# 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_dan10126
_database_code_depnum_ccdc_archive 'CCDC 2279510'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2023-07-05 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2019.11-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H29 N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         391.49

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.6191(12)
_cell_length_b                   9.9208(5)
_cell_length_c                   20.1969(8)
_cell_angle_alpha                90
_cell_angle_beta                 120.649(2)
_cell_angle_gamma                90
_cell_volume                     4761.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4740
_cell_measurement_theta_min      3.7205
_cell_measurement_theta_max      66.3584
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680

_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption
correction. Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M.
& Stalke D., J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu sealed tube'
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       'Bruker APEXII Diffractometer'
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       'phi/omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            38113
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         66.90
_diffrn_reflns_theta_full        66.90
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24

_refine_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.

A badly disordered half benzene molecule was found in the 
asymmetrical unit and could not be satisfactorily refined. The program 
SQUEEZE (Spek, A.L. (2015). Acta Cryst. C71, 9-18.) was therefore used to
remove mathematically the effect of the solvent.
The quoted formula and derived parameters are not included the squeezed
solvent molecule.
;

_reflns_number_total             4226
_reflns_number_gt                3057
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1257
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_number_reflns         4226
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+4.6723P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker APEX3 v2019.11-0 Photon III'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.75820(7) 0.13759(17) 0.36970(9) 0.0209(4) Uani d . . . 1 . .
O O1 0.69376(6) 0.10223(17) 0.40561(8) 0.0342(4) Uani d . . . 1 . .
O O2 0.76096(6) 0.21939(15) 0.16574(8) 0.0285(4) Uani d . . . 1 . .
O O3 0.75422(6) -0.00358(15) 0.14192(8) 0.0292(4) Uani d . . . 1 . .
C C1 0.70706(9) 0.0974(2) 0.35560(12) 0.0229(5) Uani d . . . 1 . .
C C2 0.66666(9) 0.0411(2) 0.27686(11) 0.0215(4) Uani d . . . 1 . .
H H2A 0.627752 0.059358 0.2648 0.026 Uiso calc U . R 1 . .
H H2B 0.67151 -0.057941 0.278453 0.026 Uiso calc U . R 1 . .
C C3 0.67372(8) 0.09818(19) 0.21129(11) 0.0188(4) Uani d . . . 1 . .
C C4 0.73628(8) 0.06900(19) 0.23841(11) 0.0193(4) Uani d . . . 1 . .
H H4 0.742825 -0.029904 0.24864 0.023 Uiso calc U . R 1 . .
C C5 0.77572(8) 0.1431(2) 0.31267(11) 0.0207(4) Uani d . . . 1 . .
H H5A 0.81384 0.103671 0.335313 0.025 Uiso calc U . R 1 . .
H H5B 0.778087 0.238687 0.300479 0.025 Uiso calc U . R 1 . .
C C6 0.66010(8) 0.25027(19) 0.20064(11) 0.0190(4) Uani d . . . 1 . .
H H6A 0.670735 0.287703 0.164373 0.023 Uiso calc U . R 1 . .
H H6B 0.682996 0.296441 0.2507 0.023 Uiso calc U . R 1 . .
C C7 0.59724(8) 0.2797(2) 0.16974(11) 0.0217(4) Uani d . . . 1 . .
H H7 0.587815 0.240465 0.20741 0.026 Uiso calc U . R 1 . .
C C8 0.56083(9) 0.2073(2) 0.09326(12) 0.0264(5) Uani d . . . 1 . .
H H8A 0.569273 0.242613 0.054397 0.032 Uiso calc U . R 1 . .
H H8B 0.520584 0.224475 0.07468 0.032 Uiso calc U . R 1 . .
C C9 0.57219(9) 0.0554(2) 0.10306(13) 0.0274(5) Uani d . . . 1 . .
H H9A 0.549545 0.010304 0.052613 0.033 Uiso calc U . R 1 . .
H H9B 0.560462 0.018997 0.13837 0.033 Uiso calc U . R 1 . .
C C10 0.63465(9) 0.0247(2) 0.13534(11) 0.0235(5) Uani d . . . 1 . .
H H10A 0.644886 0.05097 0.09675 0.028 Uiso calc U . R 1 . .
H H10B 0.640705 -0.07363 0.143825 0.028 Uiso calc U . R 1 . .
C C11 0.75204(8) 0.1062(2) 0.17898(11) 0.0219(4) Uani d . . . 1 . .
C C12 0.76866(11) 0.0198(3) 0.08291(14) 0.0422(6) Uani d . . . 1 . .
H H12A 0.736203 0.058543 0.037184 0.063 Uiso calc U . R 1 . .
H H12B 0.779011 -0.065909 0.069266 0.063 Uiso calc U . R 1 . .
H H12C 0.800486 0.082373 0.102539 0.063 Uiso calc U . R 1 . .
C C13 0.80096(9) 0.1808(2) 0.44676(11) 0.0251(5) Uani d . . . 1 . .
H H13A 0.782321 0.209968 0.475194 0.03 Uiso calc U . R 1 . .
H H13B 0.821403 0.259252 0.442622 0.03 Uiso calc U . R 1 . .
C C21 0.58805(8) 0.4306(2) 0.16819(12) 0.0209(4) Uani d . . . 1 . .
C C22 0.59631(9) 0.4935(2) 0.23490(12) 0.0267(5) Uani d . . . 1 . .
H H22 0.606735 0.440785 0.279453 0.032 Uiso calc U . R 1 . .
C C23 0.58963(10) 0.6316(2) 0.23755(13) 0.0307(5) Uani d . . . 1 . .
H H23 0.595632 0.672733 0.283605 0.037 Uiso calc U . R 1 . .
C C24 0.57416(9) 0.7092(2) 0.17268(13) 0.0302(5) Uani d . . . 1 . .
H H24 0.569317 0.80377 0.173965 0.036 Uiso calc U . R 1 . .
C C25 0.56582(9) 0.6483(2) 0.10621(13) 0.0280(5) Uani d . . . 1 . .
H H25 0.555268 0.701457 0.061764 0.034 Uiso calc U . R 1 . .
C C26 0.57270(8) 0.5099(2) 0.10360(12) 0.0242(5) Uani d . . . 1 . .
H H26 0.566894 0.469325 0.057498 0.029 Uiso calc U . R 1 . .
C C31 0.84285(8) 0.0699(2) 0.49180(11) 0.0234(5) Uani d . . . 1 . .
C C32 0.82872(9) -0.0656(2) 0.47761(12) 0.0256(5) Uani d . . . 1 . .
H H32 0.792265 -0.090475 0.437265 0.031 Uiso calc U . R 1 . .
C C33 0.86719(10) -0.1654(2) 0.52161(13) 0.0345(6) Uani d . . . 1 . .
H H33 0.856735 -0.257645 0.511238 0.041 Uiso calc U . R 1 . .
C C34 0.92017(11) -0.1314(3) 0.57993(14) 0.0408(6) Uani d . . . 1 . .
H H34 0.946262 -0.199879 0.60986 0.049 Uiso calc U . R 1 . .
C C35 0.93541(10) 0.0020(3) 0.59493(13) 0.0438(7) Uani d . . . 1 . .
H H35 0.972138 0.025481 0.6351 0.053 Uiso calc U . R 1 . .
C C36 0.89691(10) 0.1036(3) 0.55116(13) 0.0354(6) Uani d . . . 1 . .
H H36 0.907643 0.195611 0.561904 0.042 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.351(3) ?
N1 C13 . 1.458(3) ?
N1 C5 . 1.460(3) ?
O1 C1 . 1.239(2) ?
O2 C11 . 1.209(2) ?
O3 C11 . 1.340(2) ?
O3 C12 . 1.455(3) ?
C1 C2 . 1.509(3) ?
C2 C3 . 1.541(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C10 . 1.536(3) ?
C3 C6 . 1.543(3) ?
C3 C4 . 1.551(3) ?
C4 C11 . 1.516(3) ?
C4 C5 . 1.520(3) ?
C4 H4 . 1.0 ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.544(3) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C21 . 1.516(3) ?
C7 C8 . 1.526(3) ?
C7 H7 . 1.0 ?
C8 C9 . 1.531(3) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.532(3) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C31 . 1.518(3) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C21 C26 . 1.392(3) ?
C21 C22 . 1.394(3) ?
C22 C23 . 1.386(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.386(3) ?
C23 H23 . 0.95 ?
C24 C25 . 1.380(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.390(3) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C31 C32 . 1.388(3) ?
C31 C36 . 1.398(3) ?
C32 C33 . 1.392(3) ?
C32 H32 . 0.95 ?
C33 C34 . 1.373(4) ?
C33 H33 . 0.95 ?
C34 C35 . 1.375(4) ?
C34 H34 . 0.95 ?
C35 C36 . 1.403(4) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C13 . . 120.17(17) ?
C1 N1 C5 . . 125.17(17) ?
C13 N1 C5 . . 114.66(16) ?
C11 O3 C12 . . 115.93(18) ?
O1 C1 N1 . . 121.96(19) ?
O1 C1 C2 . . 120.40(19) ?
N1 C1 C2 . . 117.61(17) ?
C1 C2 C3 . . 114.83(16) ?
C1 C2 H2A . . 108.6 ?
C3 C2 H2A . . 108.6 ?
C1 C2 H2B . . 108.6 ?
C3 C2 H2B . . 108.6 ?
H2A C2 H2B . . 107.5 ?
C10 C3 C2 . . 110.57(16) ?
C10 C3 C6 . . 109.11(16) ?
C2 C3 C6 . . 110.50(16) ?
C10 C3 C4 . . 110.68(16) ?
C2 C3 C4 . . 103.54(15) ?
C6 C3 C4 . . 112.36(16) ?
C11 C4 C5 . . 108.24(16) ?
C11 C4 C3 . . 113.13(16) ?
C5 C4 C3 . . 111.53(16) ?
C11 C4 H4 . . 107.9 ?
C5 C4 H4 . . 107.9 ?
C3 C4 H4 . . 107.9 ?
N1 C5 C4 . . 113.66(16) ?
N1 C5 H5A . . 108.8 ?
C4 C5 H5A . . 108.8 ?
N1 C5 H5B . . 108.8 ?
C4 C5 H5B . . 108.8 ?
H5A C5 H5B . . 107.7 ?
C3 C6 C7 . . 112.65(16) ?
C3 C6 H6A . . 109.1 ?
C7 C6 H6A . . 109.1 ?
C3 C6 H6B . . 109.1 ?
C7 C6 H6B . . 109.1 ?
H6A C6 H6B . . 107.8 ?
C21 C7 C8 . . 115.28(17) ?
C21 C7 C6 . . 109.69(16) ?
C8 C7 C6 . . 110.19(16) ?
C21 C7 H7 . . 107.1 ?
C8 C7 H7 . . 107.1 ?
C6 C7 H7 . . 107.1 ?
C7 C8 C9 . . 110.27(17) ?
C7 C8 H8A . . 109.6 ?
C9 C8 H8A . . 109.6 ?
C7 C8 H8B . . 109.6 ?
C9 C8 H8B . . 109.6 ?
H8A C8 H8B . . 108.1 ?
C8 C9 C10 . . 111.29(17) ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9B . . 109.4 ?
C10 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C9 C10 C3 . . 113.33(17) ?
C9 C10 H10A . . 108.9 ?
C3 C10 H10A . . 108.9 ?
C9 C10 H10B . . 108.9 ?
C3 C10 H10B . . 108.9 ?
H10A C10 H10B . . 107.7 ?
O2 C11 O3 . . 124.01(19) ?
O2 C11 C4 . . 125.05(18) ?
O3 C11 C4 . . 110.94(17) ?
O3 C12 H12A . . 109.5 ?
O3 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
O3 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N1 C13 C31 . . 112.45(16) ?
N1 C13 H13A . . 109.1 ?
C31 C13 H13A . . 109.1 ?
N1 C13 H13B . . 109.1 ?
C31 C13 H13B . . 109.1 ?
H13A C13 H13B . . 107.8 ?
C26 C21 C22 . . 118.29(18) ?
C26 C21 C7 . . 123.05(19) ?
C22 C21 C7 . . 118.65(18) ?
C23 C22 C21 . . 121.36(19) ?
C23 C22 H22 . . 119.3 ?
C21 C22 H22 . . 119.3 ?
C24 C23 C22 . . 119.7(2) ?
C24 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
C25 C24 C23 . . 119.6(2) ?
C25 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
C24 C25 C26 . . 120.7(2) ?
C24 C25 H25 . . 119.6 ?
C26 C25 H25 . . 119.6 ?
C25 C26 C21 . . 120.3(2) ?
C25 C26 H26 . . 119.8 ?
C21 C26 H26 . . 119.8 ?
C32 C31 C36 . . 118.3(2) ?
C32 C31 C13 . . 122.00(18) ?
C36 C31 C13 . . 119.7(2) ?
C31 C32 C33 . . 121.0(2) ?
C31 C32 H32 . . 119.5 ?
C33 C32 H32 . . 119.5 ?
C34 C33 C32 . . 120.3(2) ?
C34 C33 H33 . . 119.8 ?
C32 C33 H33 . . 119.8 ?
C33 C34 C35 . . 119.9(2) ?
C33 C34 H34 . . 120.0 ?
C35 C34 H34 . . 120.0 ?
C34 C35 C36 . . 120.3(2) ?
C34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C31 C36 C35 . . 120.2(2) ?
C31 C36 H36 . . 119.9 ?
C35 C36 H36 . . 119.9 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C13 N1 C1 O1 . . . . 3.7(3) ?
C5 N1 C1 O1 . . . . -175.87(19) ?
C13 N1 C1 C2 . . . . -174.13(17) ?
C5 N1 C1 C2 . . . . 6.3(3) ?
O1 C1 C2 C3 . . . . 152.38(19) ?
N1 C1 C2 C3 . . . . -29.7(3) ?
C1 C2 C3 C10 . . . . 174.56(17) ?
C1 C2 C3 C6 . . . . -64.5(2) ?
C1 C2 C3 C4 . . . . 56.0(2) ?
C10 C3 C4 C11 . . . . 56.5(2) ?
C2 C3 C4 C11 . . . . 175.02(16) ?
C6 C3 C4 C11 . . . . -65.7(2) ?
C10 C3 C4 C5 . . . . 178.82(16) ?
C2 C3 C4 C5 . . . . -62.67(19) ?
C6 C3 C4 C5 . . . . 56.6(2) ?
C1 N1 C5 C4 . . . . -13.5(3) ?
C13 N1 C5 C4 . . . . 166.90(16) ?
C11 C4 C5 N1 . . . . 168.46(16) ?
C3 C4 C5 N1 . . . . 43.4(2) ?
C10 C3 C6 C7 . . . . 54.0(2) ?
C2 C3 C6 C7 . . . . -67.8(2) ?
C4 C3 C6 C7 . . . . 177.12(15) ?
C3 C6 C7 C21 . . . . 174.46(16) ?
C3 C6 C7 C8 . . . . -57.6(2) ?
C21 C7 C8 C9 . . . . -177.63(17) ?
C6 C7 C8 C9 . . . . 57.6(2) ?
C7 C8 C9 C10 . . . . -56.6(2) ?
C8 C9 C10 C3 . . . . 55.2(2) ?
C2 C3 C10 C9 . . . . 69.0(2) ?
C6 C3 C10 C9 . . . . -52.8(2) ?
C4 C3 C10 C9 . . . . -176.89(16) ?
C12 O3 C11 O2 . . . . 0.3(3) ?
C12 O3 C11 C4 . . . . 179.63(18) ?
C5 C4 C11 O2 . . . . -46.5(3) ?
C3 C4 C11 O2 . . . . 77.6(3) ?
C5 C4 C11 O3 . . . . 134.24(17) ?
C3 C4 C11 O3 . . . . -101.63(19) ?
C1 N1 C13 C31 . . . . 98.4(2) ?
C5 N1 C13 C31 . . . . -82.0(2) ?
C8 C7 C21 C26 . . . . -31.8(3) ?
C6 C7 C21 C26 . . . . 93.2(2) ?
C8 C7 C21 C22 . . . . 149.38(19) ?
C6 C7 C21 C22 . . . . -85.6(2) ?
C26 C21 C22 C23 . . . . -0.1(3) ?
C7 C21 C22 C23 . . . . 178.7(2) ?
C21 C22 C23 C24 . . . . 0.3(3) ?
C22 C23 C24 C25 . . . . -0.3(3) ?
C23 C24 C25 C26 . . . . 0.1(3) ?
C24 C25 C26 C21 . . . . 0.1(3) ?
C22 C21 C26 C25 . . . . -0.1(3) ?
C7 C21 C26 C25 . . . . -178.90(19) ?
N1 C13 C31 C32 . . . . -27.3(3) ?
N1 C13 C31 C36 . . . . 154.79(19) ?
C36 C31 C32 C33 . . . . 0.4(3) ?
C13 C31 C32 C33 . . . . -177.54(19) ?
C31 C32 C33 C34 . . . . -0.3(3) ?
C32 C33 C34 C35 . . . . -0.1(4) ?
C33 C34 C35 C36 . . . . 0.4(4) ?
C32 C31 C36 C35 . . . . -0.2(3) ?
C13 C31 C36 C35 . . . . 177.8(2) ?
C34 C35 C36 C31 . . . . -0.2(3) ?



#=============================================================================
#  end of cif data for "dan10126"  (compound 8b)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================

