# 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 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1938394'
loop_
_audit_author_name
_audit_author_address
'Elizaveta Melnikova' 'INEOS RAS'
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_audit_creation_date             2019-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C8 H10 N16 O8'
_chemical_formula_sum            'C8 H10 N16 O8'
_chemical_formula_weight         458.27
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   21.810(2)
_cell_length_b                   6.0891(6)
_cell_length_c                   15.2289(16)
_cell_angle_alpha                90
_cell_angle_beta                 125.743(2)
_cell_angle_gamma                90
_cell_volume                     1641.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1879
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.30
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0677 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8790.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.8542
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             936.5075
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10816
_diffrn_reflns_theta_full        30.4506
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         2.30
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -30
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                1836
_reflns_number_total             2493
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.3735
_refine_diff_density_min         -0.3846
_refine_diff_density_rms         0.0789
_refine_ls_d_res_high            0.7012
_refine_ls_d_res_low             8.8510
_refine_ls_goodness_of_fit_ref   1.0177
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.0177
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+0.4431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1224
_olex2_refinement_description    
;
;
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_refinement_flags_posn
O4 O 0.41915(7) 0.4861(2) 0.42020(9) 0.0339(3) Uani 1.000000 .
O3 O 0.45583(7) 0.15739(19) 0.41402(10) 0.0378(3) Uani 1.000000 .
O1 O 0.69466(6) 0.4808(2) 0.53132(10) 0.0418(3) Uani 1.000000 .
N1 N 0.58433(7) 0.4294(2) 0.37388(9) 0.0233(3) Uani 1.000000 .
N8 N 0.44618(7) 0.3526(2) 0.39129(9) 0.0254(3) Uani 1.000000 .
N2 N 0.56859(7) 0.77032(19) 0.27927(10) 0.0223(3) Uani 1.000000 .
N3 N 0.46336(7) 0.42913(19) 0.32275(10) 0.0223(3) Uani 1.000000 .
O2 O 0.64492(8) 0.1543(2) 0.48996(11) 0.0498(4) Uani 1.000000 .
N7 N 0.64508(7) 0.3501(2) 0.47280(10) 0.0300(3) Uani 1.000000 .
N5 N 0.73547(8) 0.6459(3) 0.30986(12) 0.0358(3) Uani 1.000000 .
N4 N 0.68851(8) 0.6239(3) 0.32906(13) 0.0404(4) Uani 1.000000 .
C1 C 0.51513(8) 0.3026(2) 0.31175(11) 0.0202(3) Uani 1.000000 .
C3 C 0.56463(8) 0.6660(2) 0.36093(12) 0.0222(3) Uani 1.000000 .
C5 C 0.51937(8) 0.6667(2) 0.17517(12) 0.0217(3) Uani 1.000000 .
C7 C 0.64378(9) 0.8243(3) 0.31105(15) 0.0310(4) Uani 1.000000 .
N6 N 0.78020(11) 0.6472(3) 0.29511(18) 0.0611(5) Uani 1.000000 .
H3 H 0.5965(10) 0.741(3) 0.4273(14) 0.026(4) Uiso 1.000000 .
H1 H 0.5221(9) 0.152(3) 0.3377(13) 0.023(4) Uiso 1.000000 .
H5 H 0.5219(10) 0.737(3) 0.1224(14) 0.025(4) Uiso 1.000000 .
H7a H 0.6393(9) 0.913(3) 0.2539(14) 0.029(4) Uiso 1.000000 .
H7b H 0.6675(11) 0.901(3) 0.3784(16) 0.035(5) Uiso 1.000000 .


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
O4 N8 1.2267(17) . ?
O3 N8 1.2216(17) . ?
O1 N7 1.2127(18) . ?
N1 N7 1.3878(16) . ?
N1 C1 1.4492(18) . ?
N1 C3 1.4835(18) . ?
N8 N3 1.3799(16) . ?
N2 C3 1.4431(19) . ?
N2 C5 1.4406(18) . ?
N2 C7 1.4507(19) . ?
N3 C1 1.4551(18) . ?
N3 C5 1.4907(18) 2_655 ?
O2 N7 1.2210(19) . ?
N5 N4 1.2258(19) . ?
N5 N6 1.122(2) . ?
N4 C7 1.484(2) . ?
C1 C1 1.588(3) 2_655 ?
C1 H1 0.973(18) . ?
C3 C5 1.575(2) 2_655 ?
C3 H3 0.946(18) . ?
C5 H5 0.940(18) . ?
C7 H7a 0.979(18) . ?
C7 H7b 0.957(19) . ?

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
C1 N1 N7 119.55(12) . . ?
C3 N1 N7 120.06(11) . . ?
C3 N1 C1 108.68(11) . . ?
O3 N8 O4 125.62(13) . . ?
N3 N8 O4 116.59(13) . . ?
N3 N8 O3 117.70(13) . . ?
C5 N2 C3 111.99(11) . . ?
C7 N2 C3 115.93(13) . . ?
C7 N2 C5 115.90(12) . . ?
C1 N3 N8 118.70(11) . . ?
C5 N3 N8 119.24(11) 2_655 . ?
C5 N3 C1 108.23(10) 2_655 . ?
N1 N7 O1 116.46(14) . . ?
O2 N7 O1 126.59(14) . . ?
O2 N7 N1 116.85(13) . . ?
N6 N5 N4 173.8(2) . . ?
C7 N4 N5 114.63(15) . . ?
N3 C1 N1 103.01(11) . . ?
C1 C1 N1 109.09(12) 2_655 . ?
C1 C1 N3 108.82(12) 2_655 . ?
H1 C1 N1 112.4(10) . . ?
H1 C1 N3 113.4(10) . . ?
N2 C3 N1 112.55(11) . . ?
C5 C3 N1 103.67(11) 2_655 . ?
C5 C3 N2 109.93(11) 2_655 . ?
H3 C3 N1 110.8(10) . . ?
H3 C3 N2 109.3(10) . . ?
H3 C3 C5 110.5(10) . 2_655 ?
N3 C5 N2 112.64(11) 2_655 . ?
C3 C5 N2 110.63(11) 2_655 . ?
C3 C5 N3 103.46(11) 2_655 2_655 ?
H5 C5 N2 111.4(11) . . ?
H5 C5 N3 108.5(10) . 2_655 ?
H5 C5 C3 109.9(11) . 2_655 ?
N4 C7 N2 111.61(13) . . ?
H7a C7 N2 108.7(10) . . ?
H7a C7 N4 109.3(10) . . ?
H7b C7 N2 105.5(11) . . ?
H7b C7 N4 108.4(12) . . ?
H7b C7 H7a 113.3(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_vvp704
_database_code_depnum_ccdc_archive 'CCDC 1942572'
loop_
_audit_author_name
_audit_author_address
'Artem Dmitrienko'
;INEOS RAS
Russia
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H8 N14 O10'
_chemical_formula_structural     ?
_chemical_formula_sum            'C7 H8 N14 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         448.27
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0179 0.0091 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
H H 0.0000 0.0000 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
N N 0.0311 0.0180 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
O O 0.0495 0.0323 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'

#===============================================================================


# 6. CRYSTAL DATA (replace F000 and xyz with PLATON data, fill exp. details)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   9.8675(3)
_cell_length_b                   12.6153(3)
_cell_length_c                   24.8333(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.7138(6)
_cell_angle_gamma                90
_cell_volume                     3091.05(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?


_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    1.578
_exptl_crystal_density_meas_temp ?

_diffrn_radiation_wavelength     1.540596



_pd_spec_mounting                
; 
deposited on sticky tape 
;
_pd_spec_mount_mode              transmission # options are reflection
# or transmission

_pd_spec_shape                   flat_sheet # options are cylinder
# flat_sheet OR irregular

_pd_char_particle_morphology     round
_pd_char_colour                  white # use ICDD colour descriptions




_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?


_exptl_absorpt_correction_type   analytical

_exptl_absorpt_process_details   
;
International Tables Vol C Tables 2.3.1.20
 A(Th) = (t/cos(Th)) exp(-s/cos(Th))
refined coefficients are
 s =  0.34
 t =  24.5
;

#===============================================================================

# 7. EXPERIMENTAL DATA (leave as is)


_exptl_special_details           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  
;
Ge 111
;
_diffrn_ambient_temperature      298
_diffrn_source                   
;
sealed X-ray tube
;
_diffrn_source_target            Cu
_diffrn_measurement_device_type  
;
Bruker D8 Advance Vario
;
_diffrn_detector                 
;
1D linear
;
_diffrn_detector_type            
;
Bruker LynxEye compound silicon strip 1D linear detector 
;
_pd_meas_scan_method             cont

_computing_data_collection       
;
Bruker XRD Commander 2.6 (Bruker, 2007)
;
_computing_cell_refinement       
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_data_reduction        
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_structure_solution    
;
FOX 1.9.7.0 (Favre-Nicolin, Cerny, 2002)
;
_computing_structure_refinement  
;
TOPAS 4.2 (Coelho, 2003; Bruker, 2009)
;
_computing_molecular_graphics    
;
OLEX2 1.2 (Dolomanov et al., 2009, 2)
;
_computing_publication_material  
;
PLATON (Spek, 2003)
;

#Beware: these are values as defined by start_X and finish_X.
# Real measurerement range may differ
_pd_meas_number_of_points        8067
_pd_meas_2theta_range_min        5.500000
_pd_meas_2theta_range_max        90.022002
_pd_meas_2theta_range_inc        0.010479
#===============================================================================



# 8. REFINEMENT DATA (fill in the blanks, here PLATON will not help)

_pd_proc_ls_special_details      ?
_pd_proc_ls_profile_function     Voigt

_pd_proc_ls_background_function  
;
10th order Chebyshev polynomial 
;
_pd_proc_ls_pref_orient_corr     
;
No
;

_pd_proc_ls_prof_R_factor        0.01333
_pd_proc_ls_prof_wR_factor       0.01777
_pd_proc_ls_prof_wR_expected     0.00877
_refine_ls_goodness_of_fit_all   2.027
_refine_ls_R_I_factor            0.00647079842

_refine_ls_structure_factor_coef Inet
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     1/Yi
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

_refine_ls_number_parameters     227
_refine_ls_number_restraints     166
_refine_ls_number_constraints    0

_pd_proc_2theta_range_min        5.500000
_pd_proc_2theta_range_max        90.022002
_pd_proc_2theta_range_inc        0.010479
_pd_proc_wavelength              1.540596

_pd_block_diffractogram_id       vvp704_raw


# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O Uiso 0.8217(10) -0.1353(9) 0.3106(4) 1.000 0.056(5) . . . .
O2 O Uiso 0.9114(10) -0.0280(8) 0.3697(3) 1.000 0.056(5) . . . .
O3 O Uiso 0.4445(10) -0.0087(8) 0.2663(3) 1.000 0.056(5) . . . .
O4 O Uiso 0.5872(10) -0.1168(8) 0.2328(4) 1.000 0.056(5) . . . .
O5 O Uiso 0.4717(9) 0.1871(9) 0.3587(4) 1.000 0.056(5) . . . .
O6 O Uiso 0.6520(9) 0.2484(8) 0.4013(4) 1.000 0.056(5) . . . .
O7 O Uiso 0.9603(10) 0.3810(8) 0.2965(4) 1.000 0.056(5) . . . .
O8 O Uiso 0.8425(11) 0.4219(9) 0.2257(4) 1.000 0.056(5) . . . .
O9 O Uiso 1.1831(10) 0.1595(8) 0.2670(4) 1.000 0.056(5) . . . .
O10 O Uiso 1.1248(10) 0.1312(8) 0.1825(4) 1.000 0.056(5) . . . .
N1 N Uiso 0.8718(13) -0.0521(12) 0.3244(5) 1.000 0.055(5) . . . .
N2 N Uiso 0.8649(11) 0.0282(11) 0.2879(4) 1.000 0.019(5) . . . .
N3 N Uiso 0.6475(12) 0.0515(11) 0.2454(5) 1.000 0.019(5) . . . .
N4 N Uiso 0.5500(13) -0.0302(11) 0.2469(6) 1.000 0.055(5) . . . .
N5 N Uiso 0.6809(12) 0.1586(10) 0.3234(4) 1.000 0.019(5) . . . .
N6 N Uiso 0.5938(13) 0.1993(11) 0.3650(5) 1.000 0.055(5) . . . .
N7 N Uiso 0.7720(11) 0.2924(10) 0.2779(5) 1.000 0.019(5) . . . .
N8 N Uiso 0.8621(13) 0.3730(12) 0.2667(5) 1.000 0.055(5) . . . .
N9 N Uiso 0.7608(11) 0.1990(10) 0.1907(5) 1.000 0.019(5) . . . .
N10 N Uiso 0.9620(13) 0.1622(8) 0.2428(4) 1.000 0.019(5) . . . .
N11 N Uiso 1.1008(14) 0.1474(11) 0.2304(5) 1.000 0.055(5) . . . .
N12 N Uiso 0.8449(13) 0.3065(11) 0.1178(5) 1.000 0.055(5) . . . .
N13 N Uiso 0.8097(14) 0.3991(10) 0.1138(6) 1.000 0.055(5) . . . .
N14 N Uiso 0.7765(12) 0.4899(9) 0.1103(5) 1.000 0.055(5) . . . .
C1 C Uiso 0.7884(14) 0.0250(13) 0.2373(5) 1.000 0.015(5) . . . .
O1A O Uiso 0.6189(10) 0.2995(8) 0.0210(5) 1.000 0.056(5) . . . .
C2 C Uiso 0.6198(14) 0.1507(10) 0.2700(5) 1.000 0.015(5) . . . .
O2A O Uiso 0.6240(10) 0.1298(8) 0.0138(4) 1.000 0.056(5) . . . .
C3 C Uiso 0.8090(14) 0.2134(11) 0.3182(5) 1.000 0.015(5) . . . .
O3A O Uiso 0.4315(10) 0.4068(7) 0.1283(4) 1.000 0.056(5) . . . .
C4 C Uiso 0.6870(14) 0.2425(10) 0.2353(6) 1.000 0.015(5) . . . .
O4A O Uiso 0.4322(10) 0.4897(10) 0.0515(4) 1.000 0.056(5) . . . .
C5 C Uiso 0.8579(15) 0.1201(9) 0.2044(5) 1.000 0.015(5) . . . .
O5A O Uiso 0.4305(11) 0.1787(8) 0.1712(4) 1.000 0.056(5) . . . .
C6 C Uiso 0.9214(13) 0.1338(11) 0.2974(5) 1.000 0.015(5) . . . .
O6A O Uiso 0.4194(10) 0.0138(8) 0.1389(4) 1.000 0.056(5) . . . .
C7 C Uiso 0.7415(14) 0.2351(11) 0.1376(6) 1.000 0.041(6) . . . .
O7A O Uiso 0.1380(11) -0.0590(9) 0.0829(4) 1.000 0.056(5) . . . .
O8A O Uiso -0.0340(10) 0.0456(9) 0.0793(4) 1.000 0.056(5) . . . .
O9A O Uiso 0.3024(10) 0.0562(9) -0.1135(4) 1.000 0.056(5) . . . .
O10A O Uiso 0.1676(11) 0.1908(8) -0.1286(4) 1.000 0.056(5) . . . .
N1A N Uiso 0.5674(15) 0.2162(9) 0.0115(6) 1.000 0.055(5) . . . .
N2A N Uiso 0.4395(13) 0.2179(10) -0.0085(5) 1.000 0.019(5) . . . .
N3A N Uiso 0.3308(12) 0.3341(11) 0.0544(5) 1.000 0.019(5) . . . .
N4A N Uiso 0.4018(14) 0.4180(12) 0.0798(5) 1.000 0.055(5) . . . .
N5A N Uiso 0.3628(13) 0.1568(11) 0.0854(4) 1.000 0.019(5) . . . .
N6A N Uiso 0.4110(15) 0.1134(10) 0.1354(5) 1.000 0.055(5) . . . .
N7A N Uiso 0.1613(12) 0.0999(10) 0.0487(5) 1.000 0.019(5) . . . .
N8A N Uiso 0.0852(15) 0.0246(12) 0.0742(5) 1.000 0.055(5) . . . .
N9A N Uiso 0.1067(13) 0.2737(9) 0.0109(5) 1.000 0.019(5) . . . .
N10A N Uiso 0.2443(11) 0.1606(10) -0.0450(4) 1.000 0.019(5) . . . .
N11A N Uiso 0.2411(17) 0.1354(10) -0.1002(6) 1.000 0.055(5) . . . .
N12A N Uiso -0.0652(13) 0.3238(10) -0.0502(5) 1.000 0.055(5) . . . .
N13A N Uiso -0.1147(13) 0.4039(10) -0.0277(5) 1.000 0.055(5) . . . .
N14A N Uiso -0.1612(12) 0.4762(10) -0.0066(5) 1.000 0.055(5) . . . .
C1A C Uiso 0.3510(13) 0.3116(11) -0.0015(5) 1.000 0.015(5) . . . .
C2A C Uiso 0.2749(14) 0.2516(11) 0.0863(6) 1.000 0.015(5) . . . .
C3A C Uiso 0.3072(12) 0.0843(11) 0.0453(6) 1.000 0.015(5) . . . .
C4A C Uiso 0.1364(14) 0.2150(11) 0.0594(5) 1.000 0.015(5) . . . .
C5A C Uiso 0.2144(14) 0.2719(10) -0.0279(5) 1.000 0.015(5) . . . .
C6A C Uiso 0.3581(13) 0.1213(12) -0.0124(5) 1.000 0.015(5) . . . .
C7A C Uiso -0.0213(15) 0.2440(11) -0.0129(6) 1.000 0.041(6) . . . .
H1 H Uiso 0.99600 0.13210 0.32130 1.000 0.0180 . . . .
H2 H Uiso 0.90120 0.09160 0.17410 1.000 0.0180 . . . .
H3 H Uiso 0.75250 0.17560 0.11530 1.000 0.0480 . . . .
H4 H Uiso 0.65270 0.26120 0.13350 1.000 0.0480 . . . .
H5 H Uiso 0.62270 0.29150 0.22220 1.000 0.0180 . . . .
H6 H Uiso 0.83740 0.24730 0.35010 1.000 0.0180 . . . .
H7 H Uiso 0.52560 0.16030 0.27200 1.000 0.0180 . . . .
H8 H Uiso 0.79580 -0.04200 0.22110 1.000 0.0180 . . . .
H1A H Uiso 0.40290 0.06640 -0.03060 1.000 0.0180 . . . .
H2A H Uiso 0.18860 0.31280 -0.05790 1.000 0.0180 . . . .
H3A H Uiso -0.01970 0.18180 -0.03370 1.000 0.0480 . . . .
H4A H Uiso -0.08220 0.23520 0.01560 1.000 0.0480 . . . .
H5A H Uiso 0.06480 0.22130 0.08380 1.000 0.0180 . . . .
H6A H Uiso 0.33160 0.01330 0.05160 1.000 0.0180 . . . .
H7A H Uiso 0.26280 0.27440 0.12200 1.000 0.0180 . . . .
H8A H Uiso 0.38570 0.37190 -0.01870 1.000 0.0180 . . . .

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N1 1.208(18) . . yes
O2 N1 1.225(15) . . yes
O3 N4 1.184(16) . . yes
O4 N4 1.206(17) . . yes
O5 N6 1.223(16) . . yes
O6 N6 1.230(16) . . yes
O7 N8 1.216(16) . . yes
O8 N8 1.204(17) . . yes
O9 N11 1.221(16) . . yes
O10 N11 1.233(16) . . yes
N1 N2 1.361(19) . . yes
N2 C1 1.458(16) . . yes
N2 C6 1.462(19) . . yes
N3 N4 1.411(19) . . yes
N3 C1 1.446(18) . . yes
N3 C2 1.421(19) . . yes
N5 N6 1.446(17) . . yes
N5 C2 1.453(16) . . yes
N5 C3 1.448(18) . . yes
N7 N8 1.381(18) . . yes
N7 C3 1.456(18) . . yes
N7 C4 1.482(19) . . yes
N9 C4 1.442(19) . . yes
N9 C5 1.420(18) . . yes
N9 C7 1.406(19) . . yes
N10 N11 1.420(19) . . yes
N10 C5 1.491(18) . . yes
N10 C6 1.463(16) . . yes
N12 N13 1.222(19) . . yes
N12 C7 1.451(19) . . yes
N13 N14 1.194(17) . . yes
C1 C5 1.610(19) . . no
O1A N1A 1.190(16) . . yes
C2 C4 1.593(19) . . no
O2A N1A 1.226(16) . . yes
C3 C6 1.587(19) . . no
O3A N4A 1.244(16) . . yes
O4A N4A 1.186(18) . . yes
O5A N6A 1.226(16) . . yes
O6A N6A 1.262(16) . . yes
O7A N8A 1.195(19) . . yes
O8A N8A 1.214(18) . . yes
O9A N11A 1.216(18) . . yes
O10A N11A 1.224(18) . . yes
C1 H8 0.9400 . . no
N1A N2A 1.35(2) . . yes
C2 H7 0.9400 . . no
N2A C1A 1.481(19) . . yes
N2A C6A 1.462(19) . . yes
C3 H6 0.9400 . . no
N3A N4A 1.414(19) . . yes
N3A C1A 1.433(18) . . yes
N3A C2A 1.423(19) . . yes
C4 H5 0.9400 . . no
C5 H2 0.9400 . . no
N5A N6A 1.433(17) . . yes
N5A C2A 1.478(19) . . yes
N5A C3A 1.455(19) . . yes
C6 H1 0.9400 . . no
C7 H3 0.9400 . . no
C7 H4 0.9400 . . no
N7A N8A 1.371(19) . . yes
N7A C3A 1.457(17) . . yes
N7A C4A 1.497(19) . . yes
N9A C4A 1.441(18) . . yes
N9A C5A 1.444(18) . . yes
N9A C7A 1.438(19) . . yes
N10A N11A 1.407(18) . . yes
N10A C5A 1.497(18) . . yes
N10A C6A 1.463(17) . . yes
N12A N13A 1.256(18) . . yes
N12A C7A 1.432(19) . . yes
N13A N14A 1.150(18) . . yes
C1A C5A 1.573(19) . . no
C2A C4A 1.58(2) . . no
C3A C6A 1.594(19) . . no
C1A H8A 0.9400 . . no
C2A H7A 0.9400 . . no
C3A H6A 0.9400 . . no
C4A H5A 0.9400 . . no
C5A H2A 0.9400 . . no
C6A H1A 0.9400 . . no
C7A H3A 0.9400 . . no
C7A H4A 0.9400 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 N1 O2 127.0(13) . . . yes
O1 N1 N2 116.2(12) . . . yes
O2 N1 N2 116.1(13) . . . yes
N1 N2 C1 125.1(13) . . . yes
N1 N2 C6 123.7(11) . . . yes
C1 N2 C6 110.9(11) . . . yes
N4 N3 C1 119.5(13) . . . yes
N4 N3 C2 119.8(11) . . . yes
C1 N3 C2 117.0(12) . . . yes
O3 N4 O4 126.7(13) . . . yes
O3 N4 N3 116.5(13) . . . yes
O4 N4 N3 116.4(12) . . . yes
N6 N5 C2 115.6(11) . . . yes
N6 N5 C3 114.9(11) . . . yes
C2 N5 C3 107.7(10) . . . yes
O5 N6 O6 127.4(12) . . . yes
O5 N6 N5 117.2(12) . . . yes
O6 N6 N5 115.2(11) . . . yes
N8 N7 C3 119.1(11) . . . yes
N8 N7 C4 121.9(11) . . . yes
C3 N7 C4 109.6(11) . . . yes
O7 N8 O8 126.2(14) . . . yes
O7 N8 N7 116.7(12) . . . yes
O8 N8 N7 116.8(12) . . . yes
C4 N9 C5 115.4(11) . . . yes
C4 N9 C7 122.2(12) . . . yes
C5 N9 C7 122.3(11) . . . yes
N11 N10 C5 118.3(10) . . . yes
N11 N10 C6 116.4(10) . . . yes
C5 N10 C6 108.1(10) . . . yes
O9 N11 O10 127.2(13) . . . yes
O9 N11 N10 117.2(11) . . . yes
O10 N11 N10 115.4(11) . . . yes
N13 N12 C7 114.9(13) . . . yes
N12 N13 N14 179(3) . . . yes
N2 C1 N3 111.2(11) . . . yes
N2 C1 C5 101.4(11) . . . yes
N3 C1 C5 108.3(12) . . . yes
N3 C2 N5 111.9(11) . . . yes
N3 C2 C4 108.9(11) . . . yes
N5 C2 C4 105.8(11) . . . yes
N5 C3 N7 100.2(10) . . . yes
N5 C3 C6 110.0(11) . . . yes
N7 C3 C6 112.3(10) . . . yes
N7 C4 N9 115.0(11) . . . yes
N7 C4 C2 99.1(11) . . . yes
N9 C4 C2 110.9(10) . . . yes
N9 C5 N10 111.2(10) . . . yes
N9 C5 C1 110.7(11) . . . yes
N10 C5 C1 103.6(9) . . . yes
N2 C6 N10 100.5(10) . . . yes
N2 C6 C3 111.2(10) . . . yes
N10 C6 C3 110.3(10) . . . yes
N9 C7 N12 115.6(12) . . . yes
N2 C1 H8 111.00 . . . no
N3 C1 H8 110.00 . . . no
C5 C1 H8 115.00 . . . no
O2A N1A N2A 117.0(12) . . . yes
O1A N1A O2A 125.7(14) . . . yes
O1A N1A N2A 117.0(12) . . . yes
N5 C2 H7 110.00 . . . no
N3 C2 H7 109.00 . . . no
C4 C2 H7 111.00 . . . no
C1A N2A C6A 110.4(11) . . . yes
N1A N2A C1A 121.3(11) . . . yes
N1A N2A C6A 121.4(11) . . . yes
N7 C3 H6 110.00 . . . no
N5 C3 H6 113.00 . . . no
C6 C3 H6 111.00 . . . no
N4A N3A C1A 120.4(12) . . . yes
N4A N3A C2A 119.5(12) . . . yes
C1A N3A C2A 117.0(12) . . . yes
N9 C4 H5 109.00 . . . no
C2 C4 H5 112.00 . . . no
N7 C4 H5 110.00 . . . no
O3A N4A O4A 127.0(14) . . . yes
O3A N4A N3A 117.2(13) . . . yes
O4A N4A N3A 115.7(12) . . . yes
N10 C5 H2 109.00 . . . no
C1 C5 H2 109.00 . . . no
N9 C5 H2 113.00 . . . no
N6A N5A C2A 119.0(11) . . . yes
N6A N5A C3A 118.1(12) . . . yes
C2A N5A C3A 107.6(11) . . . yes
N2 C6 H1 112.00 . . . no
N10 C6 H1 112.00 . . . no
C3 C6 H1 111.00 . . . no
O6A N6A N5A 117.4(12) . . . yes
O5A N6A O6A 127.6(12) . . . yes
O5A N6A N5A 114.8(12) . . . yes
N9 C7 H4 109.00 . . . no
H3 C7 H4 109.00 . . . no
N12 C7 H3 102.00 . . . no
N12 C7 H4 114.00 . . . no
N9 C7 H3 106.00 . . . no
N8A N7A C3A 118.7(12) . . . yes
N8A N7A C4A 119.9(12) . . . yes
C3A N7A C4A 107.8(11) . . . yes
O7A N8A O8A 126.5(15) . . . yes
O7A N8A N7A 117.1(13) . . . yes
O8A N8A N7A 115.7(13) . . . yes
C4A N9A C5A 114.0(11) . . . yes
C4A N9A C7A 112.2(11) . . . yes
C5A N9A C7A 111.8(11) . . . yes
N11A N10A C5A 119.1(11) . . . yes
N11A N10A C6A 118.1(11) . . . yes
C5A N10A C6A 108.3(10) . . . yes
O9A N11A O10A 127.3(14) . . . yes
O9A N11A N10A 116.4(13) . . . yes
O10A N11A N10A 116.0(13) . . . yes
N13A N12A C7A 113.2(12) . . . yes
N12A N13A N14A 178.9(14) . . . yes
N2A C1A N3A 111.2(11) . . . yes
N2A C1A C5A 101.6(10) . . . yes
N3A C1A C5A 109.8(10) . . . yes
N3A C2A N5A 110.6(12) . . . yes
N3A C2A C4A 108.5(11) . . . yes
N5A C2A C4A 105.2(11) . . . yes
N5A C3A N7A 103.9(11) . . . yes
N5A C3A C6A 108.1(11) . . . yes
N7A C3A C6A 109.6(11) . . . yes
N7A C4A N9A 112.5(11) . . . yes
N7A C4A C2A 102.4(10) . . . yes
N9A C4A C2A 111.6(11) . . . yes
N9A C5A N10A 110.7(10) . . . yes
N9A C5A C1A 110.5(10) . . . yes
N10A C5A C1A 104.2(10) . . . yes
N2A C6A N10A 99.9(11) . . . yes
N2A C6A C3A 111.3(11) . . . yes
N10A C6A C3A 110.4(10) . . . yes
N9A C7A N12A 109.9(12) . . . yes
N2A C1A H8A 112.00 . . . no
N3A C1A H8A 110.00 . . . no
C5A C1A H8A 113.00 . . . no
N3A C2A H7A 111.00 . . . no
N5A C2A H7A 110.00 . . . no
C4A C2A H7A 112.00 . . . no
N5A C3A H6A 113.00 . . . no
N7A C3A H6A 112.00 . . . no
C6A C3A H6A 110.00 . . . no
N7A C4A H5A 109.00 . . . no
N9A C4A H5A 110.00 . . . no
C2A C4A H5A 111.00 . . . no
N9A C5A H2A 109.00 . . . no
N10A C5A H2A 110.00 . . . no
C1A C5A H2A 112.00 . . . no
N2A C6A H1A 113.00 . . . no
N10A C6A H1A 110.00 . . . no
C3A C6A H1A 112.00 . . . no
N9A C7A H3A 115.00 . . . no
N9A C7A H4A 107.00 . . . no
N12A C7A H3A 104.00 . . . no
N12A C7A H4A 112.00 . . . no
H3A C7A H4A 109.00 . . . no

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
O1 N1 N2 C1 8.0(19) . . . . no
O1 N1 N2 C6 -179.3(12) . . . . no
O2 N1 N2 C1 -162.6(12) . . . . no
O2 N1 N2 C6 10.2(19) . . . . no
N1 N2 C1 N3 83.4(17) . . . . no
N1 N2 C1 C5 -161.7(12) . . . . no
C6 N2 C1 N3 -90.2(14) . . . . no
C6 N2 C1 C5 24.8(13) . . . . no
N1 N2 C6 N10 147.1(12) . . . . no
N1 N2 C6 C3 -96.1(14) . . . . no
C1 N2 C6 N10 -39.2(13) . . . . no
C1 N2 C6 C3 77.6(12) . . . . no
C1 N3 N4 O3 162.1(12) . . . . no
C1 N3 N4 O4 -11.4(19) . . . . no
C2 N3 N4 O3 5(2) . . . . no
C2 N3 N4 O4 -169.0(13) . . . . no
N4 N3 C1 N2 -101.8(15) . . . . no
N4 N3 C1 C5 147.7(12) . . . . no
C2 N3 C1 N2 56.5(17) . . . . no
C2 N3 C1 C5 -54.1(14) . . . . no
N4 N3 C2 N5 98.3(15) . . . . no
N4 N3 C2 C4 -145.1(12) . . . . no
C1 N3 C2 N5 -59.9(15) . . . . no
C1 N3 C2 C4 56.8(15) . . . . no
C2 N5 N6 O5 26.1(18) . . . . no
C2 N5 N6 O6 -149.6(12) . . . . no
C3 N5 N6 O5 152.6(12) . . . . no
C3 N5 N6 O6 -23.1(17) . . . . no
N6 N5 C2 N3 -133.7(12) . . . . no
N6 N5 C2 C4 107.8(13) . . . . no
C3 N5 C2 N3 96.2(13) . . . . no
C3 N5 C2 C4 -22.3(14) . . . . no
N6 N5 C3 N7 -91.8(12) . . . . no
N6 N5 C3 C6 149.9(11) . . . . no
C2 N5 C3 N7 38.7(13) . . . . no
C2 N5 C3 C6 -79.7(13) . . . . no
C3 N7 N8 O7 -9.4(19) . . . . no
C3 N7 N8 O8 163.9(12) . . . . no
C4 N7 N8 O7 -152.4(12) . . . . no
C4 N7 N8 O8 20.9(19) . . . . no
N8 N7 C3 N5 170.5(11) . . . . no
N8 N7 C3 C6 -72.9(15) . . . . no
C4 N7 C3 N5 -42.4(13) . . . . no
C4 N7 C3 C6 74.3(13) . . . . no
N8 N7 C4 N9 55.9(17) . . . . no
N8 N7 C4 C2 174.2(12) . . . . no
C3 N7 C4 N9 -90.1(13) . . . . no
C3 N7 C4 C2 28.2(13) . . . . no
C5 N9 C4 N7 58.4(15) . . . . no
C5 N9 C4 C2 -53.0(15) . . . . no
C7 N9 C4 N7 -119.3(14) . . . . no
C7 N9 C4 C2 129.3(13) . . . . no
C4 N9 C5 N10 -59.2(15) . . . . no
C4 N9 C5 C1 55.4(14) . . . . no
C7 N9 C5 N10 118.5(13) . . . . no
C7 N9 C5 C1 -126.9(13) . . . . no
C4 N9 C7 N12 101.9(15) . . . . no
C5 N9 C7 N12 -75.6(17) . . . . no
C5 N10 N11 O9 -163.5(11) . . . . no
C5 N10 N11 O10 21.6(17) . . . . no
C6 N10 N11 O9 -32.1(17) . . . . no
C6 N10 N11 O10 153.0(12) . . . . no
N11 N10 C5 N9 -129.2(12) . . . . no
N11 N10 C5 C1 111.9(12) . . . . no
C6 N10 C5 N9 95.8(12) . . . . no
C6 N10 C5 C1 -23.1(13) . . . . no
N11 N10 C6 N2 -98.6(12) . . . . no
N11 N10 C6 C3 144.0(11) . . . . no
C5 N10 C6 N2 37.4(12) . . . . no
C5 N10 C6 C3 -80.1(12) . . . . no
N13 N12 C7 N9 -107.0(15) . . . . no
N2 C1 C5 N9 -119.9(12) . . . . no
N2 C1 C5 N10 -0.7(13) . . . . no
N3 C1 C5 N9 -2.8(14) . . . . no
N3 C1 C5 N10 116.4(11) . . . . no
N3 C2 C4 N7 -123.8(11) . . . . no
N3 C2 C4 N9 -2.5(15) . . . . no
N5 C2 C4 N7 -3.3(13) . . . . no
N5 C2 C4 N9 118.0(12) . . . . no
N5 C3 C6 N2 1.4(14) . . . . no
N5 C3 C6 N10 112.0(11) . . . . no
N7 C3 C6 N2 -109.2(12) . . . . no
N7 C3 C6 N10 1.4(15) . . . . no
O1A N1A N2A C1A -21(2) . . . . no
O1A N1A N2A C6A -168.7(13) . . . . no
O2A N1A N2A C1A 165.6(12) . . . . no
O2A N1A N2A C6A 18(2) . . . . no
N1A N2A C1A N3A -59.9(17) . . . . no
N1A N2A C1A C5A -176.6(12) . . . . no
C6A N2A C1A N3A 91.3(13) . . . . no
C6A N2A C1A C5A -25.3(13) . . . . no
N1A N2A C6A N10A -169.6(12) . . . . no
N1A N2A C6A C3A 73.9(16) . . . . no
C1A N2A C6A N10A 39.3(12) . . . . no
C1A N2A C6A C3A -77.3(13) . . . . no
C1A N3A N4A O3A -147.9(13) . . . . no
C1A N3A N4A O4A 28.6(19) . . . . no
C2A N3A N4A O3A 11.6(19) . . . . no
C2A N3A N4A O4A -171.8(13) . . . . no
N4A N3A C1A N2A 102.8(15) . . . . no
N4A N3A C1A C5A -145.7(12) . . . . no
C2A N3A C1A N2A -57.3(15) . . . . no
C2A N3A C1A C5A 54.2(15) . . . . no
N4A N3A C2A N5A -100.7(14) . . . . no
N4A N3A C2A C4A 144.4(12) . . . . no
C1A N3A C2A N5A 59.5(15) . . . . no
C1A N3A C2A C4A -55.3(15) . . . . no
C2A N5A N6A O5A -32.3(19) . . . . no
C2A N5A N6A O6A 142.9(13) . . . . no
C3A N5A N6A O5A -165.8(12) . . . . no
C3A N5A N6A O6A 9.4(19) . . . . no
N6A N5A C2A N3A 124.6(14) . . . . no
N6A N5A C2A C4A -118.5(13) . . . . no
C3A N5A C2A N3A -97.6(13) . . . . no
C3A N5A C2A C4A 19.3(14) . . . . no
N6A N5A C3A N7A 103.9(14) . . . . no
N6A N5A C3A C6A -139.7(12) . . . . no
C2A N5A C3A N7A -34.4(14) . . . . no
C2A N5A C3A C6A 82.0(12) . . . . no
C3A N7A N8A O7A -14.3(19) . . . . no
C3A N7A N8A O8A 174.7(12) . . . . no
C4A N7A N8A O7A -150.1(12) . . . . no
C4A N7A N8A O8A 38.9(18) . . . . no
N8A N7A C3A N5A -104.2(14) . . . . no
N8A N7A C3A C6A 140.5(12) . . . . no
C4A N7A C3A N5A 36.4(14) . . . . no
C4A N7A C3A C6A -78.9(13) . . . . no
N8A N7A C4A N9A -123.7(13) . . . . no
N8A N7A C4A C2A 116.3(13) . . . . no
C3A N7A C4A N9A 96.2(13) . . . . no
C3A N7A C4A C2A -23.8(13) . . . . no
C5A N9A C4A N7A -60.7(15) . . . . no
C5A N9A C4A C2A 53.8(15) . . . . no
C7A N9A C4A N7A 67.7(15) . . . . no
C7A N9A C4A C2A -177.9(11) . . . . no
C4A N9A C5A N10A 60.0(14) . . . . no
C4A N9A C5A C1A -55.0(14) . . . . no
C7A N9A C5A N10A -68.6(13) . . . . no
C7A N9A C5A C1A 176.5(11) . . . . no
C4A N9A C7A N12A 162.6(11) . . . . no
C5A N9A C7A N12A -67.9(14) . . . . no
C5A N10A N11A O9A 159.2(12) . . . . no
C5A N10A N11A O10A -26.6(19) . . . . no
C6A N10A N11A O9A 24.6(19) . . . . no
C6A N10A N11A O10A -161.3(13) . . . . no
N11A N10A C5A N9A 125.5(13) . . . . no
N11A N10A C5A C1A -115.7(13) . . . . no
C6A N10A C5A N9A -95.9(12) . . . . no
C6A N10A C5A C1A 23.0(12) . . . . no
N11A N10A C6A N2A 101.8(13) . . . . no
N11A N10A C6A C3A -140.9(12) . . . . no
C5A N10A C6A N2A -37.3(12) . . . . no
C5A N10A C6A C3A 80.0(13) . . . . no
N13A N12A C7A N9A -77.9(15) . . . . no
N2A C1A C5A N9A 120.1(11) . . . . no
N2A C1A C5A N10A 1.2(12) . . . . no
N3A C1A C5A N9A 2.4(15) . . . . no
N3A C1A C5A N10A -116.5(12) . . . . no
N3A C2A C4A N7A 121.0(12) . . . . no
N3A C2A C4A N9A 0.4(15) . . . . no
N5A C2A C4A N7A 2.6(13) . . . . no
N5A C2A C4A N9A -117.9(12) . . . . no
N5A C3A C6A N2A -2.3(15) . . . . no
N5A C3A C6A N10A -112.3(12) . . . . no
N7A C3A C6A N2A 110.3(12) . . . . no
N7A C3A C6A N10A 0.3(16) . . . . no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C6 H1 O9 0.9400 2.3300 2.719(16) 105.00 . yes
C6A H1A O9A 0.9400 2.2800 2.692(16) 106.00 . yes
C6A H1A O2A 0.9400 2.5200 3.173(18) 126.00 3_655 yes
C5 H2 O8A 0.9400 2.5200 3.429(16) 164.00 1_655 yes
C5 H2 O10 0.9400 2.2700 2.700(18) 107.00 . yes
C5A H2A O10A 0.9400 2.3400 2.736(16) 105.00 . yes
C5A H2A N12A 0.9400 2.5200 2.883(19) 103.00 . yes
C7A H3A O7A 0.9400 2.2800 3.122(18) 148.00 3_555 yes
C4A H5A O8A 0.9400 2.4200 2.768(18) 101.00 . yes
C4A H5A N12 0.9400 2.5700 3.437(19) 153.00 1_455 yes
C3 H6 O6 0.9400 2.2400 2.633(16) 104.00 . yes
C3A H6A O6A 0.9400 2.3200 2.712(17) 104.00 . yes
C3A H6A O7A 0.9400 2.2600 2.639(17) 103.00 . yes
C3A H6A O2A 0.9400 2.4700 3.152(17) 129.00 3_655 yes
C2 H7 O3 0.9400 2.2800 2.653(17) 103.00 . yes
C2 H7 O5 0.9400 2.2500 2.698(16) 108.00 . yes
C2A H7A O3A 0.9400 2.3600 2.696(17) 100.00 . yes
C2A H7A O5A 0.9400 2.3700 2.751(18) 104.00 . yes
C2A H7A O1 0.9400 2.2000 3.092(18) 158.00 2_655 yes
C1 H8 O4 0.9400 2.2900 2.674(18) 104.00 . yes
C1A H8A O4A 0.9400 2.3300 2.720(18) 104.00 . yes


## topas file

