# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_4e
_database_code_depnum_ccdc_archive 'CCDC 2051437'
loop_
_audit_author_name
_audit_author_address
'Daisuke Uraguchi'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-12-20 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H36 N2 O3'
_chemical_formula_sum            'C27 H36 N2 O3'
_chemical_formula_weight         436.58

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'
O O 0.0492 0.0322 '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'

_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                   8.29650(10)
_cell_length_b                   8.9484(2)
_cell_length_c                   34.1519(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2535.45(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    308
_cell_measurement_theta_min      7.19
_cell_measurement_theta_max      67.54

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.000000
_exptl_crystal_size_mid          0.300000
_exptl_crystal_size_min          0.010000
_exptl_absorpt_coefficient_mu    0.585
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8270
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   Empirical
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'RAPID 100x100 IP-Cu'
_diffrn_measurement_method       RAPID
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29661
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         5.110
_diffrn_reflns_theta_max         68.196
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4629
_reflns_number_gt                4558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+0.3739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1906 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4629
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0800
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.66444(19) 0.47948(18) 0.30902(5) 0.0227(3) Uani 1 1 d . . . . .
H34 H 0.667(2) 0.589(2) 0.3073(5) 0.019(4) Uiso 1 1 d . . . . .
C3 C 0.7045(2) 0.4702(2) 0.37813(5) 0.0301(4) Uani 1 1 d . . . . .
H1 H 0.6832 0.4177 0.4025 0.036 Uiso 1 1 calc R U . . .
H2 H 0.7088 0.5766 0.3834 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8633(2) 0.4159(2) 0.35966(5) 0.0345(4) Uani 1 1 d . . . . .
H3 H 0.9525 0.4785 0.3679 0.041 Uiso 1 1 calc R U . . .
H4 H 0.8857 0.3135 0.3673 0.041 Uiso 1 1 calc R U . . .
C2 C 0.57463(19) 0.43487(18) 0.34763(5) 0.0245(3) Uani 1 1 d . . . . .
C5 C 0.8388(2) 0.4269(2) 0.31524(5) 0.0288(4) Uani 1 1 d . . . . .
H5 H 0.8557 0.3304 0.3030 0.035 Uiso 1 1 calc R U . . .
H6 H 0.9139 0.4980 0.3040 0.035 Uiso 1 1 calc R U . . .
C6 C 0.47196(19) 0.49300(17) 0.25490(4) 0.0215(3) Uani 1 1 d . . . . .
C7 C 0.25700(19) 0.44936(17) 0.20597(5) 0.0235(3) Uani 1 1 d . . . . .
C8 C 0.1354(2) 0.53497(18) 0.22278(5) 0.0254(3) Uani 1 1 d . . . . .
H7 H 0.1470 0.5703 0.2482 0.030 Uiso 1 1 calc R U . . .
C9 C -0.00365(19) 0.56795(18) 0.20166(5) 0.0269(3) Uani 1 1 d . . . . .
C10 C -0.0197(2) 0.51247(19) 0.16372(5) 0.0296(4) Uani 1 1 d . . . . .
H8 H -0.1120 0.5350 0.1494 0.035 Uiso 1 1 calc R U . . .
C11 C 0.0992(2) 0.42418(19) 0.14677(5) 0.0284(4) Uani 1 1 d . . . . .
C12 C 0.2382(2) 0.39379(18) 0.16810(5) 0.0259(3) Uani 1 1 d . . . . .
H9 H 0.3194 0.3359 0.1570 0.031 Uiso 1 1 calc R U . . .
C13 C -0.1347(2) 0.6632(2) 0.21939(6) 0.0348(4) Uani 1 1 d . . . . .
H10 H -0.1011 0.6977 0.2447 0.052 Uiso 1 1 calc R U . . .
H11 H -0.2314 0.6051 0.2220 0.052 Uiso 1 1 calc R U . . .
H12 H -0.1552 0.7475 0.2027 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0805(2) 0.3626(2) 0.10579(5) 0.0383(4) Uani 1 1 d . . . . .
H13 H 0.1826 0.3660 0.0926 0.057 Uiso 1 1 calc R U . . .
H14 H 0.0034 0.4216 0.0917 0.057 Uiso 1 1 calc R U . . .
H15 H 0.0437 0.2610 0.1071 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4223(2) 0.52868(19) 0.35040(5) 0.0288(4) Uani 1 1 d . . . . .
C17 C 0.5301(2) 0.26700(17) 0.34680(5) 0.0270(4) Uani 1 1 d . . . . .
H16 H 0.4445 0.2525 0.3278 0.032 Uiso 1 1 calc R U . . .
H17 H 0.6230 0.2110 0.3378 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4759(2) 0.20237(18) 0.38570(5) 0.0286(4) Uani 1 1 d . . . . .
C19 C 0.3193(2) 0.2162(2) 0.39929(5) 0.0327(4) Uani 1 1 d . . . . .
H18 H 0.2447 0.2701 0.3847 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2716(2) 0.1510(2) 0.43444(5) 0.0353(4) Uani 1 1 d . . . . .
H19 H 0.1658 0.1630 0.4428 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3775(2) 0.0687(2) 0.45726(5) 0.0348(4) Uani 1 1 d . . . . .
C22 C 0.5358(3) 0.0569(2) 0.44366(5) 0.0407(5) Uani 1 1 d . . . . .
H20 H 0.6108 0.0039 0.4584 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5835(2) 0.1222(2) 0.40883(5) 0.0357(4) Uani 1 1 d . . . . .
H21 H 0.6899 0.1122 0.4007 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3281(3) -0.0105(3) 0.49537(6) 0.0453(5) Uani 1 1 d . . . . .
C25 C 0.1525(3) 0.0221(3) 0.50647(6) 0.0491(5) Uani 1 1 d . . . . .
H22 H 0.1243 -0.0345 0.5294 0.074 Uiso 1 1 calc R U . . .
H23 H 0.0831 -0.0057 0.4852 0.074 Uiso 1 1 calc R U . . .
H24 H 0.1403 0.1268 0.5118 0.074 Uiso 1 1 calc R U . . .
C26 C 0.3452(5) -0.1799(3) 0.48941(8) 0.0770(9) Uani 1 1 d . . . . .
H25 H 0.4553 -0.2034 0.4833 0.116 Uiso 1 1 calc R U . . .
H26 H 0.2770 -0.2112 0.4682 0.116 Uiso 1 1 calc R U . . .
H27 H 0.3141 -0.2309 0.5130 0.116 Uiso 1 1 calc R U . . .
C27 C 0.4358(3) 0.0417(4) 0.52882(6) 0.0706(9) Uani 1 1 d . . . . .
H28 H 0.5464 0.0222 0.5224 0.106 Uiso 1 1 calc R U . . .
H29 H 0.4078 -0.0112 0.5523 0.106 Uiso 1 1 calc R U . . .
H30 H 0.4210 0.1470 0.5328 0.106 Uiso 1 1 calc R U . . .
N1 N 0.59275(17) 0.42050(16) 0.27368(4) 0.0233(3) Uani 1 1 d . . . . .
H35 H 0.602(2) 0.332(3) 0.2685(5) 0.021(4) Uiso 1 1 d . . . . .
N2 N 0.39869(17) 0.41018(16) 0.22659(4) 0.0252(3) Uani 1 1 d . . . . .
H36 H 0.434(3) 0.322(3) 0.2237(6) 0.031(5) Uiso 1 1 d . . . . .
O1 O 0.43568(14) 0.62453(12) 0.26219(3) 0.0261(3) Uani 1 1 d . . . . .
O2 O 0.28905(15) 0.48767(14) 0.34192(4) 0.0377(3) Uani 1 1 d . . . . .
O3 O 0.45548(16) 0.66935(15) 0.36150(5) 0.0431(3) Uani 1 1 d . . . . .
C28 C 0.3218(3) 0.7723(3) 0.35914(10) 0.0667(8) Uani 1 1 d . . . . .
H31 H 0.2794 0.7723 0.3330 0.100 Uiso 1 1 calc R U . . .
H32 H 0.3580 0.8710 0.3657 0.100 Uiso 1 1 calc R U . . .
H33 H 0.2391 0.7420 0.3771 0.100 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
C1 N1 1.445(2) . ?
C1 C5 1.536(2) . ?
C1 C2 1.566(2) . ?
C1 H34 0.981(18) . ?
C3 C2 1.532(2) . ?
C3 C4 1.540(3) . ?
C3 H1 0.9700 . ?
C3 H2 0.9700 . ?
C4 C5 1.534(2) . ?
C4 H3 0.9700 . ?
C4 H4 0.9700 . ?
C2 C15 1.520(2) . ?
C2 C17 1.547(2) . ?
C5 H5 0.9700 . ?
C5 H6 0.9700 . ?
C6 O1 1.2401(19) . ?
C6 N1 1.355(2) . ?
C6 N2 1.361(2) . ?
C7 C8 1.391(2) . ?
C7 C12 1.394(2) . ?
C7 N2 1.414(2) . ?
C8 C9 1.392(2) . ?
C8 H7 0.9300 . ?
C9 C10 1.394(2) . ?
C9 C13 1.509(2) . ?
C10 C11 1.390(3) . ?
C10 H8 0.9300 . ?
C11 C12 1.391(2) . ?
C11 C14 1.512(2) . ?
C12 H9 0.9300 . ?
C13 H10 0.9600 . ?
C13 H11 0.9600 . ?
C13 H12 0.9600 . ?
C14 H13 0.9600 . ?
C14 H14 0.9600 . ?
C14 H15 0.9600 . ?
C15 O2 1.201(2) . ?
C15 O3 1.343(2) . ?
C17 C18 1.517(2) . ?
C17 H16 0.9700 . ?
C17 H17 0.9700 . ?
C18 C19 1.385(3) . ?
C18 C23 1.392(3) . ?
C19 C20 1.392(2) . ?
C19 H18 0.9300 . ?
C20 C21 1.386(3) . ?
C20 H19 0.9300 . ?
C21 C22 1.397(3) . ?
C21 C24 1.538(3) . ?
C22 C23 1.383(3) . ?
C22 H20 0.9300 . ?
C23 H21 0.9300 . ?
C24 C27 1.524(3) . ?
C24 C25 1.533(3) . ?
C24 C26 1.536(4) . ?
C25 H22 0.9600 . ?
C25 H23 0.9600 . ?
C25 H24 0.9600 . ?
C26 H25 0.9600 . ?
C26 H26 0.9600 . ?
C26 H27 0.9600 . ?
C27 H28 0.9600 . ?
C27 H29 0.9600 . ?
C27 H30 0.9600 . ?
N1 H35 0.81(2) . ?
N2 H36 0.85(2) . ?
O3 C28 1.444(3) . ?
C28 H31 0.9600 . ?
C28 H32 0.9600 . ?
C28 H33 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 C1 C5 113.04(13) . . ?
N1 C1 C2 114.47(13) . . ?
C5 C1 C2 104.68(13) . . ?
N1 C1 H34 108.9(10) . . ?
C5 C1 H34 107.0(11) . . ?
C2 C1 H34 108.3(10) . . ?
C2 C3 C4 104.97(13) . . ?
C2 C3 H1 110.8 . . ?
C4 C3 H1 110.8 . . ?
C2 C3 H2 110.8 . . ?
C4 C3 H2 110.8 . . ?
H1 C3 H2 108.8 . . ?
C5 C4 C3 105.75(14) . . ?
C5 C4 H3 110.6 . . ?
C3 C4 H3 110.6 . . ?
C5 C4 H4 110.6 . . ?
C3 C4 H4 110.6 . . ?
H3 C4 H4 108.7 . . ?
C15 C2 C3 115.38(14) . . ?
C15 C2 C17 109.80(13) . . ?
C3 C2 C17 112.38(14) . . ?
C15 C2 C1 107.89(13) . . ?
C3 C2 C1 100.69(13) . . ?
C17 C2 C1 110.22(13) . . ?
C4 C5 C1 106.36(14) . . ?
C4 C5 H5 110.5 . . ?
C1 C5 H5 110.5 . . ?
C4 C5 H6 110.5 . . ?
C1 C5 H6 110.5 . . ?
H5 C5 H6 108.6 . . ?
O1 C6 N1 122.60(14) . . ?
O1 C6 N2 123.43(14) . . ?
N1 C6 N2 113.94(14) . . ?
C8 C7 C12 119.89(16) . . ?
C8 C7 N2 122.27(15) . . ?
C12 C7 N2 117.78(15) . . ?
C7 C8 C9 120.25(15) . . ?
C7 C8 H7 119.9 . . ?
C9 C8 H7 119.9 . . ?
C8 C9 C10 119.05(15) . . ?
C8 C9 C13 120.60(16) . . ?
C10 C9 C13 120.34(15) . . ?
C11 C10 C9 121.42(15) . . ?
C11 C10 H8 119.3 . . ?
C9 C10 H8 119.3 . . ?
C10 C11 C12 118.79(16) . . ?
C10 C11 C14 121.31(16) . . ?
C12 C11 C14 119.90(16) . . ?
C11 C12 C7 120.57(16) . . ?
C11 C12 H9 119.7 . . ?
C7 C12 H9 119.7 . . ?
C9 C13 H10 109.5 . . ?
C9 C13 H11 109.5 . . ?
H10 C13 H11 109.5 . . ?
C9 C13 H12 109.5 . . ?
H10 C13 H12 109.5 . . ?
H11 C13 H12 109.5 . . ?
C11 C14 H13 109.5 . . ?
C11 C14 H14 109.5 . . ?
H13 C14 H14 109.5 . . ?
C11 C14 H15 109.5 . . ?
H13 C14 H15 109.5 . . ?
H14 C14 H15 109.5 . . ?
O2 C15 O3 122.90(16) . . ?
O2 C15 C2 125.58(16) . . ?
O3 C15 C2 111.41(14) . . ?
C18 C17 C2 115.15(13) . . ?
C18 C17 H16 108.5 . . ?
C2 C17 H16 108.5 . . ?
C18 C17 H17 108.5 . . ?
C2 C17 H17 108.5 . . ?
H16 C17 H17 107.5 . . ?
C19 C18 C23 117.25(16) . . ?
C19 C18 C17 122.50(16) . . ?
C23 C18 C17 120.23(16) . . ?
C18 C19 C20 121.21(18) . . ?
C18 C19 H18 119.4 . . ?
C20 C19 H18 119.4 . . ?
C21 C20 C19 121.81(18) . . ?
C21 C20 H19 119.1 . . ?
C19 C20 H19 119.1 . . ?
C20 C21 C22 116.70(17) . . ?
C20 C21 C24 123.46(18) . . ?
C22 C21 C24 119.82(18) . . ?
C23 C22 C21 121.54(19) . . ?
C23 C22 H20 119.2 . . ?
C21 C22 H20 119.2 . . ?
C22 C23 C18 121.48(19) . . ?
C22 C23 H21 119.3 . . ?
C18 C23 H21 119.3 . . ?
C27 C24 C25 108.28(18) . . ?
C27 C24 C26 110.3(2) . . ?
C25 C24 C26 108.0(2) . . ?
C27 C24 C21 109.67(19) . . ?
C25 C24 C21 112.04(18) . . ?
C26 C24 C21 108.55(17) . . ?
C24 C25 H22 109.5 . . ?
C24 C25 H23 109.5 . . ?
H22 C25 H23 109.5 . . ?
C24 C25 H24 109.5 . . ?
H22 C25 H24 109.5 . . ?
H23 C25 H24 109.5 . . ?
C24 C26 H25 109.5 . . ?
C24 C26 H26 109.5 . . ?
H25 C26 H26 109.5 . . ?
C24 C26 H27 109.5 . . ?
H25 C26 H27 109.5 . . ?
H26 C26 H27 109.5 . . ?
C24 C27 H28 109.5 . . ?
C24 C27 H29 109.5 . . ?
H28 C27 H29 109.5 . . ?
C24 C27 H30 109.5 . . ?
H28 C27 H30 109.5 . . ?
H29 C27 H30 109.5 . . ?
C6 N1 C1 121.66(14) . . ?
C6 N1 H35 115.8(13) . . ?
C1 N1 H35 119.6(13) . . ?
C6 N2 C7 126.13(14) . . ?
C6 N2 H36 115.6(14) . . ?
C7 N2 H36 117.6(14) . . ?
C15 O3 C28 115.14(16) . . ?
O3 C28 H31 109.5 . . ?
O3 C28 H32 109.5 . . ?
H31 C28 H32 109.5 . . ?
O3 C28 H33 109.5 . . ?
H31 C28 H33 109.5 . . ?
H32 C28 H33 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
C2 C3 C4 C5 27.74(18) . . . . ?
C4 C3 C2 C15 -156.51(14) . . . . ?
C4 C3 C2 C17 76.57(17) . . . . ?
C4 C3 C2 C1 -40.70(16) . . . . ?
N1 C1 C2 C15 -75.58(17) . . . . ?
C5 C1 C2 C15 160.10(13) . . . . ?
N1 C1 C2 C3 163.14(14) . . . . ?
C5 C1 C2 C3 38.82(16) . . . . ?
N1 C1 C2 C17 44.30(18) . . . . ?
C5 C1 C2 C17 -80.02(16) . . . . ?
C3 C4 C5 C1 -2.77(19) . . . . ?
N1 C1 C5 C4 -147.75(15) . . . . ?
C2 C1 C5 C4 -22.53(17) . . . . ?
C12 C7 C8 C9 -1.3(2) . . . . ?
N2 C7 C8 C9 -178.54(14) . . . . ?
C7 C8 C9 C10 0.8(2) . . . . ?
C7 C8 C9 C13 -178.81(15) . . . . ?
C8 C9 C10 C11 0.6(2) . . . . ?
C13 C9 C10 C11 -179.86(15) . . . . ?
C9 C10 C11 C12 -1.3(2) . . . . ?
C9 C10 C11 C14 179.24(16) . . . . ?
C10 C11 C12 C7 0.8(2) . . . . ?
C14 C11 C12 C7 -179.78(15) . . . . ?
C8 C7 C12 C11 0.5(2) . . . . ?
N2 C7 C12 C11 177.87(14) . . . . ?
C3 C2 C15 O2 -148.38(17) . . . . ?
C17 C2 C15 O2 -20.2(2) . . . . ?
C1 C2 C15 O2 99.98(19) . . . . ?
C3 C2 C15 O3 35.4(2) . . . . ?
C17 C2 C15 O3 163.61(14) . . . . ?
C1 C2 C15 O3 -76.24(17) . . . . ?
C15 C2 C17 C18 -74.03(18) . . . . ?
C3 C2 C17 C18 55.8(2) . . . . ?
C1 C2 C17 C18 167.25(14) . . . . ?
C2 C17 C18 C19 82.7(2) . . . . ?
C2 C17 C18 C23 -99.05(19) . . . . ?
C23 C18 C19 C20 -0.7(3) . . . . ?
C17 C18 C19 C20 177.62(16) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C19 C20 C21 C22 1.3(3) . . . . ?
C19 C20 C21 C24 -177.38(18) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C24 C21 C22 C23 177.73(19) . . . . ?
C21 C22 C23 C18 -0.1(3) . . . . ?
C19 C18 C23 C22 1.0(3) . . . . ?
C17 C18 C23 C22 -177.37(17) . . . . ?
C20 C21 C24 C27 -124.5(2) . . . . ?
C22 C21 C24 C27 56.9(3) . . . . ?
C20 C21 C24 C25 -4.2(3) . . . . ?
C22 C21 C24 C25 177.16(19) . . . . ?
C20 C21 C24 C26 114.9(3) . . . . ?
C22 C21 C24 C26 -63.7(3) . . . . ?
O1 C6 N1 C1 13.6(2) . . . . ?
N2 C6 N1 C1 -168.58(14) . . . . ?
C5 C1 N1 C6 -153.85(14) . . . . ?
C2 C1 N1 C6 86.41(18) . . . . ?
O1 C6 N2 C7 -10.9(3) . . . . ?
N1 C6 N2 C7 171.25(14) . . . . ?
C8 C7 N2 C6 -31.2(2) . . . . ?
C12 C7 N2 C6 151.48(16) . . . . ?
O2 C15 O3 C28 -5.4(3) . . . . ?
C2 C15 O3 C28 170.93(19) . . . . ?

_refine_diff_density_max         0.162
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.033

