# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2020

####################################################################### 
# 
# 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_oc2m-ks-unla_cu
_database_code_depnum_ccdc_archive 'CCDC 2035537'
loop_
_audit_author_name
_audit_author_address
'Elric Engelage'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2020-10-05 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        (S)-2-Isopropyl-1-tosylaziridine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H17 N O2 S'
_chemical_formula_weight         239.32

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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.27149(10)
_cell_length_b                   13.8374(3)
_cell_length_c                   14.1502(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1227.97(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    2170
_cell_measurement_theta_min      4.5
_cell_measurement_theta_max      66.5

_exptl_crystal_description       'cut needle'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.141
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -9 3 0.0321
1 -1 9 0.0405
2 -7 2 0.0668
-2 6 -6 0.0274
0 0 9 0.0430
0 0 -9 0.0316
2 -7 -4 0.0781
-2 6 5 0.0397
-4 -2 -1 0.0587
4 0 2 0.0989
0 8 -3 0.0160
loop_
_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
-0.1332 -8.5316 2.8458 -0.2476 0.4569 -0.8544
0.5508 -0.7548 9.0659 -0.7116 -0.4904 -0.5031
2.0679 -7.4692 2.0504 0.1409 0.0754 -0.9871
-1.6282 6.0306 -5.7251 0.2487 0.1364 0.9589
-0.0471 -0.1658 9.1808 -0.8105 -0.4412 -0.3854
0.0638 0.1061 -9.1812 0.8131 0.4426 0.3781
1.9388 -6.7825 -4.1349 0.6620 0.3592 -0.6578
-1.7703 6.1344 5.3886 -0.7456 -0.4048 0.5294
-3.9352 -1.8265 -1.4176 -0.4460 0.8194 0.3602
3.9657 -0.0238 2.0656 0.3983 -0.7312 -0.5538
-0.1274 8.4922 -2.9676 0.2203 -0.4068 0.8866
_exptl_absorpt_coefficient_mu    2.228
_exptl_absorpt_correction_T_min  0.38717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.474
_oxdiff_exptl_absorpt_empirical_full_max 2.581
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      170.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            17363
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.469
_diffrn_reflns_theta_max         66.489
_diffrn_reflns_theta_full        66.489
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2170
_reflns_number_gt                2108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1460228000
_diffrn_orient_matrix_UB_12      -0.0024737000
_diffrn_orient_matrix_UB_13      -0.0875740000
_diffrn_orient_matrix_UB_21      -0.1587050000
_diffrn_orient_matrix_UB_22      -0.0677910000
_diffrn_orient_matrix_UB_23      -0.0500939000
_diffrn_orient_matrix_UB_31      -0.1177669000
_diffrn_orient_matrix_UB_32      0.0883079000
_diffrn_orient_matrix_UB_33      -0.0409839000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  55.00   0.25    0.20    --   47.45  77.00  90.00  112
  2  ω     29.00  59.00   0.25    0.20    --   47.45  77.00 150.00  120
  3  ω     71.00 102.00   0.25    0.20    --   47.45  77.00 150.00  124
  4  ω     84.00 111.00   0.25    0.20    --   47.45  77.00  90.00  108
  5  ω    137.00 163.00   0.25    0.90    --  105.24  84.00  12.00  104
  6  ω    113.00 177.00   0.25    0.90    --  105.24  61.00 -30.00  256
  7  ω    132.00 177.00   0.25    0.90    --  105.24  30.00-150.00  180
  8  ω     97.00 136.00   0.25    0.90    --  105.24  15.00 -60.00  156
  9  ω    105.00 153.00   0.25    0.90    --  105.24  45.00   0.00  192
 10  ω     96.00 133.00   0.25    0.90    --  105.24  61.00  90.00  148
 11  ω     96.00 167.00   0.25    0.90    --  105.24  45.00  60.00  284
 12  ω    144.00 170.00   0.25    0.90    --  105.24  15.00 164.95  104
 13  ω     92.00 138.00   0.25    0.90    --  105.24  15.00 164.95  184
 14  ω     83.00 171.00   0.25    0.90    --  105.24  77.00  60.00  352
 15  ω     85.00 129.00   0.25    0.90    --  105.24  77.00 -60.00  176
 16  ω     91.00 132.00   0.25    0.90    --  105.24  61.00-180.00  164
 17  ω     46.00  72.00   0.25    0.20    --   47.45  77.00-180.00  104
 18  ω     34.00  99.00   0.25    0.20    --   47.45  57.00-120.00  260
 19  ω     27.00  66.00   0.25    0.20    --   47.45  77.00   0.00  156
 20  ω     26.00  57.00   0.25    0.20    --   47.45  77.00 120.00  124
 21  ω    -33.00  19.00   0.25    0.20    --  -47.45  84.00  12.00  208
 22  ω    -73.00 -36.00   0.25    0.20    --  -47.45  84.00  12.00  148
 23  ω     33.00  63.00   0.25    0.90    --  105.24 -61.00 -60.00  120
 24  ω     35.00 106.00   0.25    0.90    --  105.24 -94.00   0.00  284
 25  ω     66.00 106.00   0.25    0.90    --  105.24 -94.00 120.00  160
 26  ω     36.00 110.00   0.25    0.90    --  105.24-125.00 150.00  296
 27  ω    -21.00  42.00   0.25    0.20    --   47.45 -84.00-107.00  252
 28  ω     41.00 111.00   0.25    0.90    --  105.24-125.00-120.00  280
 29  ω     33.00  75.00   0.25    0.90    --  105.24 -62.00 -97.34  168
 30  ω     33.00 119.00   0.25    0.90    --  105.24 -84.00-107.00  344
 31  ω    -73.00 -47.00   0.25    0.90    --  -86.25  84.00  12.00  104
 32  ω   -108.00 -69.00   0.25    0.90    --  -86.25 -63.00 140.75  156
 33  ω    -87.00 -62.00   0.25    0.90    --  -86.25 -79.00 129.46  100
 34  ω    -89.00 -63.00   0.25    0.90    --  -86.25 -77.00  90.00  104
 35  ω    -92.00 -63.00   0.25    0.90    --  -86.25 -77.00 150.00  116
 36  ω   -105.00 -65.00   0.25    0.90    --  -86.25 -73.00  72.43  160
 37  ω    -90.00 -65.00   0.25    0.90    --  -86.25 -77.00  30.00  100
 38  ω    -94.00 -68.00   0.25    0.90    --  -86.25 -67.00  23.57  104
 39  ω    -90.00 -64.00   0.25    0.90    --  -86.25 -77.00   0.00  104
 40  ω    -80.00 -25.00   0.25    0.20    --  -47.45 -77.00   0.00  220
 41  ω   -102.00 -76.00   0.25    0.90    --  -86.25 -61.00 150.00  104
 42  ω   -103.00 -65.00   0.25    0.90    --  -86.25 -73.00 178.81  152
 43  ω   -144.00-117.00   0.25    0.90    --  -86.25 -77.00 150.00  108
 44  ω   -155.00-117.00   0.25    0.90    --  -86.25 -73.00 178.81  152
 45  ω   -119.00 -83.00   0.25    0.20    --  -47.45 -77.00   0.00  144
 46  ω   -117.00 -91.00   0.25    0.20    --  -47.45-125.00 -30.00  104
 47  ω   -128.00-102.00   0.25    0.90    --  -86.25 -84.00-107.00  104
 48  ω   -104.00 -65.00   0.25    0.90    --  -86.25 -77.00 -30.00  156
 49  ω   -108.00 -70.00   0.25    0.90    --  -86.25 -60.00  10.06  152
 50  ω   -148.00-122.00   0.25    0.90    --  -86.25 -77.00 -30.00  104
 51  ω   -158.00-119.00   0.25    0.90    --  -86.25 -77.00   0.00  156
 52  ω   -158.00-122.75   0.25    0.90    --  -86.25 -30.00 -60.00  141
;
_diffrn_measurement_method       'ω scans'

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    
;
 shelXT  G. M. Sheldrick, Acta Crystallogr., Sect. A: Found. Crystallogr.,
 2008, 64, 112-122.
 shelXle C. B. Huebschle, G. M. Sheldrick and B. Dittrich J. Appl. Cryst.
  (2011). 44, 1281-1284
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 Diamond 4 - Crystal and Molecular Structure Visualization
  Crystal Impact - Dr. H. Putz & Dr. K. Brandenburg GbR, 
  Kreuzherrenstr. 102, 53227 Bonn, Germany
  http://www.crystalimpact.com/diamond
 Mercury CSD 2.0 - New Features for the Visualization 
 and Investigation of Crystal Structures
  C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe,
  E. Pidcock, 
  L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
  J. Appl. Cryst., 41, 466-470, 2008
;
_computing_publication_material  
'WinGX L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0555P)²+0.1743P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 846 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(10)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         2170
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0840
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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_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
S1 S 0.32103(9) 0.53940(4) 0.57600(4) 0.02889(19) Uani 1 1 d . . . . .
O1 O 0.0919(3) 0.54158(14) 0.57357(12) 0.0364(4) Uani 1 1 d . . . . .
N1 N 0.4010(3) 0.63288(15) 0.51105(14) 0.0287(5) Uani 1 1 d . . . . .
C1 C 0.6088(5) 0.6641(2) 0.96553(19) 0.0425(7) Uani 1 1 d . . . . .
H1A H 0.510848 0.639147 1.013693 0.064 Uiso 1 1 calc R U . . .
H1B H 0.607922 0.734878 0.967045 0.064 Uiso 1 1 calc R U . . .
H1C H 0.753243 0.640520 0.978375 0.064 Uiso 1 1 calc R U . . .
C10 C 0.3555(4) 0.68158(18) 0.33890(16) 0.0301(5) Uani 1 1 d . . . . .
H10 H 0.392315 0.748144 0.361074 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1145(4) 0.6734(2) 0.3317(2) 0.0374(6) Uani 1 1 d . . . . .
H11A H 0.050274 0.688217 0.393122 0.056 Uiso 1 1 calc R U . . .
H11B H 0.075919 0.607440 0.312985 0.056 Uiso 1 1 calc R U . . .
H11C H 0.061750 0.719115 0.284255 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4646(5) 0.6640(2) 0.24369(18) 0.0385(6) Uani 1 1 d . . . . .
H12A H 0.619289 0.670450 0.251138 0.058 Uiso 1 1 calc R U . . .
H12B H 0.413590 0.711498 0.197585 0.058 Uiso 1 1 calc R U . . .
H12C H 0.430736 0.598704 0.221394 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5385(4) 0.62981(19) 0.86958(18) 0.0319(5) Uani 1 1 d . . . . .
O2 O 0.4263(3) 0.45129(13) 0.54928(13) 0.0395(5) Uani 1 1 d . . . . .
C3 C 0.6786(4) 0.58474(19) 0.80734(17) 0.0336(6) Uani 1 1 d . . . . .
H3 H 0.821134 0.573115 0.827089 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6172(4) 0.55630(19) 0.71764(18) 0.0326(6) Uani 1 1 d . . . . .
H4 H 0.715676 0.525722 0.676289 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2635(4) 0.61727(18) 0.75016(17) 0.0312(5) Uani 1 1 d . . . . .
H6 H 0.120920 0.628479 0.730251 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4079(4) 0.57347(18) 0.68928(17) 0.0284(5) Uani 1 1 d . . . . .
C7 C 0.3274(4) 0.64444(19) 0.83955(17) 0.0337(5) Uani 1 1 d . . . . .
H7 H 0.227487 0.673403 0.881320 0.040 Uiso 1 1 calc R U . . .
C9 C 0.4396(4) 0.60978(18) 0.40936(17) 0.0292(5) Uani 1 1 d . . . . .
H9 H 0.417226 0.540497 0.391885 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6232(4) 0.6279(2) 0.47266(17) 0.0346(6) Uani 1 1 d . . . . .
H8A H 0.702049 0.689326 0.464796 0.042 Uiso 1 1 calc R U . . .
H8AB H 0.712229 0.571851 0.491074 0.042 Uiso 1 1 calc R U . . .


_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 1.437(2) . ?
S1 O1 1.4377(18) . ?
S1 N1 1.664(2) . ?
S1 C5 1.757(2) . ?
N1 C9 1.494(3) . ?
N1 C8 1.498(3) . ?
C1 C2 1.504(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 C9 1.503(3) . ?
C10 C11 1.519(4) . ?
C10 C12 1.530(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C2 C3 1.392(4) . ?
C2 C7 1.405(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C6 C7 1.379(4) . ?
C6 C5 1.389(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C8 1.480(3) . ?
C9 H9 1.0000 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?

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 O1 118.08(12) . . ?
O2 S1 N1 112.07(11) . . ?
O1 S1 N1 105.76(11) . . ?
O2 S1 C5 108.97(12) . . ?
O1 S1 C5 109.03(11) . . ?
N1 S1 C5 101.64(11) . . ?
C9 N1 C8 59.33(15) . . ?
C9 N1 S1 114.49(16) . . ?
C8 N1 S1 116.40(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C10 C11 110.1(2) . . ?
C9 C10 C12 108.8(2) . . ?
C11 C10 C12 111.9(2) . . ?
C9 C10 H10 108.6 . . ?
C11 C10 H10 108.6 . . ?
C12 C10 H10 108.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C2 C7 117.9(2) . . ?
C3 C2 C1 121.8(2) . . ?
C7 C2 C1 120.2(2) . . ?
C4 C3 C2 122.2(2) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 118.6(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 S1 118.71(19) . . ?
C4 C5 S1 120.61(19) . . ?
C6 C7 C2 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C8 C9 N1 60.47(15) . . ?
C8 C9 C10 124.2(2) . . ?
N1 C9 C10 116.2(2) . . ?
C8 C9 H9 114.9 . . ?
N1 C9 H9 114.9 . . ?
C10 C9 H9 114.9 . . ?
C9 C8 N1 60.21(15) . . ?
C9 C8 H8A 117.8 . . ?
N1 C8 H8A 117.8 . . ?
C9 C8 H8AB 117.8 . . ?
N1 C8 H8AB 117.8 . . ?
H8A C8 H8AB 114.9 . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.056


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Crystallized from diethylether at -20°C'
