# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_nt135
_database_code_depnum_ccdc_archive 'CCDC 1949709'
loop_
_audit_author_name
_audit_author_address
'Geoffrey Gontard'
;Institut Parisien de Chimie Moleculaire Sorbonne Universite
France
;
_audit_update_record             
;
2019-08-27 deposited with the CCDC.	2020-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C16 H32 N6 O5'
_chemical_formula_sum            'C16 H32 N6 O5'
_chemical_formula_weight         388.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   10.4497(3)
_cell_length_b                   14.6303(4)
_cell_length_c                   15.2786(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.211(2)
_cell_angle_gamma                90
_cell_volume                     2218.83(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    6319
_cell_measurement_theta_min      3
_cell_measurement_theta_max      67

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   
; 
 SADABS : Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         micro-source
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            15632
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_max         67.750
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_point_group_measured_fraction_full 0.771
_reflns_number_total             6219
_reflns_number_gt                5852
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.502
_reflns_Friedel_fraction_max     0.538
_reflns_Friedel_fraction_full    0.539

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+0.2256P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0057(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(11)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6219
_refine_ls_number_parameters     490
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.039

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 0.8545(2) 0.41861(13) 0.95235(11) 0.0407(5) Uani 1 1 d . . . . .
O2 O 0.90104(17) 0.51752(16) 0.73313(11) 0.0416(5) Uani 1 1 d . . . . .
O3 O 0.62947(18) 0.32805(13) 0.61176(11) 0.0337(4) Uani 1 1 d . . . . .
O4 O 0.38233(19) 0.49783(17) 0.63961(11) 0.0449(5) Uani 1 1 d . . . . .
O5 O 0.2150(2) 0.55788(17) 0.51921(13) 0.0488(5) Uani 1 1 d . . . . .
O6 O 0.5186(2) 0.58801(14) 0.40746(11) 0.0429(5) Uani 1 1 d . . . . .
O7 O 0.17535(18) 0.47011(15) 0.30711(10) 0.0390(4) Uani 1 1 d . . . . .
O8 O 0.12520(18) 0.66662(13) 0.11733(10) 0.0328(4) Uani 1 1 d . . . . .
O9 O 0.28801(18) 0.49347(15) -0.00123(12) 0.0418(4) Uani 1 1 d . . . . .
O10 O 0.1661(2) 0.43216(15) -0.13921(12) 0.0497(5) Uani 1 1 d . . . . .
N1 N 0.7378(3) 0.34947(16) 0.82164(15) 0.0437(6) Uani 1 1 d . . . . .
H1A H 0.766724 0.295179 0.843967 0.052 Uiso 1 1 calc R U . . .
H1B H 0.682450 0.354711 0.765087 0.052 Uiso 1 1 calc R U . . .
N2 N 0.68341(19) 0.51564(15) 0.73184(12) 0.0305(4) Uani 1 1 d . . . . .
H2A H 0.598308 0.520296 0.698129 0.037 Uiso 1 1 calc R U . . .
N3 N 0.7382(2) 0.49235(17) 0.59791(12) 0.0333(5) Uani 1 1 d . . . . .
N4 N 0.6029(2) 0.47286(15) 0.55544(12) 0.0325(5) Uani 1 1 d . . . . .
H4 H 0.547885 0.515130 0.523619 0.039 Uiso 1 1 calc R U . . .
N5 N 0.4230(2) 0.37245(15) 0.51574(13) 0.0308(4) Uani 1 1 d . . . . .
N6 N 0.3382(2) 0.44769(16) 0.49199(12) 0.0325(5) Uani 1 1 d . . . . .
H6A H 0.297822 0.460522 0.433578 0.039 Uiso 1 1 calc R U . . .
N7 N 0.3490(3) 0.65110(16) 0.29626(14) 0.0403(5) Uani 1 1 d . . . . .
H7A H 0.357182 0.703341 0.326065 0.048 Uiso 1 1 calc R U . . .
H7B H 0.286758 0.644714 0.242403 0.048 Uiso 1 1 calc R U . . .
N8 N 0.28926(19) 0.48648(15) 0.20396(12) 0.0301(4) Uani 1 1 d . . . . .
H8A H 0.286359 0.484276 0.145809 0.036 Uiso 1 1 calc R U . . .
N9 N 0.05572(19) 0.49672(17) 0.15946(12) 0.0321(5) Uani 1 1 d . . . . .
N10 N 0.0589(2) 0.52066(15) 0.07199(12) 0.0305(4) Uani 1 1 d . . . . .
H10A H 0.040264 0.479887 0.027428 0.037 Uiso 1 1 calc R U . . .
N11 N 0.0872(2) 0.62573(15) -0.03280(12) 0.0295(4) Uani 1 1 d . . . . .
N12 N 0.0864(2) 0.55237(15) -0.09034(12) 0.0301(4) Uani 1 1 d . . . . .
H12A H 0.017257 0.544475 -0.140372 0.036 Uiso 1 1 calc R U . . .
C1 C 0.7774(2) 0.42324(19) 0.87311(15) 0.0315(5) Uani 1 1 d . . . . .
C2 C 0.7200(2) 0.51541(18) 0.83175(15) 0.0302(5) Uani 1 1 d . . . . .
H2B H 0.792470 0.562116 0.855362 0.036 Uiso 1 1 calc R U . . .
C3 C 0.7805(2) 0.50866(18) 0.69069(15) 0.0314(5) Uani 1 1 d . . . . .
C4 C 0.5565(2) 0.38731(18) 0.56378(14) 0.0290(5) Uani 1 1 d . . . . .
C5 C 0.3174(2) 0.5013(2) 0.55837(16) 0.0365(6) Uani 1 1 d . . . . .
C6 C 0.5977(3) 0.5468(2) 0.85916(17) 0.0406(6) Uani 1 1 d . . . . .
H6B H 0.518245 0.509507 0.823765 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6171(3) 0.5343(3) 0.96174(19) 0.0540(9) Uani 1 1 d . . . . .
H7C H 0.636385 0.469937 0.978450 0.081 Uiso 1 1 calc R U . . .
H7D H 0.692487 0.572201 0.997747 0.081 Uiso 1 1 calc R U . . .
H7E H 0.534721 0.552700 0.974825 0.081 Uiso 1 1 calc R U . . .
C8 C 0.5676(4) 0.6467(3) 0.8320(2) 0.0566(9) Uani 1 1 d . . . . .
H8B H 0.555335 0.654028 0.766169 0.085 Uiso 1 1 calc R U . . .
H8C H 0.485093 0.665399 0.844804 0.085 Uiso 1 1 calc R U . . .
H8D H 0.642859 0.684900 0.867725 0.085 Uiso 1 1 calc R U . . .
C9 C 0.8318(3) 0.4632(3) 0.55126(19) 0.0522(8) Uani 1 1 d . . . . .
H9A H 0.923024 0.482611 0.586785 0.078 Uiso 1 1 calc R U . . .
H9B H 0.806812 0.490839 0.489775 0.078 Uiso 1 1 calc R U . . .
H9C H 0.829108 0.396496 0.545532 0.078 Uiso 1 1 calc R U . . .
C10 C 0.3609(3) 0.2827(2) 0.51894(18) 0.0384(6) Uani 1 1 d . . . . .
H10B H 0.434640 0.236164 0.534015 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2943(4) 0.2780(3) 0.5932(3) 0.0612(9) Uani 1 1 d . . . . .
H11A H 0.254400 0.217281 0.592876 0.092 Uiso 1 1 calc R U . . .
H11B H 0.361537 0.288984 0.653352 0.092 Uiso 1 1 calc R U . . .
H11C H 0.223522 0.324537 0.581757 0.092 Uiso 1 1 calc R U . . .
C12 C 0.2647(4) 0.2592(3) 0.4248(2) 0.0597(9) Uani 1 1 d . . . . .
H12B H 0.223670 0.199468 0.427359 0.090 Uiso 1 1 calc R U . . .
H12C H 0.194013 0.305872 0.406240 0.090 Uiso 1 1 calc R U . . .
H12D H 0.314120 0.257175 0.379876 0.090 Uiso 1 1 calc R U . . .
C13 C 0.2012(3) 0.6458(2) 0.5627(2) 0.0501(8) Uani 1 1 d . . . . .
C14 C 0.0807(4) 0.6879(3) 0.4907(3) 0.0847(14) Uani 1 1 d . . . . .
H14A H 0.061102 0.747890 0.512034 0.127 Uiso 1 1 calc R U . . .
H14B H 0.101066 0.695027 0.432629 0.127 Uiso 1 1 calc R U . . .
H14C H 0.002200 0.647933 0.480864 0.127 Uiso 1 1 calc R U . . .
C15 C 0.3262(4) 0.7019(3) 0.5743(3) 0.0608(9) Uani 1 1 d . . . . .
H15A H 0.317864 0.760452 0.603171 0.091 Uiso 1 1 calc R U . . .
H15B H 0.404824 0.668758 0.613403 0.091 Uiso 1 1 calc R U . . .
H15C H 0.337259 0.712969 0.513802 0.091 Uiso 1 1 calc R U . . .
C16 C 0.1747(5) 0.6300(3) 0.6542(3) 0.0757(12) Uani 1 1 d . . . . .
H16A H 0.165840 0.689080 0.682059 0.113 Uiso 1 1 calc R U . . .
H16B H 0.091216 0.595039 0.643488 0.113 Uiso 1 1 calc R U . . .
H16C H 0.249920 0.595851 0.695834 0.113 Uiso 1 1 calc R U . . .
C17 C 0.4304(3) 0.58205(18) 0.33249(15) 0.0317(5) Uani 1 1 d . . . . .
C18 C 0.4172(2) 0.49386(19) 0.27767(15) 0.0332(5) Uani 1 1 d . . . . .
H18 H 0.421607 0.442108 0.321258 0.040 Uiso 1 1 calc R U . . .
C19 C 0.1749(2) 0.48312(18) 0.22794(14) 0.0297(5) Uani 1 1 d . . . . .
C20 C 0.0914(2) 0.60833(18) 0.05616(14) 0.0275(5) Uani 1 1 d . . . . .
C21 C 0.1910(2) 0.4924(2) -0.07054(15) 0.0340(5) Uani 1 1 d . . . . .
C22 C 0.5394(3) 0.4847(3) 0.2423(2) 0.0506(8) Uani 1 1 d . . . . .
H22 H 0.621040 0.484700 0.298072 0.061 Uiso 1 1 calc R U . . .
C23 C 0.5392(4) 0.3942(4) 0.1953(3) 0.0784(13) Uani 1 1 d . . . . .
H23A H 0.528960 0.344723 0.235743 0.118 Uiso 1 1 calc R U . . .
H23B H 0.464157 0.392486 0.137590 0.118 Uiso 1 1 calc R U . . .
H23C H 0.624405 0.386634 0.181878 0.118 Uiso 1 1 calc R U . . .
C24 C 0.5550(3) 0.5658(3) 0.1842(2) 0.0621(10) Uani 1 1 d . . . . .
H24A H 0.554425 0.622578 0.218128 0.093 Uiso 1 1 calc R U . . .
H24B H 0.640381 0.560639 0.170661 0.093 Uiso 1 1 calc R U . . .
H24C H 0.480133 0.566491 0.126373 0.093 Uiso 1 1 calc R U . . .
C25 C -0.0675(3) 0.5143(2) 0.18072(18) 0.0444(7) Uani 1 1 d . . . . .
H25A H -0.056150 0.495621 0.244302 0.067 Uiso 1 1 calc R U . . .
H25B H -0.141313 0.479397 0.138528 0.067 Uiso 1 1 calc R U . . .
H25C H -0.088422 0.579670 0.173731 0.067 Uiso 1 1 calc R U . . .
C26 C 0.1203(3) 0.71679(19) -0.06059(18) 0.0378(6) Uani 1 1 d . . . . .
H26 H 0.111178 0.761777 -0.013635 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2642(4) 0.7206(3) -0.0621(3) 0.0717(11) Uani 1 1 d . . . . .
H27A H 0.283330 0.781898 -0.080778 0.108 Uiso 1 1 calc R U . . .
H27B H 0.325560 0.707069 -0.000448 0.108 Uiso 1 1 calc R U . . .
H27C H 0.276866 0.675479 -0.106016 0.108 Uiso 1 1 calc R U . . .
C28 C 0.0184(4) 0.7425(2) -0.1528(2) 0.0601(9) Uani 1 1 d . . . . .
H28A H 0.040322 0.803153 -0.171478 0.090 Uiso 1 1 calc R U . . .
H28B H 0.021702 0.697446 -0.199521 0.090 Uiso 1 1 calc R U . . .
H28C H -0.072206 0.743587 -0.146815 0.090 Uiso 1 1 calc R U . . .
C29 C 0.2191(3) 0.3395(2) -0.1266(2) 0.0473(7) Uani 1 1 d . . . . .
C30 C 0.1864(5) 0.2973(3) -0.0454(3) 0.0796(13) Uani 1 1 d . . . . .
H30A H 0.221413 0.234675 -0.035797 0.119 Uiso 1 1 calc R U . . .
H30B H 0.228070 0.333595 0.010124 0.119 Uiso 1 1 calc R U . . .
H30C H 0.088478 0.296224 -0.057998 0.119 Uiso 1 1 calc R U . . .
C31 C 0.3671(4) 0.3408(4) -0.1158(4) 0.104(2) Uani 1 1 d . . . . .
H31A H 0.402308 0.278214 -0.107328 0.156 Uiso 1 1 calc R U . . .
H31B H 0.380888 0.367276 -0.171103 0.156 Uiso 1 1 calc R U . . .
H31C H 0.414710 0.377730 -0.061952 0.156 Uiso 1 1 calc R U . . .
C32 C 0.1383(4) 0.2928(3) -0.2153(3) 0.0661(10) Uani 1 1 d . . . . .
H32A H 0.166443 0.228767 -0.214010 0.099 Uiso 1 1 calc R U . . .
H32B H 0.042189 0.295476 -0.221231 0.099 Uiso 1 1 calc R U . . .
H32C H 0.153909 0.323860 -0.267808 0.099 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 C1 1.229(3) . ?
O2 C3 1.230(3) . ?
O3 C4 1.233(3) . ?
O4 C5 1.215(3) . ?
O5 C5 1.338(3) . ?
O5 C13 1.476(4) . ?
O6 C17 1.229(3) . ?
O7 C19 1.223(3) . ?
O8 C20 1.233(3) . ?
O9 C21 1.216(3) . ?
O10 C21 1.333(3) . ?
O10 C29 1.454(4) . ?
N1 C1 1.323(4) . ?
N2 C3 1.354(3) . ?
N2 C2 1.453(3) . ?
N3 C3 1.367(3) . ?
N3 N4 1.389(3) . ?
N3 C9 1.443(4) . ?
N4 C4 1.362(3) . ?
N5 C4 1.375(3) . ?
N5 N6 1.389(3) . ?
N5 C10 1.472(4) . ?
N6 C5 1.352(3) . ?
N7 C17 1.325(4) . ?
N8 C19 1.356(3) . ?
N8 C18 1.458(3) . ?
N9 C19 1.368(3) . ?
N9 N10 1.392(3) . ?
N9 C25 1.446(3) . ?
N10 C20 1.367(3) . ?
N11 C20 1.370(3) . ?
N11 N12 1.386(3) . ?
N11 C26 1.472(3) . ?
N12 C21 1.359(3) . ?
C1 C2 1.530(4) . ?
C2 C6 1.534(4) . ?
C6 C8 1.524(5) . ?
C6 C7 1.527(4) . ?
C10 C11 1.507(4) . ?
C10 C12 1.515(4) . ?
C13 C15 1.505(5) . ?
C13 C14 1.520(5) . ?
C13 C16 1.525(5) . ?
C17 C18 1.521(4) . ?
C18 C22 1.540(4) . ?
C22 C23 1.506(5) . ?
C22 C24 1.520(5) . ?
C26 C27 1.511(5) . ?
C26 C28 1.524(4) . ?
C29 C31 1.504(5) . ?
C29 C32 1.517(5) . ?
C29 C30 1.518(5) . ?

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
C5 O5 C13 121.0(2) . . ?
C21 O10 C29 122.7(2) . . ?
C3 N2 C2 119.89(19) . . ?
C3 N3 N4 118.2(2) . . ?
C3 N3 C9 120.9(2) . . ?
N4 N3 C9 117.2(2) . . ?
C4 N4 N3 119.0(2) . . ?
C4 N5 N6 118.2(2) . . ?
C4 N5 C10 120.5(2) . . ?
N6 N5 C10 117.6(2) . . ?
C5 N6 N5 120.18(19) . . ?
C19 N8 C18 117.83(18) . . ?
C19 N9 N10 118.79(19) . . ?
C19 N9 C25 121.1(2) . . ?
N10 N9 C25 117.46(19) . . ?
C20 N10 N9 119.17(19) . . ?
C20 N11 N12 118.5(2) . . ?
C20 N11 C26 121.1(2) . . ?
N12 N11 C26 118.24(19) . . ?
C21 N12 N11 120.89(19) . . ?
O1 C1 N1 121.8(2) . . ?
O1 C1 C2 120.5(2) . . ?
N1 C1 C2 117.64(19) . . ?
N2 C2 C1 112.1(2) . . ?
N2 C2 C6 108.54(19) . . ?
C1 C2 C6 113.8(2) . . ?
O2 C3 N2 122.7(2) . . ?
O2 C3 N3 120.7(2) . . ?
N2 C3 N3 116.6(2) . . ?
O3 C4 N4 122.0(2) . . ?
O3 C4 N5 122.8(2) . . ?
N4 C4 N5 115.2(2) . . ?
O4 C5 O5 126.6(3) . . ?
O4 C5 N6 125.0(2) . . ?
O5 C5 N6 108.5(2) . . ?
C8 C6 C7 110.1(3) . . ?
C8 C6 C2 109.4(3) . . ?
C7 C6 C2 112.9(2) . . ?
N5 C10 C11 112.2(3) . . ?
N5 C10 C12 109.8(2) . . ?
C11 C10 C12 112.3(3) . . ?
O5 C13 C15 109.0(3) . . ?
O5 C13 C14 101.7(3) . . ?
C15 C13 C14 110.9(3) . . ?
O5 C13 C16 110.6(3) . . ?
C15 C13 C16 112.0(3) . . ?
C14 C13 C16 112.2(3) . . ?
O6 C17 N7 122.1(2) . . ?
O6 C17 C18 119.1(2) . . ?
N7 C17 C18 118.7(2) . . ?
N8 C18 C17 113.0(2) . . ?
N8 C18 C22 112.5(2) . . ?
C17 C18 C22 109.0(2) . . ?
O7 C19 N8 122.8(2) . . ?
O7 C19 N9 120.0(2) . . ?
N8 C19 N9 117.18(19) . . ?
O8 C20 N10 122.9(2) . . ?
O8 C20 N11 122.4(2) . . ?
N10 C20 N11 114.6(2) . . ?
O9 C21 O10 126.8(3) . . ?
O9 C21 N12 125.4(2) . . ?
O10 C21 N12 107.8(2) . . ?
C23 C22 C24 113.1(3) . . ?
C23 C22 C18 111.5(3) . . ?
C24 C22 C18 112.9(3) . . ?
N11 C26 C27 111.3(3) . . ?
N11 C26 C28 109.3(2) . . ?
C27 C26 C28 112.8(3) . . ?
O10 C29 C31 109.8(3) . . ?
O10 C29 C32 102.7(3) . . ?
C31 C29 C32 111.7(3) . . ?
O10 C29 C30 108.3(3) . . ?
C31 C29 C30 113.7(4) . . ?
C32 C29 C30 110.0(3) . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol / diethyl ether'
