# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_ruirong_0904_auto
_database_code_depnum_ccdc_archive 'CCDC 2293192'
loop_
_audit_author_name
_audit_author_address
'Yong-Liang Shao'
;Lanzhou University
China
;
_audit_update_record             
;
2023-09-06 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_audit_creation_date             2023-09-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H29 N O S'
_chemical_formula_sum            'C28 H29 N O S'
_chemical_formula_weight         427.58
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9942(3)
_cell_length_b                   18.3169(3)
_cell_length_c                   9.13640(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.366(2)
_cell_angle_gamma                90
_cell_volume                     2430.82(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8276
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7120
_cell_measurement_theta_min      3.0290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17837
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.042
_diffrn_reflns_theta_min         3.042
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -51.50   0.50    0.76    --  -46.61-158.00  59.00  135
  2  ω     51.00  76.00   0.50    0.76    --   46.61-118.00-146.00   50
  3  ω     64.00  89.00   0.50    0.76    --   46.61 158.00  93.00   50
  4  ω     52.00 104.00   0.50    0.76    --   46.61-158.00  59.00  104
  5  ω    -95.00 -70.00   0.50    3.04    -- -102.00 118.00 -60.00   50
  6  ω   -106.00 -80.00   0.50    3.04    -- -102.00 158.00  93.00   52
  7  ω   -159.00 -79.00   0.50    3.04    -- -102.00-118.00-146.00  160
  8  ω     74.00 108.00   0.50    3.04    --  104.21-118.00-146.00   68
  9  ω     61.00  86.00   0.50    3.04    --  104.21-158.00  59.00   50
 10  ω    109.00 134.00   0.50    3.04    --  104.21 158.00  93.00   50
 11  ω    113.00 139.00   0.50    3.04    --  104.21 118.00 -60.00   52
 12  ω     27.00 118.00   0.50    0.76    --   46.61  77.00-150.00  182
 13  ω     33.00 107.00   0.50    0.76    --   46.61  57.00 -30.00  148
 14  ω   -103.00 -60.00   0.50    3.04    -- -102.00  77.00 -60.00   86
 15  ω    -69.00 -32.00   0.50    3.04    -- -102.00  61.00 120.00   74
 16  ω    -68.00 -29.00   0.50    3.04    -- -102.00  61.00 -30.00   78
 17  ω     33.00  78.00   0.50    3.04    --  104.21 -94.00 150.00   90
 18  ω     88.00 172.00   0.50    3.04    --  104.21  61.00-150.00  168
 19  ω     46.00  71.00   0.50    3.04    --  104.21 -61.00-150.00   50
 20  ω    138.00 173.00   0.50    3.04    --  104.21  15.00 -60.00   70
 21  ω     39.00  98.00   0.50    3.04    --  104.21 -94.00 -60.00  118
 22  ω     32.00 106.00   0.50    3.04    --  104.21 -77.00-150.00  148
 23  ω    104.00 176.00   0.50    3.04    --  104.21  45.00 -90.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1031377000
_diffrn_orient_matrix_UB_12      0.0194292000
_diffrn_orient_matrix_UB_13      -0.0422296000
_diffrn_orient_matrix_UB_21      0.0244124000
_diffrn_orient_matrix_UB_22      0.0810226000
_diffrn_orient_matrix_UB_23      0.0330102000
_diffrn_orient_matrix_UB_31      0.0035147000
_diffrn_orient_matrix_UB_32      0.0112225000
_diffrn_orient_matrix_UB_33      -0.1656937000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4116
_reflns_number_total             4863
_reflns_odcompleteness_completeness 99.84
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0552P)²+0.4657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1190
_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
2.a Ternary CH refined with riding coordinates:
 C00A(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00C(H00E,H00F)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00D), C00D(H00G), C00G(H00H), C00H(H00I), C00I(H00J), C00K(H00K),
 C00M(H00O), C00N(H00P), C00P(H00T), C00Q(H00U), C00S(H00Y), C00T(H00Z),
 C00U(H00), C00V(H1)
2.d Idealised Me refined as rotating group:
 C00L(H00L,H00M,H00N), C00O(H00Q,H00R,H00S), C00R(H00V,H00W,H00X)
;
_atom_sites_solution_hydrogens   mixed
_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
S01 S 0.59400(3) 0.09361(2) 0.76579(5) 0.06317(15) Uani 1 1 d . . . . .
O002 O 0.50539(9) 0.21941(7) 0.87129(13) 0.0673(3) Uani 1 1 d . . . . .
N003 N 0.52700(9) 0.29696(7) 0.69044(14) 0.0498(3) Uani 1 1 d . . . . .
C004 C 0.54306(10) 0.23544(8) 0.77024(15) 0.0459(3) Uani 1 1 d . . . . .
C005 C 0.61054(10) 0.18427(8) 0.73121(15) 0.0464(3) Uani 1 1 d . . . . .
C006 C 0.68553(10) 0.19491(8) 0.67339(17) 0.0495(3) Uani 1 1 d . . . . .
C007 C 0.85148(11) 0.39683(9) 0.71411(19) 0.0567(4) Uani 1 1 d . . . . .
C008 C 0.72078(11) 0.26805(9) 0.63705(19) 0.0556(4) Uani 1 1 d . . . . .
H00A H 0.715799 0.302521 0.715221 0.067 Uiso 1 1 calc R U . . .
H00B H 0.681733 0.285432 0.542393 0.067 Uiso 1 1 calc R U . . .
C009 C 0.46185(12) 0.35505(9) 0.70612(17) 0.0582(4) Uani 1 1 d . . . . .
C00A C 0.85166(12) 0.34274(10) 0.5875(2) 0.0601(4) Uani 1 1 d . . . . .
H00C H 0.805977 0.360162 0.498140 0.072 Uiso 1 1 calc R U . . .
C00B C 0.72769(12) 0.12689(10) 0.6563(2) 0.0659(4) Uani 1 1 d . . . . .
H00D H 0.779632 0.122893 0.618494 0.079 Uiso 1 1 calc R U . . .
C00C C 0.82020(11) 0.26691(9) 0.6242(2) 0.0608(4) Uani 1 1 d . . . . .
H00E H 0.825728 0.232987 0.545375 0.073 Uiso 1 1 calc R U . . .
H00F H 0.859880 0.249942 0.718655 0.073 Uiso 1 1 calc R U . . .
C00D C 0.91451(12) 0.38951(11) 0.8558(2) 0.0660(4) Uani 1 1 d . . . . .
H00G H 0.957051 0.351576 0.871251 0.079 Uiso 1 1 calc R U . . .
C00E C 0.85097(14) 0.49534(11) 0.9525(2) 0.0704(5) Uani 1 1 d . . . . .
C00F C 0.94455(12) 0.34221(11) 0.5464(2) 0.0682(5) Uani 1 1 d . . . . .
C00G C 0.78942(13) 0.45207(10) 0.6957(2) 0.0674(4) Uani 1 1 d . . . . .
H00H H 0.746937 0.457093 0.602944 0.081 Uiso 1 1 calc R U . . .
C00H C 0.68569(14) 0.06904(10) 0.6997(2) 0.0730(5) Uani 1 1 d . . . . .
H00I H 0.704730 0.021016 0.694200 0.088 Uiso 1 1 calc R U . . .
C00I C 0.91448(13) 0.43693(12) 0.9708(2) 0.0745(5) Uani 1 1 d . . . . .
H00J H 0.957075 0.430742 1.063130 0.089 Uiso 1 1 calc R U . . .
C00J C 0.78678(14) 0.50245(10) 0.8124(2) 0.0709(5) Uani 1 1 d . . . . .
C00K C 0.96380(16) 0.39825(15) 0.4568(3) 0.0918(7) Uani 1 1 d . . . . .
H00K H 0.920635 0.435071 0.424961 0.110 Uiso 1 1 calc R U . . .
C00L C 0.4766(2) 0.41616(11) 0.6020(3) 0.0940(8) Uani 1 1 d . . . . .
H00L H 0.537999 0.434935 0.636735 0.141 Uiso 1 1 calc R U . . .
H00M H 0.433082 0.454575 0.602312 0.141 Uiso 1 1 calc R U . . .
H00N H 0.468017 0.397576 0.501218 0.141 Uiso 1 1 calc R U . . .
C00M C 0.85030(18) 0.54656(14) 1.0683(3) 0.0937(7) Uani 1 1 d . . . . .
H00O H 0.893505 0.542576 1.160604 0.112 Uiso 1 1 calc R U . . .
C00N C 1.01008(15) 0.28862(14) 0.5932(3) 0.0918(7) Uani 1 1 d . . . . .
H00P H 0.999114 0.250831 0.654439 0.110 Uiso 1 1 calc R U . . .
C00O C 0.4826(2) 0.38248(13) 0.8664(2) 0.0983(8) Uani 1 1 d . . . . .
H00Q H 0.473141 0.343820 0.931887 0.147 Uiso 1 1 calc R U . . .
H00R H 0.442386 0.422506 0.872836 0.147 Uiso 1 1 calc R U . . .
H00S H 0.545387 0.398604 0.896607 0.147 Uiso 1 1 calc R U . . .
C00P C 0.72226(19) 0.55986(14) 0.7941(3) 0.1011(7) Uani 1 1 d . . . . .
H00T H 0.678521 0.565150 0.702736 0.121 Uiso 1 1 calc R U . . .
C00Q C 0.7880(3) 0.60097(16) 1.0467(4) 0.1145(10) Uani 1 1 d . . . . .
H00U H 0.788313 0.634078 1.123985 0.137 Uiso 1 1 calc R U . . .
C00R C 0.36475(16) 0.32635(16) 0.6552(4) 0.1092(9) Uani 1 1 d . . . . .
H00V H 0.354427 0.307711 0.554196 0.164 Uiso 1 1 calc R U . . .
H00W H 0.322046 0.365149 0.657334 0.164 Uiso 1 1 calc R U . . .
H00X H 0.356002 0.287928 0.721757 0.164 Uiso 1 1 calc R U . . .
C00S C 1.09296(17) 0.29082(19) 0.5490(4) 0.1154(9) Uani 1 1 d . . . . .
H00Y H 1.136605 0.254282 0.580232 0.139 Uiso 1 1 calc R U . . .
C00T C 1.1099(2) 0.3465(2) 0.4601(4) 0.1223(11) Uani 1 1 d . . . . .
H00Z H 1.165097 0.347893 0.430935 0.147 Uiso 1 1 calc R U . . .
C00U C 0.7233(3) 0.60777(15) 0.9091(5) 0.1225(11) Uani 1 1 d . . . . .
H00 H 0.680191 0.645295 0.895204 0.147 Uiso 1 1 calc R U . . .
C00V C 1.0457(2) 0.4004(2) 0.4140(3) 0.1166(11) Uani 1 1 d . . . . .
H1 H 1.057400 0.438370 0.353837 0.140 Uiso 1 1 calc R U . . .
H003 H 0.5400(12) 0.2975(10) 0.610(2) 0.056(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 C005 1.7198(14) . ?
S01 C00H 1.694(2) . ?
O002 C004 1.2314(17) . ?
N003 C004 1.3312(18) . ?
N003 C009 1.4753(19) . ?
N003 H003 0.804(18) . ?
C004 C005 1.486(2) . ?
C005 C006 1.370(2) . ?
C006 C008 1.507(2) . ?
C006 C00B 1.423(2) . ?
C007 C00A 1.523(2) . ?
C007 C00D 1.407(3) . ?
C007 C00G 1.357(2) . ?
C008 H00A 0.9700 . ?
C008 H00B 0.9700 . ?
C008 C00C 1.524(2) . ?
C009 C00L 1.520(3) . ?
C009 C00O 1.506(2) . ?
C009 C00R 1.509(3) . ?
C00A H00C 0.9800 . ?
C00A C00C 1.530(2) . ?
C00A C00F 1.530(2) . ?
C00B H00D 0.9300 . ?
C00B C00H 1.342(3) . ?
C00C H00E 0.9700 . ?
C00C H00F 0.9700 . ?
C00D H00G 0.9300 . ?
C00D C00I 1.364(3) . ?
C00E C00I 1.414(3) . ?
C00E C00J 1.404(3) . ?
C00E C00M 1.416(3) . ?
C00F C00K 1.387(3) . ?
C00F C00N 1.380(3) . ?
C00G H00H 0.9300 . ?
C00G C00J 1.418(3) . ?
C00H H00I 0.9300 . ?
C00I H00J 0.9300 . ?
C00J C00P 1.410(3) . ?
C00K H00K 0.9300 . ?
C00K C00V 1.379(3) . ?
C00L H00L 0.9600 . ?
C00L H00M 0.9600 . ?
C00L H00N 0.9600 . ?
C00M H00O 0.9300 . ?
C00M C00Q 1.346(4) . ?
C00N H00P 0.9300 . ?
C00N C00S 1.399(3) . ?
C00O H00Q 0.9600 . ?
C00O H00R 0.9600 . ?
C00O H00S 0.9600 . ?
C00P H00T 0.9300 . ?
C00P C00U 1.366(4) . ?
C00Q H00U 0.9300 . ?
C00Q C00U 1.390(5) . ?
C00R H00V 0.9600 . ?
C00R H00W 0.9600 . ?
C00R H00X 0.9600 . ?
C00S H00Y 0.9300 . ?
C00S C00T 1.367(5) . ?
C00T H00Z 0.9300 . ?
C00T C00V 1.369(5) . ?
C00U H00 0.9300 . ?
C00V H1 0.9300 . ?

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
C00H S01 C005 91.39(8) . . ?
C004 N003 C009 126.26(13) . . ?
C004 N003 H003 117.2(13) . . ?
C009 N003 H003 113.4(13) . . ?
O002 C004 N003 123.94(14) . . ?
O002 C004 C005 119.71(13) . . ?
N003 C004 C005 116.35(12) . . ?
C004 C005 S01 115.28(10) . . ?
C006 C005 S01 112.21(11) . . ?
C006 C005 C004 132.51(13) . . ?
C005 C006 C008 125.30(13) . . ?
C005 C006 C00B 110.31(14) . . ?
C00B C006 C008 124.36(14) . . ?
C00D C007 C00A 120.61(16) . . ?
C00G C007 C00A 121.43(16) . . ?
C00G C007 C00D 117.94(17) . . ?
C006 C008 H00A 108.7 . . ?
C006 C008 H00B 108.7 . . ?
C006 C008 C00C 114.08(13) . . ?
H00A C008 H00B 107.6 . . ?
C00C C008 H00A 108.7 . . ?
C00C C008 H00B 108.7 . . ?
N003 C009 C00L 105.53(14) . . ?
N003 C009 C00O 110.68(14) . . ?
N003 C009 C00R 109.29(16) . . ?
C00O C009 C00L 109.62(18) . . ?
C00O C009 C00R 111.5(2) . . ?
C00R C009 C00L 110.05(19) . . ?
C007 C00A H00C 106.8 . . ?
C007 C00A C00C 111.43(14) . . ?
C007 C00A C00F 111.32(14) . . ?
C00C C00A H00C 106.8 . . ?
C00F C00A H00C 106.8 . . ?
C00F C00A C00C 113.38(15) . . ?
C006 C00B H00D 123.0 . . ?
C00H C00B C006 113.90(16) . . ?
C00H C00B H00D 123.0 . . ?
C008 C00C C00A 111.41(14) . . ?
C008 C00C H00E 109.3 . . ?
C008 C00C H00F 109.3 . . ?
C00A C00C H00E 109.3 . . ?
C00A C00C H00F 109.3 . . ?
H00E C00C H00F 108.0 . . ?
C007 C00D H00G 119.3 . . ?
C00I C00D C007 121.32(18) . . ?
C00I C00D H00G 119.3 . . ?
C00I C00E C00M 122.9(2) . . ?
C00J C00E C00I 117.83(18) . . ?
C00J C00E C00M 119.3(2) . . ?
C00K C00F C00A 118.39(19) . . ?
C00N C00F C00A 123.39(18) . . ?
C00N C00F C00K 118.22(19) . . ?
C007 C00G H00H 118.7 . . ?
C007 C00G C00J 122.59(18) . . ?
C00J C00G H00H 118.7 . . ?
S01 C00H H00I 123.9 . . ?
C00B C00H S01 112.17(13) . . ?
C00B C00H H00I 123.9 . . ?
C00D C00I C00E 121.32(19) . . ?
C00D C00I H00J 119.3 . . ?
C00E C00I H00J 119.3 . . ?
C00E C00J C00G 118.98(18) . . ?
C00E C00J C00P 118.2(2) . . ?
C00P C00J C00G 122.9(2) . . ?
C00F C00K H00K 119.4 . . ?
C00V C00K C00F 121.2(3) . . ?
C00V C00K H00K 119.4 . . ?
C009 C00L H00L 109.5 . . ?
C009 C00L H00M 109.5 . . ?
C009 C00L H00N 109.5 . . ?
H00L C00L H00M 109.5 . . ?
H00L C00L H00N 109.5 . . ?
H00M C00L H00N 109.5 . . ?
C00E C00M H00O 119.5 . . ?
C00Q C00M C00E 120.9(3) . . ?
C00Q C00M H00O 119.5 . . ?
C00F C00N H00P 119.8 . . ?
C00F C00N C00S 120.4(3) . . ?
C00S C00N H00P 119.8 . . ?
C009 C00O H00Q 109.5 . . ?
C009 C00O H00R 109.5 . . ?
C009 C00O H00S 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
H00Q C00O H00S 109.5 . . ?
H00R C00O H00S 109.5 . . ?
C00J C00P H00T 119.6 . . ?
C00U C00P C00J 120.8(3) . . ?
C00U C00P H00T 119.6 . . ?
C00M C00Q H00U 119.9 . . ?
C00M C00Q C00U 120.2(3) . . ?
C00U C00Q H00U 119.9 . . ?
C009 C00R H00V 109.5 . . ?
C009 C00R H00W 109.5 . . ?
C009 C00R H00X 109.5 . . ?
H00V C00R H00W 109.5 . . ?
H00V C00R H00X 109.5 . . ?
H00W C00R H00X 109.5 . . ?
C00N C00S H00Y 119.9 . . ?
C00T C00S C00N 120.2(3) . . ?
C00T C00S H00Y 119.9 . . ?
C00S C00T H00Z 120.0 . . ?
C00S C00T C00V 120.0(2) . . ?
C00V C00T H00Z 120.0 . . ?
C00P C00U C00Q 120.6(3) . . ?
C00P C00U H00 119.7 . . ?
C00Q C00U H00 119.7 . . ?
C00K C00V H1 120.0 . . ?
C00T C00V C00K 120.0(3) . . ?
C00T C00V H1 120.0 . . ?

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
S01 C005 C006 C008 -177.36(12) . . . . ?
S01 C005 C006 C00B 0.91(17) . . . . ?
O002 C004 C005 S01 27.96(19) . . . . ?
O002 C004 C005 C006 -151.24(17) . . . . ?
N003 C004 C005 S01 -151.73(12) . . . . ?
N003 C004 C005 C006 29.1(2) . . . . ?
C004 N003 C009 C00L 174.26(17) . . . . ?
C004 N003 C009 C00O 55.7(2) . . . . ?
C004 N003 C009 C00R -67.4(2) . . . . ?
C004 C005 C006 C008 1.9(3) . . . . ?
C004 C005 C006 C00B -179.87(15) . . . . ?
C005 S01 C00H C00B 1.11(17) . . . . ?
C005 C006 C008 C00C 160.92(15) . . . . ?
C005 C006 C00B C00H -0.1(2) . . . . ?
C006 C008 C00C C00A -179.88(14) . . . . ?
C006 C00B C00H S01 -0.8(2) . . . . ?
C007 C00A C00C C008 63.49(19) . . . . ?
C007 C00A C00F C00K -78.3(2) . . . . ?
C007 C00A C00F C00N 102.1(2) . . . . ?
C007 C00D C00I C00E 0.1(3) . . . . ?
C007 C00G C00J C00E 0.3(3) . . . . ?
C007 C00G C00J C00P -179.80(19) . . . . ?
C008 C006 C00B C00H 178.21(17) . . . . ?
C009 N003 C004 O002 -1.1(3) . . . . ?
C009 N003 C004 C005 178.60(14) . . . . ?
C00A C007 C00D C00I -179.17(16) . . . . ?
C00A C007 C00G C00J 178.97(15) . . . . ?
C00A C00F C00K C00V -179.1(2) . . . . ?
C00A C00F C00N C00S 178.8(2) . . . . ?
C00B C006 C008 C00C -17.1(2) . . . . ?
C00C C00A C00F C00K 155.11(18) . . . . ?
C00C C00A C00F C00N -24.5(3) . . . . ?
C00D C007 C00A C00C 67.96(19) . . . . ?
C00D C007 C00A C00F -59.7(2) . . . . ?
C00D C007 C00G C00J 0.8(3) . . . . ?
C00E C00J C00P C00U 1.0(4) . . . . ?
C00E C00M C00Q C00U -0.2(4) . . . . ?
C00F C00A C00C C008 -169.98(15) . . . . ?
C00F C00K C00V C00T 0.0(4) . . . . ?
C00F C00N C00S C00T 0.6(4) . . . . ?
C00G C007 C00A C00C -110.20(18) . . . . ?
C00G C007 C00A C00F 122.15(18) . . . . ?
C00G C007 C00D C00I -0.9(3) . . . . ?
C00G C00J C00P C00U -179.0(2) . . . . ?
C00H S01 C005 C004 179.47(12) . . . . ?
C00H S01 C005 C006 -1.16(13) . . . . ?
C00I C00E C00J C00G -1.1(3) . . . . ?
C00I C00E C00J C00P 178.98(19) . . . . ?
C00I C00E C00M C00Q -179.3(2) . . . . ?
C00J C00E C00I C00D 0.9(3) . . . . ?
C00J C00E C00M C00Q 1.3(3) . . . . ?
C00J C00P C00U C00Q 0.0(4) . . . . ?
C00K C00F C00N C00S -0.8(3) . . . . ?
C00M C00E C00I C00D -178.52(18) . . . . ?
C00M C00E C00J C00G 178.37(17) . . . . ?
C00M C00E C00J C00P -1.6(3) . . . . ?
C00M C00Q C00U C00P -0.4(4) . . . . ?
C00N C00F C00K C00V 0.6(3) . . . . ?
C00N C00S C00T C00V 0.0(5) . . . . ?
C00S C00T C00V C00K -0.2(5) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.626
