# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_new2
_database_code_depnum_ccdc_archive 'CCDC 1046487'
_audit_update_record             
;
2015-01-30 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C11 H12 N6 O2'
_chemical_formula_sum            'C11 H12 N6 O2'
_chemical_formula_weight         260.27
_chemical_absolute_configuration rm

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   'P1   '
_symmetry_space_group_name_HALL  'P 1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.0000(7)
_cell_length_b                   7.1645(8)
_cell_length_c                   13.4574(16)
_cell_angle_alpha                94.095(4)
_cell_angle_beta                 93.302(4)
_cell_angle_gamma                105.223(4)
_cell_volume                     647.52(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3601
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      27.64

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      1.334
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             272
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9760
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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 CCD'
_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            9328
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4384
_reflns_number_gt                3225
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 > 2σ(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)+(0.1546P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.7(18)
_refine_ls_number_reflns         4384
_refine_ls_number_parameters     366
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1910
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003

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
C1A' C 0.1808(5) 0.7438(6) 1.1255(3) 0.0542(9) Uani 1 1 d . . .
H1A' H 0.2731 0.6656 1.1401 0.065 Uiso 1 1 calc R . .
C1B' C 0.1748(5) 0.4268(5) 0.7329(3) 0.0501(9) Uani 1 1 d . . .
H1B' H 0.0755 0.4369 0.7799 0.060 Uiso 1 1 calc R . .
C2A' C 0.2837(6) 0.9186(6) 1.0741(3) 0.0670(11) Uani 1 1 d . . .
H2A' H 0.1889 0.9638 1.0334 0.080 Uiso 1 1 calc R . .
H2B' H 0.3819 0.8890 1.0322 0.080 Uiso 1 1 calc R . .
C2B' C 0.0981(7) 0.4505(7) 0.6302(4) 0.0728(12) Uani 1 1 d . . .
H2C' H 0.2062 0.5114 0.5913 0.087 Uiso 1 1 calc R . .
H2D' H 0.0049 0.5295 0.6328 0.087 Uiso 1 1 calc R . .
C3A' C 0.3816(7) 1.0690(6) 1.1603(4) 0.0722(12) Uani 1 1 d . . .
H3A' H 0.3794 1.1989 1.1429 0.087 Uiso 1 1 calc R . .
C3B' C -0.0039(7) 0.2465(7) 0.5852(4) 0.0726(12) Uani 1 1 d . A .
H3B' H 0.0229 0.2311 0.5148 0.087 Uiso 1 1 calc R . .
C4A' C 0.2562(7) 1.0140(6) 1.2426(3) 0.0661(11) Uani 1 1 d . . .
H4A' H 0.3416 1.0094 1.3021 0.079 Uiso 1 1 calc R . .
C4B' C 0.0912(7) 0.1200(7) 0.6462(3) 0.0714(12) Uani 1 1 d . . .
H4B' H -0.0125 0.0153 0.6695 0.086 Uiso 1 1 calc R . .
C5A' C 0.1278(10) 1.1491(9) 1.2685(5) 0.1018(19) Uani 1 1 d . . .
H5A' H 0.0569 1.1694 1.2080 0.122 Uiso 1 1 calc R . .
H5B' H 0.0302 1.0879 1.3128 0.122 Uiso 1 1 calc R . .
C5B' C 0.2340(11) 0.0336(9) 0.5888(4) 0.0973(19) Uani 1 1 d . . .
H5C' H 0.3303 0.1371 0.5618 0.117 Uiso 1 1 calc R . .
H5D' H 0.3055 -0.0279 0.6344 0.117 Uiso 1 1 calc R . .
C6A' C 0.2412(13) 1.3320(10) 1.3155(6) 0.123(3) Uani 1 1 d . . .
C6B' C 0.1325(15) -0.1069(10) 0.5086(5) 0.123(3) Uani 1 1 d . . .
C7A' C 0.340(2) 1.4718(16) 1.3583(11) 0.191(5) Uani 1 1 d . . .
H7A' H 0.4200 1.5849 1.3929 0.229 Uiso 1 1 calc R . .
C7B' C 0.0481(19) -0.2206(13) 0.4444(6) 0.154(4) Uani 1 1 d . . .
H7B' H -0.0196 -0.3117 0.3930 0.185 Uiso 1 1 calc R . .
C2A C 0.0081(5) 0.4529(5) 1.0167(3) 0.0530(10) Uani 1 1 d . . .
C2B C 0.3594(5) 0.7493(5) 0.8110(3) 0.0440(8) Uani 1 1 d . . .
C4A C -0.3363(5) 0.3795(5) 0.9785(3) 0.0459(8) Uani 1 1 d . . .
C4B C 0.7051(5) 0.8392(5) 0.8311(3) 0.0463(9) Uani 1 1 d . . .
C5A C -0.3441(5) 0.5575(6) 1.0318(3) 0.0558(10) Uani 1 1 d . . .
H5A H -0.4626 0.5925 1.0350 0.067 Uiso 1 1 calc R . .
C5B C 0.7141(5) 0.6613(6) 0.7814(3) 0.0552(10) Uani 1 1 d . . .
H5B H 0.8353 0.6368 0.7696 0.066 Uiso 1 1 calc R . .
C6A C -0.1746(6) 0.6706(5) 1.0764(3) 0.0578(10) Uani 1 1 d . . .
H6A H -0.1757 0.7864 1.1120 0.069 Uiso 1 1 calc R . .
C6B C 0.5414(5) 0.5286(5) 0.7517(3) 0.0536(9) Uani 1 1 d . . .
H6B H 0.5427 0.4090 0.7204 0.064 Uiso 1 1 calc R . .
N1A' N 0.5875(7) 1.0619(10) 1.1819(5) 0.124(2) Uani 1 1 d U . .
N1B' N -0.2153(8) 0.2063(11) 0.5944(7) 0.164(3) Uani 1 1 d U . .
N2A' N 0.6756(9) 1.2138(14) 1.2342(8) 0.171(3) Uani 1 1 d U . .
N2B' N -0.3167(16) 0.010(2) 0.5878(14) 0.131(5) Uani 0.526(13) 1 d PU A 1
N3B' N -0.4162(18) -0.1369(19) 0.5649(14) 0.161(7) Uani 0.526(13) 1 d PU A 1
N3BA N -0.371(3) 0.005(4) 0.433(2) 0.261(13) Uani 0.474(13) 1 d PU A 2
N2BA N -0.285(2) 0.111(3) 0.4995(18) 0.164(6) Uani 0.474(13) 1 d PU A 2
N3A' N 0.7753(15) 1.349(2) 1.2824(12) 0.259(7) Uani 1 1 d U . .
N1A N -0.0005(4) 0.6224(4) 1.0718(2) 0.0493(8) Uani 1 1 d . . .
N1B N 0.3647(4) 0.5678(4) 0.7672(2) 0.0466(7) Uani 1 1 d . . .
N3A N -0.1655(4) 0.3343(4) 0.9707(2) 0.0511(8) Uani 1 1 d . . .
N3B N 0.5340(4) 0.8811(4) 0.8437(2) 0.0469(7) Uani 1 1 d . . .
N4A N -0.5018(4) 0.2594(4) 0.9341(3) 0.0554(8) Uani 1 1 d . . .
N4B N 0.8731(4) 0.9692(4) 0.8653(3) 0.0559(8) Uani 1 1 d . . .
O4A' O 0.1264(4) 0.8233(5) 1.2159(2) 0.0721(9) Uani 1 1 d . . .
O4B' O 0.2029(4) 0.2398(4) 0.7298(2) 0.0595(7) Uani 1 1 d . . .
O2A O 0.1678(4) 0.4167(4) 1.0101(3) 0.0719(9) Uani 1 1 d . . .
O2B O 0.1967(4) 0.7840(4) 0.8169(2) 0.0630(8) Uani 1 1 d . . .
H4B H -0.6173 0.2936 0.9448 0.064(12) Uiso 1 1 d . . .
H4C H 0.9855 0.9250 0.8797 0.093(17) Uiso 1 1 d . . .
H4D H 0.8702 1.0723 0.9109 0.053(10) Uiso 1 1 d . . .
H4A H -0.4939 0.1525 0.9033 0.16(3) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1A' O4A' 1.421(5) . ?
C1A' N1A 1.454(4) . ?
C1A' C2A' 1.507(6) . ?
C1A' H1A' 0.9800 . ?
C1B' O4B' 1.402(5) . ?
C1B' N1B 1.469(4) . ?
C1B' C2B' 1.491(6) . ?
C1B' H1B' 0.9800 . ?
C2A' C3A' 1.523(6) . ?
C2A' H2A' 0.9700 . ?
C2A' H2B' 0.9700 . ?
C2B' C3B' 1.513(6) . ?
C2B' H2C' 0.9700 . ?
C2B' H2D' 0.9700 . ?
C3A' C4A' 1.464(7) . ?
C3A' N1A' 1.468(7) . ?
C3A' H3A' 0.9800 . ?
C3B' N1B' 1.446(7) . ?
C3B' C4B' 1.516(8) . ?
C3B' H3B' 0.9800 . ?
C4A' O4A' 1.436(5) . ?
C4A' C5A' 1.520(7) . ?
C4A' H4A' 0.9800 . ?
C4B' O4B' 1.422(5) . ?
C4B' C5B' 1.525(8) . ?
C4B' H4B' 0.9800 . ?
C5A' C6A' 1.423(10) . ?
C5A' H5A' 0.9700 . ?
C5A' H5B' 0.9700 . ?
C5B' C6B' 1.437(10) . ?
C5B' H5C' 0.9700 . ?
C5B' H5D' 0.9700 . ?
C6A' C7A' 1.150(12) . ?
C6B' C7B' 1.160(11) . ?
C7A' H7A' 0.9300 . ?
C7B' H7B' 0.9300 . ?
C2A O2A 1.219(5) . ?
C2A N3A 1.370(5) . ?
C2A N1A 1.394(5) . ?
C2B O2B 1.234(4) . ?
C2B N3B 1.361(4) . ?
C2B N1B 1.399(4) . ?
C4A N3A 1.326(5) . ?
C4A N4A 1.328(4) . ?
C4A C5A 1.433(5) . ?
C4B N3B 1.326(5) . ?
C4B N4B 1.329(4) . ?
C4B C5B 1.415(5) . ?
C5A C6A 1.330(5) . ?
C5A H5A 0.9300 . ?
C5B C6B 1.346(5) . ?
C5B H5B 0.9300 . ?
C6A N1A 1.355(5) . ?
C6A H6A 0.9300 . ?
C6B N1B 1.362(4) . ?
C6B H6B 0.9300 . ?
N1A' N2A' 1.244(9) . ?
N1B' N2B' 1.396(16) . ?
N1B' N2BA 1.401(19) . ?
N2A' N3A' 1.164(10) . ?
N2B' N3B' 1.108(15) . ?
N3BA N2BA 1.15(2) . ?
N4A H4B 0.920(3) . ?
N4A H4A 0.861(3) . ?
N4B H4C 0.937(3) . ?
N4B H4D 0.931(3) . ?

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
O4A' C1A' N1A 107.2(3) . . ?
O4A' C1A' C2A' 104.4(3) . . ?
N1A C1A' C2A' 114.8(3) . . ?
O4A' C1A' H1A' 110.1 . . ?
N1A C1A' H1A' 110.1 . . ?
C2A' C1A' H1A' 110.1 . . ?
O4B' C1B' N1B 108.4(3) . . ?
O4B' C1B' C2B' 106.4(3) . . ?
N1B C1B' C2B' 113.8(3) . . ?
O4B' C1B' H1B' 109.4 . . ?
N1B C1B' H1B' 109.4 . . ?
C2B' C1B' H1B' 109.4 . . ?
C1A' C2A' C3A' 103.6(4) . . ?
C1A' C2A' H2A' 111.0 . . ?
C3A' C2A' H2A' 111.0 . . ?
C1A' C2A' H2B' 111.0 . . ?
C3A' C2A' H2B' 111.0 . . ?
H2A' C2A' H2B' 109.0 . . ?
C1B' C2B' C3B' 105.1(4) . . ?
C1B' C2B' H2C' 110.7 . . ?
C3B' C2B' H2C' 110.7 . . ?
C1B' C2B' H2D' 110.7 . . ?
C3B' C2B' H2D' 110.7 . . ?
H2C' C2B' H2D' 108.8 . . ?
C4A' C3A' N1A' 113.3(5) . . ?
C4A' C3A' C2A' 104.0(3) . . ?
N1A' C3A' C2A' 109.5(4) . . ?
C4A' C3A' H3A' 110.0 . . ?
N1A' C3A' H3A' 110.0 . . ?
C2A' C3A' H3A' 110.0 . . ?
N1B' C3B' C4B' 112.4(6) . . ?
N1B' C3B' C2B' 109.6(4) . . ?
C4B' C3B' C2B' 103.6(3) . . ?
N1B' C3B' H3B' 110.4 . . ?
C4B' C3B' H3B' 110.4 . . ?
C2B' C3B' H3B' 110.4 . . ?
O4A' C4A' C3A' 108.5(3) . . ?
O4A' C4A' C5A' 107.7(4) . . ?
C3A' C4A' C5A' 114.8(5) . . ?
O4A' C4A' H4A' 108.5 . . ?
C3A' C4A' H4A' 108.5 . . ?
C5A' C4A' H4A' 108.5 . . ?
O4B' C4B' C3B' 107.4(4) . . ?
O4B' C4B' C5B' 107.4(4) . . ?
C3B' C4B' C5B' 113.1(4) . . ?
O4B' C4B' H4B' 109.6 . . ?
C3B' C4B' H4B' 109.6 . . ?
C5B' C4B' H4B' 109.6 . . ?
C6A' C5A' C4A' 112.4(5) . . ?
C6A' C5A' H5A' 109.1 . . ?
C4A' C5A' H5A' 109.1 . . ?
C6A' C5A' H5B' 109.1 . . ?
C4A' C5A' H5B' 109.1 . . ?
H5A' C5A' H5B' 107.9 . . ?
C6B' C5B' C4B' 112.1(6) . . ?
C6B' C5B' H5C' 109.2 . . ?
C4B' C5B' H5C' 109.2 . . ?
C6B' C5B' H5D' 109.2 . . ?
C4B' C5B' H5D' 109.2 . . ?
H5C' C5B' H5D' 107.9 . . ?
C7A' C6A' C5A' 174.6(12) . . ?
C7B' C6B' C5B' 179.0(10) . . ?
C6A' C7A' H7A' 180.0 . . ?
C6B' C7B' H7B' 180.0 . . ?
O2A C2A N3A 122.6(3) . . ?
O2A C2A N1A 119.5(3) . . ?
N3A C2A N1A 118.0(3) . . ?
O2B C2B N3B 122.8(3) . . ?
O2B C2B N1B 118.5(3) . . ?
N3B C2B N1B 118.7(3) . . ?
N3A C4A N4A 119.2(3) . . ?
N3A C4A C5A 121.1(3) . . ?
N4A C4A C5A 119.7(3) . . ?
N3B C4B N4B 118.9(3) . . ?
N3B C4B C5B 122.0(3) . . ?
N4B C4B C5B 119.0(3) . . ?
C6A C5A C4A 117.2(3) . . ?
C6A C5A H5A 121.4 . . ?
C4A C5A H5A 121.4 . . ?
C6B C5B C4B 117.7(3) . . ?
C6B C5B H5B 121.1 . . ?
C4B C5B H5B 121.1 . . ?
C5A C6A N1A 122.1(3) . . ?
C5A C6A H6A 118.9 . . ?
N1A C6A H6A 118.9 . . ?
C5B C6B N1B 120.7(3) . . ?
C5B C6B H6B 119.7 . . ?
N1B C6B H6B 119.7 . . ?
N2A' N1A' C3A' 107.4(5) . . ?
N2B' N1B' N2BA 61.8(10) . . ?
N2B' N1B' C3B' 115.0(7) . . ?
N2BA N1B' C3B' 99.5(9) . . ?
N3A' N2A' N1A' 173.0(9) . . ?
N3B' N2B' N1B' 165.1(18) . . ?
N3BA N2BA N1B' 165(3) . . ?
C6A N1A C2A 120.6(3) . . ?
C6A N1A C1A' 121.0(3) . . ?
C2A N1A C1A' 118.4(3) . . ?
C6B N1B C2B 120.6(3) . . ?
C6B N1B C1B' 121.4(3) . . ?
C2B N1B C1B' 118.0(3) . . ?
C4A N3A C2A 121.0(3) . . ?
C4B N3B C2B 120.1(3) . . ?
C4A N4A H4B 115.9(3) . . ?
C4A N4A H4A 118.1(3) . . ?
H4B N4A H4A 125.8(3) . . ?
C4B N4B H4C 118.2(3) . . ?
C4B N4B H4D 119.9(3) . . ?
H4C N4B H4D 110.8(3) . . ?
C1A' O4A' C4A' 109.5(3) . . ?
C1B' O4B' C4B' 110.9(3) . . ?

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
O4A' C1A' C2A' C3A' 31.8(4) . . . . ?
N1A C1A' C2A' C3A' 148.8(3) . . . . ?
O4B' C1B' C2B' C3B' 26.0(5) . . . . ?
N1B C1B' C2B' C3B' 145.4(4) . . . . ?
C1A' C2A' C3A' C4A' -27.1(5) . . . . ?
C1A' C2A' C3A' N1A' 94.3(5) . . . . ?
C1B' C2B' C3B' N1B' 97.9(6) . . . . ?
C1B' C2B' C3B' C4B' -22.3(5) . . . . ?
N1A' C3A' C4A' O4A' -105.9(4) . . . . ?
C2A' C3A' C4A' O4A' 13.0(5) . . . . ?
N1A' C3A' C4A' C5A' 133.6(5) . . . . ?
C2A' C3A' C4A' C5A' -107.6(5) . . . . ?
N1B' C3B' C4B' O4B' -107.1(5) . . . . ?
C2B' C3B' C4B' O4B' 11.2(5) . . . . ?
N1B' C3B' C4B' C5B' 134.6(5) . . . . ?
C2B' C3B' C4B' C5B' -107.2(5) . . . . ?
O4A' C4A' C5A' C6A' 167.9(5) . . . . ?
C3A' C4A' C5A' C6A' -71.1(7) . . . . ?
O4B' C4B' C5B' C6B' 173.7(5) . . . . ?
C3B' C4B' C5B' C6B' -67.9(6) . . . . ?
C4A' C5A' C6A' C7A' -48(10) . . . . ?
C4B' C5B' C6B' C7B' -18(48) . . . . ?
N3A C4A C5A C6A -2.8(6) . . . . ?
N4A C4A C5A C6A 178.7(4) . . . . ?
N3B C4B C5B C6B -3.8(6) . . . . ?
N4B C4B C5B C6B 176.9(4) . . . . ?
C4A C5A C6A N1A 0.5(6) . . . . ?
C4B C5B C6B N1B 1.6(6) . . . . ?
C4A' C3A' N1A' N2A' -80.3(8) . . . . ?
C2A' C3A' N1A' N2A' 164.1(7) . . . . ?
C4B' C3B' N1B' N2B' -44.6(12) . . . . ?
C2B' C3B' N1B' N2B' -159.2(10) . . . . ?
C4B' C3B' N1B' N2BA -107.8(12) . . . . ?
C2B' C3B' N1B' N2BA 137.6(11) . . . . ?
C3A' N1A' N2A' N3A' -176(11) . . . . ?
N2BA N1B' N2B' N3B' -28(6) . . . . ?
C3B' N1B' N2B' N3B' -116(6) . . . . ?
N2B' N1B' N2BA N3BA 22(6) . . . . ?
C3B' N1B' N2BA N3BA 135(6) . . . . ?
C5A C6A N1A C2A 2.0(6) . . . . ?
C5A C6A N1A C1A' -176.8(4) . . . . ?
O2A C2A N1A C6A 176.9(4) . . . . ?
N3A C2A N1A C6A -2.2(6) . . . . ?
O2A C2A N1A C1A' -4.3(6) . . . . ?
N3A C2A N1A C1A' 176.6(3) . . . . ?
O4A' C1A' N1A C6A 34.4(5) . . . . ?
C2A' C1A' N1A C6A -81.0(5) . . . . ?
O4A' C1A' N1A C2A -144.4(4) . . . . ?
C2A' C1A' N1A C2A 100.2(4) . . . . ?
C5B C6B N1B C2B 2.3(6) . . . . ?
C5B C6B N1B C1B' 178.3(4) . . . . ?
O2B C2B N1B C6B 174.7(3) . . . . ?
N3B C2B N1B C6B -4.2(5) . . . . ?
O2B C2B N1B C1B' -1.5(5) . . . . ?
N3B C2B N1B C1B' 179.6(3) . . . . ?
O4B' C1B' N1B C6B 27.2(5) . . . . ?
C2B' C1B' N1B C6B -90.9(4) . . . . ?
O4B' C1B' N1B C2B -156.6(3) . . . . ?
C2B' C1B' N1B C2B 85.2(4) . . . . ?
N4A C4A N3A C2A -179.0(4) . . . . ?
C5A C4A N3A C2A 2.6(6) . . . . ?
O2A C2A N3A C4A -179.1(4) . . . . ?
N1A C2A N3A C4A -0.1(5) . . . . ?
N4B C4B N3B C2B -178.8(3) . . . . ?
C5B C4B N3B C2B 1.9(5) . . . . ?
O2B C2B N3B C4B -176.8(4) . . . . ?
N1B C2B N3B C4B 2.1(5) . . . . ?
N1A C1A' O4A' C4A' -146.9(3) . . . . ?
C2A' C1A' O4A' C4A' -24.7(4) . . . . ?
C3A' C4A' O4A' C1A' 7.4(5) . . . . ?
C5A' C4A' O4A' C1A' 132.2(4) . . . . ?
N1B C1B' O4B' C4B' -142.4(3) . . . . ?
C2B' C1B' O4B' C4B' -19.6(4) . . . . ?
C3B' C4B' O4B' C1B' 5.1(5) . . . . ?
C5B' C4B' O4B' C1B' 127.0(4) . . . . ?

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
N4A H4B O2A 0.920(3) 2.133(3) 3.023(4) 162.4(2) 1_455
N4B H4C O2B 0.937(3) 2.174(3) 2.990(4) 144.9(2) 1_655
N4B H4D N3A 0.931(3) 2.070(3) 2.968(4) 161.6(2) 1_665
N4A H4A N3B 0.861(3) 2.111(3) 2.968(4) 173.5(3) 1_445

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.096
