# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

 
data_1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 '2(C7 H4 N8 O6), 5(H2 O)'
_chemical_formula_sum 
 'C14 H18 N16 O17' 
_chemical_formula_weight          682.44 
 
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   'P2(1)/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                    18.6978(11) 
_cell_length_b                    12.23850(13) 
_cell_length_c                    13.6407(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  110.702(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2919.9(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     291(2) 
_cell_measurement_reflns_used     4755
_cell_measurement_theta_min       2.12 
_cell_measurement_theta_max       24.85 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.26 
_exptl_crystal_size_mid           0.22 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.552 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1400 
_exptl_absorpt_coefficient_mu     0.142 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.9640 
_exptl_absorpt_correction_T_max   0.9721 
_exptl_absorpt_process_details    'SADABS; Bruker, 2000'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       291(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type           'MoK\a'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  'graphite'
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             50003 
_diffrn_reflns_av_R_equivalents   0.0587 
_diffrn_reflns_av_sigmaI/netI     0.0329 
_diffrn_reflns_limit_h_min        -23 
_diffrn_reflns_limit_h_max        21 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.33 
_diffrn_reflns_theta_max          26.00 
_reflns_number_total              5728 
_reflns_number_gt                 4828 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection      'SMART (Bruker, 2000)'
_computing_cell_refinement      'SMART'
_computing_data_reduction       'SAINT (Bruker, 2000)'
_computing_structure_solution   'SHELXTL (Bruker, 2000)'
_computing_structure_refinement 'SHELXTL'
_computing_molecular_graphics   'SHELXTL'
_computing_publication_material 'SHELXTL'
 
_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)+(0.07P)²+1.99P] 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          5728 
_refine_ls_number_parameters      424 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0692 
_refine_ls_R_factor_gt            0.0564 
_refine_ls_wR_factor_ref          0.1466 
_refine_ls_wR_factor_gt           0.1416 
_refine_ls_goodness_of_fit_ref    1.076 
_refine_ls_restrained_S_all       1.076 
_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 
C1 C 0.29757(15) 0.3075(2) 0.5120(2) 0.0309(5) Uani 1 1 d . . . 
C2 C 0.35860(16) 0.3531(2) 0.5987(2) 0.0343(6) Uani 1 1 d . . . 
C3 C 0.39701(15) 0.4419(2) 0.5885(2) 0.0345(6) Uani 1 1 d . . . 
H3 H 0.4336 0.4717 0.6478 0.041 Uiso 1 1 calc R . . 
C4 C 0.38378(16) 0.4911(2) 0.4916(2) 0.0360(6) Uani 1 1 d . . . 
C5 C 0.32960(15) 0.4498(2) 0.4081(2) 0.0314(6) Uani 1 1 d . . . 
H5 H 0.3188 0.4843 0.3437 0.038 Uiso 1 1 calc R . . 
C6 C 0.28894(14) 0.3578(2) 0.4135(2) 0.0319(6) Uani 1 1 d . . . 
C7 C 0.17462(15) 0.2153(2) 0.46360(19) 0.0278(5) Uani 1 1 d . . . 
C8 C 0.35835(14) 0.8915(2) 0.3137(2) 0.0306(6) Uani 1 1 d . . . 
C9 C 0.42413(16) 0.8777(2) 0.4073(2) 0.0375(6) Uani 1 1 d . . . 
C10 C 0.42518(15) 0.8994(2) 0.5070(2) 0.0328(6) Uani 1 1 d . . . 
H10 H 0.4691 0.8879 0.5653 0.039 Uiso 1 1 calc R . . 
C11 C 0.36019(14) 0.93810(19) 0.51781(19) 0.0270(5) Uani 1 1 d . . . 
C12 C 0.29562(16) 0.9587(2) 0.4341(2) 0.0357(6) Uani 1 1 d . . . 
H12 H 0.2522 0.9856 0.4441 0.043 Uiso 1 1 calc R . . 
C13 C 0.29511(15) 0.9395(2) 0.3351(2) 0.0315(6) Uani 1 1 d . . . 
C14 C 0.29464(15) 0.8219(2) 0.1379(2) 0.0317(6) Uani 1 1 d . . . 
N1 N 0.37111(13) 0.3104(2) 0.70398(18) 0.0358(5) Uani 1 1 d . . . 
N2 N 0.42978(12) 0.58621(17) 0.48903(17) 0.0315(5) Uani 1 1 d . . . 
N3 N 0.23722(14) 0.3110(2) 0.31859(19) 0.0424(6) Uani 1 1 d . . . 
N4 N 0.25240(12) 0.22616(16) 0.52452(17) 0.0299(5) Uani 1 1 d . . . 
H4 H 0.2726 0.1784 0.5726 0.036 Uiso 1 1 calc R . . 
N5 N 0.13665(12) 0.12253(17) 0.45511(17) 0.0289(5) Uani 1 1 d . . . 
H5A H 0.1541 0.0607 0.4835 0.035 Uiso 1 1 calc R . . 
N6 N 0.06365(13) 0.14644(18) 0.39132(18) 0.0350(5) Uani 1 1 d . . . 
N7 N 0.06014(13) 0.24796(18) 0.36468(18) 0.0343(5) Uani 1 1 d . . . 
N8 N 0.13103(13) 0.29160(18) 0.40471(19) 0.0354(5) Uani 1 1 d . . . 
N9 N 0.49492(12) 0.83637(19) 0.40101(18) 0.0317(5) Uani 1 1 d . . . 
N10 N 0.35862(13) 0.95527(19) 0.62215(18) 0.0347(5) Uani 1 1 d . . . 
N11 N 0.23037(12) 0.98372(17) 0.24838(16) 0.0294(5) Uani 1 1 d . . . 
N12 N 0.35870(13) 0.85574(18) 0.22081(19) 0.0358(5) Uani 1 1 d . . . 
H12A H 0.4020 0.8536 0.2120 0.043 Uiso 1 1 calc R . . 
N13 N 0.29097(13) 0.8206(2) 0.04123(17) 0.0365(5) Uani 1 1 d . . . 
H13 H 0.3252 0.8443 0.0178 0.044 Uiso 1 1 calc R . . 
N14 N 0.22654(14) 0.7770(2) -0.01295(18) 0.0389(6) Uani 1 1 d . . . 
N15 N 0.18636(12) 0.75430(17) 0.04917(16) 0.0289(5) Uani 1 1 d . . . 
N16 N 0.23263(13) 0.7823(2) 0.14727(18) 0.0374(5) Uani 1 1 d . . . 
O1 O 0.34915(11) 0.21894(16) 0.71526(14) 0.0362(4) Uani 1 1 d . . . 
O2 O 0.40764(11) 0.36862(15) 0.77856(14) 0.0334(4) Uani 1 1 d . . . 
O3 O 0.47232(12) 0.62236(16) 0.57046(16) 0.0442(5) Uani 1 1 d . . . 
O4 O 0.41407(11) 0.63044(15) 0.40139(14) 0.0354(4) Uani 1 1 d . . . 
O5 O 0.21027(12) 0.37207(17) 0.24369(15) 0.0433(5) Uani 1 1 d . . . 
O6 O 0.23670(11) 0.21144(15) 0.31041(15) 0.0373(4) Uani 1 1 d . . . 
O7 O 0.49578(12) 0.80732(17) 0.31912(16) 0.0444(5) Uani 1 1 d . . . 
O8 O 0.55377(12) 0.83368(17) 0.48466(17) 0.0499(6) Uani 1 1 d . . . 
O9 O 0.41911(11) 0.95109(16) 0.70014(14) 0.0373(5) Uani 1 1 d . . . 
O10 O 0.30021(11) 0.98555(17) 0.63276(15) 0.0396(5) Uani 1 1 d . . . 
O11 O 0.16810(11) 0.97699(16) 0.25947(14) 0.0353(4) Uani 1 1 d . . . 
O12 O 0.23999(11) 1.02235(14) 0.16998(13) 0.0324(4) Uani 1 1 d . . . 
O1W O 1.00063(11) 0.39025(18) 0.14582(16) 0.0465(5) Uani 1 1 d . . . 
H1X H 0.9847 0.4587 0.1362 0.056 Uiso 1 1 d R . . 
H1Y H 0.9952 0.3641 0.1958 0.056 Uiso 1 1 d R . . 
O2W O 0.13781(13) 0.72039(16) 0.26445(14) 0.0430(5) Uani 1 1 d . . . 
H2X H 0.1660 0.7390 0.2301 0.052 Uiso 1 1 d R . . 
H2Y H 0.1609 0.7338 0.3291 0.052 Uiso 1 1 d R . . 
O3W O 0.05048(12) 0.87265(17) 0.03447(15) 0.0441(5) Uani 1 1 d . . . 
H3X H 0.0549 0.8386 -0.0174 0.053 Uiso 1 1 d R . . 
H3Y H 0.0034 0.8811 0.0250 0.053 Uiso 1 1 d R . . 
O4W O 0.08243(12) 0.19494(17) 0.13038(15) 0.0416(5) Uani 1 1 d . . . 
H4X H 0.0791 0.2469 0.1699 0.050 Uiso 1 1 d R . . 
H4Y H 0.0849 0.1344 0.1620 0.050 Uiso 1 1 d R . . 
O5W O 0.07585(15) 0.51192(19) 0.3624(2) 0.0587(6) Uani 1 1 d . . . 
H5X H 0.0920 0.4466 0.3749 0.070 Uiso 1 1 d R . . 
H5Y H 0.0507 0.5191 0.2973 0.070 Uiso 1 1 d 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 N4 1.355(3) . ? 
C1 C6 1.434(4) . ? 
C1 C2 1.435(4) . ? 
C2 C3 1.337(4) . ? 
C2 N1 1.467(4) . ? 
C3 C4 1.393(4) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.328(4) . ? 
C4 N2 1.455(4) . ? 
C5 C6 1.375(4) . ? 
C5 H5 0.9300 . ? 
C6 N3 1.433(4) . ? 
C7 N8 1.311(3) . ? 
C7 N5 1.322(3) . ? 
C7 N4 1.403(3) . ? 
C8 N12 1.343(4) . ? 
C8 C9 1.436(4) . ? 
C8 C13 1.439(4) . ? 
C9 C10 1.379(4) . ? 
C9 N9 1.448(3) . ? 
C10 C11 1.360(4) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.360(4) . ? 
C11 N10 1.449(3) . ? 
C12 C13 1.368(4) . ? 
C12 H12 0.9300 . ? 
C13 N11 1.464(3) . ? 
C14 N13 1.296(3) . ? 
C14 N16 1.304(4) . ? 
C14 N12 1.388(3) . ? 
N1 O1 1.220(3) . ? 
N1 O2 1.232(3) . ? 
N2 O3 1.199(3) . ? 
N2 O4 1.249(3) . ? 
N3 O5 1.222(3) . ? 
N3 O6 1.223(3) . ? 
N4 H4 0.8600 . ? 
N5 N6 1.366(3) . ? 
N5 H5A 0.8600 . ? 
N6 N7 1.290(3) . ? 
N7 N8 1.352(3) . ? 
N9 O7 1.178(3) . ? 
N9 O8 1.275(3) . ? 
N10 O10 1.210(3) . ? 
N10 O9 1.250(3) . ? 
N11 O11 1.229(3) . ? 
N11 O12 1.239(3) . ? 
N12 H12A 0.8600 . ? 
N13 N14 1.285(3) . ? 
N13 H13 0.8600 . ? 
N14 N15 1.345(3) . ? 
N15 N16 1.356(3) . ? 
O1W H1X 0.8832 . ? 
O1W H1Y 0.7916 . ? 
O2W H2X 0.8499 . ? 
O2W H2Y 0.8499 . ? 
O3W H3X 0.8501 . ? 
O3W H3Y 0.8500 . ? 
O4W H4X 0.8500 . ? 
O4W H4Y 0.8499 . ? 
O5W H5X 0.8500 . ? 
O5W H5Y 0.8500 . ? 
 
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 
N4 C1 C6 124.4(2) . . ? 
N4 C1 C2 122.1(2) . . ? 
C6 C1 C2 113.5(2) . . ? 
C3 C2 C1 122.0(3) . . ? 
C3 C2 N1 119.1(2) . . ? 
C1 C2 N1 118.3(2) . . ? 
C2 C3 C4 121.9(3) . . ? 
C2 C3 H3 119.0 . . ? 
C4 C3 H3 119.0 . . ? 
C5 C4 C3 118.3(3) . . ? 
C5 C4 N2 124.2(3) . . ? 
C3 C4 N2 117.4(2) . . ? 
C4 C5 C6 122.3(2) . . ? 
C4 C5 H5 118.8 . . ? 
C6 C5 H5 118.8 . . ? 
C5 C6 N3 119.2(2) . . ? 
C5 C6 C1 121.3(2) . . ? 
N3 C6 C1 119.4(2) . . ? 
N8 C7 N5 111.1(2) . . ? 
N8 C7 N4 125.8(2) . . ? 
N5 C7 N4 123.0(2) . . ? 
N12 C8 C9 120.8(2) . . ? 
N12 C8 C13 127.1(2) . . ? 
C9 C8 C13 112.0(2) . . ? 
C10 C9 C8 124.3(3) . . ? 
C10 C9 N9 115.6(2) . . ? 
C8 C9 N9 120.1(2) . . ? 
C11 C10 C9 118.2(2) . . ? 
C11 C10 H10 120.9 . . ? 
C9 C10 H10 120.9 . . ? 
C10 C11 C12 122.4(3) . . ? 
C10 C11 N10 119.1(2) . . ? 
C12 C11 N10 118.5(2) . . ? 
C11 C12 C13 119.4(3) . . ? 
C11 C12 H12 120.3 . . ? 
C13 C12 H12 120.3 . . ? 
C12 C13 C8 123.4(2) . . ? 
C12 C13 N11 116.7(2) . . ? 
C8 C13 N11 119.4(2) . . ? 
N13 C14 N16 111.5(2) . . ? 
N13 C14 N12 123.5(2) . . ? 
N16 C14 N12 124.9(3) . . ? 
O1 N1 O2 122.6(2) . . ? 
O1 N1 C2 120.4(2) . . ? 
O2 N1 C2 116.9(2) . . ? 
O3 N2 O4 125.5(2) . . ? 
O3 N2 C4 118.5(2) . . ? 
O4 N2 C4 115.4(2) . . ? 
O5 N3 O6 123.1(2) . . ? 
O5 N3 C6 117.3(2) . . ? 
O6 N3 C6 117.5(2) . . ? 
C1 N4 C7 123.8(2) . . ? 
C1 N4 H4 118.1 . . ? 
C7 N4 H4 118.1 . . ? 
C7 N5 N6 104.9(2) . . ? 
C7 N5 H5A 127.6 . . ? 
N6 N5 H5A 127.6 . . ? 
N7 N6 N5 109.0(2) . . ? 
N6 N7 N8 108.8(2) . . ? 
C7 N8 N7 105.9(2) . . ? 
O7 N9 O8 123.0(2) . . ? 
O7 N9 C9 118.8(2) . . ? 
O8 N9 C9 118.3(2) . . ? 
O10 N10 O9 119.6(2) . . ? 
O10 N10 C11 119.6(2) . . ? 
O9 N10 C11 120.2(2) . . ? 
O11 N11 O12 124.4(2) . . ? 
O11 N11 C13 115.1(2) . . ? 
O12 N11 C13 120.5(2) . . ? 
C8 N12 C14 125.1(2) . . ? 
C8 N12 H12A 117.4 . . ? 
C14 N12 H12A 117.4 . . ? 
N14 N13 C14 107.0(2) . . ? 
N14 N13 H13 126.5 . . ? 
C14 N13 H13 126.5 . . ? 
N13 N14 N15 110.0(2) . . ? 
N14 N15 N16 105.42(19) . . ? 
C14 N16 N15 106.1(2) . . ? 
H1X O1W H1Y 111.8 . . ? 
H2X O2W H2Y 109.5 . . ? 
H3X O3W H3Y 109.5 . . ? 
H4X O4W H4Y 109.5 . . ? 
H5X O5W H5Y 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 
N4 C1 C2 C3 -171.6(3) . . . . ? 
C6 C1 C2 C3 7.2(4) . . . . ? 
N4 C1 C2 N1 -0.8(4) . . . . ? 
C6 C1 C2 N1 178.0(2) . . . . ? 
C1 C2 C3 C4 -4.6(4) . . . . ? 
N1 C2 C3 C4 -175.3(2) . . . . ? 
C2 C3 C4 C5 2.2(4) . . . . ? 
C2 C3 C4 N2 -178.9(2) . . . . ? 
C3 C4 C5 C6 -3.0(4) . . . . ? 
N2 C4 C5 C6 178.1(2) . . . . ? 
C4 C5 C6 N3 -173.3(3) . . . . ? 
C4 C5 C6 C1 6.4(4) . . . . ? 
N4 C1 C6 C5 170.8(2) . . . . ? 
C2 C1 C6 C5 -8.0(4) . . . . ? 
N4 C1 C6 N3 -9.5(4) . . . . ? 
C2 C1 C6 N3 171.7(2) . . . . ? 
N12 C8 C9 C10 -171.5(3) . . . . ? 
C13 C8 C9 C10 4.8(4) . . . . ? 
N12 C8 C9 N9 7.3(4) . . . . ? 
C13 C8 C9 N9 -176.4(2) . . . . ? 
C8 C9 C10 C11 -1.0(4) . . . . ? 
N9 C9 C10 C11 -179.8(2) . . . . ? 
C9 C10 C11 C12 -1.9(4) . . . . ? 
C9 C10 C11 N10 176.3(2) . . . . ? 
C10 C11 C12 C13 0.4(4) . . . . ? 
N10 C11 C12 C13 -177.8(2) . . . . ? 
C11 C12 C13 C8 4.1(4) . . . . ? 
C11 C12 C13 N11 -167.9(2) . . . . ? 
N12 C8 C13 C12 169.7(3) . . . . ? 
C9 C8 C13 C12 -6.4(4) . . . . ? 
N12 C8 C13 N11 -18.6(4) . . . . ? 
C9 C8 C13 N11 165.4(2) . . . . ? 
C3 C2 N1 O1 -165.5(2) . . . . ? 
C1 C2 N1 O1 23.4(4) . . . . ? 
C3 C2 N1 O2 10.9(4) . . . . ? 
C1 C2 N1 O2 -160.1(2) . . . . ? 
C5 C4 N2 O3 173.4(3) . . . . ? 
C3 C4 N2 O3 -5.5(3) . . . . ? 
C5 C4 N2 O4 1.6(4) . . . . ? 
C3 C4 N2 O4 -177.3(2) . . . . ? 
C5 C6 N3 O5 -26.0(4) . . . . ? 
C1 C6 N3 O5 154.3(3) . . . . ? 
C5 C6 N3 O6 137.7(3) . . . . ? 
C1 C6 N3 O6 -42.0(4) . . . . ? 
C6 C1 N4 C7 -32.5(4) . . . . ? 
C2 C1 N4 C7 146.2(3) . . . . ? 
N8 C7 N4 C1 -16.4(4) . . . . ? 
N5 C7 N4 C1 160.3(2) . . . . ? 
N8 C7 N5 N6 -3.8(3) . . . . ? 
N4 C7 N5 N6 179.1(2) . . . . ? 
C7 N5 N6 N7 0.0(3) . . . . ? 
N5 N6 N7 N8 3.6(3) . . . . ? 
N5 C7 N8 N7 5.9(3) . . . . ? 
N4 C7 N8 N7 -177.0(2) . . . . ? 
N6 N7 N8 C7 -5.8(3) . . . . ? 
C10 C9 N9 O7 173.5(3) . . . . ? 
C8 C9 N9 O7 -5.3(4) . . . . ? 
C10 C9 N9 O8 -6.9(4) . . . . ? 
C8 C9 N9 O8 174.3(2) . . . . ? 
C10 C11 N10 O10 -177.1(2) . . . . ? 
C12 C11 N10 O10 1.2(4) . . . . ? 
C10 C11 N10 O9 11.1(4) . . . . ? 
C12 C11 N10 O9 -170.6(2) . . . . ? 
C12 C13 N11 O11 -39.4(3) . . . . ? 
C8 C13 N11 O11 148.3(2) . . . . ? 
C12 C13 N11 O12 142.0(2) . . . . ? 
C8 C13 N11 O12 -30.3(3) . . . . ? 
C9 C8 N12 C14 151.2(3) . . . . ? 
C13 C8 N12 C14 -24.5(4) . . . . ? 
N13 C14 N12 C8 157.6(3) . . . . ? 
N16 C14 N12 C8 -26.3(4) . . . . ? 
N16 C14 N13 N14 -1.6(3) . . . . ? 
N12 C14 N13 N14 175.0(2) . . . . ? 
C14 N13 N14 N15 2.8(3) . . . . ? 
N13 N14 N15 N16 -2.9(3) . . . . ? 
N13 C14 N16 N15 -0.2(3) . . . . ? 
N12 C14 N16 N15 -176.8(2) . . . . ? 
N14 N15 N16 C14 1.9(3) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              26.00 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.189 
_refine_diff_density_min   -0.174 
_refine_diff_density_rms    0.045 
