# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_231226d_0m
_database_code_depnum_ccdc_archive 'CCDC 2369006'
loop_
_audit_author_name
_audit_author_address
'Huawen Huang'
;Xiangtan University
China
;
_audit_update_record             
;
2024-07-09 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H25 N O3'
_chemical_formula_weight         423.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1825(4)
_cell_length_b                   8.4357(2)
_cell_length_c                   19.1184(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.3020(10)
_cell_angle_gamma                90
_cell_volume                     2116.94(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      72.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.435
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_process_details   'SADABS, Sheldrick,2014'
_exptl_absorpt_special_details   'SADABS, Sheldrick,2014'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40852
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.041
_diffrn_reflns_theta_max         72.415
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6296
_reflns_number_gt                5832
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0605P)²+0.6666P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0103(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6296
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_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 0.60629(9) 0.20559(15) 0.39141(5) 0.0289(2) Uani 1 1 d . . . . .
H1A H 0.613509 0.317844 0.379631 0.043 Uiso 1 1 calc R U . . .
H1B H 0.596409 0.143144 0.348094 0.043 Uiso 1 1 calc R U . . .
H1C H 0.667946 0.169410 0.419437 0.043 Uiso 1 1 calc R U . . .
C2 C 0.52375(7) 0.25344(12) 0.49551(5) 0.01970(18) Uani 1 1 d . . . . .
C3 C 0.59926(7) 0.35714(11) 0.52301(5) 0.01857(17) Uani 1 1 d . . . . .
H3 H 0.654217 0.384240 0.496471 0.022 Uiso 1 1 calc R U . . .
C4 C 0.59367(7) 0.42103(11) 0.58986(4) 0.01690(17) Uani 1 1 d . . . . .
H4 H 0.644844 0.492688 0.608451 0.020 Uiso 1 1 calc R U . . .
C5 C 0.51394(6) 0.38118(10) 0.62986(4) 0.01534(16) Uani 1 1 d . . . . .
C6 C 0.43935(7) 0.27416(12) 0.60159(5) 0.02135(19) Uani 1 1 d . . . . .
H6 H 0.385287 0.244520 0.628483 0.026 Uiso 1 1 calc R U . . .
C7 C 0.44374(7) 0.21163(13) 0.53524(5) 0.0238(2) Uani 1 1 d . . . . .
H7 H 0.392504 0.140231 0.516511 0.029 Uiso 1 1 calc R U . . .
C8 C 0.50602(6) 0.44291(10) 0.70200(4) 0.01455(16) Uani 1 1 d . . . . .
C9 C 0.59399(6) 0.54032(10) 0.73669(4) 0.01442(16) Uani 1 1 d . . . . .
H9 H 0.618378 0.618344 0.702609 0.017 Uiso 1 1 calc R U . . .
C10 C 0.68068(8) 0.42247(13) 0.76165(5) 0.0246(2) Uani 1 1 d . . . . .
H10A H 0.658320 0.311839 0.752285 0.029 Uiso 1 1 calc R U . . .
H10B H 0.741884 0.442931 0.736669 0.029 Uiso 1 1 calc R U . . .
C11 C 0.70455(6) 0.44972(11) 0.84130(4) 0.01553(16) Uani 1 1 d . . . . .
C12 C 0.62714(6) 0.57098(10) 0.85979(4) 0.01423(16) Uani 1 1 d . . . . .
C13 C 0.56850(6) 0.62412(10) 0.80335(4) 0.01398(16) Uani 1 1 d . . . . .
C14 C 0.81432(7) 0.51099(11) 0.85892(5) 0.01920(18) Uani 1 1 d . . . . .
H14A H 0.824783 0.606500 0.831302 0.029 Uiso 1 1 calc R U . . .
H14B H 0.862856 0.429020 0.847547 0.029 Uiso 1 1 calc R U . . .
H14C H 0.824989 0.536320 0.909083 0.029 Uiso 1 1 calc R U . . .
C15 C 0.69478(6) 0.29920(11) 0.88388(5) 0.01747(17) Uani 1 1 d . . . . .
C16 C 0.49347(6) 0.75637(10) 0.80061(4) 0.01393(16) Uani 1 1 d . . . . .
C17 C 0.38799(7) 0.73141(11) 0.79422(4) 0.01634(17) Uani 1 1 d . . . . .
H17 H 0.361930 0.626345 0.792261 0.020 Uiso 1 1 calc R U . . .
C18 C 0.32083(7) 0.85975(12) 0.79071(5) 0.02056(18) Uani 1 1 d . . . . .
H18 H 0.249417 0.841557 0.787114 0.025 Uiso 1 1 calc R U . . .
C19 C 0.35796(8) 1.01379(12) 0.79246(5) 0.02292(19) Uani 1 1 d . . . . .
H19 H 0.312091 1.100897 0.789735 0.028 Uiso 1 1 calc R U . . .
C20 C 0.46272(8) 1.04029(11) 0.79823(5) 0.02269(19) Uani 1 1 d . . . . .
H20 H 0.488429 1.145550 0.799266 0.027 Uiso 1 1 calc R U . . .
C21 C 0.52959(7) 0.91242(11) 0.80247(5) 0.01865(17) Uani 1 1 d . . . . .
H21 H 0.600935 0.931328 0.806698 0.022 Uiso 1 1 calc R U . . .
C22 C 0.62440(6) 0.60062(10) 0.93519(4) 0.01439(16) Uani 1 1 d . . . . .
C23 C 0.64632(6) 0.46932(10) 0.97990(5) 0.01569(16) Uani 1 1 d . . . . .
C24 C 0.64144(7) 0.48595(12) 1.05230(5) 0.02072(18) Uani 1 1 d . . . . .
H24 H 0.655208 0.397371 1.082363 0.025 Uiso 1 1 calc R U . . .
C25 C 0.61660(8) 0.63115(12) 1.08059(5) 0.02210(19) Uani 1 1 d . . . . .
H25 H 0.612438 0.640856 1.129745 0.027 Uiso 1 1 calc R U . . .
C26 C 0.59785(8) 0.76209(12) 1.03727(5) 0.02060(18) Uani 1 1 d . . . . .
H26 H 0.582583 0.861936 1.056747 0.025 Uiso 1 1 calc R U . . .
C27 C 0.60161(7) 0.74587(11) 0.96488(5) 0.01789(17) Uani 1 1 d . . . . .
H27 H 0.588406 0.835414 0.935307 0.021 Uiso 1 1 calc R U . . .
C28 C 0.66969(8) 0.17887(12) 0.99672(6) 0.0252(2) Uani 1 1 d . . . . .
H28A H 0.671281 0.083089 0.967828 0.038 Uiso 1 1 calc R U . . .
H28B H 0.608111 0.178290 1.021779 0.038 Uiso 1 1 calc R U . . .
H28C H 0.730002 0.181329 1.030750 0.038 Uiso 1 1 calc R U . . .
N1 N 0.66919(6) 0.31932(9) 0.95152(4) 0.01812(16) Uani 1 1 d . . . . .
O1 O 0.52042(6) 0.18577(10) 0.43082(4) 0.02769(17) Uani 1 1 d . . . . .
O2 O 0.43380(5) 0.40621(8) 0.73478(4) 0.02080(15) Uani 1 1 d . . . . .
O3 O 0.71278(6) 0.16773(9) 0.86048(4) 0.02529(16) Uani 1 1 d . . . . .


_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 O1 1.4263(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.3593(11) . ?
C2 C3 1.3913(13) . ?
C2 C7 1.4006(14) . ?
C3 C4 1.3953(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.3968(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.4055(12) . ?
C5 C8 1.4869(11) . ?
C6 C7 1.3800(13) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 O2 1.2269(10) . ?
C8 C9 1.5225(12) . ?
C9 C13 1.5218(11) . ?
C9 C10 1.5559(13) . ?
C9 H9 1.0000 . ?
C10 C11 1.5434(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5098(11) . ?
C11 C15 1.5202(13) . ?
C11 C14 1.5441(12) . ?
C12 C13 1.3448(12) . ?
C12 C22 1.4666(11) . ?
C13 C16 1.4886(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 O3 1.2271(11) . ?
C15 N1 1.3769(12) . ?
C16 C21 1.3992(12) . ?
C16 C17 1.4006(12) . ?
C17 C18 1.3962(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.3879(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.3932(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.3907(13) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.3948(12) . ?
C22 C23 1.4125(12) . ?
C23 C24 1.3986(12) . ?
C23 N1 1.4200(11) . ?
C24 C25 1.3903(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.3890(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.3960(12) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N1 1.4661(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.73(9) . . ?
O1 C2 C7 115.16(8) . . ?
C3 C2 C7 120.11(8) . . ?
C2 C3 C4 119.50(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.97(8) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.63(8) . . ?
C4 C5 C8 122.98(8) . . ?
C6 C5 C8 118.36(8) . . ?
C7 C6 C5 120.77(9) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 119.99(9) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O2 C8 C5 120.65(8) . . ?
O2 C8 C9 120.62(8) . . ?
C5 C8 C9 118.50(7) . . ?
C13 C9 C8 113.41(7) . . ?
C13 C9 C10 104.64(7) . . ?
C8 C9 C10 107.28(7) . . ?
C13 C9 H9 110.4 . . ?
C8 C9 H9 110.4 . . ?
C10 C9 H9 110.4 . . ?
C11 C10 C9 106.52(7) . . ?
C11 C10 H10A 110.4 . . ?
C9 C10 H10A 110.4 . . ?
C11 C10 H10B 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C12 C11 C15 110.36(7) . . ?
C12 C11 C10 104.56(7) . . ?
C15 C11 C10 112.60(8) . . ?
C12 C11 C14 111.24(7) . . ?
C15 C11 C14 106.66(7) . . ?
C10 C11 C14 111.51(8) . . ?
C13 C12 C22 131.86(8) . . ?
C13 C12 C11 112.87(7) . . ?
C22 C12 C11 115.10(7) . . ?
C12 C13 C16 127.51(8) . . ?
C12 C13 C9 111.23(7) . . ?
C16 C13 C9 121.06(7) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 N1 121.75(9) . . ?
O3 C15 C11 122.06(8) . . ?
N1 C15 C11 116.12(7) . . ?
C21 C16 C17 118.45(8) . . ?
C21 C16 C13 118.74(8) . . ?
C17 C16 C13 122.79(8) . . ?
C18 C17 C16 120.51(9) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.27(9) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.80(9) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 119.90(9) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 121.06(9) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C27 C22 C23 118.83(8) . . ?
C27 C22 C12 125.14(8) . . ?
C23 C22 C12 116.03(8) . . ?
C24 C23 C22 119.65(8) . . ?
C24 C23 N1 119.88(8) . . ?
C22 C23 N1 120.42(8) . . ?
C25 C24 C23 120.49(9) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.26(8) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.50(9) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 121.22(8) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 N1 C23 123.21(8) . . ?
C15 N1 C28 117.76(8) . . ?
C23 N1 C28 118.99(8) . . ?
C2 O1 C1 118.09(8) . . ?

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 C2 C3 C4 179.04(9) . . . . ?
C7 C2 C3 C4 -1.08(14) . . . . ?
C2 C3 C4 C5 0.65(14) . . . . ?
C3 C4 C5 C6 0.41(14) . . . . ?
C3 C4 C5 C8 178.43(8) . . . . ?
C4 C5 C6 C7 -1.06(15) . . . . ?
C8 C5 C6 C7 -179.17(9) . . . . ?
C5 C6 C7 C2 0.64(16) . . . . ?
O1 C2 C7 C6 -179.67(10) . . . . ?
C3 C2 C7 C6 0.44(16) . . . . ?
C4 C5 C8 O2 179.03(9) . . . . ?
C6 C5 C8 O2 -2.94(13) . . . . ?
C4 C5 C8 C9 -6.38(13) . . . . ?
C6 C5 C8 C9 171.64(8) . . . . ?
O2 C8 C9 C13 -17.11(12) . . . . ?
C5 C8 C9 C13 168.31(7) . . . . ?
O2 C8 C9 C10 97.93(9) . . . . ?
C5 C8 C9 C10 -76.66(9) . . . . ?
C13 C9 C10 C11 -2.61(10) . . . . ?
C8 C9 C10 C11 -123.37(8) . . . . ?
C9 C10 C11 C12 3.97(10) . . . . ?
C9 C10 C11 C15 123.80(8) . . . . ?
C9 C10 C11 C14 -116.33(8) . . . . ?
C15 C11 C12 C13 -125.53(8) . . . . ?
C10 C11 C12 C13 -4.21(10) . . . . ?
C14 C11 C12 C13 116.28(8) . . . . ?
C15 C11 C12 C22 50.28(10) . . . . ?
C10 C11 C12 C22 171.61(8) . . . . ?
C14 C11 C12 C22 -67.90(10) . . . . ?
C22 C12 C13 C16 12.93(16) . . . . ?
C11 C12 C13 C16 -172.16(8) . . . . ?
C22 C12 C13 C9 -172.27(9) . . . . ?
C11 C12 C13 C9 2.64(10) . . . . ?
C8 C9 C13 C12 116.68(8) . . . . ?
C10 C9 C13 C12 0.08(10) . . . . ?
C8 C9 C13 C16 -68.13(10) . . . . ?
C10 C9 C13 C16 175.27(8) . . . . ?
C12 C11 C15 O3 147.56(9) . . . . ?
C10 C11 C15 O3 31.15(12) . . . . ?
C14 C11 C15 O3 -91.48(10) . . . . ?
C12 C11 C15 N1 -35.38(10) . . . . ?
C10 C11 C15 N1 -151.80(8) . . . . ?
C14 C11 C15 N1 85.57(9) . . . . ?
C12 C13 C16 C21 75.98(12) . . . . ?
C9 C13 C16 C21 -98.37(10) . . . . ?
C12 C13 C16 C17 -105.89(11) . . . . ?
C9 C13 C16 C17 79.77(11) . . . . ?
C21 C16 C17 C18 -0.79(12) . . . . ?
C13 C16 C17 C18 -178.94(8) . . . . ?
C16 C17 C18 C19 0.97(13) . . . . ?
C17 C18 C19 C20 -0.44(14) . . . . ?
C18 C19 C20 C21 -0.24(15) . . . . ?
C19 C20 C21 C16 0.40(14) . . . . ?
C17 C16 C21 C20 0.11(13) . . . . ?
C13 C16 C21 C20 178.33(8) . . . . ?
C13 C12 C22 C27 -38.04(15) . . . . ?
C11 C12 C22 C27 147.14(9) . . . . ?
C13 C12 C22 C23 141.57(10) . . . . ?
C11 C12 C22 C23 -33.25(11) . . . . ?
C27 C22 C23 C24 2.12(13) . . . . ?
C12 C22 C23 C24 -177.52(8) . . . . ?
C27 C22 C23 N1 179.58(8) . . . . ?
C12 C22 C23 N1 -0.06(12) . . . . ?
C22 C23 C24 C25 -0.90(14) . . . . ?
N1 C23 C24 C25 -178.37(9) . . . . ?
C23 C24 C25 C26 -0.99(15) . . . . ?
C24 C25 C26 C27 1.61(15) . . . . ?
C23 C22 C27 C26 -1.52(13) . . . . ?
C12 C22 C27 C26 178.09(9) . . . . ?
C25 C26 C27 C22 -0.34(14) . . . . ?
O3 C15 N1 C23 -178.96(8) . . . . ?
C11 C15 N1 C23 3.98(12) . . . . ?
O3 C15 N1 C28 3.46(13) . . . . ?
C11 C15 N1 C28 -173.61(8) . . . . ?
C24 C23 N1 C15 -166.95(9) . . . . ?
C22 C23 N1 C15 15.60(13) . . . . ?
C24 C23 N1 C28 10.61(13) . . . . ?
C22 C23 N1 C28 -166.84(8) . . . . ?
C3 C2 O1 C1 8.31(15) . . . . ?
C7 C2 O1 C1 -171.57(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C17 H17 O2 0.95 2.40 3.0510(11) 125.7 . yes

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.052

