# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_cd16703
_database_code_depnum_ccdc_archive 'CCDC 1557480'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2017-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 N2 O5'
_chemical_formula_weight         448.50

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/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                   7.7500(10)
_cell_length_b                   20.882(3)
_cell_length_c                   14.5149(19)
_cell_angle_alpha                90
_cell_angle_beta                 93.914(3)
_cell_angle_gamma                90
_cell_volume                     2343.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1938
_cell_measurement_theta_min      4.810
_cell_measurement_theta_max      40.326

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12813
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.711
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             4122
_reflns_number_gt                2999
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0653P)²+0.9599P] 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         4122
_refine_ls_number_parameters     338
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.138
_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
N1 N 0.7304(3) 0.21260(11) 0.21896(15) 0.0506(6) Uani 1 1 d . . . . .
N2 N 0.8470(5) -0.08067(15) 0.4725(2) 0.0823(9) Uani 1 1 d . . . . .
O1 O 0.7234(5) -0.08256(15) 0.5199(2) 0.1085(10) Uani 1 1 d . . . . .
O2 O 0.9629(5) -0.11961(16) 0.4781(2) 0.1329(13) Uani 1 1 d . . . . .
O3 O 0.3930(3) 0.02253(11) 0.18124(16) 0.0755(7) Uani 1 1 d D . . . .
O4 O 0.6106(4) 0.05856(14) 0.10367(18) 0.0978(9) Uani 1 1 d . . . . .
C1 C 0.4974(3) 0.12387(15) 0.22280(19) 0.0532(7) Uani 1 1 d . . . . .
C2 C 0.3172(4) 0.15287(17) 0.2334(2) 0.0670(9) Uani 1 1 d . . . . .
H2A H 0.2409 0.1512 0.1776 0.080 Uiso 1 1 calc R U . . .
H2B H 0.2601 0.1368 0.2861 0.080 Uiso 1 1 calc R U . . .
C3 C 0.4074(4) 0.21771(16) 0.2500(2) 0.0601(8) Uani 1 1 d . . . . .
H3 H 0.3435 0.2550 0.2248 0.072 Uiso 1 1 calc R U . . .
C4 C 0.4712(4) 0.22260(15) 0.3518(2) 0.0555(8) Uani 1 1 d . . . . .
H4 H 0.3818 0.2036 0.3878 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6326(4) 0.17774(14) 0.36266(18) 0.0477(7) Uani 1 1 d . . . . .
H5 H 0.6755 0.1741 0.4275 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7674(3) 0.20559(13) 0.30531(18) 0.0446(7) Uani 1 1 d . . . . .
C7 C 0.9388(4) 0.22556(15) 0.3486(2) 0.0590(8) Uani 1 1 d . . . . .
H7A H 1.0126 0.2382 0.3014 0.088 Uiso 1 1 calc R U . . .
H7B H 0.9905 0.1904 0.3830 0.088 Uiso 1 1 calc R U . . .
H7C H 0.9236 0.2610 0.3895 0.088 Uiso 1 1 calc R U . . .
C8 C 0.5547(4) 0.19209(15) 0.18987(19) 0.0552(8) Uani 1 1 d . . . . .
C9 C 0.5074(4) 0.28884(15) 0.3904(2) 0.0573(8) Uani 1 1 d . . . . .
C10 C 0.4649(4) 0.30241(19) 0.4795(2) 0.0740(10) Uani 1 1 d . . . . .
H10 H 0.4133 0.2709 0.5137 0.089 Uiso 1 1 calc R U . . .
C11 C 0.4974(6) 0.3612(3) 0.5180(4) 0.1043(15) Uani 1 1 d . . . . .
H11 H 0.4664 0.3693 0.5776 0.125 Uiso 1 1 calc R U . . .
C12 C 0.5748(6) 0.4086(3) 0.4703(5) 0.1108(18) Uani 1 1 d . . . . .
H12 H 0.5992 0.4481 0.4976 0.133 Uiso 1 1 calc R U . . .
C13 C 0.6159(5) 0.39654(19) 0.3811(4) 0.0970(14) Uani 1 1 d . . . . .
H13 H 0.6666 0.4285 0.3474 0.116 Uiso 1 1 calc R U . . .
C14 C 0.5820(4) 0.33690(17) 0.3410(3) 0.0746(10) Uani 1 1 d . . . . .
H14 H 0.6097 0.3294 0.2806 0.090 Uiso 1 1 calc R U . . .
C15 C 0.5808(3) 0.11103(14) 0.32145(18) 0.0488(7) Uani 1 1 d . . . . .
H15 H 0.4891 0.0943 0.3580 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7283(3) 0.06315(13) 0.33017(17) 0.0455(7) Uani 1 1 d . . . . .
C17 C 0.7236(4) 0.01483(14) 0.39485(18) 0.0512(7) Uani 1 1 d . . . . .
H17 H 0.6305 0.0117 0.4318 0.061 Uiso 1 1 calc R U . . .
C18 C 0.8568(4) -0.02877(14) 0.4047(2) 0.0562(8) Uani 1 1 d . . . . .
C19 C 0.9981(4) -0.02599(16) 0.3533(2) 0.0648(9) Uani 1 1 d . . . . .
H19 H 1.0872 -0.0557 0.3616 0.078 Uiso 1 1 calc R U . . .
C20 C 1.0042(4) 0.02214(16) 0.2892(2) 0.0671(9) Uani 1 1 d . . . . .
H20 H 1.0991 0.0254 0.2535 0.080 Uiso 1 1 calc R U . . .
C21 C 0.8711(4) 0.06571(15) 0.2771(2) 0.0569(8) Uani 1 1 d . . . . .
H21 H 0.8769 0.0975 0.2326 0.068 Uiso 1 1 calc R U . . .
C22 C 0.5203(5) 0.2055(2) 0.0875(2) 0.0801(11) Uani 1 1 d . . . . .
H22A H 0.5349 0.2504 0.0762 0.120 Uiso 1 1 calc R U . . .
H22B H 0.4041 0.1931 0.0683 0.120 Uiso 1 1 calc R U . . .
H22C H 0.6001 0.1815 0.0533 0.120 Uiso 1 1 calc R U . . .
C23 C 0.5100(4) 0.06623(17) 0.1613(2) 0.0626(9) Uani 1 1 d . . . . .
O5 O 0.4808(12) -0.0920(4) 0.2659(7) 0.1024(15) Uani 0.4 1 d . U P A 1
C24 C 0.415(3) -0.0369(7) 0.1292(13) 0.087(6) Uani 0.5 1 d D . P A 1
H24A H 0.5328 -0.0411 0.1120 0.104 Uiso 0.5 1 calc R U P A 1
H24B H 0.3378 -0.0373 0.0735 0.104 Uiso 0.5 1 calc R U P A 1
C25 C 0.3706(14) -0.0896(6) 0.1919(8) 0.0980(16) Uani 0.5 1 d D U P A 1
H25A H 0.2544 -0.0832 0.2111 0.118 Uiso 0.5 1 calc R U P A 1
H25B H 0.3729 -0.1300 0.1591 0.118 Uiso 0.5 1 calc R U P A 1
C26 C 0.4612(16) -0.1380(8) 0.3279(9) 0.103(2) Uani 0.5 1 d . U P A 1
H26A H 0.4265 -0.1769 0.2967 0.154 Uiso 0.5 1 calc R U P A 1
H26B H 0.3743 -0.1254 0.3683 0.154 Uiso 0.5 1 calc R U P A 1
H26C H 0.5689 -0.1447 0.3633 0.154 Uiso 0.5 1 calc R U P A 1
O5' O 0.3507(7) -0.0967(3) 0.2802(4) 0.0985(12) Uani 0.6 1 d . U P A 2
C24' C 0.380(3) -0.0425(7) 0.1418(13) 0.087(6) Uani 0.5 1 d D . P A 2
H24C H 0.4305 -0.0430 0.0826 0.104 Uiso 0.5 1 calc R U P A 2
H24D H 0.2589 -0.0543 0.1318 0.104 Uiso 0.5 1 calc R U P A 2
C25' C 0.4715(15) -0.0904(6) 0.2055(8) 0.0967(16) Uani 0.5 1 d D U P A 2
H25C H 0.4867 -0.1310 0.1746 0.116 Uiso 0.5 1 calc R U P A 2
H25D H 0.5834 -0.0746 0.2293 0.116 Uiso 0.5 1 calc R U P A 2
C26' C 0.4046(16) -0.1394(7) 0.3530(9) 0.100(2) Uani 0.5 1 d . U P A 2
H26D H 0.4645 -0.1751 0.3282 0.150 Uiso 0.5 1 calc R U P A 2
H26E H 0.3052 -0.1546 0.3824 0.150 Uiso 0.5 1 calc R U P A 2
H26F H 0.4806 -0.1174 0.3974 0.150 Uiso 0.5 1 calc R U P A 2


_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
N1 C6 1.275(3) . ?
N1 C8 1.461(4) . ?
N2 O2 1.210(4) . ?
N2 O1 1.218(4) . ?
N2 C18 1.469(4) . ?
O3 C23 1.332(4) . ?
O3 C24 1.469(14) . ?
O3 C24' 1.474(14) . ?
O4 C23 1.192(4) . ?
C1 C23 1.506(4) . ?
C1 C2 1.540(4) . ?
C1 C15 1.554(4) . ?
C1 C8 1.576(4) . ?
C2 C3 1.535(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.530(4) . ?
C3 C8 1.578(4) . ?
C3 H3 0.9800 . ?
C4 C9 1.511(4) . ?
C4 C5 1.562(4) . ?
C4 H4 0.9800 . ?
C5 C6 1.497(4) . ?
C5 C15 1.558(4) . ?
C5 H5 0.9800 . ?
C6 C7 1.490(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C22 1.517(4) . ?
C9 C14 1.383(5) . ?
C9 C10 1.387(4) . ?
C10 C11 1.366(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.517(4) . ?
C15 H15 0.9800 . ?
C16 C17 1.380(4) . ?
C16 C21 1.392(4) . ?
C17 C18 1.377(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(4) . ?
C19 C20 1.373(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O5 C25 1.327(14) . ?
O5 C26 1.332(15) . ?
C24 C25 1.482(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O5' C26' 1.424(14) . ?
O5' C25' 1.485(11) . ?
C24' C25' 1.508(17) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 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
C6 N1 C8 113.1(2) . . ?
O2 N2 O1 123.3(4) . . ?
O2 N2 C18 118.0(4) . . ?
O1 N2 C18 118.7(3) . . ?
C23 O3 C24 111.3(9) . . ?
C23 O3 C24' 125.2(10) . . ?
C23 C1 C2 118.0(2) . . ?
C23 C1 C15 111.6(2) . . ?
C2 C1 C15 107.4(2) . . ?
C23 C1 C8 120.8(2) . . ?
C2 C1 C8 87.2(2) . . ?
C15 C1 C8 109.1(2) . . ?
C3 C2 C1 87.5(2) . . ?
C3 C2 H2A 114.1 . . ?
C1 C2 H2A 114.1 . . ?
C3 C2 H2B 114.1 . . ?
C1 C2 H2B 114.1 . . ?
H2A C2 H2B 111.3 . . ?
C4 C3 C2 109.0(3) . . ?
C4 C3 C8 111.0(2) . . ?
C2 C3 C8 87.3(2) . . ?
C4 C3 H3 115.4 . . ?
C2 C3 H3 115.4 . . ?
C8 C3 H3 115.4 . . ?
C9 C4 C3 117.3(3) . . ?
C9 C4 C5 112.6(2) . . ?
C3 C4 C5 105.1(2) . . ?
C9 C4 H4 107.1 . . ?
C3 C4 H4 107.1 . . ?
C5 C4 H4 107.1 . . ?
C6 C5 C15 107.8(2) . . ?
C6 C5 C4 107.2(2) . . ?
C15 C5 C4 108.3(2) . . ?
C6 C5 H5 111.1 . . ?
C15 C5 H5 111.1 . . ?
C4 C5 H5 111.1 . . ?
N1 C6 C7 121.1(3) . . ?
N1 C6 C5 118.2(2) . . ?
C7 C6 C5 120.7(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C22 109.1(2) . . ?
N1 C8 C1 117.0(2) . . ?
C22 C8 C1 115.4(3) . . ?
N1 C8 C3 115.8(2) . . ?
C22 C8 C3 113.2(3) . . ?
C1 C8 C3 84.8(2) . . ?
C14 C9 C10 118.0(3) . . ?
C14 C9 C4 123.1(3) . . ?
C10 C9 C4 118.8(3) . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.2(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C14 120.5(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.4(4) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C1 117.0(2) . . ?
C16 C15 C5 112.6(2) . . ?
C1 C15 C5 106.2(2) . . ?
C16 C15 H15 106.8 . . ?
C1 C15 H15 106.8 . . ?
C5 C15 H15 106.8 . . ?
C17 C16 C21 117.6(3) . . ?
C17 C16 C15 118.9(2) . . ?
C21 C16 C15 123.5(3) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 122.6(3) . . ?
C19 C18 N2 118.4(3) . . ?
C17 C18 N2 119.0(3) . . ?
C18 C19 C20 117.8(3) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 121.4(3) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C8 C22 H22A 109.5 . . ?
C8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 O3 123.2(3) . . ?
O4 C23 C1 126.5(3) . . ?
O3 C23 C1 110.2(3) . . ?
C25 O5 C26 118.6(10) . . ?
O3 C24 C25 105.8(13) . . ?
O3 C24 H24A 110.6 . . ?
C25 C24 H24A 110.6 . . ?
O3 C24 H24B 110.6 . . ?
C25 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
O5 C25 C24 111.3(13) . . ?
O5 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
O5 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C26' O5' C25' 115.4(7) . . ?
O3 C24' C25' 110.9(14) . . ?
O3 C24' H24C 109.5 . . ?
C25' C24' H24C 109.5 . . ?
O3 C24' H24D 109.5 . . ?
C25' C24' H24D 109.5 . . ?
H24C C24' H24D 108.1 . . ?
O5' C25' C24' 102.2(11) . . ?
O5' C25' H25C 111.3 . . ?
C24' C25' H25C 111.3 . . ?
O5' C25' H25D 111.3 . . ?
C24' C25' H25D 111.3 . . ?
H25C C25' H25D 109.2 . . ?
O5' C26' H26D 109.5 . . ?
O5' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
O5' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 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
C23 C1 C2 C3 -151.0(3) . . . . ?
C15 C1 C2 C3 81.8(3) . . . . ?
C8 C1 C2 C3 -27.4(2) . . . . ?
C1 C2 C3 C4 -84.0(3) . . . . ?
C1 C2 C3 C8 27.3(2) . . . . ?
C2 C3 C4 C9 -159.6(2) . . . . ?
C8 C3 C4 C9 105.9(3) . . . . ?
C2 C3 C4 C5 74.4(3) . . . . ?
C8 C3 C4 C5 -20.1(3) . . . . ?
C9 C4 C5 C6 -64.3(3) . . . . ?
C3 C4 C5 C6 64.5(3) . . . . ?
C9 C4 C5 C15 179.7(2) . . . . ?
C3 C4 C5 C15 -51.5(3) . . . . ?
C8 N1 C6 C7 -178.2(2) . . . . ?
C8 N1 C6 C5 0.7(3) . . . . ?
C15 C5 C6 N1 57.3(3) . . . . ?
C4 C5 C6 N1 -59.1(3) . . . . ?
C15 C5 C6 C7 -123.8(3) . . . . ?
C4 C5 C6 C7 119.8(3) . . . . ?
C6 N1 C8 C22 177.1(3) . . . . ?
C6 N1 C8 C1 -49.6(3) . . . . ?
C6 N1 C8 C3 48.0(3) . . . . ?
C23 C1 C8 N1 -95.8(3) . . . . ?
C2 C1 C8 N1 143.1(3) . . . . ?
C15 C1 C8 N1 35.6(3) . . . . ?
C23 C1 C8 C22 34.6(4) . . . . ?
C2 C1 C8 C22 -86.5(3) . . . . ?
C15 C1 C8 C22 166.0(3) . . . . ?
C23 C1 C8 C3 147.8(3) . . . . ?
C2 C1 C8 C3 26.7(2) . . . . ?
C15 C1 C8 C3 -80.8(2) . . . . ?
C4 C3 C8 N1 -35.0(4) . . . . ?
C2 C3 C8 N1 -144.2(3) . . . . ?
C4 C3 C8 C22 -162.0(3) . . . . ?
C2 C3 C8 C22 88.7(3) . . . . ?
C4 C3 C8 C1 82.5(3) . . . . ?
C2 C3 C8 C1 -26.7(2) . . . . ?
C3 C4 C9 C14 -38.4(4) . . . . ?
C5 C4 C9 C14 83.9(3) . . . . ?
C3 C4 C9 C10 141.9(3) . . . . ?
C5 C4 C9 C10 -95.9(3) . . . . ?
C14 C9 C10 C11 -0.8(5) . . . . ?
C4 C9 C10 C11 179.0(3) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C13 1.7(6) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C10 C9 C14 C13 1.3(5) . . . . ?
C4 C9 C14 C13 -178.5(3) . . . . ?
C12 C13 C14 C9 -0.3(5) . . . . ?
C23 C1 C15 C16 29.1(3) . . . . ?
C2 C1 C15 C16 159.9(2) . . . . ?
C8 C1 C15 C16 -107.0(3) . . . . ?
C23 C1 C15 C5 155.8(2) . . . . ?
C2 C1 C15 C5 -73.4(3) . . . . ?
C8 C1 C15 C5 19.7(3) . . . . ?
C6 C5 C15 C16 65.5(3) . . . . ?
C4 C5 C15 C16 -178.9(2) . . . . ?
C6 C5 C15 C1 -63.9(3) . . . . ?
C4 C5 C15 C1 51.8(3) . . . . ?
C1 C15 C16 C17 -130.3(3) . . . . ?
C5 C15 C16 C17 106.1(3) . . . . ?
C1 C15 C16 C21 50.7(4) . . . . ?
C5 C15 C16 C21 -72.8(3) . . . . ?
C21 C16 C17 C18 -0.3(4) . . . . ?
C15 C16 C17 C18 -179.3(3) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C16 C17 C18 N2 -178.6(3) . . . . ?
O2 N2 C18 C19 -1.8(5) . . . . ?
O1 N2 C18 C19 178.3(3) . . . . ?
O2 N2 C18 C17 177.8(3) . . . . ?
O1 N2 C18 C17 -2.0(5) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
N2 C18 C19 C20 179.0(3) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C19 C20 C21 C16 1.1(5) . . . . ?
C17 C16 C21 C20 -0.7(4) . . . . ?
C15 C16 C21 C20 178.3(3) . . . . ?
C24 O3 C23 O4 4.7(10) . . . . ?
C24' O3 C23 O4 5.3(11) . . . . ?
C24 O3 C23 C1 -174.0(9) . . . . ?
C24' O3 C23 C1 -173.3(10) . . . . ?
C2 C1 C23 O4 133.0(4) . . . . ?
C15 C1 C23 O4 -101.8(4) . . . . ?
C8 C1 C23 O4 28.4(5) . . . . ?
C2 C1 C23 O3 -48.4(4) . . . . ?
C15 C1 C23 O3 76.8(3) . . . . ?
C8 C1 C23 O3 -153.0(3) . . . . ?
C23 O3 C24 C25 144.7(12) . . . . ?
C24' O3 C24 C25 -33(6) . . . . ?
C26 O5 C25 C24 -178.3(12) . . . . ?
O3 C24 C25 O5 -63.9(18) . . . . ?
C23 O3 C24' C25' 96.3(14) . . . . ?
C24 O3 C24' C25' 99(7) . . . . ?
C26' O5' C25' C24' -179.3(11) . . . . ?
O3 C24' C25' O5' 74.3(16) . . . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.042

_shelxl_version_number           2013-4



