# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 994770'
_audit_update_record             
;
2014-04-01 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H6 N14 O15'
_chemical_formula_weight         538.27

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   C2/c

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                   21.343(4)
_cell_length_b                   7.8125(16)
_cell_length_c                   11.766(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.11(3)
_cell_angle_gamma                90.00
_cell_volume                     1931.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2485
_cell_measurement_theta_min      1.9385
_cell_measurement_theta_max      27.8267

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9653
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11713
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         27.87
_reflns_number_total             2303
_reflns_number_gt                1752
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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 > 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)+(0.0500P)²+1.1523P] 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_number_reflns         2303
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1204
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_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
O1 O 0.50528(14) 0.4255(4) 0.1415(3) 0.0392(8) Uani 0.50 1 d P . .
O2 O 0.32396(9) 0.5044(2) -0.10222(15) 0.0473(5) Uani 1 1 d . . .
O3 O 0.35228(9) -0.0457(3) -0.00296(15) 0.0468(5) Uani 1 1 d . . .
O4 O 0.43649(8) -0.1597(2) 0.10180(16) 0.0467(5) Uani 1 1 d . . .
O5 O 0.45108(7) 0.0724(2) 0.32446(13) 0.0346(4) Uani 1 1 d . . .
O6 O 0.41819(8) -0.1877(2) 0.34263(17) 0.0516(5) Uani 1 1 d . . .
O7 O 0.27990(7) -0.0925(2) 0.28734(14) 0.0396(4) Uani 1 1 d . . .
O8 O 0.29904(9) -0.2647(2) 0.15261(18) 0.0565(5) Uani 1 1 d . . .
N1 N 0.48283(9) 0.4747(2) 0.03600(16) 0.0298(4) Uani 1 1 d . . .
N2 N 0.38622(10) 0.5502(2) -0.09614(18) 0.0424(5) Uani 1 1 d . . .
N3 N 0.31566(9) 0.3947(2) -0.01134(17) 0.0348(5) Uani 1 1 d . . .
N4 N 0.38779(8) 0.2713(2) 0.14247(16) 0.0269(4) Uani 1 1 d . . .
H4 H 0.4222(12) 0.299(3) 0.191(2) 0.039(7) Uiso 1 1 d . . .
N5 N 0.38653(9) -0.0812(2) 0.08739(17) 0.0312(4) Uani 1 1 d . . .
N6 N 0.41538(8) -0.0470(2) 0.29706(16) 0.0295(4) Uani 1 1 d . . .
N7 N 0.30846(9) -0.1384(2) 0.21228(17) 0.0319(4) Uani 1 1 d . . .
C1 C 0.41629(10) 0.4720(2) -0.00474(19) 0.0275(5) Uani 1 1 d . . .
C2 C 0.37245(9) 0.3747(2) 0.04871(18) 0.0241(4) Uani 1 1 d . . .
C3 C 0.33999(9) 0.1664(2) 0.18214(18) 0.0248(4) Uani 1 1 d . . .
H3A H 0.2996 0.1731 0.1262 0.030 Uiso 1 1 calc R . .
H3B H 0.3321 0.2096 0.2574 0.030 Uiso 1 1 calc R . .
C4 C 0.36231(9) -0.0187(2) 0.19481(17) 0.0231(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 N1 1.307(3) . ?
O2 N2 1.366(3) . ?
O2 N3 1.406(3) . ?
O3 N5 1.212(3) . ?
O4 N5 1.216(2) . ?
O5 N6 1.211(2) . ?
O6 N6 1.220(2) . ?
O7 N7 1.212(2) . ?
O8 N7 1.208(3) . ?
N1 N1 1.277(3) 5_665 ?
N1 C1 1.417(3) . ?
N2 C1 1.304(3) . ?
N3 C2 1.301(3) . ?
N4 C2 1.360(3) . ?
N4 C3 1.448(2) . ?
N4 H4 0.87(3) . ?
N5 C4 1.527(3) . ?
N6 C4 1.517(3) . ?
N7 C4 1.523(3) . ?
C1 C2 1.434(3) . ?
C3 C4 1.522(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?

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
N2 O2 N3 111.79(16) . . ?
N1 N1 O1 124.3(3) 5_665 . ?
N1 N1 C1 116.0(2) 5_665 . ?
O1 N1 C1 119.7(2) . . ?
C1 N2 O2 104.71(18) . . ?
C2 N3 O2 104.87(17) . . ?
C2 N4 C3 120.97(17) . . ?
C2 N4 H4 116.1(17) . . ?
C3 N4 H4 119.1(17) . . ?
O3 N5 O4 128.1(2) . . ?
O3 N5 C4 114.38(17) . . ?
O4 N5 C4 117.50(19) . . ?
O5 N6 O6 126.62(19) . . ?
O5 N6 C4 116.52(17) . . ?
O6 N6 C4 116.86(18) . . ?
O8 N7 O7 127.69(19) . . ?
O8 N7 C4 118.41(19) . . ?
O7 N7 C4 113.90(18) . . ?
N2 C1 N1 126.2(2) . . ?
N2 C1 C2 110.23(19) . . ?
N1 C1 C2 123.50(18) . . ?
N3 C2 N4 125.49(19) . . ?
N3 C2 C1 108.41(18) . . ?
N4 C2 C1 126.01(18) . . ?
N4 C3 C4 110.09(16) . . ?
N4 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
N4 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
N6 C4 C3 113.15(16) . . ?
N6 C4 N7 106.26(15) . . ?
C3 C4 N7 111.46(15) . . ?
N6 C4 N5 107.20(16) . . ?
C3 C4 N5 111.62(16) . . ?
N7 C4 N5 106.78(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
N3 O2 N2 C1 0.1(2) . . . . ?
N2 O2 N3 C2 0.0(2) . . . . ?
O2 N2 C1 N1 177.70(19) . . . . ?
O2 N2 C1 C2 -0.1(2) . . . . ?
N1 N1 C1 N2 -16.6(4) 5_665 . . . ?
O1 N1 C1 N2 164.0(3) . . . . ?
N1 N1 C1 C2 161.0(2) 5_665 . . . ?
O1 N1 C1 C2 -18.5(3) . . . . ?
O2 N3 C2 N4 -176.69(19) . . . . ?
O2 N3 C2 C1 0.0(2) . . . . ?
C3 N4 C2 N3 2.1(3) . . . . ?
C3 N4 C2 C1 -173.97(19) . . . . ?
N2 C1 C2 N3 0.1(2) . . . . ?
N1 C1 C2 N3 -177.78(19) . . . . ?
N2 C1 C2 N4 176.7(2) . . . . ?
N1 C1 C2 N4 -1.2(3) . . . . ?
C2 N4 C3 C4 127.8(2) . . . . ?
O5 N6 C4 C3 -30.4(2) . . . . ?
O6 N6 C4 C3 150.25(19) . . . . ?
O5 N6 C4 N7 -153.04(17) . . . . ?
O6 N6 C4 N7 27.6(2) . . . . ?
O5 N6 C4 N5 93.1(2) . . . . ?
O6 N6 C4 N5 -86.3(2) . . . . ?
N4 C3 C4 N6 72.0(2) . . . . ?
N4 C3 C4 N7 -168.35(17) . . . . ?
N4 C3 C4 N5 -49.1(2) . . . . ?
O8 N7 C4 N6 -106.1(2) . . . . ?
O7 N7 C4 N6 73.6(2) . . . . ?
O8 N7 C4 C3 130.2(2) . . . . ?
O7 N7 C4 C3 -50.0(2) . . . . ?
O8 N7 C4 N5 8.1(3) . . . . ?
O7 N7 C4 N5 -172.19(17) . . . . ?
O3 N5 C4 N6 -170.63(17) . . . . ?
O4 N5 C4 N6 9.7(2) . . . . ?
O3 N5 C4 C3 -46.2(2) . . . . ?
O4 N5 C4 C3 134.16(18) . . . . ?
O3 N5 C4 N7 75.8(2) . . . . ?
O4 N5 C4 N7 -103.8(2) . . . . ?

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
N4 H4 O1 0.87(3) 2.20(3) 2.784(3) 124(2) .
N4 H4 O5 0.87(3) 2.37(2) 2.795(2) 110(2) .
N4 H4 O1 0.87(3) 2.49(3) 3.329(4) 162(2) 2_655

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 994773'
_audit_update_record             
;
2014-04-01 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H3 Cl N10 O9'
_chemical_formula_sum            'C6 H3 Cl N10 O9'
_chemical_formula_weight         394.63

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic'
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   11.3577(6)
_cell_length_b                   9.9015(6)
_cell_length_c                   24.7060(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2778.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    5380
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      26.34

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8885
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15508
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         26.38
_reflns_number_total             2806
_reflns_number_gt                2112
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0805P)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         2806
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1120
_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

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 0.3865(2) 0.3686(2) 0.26792(9) 0.0194(5) Uani 1 1 d . . .
C2 C 0.4751(2) 0.4602(2) 0.28653(9) 0.0185(5) Uani 1 1 d . . .
C3 C 0.62674(19) 0.5532(2) 0.34501(9) 0.0191(5) Uani 1 1 d . . .
H3A H 0.6405 0.6085 0.3122 0.023 Uiso 1 1 calc R . .
H3B H 0.6994 0.5011 0.3524 0.023 Uiso 1 1 calc R . .
C4 C 0.6013(2) 0.6464(2) 0.39295(9) 0.0184(5) Uani 1 1 d . . .
C5 C 0.3920(2) 0.0781(2) 0.41941(10) 0.0210(5) Uani 1 1 d . . .
C6 C 0.3433(2) 0.1145(2) 0.36812(9) 0.0201(5) Uani 1 1 d . . .
Cl1 Cl 0.50330(6) 0.15461(7) 0.45263(3) 0.0310(2) Uani 1 1 d . . .
N1 N 0.33688(16) 0.2527(2) 0.29419(7) 0.0203(5) Uani 1 1 d . . .
N2 N 0.38543(16) 0.22636(19) 0.33988(8) 0.0200(4) Uani 1 1 d . . .
N3 N 0.35186(18) 0.4006(2) 0.21959(8) 0.0264(5) Uani 1 1 d . . .
N4 N 0.49299(17) 0.5490(2) 0.24813(8) 0.0251(5) Uani 1 1 d . . .
N5 N 0.53135(17) 0.46117(19) 0.33502(8) 0.0192(4) Uani 1 1 d . . .
H5 H 0.5092 0.4048 0.3606 0.023 Uiso 1 1 calc R . .
N6 N 0.61955(18) 0.5750(2) 0.44705(8) 0.0238(5) Uani 1 1 d . . .
N7 N 0.47579(18) 0.6982(2) 0.39195(8) 0.0220(5) Uani 1 1 d . . .
N8 N 0.68258(18) 0.7671(2) 0.39299(8) 0.0228(5) Uani 1 1 d . . .
N9 N 0.33882(19) -0.0270(2) 0.43853(9) 0.0288(5) Uani 1 1 d . . .
N10 N 0.25995(18) 0.0287(2) 0.35574(8) 0.0254(5) Uani 1 1 d . . .
O1 O 0.25705(14) 0.18956(19) 0.27092(7) 0.0277(4) Uani 1 1 d . . .
O2 O 0.41605(16) 0.51226(18) 0.20635(6) 0.0298(4) Uani 1 1 d . . .
O3 O 0.58554(19) 0.45865(18) 0.44868(7) 0.0365(5) Uani 1 1 d . . .
O4 O 0.66401(18) 0.6395(2) 0.48328(7) 0.0408(5) Uani 1 1 d . . .
O5 O 0.44937(15) 0.75620(18) 0.35008(7) 0.0297(4) Uani 1 1 d . . .
O6 O 0.41387(15) 0.67787(18) 0.43096(7) 0.0303(4) Uani 1 1 d . . .
O7 O 0.64385(17) 0.87501(18) 0.40831(8) 0.0333(5) Uani 1 1 d . . .
O8 O 0.78241(15) 0.74354(18) 0.37777(8) 0.0325(5) Uani 1 1 d . . .
O9 O 0.25539(16) -0.05900(19) 0.39951(7) 0.0311(5) 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
C1 N3 1.296(3) . ?
C1 N1 1.434(3) . ?
C1 C2 1.431(3) . ?
C2 N4 1.309(3) . ?
C2 N5 1.358(3) . ?
C3 N5 1.437(3) . ?
C3 C4 1.529(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N8 1.510(3) . ?
C4 N7 1.515(3) . ?
C4 N6 1.526(3) . ?
C5 N9 1.293(3) . ?
C5 C6 1.429(3) . ?
C5 Cl1 1.687(2) . ?
C6 N10 1.308(3) . ?
C6 N2 1.393(3) . ?
N1 O1 1.242(2) . ?
N1 N2 1.283(3) . ?
N3 O2 1.364(3) . ?
N4 O2 1.401(3) . ?
N5 H5 0.8800 . ?
N6 O4 1.210(3) . ?
N6 O3 1.216(3) . ?
N7 O6 1.210(3) . ?
N7 O5 1.221(2) . ?
N8 O7 1.216(3) . ?
N8 O8 1.217(3) . ?
N9 O9 1.388(3) . ?
N10 O9 1.388(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
N3 C1 N1 119.5(2) . . ?
N3 C1 C2 110.8(2) . . ?
N1 C1 C2 129.7(2) . . ?
N4 C2 N5 124.2(2) . . ?
N4 C2 C1 107.6(2) . . ?
N5 C2 C1 128.2(2) . . ?
N5 C3 C4 111.92(18) . . ?
N5 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N5 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N8 C4 N7 107.94(18) . . ?
N8 C4 C3 111.24(18) . . ?
N7 C4 C3 111.69(18) . . ?
N8 C4 N6 106.43(18) . . ?
N7 C4 N6 107.39(18) . . ?
C3 C4 N6 111.88(19) . . ?
N9 C5 C6 110.3(2) . . ?
N9 C5 Cl1 122.26(19) . . ?
C6 C5 Cl1 127.47(18) . . ?
N10 C6 N2 130.3(2) . . ?
N10 C6 C5 108.9(2) . . ?
N2 C6 C5 120.8(2) . . ?
O1 N1 N2 128.2(2) . . ?
O1 N1 C1 118.69(19) . . ?
N2 N1 C1 113.07(18) . . ?
N1 N2 C6 117.03(19) . . ?
C1 N3 O2 104.87(19) . . ?
C2 N4 O2 105.25(19) . . ?
C2 N5 C3 120.70(19) . . ?
C2 N5 H5 119.7 . . ?
C3 N5 H5 119.7 . . ?
O4 N6 O3 127.5(2) . . ?
O4 N6 C4 117.4(2) . . ?
O3 N6 C4 115.15(19) . . ?
O6 N7 O5 127.6(2) . . ?
O6 N7 C4 118.55(19) . . ?
O5 N7 C4 113.84(18) . . ?
O7 N8 O8 127.0(2) . . ?
O7 N8 C4 118.31(19) . . ?
O8 N8 C4 114.7(2) . . ?
C5 N9 O9 104.41(19) . . ?
C6 N10 O9 104.55(19) . . ?
N3 O2 N4 111.54(16) . . ?
N9 O9 N10 111.87(17) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 994775'
_audit_update_record             
;
2014-04-01 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H4 N16 O19'
_chemical_formula_sum            'C8 H4 N16 O19'
_chemical_formula_weight         628.27

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)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   7.6635(6)
_cell_length_b                   9.5134(7)
_cell_length_c                   15.1332(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.571(3)
_cell_angle_gamma                90.00
_cell_volume                     1087.94(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1967
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      25.46

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9318
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6057
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         25.90
_reflns_number_total             2074
_reflns_number_gt                1417
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0404P)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         2074
_refine_ls_number_parameters     388
_refine_ls_number_restraints     524
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_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
C3 C -0.066(2) 0.7245(16) -0.2592(9) 0.023(3) Uani 0.50 1 d PDU . .
H3A H -0.1785 0.7154 -0.2977 0.028 Uiso 0.50 1 d PR . .
H3B H -0.0295 0.8210 -0.2595 0.028 Uiso 0.50 1 d PR . .
C4 C 0.0489(14) 0.6185(11) -0.2982(7) 0.020(2) Uani 0.50 1 d PDU . .
C7 C 0.093(2) 0.2675(14) 0.2657(8) 0.0098(19) Uani 0.50 1 d PDU . .
H7A H 0.0225 0.1842 0.2525 0.012 Uiso 0.50 1 d PR . .
H7B H 0.1958 0.2430 0.3081 0.012 Uiso 0.50 1 d PR . .
C8 C -0.0369(14) 0.3644(11) 0.3032(7) 0.016(2) Uani 0.50 1 d PDU . .
N1 N 0.0150(15) 0.5747(8) 0.0283(12) 0.0252(17) Uani 0.50 1 d PU . .
N2 N -0.0008(16) 0.4751(7) -0.0260(12) 0.027(2) Uani 0.50 1 d PU . .
O2 O 0.1314(11) 0.9163(7) -0.0212(5) 0.0313(15) Uani 0.50 1 d PDU . .
N3 N 0.1275(10) 0.8052(7) 0.0363(5) 0.0279(18) Uani 0.50 1 d PDU . .
C1 C 0.0394(14) 0.7090(7) -0.0118(7) 0.0218(18) Uani 0.50 1 d PDU . .
C2 C -0.021(2) 0.7596(12) -0.1000(8) 0.020(2) Uani 0.50 1 d PDU . .
N4 N 0.0353(16) 0.8874(11) -0.1051(5) 0.0234(17) Uani 0.50 1 d PDU . .
N5 N -0.1048(18) 0.683(2) -0.1715(9) 0.023(3) Uani 0.50 1 d PDU . .
N6 N -0.2763(15) 0.6306(16) -0.1644(6) 0.030(2) Uani 0.50 1 d PDU . .
N7 N 0.2122(19) 0.5831(15) -0.2290(9) 0.028(3) Uani 0.50 1 d PDU . .
N8 N -0.048(3) 0.4853(19) -0.3356(11) 0.029(3) Uani 0.50 1 d PDU . .
N9 N 0.118(2) 0.695(3) -0.3740(16) 0.033(3) Uani 0.50 1 d PDU . .
O11 O -0.1162(10) 0.1292(7) 0.0010(5) 0.0326(18) Uani 0.50 1 d PDU . .
N10 N -0.1103(11) 0.2510(6) -0.0463(5) 0.0289(16) Uani 0.50 1 d PDU . .
C5 C -0.0224(11) 0.3426(8) 0.0083(6) 0.0177(17) Uani 0.50 1 d PDU . .
C6 C 0.032(2) 0.2737(11) 0.0923(8) 0.017(2) Uani 0.50 1 d PDU . .
N11 N -0.0214(17) 0.1454(11) 0.0872(6) 0.029(2) Uani 0.50 1 d PDU . .
N12 N 0.1269(16) 0.3159(18) 0.1794(8) 0.0119(19) Uani 0.50 1 d PDU . .
N13 N 0.2972(14) 0.3720(14) 0.1773(7) 0.0166(18) Uani 0.50 1 d PDU . .
N14 N -0.1926(17) 0.4185(13) 0.2355(8) 0.018(2) Uani 0.50 1 d PDU . .
N15 N 0.048(3) 0.5003(19) 0.3405(11) 0.028(3) Uani 0.50 1 d PDU . .
N16 N -0.115(2) 0.300(3) 0.3805(15) 0.029(3) Uani 0.50 1 d PDU . .
O1 O 0.0005(5) 0.5763(3) 0.1087(2) 0.0553(9) Uani 0.50 1 d PU . .
O3 O -0.367(2) 0.5921(19) -0.2345(9) 0.027(2) Uani 0.50 1 d PDU . .
O4 O -0.318(2) 0.6328(12) -0.0912(8) 0.031(2) Uani 0.50 1 d PDU . .
O5 O 0.274(2) 0.680(2) -0.1815(11) 0.037(3) Uani 0.50 1 d PDU . .
O6 O 0.257(3) 0.4601(16) -0.2239(10) 0.037(3) Uani 0.50 1 d PDU . .
O7 O -0.1023(16) 0.4169(13) -0.2762(9) 0.037(2) Uani 0.50 1 d PDU . .
O8 O -0.0181(15) 0.4531(15) -0.4109(9) 0.044(2) Uani 0.50 1 d PDU . .
O9 O 0.018(3) 0.7811(18) -0.4148(10) 0.037(3) Uani 0.50 1 d PDU . .
O10 O 0.259(2) 0.6550(18) -0.3928(11) 0.042(3) Uani 0.50 1 d PDU . .
O12 O 0.393(2) 0.392(2) 0.2489(10) 0.026(2) Uani 0.50 1 d PDU . .
O13 O 0.325(2) 0.4052(13) 0.1018(8) 0.035(2) Uani 0.50 1 d PDU . .
O14 O -0.261(2) 0.332(2) 0.1815(9) 0.029(3) Uani 0.50 1 d PDU . .
O15 O -0.243(2) 0.5376(16) 0.2449(10) 0.0281(19) Uani 0.50 1 d PDU . .
O16 O 0.1364(15) 0.5626(13) 0.2953(9) 0.0306(19) Uani 0.50 1 d PDU . .
O17 O 0.0662(16) 0.5277(15) 0.4177(9) 0.046(2) Uani 0.50 1 d PDU . .
O18 O -0.013(3) 0.230(2) 0.4326(10) 0.040(3) Uani 0.50 1 d PDU . .
O19 O -0.2749(19) 0.3176(18) 0.3775(11) 0.041(2) Uani 0.50 1 d PDU . .


_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
C3 C7 0.22(3) 3_565 ?
C3 C8 1.40(2) 3_565 ?
C3 N12 1.42(2) 3_565 ?
C3 N5 1.460(11) . ?
C3 C4 1.522(11) . ?
C3 H3A 0.9599 . ?
C3 H3B 0.9600 . ?
C4 C8 0.20(2) 3_565 ?
C4 N14 1.37(2) 3_565 ?
C4 N15 1.44(2) 3_565 ?
C4 N9 1.526(6) . ?
C4 N8 1.529(6) . ?
C4 N7 1.529(6) . ?
C4 N16 1.62(2) 3_565 ?
C4 C7 1.665(19) 3_565 ?
C7 C3 0.22(3) 3_565 ?
C7 N12 1.448(10) . ?
C7 N5 1.52(2) 3_565 ?
C7 C8 1.532(10) . ?
C7 C4 1.665(19) 3_565 ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C8 C4 0.20(2) 3_565 ?
C8 C3 1.40(2) 3_565 ?
C8 N9 1.44(2) 3_565 ?
C8 N15 1.514(6) . ?
C8 N14 1.526(6) . ?
C8 N16 1.529(6) . ?
C8 N8 1.61(2) 3_565 ?
C8 N7 1.68(2) 3_565 ?
N1 N2 0.486(11) 3_565 ?
N1 C5 0.969(16) 3_565 ?
N1 O1 1.242(18) . ?
N1 N2 1.247(6) . ?
N1 C1 1.439(10) . ?
N1 N1 1.66(2) 3_565 ?
N1 N10 1.814(9) 3_565 ?
N2 N1 0.486(11) 3_565 ?
N2 N2 0.92(3) 3_565 ?
N2 O1 1.345(16) 3_565 ?
N2 C5 1.384(12) . ?
N2 C5 1.760(10) 3_565 ?
N2 C1 1.881(15) 3_565 ?
O2 O11 0.553(8) 3_565 ?
O2 N11 1.332(15) 3_565 ?
O2 N3 1.372(6) . ?
O2 N4 1.385(8) . ?
N3 N10 0.577(7) 3_565 ?
N3 O11 0.836(8) 3_565 ?
N3 C1 1.289(8) . ?
N3 C5 1.703(9) 3_565 ?
C1 C5 0.512(8) 3_565 ?
C1 N10 1.027(13) 3_565 ?
C1 C6 1.261(17) 3_565 ?
C1 C2 1.422(10) . ?
C1 O11 1.646(8) 3_565 ?
C1 N11 1.786(12) 3_565 ?
C1 N2 1.881(15) 3_565 ?
C2 C6 0.353(18) 3_565 ?
C2 N11 0.969(17) 3_565 ?
C2 N4 1.295(9) . ?
C2 N5 1.371(19) . ?
C2 N12 1.515(17) 3_565 ?
C2 C5 1.681(16) 3_565 ?
N4 N11 0.437(13) 3_565 ?
N4 O11 1.601(12) 3_565 ?
N4 C6 1.638(16) 3_565 ?
N5 N12 0.19(3) 3_565 ?
N5 C6 1.300(18) 3_565 ?
N5 N6 1.427(9) . ?
N5 C7 1.52(2) 3_565 ?
N5 N13 1.55(2) 3_565 ?
N6 N13 0.232(19) 3_565 ?
N6 O13 1.13(2) 3_565 ?
N6 O4 1.202(10) . ?
N6 O3 1.223(10) . ?
N6 N12 1.31(2) 3_565 ?
N6 O12 1.448(18) 3_565 ?
N7 N14 0.17(2) 3_565 ?
N7 O14 1.11(3) 3_565 ?
N7 O15 1.20(2) 3_565 ?
N7 O5 1.213(11) . ?
N7 O6 1.218(10) . ?
N7 C8 1.68(2) 3_565 ?
N8 N15 0.16(4) 3_565 ?
N8 O16 1.09(2) 3_565 ?
N8 O17 1.23(3) 3_565 ?
N8 O8 1.236(11) . ?
N8 O7 1.238(11) . ?
N8 C8 1.61(2) 3_565 ?
N9 N16 0.11(3) 3_565 ?
N9 O10 1.217(11) . ?
N9 O9 1.220(11) . ?
N9 O19 1.21(3) 3_565 ?
N9 O18 1.31(3) 3_565 ?
N9 C8 1.44(2) 3_565 ?
O11 O2 0.553(8) 3_565 ?
O11 N3 0.836(8) 3_565 ?
O11 N10 1.367(6) . ?
O11 N11 1.391(9) . ?
O11 N4 1.601(12) 3_565 ?
O11 C1 1.646(8) 3_565 ?
N10 N3 0.577(7) 3_565 ?
N10 C1 1.027(13) 3_565 ?
N10 C5 1.308(8) . ?
N10 N1 1.814(9) 3_565 ?
C5 C1 0.512(8) 3_565 ?
C5 N1 0.969(16) 3_565 ?
C5 C6 1.429(10) . ?
C5 C2 1.681(16) 3_565 ?
C5 N3 1.703(9) 3_565 ?
C5 N2 1.760(10) 3_565 ?
C6 C2 0.353(18) 3_565 ?
C6 C1 1.261(17) 3_565 ?
C6 N11 1.286(9) . ?
C6 N5 1.300(18) 3_565 ?
C6 N12 1.452(17) . ?
C6 N4 1.638(16) 3_565 ?
N11 N4 0.437(13) 3_565 ?
N11 C2 0.969(17) 3_565 ?
N11 O2 1.332(15) 3_565 ?
N11 C1 1.786(12) 3_565 ?
N12 N5 0.19(3) 3_565 ?
N12 N6 1.31(2) 3_565 ?
N12 N13 1.415(9) . ?
N12 C3 1.42(2) 3_565 ?
N12 C2 1.515(17) 3_565 ?
N13 N6 0.232(19) 3_565 ?
N13 O3 0.999(19) 3_565 ?
N13 O12 1.217(10) . ?
N13 O13 1.237(10) . ?
N13 O4 1.339(19) 3_565 ?
N13 N5 1.55(2) 3_565 ?
N14 N7 0.17(2) 3_565 ?
N14 O15 1.214(10) . ?
N14 O14 1.218(9) . ?
N14 O6 1.26(2) 3_565 ?
N14 O5 1.33(2) 3_565 ?
N14 C4 1.37(2) 3_565 ?
N15 N8 0.16(4) 3_565 ?
N15 O17 1.182(10) . ?
N15 O16 1.195(11) . ?
N15 O8 1.21(2) 3_565 ?
N15 O7 1.37(2) 3_565 ?
N15 C4 1.44(2) 3_565 ?
N16 N9 0.11(3) 3_565 ?
N16 O9 1.14(3) 3_565 ?
N16 O10 1.22(3) 3_565 ?
N16 O18 1.217(10) . ?
N16 O19 1.227(12) . ?
N16 C4 1.62(2) 3_565 ?
O1 N2 1.345(16) 3_565 ?
O3 O12 0.31(3) 3_565 ?
O3 N13 0.999(19) 3_565 ?
O4 O13 0.40(2) 3_565 ?
O4 N13 1.339(19) 3_565 ?
O5 O14 0.14(4) 3_565 ?
O5 N14 1.33(2) 3_565 ?
O6 O15 0.32(3) 3_565 ?
O6 N14 1.26(2) 3_565 ?
O7 O16 0.407(19) 3_565 ?
O7 N15 1.37(2) 3_565 ?
O8 O17 0.409(19) 3_565 ?
O8 N15 1.21(2) 3_565 ?
O9 O18 0.29(4) 3_565 ?
O9 N16 1.14(3) 3_565 ?
O10 O19 0.36(3) 3_565 ?
O10 N16 1.22(3) 3_565 ?
O12 O3 0.31(3) 3_565 ?
O12 N6 1.448(18) 3_565 ?
O13 O4 0.40(2) 3_565 ?
O13 N6 1.13(2) 3_565 ?
O14 O5 0.14(4) 3_565 ?
O14 N7 1.11(3) 3_565 ?
O15 O6 0.32(3) 3_565 ?
O15 N7 1.20(2) 3_565 ?
O16 O7 0.407(19) 3_565 ?
O16 N8 1.09(2) 3_565 ?
O17 O8 0.409(19) 3_565 ?
O17 N8 1.23(3) 3_565 ?
O18 O9 0.29(4) 3_565 ?
O18 N9 1.31(3) 3_565 ?
O19 O10 0.36(3) 3_565 ?
O19 N9 1.21(3) 3_565 ?

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
C7 C3 C8 123(6) 3_565 3_565 ?
C7 C3 N12 94(6) 3_565 3_565 ?
C8 C3 N12 122.2(14) 3_565 3_565 ?
C7 C3 N5 101(7) 3_565 . ?
C8 C3 N5 119.1(12) 3_565 . ?
N12 C3 N5 7.4(10) 3_565 . ?
C7 C3 C4 127(6) 3_565 . ?
C8 C3 C4 6.0(8) 3_565 . ?
N12 C3 C4 116.4(14) 3_565 . ?
N5 C3 C4 113.1(12) . . ?
C7 C3 H3A 26.7 3_565 . ?
C8 C3 H3A 100.2 3_565 . ?
N12 C3 H3A 96.0 3_565 . ?
N5 C3 H3A 103.4 . . ?
C4 C3 H3A 102.9 . . ?
C7 C3 H3B 85.3 3_565 . ?
C8 C3 H3B 112.7 3_565 . ?
N12 C3 H3B 113.7 3_565 . ?
N5 C3 H3B 111.4 . . ?
C4 C3 H3B 116.2 . . ?
H3A C3 H3B 108.4 . . ?
C8 C4 N14 139(7) 3_565 3_565 ?
C8 C4 N15 108(6) 3_565 3_565 ?
N14 C4 N15 113.6(15) 3_565 3_565 ?
C8 C4 C3 48(6) 3_565 . ?
N14 C4 C3 110.6(11) 3_565 . ?
N15 C4 C3 113.6(14) 3_565 . ?
C8 C4 N9 61(7) 3_565 . ?
N14 C4 N9 107.6(11) 3_565 . ?
N15 C4 N9 104.9(17) 3_565 . ?
C3 C4 N9 105.9(12) . . ?
C8 C4 N8 112(6) 3_565 . ?
N14 C4 N8 109.1(13) 3_565 . ?
N15 C4 N8 5.0(18) 3_565 . ?
C3 C4 N8 114.6(13) . . ?
N9 C4 N8 108.8(15) . . ?
C8 C4 N7 137(6) 3_565 . ?
N14 C4 N7 2.3(12) 3_565 . ?
N15 C4 N7 115.8(14) 3_565 . ?
C3 C4 N7 110.0(10) . . ?
N9 C4 N7 105.7(11) . . ?
N8 C4 N7 111.2(13) . . ?
C8 C4 N16 60(6) 3_565 3_565 ?
N14 C4 N16 109.6(12) 3_565 3_565 ?
N15 C4 N16 103.7(16) 3_565 3_565 ?
C3 C4 N16 105.0(13) . 3_565 ?
N9 C4 N16 2.1(15) . 3_565 ?
N8 C4 N16 107.8(15) . 3_565 ?
N7 C4 N16 107.8(12) . 3_565 ?
C8 C4 C7 44(6) 3_565 3_565 ?
N14 C4 C7 116.7(10) 3_565 3_565 ?
N15 C4 C7 109.1(14) 3_565 3_565 ?
C3 C4 C7 6.2(11) . 3_565 ?
N9 C4 C7 103.8(12) . 3_565 ?
N8 C4 C7 110.5(13) . 3_565 ?
N7 C4 C7 116.1(9) . 3_565 ?
N16 C4 C7 102.7(12) 3_565 3_565 ?
C3 C7 N12 78(6) 3_565 . ?
C3 C7 N5 71(6) 3_565 3_565 ?
N12 C7 N5 6.9(9) . 3_565 ?
C3 C7 C8 50(6) 3_565 . ?
N12 C7 C8 111.6(11) . . ?
N5 C7 C8 107.9(13) 3_565 . ?
C3 C7 C4 47(6) 3_565 3_565 ?
N12 C7 C4 106.5(10) . 3_565 ?
N5 C7 C4 102.8(12) 3_565 3_565 ?
C8 C7 C4 5.1(8) . 3_565 ?
C3 C7 H7A 75.7 3_565 . ?
N12 C7 H7A 104.8 . . ?
N5 C7 H7A 100.4 3_565 . ?
C8 C7 H7A 101.4 . . ?
C4 C7 H7A 103.2 3_565 . ?
C3 C7 H7B 164.1 3_565 . ?
N12 C7 H7B 115.3 . . ?
N5 C7 H7B 122.1 3_565 . ?
C8 C7 H7B 114.2 . . ?
C4 C7 H7B 117.7 3_565 . ?
H7A C7 H7B 108.0 . . ?
C4 C8 C3 126(7) 3_565 3_565 ?
C4 C8 N9 112(7) 3_565 3_565 ?
C3 C8 N9 117.8(15) 3_565 3_565 ?
C4 C8 N15 65(6) 3_565 . ?
C3 C8 N15 116.8(14) 3_565 . ?
N9 C8 N15 105.6(16) 3_565 . ?
C4 C8 N14 36(6) 3_565 . ?
C3 C8 N14 108.9(10) 3_565 . ?
N9 C8 N14 104.1(12) 3_565 . ?
N15 C8 N14 101.8(12) . . ?
C4 C8 N16 114(7) 3_565 . ?
C3 C8 N16 116.6(13) 3_565 . ?
N9 C8 N16 2.5(14) 3_565 . ?
N15 C8 N16 104.8(15) . . ?
N14 C8 N16 106.6(10) . . ?
C4 C8 C7 131(7) 3_565 . ?
C3 C8 C7 7.1(12) 3_565 . ?
N9 C8 C7 115.4(13) 3_565 . ?
N15 C8 C7 112.7(13) . . ?
N14 C8 C7 115.9(9) . . ?
N16 C8 C7 113.9(12) . . ?
C4 C8 N8 61(6) 3_565 3_565 ?
C3 C8 N8 116.8(14) 3_565 3_565 ?
N9 C8 N8 108.7(17) 3_565 3_565 ?
N15 C8 N8 4.4(16) . 3_565 ?
N14 C8 N8 97.8(13) . 3_565 ?
N16 C8 N8 108.1(16) . 3_565 ?
C7 C8 N8 113.2(13) . 3_565 ?
C4 C8 N7 39(6) 3_565 3_565 ?
C3 C8 N7 108.3(10) 3_565 3_565 ?
N9 C8 N7 102.5(12) 3_565 3_565 ?
N15 C8 N7 104.1(13) . 3_565 ?
N14 C8 N7 2.5(11) . 3_565 ?
N16 C8 N7 105.0(10) . 3_565 ?
C7 C8 N7 115.3(10) . 3_565 ?
N8 C8 N7 100.2(13) 3_565 3_565 ?
N2 N1 C5 142(5) 3_565 3_565 ?
N2 N1 O1 91(4) 3_565 . ?
C5 N1 O1 125.0(12) 3_565 . ?
N2 N1 N2 38(4) 3_565 . ?
C5 N1 N2 104.5(11) 3_565 . ?
O1 N1 N2 129.8(6) . . ?
N2 N1 C1 151(5) 3_565 . ?
C5 N1 C1 9.9(9) 3_565 . ?
O1 N1 C1 116.2(8) . . ?
N2 N1 C1 113.8(7) . . ?
N2 N1 N1 28(3) 3_565 3_565 ?
C5 N1 N1 115(2) 3_565 3_565 ?
O1 N1 N1 119.3(13) . 3_565 ?
N2 N1 N1 10.5(12) . 3_565 ?
C1 N1 N1 124.2(17) . 3_565 ?
N2 N1 N10 169(3) 3_565 3_565 ?
C5 N1 N10 44.3(6) 3_565 3_565 ?
O1 N1 N10 86.6(7) . 3_565 ?
N2 N1 N10 141.9(7) . 3_565 ?
C1 N1 N10 34.4(5) . 3_565 ?
N1 N1 N10 151.8(17) 3_565 3_565 ?
N1 N2 N2 122(6) 3_565 3_565 ?
N1 N2 N1 142(4) 3_565 . ?
N2 N2 N1 19.2(16) 3_565 . ?
N1 N2 O1 67(4) 3_565 3_565 ?
N2 N2 O1 170(2) 3_565 3_565 ?
N1 N2 O1 151.0(7) . 3_565 ?
N1 N2 C5 26(4) 3_565 . ?
N2 N2 C5 98(2) 3_565 . ?
N1 N2 C5 116.8(8) . . ?
O1 N2 C5 92.1(6) 3_565 . ?
N1 N2 C5 171(4) 3_565 3_565 ?
N2 N2 C5 51.2(10) 3_565 3_565 ?
N1 N2 C5 32.2(7) . 3_565 ?
O1 N2 C5 118.9(12) 3_565 3_565 ?
C5 N2 C5 148.9(12) . 3_565 ?
N1 N2 C1 21(4) 3_565 3_565 ?
N2 N2 C1 102(2) 3_565 3_565 ?
N1 N2 C1 120.7(8) . 3_565 ?
O1 N2 C1 88.3(4) 3_565 3_565 ?
C5 N2 C1 4.4(6) . 3_565 ?
C5 N2 C1 152.7(14) 3_565 3_565 ?
O11 O2 N11 84.4(14) 3_565 3_565 ?
O11 O2 N3 11.1(13) 3_565 . ?
N11 O2 N3 93.3(7) 3_565 . ?
O11 O2 N4 102.7(14) 3_565 . ?
N11 O2 N4 18.4(6) 3_565 . ?
N3 O2 N4 111.3(6) . . ?
N10 N3 O11 150(2) 3_565 3_565 ?
N10 N3 C1 50.9(14) 3_565 . ?
O11 N3 C1 99.4(8) 3_565 . ?
N10 N3 O2 155.6(17) 3_565 . ?
O11 N3 O2 7.3(8) 3_565 . ?
C1 N3 O2 104.7(7) . . ?
N10 N3 C5 39.3(12) 3_565 3_565 ?
O11 N3 C5 111.0(9) 3_565 3_565 ?
C1 N3 C5 11.7(6) . 3_565 ?
O2 N3 C5 116.3(7) . 3_565 ?
C5 C1 N10 112(2) 3_565 3_565 ?
C5 C1 C6 98(2) 3_565 3_565 ?
N10 C1 C6 149.6(9) 3_565 3_565 ?
C5 C1 N3 138(2) 3_565 . ?
N10 C1 N3 25.8(5) 3_565 . ?
C6 C1 N3 123.7(8) 3_565 . ?
C5 C1 C2 112(2) 3_565 . ?
N10 C1 C2 136.1(8) 3_565 . ?
C6 C1 C2 13.5(8) 3_565 . ?
N3 C1 C2 110.3(7) . . ?
C5 C1 N1 19(2) 3_565 . ?
N10 C1 N1 93.2(8) 3_565 . ?
C6 C1 N1 117.2(9) 3_565 . ?
N3 C1 N1 119.0(8) . . ?
C2 C1 N1 130.7(8) . . ?
C5 C1 O11 168(2) 3_565 3_565 ?
N10 C1 O11 55.9(4) 3_565 3_565 ?
C6 C1 O11 93.7(7) 3_565 3_565 ?
N3 C1 O11 30.1(4) . 3_565 ?
C2 C1 O11 80.3(6) . 3_565 ?
N1 C1 O11 149.0(8) . 3_565 ?
C5 C1 N11 145(2) 3_565 3_565 ?
N10 C1 N11 103.5(6) 3_565 3_565 ?
C6 C1 N11 46.1(5) 3_565 3_565 ?
N3 C1 N11 77.7(6) . 3_565 ?
C2 C1 N11 32.7(7) . 3_565 ?
N1 C1 N11 163.0(8) . 3_565 ?
O11 C1 N11 47.6(4) 3_565 3_565 ?
C5 C1 N2 12.1(17) 3_565 3_565 ?
N10 C1 N2 99.9(10) 3_565 3_565 ?
C6 C1 N2 110.5(8) 3_565 3_565 ?
N3 C1 N2 125.7(9) . 3_565 ?
C2 C1 N2 123.9(8) . 3_565 ?
N1 C1 N2 7.1(11) . 3_565 ?
O11 C1 N2 155.8(9) 3_565 3_565 ?
N11 C1 N2 156.6(8) 3_565 3_565 ?
C6 C2 N11 150(4) 3_565 3_565 ?
C6 C2 N4 164(4) 3_565 . ?
N11 C2 N4 14.9(9) 3_565 . ?
C6 C2 N5 71(3) 3_565 . ?
N11 C2 N5 138.6(14) 3_565 . ?
N4 C2 N5 124.6(11) . . ?
C6 C2 C1 56(3) 3_565 . ?
N11 C2 C1 94.8(11) 3_565 . ?
N4 C2 C1 108.3(8) . . ?
N5 C2 C1 126.7(11) . . ?
C6 C2 N12 73(3) 3_565 3_565 ?
N11 C2 N12 135.9(12) 3_565 3_565 ?
N4 C2 N12 122.5(10) . 3_565 ?
N5 C2 N12 5.0(14) . 3_565 ?
C1 C2 N12 129.1(10) . 3_565 ?
C6 C2 C5 40(3) 3_565 3_565 ?
N11 C2 C5 111.2(12) 3_565 3_565 ?
N4 C2 C5 124.7(9) . 3_565 ?
N5 C2 C5 110.3(10) . 3_565 ?
C1 C2 C5 16.4(4) . 3_565 ?
N12 C2 C5 112.7(9) 3_565 3_565 ?
N11 N4 C2 35(3) 3_565 . ?
N11 N4 O2 74(2) 3_565 . ?
C2 N4 O2 105.3(7) . . ?
N11 N4 O11 54(2) 3_565 3_565 ?
C2 N4 O11 85.8(6) . 3_565 ?
O2 N4 O11 19.7(3) . 3_565 ?
N11 N4 C6 31(3) 3_565 3_565 ?
C2 N4 C6 3.3(9) . 3_565 ?
O2 N4 C6 102.0(6) . 3_565 ?
O11 N4 C6 82.6(6) 3_565 3_565 ?
N12 N5 C6 140(10) 3_565 3_565 ?
N12 N5 C2 136(10) 3_565 . ?
C6 N5 C2 14.9(8) 3_565 . ?
N12 N5 N6 48(7) 3_565 . ?
C6 N5 N6 107.5(11) 3_565 . ?
C2 N5 N6 116.4(12) . . ?
N12 N5 C3 73(7) 3_565 . ?
C6 N5 C3 129.1(13) 3_565 . ?
C2 N5 C3 115.8(13) . . ?
N6 N5 C3 119.4(12) . . ?
N12 N5 C7 65(7) 3_565 3_565 ?
C6 N5 C7 133.1(14) 3_565 3_565 ?
C2 N5 C7 118.9(13) . 3_565 ?
N6 N5 C7 112.3(12) . 3_565 ?
C3 N5 C7 8.3(11) . 3_565 ?
N12 N5 N13 41(7) 3_565 3_565 ?
C6 N5 N13 114.6(13) 3_565 3_565 ?
C2 N5 N13 122.7(13) . 3_565 ?
N6 N5 N13 7.5(7) . 3_565 ?
C3 N5 N13 111.9(12) . 3_565 ?
C7 N5 N13 104.9(12) 3_565 3_565 ?
N13 N6 O13 113(6) 3_565 3_565 ?
N13 N6 O4 122(6) 3_565 . ?
O13 N6 O4 19.2(10) 3_565 . ?
N13 N6 O3 13(6) 3_565 . ?
O13 N6 O3 114.8(14) 3_565 . ?
O4 N6 O3 127.4(13) . . ?
N13 N6 N12 113(6) 3_565 3_565 ?
O13 N6 N12 133.3(14) 3_565 3_565 ?
O4 N6 N12 121.7(12) . 3_565 ?
O3 N6 N12 110.6(13) . 3_565 ?
N13 N6 N5 119(6) 3_565 . ?
O13 N6 N5 127.4(13) 3_565 . ?
O4 N6 N5 116.7(9) . . ?
O3 N6 N5 115.9(10) . . ?
N12 N6 N5 6.2(13) 3_565 . ?
N13 N6 O12 6(6) 3_565 3_565 ?
O13 N6 O12 117.1(16) 3_565 3_565 ?
O4 N6 O12 126.8(14) . 3_565 ?
O3 N6 O12 9.1(16) . 3_565 ?
N12 N6 O12 109.4(12) 3_565 3_565 ?
N5 N6 O12 115.2(14) . 3_565 ?
N14 N7 O14 129(9) 3_565 3_565 ?
N14 N7 O15 89(9) 3_565 3_565 ?
O14 N7 O15 140.4(18) 3_565 3_565 ?
N14 N7 O5 130(9) 3_565 . ?
O14 N7 O5 5(2) 3_565 . ?
O15 N7 O5 140.4(15) 3_565 . ?
N14 N7 O6 100(9) 3_565 . ?
O14 N7 O6 127.0(15) 3_565 . ?
O15 N7 O6 15.0(13) 3_565 . ?
O5 N7 O6 127.8(12) . . ?
N14 N7 C4 20(10) 3_565 . ?
O14 N7 C4 115.7(15) 3_565 . ?
O15 N7 C4 103.8(15) 3_565 . ?
O5 N7 C4 115.6(9) . . ?
O6 N7 C4 116.3(10) . . ?
N14 N7 C8 24(9) 3_565 3_565 ?
O14 N7 C8 111.4(15) 3_565 3_565 ?
O15 N7 C8 108.2(15) 3_565 3_565 ?
O5 N7 C8 111.2(11) . 3_565 ?
O6 N7 C8 120.9(11) . 3_565 ?
C4 N7 C8 4.6(7) . 3_565 ?
N15 N8 O16 132(10) 3_565 3_565 ?
N15 N8 O17 68(9) 3_565 3_565 ?
O16 N8 O17 123.1(18) 3_565 3_565 ?
N15 N8 O8 77(10) 3_565 . ?
O16 N8 O8 129.9(15) 3_565 . ?
O17 N8 O8 19.1(9) 3_565 . ?
N15 N8 O7 145(10) 3_565 . ?
O16 N8 O7 18.7(10) 3_565 . ?
O17 N8 O7 133.1(14) 3_565 . ?
O8 N8 O7 132.5(12) . . ?
N15 N8 C4 54(10) 3_565 . ?
O16 N8 C4 116.8(15) 3_565 . ?
O17 N8 C4 115.1(15) 3_565 . ?
O8 N8 C4 113.2(10) . . ?
O7 N8 C4 111.6(9) . . ?
N15 N8 C8 49(10) 3_565 3_565 ?
O16 N8 C8 117.3(16) 3_565 3_565 ?
O17 N8 C8 111.7(16) 3_565 3_565 ?
O8 N8 C8 111.9(11) . 3_565 ?
O7 N8 C8 114.3(11) . 3_565 ?
C4 N8 C8 6.4(7) . 3_565 ?
N16 N9 O10 90(10) 3_565 . ?
N16 N9 O9 39(10) 3_565 . ?
O10 N9 O9 126.7(14) . . ?
N16 N9 O19 94(10) 3_565 3_565 ?
O10 N9 O19 16.9(13) . 3_565 ?
O9 N9 O19 126(2) . 3_565 ?
N16 N9 O18 29(10) 3_565 3_565 ?
O10 N9 O18 118.9(19) . 3_565 ?
O9 N9 O18 12.3(18) . 3_565 ?
O19 N9 O18 121.8(17) 3_565 3_565 ?
N16 N9 C8 142(10) 3_565 3_565 ?
O10 N9 C8 124.2(13) . 3_565 ?
O9 N9 C8 108.9(12) . 3_565 ?
O19 N9 C8 123.2(17) 3_565 3_565 ?
O18 N9 C8 114.9(18) 3_565 3_565 ?
N16 N9 C4 147(10) 3_565 . ?
O10 N9 C4 117.4(11) . . ?
O9 N9 C4 115.5(10) . . ?
O19 N9 C4 117.2(16) 3_565 . ?
O18 N9 C4 121.0(17) 3_565 . ?
C8 N9 C4 6.8(8) 3_565 . ?
O2 O11 N3 162(2) 3_565 3_565 ?
O2 O11 N10 169(2) 3_565 . ?
N3 O11 N10 12.2(7) 3_565 . ?
O2 O11 N11 72.3(15) 3_565 . ?
N3 O11 N11 122.0(8) 3_565 . ?
N10 O11 N11 109.9(6) . . ?
O2 O11 N4 57.6(12) 3_565 3_565 ?
N3 O11 N4 135.8(8) 3_565 3_565 ?
N10 O11 N4 123.9(7) . 3_565 ?
N11 O11 N4 14.8(6) . 3_565 ?
O2 O11 C1 141.5(17) 3_565 3_565 ?
N3 O11 C1 50.6(5) 3_565 3_565 ?
N10 O11 C1 38.5(5) . 3_565 ?
N11 O11 C1 71.4(6) . 3_565 ?
N4 O11 C1 85.5(6) 3_565 3_565 ?
N3 N10 C1 103.3(18) 3_565 3_565 ?
N3 N10 C5 124.5(16) 3_565 . ?
C1 N10 C5 21.3(6) 3_565 . ?
N3 N10 O11 17.8(13) 3_565 . ?
C1 N10 O11 85.6(7) 3_565 . ?
C5 N10 O11 106.9(6) . . ?
N3 N10 N1 155.6(18) 3_565 3_565 ?
C1 N10 N1 52.4(6) 3_565 3_565 ?
C5 N10 N1 31.1(7) . 3_565 ?
O11 N10 N1 138.0(8) . 3_565 ?
C1 C5 N1 151(3) 3_565 3_565 ?
C1 C5 N10 46.7(19) 3_565 . ?
N1 C5 N10 104.6(11) 3_565 . ?
C1 C5 N2 163(2) 3_565 . ?
N1 C5 N2 12.6(14) 3_565 . ?
N10 C5 N2 116.8(7) . . ?
C1 C5 C6 61(2) 3_565 . ?
N1 C5 C6 147.6(11) 3_565 . ?
N10 C5 C6 107.5(6) . . ?
N2 C5 C6 135.7(8) . . ?
C1 C5 C2 51.7(18) 3_565 3_565 ?
N1 C5 C2 156.7(12) 3_565 3_565 ?
N10 C5 C2 98.4(6) . 3_565 ?
N2 C5 C2 144.8(8) . 3_565 ?
C6 C5 C2 9.2(8) . 3_565 ?
C1 C5 N3 30.5(17) 3_565 3_565 ?
N1 C5 N3 120.8(13) 3_565 3_565 ?
N10 C5 N3 16.2(5) . 3_565 ?
N2 C5 N3 132.9(8) . 3_565 ?
C6 C5 N3 91.3(6) . 3_565 ?
C2 C5 N3 82.2(5) 3_565 3_565 ?
C1 C5 N2 162(3) 3_565 3_565 ?
N1 C5 N2 43.3(5) 3_565 3_565 ?
N10 C5 N2 141.3(8) . 3_565 ?
N2 C5 N2 31.1(12) . 3_565 ?
C6 C5 N2 108.0(9) . 3_565 ?
C2 C5 N2 116.3(10) 3_565 3_565 ?
N3 C5 N2 154.6(8) 3_565 3_565 ?
C2 C6 C1 110(4) 3_565 3_565 ?
C2 C6 N11 22(3) 3_565 . ?
C1 C6 N11 89.0(7) 3_565 . ?
C2 C6 N5 94(4) 3_565 3_565 ?
C1 C6 N5 154.2(13) 3_565 3_565 ?
N11 C6 N5 116.0(12) . 3_565 ?
C2 C6 C5 131(4) 3_565 . ?
C1 C6 C5 20.8(4) 3_565 . ?
N11 C6 C5 109.8(8) . . ?
N5 C6 C5 133.8(11) 3_565 . ?
C2 C6 N12 94(4) 3_565 . ?
C1 C6 N12 155.9(11) 3_565 . ?
N11 C6 N12 115.1(11) . . ?
N5 C6 N12 4.9(13) 3_565 . ?
C5 C6 N12 135.1(10) . . ?
C2 C6 N4 12(3) 3_565 3_565 ?
C1 C6 N4 98.1(8) 3_565 3_565 ?
N11 C6 N4 10.2(7) . 3_565 ?
N5 C6 N4 106.3(10) 3_565 3_565 ?
C5 C6 N4 118.8(8) . 3_565 ?
N12 C6 N4 105.8(9) . 3_565 ?
N4 N11 C2 130(3) 3_565 3_565 ?
N4 N11 C6 138(3) 3_565 . ?
C2 N11 C6 7.9(12) 3_565 . ?
N4 N11 O2 88(3) 3_565 3_565 ?
C2 N11 O2 135.2(12) 3_565 3_565 ?
C6 N11 O2 128.3(8) . 3_565 ?
N4 N11 O11 111(3) 3_565 . ?
C2 N11 O11 113.3(10) 3_565 . ?
C6 N11 O11 105.8(7) . . ?
O2 N11 O11 23.3(4) 3_565 . ?
N4 N11 C1 161(4) 3_565 3_565 ?
C2 N11 C1 52.5(7) 3_565 3_565 ?
C6 N11 C1 44.9(7) . 3_565 ?
O2 N11 C1 83.7(6) 3_565 3_565 ?
O11 N11 C1 60.9(5) . 3_565 ?
N5 N12 N6 126(8) 3_565 3_565 ?
N5 N12 N13 134(8) 3_565 . ?
N6 N12 N13 8.7(8) 3_565 . ?
N5 N12 C3 99(7) 3_565 3_565 ?
N6 N12 C3 132.5(14) 3_565 3_565 ?
N13 N12 C3 123.8(12) . 3_565 ?
N5 N12 C7 108(7) 3_565 . ?
N6 N12 C7 125.1(12) 3_565 . ?
N13 N12 C7 116.5(10) . . ?
C3 N12 C7 8.9(12) 3_565 . ?
N5 N12 C6 35(9) 3_565 . ?
N6 N12 C6 105.8(11) 3_565 . ?
N13 N12 C6 114.1(10) . . ?
C3 N12 C6 120.8(13) 3_565 . ?
C7 N12 C6 126.3(11) . . ?
N5 N12 C2 39(10) 3_565 3_565 ?
N6 N12 C2 114.6(12) 3_565 3_565 ?
N13 N12 C2 122.4(11) . 3_565 ?
C3 N12 C2 109.8(12) 3_565 3_565 ?
C7 N12 C2 114.2(11) . 3_565 ?
C6 N12 C2 13.5(7) . 3_565 ?
N6 N13 O3 164(8) 3_565 3_565 ?
N6 N13 O12 173(7) 3_565 . ?
O3 N13 O12 11.3(19) 3_565 . ?
N6 N13 O13 57(5) 3_565 . ?
O3 N13 O13 124.3(16) 3_565 . ?
O12 N13 O13 127.7(12) . . ?
N6 N13 O4 50(5) 3_565 3_565 ?
O3 N13 O4 136.4(19) 3_565 3_565 ?
O12 N13 O4 136.2(14) . 3_565 ?
O13 N13 O4 17.1(9) . 3_565 ?
N6 N13 N12 58(5) 3_565 . ?
O3 N13 N12 118.1(17) 3_565 . ?
O12 N13 N12 117.3(10) . . ?
O13 N13 N12 114.7(9) . . ?
O4 N13 N12 105.4(11) 3_565 . ?
N6 N13 N5 53(5) 3_565 3_565 ?
O3 N13 N5 122.0(16) 3_565 3_565 ?
O12 N13 N5 121.8(13) . 3_565 ?
O13 N13 N5 110.0(12) . 3_565 ?
O4 N13 N5 101.3(11) 3_565 3_565 ?
N12 N13 N5 5.1(12) . 3_565 ?
N7 N14 O15 83(9) 3_565 . ?
N7 N14 O14 45(8) 3_565 . ?
O15 N14 O14 127.0(12) . . ?
N7 N14 O6 73(8) 3_565 3_565 ?
O15 N14 O6 14.6(13) . 3_565 ?
O14 N14 O6 114.5(15) . 3_565 ?
N7 N14 O5 44(8) 3_565 3_565 ?
O15 N14 O5 127.2(14) . 3_565 ?
O14 N14 O5 4.3(19) . 3_565 ?
O6 N14 O5 115.4(15) 3_565 3_565 ?
N7 N14 C4 158(10) 3_565 3_565 ?
O15 N14 C4 113.1(11) . 3_565 ?
O14 N14 C4 119.8(12) . 3_565 ?
O6 N14 C4 125.6(16) 3_565 3_565 ?
O5 N14 C4 119.0(14) 3_565 3_565 ?
N7 N14 C8 154(10) 3_565 . ?
O15 N14 C8 117.7(8) . . ?
O14 N14 C8 115.1(9) . . ?
O6 N14 C8 130.3(15) 3_565 . ?
O5 N14 C8 114.2(13) 3_565 . ?
C4 N14 C8 4.8(8) 3_565 . ?
N8 N15 O17 105(10) 3_565 . ?
N8 N15 O16 43(10) 3_565 . ?
O17 N15 O16 118.1(14) . . ?
N8 N15 O8 96(10) 3_565 3_565 ?
O17 N15 O8 19.6(9) . 3_565 ?
O16 N15 O8 122.0(14) . 3_565 ?
N8 N15 O7 31(10) 3_565 3_565 ?
O17 N15 O7 125.2(14) . 3_565 ?
O16 N15 O7 16.5(9) . 3_565 ?
O8 N15 O7 122.6(18) 3_565 3_565 ?
N8 N15 C4 121(10) 3_565 3_565 ?
O17 N15 C4 125.3(13) . 3_565 ?
O16 N15 C4 115.7(12) . 3_565 ?
O8 N15 C4 121.1(16) 3_565 3_565 ?
O7 N15 C4 109.2(14) 3_565 3_565 ?
N8 N15 C8 127(10) 3_565 . ?
O17 N15 C8 122.0(10) . . ?
O16 N15 C8 117.4(10) . . ?
O8 N15 C8 120.5(14) 3_565 . ?
O7 N15 C8 112.8(13) 3_565 . ?
C4 N15 C8 7.1(8) 3_565 . ?
N9 N16 O9 138(10) 3_565 3_565 ?
N9 N16 O10 85(10) 3_565 3_565 ?
O9 N16 O10 134.8(19) 3_565 3_565 ?
N9 N16 O18 148(10) 3_565 . ?
O9 N16 O18 13.4(19) 3_565 . ?
O10 N16 O18 126.4(17) 3_565 . ?
N9 N16 O19 81(10) 3_565 . ?
O9 N16 O19 132.9(19) 3_565 . ?
O10 N16 O19 16.8(13) 3_565 . ?
O18 N16 O19 129.1(13) . . ?
N9 N16 C8 35(10) 3_565 . ?
O9 N16 C8 108.1(17) 3_565 . ?
O10 N16 C8 117.1(17) 3_565 . ?
O18 N16 C8 114.9(10) . . ?
O19 N16 C8 115.7(11) . . ?
N9 N16 C4 31(10) 3_565 3_565 ?
O9 N16 C4 114.2(18) 3_565 3_565 ?
O10 N16 C4 110.9(17) 3_565 3_565 ?
O18 N16 C4 120.6(12) . 3_565 ?
O19 N16 C4 110.3(12) . 3_565 ?
C8 N16 C4 6.3(7) . 3_565 ?
N1 O1 N2 21.2(7) . 3_565 ?
O12 O3 N13 129(8) 3_565 3_565 ?
O12 O3 N6 132(7) 3_565 . ?
N13 O3 N6 3.1(15) 3_565 . ?
O13 O4 N6 70(3) 3_565 . ?
O13 O4 N13 67(3) 3_565 3_565 ?
N6 O4 N13 8.5(9) . 3_565 ?
O14 O5 N7 41(10) 3_565 . ?
O14 O5 N14 40(10) 3_565 3_565 ?
N7 O5 N14 5.5(10) . 3_565 ?
O15 O6 N7 80(5) 3_565 . ?
O15 O6 N14 75(4) 3_565 3_565 ?
N7 O6 N14 7.5(12) . 3_565 ?
O16 O7 N8 59(4) 3_565 . ?
O16 O7 N15 57(3) 3_565 3_565 ?
N8 O7 N15 4(2) . 3_565 ?
O17 O8 N15 76(4) 3_565 3_565 ?
O17 O8 N8 80(4) 3_565 . ?
N15 O8 N8 7.2(19) 3_565 . ?
O18 O9 N16 99(8) 3_565 3_565 ?
O18 O9 N9 102(7) 3_565 . ?
N16 O9 N9 3(2) 3_565 . ?
O19 O10 N16 82(5) 3_565 3_565 ?
O19 O10 N9 81(5) 3_565 . ?
N16 O10 N9 5.1(14) 3_565 . ?
O3 O12 N13 39(6) 3_565 . ?
O3 O12 N6 39(6) 3_565 3_565 ?
N13 O12 N6 1.1(11) . 3_565 ?
O4 O13 N6 91(3) 3_565 3_565 ?
O4 O13 N13 96(4) 3_565 . ?
N6 O13 N13 9.9(10) 3_565 . ?
O5 O14 N7 135(10) 3_565 3_565 ?
O5 O14 N14 136(10) 3_565 . ?
N7 O14 N14 6.1(11) 3_565 . ?
O6 O15 N7 85(5) 3_565 3_565 ?
O6 O15 N14 90(5) 3_565 . ?
N7 O15 N14 7.9(12) 3_565 . ?
O7 O16 N8 102(4) 3_565 3_565 ?
O7 O16 N15 107(4) 3_565 . ?
N8 O16 N15 6(3) 3_565 . ?
O8 O17 N15 84(4) 3_565 . ?
O8 O17 N8 81(4) 3_565 3_565 ?
N15 O17 N8 7.0(17) . 3_565 ?
O9 O18 N16 67(7) 3_565 . ?
O9 O18 N9 66(6) 3_565 3_565 ?
N16 O18 N9 2.5(15) . 3_565 ?
O10 O19 N9 82(5) 3_565 3_565 ?
O10 O19 N16 81(5) 3_565 . ?
N9 O19 N16 5.0(13) 3_565 . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.90
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.046
