# 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_cm742f2e_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2499730'
loop_
_audit_author_name
_audit_author_address
'Samuel Suarez'
;University of Burgos
Spain
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V144 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2025-11-03
_diffrn_source_power             0.05500000000000001
_exptl_crystal_colour_primary    colourless
_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, All C(H,H,H,H,H,H) groups
2. Others
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
 Fixed Sof: H30(0.8)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C31(H31A,H31B), C31A(H31C,H31D), C30A(H30A,H30B), C29(H29A,
 H29B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C27(H27), C1(H1A), C23(H23), C4(H4), C3(H3), C15(H15), C26(H26),
 C24(H24), C21(H21), C17(H17), C20(H20), C19(H19), C30(H30), C18(H18)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C32(H32D,H32E,
 H32F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_SHELXL_version_number     2025/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C31.99 H32.06 Br N S'
_chemical_formula_moiety         'C31.99 H31.973 Br N S'
_chemical_formula_weight         542.44
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.016(3)
_cell_length_b                   12.509(3)
_cell_length_c                   14.522(4)
_cell_angle_alpha                80.973(15)
_cell_angle_beta                 83.02(2)
_cell_angle_gamma                87.953(16)
_cell_volume                     1427.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    239(2)
_cell_measurement_reflns_used    9835
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      72.25
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4758
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0864 after correction.
The Ratio of minimum to maximum transmission is 0.6314.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.973
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      239.00
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            42153
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_theta_min         3.103
_diffrn_reflns_theta_max         73.356
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5560
_reflns_number_gt                4602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+0.9520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5560
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
N N 0.0311 0.0180 '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'

_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_
_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
Br1 Br 0.71667(5) 0.71439(3) 0.35766(3) 0.09463(18) Uani 1 1 d . . . . .
S1 S 0.56434(7) 0.39051(4) 0.10133(4) 0.04483(15) Uani 1 1 d . . . . .
N1 N 1.1381(2) 0.48443(18) 0.07414(15) 0.0537(5) Uani 1 1 d . . . . .
C22 C 0.4804(2) 0.28595(17) 0.05148(15) 0.0426(5) Uani 1 1 d . . . . .
C9 C 0.8244(3) 0.29114(18) 0.20661(15) 0.0451(5) Uani 1 1 d . . . . .
C8 C 0.9374(3) 0.38328(18) 0.16476(15) 0.0434(5) Uani 1 1 d . . . . .
C10 C 0.6387(3) 0.32473(16) 0.20571(15) 0.0419(4) Uani 1 1 d . . . . .
C12 C 0.6526(3) 0.24734(18) 0.35941(16) 0.0498(5) Uani 1 1 d . . . . .
C7 C 0.9297(3) 0.48967(19) 0.19261(15) 0.0442(5) Uani 1 1 d . . . . .
C6 C 0.8282(3) 0.5388(2) 0.26114(16) 0.0525(5) Uani 1 1 d . . . . .
H6 H 0.741870 0.500438 0.300977 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5451(3) 0.30118(18) 0.28950(16) 0.0467(5) Uani 1 1 d . . . . .
C2 C 1.0571(3) 0.5506(2) 0.13338(16) 0.0485(5) Uani 1 1 d . . . . .
C13 C 0.8328(3) 0.2569(2) 0.31443(17) 0.0540(6) Uani 1 1 d . . . . .
H13A H 0.892913 0.187418 0.326521 0.065 Uiso 1 1 calc R U . . .
H13B H 0.891103 0.311549 0.339492 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4651(3) 0.3061(2) -0.04435(17) 0.0542(6) Uani 1 1 d . . . . .
H27 H 0.504624 0.371257 -0.080452 0.065 Uiso 1 1 calc R U . . .
C1 C 1.0648(3) 0.3855(2) 0.09217(16) 0.0489(5) Uani 1 1 d . . . . .
H1A H 1.096760 0.327303 0.059670 0.059 Uiso 1 1 calc R U . . .
C14 C 0.8640(3) 0.1937(2) 0.15411(19) 0.0576(6) Uani 1 1 d . . . . .
H14A H 0.841878 0.213564 0.089380 0.086 Uiso 1 1 calc R U . . .
H14B H 0.793714 0.133548 0.184085 0.086 Uiso 1 1 calc R U . . .
H14C H 0.981359 0.172595 0.155806 0.086 Uiso 1 1 calc R U . . .
C23 C 0.4227(3) 0.19018(19) 0.10338(19) 0.0547(6) Uani 1 1 d . . . . .
H23 H 0.431818 0.175409 0.168083 0.066 Uiso 1 1 calc R U . . .
C4 C 0.9861(4) 0.7036(2) 0.2105(2) 0.0636(7) Uani 1 1 d . . . . .
H4 H 1.004120 0.775470 0.217943 0.076 Uiso 1 1 calc R U . . .
C3 C 1.0861(3) 0.6570(2) 0.1421(2) 0.0605(7) Uani 1 1 d . . . . .
H3 H 1.171635 0.696524 0.102649 0.073 Uiso 1 1 calc R U . . .
C16 C 0.6815(4) 0.1355(2) 0.51936(18) 0.0666(7) Uani 1 1 d . . . . .
C15 C 0.5920(4) 0.1958(2) 0.44502(18) 0.0609(6) Uani 1 1 d . . . . .
H15 H 0.474482 0.199087 0.459027 0.073 Uiso 1 1 calc R U . . .
C5 C 0.8594(3) 0.6443(2) 0.26796(19) 0.0607(6) Uani 1 1 d . . . . .
C25 C 0.3338(4) 0.1349(2) -0.0357(2) 0.0713(8) Uani 1 1 d . . . . .
C26 C 0.3923(4) 0.2309(3) -0.0866(2) 0.0692(7) Uani 1 1 d . . . . .
H26 H 0.382580 0.245739 -0.151220 0.083 Uiso 1 1 calc R U . . .
C24 C 0.3509(4) 0.1153(2) 0.0594(2) 0.0687(7) Uani 1 1 d . . . . .
H24 H 0.312804 0.049580 0.095057 0.082 Uiso 1 1 calc R U . . .
C21 C 0.8506(5) 0.1440(3) 0.5270(2) 0.0799(9) Uani 1 1 d . . . . .
H21 H 0.916739 0.191806 0.481893 0.096 Uiso 1 1 calc R U . . .
C17 C 0.5866(6) 0.0661(3) 0.5891(3) 0.1024(13) Uani 1 1 d . . . . .
H17 H 0.470958 0.059546 0.586109 0.123 Uiso 1 1 calc R U . . .
C20 C 0.9246(6) 0.0829(3) 0.6008(3) 0.0997(12) Uani 1 1 d . . . . .
H20 H 1.039931 0.089245 0.604724 0.120 Uiso 1 1 calc R U . . .
C28 C 0.2529(6) 0.0527(3) -0.0825(4) 0.1098(15) Uani 1 1 d . . . . .
H28A H 0.134782 0.071195 -0.084984 0.165 Uiso 1 1 calc R U . . .
H28B H 0.263615 -0.018965 -0.046557 0.165 Uiso 1 1 calc R U . . .
H28C H 0.308542 0.053301 -0.145709 0.165 Uiso 1 1 calc R U . . .
C19 C 0.8294(8) 0.0136(3) 0.6674(3) 0.1183(17) Uani 1 1 d . . . . .
H19 H 0.879446 -0.029084 0.716204 0.142 Uiso 1 1 calc R U . . .
C30 C 0.2836(15) 0.3918(10) 0.3750(5) 0.062(4) Uani 0.43(2) 1 d . . . A 1
H30 H 0.211941 0.367000 0.429782 0.074 Uiso 0.8 1 calc R U P A 1
C18 C 0.6598(9) 0.0071(4) 0.6624(3) 0.138(2) Uani 1 1 d . . . . .
H18 H 0.593211 -0.038137 0.709459 0.165 Uiso 1 1 calc R U . . .
C31 C 0.3301(11) 0.5056(10) 0.3420(9) 0.091(3) Uani 0.437(10) 1 d . . P A 1
H31A H 0.296927 0.530289 0.279293 0.109 Uiso 0.437(10) 1 calc R U P A 1
H31B H 0.451488 0.514584 0.339955 0.109 Uiso 0.437(10) 1 calc R U P A 1
C31A C 0.1885(6) 0.4739(5) 0.3953(4) 0.071(2) Uani 0.563(10) 1 d . . P A 2
H31C H 0.135168 0.421152 0.446453 0.086 Uiso 0.563(10) 1 calc R U P A 2
H31D H 0.119268 0.483987 0.343269 0.086 Uiso 0.563(10) 1 calc R U P A 2
C30A C 0.3653(11) 0.4384(7) 0.3635(4) 0.057(3) Uani 0.56(2) 1 d . . . A 2
H30A H 0.429152 0.423114 0.417620 0.069 Uiso 0.57(6) 1 calc R U . A 2
H30B H 0.421206 0.496801 0.318746 0.069 Uiso 0.60(7) 1 calc R U . A 2
C29 C 0.3622(4) 0.3268(2) 0.3124(2) 0.0711(8) Uani 1 1 d . . . . .
H29A H 0.305731 0.267353 0.355562 0.085 Uiso 1 1 calc R U . A 2
H29B H 0.305678 0.341411 0.255443 0.085 Uiso 1 1 calc R U . A 2
C32 C 0.2142(10) 0.5807(5) 0.4285(5) 0.170(3) Uani 1 1 d . . . . .
H32A H 0.240657 0.656898 0.412370 0.255 Uiso 0.437(10) 1 calc R U P A 1
H32B H 0.246028 0.553336 0.490315 0.255 Uiso 0.437(10) 1 calc R U P A 1
H32C H 0.094470 0.571645 0.428690 0.255 Uiso 0.437(10) 1 calc R U P A 1
H32D H 0.266648 0.631457 0.376555 0.255 Uiso 0.563(10) 1 calc R U P A 2
H32E H 0.286064 0.568898 0.478424 0.255 Uiso 0.563(10) 1 calc R U P A 2
H32F H 0.106321 0.609920 0.451783 0.255 Uiso 0.563(10) 1 calc R U P A 2
H1 H 1.213(4) 0.502(3) 0.028(2) 0.072(9) Uiso 1 1 d . . . . .


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
Br1 C5 1.923(3) . ?
S1 C22 1.779(2) . ?
S1 C10 1.767(2) . ?
N1 C2 1.377(3) . ?
N1 C1 1.363(3) . ?
N1 H1 0.86(3) . ?
C22 C27 1.394(3) . ?
C22 C23 1.374(3) . ?
C9 C8 1.496(3) . ?
C9 C10 1.533(3) . ?
C9 C13 1.566(3) . ?
C9 C14 1.541(3) . ?
C8 C7 1.448(3) . ?
C8 C1 1.373(3) . ?
C10 C11 1.346(3) . ?
C12 C11 1.477(3) . ?
C12 C13 1.512(4) . ?
C12 C15 1.350(3) . ?
C7 C6 1.410(3) . ?
C7 C2 1.414(3) . ?
C6 H6 0.9400 . ?
C6 C5 1.373(4) . ?
C11 C29 1.498(4) . ?
C2 C3 1.387(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C27 H27 0.9400 . ?
C27 C26 1.382(4) . ?
C1 H1A 0.9400 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C23 H23 0.9400 . ?
C23 C24 1.391(4) . ?
C4 H4 0.9400 . ?
C4 C3 1.387(4) . ?
C4 C5 1.390(4) . ?
C3 H3 0.9400 . ?
C16 C15 1.464(4) . ?
C16 C21 1.383(5) . ?
C16 C17 1.393(5) . ?
C15 H15 0.9400 . ?
C25 C26 1.373(5) . ?
C25 C24 1.387(5) . ?
C25 C28 1.521(4) . ?
C26 H26 0.9400 . ?
C24 H24 0.9400 . ?
C21 H21 0.9400 . ?
C21 C20 1.396(4) . ?
C17 H17 0.9400 . ?
C17 C18 1.377(6) . ?
C20 H20 0.9400 . ?
C20 C19 1.368(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C19 H19 0.9400 . ?
C19 C18 1.377(8) . ?
C30 H30 0.9400 . ?
C30 C31 1.475(19) . ?
C30 C29 1.393(7) . ?
C18 H18 0.9400 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 C32 1.829(10) . ?
C31A H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A C30A 1.510(9) . ?
C31A C32 1.518(7) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A C29 1.683(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C32 H32E 0.9700 . ?
C32 H32F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 S1 C22 105.20(10) . . ?
C2 N1 H1 127(2) . . ?
C1 N1 C2 109.31(19) . . ?
C1 N1 H1 123(2) . . ?
C27 C22 S1 117.39(18) . . ?
C23 C22 S1 123.32(18) . . ?
C23 C22 C27 119.2(2) . . ?
C8 C9 C10 111.41(18) . . ?
C8 C9 C13 112.70(18) . . ?
C8 C9 C14 110.6(2) . . ?
C10 C9 C13 100.95(18) . . ?
C10 C9 C14 110.20(18) . . ?
C14 C9 C13 110.67(19) . . ?
C7 C8 C9 125.82(19) . . ?
C1 C8 C9 127.7(2) . . ?
C1 C8 C7 106.5(2) . . ?
C9 C10 S1 120.46(15) . . ?
C11 C10 S1 125.41(17) . . ?
C11 C10 C9 114.13(19) . . ?
C11 C12 C13 107.39(19) . . ?
C15 C12 C11 123.7(2) . . ?
C15 C12 C13 128.8(2) . . ?
C6 C7 C8 134.5(2) . . ?
C6 C7 C2 119.2(2) . . ?
C2 C7 C8 106.3(2) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 C7 118.0(2) . . ?
C5 C6 H6 121.0 . . ?
C10 C11 C12 109.3(2) . . ?
C10 C11 C29 127.1(2) . . ?
C12 C11 C29 123.6(2) . . ?
N1 C2 C7 107.8(2) . . ?
N1 C2 C3 130.7(2) . . ?
C3 C2 C7 121.5(2) . . ?
C9 C13 H13A 110.5 . . ?
C9 C13 H13B 110.5 . . ?
C12 C13 C9 106.07(19) . . ?
C12 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
N1 C1 C8 110.1(2) . . ?
N1 C1 H1A 125.0 . . ?
C8 C1 H1A 125.0 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 H3 120.7 . . ?
C21 C16 C15 125.3(3) . . ?
C21 C16 C17 117.8(3) . . ?
C17 C16 C15 116.9(3) . . ?
C12 C15 C16 129.8(3) . . ?
C12 C15 H15 115.1 . . ?
C16 C15 H15 115.1 . . ?
C6 C5 Br1 118.6(2) . . ?
C6 C5 C4 122.7(3) . . ?
C4 C5 Br1 118.7(2) . . ?
C26 C25 C24 118.0(3) . . ?
C26 C25 C28 120.9(3) . . ?
C24 C25 C28 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24 119.1 . . ?
C16 C21 H21 119.5 . . ?
C16 C21 C20 121.1(4) . . ?
C20 C21 H21 119.5 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.5 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.1(5) . . ?
C19 C20 H20 120.0 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.5(4) . . ?
C18 C19 H19 120.3 . . ?
C31 C30 H30 125.2 . . ?
C29 C30 H30 125.2 . . ?
C29 C30 C31 109.5(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.7 . . ?
C30 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
C30 C31 C32 104.5(7) . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31C C31A H31D 109.1 . . ?
C30A C31A H31C 111.1 . . ?
C30A C31A H31D 111.1 . . ?
C30A C31A C32 103.1(6) . . ?
C32 C31A H31C 111.1 . . ?
C32 C31A H31D 111.1 . . ?
C31A C30A H30A 109.6 . . ?
C31A C30A H30B 109.6 . . ?
C31A C30A C29 110.4(6) . . ?
H30A C30A H30B 108.1 . . ?
C29 C30A H30A 109.6 . . ?
C29 C30A H30B 109.6 . . ?
C11 C29 C30A 102.9(4) . . ?
C11 C29 H29A 111.2 . . ?
C11 C29 H29B 111.2 . . ?
C30 C29 C11 129.9(6) . . ?
C30A C29 H29A 111.2 . . ?
C30A C29 H29B 111.2 . . ?
H29A C29 H29B 109.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
C31A C32 H32D 109.5 . . ?
C31A C32 H32E 109.5 . . ?
C31A C32 H32F 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H32D C32 H32E 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 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
S1 C22 C27 C26 -176.4(2) . . . . ?
S1 C22 C23 C24 176.6(2) . . . . ?
S1 C10 C11 C12 -179.41(16) . . . . ?
S1 C10 C11 C29 -1.2(4) . . . . ?
N1 C2 C3 C4 -178.4(2) . . . . ?
C22 S1 C10 C9 96.20(18) . . . . ?
C22 S1 C10 C11 -85.0(2) . . . . ?
C22 C27 C26 C25 -0.2(4) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C9 C8 C7 C6 1.0(4) . . . . ?
C9 C8 C7 C2 -178.91(19) . . . . ?
C9 C8 C1 N1 179.71(19) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C9 C10 C11 C29 177.7(2) . . . . ?
C8 C9 C10 S1 50.6(2) . . . . ?
C8 C9 C10 C11 -128.3(2) . . . . ?
C8 C9 C13 C12 132.6(2) . . . . ?
C8 C7 C6 C5 179.4(2) . . . . ?
C8 C7 C2 N1 -0.7(2) . . . . ?
C8 C7 C2 C3 -179.1(2) . . . . ?
C10 S1 C22 C27 -158.71(17) . . . . ?
C10 S1 C22 C23 24.8(2) . . . . ?
C10 C9 C8 C7 53.4(3) . . . . ?
C10 C9 C8 C1 -125.1(2) . . . . ?
C10 C9 C13 C12 13.6(2) . . . . ?
C10 C11 C29 C30 -117.9(6) . . . . ?
C10 C11 C29 C30A -99.7(4) . . . . ?
C12 C11 C29 C30 60.1(7) . . . . ?
C12 C11 C29 C30A 78.3(4) . . . . ?
C7 C8 C1 N1 1.0(2) . . . . ?
C7 C6 C5 Br1 177.59(17) . . . . ?
C7 C6 C5 C4 -0.1(4) . . . . ?
C7 C2 C3 C4 -0.4(4) . . . . ?
C6 C7 C2 N1 179.37(19) . . . . ?
C6 C7 C2 C3 1.0(3) . . . . ?
C11 C12 C13 C9 -14.8(3) . . . . ?
C11 C12 C15 C16 177.1(3) . . . . ?
C2 N1 C1 C8 -1.5(3) . . . . ?
C2 C7 C6 C5 -0.7(3) . . . . ?
C13 C9 C8 C7 -59.3(3) . . . . ?
C13 C9 C8 C1 122.3(2) . . . . ?
C13 C9 C10 S1 170.51(16) . . . . ?
C13 C9 C10 C11 -8.4(2) . . . . ?
C13 C12 C11 C10 9.8(3) . . . . ?
C13 C12 C11 C29 -168.5(2) . . . . ?
C13 C12 C15 C16 0.7(5) . . . . ?
C27 C22 C23 C24 0.2(4) . . . . ?
C1 N1 C2 C7 1.3(2) . . . . ?
C1 N1 C2 C3 179.5(2) . . . . ?
C1 C8 C7 C6 179.7(2) . . . . ?
C1 C8 C7 C2 -0.2(2) . . . . ?
C14 C9 C8 C7 176.3(2) . . . . ?
C14 C9 C8 C1 -2.2(3) . . . . ?
C14 C9 C10 S1 -72.5(2) . . . . ?
C14 C9 C10 C11 108.6(2) . . . . ?
C14 C9 C13 C12 -103.1(2) . . . . ?
C23 C22 C27 C26 0.3(3) . . . . ?
C3 C4 C5 Br1 -177.0(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C16 C21 C20 C19 -0.5(6) . . . . ?
C16 C17 C18 C19 -1.3(8) . . . . ?
C15 C12 C11 C10 -167.2(2) . . . . ?
C15 C12 C11 C29 14.5(4) . . . . ?
C15 C12 C13 C9 162.0(3) . . . . ?
C15 C16 C21 C20 180.0(3) . . . . ?
C15 C16 C17 C18 -179.3(4) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
C26 C25 C24 C23 0.8(4) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C21 C16 C15 C12 19.1(5) . . . . ?
C21 C16 C17 C18 -0.9(6) . . . . ?
C21 C20 C19 C18 -1.7(7) . . . . ?
C17 C16 C15 C12 -162.7(3) . . . . ?
C17 C16 C21 C20 1.8(5) . . . . ?
C20 C19 C18 C17 2.6(8) . . . . ?
C28 C25 C26 C27 179.7(3) . . . . ?
C28 C25 C24 C23 -179.2(3) . . . . ?
C31 C30 C29 C11 66.3(8) . . . . ?
C31A C30A C29 C11 -177.7(4) . . . . ?
C29 C30 C31 C32 178.5(7) . . . . ?
C32 C31A C30A C29 -173.7(5) . . . . ?

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2499841'
loop_
_audit_author_name
_audit_author_address
'Samuel Suarez'
;University of Burgos
Spain
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2025-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H31 N O'
_chemical_formula_sum            'C31 H31 N O'
_chemical_formula_weight         433.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.8475(10)
_cell_length_b                   18.7319(17)
_cell_length_c                   13.0573(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.439(4)
_cell_angle_gamma                90
_cell_volume                     2486.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      68.40
_cell_measurement_theta_min      4.58
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5345
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1153 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.7097.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            46875
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.510
_diffrn_reflns_theta_min         4.721
_diffrn_ambient_temperature      230.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3724
_reflns_number_total             4537
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4537
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.051
_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)+(0.0850P)²+1.6110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1971
_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. Restrained distances
 C30-C29A
 1.54 with sigma of 0.003
 C31A-C29A
 1.54 with sigma of 0.003
 C31A-C30A
 1.54 with sigma of 0.003
 C30-C29 \\sim C30A-C29
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C29A \\sim C30A-C29A
 with sigma of 0.02
 C29-C31 \\sim C29-C31A
 with sigma of 0.04
 C31-C29A \\sim C31A-C29A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C31A) = Uanis(C30) = Uanis(C30A)
4. Rigid body (RIGU) restrains
 C26, C25, C22, C23, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C28)=Sof(H28A)=Sof(H28B)=1-FVAR(1)
 Sof(C28A)=Sof(H28C)=Sof(H28D)=FVAR(1)
 Sof(C29)=Sof(H29A)=Sof(H29B)=1-FVAR(2)
 Sof(C29A)=Sof(H29C)=Sof(H29D)=FVAR(2)
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(H30E)=1-FVAR(3)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C24(H24)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C30(H30A,H30B), C29(H29A,H29B), C28A(H28C,H28D), C29A(H29C,
 H29D), C31A(H31D,H31E)
6.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C3(H3), C6(H6), C18(H18), C21(H21), C5(H5), C19(H19), C4(H4),
 C14(H14), C20(H20), C10(H10), C13(H13), C12(H12), C11(H11)
6.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C30A(H30C,H30D,H30E)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
N1 N 0.44114(19) 0.45919(10) 0.75649(16) 0.0510(5) Uani 1 1 d . . . . .
O1 O 0.4033(2) 0.07946(10) 0.64970(19) 0.0874(7) Uani 1 1 d . . . . .
C2 C 0.2472(2) 0.40362(11) 0.72130(17) 0.0441(5) Uani 1 1 d . . . . .
C15 C 0.25568(19) 0.32379(10) 0.55541(18) 0.0437(5) Uani 1 1 d . . . . .
H15 H 0.315519 0.326280 0.513057 0.052 Uiso 1 1 calc R U . . .
C1 C 0.30488(19) 0.37975(10) 0.64330(18) 0.0433(5) Uani 1 1 d . . . . .
C16 C 0.1183(2) 0.33807(11) 0.47277(17) 0.0440(5) Uani 1 1 d . . . . .
C7 C 0.3351(2) 0.45369(11) 0.79000(18) 0.0474(5) Uani 1 1 d . . . . .
C22 C 0.2707(2) 0.24905(11) 0.60142(18) 0.0468(5) Uani 1 1 d . . . . .
C8 C 0.4226(2) 0.41571(11) 0.66708(18) 0.0459(5) Uani 1 1 d . . . . .
C17 C 0.0681(2) 0.40688(12) 0.45226(19) 0.0505(5) Uani 1 1 d . . . . .
H17 H 0.116309 0.445085 0.493978 0.061 Uiso 1 1 calc R U . . .
C3 C 0.1306(2) 0.38832(12) 0.7416(2) 0.0529(6) Uani 1 1 d . . . . .
H3 H 0.069464 0.355357 0.697820 0.064 Uiso 1 1 calc R U . . .
C6 C 0.3111(3) 0.48856(12) 0.8752(2) 0.0578(6) Uani 1 1 d . . . . .
H6 H 0.370846 0.522059 0.919209 0.069 Uiso 1 1 calc R U . . .
C18 C -0.0523(3) 0.41995(14) 0.3710(2) 0.0611(6) Uani 1 1 d . . . . .
H18 H -0.084242 0.466939 0.357513 0.073 Uiso 1 1 calc R U . . .
C25 C 0.3396(3) 0.13414(13) 0.6424(2) 0.0625(7) Uani 1 1 d . . . . .
C21 C 0.0450(3) 0.28332(13) 0.4089(2) 0.0668(7) Uani 1 1 d . . . . .
H21 H 0.077810 0.236416 0.420025 0.080 Uiso 1 1 calc R U . . .
C9 C 0.5245(2) 0.41178(12) 0.6170(2) 0.0549(6) Uani 1 1 d . . . . .
C5 C 0.1965(3) 0.47203(14) 0.8925(2) 0.0658(7) Uani 1 1 d . . . . .
H5 H 0.177478 0.494504 0.949621 0.079 Uiso 1 1 calc R U . . .
C19 C -0.1248(3) 0.36504(16) 0.3104(2) 0.0727(8) Uani 1 1 d . . . . .
H19 H -0.207340 0.374025 0.256691 0.087 Uiso 1 1 calc R U . . .
C4 C 0.1077(3) 0.42244(14) 0.8267(2) 0.0639(7) Uani 1 1 d . . . . .
H4 H 0.030418 0.412075 0.840853 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4933(3) 0.41273(13) 0.5042(2) 0.0638(7) Uani 1 1 d . . . . .
H14 H 0.405042 0.416942 0.458011 0.077 Uiso 1 1 calc R U . . .
C26 C 0.3496(3) 0.19898(13) 0.5843(3) 0.0692(7) Uani 1 1 d . . . . .
C20 C -0.0763(3) 0.29668(16) 0.3285(2) 0.0855(10) Uani 1 1 d . . . . .
H20 H -0.125308 0.258825 0.286331 0.103 Uiso 1 1 calc R U . . .
C23 C 0.1982(4) 0.22316(15) 0.6724(3) 0.0783(9) Uani 1 1 d . . . . .
C10 C 0.6560(3) 0.4079(2) 0.6828(3) 0.0855(10) Uani 1 1 d . . . . .
H10 H 0.679891 0.407723 0.759233 0.103 Uiso 1 1 calc R U . . .
C13 C 0.5915(4) 0.40751(16) 0.4594(3) 0.0830(9) Uani 1 1 d . . . . .
H13 H 0.569373 0.407010 0.383128 0.100 Uiso 1 1 calc R U . . .
C28 C 0.4144(5) 0.1981(2) 0.4948(3) 0.0511(13) Uani 0.661(10) 1 d . . P A 1
H28A H 0.389293 0.154278 0.451538 0.061 Uiso 0.661(10) 1 calc R U P A 1
H28B H 0.382189 0.238825 0.445520 0.061 Uiso 0.661(10) 1 calc R U P A 1
C12 C 0.7199(4) 0.4031(2) 0.5255(4) 0.1092(14) Uani 1 1 d . . . . .
H12 H 0.786146 0.399242 0.494844 0.131 Uiso 1 1 calc R U . . .
C24 C 0.2376(5) 0.14393(17) 0.6919(4) 0.1175(16) Uani 1 1 d . . . . .
H24 H 0.289159 0.142695 0.771170 0.141 Uiso 1 1 calc R U . . .
C11 C 0.7521(3) 0.4043(3) 0.6355(4) 0.1225(17) Uani 1 1 d . . . . .
H11 H 0.841147 0.402654 0.680549 0.147 Uiso 1 1 calc R U . . .
C30 C 0.6252(7) 0.1952(7) 0.4543(6) 0.1176(13) Uani 0.765(6) 1 d D . P A 1
H30A H 0.588302 0.153259 0.408999 0.141 Uiso 0.765(6) 1 calc R U P A 1
H30B H 0.602919 0.237530 0.407318 0.141 Uiso 0.765(6) 1 calc R U P A 1
C29 C 0.5644(5) 0.2020(2) 0.5466(4) 0.0617(16) Uani 0.657(11) 1 d . . P A 1
H29A H 0.596799 0.163303 0.599720 0.074 Uiso 0.657(11) 1 calc R U P A 1
H29B H 0.590535 0.247574 0.584989 0.074 Uiso 0.657(11) 1 calc R U P A 1
C27 C 0.1431(6) 0.0938(2) 0.6816(6) 0.179(3) Uani 1 1 d . . . . .
H27A H 0.081712 0.093354 0.606933 0.269 Uiso 1 1 calc R U . . .
H27B H 0.096357 0.105065 0.730782 0.269 Uiso 1 1 calc R U . . .
H27C H 0.183884 0.047169 0.699823 0.269 Uiso 1 1 calc R U . . .
C31 C 0.7705(5) 0.1880(3) 0.5036(5) 0.1176(13) Uani 0.765(6) 1 d D . P A 1
H31A H 0.807483 0.231405 0.542827 0.176 Uiso 0.765(6) 1 calc R U P A 1
H31B H 0.806706 0.179931 0.446356 0.176 Uiso 0.765(6) 1 calc R U P A 1
H31C H 0.792222 0.147945 0.553885 0.176 Uiso 0.765(6) 1 calc R U P A 1
C28A C 0.4873(8) 0.2127(5) 0.5895(10) 0.085(4) Uani 0.339(10) 1 d . . P A 2
H28C H 0.549721 0.180039 0.640360 0.102 Uiso 0.339(10) 1 calc R U P A 2
H28D H 0.513984 0.262080 0.610992 0.102 Uiso 0.339(10) 1 calc R U P A 2
C29A C 0.4768(15) 0.1986(6) 0.4728(14) 0.094(5) Uani 0.343(11) 1 d D . P A 2
H29C H 0.429249 0.237312 0.424718 0.113 Uiso 0.343(11) 1 calc R U P A 2
H29D H 0.430728 0.153535 0.446519 0.113 Uiso 0.343(11) 1 calc R U P A 2
H1 H 0.502(3) 0.4928(16) 0.779(2) 0.075(9) Uiso 1 1 d . . . . .
H23A H 0.105(3) 0.2249(14) 0.632(2) 0.056(7) Uiso 1 1 d . . . . .
H23B H 0.212(5) 0.255(3) 0.741(5) 0.18(2) Uiso 1 1 d . . . . .
C31A C 0.6202(16) 0.195(2) 0.4763(17) 0.1176(13) Uani 0.235(6) 1 d D . P A 2
H31D H 0.679402 0.226642 0.530820 0.141 Uiso 0.235(6) 1 calc R U P A 2
H31E H 0.655263 0.145887 0.486192 0.141 Uiso 0.235(6) 1 calc R U P A 2
C30A C 0.5859(18) 0.2220(11) 0.3587(14) 0.1176(13) Uani 0.235(6) 1 d D . P A 2
H30C H 0.606088 0.185408 0.314386 0.176 Uiso 0.235(6) 1 calc R U P A 2
H30D H 0.636990 0.264519 0.358810 0.176 Uiso 0.235(6) 1 calc R U P A 2
H30E H 0.492854 0.233392 0.328522 0.176 Uiso 0.235(6) 1 calc R U P A 2


_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
N1 C7 1.370(3) . ?
N1 C8 1.380(3) . ?
N1 H1 0.88(3) . ?
O1 C25 1.221(3) . ?
C2 C1 1.440(3) . ?
C2 C7 1.413(3) . ?
C2 C3 1.409(3) . ?
C15 H15 0.9900 . ?
C15 C1 1.508(3) . ?
C15 C16 1.528(3) . ?
C15 C22 1.510(3) . ?
C1 C8 1.380(3) . ?
C16 C17 1.388(3) . ?
C16 C21 1.384(3) . ?
C7 C6 1.391(3) . ?
C22 C26 1.340(3) . ?
C22 C23 1.490(4) . ?
C8 C9 1.469(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.386(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.377(4) . ?
C6 H6 0.9400 . ?
C6 C5 1.374(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.367(4) . ?
C25 C26 1.456(4) . ?
C25 C24 1.475(5) . ?
C21 H21 0.9400 . ?
C21 C20 1.390(4) . ?
C9 C14 1.392(4) . ?
C9 C10 1.386(4) . ?
C5 H5 0.9400 . ?
C5 C4 1.396(4) . ?
C19 H19 0.9400 . ?
C19 C20 1.373(4) . ?
C4 H4 0.9400 . ?
C14 H14 0.9400 . ?
C14 C13 1.386(4) . ?
C26 C28 1.560(6) . ?
C26 C28A 1.494(9) . ?
C20 H20 0.9400 . ?
C23 C24 1.541(4) . ?
C23 H23A 0.96(3) . ?
C23 H23B 1.03(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.386(5) . ?
C13 H13 0.9400 . ?
C13 C12 1.360(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 C29 1.530(7) . ?
C12 H12 0.9400 . ?
C12 C11 1.354(6) . ?
C24 H24 0.9900 . ?
C24 C27 1.362(6) . ?
C11 H11 0.9400 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 C29 1.568(7) . ?
C30 C31 1.487(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C28A H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A C29A 1.51(2) . ?
C29A H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A C31A 1.542(3) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A C30A 1.537(3) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A H30E 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C8 109.62(18) . . ?
C7 N1 H1 124.1(19) . . ?
C8 N1 H1 124.8(19) . . ?
C7 C2 C1 106.92(18) . . ?
C3 C2 C1 135.3(2) . . ?
C3 C2 C7 117.8(2) . . ?
C1 C15 H15 105.4 . . ?
C1 C15 C16 114.49(16) . . ?
C1 C15 C22 112.43(18) . . ?
C16 C15 H15 105.4 . . ?
C22 C15 H15 105.4 . . ?
C22 C15 C16 112.73(16) . . ?
C2 C1 C15 128.93(18) . . ?
C8 C1 C2 106.63(19) . . ?
C8 C1 C15 124.4(2) . . ?
C17 C16 C15 121.26(19) . . ?
C21 C16 C15 120.59(19) . . ?
C21 C16 C17 117.9(2) . . ?
N1 C7 C2 107.66(19) . . ?
N1 C7 C6 129.3(2) . . ?
C6 C7 C2 123.1(2) . . ?
C26 C22 C15 124.7(2) . . ?
C26 C22 C23 112.5(2) . . ?
C23 C22 C15 122.9(2) . . ?
N1 C8 C1 109.2(2) . . ?
N1 C8 C9 119.76(18) . . ?
C1 C8 C9 131.0(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17 119.6 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3 120.5 . . ?
C7 C6 H6 121.4 . . ?
C5 C6 C7 117.3(2) . . ?
C5 C6 H6 121.4 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.7 . . ?
O1 C25 C26 126.7(3) . . ?
O1 C25 C24 124.2(3) . . ?
C26 C25 C24 109.2(2) . . ?
C16 C21 H21 119.5 . . ?
C16 C21 C20 121.0(2) . . ?
C20 C21 H21 119.5 . . ?
C14 C9 C8 121.9(2) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 C14 118.3(3) . . ?
C6 C5 H5 119.4 . . ?
C6 C5 C4 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C22 C26 C25 109.2(2) . . ?
C22 C26 C28 127.8(3) . . ?
C22 C26 C28A 124.0(4) . . ?
C25 C26 C28 121.1(2) . . ?
C25 C26 C28A 112.1(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C22 C23 C24 103.9(2) . . ?
C22 C23 H23A 109.2(16) . . ?
C22 C23 H23B 113(3) . . ?
C24 C23 H23A 107.5(17) . . ?
C24 C23 H23B 117(3) . . ?
H23A C23 H23B 105(3) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 C26 110.8(3) . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C25 C24 C23 104.7(2) . . ?
C25 C24 H24 102.6 . . ?
C23 C24 H24 102.6 . . ?
C27 C24 C25 121.7(4) . . ?
C27 C24 C23 119.5(4) . . ?
C27 C24 H24 102.6 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.4 . . ?
H30A C30 H30B 108.2 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C31 C30 C29 109.9(6) . . ?
C28 C29 C30 108.9(5) . . ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C28A H28C 111.4 . . ?
C26 C28A H28D 111.4 . . ?
C26 C28A C29A 101.7(8) . . ?
H28C C28A H28D 109.3 . . ?
C29A C28A H28C 111.4 . . ?
C29A C28A H28D 111.4 . . ?
C28A C29A H29C 110.7 . . ?
C28A C29A H29D 110.7 . . ?
C28A C29A C31A 105.0(14) . . ?
H29C C29A H29D 108.8 . . ?
C31A C29A H29C 110.7 . . ?
C31A C29A H29D 110.7 . . ?
C29A C31A H31D 113.0 . . ?
C29A C31A H31E 113.0 . . ?
H31D C31A H31E 110.4 . . ?
C30A C31A C29A 93.7(12) . . ?
C30A C31A H31D 113.0 . . ?
C30A C31A H31E 113.0 . . ?
C31A C30A H30C 109.5 . . ?
C31A C30A H30D 109.5 . . ?
C31A C30A H30E 109.5 . . ?
H30C C30A H30D 109.5 . . ?
H30C C30A H30E 109.5 . . ?
H30D C30A H30E 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
N1 C7 C6 C5 -178.9(2) . . . . ?
N1 C8 C9 C14 -136.6(2) . . . . ?
N1 C8 C9 C10 42.5(3) . . . . ?
O1 C25 C26 C22 -175.6(3) . . . . ?
O1 C25 C26 C28 18.8(5) . . . . ?
O1 C25 C26 C28A -34.4(6) . . . . ?
O1 C25 C24 C23 173.4(3) . . . . ?
O1 C25 C24 C27 -47.1(7) . . . . ?
C2 C1 C8 N1 1.1(2) . . . . ?
C2 C1 C8 C9 178.3(2) . . . . ?
C2 C7 C6 C5 0.7(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C15 C1 C8 N1 -175.82(18) . . . . ?
C15 C1 C8 C9 1.4(4) . . . . ?
C15 C16 C17 C18 174.8(2) . . . . ?
C15 C16 C21 C20 -175.7(3) . . . . ?
C15 C22 C26 C25 179.3(2) . . . . ?
C15 C22 C26 C28 -16.4(5) . . . . ?
C15 C22 C26 C28A 43.7(7) . . . . ?
C15 C22 C23 C24 176.3(3) . . . . ?
C1 C2 C7 N1 -0.7(2) . . . . ?
C1 C2 C7 C6 179.58(19) . . . . ?
C1 C2 C3 C4 179.7(2) . . . . ?
C1 C15 C16 C17 25.3(3) . . . . ?
C1 C15 C16 C21 -160.6(2) . . . . ?
C1 C15 C22 C26 -114.8(3) . . . . ?
C1 C15 C22 C23 64.8(3) . . . . ?
C1 C8 C9 C14 46.4(4) . . . . ?
C1 C8 C9 C10 -134.4(3) . . . . ?
C16 C15 C1 C2 58.2(3) . . . . ?
C16 C15 C1 C8 -125.6(2) . . . . ?
C16 C15 C22 C26 113.9(3) . . . . ?
C16 C15 C22 C23 -66.4(3) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C16 C21 C20 C19 0.7(5) . . . . ?
C7 N1 C8 C1 -1.6(2) . . . . ?
C7 N1 C8 C9 -179.22(19) . . . . ?
C7 C2 C1 C15 176.52(19) . . . . ?
C7 C2 C1 C8 -0.2(2) . . . . ?
C7 C2 C3 C4 0.0(3) . . . . ?
C7 C6 C5 C4 -0.3(4) . . . . ?
C22 C15 C1 C2 -72.2(3) . . . . ?
C22 C15 C1 C8 104.0(2) . . . . ?
C22 C15 C16 C17 155.5(2) . . . . ?
C22 C15 C16 C21 -30.4(3) . . . . ?
C22 C26 C28 C29 115.5(4) . . . . ?
C22 C26 C28A C29A -115.5(7) . . . . ?
C22 C23 C24 C25 6.6(5) . . . . ?
C22 C23 C24 C27 -134.0(5) . . . . ?
C8 N1 C7 C2 1.5(2) . . . . ?
C8 N1 C7 C6 -178.9(2) . . . . ?
C8 C9 C14 C13 -178.7(2) . . . . ?
C8 C9 C10 C11 -179.9(3) . . . . ?
C17 C16 C21 C20 -1.5(4) . . . . ?
C17 C18 C19 C20 -1.6(5) . . . . ?
C3 C2 C1 C15 -3.3(4) . . . . ?
C3 C2 C1 C8 -180.0(2) . . . . ?
C3 C2 C7 N1 179.07(18) . . . . ?
C3 C2 C7 C6 -0.6(3) . . . . ?
C6 C5 C4 C3 -0.4(4) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C25 C26 C28 C29 -81.9(4) . . . . ?
C25 C26 C28A C29A 110.0(7) . . . . ?
C21 C16 C17 C18 0.7(3) . . . . ?
C9 C14 C13 C12 -1.6(4) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
C14 C9 C10 C11 -0.7(5) . . . . ?
C14 C13 C12 C11 -0.4(6) . . . . ?
C26 C22 C23 C24 -4.0(4) . . . . ?
C26 C25 C24 C23 -7.1(5) . . . . ?
C26 C25 C24 C27 132.4(5) . . . . ?
C26 C28 C29 C30 175.8(5) . . . . ?
C26 C28A C29A C31A -167.4(17) . . . . ?
C23 C22 C26 C25 -0.4(4) . . . . ?
C23 C22 C26 C28 164.0(3) . . . . ?
C23 C22 C26 C28A -135.9(6) . . . . ?
C10 C9 C14 C13 2.1(4) . . . . ?
C13 C12 C11 C10 1.9(7) . . . . ?
C24 C25 C26 C22 4.9(4) . . . . ?
C24 C25 C26 C28 -160.6(3) . . . . ?
C24 C25 C26 C28A 146.2(5) . . . . ?
C31 C30 C29 C28 -171.7(6) . . . . ?
C28A C29A C31A C30A -150.5(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
