# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_hh-8098
_database_code_depnum_ccdc_archive 'CCDC 2132242'
loop_
_audit_author_name
_audit_author_address
'Takahiro Nishimura'
;Osaka City University
Japan
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;

_audit_creation_date             2018-12-21
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
#-----------------------------------------------------------------------------#

_chemical_formula_moiety         'C15 H23 N3 O'
_chemical_formula_sum            'C15 H23 N3 O'
_chemical_formula_weight         261.36

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.847(3)
_cell_length_b                   15.797(3)
_cell_length_c                   23.662(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5924(2)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11172
_cell_measurement_theta_min      2.0135
_cell_measurement_theta_max      27.4855

_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 150(2) K'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             2272
_exptl_special_details           ?

_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7500
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.989

# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω and φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      150(2)
_diffrn_source_power             12.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           250.0000


_diffrn_reflns_number            40477
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.571
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998

_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.000
	     Image width: 0.3000
	        Exp time: 24.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 54.9633
	          2theta: 25.0164
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 24.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 54.9633
	          2theta: 25.0164
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 24.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 54.9633
	          2theta: 25.0164
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 24.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 54.9633
	          2theta: 25.0164
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 24.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 54.9633
	          2theta: 25.0164

;


_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'


#--------- REFINEMENT INFORMATION ------------------

_reflns_number_total             6125
_reflns_number_gt                5266
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1238P)²+6.5299P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6125
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2361
_refine_ls_wR_factor_gt          0.2246
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.774
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.058

_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.
;


#---------ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS-----------
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 0.18098(12) 0.17180(13) 0.45974(8) 0.0337(5) Uani 1 1 d . . . . .
C1 C 0.10812(13) 0.18479(14) 0.48821(10) 0.0284(5) Uani 1 1 d . . . . .
C2 C 0.10549(14) 0.23142(15) 0.53997(10) 0.0310(5) Uani 1 1 d . . . . .
C3 C 0.18041(16) 0.26617(19) 0.55880(13) 0.0428(6) Uani 1 1 d . . . . .
H3A H 0.182(2) 0.296(2) 0.5920(15) 0.056(9) Uiso 1 1 d . . . . .
C4 C 0.25448(18) 0.2555(2) 0.52832(13) 0.0494(7) Uani 1 1 d . . . . .
H4A H 0.303(3) 0.281(3) 0.5389(16) 0.073(11) Uiso 1 1 d . . . . .
C5 C 0.25105(17) 0.2079(2) 0.47993(12) 0.0437(6) Uani 1 1 d . . . . .
H5A H 0.300(2) 0.196(2) 0.4592(13) 0.045(8) Uiso 1 1 d . . . . .
N2 N 0.03749(13) 0.15109(13) 0.46656(9) 0.0325(5) Uani 1 1 d . . . . .
H2N H -0.008(2) 0.164(2) 0.4831(13) 0.049(9) Uiso 1 1 d . . . . .
C6 C 0.03246(15) 0.10205(17) 0.41512(11) 0.0348(5) Uani 1 1 d . . . . .
H6A H 0.0589(14) 0.1339(15) 0.3866(10) 0.018(5) Uiso 1 1 d . . . . .
H6B H 0.0661(17) 0.0511(18) 0.4182(11) 0.033(7) Uiso 1 1 d . . . . .
C7 C -0.06038(16) 0.08384(18) 0.40294(12) 0.0408(6) Uani 1 1 d . . . . .
H7A H -0.0915(18) 0.1417(18) 0.3977(12) 0.038(7) Uiso 1 1 d . . . . .
C8 C -0.07947(18) 0.0365(2) 0.34793(13) 0.0502(7) Uani 1 1 d . . . . .
C9 C -0.1714(2) 0.0141(4) 0.35590(16) 0.0857(14) Uani 1 1 d . . . . .
H9A H -0.186446 -0.035937 0.332826 0.103 Uiso 1 1 calc R U . . .
H9B H -0.207858 0.062051 0.344444 0.103 Uiso 1 1 calc R U . . .
C10 C -0.1831(2) -0.0054(2) 0.41984(16) 0.0634(9) Uani 1 1 d . . . . .
H10A H -0.235164 0.021413 0.434367 0.076 Uiso 1 1 calc R U . . .
H10B H -0.186710 -0.067269 0.426223 0.076 Uiso 1 1 calc R U . . .
C11 C -0.1061(2) 0.0309(2) 0.44899(13) 0.0494(7) Uani 1 1 d . . . . .
H11A H -0.061(3) -0.015(3) 0.4626(16) 0.077(12) Uiso 1 1 d . . . . .
H11B H -0.121(2) 0.072(3) 0.4830(16) 0.071(11) Uiso 1 1 d . . . . .
C12 C -0.0713(3) 0.0949(3) 0.29649(14) 0.0751(11) Uani 1 1 d . . . . .
H12A H -0.013067 0.115230 0.293513 0.113 Uiso 1 1 calc R U . . .
H12B H -0.109453 0.143339 0.300923 0.113 Uiso 1 1 calc R U . . .
H12C H -0.086293 0.063631 0.262171 0.113 Uiso 1 1 calc R U . . .
C13 C -0.0224(3) -0.0395(2) 0.33983(16) 0.0663(10) Uani 1 1 d . . . . .
H13A H -0.020946 -0.072846 0.374746 0.100 Uiso 1 1 calc R U . . .
H13B H 0.034713 -0.020232 0.330579 0.100 Uiso 1 1 calc R U . . .
H13C H -0.044112 -0.074617 0.308927 0.100 Uiso 1 1 calc R U . . .
C14 C 0.02463(15) 0.23993(16) 0.57207(11) 0.0354(5) Uani 1 1 d . . . . .
O1 O -0.04429(11) 0.22071(15) 0.55118(9) 0.0503(5) Uani 1 1 d . . . . .
N3 N 0.02860(15) 0.26775(15) 0.62509(10) 0.0399(5) Uani 1 1 d . . . . .
H3N H 0.071(2) 0.280(2) 0.6402(15) 0.055(10) Uiso 1 1 d . . . . .
C15 C -0.0473(2) 0.2759(2) 0.65892(14) 0.0563(8) Uani 1 1 d . . . . .
H15A H -0.082543 0.321428 0.643610 0.085 Uiso 1 1 calc R U . . .
H15B H -0.031920 0.289202 0.698032 0.085 Uiso 1 1 calc R U . . .
H15C H -0.078811 0.222505 0.657968 0.085 Uiso 1 1 calc R U . . .
N4 N 0.15835(13) 0.17796(13) 0.20896(9) 0.0358(5) Uani 1 1 d . . . . .
C16 C 0.16913(14) 0.10557(14) 0.23785(10) 0.0294(5) Uani 1 1 d . . . . .
C17 C 0.20748(14) 0.10436(14) 0.29237(10) 0.0298(5) Uani 1 1 d . . . . .
C18 C 0.23457(16) 0.18082(16) 0.31424(11) 0.0358(5) Uani 1 1 d . . . . .
H18A H 0.2647(17) 0.1809(18) 0.3496(12) 0.035(7) Uiso 1 1 d . . . . .
C19 C 0.22540(18) 0.25516(17) 0.28413(12) 0.0426(6) Uani 1 1 d . . . . .
H19A H 0.244(2) 0.306(2) 0.2981(13) 0.048(8) Uiso 1 1 d . . . . .
C20 C 0.18647(18) 0.24991(16) 0.23230(12) 0.0417(6) Uani 1 1 d . . . . .
H20A H 0.1788(19) 0.296(2) 0.2094(13) 0.047(8) Uiso 1 1 d . . . . .
N5 N 0.14104(14) 0.03367(14) 0.21364(9) 0.0347(5) Uani 1 1 d . . . . .
H5N H 0.1517(17) -0.0124(19) 0.2289(12) 0.034(7) Uiso 1 1 d . . . . .
C21 C 0.110(2) 0.037(2) 0.1571(19) 0.044(3) Uani 0.55 1 d . . P A 1
H21A H 0.151262 0.067473 0.133252 0.053 Uiso 0.55 1 calc R U P A 1
H21B H 0.056730 0.070246 0.156771 0.053 Uiso 0.55 1 calc R U P A 1
C22 C 0.0925(17) -0.0520(15) 0.1306(7) 0.066(3) Uani 0.55 1 d . . P A 1
H22A H 0.146362 -0.083960 0.135918 0.079 Uiso 0.55 1 calc R U P A 1
C23 C 0.0237(5) -0.1096(5) 0.1566(4) 0.0670(16) Uani 0.55 1 d . . P A 1
C24 C 0.0081(16) -0.1760(12) 0.1111(11) 0.101(6) Uani 0.55 1 d . . P A 1
H24A H -0.048311 -0.202216 0.115277 0.121 Uiso 0.55 1 calc R U P A 1
H24B H 0.051696 -0.220817 0.112013 0.121 Uiso 0.55 1 calc R U P A 1
C25 C 0.0139(7) -0.1223(7) 0.0550(5) 0.105(3) Uani 0.55 1 d . . P A 1
H25A H 0.033065 -0.158079 0.023177 0.126 Uiso 0.55 1 calc R U P A 1
H25B H -0.041772 -0.097834 0.045407 0.126 Uiso 0.55 1 calc R U P A 1
C26 C 0.0773(8) -0.0528(7) 0.0668(4) 0.084(2) Uani 0.55 1 d . . P A 1
H26A H 0.054956 0.002569 0.054199 0.100 Uiso 0.55 1 calc R U P A 1
H26B H 0.130741 -0.064080 0.046495 0.100 Uiso 0.55 1 calc R U P A 1
C27 C -0.0537(4) -0.0542(5) 0.1653(4) 0.078(2) Uani 0.55 1 d . . P A 1
H27A H -0.100278 -0.088830 0.179757 0.118 Uiso 0.55 1 calc R U P A 1
H27B H -0.070125 -0.028741 0.129191 0.118 Uiso 0.55 1 calc R U P A 1
H27C H -0.040557 -0.009424 0.192560 0.118 Uiso 0.55 1 calc R U P A 1
C28 C 0.0500(5) -0.1540(5) 0.2105(4) 0.079(2) Uani 0.55 1 d . . P A 1
H28A H 0.048510 -0.113714 0.241992 0.118 Uiso 0.55 1 calc R U P A 1
H28B H 0.107370 -0.176149 0.206178 0.118 Uiso 0.55 1 calc R U P A 1
H28C H 0.011095 -0.200818 0.218233 0.118 Uiso 0.55 1 calc R U P A 1
C29 C 0.21807(15) 0.02294(15) 0.32377(10) 0.0335(5) Uani 1 1 d . . . . .
O2 O 0.21942(14) -0.04577(11) 0.29900(8) 0.0460(5) Uani 1 1 d . . . . .
N6 N 0.22640(14) 0.02775(15) 0.38009(9) 0.0388(5) Uani 1 1 d . . . . .
H6N H 0.2150(17) 0.071(2) 0.3961(12) 0.033(7) Uiso 1 1 d . . . . .
C30 C 0.2321(2) -0.0489(2) 0.41340(13) 0.0494(7) Uani 1 1 d . . . . .
H30A H 0.244(3) -0.032(3) 0.4506(18) 0.075(12) Uiso 1 1 d . . . . .
H30B H 0.280(2) -0.083(2) 0.3994(15) 0.060(10) Uiso 1 1 d . . . . .
H30C H 0.179(3) -0.077(3) 0.4137(16) 0.074(12) Uiso 1 1 d . . . . .
C22B C 0.078(2) -0.0617(19) 0.1463(10) 0.066(3) Uani 0.45 1 d . . P A 2
H22B H 0.131510 -0.094357 0.141325 0.079 Uiso 0.45 1 calc R U P A 2
C23B C 0.0249(6) -0.0615(5) 0.0871(4) 0.0670(16) Uani 0.45 1 d . . P A 2
C24B C -0.008(2) -0.1522(15) 0.0923(15) 0.101(6) Uani 0.45 1 d . . P A 2
H24C H -0.057638 -0.159958 0.067501 0.121 Uiso 0.45 1 calc R U P A 2
H24D H 0.036386 -0.192542 0.080137 0.121 Uiso 0.45 1 calc R U P A 2
C25B C -0.0299(9) -0.1678(8) 0.1477(5) 0.105(3) Uani 0.45 1 d . . P A 2
H25C H -0.016867 -0.226968 0.158501 0.126 Uiso 0.45 1 calc R U P A 2
H25D H -0.090636 -0.156929 0.154170 0.126 Uiso 0.45 1 calc R U P A 2
C26B C 0.0277(9) -0.1020(8) 0.1824(5) 0.084(2) Uani 0.45 1 d . . P A 2
H26C H -0.008549 -0.060764 0.202492 0.100 Uiso 0.45 1 calc R U P A 2
H26D H 0.061979 -0.132633 0.210785 0.100 Uiso 0.45 1 calc R U P A 2
C27B C -0.0465(5) 0.0024(5) 0.0842(3) 0.067(2) Uani 0.45 1 d . . P A 2
H27D H -0.081851 -0.009603 0.051203 0.100 Uiso 0.45 1 calc R U P A 2
H27E H -0.023071 0.059579 0.081054 0.100 Uiso 0.45 1 calc R U P A 2
H27F H -0.080759 -0.001633 0.118621 0.100 Uiso 0.45 1 calc R U P A 2
C28B C 0.0855(9) -0.0490(11) 0.0370(5) 0.115(6) Uani 0.45 1 d . . P A 2
H28F H 0.134939 -0.085545 0.041850 0.173 Uiso 0.45 1 calc R U P A 2
H28D H 0.103643 0.010303 0.035528 0.173 Uiso 0.45 1 calc R U P A 2
H28E H 0.056590 -0.063689 0.001753 0.173 Uiso 0.45 1 calc R U P A 2
C21B C 0.097(3) 0.025(3) 0.159(2) 0.044(3) Uani 0.45 1 d . . P A 2
H21C H 0.044150 0.058228 0.159960 0.053 Uiso 0.45 1 calc R U P A 2
H21D H 0.133172 0.048668 0.128593 0.053 Uiso 0.45 1 calc R U P A 2




#--------------MOLECULAR GEOMETRY------------------
_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 C5 1.336(3) . ?
N1 C1 1.353(3) . ?
C1 N2 1.341(3) . ?
C1 C2 1.430(3) . ?
C2 C3 1.382(3) . ?
C2 C14 1.496(3) . ?
C3 C4 1.388(4) . ?
C3 H3A 0.92(3) . ?
C4 C5 1.371(4) . ?
C4 H4A 0.90(4) . ?
C5 H5A 0.94(3) . ?
N2 C6 1.445(3) . ?
N2 H2N 0.84(3) . ?
C6 C7 1.527(3) . ?
C6 H6A 0.94(2) . ?
C6 H6B 0.97(3) . ?
C7 C8 1.532(4) . ?
C7 C11 1.553(4) . ?
C7 H7A 1.05(3) . ?
C8 C9 1.511(5) . ?
C8 C13 1.515(5) . ?
C8 C12 1.533(5) . ?
C9 C10 1.555(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.514(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 1.08(4) . ?
C11 H11B 1.06(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O1 1.237(3) . ?
C14 N3 1.331(3) . ?
N3 C15 1.451(4) . ?
N3 H3N 0.79(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N4 C20 1.340(3) . ?
N4 C16 1.343(3) . ?
C16 N5 1.348(3) . ?
C16 C17 1.426(3) . ?
C17 C18 1.382(3) . ?
C17 C29 1.495(3) . ?
C18 C19 1.381(4) . ?
C18 H18A 0.96(3) . ?
C19 C20 1.375(4) . ?
C19 H19A 0.92(3) . ?
C20 H20A 0.92(3) . ?
N5 C21 1.43(5) . ?
N5 C21B 1.48(6) . ?
N5 H5N 0.83(3) . ?
C21 C22 1.57(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C26 1.53(2) . ?
C22 C23 1.549(19) . ?
C22 H22A 1.0000 . ?
C23 C28 1.513(11) . ?
C23 C27 1.520(12) . ?
C23 C24 1.52(2) . ?
C24 C25 1.58(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.514(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O2 1.234(3) . ?
C29 N6 1.341(3) . ?
N6 C30 1.448(4) . ?
N6 H6N 0.80(3) . ?
C30 H30A 0.94(4) . ?
C30 H30B 0.99(4) . ?
C30 H30C 0.95(4) . ?
C22B C26B 1.33(2) . ?
C22B C21B 1.44(5) . ?
C22B C23B 1.63(3) . ?
C22B H22B 1.0000 . ?
C23B C27B 1.518(13) . ?
C23B C24B 1.53(3) . ?
C23B C28B 1.538(18) . ?
C24B C25B 1.38(4) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.609(14) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?

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
C5 N1 C1 117.8(2) . . ?
N2 C1 N1 117.5(2) . . ?
N2 C1 C2 120.5(2) . . ?
N1 C1 C2 122.0(2) . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 C14 122.5(2) . . ?
C1 C2 C14 120.4(2) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3A 121(2) . . ?
C4 C3 H3A 119(2) . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 H4A 121(2) . . ?
C3 C4 H4A 121(2) . . ?
N1 C5 C4 124.4(2) . . ?
N1 C5 H5A 114.3(19) . . ?
C4 C5 H5A 121.1(19) . . ?
C1 N2 C6 125.5(2) . . ?
C1 N2 H2N 116(2) . . ?
C6 N2 H2N 118(2) . . ?
N2 C6 C7 108.3(2) . . ?
N2 C6 H6A 107.1(14) . . ?
C7 C6 H6A 113.2(14) . . ?
N2 C6 H6B 110.6(16) . . ?
C7 C6 H6B 112.8(16) . . ?
H6A C6 H6B 105(2) . . ?
C6 C7 C8 116.3(2) . . ?
C6 C7 C11 114.7(2) . . ?
C8 C7 C11 103.9(2) . . ?
C6 C7 H7A 108.2(16) . . ?
C8 C7 H7A 103.4(15) . . ?
C11 C7 H7A 109.5(16) . . ?
C9 C8 C13 114.0(3) . . ?
C9 C8 C7 101.4(3) . . ?
C13 C8 C7 112.1(3) . . ?
C9 C8 C12 108.7(3) . . ?
C13 C8 C12 109.1(3) . . ?
C7 C8 C12 111.3(3) . . ?
C8 C9 C10 106.4(3) . . ?
C8 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.6 . . ?
C11 C10 C9 105.8(3) . . ?
C11 C10 H10A 110.6 . . ?
C9 C10 H10A 110.6 . . ?
C11 C10 H10B 110.6 . . ?
C9 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C10 C11 C7 105.1(2) . . ?
C10 C11 H11A 115(2) . . ?
C7 C11 H11A 105(2) . . ?
C10 C11 H11B 113(2) . . ?
C7 C11 H11B 108(2) . . ?
H11A C11 H11B 110(3) . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 N3 120.0(2) . . ?
O1 C14 C2 122.1(2) . . ?
N3 C14 C2 117.9(2) . . ?
C14 N3 C15 120.7(2) . . ?
C14 N3 H3N 123(3) . . ?
C15 N3 H3N 116(3) . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 N4 C16 118.0(2) . . ?
N4 C16 N5 117.3(2) . . ?
N4 C16 C17 121.7(2) . . ?
N5 C16 C17 120.9(2) . . ?
C18 C17 C16 117.3(2) . . ?
C18 C17 C29 122.1(2) . . ?
C16 C17 C29 120.6(2) . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18A 119.9(17) . . ?
C17 C18 H18A 118.7(17) . . ?
C20 C19 C18 117.1(2) . . ?
C20 C19 H19A 121(2) . . ?
C18 C19 H19A 122(2) . . ?
N4 C20 C19 124.6(2) . . ?
N4 C20 H20A 113(2) . . ?
C19 C20 H20A 123(2) . . ?
C16 N5 C21 118.7(12) . . ?
C16 N5 C21B 127.3(16) . . ?
C16 N5 H5N 119.1(19) . . ?
C21 N5 H5N 121(2) . . ?
C21B N5 H5N 113(3) . . ?
N5 C21 C22 114(3) . . ?
N5 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N5 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C26 C22 C23 106.1(15) . . ?
C26 C22 C21 115.5(19) . . ?
C23 C22 C21 120(2) . . ?
C26 C22 H22A 104.7 . . ?
C23 C22 H22A 104.7 . . ?
C21 C22 H22A 104.7 . . ?
C28 C23 C27 112.0(8) . . ?
C28 C23 C24 108.8(9) . . ?
C27 C23 C24 111.1(10) . . ?
C28 C23 C22 114.4(10) . . ?
C27 C23 C22 106.4(12) . . ?
C24 C23 C22 103.7(16) . . ?
C23 C24 C25 102.5(13) . . ?
C23 C24 H24A 111.3 . . ?
C25 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
C25 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C26 C25 C24 105.9(11) . . ?
C26 C25 H25A 110.6 . . ?
C24 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 C22 107.0(11) . . ?
C25 C26 H26A 110.3 . . ?
C22 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
C22 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 N6 121.3(2) . . ?
O2 C29 C17 121.5(2) . . ?
N6 C29 C17 117.1(2) . . ?
C29 N6 C30 120.0(2) . . ?
C29 N6 H6N 120(2) . . ?
C30 N6 H6N 118(2) . . ?
N6 C30 H30A 106(2) . . ?
N6 C30 H30B 108(2) . . ?
H30A C30 H30B 108(3) . . ?
N6 C30 H30C 110(2) . . ?
H30A C30 H30C 108(3) . . ?
H30B C30 H30C 116(3) . . ?
C26B C22B C21B 117(3) . . ?
C26B C22B C23B 104(2) . . ?
C21B C22B C23B 107(3) . . ?
C26B C22B H22B 109.7 . . ?
C21B C22B H22B 109.7 . . ?
C23B C22B H22B 109.7 . . ?
C27B C23B C24B 111.9(13) . . ?
C27B C23B C28B 110.3(9) . . ?
C24B C23B C28B 113.2(17) . . ?
C27B C23B C22B 115.0(15) . . ?
C24B C23B C22B 96.0(15) . . ?
C28B C23B C22B 109.9(12) . . ?
C25B C24B C23B 109(2) . . ?
C25B C24B H24C 109.8 . . ?
C23B C24B H24C 109.8 . . ?
C25B C24B H24D 109.8 . . ?
C23B C24B H24D 109.8 . . ?
H24C C24B H24D 108.3 . . ?
C24B C25B C26B 103.1(15) . . ?
C24B C25B H25C 111.1 . . ?
C26B C25B H25C 111.1 . . ?
C24B C25B H25D 111.1 . . ?
C26B C25B H25D 111.1 . . ?
H25C C25B H25D 109.1 . . ?
C22B C26B C25B 108.7(15) . . ?
C22B C26B H26C 109.9 . . ?
C25B C26B H26C 109.9 . . ?
C22B C26B H26D 109.9 . . ?
C25B C26B H26D 109.9 . . ?
H26C C26B H26D 108.3 . . ?
C23B C27B H27D 109.5 . . ?
C23B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C23B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C23B C28B H28F 109.5 . . ?
C23B C28B H28D 109.5 . . ?
H28F C28B H28D 109.5 . . ?
C23B C28B H28E 109.5 . . ?
H28F C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C22B C21B N5 112(3) . . ?
C22B C21B H21C 109.3 . . ?
N5 C21B H21C 109.3 . . ?
C22B C21B H21D 109.3 . . ?
N5 C21B H21D 109.3 . . ?
H21C C21B H21D 107.9 . . ?

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
C5 N1 C1 N2 177.5(2) . . . . ?
C5 N1 C1 C2 -3.4(4) . . . . ?
N2 C1 C2 C3 -178.3(2) . . . . ?
N1 C1 C2 C3 2.7(4) . . . . ?
N2 C1 C2 C14 2.8(3) . . . . ?
N1 C1 C2 C14 -176.2(2) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C14 C2 C3 C4 178.8(3) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C1 N1 C5 C4 1.6(4) . . . . ?
C3 C4 C5 N1 0.8(5) . . . . ?
N1 C1 N2 C6 -0.2(4) . . . . ?
C2 C1 N2 C6 -179.2(2) . . . . ?
C1 N2 C6 C7 -174.3(2) . . . . ?
N2 C6 C7 C8 176.6(2) . . . . ?
N2 C6 C7 C11 -61.8(3) . . . . ?
C6 C7 C8 C9 168.8(3) . . . . ?
C11 C7 C8 C9 41.6(3) . . . . ?
C6 C7 C8 C13 46.8(4) . . . . ?
C11 C7 C8 C13 -80.4(3) . . . . ?
C6 C7 C8 C12 -75.7(3) . . . . ?
C11 C7 C8 C12 157.1(3) . . . . ?
C13 C8 C9 C10 84.9(4) . . . . ?
C7 C8 C9 C10 -35.8(4) . . . . ?
C12 C8 C9 C10 -153.2(3) . . . . ?
C8 C9 C10 C11 16.5(5) . . . . ?
C9 C10 C11 C7 9.7(4) . . . . ?
C6 C7 C11 C10 -160.2(3) . . . . ?
C8 C7 C11 C10 -32.1(3) . . . . ?
C3 C2 C14 O1 168.3(3) . . . . ?
C1 C2 C14 O1 -12.8(4) . . . . ?
C3 C2 C14 N3 -12.9(4) . . . . ?
C1 C2 C14 N3 166.0(2) . . . . ?
O1 C14 N3 C15 0.0(4) . . . . ?
C2 C14 N3 C15 -178.8(3) . . . . ?
C20 N4 C16 N5 -179.5(2) . . . . ?
C20 N4 C16 C17 1.4(3) . . . . ?
N4 C16 C17 C18 -1.0(3) . . . . ?
N5 C16 C17 C18 -180.0(2) . . . . ?
N4 C16 C17 C29 179.5(2) . . . . ?
N5 C16 C17 C29 0.5(3) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C29 C17 C18 C19 178.9(2) . . . . ?
C17 C18 C19 C20 1.5(4) . . . . ?
C16 N4 C20 C19 -0.4(4) . . . . ?
C18 C19 C20 N4 -1.1(4) . . . . ?
N4 C16 N5 C21 6.3(18) . . . . ?
C17 C16 N5 C21 -174.7(18) . . . . ?
N4 C16 N5 C21B -2(2) . . . . ?
C17 C16 N5 C21B 177(2) . . . . ?
C16 N5 C21 C22 170.9(16) . . . . ?
N5 C21 C22 C26 -167(2) . . . . ?
N5 C21 C22 C23 64(3) . . . . ?
C26 C22 C23 C28 149.9(13) . . . . ?
C21 C22 C23 C28 -77(3) . . . . ?
C26 C22 C23 C27 -85.8(17) . . . . ?
C21 C22 C23 C27 47(3) . . . . ?
C26 C22 C23 C24 31.5(19) . . . . ?
C21 C22 C23 C24 164(2) . . . . ?
C28 C23 C24 C25 -160.6(10) . . . . ?
C27 C23 C24 C25 75.6(16) . . . . ?
C22 C23 C24 C25 -38.4(17) . . . . ?
C23 C24 C25 C26 32.1(16) . . . . ?
C24 C25 C26 C22 -12.8(18) . . . . ?
C23 C22 C26 C25 -11(2) . . . . ?
C21 C22 C26 C25 -146(2) . . . . ?
C18 C17 C29 O2 -156.7(2) . . . . ?
C16 C17 C29 O2 22.7(3) . . . . ?
C18 C17 C29 N6 23.0(3) . . . . ?
C16 C17 C29 N6 -157.5(2) . . . . ?
O2 C29 N6 C30 -3.8(4) . . . . ?
C17 C29 N6 C30 176.5(2) . . . . ?
C26B C22B C23B C27B 77(2) . . . . ?
C21B C22B C23B C27B -47(3) . . . . ?
C26B C22B C23B C24B -41(3) . . . . ?
C21B C22B C23B C24B -165(3) . . . . ?
C26B C22B C23B C28B -158.3(19) . . . . ?
C21B C22B C23B C28B 78(3) . . . . ?
C27B C23B C24B C25B -80.1(18) . . . . ?
C28B C23B C24B C25B 154.5(15) . . . . ?
C22B C23B C24B C25B 40(2) . . . . ?
C23B C24B C25B C26B -25(2) . . . . ?
C21B C22B C26B C25B 146(3) . . . . ?
C23B C22B C26B C25B 29(3) . . . . ?
C24B C25B C26B C22B -4(2) . . . . ?
C26B C22B C21B N5 61(4) . . . . ?
C23B C22B C21B N5 177(2) . . . . ?
C16 N5 C21B C22B 179(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2N O1 0.84(3) 1.93(3) 2.626(3) 139(3) . yes
N3 H3N N4 0.79(4) 2.23(4) 2.984(3) 159(3) 8_566 yes
C19 H19A O2 0.92(3) 2.41(3) 3.283(3) 159(3) 7_665 yes
N5 H5N O2 0.83(3) 2.04(3) 2.683(3) 133(3) . yes
N6 H6N N1 0.80(3) 2.26(3) 3.041(3) 166(3) . yes
####################################################################### 
# 
# 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_tk2083
_database_code_depnum_ccdc_archive 'CCDC 2132243'
loop_
_audit_author_name
_audit_author_address
'Takahiro Nishimura'
;Osaka City University
Japan
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-04-04 downloaded from the CCDC.
;

_audit_creation_date             2021-6-10
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
#-----------------------------------------------------------------------------#

_chemical_formula_moiety         'C25 H29 N3 O S'
_chemical_formula_sum            'C25 H29 N3 O S'
_chemical_formula_weight         419.57

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'

_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'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.764(3)
_cell_length_b                   15.357(5)
_cell_length_c                   18.436(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2198.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6270
_cell_measurement_theta_min      2.5771
_cell_measurement_theta_max      27.4662

_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 100(2) K'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             896
_exptl_special_details           ?

_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9069
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.987

# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       ω
_diffrn_measurement_device       'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_device_details 'AFC11 (Right): Eulerian 3 circle'
_diffrn_detector_area_resol_mean 7.111
_diffrn_ambient_temperature      100(2)
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_source_current           24.0000


_diffrn_reflns_number            22594
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.577
_diffrn_reflns_theta_max         27.451
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 55.0061
	          2theta: -25.3157
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 55.0061
	          2theta: -25.3157
scan:
	Number of images: 360
	           Slice: -115.0000 - 65.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 55.0061
	          2theta: -25.3157

;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'



#--------- REFINEMENT INFORMATION ------------------
_reflns_number_total             4988
_reflns_number_gt                4440
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4988
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_refine_ls_abs_structure_details 
;
 Flack x determined using 1581 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(5)
_chemical_absolute_configuration ad

_refine_diff_density_max         0.215
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.042

_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.
;



#---------ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS-----------
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
S1 S 0.82487(8) 0.88206(4) 0.08002(3) 0.02362(15) Uani 1 1 d . . . . .
C1 C 0.7810(3) 0.77080(14) 0.08749(12) 0.0197(5) Uani 1 1 d . . . . .
C2 C 0.6130(3) 0.73400(17) 0.06220(13) 0.0247(5) Uani 1 1 d . . . . .
H2A H 0.518(4) 0.7736(18) 0.0744(15) 0.031(7) Uiso 1 1 d . . . . .
H2B H 0.614(3) 0.7244(18) 0.0108(14) 0.027(7) Uiso 1 1 d . . . . .
C3 C 0.5821(3) 0.64771(16) 0.10136(13) 0.0239(5) Uani 1 1 d . . . . .
H3A H 0.554(3) 0.6593(16) 0.1562(14) 0.024(7) Uiso 1 1 d . . . . .
H3B H 0.483(3) 0.6203(17) 0.0825(14) 0.023(6) Uiso 1 1 d . . . . .
C4 C 0.7389(3) 0.58827(15) 0.09392(12) 0.0198(5) Uani 1 1 d . . . . .
H4A H 0.767(3) 0.5833(13) 0.0409(11) 0.005(5) Uiso 1 1 d . . . . .
C5 C 0.9027(3) 0.62619(14) 0.13161(12) 0.0180(4) Uani 1 1 d . . . . .
C6 C 0.9098(3) 0.72479(14) 0.11993(11) 0.0172(5) Uani 1 1 d . . . . .
C7 C 1.0504(3) 0.78103(14) 0.14307(12) 0.0181(5) Uani 1 1 d . . . . .
C8 C 1.2022(3) 0.76193(16) 0.18145(12) 0.0208(5) Uani 1 1 d . . . . .
H8A H 1.234(3) 0.7036(18) 0.1945(12) 0.023(6) Uiso 1 1 d . . . . .
C9 C 1.3142(3) 0.82779(15) 0.20084(12) 0.0235(5) Uani 1 1 d . . . . .
H9A H 1.422(3) 0.8114(16) 0.2280(13) 0.024(7) Uiso 1 1 d . . . . .
C10 C 1.2799(3) 0.91454(17) 0.18232(13) 0.0268(6) Uani 1 1 d . . . . .
H10A H 1.366(4) 0.9592(18) 0.1991(13) 0.032(7) Uiso 1 1 d . . . . .
C11 C 1.1341(3) 0.93578(15) 0.14362(13) 0.0258(5) Uani 1 1 d . . . . .
H11A H 1.111(3) 0.9928(18) 0.1286(15) 0.036(8) Uiso 1 1 d . . . . .
C12 C 1.0204(3) 0.86941(15) 0.12477(12) 0.0207(5) Uani 1 1 d . . . . .
C13 C 0.9001(3) 0.60728(17) 0.21369(13) 0.0228(5) Uani 1 1 d . . . . .
H13A H 0.791(3) 0.6279(16) 0.2375(13) 0.021(6) Uiso 1 1 d . . . . .
H13B H 0.991(4) 0.6367(19) 0.2390(15) 0.036(8) Uiso 1 1 d . . . . .
H13C H 0.918(3) 0.5444(17) 0.2235(12) 0.019(6) Uiso 1 1 d . . . . .
C14 C 1.0615(3) 0.58343(17) 0.09666(15) 0.0241(5) Uani 1 1 d . . . . .
H14A H 1.168(4) 0.6022(16) 0.1193(14) 0.030(7) Uiso 1 1 d . . . . .
H14B H 1.055(3) 0.5218(19) 0.1013(14) 0.028(7) Uiso 1 1 d . . . . .
H14C H 1.064(3) 0.5977(18) 0.0432(16) 0.034(8) Uiso 1 1 d . . . . .
C15 C 0.6982(3) 0.49647(16) 0.12138(15) 0.0261(5) Uani 1 1 d . . . . .
H15A H 0.659(3) 0.4988(15) 0.1703(13) 0.018(6) Uiso 1 1 d . . . . .
H15B H 0.800(4) 0.4595(16) 0.1220(14) 0.025(7) Uiso 1 1 d . . . . .
N1 N 0.5620(3) 0.45447(14) 0.07989(13) 0.0268(5) Uani 1 1 d . . . . .
H1N H 0.588(4) 0.436(2) 0.0405(17) 0.036(9) Uiso 1 1 d . . . . .
N2 N 0.3922(3) 0.43489(13) 0.18146(11) 0.0240(5) Uani 1 1 d . . . . .
C16 C 0.4202(3) 0.41865(15) 0.11060(12) 0.0197(5) Uani 1 1 d . . . . .
C17 C 0.3042(3) 0.36645(13) 0.06890(12) 0.0188(5) Uani 1 1 d . . . . .
C18 C 0.1738(3) 0.32373(15) 0.10569(13) 0.0242(5) Uani 1 1 d . . . . .
H18A H 0.100(3) 0.2777(17) 0.0788(13) 0.025(6) Uiso 1 1 d . . . . .
C19 C 0.1490(3) 0.33786(18) 0.17929(14) 0.0304(6) Uani 1 1 d . . . . .
H19A H 0.063(4) 0.310(2) 0.2043(16) 0.047(9) Uiso 1 1 d . . . . .
C20 C 0.2583(3) 0.39563(18) 0.21329(14) 0.0294(6) Uani 1 1 d . . . . .
H20A H 0.244(3) 0.4097(16) 0.2632(14) 0.027(7) Uiso 1 1 d . . . . .
C21 C 0.3308(3) 0.35565(14) -0.01073(12) 0.0207(5) Uani 1 1 d . . . . .
O1 O 0.4782(2) 0.35725(11) -0.03803(9) 0.0275(4) Uani 1 1 d . . . . .
N3 N 0.1929(3) 0.34387(12) -0.05381(10) 0.0225(4) Uani 1 1 d . . . . .
C22 C 0.0095(3) 0.36016(17) -0.03686(14) 0.0237(5) Uani 1 1 d . . . . .
H22A H -0.003(4) 0.4050(19) 0.0020(14) 0.032(8) Uiso 1 1 d . . . . .
H22B H -0.042(4) 0.3068(19) -0.0187(14) 0.031(7) Uiso 1 1 d . . . . .
C23 C -0.0641(4) 0.3892(2) -0.10922(15) 0.0359(7) Uani 1 1 d . . . . .
H23A H -0.188(4) 0.3804(18) -0.1107(15) 0.041(8) Uiso 1 1 d . . . . .
H23B H -0.044(4) 0.451(2) -0.1161(17) 0.055(10) Uiso 1 1 d . . . . .
C24 C 0.0371(4) 0.3348(3) -0.16360(15) 0.0414(7) Uani 1 1 d . . . . .
H24A H 0.033(4) 0.3672(19) -0.2124(16) 0.040(8) Uiso 1 1 d . . . . .
H24B H -0.014(5) 0.274(2) -0.1665(18) 0.062(11) Uiso 1 1 d . . . . .
C25 C 0.2190(4) 0.3351(2) -0.13263(14) 0.0359(7) Uani 1 1 d . . . . .
H25A H 0.294(4) 0.3857(19) -0.1473(15) 0.046(9) Uiso 1 1 d . . . . .
H25B H 0.283(4) 0.283(2) -0.1402(15) 0.041(8) Uiso 1 1 d . . . . .




#--------------MOLECULAR GEOMETRY------------------
_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
S1 C12 1.739(2) . ?
S1 C1 1.748(2) . ?
C1 C6 1.363(3) . ?
C1 C2 1.495(3) . ?
C2 C3 1.528(4) . ?
C2 H2A 0.98(3) . ?
C2 H2B 0.96(3) . ?
C3 C4 1.528(3) . ?
C3 H3A 1.05(2) . ?
C3 H3B 0.94(3) . ?
C4 C15 1.531(3) . ?
C4 C5 1.562(3) . ?
C4 H4A 1.00(2) . ?
C5 C6 1.530(3) . ?
C5 C14 1.539(3) . ?
C5 C13 1.541(3) . ?
C6 C7 1.456(3) . ?
C7 C8 1.405(3) . ?
C7 C12 1.418(3) . ?
C8 C9 1.381(3) . ?
C8 H8A 0.96(3) . ?
C9 C10 1.401(4) . ?
C9 H9A 1.00(3) . ?
C10 C11 1.377(4) . ?
C10 H10A 1.01(3) . ?
C11 C12 1.392(3) . ?
C11 H11A 0.94(3) . ?
C13 H13A 1.01(3) . ?
C13 H13B 0.96(3) . ?
C13 H13C 0.99(3) . ?
C14 H14A 0.97(3) . ?
C14 H14B 0.95(3) . ?
C14 H14C 1.01(3) . ?
C15 N1 1.456(3) . ?
C15 H15A 0.95(2) . ?
C15 H15B 0.97(3) . ?
N1 C16 1.354(3) . ?
N1 H1N 0.81(3) . ?
N2 C20 1.337(3) . ?
N2 C16 1.348(3) . ?
C16 C17 1.430(3) . ?
C17 C18 1.384(3) . ?
C17 C21 1.492(3) . ?
C18 C19 1.387(3) . ?
C18 H18A 1.04(3) . ?
C19 C20 1.378(4) . ?
C19 H19A 0.92(3) . ?
C20 H20A 0.95(3) . ?
C21 O1 1.251(3) . ?
C21 N3 1.345(3) . ?
N3 C25 1.473(3) . ?
N3 C22 1.479(3) . ?
C22 C23 1.518(4) . ?
C22 H22A 1.00(3) . ?
C22 H22B 0.97(3) . ?
C23 C24 1.523(4) . ?
C23 H23A 0.97(3) . ?
C23 H23B 0.97(3) . ?
C24 C25 1.524(4) . ?
C24 H24A 1.03(3) . ?
C24 H24B 1.02(4) . ?
C25 H25A 1.01(3) . ?
C25 H25B 0.96(3) . ?

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
C12 S1 C1 91.36(11) . . ?
C6 C1 C2 125.5(2) . . ?
C6 C1 S1 113.47(17) . . ?
C2 C1 S1 120.99(17) . . ?
C1 C2 C3 108.5(2) . . ?
C1 C2 H2A 110.6(16) . . ?
C3 C2 H2A 108.0(16) . . ?
C1 C2 H2B 110.9(17) . . ?
C3 C2 H2B 109.6(16) . . ?
H2A C2 H2B 109(2) . . ?
C4 C3 C2 110.5(2) . . ?
C4 C3 H3A 110.7(14) . . ?
C2 C3 H3A 109.9(14) . . ?
C4 C3 H3B 110.4(15) . . ?
C2 C3 H3B 109.9(16) . . ?
H3A C3 H3B 105(2) . . ?
C3 C4 C15 110.87(19) . . ?
C3 C4 C5 112.69(18) . . ?
C15 C4 C5 111.36(19) . . ?
C3 C4 H4A 107.9(12) . . ?
C15 C4 H4A 107.3(12) . . ?
C5 C4 H4A 106.4(12) . . ?
C6 C5 C14 109.52(18) . . ?
C6 C5 C13 108.97(18) . . ?
C14 C5 C13 109.9(2) . . ?
C6 C5 C4 109.63(18) . . ?
C14 C5 C4 107.88(17) . . ?
C13 C5 C4 110.88(18) . . ?
C1 C6 C7 111.8(2) . . ?
C1 C6 C5 123.2(2) . . ?
C7 C6 C5 125.0(2) . . ?
C8 C7 C12 117.2(2) . . ?
C8 C7 C6 130.7(2) . . ?
C12 C7 C6 112.0(2) . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8A 117.0(15) . . ?
C7 C8 H8A 122.6(15) . . ?
C8 C9 C10 120.9(2) . . ?
C8 C9 H9A 117.9(14) . . ?
C10 C9 H9A 121.1(15) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10A 123.0(16) . . ?
C9 C10 H10A 116.5(16) . . ?
C10 C11 C12 118.5(2) . . ?
C10 C11 H11A 122.3(17) . . ?
C12 C11 H11A 119.1(17) . . ?
C11 C12 C7 122.5(2) . . ?
C11 C12 S1 126.18(18) . . ?
C7 C12 S1 111.29(17) . . ?
C5 C13 H13A 112.4(13) . . ?
C5 C13 H13B 112.3(17) . . ?
H13A C13 H13B 105(2) . . ?
C5 C13 H13C 111.2(14) . . ?
H13A C13 H13C 110(2) . . ?
H13B C13 H13C 105(2) . . ?
C5 C14 H14A 112.1(16) . . ?
C5 C14 H14B 110.1(16) . . ?
H14A C14 H14B 108(2) . . ?
C5 C14 H14C 109.4(16) . . ?
H14A C14 H14C 110(2) . . ?
H14B C14 H14C 108(2) . . ?
N1 C15 C4 112.6(2) . . ?
N1 C15 H15A 106.3(15) . . ?
C4 C15 H15A 110.2(14) . . ?
N1 C15 H15B 109.6(15) . . ?
C4 C15 H15B 112.1(15) . . ?
H15A C15 H15B 106(2) . . ?
C16 N1 C15 123.4(2) . . ?
C16 N1 H1N 116(2) . . ?
C15 N1 H1N 116(2) . . ?
C20 N2 C16 117.9(2) . . ?
N2 C16 N1 117.5(2) . . ?
N2 C16 C17 121.5(2) . . ?
N1 C16 C17 121.0(2) . . ?
C18 C17 C16 117.6(2) . . ?
C18 C17 C21 122.1(2) . . ?
C16 C17 C21 120.3(2) . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18A 119.5(14) . . ?
C19 C18 H18A 120.0(14) . . ?
C20 C19 C18 117.4(2) . . ?
C20 C19 H19A 121(2) . . ?
C18 C19 H19A 121(2) . . ?
N2 C20 C19 124.7(2) . . ?
N2 C20 H20A 114.2(16) . . ?
C19 C20 H20A 121.1(16) . . ?
O1 C21 N3 119.6(2) . . ?
O1 C21 C17 121.4(2) . . ?
N3 C21 C17 119.1(2) . . ?
C21 N3 C25 119.0(2) . . ?
C21 N3 C22 128.22(19) . . ?
C25 N3 C22 110.88(19) . . ?
N3 C22 C23 103.1(2) . . ?
N3 C22 H22A 111.1(16) . . ?
C23 C22 H22A 113.1(15) . . ?
N3 C22 H22B 109.2(16) . . ?
C23 C22 H22B 113.2(16) . . ?
H22A C22 H22B 107(2) . . ?
C22 C23 C24 102.9(2) . . ?
C22 C23 H23A 110.9(17) . . ?
C24 C23 H23A 114.6(17) . . ?
C22 C23 H23B 110(2) . . ?
C24 C23 H23B 112(2) . . ?
H23A C23 H23B 107(3) . . ?
C23 C24 C25 103.3(2) . . ?
C23 C24 H24A 107.2(16) . . ?
C25 C24 H24A 110.6(16) . . ?
C23 C24 H24B 110(2) . . ?
C25 C24 H24B 113(2) . . ?
H24A C24 H24B 113(2) . . ?
N3 C25 C24 104.0(2) . . ?
N3 C25 H25A 105.9(16) . . ?
C24 C25 H25A 115.9(17) . . ?
N3 C25 H25B 107.0(17) . . ?
C24 C25 H25B 115.2(18) . . ?
H25A C25 H25B 108(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
C12 S1 C1 C6 -2.10(18) . . . . ?
C12 S1 C1 C2 175.8(2) . . . . ?
C6 C1 C2 C3 19.9(3) . . . . ?
S1 C1 C2 C3 -157.73(17) . . . . ?
C1 C2 C3 C4 -51.6(3) . . . . ?
C2 C3 C4 C15 -170.2(2) . . . . ?
C2 C3 C4 C5 64.2(3) . . . . ?
C3 C4 C5 C6 -38.6(2) . . . . ?
C15 C4 C5 C6 -163.90(19) . . . . ?
C3 C4 C5 C14 -157.8(2) . . . . ?
C15 C4 C5 C14 76.9(2) . . . . ?
C3 C4 C5 C13 81.8(2) . . . . ?
C15 C4 C5 C13 -43.5(3) . . . . ?
C2 C1 C6 C7 -175.5(2) . . . . ?
S1 C1 C6 C7 2.3(2) . . . . ?
C2 C1 C6 C5 3.2(3) . . . . ?
S1 C1 C6 C5 -179.05(16) . . . . ?
C14 C5 C6 C1 124.2(2) . . . . ?
C13 C5 C6 C1 -115.5(2) . . . . ?
C4 C5 C6 C1 6.0(3) . . . . ?
C14 C5 C6 C7 -57.4(3) . . . . ?
C13 C5 C6 C7 62.9(3) . . . . ?
C4 C5 C6 C7 -175.55(19) . . . . ?
C1 C6 C7 C8 176.3(2) . . . . ?
C5 C6 C7 C8 -2.3(4) . . . . ?
C1 C6 C7 C12 -1.3(3) . . . . ?
C5 C6 C7 C12 -179.92(19) . . . . ?
C12 C7 C8 C9 0.9(3) . . . . ?
C6 C7 C8 C9 -176.6(2) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C10 C11 C12 C7 -0.9(4) . . . . ?
C10 C11 C12 S1 176.78(19) . . . . ?
C8 C7 C12 C11 -0.2(3) . . . . ?
C6 C7 C12 C11 177.7(2) . . . . ?
C8 C7 C12 S1 -178.20(16) . . . . ?
C6 C7 C12 S1 -0.3(2) . . . . ?
C1 S1 C12 C11 -176.6(2) . . . . ?
C1 S1 C12 C7 1.28(17) . . . . ?
C3 C4 C15 N1 62.1(3) . . . . ?
C5 C4 C15 N1 -171.5(2) . . . . ?
C4 C15 N1 C16 -127.4(2) . . . . ?
C20 N2 C16 N1 -176.1(2) . . . . ?
C20 N2 C16 C17 4.6(3) . . . . ?
C15 N1 C16 N2 10.6(3) . . . . ?
C15 N1 C16 C17 -170.1(2) . . . . ?
N2 C16 C17 C18 -8.2(3) . . . . ?
N1 C16 C17 C18 172.5(2) . . . . ?
N2 C16 C17 C21 174.9(2) . . . . ?
N1 C16 C17 C21 -4.4(3) . . . . ?
C16 C17 C18 C19 5.6(3) . . . . ?
C21 C17 C18 C19 -177.6(2) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C16 N2 C20 C19 1.7(4) . . . . ?
C18 C19 C20 N2 -4.1(4) . . . . ?
C18 C17 C21 O1 -146.0(2) . . . . ?
C16 C17 C21 O1 30.8(3) . . . . ?
C18 C17 C21 N3 33.9(3) . . . . ?
C16 C17 C21 N3 -149.3(2) . . . . ?
O1 C21 N3 C25 -1.4(3) . . . . ?
C17 C21 N3 C25 178.7(2) . . . . ?
O1 C21 N3 C22 -164.2(2) . . . . ?
C17 C21 N3 C22 15.9(3) . . . . ?
C21 N3 C22 C23 146.6(2) . . . . ?
C25 N3 C22 C23 -17.3(3) . . . . ?
N3 C22 C23 C24 34.9(3) . . . . ?
C22 C23 C24 C25 -39.8(3) . . . . ?
C21 N3 C25 C24 -172.9(2) . . . . ?
C22 N3 C25 C24 -7.3(3) . . . . ?
C23 C24 C25 N3 29.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C15 H15A N2 0.95(2) 2.30(3) 2.786(3) 110.9(18) . yes
N1 H1N O1 0.81(3) 2.07(3) 2.716(3) 137(3) . yes
C20 H20A S1 0.95(3) 2.97(3) 3.871(3) 158.3(19) 4_645 yes


