data_global 
_audit_creation_date        "2019-10-24"
_audit_creation_method 'CRYSTALS_ver_14.61_build_7408 '

_oxford_structure_analysis_title  'xcalibur in C:\Data\Antoine\JXY At 13: 5 on '
_chemical_name_systematic         .
_chemical_melting_point           'not measured'



_publ_contact_author_name         'Willis, M.C.' 
_publ_contact_author_email        'michael.willis@chem.ox.ac.uk' 

loop_
  _publ_author_name
  _publ_author_address
  
 
 'Davies, T.Q.' 
;
Chemistry Research Laboratory, University of Oxford, Mansfield Road
Oxford
OX1 3TA
UK
;

 'Tilby, M. J.' 
;
Chemistry Research Laboratory, University of Oxford, Mansfield Road
Oxford
OX1 3TA
UK
;

'Ren, J.' 
;
Chemistry Research Laboratory, University of Oxford, Mansfield Road
Oxford
OX1 3TA
UK
;

 'Skolc, D.' 
;
UCB Biopharma SPRL
Chemin du Foriest
Braine l'Alleud
Belgium  
;

 'Hall, A.' 
;
UCB Biopharma SPRL
Chemin du Foriest
Braine l'Alleud
Belgium 
;

 'Duarte, F.' 
;
Chemistry Research Laboratory, University of Oxford, Mansfield Road
Oxford
OX1 3TA
UK
;

 'Willis, M.C.' 
;
Chemistry Research Laboratory, University of Oxford, Mansfield Road
Oxford
OX1 3TA
UK
;
 
data_I 
 
_exptl_special_details 
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
; 
_refine_special_details 
; 
The H atoms were all located in a difference map, but were 
repositioned geometrically. 
The H atoms were initially refined with soft restraints on the 
bond lengths and angles to regularise their geometry 
(C---H in the range 0.93--0.98 Å) 
and 
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom), 
after which the positions were refined with riding constraints 
(Cooper et al, 2010). 
Cooper, R. I., Thompson, A. L. & Watkin, D. J. (2010). J. Appl. Cryst. 
43, 1100-1107. 


Low Bond Precision on  C-C Bonds, this is due to the poor 
quality of the crystal. 
Some outlier reflections were omitted using a normal 
probability plot analysis
The sulfonimidate ester group is disordered.
The analysis has a low ratio of observed to unique reflections 
due to the omission of weak data where 
(sin(theta)/lambda)**2 > 0.3972 (approx d < 0.79 Angstrom). 
The Wilson plot indicates that the observations at higher 
angles were systematically overestimated and may therefore 
introduce both noise and bias into the analysis, 
particularly in the fitted values of atomic displacement 
parameters.
 


; 



 

_cell_length_a                    33.413(4)
_cell_length_b                    8.0852(10)
_cell_length_c                    5.8636(10)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      1584.1(4)
 
_symmetry_cell_setting            'orthorhombic' 
_symmetry_space_group_name_H-M    'P c a 21 ' 
_symmetry_space_group_name_Hall   ? 
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,z+1/2'
 '-x+1/2,y,z+1/2'
 'x+1/2,-y,z'

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
 C       0.0033   0.0016   2.3100  20.8439   1.0200  10.2075   1.5886   0.5687
   0.8650  51.6512   0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 H       0.0000   0.0000   0.4930  10.5109   0.3229  26.1257   0.1402   3.1424
   0.0408  57.7998   0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 N       0.0061   0.0033  12.2126   0.0057   3.1322   9.8933   2.0125  28.9975
   1.1663   0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 O       0.0106   0.0060   3.0485  13.2771   2.2868   5.7011   1.5463   0.3239
   0.8670  32.9089   0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 S       0.1246   0.1234   6.9053   1.4679   5.2034  22.2151   1.4379   0.2536
   1.5863  56.1720   0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
 
 
_cell_formula_units_Z                    4

# Given Formula = C19 H17 N1 O2 S1 
# Dc =      1.36 Fooo =    680.00 Mu =      2.14 M =    323.42
# Found Formula = C19 H17 N1 O2 S1 
# Dc =      1.36 FOOO =    680.00 Mu =      2.14 M =    323.42

_chemical_formula_sum             'C19 H17 N1 O2 S1'
_chemical_formula_moiety          'C19 H17 N1 O2 S1'
_chemical_compound_source                .
_chemical_formula_weight            323.42
 
 
_cell_measurement_reflns_used         1355
_cell_measurement_theta_min             2.46
_cell_measurement_theta_max            22.18
_cell_measurement_temperature          177
 
_exptl_crystal_description        'needle' 
_exptl_crystal_colour             'colourless' 
_exptl_crystal_size_min           0.010 
_exptl_crystal_size_mid           0.050 
_exptl_crystal_size_max           0.600 
 
_exptl_crystal_density_diffrn     1.356 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_method     'not measured' 
# Non-dispersive F(000): 
_exptl_crystal_F_000              680 
_exptl_absorpt_coefficient_mu     0.214 
 
# Sheldrick geometric approximatio 0.99 1.00 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_process_details 
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
; 
_exptl_absorpt_correction_T_min   0.25 
_exptl_absorpt_correction_T_max   1.00 
_diffrn_measurement_device_type   'Rigaku Oxford Diffraction' 
_diffrn_measurement_device        'Area' 
_diffrn_radiation_monochromator   'focussing mirrors' 
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
_diffrn_measurement_method        ω 
 
# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection        'XtaLAB mini II Rigaku Oxford Diffraction, 2018' 
_computing_cell_refinement 
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
; 
_computing_data_reduction 
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
; 
_computing_structure_solution     'Superflip (Palatinus & Chapuis, 2007)' 
_computing_structure_refinement   'CRYSTALS (Betteridge et al., 2003)' 
_computing_publication_material   'CRYSTALS (Betteridge et al., 2003)' 
_computing_molecular_graphics     'CAMERON (Watkin et al., 1996)' 
 
_diffrn_standards_interval_time   . 
_diffrn_standards_interval_count  . 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         . 
 
_diffrn_ambient_temperature        177
_diffrn_reflns_number             10449 
_reflns_number_total              4432 
_diffrn_reflns_av_R_equivalents   0.138 
# Number of reflections without Friedels Law is 4432 
# Number of reflections with Friedels Law is 2578 
# Theoretical number of reflections is about 2453 
 
 
_diffrn_reflns_theta_min          2.438 
_diffrn_reflns_theta_max          30.672 
_diffrn_measured_fraction_theta_max 0.960 
 
_diffrn_reflns_theta_full         25.765 
_diffrn_measured_fraction_theta_full 0.995 
 
 
_diffrn_reflns_limit_h_min        -40 
_diffrn_reflns_limit_h_max        47 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -8 
_diffrn_reflns_limit_l_max        8 
_reflns_limit_h_min               0 
_reflns_limit_h_max               47 
_reflns_limit_k_min               0 
_reflns_limit_k_max               11 
_reflns_limit_l_min               -8 
_reflns_limit_l_max               8 
 
_oxford_diffrn_Wilson_B_factor    2.06 
_oxford_diffrn_Wilson_scale       28.04 
 
_atom_sites_solution_primary      other  #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens    difmap
 
_refine_diff_density_min          -0.94 
_refine_diff_density_max          0.85 
 
 
# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 
 
# Explicitly named reflections are ALWAYS excluded from R&wR 
 
# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref   I>-3.0\s(I)
_refine_ls_number_restraints      32 
_refine_ls_number_parameters      236 
_refine_ls_number_reflns          3226 
_oxford_refine_ls_R_factor_ref    0.1591 
_refine_ls_wR_factor_ref          0.2646 
_refine_ls_goodness_of_fit_ref    0.9391 
_refine_ls_shift/su_max           0.0358154 
_refine_ls_shift/su_mean          0.0017951 
 
 
# Computed with no filters except I/sigma = -10 
_oxford_reflns_number_all         3226 
_refine_ls_R_factor_all           0.1591 
_refine_ls_wR_factor_all          0.2646 
 
# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression                I>2.0σ(I)
_reflns_number_gt                 1679 
_refine_ls_R_factor_gt            0.0902 
_refine_ls_wR_factor_gt           0.2058 
 
# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661-683 
_oxford_Hooft_y                   -0.02(19) # for 814 Friedel pairs 
_oxford_Bijvoet_difference        0.05(16) # for 814 Friedel pairs 
# (Similar to the Parsons(q).) 
_oxford_refined_Flack_x           -0.0(3) # for 1854 Friedel pairs 
_refine_ls_abs_structure_Flack    0.05(16) 
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 814 Friedel Pairs 
; 
 
# choose from: 
# rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration  'ad' 
 
 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full
_refine_ls_hydrogen_treatment     mixed          #undef, noref, refall,
                                                 # refxyz, refU, constr or mixed
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² + 2.66P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
# Insert your own references if required - in alphabetical order 
_publ_section_references 
; 
Betteridge, P.W., Carruthers, J.R., Cooper, R.I., 
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. 
 
Oxford Diffraction, (2010). Supernova User Manual. 
 
Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst. 40, 786-790. 
 
Parsons,S., Flack, H.D. and Wagner, T. Acta Cryst. (2013). B69, 249259 
 
Rigaku Oxford Diffraction (2017). CrysAlisPro. 
 
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical 
Crystallography Laboratory, Oxford, UK. 
; 

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
S1 S 0.32353(5) 0.6061(2) 0.4998(5) 0.0435 1.0000 Uani D . . . . . 
O2 O 0.35819(13) 0.5187(6) 0.3398(11) 0.0465 1.0000 Uani . . . . . . 
C3 C 0.31423(16) 0.7895(8) 0.3552(11) 0.0359 1.0000 Uani D . . . . . 
C5 C 0.4759(2) 0.7077(9) 0.3569(14) 0.0398 1.0000 Uani . . . . . . 
C6 C 0.5179(2) 0.7748(9) 0.3625(14) 0.0399 1.0000 Uani . . . . . . 
C7 C 0.2932(2) 0.7862(9) 0.1512(14) 0.0416 1.0000 Uani . . . . . . 
C8 C 0.3278(2) 0.9402(9) 0.4402(13) 0.0431 1.0000 Uani . . . . . . 
C9 C 0.4097(2) 0.6928(10) 0.1820(14) 0.0469 1.0000 Uani . . . . . . 
C10 C 0.3977(2) 0.5881(9) 0.3492(14) 0.0396 1.0000 Uani . . . . . . 
C11 C 0.46199(19) 0.6021(9) 0.5229(18) 0.0475 1.0000 Uani . . . . . . 
C12 C 0.5319(2) 0.8793(10) 0.1925(15) 0.0534 1.0000 Uani . . . . . . 
C13 C 0.4493(2) 0.7520(10) 0.1839(16) 0.0528 1.0000 Uani . . . . . . 
C14 C 0.4228(2) 0.5395(9) 0.5208(18) 0.0503 1.0000 Uani . . . . . . 
C15 C 0.2869(2) 0.9319(9) 0.0341(15) 0.0434 1.0000 Uani . . . . . . 
C16 C 0.5433(2) 0.7360(11) 0.5363(16) 0.0595 1.0000 Uani . . . . . . 
C17 C 0.5959(2) 0.9015(10) 0.3723(15) 0.0514 1.0000 Uani . . . . . . 
C18 C 0.3210(2) 1.0850(10) 0.3221(15) 0.0443 1.0000 Uani . . . . . . 
C20 C 0.2940(2) 1.2386(10) -0.0202(19) 0.0569 1.0000 Uani . . . . . . 
C21 C 0.3009(2) 1.0843(9) 0.1111(15) 0.0433 1.0000 Uani . . . . . . 
C22 C 0.5713(2) 0.9408(11) 0.1968(16) 0.0595 1.0000 Uani . . . . . . 
C23 C 0.5828(2) 0.7993(11) 0.5415(18) 0.0659 1.0000 Uani . . . . . . 
H71 H 0.2833 0.6853 0.0931 0.0499 1.0000 Uiso R . . . . . 
H81 H 0.3413 0.9424 0.5790 0.0517 1.0000 Uiso R . . . . . 
H91 H 0.3918 0.7237 0.0671 0.0581 1.0000 Uiso R . . . . . 
H111 H 0.4790 0.5716 0.6405 0.0581 1.0000 Uiso R . . . . . 
H121 H 0.5151 0.9085 0.0703 0.0649 1.0000 Uiso R . . . . . 
H131 H 0.4579 0.8230 0.0665 0.0640 1.0000 Uiso R . . . . . 
H141 H 0.4141 0.4656 0.6334 0.0609 1.0000 Uiso R . . . . . 
H151 H 0.2730 0.9284 -0.1036 0.0539 1.0000 Uiso R . . . . . 
H161 H 0.5349 0.6658 0.6520 0.0718 1.0000 Uiso R . . . . . 
H171 H 0.6217 0.9436 0.3769 0.0609 1.0000 Uiso R . . . . . 
H181 H 0.3293 1.1852 0.3837 0.0539 1.0000 Uiso R . . . . . 
H201 H 0.2843 1.2133 -0.1707 0.0861 1.0000 Uiso R . . . . . 
H203 H 0.2745 1.3066 0.0568 0.0863 1.0000 Uiso R . . . . . 
H202 H 0.3183 1.3001 -0.0330 0.0861 1.0000 Uiso R . . . . . 
H221 H 0.5800 1.0097 0.0795 0.0730 1.0000 Uiso R . . . . . 
H231 H 0.5996 0.7722 0.6623 0.0800 1.0000 Uiso R . . . . . 
O190 O 0.2912(2) 0.4962(9) 0.4669(18) 0.0622 0.54(4) Uani D U P 1 1 . 
N191 N 0.2885(3) 0.4872(10) 0.464(2) 0.0628 0.46(4) Uani D U P 1 2 . 
O40 O 0.3395(4) 0.6489(6) 0.7148(16) 0.0557 0.46(4) Uani D U P 1 2 . 
N41 N 0.3407(4) 0.6524(6) 0.7326(17) 0.0556 0.54(4) Uani D U P 1 1 . 
H1912 H 0.287(3) 0.399(13) 0.55(2) 0.077(2) 0.46(4) Uiso D . P 1 2 . 
H413 H 0.339(5) 0.584(9) 0.844(9) 0.068(2) 0.54(4) Uiso D . P 1 1 . 

_refine_ls_extinction_method 
    'None'
_oxford_refine_ls_scale 0.2387(6) 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
S1 . O2 . 1.650(5)    yes
S1 . C3 . 1.736(8)    yes
S1 . O190 . 1.413(8)    yes
S1 . N41 . 1.528(9)    yes
S1 . O2 . 1.650(5)    yes
S1 . C3 . 1.736(8)    yes
S1 . N191 . 1.529(9)    yes
S1 . O40 . 1.412(9)    yes
O2 . C10 . 1.437(8)    yes
C3 . C7 . 1.387(9)    yes
C3 . C8 . 1.393(9)    yes
C5 . C6 . 1.504(9)    yes
C5 . C11 . 1.376(11)    yes
C5 . C13 . 1.394(11)    yes
C6 . C12 . 1.389(10)    yes
C6 . C16 . 1.364(11)    yes
C7 . C15 . 1.379(10)    yes
C7 . H71 . 0.944    no
C8 . C18 . 1.380(10)    yes
C8 . H81 . 0.931    no
C9 . C10 . 1.356(11)    yes
C9 . C13 . 1.408(10)    yes
C9 . H91 . 0.934    no
C10 . C14 . 1.367(12)    yes
C11 . C14 . 1.404(9)    yes
C11 . H111 . 0.927    no
C12 . C22 . 1.407(10)    yes
C12 . H121 . 0.941    no
C13 . H131 . 0.941    no
C14 . H141 . 0.936    no
C15 . C21 . 1.394(10)    yes
C15 . H151 . 0.931    no
C16 . C23 . 1.414(10)    yes
C16 . H161 . 0.929    no
C17 . C22 . 1.354(11)    yes
C17 . C23 . 1.363(12)    yes
C17 . H171 . 0.928    no
C18 . C21 . 1.407(11)    yes
C18 . H181 . 0.930    no
C20 . C21 . 1.484(11)    yes
C20 . H201 . 0.962    no
C20 . H203 . 0.965    no
C20 . H202 . 0.956    no
C22 . H221 . 0.932    no
C23 . H231 . 0.930    no
N191 . H1912 . 0.86(2)    no
N41 . H413 . 0.86(2)    no
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
O2 . S1 . C3 . 102.4(3)    yes
O2 . S1 . O190 . 101.0(5)    yes
C3 . S1 . O190 . 109.47(10)    yes
O2 . S1 . N41 . 110.4(5)    yes
C3 . S1 . N41 . 107.13(10)    yes
O190 . S1 . N41 . 124.4(6)    yes
O2 . S1 . C3 . 102.4(3)    yes
O2 . S1 . N191 . 100.9(6)    yes
C3 . S1 . N191 . 109.47(10)    yes
O2 . S1 . O40 . 110.4(5)    yes
C3 . S1 . O40 . 107.12(10)    yes
N191 . S1 . O40 . 124.4(6)    yes
S1 . O2 . C10 . 117.2(5)    yes
S1 . C3 . C7 . 119.7(5)    yes
S1 . C3 . C8 . 120.9(5)    yes
C7 . C3 . C8 . 119.3(7)    yes
C6 . C5 . C11 . 121.5(7)    yes
C6 . C5 . C13 . 121.1(7)    yes
C11 . C5 . C13 . 117.3(7)    yes
C5 . C6 . C12 . 121.3(7)    yes
C5 . C6 . C16 . 121.0(7)    yes
C12 . C6 . C16 . 117.7(7)    yes
C3 . C7 . C15 . 119.4(7)    yes
C3 . C7 . H71 . 120.3    no
C15 . C7 . H71 . 120.3    no
C3 . C8 . C18 . 120.6(7)    yes
C3 . C8 . H81 . 119.2    no
C18 . C8 . H81 . 120.2    no
C10 . C9 . C13 . 118.9(8)    yes
C10 . C9 . H91 . 120.0    no
C13 . C9 . H91 . 121.1    no
O2 . C10 . C9 . 119.2(7)    yes
O2 . C10 . C14 . 118.7(7)    yes
C9 . C10 . C14 . 122.1(7)    yes
C5 . C11 . C14 . 122.2(8)    yes
C5 . C11 . H111 . 119.0    no
C14 . C11 . H111 . 118.8    no
C6 . C12 . C22 . 121.2(8)    yes
C6 . C12 . H121 . 119.8    no
C22 . C12 . H121 . 118.9    no
C9 . C13 . C5 . 121.1(8)    yes
C9 . C13 . H131 . 119.1    no
C5 . C13 . H131 . 119.7    no
C11 . C14 . C10 . 118.3(8)    yes
C11 . C14 . H141 . 120.9    no
C10 . C14 . H141 . 120.8    no
C7 . C15 . C21 . 122.8(8)    yes
C7 . C15 . H151 . 118.9    no
C21 . C15 . H151 . 118.3    no
C6 . C16 . C23 . 120.9(8)    yes
C6 . C16 . H161 . 119.8    no
C23 . C16 . H161 . 119.3    no
C22 . C17 . C23 . 120.1(7)    yes
C22 . C17 . H171 . 119.9    no
C23 . C17 . H171 . 120.0    no
C8 . C18 . C21 . 121.2(7)    yes
C8 . C18 . H181 . 119.6    no
C21 . C18 . H181 . 119.2    no
C21 . C20 . H201 . 110.5    no
C21 . C20 . H203 . 109.9    no
H201 . C20 . H203 . 108.9    no
C21 . C20 . H202 . 110.3    no
H201 . C20 . H202 . 108.9    no
H203 . C20 . H202 . 108.3    no
C20 . C21 . C18 . 121.8(8)    yes
C20 . C21 . C15 . 121.6(8)    yes
C18 . C21 . C15 . 116.6(7)    yes
C12 . C22 . C17 . 119.8(8)    yes
C12 . C22 . H221 . 119.3    no
C17 . C22 . H221 . 120.9    no
C16 . C23 . C17 . 120.2(8)    yes
C16 . C23 . H231 . 119.6    no
C17 . C23 . H231 . 120.2    no
S1 . N191 . H1912 . 119.9(20)    no
S1 . N41 . H413 . 119.7(20)    no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
   1   1   0  x   .
   0   1   0  x   .
# looking for ARCHIVE-HKL.CIF 
 
# end of ARCHIVE-HKL.CIF 
