# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2512096'
loop_
_audit_author_name
_audit_author_address
'Xiao Lu'
;Dalian University of Technology
China
;
_audit_update_record             
;
2025-11-30 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 1-((N-((Sa , S)-1-(benzyloxy)allyl)-4-methylphenyl)sulfonamido)-1H-indole-2-carboxylate'
_chemical_formula_moiety         'C36 H40 N2 O5 S'
_chemical_formula_sum            'C36 H40 N2 O5 S'
_chemical_formula_weight         612.76
_chemical_absolute_configuration unk
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.589(3)
_cell_length_b                   14.436(4)
_cell_length_c                   21.145(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3232.5(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.6731
_exptl_absorpt_correction_T_min  0.5914
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1666 before and 0.1356 after correction.
The Ratio of minimum to maximum transmission is 0.8786.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64551
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.662
_diffrn_reflns_theta_min         2.151
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5931
_reflns_number_total             6788
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.190
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 2377 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.042
_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)+(0.0455P)²+0.7479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1015
_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(H00A), C00L(H00L), C00T(H00T)
2.b Secondary CH2 refined with riding coordinates:
 C00J(H00B,H00D), C00N(H00E,H00F), C00Q(H00H,H00I), C00Y(H00R,H00S)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00K(H00K), C00M(H00M), C00O(H00O), C00P(H00P),
 C00U(H00U), C00V(H00V), C00X(H00X), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015), C018(H018)
2.d Idealised Me refined as rotating group:
 C00W(H00J,H00N,H00Q), C00Z(H00W,H00Y,H), C010(H01A,H01B,H01C), C017(H01F,H01G,
 H01H)
;
_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
S001 S 0.48062(6) 0.36744(5) 0.47264(3) 0.02282(16) Uani 1 1 d . . . . .
O002 O 0.73682(17) 0.36395(13) 0.37896(9) 0.0248(4) Uani 1 1 d . . . . .
O003 O 0.24045(19) 0.61307(13) 0.37116(10) 0.0286(5) Uani 1 1 d . . . . .
O004 O 0.5748(2) 0.38367(14) 0.51974(9) 0.0296(5) Uani 1 1 d . . . . .
O005 O 0.4255(2) 0.60193(14) 0.42331(10) 0.0305(5) Uani 1 1 d . . . . .
O006 O 0.35366(19) 0.39971(14) 0.47997(10) 0.0299(5) Uani 1 1 d . . . . .
N007 N 0.4580(2) 0.42184(15) 0.35604(11) 0.0222(5) Uani 1 1 d . . . . .
N008 N 0.5369(2) 0.41890(15) 0.40785(10) 0.0207(5) Uani 1 1 d . . . . .
C009 C 0.3510(3) 0.57303(18) 0.38517(14) 0.0239(6) Uani 1 1 d . . . . .
C00A C 0.6703(3) 0.44303(18) 0.40054(14) 0.0224(6) Uani 1 1 d . . . . .
H00A H 0.704909 0.462009 0.442593 0.027 Uiso 1 1 calc R U . . .
C00B C 0.9308(3) 0.2831(2) 0.36476(13) 0.0251(6) Uani 1 1 d . . . . .
C00C C 0.3077(3) 0.4717(2) 0.28934(14) 0.0277(7) Uani 1 1 d . . . . .
H00C H 0.241685 0.507173 0.270938 0.033 Uiso 1 1 calc R U . . .
C00D C 0.4741(3) 0.24835(19) 0.45558(13) 0.0227(6) Uani 1 1 d . . . . .
C00E C 0.3611(3) 0.38859(19) 0.26391(14) 0.0272(6) Uani 1 1 d . . . . .
C00F C 0.4547(3) 0.35825(18) 0.30634(13) 0.0229(6) Uani 1 1 d . . . . .
C00G C 0.5264(3) 0.27823(19) 0.29603(14) 0.0294(7) Uani 1 1 d . . . . .
H00G H 0.587880 0.257664 0.325593 0.035 Uiso 1 1 calc R U . . .
C00H C 0.4695(3) 0.0625(2) 0.42139(14) 0.0278(6) Uani 1 1 d . . . . .
C00I C 0.0510(3) 0.8083(2) 0.42822(14) 0.0248(6) Uani 1 1 d . . . . .
C00J C 0.8695(3) 0.3683(2) 0.39214(15) 0.0289(6) Uani 1 1 d . . . . .
H00B H 0.883822 0.370836 0.438377 0.035 Uiso 1 1 calc R U . . .
H00D H 0.906442 0.424691 0.372890 0.035 Uiso 1 1 calc R U . . .
C00K C 0.3646(3) 0.2104(2) 0.42968(14) 0.0268(6) Uani 1 1 d . . . . .
H00K H 0.291708 0.247729 0.423581 0.032 Uiso 1 1 calc R U . . .
C00L C 0.2111(3) 0.6974(2) 0.40621(14) 0.0256(6) Uani 1 1 d . . . . .
H00L H 0.287565 0.737763 0.409441 0.031 Uiso 1 1 calc R U . . .
C00M C 0.3632(3) 0.1176(2) 0.41295(14) 0.0294(7) Uani 1 1 d . . . . .
H00M H 0.288740 0.091381 0.395487 0.035 Uiso 1 1 calc R U . . .
C00N C -0.0050(3) 0.6796(2) 0.36107(14) 0.0293(7) Uani 1 1 d . . . . .
H00E H 0.026797 0.621718 0.341696 0.035 Uiso 1 1 calc R U . . .
H00F H -0.070975 0.706380 0.333364 0.035 Uiso 1 1 calc R U . . .
C00O C 0.5799(3) 0.19359(19) 0.46619(14) 0.0259(6) Uani 1 1 d . . . . .
H00O H 0.653376 0.219309 0.485068 0.031 Uiso 1 1 calc R U . . .
C00P C 0.5770(3) 0.1008(2) 0.44887(14) 0.0295(7) Uani 1 1 d . . . . .
H00P H 0.649165 0.063088 0.455846 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.1572(3) 0.6771(2) 0.47257(15) 0.0298(7) Uani 1 1 d . . . . .
H00H H 0.150531 0.609579 0.480142 0.036 Uiso 1 1 calc R U . . .
H00I H 0.210431 0.705072 0.505977 0.036 Uiso 1 1 calc R U . . .
C00R C 0.3683(3) 0.49092(18) 0.34451(13) 0.0219(6) Uani 1 1 d . . . . .
C00S C 0.1033(3) 0.74917(19) 0.37173(14) 0.0246(6) Uani 1 1 d . . . . .
C00T C 0.0263(3) 0.72246(19) 0.47048(14) 0.0262(6) Uani 1 1 d . . . . .
H00T H -0.010402 0.736954 0.512906 0.031 Uiso 1 1 calc R U . . .
C00U C 0.8670(3) 0.1992(2) 0.36321(14) 0.0280(6) Uani 1 1 d . . . . .
H00U H 0.783562 0.195338 0.379524 0.034 Uiso 1 1 calc R U . . .
C00V C 1.0528(3) 0.2878(2) 0.34064(14) 0.0314(7) Uani 1 1 d . . . . .
H00V H 1.097395 0.344838 0.341338 0.038 Uiso 1 1 calc R U . . .
C00W C 0.1448(3) 0.8778(2) 0.45665(15) 0.0314(7) Uani 1 1 d . . . . .
H00J H 0.225900 0.846911 0.464068 0.047 Uiso 1 1 calc R U . . .
H00N H 0.111581 0.901286 0.496812 0.047 Uiso 1 1 calc R U . . .
H00Q H 0.156899 0.929459 0.427221 0.047 Uiso 1 1 calc R U . . .
C00X C 0.6792(3) 0.5237(2) 0.35571(16) 0.0312(7) Uani 1 1 d . . . . .
H00X H 0.656144 0.583187 0.371063 0.037 Uiso 1 1 calc R U . . .
C00Y C -0.0575(3) 0.6612(2) 0.42839(15) 0.0335(7) Uani 1 1 d . . . . .
H00R H -0.147320 0.679669 0.431586 0.040 Uiso 1 1 calc R U . . .
H00S H -0.049275 0.595058 0.439977 0.040 Uiso 1 1 calc R U . . .
C00Z C -0.0681(3) 0.8632(2) 0.41139(15) 0.0332(7) Uani 1 1 d . . . . .
H00W H -0.048582 0.907637 0.377732 0.050 Uiso 1 1 calc R U . . .
H00Y H -0.098079 0.896628 0.448845 0.050 Uiso 1 1 calc R U . . .
H H -0.133948 0.820538 0.396819 0.050 Uiso 1 1 calc R U . . .
C010 C 0.4700(3) -0.0375(2) 0.39948(18) 0.0417(8) Uani 1 1 d . . . . .
H01A H 0.408980 -0.073124 0.424442 0.063 Uiso 1 1 calc R U . . .
H01B H 0.554558 -0.063715 0.405166 0.063 Uiso 1 1 calc R U . . .
H01C H 0.446635 -0.040238 0.354668 0.063 Uiso 1 1 calc R U . . .
C011 C 0.4117(4) 0.2602(2) 0.19672(16) 0.0375(8) Uani 1 1 d . . . . .
H011 H 0.398938 0.225937 0.158916 0.045 Uiso 1 1 calc R U . . .
C012 C 0.5028(3) 0.2306(2) 0.24027(15) 0.0361(8) Uani 1 1 d . . . . .
H012 H 0.549954 0.176103 0.231354 0.043 Uiso 1 1 calc R U . . .
C013 C 1.1096(3) 0.2093(2) 0.31552(15) 0.0357(8) Uani 1 1 d . . . . .
H013 H 1.193140 0.212786 0.299308 0.043 Uiso 1 1 calc R U . . .
C014 C 0.9240(3) 0.1209(2) 0.33802(15) 0.0340(7) Uani 1 1 d . . . . .
H014 H 0.879623 0.063689 0.337312 0.041 Uiso 1 1 calc R U . . .
C015 C 0.3410(3) 0.3378(2) 0.20775(16) 0.0362(8) Uani 1 1 d . . . . .
H015 H 0.279091 0.357227 0.178044 0.043 Uiso 1 1 calc R U . . .
C016 C 0.7170(4) 0.5171(3) 0.29662(19) 0.0453(9) Uani 1 1 d . . . . .
C017 C 0.1466(3) 0.8001(2) 0.31292(15) 0.0364(8) Uani 1 1 d . . . . .
H01F H 0.074807 0.832609 0.293939 0.055 Uiso 1 1 calc R U . . .
H01G H 0.180964 0.755518 0.282470 0.055 Uiso 1 1 calc R U . . .
H01H H 0.212178 0.844986 0.324333 0.055 Uiso 1 1 calc R U . . .
C018 C 1.0451(3) 0.1259(2) 0.31398(15) 0.0363(8) Uani 1 1 d . . . . .
H018 H 1.083909 0.072398 0.296481 0.044 Uiso 1 1 calc R U . . .
H01D H 0.719(4) 0.576(3) 0.2690(19) 0.055(11) Uiso 1 1 d . . . . .
H01E H 0.750(4) 0.459(3) 0.282(2) 0.062(13) 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
S001 O004 1.429(2) . ?
S001 O006 1.431(2) . ?
S001 N008 1.668(2) . ?
S001 C00D 1.758(3) . ?
O002 C00A 1.417(3) . ?
O002 C00J 1.434(3) . ?
O003 C009 1.339(3) . ?
O003 C00L 1.459(3) . ?
O005 C009 1.203(3) . ?
N007 N008 1.378(3) . ?
N007 C00F 1.396(3) . ?
N007 C00R 1.399(3) . ?
N008 C00A 1.464(3) . ?
C009 C00R 1.476(4) . ?
C00A H00A 1.0000 . ?
C00A C00X 1.505(4) . ?
C00B C00J 1.507(4) . ?
C00B C00U 1.387(4) . ?
C00B C00V 1.390(4) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.431(4) . ?
C00C C00R 1.360(4) . ?
C00D C00K 1.395(4) . ?
C00D C00O 1.390(4) . ?
C00E C00F 1.407(4) . ?
C00E C015 1.412(4) . ?
C00F C00G 1.399(4) . ?
C00G H00G 0.9500 . ?
C00G C012 1.388(4) . ?
C00H C00M 1.390(4) . ?
C00H C00P 1.393(4) . ?
C00H C010 1.516(4) . ?
C00I C00S 1.569(4) . ?
C00I C00T 1.550(4) . ?
C00I C00W 1.534(4) . ?
C00I C00Z 1.531(4) . ?
C00J H00B 0.9900 . ?
C00J H00D 0.9900 . ?
C00K H00K 0.9500 . ?
C00K C00M 1.385(4) . ?
C00L H00L 1.0000 . ?
C00L C00Q 1.543(4) . ?
C00L C00S 1.547(4) . ?
C00M H00M 0.9500 . ?
C00N H00E 0.9900 . ?
C00N H00F 0.9900 . ?
C00N C00S 1.541(4) . ?
C00N C00Y 1.551(4) . ?
C00O H00O 0.9500 . ?
C00O C00P 1.389(4) . ?
C00P H00P 0.9500 . ?
C00Q H00H 0.9900 . ?
C00Q H00I 0.9900 . ?
C00Q C00T 1.533(4) . ?
C00S C017 1.516(4) . ?
C00T H00T 1.0000 . ?
C00T C00Y 1.537(4) . ?
C00U H00U 0.9500 . ?
C00U C014 1.388(4) . ?
C00V H00V 0.9500 . ?
C00V C013 1.389(5) . ?
C00W H00J 0.9800 . ?
C00W H00N 0.9800 . ?
C00W H00Q 0.9800 . ?
C00X H00X 0.9500 . ?
C00X C016 1.315(5) . ?
C00Y H00R 0.9900 . ?
C00Y H00S 0.9900 . ?
C00Z H00W 0.9800 . ?
C00Z H00Y 0.9800 . ?
C00Z H 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H011 0.9500 . ?
C011 C012 1.401(5) . ?
C011 C015 1.368(5) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C018 1.384(5) . ?
C014 H014 0.9500 . ?
C014 C018 1.381(5) . ?
C015 H015 0.9500 . ?
C016 H01D 1.03(4) . ?
C016 H01E 0.96(4) . ?
C017 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C018 H018 0.9500 . ?

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
O004 S001 O006 121.79(13) . . ?
O004 S001 N008 104.49(12) . . ?
O004 S001 C00D 109.32(13) . . ?
O006 S001 N008 106.22(12) . . ?
O006 S001 C00D 107.68(14) . . ?
N008 S001 C00D 106.31(12) . . ?
C00A O002 C00J 112.9(2) . . ?
C009 O003 C00L 115.7(2) . . ?
N008 N007 C00F 126.4(2) . . ?
N008 N007 C00R 124.9(2) . . ?
C00F N007 C00R 108.7(2) . . ?
N007 N008 S001 116.75(18) . . ?
N007 N008 C00A 119.6(2) . . ?
C00A N008 S001 122.50(19) . . ?
O003 C009 C00R 109.1(2) . . ?
O005 C009 O003 124.9(3) . . ?
O005 C009 C00R 126.0(3) . . ?
O002 C00A N008 108.8(2) . . ?
O002 C00A H00A 109.0 . . ?
O002 C00A C00X 112.9(2) . . ?
N008 C00A H00A 109.0 . . ?
N008 C00A C00X 108.1(2) . . ?
C00X C00A H00A 109.0 . . ?
C00U C00B C00J 120.8(3) . . ?
C00U C00B C00V 119.1(3) . . ?
C00V C00B C00J 120.1(3) . . ?
C00E C00C H00C 126.1 . . ?
C00R C00C H00C 126.1 . . ?
C00R C00C C00E 107.9(3) . . ?
C00K C00D S001 119.8(2) . . ?
C00O C00D S001 119.4(2) . . ?
C00O C00D C00K 120.7(3) . . ?
C00F C00E C00C 107.4(2) . . ?
C00F C00E C015 118.7(3) . . ?
C015 C00E C00C 133.8(3) . . ?
N007 C00F C00E 107.0(2) . . ?
N007 C00F C00G 130.3(3) . . ?
C00G C00F C00E 122.7(3) . . ?
C00F C00G H00G 121.8 . . ?
C012 C00G C00F 116.4(3) . . ?
C012 C00G H00G 121.8 . . ?
C00M C00H C00P 119.2(3) . . ?
C00M C00H C010 120.6(3) . . ?
C00P C00H C010 120.2(3) . . ?
C00T C00I C00S 93.6(2) . . ?
C00W C00I C00S 115.2(2) . . ?
C00W C00I C00T 113.9(2) . . ?
C00Z C00I C00S 113.3(2) . . ?
C00Z C00I C00T 114.2(2) . . ?
C00Z C00I C00W 106.6(2) . . ?
O002 C00J C00B 108.1(2) . . ?
O002 C00J H00B 110.1 . . ?
O002 C00J H00D 110.1 . . ?
C00B C00J H00B 110.1 . . ?
C00B C00J H00D 110.1 . . ?
H00B C00J H00D 108.4 . . ?
C00D C00K H00K 120.4 . . ?
C00M C00K C00D 119.2(3) . . ?
C00M C00K H00K 120.4 . . ?
O003 C00L H00L 110.4 . . ?
O003 C00L C00Q 112.5(2) . . ?
O003 C00L C00S 108.7(2) . . ?
C00Q C00L H00L 110.4 . . ?
C00Q C00L C00S 104.3(2) . . ?
C00S C00L H00L 110.4 . . ?
C00H C00M H00M 119.6 . . ?
C00K C00M C00H 120.8(3) . . ?
C00K C00M H00M 119.6 . . ?
H00E C00N H00F 109.0 . . ?
C00S C00N H00E 110.9 . . ?
C00S C00N H00F 110.9 . . ?
C00S C00N C00Y 104.1(2) . . ?
C00Y C00N H00E 110.9 . . ?
C00Y C00N H00F 110.9 . . ?
C00D C00O H00O 120.4 . . ?
C00P C00O C00D 119.2(3) . . ?
C00P C00O H00O 120.4 . . ?
C00H C00P H00P 119.6 . . ?
C00O C00P C00H 120.7(3) . . ?
C00O C00P H00P 119.6 . . ?
C00L C00Q H00H 111.1 . . ?
C00L C00Q H00I 111.1 . . ?
H00H C00Q H00I 109.1 . . ?
C00T C00Q C00L 103.1(2) . . ?
C00T C00Q H00H 111.1 . . ?
C00T C00Q H00I 111.1 . . ?
N007 C00R C009 123.7(2) . . ?
C00C C00R N007 108.9(2) . . ?
C00C C00R C009 127.2(3) . . ?
C00L C00S C00I 99.5(2) . . ?
C00N C00S C00I 101.7(2) . . ?
C00N C00S C00L 107.7(2) . . ?
C017 C00S C00I 117.9(2) . . ?
C017 C00S C00L 113.4(3) . . ?
C017 C00S C00N 114.9(3) . . ?
C00I C00T H00T 114.5 . . ?
C00Q C00T C00I 101.9(2) . . ?
C00Q C00T H00T 114.5 . . ?
C00Q C00T C00Y 107.0(2) . . ?
C00Y C00T C00I 102.9(2) . . ?
C00Y C00T H00T 114.5 . . ?
C00B C00U H00U 119.7 . . ?
C00B C00U C014 120.5(3) . . ?
C014 C00U H00U 119.7 . . ?
C00B C00V H00V 119.9 . . ?
C013 C00V C00B 120.2(3) . . ?
C013 C00V H00V 119.9 . . ?
C00I C00W H00J 109.5 . . ?
C00I C00W H00N 109.5 . . ?
C00I C00W H00Q 109.5 . . ?
H00J C00W H00N 109.5 . . ?
H00J C00W H00Q 109.5 . . ?
H00N C00W H00Q 109.5 . . ?
C00A C00X H00X 117.9 . . ?
C016 C00X C00A 124.2(3) . . ?
C016 C00X H00X 117.9 . . ?
C00N C00Y H00R 111.2 . . ?
C00N C00Y H00S 111.2 . . ?
C00T C00Y C00N 103.1(2) . . ?
C00T C00Y H00R 111.2 . . ?
C00T C00Y H00S 111.2 . . ?
H00R C00Y H00S 109.1 . . ?
C00I C00Z H00W 109.5 . . ?
C00I C00Z H00Y 109.5 . . ?
C00I C00Z H 109.5 . . ?
H00W C00Z H00Y 109.5 . . ?
H00W C00Z H 109.5 . . ?
H00Y C00Z H 109.5 . . ?
C00H C010 H01A 109.5 . . ?
C00H C010 H01B 109.5 . . ?
C00H C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C012 C011 H011 119.5 . . ?
C015 C011 H011 119.5 . . ?
C015 C011 C012 121.0(3) . . ?
C00G C012 C011 122.1(3) . . ?
C00G C012 H012 119.0 . . ?
C011 C012 H012 119.0 . . ?
C00V C013 H013 119.8 . . ?
C018 C013 C00V 120.3(3) . . ?
C018 C013 H013 119.8 . . ?
C00U C014 H014 119.9 . . ?
C018 C014 C00U 120.1(3) . . ?
C018 C014 H014 119.9 . . ?
C00E C015 H015 120.5 . . ?
C011 C015 C00E 119.1(3) . . ?
C011 C015 H015 120.5 . . ?
C00X C016 H01D 119(2) . . ?
C00X C016 H01E 119(3) . . ?
H01D C016 H01E 122(3) . . ?
C00S C017 H01F 109.5 . . ?
C00S C017 H01G 109.5 . . ?
C00S C017 H01H 109.5 . . ?
H01F C017 H01G 109.5 . . ?
H01F C017 H01H 109.5 . . ?
H01G C017 H01H 109.5 . . ?
C013 C018 H018 120.2 . . ?
C014 C018 C013 119.7(3) . . ?
C014 C018 H018 120.2 . . ?

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 N008 C00A O002 83.5(3) . . . . ?
S001 N008 C00A C00X -153.5(2) . . . . ?
S001 C00D C00K C00M 176.2(2) . . . . ?
S001 C00D C00O C00P -175.9(2) . . . . ?
O002 C00A C00X C016 15.6(5) . . . . ?
O003 C009 C00R N007 -164.9(3) . . . . ?
O003 C009 C00R C00C 19.0(4) . . . . ?
O003 C00L C00Q C00T -119.8(2) . . . . ?
O003 C00L C00S C00I 157.5(2) . . . . ?
O003 C00L C00S C00N 51.9(3) . . . . ?
O003 C00L C00S C017 -76.4(3) . . . . ?
O004 S001 N008 N007 -173.72(18) . . . . ?
O004 S001 N008 C00A 18.6(2) . . . . ?
O004 S001 C00D C00K 157.1(2) . . . . ?
O004 S001 C00D C00O -25.0(3) . . . . ?
O005 C009 C00R N007 17.5(5) . . . . ?
O005 C009 C00R C00C -158.6(3) . . . . ?
O006 S001 N008 N007 -43.8(2) . . . . ?
O006 S001 N008 C00A 148.5(2) . . . . ?
O006 S001 C00D C00K 22.8(3) . . . . ?
O006 S001 C00D C00O -159.2(2) . . . . ?
N007 N008 C00A O002 -83.8(3) . . . . ?
N007 N008 C00A C00X 39.2(3) . . . . ?
N007 C00F C00G C012 -178.1(3) . . . . ?
N008 S001 C00D C00K -90.7(2) . . . . ?
N008 S001 C00D C00O 87.3(2) . . . . ?
N008 N007 C00F C00E -179.6(2) . . . . ?
N008 N007 C00F C00G 0.2(5) . . . . ?
N008 N007 C00R C009 3.3(4) . . . . ?
N008 N007 C00R C00C -180.0(3) . . . . ?
N008 C00A C00X C016 -104.9(4) . . . . ?
C009 O003 C00L C00Q -81.3(3) . . . . ?
C009 O003 C00L C00S 163.7(2) . . . . ?
C00A O002 C00J C00B -177.6(2) . . . . ?
C00B C00U C014 C018 -0.2(5) . . . . ?
C00B C00V C013 C018 0.3(5) . . . . ?
C00C C00E C00F N007 -0.2(3) . . . . ?
C00C C00E C00F C00G 180.0(3) . . . . ?
C00C C00E C015 C011 178.4(3) . . . . ?
C00D S001 N008 N007 70.7(2) . . . . ?
C00D S001 N008 C00A -97.0(2) . . . . ?
C00D C00K C00M C00H -0.3(4) . . . . ?
C00D C00O C00P C00H -0.2(4) . . . . ?
C00E C00C C00R N007 -0.9(3) . . . . ?
C00E C00C C00R C009 175.7(3) . . . . ?
C00E C00F C00G C012 1.6(4) . . . . ?
C00F N007 N008 S001 -94.0(3) . . . . ?
C00F N007 N008 C00A 74.1(3) . . . . ?
C00F N007 C00R C009 -175.9(3) . . . . ?
C00F N007 C00R C00C 0.8(3) . . . . ?
C00F C00E C015 C011 0.8(5) . . . . ?
C00F C00G C012 C011 -0.4(5) . . . . ?
C00I C00T C00Y C00N 35.1(3) . . . . ?
C00J O002 C00A N008 -158.4(2) . . . . ?
C00J O002 C00A C00X 81.5(3) . . . . ?
C00J C00B C00U C014 -179.9(3) . . . . ?
C00J C00B C00V C013 179.9(3) . . . . ?
C00K C00D C00O C00P 2.0(4) . . . . ?
C00L O003 C009 O005 -0.6(4) . . . . ?
C00L O003 C009 C00R -178.2(2) . . . . ?
C00L C00Q C00T C00I -34.5(3) . . . . ?
C00L C00Q C00T C00Y 73.1(3) . . . . ?
C00M C00H C00P C00O -1.7(4) . . . . ?
C00O C00D C00K C00M -1.7(4) . . . . ?
C00P C00H C00M C00K 2.0(5) . . . . ?
C00Q C00L C00S C00I 37.3(3) . . . . ?
C00Q C00L C00S C00N -68.3(3) . . . . ?
C00Q C00L C00S C017 163.4(2) . . . . ?
C00Q C00T C00Y C00N -71.8(3) . . . . ?
C00R N007 N008 S001 86.9(3) . . . . ?
C00R N007 N008 C00A -105.0(3) . . . . ?
C00R N007 C00F C00E -0.3(3) . . . . ?
C00R N007 C00F C00G 179.4(3) . . . . ?
C00R C00C C00E C00F 0.7(3) . . . . ?
C00R C00C C00E C015 -177.1(3) . . . . ?
C00S C00I C00T C00Q 56.2(2) . . . . ?
C00S C00I C00T C00Y -54.6(3) . . . . ?
C00S C00L C00Q C00T -2.2(3) . . . . ?
C00S C00N C00Y C00T 0.1(3) . . . . ?
C00T C00I C00S C00L -56.4(2) . . . . ?
C00T C00I C00S C00N 54.0(2) . . . . ?
C00T C00I C00S C017 -179.4(3) . . . . ?
C00U C00B C00J O002 -33.6(4) . . . . ?
C00U C00B C00V C013 -0.2(4) . . . . ?
C00U C014 C018 C013 0.4(5) . . . . ?
C00V C00B C00J O002 146.4(3) . . . . ?
C00V C00B C00U C014 0.1(4) . . . . ?
C00V C013 C018 C014 -0.5(5) . . . . ?
C00W C00I C00S C00L 62.1(3) . . . . ?
C00W C00I C00S C00N 172.6(2) . . . . ?
C00W C00I C00S C017 -60.8(4) . . . . ?
C00W C00I C00T C00Q -63.3(3) . . . . ?
C00W C00I C00T C00Y -174.2(2) . . . . ?
C00Y C00N C00S C00I -34.6(3) . . . . ?
C00Y C00N C00S C00L 69.4(3) . . . . ?
C00Y C00N C00S C017 -163.2(3) . . . . ?
C00Z C00I C00S C00L -174.7(2) . . . . ?
C00Z C00I C00S C00N -64.3(3) . . . . ?
C00Z C00I C00S C017 62.3(4) . . . . ?
C00Z C00I C00T C00Q 173.8(2) . . . . ?
C00Z C00I C00T C00Y 63.0(3) . . . . ?
C010 C00H C00M C00K -176.4(3) . . . . ?
C010 C00H C00P C00O 176.7(3) . . . . ?
C012 C011 C015 C00E 0.3(5) . . . . ?
C015 C00E C00F N007 177.9(3) . . . . ?
C015 C00E C00F C00G -1.8(4) . . . . ?
C015 C011 C012 C00G -0.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
