# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_10c
_database_code_depnum_ccdc_archive 'CCDC 1423421'
_audit_update_record             
;
2016-03-30 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;

_audit_creation_method           'APEX2 v2014.1-1'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H25 N3 O4'
_chemical_formula_sum            'C31 H25 N3 O4'
_chemical_formula_weight         503.54

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                   9.94810(10)
_cell_length_b                   10.86510(10)
_cell_length_c                   13.2427(2)
_cell_angle_alpha                70.6430(10)
_cell_angle_beta                 68.0390(10)
_cell_angle_gamma                87.7640(10)
_cell_volume                     1246.55(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8352
_cell_measurement_theta_min      2.1655
_cell_measurement_theta_max      27.2051

_exptl_crystal_description       lamellar
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.8916
_exptl_absorpt_correction_T_max  0.9420


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            21274
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.764
_diffrn_reflns_theta_max         27.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5638
_reflns_number_gt                3911
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  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)+(0.0534P)²+0.2087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   dimap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5638
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
O1 O 0.58846(13) 0.36370(12) 0.46031(11) 0.0530(3) Uani 1 1 d . . . . .
O2 O 1.05564(13) 0.22675(11) 0.36637(11) 0.0487(3) Uani 1 1 d . . . . .
O3 O 1.03350(12) 0.38367(11) 0.12856(9) 0.0401(3) Uani 1 1 d . . . . .
O4 O 0.95507(14) 0.19324(11) 0.03723(9) 0.0491(3) Uani 1 1 d . . . . .
N1 N 0.74482(14) 0.12903(11) 0.46069(10) 0.0317(3) Uani 1 1 d . . . . .
N2 N 0.82102(14) 0.42806(12) 0.09927(10) 0.0354(3) Uani 1 1 d . . . . .
H16 H 0.8544 0.4954 0.0370 0.043 Uiso 1 1 calc R U . . .
N3 N 0.80822(16) 0.05131(13) 0.01909(11) 0.0434(3) Uani 1 1 d . . . . .
C1 C 0.5631(3) -0.2122(2) 0.0524(2) 0.0703(6) Uani 1 1 d . . . . .
H1 H 0.5311 -0.2435 0.0070 0.084 Uiso 1 1 calc R U . . .
C2 C 0.5102(2) -0.2785(2) 0.1717(2) 0.0678(6) Uani 1 1 d . . . . .
H24 H 0.4462 -0.3539 0.2041 0.081 Uiso 1 1 calc R U . . .
C3 C 0.5518(2) -0.23321(19) 0.24128(17) 0.0529(5) Uani 1 1 d . . . . .
H23 H 0.5160 -0.2775 0.3208 0.064 Uiso 1 1 calc R U . . .
C4 C 0.64911(18) -0.11911(16) 0.19199(14) 0.0401(4) Uani 1 1 d . . . . .
C5 C 0.69485(17) -0.06499(15) 0.25952(13) 0.0375(4) Uani 1 1 d . . . . .
H22 H 0.6555 -0.1032 0.3398 0.045 Uiso 1 1 calc R U . . .
C6 C 0.79468(17) 0.04118(14) 0.20953(12) 0.0324(3) Uani 1 1 d . . . . .
C7 C 0.85086(17) 0.10762(13) 0.27247(12) 0.0308(3) Uani 1 1 d . . . . .
H18 H 0.9575 0.1166 0.2365 0.037 Uiso 1 1 calc R U . . .
C8 C 0.80143(15) 0.24952(13) 0.26483(12) 0.0274(3) Uani 1 1 d . . . . .
C9 C 0.80600(15) 0.25894(13) 0.37877(12) 0.0275(3) Uani 1 1 d . . . . .
C10 C 0.96147(17) 0.29993(15) 0.36423(13) 0.0322(3) Uani 1 1 d . . . . .
C11 C 0.96567(18) 0.43656(15) 0.36280(13) 0.0366(4) Uani 1 1 d . . . . .
C12 C 1.0840(2) 0.51916(18) 0.34076(15) 0.0501(5) Uani 1 1 d . . . . .
H11 H 1.1779 0.4935 0.3199 0.060 Uiso 1 1 calc R U . . .
C13 C 1.0568(3) 0.64080(19) 0.35101(18) 0.0629(6) Uani 1 1 d . . . . .
H2 H 1.1342 0.6988 0.3353 0.076 Uiso 1 1 calc R U . . .
C14 C 0.7183(3) -0.0337(2) -0.12938(18) 0.0751(7) Uani 1 1 d . . . . .
H4 H 0.7048 -0.0923 -0.1662 0.113 Uiso 1 1 calc R U . . .
H25 H 0.8202 -0.0067 -0.1571 0.113 Uiso 1 1 calc R U . . .
H3 H 0.6668 0.0419 -0.1473 0.113 Uiso 1 1 calc R U . . .
C15 C 0.6606(2) -0.1026(2) -0.00045(17) 0.0545(5) Uani 1 1 d . . . . .
C16 C 0.7501(2) 0.09897(16) 0.57481(13) 0.0434(4) Uani 1 1 d . . . . .
H7 H 0.8487 0.0893 0.5690 0.065 Uiso 1 1 calc R U . . .
H5 H 0.6904 0.0188 0.6268 0.065 Uiso 1 1 calc R U . . .
H6 H 0.7145 0.1689 0.6038 0.065 Uiso 1 1 calc R U . . .
C17 C 0.80743(19) 0.03440(15) 0.40340(13) 0.0388(4) Uani 1 1 d . . . . .
H8 H 0.7366 -0.0398 0.4301 0.047 Uiso 1 1 calc R U . . .
H9 H 0.8921 0.0027 0.4198 0.047 Uiso 1 1 calc R U . . .
C18 C 0.71927(18) 0.36849(15) 0.41645(13) 0.0343(4) Uani 1 1 d . . . . .
C19 C 0.82536(19) 0.47517(15) 0.39407(13) 0.0383(4) Uani 1 1 d . . . . .
C20 C 0.7990(2) 0.59739(18) 0.40713(17) 0.0560(5) Uani 1 1 d . . . . .
H12 H 0.7051 0.6229 0.4305 0.067 Uiso 1 1 calc R U . . .
C21 C 0.9175(3) 0.67850(19) 0.38403(19) 0.0669(6) Uani 1 1 d . . . . .
H10 H 0.9032 0.7609 0.3909 0.080 Uiso 1 1 calc R U . . .
C22 C 0.65569(16) 0.27073(13) 0.25469(12) 0.0286(3) Uani 1 1 d . . . . .
C23 C 0.51858(17) 0.20748(15) 0.32450(14) 0.0374(4) Uani 1 1 d . . . . .
H17 H 0.5041 0.1373 0.3922 0.045 Uiso 1 1 calc R U . . .
C24 C 0.40212(18) 0.24991(16) 0.29248(15) 0.0435(4) Uani 1 1 d . . . . .
H13 H 0.3088 0.2088 0.3396 0.052 Uiso 1 1 calc R U . . .
C25 C 0.42414(19) 0.35259(17) 0.19131(16) 0.0461(4) Uani 1 1 d . . . . .
H14 H 0.3453 0.3785 0.1704 0.055 Uiso 1 1 calc R U . . .
C26 C 0.56100(18) 0.41823(16) 0.11994(14) 0.0425(4) Uani 1 1 d . . . . .
H15 H 0.5755 0.4879 0.0519 0.051 Uiso 1 1 calc R U . . .
C27 C 0.67462(16) 0.37591(14) 0.15406(12) 0.0308(3) Uani 1 1 d . . . . .
C28 C 0.90310(17) 0.35985(14) 0.15589(12) 0.0306(3) Uani 1 1 d . . . . .
C29 C 0.84952(18) 0.09258(15) 0.08536(13) 0.0371(4) Uani 1 1 d . . . . .
C30 C 1.0094(3) 0.25546(19) -0.08600(15) 0.0661(6) Uani 1 1 d . . . . .
H19 H 1.0384 0.1904 -0.1224 0.099 Uiso 1 1 calc R U . . .
H20 H 1.0917 0.3168 -0.1104 0.099 Uiso 1 1 calc R U . . .
H21 H 0.9344 0.3009 -0.1078 0.099 Uiso 1 1 calc R U . . .
C31 C 0.70623(19) -0.05494(17) 0.07069(14) 0.0424(4) 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
O1 C18 1.2055(18) . ?
O2 C10 1.2073(18) . ?
O3 C28 1.2222(18) . ?
O4 C29 1.3535(19) . ?
O4 C30 1.432(2) . ?
N1 C9 1.4483(18) . ?
N1 C16 1.4574(19) . ?
N1 C17 1.4610(19) . ?
N2 C28 1.3493(19) . ?
N2 C27 1.4036(19) . ?
N2 H16 0.8600 . ?
N3 C29 1.298(2) . ?
N3 C31 1.371(2) . ?
C1 C15 1.371(3) . ?
C1 C2 1.395(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(3) . ?
C2 H24 0.9300 . ?
C3 C4 1.409(2) . ?
C3 H23 0.9300 . ?
C4 C31 1.412(2) . ?
C4 C5 1.424(2) . ?
C5 C6 1.359(2) . ?
C5 H22 0.9300 . ?
C6 C29 1.434(2) . ?
C6 C7 1.519(2) . ?
C7 C17 1.542(2) . ?
C7 C8 1.582(2) . ?
C7 H18 0.9800 . ?
C8 C22 1.507(2) . ?
C8 C28 1.5486(19) . ?
C8 C9 1.5631(19) . ?
C9 C10 1.550(2) . ?
C9 C18 1.550(2) . ?
C10 C11 1.480(2) . ?
C11 C12 1.389(2) . ?
C11 C19 1.390(2) . ?
C12 C13 1.379(3) . ?
C12 H11 0.9300 . ?
C13 C21 1.378(3) . ?
C13 H2 0.9300 . ?
C14 C15 1.503(3) . ?
C14 H4 0.9600 . ?
C14 H25 0.9600 . ?
C14 H3 0.9600 . ?
C15 C31 1.422(2) . ?
C16 H7 0.9600 . ?
C16 H5 0.9600 . ?
C16 H6 0.9600 . ?
C17 H8 0.9700 . ?
C17 H9 0.9700 . ?
C18 C19 1.476(2) . ?
C19 C20 1.398(2) . ?
C20 C21 1.376(3) . ?
C20 H12 0.9300 . ?
C21 H10 0.9300 . ?
C22 C23 1.377(2) . ?
C22 C27 1.3917(19) . ?
C23 C24 1.389(2) . ?
C23 H17 0.9300 . ?
C24 C25 1.377(2) . ?
C24 H13 0.9300 . ?
C25 C26 1.386(2) . ?
C25 H14 0.9300 . ?
C26 C27 1.377(2) . ?
C26 H15 0.9300 . ?
C30 H19 0.9600 . ?
C30 H20 0.9600 . ?
C30 H21 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
C29 O4 C30 117.45(14) . . ?
C9 N1 C16 116.04(12) . . ?
C9 N1 C17 107.88(11) . . ?
C16 N1 C17 114.53(12) . . ?
C28 N2 C27 111.92(12) . . ?
C28 N2 H16 124.0 . . ?
C27 N2 H16 124.0 . . ?
C29 N3 C31 117.93(14) . . ?
C15 C1 C2 122.37(18) . . ?
C15 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 120.39(19) . . ?
C3 C2 H24 119.8 . . ?
C1 C2 H24 119.8 . . ?
C2 C3 C4 119.69(18) . . ?
C2 C3 H23 120.2 . . ?
C4 C3 H23 120.2 . . ?
C3 C4 C31 119.69(15) . . ?
C3 C4 C5 122.69(15) . . ?
C31 C4 C5 117.62(15) . . ?
C6 C5 C4 121.61(14) . . ?
C6 C5 H22 119.2 . . ?
C4 C5 H22 119.2 . . ?
C5 C6 C29 114.99(14) . . ?
C5 C6 C7 126.26(13) . . ?
C29 C6 C7 118.75(13) . . ?
C6 C7 C17 115.89(12) . . ?
C6 C7 C8 114.61(12) . . ?
C17 C7 C8 103.99(11) . . ?
C6 C7 H18 107.3 . . ?
C17 C7 H18 107.3 . . ?
C8 C7 H18 107.3 . . ?
C22 C8 C28 102.05(11) . . ?
C22 C8 C9 114.05(11) . . ?
C28 C8 C9 111.96(11) . . ?
C22 C8 C7 114.62(11) . . ?
C28 C8 C7 113.69(11) . . ?
C9 C8 C7 101.00(10) . . ?
N1 C9 C10 115.13(12) . . ?
N1 C9 C18 112.62(12) . . ?
C10 C9 C18 101.90(11) . . ?
N1 C9 C8 101.87(11) . . ?
C10 C9 C8 112.27(11) . . ?
C18 C9 C8 113.55(11) . . ?
O2 C10 C11 127.01(14) . . ?
O2 C10 C9 124.57(14) . . ?
C11 C10 C9 107.98(13) . . ?
C12 C11 C19 121.19(16) . . ?
C12 C11 C10 129.03(16) . . ?
C19 C11 C10 109.70(14) . . ?
C13 C12 C11 117.37(19) . . ?
C13 C12 H11 121.3 . . ?
C11 C12 H11 121.3 . . ?
C21 C13 C12 121.58(19) . . ?
C21 C13 H2 119.2 . . ?
C12 C13 H2 119.2 . . ?
C15 C14 H4 109.5 . . ?
C15 C14 H25 109.5 . . ?
H4 C14 H25 109.5 . . ?
C15 C14 H3 109.5 . . ?
H4 C14 H3 109.5 . . ?
H25 C14 H3 109.5 . . ?
C1 C15 C31 117.92(18) . . ?
C1 C15 C14 121.63(18) . . ?
C31 C15 C14 120.44(18) . . ?
N1 C16 H7 109.5 . . ?
N1 C16 H5 109.5 . . ?
H7 C16 H5 109.5 . . ?
N1 C16 H6 109.5 . . ?
H7 C16 H6 109.5 . . ?
H5 C16 H6 109.5 . . ?
N1 C17 C7 106.32(12) . . ?
N1 C17 H8 110.5 . . ?
C7 C17 H8 110.5 . . ?
N1 C17 H9 110.5 . . ?
C7 C17 H9 110.5 . . ?
H8 C17 H9 108.7 . . ?
O1 C18 C19 126.77(15) . . ?
O1 C18 C9 125.40(14) . . ?
C19 C18 C9 107.78(13) . . ?
C11 C19 C20 120.75(16) . . ?
C11 C19 C18 110.52(13) . . ?
C20 C19 C18 128.61(17) . . ?
C21 C20 C19 117.32(19) . . ?
C21 C20 H12 121.3 . . ?
C19 C20 H12 121.3 . . ?
C20 C21 C13 121.73(18) . . ?
C20 C21 H10 119.1 . . ?
C13 C21 H10 119.1 . . ?
C23 C22 C27 119.42(14) . . ?
C23 C22 C8 132.04(13) . . ?
C27 C22 C8 108.53(12) . . ?
C22 C23 C24 119.14(15) . . ?
C22 C23 H17 120.4 . . ?
C24 C23 H17 120.4 . . ?
C25 C24 C23 120.34(16) . . ?
C25 C24 H13 119.8 . . ?
C23 C24 H13 119.8 . . ?
C24 C25 C26 121.57(15) . . ?
C24 C25 H14 119.2 . . ?
C26 C25 H14 119.2 . . ?
C27 C26 C25 117.19(15) . . ?
C27 C26 H15 121.4 . . ?
C25 C26 H15 121.4 . . ?
C26 C27 C22 122.32(14) . . ?
C26 C27 N2 128.05(14) . . ?
C22 C27 N2 109.62(13) . . ?
O3 C28 N2 126.17(13) . . ?
O3 C28 C8 125.95(13) . . ?
N2 C28 C8 107.84(12) . . ?
N3 C29 O4 119.63(14) . . ?
N3 C29 C6 126.43(15) . . ?
O4 C29 C6 113.94(14) . . ?
O4 C30 H19 109.5 . . ?
O4 C30 H20 109.5 . . ?
H19 C30 H20 109.5 . . ?
O4 C30 H21 109.5 . . ?
H19 C30 H21 109.5 . . ?
H20 C30 H21 109.5 . . ?
N3 C31 C4 121.27(14) . . ?
N3 C31 C15 118.82(16) . . ?
C4 C31 C15 119.89(16) . . ?

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
C15 C1 C2 C3 1.8(4) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C31 -1.9(3) . . . . ?
C2 C3 C4 C5 178.75(18) . . . . ?
C3 C4 C5 C6 176.50(16) . . . . ?
C31 C4 C5 C6 -2.8(2) . . . . ?
C4 C5 C6 C29 -0.3(2) . . . . ?
C4 C5 C6 C7 179.62(14) . . . . ?
C5 C6 C7 C17 9.9(2) . . . . ?
C29 C6 C7 C17 -170.15(14) . . . . ?
C5 C6 C7 C8 -111.29(17) . . . . ?
C29 C6 C7 C8 68.65(17) . . . . ?
C6 C7 C8 C22 30.10(17) . . . . ?
C17 C7 C8 C22 -97.43(14) . . . . ?
C6 C7 C8 C28 -86.76(15) . . . . ?
C17 C7 C8 C28 145.72(13) . . . . ?
C6 C7 C8 C9 153.17(12) . . . . ?
C17 C7 C8 C9 25.64(14) . . . . ?
C16 N1 C9 C10 50.82(18) . . . . ?
C17 N1 C9 C10 -79.20(15) . . . . ?
C16 N1 C9 C18 -65.41(17) . . . . ?
C17 N1 C9 C18 164.56(12) . . . . ?
C16 N1 C9 C8 172.58(12) . . . . ?
C17 N1 C9 C8 42.56(14) . . . . ?
C22 C8 C9 N1 82.43(13) . . . . ?
C28 C8 C9 N1 -162.33(11) . . . . ?
C7 C8 C9 N1 -41.03(13) . . . . ?
C22 C8 C9 C10 -153.86(12) . . . . ?
C28 C8 C9 C10 -38.62(16) . . . . ?
C7 C8 C9 C10 82.68(13) . . . . ?
C22 C8 C9 C18 -38.93(16) . . . . ?
C28 C8 C9 C18 76.31(15) . . . . ?
C7 C8 C9 C18 -162.39(12) . . . . ?
N1 C9 C10 O2 36.7(2) . . . . ?
C18 C9 C10 O2 158.86(15) . . . . ?
C8 C9 C10 O2 -79.30(18) . . . . ?
N1 C9 C10 C11 -136.26(13) . . . . ?
C18 C9 C10 C11 -14.05(14) . . . . ?
C8 C9 C10 C11 107.79(13) . . . . ?
O2 C10 C11 C12 14.1(3) . . . . ?
C9 C10 C11 C12 -173.22(16) . . . . ?
O2 C10 C11 C19 -162.77(16) . . . . ?
C9 C10 C11 C19 9.92(17) . . . . ?
C19 C11 C12 C13 -0.1(2) . . . . ?
C10 C11 C12 C13 -176.61(16) . . . . ?
C11 C12 C13 C21 1.3(3) . . . . ?
C2 C1 C15 C31 -1.1(3) . . . . ?
C2 C1 C15 C14 179.0(2) . . . . ?
C9 N1 C17 C7 -25.90(16) . . . . ?
C16 N1 C17 C7 -156.76(13) . . . . ?
C6 C7 C17 N1 -128.36(13) . . . . ?
C8 C7 C17 N1 -1.64(16) . . . . ?
N1 C9 C18 O1 -40.0(2) . . . . ?
C10 C9 C18 O1 -163.88(15) . . . . ?
C8 C9 C18 O1 75.17(19) . . . . ?
N1 C9 C18 C19 137.41(13) . . . . ?
C10 C9 C18 C19 13.50(14) . . . . ?
C8 C9 C18 C19 -107.46(13) . . . . ?
C12 C11 C19 C20 -1.7(2) . . . . ?
C10 C11 C19 C20 175.49(15) . . . . ?
C12 C11 C19 C18 -178.05(14) . . . . ?
C10 C11 C19 C18 -0.90(18) . . . . ?
O1 C18 C19 C11 168.87(15) . . . . ?
C9 C18 C19 C11 -8.46(17) . . . . ?
O1 C18 C19 C20 -7.2(3) . . . . ?
C9 C18 C19 C20 175.51(16) . . . . ?
C11 C19 C20 C21 2.1(3) . . . . ?
C18 C19 C20 C21 177.82(17) . . . . ?
C19 C20 C21 C13 -1.0(3) . . . . ?
C12 C13 C21 C20 -0.7(3) . . . . ?
C28 C8 C22 C23 -178.76(15) . . . . ?
C9 C8 C22 C23 -57.8(2) . . . . ?
C7 C8 C22 C23 57.9(2) . . . . ?
C28 C8 C22 C27 0.81(15) . . . . ?
C9 C8 C22 C27 121.74(13) . . . . ?
C7 C8 C22 C27 -122.53(13) . . . . ?
C27 C22 C23 C24 0.3(2) . . . . ?
C8 C22 C23 C24 179.82(15) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 C22 0.9(2) . . . . ?
C25 C26 C27 N2 -177.92(15) . . . . ?
C23 C22 C27 C26 -1.3(2) . . . . ?
C8 C22 C27 C26 179.10(14) . . . . ?
C23 C22 C27 N2 177.76(13) . . . . ?
C8 C22 C27 N2 -1.88(16) . . . . ?
C28 N2 C27 C26 -178.70(15) . . . . ?
C28 N2 C27 C22 2.35(17) . . . . ?
C27 N2 C28 O3 -179.30(14) . . . . ?
C27 N2 C28 C8 -1.75(16) . . . . ?
C22 C8 C28 O3 178.11(14) . . . . ?
C9 C8 C28 O3 55.75(19) . . . . ?
C7 C8 C28 O3 -57.92(19) . . . . ?
C22 C8 C28 N2 0.55(14) . . . . ?
C9 C8 C28 N2 -121.81(13) . . . . ?
C7 C8 C28 N2 124.52(13) . . . . ?
C31 N3 C29 O4 176.84(14) . . . . ?
C31 N3 C29 C6 -2.7(2) . . . . ?
C30 O4 C29 N3 4.2(2) . . . . ?
C30 O4 C29 C6 -176.24(15) . . . . ?
C5 C6 C29 N3 3.3(2) . . . . ?
C7 C6 C29 N3 -176.63(15) . . . . ?
C5 C6 C29 O4 -176.23(14) . . . . ?
C7 C6 C29 O4 3.8(2) . . . . ?
C29 N3 C31 C4 -0.9(2) . . . . ?
C29 N3 C31 C15 -179.34(16) . . . . ?
C3 C4 C31 N3 -175.78(16) . . . . ?
C5 C4 C31 N3 3.6(2) . . . . ?
C3 C4 C31 C15 2.6(3) . . . . ?
C5 C4 C31 C15 -178.05(16) . . . . ?
C1 C15 C31 N3 177.34(18) . . . . ?
C14 C15 C31 N3 -2.8(3) . . . . ?
C1 C15 C31 C4 -1.1(3) . . . . ?
C14 C15 C31 C4 178.81(18) . . . . ?

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 H16 O3 0.86 2.04 2.8732(15) 163.6 2_765

_refine_diff_density_max         0.214
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.039

