# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1038152'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2014-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C11 H13 N O7 S2'
_chemical_formula_sum            'C11 H13 N O7 S2'
_chemical_formula_weight         335.34
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   7.82043(19)
_cell_length_b                   10.2265(3)
_cell_length_c                   17.4910(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1398.86(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4007
_cell_measurement_temperature    299.0(4)
_cell_measurement_theta_max      62.2370
_cell_measurement_theta_min      4.9890
_exptl_absorpt_coefficient_mu    3.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6590
_diffrn_reflns_theta_full        62.51
_diffrn_reflns_theta_max         62.51
_diffrn_reflns_theta_min         5.01
_diffrn_ambient_temperature      299.0(4)
_diffrn_detector_area_resol_mean 8.0428
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -106.00  -72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.2729 -179.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega   43.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.2729   57.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega  -36.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.2729  -37.0000    0.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega   35.00   81.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500  179.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega   79.00  133.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500  111.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00   66.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -30.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
  7 omega  115.00  162.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500   30.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  8 omega   32.00   69.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -30.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
  9 omega   46.00   73.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -45.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   19.00   70.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500 -111.0000 -120.0000 51

#__ type_ start__ end____ width___ exp.time_
 11 omega  108.00  134.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00   60.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -30.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 13 omega   97.00  123.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500  111.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   56.00   96.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500  179.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
 15 omega  101.00  127.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500  179.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   82.00  109.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500  179.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 17 omega   42.00   76.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500  -45.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 18 omega   83.00  158.00   1.0000    1.6400
omega____ theta____ kappa____ phi______ frames
    -       90.3500   61.0000  120.0000 75

#__ type_ start__ end____ width___ exp.time_
 19 omega -110.00  -56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -34.2729 -179.0000 -150.0000 54

#__ type_ start__ end____ width___ exp.time_
 20 omega    4.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.2729   77.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
 21 omega   14.00  103.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.2729   57.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
 22 omega    4.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       34.2729   77.0000    0.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0170035000
_diffrn_orient_matrix_UB_12      0.1288467000
_diffrn_orient_matrix_UB_13      -0.0449786000
_diffrn_orient_matrix_UB_21      -0.1817305000
_diffrn_orient_matrix_UB_22      -0.0188372000
_diffrn_orient_matrix_UB_23      -0.0321398000
_diffrn_orient_matrix_UB_31      -0.0740610000
_diffrn_orient_matrix_UB_32      0.0757459000
_diffrn_orient_matrix_UB_33      0.0685759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2081
_reflns_number_total             2188
_reflns_odcompleteness_completeness 98.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1128
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C9(H9a,H9b)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C6(H6a), C7(H7)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
2.e Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S -0.14899(10) -0.14127(7) -0.88715(4) 0.0450(2) Uani 1 d . . .
S2 S -0.32929(10) 0.10090(7) -0.73271(5) 0.0476(2) Uani 1 d . . .
O7 O 0.2128(3) -0.0432(2) -0.76608(16) 0.0593(7) Uani 1 d . . .
O2 O -0.2119(3) -0.2673(2) -0.86583(15) 0.0572(6) Uani 1 d . . .
O6 O 0.2320(3) 0.1454(2) -0.82963(15) 0.0540(6) Uani 1 d . . .
H6 H 0.3329 0.1417 -0.8171 0.081 Uiso 1 calc . . GR
N1 N -0.1370(3) -0.0596(2) -0.80564(13) 0.0406(6) Uani 1 d . . .
C11 C 0.1478(4) 0.0462(3) -0.79850(16) 0.0408(6) Uani 1 d . . .
C10 C -0.0453(4) 0.0675(3) -0.80744(18) 0.0419(7) Uani 1 d . . .
H10 H -0.0687 0.1124 -0.8558 0.050 Uiso 1 calc . . R
O1 O -0.6464(4) 0.1377(2) -1.07817(15) 0.0651(7) Uani 1 d . . .
C4 C -0.4687(4) -0.1059(3) -0.94460(17) 0.0479(8) Uani 1 d . . .
H4 H -0.5015 -0.1767 -0.9146 0.058 Uiso 1 calc . . R
C1 C -0.8182(5) 0.0924(4) -1.0838(3) 0.0699(11) Uani 1 d . . .
H1A H -0.8790 0.1444 -1.1206 0.105 Uiso 1 calc . . GR
H1B H -0.8729 0.0996 -1.0349 0.105 Uiso 1 calc . . GR
H1C H -0.8185 0.0026 -1.0999 0.105 Uiso 1 calc . . GR
O3 O 0.0142(3) -0.1244(3) -0.92089(15) 0.0626(7) Uani 1 d . . .
O4 O -0.4240(3) 0.1536(2) -0.79610(16) 0.0635(7) Uani 1 d . . .
O5 O -0.3959(4) 0.1177(3) -0.65788(16) 0.0753(8) Uani 1 d . . .
C3 C -0.5889(5) -0.0414(3) -0.98945(18) 0.0497(8) Uani 1 d . . .
H3 H -0.7018 -0.0700 -0.9902 0.060 Uiso 1 calc . . R
C2 C -0.5405(4) 0.0651(3) -1.03291(17) 0.0479(8) Uani 1 d . . .
C6 C -0.2528(5) 0.0433(4) -0.98854(18) 0.0541(8) Uani 1 d . . .
H6A H -0.1399 0.0719 -0.9877 0.065 Uiso 1 calc . . R
C7 C -0.3703(5) 0.1076(4) -1.03283(19) 0.0573(9) Uani 1 d . . .
H7 H -0.3373 0.1787 -1.0625 0.069 Uiso 1 calc . . R
C8 C -0.2803(4) -0.0665(3) -0.75346(18) 0.0469(7) Uani 1 d . . .
H8A H -0.2494 -0.1134 -0.7073 0.056 Uiso 1 calc . . R
H8B H -0.3770 -0.1099 -0.7772 0.056 Uiso 1 calc . . R
C5 C -0.3006(4) -0.0646(3) -0.94462(16) 0.0460(7) Uani 1 d . . .
C9 C -0.1118(4) 0.1486(3) -0.7412(2) 0.0503(8) Uani 1 d . . .
H9A H -0.1025 0.2413 -0.7522 0.060 Uiso 1 calc . . R
H9B H -0.0492 0.1295 -0.6947 0.060 Uiso 1 calc . . R


_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
S1 O2 1.429(2) . ?
S1 N1 1.655(2) . ?
S1 O3 1.417(3) . ?
S1 C5 1.741(3) . ?
S2 O4 1.438(3) . ?
S2 O5 1.419(3) . ?
S2 C8 1.792(3) . ?
S2 C9 1.776(3) . ?
O7 C11 1.190(4) . ?
O6 C11 1.326(4) . ?
N1 C10 1.484(4) . ?
N1 C8 1.447(4) . ?
C11 C10 1.534(4) . ?
C10 C9 1.517(4) . ?
O1 C1 1.425(5) . ?
O1 C2 1.365(4) . ?
C4 C3 1.390(5) . ?
C4 C5 1.381(5) . ?
C3 C2 1.382(5) . ?
C2 C7 1.400(5) . ?
C6 C7 1.370(5) . ?
C6 C5 1.395(5) . ?

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
O2 S1 N1 104.46(14) . . ?
O2 S1 C5 108.81(16) . . ?
N1 S1 C5 107.98(14) . . ?
O3 S1 O2 121.93(17) . . ?
O3 S1 N1 104.26(14) . . ?
O3 S1 C5 108.55(16) . . ?
O4 S2 C8 108.20(16) . . ?
O4 S2 C9 108.97(16) . . ?
O5 S2 O4 118.48(18) . . ?
O5 S2 C8 112.38(17) . . ?
O5 S2 C9 113.32(18) . . ?
C9 S2 C8 92.33(15) . . ?
C10 N1 S1 116.8(2) . . ?
C8 N1 S1 118.3(2) . . ?
C8 N1 C10 115.5(2) . . ?
O7 C11 O6 124.9(3) . . ?
O7 C11 C10 125.3(3) . . ?
O6 C11 C10 109.8(2) . . ?
N1 C10 C11 110.4(2) . . ?
N1 C10 C9 107.3(3) . . ?
C9 C10 C11 109.7(2) . . ?
C2 O1 C1 115.8(3) . . ?
C5 C4 C3 119.9(3) . . ?
C2 C3 C4 119.9(3) . . ?
O1 C2 C3 125.6(3) . . ?
O1 C2 C7 114.1(3) . . ?
C3 C2 C7 120.3(3) . . ?
C7 C6 C5 120.8(3) . . ?
C6 C7 C2 119.3(3) . . ?
N1 C8 S2 104.3(2) . . ?
C4 C5 S1 120.7(3) . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 S1 119.5(3) . . ?
C10 C9 S2 104.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'







####################################################################### 
# 
# 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_kj-20140705-abs
_database_code_depnum_ccdc_archive 'CCDC 1055407'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_audit_creation_date             2015-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C11 H12 N2 O7 S'
_chemical_formula_sum            'C11 H12 N2 O7 S'
_chemical_formula_weight         316.29
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+1/4'
'-x, -y, z+1/2'
'y, -x, z+3/4'

_cell_length_a                   15.41418(14)
_cell_length_b                   15.41418(14)
_cell_length_c                   5.95145(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1414.04(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8039
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.4460
_cell_measurement_theta_min      4.0460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.388
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       neddle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.4309
_exptl_crystal_size_mid          0.0456
_exptl_crystal_size_min          0.0349
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            16150
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.161
_diffrn_reflns_theta_min         2.867
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.6525
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -76.00  -23.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega  -29.00   10.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega  -68.00   17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   77.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
  4 omega  -44.00   30.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000   30.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega  -43.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -67.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega   70.00  117.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175 -125.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
  8 omega   61.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175  -30.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
  9 omega  114.00  175.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175  125.0000  150.0000 61

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175  -30.0000  150.0000 39

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175  -30.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
 12 omega   66.00  167.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175   15.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
 13 omega   45.00  133.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175  -77.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 14 omega   94.00  120.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175 -125.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   71.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175   15.0000 -150.0000 105

#__ type_ start__ end____ width___ exp.time_
 16 omega   81.00  107.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175  -94.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   64.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175  -30.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega   63.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175  -45.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   90.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175  -30.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 20 omega   44.00  131.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175  -61.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
 21 omega -107.00  -13.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000 -150.0000 94

#__ type_ start__ end____ width___ exp.time_
 22 omega -107.00  -13.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
 23 omega   22.00  113.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3689   38.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 24 omega   12.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3689   77.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
 25 omega   12.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3689   77.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 26 omega   76.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
 27 omega   66.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175   15.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 28 omega   78.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3175   70.0000 -139.1103 37
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0515595000
_diffrn_orient_matrix_UB_12      -0.0852891000
_diffrn_orient_matrix_UB_13      0.0192254000
_diffrn_orient_matrix_UB_21      -0.0853345000
_diffrn_orient_matrix_UB_22      0.0519162000
_diffrn_orient_matrix_UB_23      0.0097385000
_diffrn_orient_matrix_UB_31      -0.0070628000
_diffrn_orient_matrix_UB_32      -0.0043791000
_diffrn_orient_matrix_UB_33      -0.2579414000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_reflns_Friedel_coverage         0.605
_reflns_Friedel_fraction_full    0.771
_reflns_Friedel_fraction_max     0.741
_reflns_number_gt                2362
_reflns_number_total             2557
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.023(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2557
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0599P)²+0.1552P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
2.e Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.4685(2) 0.7268(2) -0.2009(8) 0.0465(8) Uani 1 1 d . . . . .
C2 C 0.4755(2) 0.8017(3) -0.3266(7) 0.0466(8) Uani 1 1 d . . . . .
H2 H 0.4473 0.8071 -0.4640 0.056 Uiso 1 1 calc R . . . .
C3 C 0.5258(2) 0.8685(2) -0.2426(6) 0.0389(7) Uani 1 1 d . . . . .
H3 H 0.5323 0.9198 -0.3233 0.047 Uiso 1 1 calc R . . . .
C4 C 0.56636(18) 0.8581(2) -0.0364(6) 0.0330(6) Uani 1 1 d . . . . .
C5 C 0.5573(2) 0.7827(2) 0.0895(7) 0.0423(8) Uani 1 1 d . . . . .
H5 H 0.5839 0.7776 0.2292 0.051 Uiso 1 1 calc R . . . .
C6 C 0.5082(2) 0.7154(2) 0.0043(8) 0.0502(10) Uani 1 1 d . . . . .
H6 H 0.5021 0.6638 0.0834 0.060 Uiso 1 1 calc R . . . .
C7 C 0.7479(2) 0.9294(2) -0.2629(6) 0.0408(8) Uani 1 1 d . . . . .
H7A H 0.6984 0.9529 -0.3430 0.049 Uiso 1 1 calc R . . . .
H7B H 0.7985 0.9646 -0.2960 0.049 Uiso 1 1 calc R . . . .
C8 C 0.8169(2) 0.8094(2) -0.1475(7) 0.0434(8) Uani 1 1 d . . . . .
H8 H 0.8766 0.8288 -0.1731 0.052 Uiso 1 1 calc R . . . .
C9 C 0.78079(18) 0.85353(19) 0.0700(6) 0.0342(6) Uani 1 1 d . . . . .
H9 H 0.7423 0.8137 0.1508 0.041 Uiso 1 1 calc R . . . .
C10 C 0.85344(19) 0.8836(2) 0.2214(6) 0.0344(7) Uani 1 1 d . . . . .
C11 C 0.8143(4) 0.7112(3) -0.1477(11) 0.0751(15) Uani 1 1 d . . . . .
H11A H 0.7553 0.6920 -0.1346 0.113 Uiso 1 1 calc GR . . . .
H11B H 0.8474 0.6895 -0.0231 0.113 Uiso 1 1 calc GR . . . .
H11C H 0.8386 0.6898 -0.2856 0.113 Uiso 1 1 calc GR . . . .
N1 N 0.4132(2) 0.6565(3) -0.2925(10) 0.0729(12) Uani 1 1 d . . . . .
N2 N 0.73125(16) 0.92696(17) -0.0203(5) 0.0335(6) Uani 1 1 d . . . . .
O1 O 0.3800(3) 0.6658(3) -0.4720(10) 0.1159(17) Uani 1 1 d . . . . .
O2 O 0.4051(3) 0.5914(2) -0.1796(10) 0.1115(16) Uani 1 1 d . . . . .
O3 O 0.60401(16) 1.02145(15) -0.0448(5) 0.0476(6) Uani 1 1 d . . . . .
O4 O 0.63337(15) 0.93822(18) 0.3035(5) 0.0528(7) Uani 1 1 d . . . . .
O5 O 0.76240(16) 0.84201(16) -0.3232(5) 0.0462(6) Uani 1 1 d . . . . .
O6 O 0.86886(15) 0.95843(14) 0.2686(5) 0.0445(6) Uani 1 1 d . . . . .
O7 O 0.89906(14) 0.81681(14) 0.2922(5) 0.0431(6) Uani 1 1 d . . . . .
H7 H 0.9427 0.8342 0.3567 0.065 Uiso 1 1 calc GR . . . .
S1 S 0.63161(4) 0.94401(5) 0.06471(13) 0.03531(19) Uani 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
C1 C2 1.380(5) . ?
C1 C6 1.378(6) . ?
C1 N1 1.482(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(5) . ?
C4 C5 1.390(5) . ?
C4 S1 1.769(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(5) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N2 1.467(4) . ?
C7 O5 1.412(4) . ?
C8 H8 0.9800 . ?
C8 C9 1.564(5) . ?
C8 C11 1.514(5) . ?
C8 O5 1.433(4) . ?
C9 H9 0.9800 . ?
C9 C10 1.510(4) . ?
C9 N2 1.467(4) . ?
C10 O6 1.210(4) . ?
C10 O7 1.317(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N1 O1 1.193(7) . ?
N1 O2 1.215(6) . ?
N2 S1 1.638(3) . ?
O3 S1 1.425(3) . ?
O4 S1 1.424(3) . ?
O7 H7 0.8200 . ?

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 N1 117.2(4) . . ?
C6 C1 C2 123.5(3) . . ?
C6 C1 N1 119.2(4) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.1(4) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 S1 118.1(2) . . ?
C5 C4 S1 120.0(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C5 118.3(3) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
H7A C7 H7B 108.9 . . ?
N2 C7 H7A 110.8 . . ?
N2 C7 H7B 110.8 . . ?
O5 C7 H7A 110.8 . . ?
O5 C7 H7B 110.8 . . ?
O5 C7 N2 104.7(3) . . ?
C9 C8 H8 109.3 . . ?
C11 C8 H8 109.3 . . ?
C11 C8 C9 115.2(4) . . ?
O5 C8 H8 109.3 . . ?
O5 C8 C9 104.0(2) . . ?
O5 C8 C11 109.5(3) . . ?
C8 C9 H9 110.4 . . ?
C10 C9 C8 111.3(2) . . ?
C10 C9 H9 110.4 . . ?
N2 C9 C8 102.6(3) . . ?
N2 C9 H9 110.4 . . ?
N2 C9 C10 111.6(2) . . ?
O6 C10 C9 125.2(3) . . ?
O6 C10 O7 124.5(3) . . ?
O7 C10 C9 110.3(3) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 N1 C1 119.2(5) . . ?
O1 N1 O2 123.4(5) . . ?
O2 N1 C1 117.4(5) . . ?
C7 N2 C9 106.8(3) . . ?
C7 N2 S1 117.7(2) . . ?
C9 N2 S1 119.9(2) . . ?
C7 O5 C8 104.0(3) . . ?
C10 O7 H7 109.5 . . ?
N2 S1 C4 107.93(14) . . ?
O3 S1 C4 107.58(15) . . ?
O3 S1 N2 105.84(15) . . ?
O4 S1 C4 107.65(16) . . ?
O4 S1 N2 106.28(15) . . ?
O4 S1 O3 120.98(17) . . ?

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
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C1 C6 C5 0.4(6) . . . . ?
C2 C1 N1 O1 2.7(6) . . . . ?
C2 C1 N1 O2 -178.2(4) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C2 C3 C4 S1 179.0(3) . . . . ?
C3 C4 C5 C6 1.6(5) . . . . ?
C3 C4 S1 N2 -91.6(3) . . . . ?
C3 C4 S1 O3 22.2(3) . . . . ?
C3 C4 S1 O4 154.1(3) . . . . ?
C4 C5 C6 C1 -1.5(5) . . . . ?
C5 C4 S1 N2 88.1(3) . . . . ?
C5 C4 S1 O3 -158.1(3) . . . . ?
C5 C4 S1 O4 -26.2(3) . . . . ?
C6 C1 C2 C3 0.5(6) . . . . ?
C6 C1 N1 O1 -178.7(5) . . . . ?
C6 C1 N1 O2 0.4(6) . . . . ?
C7 N2 S1 C4 64.8(3) . . . . ?
C7 N2 S1 O3 -50.1(3) . . . . ?
C7 N2 S1 O4 -180.0(2) . . . . ?
C8 C9 C10 O6 115.4(4) . . . . ?
C8 C9 C10 O7 -63.4(4) . . . . ?
C8 C9 N2 C7 -6.6(3) . . . . ?
C8 C9 N2 S1 130.6(2) . . . . ?
C9 C8 O5 C7 38.2(3) . . . . ?
C9 N2 S1 C4 -67.9(3) . . . . ?
C9 N2 S1 O3 177.2(2) . . . . ?
C9 N2 S1 O4 47.4(3) . . . . ?
C10 C9 N2 C7 112.7(3) . . . . ?
C10 C9 N2 S1 -110.2(3) . . . . ?
C11 C8 C9 C10 101.8(4) . . . . ?
C11 C8 C9 N2 -138.8(3) . . . . ?
C11 C8 O5 C7 161.9(4) . . . . ?
N1 C1 C2 C3 179.1(3) . . . . ?
N1 C1 C6 C5 -178.1(3) . . . . ?
N2 C7 O5 C8 -43.0(3) . . . . ?
N2 C9 C10 O6 1.5(5) . . . . ?
N2 C9 C10 O7 -177.3(3) . . . . ?
O5 C7 N2 C9 30.5(3) . . . . ?
O5 C7 N2 S1 -107.8(3) . . . . ?
O5 C8 C9 C10 -138.3(3) . . . . ?
O5 C8 C9 N2 -18.8(3) . . . . ?
S1 C4 C5 C6 -178.1(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 -3 0 0.0246 9.0123 -2.9945 0.0001 -0.2093 -0.9245 -0.0506
3 9 0 0.0295 2.9954 9.0121 -0.0008 -0.9231 0.2123 -0.0604
-1 -1 -4 0.1213 -0.9982 -1.0082 -4.0045 0.0605 -0.0062 1.0444
0 -1 4 0.3000 -0.0011 -0.9948 4.0047 0.1619 -0.0126 -1.0286
9 5 0 0.0279 9.0053 5.0137 -0.0006 -0.8919 -0.5082 -0.0854
-7 7 0 0.0197 -7.0136 7.0005 -0.0005 -0.2355 0.9619 0.0190
-9 -3 0 0.0181 -9.0071 -3.0116 0.0004 0.7213 0.6123 0.0767
4 -9 0 0.0082 4.0122 -9.0054 0.0007 0.5612 -0.8099 0.0109
-6 -8 0 0.0148 -5.9995 -8.0139 0.0008 0.9928 0.0959 0.0773

_olex2_submission_special_instructions 'No special instructions were received'
