# 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_20210705_WJH1-62
_database_code_depnum_ccdc_archive 'CCDC 2302367'
loop_
_audit_author_name
_audit_author_address
'Long Wang'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2023-10-20 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_audit_creation_date             2023-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C32 H34 N2 S2, C4 H8 O'
_chemical_formula_sum            'C36 H42 N2 O S2'
_chemical_formula_weight         582.880
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.77746(8)
_cell_length_b                   34.14872(18)
_cell_length_c                   7.20907(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.1518(6)
_cell_angle_gamma                90
_cell_volume                     3096.31(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51257
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.6200
_cell_measurement_theta_min      3.5050
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       plank
_exptl_crystal_F_000             1253.992
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9946
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            73789
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9946
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.85
_diffrn_reflns_theta_min         2.59
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  27.00   0.50    0.50    --    0.00 -82.00  30.00  118
  2  ω    -26.00  50.00   0.50    0.50    --   28.00 -55.00  13.39  152
  3  ω     17.00  64.00   0.50    0.50    --   44.00  72.00   2.01   94
  4  ω     22.00  47.00   0.50    0.50    --   48.00  70.00 165.17   50
  5  ω     21.00  72.00   0.50    0.50    --   48.00  71.00  77.65  102
  6  ω     28.00  54.00   0.50    0.50    --   52.00  73.00-152.78   52
  7  ω     29.00  62.00   0.50    0.50    --   56.00  73.00 -62.43   66
  8  ω    101.00 133.00   0.50    0.50    --   56.00  73.00 -62.43   64
  9  ω     32.00  73.00   0.50    0.50    --   56.00  75.00-130.97   82
 10  ω     66.00  96.00   0.50    0.50    --   56.00  73.00 -62.43   60
 11  ω     81.00 123.00   0.50    0.50    --   56.00  75.00-130.97   84
 12  ω     32.00  63.00   0.50    0.50    --   60.00  74.00  45.47   62
 13  ω    104.00 143.00   0.50    0.50    --   60.00  75.00 106.94   78
 14  ω     32.00  96.00   0.50    0.50    --   60.00  75.00 106.94  128
 15  ω     36.00  66.00   0.50    0.50    --   64.00  74.00 147.25   60
 16  ω    123.00 157.00   0.50    0.50    --   68.00  75.00 -79.39   68
 17  ω    101.00 127.00   0.50    0.50    --   68.00  75.00 -19.23   52
 18  ω     40.00  65.00   0.50    0.50    --   68.00  75.00 -79.39   50
 19  ω     40.00  66.00   0.50    0.50    --   68.00  75.00 -19.23   52
 20  ω     46.00  76.00   0.50    0.50    --   72.00  70.00   3.27   60
 21  ω     44.00  76.00   0.50    0.50    --   72.00  74.00-128.22   64
 22  ω     48.00  81.00   0.50    0.50    --   76.00  75.00 175.88   66
 23  ω    108.00 151.00   0.50    0.50    --   76.00  75.00  69.10   86
 24  ω    120.00 164.00   0.50    0.50    --   76.00  75.00 -40.75   88
 25  ω     48.00 110.00   0.50    0.50    --   76.00  75.00 -40.75  124
 26  ω     48.00  82.00   0.50    0.50    --   76.00  75.00  69.10   68
 27  ω     56.00  81.00   0.50    0.50    --   80.00  65.00 166.61   50
 28  ω    144.00 169.00   0.50    0.50    --   80.00  70.00 -71.19   50
 29  ω     54.00  83.00   0.50    0.50    --   80.00  70.00 -71.19   58
 30  ω     58.00 152.00   0.50    0.50    --   84.00  70.00  56.26  188
 31  ω    144.00 173.00   0.50    0.50    --   84.00  74.00  72.81   58
 32  ω     56.00 110.00   0.50    0.50    --   84.00  74.00  72.81  108
 33  ω      9.00  45.00   0.50    0.50    --   94.60 -82.00 -60.00   72
 34  ω     83.00 172.00   0.50    0.50    --   94.60  55.00 -64.69  178
 35  ω     71.00 173.00   0.50    0.50    --   94.60  61.00   0.00  204
 36  ω      6.00  99.00   0.50    0.50    --   94.60 -77.00   0.00  186
 37  ω     66.00 181.00   0.50    0.50    --   94.60  74.00-130.22  230
 38  ω     32.00 102.00   0.50    0.50    --   94.60 -82.00-180.00  140
 39  ω     71.00 102.00   0.50    0.50    --   94.60  61.00-150.00   62
 40  ω    135.00 161.00   0.50    0.50    --   94.60  57.00 -89.37   52
 41  ω     74.00 105.00   0.50    0.50    --   94.60  57.00 -89.37   62
 42  ω     32.00 121.00   0.50    0.50    --   94.60 -82.00  60.00  178
 43  ω     72.00 157.00   0.50    0.50    --   94.60  64.00-179.49  170
 44  ω     40.00 112.00   0.50    0.50    --   94.60 -82.00-120.00  144
 45  ω     73.00 182.00   0.50    0.50    --   94.60  70.00 -53.85  218
 46  ω     70.00 108.00   0.50    0.50    --   94.60 -61.00-120.00   76
 47  ω     11.00  63.00   0.50    0.50    --   94.60 -61.00-120.00  104
 48  ω     71.00 154.00   0.50    0.50    --   94.60  59.00 106.94  166
 49  ω     67.00 184.00   0.50    0.50    --   94.60  75.00 111.47  234
 50  ω     71.00 184.00   0.50    0.50    --   94.60  61.00 169.21  226
 51  ω     49.00 116.00   0.50    0.50    --   94.60 -61.00  90.00  134
 52  ω     68.00 182.00   0.50    0.50    --   94.60  71.00-149.02  228
 53  ω     77.00 155.00   0.50    0.50    --   94.60  62.00  12.63  156
 54  ω     89.00 114.00   0.50    0.50    --   94.60 -82.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0010777000
_diffrn_orient_matrix_UB_12      -0.0442072000
_diffrn_orient_matrix_UB_13      0.0421072000
_diffrn_orient_matrix_UB_21      0.1197564000
_diffrn_orient_matrix_UB_22      0.0014965000
_diffrn_orient_matrix_UB_23      0.0818470000
_diffrn_orient_matrix_UB_31      -0.0257556000
_diffrn_orient_matrix_UB_32      0.0088255000
_diffrn_orient_matrix_UB_33      0.1966465000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              42
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                6100
_reflns_number_total             6218
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.1011
_refine_diff_density_min         -0.5115
_refine_diff_density_rms         0.0690
_refine_ls_d_res_high            0.8026
_refine_ls_d_res_low             17.0744
_refine_ls_goodness_of_fit_ref   1.0462
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    67
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.0462
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0736P)²+3.7237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1409
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N004(H00a,H00b)
2.b Secondary CH2 refined with riding coordinates:
 C00Z(H00x,H00y), C010(H01j,H01k), C011(H01l,H01m), C013(H01n,H01o)
2.c Aromatic/amide H refined with riding coordinates:
 N003(H003), C00C(H00C), C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00V(H00V), C008(H008)
2.d Idealised Me refined as rotating group:
 C00W(H00d,H00e,H00f), C00X(H00g,H00i,H00m), C00Y(H00s,H00u,H00w), C012(H01a,
 H01b,H01c), C014(H01d,H01e,H01f), C015(H01g,H01h,H01i)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
S001 S 0.34582(4) 0.476472(13) 0.28985(7) 0.02005(13) Uani 1.000000 .
S002 S -0.05416(4) 0.536948(14) 0.24962(7) 0.02340(14) Uani 1.000000 .
N003 N 0.37930(13) 0.52091(5) 0.6868(2) 0.0215(3) Uani 1.000000 .
H003 H 0.43494(13) 0.50885(5) 0.6649(2) 0.0258(4) Uiso 1.000000 R
N004 N 0.03398(14) 0.57129(5) 0.6353(3) 0.0272(4) Uani 1.000000 .
H00a H -0.02961(15) 0.5638(4) 0.590(2) 0.0327(5) Uiso 1.000000 GR
H00b H 0.0459(10) 0.5683(4) 0.7556(4) 0.0327(5) Uiso 1.000000 GR
C00A C 0.35101(15) 0.43102(6) 0.4130(3) 0.0204(4) Uani 1.000000 .
C00B C 0.21066(16) 0.54427(5) 0.6511(3) 0.0211(4) Uani 1.000000 .
C00C C 0.29658(16) 0.42353(6) 0.5596(3) 0.0234(4) Uani 1.000000 .
H00C H 0.25124(16) 0.44236(6) 0.5946(3) 0.0281(5) Uiso 1.000000 R
C00D C 0.07741(16) 0.53233(6) 0.3770(3) 0.0215(4) Uani 1.000000 .
C00E C 0.25377(15) 0.50408(5) 0.3906(3) 0.0195(4) Uani 1.000000 .
C00F C 0.37284(16) 0.54219(6) 0.8481(3) 0.0215(4) Uani 1.000000 .
C00G C -0.05083(15) 0.58275(6) 0.1325(3) 0.0211(4) Uani 1.000000 .
C00H C 0.42751(17) 0.36625(6) 0.4537(3) 0.0253(4) Uani 1.000000 .
H00H H 0.47036(17) 0.34700(6) 0.4148(3) 0.0304(5) Uiso 1.000000 R
C00I C -0.05321(17) 0.65261(6) -0.0773(3) 0.0233(4) Uani 1.000000 .
C00J C 0.45085(17) 0.54917(6) 1.0054(3) 0.0247(4) Uani 1.000000 .
H00J H 0.51930(17) 0.53927(6) 1.0132(3) 0.0296(5) Uiso 1.000000 R
C00K C 0.41569(16) 0.40176(6) 0.3585(3) 0.0238(4) Uani 1.000000 .
H00K H 0.45098(16) 0.40608(6) 0.2580(3) 0.0286(5) Uiso 1.000000 R
C00L C 0.42286(19) 0.57139(6) 1.1499(3) 0.0285(5) Uani 1.000000 .
H00L H 0.47326(19) 0.57639(6) 1.2570(3) 0.0342(5) Uiso 1.000000 R
C00M C 0.37667(17) 0.35869(6) 0.6065(3) 0.0247(4) Uani 1.000000 .
C00N C 0.02757(16) 0.61096(6) 0.1828(3) 0.0248(4) Uani 1.000000 .
H00N H 0.08104(16) 0.60693(6) 0.2865(3) 0.0297(5) Uiso 1.000000 R
C00O C -0.13366(17) 0.62455(6) -0.1208(3) 0.0260(4) Uani 1.000000 .
H00O H -0.18909(17) 0.62911(6) -0.2207(3) 0.0311(5) Uiso 1.000000 R
C00P C -0.13275(16) 0.59022(6) -0.0190(3) 0.0245(4) Uani 1.000000 .
H00P H -0.18699(16) 0.57200(6) -0.0514(3) 0.0294(5) Uiso 1.000000 R
C00Q C 0.02594(17) 0.64519(6) 0.0779(3) 0.0256(4) Uani 1.000000 .
H00Q H 0.07928(17) 0.66367(6) 0.1124(3) 0.0308(5) Uiso 1.000000 R
C00R C 0.30974(17) 0.38782(6) 0.6543(3) 0.0250(4) Uani 1.000000 .
H00R H 0.27276(17) 0.38328(6) 0.7524(3) 0.0299(5) Uiso 1.000000 R
C00S C -0.05525(18) 0.68955(6) -0.1985(3) 0.0277(4) Uani 1.000000 .
C00T C 0.24309(18) 0.57985(6) 0.9802(3) 0.0283(4) Uani 1.000000 .
H00T H 0.17527(18) 0.59030(6) 0.9728(3) 0.0339(5) Uiso 1.000000 R
C00U C 0.39913(19) 0.32081(6) 0.7206(3) 0.0304(5) Uani 1.000000 .
C00V C 0.32004(19) 0.58642(7) 1.1372(3) 0.0311(5) Uani 1.000000 .
H00V H 0.30317(19) 0.60112(7) 1.2364(3) 0.0373(6) Uiso 1.000000 R
C00W C -0.0630(2) 0.67801(7) -0.4063(3) 0.0336(5) Uani 1.000000 .
H00d H -0.0041(8) 0.6614(5) -0.4198(5) 0.0504(8) Uiso 1.000000 GR
H00e H -0.1284(7) 0.6642(5) -0.4478(8) 0.0504(8) Uiso 1.000000 GR
H00f H -0.0614(15) 0.70117(8) -0.4812(5) 0.0504(8) Uiso 1.000000 GR
C00X C -0.1519(2) 0.71431(7) -0.1736(4) 0.0387(6) Uani 1.000000 .
H00g H -0.2156(3) 0.6992(2) -0.210(3) 0.0581(9) Uiso 1.000000 GR
H00i H -0.1456(8) 0.7220(5) -0.0440(7) 0.0581(9) Uiso 1.000000 GR
H00m H -0.1550(9) 0.7372(3) -0.251(2) 0.0581(9) Uiso 1.000000 GR
C00Y C 0.0451(2) 0.71450(7) -0.1416(4) 0.0390(6) Uani 1.000000 .
H00s H 0.0508(9) 0.7225(5) -0.0125(9) 0.0585(9) Uiso 1.000000 GR
H00u H 0.1065(3) 0.6994(2) -0.156(3) 0.0585(9) Uiso 1.000000 GR
H00w H 0.0408(8) 0.7373(3) -0.2208(19) 0.0585(9) Uiso 1.000000 GR
C005 C 0.28271(15) 0.52212(5) 0.5672(3) 0.0197(4) Uani 1.000000 .
C007 C 0.26839(16) 0.55729(5) 0.8323(3) 0.0216(4) Uani 1.000000 .
C008 C 0.15038(15) 0.51002(5) 0.2975(3) 0.0204(4) Uani 1.000000 .
H008 H 0.12886(15) 0.49890(5) 0.1792(3) 0.0245(5) Uiso 1.000000 R
C009 C 0.10532(16) 0.54922(6) 0.5574(3) 0.0216(4) Uani 1.000000 .
C012 C 0.3747(3) 0.28501(8) 0.5930(5) 0.0545(8) Uani 1.000000 .
H01a H 0.2999(4) 0.2841(4) 0.544(3) 0.0817(12) Uiso 1.000000 GR
H01b H 0.4136(16) 0.2868(4) 0.491(2) 0.0817(12) Uiso 1.000000 GR
H01c H 0.3953(19) 0.26168(9) 0.6644(10) 0.0817(12) Uiso 1.000000 GR
C014 C 0.5164(3) 0.31994(10) 0.8035(6) 0.0751(13) Uani 1.000000 .
H01d H 0.5571(3) 0.3191(9) 0.7035(6) 0.1127(19) Uiso 1.000000 GR
H01e H 0.5349(6) 0.3430(5) 0.878(4) 0.1127(19) Uiso 1.000000 GR
H01f H 0.5318(6) 0.2971(5) 0.881(4) 0.1127(19) Uiso 1.000000 GR
C015 C 0.3339(4) 0.31784(10) 0.8750(6) 0.0840(15) Uani 1.000000 .
H01g H 0.352(2) 0.3391(6) 0.962(3) 0.126(2) Uiso 1.000000 GR
H01h H 0.2597(4) 0.3191(10) 0.8211(7) 0.126(2) Uiso 1.000000 GR
H01i H 0.349(2) 0.2934(5) 0.940(3) 0.126(2) Uiso 1.000000 GR
O006 O 0.61489(17) 0.30097(7) 1.3070(3) 0.0558(5) Uani 1.000000 .
C00Z C 0.7459(3) 0.34643(9) 1.4207(4) 0.0514(7) Uani 1.000000 .
H00x H 0.8109(3) 0.35675(9) 1.3875(4) 0.0616(8) Uiso 1.000000 R
H00y H 0.7141(3) 0.36634(9) 1.4891(4) 0.0616(8) Uiso 1.000000 R
C010 C 0.6707(2) 0.33379(9) 1.2494(4) 0.0489(7) Uani 1.000000 .
H01j H 0.7089(2) 0.32637(9) 1.1500(4) 0.0586(8) Uiso 1.000000 R
H01k H 0.6216(2) 0.35475(9) 1.2037(4) 0.0586(8) Uiso 1.000000 R
C011 C 0.7683(2) 0.30875(10) 1.5392(4) 0.0508(7) Uani 1.000000 .
H01l H 0.8420(2) 0.30076(10) 1.5499(4) 0.0610(8) Uiso 1.000000 R
H01m H 0.7519(2) 0.31232(10) 1.6644(4) 0.0610(8) Uiso 1.000000 R
C013 C 0.6944(3) 0.27916(10) 1.4277(5) 0.0554(8) Uani 1.000000 .
H01n H 0.6621(3) 0.26271(10) 1.5118(5) 0.0664(9) Uiso 1.000000 R
H01o H 0.7332(3) 0.26260(10) 1.3540(5) 0.0664(9) Uiso 1.000000 R


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
S001 C00A 1.784(2) . ?
S001 C00E 1.7610(19) . ?
S002 C00D 1.775(2) . ?
S002 C00G 1.782(2) . ?
N003 H003 0.8600 . ?
N003 C00F 1.386(3) . ?
N003 C005 1.376(3) . ?
N004 H00a 0.8592 . ?
N004 H00b 0.8600 . ?
N004 C009 1.377(3) . ?
C00A C00C 1.387(3) . ?
C00A C00K 1.397(3) . ?
C00B C005 1.408(3) . ?
C00B C007 1.452(3) . ?
C00B C009 1.406(3) . ?
C00C H00C 0.9300 . ?
C00C C00R 1.393(3) . ?
C00D C008 1.402(3) . ?
C00D C009 1.409(3) . ?
C00E C005 1.404(3) . ?
C00E C008 1.387(3) . ?
C00F C00J 1.392(3) . ?
C00F C007 1.417(3) . ?
C00G C00N 1.391(3) . ?
C00G C00P 1.396(3) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.388(3) . ?
C00H C00M 1.398(3) . ?
C00I C00O 1.400(3) . ?
C00I C00Q 1.393(3) . ?
C00I C00S 1.532(3) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.386(3) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00V 1.398(3) . ?
C00M C00R 1.394(3) . ?
C00M C00U 1.533(3) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.390(3) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.382(3) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S C00W 1.536(3) . ?
C00S C00X 1.533(3) . ?
C00S C00Y 1.534(3) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.381(3) . ?
C00T C007 1.399(3) . ?
C00U C012 1.529(4) . ?
C00U C014 1.513(4) . ?
C00U C015 1.507(4) . ?
C00V H00V 0.9300 . ?
C00W H00d 0.9600 . ?
C00W H00e 0.9600 . ?
C00W H00f 0.9600 . ?
C00X H00g 0.9600 . ?
C00X H00i 0.9600 . ?
C00X H00m 0.9600 . ?
C00Y H00s 0.9600 . ?
C00Y H00u 0.9600 . ?
C00Y H00w 0.9600 . ?
C008 H008 0.9300 . ?
C012 H01a 0.9600 . ?
C012 H01b 0.9600 . ?
C012 H01c 0.9600 . ?
C014 H01d 0.9600 . ?
C014 H01e 0.9600 . ?
C014 H01f 0.9600 . ?
C015 H01g 0.9600 . ?
C015 H01h 0.9600 . ?
C015 H01i 0.9600 . ?
O006 C010 1.429(4) . ?
O006 C013 1.425(4) . ?
C00Z H00x 0.9700 . ?
C00Z H00y 0.9700 . ?
C00Z C010 1.489(4) . ?
C00Z C011 1.543(4) . ?
C010 H01j 0.9700 . ?
C010 H01k 0.9700 . ?
C011 H01l 0.9700 . ?
C011 H01m 0.9700 . ?
C011 C013 1.514(4) . ?
C013 H01n 0.9700 . ?
C013 H01o 0.9700 . ?

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
C00E S001 C00A 103.27(9) . . ?
C00G S002 C00D 102.94(9) . . ?
C00F N003 H003 125.34(11) . . ?
C005 N003 H003 125.34(11) . . ?
C005 N003 C00F 109.31(16) . . ?
H00b N004 H00a 109.5 . . ?
C009 N004 H00a 109.4 . . ?
C009 N004 H00b 109.5 . . ?
C00C C00A S001 124.06(15) . . ?
C00K C00A S001 117.02(15) . . ?
C00K C00A C00C 118.91(18) . . ?
C007 C00B C005 106.51(17) . . ?
C009 C00B C005 120.07(18) . . ?
C009 C00B C007 133.42(18) . . ?
H00C C00C C00A 119.95(12) . . ?
C00R C00C C00A 120.10(18) . . ?
C00R C00C H00C 119.95(12) . . ?
C008 C00D S002 118.30(15) . . ?
C009 C00D S002 120.24(15) . . ?
C009 C00D C008 121.39(18) . . ?
C005 C00E S001 121.37(15) . . ?
C008 C00E S001 121.82(15) . . ?
C008 C00E C005 116.79(18) . . ?
C00J C00F N003 129.29(19) . . ?
C007 C00F N003 108.54(17) . . ?
C007 C00F C00J 122.17(19) . . ?
C00N C00G S002 124.10(16) . . ?
C00P C00G S002 116.98(15) . . ?
C00P C00G C00N 118.93(18) . . ?
C00K C00H H00H 119.14(12) . . ?
C00M C00H H00H 119.14(12) . . ?
C00M C00H C00K 121.72(19) . . ?
C00Q C00I C00O 117.11(19) . . ?
C00S C00I C00O 119.87(19) . . ?
C00S C00I C00Q 123.02(19) . . ?
H00J C00J C00F 121.19(12) . . ?
C00L C00J C00F 117.6(2) . . ?
C00L C00J H00J 121.19(13) . . ?
C00H C00K C00A 120.26(19) . . ?
H00K C00K C00A 119.87(12) . . ?
H00K C00K C00H 119.87(12) . . ?
H00L C00L C00J 119.48(13) . . ?
C00V C00L C00J 121.0(2) . . ?
C00V C00L H00L 119.48(13) . . ?
C00R C00M C00H 116.96(19) . . ?
C00U C00M C00H 120.66(19) . . ?
C00U C00M C00R 122.30(19) . . ?
H00N C00N C00G 120.02(12) . . ?
C00Q C00N C00G 119.95(19) . . ?
C00Q C00N H00N 120.02(12) . . ?
H00O C00O C00I 119.18(12) . . ?
C00P C00O C00I 121.64(19) . . ?
C00P C00O H00O 119.18(12) . . ?
C00O C00P C00G 120.33(19) . . ?
H00P C00P C00G 119.83(12) . . ?
H00P C00P C00O 119.83(12) . . ?
C00N C00Q C00I 121.95(19) . . ?
H00Q C00Q C00I 119.03(12) . . ?
H00Q C00Q C00N 119.03(12) . . ?
C00M C00R C00C 121.97(19) . . ?
H00R C00R C00C 119.01(12) . . ?
H00R C00R C00M 119.01(12) . . ?
C00W C00S C00I 109.67(17) . . ?
C00X C00S C00I 108.71(18) . . ?
C00X C00S C00W 109.9(2) . . ?
C00Y C00S C00I 112.07(18) . . ?
C00Y C00S C00W 108.08(19) . . ?
C00Y C00S C00X 108.4(2) . . ?
C00V C00T H00T 120.41(13) . . ?
C007 C00T H00T 120.41(13) . . ?
C007 C00T C00V 119.2(2) . . ?
C012 C00U C00M 110.7(2) . . ?
C014 C00U C00M 107.9(2) . . ?
C014 C00U C012 107.7(3) . . ?
C015 C00U C00M 112.2(2) . . ?
C015 C00U C012 108.0(3) . . ?
C015 C00U C014 110.2(3) . . ?
C00T C00V C00L 121.3(2) . . ?
H00V C00V C00L 119.36(13) . . ?
H00V C00V C00T 119.36(13) . . ?
H00d C00W C00S 109.5 . . ?
H00e C00W C00S 109.5 . . ?
H00e C00W H00d 109.5 . . ?
H00f C00W C00S 109.5 . . ?
H00f C00W H00d 109.5 . . ?
H00f C00W H00e 109.5 . . ?
H00g C00X C00S 109.5 . . ?
H00i C00X C00S 109.5 . . ?
H00i C00X H00g 109.5 . . ?
H00m C00X C00S 109.5 . . ?
H00m C00X H00g 109.5 . . ?
H00m C00X H00i 109.5 . . ?
H00s C00Y C00S 109.5 . . ?
H00u C00Y C00S 109.5 . . ?
H00u C00Y H00s 109.5 . . ?
H00w C00Y C00S 109.5 . . ?
H00w C00Y H00s 109.5 . . ?
H00w C00Y H00u 109.5 . . ?
C00B C005 N003 109.21(17) . . ?
C00E C005 N003 128.24(18) . . ?
C00E C005 C00B 122.53(18) . . ?
C00F C007 C00B 106.43(17) . . ?
C00T C007 C00B 134.86(19) . . ?
C00T C007 C00F 118.70(19) . . ?
C00E C008 C00D 121.79(18) . . ?
H008 C008 C00D 119.10(12) . . ?
H008 C008 C00E 119.10(12) . . ?
C00B C009 N004 121.08(19) . . ?
C00D C009 N004 121.49(18) . . ?
C00D C009 C00B 117.36(18) . . ?
H01a C012 C00U 109.5 . . ?
H01b C012 C00U 109.5 . . ?
H01b C012 H01a 109.5 . . ?
H01c C012 C00U 109.5 . . ?
H01c C012 H01a 109.5 . . ?
H01c C012 H01b 109.5 . . ?
H01d C014 C00U 109.5 . . ?
H01e C014 C00U 109.5 . . ?
H01e C014 H01d 109.5 . . ?
H01f C014 C00U 109.5 . . ?
H01f C014 H01d 109.5 . . ?
H01f C014 H01e 109.5 . . ?
H01g C015 C00U 109.5 . . ?
H01h C015 C00U 109.5 . . ?
H01h C015 H01g 109.5 . . ?
H01i C015 C00U 109.5 . . ?
H01i C015 H01g 109.5 . . ?
H01i C015 H01h 109.5 . . ?
C013 O006 C010 104.4(2) . . ?
H00y C00Z H00x 108.9 . . ?
C010 C00Z H00x 110.90(17) . . ?
C010 C00Z H00y 110.90(17) . . ?
C011 C00Z H00x 110.90(17) . . ?
C011 C00Z H00y 110.90(17) . . ?
C011 C00Z C010 104.3(2) . . ?
C00Z C010 O006 105.6(2) . . ?
H01j C010 O006 110.62(15) . . ?
H01j C010 C00Z 110.62(17) . . ?
H01k C010 O006 110.62(15) . . ?
H01k C010 C00Z 110.62(17) . . ?
H01k C010 H01j 108.8 . . ?
H01l C011 C00Z 111.16(17) . . ?
H01m C011 C00Z 111.16(16) . . ?
H01m C011 H01l 109.1 . . ?
C013 C011 C00Z 103.0(2) . . ?
C013 C011 H01l 111.16(18) . . ?
C013 C011 H01m 111.16(19) . . ?
C011 C013 O006 106.6(3) . . ?
H01n C013 O006 110.40(18) . . ?
H01n C013 C011 110.40(18) . . ?
H01o C013 O006 110.40(17) . . ?
H01o C013 C011 110.40(18) . . ?
H01o C013 H01n 108.6 . . ?

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
S001 C00A C00C C00R -176.62(17) . . . . ?
S001 C00A C00K C00H 177.04(15) . . . . ?
S001 C00E C005 N003 -1.7(2) . . . . ?
S001 C00E C005 C00B -179.86(15) . . . . ?
S001 C00E C008 C00D -179.37(15) . . . . ?
S002 C00D C008 C00E -178.13(14) . . . . ?
S002 C00D C009 N004 -3.42(19) . . . . ?
S002 C00D C009 C00B 179.63(15) . . . . ?
S002 C00G C00N C00Q 177.30(17) . . . . ?
S002 C00G C00P C00O -177.82(15) . . . . ?
N003 C00F C00J C00L -179.4(2) . . . . ?
N003 C00F C007 C00B -0.28(17) . . . . ?
N003 C00F C007 C00T 179.84(16) . . . . ?
N003 C005 C00B C007 0.32(17) . . . . ?
N003 C005 C00B C009 -178.83(15) . . . . ?
N003 C005 C00E C008 -179.9(2) . . . . ?
N004 C009 C00B C005 -178.92(18) . . . . ?
N004 C009 C00B C007 2.2(3) . . . . ?
N004 C009 C00D C008 179.67(18) . . . . ?
C00A C00C C00R C00M -0.1(2) . . . . ?
C00A C00K C00H C00M -0.6(2) . . . . ?
C00B C005 C00E C008 1.9(2) . . . . ?
C00B C007 C00F C00J 179.68(15) . . . . ?
C00B C007 C00T C00V 179.6(3) . . . . ?
C00B C009 C00D C008 2.7(2) . . . . ?
C00C C00R C00M C00H -2.3(2) . . . . ?
C00C C00R C00M C00U 174.6(2) . . . . ?
C00D C008 C00E C005 -1.2(2) . . . . ?
C00F C00J C00L C00V -0.4(2) . . . . ?
C00F C007 C00T C00V -0.5(2) . . . . ?
C00G C00N C00Q C00I 0.7(2) . . . . ?
C00G C00P C00O C00I 0.4(2) . . . . ?
C00H C00M C00U C012 -57.5(3) . . . . ?
C00H C00M C00U C014 60.1(3) . . . . ?
C00H C00M C00U C015 -178.3(3) . . . . ?
C00J C00L C00V C00T -0.4(3) . . . . ?
C00L C00V C00T C007 0.8(3) . . . . ?
O006 C010 C00Z C011 27.4(3) . . . . ?
O006 C013 C011 C00Z -19.4(3) . . . . ?


_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 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.747
