3) 0.0573(9) Uani 1 1 d . . .
H19 H 1.9832 0.3563 0.7057 0.069 Uiso 1 1 calc R . .
C7 C 1.6573(3) 0.1994(3) 0.2174(3) 0.0455(7) Uani 1 1 d . . .
C12 C 1.5572(4) 0.2084(3) 0.1226(3) 0.0583(9) Uani 1 1 d . . .
H21 H 1.5866 0.2741 0.0912 0.070 Uiso 1 1 calc R . .
C11 C 1.4122(4) 0.1188(4) 0.0741(3) 0.0743(11) Uani 1 1 d . . .
H22 H 1.3447 0.1246 0.0096 0.089 Uiso 1 1 calc R . .
C10 C 1.3663(4) 0.0211(4) 0.1199(4) 0.0726(11) Uani 1 1 d . . .
C9 C 1.4694(5) 0.0125(3) 0.2134(3) 0.0740(11) Uani 1 1 d . . .
H24 H 1.4407 -0.0540 0.2439 0.089 Uiso 1 1 calc R . .
C8 C 1.6149(4) 0.1006(3) 0.2632(3) 0.0563(9) Uani 1 1 d . . .
H25 H 1.6834 0.0935 0.3265 0.068 Uiso 1 1 calc R . .
C13 C 1.2048(4) -0.0744(4) 0.0667(4) 0.1159(17) Uani 1 1 d . . .
H26A H 1.1497 -0.0531 0.0027 0.174 Uiso 1 1 calc R . .
H26B H 1.1410 -0.0754 0.1214 0.174 Uiso 1 1 calc R . .
H26C H 1.2216 -0.1552 0.0425 0.174 Uiso 1 1 calc R . .
N1 N 1.7999(2) 0.41227(19) 0.38878(19) 0.0393(6) Uani 1 1 d . . .
O1 O 1.4044(2) 0.28812(17) 0.50522(16) 0.0480(5) Uani 1 1 d . . .
O2 O 1.8709(2) 0.38680(19) 0.20588(18) 0.0606(6) Uani 1 1 d . . .
O3 O 1.9550(2) 0.26495(19) 0.33641(18) 0.0608(6) Uani 1 1 d . . .
F1 F 1.1251(2) 0.23817(18) 0.12761(15) 0.0704(6) Uani 1 1 d . . .
F2 F 1.4160(3) 0.7030(2) 0.12141(19) 0.0970(7) Uani 1 1 d . . .
F3 F 1.6836(3) -0.01813(18) 0.5425(2) 0.1220(10) Uani 1 1 d . . .
F4 F 2.2385(3) 0.3121(2) 0.79133(19) 0.1080(8) Uani 1 1 d . . .
S001 S 1.83635(8) 0.31717(7) 0.28480(7) 0.0456(2) Uani 1 1 d . . .
H1A H 1.917(3) 0.362(2) 0.5149(19) 0.031(7) Uiso 1 1 d . . .
H1B H 1.857(3) 0.475(3) 0.558(2) 0.047(8) Uiso 1 1 d . . .
H5A H 1.654(3) 0.473(2) 0.288(2) 0.040(8) Uiso 1 1 d . . .
H5B H 1.700(3) 0.549(2) 0.413(2) 0.037(7) Uiso 1 1 d . . .
H6 H 1.276(3) 0.321(2) 0.333(2) 0.040(7) Uiso 1 1 d . . .
H13 H 1.589(3) 0.176(2) 0.578(2) 0.035(7) Uiso 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
C6 N1 1.460(4) . ?
C6 C5 1.501(4) . ?
C6 H1A 0.94(2) . ?
C6 H1B 0.98(3) . ?
C5 C7" 1.330(4) . ?
C5 C4 1.487(4) . ?
C4 O1 1.224(3) . ?
C4 C3 1.495(4) . ?
C3 C7' 1.340(4) . ?
C3 C2 1.512(4) . ?
C2 N1 1.465(3) . ?
C2 H5A 0.94(3) . ?
C2 H5B 0.96(2) . ?
C7' C1' 1.456(4) . ?
C7' H6 0.99(2) . ?
C1' C2' 1.380(4) . ?
C1' C6' 1.398(4) . ?
C2' F1 1.359(3) . ?
C2' C3' 1.367(4) . ?
C3' C4' 1.374(5) . ?
C3' H9 0.9300 . ?
C4' C5' 1.371(5) . ?
C4' H10 0.9300 . ?
C5' C6' 1.363(4) . ?
C5' F2 1.363(4) . ?
C6' H12 0.9300 . ?
C7" C1" 1.464(4) . ?
C7" H13 0.92(2) . ?
C1" C2" 1.375(4) . ?
C1" C6" 1.389(4) . ?
C2" F3 1.351(4) . ?
C2" C3" 1.371(5) . ?
C3" C4" 1.375(5) . ?
C3" H16 0.9300 . ?
C4" C5" 1.354(5) . ?
C4" H17 0.9300 . ?
C5" C6" 1.359(4) . ?
C5" F4 1.360(4) . ?
C6" H19 0.9300 . ?
C7 C12 1.374(4) . ?
C7 C8 1.384(4) . ?
C7 S001 1.759(3) . ?
C12 C11 1.384(4) . ?
C12 H21 0.9300 . ?
C11 C10 1.380(5) . ?
C11 H22 0.9300 . ?
C10 C9 1.372(5) . ?
C10 C13 1.520(5) . ?
C9 C8 1.381(4) . ?
C9 H24 0.9300 . ?
C8 H25 0.9300 . ?
C13 H26A 0.9600 . ?
C13 H26B 0.9600 . ?
C13 H26C 0.9600 . ?
N1 S001 1.633(2) . ?
O2 S001 1.428(2) . ?
O3 S001 1.4292(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C6 C5 112.8(2) . . ?
N1 C6 H1A 109.2(15) . . ?
C5 C6 H1A 111.3(15) . . ?
N1 C6 H1B 109.5(16) . . ?
C5 C6 H1B 107.6(15) . . ?
H1A C6 H1B 106(2) . . ?
C7" C5 C4 118.1(3) . . ?
C7" C5 C6 124.6(3) . . ?
C4 C5 C6 117.1(3) . . ?
O1 C4 C5 120.9(3) . . ?
O1 C4 C3 121.0(2) . . ?
C5 C4 C3 118.1(2) . . ?
C7' C3 C4 117.3(2) . . ?
C7' C3 C2 124.4(3) . . ?
C4 C3 C2 118.3(2) . . ?
N1 C2 C3 112.2(2) . . ?
N1 C2 H5A 107.6(15) . . ?
C3 C2 H5A 111.7(15) . . ?
N1 C2 H5B 105.4(14) . . ?
C3 C2 H5B 110.6(14) . . ?
H5A C2 H5B 109(2) . . ?
C3 C7' C1' 128.3(3) . . ?
C3 C7' H6 115.5(15) . . ?
C1' C7' H6 116.2(15) . . ?
C2' C1' C6' 116.1(3) . . ?
C2' C1' C7' 120.3(3) . . ?
C6' C1' C7' 123.6(3) . . ?
F1 C2' C3' 118.3(3) . . ?
F1 C2' C1' 117.6(3) . . ?
C3' C2' C1' 124.1(3) . . ?
C2' C3' C4' 119.1(3) . . ?
C2' C3' H9 120.4 . . ?
C4' C3' H9 120.4 . . ?
C5' C4' C3' 117.7(3) . . ?
C5' C4' H10 121.2 . . ?
C3' C4' H10 121.2 . . ?
C6' C5' F2 118.2(3) . . ?
C6' C5' C4' 123.5(3) . . ?
F2 C5' C4' 118.2(3) . . ?
C5' C6' C1' 119.5(3) . . ?
C5' C6' H12 120.2 . . ?
C1' C6' H12 120.2 . . ?
C5 C7" C1" 127.4(3) . . ?
C5 C7" H13 117.3(15) . . ?
C1" C7" H13 115.2(15) . . ?
C2" C1" C6" 116.2(3) . . ?
C2" C1" C7" 119.3(3) . . ?
C6" C1" C7" 124.5(3) . . ?
F3 C2" C3" 118.8(4) . . ?
F3 C2" C1" 117.0(3) . . ?
C3" C2" C1" 124.2(4) . . ?
C2" C3" C4" 117.9(4) . . ?
C2" C3" H16 121.1 . . ?
C4" C3" H16 121.1 . . ?
C5" C4" C3" 119.0(4) . . ?
C5" C4" H17 120.5 . . ?
C3" C4" H17 120.5 . . ?
C4" C5" C6" 123.0(4) . . ?
C4" C5" F4 118.7(4) . . ?
C6" C5" F4 118.3(4) . . ?
C5" C6" C1" 119.8(3) . . ?
C5" C6" H19 120.1 . . ?
C1" C6" H19 120.1 . . ?
C12 C7 C8 120.3(3) . . ?
C12 C7 S001 120.0(3) . . ?
C8 C7 S001 119.6(3) . . ?
C7 C12 C11 119.5(3) . . ?
C7 C12 H21 120.3 . . ?
C11 C12 H21 120.3 . . ?
C10 C11 C12 121.0(4) . . ?
C10 C11 H22 119.5 . . ?
C12 C11 H22 119.5 . . ?
C9 C10 C11 118.6(4) . . ?
C9 C10 C13 121.4(4) . . ?
C11 C10 C13 120.0(4) . . ?
C10 C9 C8 121.5(4) . . ?
C10 C9 H24 119.3 . . ?
C8 C9 H24 119.3 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H25 120.5 . . ?
C7 C8 H25 120.5 . . ?
C10 C13 H26A 109.5 . . ?
C10 C13 H26B 109.5 . . ?
H26A C13 H26B 109.5 . . ?
C10 C13 H26C 109.5 . . ?
H26A C13 H26C 109.5 . . ?
H26B C13 H26C 109.5 . . ?
C6 N1 C2 113.2(2) . . ?
C6 N1 S001 120.7(2) . . ?
C2 N1 S001 118.1(2) . . ?
O2 S001 O3 119.88(13) . . ?
O2 S001 N1 106.15(12) . . ?
O3 S001 N1 105.71(12) . . ?
O2 S001 C7 107.19(14) . . ?
O3 S001 C7 109.63(14) . . ?
N1 S001 C7 107.68(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C6 C5 C7" 136.4(3) . . . . ?
N1 C6 C5 C4 -37.8(4) . . . . ?
C7" C5 C4 O1 21.4(4) . . . . ?
C6 C5 C4 O1 -164.0(3) . . . . ?
C7" C5 C4 C3 -157.5(2) . . . . ?
C6 C5 C4 C3 17.1(3) . . . . ?
O1 C4 C3 C7' -17.0(4) . . . . ?
C5 C4 C3 C7' 161.9(2) . . . . ?
O1 C4 C3 C2 166.0(3) . . . . ?
C5 C4 C3 C2 -15.1(3) . . . . ?
C7' C3 C2 N1 -143.5(3) . . . . ?
C4 C3 C2 N1 33.3(4) . . . . ?
C4 C3 C7' C1' -178.9(2) . . . . ?
C2 C3 C7' C1' -2.1(4) . . . . ?
C3 C7' C1' C2' 143.2(3) . . . . ?
C3 C7' C1' C6' -38.6(4) . . . . ?
C6' C1' C2' F1 -179.9(2) . . . . ?
C7' C1' C2' F1 -1.5(4) . . . . ?
C6' C1' C2' C3' 1.3(4) . . . . ?
C7' C1' C2' C3' 179.6(3) . . . . ?
F1 C2' C3' C4' -179.7(3) . . . . ?
C1' C2' C3' C4' -0.9(5) . . . . ?
C2' C3' C4' C5' -0.1(5) . . . . ?
C3' C4' C5' C6' 0.6(5) . . . . ?
C3' C4' C5' F2 -179.0(3) . . . . ?
F2 C5' C6' C1' 179.5(3) . . . . ?
C4' C5' C6' C1' -0.1(5) . . . . ?
C2' C1' C6' C5' -0.8(4) . . . . ?
C7' C1' C6' C5' -179.0(3) . . . . ?
C4 C5 C7" C1" 176.3(3) . . . . ?
C6 C5 C7" C1" 2.1(5) . . . . ?
C5 C7" C1" C2" -137.0(4) . . . . ?
C5 C7" C1" C6" 43.0(5) . . . . ?
C6" C1" C2" F3 -179.1(3) . . . . ?
C7" C1" C2" F3 0.9(5) . . . . ?
C6" C1" C2" C3" -1.2(6) . . . . ?
C7" C1" C2" C3" 178.8(4) . . . . ?
F3 C2" C3" C4" 178.5(4) . . . . ?
C1" C2" C3" C4" 0.7(7) . . . . ?
C2" C3" C4" C5" -0.4(7) . . . . ?
C3" C4" C5" C6" 0.8(7) . . . . ?
C3" C4" C5" F4 -179.5(4) . . . . ?
C4" C5" C6" C1" -1.4(6) . . . . ?
F4 C5" C6" C1" 179.0(3) . . . . ?
C2" C1" C6" C5" 1.5(5) . . . . ?
C7" C1" C6" C5" -178.5(3) . . . . ?
C8 C7 C12 C11 1.1(4) . . . . ?
S001 C7 C12 C11 -176.3(2) . . . . ?
C7 C12 C11 C10 0.3(5) . . . . ?
C12 C11 C10 C9 -1.6(5) . . . . ?
C12 C11 C10 C13 178.6(3) . . . . ?
C11 C10 C9 C8 1.4(5) . . . . ?
C13 C10 C9 C8 -178.7(3) . . . . ?
C10 C9 C8 C7 -0.1(5) . . . . ?
C12 C7 C8 C9 -1.2(4) . . . . ?
S001 C7 C8 C9 176.2(2) . . . . ?
C5 C6 N1 C2 57.9(3) . . . . ?
C5 C6 N1 S001 -90.4(3) . . . . ?
C3 C2 N1 C6 -55.1(3) . . . . ?
C3 C2 N1 S001 94.1(3) . . . . ?
C6 N1 S001 O2 -153.3(2) . . . . ?
C2 N1 S001 O2 60.0(2) . . . . ?
C6 N1 S001 O3 -25.0(2) . . . . ?
C2 N1 S001 O3 -171.7(2) . . . . ?
C6 N1 S001 C7 92.2(2) . . . . ?
C2 N1 S001 C7 -54.6(2) . . . . ?
C12 C7 S001 O2 -17.7(3) . . . . ?
C8 C7 S001 O2 164.9(2) . . . . ?
C12 C7 S001 O3 -149.3(2) . . . . ?
C8 C7 S001 O3 33.3(3) . . . . ?
C12 C7 S001 N1 96.1(2) . . . . ?
C8 C7 S001 N1 -81.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 971312'
