# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ry_1_183b_1
_database_code_depnum_ccdc_archive 'CCDC 2310334'
loop_
_audit_author_name
_audit_author_address
'XIN LIU'
;The University of Chicago
United States of America
;
_audit_update_record             
;
2023-11-25 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_audit_creation_date             2023-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 N'
_chemical_formula_sum            'C17 H18 N'
_chemical_formula_weight         236.32
_chemical_absolute_configuration ?
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.5075(2)
_cell_length_b                   9.6128(2)
_cell_length_c                   16.4841(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1348.08(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9036
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      78.5180
_cell_measurement_theta_min      4.5800
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             508
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 0 -10 0.0456
-2 0 10 0.0269
-1 6 -2 0.0724
1 -6 2 0.0780
5 0 -5 0.0281
-5 0 5 0.0234
6 0 0 0.0288
-6 0 0 0.0347

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13761
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.313
_diffrn_reflns_theta_min         5.327
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -78.00   0.50    0.20    --  -47.50   0.00-120.00   58
  2  ω   -105.00 -79.00   0.50    0.20    --  -47.50   0.00 -30.00   52
  3  ω   -119.00 -94.00   0.50    0.20    --  -47.50   0.00 150.00   50
  4  ω    -11.00  28.00   0.50    0.20    --  -47.50  19.00 150.00   78
  5  ω    -59.00  17.00   0.50    0.20    --  -47.50  57.00  90.00  152
  6  ω     51.00 110.00   0.50    1.00    --  113.25-125.00-120.00  118
  7  ω     81.00 106.00   0.50    1.00    --  113.25 -94.00-180.00   50
  8  ω     42.00  68.00   0.50    1.00    --  113.25 -94.00-180.00   52
  9  ω     78.00 106.00   0.50    1.00    --  113.25 -94.00-120.00   56
 10  ω     57.00  83.00   0.50    1.00    --  113.25 -94.00 -60.00   52
 11  ω     60.00 105.00   0.50    1.00    --  113.25-110.00  48.00   90
 12  ω     46.00  71.00   0.50    1.00    --  113.25 -61.00 -90.00   50
 13  ω     44.00  71.00   0.50    1.00    --  113.25 -61.00-120.00   54
 14  ω     64.00  92.00   0.50    0.20    --   47.50-125.00-120.00   56
 15  ω     15.00  65.00   0.50    0.20    --   47.50-110.00  48.00  100
 16  ω    103.00 174.00   0.50    1.00    --  113.25  30.00-120.00  142
 17  ω    104.00 178.00   0.50    1.00    --  113.25  45.00 -60.00  148
 18  ω    102.00 128.00   0.50    1.00    --  113.25  45.00 -30.00   52
 19  ω     25.00 118.00   0.50    0.20    --   47.50  77.00 150.00  186
 20  ω     82.00 143.00   0.50    1.00    --  113.25 110.00 143.00  122
 21  ω     94.00 119.00   0.50    1.00    --  113.25 125.00   0.00   50
 22  ω    131.00 174.00   0.50    1.00    --  113.25 125.00   0.00   86
 23  ω    -73.00  -8.00   0.50    0.20    --  -47.50 110.00 143.00  130
 24  ω   -108.00 -56.00   0.50    1.00    -- -106.00 110.00 143.00  104
 25  ω    -95.00 -46.00   0.50    1.00    -- -106.00 125.00  60.00   98
 26  ω   -107.00 -40.00   0.50    1.00    -- -106.00 105.00  52.62  134
 27  ω   -111.00 -38.00   0.50    1.00    -- -106.00 125.00 -60.00  146
 28  ω    -75.00 -35.00   0.50    1.00    -- -106.00  61.00  60.00   80
 29  ω    -62.00 -34.00   0.50    1.00    -- -106.00  61.00 120.00   56
 30  ω    -67.00 -36.00   0.50    1.00    -- -106.00  61.00   0.00   62
 31  ω    -75.00 -33.00   0.50    1.00    -- -106.00  61.00 -90.00   84
 32  ω    -69.00 -36.00   0.50    1.00    -- -106.00  61.00-180.00   66
 33  ω   -142.00 -92.00   0.50    1.00    -- -106.00-110.00  48.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                2657
_reflns_number_total             2832
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 1039 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.1(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.083
_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)+(0.0697P)²+0.2881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1290
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C15B(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16B(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C15A(0.5) H15D(0.5) H15E(0.5) H15F(0.5) C16A(0.5)
 H16D(0.5) H16E(0.5) H16F(0.5)
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C17(H17)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15B(H15A,H15B,H15C), C16B(H16A,H16B,H16C), C15A(H15D,H15E,
 H15F), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_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 0.0943(3) 0.4032(3) 0.15221(14) 0.0546(7) Uani 1 1 d . . . . .
C1 C -0.0019(3) 0.4166(4) 0.08461(18) 0.0540(8) Uani 1 1 d . . . . .
H1A H 0.043715 0.484784 0.047229 0.081 Uiso 1 1 calc R U . . .
H1B H -0.106400 0.447951 0.101648 0.081 Uiso 1 1 calc R U . . .
H1C H -0.010896 0.326404 0.057246 0.081 Uiso 1 1 calc R U . . .
C2 C 0.2554(3) 0.3861(2) 0.14704(13) 0.0314(5) Uani 1 1 d . . . . .
C3 C 0.3465(3) 0.3755(3) 0.07703(13) 0.0339(5) Uani 1 1 d . . . . .
H3 H 0.299485 0.377075 0.024752 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5081(3) 0.3627(3) 0.08613(15) 0.0376(5) Uani 1 1 d . . . . .
H4 H 0.572742 0.354475 0.039381 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5763(3) 0.3616(2) 0.16235(14) 0.0349(5) Uani 1 1 d . . . . .
H5 H 0.687277 0.353766 0.166922 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4848(2) 0.3720(2) 0.23330(13) 0.0270(4) Uani 1 1 d . . . . .
C7 C 0.5715(2) 0.3736(2) 0.31225(13) 0.0275(4) Uani 1 1 d . . . . .
C8 C 0.6366(3) 0.4974(2) 0.34036(15) 0.0325(5) Uani 1 1 d . . . . .
H8 H 0.617070 0.581522 0.311832 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7299(3) 0.4996(3) 0.40962(15) 0.0359(5) Uani 1 1 d . . . . .
H9 H 0.773994 0.584850 0.427842 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7584(3) 0.3788(3) 0.45184(15) 0.0367(5) Uani 1 1 d . . . . .
H10 H 0.822900 0.380015 0.498891 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6924(4) 0.2555(2) 0.42512(16) 0.0437(6) Uani 1 1 d . . . . .
H11 H 0.710566 0.172190 0.454639 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5999(3) 0.2520(2) 0.35567(15) 0.0375(5) Uani 1 1 d . . . . .
H12 H 0.556052 0.166444 0.337798 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3230(2) 0.3827(2) 0.22498(12) 0.0266(4) Uani 1 1 d . . . . .
C14 C 0.1920(3) 0.3948(3) 0.28731(14) 0.0348(5) Uani 1 1 d . . . . .
C17 C 0.0509(3) 0.4053(4) 0.23362(17) 0.0557(9) Uani 1 1 d . . . . .
H17 H -0.054282 0.412524 0.252517 0.067 Uiso 1 1 calc R U . . .
C15B C 0.2005(6) 0.3073(5) 0.3604(3) 0.0354(10) Uani 0.5 1 d . . P A 1
H15A H 0.290134 0.336371 0.393653 0.053 Uiso 0.5 1 calc R U P A 1
H15B H 0.213661 0.209772 0.344489 0.053 Uiso 0.5 1 calc R U P A 1
H15C H 0.103276 0.317480 0.391759 0.053 Uiso 0.5 1 calc R U P A 1
C16B C 0.1932(6) 0.5605(5) 0.3215(3) 0.0314(9) Uani 0.5 1 d . . P A 1
H16A H 0.105924 0.574064 0.359414 0.047 Uiso 0.5 1 calc R U P A 1
H16B H 0.181662 0.624437 0.275543 0.047 Uiso 0.5 1 calc R U P A 1
H16C H 0.292908 0.579094 0.349229 0.047 Uiso 0.5 1 calc R U P A 1
C15A C 0.1550(6) 0.2332(5) 0.3162(3) 0.0350(10) Uani 0.5 1 d . . P A 2
H15D H 0.248909 0.193570 0.341686 0.052 Uiso 0.5 1 calc R U P A 2
H15E H 0.125948 0.177282 0.268831 0.052 Uiso 0.5 1 calc R U P A 2
H15F H 0.068101 0.233150 0.355275 0.052 Uiso 0.5 1 calc R U P A 2
C16A C 0.2165(6) 0.4807(5) 0.3555(3) 0.0344(10) Uani 0.5 1 d . . P A 2
H16D H 0.116101 0.496573 0.383125 0.052 Uiso 0.5 1 calc R U P A 2
H16E H 0.260368 0.569969 0.337854 0.052 Uiso 0.5 1 calc R U P A 2
H16F H 0.289960 0.435204 0.392769 0.052 Uiso 0.5 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 C1 1.388(3) . ?
N1 C2 1.383(3) . ?
N1 C17 1.392(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.394(3) . ?
C2 C13 1.408(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(3) . ?
C6 C7 1.496(3) . ?
C6 C13 1.387(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.392(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.520(3) . ?
C14 C17 1.495(3) . ?
C14 C15B 1.471(5) . ?
C14 C16B 1.689(5) . ?
C14 C15A 1.655(5) . ?
C14 C16A 1.410(5) . ?
C17 H17 0.9500 . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C17 128.0(2) . . ?
C2 N1 C1 123.1(2) . . ?
C2 N1 C17 108.9(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 127.6(2) . . ?
N1 C2 C13 110.6(2) . . ?
C3 C2 C13 121.8(2) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.9(2) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 116.76(18) . . ?
C13 C6 C5 118.15(19) . . ?
C13 C6 C7 125.08(19) . . ?
C8 C7 C6 119.62(19) . . ?
C12 C7 C6 121.64(19) . . ?
C12 C7 C8 118.5(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(2) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C2 C13 C14 108.39(19) . . ?
C6 C13 C2 119.81(19) . . ?
C6 C13 C14 131.79(19) . . ?
C13 C14 C16B 107.0(2) . . ?
C13 C14 C15A 105.2(2) . . ?
C17 C14 C13 101.17(18) . . ?
C17 C14 C16B 98.0(3) . . ?
C17 C14 C15A 94.7(3) . . ?
C15B C14 C13 118.3(3) . . ?
C15B C14 C17 124.3(3) . . ?
C15B C14 C16B 105.4(3) . . ?
C16A C14 C13 118.4(3) . . ?
C16A C14 C17 123.4(3) . . ?
C16A C14 C15A 110.4(3) . . ?
N1 C17 C14 110.9(2) . . ?
N1 C17 H17 124.5 . . ?
C14 C17 H17 124.5 . . ?
C14 C15B H15A 109.5 . . ?
C14 C15B H15B 109.5 . . ?
C14 C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C14 C16B H16A 109.5 . . ?
C14 C16B H16B 109.5 . . ?
C14 C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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 C2 C3 C4 178.2(3) . . . . ?
N1 C2 C13 C6 -177.4(2) . . . . ?
N1 C2 C13 C14 1.7(3) . . . . ?
C1 N1 C2 C3 -2.0(5) . . . . ?
C1 N1 C2 C13 176.9(3) . . . . ?
C1 N1 C17 C14 -177.0(3) . . . . ?
C2 N1 C17 C14 2.4(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C13 C14 C17 -0.2(3) . . . . ?
C2 C13 C14 C15B 139.1(3) . . . . ?
C2 C13 C14 C16B -102.2(3) . . . . ?
C2 C13 C14 C15A 97.8(2) . . . . ?
C2 C13 C14 C16A -138.4(3) . . . . ?
C3 C2 C13 C6 1.6(3) . . . . ?
C3 C2 C13 C14 -179.3(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C7 -178.4(2) . . . . ?
C4 C5 C6 C13 0.3(3) . . . . ?
C5 C6 C7 C8 82.2(3) . . . . ?
C5 C6 C7 C12 -92.7(3) . . . . ?
C5 C6 C13 C2 -1.4(3) . . . . ?
C5 C6 C13 C14 179.8(2) . . . . ?
C6 C7 C8 C9 -174.1(2) . . . . ?
C6 C7 C12 C11 174.4(2) . . . . ?
C6 C13 C14 C17 178.7(3) . . . . ?
C6 C13 C14 C15B -42.0(4) . . . . ?
C6 C13 C14 C16B 76.7(3) . . . . ?
C6 C13 C14 C15A -83.3(3) . . . . ?
C6 C13 C14 C16A 40.5(4) . . . . ?
C7 C6 C13 C2 177.18(19) . . . . ?
C7 C6 C13 C14 -1.6(4) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C7 C12 C11 -0.4(4) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C12 C7 C8 C9 0.9(3) . . . . ?
C13 C2 C3 C4 -0.6(4) . . . . ?
C13 C6 C7 C8 -96.5(3) . . . . ?
C13 C6 C7 C12 88.7(3) . . . . ?
C13 C14 C17 N1 -1.3(3) . . . . ?
C17 N1 C2 C3 178.5(3) . . . . ?
C17 N1 C2 C13 -2.5(4) . . . . ?
C15B C14 C17 N1 -137.3(4) . . . . ?
C16B C14 C17 N1 107.9(3) . . . . ?
C15A C14 C17 N1 -107.8(3) . . . . ?
C16A C14 C17 N1 134.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
