# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_LM_5830
_database_code_depnum_ccdc_archive 'CCDC 2065087'
loop_
_audit_author_name
_audit_author_address
'Elena Melnic'
;Institute of Applied Physics
Moldova
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H10 N6 O3'
_chemical_formula_weight         250.23

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2977(7)
_cell_length_b                   17.1374(12)
_cell_length_c                   25.7887(18)
_cell_angle_alpha                85.798(6)
_cell_angle_beta                 85.562(6)
_cell_angle_gamma                77.910(6)
_cell_volume                     4429.2(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2002
_cell_measurement_theta_min      3.5080
_cell_measurement_theta_max      25.7560

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.117
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 15.9914
_diffrn_reflns_number            28883
_diffrn_reflns_av_unetI/netI     0.1567
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.984
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16474
_reflns_number_gt                4993
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0010P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16474
_refine_ls_number_parameters     1417
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.2402
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_restrained_S_all      0.875
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3A C 0.3674(5) 0.0320(4) 0.4507(2) 0.0612(18) Uani 1 1 d . . . . .
H3A H 0.3956 0.0139 0.4177 0.073 Uiso 1 1 calc R U . . .
C2A C 0.3628(5) 0.1094(4) 0.4608(2) 0.0608(18) Uani 1 1 d . . . . .
H2A H 0.3904 0.1437 0.4346 0.073 Uiso 1 1 calc R U . . .
C1A C 0.3181(4) 0.1385(3) 0.50906(19) 0.0509(16) Uani 1 1 d . . . . .
H1A H 0.3167 0.1915 0.5152 0.061 Uiso 1 1 calc R U . . .
C6A C 0.2756(4) 0.0881(3) 0.54811(18) 0.0367(14) Uani 1 1 d . . . . .
C5A C 0.2815(4) 0.0089(3) 0.53831(19) 0.0480(15) Uani 1 1 d . . . . .
H5A H 0.2532 -0.0255 0.5643 0.058 Uiso 1 1 calc R U . . .
C4A C 0.3294(5) -0.0191(3) 0.4900(2) 0.0610(17) Uani 1 1 d . . . . .
H4A H 0.3360 -0.0727 0.4841 0.073 Uiso 1 1 calc R U . . .
C7A C 0.2204(4) 0.1225(3) 0.59712(18) 0.0366(14) Uani 1 1 d . . . . .
C9A C 0.1881(5) 0.2169(3) 0.6559(2) 0.0405(14) Uani 1 1 d . . . . .
C8A C 0.0746(4) 0.1177(3) 0.67265(18) 0.0310(12) Uani 1 1 d . . . . .
N2A N 0.1349(4) 0.0845(2) 0.62809(17) 0.0401(12) Uani 1 1 d . . . . .
H3 H 0.123(4) 0.041(2) 0.6187(18) 0.048 Uiso 1 1 d . U . . .
N3A N 0.2491(4) 0.1883(2) 0.61085(15) 0.0390(11) Uani 1 1 d . . . . .
N1A N 0.0996(3) 0.1842(2) 0.68759(14) 0.0372(11) Uani 1 1 d . . . . .
N4A N 0.2163(4) 0.2833(3) 0.66926(16) 0.0479(12) Uani 1 1 d D . . . .
H4A1 H 0.283(3) 0.301(2) 0.6524(13) 0.057 Uiso 1 1 d D U . . .
H4A2 H 0.187(4) 0.306(2) 0.6985(10) 0.057 Uiso 1 1 d D U . . .
N5A N -0.0115(4) 0.0808(3) 0.69942(18) 0.0465(12) Uani 1 1 d D . . . .
H5A1 H -0.054(4) 0.101(2) 0.7273(11) 0.056 Uiso 1 1 d D U . . .
H5A2 H -0.038(4) 0.0410(19) 0.6880(15) 0.056 Uiso 1 1 d D U . . .
C3B C 0.2455(7) 0.4687(3) 0.0112(2) 0.092(3) Uani 1 1 d . . . . .
H3B H 0.2891 0.4479 -0.0193 0.110 Uiso 1 1 calc R U . . .
C4B C 0.1302(7) 0.4466(4) 0.0302(2) 0.116(3) Uani 1 1 d . U . . .
H4B H 0.0946 0.4113 0.0127 0.139 Uiso 1 1 calc R U . . .
C5B C 0.0657(7) 0.4780(4) 0.0767(2) 0.104(3) Uani 1 1 d . . . . .
H5B H -0.0125 0.4630 0.0901 0.125 Uiso 1 1 calc R U . . .
C6B C 0.1170(5) 0.5294(3) 0.10139(19) 0.0407(14) Uani 1 1 d . . . . .
C1B C 0.2337(5) 0.5510(3) 0.08171(19) 0.0583(16) Uani 1 1 d . . . . .
H1B H 0.2703 0.5863 0.0989 0.070 Uiso 1 1 calc R U . . .
C2B C 0.2956(6) 0.5196(3) 0.0360(2) 0.075(2) Uani 1 1 d . . . . .
H2B H 0.3737 0.5345 0.0224 0.089 Uiso 1 1 calc R U . . .
C7B C 0.0514(4) 0.5661(3) 0.14867(17) 0.0349(13) Uani 1 1 d . . . . .
C8B C -0.1090(5) 0.5687(3) 0.2199(2) 0.0402(14) Uani 1 1 d . . . . .
C9B C 0.0163(5) 0.6626(3) 0.20691(19) 0.0363(13) Uani 1 1 d . . . . .
N3B N 0.0836(4) 0.6305(2) 0.16332(15) 0.0379(11) Uani 1 1 d . . . . .
H8 H -0.057(4) 0.485(2) 0.1667(16) 0.045 Uiso 1 1 d . U . . .
N2B N -0.0448(4) 0.5334(2) 0.17623(16) 0.0359(11) Uani 1 1 d . . . . .
N1B N -0.0811(3) 0.6337(2) 0.23574(14) 0.0336(11) Uani 1 1 d . . . . .
N5B N -0.2003(4) 0.5335(3) 0.24431(18) 0.0464(12) Uani 1 1 d D . . . .
H5B2 H -0.247(4) 0.560(2) 0.2682(13) 0.056 Uiso 1 1 d D U . . .
H5B1 H -0.226(4) 0.4918(17) 0.2348(16) 0.056 Uiso 1 1 d D U . . .
N4B N 0.0465(4) 0.7279(3) 0.22135(16) 0.0451(12) Uani 1 1 d D . . . .
H4B1 H 0.015(4) 0.749(2) 0.2507(10) 0.054 Uiso 1 1 d D U . . .
H4B2 H 0.104(3) 0.748(2) 0.2012(12) 0.054 Uiso 1 1 d D U . . .
C3C C 0.1310(5) 0.4604(4) 0.5481(2) 0.0598(17) Uani 1 1 d . . . . .
H3C H 0.1018 0.4775 0.5812 0.072 Uiso 1 1 calc R U . . .
C4C C 0.1721(5) 0.5128(3) 0.5099(2) 0.0571(17) Uani 1 1 d . . . . .
H4C H 0.1664 0.5660 0.5168 0.069 Uiso 1 1 calc R U . . .
C5C C 0.2217(5) 0.4861(3) 0.4615(2) 0.0498(16) Uani 1 1 d . . . . .
H5C H 0.2523 0.5208 0.4364 0.060 Uiso 1 1 calc R U . . .
C6C C 0.2258(4) 0.4088(3) 0.45056(17) 0.0335(13) Uani 1 1 d . . . . .
C1C C 0.1784(4) 0.3570(3) 0.48828(19) 0.0516(16) Uani 1 1 d . . . . .
H1C H 0.1773 0.3050 0.4805 0.062 Uiso 1 1 calc R U . . .
C2C C 0.1337(5) 0.3827(4) 0.5366(2) 0.0645(19) Uani 1 1 d . . . . .
H2C H 0.1048 0.3475 0.5619 0.077 Uiso 1 1 calc R U . . .
C7C C 0.2819(4) 0.3741(3) 0.40036(18) 0.0322(13) Uani 1 1 d . . . . .
C8C C 0.4315(5) 0.3788(3) 0.32670(19) 0.0363(13) Uani 1 1 d . . . . .
C9C C 0.3174(4) 0.2792(3) 0.34160(19) 0.0353(13) Uani 1 1 d . . . . .
N3C N 0.2538(4) 0.3097(2) 0.38744(16) 0.0421(12) Uani 1 1 d . . . . .
H5 H 0.395(4) 0.453(3) 0.3802(18) 0.050 Uiso 1 1 d . U . . .
N2C N 0.3687(4) 0.4124(2) 0.37089(16) 0.0360(12) Uani 1 1 d . . . . .
N1C N 0.4082(3) 0.3114(2) 0.31059(14) 0.0363(11) Uani 1 1 d . . . . .
N5C N 0.5177(4) 0.4164(2) 0.30088(17) 0.0425(12) Uani 1 1 d D . . . .
H5C1 H 0.567(4) 0.398(2) 0.2739(11) 0.051 Uiso 1 1 d D U . . .
H5C2 H 0.533(4) 0.4615(16) 0.3104(15) 0.051 Uiso 1 1 d D U . . .
N4C N 0.2869(4) 0.2140(2) 0.32699(17) 0.0484(12) Uani 1 1 d D . . . .
H4C1 H 0.329(4) 0.189(2) 0.2989(11) 0.058 Uiso 1 1 d D U . . .
H4C2 H 0.234(3) 0.186(2) 0.3447(13) 0.058 Uiso 1 1 d D U . . .
C3D C 0.6896(4) -0.0217(3) -0.00506(19) 0.0459(14) Uani 1 1 d . . . . .
H3D H 0.7230 -0.0406 -0.0374 0.055 Uiso 1 1 calc R U . . .
C2D C 0.6977(4) 0.0539(3) 0.0070(2) 0.0528(16) Uani 1 1 d . . . . .
H2D H 0.7363 0.0862 -0.0175 0.063 Uiso 1 1 calc R U . . .
C1D C 0.6493(4) 0.0826(3) 0.05493(18) 0.0484(15) Uani 1 1 d . . . . .
H1D H 0.6554 0.1339 0.0625 0.058 Uiso 1 1 calc R U . . .
C6D C 0.5911(4) 0.0345(3) 0.09217(18) 0.0341(13) Uani 1 1 d . . . . .
C5D C 0.5823(4) -0.0406(3) 0.07878(19) 0.0401(13) Uani 1 1 d . . . . .
H5D H 0.5419 -0.0730 0.1026 0.048 Uiso 1 1 calc R U . . .
C4D C 0.6319(4) -0.0690(3) 0.03090(18) 0.0497(15) Uani 1 1 d . . . . .
H4D H 0.6262 -0.1203 0.0231 0.060 Uiso 1 1 calc R U . . .
C7D C 0.5383(4) 0.0691(3) 0.14150(19) 0.0349(13) Uani 1 1 d . . . . .
C9D C 0.5160(4) 0.1615(3) 0.20246(19) 0.0343(13) Uani 1 1 d . . . . .
C8D C 0.3918(4) 0.0662(3) 0.21629(18) 0.0316(12) Uani 1 1 d . . . . .
N2D N 0.4483(4) 0.0338(2) 0.17139(17) 0.0372(12) Uani 1 1 d . . . . .
H6 H 0.416(4) -0.003(2) 0.1642(18) 0.045 Uiso 1 1 d . U . . .
N3D N 0.5753(3) 0.1308(2) 0.15630(14) 0.0335(10) Uani 1 1 d . . . . .
N1D N 0.4227(3) 0.1320(2) 0.23282(14) 0.0342(10) Uani 1 1 d . . . . .
N4D N 0.5530(4) 0.2246(2) 0.21746(16) 0.0400(11) Uani 1 1 d D . . . .
H4D1 H 0.514(4) 0.250(2) 0.2439(11) 0.048 Uiso 1 1 d D U . . .
H4D2 H 0.607(3) 0.248(2) 0.1966(12) 0.048 Uiso 1 1 d D U . . .
N5D N 0.3013(4) 0.0322(3) 0.24348(18) 0.0460(12) Uani 1 1 d D . . . .
H5D1 H 0.265(4) 0.046(2) 0.2737(10) 0.055 Uiso 1 1 d D U . . .
H5D2 H 0.280(4) -0.0103(18) 0.2329(15) 0.055 Uiso 1 1 d D U . . .
C3E C 0.5478(5) 0.3253(4) 0.4902(2) 0.0620(18) Uani 1 1 d . . . . .
H3E H 0.4935 0.3349 0.5205 0.074 Uiso 1 1 calc R U . . .
C2E C 0.5942(4) 0.3868(3) 0.4629(2) 0.0516(15) Uani 1 1 d . . . . .
H2E H 0.5720 0.4380 0.4749 0.062 Uiso 1 1 calc R U . . .
C1E C 0.6740(4) 0.3727(3) 0.41753(19) 0.0465(15) Uani 1 1 d . . . . .
H1E H 0.7048 0.4145 0.3990 0.056 Uiso 1 1 calc R U . . .
C6E C 0.7082(4) 0.2962(3) 0.39958(18) 0.0377(14) Uani 1 1 d . . . . .
C5E C 0.6614(4) 0.2343(3) 0.42676(19) 0.0569(17) Uani 1 1 d . . . . .
H5E H 0.6827 0.1830 0.4148 0.068 Uiso 1 1 calc R U . . .
C4E C 0.5815(5) 0.2501(4) 0.4726(2) 0.0643(19) Uani 1 1 d . . . . .
H4E H 0.5507 0.2085 0.4916 0.077 Uiso 1 1 calc R U . . .
C7E C 0.7957(4) 0.2843(3) 0.35144(17) 0.0312(12) Uani 1 1 d . . . . .
C9E C 0.9565(4) 0.3151(3) 0.29392(18) 0.0355(13) Uani 1 1 d . . . . .
C8E C 0.8770(5) 0.2057(3) 0.28028(19) 0.0344(13) Uani 1 1 d . . . . .
N2E N 0.7912(4) 0.2213(2) 0.32272(15) 0.0354(11) Uani 1 1 d D . . . .
H4 H 0.732(3) 0.190(2) 0.3300(16) 0.042 Uiso 1 1 d D U . . .
N3E N 0.8746(4) 0.3335(2) 0.33755(14) 0.0368(11) Uani 1 1 d . . . . .
N1E N 0.9631(3) 0.2519(2) 0.26491(14) 0.0353(11) Uani 1 1 d . . . . .
N4E N 1.0364(4) 0.3649(2) 0.27958(18) 0.0466(12) Uani 1 1 d D . . . .
H4E1 H 1.093(3) 0.359(2) 0.2519(11) 0.056 Uiso 1 1 d D U . . .
H4E2 H 1.027(4) 0.4085(18) 0.2948(15) 0.056 Uiso 1 1 d D U . . .
N5E N 0.8729(4) 0.1424(2) 0.25508(17) 0.0479(13) Uani 1 1 d D . . . .
H5E1 H 0.924(3) 0.131(2) 0.2270(11) 0.058 Uiso 1 1 d D U . . .
H5E2 H 0.820(3) 0.111(2) 0.2652(15) 0.058 Uiso 1 1 d D U . . .
C3F C 0.6178(5) 0.2696(3) -0.0471(2) 0.0589(17) Uani 1 1 d . . . . .
H3F H 0.6666 0.2630 -0.0789 0.071 Uiso 1 1 calc R U . . .
C2F C 0.4901(5) 0.2546(3) -0.04159(19) 0.0585(16) Uani 1 1 d . . . . .
H2F H 0.4530 0.2377 -0.0694 0.070 Uiso 1 1 calc R U . . .
C1F C 0.4188(5) 0.2652(3) 0.00607(19) 0.0473(14) Uani 1 1 d . . . . .
H1F H 0.3338 0.2543 0.0104 0.057 Uiso 1 1 calc R U . . .
C6F C 0.4724(5) 0.2917(3) 0.04702(19) 0.0378(13) Uani 1 1 d . . . . .
C5F C 0.5999(4) 0.3069(3) 0.04148(18) 0.0452(13) Uani 1 1 d . . . . .
H5F H 0.6364 0.3255 0.0689 0.054 Uiso 1 1 calc R U . . .
C4F C 0.6722(5) 0.2938(3) -0.0062(2) 0.0554(16) Uani 1 1 d . . . . .
H4F H 0.7590 0.3018 -0.0102 0.067 Uiso 1 1 calc R U . . .
C7F C 0.3888(4) 0.3027(3) 0.09670(18) 0.0347(13) Uani 1 1 d . . . . .
C9F C 0.2296(4) 0.2735(3) 0.15514(19) 0.0359(13) Uani 1 1 d . . . . .
C8F C 0.3207(4) 0.3777(3) 0.17052(18) 0.0348(13) Uani 1 1 d . . . . .
N2F N 0.4045(3) 0.3618(2) 0.12658(15) 0.0336(11) Uani 1 1 d . . . . .
H7 H 0.456(4) 0.397(2) 0.1191(15) 0.040 Uiso 1 1 d . U . . .
N3F N 0.3046(3) 0.2569(2) 0.10974(14) 0.0371(11) Uani 1 1 d . . . . .
N1F N 0.2317(3) 0.3344(2) 0.18541(15) 0.0366(11) Uani 1 1 d . . . . .
N4F N 0.1478(4) 0.2253(3) 0.16945(18) 0.0443(12) Uani 1 1 d D . . . .
H4F1 H 0.099(4) 0.233(2) 0.1980(10) 0.053 Uiso 1 1 d D U . . .
H4F2 H 0.137(4) 0.191(2) 0.1495(13) 0.053 Uiso 1 1 d D U . . .
N5F N 0.3330(4) 0.4373(3) 0.19710(16) 0.0463(12) Uani 1 1 d D . . . .
H5F1 H 0.287(3) 0.451(2) 0.2265(11) 0.056 Uiso 1 1 d D U . . .
H5F2 H 0.391(3) 0.467(2) 0.1877(14) 0.056 Uiso 1 1 d D U . . .
C3G C 0.9472(5) 0.1772(4) 0.5084(2) 0.0583(17) Uani 1 1 d . . . . .
H3G H 0.9980 0.1687 0.4771 0.070 Uiso 1 1 calc R U . . .
C4G C 0.9104(5) 0.2533(4) 0.5254(2) 0.068(2) Uani 1 1 d . . . . .
H4G H 0.9382 0.2956 0.5062 0.082 Uiso 1 1 calc R U . . .
C5G C 0.8321(4) 0.2670(3) 0.57111(18) 0.0529(16) Uani 1 1 d . . . . .
H5G H 0.8064 0.3186 0.5824 0.063 Uiso 1 1 calc R U . . .
C6G C 0.7918(4) 0.2043(3) 0.60012(17) 0.0316(12) Uani 1 1 d . . . . .
C1G C 0.8291(4) 0.1290(3) 0.5822(2) 0.0471(15) Uani 1 1 d . . . . .
H1G H 0.7994 0.0870 0.6010 0.057 Uiso 1 1 calc R U . . .
C2G C 0.9102(5) 0.1134(3) 0.5367(2) 0.0594(17) Uani 1 1 d . . . . .
H2G H 0.9383 0.0616 0.5260 0.071 Uiso 1 1 calc R U . . .
C7G C 0.7041(4) 0.2167(3) 0.64772(19) 0.0374(13) Uani 1 1 d . . . . .
C8G C 0.6210(4) 0.2961(3) 0.71943(18) 0.0339(13) Uani 1 1 d . . . . .
C9G C 0.5438(4) 0.1852(3) 0.70593(19) 0.0329(13) Uani 1 1 d . . . . .
N3G N 0.6251(3) 0.1672(2) 0.66162(14) 0.0370(11) Uani 1 1 d . . . . .
N2G N 0.7073(4) 0.2789(2) 0.67651(15) 0.0360(11) Uani 1 1 d D . . . .
H2 H 0.763(3) 0.312(2) 0.6680(16) 0.043 Uiso 1 1 d D U . . .
N1G N 0.5352(3) 0.2494(2) 0.73433(14) 0.0336(10) Uani 1 1 d . . . . .
N5G N 0.6260(4) 0.3593(2) 0.74461(16) 0.0472(13) Uani 1 1 d D . . . .
H5G1 H 0.577(4) 0.374(2) 0.7729(11) 0.057 Uiso 1 1 d D U . . .
H5G2 H 0.680(3) 0.390(2) 0.7334(15) 0.057 Uiso 1 1 d D U . . .
N4G N 0.4648(4) 0.1352(3) 0.72071(17) 0.0453(12) Uani 1 1 d D . . . .
H4G1 H 0.411(4) 0.146(2) 0.7472(11) 0.054 Uiso 1 1 d D U . . .
H4G2 H 0.463(4) 0.097(2) 0.7020(14) 0.054 Uiso 1 1 d D U . . .
C3H C -0.0508(5) 0.2063(3) 1.0608(2) 0.0595(17) Uani 1 1 d . . . . .
H3H H -0.0849 0.2086 1.0953 0.071 Uiso 1 1 calc R U . . .
C2H C -0.0050(5) 0.2707(3) 1.0368(2) 0.0657(18) Uani 1 1 d . . . . .
H2H H -0.0079 0.3162 1.0547 0.079 Uiso 1 1 calc R U . . .
C1H C 0.0453(5) 0.2664(3) 0.98561(19) 0.0532(16) Uani 1 1 d . . . . .
H1H H 0.0754 0.3100 0.9691 0.064 Uiso 1 1 calc R U . . .
C6H C 0.0521(4) 0.1988(3) 0.95831(18) 0.0332(12) Uani 1 1 d . . . . .
C5H C 0.0043(4) 0.1350(3) 0.98357(18) 0.0448(13) Uani 1 1 d . . . . .
H5H H 0.0067 0.0891 0.9660 0.054 Uiso 1 1 calc R U . . .
C4H C -0.0469(4) 0.1396(3) 1.03496(19) 0.0476(14) Uani 1 1 d . . . . .
H4H H -0.0786 0.0968 1.0517 0.057 Uiso 1 1 calc R U . . .
C7H C 0.1199(4) 0.1939(3) 0.90587(18) 0.0328(13) Uani 1 1 d . . . . .
C9H C 0.2700(4) 0.2284(3) 0.84430(19) 0.0357(13) Uani 1 1 d . . . . .
C8H C 0.1857(5) 0.1220(3) 0.83126(18) 0.0358(13) Uani 1 1 d . . . . .
N2H N 0.1077(4) 0.1343(2) 0.87612(14) 0.0355(11) Uani 1 1 d . . . . .
H1 H 0.064(4) 0.092(2) 0.8870(15) 0.043 Uiso 1 1 d . U . . .
N1H N 0.2702(3) 0.1681(2) 0.81467(15) 0.0359(11) Uani 1 1 d . . . . .
N3H N 0.1970(3) 0.2444(2) 0.89105(14) 0.0377(11) Uani 1 1 d . . . . .
N4H N 0.3465(4) 0.2795(2) 0.82915(17) 0.0404(11) Uani 1 1 d D . . . .
H4H1 H 0.394(4) 0.271(2) 0.8007(10) 0.048 Uiso 1 1 d D U . . .
H4H2 H 0.344(4) 0.3214(18) 0.8452(14) 0.048 Uiso 1 1 d D U . . .
N5H N 0.1763(4) 0.0604(2) 0.80550(16) 0.0481(13) Uani 1 1 d D . . . .
H5H1 H 0.230(3) 0.049(2) 0.7788(12) 0.058 Uiso 1 1 d D U . . .
H5H2 H 0.129(3) 0.025(2) 0.8171(15) 0.058 Uiso 1 1 d D U . . .
N1 N 0.9209(4) 0.9712(2) 0.86578(16) 0.0407(11) Uani 1 1 d . . . . .
O1 O 0.8251(3) 0.9370(2) 0.87179(12) 0.0513(10) Uani 1 1 d . . . . .
O2 O 0.9219(3) 1.0313(2) 0.89040(13) 0.0522(10) Uani 1 1 d . . . . .
O3 O 1.0174(3) 0.9458(2) 0.83427(14) 0.0647(12) Uani 1 1 d . . . . .
N2 N 0.8806(4) 0.4514(2) 0.68007(17) 0.0415(11) Uani 1 1 d . . . . .
O4 O 0.8020(3) 0.46907(19) 0.71854(13) 0.0540(11) Uani 1 1 d . . . . .
O5 O 0.9576(3) 0.4952(2) 0.66394(13) 0.0680(12) Uani 1 1 d . . . . .
O6 O 0.8815(3) 0.3885(2) 0.65767(14) 0.0607(11) Uani 1 1 d . . . . .
N3 N 0.7176(4) 0.1443(3) 0.81939(17) 0.0448(12) Uani 1 1 d . . . . .
O7 O 0.6218(3) 0.11723(19) 0.84042(13) 0.0579(11) Uani 1 1 d . . . . .
O8 O 0.7432(4) 0.2060(2) 0.83476(14) 0.0688(13) Uani 1 1 d . . . . .
O9 O 0.7873(3) 0.1096(2) 0.78228(13) 0.0529(11) Uani 1 1 d . . . . .
N4 N 0.4563(4) 0.4142(3) 0.63083(16) 0.0431(12) Uani 1 1 d . . . . .
O10 O 0.3807(3) 0.4526(2) 0.66444(13) 0.0590(12) Uani 1 1 d . . . . .
O11 O 0.4384(3) 0.3499(2) 0.61788(14) 0.0608(12) Uani 1 1 d . . . . .
O12 O 0.5550(3) 0.4414(2) 0.61165(14) 0.0652(12) Uani 1 1 d . . . . .
N5 N 0.5824(4) 0.5310(3) 0.13101(17) 0.0431(12) Uani 1 1 d . . . . .
O13 O 0.4985(3) 0.5514(2) 0.16776(14) 0.0644(12) Uani 1 1 d . . . . .
O14 O 0.6715(3) 0.5694(2) 0.11985(13) 0.0639(12) Uani 1 1 d . . . . .
O15 O 0.5774(3) 0.4721(2) 0.10630(14) 0.0604(12) Uani 1 1 d . . . . .
N6 N 0.6183(4) 0.0507(3) 0.31926(16) 0.0399(11) Uani 1 1 d . . . . .
O16 O 0.5400(3) 0.0065(2) 0.33436(13) 0.0669(12) Uani 1 1 d . . . . .
O17 O 0.6173(3) 0.1131(2) 0.34102(14) 0.0634(12) Uani 1 1 d . . . . .
O18 O 0.6990(3) 0.03104(19) 0.28106(13) 0.0570(11) Uani 1 1 d . . . . .
N7 N 0.0447(4) 0.0864(3) 0.36787(16) 0.0413(11) Uani 1 1 d . . . . .
O19 O -0.0545(3) 0.0610(2) 0.38763(14) 0.0657(12) Uani 1 1 d . . . . .
O20 O 0.0647(3) 0.1512(2) 0.38074(14) 0.0591(11) Uani 1 1 d . . . . .
O21 O 0.1202(3) 0.0478(2) 0.33491(14) 0.0645(12) Uani 1 1 d . . . . .
N8 N 0.7862(4) 0.3578(2) 0.17829(16) 0.0414(11) Uani 1 1 d . . . . .
O22 O 0.7195(3) 0.3911(2) 0.21655(13) 0.0561(11) Uani 1 1 d . . . . .
O23 O 0.8829(3) 0.38609(19) 0.15831(12) 0.0556(11) Uani 1 1 d . . . . .
O24 O 0.7588(3) 0.2977(2) 0.16172(14) 0.0611(12) 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
C3A C2A 1.361(7) . ?
C3A C4A 1.380(6) . ?
C2A C1A 1.385(7) . ?
C1A C6A 1.384(5) . ?
C6A C5A 1.386(6) . ?
C6A C7A 1.459(6) . ?
C5A C4A 1.385(6) . ?
C7A N3A 1.303(6) . ?
C7A N2A 1.376(5) . ?
C9A N4A 1.307(6) . ?
C9A N3A 1.352(6) . ?
C9A N1A 1.358(5) . ?
C8A N1A 1.311(5) . ?
C8A N5A 1.318(5) . ?
C8A N2A 1.367(6) . ?
C3B C2B 1.326(8) . ?
C3B C4B 1.364(7) . ?
C4B C5B 1.410(7) . ?
C5B C6B 1.338(7) . ?
C6B C1B 1.380(5) . ?
C6B C7B 1.465(6) . ?
C1B C2B 1.386(7) . ?
C7B N3B 1.305(6) . ?
C7B N2B 1.367(5) . ?
C8B N1B 1.309(6) . ?
C8B N5B 1.316(5) . ?
C8B N2B 1.374(6) . ?
C9B N4B 1.308(6) . ?
C9B N1B 1.357(5) . ?
C9B N3B 1.363(6) . ?
C3C C2C 1.381(7) . ?
C3C C4C 1.385(6) . ?
C4C C5C 1.384(6) . ?
C5C C6C 1.365(6) . ?
C6C C1C 1.398(5) . ?
C6C C7C 1.489(6) . ?
C1C C2C 1.365(7) . ?
C7C N3C 1.270(5) . ?
C7C N2C 1.369(5) . ?
C8C N5C 1.317(5) . ?
C8C N1C 1.328(6) . ?
C8C N2C 1.369(6) . ?
C9C N4C 1.311(6) . ?
C9C N1C 1.361(5) . ?
C9C N3C 1.388(6) . ?
C3D C4D 1.370(5) . ?
C3D C2D 1.375(6) . ?
C2D C1D 1.383(6) . ?
C1D C6D 1.401(5) . ?
C6D C5D 1.380(6) . ?
C6D C7D 1.460(6) . ?
C5D C4D 1.382(6) . ?
C7D N3D 1.289(6) . ?
C7D N2D 1.369(5) . ?
C9D N4D 1.312(6) . ?
C9D N1D 1.349(5) . ?
C9D N3D 1.382(6) . ?
C8D N5D 1.329(5) . ?
C8D N1D 1.340(5) . ?
C8D N2D 1.358(6) . ?
C3E C4E 1.364(7) . ?
C3E C2E 1.372(6) . ?
C2E C1E 1.382(6) . ?
C1E C6E 1.388(6) . ?
C6E C5E 1.379(5) . ?
C6E C7E 1.477(6) . ?
C5E C4E 1.398(6) . ?
C7E N3E 1.302(5) . ?
C7E N2E 1.364(6) . ?
C9E N4E 1.320(5) . ?
C9E N1E 1.348(6) . ?
C9E N3E 1.368(5) . ?
C8E N5E 1.315(6) . ?
C8E N1E 1.328(5) . ?
C8E N2E 1.358(5) . ?
C3F C4F 1.359(7) . ?
C3F C2F 1.386(6) . ?
C2F C1F 1.386(6) . ?
C1F C6F 1.375(6) . ?
C6F C5F 1.386(5) . ?
C6F C7F 1.488(6) . ?
C5F C4F 1.395(6) . ?
C7F N3F 1.298(5) . ?
C7F N2F 1.359(6) . ?
C9F N4F 1.313(5) . ?
C9F N1F 1.353(6) . ?
C9F N3F 1.366(5) . ?
C8F N5F 1.304(6) . ?
C8F N1F 1.314(5) . ?
C8F N2F 1.378(5) . ?
C3G C4G 1.374(7) . ?
C3G C2G 1.374(6) . ?
C4G C5G 1.382(6) . ?
C5G C6G 1.381(5) . ?
C6G C1G 1.370(6) . ?
C6G C7G 1.468(6) . ?
C1G C2G 1.395(6) . ?
C7G N3G 1.306(5) . ?
C7G N2G 1.351(6) . ?
C8G N5G 1.314(6) . ?
C8G N1G 1.329(5) . ?
C8G N2G 1.375(5) . ?
C9G N4G 1.319(5) . ?
C9G N1G 1.350(5) . ?
C9G N3G 1.377(5) . ?
C3H C4H 1.356(6) . ?
C3H C2H 1.377(6) . ?
C2H C1H 1.381(6) . ?
C1H C6H 1.387(6) . ?
C6H C5H 1.391(5) . ?
C6H C7H 1.473(6) . ?
C5H C4H 1.390(6) . ?
C7H N3H 1.311(5) . ?
C7H N2H 1.353(5) . ?
C9H N4H 1.316(5) . ?
C9H N1H 1.329(6) . ?
C9H N3H 1.384(5) . ?
C8H N5H 1.311(6) . ?
C8H N1H 1.321(5) . ?
C8H N2H 1.360(5) . ?
N1 O1 1.243(4) . ?
N1 O2 1.251(5) . ?
N1 O3 1.258(4) . ?
N2 O5 1.232(4) . ?
N2 O4 1.245(4) . ?
N2 O6 1.258(5) . ?
N3 O8 1.240(5) . ?
N3 O7 1.247(4) . ?
N3 O9 1.258(5) . ?
N4 O11 1.228(5) . ?
N4 O10 1.247(5) . ?
N4 O12 1.258(4) . ?
N5 O14 1.242(4) . ?
N5 O15 1.245(5) . ?
N5 O13 1.250(5) . ?
N6 O16 1.241(4) . ?
N6 O17 1.242(5) . ?
N6 O18 1.257(4) . ?
N7 O21 1.237(5) . ?
N7 O20 1.243(5) . ?
N7 O19 1.252(4) . ?
N8 O24 1.237(5) . ?
N8 O23 1.256(4) . ?
N8 O22 1.258(5) . ?

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
C2A C3A C4A 118.9(5) . . ?
C3A C2A C1A 121.8(5) . . ?
C6A C1A C2A 119.4(5) . . ?
C1A C6A C5A 119.1(5) . . ?
C1A C6A C7A 117.6(5) . . ?
C5A C6A C7A 123.2(4) . . ?
C4A C5A C6A 120.3(5) . . ?
C3A C4A C5A 120.4(5) . . ?
N3A C7A N2A 120.8(5) . . ?
N3A C7A C6A 121.1(4) . . ?
N2A C7A C6A 118.1(5) . . ?
N4A C9A N3A 116.0(4) . . ?
N4A C9A N1A 117.7(5) . . ?
N3A C9A N1A 126.3(5) . . ?
N1A C8A N5A 121.5(5) . . ?
N1A C8A N2A 121.3(4) . . ?
N5A C8A N2A 117.2(4) . . ?
C8A N2A C7A 119.8(4) . . ?
C7A N3A C9A 116.2(4) . . ?
C8A N1A C9A 115.5(4) . . ?
C2B C3B C4B 120.2(6) . . ?
C3B C4B C5B 119.4(6) . . ?
C6B C5B C4B 120.0(6) . . ?
C5B C6B C1B 120.0(5) . . ?
C5B C6B C7B 122.2(5) . . ?
C1B C6B C7B 117.8(5) . . ?
C6B C1B C2B 119.2(6) . . ?
C3B C2B C1B 121.3(6) . . ?
N3B C7B N2B 120.9(4) . . ?
N3B C7B C6B 119.6(4) . . ?
N2B C7B C6B 119.4(4) . . ?
N1B C8B N5B 122.4(5) . . ?
N1B C8B N2B 121.5(4) . . ?
N5B C8B N2B 116.1(5) . . ?
N4B C9B N1B 117.5(5) . . ?
N4B C9B N3B 116.9(4) . . ?
N1B C9B N3B 125.6(5) . . ?
C7B N3B C9B 116.6(4) . . ?
C7B N2B C8B 119.7(4) . . ?
C8B N1B C9B 115.7(4) . . ?
C2C C3C C4C 119.4(5) . . ?
C5C C4C C3C 120.1(5) . . ?
C6C C5C C4C 120.2(4) . . ?
C5C C6C C1C 119.7(5) . . ?
C5C C6C C7C 123.9(4) . . ?
C1C C6C C7C 116.4(5) . . ?
C2C C1C C6C 120.0(5) . . ?
C1C C2C C3C 120.5(5) . . ?
N3C C7C N2C 122.6(5) . . ?
N3C C7C C6C 120.4(4) . . ?
N2C C7C C6C 117.0(4) . . ?
N5C C8C N1C 121.3(5) . . ?
N5C C8C N2C 116.5(5) . . ?
N1C C8C N2C 122.2(4) . . ?
N4C C9C N1C 117.4(5) . . ?
N4C C9C N3C 117.0(4) . . ?
N1C C9C N3C 125.6(4) . . ?
C7C N3C C9C 116.2(4) . . ?
C8C N2C C7C 119.0(4) . . ?
C8C N1C C9C 114.4(4) . . ?
C4D C3D C2D 119.5(5) . . ?
C3D C2D C1D 120.9(4) . . ?
C2D C1D C6D 120.1(5) . . ?
C5D C6D C1D 117.7(5) . . ?
C5D C6D C7D 124.7(4) . . ?
C1D C6D C7D 117.5(4) . . ?
C6D C5D C4D 121.7(4) . . ?
C3D C4D C5D 120.0(5) . . ?
N3D C7D N2D 121.2(5) . . ?
N3D C7D C6D 120.9(4) . . ?
N2D C7D C6D 117.8(4) . . ?
N4D C9D N1D 117.8(5) . . ?
N4D C9D N3D 117.1(4) . . ?
N1D C9D N3D 125.1(5) . . ?
N5D C8D N1D 119.9(5) . . ?
N5D C8D N2D 118.3(5) . . ?
N1D C8D N2D 121.8(4) . . ?
C8D N2D C7D 119.8(4) . . ?
C7D N3D C9D 117.0(4) . . ?
C8D N1D C9D 115.1(4) . . ?
C4E C3E C2E 119.8(5) . . ?
C3E C2E C1E 120.1(5) . . ?
C2E C1E C6E 120.1(4) . . ?
C5E C6E C1E 119.9(4) . . ?
C5E C6E C7E 122.2(5) . . ?
C1E C6E C7E 117.8(4) . . ?
C6E C5E C4E 118.8(5) . . ?
C3E C4E C5E 121.2(5) . . ?
N3E C7E N2E 121.8(4) . . ?
N3E C7E C6E 119.8(5) . . ?
N2E C7E C6E 118.4(4) . . ?
N4E C9E N1E 117.9(4) . . ?
N4E C9E N3E 115.6(5) . . ?
N1E C9E N3E 126.5(4) . . ?
N5E C8E N1E 120.9(4) . . ?
N5E C8E N2E 117.5(4) . . ?
N1E C8E N2E 121.6(5) . . ?
C8E N2E C7E 119.7(4) . . ?
C7E N3E C9E 115.3(4) . . ?
C8E N1E C9E 115.0(4) . . ?
C4F C3F C2F 120.4(5) . . ?
C1F C2F C3F 118.9(5) . . ?
C6F C1F C2F 120.7(5) . . ?
C1F C6F C5F 120.4(4) . . ?
C1F C6F C7F 117.5(4) . . ?
C5F C6F C7F 122.1(5) . . ?
C6F C5F C4F 118.3(5) . . ?
C3F C4F C5F 121.2(5) . . ?
N3F C7F N2F 122.7(4) . . ?
N3F C7F C6F 119.8(5) . . ?
N2F C7F C6F 117.5(4) . . ?
N4F C9F N1F 118.5(4) . . ?
N4F C9F N3F 115.4(5) . . ?
N1F C9F N3F 126.1(4) . . ?
N5F C8F N1F 120.9(4) . . ?
N5F C8F N2F 117.6(4) . . ?
N1F C8F N2F 121.5(5) . . ?
C7F N2F C8F 118.6(4) . . ?
C7F N3F C9F 115.2(4) . . ?
C8F N1F C9F 115.5(4) . . ?
C4G C3G C2G 121.2(5) . . ?
C3G C4G C5G 120.0(5) . . ?
C6G C5G C4G 120.2(5) . . ?
C1G C6G C5G 118.8(4) . . ?
C1G C6G C7G 119.2(4) . . ?
C5G C6G C7G 122.0(5) . . ?
C6G C1G C2G 122.1(5) . . ?
C3G C2G C1G 117.7(5) . . ?
N3G C7G N2G 121.3(4) . . ?
N3G C7G C6G 119.6(5) . . ?
N2G C7G C6G 119.2(4) . . ?
N5G C8G N1G 121.8(4) . . ?
N5G C8G N2G 118.3(4) . . ?
N1G C8G N2G 119.9(5) . . ?
N4G C9G N1G 117.7(4) . . ?
N4G C9G N3G 115.8(5) . . ?
N1G C9G N3G 126.5(4) . . ?
C7G N3G C9G 115.2(4) . . ?
C7G N2G C8G 121.3(4) . . ?
C8G N1G C9G 115.5(4) . . ?
C4H C3H C2H 120.9(5) . . ?
C3H C2H C1H 118.9(5) . . ?
C2H C1H C6H 121.6(5) . . ?
C1H C6H C5H 118.2(4) . . ?
C1H C6H C7H 119.3(4) . . ?
C5H C6H C7H 122.3(5) . . ?
C4H C5H C6H 120.1(5) . . ?
C3H C4H C5H 120.4(5) . . ?
N3H C7H N2H 122.3(4) . . ?
N3H C7H C6H 118.6(4) . . ?
N2H C7H C6H 119.0(4) . . ?
N4H C9H N1H 118.8(4) . . ?
N4H C9H N3H 114.3(5) . . ?
N1H C9H N3H 126.9(4) . . ?
N5H C8H N1H 120.9(4) . . ?
N5H C8H N2H 116.9(4) . . ?
N1H C8H N2H 122.2(5) . . ?
C7H N2H C8H 119.2(4) . . ?
C8H N1H C9H 114.9(4) . . ?
C7H N3H C9H 114.3(4) . . ?
O1 N1 O2 120.6(4) . . ?
O1 N1 O3 119.9(4) . . ?
O2 N1 O3 119.5(4) . . ?
O5 N2 O4 120.3(4) . . ?
O5 N2 O6 120.0(4) . . ?
O4 N2 O6 119.8(4) . . ?
O8 N3 O7 119.9(4) . . ?
O8 N3 O9 120.1(4) . . ?
O7 N3 O9 120.1(4) . . ?
O11 N4 O10 121.3(4) . . ?
O11 N4 O12 120.3(5) . . ?
O10 N4 O12 118.4(5) . . ?
O14 N5 O15 120.4(4) . . ?
O14 N5 O13 119.4(5) . . ?
O15 N5 O13 120.1(4) . . ?
O16 N6 O17 121.2(4) . . ?
O16 N6 O18 118.4(5) . . ?
O17 N6 O18 120.4(4) . . ?
O21 N7 O20 120.6(4) . . ?
O21 N7 O19 119.8(4) . . ?
O20 N7 O19 119.5(4) . . ?
O24 N8 O23 121.1(4) . . ?
O24 N8 O22 120.5(4) . . ?
O23 N8 O22 118.4(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
N2A H3 O19 0.83(4) 2.04(4) 2.851(5) 164(4) 2_556
N4A H4A1 O11 0.877(17) 2.075(19) 2.949(5) 175(4) .
N4A H4A2 N1B 0.878(18) 2.151(19) 3.019(5) 170(4) 2_566
N5A H5A1 O9 0.865(17) 2.07(3) 2.854(5) 150(4) 1_455
N5A H5A2 O21 0.865(18) 2.030(19) 2.892(6) 174(4) 2_556
N2B H8 O23 0.91(4) 1.96(4) 2.855(5) 167(4) 1_455
N5B H5B2 O10 0.848(17) 2.16(3) 2.875(5) 142(3) 2_566
N5B H5B1 O22 0.869(17) 2.021(18) 2.889(5) 177(5) 1_455
N4B H4B1 N1A 0.875(18) 2.15(2) 3.012(5) 167(4) 2_566
N4B H4B2 O8 0.864(17) 2.04(2) 2.893(5) 170(4) 2_666
N2C H5 O12 0.86(4) 2.01(4) 2.854(5) 169(4) 2_666
N5C H5C1 O22 0.871(17) 2.06(2) 2.880(5) 157(3) .
N5C H5C2 O10 0.874(17) 2.04(2) 2.890(5) 164(4) 2_666
N4C H4C1 N1D 0.900(18) 2.096(19) 2.997(5) 179(4) .
N4C H4C2 O20 0.881(17) 2.087(19) 2.940(5) 163(4) .
N2D H6 O7 0.82(4) 2.08(4) 2.871(5) 163(4) 2_656
N4D H4D1 N1C 0.863(18) 2.178(18) 3.041(5) 177(4) .
N4D H4D2 O24 0.887(17) 2.04(2) 2.916(4) 168(4) .
N5D H5D1 O21 0.867(17) 2.08(3) 2.883(5) 153(4) .
N5D H5D2 O9 0.871(17) 2.040(19) 2.905(5) 172(4) 2_656
N2E H4 O17 0.893(18) 1.940(19) 2.829(5) 173(4) .
N4E H4E1 N1F 0.888(17) 2.148(17) 3.034(5) 176(3) 1_655
N4E H4E2 O5 0.853(18) 2.07(2) 2.909(6) 168(5) 2_766
N5E H5E1 O3 0.867(18) 2.11(3) 2.874(5) 147(3) 2_766
N5E H5E2 O18 0.864(17) 2.030(19) 2.890(5) 174(4) .
N2F H7 O15 0.88(3) 1.97(4) 2.852(5) 176(4) .
N4F H4F1 N1E 0.860(17) 2.136(18) 2.994(5) 175(4) 1_455
N4F H4F2 O1 0.843(18) 2.24(3) 3.003(5) 150(4) 2_666
N5F H5F1 O4 0.882(18) 2.07(3) 2.889(5) 155(3) 2_666
N5F H5F2 O13 0.873(17) 2.01(2) 2.877(5) 171(4) .
N2G H2 O6 0.889(18) 1.966(19) 2.850(5) 173(4) .
N5G H5G1 O13 0.875(18) 2.07(3) 2.886(5) 155(3) 2_666
N5G H5G2 O4 0.864(17) 2.03(2) 2.886(5) 171(4) .
N4G H4G1 N1H 0.854(17) 2.177(18) 3.030(5) 177(4) .
N4G H4G2 O16 0.850(18) 2.069(19) 2.913(5) 172(4) 2_656
N2H H1 O2 0.94(3) 1.96(4) 2.850(5) 157(3) 1_445
N4H H4H1 N1G 0.854(17) 2.159(18) 3.008(5) 173(4) .
N4H H4H2 O14 0.849(18) 2.107(18) 2.953(5) 175(5) 2_666
N5H H5H1 O18 0.859(18) 2.13(3) 2.883(5) 147(3) 2_656
N5H H5H2 O3 0.874(17) 1.965(19) 2.835(5) 173(4) 1_445

_refine_diff_density_max         0.252
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.054



