# 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_exp_8288
_database_code_depnum_ccdc_archive 'CCDC 2244331'
loop_
_audit_author_name
_audit_author_address
'Yang Cao'
;Chinese Academy of Medical Sciences and Peking Union Medical College
China
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_audit_creation_date             2023-02-08
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H31 N O2'
_chemical_formula_sum            'C19 H31 N O2'
_chemical_formula_weight         305.45
_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 0.0033 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.3053(3)
_cell_length_b                   12.1351(4)
_cell_length_c                   18.2588(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.115(4)
_cell_angle_gamma                90.00
_cell_volume                     1617.56(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3141
_cell_measurement_temperature    113.70(14)
_cell_measurement_theta_max      28.1090
_cell_measurement_theta_min      3.8830
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12610
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113.70(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.8568
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   24.00   83.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
  2 omega   10.00   83.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   47.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000   30.0000 48

#__ type_ start__ end____ width___ exp.time_
  4 omega   -5.00   21.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508   57.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega    7.00   56.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
  6 omega  -47.00   43.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -77.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega  -51.00  -26.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -57.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   -7.00   18.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000  120.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0085489000
_diffrn_orient_matrix_UB_12      -0.0582383000
_diffrn_orient_matrix_UB_13      0.0004715000
_diffrn_orient_matrix_UB_21      0.0236061000
_diffrn_orient_matrix_UB_22      0.0007404000
_diffrn_orient_matrix_UB_23      -0.0373504000
_diffrn_orient_matrix_UB_31      0.0938252000
_diffrn_orient_matrix_UB_32      0.0051073000
_diffrn_orient_matrix_UB_33      0.0108152000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2503
_reflns_number_total             3144
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0432P)²+0.7471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1129
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.23062(17) 0.43685(10) 0.22510(7) 0.0309(3) Uani 1 1 d . . .
O2 O 0.19089(18) 0.75191(10) 0.69292(7) 0.0271(3) Uani 1 1 d . . .
H2 H 0.1372 0.7055 0.7167 0.041 Uiso 1 1 calc R . .
N1 N 0.06623(19) 0.46917(12) 0.25923(8) 0.0243(3) Uani 1 1 d . . .
C1 C 0.3651(2) 0.52742(14) 0.23011(9) 0.0211(4) Uani 1 1 d . . .
H1 H 0.3729 0.5594 0.1810 0.025 Uiso 1 1 calc R . .
C2 C 0.2773(2) 0.61403(13) 0.27885(9) 0.0181(4) Uani 1 1 d . . .
H2A H 0.2682 0.6838 0.2520 0.022 Uiso 1 1 calc R . .
C3 C 0.0896(2) 0.56631(14) 0.28461(9) 0.0190(4) Uani 1 1 d . . .
C4 C -0.0179(2) 0.62390(14) 0.34201(9) 0.0214(4) Uani 1 1 d . . .
H4A H -0.0676 0.5722 0.3766 0.026 Uiso 1 1 calc R . .
H4B H -0.1164 0.6681 0.3203 0.026 Uiso 1 1 calc R . .
C5 C 0.1350(2) 0.69692(13) 0.37844(9) 0.0170(4) Uani 1 1 d . . .
H5 H 0.1351 0.7634 0.3480 0.020 Uiso 1 1 calc R . .
C6 C 0.3197(2) 0.63904(13) 0.36188(9) 0.0159(4) Uani 1 1 d . . .
C7 C 0.4752(2) 0.72326(13) 0.37674(9) 0.0196(4) Uani 1 1 d . . .
H7A H 0.4932 0.7655 0.3325 0.023 Uiso 1 1 calc R . .
H7B H 0.5880 0.6837 0.3884 0.023 Uiso 1 1 calc R . .
C8 C 0.4368(2) 0.80362(13) 0.44011(9) 0.0192(4) Uani 1 1 d . . .
H8A H 0.5512 0.8226 0.4657 0.023 Uiso 1 1 calc R . .
H8B H 0.3832 0.8709 0.4202 0.023 Uiso 1 1 calc R . .
C9 C 0.3063(2) 0.75219(13) 0.49419(9) 0.0157(4) Uani 1 1 d . . .
H9 H 0.3485 0.6757 0.4985 0.019 Uiso 1 1 calc R . .
C10 C 0.1103(2) 0.74152(13) 0.45761(9) 0.0162(4) Uani 1 1 d . . .
C11 C -0.0037(2) 0.66721(13) 0.50649(9) 0.0196(4) Uani 1 1 d . . .
H11A H -0.1294 0.6655 0.4875 0.023 Uiso 1 1 calc R . .
H11B H 0.0441 0.5927 0.5052 0.023 Uiso 1 1 calc R . .
C12 C 0.0004(2) 0.70806(14) 0.58569(9) 0.0209(4) Uani 1 1 d . . .
H12A H -0.0588 0.7795 0.5875 0.025 Uiso 1 1 calc R . .
H12B H -0.0684 0.6574 0.6152 0.025 Uiso 1 1 calc R . .
C13 C 0.1941(2) 0.71766(14) 0.61783(9) 0.0198(4) Uani 1 1 d . . .
H13 H 0.2492 0.6441 0.6169 0.024 Uiso 1 1 calc R . .
C14 C 0.3174(2) 0.79540(13) 0.57475(9) 0.0183(4) Uani 1 1 d . . .
C15 C 0.5500(2) 0.48011(15) 0.25081(10) 0.0248(4) Uani 1 1 d . . .
H15A H 0.5440 0.4422 0.2968 0.037 Uiso 1 1 calc R . .
H15B H 0.6383 0.5386 0.2552 0.037 Uiso 1 1 calc R . .
H15C H 0.5858 0.4293 0.2137 0.037 Uiso 1 1 calc R . .
C16 C 0.3505(2) 0.52946(13) 0.40393(9) 0.0189(4) Uani 1 1 d . . .
H16A H 0.2943 0.5338 0.4505 0.028 Uiso 1 1 calc R . .
H16B H 0.4795 0.5166 0.4113 0.028 Uiso 1 1 calc R . .
H16C H 0.2967 0.4700 0.3760 0.028 Uiso 1 1 calc R . .
C17 C 0.0072(2) 0.85132(13) 0.44727(10) 0.0210(4) Uani 1 1 d . . .
H17A H 0.0880 0.9055 0.4279 0.031 Uiso 1 1 calc R . .
H17B H -0.0350 0.8760 0.4937 0.031 Uiso 1 1 calc R . .
H17C H -0.0958 0.8410 0.4138 0.031 Uiso 1 1 calc R . .
C18 C 0.5151(2) 0.78127(15) 0.60503(10) 0.0258(4) Uani 1 1 d . . .
H18A H 0.5172 0.7858 0.6575 0.039 Uiso 1 1 calc R . .
H18B H 0.5906 0.8384 0.5859 0.039 Uiso 1 1 calc R . .
H18C H 0.5609 0.7107 0.5906 0.039 Uiso 1 1 calc R . .
C19 C 0.2663(2) 0.91713(13) 0.58456(10) 0.0220(4) Uani 1 1 d . . .
H19A H 0.1355 0.9248 0.5823 0.033 Uiso 1 1 calc R . .
H19B H 0.3179 0.9600 0.5463 0.033 Uiso 1 1 calc R . .
H19C H 0.3137 0.9427 0.6313 0.033 Uiso 1 1 calc R . .


_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
O1 N1 1.4282(19) . ?
O1 C1 1.475(2) . ?
O2 H2 0.8200 . ?
O2 C13 1.434(2) . ?
N1 C3 1.276(2) . ?
C1 H1 0.9800 . ?
C2 C1 1.533(2) . ?
C2 H2A 0.9800 . ?
C2 C3 1.496(2) . ?
C4 C3 1.505(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C4 1.556(2) . ?
C5 H5 0.9800 . ?
C5 C6 1.561(2) . ?
C5 C10 1.560(2) . ?
C6 C2 1.566(2) . ?
C6 C7 1.545(2) . ?
C6 C16 1.548(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C7 1.547(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.530(2) . ?
C9 H9 0.9800 . ?
C10 C9 1.563(2) . ?
C10 C11 1.535(2) . ?
C10 C17 1.539(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C11 1.528(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C12 1.517(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.540(2) . ?
C14 C9 1.561(2) . ?
C14 C18 1.537(2) . ?
C14 C19 1.536(2) . ?
C15 C1 1.503(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
N1 O1 C1 109.72(12) . . ?
C13 O2 H2 109.5 . . ?
C3 N1 O1 108.00(13) . . ?
O1 C1 H1 107.4 . . ?
O1 C1 C2 104.75(13) . . ?
O1 C1 C15 108.75(14) . . ?
C2 C1 H1 107.4 . . ?
C15 C1 H1 107.4 . . ?
C15 C1 C2 120.50(14) . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 C6 128.51(14) . . ?
C3 C2 C1 100.37(13) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 C6 98.99(13) . . ?
C6 C2 H2A 108.9 . . ?
N1 C3 C2 116.27(15) . . ?
N1 C3 C4 128.03(16) . . ?
C2 C3 C4 111.87(14) . . ?
C3 C4 H4A 111.7 . . ?
C3 C4 H4B 111.7 . . ?
C3 C4 C5 100.21(13) . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4A 111.7 . . ?
C5 C4 H4B 111.7 . . ?
C4 C5 H5 104.0 . . ?
C4 C5 C6 105.85(13) . . ?
C4 C5 C10 119.17(13) . . ?
C6 C5 H5 104.0 . . ?
C10 C5 H5 104.0 . . ?
C10 C5 C6 117.80(13) . . ?
C5 C6 C2 97.65(12) . . ?
C7 C6 C2 114.60(13) . . ?
C7 C6 C5 107.68(12) . . ?
C7 C6 C16 112.90(13) . . ?
C16 C6 C2 109.49(13) . . ?
C16 C6 C5 113.66(13) . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.31(13) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 C7 111.11(13) . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9 103.7 . . ?
C8 C9 C10 109.91(13) . . ?
C8 C9 C14 117.34(13) . . ?
C10 C9 H9 103.7 . . ?
C14 C9 H9 103.7 . . ?
C14 C9 C10 116.43(13) . . ?
C5 C10 C9 106.78(12) . . ?
C11 C10 C5 114.76(13) . . ?
C11 C10 C9 107.94(13) . . ?
C11 C10 C17 107.86(13) . . ?
C17 C10 C5 105.06(13) . . ?
C17 C10 C9 114.66(13) . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 111.57(13) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.10(14) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
O2 C13 C12 110.14(14) . . ?
O2 C13 H13 107.5 . . ?
O2 C13 C14 109.96(13) . . ?
C12 C13 H13 107.5 . . ?
C12 C13 C14 113.85(14) . . ?
C14 C13 H13 107.5 . . ?
C13 C14 C9 105.35(13) . . ?
C18 C14 C9 108.46(13) . . ?
C18 C14 C13 107.90(14) . . ?
C19 C14 C9 115.38(13) . . ?
C19 C14 C13 112.38(14) . . ?
C19 C14 C18 107.11(14) . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
O1 N1 C3 C2 -5.4(2) . . . . ?
O1 N1 C3 C4 -161.37(16) . . . . ?
O2 C13 C12 C11 -177.69(13) . . . . ?
O2 C13 C14 C9 -178.60(12) . . . . ?
O2 C13 C14 C18 65.69(16) . . . . ?
O2 C13 C14 C19 -52.18(18) . . . . ?
N1 O1 C1 C2 6.67(17) . . . . ?
N1 O1 C1 C15 136.73(14) . . . . ?
C1 O1 N1 C3 -1.18(18) . . . . ?
C1 C2 C3 N1 9.19(19) . . . . ?
C1 C2 C3 C4 168.97(14) . . . . ?
C2 C6 C7 C8 140.76(14) . . . . ?
C3 C2 C1 O1 -8.69(16) . . . . ?
C3 C2 C1 C15 -131.42(16) . . . . ?
C4 C5 C6 C2 45.01(15) . . . . ?
C4 C5 C6 C7 163.94(13) . . . . ?
C4 C5 C6 C16 -70.23(16) . . . . ?
C4 C5 C10 C9 149.63(14) . . . . ?
C4 C5 C10 C11 30.1(2) . . . . ?
C4 C5 C10 C17 -88.20(16) . . . . ?
C5 C4 C3 N1 147.86(17) . . . . ?
C5 C4 C3 C2 -8.98(17) . . . . ?
C5 C6 C2 C1 -158.50(16) . . . . ?
C5 C6 C2 C3 -47.48(14) . . . . ?
C5 C6 C7 C8 33.32(18) . . . . ?
C5 C10 C9 C8 43.69(16) . . . . ?
C5 C10 C9 C14 -179.79(12) . . . . ?
C5 C10 C11 C12 172.12(13) . . . . ?
C6 C2 C1 O1 101.71(18) . . . . ?
C6 C2 C1 C15 -21.0(3) . . . . ?
C6 C2 C3 N1 -122.86(15) . . . . ?
C6 C2 C3 C4 36.92(16) . . . . ?
C6 C5 C4 C3 -23.29(16) . . . . ?
C6 C5 C10 C9 19.23(18) . . . . ?
C6 C5 C10 C11 -100.33(16) . . . . ?
C6 C5 C10 C17 141.40(14) . . . . ?
C7 C6 C2 C1 88.0(2) . . . . ?
C7 C6 C2 C3 -160.96(13) . . . . ?
C7 C8 C9 C10 -69.61(16) . . . . ?
C7 C8 C9 C14 154.31(13) . . . . ?
C9 C8 C7 C6 25.93(19) . . . . ?
C9 C10 C11 C12 53.21(17) . . . . ?
C10 C5 C4 C3 -158.84(14) . . . . ?
C10 C5 C6 C2 -178.72(13) . . . . ?
C10 C5 C6 C7 -59.79(17) . . . . ?
C10 C5 C6 C16 66.04(18) . . . . ?
C11 C10 C9 C8 167.56(13) . . . . ?
C11 C10 C9 C14 -55.92(17) . . . . ?
C12 C13 C14 C9 -54.47(17) . . . . ?
C12 C13 C14 C18 -170.18(13) . . . . ?
C12 C13 C14 C19 71.96(18) . . . . ?
C13 C12 C11 C10 -56.41(18) . . . . ?
C13 C14 C9 C8 -171.65(13) . . . . ?
C13 C14 C9 C10 55.10(17) . . . . ?
C14 C13 C12 C11 58.28(18) . . . . ?
C16 C6 C2 C1 -40.0(2) . . . . ?
C16 C6 C2 C3 71.01(15) . . . . ?
C16 C6 C7 C8 -92.96(17) . . . . ?
C17 C10 C9 C8 -72.22(17) . . . . ?
C17 C10 C9 C14 64.29(18) . . . . ?
C17 C10 C11 C12 -71.19(17) . . . . ?
C18 C14 C9 C8 -56.33(18) . . . . ?
C18 C14 C9 C10 170.42(13) . . . . ?
C19 C14 C9 C8 63.79(19) . . . . ?
C19 C14 C9 C10 -69.46(18) . . . . ?

