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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20140522a_0m
_database_code_depnum_ccdc_archive 'CCDC 1815799'
_audit_update_record             
;
2018-01-09 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 N2 O5'
_chemical_formula_sum            'C26 H26 N2 O5'
_chemical_formula_weight         446.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.084(4)
_cell_length_b                   17.370(7)
_cell_length_c                   14.777(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.273(6)
_cell_angle_gamma                90.00
_cell_volume                     2321.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5559
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.11

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13331
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4279
_reflns_number_gt                3444
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1212P)²+0.5445P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4279
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1857
_refine_ls_wR_factor_gt          0.1629
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.82423(15) 1.04572(8) 0.43669(10) 0.0491(4) Uani 1 1 d . . .
O2 O 0.3637(2) 0.94027(11) 0.12790(11) 0.0756(6) Uani 1 1 d . . .
O3 O 0.28383(18) 1.03716(9) 0.21217(13) 0.0657(5) Uani 1 1 d . . .
O4 O 0.59979(16) 1.09325(8) 0.26068(10) 0.0506(4) Uani 1 1 d . . .
O5 O 0.50039(16) 1.09716(8) 0.39554(10) 0.0477(4) Uani 1 1 d . . .
N1 N 0.07500(19) 0.74577(10) 0.25939(14) 0.0535(5) Uani 1 1 d . . .
N2 N 0.89226(18) 0.91889(9) 0.46737(11) 0.0439(4) Uani 1 1 d . . .
H2A H 0.9745 0.9271 0.4996 0.053 Uiso 1 1 calc R . .
C1 C -0.0179(2) 0.80619(12) 0.23044(14) 0.0443(5) Uani 1 1 d . . .
C2 C -0.1565(3) 0.80445(16) 0.18017(16) 0.0610(6) Uani 1 1 d . . .
H2 H -0.1997 0.7583 0.1597 0.073 Uiso 1 1 calc R . .
C3 C -0.2263(3) 0.87456(19) 0.16232(17) 0.0681(7) Uani 1 1 d . . .
H3 H -0.3179 0.8754 0.1286 0.082 Uiso 1 1 calc R . .
C4 C -0.1629(3) 0.94360(17) 0.19344(18) 0.0664(7) Uani 1 1 d . . .
H4 H -0.2141 0.9894 0.1814 0.080 Uiso 1 1 calc R . .
C5 C -0.0240(2) 0.94564(13) 0.24237(16) 0.0531(5) Uani 1 1 d . . .
H5 H 0.0181 0.9923 0.2620 0.064 Uiso 1 1 calc R . .
C6 C 0.0514(2) 0.87574(12) 0.26155(13) 0.0425(4) Uani 1 1 d . . .
C7 C 0.1908(2) 0.85534(11) 0.31028(14) 0.0441(5) Uani 1 1 d . . .
C8 C 0.1983(2) 0.77584(12) 0.30772(15) 0.0501(5) Uani 1 1 d . . .
H8 H 0.2761 0.7467 0.3350 0.060 Uiso 1 1 calc R . .
C9 C 0.0434(3) 0.66399(14) 0.2446(2) 0.0720(8) Uani 1 1 d . . .
H9A H 0.1231 0.6339 0.2732 0.108 Uiso 1 1 calc R . .
H9B H 0.0329 0.6534 0.1805 0.108 Uiso 1 1 calc R . .
H9C H -0.0467 0.6509 0.2702 0.108 Uiso 1 1 calc R . .
C10 C 0.3072(2) 0.91050(12) 0.35218(14) 0.0471(5) Uani 1 1 d . . .
H10A H 0.3568 0.8872 0.4063 0.057 Uiso 1 1 calc R . .
H10B H 0.2591 0.9571 0.3705 0.057 Uiso 1 1 calc R . .
C11 C 0.4246(2) 0.93202(10) 0.28578(12) 0.0383(4) Uani 1 1 d . . .
H11 H 0.4624 0.8840 0.2618 0.046 Uiso 1 1 calc R . .
C12 C 0.55490(19) 0.97455(10) 0.33642(12) 0.0367(4) Uani 1 1 d . . .
C13 C 0.6661(2) 0.93579(10) 0.38323(12) 0.0368(4) Uani 1 1 d . . .
C14 C 0.8002(2) 0.97562(11) 0.43122(12) 0.0391(4) Uani 1 1 d . . .
C15 C 0.8346(2) 0.84523(11) 0.44488(12) 0.0398(4) Uani 1 1 d . . .
C16 C 0.6953(2) 0.85222(10) 0.39520(12) 0.0369(4) Uani 1 1 d . . .
C17 C 0.6198(2) 0.78459(11) 0.36746(13) 0.0443(5) Uani 1 1 d . . .
H17 H 0.5273 0.7874 0.3350 0.053 Uiso 1 1 calc R . .
C18 C 0.6839(3) 0.71303(12) 0.38867(15) 0.0526(5) Uani 1 1 d . . .
H18 H 0.6337 0.6682 0.3704 0.063 Uiso 1 1 calc R . .
C19 C 0.8223(3) 0.70840(12) 0.43701(16) 0.0548(6) Uani 1 1 d . . .
H19 H 0.8637 0.6603 0.4501 0.066 Uiso 1 1 calc R . .
C20 C 0.9004(2) 0.77428(12) 0.46627(15) 0.0506(5) Uani 1 1 d . . .
H20 H 0.9928 0.7710 0.4988 0.061 Uiso 1 1 calc R . .
C21 C 0.3499(2) 0.97746(11) 0.20593(14) 0.0466(5) Uani 1 1 d . . .
C22 C 0.2808(6) 0.9718(2) 0.0456(2) 0.1237(17) Uani 1 1 d . . .
H22A H 0.2373 1.0207 0.0602 0.148 Uiso 1 1 calc R . .
H22B H 0.3484 0.9810 -0.0003 0.148 Uiso 1 1 calc R . .
C23 C 0.1672(6) 0.9209(3) 0.0103(3) 0.1348(18) Uani 1 1 d . . .
H23A H 0.2107 0.8748 -0.0113 0.202 Uiso 1 1 calc R . .
H23B H 0.1089 0.9455 -0.0390 0.202 Uiso 1 1 calc R . .
H23C H 0.1052 0.9080 0.0573 0.202 Uiso 1 1 calc R . .
C24 C 0.55800(19) 1.06181(11) 0.32656(13) 0.0394(4) Uani 1 1 d . . .
C25 C 0.4856(3) 1.18131(13) 0.38733(17) 0.0601(6) Uani 1 1 d . . .
H25A H 0.4099 1.1988 0.4248 0.072 Uiso 1 1 calc R . .
H25B H 0.4540 1.1944 0.3247 0.072 Uiso 1 1 calc R . .
C26 C 0.6276(4) 1.22239(14) 0.4158(2) 0.0799(8) Uani 1 1 d . . .
H26A H 0.6618 1.2078 0.4768 0.120 Uiso 1 1 calc R . .
H26B H 0.6114 1.2770 0.4131 0.120 Uiso 1 1 calc R . .
H26C H 0.7006 1.2086 0.3756 0.120 Uiso 1 1 calc R . .


_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 C14 1.239(2) . ?
O2 C21 1.338(3) . ?
O2 C22 1.475(3) . ?
O3 C21 1.206(3) . ?
O4 C24 1.208(2) . ?
O5 C24 1.337(2) . ?
O5 C25 1.472(3) . ?
N1 C8 1.375(3) . ?
N1 C1 1.389(3) . ?
N1 C9 1.462(3) . ?
N2 C14 1.369(3) . ?
N2 C15 1.411(2) . ?
N2 H2A 0.8600 . ?
C1 C2 1.403(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.443(3) . ?
C7 C8 1.383(3) . ?
C7 C10 1.516(3) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.559(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C21 1.526(3) . ?
C11 C12 1.531(2) . ?
C11 H11 0.9800 . ?
C12 C13 1.351(3) . ?
C12 C24 1.523(3) . ?
C13 C16 1.483(3) . ?
C13 C14 1.519(2) . ?
C15 C20 1.393(3) . ?
C15 C16 1.408(3) . ?
C16 C17 1.402(3) . ?
C17 C18 1.396(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C22 C23 1.421(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.500(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C21 O2 C22 116.7(3) . . ?
C24 O5 C25 115.61(16) . . ?
C8 N1 C1 108.39(17) . . ?
C8 N1 C9 125.9(2) . . ?
C1 N1 C9 125.6(2) . . ?
C14 N2 C15 111.15(15) . . ?
C14 N2 H2A 124.4 . . ?
C15 N2 H2A 124.4 . . ?
N1 C1 C2 129.6(2) . . ?
N1 C1 C6 107.75(17) . . ?
C2 C1 C6 122.7(2) . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C2 C3 C4 121.8(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.8(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 118.39(19) . . ?
C5 C6 C7 134.41(19) . . ?
C1 C6 C7 107.18(17) . . ?
C8 C7 C6 105.94(17) . . ?
C8 C7 C10 127.45(19) . . ?
C6 C7 C10 126.57(18) . . ?
N1 C8 C7 110.72(19) . . ?
N1 C8 H8 124.6 . . ?
C7 C8 H8 124.6 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 C11 112.70(17) . . ?
C7 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C7 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C21 C11 C12 113.40(15) . . ?
C21 C11 C10 109.25(16) . . ?
C12 C11 C10 110.54(15) . . ?
C21 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C10 C11 H11 107.8 . . ?
C13 C12 C24 121.70(16) . . ?
C13 C12 C11 121.21(17) . . ?
C24 C12 C11 116.98(15) . . ?
C12 C13 C16 131.77(16) . . ?
C12 C13 C14 122.83(17) . . ?
C16 C13 C14 105.26(15) . . ?
O1 C14 N2 125.78(17) . . ?
O1 C14 C13 127.40(17) . . ?
N2 C14 C13 106.81(16) . . ?
C20 C15 C16 122.73(18) . . ?
C20 C15 N2 127.35(18) . . ?
C16 C15 N2 109.92(15) . . ?
C17 C16 C15 118.16(16) . . ?
C17 C16 C13 135.04(17) . . ?
C15 C16 C13 106.79(15) . . ?
C18 C17 C16 119.85(18) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.37(19) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 121.50(19) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C19 117.39(19) . . ?
C15 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
O3 C21 O2 124.6(2) . . ?
O3 C21 C11 125.1(2) . . ?
O2 C21 C11 110.29(18) . . ?
C23 C22 O2 111.8(3) . . ?
C23 C22 H22A 109.3 . . ?
O2 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
O2 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 O5 125.52(18) . . ?
O4 C24 C12 122.49(17) . . ?
O5 C24 C12 111.84(16) . . ?
O5 C25 C26 112.3(2) . . ?
O5 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
O5 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
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
C8 N1 C1 C2 -179.2(2) . . . . ?
C9 N1 C1 C2 -1.8(4) . . . . ?
C8 N1 C1 C6 0.4(2) . . . . ?
C9 N1 C1 C6 177.7(2) . . . . ?
N1 C1 C2 C3 178.8(2) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C7 -178.6(2) . . . . ?
N1 C1 C6 C5 -178.42(17) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
N1 C1 C6 C7 0.3(2) . . . . ?
C2 C1 C6 C7 179.94(19) . . . . ?
C5 C6 C7 C8 177.5(2) . . . . ?
C1 C6 C7 C8 -0.9(2) . . . . ?
C5 C6 C7 C10 -4.7(4) . . . . ?
C1 C6 C7 C10 176.88(19) . . . . ?
C1 N1 C8 C7 -1.0(2) . . . . ?
C9 N1 C8 C7 -178.4(2) . . . . ?
C6 C7 C8 N1 1.2(2) . . . . ?
C10 C7 C8 N1 -176.57(19) . . . . ?
C8 C7 C10 C11 86.0(3) . . . . ?
C6 C7 C10 C11 -91.3(2) . . . . ?
C7 C10 C11 C21 65.6(2) . . . . ?
C7 C10 C11 C12 -168.95(16) . . . . ?
C21 C11 C12 C13 -154.18(19) . . . . ?
C10 C11 C12 C13 82.7(2) . . . . ?
C21 C11 C12 C24 22.1(2) . . . . ?
C10 C11 C12 C24 -101.01(19) . . . . ?
C24 C12 C13 C16 -173.50(18) . . . . ?
C11 C12 C13 C16 2.6(3) . . . . ?
C24 C12 C13 C14 1.5(3) . . . . ?
C11 C12 C13 C14 177.52(16) . . . . ?
C15 N2 C14 O1 -177.16(19) . . . . ?
C15 N2 C14 C13 2.3(2) . . . . ?
C12 C13 C14 O1 2.3(3) . . . . ?
C16 C13 C14 O1 178.39(19) . . . . ?
C12 C13 C14 N2 -177.17(18) . . . . ?
C16 C13 C14 N2 -1.06(19) . . . . ?
C14 N2 C15 C20 176.98(19) . . . . ?
C14 N2 C15 C16 -2.8(2) . . . . ?
C20 C15 C16 C17 0.9(3) . . . . ?
N2 C15 C16 C17 -179.39(16) . . . . ?
C20 C15 C16 C13 -177.82(18) . . . . ?
N2 C15 C16 C13 1.9(2) . . . . ?
C12 C13 C16 C17 -3.3(4) . . . . ?
C14 C13 C16 C17 -178.9(2) . . . . ?
C12 C13 C16 C15 175.1(2) . . . . ?
C14 C13 C16 C15 -0.53(19) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C13 C16 C17 C18 177.7(2) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C16 C15 C20 C19 -0.5(3) . . . . ?
N2 C15 C20 C19 179.8(2) . . . . ?
C18 C19 C20 C15 -0.2(3) . . . . ?
C22 O2 C21 O3 -5.5(4) . . . . ?
C22 O2 C21 C11 172.3(3) . . . . ?
C12 C11 C21 O3 -65.4(3) . . . . ?
C10 C11 C21 O3 58.4(2) . . . . ?
C12 C11 C21 O2 116.74(19) . . . . ?
C10 C11 C21 O2 -119.48(19) . . . . ?
C21 O2 C22 C23 -113.3(4) . . . . ?
C25 O5 C24 O4 1.3(3) . . . . ?
C25 O5 C24 C12 -174.35(16) . . . . ?
C13 C12 C24 O4 96.4(2) . . . . ?
C11 C12 C24 O4 -79.8(2) . . . . ?
C13 C12 C24 O5 -87.8(2) . . . . ?
C11 C12 C24 O5 95.98(19) . . . . ?
C24 O5 C25 C26 -81.8(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
N2 H2A O1 0.86 2.03 2.889(2) 173.2 3_776

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.096
####################################################################### 
# 
# 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_mo_20170104a_0m
_database_code_depnum_ccdc_archive 'CCDC 1815800'
_audit_update_record             
;
2018-01-09 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H26 N2 O6'
_chemical_formula_sum            'C27 H26 N2 O6'
_chemical_formula_weight         474.50

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3272(8)
_cell_length_b                   13.2464(12)
_cell_length_c                   18.7695(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3720(10)
_cell_angle_gamma                90.00
_cell_volume                     2308.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8063
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      28.38

_exptl_crystal_description       Block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9677
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16032
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4528
_reflns_number_gt                3909
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0627P)²+0.5550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4528
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.1066
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.18340(10) 0.57869(7) 1.04781(5) 0.0266(2) Uani 1 1 d . . .
O2 O -0.02338(10) 0.66519(7) 1.01967(5) 0.0230(2) Uani 1 1 d . . .
O3 O 0.22650(10) 0.81557(7) 1.10477(5) 0.0214(2) Uani 1 1 d . . .
O4 O 0.43960(9) 0.89547(7) 1.10230(5) 0.0221(2) Uani 1 1 d . . .
O5 O 0.21646(10) 1.03159(7) 1.14492(5) 0.0209(2) Uani 1 1 d . . .
O6 O 0.06043(9) 1.14502(7) 1.09407(5) 0.0211(2) Uani 1 1 d . . .
N1 N 0.25309(12) 0.93724(8) 0.81534(6) 0.0209(2) Uani 1 1 d . . .
N2 N 0.16701(11) 0.70514(8) 0.96380(6) 0.0181(2) Uani 1 1 d . . .
H2A H 0.1064 0.7411 0.9374 0.022 Uiso 1 1 calc R . .
C1 C 0.18576(14) 1.01476(10) 0.77449(7) 0.0210(3) Uani 1 1 d . . .
C2 C 0.17408(15) 1.02807(11) 0.70058(7) 0.0258(3) Uani 1 1 d . . .
H2 H 0.2151 0.9825 0.6707 0.031 Uiso 1 1 calc R . .
C3 C 0.09903(15) 1.11172(12) 0.67342(8) 0.0280(3) Uani 1 1 d . . .
H3 H 0.0901 1.1228 0.6243 0.034 Uiso 1 1 calc R . .
C4 C 0.03609(15) 1.18022(11) 0.71800(8) 0.0269(3) Uani 1 1 d . . .
H4 H -0.0146 1.2353 0.6979 0.032 Uiso 1 1 calc R . .
C5 C 0.04815(14) 1.16730(10) 0.79132(7) 0.0225(3) Uani 1 1 d . . .
H5 H 0.0060 1.2128 0.8208 0.027 Uiso 1 1 calc R . .
C6 C 0.12535(13) 1.08411(10) 0.82010(7) 0.0194(3) Uani 1 1 d . . .
C7 C 0.16109(13) 1.04790(10) 0.89213(7) 0.0179(3) Uani 1 1 d . . .
C8 C 0.24002(13) 0.95702(10) 0.88685(7) 0.0178(3) Uani 1 1 d . . .
C9 C 0.28926(13) 0.90198(9) 0.94847(7) 0.0175(3) Uani 1 1 d . . .
C10 C 0.25536(13) 0.93996(9) 1.01432(7) 0.0168(3) Uani 1 1 d . . .
C11 C 0.17719(13) 1.03093(9) 1.01968(7) 0.0170(3) Uani 1 1 d . . .
C12 C 0.13063(13) 1.08420(9) 0.95812(7) 0.0173(3) Uani 1 1 d . . .
H12 H 0.0792 1.1439 0.9613 0.021 Uiso 1 1 calc R . .
C13 C 0.37605(13) 0.80738(10) 0.94497(7) 0.0185(3) Uani 1 1 d . . .
C14 C 0.52117(15) 0.81400(11) 0.93340(8) 0.0245(3) Uani 1 1 d . . .
H14 H 0.5624 0.8772 0.9281 0.029 Uiso 1 1 calc R . .
C15 C 0.60530(15) 0.72813(11) 0.92961(9) 0.0291(3) Uani 1 1 d . . .
H15 H 0.7022 0.7337 0.9222 0.035 Uiso 1 1 calc R . .
C16 C 0.54330(15) 0.63361(11) 0.93696(8) 0.0270(3) Uani 1 1 d . . .
H16 H 0.5988 0.5757 0.9341 0.032 Uiso 1 1 calc R . .
C17 C 0.39920(14) 0.62560(10) 0.94847(7) 0.0222(3) Uani 1 1 d . . .
H17 H 0.3583 0.5622 0.9531 0.027 Uiso 1 1 calc R . .
C18 C 0.31491(13) 0.71205(10) 0.95323(7) 0.0183(3) Uani 1 1 d . . .
C19 C 0.11685(14) 0.64377(9) 1.01420(7) 0.0188(3) Uani 1 1 d . . .
C20 C -0.09004(16) 0.60736(11) 1.07230(8) 0.0274(3) Uani 1 1 d . . .
H20A H -0.0802 0.5367 1.0625 0.041 Uiso 1 1 calc R . .
H20B H -0.1904 0.6244 1.0705 0.041 Uiso 1 1 calc R . .
H20C H -0.0442 0.6223 1.1190 0.041 Uiso 1 1 calc R . .
C21 C 0.30212(13) 0.87691(9) 1.07918(7) 0.0177(3) Uani 1 1 d . . .
C22 C 0.49965(15) 0.83346(11) 1.16161(8) 0.0275(3) Uani 1 1 d . . .
H22A H 0.4260 0.8199 1.1936 0.033 Uiso 1 1 calc R . .
H22B H 0.5776 0.8696 1.1884 0.033 Uiso 1 1 calc R . .
C23 C 0.5550(2) 0.73589(14) 1.13479(9) 0.0422(4) Uani 1 1 d . . .
H23A H 0.4756 0.6956 1.1148 0.063 Uiso 1 1 calc R . .
H23B H 0.6063 0.7001 1.1737 0.063 Uiso 1 1 calc R . .
H23C H 0.6187 0.7494 1.0986 0.063 Uiso 1 1 calc R . .
C24 C 0.14274(13) 1.07524(9) 1.08861(7) 0.0172(3) Uani 1 1 d . . .
C25 C 0.19196(15) 1.06962(11) 1.21542(7) 0.0226(3) Uani 1 1 d . . .
H25A H 0.0902 1.0676 1.2222 0.027 Uiso 1 1 calc R . .
H25B H 0.2252 1.1388 1.2209 0.027 Uiso 1 1 calc R . .
C26 C 0.27534(16) 1.00243(11) 1.26875(7) 0.0281(3) Uani 1 1 d . . .
H26A H 0.2428 0.9340 1.2620 0.042 Uiso 1 1 calc R . .
H26B H 0.2605 1.0240 1.3163 0.042 Uiso 1 1 calc R . .
H26C H 0.3760 1.0063 1.2621 0.042 Uiso 1 1 calc R . .
C27 C 0.31869(16) 0.85067(11) 0.78323(8) 0.0288(3) Uani 1 1 d . . .
H27A H 0.4207 0.8612 0.7840 0.043 Uiso 1 1 calc R . .
H27B H 0.2780 0.8429 0.7346 0.043 Uiso 1 1 calc R . .
H27C H 0.3007 0.7909 0.8099 0.043 Uiso 1 1 calc R . .


_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 C19 1.2055(16) . ?
O2 C19 1.3516(16) . ?
O2 C20 1.4366(17) . ?
O3 C21 1.2050(16) . ?
O4 C21 1.3374(15) . ?
O4 C22 1.4529(16) . ?
O5 C24 1.3371(15) . ?
O5 C25 1.4538(16) . ?
O6 C24 1.2121(16) . ?
N1 C8 1.3840(17) . ?
N1 C1 1.3953(17) . ?
N1 C27 1.4566(18) . ?
N2 C19 1.3629(17) . ?
N2 C18 1.4149(16) . ?
N2 H2A 0.8600 . ?
C1 C2 1.3925(19) . ?
C1 C6 1.4088(19) . ?
C2 C3 1.382(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.3970(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.4437(18) . ?
C7 C12 1.3828(18) . ?
C7 C8 1.4194(18) . ?
C8 C9 1.4075(18) . ?
C9 C10 1.3977(18) . ?
C9 C13 1.4967(17) . ?
C10 C11 1.4169(18) . ?
C10 C21 1.5068(18) . ?
C11 C12 1.3883(18) . ?
C11 C24 1.4832(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.3936(19) . ?
C13 C18 1.4001(18) . ?
C14 C15 1.388(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.3968(18) . ?
C17 H17 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 C23 1.496(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.5012(19) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
C19 O2 C20 115.12(10) . . ?
C21 O4 C22 115.71(10) . . ?
C24 O5 C25 117.16(10) . . ?
C8 N1 C1 108.51(11) . . ?
C8 N1 C27 128.97(11) . . ?
C1 N1 C27 122.47(11) . . ?
C19 N2 C18 122.58(11) . . ?
C19 N2 H2A 118.7 . . ?
C18 N2 H2A 118.7 . . ?
C2 C1 N1 129.04(13) . . ?
C2 C1 C6 121.63(13) . . ?
N1 C1 C6 109.33(11) . . ?
C3 C2 C1 117.29(14) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C2 C3 C4 121.69(13) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 121.04(13) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.30(13) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C1 120.02(12) . . ?
C5 C6 C7 133.60(13) . . ?
C1 C6 C7 106.38(12) . . ?
C12 C7 C8 120.58(12) . . ?
C12 C7 C6 132.42(12) . . ?
C8 C7 C6 106.99(11) . . ?
N1 C8 C9 130.33(12) . . ?
N1 C8 C7 108.76(11) . . ?
C9 C8 C7 120.90(12) . . ?
C10 C9 C8 117.18(11) . . ?
C10 C9 C13 120.55(11) . . ?
C8 C9 C13 122.27(11) . . ?
C9 C10 C11 121.96(12) . . ?
C9 C10 C21 116.27(11) . . ?
C11 C10 C21 121.74(11) . . ?
C12 C11 C10 119.74(12) . . ?
C12 C11 C24 116.64(11) . . ?
C10 C11 C24 123.60(11) . . ?
C7 C12 C11 119.62(12) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C18 119.06(12) . . ?
C14 C13 C9 119.43(11) . . ?
C18 C13 C9 121.51(11) . . ?
C15 C14 C13 121.24(13) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.36(13) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.19(13) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.49(12) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.66(12) . . ?
C17 C18 N2 121.20(12) . . ?
C13 C18 N2 119.11(11) . . ?
O1 C19 O2 124.39(12) . . ?
O1 C19 N2 126.61(12) . . ?
O2 C19 N2 108.97(11) . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 O4 125.01(12) . . ?
O3 C21 C10 124.05(11) . . ?
O4 C21 C10 110.89(10) . . ?
O4 C22 C23 110.55(12) . . ?
O4 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 O5 123.09(12) . . ?
O6 C24 C11 124.48(12) . . ?
O5 C24 C11 112.40(11) . . ?
O5 C25 C26 106.61(11) . . ?
O5 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
O5 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
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 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C8 N1 C1 C2 178.63(13) . . . . ?
C27 N1 C1 C2 -3.5(2) . . . . ?
C8 N1 C1 C6 -1.48(14) . . . . ?
C27 N1 C1 C6 176.39(12) . . . . ?
N1 C1 C2 C3 179.10(13) . . . . ?
C6 C1 C2 C3 -0.78(19) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C2 C3 C4 C5 0.8(2) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C4 C5 C6 C1 -1.43(18) . . . . ?
C4 C5 C6 C7 179.12(13) . . . . ?
C2 C1 C6 C5 1.75(19) . . . . ?
N1 C1 C6 C5 -178.15(11) . . . . ?
C2 C1 C6 C7 -178.66(12) . . . . ?
N1 C1 C6 C7 1.44(14) . . . . ?
C5 C6 C7 C12 -0.2(2) . . . . ?
C1 C6 C7 C12 -179.69(13) . . . . ?
C5 C6 C7 C8 178.64(14) . . . . ?
C1 C6 C7 C8 -0.87(13) . . . . ?
C1 N1 C8 C9 179.91(12) . . . . ?
C27 N1 C8 C9 2.2(2) . . . . ?
C1 N1 C8 C7 0.91(14) . . . . ?
C27 N1 C8 C7 -176.78(12) . . . . ?
C12 C7 C8 N1 178.98(11) . . . . ?
C6 C7 C8 N1 -0.02(14) . . . . ?
C12 C7 C8 C9 -0.13(18) . . . . ?
C6 C7 C8 C9 -179.13(11) . . . . ?
N1 C8 C9 C10 -178.05(12) . . . . ?
C7 C8 C9 C10 0.85(17) . . . . ?
N1 C8 C9 C13 2.7(2) . . . . ?
C7 C8 C9 C13 -178.36(11) . . . . ?
C8 C9 C10 C11 -1.18(18) . . . . ?
C13 C9 C10 C11 178.04(11) . . . . ?
C8 C9 C10 C21 176.79(11) . . . . ?
C13 C9 C10 C21 -4.00(17) . . . . ?
C9 C10 C11 C12 0.79(18) . . . . ?
C21 C10 C11 C12 -177.06(11) . . . . ?
C9 C10 C11 C24 -178.18(11) . . . . ?
C21 C10 C11 C24 3.97(18) . . . . ?
C8 C7 C12 C11 -0.29(18) . . . . ?
C6 C7 C12 C11 178.40(12) . . . . ?
C10 C11 C12 C7 -0.02(18) . . . . ?
C24 C11 C12 C7 179.01(11) . . . . ?
C10 C9 C13 C14 -103.00(15) . . . . ?
C8 C9 C13 C14 76.17(16) . . . . ?
C10 C9 C13 C18 76.83(16) . . . . ?
C8 C9 C13 C18 -103.99(15) . . . . ?
C18 C13 C14 C15 0.3(2) . . . . ?
C9 C13 C14 C15 -179.83(13) . . . . ?
C13 C14 C15 C16 0.5(2) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C16 C17 C18 C13 1.2(2) . . . . ?
C16 C17 C18 N2 178.95(12) . . . . ?
C14 C13 C18 C17 -1.16(19) . . . . ?
C9 C13 C18 C17 179.00(12) . . . . ?
C14 C13 C18 N2 -178.96(12) . . . . ?
C9 C13 C18 N2 1.20(18) . . . . ?
C19 N2 C18 C17 47.00(18) . . . . ?
C19 N2 C18 C13 -135.24(13) . . . . ?
C20 O2 C19 O1 3.02(19) . . . . ?
C20 O2 C19 N2 -178.71(11) . . . . ?
C18 N2 C19 O1 -11.6(2) . . . . ?
C18 N2 C19 O2 170.14(11) . . . . ?
C22 O4 C21 O3 1.79(19) . . . . ?
C22 O4 C21 C10 -175.69(11) . . . . ?
C9 C10 C21 O3 -93.96(15) . . . . ?
C11 C10 C21 O3 84.00(16) . . . . ?
C9 C10 C21 O4 83.55(13) . . . . ?
C11 C10 C21 O4 -98.48(13) . . . . ?
C21 O4 C22 C23 85.27(15) . . . . ?
C25 O5 C24 O6 1.51(18) . . . . ?
C25 O5 C24 C11 179.56(10) . . . . ?
C12 C11 C24 O6 11.29(18) . . . . ?
C10 C11 C24 O6 -169.71(12) . . . . ?
C12 C11 C24 O5 -166.72(10) . . . . ?
C10 C11 C24 O5 12.27(17) . . . . ?
C24 O5 C25 C26 174.71(11) . . . . ?

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
N2 H2A O6 0.86 2.21 3.0311(14) 160.3 3_577

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.048
