# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_pr01a_100k_1
_database_code_depnum_ccdc_archive 'CCDC 2455342'
loop_
_audit_author_name
_audit_author_address
'Gediminas Kreiza'
;Vilnius University
Lithuania
;
_audit_update_record             
;
2025-05-30 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 Br N3 O, 0.5[C6H5Cl]'
_chemical_formula_sum            'C35 H32.50 Br Cl0.50 N3 O'
_chemical_formula_weight         608.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Br'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.0517(6)
_cell_length_b                   7.42350(10)
_cell_length_c                   18.4826(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.0880(10)
_cell_angle_gamma                90
_cell_volume                     5737.19(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10863
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.8640
_cell_measurement_theta_min      4.2620
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.530
_exptl_absorpt_coefficient_mu    2.637
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0539
1 0 -1 0.0229
1 2 0 0.1213
2 -1 -2 0.0907
-2 -2 1 0.1554
-1 0 0 0.0136
1 0 0 0.0108

_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.024
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9989 0.0003 0.9998 0.0138 0.0734 -0.0463
0.9989 -0.0003 -0.9998 -0.0138 -0.0734 0.0463
0.9945 1.9998 0.0018 0.0415 0.2056 0.3600
2.0004 -1.0005 -2.0005 -0.0662 -0.2505 -0.0831
-1.9933 -1.9995 0.9980 -0.0277 -0.1322 -0.4063
-0.9997 0.0001 -0.0000 0.0357 0.0017 -0.0088
0.9997 -0.0001 0.0000 -0.0357 -0.0017 0.0088

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15346
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.156
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -75.00   0.50    7.92    --  -48.83-125.00 120.00   70
  2  ω    -16.00  24.00   0.50    7.92    --  -48.83  19.00  30.00   80
  3  ω    -61.00  19.00   0.50    7.92    --  -48.83  77.00 120.00  160
  4  ω    -10.00  23.00   0.50    7.92    --  -48.83  19.00  60.00   66
  5  ω    -99.00 -73.00   0.50    7.92    --  -48.83-125.00 150.00   52
  6  ω     -9.00  18.00   0.50    7.92    --  -48.83  19.00-180.00   54
  7  ω    -12.00  15.00   0.50    7.92    --   48.83 -19.00-150.00   54
  8  ω    -66.00 -33.00   0.50   31.69    -- -105.10  57.00-120.00   66
  9  ω    -66.00 -33.00   0.50   31.69    -- -105.10  57.00  90.00   66
 10  ω    -67.00 -42.00   0.50   31.69    -- -105.10  57.00 120.00   50
 11  ω    -67.00 -33.00   0.50   31.69    -- -105.10  57.00 -60.00   68
 12  ω   -161.00 -98.00   0.50   31.69    -- -105.10 -42.00 173.00  126
 13  ω   -153.00-117.50   0.50   31.69    -- -105.10 -37.00  90.00   71
 14  ω     95.00 120.00   0.50   31.69    --  105.10  19.00 150.00   50
 15  ω     65.00 100.00   0.50   31.69    --  105.10 -99.00  30.00   70
 16  ω     37.00  63.00   0.50   31.69    --  105.10 -99.00  30.00   52
 17  ω    108.00 172.00   0.50   31.69    --  105.10  57.00-150.00  128
 18  ω     38.00  64.00   0.50   31.69    --  105.10 -57.00   0.00   52
 19  ω     33.00  58.00   0.50   31.69    --  105.10 -57.00 -30.00   50
 20  ω     94.00 173.00   0.50   31.69    --  105.10  19.00 -60.00  158
 21  ω    100.00 156.00   0.50   31.69    --  105.10  37.00  30.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0357232000
_diffrn_orient_matrix_UB_12      0.0385359000
_diffrn_orient_matrix_UB_13      -0.0218844000
_diffrn_orient_matrix_UB_21      -0.0017164000
_diffrn_orient_matrix_UB_22      0.1035917000
_diffrn_orient_matrix_UB_23      0.0716982000
_diffrn_orient_matrix_UB_31      0.0088372000
_diffrn_orient_matrix_UB_32      0.1756849000
_diffrn_orient_matrix_UB_33      -0.0374902000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5370
_reflns_number_total             5672
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.137
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00004(3)
_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   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.073
_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)+(0.0842P)²+33.3279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1636
_refine_special_details          SQUEEZE
_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 Secondary CH2 refined with riding coordinates:
 C00B(H00B,H00C), C00K(H00G,H00H), C00P(H00I,H00J), C00V(H00K,H00L), C00Y(H00N,
 H00P), C010(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00C(H00D), C00D(H00E), C00F(H00F), C00M(H00M),
 C00O(H00O), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00Z(H00Z)
2.c Idealised Me refined as rotating group:
 C011(H01C,H01D,H01E), C012(H01F,H01G,H01H)
;
_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
Br01 Br 0.49009(2) -0.36537(5) 0.59289(2) 0.02729(15) Uani 1 1 d . . . . .
O002 O 0.60924(5) 0.6373(3) 0.62117(12) 0.0208(5) Uani 1 1 d . . . . .
N004 N 0.58710(6) 0.3658(3) 0.58256(14) 0.0194(5) Uani 1 1 d . . . . .
N005 N 0.65631(8) 0.8123(4) 0.50301(18) 0.0314(7) Uani 1 1 d . . . . .
N006 N 0.69130(7) 0.3735(4) 0.21625(16) 0.0246(6) Uani 1 1 d . . . . .
C007 C 0.51447(7) -0.0091(5) 0.59606(17) 0.0223(6) Uani 1 1 d . . . . .
H007 H 0.496881 0.018242 0.622428 0.027 Uiso 1 1 calc R U . . .
C008 C 0.51854(8) -0.1818(5) 0.57017(17) 0.0221(6) Uani 1 1 d . . . . .
C009 C 0.58612(7) 0.2285(4) 0.53410(16) 0.0194(6) Uani 1 1 d . . . . .
C00A C 0.54363(7) -0.2234(4) 0.52949(16) 0.0210(6) Uani 1 1 d . . . . .
H00A H 0.545734 -0.341187 0.510451 0.025 Uiso 1 1 calc R U . . .
C00B C 0.58927(8) 0.6295(4) 0.68056(17) 0.0212(6) Uani 1 1 d . . . . .
H00B H 0.596611 0.532091 0.714948 0.025 Uiso 1 1 calc R U . . .
H00C H 0.566742 0.605877 0.661648 0.025 Uiso 1 1 calc R U . . .
C00C C 0.60521(7) 0.2253(4) 0.47730(16) 0.0205(6) Uani 1 1 d . . . . .
H00D H 0.604980 0.122751 0.446524 0.025 Uiso 1 1 calc R U . . .
C00D C 0.53641(8) 0.1235(4) 0.58300(17) 0.0201(6) Uani 1 1 d . . . . .
H00E H 0.533653 0.242278 0.600429 0.024 Uiso 1 1 calc R U . . .
C00E C 0.60650(7) 0.5009(4) 0.57320(16) 0.0198(6) Uani 1 1 d . . . . .
C00F C 0.56552(8) -0.0893(5) 0.51730(16) 0.0204(6) Uani 1 1 d . . . . .
H00F H 0.582811 -0.116560 0.489983 0.024 Uiso 1 1 calc R U . . .
C00G C 0.65958(7) 0.5073(5) 0.29302(17) 0.0216(6) Uani 1 1 d . . . . .
C00H C 0.62492(7) 0.5159(4) 0.51390(16) 0.0190(6) Uani 1 1 d . . . . .
C00I C 0.64317(8) 0.6778(5) 0.50743(17) 0.0227(6) Uani 1 1 d . . . . .
C00J C 0.62475(8) 0.3720(4) 0.46507(17) 0.0207(6) Uani 1 1 d . . . . .
C00K C 0.59220(8) 0.8097(5) 0.71808(17) 0.0216(6) Uani 1 1 d . . . . .
H00G H 0.585925 0.906308 0.682491 0.026 Uiso 1 1 calc R U . . .
H00H H 0.614729 0.830187 0.737813 0.026 Uiso 1 1 calc R U . . .
C00L C 0.66314(8) 0.6296(4) 0.23367(18) 0.0218(7) Uani 1 1 d . . . . .
C00M C 0.64296(7) 0.5162(4) 0.35410(17) 0.0211(6) Uani 1 1 d . . . . .
H00M H 0.631339 0.621854 0.363591 0.025 Uiso 1 1 calc R U . . .
C00N C 0.56254(7) 0.0850(4) 0.54452(16) 0.0193(6) Uani 1 1 d . . . . .
C00O C 0.67827(8) 0.2040(5) 0.32720(18) 0.0235(7) Uani 1 1 d . . . . .
H00O H 0.690486 0.099847 0.318830 0.028 Uiso 1 1 calc R U . . .
C00P C 0.57083(8) 0.8170(5) 0.77991(18) 0.0231(6) Uani 1 1 d . . . . .
H00I H 0.578104 0.724404 0.816529 0.028 Uiso 1 1 calc R U . . .
H00J H 0.548660 0.786774 0.760250 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.67733(8) 0.3515(5) 0.28002(18) 0.0218(6) Uani 1 1 d . . . . .
C00R C 0.69181(8) 0.6248(5) 0.12489(18) 0.0260(7) Uani 1 1 d . . . . .
H00R H 0.705665 0.567021 0.094747 0.031 Uiso 1 1 calc R U . . .
C00S C 0.66084(8) 0.2145(5) 0.38656(17) 0.0232(6) Uani 1 1 d . . . . .
H00S H 0.660617 0.114072 0.418334 0.028 Uiso 1 1 calc R U . . .
C00T C 0.65067(8) 0.7997(5) 0.21510(18) 0.0250(7) Uani 1 1 d . . . . .
H00T H 0.636879 0.858518 0.245074 0.030 Uiso 1 1 calc R U . . .
C00U C 0.67928(8) 0.7945(5) 0.10819(19) 0.0288(7) Uani 1 1 d . . . . .
H00U H 0.684783 0.853589 0.065668 0.035 Uiso 1 1 calc R U . . .
C00V C 0.57083(8) 1.0009(4) 0.81756(17) 0.0230(6) Uani 1 1 d . . . . .
H00K H 0.560022 0.988519 0.862352 0.028 Uiso 1 1 calc R U . . .
H00L H 0.593250 1.036768 0.832377 0.028 Uiso 1 1 calc R U . . .
C00W C 0.64340(7) 0.3702(4) 0.40114(17) 0.0201(6) Uani 1 1 d . . . . .
C00X C 0.68315(8) 0.5422(5) 0.18813(18) 0.0234(7) Uani 1 1 d . . . . .
C00Y C 0.71475(8) 0.2529(5) 0.18959(19) 0.0279(7) Uani 1 1 d . . . . .
H00N H 0.713282 0.261001 0.135871 0.033 Uiso 1 1 calc R U . . .
H00P H 0.709790 0.127334 0.202548 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.65882(9) 0.8814(5) 0.1519(2) 0.0292(8) Uani 1 1 d . . . . .
H00Z H 0.650442 0.996836 0.138366 0.035 Uiso 1 1 calc R U . . .
C010 C 0.55454(9) 1.1502(5) 0.77131(18) 0.0268(7) Uani 1 1 d . . . . .
H01A H 0.533347 1.107319 0.749676 0.032 Uiso 1 1 calc R U . . .
H01B H 0.567468 1.178089 0.730975 0.032 Uiso 1 1 calc R U . . .
C011 C 0.55016(10) 1.3214(5) 0.8144(2) 0.0329(8) Uani 1 1 d . . . . .
H01C H 0.538915 1.411638 0.782508 0.049 Uiso 1 1 calc R U . . .
H01D H 0.571139 1.368485 0.833666 0.049 Uiso 1 1 calc R U . . .
H01E H 0.537596 1.294494 0.854815 0.049 Uiso 1 1 calc R U . . .
C012 C 0.74843(9) 0.2982(6) 0.2211(2) 0.0370(9) Uani 1 1 d . . . . .
H01F H 0.763353 0.210495 0.203968 0.055 Uiso 1 1 calc R U . . .
H01G H 0.749801 0.294278 0.274350 0.055 Uiso 1 1 calc R U . . .
H01H H 0.753983 0.419302 0.205460 0.055 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
Br01 C008 1.890(3) . ?
O002 C00B 1.452(4) . ?
O002 C00E 1.343(4) . ?
N004 C009 1.354(4) . ?
N004 C00E 1.316(4) . ?
N005 C00I 1.148(5) . ?
N006 C00Q 1.381(4) . ?
N006 C00X 1.385(4) . ?
N006 C00Y 1.456(4) . ?
C007 C008 1.386(5) . ?
C007 C00D 1.387(5) . ?
C008 C00A 1.394(5) . ?
C009 C00C 1.388(4) . ?
C009 C00N 1.482(4) . ?
C00A C00F 1.390(5) . ?
C00B C00K 1.506(4) . ?
C00C C00J 1.397(4) . ?
C00D C00N 1.400(5) . ?
C00E C00H 1.412(4) . ?
C00F C00N 1.399(5) . ?
C00G C00L 1.444(5) . ?
C00G C00M 1.391(4) . ?
C00G C00Q 1.411(5) . ?
C00H C00I 1.438(5) . ?
C00H C00J 1.398(4) . ?
C00J C00W 1.486(4) . ?
C00K C00P 1.528(4) . ?
C00L C00T 1.396(5) . ?
C00L C00X 1.410(5) . ?
C00M C00W 1.388(5) . ?
C00O C00Q 1.398(5) . ?
C00O C00S 1.385(5) . ?
C00P C00V 1.532(5) . ?
C00R C00U 1.387(5) . ?
C00R C00X 1.402(5) . ?
C00S C00W 1.410(5) . ?
C00T C00Z 1.391(5) . ?
C00U C00Z 1.399(5) . ?
C00V C010 1.518(5) . ?
C00Y C012 1.511(5) . ?
C010 C011 1.522(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
C00E O002 C00B 116.9(2) . . ?
C00E N004 C009 117.5(3) . . ?
C00Q N006 C00X 108.5(3) . . ?
C00Q N006 C00Y 125.5(3) . . ?
C00X N006 C00Y 125.3(3) . . ?
C008 C007 C00D 119.2(3) . . ?
C007 C008 Br01 119.1(2) . . ?
C007 C008 C00A 121.3(3) . . ?
C00A C008 Br01 119.6(3) . . ?
N004 C009 C00C 122.3(3) . . ?
N004 C009 C00N 115.4(3) . . ?
C00C C009 C00N 122.3(3) . . ?
C00F C00A C008 118.7(3) . . ?
O002 C00B C00K 106.7(3) . . ?
C009 C00C C00J 120.4(3) . . ?
C007 C00D C00N 121.0(3) . . ?
O002 C00E C00H 115.9(3) . . ?
N004 C00E O002 119.9(3) . . ?
N004 C00E C00H 124.1(3) . . ?
C00A C00F C00N 121.2(3) . . ?
C00M C00G C00L 133.5(3) . . ?
C00M C00G C00Q 119.8(3) . . ?
C00Q C00G C00L 106.6(3) . . ?
C00E C00H C00I 118.2(3) . . ?
C00J C00H C00E 118.4(3) . . ?
C00J C00H C00I 123.5(3) . . ?
N005 C00I C00H 176.3(4) . . ?
C00C C00J C00H 117.0(3) . . ?
C00C C00J C00W 119.4(3) . . ?
C00H C00J C00W 123.6(3) . . ?
C00B C00K C00P 110.5(3) . . ?
C00T C00L C00G 133.5(3) . . ?
C00T C00L C00X 120.1(3) . . ?
C00X C00L C00G 106.3(3) . . ?
C00W C00M C00G 119.8(3) . . ?
C00D C00N C009 119.4(3) . . ?
C00F C00N C009 122.1(3) . . ?
C00F C00N C00D 118.5(3) . . ?
C00S C00O C00Q 117.9(3) . . ?
C00K C00P C00V 113.6(3) . . ?
N006 C00Q C00G 109.2(3) . . ?
N006 C00Q C00O 129.7(3) . . ?
C00O C00Q C00G 121.1(3) . . ?
C00U C00R C00X 117.2(3) . . ?
C00O C00S C00W 121.8(3) . . ?
C00Z C00T C00L 118.8(3) . . ?
C00R C00U C00Z 122.2(3) . . ?
C010 C00V C00P 114.6(3) . . ?
C00M C00W C00J 121.2(3) . . ?
C00M C00W C00S 119.5(3) . . ?
C00S C00W C00J 119.2(3) . . ?
N006 C00X C00L 109.4(3) . . ?
N006 C00X C00R 129.2(3) . . ?
C00R C00X C00L 121.4(3) . . ?
N006 C00Y C012 111.9(3) . . ?
C00T C00Z C00U 120.3(3) . . ?
C00V C010 C011 112.8(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.336 0.500 182.7 58.6 '1 C6H5Cl'
2 0.250 -0.115 1.000 182.7 58.6 '1 C6H5Cl'
3 0.750 -0.615 1.000 182.7 58.6 '1 C6H5Cl'
4 0.750 -0.836 0.500 182.7 58.6 '1 C6H5Cl'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.662
####################################################################### 
# 
# 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_dj01a_auto
_database_code_depnum_ccdc_archive 'CCDC 2500277'
loop_
_audit_author_name
_audit_author_address
'Gediminas Kreiza'
;Vilnius University
Lithuania
;
_audit_update_record             
;
2025-11-04 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_audit_creation_date             2025-06-26
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H29 N3 O S'
_chemical_formula_sum            'C30 H29 N3 O S'
_chemical_formula_weight         479.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C O H N S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   20.0534(5)
_cell_length_b                   11.8621(3)
_cell_length_c                   10.8047(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.512(2)
_cell_angle_gamma                90
_cell_volume                     2567.70(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6657
_cell_measurement_temperature    296.0(9)
_cell_measurement_theta_max      76.7870
_cell_measurement_theta_min      2.2010
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -7 1 0.0352
-3 7 2 0.0523
3 2 -7 0.0788
13 0 0 0.0105
-13 0 0 0.0067
0 5 -5 0.0694
1 -7 3 0.0524

_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.019
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.7072 -7.4980 1.2499 0.0201 0.0965 -0.9951
-3.1707 7.2308 1.7668 -0.1186 -0.5037 0.8557
2.8410 1.8812 -6.6884 0.2077 0.8564 0.4726
12.9495 0.3824 0.3179 0.9963 -0.0270 -0.0817
-12.9480 -0.0028 -0.4153 -0.9908 0.0270 0.1327
-0.4207 5.0771 -5.2521 0.0170 0.5398 0.8416
1.1643 -7.0616 2.6893 -0.0062 -0.1172 -0.9931

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15967
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.166
_diffrn_reflns_theta_min         2.205
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.0(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00 -74.00   0.50   10.00    --  -48.83-155.00 161.00   56
  2  ω    -38.00   9.00   0.50   10.00    --  -48.83  37.00 -60.00   94
  3  ω     28.00  86.00   0.50   10.00    --   48.83  77.00-120.00  116
  4  ω     33.00 120.00   0.50   10.00    --   48.83  77.00 -60.00  174
  5  ω    -21.00   9.00   0.50   10.00    --   48.83 -19.00 -90.00   60
  6  ω     91.00 117.00   0.50   10.00    --   48.83  77.00-120.00   52
  7  ω    -67.00 -41.00   0.50   40.00    -- -105.10  57.00-180.00   52
  8  ω    -65.00 -33.00   0.50   40.00    -- -105.10  57.00 150.00   64
  9  ω   -175.00 -98.00   0.50   40.00    -- -105.10 -19.00   0.00  154
 10  ω   -164.00 -91.00   0.50   40.00    -- -105.10 -57.00  90.00  146
 11  ω    -62.00 -35.00   0.50   40.00    -- -105.10  57.00  90.00   54
 12  ω     75.00 101.00   0.50   40.00    --  105.10-125.00-180.00   52
 13  ω     38.00  66.00   0.50   40.00    --  105.10-125.00-180.00   56
 14  ω     36.00 106.00   0.50   40.00    --  105.10 -99.00 -60.00  140
 15  ω     46.00  76.00   0.50   40.00    --  105.10 -99.00  30.00   60
 16  ω     36.00 117.00   0.50   40.00    --  105.10 -77.00 120.00  162
 17  ω     33.00  63.00   0.50   40.00    --  105.10 -57.00  60.00   60
 18  ω     52.00 108.00   0.50   40.00    --  105.10-125.00 -60.00  112
 19  ω     41.00  67.00   0.50   40.00    --  105.10 -57.00-150.00   52
 20  ω     39.00  64.00   0.50   40.00    --  105.10 -57.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0763323000
_diffrn_orient_matrix_UB_12      0.0156607000
_diffrn_orient_matrix_UB_13      0.0057793000
_diffrn_orient_matrix_UB_21      0.0023186000
_diffrn_orient_matrix_UB_22      -0.0351734000
_diffrn_orient_matrix_UB_23      -0.1369570000
_diffrn_orient_matrix_UB_31      -0.0090039000
_diffrn_orient_matrix_UB_32      0.1240702000
_diffrn_orient_matrix_UB_33      -0.0395908000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4092
_reflns_number_total             5213
_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 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.118a 64-bit (release 27-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.049
_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)+(0.0782P)²+0.5041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1547
_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 Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C28(H28A,
 H28B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C11(H11), C15(H15), C5(H5), C2(H2), C4(H4), C3(H3),
 C21(H21), C23(H23), C22(H22)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C31(H31A,H31B,H31C)
;
_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
S24 S 0.69047(3) 0.58832(6) 1.14288(5) 0.0768(2) Uani 1 1 d . . . . .
O25 O 0.61026(8) 0.62457(15) 0.57806(12) 0.0710(4) Uani 1 1 d . . . . .
N9 N 1.03901(8) 0.51249(13) 0.68692(13) 0.0523(4) Uani 1 1 d . . . . .
N17 N 0.62776(9) 0.60341(15) 0.78923(14) 0.0601(4) Uani 1 1 d . . . . .
C6 C 0.99197(10) 0.65558(14) 0.57249(15) 0.0496(4) Uani 1 1 d . . . . .
C7 C 0.94132(10) 0.60576(14) 0.64532(15) 0.0476(4) Uani 1 1 d . . . . .
C8 C 0.97300(10) 0.51786(15) 0.71485(14) 0.0488(4) Uani 1 1 d . . . . .
C1 C 1.05156(10) 0.59652(15) 0.60104(15) 0.0507(4) Uani 1 1 d . . . . .
C13 C 0.87386(10) 0.62575(15) 0.65672(16) 0.0519(4) Uani 1 1 d . . . . .
H13 H 0.852803 0.682922 0.610919 0.062 Uiso 1 1 calc R U . . .
C10 C 0.83741(10) 0.55997(16) 0.73709(16) 0.0531(4) Uani 1 1 d . . . . .
C14 C 0.76584(11) 0.57800(16) 0.75237(17) 0.0545(4) Uani 1 1 d . . . . .
C12 C 0.93726(11) 0.45180(16) 0.79526(16) 0.0549(5) Uani 1 1 d . . . . .
H12 H 0.957981 0.393965 0.840539 0.066 Uiso 1 1 calc R U . . .
C16 C 0.67234(11) 0.58616(17) 0.88493(17) 0.0572(5) Uani 1 1 d . . . . .
C11 C 0.87078(11) 0.47420(17) 0.80594(16) 0.0565(5) Uani 1 1 d . . . . .
H11 H 0.846718 0.431330 0.860570 0.068 Uiso 1 1 calc R U . . .
C15 C 0.73949(11) 0.57351(18) 0.87038(17) 0.0588(5) Uani 1 1 d . . . . .
H15 H 0.767896 0.561826 0.939548 0.071 Uiso 1 1 calc R U . . .
C5 C 0.99212(12) 0.74163(15) 0.48362(16) 0.0571(5) Uani 1 1 d . . . . .
H5 H 0.953171 0.780903 0.462175 0.069 Uiso 1 1 calc R U . . .
C19 C 0.71976(11) 0.59606(17) 0.65325(17) 0.0573(5) Uani 1 1 d . . . . .
C18 C 0.65218(11) 0.60846(18) 0.67760(17) 0.0586(5) Uani 1 1 d . . . . .
C34 C 1.08665(11) 0.42772(17) 0.73209(18) 0.0585(5) Uani 1 1 d . . . . .
H34A H 1.117895 0.412618 0.668090 0.070 Uiso 1 1 calc R U . . .
H34B H 1.062842 0.358302 0.747555 0.070 Uiso 1 1 calc R U . . .
C2 C 1.11151(12) 0.62338(18) 0.54771(18) 0.0628(5) Uani 1 1 d . . . . .
H2 H 1.150916 0.585368 0.569005 0.075 Uiso 1 1 calc R U . . .
C20 C 0.64308(11) 0.57840(19) 1.00732(17) 0.0615(5) Uani 1 1 d . . . . .
C4 C 1.05064(13) 0.76693(18) 0.42885(18) 0.0660(6) Uani 1 1 d . . . . .
H4 H 1.051053 0.823277 0.369036 0.079 Uiso 1 1 calc R U . . .
C3 C 1.10934(13) 0.70990(19) 0.46109(19) 0.0698(6) Uani 1 1 d . . . . .
H3 H 1.148398 0.730286 0.423495 0.084 Uiso 1 1 calc R U . . .
C21 C 0.57609(12) 0.5598(2) 1.02755(19) 0.0740(6) Uani 1 1 d . . . . .
H21 H 0.542412 0.551023 0.966359 0.089 Uiso 1 1 calc R U . . .
C32 C 0.73851(12) 0.5976(2) 0.52695(19) 0.0686(6) Uani 1 1 d . . . . .
N33 N 0.75292(12) 0.5984(3) 0.42649(18) 0.1003(8) Uani 1 1 d . . . . .
C26 C 0.54147(12) 0.6478(2) 0.60061(19) 0.0710(6) Uani 1 1 d . . . . .
H26A H 0.537909 0.715140 0.650862 0.085 Uiso 1 1 calc R U . . .
H26B H 0.521841 0.585254 0.643906 0.085 Uiso 1 1 calc R U . . .
C27 C 0.50608(12) 0.6647(2) 0.47582(19) 0.0714(6) Uani 1 1 d . . . . .
H27A H 0.509930 0.596518 0.427113 0.086 Uiso 1 1 calc R U . . .
H27B H 0.527638 0.725259 0.432374 0.086 Uiso 1 1 calc R U . . .
C29 C 0.39570(12) 0.7099(2) 0.3627(2) 0.0754(6) Uani 1 1 d . . . . .
H29A H 0.416699 0.771024 0.319202 0.090 Uiso 1 1 calc R U . . .
H29B H 0.400200 0.642074 0.313600 0.090 Uiso 1 1 calc R U . . .
C35 C 1.12513(14) 0.4620(2) 0.8487(2) 0.0792(7) Uani 1 1 d . . . . .
H35A H 1.149896 0.529491 0.833624 0.119 Uiso 1 1 calc R U . . .
H35B H 1.155399 0.402720 0.873783 0.119 Uiso 1 1 calc R U . . .
H35C H 1.094652 0.475598 0.913143 0.119 Uiso 1 1 calc R U . . .
C28 C 0.43281(13) 0.6930(3) 0.4870(2) 0.0785(7) Uani 1 1 d . . . . .
H28A H 0.429193 0.761305 0.535697 0.094 Uiso 1 1 calc R U . . .
H28B H 0.411553 0.632656 0.531253 0.094 Uiso 1 1 calc R U . . .
C23 C 0.62342(14) 0.5701(2) 1.2289(2) 0.0804(7) Uani 1 1 d . . . . .
H23 H 0.625334 0.569773 1.315087 0.096 Uiso 1 1 calc R U . . .
C22 C 0.56737(14) 0.5563(3) 1.1602(2) 0.0912(9) Uani 1 1 d . . . . .
H22 H 0.526071 0.545313 1.194245 0.109 Uiso 1 1 calc R U . . .
C30 C 0.32216(14) 0.7363(3) 0.3715(3) 0.0904(8) Uani 1 1 d . . . . .
H30A H 0.300989 0.675341 0.414920 0.109 Uiso 1 1 calc R U . . .
H30B H 0.317480 0.804411 0.420140 0.109 Uiso 1 1 calc R U . . .
C31 C 0.28645(16) 0.7524(3) 0.2472(3) 0.1046(10) Uani 1 1 d . . . . .
H31A H 0.296310 0.690226 0.194160 0.157 Uiso 1 1 calc R U . . .
H31B H 0.301068 0.821325 0.210617 0.157 Uiso 1 1 calc R U . . .
H31C H 0.239199 0.755814 0.257726 0.157 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
S24 C20 1.715(2) . ?
S24 C23 1.682(3) . ?
O25 C18 1.349(2) . ?
O25 C26 1.438(3) . ?
N9 C8 1.372(3) . ?
N9 C1 1.392(2) . ?
N9 C34 1.456(2) . ?
N17 C16 1.353(2) . ?
N17 C18 1.323(2) . ?
C6 C7 1.439(3) . ?
C6 C1 1.408(3) . ?
C6 C5 1.401(3) . ?
C7 C8 1.419(2) . ?
C7 C13 1.384(3) . ?
C8 C12 1.392(3) . ?
C1 C2 1.393(3) . ?
C13 C10 1.397(3) . ?
C10 C14 1.468(3) . ?
C10 C11 1.412(3) . ?
C14 C15 1.402(3) . ?
C14 C19 1.400(3) . ?
C12 C11 1.369(3) . ?
C16 C15 1.371(3) . ?
C16 C20 1.473(3) . ?
C5 C4 1.371(3) . ?
C19 C18 1.400(3) . ?
C19 C32 1.431(3) . ?
C34 C35 1.504(3) . ?
C2 C3 1.388(3) . ?
C20 C21 1.388(3) . ?
C4 C3 1.389(4) . ?
C21 C22 1.452(3) . ?
C32 N33 1.135(3) . ?
C26 C27 1.509(3) . ?
C27 C28 1.517(3) . ?
C29 C28 1.520(3) . ?
C29 C30 1.515(4) . ?
C23 C22 1.330(4) . ?
C30 C31 1.506(4) . ?

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
C23 S24 C20 92.11(11) . . ?
C18 O25 C26 117.44(16) . . ?
C8 N9 C1 108.52(15) . . ?
C8 N9 C34 125.69(16) . . ?
C1 N9 C34 125.63(17) . . ?
C18 N17 C16 116.43(18) . . ?
C1 C6 C7 106.77(15) . . ?
C5 C6 C7 134.17(19) . . ?
C5 C6 C1 119.03(19) . . ?
C8 C7 C6 106.32(17) . . ?
C13 C7 C6 133.98(16) . . ?
C13 C7 C8 119.70(17) . . ?
N9 C8 C7 109.37(16) . . ?
N9 C8 C12 129.75(17) . . ?
C12 C8 C7 120.88(18) . . ?
N9 C1 C6 109.01(17) . . ?
N9 C1 C2 128.62(19) . . ?
C2 C1 C6 122.37(18) . . ?
C7 C13 C10 119.97(17) . . ?
C13 C10 C14 121.96(17) . . ?
C13 C10 C11 118.76(19) . . ?
C11 C10 C14 119.28(17) . . ?
C15 C14 C10 120.40(17) . . ?
C19 C14 C10 123.51(17) . . ?
C19 C14 C15 116.04(19) . . ?
C11 C12 C8 118.25(17) . . ?
N17 C16 C15 123.28(17) . . ?
N17 C16 C20 114.82(19) . . ?
C15 C16 C20 121.88(18) . . ?
C12 C11 C10 122.43(18) . . ?
C16 C15 C14 120.75(18) . . ?
C4 C5 C6 118.9(2) . . ?
C14 C19 C32 122.6(2) . . ?
C18 C19 C14 118.97(17) . . ?
C18 C19 C32 118.35(18) . . ?
O25 C18 C19 116.08(17) . . ?
N17 C18 O25 119.38(19) . . ?
N17 C18 C19 124.53(18) . . ?
N9 C34 C35 113.52(16) . . ?
C3 C2 C1 116.5(2) . . ?
C16 C20 S24 122.33(17) . . ?
C21 C20 S24 112.36(15) . . ?
C21 C20 C16 125.29(18) . . ?
C5 C4 C3 121.16(19) . . ?
C2 C3 C4 122.0(2) . . ?
C20 C21 C22 108.6(2) . . ?
N33 C32 C19 179.4(3) . . ?
O25 C26 C27 106.93(17) . . ?
C26 C27 C28 112.16(19) . . ?
C30 C29 C28 114.3(2) . . ?
C27 C28 C29 113.4(2) . . ?
C22 C23 S24 112.57(18) . . ?
C23 C22 C21 114.3(2) . . ?
C31 C30 C29 113.3(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 1.338
_oxdiff_exptl_absorpt_empirical_full_min 0.746
