# 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 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. 
# 
#######################################################################

data_A
_database_code_depnum_ccdc_archive 'CCDC 1569071'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_publ_requested_journal_name     'New Journal of Chemistry'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 N24 O24, 20(H2 O)'
_chemical_formula_sum            'C36 H76 N24 O44'
_chemical_formula_weight         1549.21

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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3453(13)
_cell_length_b                   12.5873(15)
_cell_length_c                   13.3419(16)
_cell_angle_alpha                61.922(4)
_cell_angle_beta                 83.098(4)
_cell_angle_gamma                69.125(4)
_cell_volume                     1568.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9605
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223(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 Smart Apex2 CCD Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34025
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5505
_reflns_number_gt                4489
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.2000P)²+0.0000P] 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         5505
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_ref         0.3280
_refine_ls_wR_factor_gt          0.3087
_refine_ls_goodness_of_fit_ref   1.479
_refine_ls_restrained_S_all      1.479
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.5376(3) 0.1013(4) 1.0184(3) 0.0895(12) Uani 1 1 d . . .
O2W O 1.3978(4) -0.0761(5) 0.5784(4) 0.0937(13) Uani 1 1 d . . .
O3W O 0.7148(4) 0.7401(5) 0.4173(8) 0.162(3) Uani 1 1 d . . .
O4W O 1.5231(6) -0.7013(11) 0.9700(6) 0.091(3) Uani 0.50 1 d P A 1
O13W O 1.4811(9) -0.6369(10) 0.9993(10) 0.101(3) Uani 0.50 1 d P B 2
O5W O 0.4167(6) 0.0114(6) 0.7047(7) 0.0728(19) Uani 0.50 1 d P C 1
O10W O 0.3119(7) 0.0155(9) 0.6569(7) 0.047(2) Uani 0.30 1 d P D 2
O14W O 0.4338(14) -0.034(2) 0.807(2) 0.079(6) Uani 0.20 1 d P E 3
O6W O 1.2871(7) -0.8321(8) 0.8828(6) 0.158(3) Uani 1 1 d . . .
O7W O 1.3526(5) -0.5054(7) 1.1242(5) 0.168(3) Uani 1 1 d . . .
O8W O 0.7112(9) 0.6223(9) 0.6356(11) 0.234(5) Uani 1 1 d . . .
O9W O 1.1881(9) 0.0736(8) 0.5093(7) 0.194(4) Uani 1 1 d . . .
O11W O 0.5392(14) 0.0177(11) 0.5839(9) 0.132(4) Uani 0.50 1 d P F 1
O12W O 1.568(3) -0.105(2) 0.5920(12) 0.175(11) Uani 0.30 1 d P G 2
O15W O 1.6108(17) -0.234(2) 0.6649(17) 0.092(7) Uani 0.20 1 d P H 3
C1 C 0.9846(3) -0.3602(3) 0.7683(3) 0.0418(8) Uani 1 1 d . . .
C2 C 1.2000(3) -0.4506(3) 0.8238(3) 0.0393(8) Uani 1 1 d . . .
C3 C 1.1258(3) -0.3767(3) 0.8929(3) 0.0382(8) Uani 1 1 d . . .
C4 C 1.2765(3) -0.2861(3) 0.7872(3) 0.0385(8) Uani 1 1 d . . .
C5 C 0.8897(3) -0.2722(3) 0.9018(3) 0.0411(8) Uani 1 1 d . . .
H5A H 0.8161 -0.2871 0.8867 0.049 Uiso 1 1 calc R . .
H5B H 0.9086 -0.3182 0.9843 0.049 Uiso 1 1 calc R . .
C6 C 1.1579(3) -0.1982(3) 0.9149(3) 0.0419(8) Uani 1 1 d . . .
H6A H 1.2300 -0.1694 0.9058 0.050 Uiso 1 1 calc R . .
H6B H 1.1502 -0.2474 0.9966 0.050 Uiso 1 1 calc R . .
C7 C 0.7528(3) -0.0460(3) 0.7950(3) 0.0381(8) Uani 1 1 d . . .
C8 C 0.9203(3) -0.0843(3) 0.9102(3) 0.0383(8) Uani 1 1 d . . .
C9 C 0.8385(3) 0.0623(3) 0.8520(3) 0.0386(8) Uani 1 1 d . . .
C10 C 1.0485(3) 0.0337(4) 0.8000(3) 0.0415(8) Uani 1 1 d . . .
C11 C 0.6383(3) 0.1870(3) 0.7202(3) 0.0410(8) Uani 1 1 d . . .
H11A H 0.6084 0.2357 0.7634 0.049 Uiso 1 1 calc R . .
H11B H 0.5680 0.1649 0.7092 0.049 Uiso 1 1 calc R . .
C12 C 0.9058(3) 0.2577(3) 0.7330(3) 0.0424(8) Uani 1 1 d . . .
H12A H 0.8491 0.2923 0.7801 0.051 Uiso 1 1 calc R . .
H12B H 0.9860 0.2706 0.7332 0.051 Uiso 1 1 calc R . .
C13 C 0.6340(3) 0.2774(4) 0.5118(3) 0.0411(8) Uani 1 1 d . . .
C14 C 0.7177(3) 0.3705(3) 0.5887(3) 0.0372(8) Uani 1 1 d . . .
C15 C 0.7100(3) 0.4474(3) 0.4543(3) 0.0382(8) Uani 1 1 d . . .
C16 C 0.9208(3) 0.3684(3) 0.5239(3) 0.0393(8) Uani 1 1 d . . .
C17 C 0.6166(3) 0.4219(4) 0.3062(3) 0.0418(8) Uani 1 1 d . . .
H17A H 0.5819 0.5158 0.2695 0.050 Uiso 1 1 calc R . .
H17B H 0.5478 0.3909 0.3090 0.050 Uiso 1 1 calc R . .
C18 C 0.8818(3) 0.4986(4) 0.3153(3) 0.0424(8) Uani 1 1 d . . .
H18A H 0.9617 0.5090 0.3217 0.051 Uiso 1 1 calc R . .
H18B H 0.8191 0.5843 0.2745 0.051 Uiso 1 1 calc R . .
N1 N 1.1006(2) -0.4312(3) 0.7511(3) 0.0405(7) Uani 1 1 d . . .
N2 N 0.9971(2) -0.3247(3) 0.8472(2) 0.0398(7) Uani 1 1 d . . .
N3 N 1.2868(3) -0.3822(3) 0.7629(2) 0.0411(7) Uani 1 1 d . . .
N4 N 1.1841(3) -0.2815(3) 0.8636(2) 0.0392(7) Uani 1 1 d . . .
N5 N 0.8581(3) -0.1373(3) 0.8639(2) 0.0409(7) Uani 1 1 d . . .
N6 N 0.7396(3) 0.0703(3) 0.7864(2) 0.0407(7) Uani 1 1 d . . .
N7 N 1.0441(3) -0.0862(3) 0.8683(2) 0.0398(7) Uani 1 1 d . . .
N8 N 0.9290(2) 0.1217(3) 0.7841(2) 0.0397(7) Uani 1 1 d . . .
N9 N 0.6736(3) 0.2681(3) 0.6095(2) 0.0393(7) Uani 1 1 d . . .
N10 N 0.6611(3) 0.3761(3) 0.4211(2) 0.0398(7) Uani 1 1 d . . .
N11 N 0.8512(2) 0.3291(3) 0.6182(2) 0.0420(7) Uani 1 1 d . . .
N12 N 0.8409(2) 0.4357(3) 0.4285(2) 0.0393(7) Uani 1 1 d . . .
O1 O 0.8848(2) -0.3338(3) 0.7212(3) 0.0559(8) Uani 1 1 d . . .
O2 O 0.6816(2) -0.0663(3) 0.7501(2) 0.0515(7) Uani 1 1 d . . .
O3 O 0.5836(3) 0.2089(3) 0.5072(2) 0.0533(7) Uani 1 1 d . . .
O4 O 1.3411(3) -0.2172(3) 0.7500(2) 0.0540(7) Uani 1 1 d . . .
O5 O 1.1423(2) 0.0602(3) 0.7585(2) 0.0532(7) Uani 1 1 d . . .
O6 O 1.0332(2) 0.3490(3) 0.5263(2) 0.0523(7) Uani 1 1 d . . .
O7 O 1.2597(3) -0.5800(3) 0.8871(2) 0.0541(7) Uani 1 1 d . . .
H7 H 1.2971 -0.6110 0.8444 0.081 Uiso 1 1 calc R . .
O8 O 1.1300(3) -0.4529(3) 1.0092(2) 0.0508(7) Uani 1 1 d . . .
H8 H 1.0897 -0.4078 1.0399 0.076 Uiso 1 1 calc R . .
O9 O 0.9305(3) -0.1454(3) 1.0264(2) 0.0528(7) Uani 1 1 d . . .
H9 H 0.9654 -0.1123 1.0492 0.079 Uiso 1 1 calc R . .
O10 O 0.7894(3) 0.1131(3) 0.9251(2) 0.0559(7) Uani 1 1 d . . .
H10 H 0.8479 0.1065 0.9619 0.084 Uiso 1 1 calc R . .
O11 O 0.6437(3) 0.4384(3) 0.6427(3) 0.0551(8) Uani 1 1 d . . .
H11 H 0.5693 0.4687 0.6176 0.083 Uiso 1 1 calc R . .
O12 O 0.6300(2) 0.5730(2) 0.4080(2) 0.0504(7) Uani 1 1 d . . .
H12 H 0.5704 0.5817 0.3711 0.076 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
C1 O1 1.223(4) . ?
C1 N2 1.360(5) . ?
C1 N1 1.366(5) . ?
C2 O7 1.372(4) . ?
C2 N1 1.455(4) . ?
C2 N3 1.456(4) . ?
C2 C3 1.577(5) . ?
C3 O8 1.383(4) . ?
C3 N4 1.445(4) . ?
C3 N2 1.446(4) . ?
C4 O4 1.223(4) . ?
C4 N3 1.357(5) . ?
C4 N4 1.378(4) . ?
C5 N5 1.438(5) . ?
C5 N2 1.455(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 N4 1.435(5) . ?
C6 N7 1.453(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O2 1.218(4) . ?
C7 N6 1.367(5) . ?
C7 N5 1.373(4) . ?
C8 O9 1.366(4) . ?
C8 N7 1.444(4) . ?
C8 N5 1.467(4) . ?
C8 C9 1.573(5) . ?
C9 O10 1.369(5) . ?
C9 N6 1.452(4) . ?
C9 N8 1.456(4) . ?
C10 O5 1.220(4) . ?
C10 N7 1.363(5) . ?
C10 N8 1.375(5) . ?
C11 N6 1.441(5) . ?
C11 N9 1.454(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 N11 1.439(5) . ?
C12 N8 1.444(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 O3 1.217(4) . ?
C13 N10 1.367(5) . ?
C13 N9 1.369(5) . ?
C14 O11 1.369(5) . ?
C14 N9 1.443(4) . ?
C14 N11 1.452(4) . ?
C14 C15 1.582(5) . ?
C15 O12 1.377(4) . ?
C15 N10 1.448(4) . ?
C15 N12 1.454(4) . ?
C16 O6 1.211(4) . ?
C16 N12 1.370(5) . ?
C16 N11 1.381(5) . ?
C17 N10 1.444(4) . ?
C17 N3 1.450(5) 2_756 ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N12 1.445(5) . ?
C18 N1 1.445(5) 2_756 ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
N1 C18 1.445(5) 2_756 ?
N3 C17 1.450(5) 2_756 ?
O7 H7 0.8300 . ?
O8 H8 0.8300 . ?
O9 H9 0.8300 . ?
O10 H10 0.8300 . ?
O11 H11 0.8300 . ?
O12 H12 0.8300 . ?

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
O1 C1 N2 125.2(3) . . ?
O1 C1 N1 125.3(3) . . ?
N2 C1 N1 109.5(3) . . ?
O7 C2 N1 108.0(3) . . ?
O7 C2 N3 113.2(3) . . ?
N1 C2 N3 114.0(3) . . ?
O7 C2 C3 115.8(3) . . ?
N1 C2 C3 102.9(3) . . ?
N3 C2 C3 102.6(3) . . ?
O8 C3 N4 112.3(3) . . ?
O8 C3 N2 109.1(3) . . ?
N4 C3 N2 114.2(3) . . ?
O8 C3 C2 114.8(3) . . ?
N4 C3 C2 103.2(2) . . ?
N2 C3 C2 103.0(3) . . ?
O4 C4 N3 125.7(3) . . ?
O4 C4 N4 125.4(3) . . ?
N3 C4 N4 108.9(3) . . ?
N5 C5 N2 113.6(3) . . ?
N5 C5 H5A 108.9 . . ?
N2 C5 H5A 108.9 . . ?
N5 C5 H5B 108.9 . . ?
N2 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 N7 114.6(3) . . ?
N4 C6 H6A 108.6 . . ?
N7 C6 H6A 108.6 . . ?
N4 C6 H6B 108.6 . . ?
N7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O2 C7 N6 125.7(3) . . ?
O2 C7 N5 125.1(3) . . ?
N6 C7 N5 109.3(3) . . ?
O9 C8 N7 108.7(3) . . ?
O9 C8 N5 112.4(3) . . ?
N7 C8 N5 113.2(3) . . ?
O9 C8 C9 116.4(3) . . ?
N7 C8 C9 103.4(3) . . ?
N5 C8 C9 102.5(2) . . ?
O10 C9 N6 111.6(3) . . ?
O10 C9 N8 108.7(3) . . ?
N6 C9 N8 114.7(3) . . ?
O10 C9 C8 115.3(3) . . ?
N6 C9 C8 103.7(3) . . ?
N8 C9 C8 102.7(3) . . ?
O5 C10 N7 126.3(3) . . ?
O5 C10 N8 124.8(3) . . ?
N7 C10 N8 109.0(3) . . ?
N6 C11 N9 114.0(3) . . ?
N6 C11 H11A 108.8 . . ?
N9 C11 H11A 108.8 . . ?
N6 C11 H11B 108.8 . . ?
N9 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N11 C12 N8 114.5(3) . . ?
N11 C12 H12A 108.6 . . ?
N8 C12 H12A 108.6 . . ?
N11 C12 H12B 108.6 . . ?
N8 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
O3 C13 N10 126.3(3) . . ?
O3 C13 N9 125.5(3) . . ?
N10 C13 N9 108.2(3) . . ?
O11 C14 N9 109.0(3) . . ?
O11 C14 N11 111.9(3) . . ?
N9 C14 N11 114.3(3) . . ?
O11 C14 C15 115.3(3) . . ?
N9 C14 C15 103.0(3) . . ?
N11 C14 C15 103.0(2) . . ?
O12 C15 N10 108.8(3) . . ?
O12 C15 N12 112.6(3) . . ?
N10 C15 N12 114.3(3) . . ?
O12 C15 C14 115.6(3) . . ?
N10 C15 C14 102.4(3) . . ?
N12 C15 C14 102.9(2) . . ?
O6 C16 N12 126.2(3) . . ?
O6 C16 N11 125.2(3) . . ?
N12 C16 N11 108.5(3) . . ?
N10 C17 N3 114.0(3) . 2_756 ?
N10 C17 H17A 108.8 . . ?
N3 C17 H17A 108.8 2_756 . ?
N10 C17 H17B 108.8 . . ?
N3 C17 H17B 108.8 2_756 . ?
H17A C17 H17B 107.7 . . ?
N12 C18 N1 114.4(3) . 2_756 ?
N12 C18 H18A 108.7 . . ?
N1 C18 H18A 108.7 2_756 . ?
N12 C18 H18B 108.7 . . ?
N1 C18 H18B 108.7 2_756 . ?
H18A C18 H18B 107.6 . . ?
C1 N1 C18 123.2(3) . 2_756 ?
C1 N1 C2 112.1(3) . . ?
C18 N1 C2 123.7(3) 2_756 . ?
C1 N2 C3 112.6(3) . . ?
C1 N2 C5 122.6(3) . . ?
C3 N2 C5 122.6(3) . . ?
C4 N3 C17 123.4(3) . 2_756 ?
C4 N3 C2 112.9(3) . . ?
C17 N3 C2 123.4(3) 2_756 . ?
C4 N4 C6 122.9(3) . . ?
C4 N4 C3 112.5(3) . . ?
C6 N4 C3 124.5(3) . . ?
C7 N5 C5 123.1(3) . . ?
C7 N5 C8 112.2(3) . . ?
C5 N5 C8 123.8(3) . . ?
C7 N6 C11 123.5(3) . . ?
C7 N6 C9 112.3(3) . . ?
C11 N6 C9 124.1(3) . . ?
C10 N7 C8 112.5(3) . . ?
C10 N7 C6 122.1(3) . . ?
C8 N7 C6 123.7(3) . . ?
C10 N8 C12 122.2(3) . . ?
C10 N8 C9 112.1(3) . . ?
C12 N8 C9 123.4(3) . . ?
C13 N9 C14 112.9(3) . . ?
C13 N9 C11 121.1(3) . . ?
C14 N9 C11 123.6(3) . . ?
C13 N10 C17 122.0(3) . . ?
C13 N10 C15 113.2(3) . . ?
C17 N10 C15 123.2(3) . . ?
C16 N11 C12 123.1(3) . . ?
C16 N11 C14 112.6(3) . . ?
C12 N11 C14 124.2(3) . . ?
C16 N12 C18 122.8(3) . . ?
C16 N12 C15 112.9(3) . . ?
C18 N12 C15 124.0(3) . . ?
C2 O7 H7 109.5 . . ?
C3 O8 H8 109.5 . . ?
C8 O9 H9 109.5 . . ?
C9 O10 H10 109.5 . . ?
C14 O11 H11 109.5 . . ?
C15 O12 H12 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.138
####################################################################### 
# 
# 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_B
_database_code_depnum_ccdc_archive 'CCDC 1569072'
_audit_update_record             
;
2017-11-15 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_publ_requested_journal_name     'New Journal of Chemistry'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 N24 O24, 22(H2 O)'
_chemical_formula_sum            'C36 H80 N24 O46'
_chemical_formula_weight         1585.24

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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   15.359(12)
_cell_length_b                   21.896(12)
_cell_length_c                   18.644(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.105(12)
_cell_angle_gamma                90.00
_cell_volume                     6172(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3328
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      223(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 Smart Apex2 CCD Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32217
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5494
_reflns_number_gt                3435
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.2000P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5494
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.1295
_refine_ls_wR_factor_ref         0.4026
_refine_ls_wR_factor_gt          0.3802
_refine_ls_goodness_of_fit_ref   1.478
_refine_ls_restrained_S_all      1.478
_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
O1W O 0.31587(19) 0.3105(2) 0.03150(15) 0.0415(10) Uani 1 1 d . . 1
O10W O 0.3137(19) 0.3642(14) -0.0406(14) 0.447(19) Uani 1 1 d . A 2
O2W O 0.9897(3) 0.2835(4) 0.1722(4) 0.120(3) Uani 1 1 d . . .
O3W O 0.7015(6) -0.0495(6) 0.0181(5) 0.179(5) Uani 1 1 d . . .
O4W O 0.5202(7) 0.5596(4) 0.0772(5) 0.163(4) Uani 1 1 d . . .
O5W O 0.6399(8) 0.4861(5) 0.0126(5) 0.203(6) Uani 1 1 d . . .
O6W O 0.5556(11) -0.1224(5) 0.0827(5) 0.209(6) Uani 1 1 d . . .
O7W O 0.764(2) 0.2634(8) 0.4331(7) 0.349(16) Uani 1 1 d . . .
O8W O 0.9908(5) 0.1465(8) 0.1742(8) 0.241(7) Uani 1 1 d . . .
O11W O 0.8933(17) 0.225(2) 0.4460(12) 0.47(2) Uani 1 1 d . . .
O12W O 0.605(2) 0.2126(14) 0.3825(13) 0.399(19) Uani 1 1 d . . .
C1 C 0.5201(4) 0.3708(3) 0.1093(3) 0.0547(15) Uani 1 1 d . . .
C2 C 0.5951(4) 0.4313(3) 0.2014(4) 0.0582(16) Uani 1 1 d . . .
C3 C 0.6631(4) 0.3943(3) 0.1670(3) 0.0539(15) Uani 1 1 d . . .
C4 C 0.6789(4) 0.3716(3) 0.2887(4) 0.0555(16) Uani 1 1 d . . .
C5 C 0.6386(4) 0.3199(3) 0.0597(3) 0.0608(17) Uani 1 1 d . . .
H5A H 0.6880 0.3409 0.0436 0.073 Uiso 1 1 calc R . .
H5B H 0.5914 0.3152 0.0173 0.073 Uiso 1 1 calc R . .
C6 C 0.7890(4) 0.3261(3) 0.2252(4) 0.0568(16) Uani 1 1 d . . .
H6A H 0.8238 0.3480 0.1941 0.068 Uiso 1 1 calc R . .
H6B H 0.8239 0.3248 0.2746 0.068 Uiso 1 1 calc R . .
C7 C 0.6241(4) 0.2104(3) 0.0613(3) 0.0563(16) Uani 1 1 d . . .
C8 C 0.7573(4) 0.2476(3) 0.1229(3) 0.0547(16) Uani 1 1 d . . .
C9 C 0.7601(4) 0.1762(3) 0.1245(3) 0.0528(15) Uani 1 1 d . . .
C10 C 0.7817(4) 0.2157(3) 0.2423(3) 0.0503(15) Uani 1 1 d . . .
C11 C 0.6533(5) 0.0980(3) 0.0601(3) 0.0639(18) Uani 1 1 d . . .
H11A H 0.7076 0.0781 0.0511 0.077 Uiso 1 1 calc R . .
H11B H 0.6118 0.0994 0.0138 0.077 Uiso 1 1 calc R . .
C12 C 0.7863(4) 0.1035(3) 0.2307(4) 0.0570(16) Uani 1 1 d . . .
H12A H 0.8185 0.1068 0.2809 0.068 Uiso 1 1 calc R . .
H12B H 0.8241 0.0811 0.2025 0.068 Uiso 1 1 calc R . .
C13 C 0.5276(4) 0.0494(3) 0.1049(3) 0.0545(16) Uani 1 1 d . . .
C14 C 0.6681(4) 0.0313(3) 0.1704(3) 0.0557(16) Uani 1 1 d . . .
C15 C 0.5962(4) -0.0064(3) 0.2044(3) 0.0531(15) Uani 1 1 d . . .
C16 C 0.6743(4) 0.0566(3) 0.2924(3) 0.0526(15) Uani 1 1 d . . .
C17 C 0.5732(4) 0.4386(3) 0.3318(4) 0.0615(17) Uani 1 1 d . . .
H17A H 0.5661 0.4823 0.3206 0.074 Uiso 1 1 calc R . .
H17B H 0.6146 0.4347 0.3780 0.074 Uiso 1 1 calc R . .
C18 C 0.5694(4) -0.0128(3) 0.3339(3) 0.0553(15) Uani 1 1 d . . .
H18A H 0.5625 -0.0566 0.3236 0.066 Uiso 1 1 calc R . .
H18B H 0.6098 -0.0081 0.3805 0.066 Uiso 1 1 calc R . .
N1 N 0.5116(3) 0.4138(2) 0.1591(3) 0.0591(14) Uani 1 1 d . . .
N2 N 0.6067(3) 0.3568(3) 0.1131(3) 0.0599(14) Uani 1 1 d . . .
N3 N 0.6105(3) 0.4096(2) 0.2756(3) 0.0554(13) Uani 1 1 d . . .
N4 N 0.7087(3) 0.3594(2) 0.2270(3) 0.0561(13) Uani 1 1 d . . .
N5 N 0.6677(3) 0.2598(3) 0.0871(3) 0.0593(14) Uani 1 1 d . . .
N6 N 0.6739(3) 0.1594(3) 0.0848(3) 0.0604(14) Uani 1 1 d . . .
N7 N 0.7742(3) 0.2647(3) 0.1987(3) 0.0559(13) Uani 1 1 d . . .
N8 N 0.7714(3) 0.1639(2) 0.2009(3) 0.0542(13) Uani 1 1 d . . .
N9 N 0.6151(3) 0.0614(2) 0.1116(3) 0.0552(13) Uani 1 1 d . . .
N10 N 0.5141(3) 0.0120(2) 0.1593(3) 0.0550(13) Uani 1 1 d . . .
N11 N 0.7064(3) 0.0685(2) 0.2310(3) 0.0563(13) Uani 1 1 d . . .
N12 N 0.6078(3) 0.0158(2) 0.2775(3) 0.0561(13) Uani 1 1 d . . .
O1 O 0.4595(3) 0.3473(2) 0.0669(3) 0.0723(14) Uani 1 1 d . . .
O2 O 0.5499(3) 0.2069(2) 0.0257(3) 0.0736(14) Uani 1 1 d . . .
O3 O 0.4694(3) 0.0685(2) 0.0568(3) 0.0732(14) Uani 1 1 d . . .
O4 O 0.7106(3) 0.3491(2) 0.3483(3) 0.0714(13) Uani 1 1 d . . .
O5 O 0.7980(4) 0.2159(2) 0.3085(3) 0.0708(14) Uani 1 1 d . . .
O6 O 0.7003(3) 0.0785(2) 0.3515(3) 0.0726(14) Uani 1 1 d . . .
O7 O 0.6068(4) 0.4934(2) 0.2022(3) 0.0804(15) Uani 1 1 d . . .
H7 H 0.5981 0.5065 0.1598 0.121 Uiso 1 1 calc R . .
O8 O 0.7230(3) 0.4278(2) 0.1387(3) 0.0746(14) Uani 1 1 d . . .
H8 H 0.6972 0.4480 0.1036 0.112 Uiso 1 1 calc R . .
O9 O 0.8140(3) 0.2745(2) 0.0833(3) 0.0672(13) Uani 1 1 d . . .
H9 H 0.8656 0.2646 0.1004 0.101 Uiso 1 1 calc R . .
O10 O 0.8223(4) 0.1490(3) 0.0942(3) 0.0926(17) Uani 1 1 d . . .
H10 H 0.8719 0.1585 0.1168 0.139 Uiso 1 1 calc R . .
O11 O 0.7335(3) -0.0036(2) 0.1503(3) 0.0752(14) Uani 1 1 d . . .
H11 H 0.7112 -0.0299 0.1206 0.113 Uiso 1 1 calc R . .
O12 O 0.6096(3) -0.0672(2) 0.2048(3) 0.0774(14) Uani 1 1 d . . .
H12 H 0.5628 -0.0848 0.1874 0.116 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
O1W O7W 1.81(3) 2_655 ?
O7W O1W 1.81(3) 2_655 ?
C1 O1 1.224(7) . ?
C1 N1 1.344(8) . ?
C1 N2 1.356(8) . ?
C2 O7 1.372(8) . ?
C2 N1 1.436(8) . ?
C2 N3 1.443(8) . ?
C2 C3 1.547(9) . ?
C3 O8 1.353(7) . ?
C3 N4 1.432(8) . ?
C3 N2 1.460(8) . ?
C4 O4 1.236(8) . ?
C4 N3 1.328(8) . ?
C4 N4 1.338(8) . ?
C5 N2 1.432(8) . ?
C5 N5 1.453(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 N7 1.436(9) . ?
C6 N4 1.438(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O2 1.217(8) . ?
C7 N5 1.317(8) . ?
C7 N6 1.381(8) . ?
C8 O9 1.371(7) . ?
C8 N7 1.441(8) . ?
C8 N5 1.446(8) . ?
C8 C9 1.562(10) . ?
C9 O10 1.334(8) . ?
C9 N8 1.430(8) . ?
C9 N6 1.447(8) . ?
C10 O5 1.216(7) . ?
C10 N7 1.340(8) . ?
C10 N8 1.364(8) . ?
C11 N6 1.439(9) . ?
C11 N9 1.451(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 N8 1.438(8) . ?
C12 N11 1.448(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 O3 1.223(7) . ?
C13 N10 1.348(8) . ?
C13 N9 1.353(8) . ?
C14 O11 1.366(7) . ?
C14 N9 1.410(8) . ?
C14 N11 1.434(8) . ?
C14 C15 1.595(9) . ?
C15 O12 1.347(8) . ?
C15 N12 1.430(8) . ?
C15 N10 1.444(8) . ?
C16 O6 1.205(7) . ?
C16 N11 1.348(8) . ?
C16 N12 1.348(8) . ?
C17 N3 1.429(8) . ?
C17 N1 1.448(8) 2_655 ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 N10 1.418(8) 2_655 ?
C18 N12 1.436(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
N1 C17 1.448(8) 2_655 ?
N10 C18 1.418(8) 2_655 ?
O7 H7 0.8300 . ?
O8 H8 0.8300 . ?
O9 H9 0.8300 . ?
O10 H10 0.8300 . ?
O11 H11 0.8300 . ?
O12 H12 0.8300 . ?

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
O1 C1 N1 125.9(6) . . ?
O1 C1 N2 124.4(6) . . ?
N1 C1 N2 109.7(5) . . ?
O7 C2 N1 111.9(5) . . ?
O7 C2 N3 108.5(5) . . ?
N1 C2 N3 114.7(5) . . ?
O7 C2 C3 115.3(5) . . ?
N1 C2 C3 103.6(5) . . ?
N3 C2 C3 102.5(5) . . ?
O8 C3 N4 108.7(5) . . ?
O8 C3 N2 113.5(5) . . ?
N4 C3 N2 112.8(5) . . ?
O8 C3 C2 115.6(5) . . ?
N4 C3 C2 103.2(5) . . ?
N2 C3 C2 102.6(4) . . ?
O4 C4 N3 126.1(6) . . ?
O4 C4 N4 123.7(6) . . ?
N3 C4 N4 110.2(6) . . ?
N2 C5 N5 112.9(5) . . ?
N2 C5 H5A 109.0 . . ?
N5 C5 H5A 109.0 . . ?
N2 C5 H5B 109.0 . . ?
N5 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
N7 C6 N4 113.5(5) . . ?
N7 C6 H6A 108.9 . . ?
N4 C6 H6A 108.9 . . ?
N7 C6 H6B 108.9 . . ?
N4 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O2 C7 N5 128.3(6) . . ?
O2 C7 N6 122.3(6) . . ?
N5 C7 N6 109.3(5) . . ?
O9 C8 N7 113.2(5) . . ?
O9 C8 N5 108.3(5) . . ?
N7 C8 N5 113.5(5) . . ?
O9 C8 C9 115.1(5) . . ?
N7 C8 C9 104.1(5) . . ?
N5 C8 C9 102.4(5) . . ?
O10 C9 N8 111.5(5) . . ?
O10 C9 N6 109.2(5) . . ?
N8 C9 N6 113.8(5) . . ?
O10 C9 C8 117.2(5) . . ?
N8 C9 C8 101.9(5) . . ?
N6 C9 C8 103.0(5) . . ?
O5 C10 N7 126.3(6) . . ?
O5 C10 N8 124.1(6) . . ?
N7 C10 N8 109.6(5) . . ?
N6 C11 N9 113.4(5) . . ?
N6 C11 H11A 108.9 . . ?
N9 C11 H11A 108.9 . . ?
N6 C11 H11B 108.9 . . ?
N9 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N8 C12 N11 114.2(5) . . ?
N8 C12 H12A 108.7 . . ?
N11 C12 H12A 108.7 . . ?
N8 C12 H12B 108.7 . . ?
N11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
O3 C13 N10 124.8(6) . . ?
O3 C13 N9 125.9(6) . . ?
N10 C13 N9 109.2(5) . . ?
O11 C14 N9 113.6(5) . . ?
O11 C14 N11 108.3(5) . . ?
N9 C14 N11 116.6(5) . . ?
O11 C14 C15 114.4(5) . . ?
N9 C14 C15 101.8(4) . . ?
N11 C14 C15 101.5(5) . . ?
O12 C15 N12 109.7(5) . . ?
O12 C15 N10 113.4(5) . . ?
N12 C15 N10 114.2(5) . . ?
O12 C15 C14 113.4(5) . . ?
N12 C15 C14 102.9(5) . . ?
N10 C15 C14 102.6(5) . . ?
O6 C16 N11 125.9(6) . . ?
O6 C16 N12 124.7(6) . . ?
N11 C16 N12 109.3(5) . . ?
N3 C17 N1 113.7(5) . 2_655 ?
N3 C17 H17A 108.8 . . ?
N1 C17 H17A 108.8 2_655 . ?
N3 C17 H17B 108.8 . . ?
N1 C17 H17B 108.8 2_655 . ?
H17A C17 H17B 107.7 . . ?
N10 C18 N12 113.1(5) 2_655 . ?
N10 C18 H18A 109.0 2_655 . ?
N12 C18 H18A 109.0 . . ?
N10 C18 H18B 109.0 2_655 . ?
N12 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C1 N1 C2 112.4(5) . . ?
C1 N1 C17 122.8(5) . 2_655 ?
C2 N1 C17 124.8(5) . 2_655 ?
C1 N2 C5 123.0(5) . . ?
C1 N2 C3 111.5(5) . . ?
C5 N2 C3 124.2(5) . . ?
C4 N3 C17 123.4(5) . . ?
C4 N3 C2 111.9(5) . . ?
C17 N3 C2 122.5(5) . . ?
C4 N4 C3 111.8(5) . . ?
C4 N4 C6 123.0(5) . . ?
C3 N4 C6 123.9(5) . . ?
C7 N5 C8 113.5(6) . . ?
C7 N5 C5 120.7(5) . . ?
C8 N5 C5 122.7(5) . . ?
C7 N6 C11 125.3(5) . . ?
C7 N6 C9 111.2(5) . . ?
C11 N6 C9 122.1(6) . . ?
C10 N7 C6 123.4(5) . . ?
C10 N7 C8 111.5(5) . . ?
C6 N7 C8 124.9(5) . . ?
C10 N8 C9 112.8(5) . . ?
C10 N8 C12 123.4(5) . . ?
C9 N8 C12 122.9(5) . . ?
C13 N9 C14 114.2(5) . . ?
C13 N9 C11 123.8(5) . . ?
C14 N9 C11 121.8(5) . . ?
C13 N10 C18 124.0(5) . 2_655 ?
C13 N10 C15 112.0(5) . . ?
C18 N10 C15 123.5(5) 2_655 . ?
C16 N11 C14 113.4(5) . . ?
C16 N11 C12 122.9(5) . . ?
C14 N11 C12 121.9(5) . . ?
C16 N12 C15 112.6(5) . . ?
C16 N12 C18 122.1(5) . . ?
C15 N12 C18 123.5(5) . . ?
C2 O7 H7 109.5 . . ?
C3 O8 H8 109.5 . . ?
C8 O9 H9 109.5 . . ?
C9 O10 H10 109.5 . . ?
C14 O11 H11 109.5 . . ?
C15 O12 H12 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.145
