# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_wangsht_0412-4_auto
_database_code_depnum_ccdc_archive 'CCDC 2283655'
loop_
_audit_author_name
_audit_author_address
Shutao
;lanzhou uinversity
China
;
_audit_update_record             
;
2023-07-22 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-12
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 I N O2 S'
_chemical_formula_sum            'C18 H18 I N O2 S'
_chemical_formula_weight         439.29
_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'
I I -0.3257 6.8362 '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                   8.96313(11)
_cell_length_b                   6.06546(8)
_cell_length_c                   32.0458(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.1858(10)
_cell_angle_gamma                90
_cell_volume                     1741.81(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.2750
_cell_measurement_theta_min      2.7510
_shelx_estimated_absorpt_T_max   0.407
_shelx_estimated_absorpt_T_min   0.256
_exptl_absorpt_coefficient_mu    15.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
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    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10301
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.474
_diffrn_reflns_theta_min         2.758
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  37.00   0.50    0.05    --   47.57 -37.00-120.00  122
  2  ω    108.00 170.00   0.50    0.05    --  107.75 105.00  90.00  124
  3  ω    -27.00  23.00   0.50    0.05    --   47.57 -19.00   0.00  100
  4  ω    -24.00   1.00   0.50    0.05    --   47.57 -19.00 -30.00   50
  5  ω    -27.00  20.00   0.50    0.05    --   47.57 -19.00 -60.00   94
  6  ω      0.00  26.00   0.50    0.05    --   47.57-105.00 -10.00   52
  7  ω     69.00 100.00   0.50    0.05    --  107.75-105.00 -10.00   62
  8  ω   -101.00 -70.00   0.50    0.05    -- -100.00  77.00  90.00   62
  9  ω    -52.00 -27.00   0.50    0.05    -- -100.00  77.00  90.00   50
 10  ω    -68.00 -28.00   0.50    0.05    -- -100.00  57.00  60.00   80
 11  ω    -66.00 -27.00   0.50    0.05    -- -100.00  57.00  90.00   78
 12  ω    -69.00 -43.00   0.50    0.05    -- -100.00  57.00  30.00   52
 13  ω    -68.00 -29.00   0.50    0.05    -- -100.00  57.00 -60.00   78
 14  ω    -69.00 -27.00   0.50    0.05    -- -100.00  57.00 -90.00   84
 15  ω   -121.00 -87.00   0.50    0.05    -- -100.00 -37.00-180.00   68
 16  ω   -107.00 -56.00   0.50    0.05    -- -100.00 105.00  90.00  102
 17  ω    -78.00  -6.00   0.50    0.05    --  -47.57 105.00  90.00  144
 18  ω   -159.00-134.00   0.50    0.05    -- -100.00 -37.00-180.00   50
 19  ω   -156.00 -95.00   0.50    0.05    -- -100.00-105.00 -10.00  122
 20  ω     36.00  61.00   0.50    0.05    --  107.75 -57.00 150.00   50
 21  ω     46.00  71.00   0.50    0.05    --  107.75 -77.00  30.00   50
 22  ω     38.00  63.00   0.50    0.05    --  107.75 -57.00  30.00   50
 23  ω     35.00  60.00   0.50    0.05    --  107.75 -57.00 120.00   50
 24  ω     35.00  60.00   0.50    0.05    --  107.75 -57.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1003301000
_diffrn_orient_matrix_UB_12      -0.1878579000
_diffrn_orient_matrix_UB_13      0.0154933000
_diffrn_orient_matrix_UB_21      0.1350224000
_diffrn_orient_matrix_UB_22      -0.1572929000
_diffrn_orient_matrix_UB_23      0.0008244000
_diffrn_orient_matrix_UB_31      0.0355400000
_diffrn_orient_matrix_UB_32      0.0668216000
_diffrn_orient_matrix_UB_33      0.0455133000
_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                3296
_reflns_number_total             3442
_reflns_odcompleteness_completeness 99.24
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.118
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0896P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1172
_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:
 C1(H1), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_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
I1 I 0.21223(2) 1.18686(3) 0.49573(2) 0.02369(13) Uani 1 1 d . . . . .
S1 S 0.56521(8) 0.53484(13) 0.72006(2) 0.02001(19) Uani 1 1 d . . . . .
O1 O 0.2146(3) 0.7369(5) 0.73211(8) 0.0282(5) Uani 1 1 d . . . . .
O2 O 0.2111(3) 0.4379(4) 0.69052(7) 0.0228(5) Uani 1 1 d . . . . .
N1 N 0.4477(3) 0.6054(5) 0.64585(7) 0.0173(5) Uani 1 1 d . . . . .
C1 C 0.5418(3) 0.4123(5) 0.63993(9) 0.0163(6) Uani 1 1 d . . . . .
H1 H 0.486711 0.306142 0.621362 0.020 Uiso 1 1 calc R . . . .
C2 C 0.5602(4) 0.3072(5) 0.68351(11) 0.0209(7) Uani 1 1 d . . . . .
H2A H 0.653808 0.220904 0.685502 0.025 Uiso 1 1 calc R . . . .
H2B H 0.475260 0.208079 0.689260 0.025 Uiso 1 1 calc R . . . .
C3 C 0.4241(4) 0.6735(5) 0.68836(10) 0.0167(6) Uani 1 1 d . . . . .
H3 H 0.441525 0.836053 0.690330 0.020 Uiso 1 1 calc R . . . .
C4 C 0.3888(3) 0.7281(6) 0.61286(9) 0.0159(6) Uani 1 1 d . . . . .
C5 C 0.3059(3) 0.9198(5) 0.61949(9) 0.0176(6) Uani 1 1 d . . . . .
H5 H 0.284178 0.962843 0.647215 0.021 Uiso 1 1 calc R . . . .
C6 C 0.2549(3) 1.0482(5) 0.58637(10) 0.0193(6) Uani 1 1 d . . . . .
H6 H 0.199733 1.178667 0.591578 0.023 Uiso 1 1 calc R . . . .
C7 C 0.2842(3) 0.9870(6) 0.54569(9) 0.0189(6) Uani 1 1 d . . . . .
C8 C 0.3617(4) 0.7940(5) 0.53820(11) 0.0224(7) Uani 1 1 d . . . . .
H8 H 0.379436 0.749559 0.510312 0.027 Uiso 1 1 calc R . . . .
C9 C 0.4134(4) 0.6660(5) 0.57098(11) 0.0196(7) Uani 1 1 d . . . . .
H9 H 0.466302 0.534009 0.565372 0.023 Uiso 1 1 calc R . . . .
C10 C 0.6907(3) 0.4635(5) 0.62048(9) 0.0175(6) Uani 1 1 d . . . . .
C11 C 0.7513(4) 0.3148(5) 0.59248(11) 0.0211(7) Uani 1 1 d . . . . .
H11 H 0.698017 0.184297 0.585334 0.025 Uiso 1 1 calc R . . . .
C12 C 0.8899(4) 0.3557(7) 0.57472(11) 0.0252(7) Uani 1 1 d . . . . .
H12 H 0.930036 0.253088 0.555562 0.030 Uiso 1 1 calc R . . . .
C13 C 0.9682(4) 0.5436(6) 0.58490(10) 0.0264(7) Uani 1 1 d . . . . .
H13 H 1.062745 0.570216 0.573007 0.032 Uiso 1 1 calc R . . . .
C14 C 0.9092(4) 0.6935(6) 0.61244(13) 0.0270(8) Uani 1 1 d . . . . .
H14 H 0.963359 0.823405 0.619443 0.032 Uiso 1 1 calc R . . . .
C15 C 0.7698(4) 0.6554(6) 0.63016(11) 0.0225(7) Uani 1 1 d . . . . .
H15 H 0.729237 0.760365 0.648768 0.027 Uiso 1 1 calc R . . . .
C16 C 0.2712(3) 0.6227(6) 0.70599(9) 0.0189(6) Uani 1 1 d . . . . .
C17 C 0.0675(4) 0.3772(7) 0.70879(11) 0.0285(7) Uani 1 1 d . . . . .
H17A H -0.004726 0.499851 0.705665 0.034 Uiso 1 1 calc R . . . .
H17B H 0.081093 0.343978 0.738873 0.034 Uiso 1 1 calc R . . . .
C18 C 0.0116(4) 0.1772(6) 0.68579(12) 0.0260(8) Uani 1 1 d . . . . .
H18A H -0.000401 0.211827 0.656037 0.039 Uiso 1 1 calc GR . . . .
H18B H -0.084807 0.132398 0.696910 0.039 Uiso 1 1 calc GR . . . .
H18C H 0.083533 0.056621 0.689386 0.039 Uiso 1 1 calc GR . . . .


_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
I1 C7 2.099(3) . ?
S1 C2 1.811(3) . ?
S1 C3 1.812(3) . ?
O1 C16 1.206(4) . ?
O2 C16 1.335(4) . ?
O2 C17 1.472(4) . ?
N1 C1 1.458(4) . ?
N1 C3 1.443(4) . ?
N1 C4 1.388(4) . ?
C1 C2 1.541(4) . ?
C1 C10 1.517(4) . ?
C3 C16 1.525(4) . ?
C4 C5 1.399(5) . ?
C4 C9 1.415(5) . ?
C5 C6 1.387(4) . ?
C6 C7 1.385(4) . ?
C7 C8 1.385(5) . ?
C8 C9 1.378(5) . ?
C10 C11 1.390(4) . ?
C10 C15 1.395(5) . ?
C11 C12 1.400(5) . ?
C12 C13 1.374(6) . ?
C13 C14 1.380(5) . ?
C14 C15 1.402(5) . ?
C17 C18 1.500(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C3 89.06(15) . . ?
C16 O2 C17 114.3(2) . . ?
C3 N1 C1 116.7(2) . . ?
C4 N1 C1 122.9(2) . . ?
C4 N1 C3 120.3(3) . . ?
N1 C1 C2 105.4(2) . . ?
N1 C1 C10 113.9(3) . . ?
C10 C1 C2 112.2(3) . . ?
C1 C2 S1 105.75(19) . . ?
N1 C3 S1 106.4(2) . . ?
N1 C3 C16 116.2(3) . . ?
C16 C3 S1 108.7(2) . . ?
N1 C4 C5 121.7(3) . . ?
N1 C4 C9 121.0(3) . . ?
C5 C4 C9 117.3(3) . . ?
C6 C5 C4 121.2(3) . . ?
C7 C6 C5 120.3(3) . . ?
C6 C7 I1 120.1(2) . . ?
C8 C7 I1 120.2(2) . . ?
C8 C7 C6 119.7(3) . . ?
C9 C8 C7 120.4(3) . . ?
C8 C9 C4 121.1(3) . . ?
C11 C10 C1 119.4(3) . . ?
C11 C10 C15 118.8(3) . . ?
C15 C10 C1 121.8(3) . . ?
C10 C11 C12 120.6(3) . . ?
C13 C12 C11 120.2(3) . . ?
C12 C13 C14 119.8(3) . . ?
C13 C14 C15 120.5(3) . . ?
C10 C15 C14 120.1(3) . . ?
O1 C16 O2 124.6(3) . . ?
O1 C16 C3 122.3(3) . . ?
O2 C16 C3 113.0(3) . . ?
O2 C17 C18 107.0(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 3.116
_oxdiff_exptl_absorpt_empirical_full_min 0.414
####################################################################### 
# 
# 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_wangshut_0427_auto
_database_code_depnum_ccdc_archive 'CCDC 2283656'
loop_
_audit_author_name
_audit_author_address
ShutaoWang
;lanzhou uinversity
China
;
_audit_update_record             
;
2023-07-22 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H21 N O4 S'
_chemical_formula_sum            'C19 H0.25 N O4 S'
_chemical_formula_weight         338.51
_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'
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'
H H 0.0000 0.0000 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.61353(9)
_cell_length_b                   27.3767(4)
_cell_length_c                   10.14913(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.4142(14)
_cell_angle_gamma                90
_cell_volume                     1779.73(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8272
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      77.3100
_cell_measurement_theta_min      3.2410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
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    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             677
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11436
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.587
_diffrn_reflns_theta_min         3.229
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00  92.00   0.50    0.05    --   47.57 143.00 -20.00   52
  2  ω    106.00 168.00   0.50    0.07    --  107.75  37.00 -90.00  124
  3  ω     64.00 113.00   0.50    0.07    --  107.75 143.00 -20.00   98
  4  ω    104.00 134.00   0.50    0.07    --  107.75 126.00 170.00   60
  5  ω    -68.00 -28.00   0.50    0.07    -- -100.00  57.00-150.00   80
  6  ω   -103.00 -78.00   0.50    0.07    -- -100.00 143.00 -20.00   50
  7  ω   -112.00 -66.00   0.50    0.07    -- -100.00 126.00 170.00   92
  8  ω    -92.00 -56.00   0.50    0.05    --  -47.57 126.00 170.00   72
  9  ω    -27.00  23.00   0.50    0.05    --   47.57 -19.00  60.00  100
 10  ω    -14.00  12.00   0.50    0.05    --   47.57 -19.00 150.00   52
 11  ω    -27.00  21.00   0.50    0.05    --   47.57 -19.00-150.00   96
 12  ω    -27.00  10.00   0.50    0.05    --   47.57 -19.00-180.00   74
 13  ω     56.00  81.00   0.50    0.07    --  107.75-143.00 -75.00   50
 14  ω     56.00  84.00   0.50    0.05    --   47.57-126.00  93.00   56
 15  ω     84.00 109.00   0.50    0.07    --  107.75-126.00  93.00   50
 16  ω     47.00  98.00   0.50    0.07    --  107.75 -99.00  90.00  102
 17  ω     35.00  94.00   0.50    0.07    --  107.75 -77.00 120.00  118
 18  ω     47.00  90.00   0.50    0.07    --  107.75 -77.00  90.00   86
 19  ω     36.00  61.00   0.50    0.07    --  107.75 -57.00  60.00   50
 20  ω     35.00  63.00   0.50    0.07    --  107.75 -57.00 -90.00   56
 21  ω     37.00  62.00   0.50    0.07    --  107.75 -57.00-120.00   50
 22  ω     36.00  61.00   0.50    0.07    --  107.75 -57.00-150.00   50
 23  ω   -175.00-150.00   0.50    0.07    -- -100.00 -19.00 -30.00   50
 24  ω   -145.00 -89.00   0.50    0.07    -- -100.00 -19.00 -30.00  112
 25  ω   -112.00 -87.00   0.50    0.07    -- -100.00 -37.00   0.00   50
 26  ω   -119.00 -94.00   0.50    0.05    --  -47.57-143.00 -75.00   50
 27  ω   -145.00-120.00   0.50    0.07    -- -100.00-143.00 -75.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0542441000
_diffrn_orient_matrix_UB_12      0.0376568000
_diffrn_orient_matrix_UB_13      0.1163092000
_diffrn_orient_matrix_UB_21      0.0678783000
_diffrn_orient_matrix_UB_22      -0.0417038000
_diffrn_orient_matrix_UB_23      0.1034906000
_diffrn_orient_matrix_UB_31      0.2242473000
_diffrn_orient_matrix_UB_32      0.0034884000
_diffrn_orient_matrix_UB_33      -0.0175995000
_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                3261
_reflns_number_total             3576
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.068
_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)+(0.0588P)²+0.6972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1125
_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:
 C10(H00B), C11(H00I)
2.b Secondary CH2 refined with riding coordinates:
 C12(H00A,H00C), C13(H00K,H00L)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H00D), C16(H00E), C18(H00F), C19(H00G), C5(H00H), C3(H00J), C7(H00M),
 C15(H00N), C17(H00R)
2.d Idealised Me refined as rotating group:
 C2(H00O,H00P,H00Q), C9(H00S,H00T,H00U)
;
_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
S01 S 0.60647(5) 0.25726(2) 0.48359(4) 0.02358(14) Uani 1 1 d . . . . .
O002 O 0.06539(17) 0.26804(4) 0.31504(12) 0.0248(3) Uani 1 1 d . . . . .
O003 O 0.17094(18) 0.21512(4) 0.48881(12) 0.0260(3) Uani 1 1 d . . . . .
O004 O 0.05140(18) 0.48954(4) 0.70550(13) 0.0293(3) Uani 1 1 d . . . . .
O005 O 0.78044(17) 0.27758(5) 0.59257(13) 0.0312(3) Uani 1 1 d . . . . .
N006 N 0.36733(19) 0.33636(4) 0.45204(13) 0.0199(3) Uani 1 1 d . . . . .
C007 C 0.1794(2) 0.25657(5) 0.42168(16) 0.0188(3) Uani 1 1 d . . . . .
C008 C 0.4552(2) 0.37826(5) 0.25562(15) 0.0200(3) Uani 1 1 d . . . . .
C009 C 0.2857(2) 0.37434(5) 0.51630(15) 0.0189(3) Uani 1 1 d . . . . .
C00A C 0.1195(2) 0.45009(6) 0.64494(16) 0.0225(3) Uani 1 1 d . . . . .
C00B C 0.3628(2) 0.28710(5) 0.50120(15) 0.0197(3) Uani 1 1 d . . . . .
H00B H 0.360800 0.287850 0.599385 0.024 Uiso 1 1 calc R U . . .
C00C C 0.5870(2) 0.29543(6) 0.33611(16) 0.0223(3) Uani 1 1 d . . . . .
H00A H 0.721909 0.296630 0.310526 0.027 Uiso 1 1 calc R U . . .
H00C H 0.478297 0.282970 0.257817 0.027 Uiso 1 1 calc R U . . .
C00D C 0.1217(2) 0.36574(6) 0.57700(16) 0.0220(3) Uani 1 1 d . . . . .
H00D H 0.064702 0.333789 0.574279 0.026 Uiso 1 1 calc R U . . .
C00E C 0.0397(2) 0.40295(6) 0.64152(16) 0.0236(3) Uani 1 1 d . . . . .
H00E H -0.070868 0.396164 0.683242 0.028 Uiso 1 1 calc R U . . .
C00F C 0.3646(2) 0.42208(6) 0.52101(16) 0.0222(3) Uani 1 1 d . . . . .
H00F H 0.476028 0.429025 0.480234 0.027 Uiso 1 1 calc R U . . .
C00G C 0.2821(2) 0.45917(6) 0.58430(17) 0.0244(3) Uani 1 1 d . . . . .
H00G H 0.337524 0.491258 0.586270 0.029 Uiso 1 1 calc R U . . .
C00H C 0.5957(3) 0.41057(6) 0.22023(17) 0.0265(3) Uani 1 1 d . . . . .
H00H H 0.733249 0.413477 0.276701 0.032 Uiso 1 1 calc R U . . .
C00I C 0.5282(2) 0.34593(5) 0.37878(15) 0.0199(3) Uani 1 1 d . . . . .
H00I H 0.652504 0.361105 0.442236 0.024 Uiso 1 1 calc R U . . .
C00J C 0.2533(2) 0.37476(6) 0.17301(17) 0.0254(3) Uani 1 1 d . . . . .
H00J H 0.155467 0.353187 0.196682 0.030 Uiso 1 1 calc R U . . .
C00K C 0.0201(3) 0.17860(6) 0.42071(18) 0.0270(4) Uani 1 1 d . . . . .
H00K H -0.101637 0.195050 0.360435 0.032 Uiso 1 1 calc R U . . .
H00L H -0.029845 0.159565 0.489310 0.032 Uiso 1 1 calc R U . . .
C00L C 0.1956(3) 0.40287(6) 0.05604(18) 0.0322(4) Uani 1 1 d . . . . .
H00M H 0.057738 0.400362 -0.000191 0.039 Uiso 1 1 calc R U . . .
C00M C 0.3360(3) 0.43456(6) 0.01998(18) 0.0329(4) Uani 1 1 d . . . . .
H00N H 0.295265 0.453375 -0.060953 0.039 Uiso 1 1 calc R U . . .
C00N C 0.1191(3) 0.14486(7) 0.33831(19) 0.0337(4) Uani 1 1 d . . . . .
H00O H 0.164003 0.163634 0.268412 0.051 Uiso 1 1 calc R U . . .
H00P H 0.017541 0.120056 0.294664 0.051 Uiso 1 1 calc R U . . .
H00Q H 0.240363 0.128872 0.398052 0.051 Uiso 1 1 calc R U . . .
C00O C 0.5356(3) 0.43859(6) 0.10256(19) 0.0321(4) Uani 1 1 d . . . . .
H00R H 0.632146 0.460545 0.078976 0.038 Uiso 1 1 calc R U . . .
C00P C -0.1372(3) 0.48407(7) 0.74691(19) 0.0322(4) Uani 1 1 d . . . . .
H00S H -0.244879 0.470213 0.671939 0.048 Uiso 1 1 calc R U . . .
H00T H -0.183124 0.516044 0.771738 0.048 Uiso 1 1 calc R U . . .
H00U H -0.113674 0.462163 0.825642 0.048 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
S01 O005 1.4911(13) . ?
S01 C00B 1.8549(15) . ?
S01 C00C 1.8036(16) . ?
O002 C007 1.1968(19) . ?
O003 C007 1.3320(18) . ?
O003 C00K 1.4591(19) . ?
O004 C00A 1.3730(18) . ?
O004 C00P 1.420(2) . ?
N006 C009 1.4048(19) . ?
N006 C00B 1.4410(19) . ?
N006 C00I 1.4652(18) . ?
C007 C00B 1.527(2) . ?
C008 C00H 1.394(2) . ?
C008 C00I 1.509(2) . ?
C008 C00J 1.392(2) . ?
C009 C00D 1.394(2) . ?
C009 C00F 1.404(2) . ?
C00A C00E 1.391(2) . ?
C00A C00G 1.388(2) . ?
C00B H00B 1.0000 . ?
C00C H00A 0.9900 . ?
C00C H00C 0.9900 . ?
C00C C00I 1.528(2) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.392(2) . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00G 1.384(2) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?
C00H C00O 1.392(2) . ?
C00I H00I 1.0000 . ?
C00J H00J 0.9500 . ?
C00J C00L 1.386(2) . ?
C00K H00K 0.9900 . ?
C00K H00L 0.9900 . ?
C00K C00N 1.501(2) . ?
C00L H00M 0.9500 . ?
C00L C00M 1.385(3) . ?
C00M H00N 0.9500 . ?
C00M C00O 1.381(3) . ?
C00N H00O 0.9800 . ?
C00N H00P 0.9800 . ?
C00N H00Q 0.9800 . ?
C00O H00R 0.9500 . ?
C00P H00S 0.9800 . ?
C00P H00T 0.9800 . ?
C00P H00U 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
O005 S01 C00B 107.02(7) . . ?
O005 S01 C00C 106.37(7) . . ?
C00C S01 C00B 86.59(7) . . ?
C007 O003 C00K 116.89(13) . . ?
C00A O004 C00P 117.37(13) . . ?
C009 N006 C00B 119.24(12) . . ?
C009 N006 C00I 120.98(12) . . ?
C00B N006 C00I 115.05(12) . . ?
O002 C007 O003 126.08(14) . . ?
O002 C007 C00B 124.96(13) . . ?
O003 C007 C00B 108.95(13) . . ?
C00H C008 C00I 119.29(14) . . ?
C00J C008 C00H 119.33(15) . . ?
C00J C008 C00I 121.30(14) . . ?
C00D C009 N006 120.74(13) . . ?
C00D C009 C00F 117.76(13) . . ?
C00F C009 N006 121.49(13) . . ?
O004 C00A C00E 125.18(14) . . ?
O004 C00A C00G 115.73(14) . . ?
C00G C00A C00E 119.09(14) . . ?
S01 C00B H00B 109.4 . . ?
N006 C00B S01 106.57(10) . . ?
N006 C00B C007 114.29(13) . . ?
N006 C00B H00B 109.4 . . ?
C007 C00B S01 107.63(10) . . ?
C007 C00B H00B 109.4 . . ?
S01 C00C H00A 110.7 . . ?
S01 C00C H00C 110.7 . . ?
H00A C00C H00C 108.8 . . ?
C00I C00C S01 105.06(10) . . ?
C00I C00C H00A 110.7 . . ?
C00I C00C H00C 110.7 . . ?
C009 C00D H00D 119.3 . . ?
C00E C00D C009 121.41(14) . . ?
C00E C00D H00D 119.3 . . ?
C00A C00E C00D 120.05(14) . . ?
C00A C00E H00E 120.0 . . ?
C00D C00E H00E 120.0 . . ?
C009 C00F H00F 119.6 . . ?
C00G C00F C009 120.85(14) . . ?
C00G C00F H00F 119.6 . . ?
C00A C00G H00G 119.6 . . ?
C00F C00G C00A 120.84(14) . . ?
C00F C00G H00G 119.6 . . ?
C008 C00H H00H 119.8 . . ?
C00O C00H C008 120.31(16) . . ?
C00O C00H H00H 119.8 . . ?
N006 C00I C008 113.71(12) . . ?
N006 C00I C00C 104.50(12) . . ?
N006 C00I H00I 109.4 . . ?
C008 C00I C00C 110.33(12) . . ?
C008 C00I H00I 109.4 . . ?
C00C C00I H00I 109.4 . . ?
C008 C00J H00J 120.1 . . ?
C00L C00J C008 119.73(15) . . ?
C00L C00J H00J 120.1 . . ?
O003 C00K H00K 109.6 . . ?
O003 C00K H00L 109.6 . . ?
O003 C00K C00N 110.12(13) . . ?
H00K C00K H00L 108.2 . . ?
C00N C00K H00K 109.6 . . ?
C00N C00K H00L 109.6 . . ?
C00J C00L H00M 119.5 . . ?
C00M C00L C00J 120.95(16) . . ?
C00M C00L H00M 119.5 . . ?
C00L C00M H00N 120.3 . . ?
C00O C00M C00L 119.49(16) . . ?
C00O C00M H00N 120.3 . . ?
C00K C00N H00O 109.5 . . ?
C00K C00N H00P 109.5 . . ?
C00K C00N H00Q 109.5 . . ?
H00O C00N H00P 109.5 . . ?
H00O C00N H00Q 109.5 . . ?
H00P C00N H00Q 109.5 . . ?
C00H C00O H00R 119.9 . . ?
C00M C00O C00H 120.18(16) . . ?
C00M C00O H00R 119.9 . . ?
O004 C00P H00S 109.5 . . ?
O004 C00P H00T 109.5 . . ?
O004 C00P H00U 109.5 . . ?
H00S C00P H00T 109.5 . . ?
H00S C00P H00U 109.5 . . ?
H00T C00P H00U 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
S01 C00C C00I N006 -43.44(13) . . . . ?
S01 C00C C00I C008 -166.04(10) . . . . ?
O002 C007 C00B S01 -106.50(15) . . . . ?
O002 C007 C00B N006 11.7(2) . . . . ?
O003 C007 C00B S01 72.16(13) . . . . ?
O003 C007 C00B N006 -169.69(12) . . . . ?
O004 C00A C00E C00D -179.93(15) . . . . ?
O004 C00A C00G C00F 179.52(14) . . . . ?
O005 S01 C00B N006 73.86(11) . . . . ?
O005 S01 C00B C007 -163.12(10) . . . . ?
O005 S01 C00C C00I -63.23(11) . . . . ?
N006 C009 C00D C00E 179.74(14) . . . . ?
N006 C009 C00F C00G 179.79(14) . . . . ?
C007 O003 C00K C00N 90.28(17) . . . . ?
C008 C00H C00O C00M 0.0(2) . . . . ?
C008 C00J C00L C00M -0.1(3) . . . . ?
C009 N006 C00B S01 -143.82(11) . . . . ?
C009 N006 C00B C007 97.43(16) . . . . ?
C009 N006 C00I C008 -64.55(18) . . . . ?
C009 N006 C00I C00C 175.08(13) . . . . ?
C009 C00D C00E C00A 0.8(2) . . . . ?
C009 C00F C00G C00A 0.1(2) . . . . ?
C00B S01 C00C C00I 43.51(10) . . . . ?
C00B N006 C009 C00D -30.4(2) . . . . ?
C00B N006 C009 C00F 149.97(15) . . . . ?
C00B N006 C00I C008 139.99(13) . . . . ?
C00B N006 C00I C00C 19.63(16) . . . . ?
C00C S01 C00B N006 -32.22(11) . . . . ?
C00C S01 C00B C007 90.80(11) . . . . ?
C00D C009 C00F C00G 0.2(2) . . . . ?
C00E C00A C00G C00F 0.0(2) . . . . ?
C00F C009 C00D C00E -0.7(2) . . . . ?
C00G C00A C00E C00D -0.5(2) . . . . ?
C00H C008 C00I N006 146.10(14) . . . . ?
C00H C008 C00I C00C -96.88(16) . . . . ?
C00H C008 C00J C00L 0.8(2) . . . . ?
C00I N006 C009 C00D 175.10(14) . . . . ?
C00I N006 C009 C00F -4.5(2) . . . . ?
C00I N006 C00B S01 12.09(15) . . . . ?
C00I N006 C00B C007 -106.66(14) . . . . ?
C00I C008 C00H C00O 176.09(14) . . . . ?
C00I C008 C00J C00L -175.99(15) . . . . ?
C00J C008 C00H C00O -0.8(2) . . . . ?
C00J C008 C00I N006 -37.08(19) . . . . ?
C00J C008 C00I C00C 79.94(17) . . . . ?
C00J C00L C00M C00O -0.7(3) . . . . ?
C00K O003 C007 O002 5.5(2) . . . . ?
C00K O003 C007 C00B -173.14(12) . . . . ?
C00L C00M C00O C00H 0.8(3) . . . . ?
C00P O004 C00A C00E -11.6(2) . . . . ?
C00P O004 C00A C00G 168.99(14) . . . . ?

_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 2.575
_oxdiff_exptl_absorpt_empirical_full_min 0.474
