# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_crl71127_auto
_database_code_depnum_ccdc_archive 'CCDC 2281702'
loop_
_audit_author_name
_audit_author_address
'Yoshihisa Sei'
;Tokyo Institute of Technology 
Japan
;
_audit_update_record             
;
2023-07-15 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2022-01-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H33 N3 O2'
_chemical_formula_sum            'C22 H33 N3 O2'
_chemical_formula_weight         371.51
_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                   16.4271(3)
_cell_length_b                   9.6289(2)
_cell_length_c                   12.6774(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.421(2)
_cell_angle_gamma                90
_cell_volume                     1992.67(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10849
_cell_measurement_temperature    90
_cell_measurement_theta_max      75.9890
_cell_measurement_theta_min      5.3170
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.013
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.633
_diffrn_reflns_theta_min         2.707
_diffrn_ambient_temperature      90
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -73.00   0.50    2.49    --  -46.02 -66.00-157.00   74
  2  ω    -63.00  27.00   0.50    2.49    --  -46.02  66.00 -23.00  180
  3  ω    -26.00  50.00   0.50    2.49    --   46.02 -66.00-157.00  152
  4  ω     52.00 111.00   0.50    2.49    --   46.02  66.00 -23.00  118
  5  ω   -154.00-129.00   0.50    8.00    -- -102.00 -66.00-157.00   50
  6  ω    -63.00 -37.00   0.50    8.00    -- -102.00  66.00 -23.00   52
  7  ω     33.00  87.00   0.50    8.00    --  104.75 -66.00-157.00  108
  8  ω     90.00 169.00   0.50    8.00    --  104.75  66.00 -23.00  158
  9  ω    -12.00  25.00   0.50    2.49    --  -46.02  19.00 -60.00   74
 10  ω   -115.00 -90.00   0.50    2.49    --  -46.02-125.00-180.00   50
 11  ω   -112.00 -75.00   0.50    2.49    --  -46.02-125.00 -30.00   74
 12  ω   -116.00 -74.00   0.50    2.49    --  -46.02-125.00   0.00   84
 13  ω    -11.00  29.00   0.50    2.49    --  -46.02  19.00 -30.00   80
 14  ω     78.00 105.00   0.50    2.49    --   46.02  37.00  90.00   54
 15  ω   -163.00 -89.00   0.50    8.00    -- -102.00 -45.00 -90.00  148
 16  ω    -60.00 -29.00   0.50    8.00    -- -102.00  61.00  90.00   62
 17  ω   -175.00-127.00   0.50    8.00    -- -102.00 -94.00-180.00   96
 18  ω   -114.00 -79.00   0.50    8.00    -- -102.00 -77.00 120.00   70
 19  ω   -159.00-132.00   0.50    8.00    -- -102.00 -77.00  90.00   54
 20  ω   -117.00 -92.00   0.50    8.00    -- -102.00 -77.00  90.00   50
 21  ω   -173.00 -99.00   0.50    8.00    -- -102.00 -45.00-120.00  148
 22  ω    -60.00 -29.00   0.50    8.00    -- -102.00  61.00 -60.00   62
 23  ω   -169.00 -89.00   0.50    8.00    -- -102.00 -30.00  60.00  160
 24  ω   -168.00-140.00   0.50    8.00    -- -102.00 -77.00 120.00   56
 25  ω   -156.00-130.00   0.50    8.00    -- -102.00 -30.00  90.00   52
 26  ω    -60.00 -35.00   0.50    8.00    -- -102.00  61.00  30.00   50
 27  ω   -120.00 -90.00   0.50    8.00    -- -102.00 -30.00  90.00   60
 28  ω    -60.00 -35.00   0.50    8.00    -- -102.00  61.00-180.00   50
 29  ω   -170.00-145.00   0.50    8.00    -- -102.00 -45.00 120.00   50
 30  ω   -128.00 -89.00   0.50    8.00    -- -102.00 -45.00 120.00   78
 31  ω   -123.00 -84.00   0.50    8.00    -- -102.00 -94.00-180.00   78
 32  ω   -120.00 -95.00   0.50    8.00    -- -102.00 -45.00 150.00   50
 33  ω    151.00 177.00   0.50    8.00    --  104.75 125.00-120.00   52
 34  ω     90.00 116.00   0.50    8.00    --  104.75 125.00-120.00   52
 35  ω    126.00 168.00   0.50    8.00    --  104.75  30.00 120.00   84
 36  ω     33.00  58.00   0.50    8.00    --  104.75 -45.00  30.00   50
 37  ω     33.00  60.00   0.50    8.00    --  104.75 -45.00  60.00   54
 38  ω    144.00 172.00   0.50    8.00    --  104.75  61.00  60.00   56
 39  ω     91.00 124.00   0.50    8.00    --  104.75  61.00  60.00   66
 40  ω     48.00  76.00   0.50    8.00    --  104.75 -61.00 -60.00   56
 41  ω     49.00  74.00   0.50    8.00    --  104.75 -61.00-120.00   50
 42  ω     89.00 129.00   0.50    8.00    --  104.75  61.00  90.00   80
 43  ω    144.00 175.00   0.50    8.00    --  104.75  30.00 -60.00   62
 44  ω     94.00 126.00   0.50    8.00    --  104.75  30.00 -60.00   64
 45  ω     41.00  92.00   0.50    8.00    --  104.75 -94.00  30.00  102
 46  ω     35.00  62.00   0.50    8.00    --  104.75 -45.00   0.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0943973000
_diffrn_orient_matrix_UB_12      -0.0009787000
_diffrn_orient_matrix_UB_13      0.0138674000
_diffrn_orient_matrix_UB_21      -0.0005391000
_diffrn_orient_matrix_UB_22      -0.1221431000
_diffrn_orient_matrix_UB_23      0.0784891000
_diffrn_orient_matrix_UB_31      -0.0002296000
_diffrn_orient_matrix_UB_32      -0.1033254000
_diffrn_orient_matrix_UB_33      -0.0927015000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3610
_reflns_number_total             4044
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.069
_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)+(0.0447P)²+1.5063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1213
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C9(H9), C5(H5), C2(H2), C1(H1), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C6(H6A,H6B), C12(H12A,H12B), C11(H11A,H11B), C24(H24A,H24B),
 C4(H4A,H4B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 N14(H14), C22(H22), C18(H18), C21(H21), C20(H20), C19(H19)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C26(H26A,H26B,H26C)
2.e Idealised tetrahedral OH refined as rotating group:
 O23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O16 O 0.47246(7) 0.81705(11) 0.22649(9) 0.0246(3) Uani 1 1 d . . . . .
O23 O 0.84972(7) 0.62726(13) 0.36925(9) 0.0280(3) Uani 1 1 d . . . . .
H23 H 0.868658 0.610348 0.432249 0.042 Uiso 1 1 calc R U . . .
N7 N 0.85357(8) 0.59777(13) 0.58472(10) 0.0211(3) Uani 1 1 d . . . . .
N14 N 0.45444(8) 0.58566(14) 0.24257(11) 0.0221(3) Uani 1 1 d . . . . .
H14 H 0.477821 0.504388 0.256040 0.027 Uiso 1 1 calc R U . . .
N10 N 0.67450(8) 0.60794(15) 0.54703(11) 0.0255(3) Uani 1 1 d . . . . .
C13 C 0.50150(10) 0.69902(16) 0.24326(12) 0.0213(3) Uani 1 1 d . . . . .
C17 C 0.33467(10) 0.59958(15) 0.10338(12) 0.0202(3) Uani 1 1 d . . . . .
C15 C 0.36599(9) 0.59269(16) 0.22027(12) 0.0213(3) Uani 1 1 d . . . . .
H15A H 0.346340 0.675679 0.255954 0.026 Uiso 1 1 calc R U . . .
H15B H 0.342011 0.510010 0.251465 0.026 Uiso 1 1 calc R U . . .
C3 C 0.76333(9) 0.61032(16) 0.35795(12) 0.0210(3) Uani 1 1 d . . . . .
H3 H 0.744991 0.607513 0.280060 0.025 Uiso 1 1 calc R U . . .
C22 C 0.38690(10) 0.60603(16) 0.02411(13) 0.0229(3) Uani 1 1 d . . . . .
H22 H 0.444531 0.605836 0.042875 0.028 Uiso 1 1 calc R U . . .
C18 C 0.25032(10) 0.59943(16) 0.07357(13) 0.0234(3) Uani 1 1 d . . . . .
H18 H 0.213911 0.595553 0.126685 0.028 Uiso 1 1 calc R U . . .
C6 C 0.79986(10) 0.47844(17) 0.59780(13) 0.0239(3) Uani 1 1 d . . . . .
H6A H 0.786018 0.476554 0.671807 0.029 Uiso 1 1 calc R U . . .
H6B H 0.829817 0.391797 0.585425 0.029 Uiso 1 1 calc R U . . .
C21 C 0.35537(11) 0.61275(16) -0.08215(13) 0.0263(4) Uani 1 1 d . . . . .
H21 H 0.391568 0.618008 -0.135446 0.032 Uiso 1 1 calc R U . . .
C20 C 0.27147(11) 0.61184(17) -0.11086(13) 0.0281(4) Uani 1 1 d . . . . .
H20 H 0.250067 0.615966 -0.183573 0.034 Uiso 1 1 calc R U . . .
C12 C 0.59282(10) 0.67615(18) 0.26634(13) 0.0239(3) Uani 1 1 d . . . . .
H12A H 0.621442 0.729565 0.214857 0.029 Uiso 1 1 calc R U . . .
H12B H 0.605195 0.576511 0.257300 0.029 Uiso 1 1 calc R U . . .
C19 C 0.21888(11) 0.60485(17) -0.03246(14) 0.0270(4) Uani 1 1 d . . . . .
H19 H 0.161290 0.603777 -0.051559 0.032 Uiso 1 1 calc R U . . .
C11 C 0.60018(10) 0.62593(18) 0.47011(13) 0.0261(4) Uani 1 1 d . . . . .
H11A H 0.555766 0.669524 0.505288 0.031 Uiso 1 1 calc R U . . .
H11B H 0.580702 0.534765 0.441303 0.031 Uiso 1 1 calc R U . . .
C9 C 0.72558(10) 0.72988(17) 0.52653(13) 0.0245(3) Uani 1 1 d . . . . .
H9 H 0.695770 0.813838 0.548332 0.029 Uiso 1 1 calc R U . . .
C5 C 0.72117(10) 0.48254(17) 0.52261(13) 0.0241(3) Uani 1 1 d . . . . .
H5 H 0.687847 0.399879 0.538727 0.029 Uiso 1 1 calc R U . . .
C2 C 0.71912(11) 0.73183(17) 0.40337(13) 0.0257(4) Uani 1 1 d . . . . .
H2 H 0.739368 0.822172 0.377410 0.031 Uiso 1 1 calc R U . . .
C24 C 0.92549(10) 0.58903(18) 0.66466(13) 0.0260(4) Uani 1 1 d . . . . .
H24A H 0.954076 0.500342 0.654453 0.031 Uiso 1 1 calc R U . . .
H24B H 0.906196 0.586143 0.735868 0.031 Uiso 1 1 calc R U . . .
C1 C 0.62457(10) 0.72126(17) 0.37894(13) 0.0255(4) Uani 1 1 d . . . . .
H1 H 0.601627 0.815625 0.390152 0.031 Uiso 1 1 calc R U . . .
C4 C 0.73711(11) 0.47154(18) 0.40476(13) 0.0266(4) Uani 1 1 d . . . . .
H4A H 0.780505 0.401624 0.398558 0.032 Uiso 1 1 calc R U . . .
H4B H 0.686593 0.438342 0.362355 0.032 Uiso 1 1 calc R U . . .
C8 C 0.80736(10) 0.72665(17) 0.59516(13) 0.0253(3) Uani 1 1 d . . . . .
H8A H 0.840899 0.806132 0.575744 0.030 Uiso 1 1 calc R U . . .
H8B H 0.797737 0.738418 0.670349 0.030 Uiso 1 1 calc R U . . .
C25 C 0.98725(11) 0.7072(2) 0.66289(14) 0.0312(4) Uani 1 1 d . . . . .
H25 H 0.960008 0.796089 0.679804 0.037 Uiso 1 1 calc R U . . .
C27 C 1.05812(12) 0.6796(2) 0.74860(15) 0.0386(5) Uani 1 1 d . . . . .
H27A H 1.037490 0.676571 0.818168 0.058 Uiso 1 1 calc R U . . .
H27B H 1.098736 0.754095 0.747993 0.058 Uiso 1 1 calc R U . . .
H27C H 1.083696 0.590510 0.734737 0.058 Uiso 1 1 calc R U . . .
C26 C 1.01872(12) 0.7214(3) 0.55478(16) 0.0430(5) Uani 1 1 d . . . . .
H26A H 1.042727 0.633133 0.535450 0.065 Uiso 1 1 calc R U . . .
H26B H 1.060492 0.794451 0.558007 0.065 Uiso 1 1 calc R U . . .
H26C H 0.973170 0.745915 0.501380 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O16 C13 1.242(2) . ?
O23 C3 1.4197(19) . ?
N7 C6 1.469(2) . ?
N7 C24 1.470(2) . ?
N7 C8 1.468(2) . ?
N14 C13 1.337(2) . ?
N14 C15 1.450(2) . ?
N10 C11 1.485(2) . ?
N10 C9 1.483(2) . ?
N10 C5 1.481(2) . ?
C13 C12 1.512(2) . ?
C17 C15 1.515(2) . ?
C17 C22 1.394(2) . ?
C17 C18 1.395(2) . ?
C3 C2 1.524(2) . ?
C3 C4 1.543(2) . ?
C22 C21 1.390(2) . ?
C18 C19 1.386(2) . ?
C6 C5 1.518(2) . ?
C21 C20 1.386(3) . ?
C20 C19 1.390(3) . ?
C12 C1 1.527(2) . ?
C11 C1 1.563(2) . ?
C9 C2 1.553(2) . ?
C9 C8 1.517(2) . ?
C5 C4 1.549(2) . ?
C2 C1 1.553(2) . ?
C24 C25 1.526(2) . ?
C25 C27 1.524(3) . ?
C25 C26 1.524(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
C6 N7 C24 108.90(12) . . ?
C8 N7 C6 109.13(12) . . ?
C8 N7 C24 111.70(13) . . ?
C13 N14 C15 121.94(13) . . ?
C9 N10 C11 103.43(12) . . ?
C5 N10 C11 111.38(13) . . ?
C5 N10 C9 107.01(12) . . ?
O16 C13 N14 122.37(15) . . ?
O16 C13 C12 121.35(14) . . ?
N14 C13 C12 116.28(14) . . ?
C22 C17 C15 122.57(14) . . ?
C22 C17 C18 118.53(14) . . ?
C18 C17 C15 118.91(14) . . ?
N14 C15 C17 114.58(13) . . ?
O23 C3 C2 112.77(13) . . ?
O23 C3 C4 112.31(13) . . ?
C2 C3 C4 110.75(13) . . ?
C21 C22 C17 120.55(16) . . ?
C19 C18 C17 120.92(15) . . ?
N7 C6 C5 112.87(13) . . ?
C20 C21 C22 120.42(15) . . ?
C21 C20 C19 119.48(15) . . ?
C13 C12 C1 111.55(13) . . ?
C18 C19 C20 120.10(16) . . ?
N10 C11 C1 107.10(13) . . ?
N10 C9 C2 102.09(13) . . ?
N10 C9 C8 111.43(13) . . ?
C8 C9 C2 122.23(14) . . ?
N10 C5 C6 108.31(13) . . ?
N10 C5 C4 113.86(13) . . ?
C6 C5 C4 112.32(13) . . ?
C3 C2 C9 112.87(13) . . ?
C3 C2 C1 112.50(13) . . ?
C1 C2 C9 98.86(13) . . ?
N7 C24 C25 115.55(14) . . ?
C12 C1 C11 115.80(14) . . ?
C12 C1 C2 115.76(13) . . ?
C2 C1 C11 102.97(13) . . ?
C3 C4 C5 113.35(13) . . ?
N7 C8 C9 113.52(13) . . ?
C27 C25 C24 108.39(16) . . ?
C26 C25 C24 111.91(15) . . ?
C26 C25 C27 110.36(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.209
_oxdiff_exptl_absorpt_empirical_full_min 0.746
