# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1864795'
_audit_update_record             
;
2018-08-30 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H27 N O3'
_chemical_formula_weight         401.48

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   8.6044(17)
_cell_length_b                   8.9346(18)
_cell_length_c                   14.961(3)
_cell_angle_alpha                74.36(3)
_cell_angle_beta                 88.40(3)
_cell_angle_gamma                87.83(3)
_cell_volume                     1106.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    2952
_cell_measurement_theta_min      1.4137
_cell_measurement_theta_max      27.8784

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8210
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13380
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.414
_diffrn_reflns_theta_max         27.848
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5244
_reflns_number_gt                3469
_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       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0656P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5244
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1237
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_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
O1 O 0.59946(11) 0.83019(11) 0.21948(7) 0.0333(3) Uani 1 1 d . . . . .
H1 H 0.6049 0.7405 0.2561 0.050 Uiso 1 1 calc R U . . .
O2 O 0.52894(13) 0.60853(12) 0.12501(7) 0.0393(3) Uani 1 1 d . . . . .
O3 O 0.40637(11) 0.80466(11) 0.02190(6) 0.0303(2) Uani 1 1 d . . . . .
N1 N 0.27298(14) 0.45250(13) 0.65848(8) 0.0281(3) Uani 1 1 d . . . . .
C1 C 0.22245(18) 0.54736(17) 0.70972(10) 0.0347(4) Uani 1 1 d . . . . .
H1A H 0.2543 0.5239 0.7724 0.042 Uiso 1 1 calc R U . . .
C2 C 0.12697(19) 0.67706(19) 0.67676(11) 0.0387(4) Uani 1 1 d . . . . .
H2 H 0.0953 0.7416 0.7155 0.046 Uiso 1 1 calc R U . . .
C3 C 0.07862(18) 0.71084(17) 0.58606(10) 0.0353(4) Uani 1 1 d . . . . .
H3 H 0.0113 0.7982 0.5615 0.042 Uiso 1 1 calc R U . . .
C4 C 0.12975(16) 0.61553(16) 0.53169(10) 0.0294(3) Uani 1 1 d . . . . .
H4 H 0.0979 0.6367 0.4691 0.035 Uiso 1 1 calc R U . . .
C5 C 0.22886(15) 0.48752(15) 0.56933(9) 0.0244(3) Uani 1 1 d . . . . .
C6 C 0.28253(15) 0.37685(15) 0.51519(9) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.27907(16) 0.21692(16) 0.55885(10) 0.0293(3) Uani 1 1 d . . . . .
H7 H 0.2490 0.1827 0.6225 0.035 Uiso 1 1 calc R U . . .
C8 C 0.31857(18) 0.10830(17) 0.51089(11) 0.0355(4) Uani 1 1 d . . . . .
H8 H 0.3133 0.0004 0.5411 0.043 Uiso 1 1 calc R U . . .
C9 C 0.36599(18) 0.15720(17) 0.41852(11) 0.0375(4) Uani 1 1 d . . . . .
H9 H 0.3930 0.0829 0.3852 0.045 Uiso 1 1 calc R U . . .
C10 C 0.37385(17) 0.31480(17) 0.37493(10) 0.0334(3) Uani 1 1 d . . . . .
H10 H 0.4091 0.3474 0.3121 0.040 Uiso 1 1 calc R U . . .
C11 C 0.33085(15) 0.42708(15) 0.42153(9) 0.0256(3) Uani 1 1 d . . . . .
C12 C 0.34023(16) 0.59380(16) 0.37173(9) 0.0265(3) Uani 1 1 d . . . . .
H12 H 0.3733 0.6629 0.4053 0.032 Uiso 1 1 calc R U . . .
C13 C 0.30542(16) 0.65256(16) 0.28331(9) 0.0269(3) Uani 1 1 d . . . . .
H13 H 0.2714 0.5824 0.2508 0.032 Uiso 1 1 calc R U . . .
C14 C 0.31497(16) 0.82066(15) 0.22988(9) 0.0255(3) Uani 1 1 d . . . . .
H14 H 0.3257 0.8818 0.2763 0.031 Uiso 1 1 calc R U . . .
C15 C 0.16304(16) 0.87969(15) 0.17667(9) 0.0271(3) Uani 1 1 d . . . . .
H15 H 0.1527 0.8213 0.1289 0.033 Uiso 1 1 calc R U . . .
C16 C 0.02127(19) 0.84539(19) 0.24248(11) 0.0424(4) Uani 1 1 d . . . . .
H16A H 0.0343 0.8914 0.2942 0.064 Uiso 1 1 calc R U . . .
H16B H 0.0117 0.7326 0.2666 0.064 Uiso 1 1 calc R U . . .
H16C H -0.0728 0.8902 0.2087 0.064 Uiso 1 1 calc R U . . .
C17 C 0.16503(15) 1.05180(16) 0.12667(10) 0.0288(3) Uani 1 1 d . . . . .
C18 C 0.15696(17) 1.10173(18) 0.03002(11) 0.0366(4) Uani 1 1 d . . . . .
H18 H 0.1562 1.0269 -0.0046 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1501(2) 1.2583(2) -0.01612(13) 0.0513(5) Uani 1 1 d . . . . .
H19 H 0.1437 1.2899 -0.0819 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1524(2) 1.3679(2) 0.03233(17) 0.0591(6) Uani 1 1 d . . . . .
H20 H 0.1473 1.4753 0.0004 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1623(2) 1.3218(2) 0.12789(16) 0.0541(5) Uani 1 1 d . . . . .
H21 H 0.1647 1.3978 0.1616 0.065 Uiso 1 1 calc R U . . .
C22 C 0.16868(18) 1.16406(18) 0.17501(12) 0.0403(4) Uani 1 1 d . . . . .
H22 H 0.1756 1.1333 0.2407 0.048 Uiso 1 1 calc R U . . .
C23 C 0.46313(15) 0.84659(15) 0.16674(9) 0.0255(3) Uani 1 1 d . . . . .
H23 H 0.4570 0.9558 0.1263 0.031 Uiso 1 1 calc R U . . .
C24 C 0.47179(16) 0.73865(16) 0.10368(9) 0.0263(3) Uani 1 1 d . . . . .
C25 C 0.41094(18) 0.71366(17) -0.04575(10) 0.0338(3) Uani 1 1 d . . . . .
H25A H 0.3854 0.6044 -0.0152 0.041 Uiso 1 1 calc R U . . .
H25B H 0.5161 0.7149 -0.0745 0.041 Uiso 1 1 calc R U . . .
C26 C 0.2934(2) 0.78603(18) -0.11804(11) 0.0418(4) Uani 1 1 d . . . . .
H26A H 0.1888 0.7748 -0.0899 0.063 Uiso 1 1 calc R U . . .
H26B H 0.3005 0.7340 -0.1680 0.063 Uiso 1 1 calc R U . . .
H26C H 0.3141 0.8967 -0.1436 0.063 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
O1 C23 1.4130(16) . ?
O1 H1 0.8400 . ?
O2 C24 1.2086(16) . ?
O3 C24 1.3364(16) . ?
O3 C25 1.4580(17) . ?
N1 C1 1.3413(18) . ?
N1 C5 1.3473(17) . ?
C1 C2 1.380(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.381(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3993(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.4912(19) . ?
C6 C7 1.4029(19) . ?
C6 C11 1.4073(19) . ?
C7 C8 1.382(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.4791(19) . ?
C12 C13 1.3232(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.5033(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.5493(19) . ?
C14 C23 1.552(2) . ?
C14 H14 1.0000 . ?
C15 C17 1.5185(19) . ?
C15 C16 1.533(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.387(2) . ?
C17 C18 1.396(2) . ?
C18 C19 1.383(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.519(2) . ?
C23 H23 1.0000 . ?
C25 C26 1.498(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C23 O1 H1 109.5 . . ?
C24 O3 C25 116.74(11) . . ?
C1 N1 C5 117.76(12) . . ?
N1 C1 C2 123.86(14) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 118.39(14) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 118.87(14) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.58(13) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.51(12) . . ?
N1 C5 C6 116.42(12) . . ?
C4 C5 C6 121.95(12) . . ?
C7 C6 C11 119.24(13) . . ?
C7 C6 C5 118.34(12) . . ?
C11 C6 C5 122.38(12) . . ?
C8 C7 C6 121.16(13) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 119.81(14) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 119.79(14) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.40(14) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 118.57(12) . . ?
C10 C11 C12 119.32(12) . . ?
C6 C11 C12 122.10(12) . . ?
C13 C12 C11 124.01(13) . . ?
C13 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
C12 C13 C14 125.70(13) . . ?
C12 C13 H13 117.1 . . ?
C14 C13 H13 117.1 . . ?
C13 C14 C15 111.13(11) . . ?
C13 C14 C23 110.53(11) . . ?
C15 C14 C23 113.44(11) . . ?
C13 C14 H14 107.1 . . ?
C15 C14 H14 107.1 . . ?
C23 C14 H14 107.1 . . ?
C17 C15 C16 110.21(12) . . ?
C17 C15 C14 112.46(11) . . ?
C16 C15 C14 110.64(12) . . ?
C17 C15 H15 107.8 . . ?
C16 C15 H15 107.8 . . ?
C14 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 118.00(14) . . ?
C22 C17 C15 121.52(14) . . ?
C18 C17 C15 120.43(13) . . ?
C19 C18 C17 121.08(16) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.39(18) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.77(17) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.20(18) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.56(17) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
O1 C23 C24 110.63(11) . . ?
O1 C23 C14 111.48(11) . . ?
C24 C23 C14 111.61(11) . . ?
O1 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C14 C23 H23 107.6 . . ?
O2 C24 O3 124.07(13) . . ?
O2 C24 C23 124.35(13) . . ?
O3 C24 C23 111.57(11) . . ?
O3 C25 C26 107.29(12) . . ?
O3 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O3 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C5 N1 C1 C2 0.8(2) . . . . ?
N1 C1 C2 C3 0.8(3) . . . . ?
C1 C2 C3 C4 -1.2(2) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C1 N1 C5 C4 -2.0(2) . . . . ?
C1 N1 C5 C6 -177.99(12) . . . . ?
C3 C4 C5 N1 1.6(2) . . . . ?
C3 C4 C5 C6 177.42(13) . . . . ?
N1 C5 C6 C7 41.08(18) . . . . ?
C4 C5 C6 C7 -134.93(14) . . . . ?
N1 C5 C6 C11 -141.23(13) . . . . ?
C4 C5 C6 C11 42.76(19) . . . . ?
C11 C6 C7 C8 -1.6(2) . . . . ?
C5 C6 C7 C8 176.18(13) . . . . ?
C6 C7 C8 C9 1.5(2) . . . . ?
C7 C8 C9 C10 0.2(2) . . . . ?
C8 C9 C10 C11 -1.7(2) . . . . ?
C9 C10 C11 C6 1.5(2) . . . . ?
C9 C10 C11 C12 -179.55(13) . . . . ?
C7 C6 C11 C10 0.1(2) . . . . ?
C5 C6 C11 C10 -177.59(13) . . . . ?
C7 C6 C11 C12 -178.79(12) . . . . ?
C5 C6 C11 C12 3.5(2) . . . . ?
C10 C11 C12 C13 37.5(2) . . . . ?
C6 C11 C12 C13 -143.59(14) . . . . ?
C11 C12 C13 C14 -179.31(12) . . . . ?
C12 C13 C14 C15 -130.68(15) . . . . ?
C12 C13 C14 C23 102.44(16) . . . . ?
C13 C14 C15 C17 176.51(11) . . . . ?
C23 C14 C15 C17 -58.23(15) . . . . ?
C13 C14 C15 C16 52.78(15) . . . . ?
C23 C14 C15 C16 178.05(12) . . . . ?
C16 C15 C17 C22 58.60(18) . . . . ?
C14 C15 C17 C22 -65.36(17) . . . . ?
C16 C15 C17 C18 -118.84(15) . . . . ?
C14 C15 C17 C18 117.19(14) . . . . ?
C22 C17 C18 C19 -1.1(2) . . . . ?
C15 C17 C18 C19 176.43(13) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C18 C17 C22 C21 0.9(2) . . . . ?
C15 C17 C22 C21 -176.64(13) . . . . ?
C20 C21 C22 C17 -0.1(2) . . . . ?
C13 C14 C23 O1 -69.96(14) . . . . ?
C15 C14 C23 O1 164.45(11) . . . . ?
C13 C14 C23 C24 54.32(15) . . . . ?
C15 C14 C23 C24 -71.27(14) . . . . ?
C25 O3 C24 O2 -2.4(2) . . . . ?
C25 O3 C24 C23 178.49(11) . . . . ?
O1 C23 C24 O2 37.59(18) . . . . ?
C14 C23 C24 O2 -87.17(17) . . . . ?
O1 C23 C24 O3 -143.26(11) . . . . ?
C14 C23 C24 O3 91.98(13) . . . . ?
C24 O3 C25 C26 163.38(12) . . . . ?

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
C26 H26C O1 0.98 2.53 3.502(2) 172.1 2_675
C1 H1A O2 0.95 2.50 3.293(2) 141.0 2_666
O1 H1 N1 0.84 2.11 2.8866(18) 153.1 2_666

_refine_diff_density_max         0.214
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1864796'
_audit_update_record             
;
2018-08-30 deposited with the CCDC.
2018-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H27 N O4'
_chemical_formula_weight         417.48

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 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.119(2)
_cell_length_b                   17.001(3)
_cell_length_c                   12.332(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.44(3)
_cell_angle_gamma                90
_cell_volume                     2257.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5013
_cell_measurement_theta_min      1.7053
_cell_measurement_theta_max      27.8148

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7779
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21378
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.239
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_full        25.016
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3981
_reflns_number_gt                3050
_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       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0903P)²] 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-2014/8 (Sheldrick 2014'
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3981
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
O1 O 0.12406(16) 0.95001(11) 0.60640(16) 0.0592(5) Uani 1 1 d . . . . .
O2 O 0.41414(15) 0.79831(9) 0.22899(12) 0.0449(4) Uani 1 1 d . . . . .
H2 H 0.3847 0.8355 0.2592 0.067 Uiso 1 1 calc R U . . .
O3 O 0.21353(17) 0.74352(12) 0.2936(2) 0.0952(9) Uani 1 1 d . . . . .
O4 O 0.31757(14) 0.63983(9) 0.37964(14) 0.0498(5) Uani 1 1 d . . . . .
N1 N 0.68949(16) 1.05477(10) 0.71859(14) 0.0348(4) Uani 1 1 d . . . . .
C1 C 0.0567(3) 0.89427(17) 0.5258(2) 0.0660(8) Uani 1 1 d . . . . .
H1A H 0.0666 0.9077 0.4512 0.099 Uiso 1 1 calc R U . . .
H1B H -0.0315 0.8959 0.5253 0.099 Uiso 1 1 calc R U . . .
H1C H 0.0893 0.8413 0.5460 0.099 Uiso 1 1 calc R U . . .
C2 C 0.2500(2) 0.95474(13) 0.61999(19) 0.0371(5) Uani 1 1 d . . . . .
C3 C 0.3113(2) 1.00864(13) 0.69951(19) 0.0416(6) Uani 1 1 d . . . . .
H3 H 0.2655 1.0401 0.7388 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4387(2) 1.01644(12) 0.72142(19) 0.0370(5) Uani 1 1 d . . . . .
H4 H 0.4795 1.0534 0.7760 0.044 Uiso 1 1 calc R U . . .
C5 C 0.50933(19) 0.97096(11) 0.66487(17) 0.0304(5) Uani 1 1 d . . . . .
C6 C 0.44631(19) 0.91676(11) 0.58365(16) 0.0290(5) Uani 1 1 d . . . . .
C7 C 0.31677(19) 0.90975(12) 0.56207(17) 0.0328(5) Uani 1 1 d . . . . .
H7 H 0.2744 0.8736 0.5069 0.039 Uiso 1 1 calc R U . . .
C8 C 0.64627(19) 0.98091(11) 0.69410(16) 0.0312(5) Uani 1 1 d . . . . .
C9 C 0.7280(2) 0.91755(13) 0.70028(19) 0.0397(6) Uani 1 1 d . . . . .
H9 H 0.6964 0.8657 0.6854 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8549(2) 0.93050(14) 0.7281(2) 0.0459(6) Uani 1 1 d . . . . .
H10 H 0.9111 0.8879 0.7317 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8988(2) 1.00660(14) 0.7504(2) 0.0467(6) Uani 1 1 d . . . . .
H11 H 0.9853 1.0176 0.7685 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8130(2) 1.06588(13) 0.74563(19) 0.0416(6) Uani 1 1 d . . . . .
H12 H 0.8432 1.1179 0.7625 0.050 Uiso 1 1 calc R U . . .
C13 C 0.51016(18) 0.86792(12) 0.51484(16) 0.0300(5) Uani 1 1 d . . . . .
H13 H 0.5741 0.8916 0.4874 0.036 Uiso 1 1 calc R U . . .
C14 C 0.48286(19) 0.79341(12) 0.48979(16) 0.0320(5) Uani 1 1 d . . . . .
H14 H 0.4267 0.7686 0.5258 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5328(2) 0.74456(12) 0.40937(17) 0.0344(5) Uani 1 1 d . . . . .
H15 H 0.6001 0.7760 0.3892 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5923(2) 0.66674(13) 0.4618(2) 0.0434(6) Uani 1 1 d . . . . .
H16A H 0.5315 0.6375 0.4928 0.052 Uiso 1 1 calc R U . . .
H16B H 0.6129 0.6339 0.4026 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7085(2) 0.68061(12) 0.55357(19) 0.0371(5) Uani 1 1 d . . . . .
C18 C 0.7023(2) 0.69101(12) 0.6634(2) 0.0399(6) Uani 1 1 d . . . . .
H18 H 0.6240 0.6888 0.6811 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8090(2) 0.70463(13) 0.7483(2) 0.0482(6) Uani 1 1 d . . . . .
H19 H 0.8030 0.7104 0.8234 0.058 Uiso 1 1 calc R U . . .
C20 C 0.9221(2) 0.70977(14) 0.7245(3) 0.0564(7) Uani 1 1 d . . . . .
H20 H 0.9945 0.7202 0.7823 0.068 Uiso 1 1 calc R U . . .
C21 C 0.9303(2) 0.69954(16) 0.6149(3) 0.0644(8) Uani 1 1 d . . . . .
H21 H 1.0088 0.7027 0.5977 0.077 Uiso 1 1 calc R U . . .
C22 C 0.8253(2) 0.68485(15) 0.5312(2) 0.0549(7) Uani 1 1 d . . . . .
H22 H 0.8324 0.6774 0.4567 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4301(2) 0.73169(13) 0.29952(18) 0.0385(5) Uani 1 1 d . . . . .
H23 H 0.4583 0.6876 0.2582 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3081(2) 0.70703(13) 0.3216(2) 0.0480(6) Uani 1 1 d . . . . .
C25 C 0.2079(3) 0.61174(18) 0.4106(3) 0.0780(10) Uani 1 1 d . . . . .
H25A H 0.1413 0.6005 0.3424 0.094 Uiso 1 1 calc R U . . .
H25B H 0.1773 0.6524 0.4546 0.094 Uiso 1 1 calc R U . . .
C26 C 0.2406(3) 0.5381(2) 0.4791(3) 0.0846(10) Uani 1 1 d . . . . .
H26A H 0.2691 0.4978 0.4345 0.127 Uiso 1 1 calc R U . . .
H26B H 0.1672 0.5190 0.5014 0.127 Uiso 1 1 calc R U . . .
H26C H 0.3069 0.5497 0.5461 0.127 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
O1 C2 1.371(3) . ?
O1 C1 1.441(3) . ?
O2 C23 1.412(3) . ?
O2 H2 0.8400 . ?
O3 C24 1.195(3) . ?
O4 C24 1.338(3) . ?
O4 C25 1.447(3) . ?
N1 C12 1.343(3) . ?
N1 C8 1.351(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.382(3) . ?
C2 C3 1.390(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(3) . ?
C5 C8 1.484(3) . ?
C6 C7 1.403(3) . ?
C6 C13 1.488(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(3) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.321(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.502(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.547(3) . ?
C15 C23 1.554(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.509(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.384(3) . ?
C17 C22 1.394(3) . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.363(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.508(3) . ?
C23 H23 1.0000 . ?
C25 C26 1.503(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C2 O1 C1 117.53(18) . . ?
C23 O2 H2 109.5 . . ?
C24 O4 C25 117.6(2) . . ?
C12 N1 C8 118.08(18) . . ?
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 C7 124.6(2) . . ?
O1 C2 C3 115.52(19) . . ?
C7 C2 C3 119.8(2) . . ?
C4 C3 C2 119.98(19) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.6(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.11(19) . . ?
C4 C5 C8 118.90(18) . . ?
C6 C5 C8 122.98(18) . . ?
C7 C6 C5 119.64(18) . . ?
C7 C6 C13 117.23(18) . . ?
C5 C6 C13 123.08(18) . . ?
C2 C7 C6 120.87(19) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N1 C8 C9 120.88(19) . . ?
N1 C8 C5 116.51(17) . . ?
C9 C8 C5 122.58(18) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.0(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 117.9(2) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
N1 C12 C11 124.1(2) . . ?
N1 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C14 C13 C6 123.64(19) . . ?
C14 C13 H13 118.2 . . ?
C6 C13 H13 118.2 . . ?
C13 C14 C15 125.69(19) . . ?
C13 C14 H14 117.2 . . ?
C15 C14 H14 117.2 . . ?
C14 C15 C16 112.79(17) . . ?
C14 C15 C23 109.94(17) . . ?
C16 C15 C23 112.86(17) . . ?
C14 C15 H15 107.0 . . ?
C16 C15 H15 107.0 . . ?
C23 C15 H15 107.0 . . ?
C17 C16 C15 112.13(18) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C22 117.6(2) . . ?
C18 C17 C16 120.8(2) . . ?
C22 C17 C16 121.7(2) . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.3(2) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 121.3(3) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
O2 C23 C24 110.70(18) . . ?
O2 C23 C15 112.10(17) . . ?
C24 C23 C15 112.35(19) . . ?
O2 C23 H23 107.1 . . ?
C24 C23 H23 107.1 . . ?
C15 C23 H23 107.1 . . ?
O3 C24 O4 123.0(2) . . ?
O3 C24 C23 124.7(2) . . ?
O4 C24 C23 112.30(19) . . ?
O4 C25 C26 108.7(2) . . ?
O4 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
O4 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C1 O1 C2 C7 -0.2(3) . . . . ?
C1 O1 C2 C3 -179.3(2) . . . . ?
O1 C2 C3 C4 178.40(19) . . . . ?
C7 C2 C3 C4 -0.8(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 C8 -178.66(19) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C8 C5 C6 C7 178.86(17) . . . . ?
C4 C5 C6 C13 177.24(17) . . . . ?
C8 C5 C6 C13 -3.8(3) . . . . ?
O1 C2 C7 C6 -178.08(19) . . . . ?
C3 C2 C7 C6 1.0(3) . . . . ?
C5 C6 C7 C2 -0.6(3) . . . . ?
C13 C6 C7 C2 -178.09(18) . . . . ?
C12 N1 C8 C9 2.0(3) . . . . ?
C12 N1 C8 C5 179.88(18) . . . . ?
C4 C5 C8 N1 -36.9(3) . . . . ?
C6 C5 C8 N1 144.08(19) . . . . ?
C4 C5 C8 C9 140.9(2) . . . . ?
C6 C5 C8 C9 -38.1(3) . . . . ?
N1 C8 C9 C10 -2.2(3) . . . . ?
C5 C8 C9 C10 -179.95(19) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C8 N1 C12 C11 -0.2(3) . . . . ?
C10 C11 C12 N1 -1.3(4) . . . . ?
C7 C6 C13 C14 -42.6(3) . . . . ?
C5 C6 C13 C14 139.9(2) . . . . ?
C6 C13 C14 C15 171.88(18) . . . . ?
C13 C14 C15 C16 126.7(2) . . . . ?
C13 C14 C15 C23 -106.4(2) . . . . ?
C14 C15 C16 C17 -66.6(2) . . . . ?
C23 C15 C16 C17 168.06(19) . . . . ?
C15 C16 C17 C18 89.0(3) . . . . ?
C15 C16 C17 C22 -89.8(2) . . . . ?
C22 C17 C18 C19 -0.5(3) . . . . ?
C16 C17 C18 C19 -179.3(2) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C18 C19 C20 C21 -1.4(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 C17 0.6(4) . . . . ?
C18 C17 C22 C21 -0.6(3) . . . . ?
C16 C17 C22 C21 178.3(2) . . . . ?
C14 C15 C23 O2 78.4(2) . . . . ?
C16 C15 C23 O2 -154.76(18) . . . . ?
C14 C15 C23 C24 -47.0(2) . . . . ?
C16 C15 C23 C24 79.8(2) . . . . ?
C25 O4 C24 O3 -1.0(4) . . . . ?
C25 O4 C24 C23 177.3(2) . . . . ?
O2 C23 C24 O3 -7.5(3) . . . . ?
C15 C23 C24 O3 118.6(3) . . . . ?
O2 C23 C24 O4 174.24(18) . . . . ?
C15 C23 C24 O4 -59.6(2) . . . . ?
C24 O4 C25 C26 -177.5(2) . . . . ?

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
C12 H12 O3 0.95 2.49 3.279(3) 140.2 3_676
O2 H2 N1 0.84 2.09 2.891(2) 160.3 3_676

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.047

