####################################################################### 
# 
# 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_ca121021_1_1
_database_code_depnum_ccdc_archive 'CCDC 2149823'
loop_
_audit_author_name
_audit_author_address
'Trapp Nils'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_audit_creation_date             2021-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
david.fischer@org.chem.ethz.ch

_audit_contact_author_address    ?
_audit_contact_author_email      ?
_audit_contact_author_phone      ?
_publ_contact_author_id_orcid    ?
_publ_section_acknowledgements   
;
X-Ray services provided by SMoCC - The Small Molecule Crystallography
Center of ETH Zurich. 
;
_publ_section_references         
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H13 N O3 S'
_chemical_formula_sum            'C11 H13 N O3 S'
_chemical_formula_weight         239.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H15 N O3 S'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5584(2)
_cell_length_b                   11.0650(3)
_cell_length_c                   14.3491(4)
_cell_angle_alpha                83.402(2)
_cell_angle_beta                 81.007(2)
_cell_angle_gamma                75.074(2)
_cell_volume                     1141.82(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16713
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      79.0400
_cell_measurement_theta_min      3.1160
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.101a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 9 0.0461
4 3 -2 0.0602
-2 -1 -9 0.0405
2 1 -8 0.0630
-5 -3 -3 0.0670
3 -5 0 0.0631
4 6 1 0.0720
-4 3 -1 0.0567
-3 -6 -1 0.0791
-1 6 0 0.0856
1 -5 -5 0.0654
3 -3 -3 0.0674
-3 -6 -4 0.0703
3 -2 -5 0.0648
-1 -3 -9 0.0404
0 -2 -9 0.0489
3 4 -4 0.0659
4 4 -1 0.0574
-4 -4 3 0.0761
-4 1 -5 0.0430
4 5 -1 0.0576
-4 2 3 0.0613
1 -4 7 0.0719
-4 -5 -5 0.0646

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.099
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
0.5962 0.4521 9.2991 -0.9957 0.0254 0.0889
4.4571 3.1030 -1.8707 0.3295 -0.0068 0.9441
-1.9384 -1.3876 -9.0238 0.9279 -0.0242 -0.3721
2.1140 1.4460 -7.5373 0.8804 -0.0216 0.4738
-4.7567 -3.3292 -2.5351 0.1418 -0.0052 -0.9899
2.5567 -4.9667 0.0563 -0.0216 -0.9481 0.3203
3.7294 5.8615 1.2442 0.0120 0.4587 0.8835
-3.9654 2.5888 -0.5207 0.0143 0.7519 -0.6593
-3.2999 -6.3754 -1.1511 -0.0206 -0.5728 -0.8198
-1.1372 6.3244 0.3335 0.0239 0.9999 -0.0117
1.0343 -5.4471 -4.8942 0.4823 -0.8768 0.0390
3.4005 -2.7258 -3.3857 0.3986 -0.7242 0.5646
-2.8958 -6.2785 -4.2139 0.3221 -0.6057 -0.7284
3.1781 -1.7637 -5.1828 0.6026 -0.5713 0.5610
-1.2968 -3.0581 -8.7969 0.8938 -0.3211 -0.3062
0.4680 -1.8981 -8.7850 0.9413 -0.3318 0.0624
3.4650 4.1179 -3.9989 0.5555 0.2284 0.7990
4.4345 3.9077 -1.1135 0.2570 0.1100 0.9627
-3.8990 -4.1077 2.9351 -0.4478 -0.1867 -0.8759
-3.9625 1.0756 -5.1002 0.4936 0.5291 -0.6889
4.1837 4.7724 -0.8224 0.2317 0.2566 0.9422
-3.7859 1.6839 3.3923 -0.4203 0.6159 -0.6705
1.0884 -3.9789 6.6605 -0.7563 -0.6505 0.0497
-3.6140 -4.9677 -5.4008 0.4546 -0.3538 -0.8164

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24269
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.226
_diffrn_reflns_theta_min         3.128
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  53.00   0.50    0.10    --   50.00  75.00   7.50   50
  2  ω     29.00  63.00   0.50    0.10    --   47.25  64.00  22.10   68
  3  ω     80.00 107.00   0.50    0.10    --   50.00  75.00   7.50   54
  4  ω     32.00  68.00   0.50    0.10    --   47.25  57.00 -60.00   72
  5  ω     28.00  55.00   0.50    0.10    --   50.00  77.00-149.50   54
  6  ω     34.00  62.00   0.50    0.10    --   47.25  57.00-150.00   56
  7  ω     25.00  53.00   0.50    0.10    --   47.25  77.00 -90.00   56
  8  ω     38.00  84.00   0.50    0.10    --   47.25  38.00  30.00   92
  9  ω     32.00  92.00   0.50    0.10    --   47.25  57.00 120.00  120
 10  ω     30.00  57.00   0.50    0.10    --   54.00  77.00 136.93   54
 11  ω     51.00  90.00   0.50    0.10    --   74.00  77.00 114.96   78
 12  ω     51.00  78.00   0.50    0.10    --   74.00  77.00  98.95   54
 13  ω     47.00  74.00   0.50    0.10    --   70.00  77.00  69.74   54
 14  ω     35.00  85.00   0.50    0.10    --   58.00  77.00  55.56  100
 15  ω     87.00 167.00   0.50    0.30    --  110.00  77.00   0.00  160
 16  ω    136.00 173.00   0.50    0.30    --  110.00  77.00 -60.00   74
 17  ω     87.00 123.00   0.50    0.30    --  110.00  77.00 -60.00   72
 18  ω    132.00 159.00   0.50    0.30    --  110.00  77.00-180.00   54
 19  ω     86.00 126.00   0.50    0.30    --  110.00  77.00-180.00   80
 20  ω     42.00  69.00   0.50    0.10    --   66.00  77.00 -73.06   54
 21  ω    141.00 176.00   0.50    0.30    --  110.00  77.00  30.00   70
 22  ω    134.00 171.00   0.50    0.30    --  110.00  77.00  90.00   74
 23  ω    134.00 174.00   0.50    0.30    --  110.00  77.00 150.00   80
 24  ω     86.00 112.00   0.50    0.30    --  110.00  77.00 150.00   52
 25  ω     87.00 127.00   0.50    0.30    --  110.00  77.00  90.00   80
 26  ω     87.00 129.00   0.50    0.30    --  110.00  77.00  30.00   84
 27  ω     86.00 124.00   0.50    0.30    --  110.00  77.00 120.00   76
 28  ω     87.00 114.00   0.50    0.30    --  110.00  77.00 -30.00   54
 29  ω    130.00 168.00   0.50    0.30    --  110.00  77.00 -30.00   76
 30  ω    132.00 176.00   0.50    0.30    --  110.00  77.00 -90.00   88
 31  ω    122.00 176.00   0.50    0.30    --  110.00  77.00-150.00  108
 32  ω     88.00 113.00   0.50    0.30    --  110.00  77.00-150.00   50
 33  ω     88.00 161.00   0.50    0.30    --  110.00  77.00-120.00  146
 34  ω     87.00 127.00   0.50    0.30    --  110.00  77.00 -90.00   80
 35  ω     48.00  75.00   0.50    0.10    --   70.00  76.00-125.94   54
 36  ω    130.00 162.00   0.50    0.30    --  110.00  77.00 120.00   64
 37  ω     88.00 115.00   0.50    0.10    --   58.00  76.00 154.41   54
 38  ω     36.00  61.00   0.50    0.10    --   58.00  76.00 154.41   50
 39  ω     40.00  65.00   0.50    0.10    --   62.00  76.00  94.28   50
 40  ω     36.00  72.00   0.50    0.10    --   58.00  74.00  27.11   72
 41  ω     44.00  75.00   0.50    0.10    --   66.00  73.00  65.24   62
 42  ω     52.00  78.00   0.50    0.10    --   74.00  73.00 -35.59   52
 43  ω     49.00  77.00   0.50    0.10    --   70.00  75.00 -61.07   56
 44  ω     83.00 110.00   0.50    0.10    --   70.00  75.00 -61.07   54
 45  ω     60.00 119.00   0.50    0.30    --   82.00  76.00-102.63  118
 46  ω     55.00  88.00   0.50    0.10    --   74.00  66.00   8.60   66
 47  ω     57.00  87.00   0.50    0.10    --   78.00  72.00 141.88   60
 48  ω     76.00 128.00   0.50    0.30    --   94.00  63.00  79.85  104
 49  ω    130.00 160.00   0.50    0.30    --   94.00  63.00  79.85   60
 50  ω    144.00 176.00   0.50    0.30    --  110.00  57.00  60.00   64
 51  ω     97.00 140.00   0.50    0.30    --  110.00  57.00  60.00   86
 52  ω     96.00 123.00   0.50    0.30    --  110.00  57.00  30.00   54
 53  ω    101.00 128.00   0.50    0.30    --  110.00  38.00   0.00   54
 54  ω     99.00 135.00   0.50    0.30    --  110.00  38.00 -60.00   72
 55  ω    101.00 137.00   0.50    0.30    --  110.00  38.00 -30.00   72
 56  ω     64.00 100.00   0.50    0.10    --   78.00  53.00 -28.42   72
 57  ω    118.00 150.00   0.50    0.10    --   78.00  53.00 -28.42   64
 58  ω    103.00 133.00   0.50    0.30    --  110.00  38.00-120.00   60
 59  ω    101.00 137.00   0.50    0.30    --  110.00  38.00-180.00   72
 60  ω    100.00 138.00   0.50    0.30    --  110.00  38.00-150.00   76
 61  ω     99.00 126.00   0.50    0.30    --  110.00  38.00  30.00   54
 62  ω     94.00 140.00   0.50    0.30    --  110.00  57.00 150.00   92
 63  ω     58.00  83.00   0.50    0.30    --  110.00 -99.00 -30.00   50
 64  ω     67.00 113.00   0.50    0.30    --  110.00-125.00 -60.00   92
 65  ω     43.00 104.00   0.50    0.30    --  110.00 -99.00   0.00  122
 66  ω     41.00 102.00   0.50    0.30    --  110.00 -99.00  60.00  122
 67  ω     67.00 105.00   0.50    0.30    --  110.00-125.00-180.00   76
 68  ω     55.00  86.00   0.50    0.30    --  110.00 -99.00-150.00   62
 69  ω     65.00  92.00   0.50    0.30    --  110.00 -99.00 -90.00   54
 70  ω    -24.00   4.00   0.50    0.10    --   47.25 -19.00 120.00   56
 71  ω     42.00  67.00   0.50    0.30    --  110.00 -57.00  30.00   50
 72  ω     38.00  63.00   0.50    0.30    --  110.00 -57.00  90.00   50
 73  ω     46.00 134.00   0.50    0.30    --  110.00 -77.00  90.00  176
 74  ω     40.00  68.00   0.50    0.30    --  110.00 -57.00 -30.00   56
 75  ω     38.00  68.00   0.50    0.30    --  110.00 -57.00 -90.00   60
 76  ω     38.00  67.00   0.50    0.30    --  110.00 -57.00-150.00   58
 77  ω     80.00 116.00   0.50    0.10    --   47.25 178.00-150.00   72
 78  ω    -89.00 -62.00   0.50    0.10    --  -47.25 130.00-145.00   54
 79  ω    -86.00 -14.00   0.50    0.30    --  -70.00 125.00-180.00  144
 80  ω    -51.00 -20.00   0.50    0.10    --  -47.25 130.00-145.00   62
 81  ω    -35.00   4.00   0.50    0.30    --  -70.00  38.00 -30.00   78
 82  ω   -111.00 -34.00   0.50    0.10    --  -47.25 -17.00-111.25  154
 83  ω    -77.00 -50.00   0.50    0.10    --  -47.25 -77.00 -30.00   54
 84  ω    -49.00 -23.00   0.50    0.10    --  -47.25 -77.00 -30.00   52
 85  ω    -58.00 -31.00   0.50    0.10    --  -47.25 -57.00-150.00   54
 86  ω   -121.00 -35.00   0.50    0.10    --  -47.25 -24.00-161.98  172
 87  ω    -80.00 -46.00   0.50    0.30    --  -70.00 -77.00-120.00   68
 88  ω    -73.00 -46.00   0.50    0.30    --  -70.00 -77.00 -90.00   54
 89  ω    -74.00 -47.00   0.50    0.30    --  -70.00 -74.00-146.95   54
 90  ω    -79.00 -50.00   0.50    0.30    --  -70.00 -73.00-171.59   58
 91  ω   -135.00 -99.00   0.50    0.30    --  -70.00 -73.00-171.59   72
 92  ω    -74.00 -47.00   0.50    0.30    --  -70.00 -77.00   0.00   54
 93  ω    -86.00 -51.00   0.50    0.30    --  -70.00 -66.00 140.48   70
 94  ω   -141.00 -75.00   0.50    0.30    --  -70.00-125.00 -90.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0191650000
_diffrn_orient_matrix_UB_12      0.0129753000
_diffrn_orient_matrix_UB_13      -0.1089362000
_diffrn_orient_matrix_UB_21      -0.0982882000
_diffrn_orient_matrix_UB_22      0.1403194000
_diffrn_orient_matrix_UB_23      0.0022144000
_diffrn_orient_matrix_UB_31      0.1877686000
_diffrn_orient_matrix_UB_32      0.0321237000
_diffrn_orient_matrix_UB_33      -0.0040361000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4347
_reflns_number_total             4756
_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 1.171.41.101a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.101a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.101a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4756
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.084
_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)+(0.0336P)²+2.2002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1368
_refine_special_details          'Disorder in both moieties.'
_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
2. Restrained distances
 O1A-C1A \\sim O1B-C1A
 with sigma of 0.02
 C2B-C1A \\sim C2A-C1A
 with sigma of 0.02
 C4B-C3B \\sim C4A-C3A
 with sigma of 0.02
 N1A-C3B \\sim N1A-C3A
 with sigma of 0.02
 C3A-C2A \\sim C3B-C2B
 with sigma of 0.02
 C2C-C1C \\sim C2D-C1C
 with sigma of 0.02
 C3D-C2D \\sim C3C-C2C
 with sigma of 0.02
 O1D-C1C \\sim O1C-C1C
 with sigma of 0.02
 N1C-C3C \\sim N1C-C3D
 with sigma of 0.02
 C4D-C3D \\sim C4C-C3C
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O1B, N1A, C1A, C2B, C3B, C4B, C2A, C3A, C4A, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1D, N1C, C1C, C2D, C3D, C4D, C2C, C3C, C4C, O1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4BA)=
 Sof(H4BB)=Sof(H4BC)=Sof(O1D)=Sof(C2D)=Sof(H2DA)=Sof(H2DB)=Sof(C3D)=Sof(H3D)=
 Sof(C4D)=Sof(H4DA)=Sof(H4DB)=Sof(H4DC)=1-FVAR(1)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(H4AC)=Sof(O1A)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(C3C)=Sof(H3C)=Sof(C4C)=
 Sof(H4CA)=Sof(H4CB)=Sof(H4CC)=Sof(O1C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C3B(H3B), C3D(H3D), C3A(H3A), C3C(H3C)
5.b Secondary CH2 refined with riding coordinates:
 C2B(H2BA,H2BB), C2D(H2DA,H2DB), C2A(H2AA,H2AB), C2C(H2CA,H2CB)
5.c Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A), C6C(H6C), C7C(H7C), C9C(H9C),
 C10C(H10C)
5.d Idealised Me refined as rotating group:
 C4B(H4BA,H4BB,H4BC), C11A(H11A,H11B,H11C), C4D(H4DA,H4DB,H4DC), C11C(H11D,
 H11E,H11F), C4A(H4AA,H4AB,H4AC), C4C(H4CA,H4CB,H4CC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S1A S 0.83786(9) -0.07277(6) 0.19013(5) 0.02785(17) Uani 1 1 d . . . . .
O1B O 1.2960(17) -0.1871(8) 0.1656(8) 0.048(2) Uani 0.401(6) 1 d D . P A 2
O2A O 0.8728(3) -0.19877(18) 0.16522(15) 0.0351(5) Uani 1 1 d . . . . .
O3A O 0.6845(3) 0.02196(19) 0.15965(15) 0.0362(5) Uani 1 1 d . . . . .
N1A N 1.0232(3) -0.0223(2) 0.14394(17) 0.0298(5) Uani 1 1 d D . . . .
C1A C 1.2122(4) -0.0835(3) 0.1304(3) 0.0408(7) Uani 1 1 d D . . . .
C2B C 1.2697(14) 0.0308(11) 0.0818(8) 0.036(3) Uani 0.401(6) 1 d D . P A 2
H2BA H 1.331425 0.020365 0.016041 0.043 Uiso 0.401(6) 1 calc R U P A 2
H2BB H 1.340410 0.067213 0.118859 0.043 Uiso 0.401(6) 1 calc R U P A 2
C3B C 1.0587(9) 0.0969(6) 0.0896(6) 0.0315(17) Uani 0.401(6) 1 d D . P A 2
H3B H 1.012771 0.110962 0.026564 0.038 Uiso 0.401(6) 1 calc R U P A 2
C4B C 0.9898(11) 0.2090(7) 0.1441(7) 0.039(2) Uani 0.401(6) 1 d D . P A 2
H4BA H 0.854608 0.233961 0.150044 0.059 Uiso 0.401(6) 1 calc R U P A 2
H4BB H 1.040226 0.277919 0.111110 0.059 Uiso 0.401(6) 1 calc R U P A 2
H4BC H 1.028880 0.189562 0.207209 0.059 Uiso 0.401(6) 1 calc R U P A 2
C5A C 0.8272(4) -0.0728(2) 0.31312(19) 0.0252(5) Uani 1 1 d . . . . .
C6A C 0.7265(4) 0.0327(2) 0.3588(2) 0.0300(6) Uani 1 1 d . . . . .
H6A H 0.663352 0.104765 0.323829 0.036 Uiso 1 1 calc R U . . .
C7A C 0.7196(4) 0.0315(3) 0.4551(2) 0.0324(6) Uani 1 1 d . . . . .
H7A H 0.649898 0.103212 0.486491 0.039 Uiso 1 1 calc R U . . .
C8A C 0.8126(4) -0.0730(3) 0.5081(2) 0.0283(6) Uani 1 1 d . . . . .
C9A C 0.9145(4) -0.1773(2) 0.4607(2) 0.0290(6) Uani 1 1 d . . . . .
H9A H 0.978684 -0.249082 0.495571 0.035 Uiso 1 1 calc R U . . .
C10A C 0.9235(4) -0.1779(2) 0.3636(2) 0.0284(6) Uani 1 1 d . . . . .
H10A H 0.994368 -0.248948 0.331771 0.034 Uiso 1 1 calc R U . . .
C11A C 0.8034(4) -0.0726(3) 0.6134(2) 0.0351(6) Uani 1 1 d . . . . .
H11A H 0.839470 0.001349 0.627982 0.053 Uiso 1 1 calc R U . . .
H11B H 0.887724 -0.148738 0.637439 0.053 Uiso 1 1 calc R U . . .
H11C H 0.676966 -0.070241 0.643402 0.053 Uiso 1 1 calc R U . . .
S1C S 0.65314(9) 0.57034(6) 0.65344(5) 0.02907(17) Uani 1 1 d . . . . .
O1D O 0.198(2) 0.6728(10) 0.7042(7) 0.044(2) Uani 0.401(6) 1 d D . P A 2
O2C O 0.6119(3) 0.69639(19) 0.61227(15) 0.0378(5) Uani 1 1 d . . . . .
O3C O 0.8054(3) 0.4776(2) 0.61267(15) 0.0365(5) Uani 1 1 d . . . . .
N1C N 0.4693(3) 0.5163(2) 0.65236(17) 0.0311(5) Uani 1 1 d D . . . .
C1C C 0.2791(4) 0.5734(3) 0.6677(3) 0.0446(8) Uani 1 1 d D . . . .
C2D C 0.2324(14) 0.4585(11) 0.6405(9) 0.040(3) Uani 0.401(6) 1 d D . P A 2
H2DA H 0.164161 0.474575 0.585080 0.048 Uiso 0.401(6) 1 calc R U P A 2
H2DB H 0.170256 0.413058 0.693855 0.048 Uiso 0.401(6) 1 calc R U P A 2
C3D C 0.4435(9) 0.3981(6) 0.6167(6) 0.0285(16) Uani 0.401(6) 1 d D . P A 2
H3D H 0.484190 0.392123 0.547270 0.034 Uiso 0.401(6) 1 calc R U P A 2
C4D C 0.5221(10) 0.2797(6) 0.6752(6) 0.0332(18) Uani 0.401(6) 1 d D . P A 2
H4DA H 0.657022 0.264017 0.667458 0.050 Uiso 0.401(6) 1 calc R U P A 2
H4DB H 0.487286 0.208881 0.654155 0.050 Uiso 0.401(6) 1 calc R U P A 2
H4DC H 0.473011 0.289367 0.742039 0.050 Uiso 0.401(6) 1 calc R U P A 2
C5C C 0.6698(4) 0.5725(2) 0.7741(2) 0.0272(6) Uani 1 1 d . . . . .
C6C C 0.7732(4) 0.4679(2) 0.8214(2) 0.0302(6) Uani 1 1 d . . . . .
H6C H 0.837525 0.396184 0.788567 0.036 Uiso 1 1 calc R U . . .
C7C C 0.7811(4) 0.4695(3) 0.9163(2) 0.0312(6) Uani 1 1 d . . . . .
H7C H 0.852041 0.398135 0.948692 0.037 Uiso 1 1 calc R U . . .
C8C C 0.6874(4) 0.5734(3) 0.9663(2) 0.0302(6) Uani 1 1 d . . . . .
C9C C 0.5825(4) 0.6769(3) 0.9171(2) 0.0336(6) Uani 1 1 d . . . . .
H9C H 0.516004 0.747983 0.949997 0.040 Uiso 1 1 calc R U . . .
C10C C 0.5739(4) 0.6777(2) 0.8220(2) 0.0319(6) Uani 1 1 d . . . . .
H10C H 0.503341 0.748947 0.789352 0.038 Uiso 1 1 calc R U . . .
C11C C 0.6965(4) 0.5748(3) 1.0697(2) 0.0363(7) Uani 1 1 d . . . . .
H11D H 0.581649 0.560976 1.106332 0.055 Uiso 1 1 calc R U . . .
H11E H 0.712853 0.656219 1.082240 0.055 Uiso 1 1 calc R U . . .
H11F H 0.801091 0.508091 1.088304 0.055 Uiso 1 1 calc R U . . .
C2A C 1.2636(11) 0.0419(7) 0.1190(7) 0.042(2) Uani 0.599(6) 1 d D . P A 1
H2AA H 1.310444 0.067073 0.053215 0.050 Uiso 0.599(6) 1 calc R U P A 1
H2AB H 1.346773 0.049439 0.163769 0.050 Uiso 0.599(6) 1 calc R U P A 1
C3A C 1.0565(6) 0.1053(4) 0.1493(4) 0.0283(11) Uani 0.599(6) 1 d D . P A 1
H3A H 1.032871 0.130791 0.215651 0.034 Uiso 0.599(6) 1 calc R U P A 1
C4A C 0.9614(7) 0.2068(4) 0.0816(4) 0.0335(12) Uani 0.599(6) 1 d D . P A 1
H4AA H 0.994793 0.180033 0.017054 0.050 Uiso 0.599(6) 1 calc R U P A 1
H4AB H 1.000467 0.284008 0.084649 0.050 Uiso 0.599(6) 1 calc R U P A 1
H4AC H 0.827333 0.222469 0.099016 0.050 Uiso 0.599(6) 1 calc R U P A 1
O1A O 1.2829(12) -0.1913(6) 0.1227(6) 0.0556(19) Uani 0.599(6) 1 d D . P A 1
C2C C 0.2296(11) 0.4488(7) 0.6807(6) 0.041(2) Uani 0.599(6) 1 d D . P A 1
H2CA H 0.174590 0.430529 0.627283 0.050 Uiso 0.599(6) 1 calc R U P A 1
H2CB H 0.155038 0.433809 0.742087 0.050 Uiso 0.599(6) 1 calc R U P A 1
C3C C 0.4390(7) 0.3869(4) 0.6781(4) 0.0314(12) Uani 0.599(6) 1 d D . P A 1
H3C H 0.471138 0.354407 0.742886 0.038 Uiso 0.599(6) 1 calc R U P A 1
C4C C 0.5285(8) 0.2934(5) 0.6075(5) 0.0420(14) Uani 0.599(6) 1 d D . P A 1
H4CA H 0.500791 0.329688 0.544255 0.063 Uiso 0.599(6) 1 calc R U P A 1
H4CB H 0.481028 0.218071 0.623545 0.063 Uiso 0.599(6) 1 calc R U P A 1
H4CC H 0.662468 0.270960 0.608170 0.063 Uiso 0.599(6) 1 calc R U P A 1
O1C O 0.2002(13) 0.6827(6) 0.6630(7) 0.070(3) Uani 0.599(6) 1 d D . P A 1


_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
S1A O2A 1.427(2) . ?
S1A O3A 1.435(2) . ?
S1A N1A 1.656(2) . ?
S1A C5A 1.754(3) . ?
O1B C1A 1.251(9) . ?
N1A C1A 1.408(4) . ?
N1A C3B 1.517(7) . ?
N1A C3A 1.508(5) . ?
C1A C2B 1.504(11) . ?
C1A C2A 1.519(8) . ?
C1A O1A 1.186(7) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.566(11) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.478(10) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5A C6A 1.390(4) . ?
C5A C10A 1.393(4) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.374(4) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.397(4) . ?
C8A C9A 1.395(4) . ?
C8A C11A 1.502(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.385(4) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
S1C O2C 1.427(2) . ?
S1C O3C 1.428(2) . ?
S1C N1C 1.651(2) . ?
S1C C5C 1.759(3) . ?
O1D C1C 1.244(10) . ?
N1C C1C 1.407(4) . ?
N1C C3D 1.525(7) . ?
N1C C3C 1.503(5) . ?
C1C C2D 1.510(11) . ?
C1C C2C 1.503(8) . ?
C1C O1C 1.202(7) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D C3D 1.562(11) . ?
C3D H3D 1.0000 . ?
C3D C4D 1.509(10) . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C5C C6C 1.390(4) . ?
C5C C10C 1.395(4) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.375(4) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.396(4) . ?
C8C C9C 1.400(4) . ?
C8C C11C 1.499(4) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.375(4) . ?
C10C H10C 0.9500 . ?
C11C H11D 0.9800 . ?
C11C H11E 0.9800 . ?
C11C H11F 0.9800 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.557(8) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.508(7) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C C3C 1.550(8) . ?
C3C H3C 1.0000 . ?
C3C C4C 1.491(7) . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?

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
O2A S1A O3A 120.83(13) . . ?
O2A S1A N1A 106.22(12) . . ?
O2A S1A C5A 109.33(12) . . ?
O3A S1A N1A 105.12(12) . . ?
O3A S1A C5A 108.57(13) . . ?
N1A S1A C5A 105.69(12) . . ?
C1A N1A S1A 132.0(2) . . ?
C1A N1A C3B 91.9(3) . . ?
C1A N1A C3A 94.4(3) . . ?
C3B N1A S1A 135.6(3) . . ?
C3A N1A S1A 127.6(2) . . ?
O1B C1A N1A 130.0(7) . . ?
O1B C1A C2B 134.6(8) . . ?
N1A C1A C2B 94.0(5) . . ?
N1A C1A C2A 90.6(4) . . ?
O1A C1A N1A 129.2(5) . . ?
O1A C1A C2A 139.8(6) . . ?
C1A C2B H2BA 114.2 . . ?
C1A C2B H2BB 114.2 . . ?
C1A C2B C3B 86.5(6) . . ?
H2BA C2B H2BB 111.4 . . ?
C3B C2B H2BA 114.2 . . ?
C3B C2B H2BB 114.2 . . ?
N1A C3B C2B 87.4(5) . . ?
N1A C3B H3B 111.8 . . ?
C2B C3B H3B 111.8 . . ?
C4B C3B N1A 113.6(6) . . ?
C4B C3B C2B 118.2(7) . . ?
C4B C3B H3B 111.8 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C6A C5A S1A 119.8(2) . . ?
C6A C5A C10A 120.8(3) . . ?
C10A C5A S1A 119.4(2) . . ?
C5A C6A H6A 120.4 . . ?
C7A C6A C5A 119.2(3) . . ?
C7A C6A H6A 120.4 . . ?
C6A C7A H7A 119.3 . . ?
C6A C7A C8A 121.5(3) . . ?
C8A C7A H7A 119.3 . . ?
C7A C8A C11A 120.7(3) . . ?
C9A C8A C7A 118.4(3) . . ?
C9A C8A C11A 120.9(2) . . ?
C8A C9A H9A 119.5 . . ?
C10A C9A C8A 121.0(2) . . ?
C10A C9A H9A 119.5 . . ?
C5A C10A H10A 120.5 . . ?
C9A C10A C5A 119.1(2) . . ?
C9A C10A H10A 120.5 . . ?
C8A C11A H11A 109.5 . . ?
C8A C11A H11B 109.5 . . ?
C8A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O2C S1C O3C 121.02(13) . . ?
O2C S1C N1C 106.68(12) . . ?
O2C S1C C5C 108.72(13) . . ?
O3C S1C N1C 105.26(12) . . ?
O3C S1C C5C 109.16(13) . . ?
N1C S1C C5C 104.77(13) . . ?
C1C N1C S1C 131.9(2) . . ?
C1C N1C C3D 94.5(3) . . ?
C1C N1C C3C 92.7(3) . . ?
C3D N1C S1C 132.7(3) . . ?
C3C N1C S1C 130.6(2) . . ?
O1D C1C N1C 129.6(8) . . ?
O1D C1C C2D 138.3(9) . . ?
N1C C1C C2D 91.2(4) . . ?
N1C C1C C2C 92.2(4) . . ?
O1C C1C N1C 129.8(6) . . ?
O1C C1C C2C 137.8(6) . . ?
C1C C2D H2DA 113.8 . . ?
C1C C2D H2DB 113.8 . . ?
C1C C2D C3D 89.0(6) . . ?
H2DA C2D H2DB 111.0 . . ?
C3D C2D H2DA 113.8 . . ?
C3D C2D H2DB 113.8 . . ?
N1C C3D C2D 85.0(5) . . ?
N1C C3D H3D 113.0 . . ?
C2D C3D H3D 113.0 . . ?
C4D C3D N1C 113.3(6) . . ?
C4D C3D C2D 116.7(7) . . ?
C4D C3D H3D 113.0 . . ?
C3D C4D H4DA 109.5 . . ?
C3D C4D H4DB 109.5 . . ?
C3D C4D H4DC 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C6C C5C S1C 119.6(2) . . ?
C6C C5C C10C 120.7(3) . . ?
C10C C5C S1C 119.6(2) . . ?
C5C C6C H6C 120.5 . . ?
C7C C6C C5C 119.1(3) . . ?
C7C C6C H6C 120.5 . . ?
C6C C7C H7C 119.2 . . ?
C6C C7C C8C 121.7(3) . . ?
C8C C7C H7C 119.2 . . ?
C7C C8C C9C 118.0(3) . . ?
C7C C8C C11C 121.5(3) . . ?
C9C C8C C11C 120.6(3) . . ?
C8C C9C H9C 119.3 . . ?
C10C C9C C8C 121.3(3) . . ?
C10C C9C H9C 119.3 . . ?
C5C C10C H10C 120.4 . . ?
C9C C10C C5C 119.2(3) . . ?
C9C C10C H10C 120.4 . . ?
C8C C11C H11D 109.5 . . ?
C8C C11C H11E 109.5 . . ?
C8C C11C H11F 109.5 . . ?
H11D C11C H11E 109.5 . . ?
H11D C11C H11F 109.5 . . ?
H11E C11C H11F 109.5 . . ?
C1A C2A H2AA 113.9 . . ?
C1A C2A H2AB 113.9 . . ?
C1A C2A C3A 88.2(4) . . ?
H2AA C2A H2AB 111.1 . . ?
C3A C2A H2AA 113.9 . . ?
C3A C2A H2AB 113.9 . . ?
N1A C3A C2A 85.6(4) . . ?
N1A C3A H3A 112.3 . . ?
C2A C3A H3A 112.3 . . ?
C4A C3A N1A 114.6(4) . . ?
C4A C3A C2A 117.2(5) . . ?
C4A C3A H3A 112.3 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C1C C2C H2CA 114.1 . . ?
C1C C2C H2CB 114.1 . . ?
C1C C2C C3C 87.3(4) . . ?
H2CA C2C H2CB 111.3 . . ?
C3C C2C H2CA 114.1 . . ?
C3C C2C H2CB 114.1 . . ?
N1C C3C C2C 86.8(4) . . ?
N1C C3C H3C 111.3 . . ?
C2C C3C H3C 111.3 . . ?
C4C C3C N1C 115.4(5) . . ?
C4C C3C C2C 118.6(5) . . ?
C4C C3C H3C 111.3 . . ?
C3C C4C H4CA 109.5 . . ?
C3C C4C H4CB 109.5 . . ?
C3C C4C H4CC 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?

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
S1A N1A C1A O1B -15.3(8) . . . . ?
S1A N1A C1A C2B 177.4(5) . . . . ?
S1A N1A C1A C2A -161.7(4) . . . . ?
S1A N1A C1A O1A 24.9(8) . . . . ?
S1A N1A C3B C2B -176.8(5) . . . . ?
S1A N1A C3B C4B 63.4(9) . . . . ?
S1A N1A C3A C2A 163.3(4) . . . . ?
S1A N1A C3A C4A -78.7(5) . . . . ?
S1A C5A C6A C7A -179.9(2) . . . . ?
S1A C5A C10A C9A -180.0(2) . . . . ?
O1B C1A C2B C3B -170.3(8) . . . . ?
O2A S1A N1A C1A -34.7(3) . . . . ?
O2A S1A N1A C3B 135.7(5) . . . . ?
O2A S1A N1A C3A 179.7(3) . . . . ?
O2A S1A C5A C6A -154.5(2) . . . . ?
O2A S1A C5A C10A 26.9(3) . . . . ?
O3A S1A N1A C1A -163.8(3) . . . . ?
O3A S1A N1A C3B 6.5(6) . . . . ?
O3A S1A N1A C3A 50.5(3) . . . . ?
O3A S1A C5A C6A -20.8(3) . . . . ?
O3A S1A C5A C10A 160.6(2) . . . . ?
N1A S1A C5A C6A 91.5(2) . . . . ?
N1A S1A C5A C10A -87.1(2) . . . . ?
N1A C1A C2B C3B -4.0(6) . . . . ?
N1A C1A C2A C3A 8.1(4) . . . . ?
C1A N1A C3B C2B -3.9(6) . . . . ?
C1A N1A C3B C4B -123.7(6) . . . . ?
C1A N1A C3A C2A 8.2(4) . . . . ?
C1A N1A C3A C4A 126.2(4) . . . . ?
C1A C2B C3B N1A 3.7(5) . . . . ?
C1A C2B C3B C4B 119.2(8) . . . . ?
C1A C2A C3A N1A -7.6(4) . . . . ?
C1A C2A C3A C4A -123.1(5) . . . . ?
C3B N1A C1A O1B 171.4(7) . . . . ?
C3B N1A C1A C2B 4.1(6) . . . . ?
C5A S1A N1A C1A 81.4(3) . . . . ?
C5A S1A N1A C3B -108.2(5) . . . . ?
C5A S1A N1A C3A -64.2(3) . . . . ?
C5A C6A C7A C8A 0.6(4) . . . . ?
C6A C5A C10A C9A 1.5(4) . . . . ?
C6A C7A C8A C9A 0.1(4) . . . . ?
C6A C7A C8A C11A 180.0(3) . . . . ?
C7A C8A C9A C10A 0.0(4) . . . . ?
C8A C9A C10A C5A -0.7(4) . . . . ?
C10A C5A C6A C7A -1.4(4) . . . . ?
C11A C8A C9A C10A -179.9(3) . . . . ?
S1C N1C C1C O1D -15.7(8) . . . . ?
S1C N1C C1C C2D 173.7(5) . . . . ?
S1C N1C C1C C2C -164.5(4) . . . . ?
S1C N1C C1C O1C 20.5(9) . . . . ?
S1C N1C C3D C2D -173.4(5) . . . . ?
S1C N1C C3D C4D 69.6(7) . . . . ?
S1C N1C C3C C2C 164.7(4) . . . . ?
S1C N1C C3C C4C -75.1(6) . . . . ?
S1C C5C C6C C7C -178.3(2) . . . . ?
S1C C5C C10C C9C 177.8(2) . . . . ?
O1D C1C C2D C3D -172.8(8) . . . . ?
O2C S1C N1C C1C -37.8(3) . . . . ?
O2C S1C N1C C3D 128.4(5) . . . . ?
O2C S1C N1C C3C 173.7(4) . . . . ?
O2C S1C C5C C6C -155.8(2) . . . . ?
O2C S1C C5C C10C 26.4(3) . . . . ?
O3C S1C N1C C1C -167.6(3) . . . . ?
O3C S1C N1C C3D -1.3(5) . . . . ?
O3C S1C N1C C3C 44.0(4) . . . . ?
O3C S1C C5C C6C -21.9(3) . . . . ?
O3C S1C C5C C10C 160.3(2) . . . . ?
N1C S1C C5C C6C 90.4(2) . . . . ?
N1C S1C C5C C10C -87.4(2) . . . . ?
N1C C1C C2D C3D -3.6(6) . . . . ?
N1C C1C C2C C3C 7.7(4) . . . . ?
C1C N1C C3D C2D -3.6(6) . . . . ?
C1C N1C C3D C4D -120.6(6) . . . . ?
C1C N1C C3C C2C 7.7(4) . . . . ?
C1C N1C C3C C4C 127.9(5) . . . . ?
C1C C2D C3D N1C 3.4(5) . . . . ?
C1C C2D C3D C4D 117.0(7) . . . . ?
C1C C2C C3C N1C -7.2(4) . . . . ?
C1C C2C C3C C4C -124.5(6) . . . . ?
C3D N1C C1C O1D 174.4(7) . . . . ?
C3D N1C C1C C2D 3.7(6) . . . . ?
C5C S1C N1C C1C 77.3(3) . . . . ?
C5C S1C N1C C3D -116.4(5) . . . . ?
C5C S1C N1C C3C -71.1(4) . . . . ?
C5C C6C C7C C8C 0.2(4) . . . . ?
C6C C5C C10C C9C 0.0(4) . . . . ?
C6C C7C C8C C9C 0.5(4) . . . . ?
C6C C7C C8C C11C -179.9(3) . . . . ?
C7C C8C C9C C10C -1.1(4) . . . . ?
C8C C9C C10C C5C 0.8(4) . . . . ?
C10C C5C C6C C7C -0.5(4) . . . . ?
C11C C8C C9C C10C 179.4(3) . . . . ?
C3A N1A C1A C2A -8.4(4) . . . . ?
C3A N1A C1A O1A 178.2(6) . . . . ?
O1A C1A C2A C3A -179.8(7) . . . . ?
C3C N1C C1C C2C -7.9(4) . . . . ?
C3C N1C C1C O1C 177.1(7) . . . . ?
O1C C1C C2C C3C -178.0(8) . . . . ?

_olex2_date_sample_submission    2021-10-12
_olex2_submission_original_sample_id ca121021_1_1
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.171
_oxdiff_exptl_absorpt_empirical_full_min 0.877
