# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 2432519'
loop_
_audit_author_name
_audit_author_address
'Ivan Ananyev'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2025-03-19 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H4 N10 O2'
_chemical_formula_sum            'C5 H4 N10 O2'
_chemical_formula_weight         236.18

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.754(2)
_cell_length_b                   9.061(3)
_cell_length_c                   14.743(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.556(9)
_cell_angle_gamma                90
_cell_volume                     892.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    97
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.107
_exptl_absorpt_coefficient_mu    0.144
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5172
_diffrn_reflns_av_unetI/netI     0.1427
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.647
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2037
_reflns_number_gt                1253
_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       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0833P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2037
_refine_ls_number_parameters     170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1617
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   0.793
_refine_ls_restrained_S_all      0.793
_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
O1 O 0.1888(3) 0.73684(18) 0.62160(12) 0.0295(5) Uani 1 1 d . . . . .
O2 O 0.4131(3) 0.00650(17) 0.26882(12) 0.0280(5) Uani 1 1 d . . . . .
N1 N 0.1050(3) 0.8448(2) 0.55844(16) 0.0268(5) Uani 1 1 d . . . . .
N2 N 0.2359(3) 0.6107(2) 0.57699(15) 0.0284(6) Uani 1 1 d . . . . .
N3 N 0.0318(4) 0.8519(3) 0.39698(17) 0.0307(6) Uani 1 1 d . . . . .
H3NB H -0.036(5) 0.940(3) 0.399(2) 0.040(8) Uiso 1 1 d . . . . .
H3NA H 0.013(5) 0.797(3) 0.346(2) 0.046(9) Uiso 1 1 d . . . . .
N4 N 0.2080(3) 0.5368(2) 0.42300(15) 0.0233(5) Uani 1 1 d . . . . .
N5 N 0.1487(3) 0.5633(2) 0.33411(15) 0.0275(6) Uani 1 1 d . . . . .
N6 N 0.1858(3) 0.4420(2) 0.29114(15) 0.0272(5) Uani 1 1 d . . . . .
N7 N 0.2828(3) 0.4005(2) 0.44085(15) 0.0234(5) Uani 1 1 d . . . . .
N8 N 0.3337(3) 0.1523(2) 0.25440(15) 0.0279(6) Uani 1 1 d . . . . .
N9 N 0.4040(3) 0.1020(2) 0.40731(15) 0.0231(5) Uani 1 1 d . . . . .
N10 N 0.5288(4) -0.1406(2) 0.39203(18) 0.0281(6) Uani 1 1 d . . . . .
H1NB H 0.568(5) -0.141(3) 0.454(3) 0.046(9) Uiso 1 1 d . . . . .
H1NA H 0.569(4) -0.213(3) 0.3526(19) 0.033(8) Uiso 1 1 d . . . . .
C1 C 0.0997(4) 0.7853(3) 0.47677(18) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.1838(4) 0.6403(3) 0.49094(18) 0.0233(6) Uani 1 1 d . . . . .
C3 C 0.2671(4) 0.3462(3) 0.35721(17) 0.0225(6) Uani 1 1 d . . . . .
C4 C 0.3341(4) 0.1977(3) 0.33816(17) 0.0219(6) Uani 1 1 d . . . . .
C5 C 0.4512(4) -0.0130(3) 0.35992(18) 0.0237(6) 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 N2 1.379(3) . ?
O1 N1 1.410(3) . ?
O2 C5 1.341(3) . ?
O2 N8 1.430(2) . ?
N1 C1 1.315(3) . ?
N2 C2 1.293(3) . ?
N3 C1 1.340(3) . ?
N3 H3NB 0.93(3) . ?
N3 H3NA 0.89(3) . ?
N4 N5 1.334(3) . ?
N4 N7 1.345(3) . ?
N4 C2 1.400(3) . ?
N5 N6 1.311(3) . ?
N6 C3 1.358(3) . ?
N7 C3 1.317(3) . ?
N8 C4 1.301(3) . ?
N9 C5 1.320(3) . ?
N9 C4 1.368(3) . ?
N10 C5 1.327(3) . ?
N10 H1NB 0.92(4) . ?
N10 H1NA 0.94(3) . ?
C1 C2 1.434(3) . ?
C3 C4 1.460(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
N2 O1 N1 111.01(18) . . ?
C5 O2 N8 106.41(18) . . ?
C1 N1 O1 105.88(19) . . ?
C2 N2 O1 104.33(19) . . ?
C1 N3 H3NB 117.6(19) . . ?
C1 N3 H3NA 118.4(19) . . ?
H3NB N3 H3NA 120(3) . . ?
N5 N4 N7 114.0(2) . . ?
N5 N4 C2 122.2(2) . . ?
N7 N4 C2 123.8(2) . . ?
N6 N5 N4 105.84(19) . . ?
N5 N6 C3 106.0(2) . . ?
C3 N7 N4 100.60(19) . . ?
C4 N8 O2 101.73(19) . . ?
C5 N9 C4 100.9(2) . . ?
C5 N10 H1NB 113.6(19) . . ?
C5 N10 H1NA 121.2(16) . . ?
H1NB N10 H1NA 123(2) . . ?
N1 C1 N3 125.3(2) . . ?
N1 C1 C2 106.6(2) . . ?
N3 C1 C2 128.0(3) . . ?
N2 C2 N4 121.3(2) . . ?
N2 C2 C1 112.2(2) . . ?
N4 C2 C1 126.6(2) . . ?
N7 C3 N6 113.6(2) . . ?
N7 C3 C4 122.7(2) . . ?
N6 C3 C4 123.7(2) . . ?
N8 C4 N9 117.3(2) . . ?
N8 C4 C3 121.1(2) . . ?
N9 C4 C3 121.6(2) . . ?
N9 C5 N10 127.8(3) . . ?
N9 C5 O2 113.6(2) . . ?
N10 C5 O2 118.6(2) . . ?

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
N2 O1 N1 C1 0.4(3) . . . . ?
N1 O1 N2 C2 0.1(3) . . . . ?
N7 N4 N5 N6 -0.4(3) . . . . ?
C2 N4 N5 N6 -177.3(2) . . . . ?
N4 N5 N6 C3 0.0(3) . . . . ?
N5 N4 N7 C3 0.6(3) . . . . ?
C2 N4 N7 C3 177.4(2) . . . . ?
C5 O2 N8 C4 -0.6(2) . . . . ?
O1 N1 C1 N3 -179.4(2) . . . . ?
O1 N1 C1 C2 -0.7(3) . . . . ?
O1 N2 C2 N4 -179.7(2) . . . . ?
O1 N2 C2 C1 -0.6(3) . . . . ?
N5 N4 C2 N2 177.6(2) . . . . ?
N7 N4 C2 N2 1.0(4) . . . . ?
N5 N4 C2 C1 -1.4(4) . . . . ?
N7 N4 C2 C1 -178.0(2) . . . . ?
N1 C1 C2 N2 0.9(3) . . . . ?
N3 C1 C2 N2 179.5(3) . . . . ?
N1 C1 C2 N4 179.9(2) . . . . ?
N3 C1 C2 N4 -1.5(4) . . . . ?
N4 N7 C3 N6 -0.6(3) . . . . ?
N4 N7 C3 C4 178.6(2) . . . . ?
N5 N6 C3 N7 0.4(3) . . . . ?
N5 N6 C3 C4 -178.8(2) . . . . ?
O2 N8 C4 N9 0.2(3) . . . . ?
O2 N8 C4 C3 178.8(2) . . . . ?
C5 N9 C4 N8 0.2(3) . . . . ?
C5 N9 C4 C3 -178.3(2) . . . . ?
N7 C3 C4 N8 -173.6(2) . . . . ?
N6 C3 C4 N8 5.5(4) . . . . ?
N7 C3 C4 N9 4.9(4) . . . . ?
N6 C3 C4 N9 -176.0(2) . . . . ?
C4 N9 C5 N10 179.5(3) . . . . ?
C4 N9 C5 O2 -0.6(3) . . . . ?
N8 O2 C5 N9 0.8(3) . . . . ?
N8 O2 C5 N10 -179.3(2) . . . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2432520'
loop_
_audit_author_name
_audit_author_address
'Ivan Ananyev'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2025-03-19 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H2 N18 O4'
_chemical_formula_sum            'C10 H2 N18 O4'
_chemical_formula_weight         438.30

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                   8.9657(4)
_cell_length_b                   12.1892(5)
_cell_length_c                   16.1224(7)
_cell_angle_alpha                105.340(2)
_cell_angle_beta                 96.598(2)
_cell_angle_gamma                99.266(2)
_cell_volume                     1653.87(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    521
_cell_measurement_theta_min      3
_cell_measurement_theta_max      25

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.145
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19245
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.768
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7891
_reflns_number_gt                5402
_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       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7891
_refine_ls_number_parameters     594
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_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
O1A O 0.74196(15) 0.37281(10) 0.61300(8) 0.0329(3) Uani 1 1 d . . . . .
O1 O 0.62127(14) 0.69500(11) 1.04534(8) 0.0331(3) Uani 1 1 d . . . . .
O2A O 1.04305(15) 0.84710(12) 0.36724(8) 0.0375(3) Uani 1 1 d . . . . .
O2 O 0.73188(14) 1.32204(10) 0.94709(8) 0.0313(3) Uani 1 1 d . . . . .
N1A N 0.72524(15) 0.61901(12) 0.78152(9) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.67726(16) 0.57188(12) 0.83613(9) 0.0252(3) Uani 1 1 d . . . . .
N2A N 0.70707(17) 0.42221(12) 0.69308(9) 0.0279(3) Uani 1 1 d . . . . .
N2 N 0.63889(17) 0.60662(13) 0.97742(9) 0.0300(4) Uani 1 1 d . . . . .
N3A N 0.80612(17) 0.45596(12) 0.57647(9) 0.0273(3) Uani 1 1 d . . . . .
N3 N 0.62366(16) 0.79716(13) 1.02212(9) 0.0280(3) Uani 1 1 d . . . . .
N4A N 0.86754(14) 0.65807(11) 0.61792(8) 0.0189(3) Uani 1 1 d . . . . .
N4 N 0.64819(14) 0.85645(12) 0.89850(8) 0.0190(3) Uani 1 1 d . . . . .
N5A N 0.91487(15) 0.75916(12) 0.68076(9) 0.0222(3) Uani 1 1 d . . . . .
N5 N 0.62323(16) 0.83532(13) 0.81175(9) 0.0238(3) Uani 1 1 d . . . . .
N6A N 0.97476(15) 0.83321(12) 0.64202(9) 0.0230(3) Uani 1 1 d . . . . .
N6 N 0.62557(16) 0.93641(12) 0.79808(9) 0.0233(3) Uani 1 1 d . . . . .
N7A N 0.89507(15) 0.66260(12) 0.53938(8) 0.0210(3) Uani 1 1 d . . . . .
N7 N 0.66509(15) 0.96856(12) 0.94274(9) 0.0219(3) Uani 1 1 d . . . . .
N8A N 1.12279(16) 0.92364(13) 0.50888(10) 0.0279(3) Uani 1 1 d . . . . .
N8 N 0.62905(16) 1.18687(13) 0.82411(9) 0.0269(3) Uani 1 1 d . . . . .
N9A N 0.96458(18) 0.77271(13) 0.40741(10) 0.0341(4) Uani 1 1 d . . . . .
N9 N 0.73456(17) 1.21540(13) 0.96455(9) 0.0282(4) Uani 1 1 d . . . . .
C1A C 0.74659(18) 0.53363(14) 0.70682(10) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.65466(18) 0.65092(15) 0.91249(11) 0.0225(4) Uani 1 1 d . . . . .
C2A C 0.80774(18) 0.55357(14) 0.63400(10) 0.0198(4) Uani 1 1 d . . . . .
C2 C 0.64479(17) 0.77030(15) 0.94117(10) 0.0205(4) Uani 1 1 d . . . . .
C3A C 0.96207(18) 0.77246(14) 0.55672(11) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.65167(18) 1.01582(15) 0.87825(10) 0.0200(4) Uani 1 1 d . . . . .
C4A C 1.01647(18) 0.82290(14) 0.49042(11) 0.0218(4) Uani 1 1 d . . . . .
C4 C 0.67187(18) 1.13993(15) 0.89009(11) 0.0218(4) Uani 1 1 d . . . . .
C5A C 1.13351(19) 0.93379(16) 0.43201(12) 0.0276(4) Uani 1 1 d . . . . .
H5AA H 1.1993 0.9967 0.4221 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6688(2) 1.29627(16) 0.86354(11) 0.0292(4) Uani 1 1 d . . . . .
H5A H 0.6543 1.3540 0.8354 0.035 Uiso 1 1 calc R U . . .
O1C O 0.48958(13) 1.19383(10) 0.60972(7) 0.0268(3) Uani 1 1 d . . . . .
O1B O -0.02122(13) 1.02997(10) 0.89761(7) 0.0266(3) Uani 1 1 d . . . . .
N1C N 0.25378(15) 1.08116(12) 0.73364(9) 0.0230(3) Uani 1 1 d . . . . .
N1B N 0.26426(14) 1.00008(11) 0.76629(8) 0.0192(3) Uani 1 1 d . . . . .
N2C N 0.38260(16) 1.19730(12) 0.66349(9) 0.0241(3) Uani 1 1 d . . . . .
N2B N 0.07191(16) 1.07149(12) 0.84706(9) 0.0239(3) Uani 1 1 d . . . . .
N3C N 0.52937(16) 1.08617(12) 0.58691(9) 0.0237(3) Uani 1 1 d . . . . .
N3B N 0.00126(16) 0.92238(12) 0.90387(9) 0.0235(3) Uani 1 1 d . . . . .
N4C N 0.46174(15) 0.91028(11) 0.61747(8) 0.0184(3) Uani 1 1 d . . . . .
N4B N 0.16120(14) 0.79723(11) 0.84905(8) 0.0175(3) Uani 1 1 d . . . . .
N5C N 0.58876(15) 0.87021(12) 0.59755(9) 0.0226(3) Uani 1 1 d . . . . .
N5B N 0.30779(15) 0.79147(12) 0.84549(8) 0.0206(3) Uani 1 1 d . . . . .
N6C N 0.56127(16) 0.76174(12) 0.59676(9) 0.0232(3) Uani 1 1 d . . . . .
N6B N 0.31659(15) 0.68436(12) 0.84208(8) 0.0210(3) Uani 1 1 d . . . . .
N7C N 0.35244(15) 0.83139(11) 0.62956(8) 0.0189(3) Uani 1 1 d . . . . .
N7B N 0.07226(15) 0.69811(11) 0.84874(8) 0.0209(3) Uani 1 1 d . . . . .
C1C C 0.35858(18) 1.09519(14) 0.67714(10) 0.0190(3) Uani 1 1 d . . . . .
C1B C 0.15269(17) 0.99237(14) 0.82192(10) 0.0183(3) Uani 1 1 d . . . . .
C2C C 0.44972(18) 1.02636(14) 0.62779(10) 0.0191(4) Uani 1 1 d . . . . .
C2B C 0.10827(18) 0.90084(14) 0.85794(10) 0.0185(3) Uani 1 1 d . . . . .
C3C C 0.41813(17) 0.74015(10) 0.61676(10) 0.0184(3) Uani 1 1 d D . . . .
C3B C 0.17337(18) 0.62980(14) 0.84443(10) 0.0191(4) Uani 1 1 d . . . . .
N8B N 0.22733(18) 0.43099(13) 0.81761(9) 0.0295(4) Uani 1 1 d . . . . .
C4B C 0.13189(19) 0.50752(15) 0.83947(11) 0.0231(4) Uani 1 1 d . U . . .
C5B C 0.1401(2) 0.33480(16) 0.81623(12) 0.0316(4) Uani 1 1 d . . . . .
H5BA H 0.1725 0.2626 0.8017 0.038 Uiso 1 1 calc R U . . .
O2B O 0.00256(15) 0.34367(11) 0.83648(9) 0.0408(3) Uani 1 1 d . U . . .
N9B N -0.00229(18) 0.46276(13) 0.85182(11) 0.0402(4) Uani 1 1 d . U . . .
C4C C 0.34245(15) 0.63074(9) 0.62785(12) 0.0177(4) Uani 0.900(3) 1 d D . P A 1
C5C C 0.30573(17) 0.46457(10) 0.63957(13) 0.0236(5) Uani 0.900(3) 1 d D . P A 1
H5CA H 0.3185 0.3896 0.6422 0.028 Uiso 0.900(3) 1 calc R U P A 1
O2C O 0.17521(14) 0.50262(10) 0.65057(8) 0.0238(4) Uani 0.900(3) 1 d D . P A 1
N8C N 0.41254(14) 0.53823(11) 0.62515(11) 0.0239(4) Uani 0.900(3) 1 d D . P A 1
N9C N 0.20065(15) 0.61519(10) 0.64186(11) 0.0207(4) Uani 0.900(3) 1 d D . P A 1
O2C' O 0.3626(13) 0.4460(5) 0.6121(8) 0.0238(4) Uani 0.100(3) 1 d D . P A 2
N9C' N 0.4563(11) 0.5435(8) 0.6018(10) 0.0207(4) Uani 0.100(3) 1 d D . P A 2
C5C' C 0.2367(13) 0.4814(9) 0.6375(12) 0.0236(5) Uani 0.100(3) 1 d D . P A 2
H5CB H 0.1573 0.4328 0.6530 0.028 Uiso 0.100(3) 1 calc R U P A 2
N8C' N 0.2330(13) 0.5874(8) 0.6392(11) 0.0239(4) Uani 0.100(3) 1 d D . P A 2
C4C' C 0.3640(13) 0.6173(3) 0.6072(9) 0.0177(4) Uani 0.100(3) 1 d D . P A 2


_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
O1A N2A 1.3673(17) . ?
O1A N3A 1.3824(17) . ?
O1 N2 1.3619(18) . ?
O1 N3 1.3896(18) . ?
O2A C5A 1.346(2) . ?
O2A N9A 1.3953(18) . ?
O2 C5 1.333(2) . ?
O2 N9 1.4042(18) . ?
N1A N1 1.2512(18) . ?
N1A C1A 1.423(2) . ?
N1 C1 1.406(2) . ?
N2A C1A 1.299(2) . ?
N2 C1 1.310(2) . ?
N3A C2A 1.298(2) . ?
N3 C2 1.303(2) . ?
N4A N7A 1.3311(17) . ?
N4A N5A 1.3405(18) . ?
N4A C2A 1.401(2) . ?
N4 N7 1.3387(18) . ?
N4 N5 1.3384(18) . ?
N4 C2 1.398(2) . ?
N5A N6A 1.3085(18) . ?
N5 N6 1.3053(19) . ?
N6A C3A 1.360(2) . ?
N6 C3 1.363(2) . ?
N7A C3A 1.318(2) . ?
N7 C3 1.318(2) . ?
N8A C5A 1.290(2) . ?
N8A C4A 1.367(2) . ?
N8 C5 1.287(2) . ?
N8 C4 1.380(2) . ?
N9A C4A 1.309(2) . ?
N9 C4 1.303(2) . ?
C1A C2A 1.412(2) . ?
C1 C2 1.426(2) . ?
C3A C4A 1.459(2) . ?
C3 C4 1.452(2) . ?
C5A H5AA 0.9500 . ?
C5 H5A 0.9500 . ?
O1C N2C 1.3631(17) . ?
O1C N3C 1.3820(17) . ?
O1B N2B 1.3624(17) . ?
O1B N3B 1.3860(17) . ?
N1C N1B 1.2476(18) . ?
N1C C1C 1.403(2) . ?
N1B C1B 1.4264(19) . ?
N2C C1C 1.309(2) . ?
N2B C1B 1.305(2) . ?
N3C C2C 1.292(2) . ?
N3B C2B 1.296(2) . ?
N4C N7C 1.3275(17) . ?
N4C N5C 1.3487(18) . ?
N4C C2C 1.404(2) . ?
N4B N7B 1.3346(17) . ?
N4B N5B 1.3344(17) . ?
N4B C2B 1.398(2) . ?
N5C N6C 1.3017(18) . ?
N5B N6B 1.3077(18) . ?
N6C C3C 1.3607(19) . ?
N6B C3B 1.357(2) . ?
N7C C3C 1.3205(19) . ?
N7B C3B 1.322(2) . ?
C1C C2C 1.422(2) . ?
C1B C2B 1.412(2) . ?
C3C C4C' 1.4589(10) . ?
C3C C4C 1.4607(9) . ?
C3B C4B 1.455(2) . ?
N8B C5B 1.294(2) . ?
N8B C4B 1.371(2) . ?
C4B N9B 1.298(2) . ?
C5B O2B 1.325(2) . ?
C5B H5BA 0.9500 . ?
O2B N9B 1.4154(19) . ?
C4C N9C 1.3093(9) . ?
C4C N8C 1.3700(8) . ?
C5C N8C 1.2892(9) . ?
C5C O2C 1.3397(8) . ?
C5C H5CA 0.9500 . ?
O2C N9C 1.4010(9) . ?
O2C' C5C' 1.3413(9) . ?
O2C' N9C' 1.4003(10) . ?
N9C' C4C' 1.3102(10) . ?
C5C' N8C' 1.2918(10) . ?
C5C' H5CB 0.9500 . ?
N8C' C4C' 1.3707(10) . ?

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
N2A O1A N3A 111.53(12) . . ?
N2 O1 N3 111.47(12) . . ?
C5A O2A N9A 106.10(13) . . ?
C5 O2 N9 106.11(13) . . ?
N1 N1A C1A 110.34(14) . . ?
N1A N1 C1 113.79(14) . . ?
C1A N2A O1A 105.79(13) . . ?
C1 N2 O1 106.03(14) . . ?
C2A N3A O1A 103.93(13) . . ?
C2 N3 O1 104.62(13) . . ?
N7A N4A N5A 114.21(13) . . ?
N7A N4A C2A 122.10(13) . . ?
N5A N4A C2A 123.41(13) . . ?
N7 N4 N5 114.08(13) . . ?
N7 N4 C2 121.46(13) . . ?
N5 N4 C2 124.25(13) . . ?
N6A N5A N4A 105.50(13) . . ?
N6 N5 N4 105.61(13) . . ?
N5A N6A C3A 106.07(13) . . ?
N5 N6 C3 106.36(13) . . ?
C3A N7A N4A 100.96(13) . . ?
C3 N7 N4 100.94(13) . . ?
C5A N8A C4A 101.84(14) . . ?
C5 N8 C4 101.37(15) . . ?
C4A N9A O2A 103.03(14) . . ?
C4 N9 O2 102.87(13) . . ?
N2A C1A C2A 108.17(14) . . ?
N2A C1A N1A 124.89(15) . . ?
C2A C1A N1A 126.89(15) . . ?
N2 C1 N1 114.20(15) . . ?
N2 C1 C2 108.17(15) . . ?
N1 C1 C2 137.63(15) . . ?
N3A C2A N4A 119.29(14) . . ?
N3A C2A C1A 110.58(15) . . ?
N4A C2A C1A 130.13(15) . . ?
N3 C2 N4 117.90(15) . . ?
N3 C2 C1 109.71(15) . . ?
N4 C2 C1 132.34(15) . . ?
N7A C3A N6A 113.25(14) . . ?
N7A C3A C4A 122.88(15) . . ?
N6A C3A C4A 123.87(15) . . ?
N7 C3 N6 113.01(15) . . ?
N7 C3 C4 124.16(15) . . ?
N6 C3 C4 122.72(15) . . ?
N9A C4A N8A 115.19(15) . . ?
N9A C4A C3A 121.01(15) . . ?
N8A C4A C3A 123.80(15) . . ?
N9 C4 N8 115.09(15) . . ?
N9 C4 C3 121.71(15) . . ?
N8 C4 C3 123.19(15) . . ?
N8A C5A O2A 113.85(15) . . ?
N8A C5A H5AA 123.1 . . ?
O2A C5A H5AA 123.1 . . ?
N8 C5 O2 114.55(16) . . ?
N8 C5 H5A 122.7 . . ?
O2 C5 H5A 122.7 . . ?
N2C O1C N3C 111.57(11) . . ?
N2B O1B N3B 111.91(11) . . ?
N1B N1C C1C 114.36(13) . . ?
N1C N1B C1B 110.10(13) . . ?
C1C N2C O1C 105.70(13) . . ?
C1B N2B O1B 105.35(13) . . ?
C2C N3C O1C 104.64(13) . . ?
C2B N3B O1B 103.86(13) . . ?
N7C N4C N5C 113.99(13) . . ?
N7C N4C C2C 123.39(13) . . ?
N5C N4C C2C 122.58(13) . . ?
N7B N4B N5B 114.52(12) . . ?
N7B N4B C2B 123.07(13) . . ?
N5B N4B C2B 122.28(13) . . ?
N6C N5C N4C 105.56(12) . . ?
N6B N5B N4B 105.41(12) . . ?
N5C N6C C3C 106.25(12) . . ?
N5B N6B C3B 106.31(13) . . ?
C3C N7C N4C 101.06(12) . . ?
C3B N7B N4B 100.58(13) . . ?
N2C C1C N1C 115.05(14) . . ?
N2C C1C C2C 107.97(14) . . ?
N1C C1C C2C 136.98(15) . . ?
N2B C1B C2B 108.41(14) . . ?
N2B C1B N1B 124.11(15) . . ?
C2B C1B N1B 127.48(14) . . ?
N3C C2C N4C 119.30(14) . . ?
N3C C2C C1C 110.09(14) . . ?
N4C C2C C1C 130.61(14) . . ?
N3B C2B N4B 120.05(14) . . ?
N3B C2B C1B 110.47(14) . . ?
N4B C2B C1B 129.47(14) . . ?
N7C C3C N6C 113.14(11) . . ?
N7C C3C C4C' 134.0(5) . . ?
N6C C3C C4C' 112.2(5) . . ?
N7C C3C C4C 121.34(13) . . ?
N6C C3C C4C 125.45(13) . . ?
N7B C3B N6B 113.18(14) . . ?
N7B C3B C4B 122.64(15) . . ?
N6B C3B C4B 124.14(15) . . ?
C5B N8B C4B 100.79(15) . . ?
N9B C4B N8B 115.50(16) . . ?
N9B C4B C3B 121.51(15) . . ?
N8B C4B C3B 122.91(15) . . ?
N8B C5B O2B 115.55(16) . . ?
N8B C5B H5BA 122.2 . . ?
O2B C5B H5BA 122.2 . . ?
C5B O2B N9B 104.97(13) . . ?
C4B N9B O2B 103.17(14) . . ?
N9C C4C N8C 115.21(7) . . ?
N9C C4C C3C 121.33(11) . . ?
N8C C4C C3C 123.45(11) . . ?
N8C C5C O2C 114.35(6) . . ?
N8C C5C H5CA 122.8 . . ?
O2C C5C H5CA 122.8 . . ?
C5C O2C N9C 105.94(6) . . ?
C5C N8C C4C 101.59(6) . . ?
C4C N9C O2C 102.90(6) . . ?
C5C' O2C' N9C' 105.99(8) . . ?
C4C' N9C' O2C' 102.10(17) . . ?
N8C' C5C' O2C' 113.99(9) . . ?
N8C' C5C' H5CB 123.0 . . ?
O2C' C5C' H5CB 123.0 . . ?
C5C' N8C' C4C' 101.22(9) . . ?
N9C' C4C' N8C' 114.92(12) . . ?
N9C' C4C' C3C 122.5(8) . . ?
N8C' C4C' C3C 117.4(8) . . ?

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
C1A N1A N1 C1 179.40(13) . . . . ?
N3A O1A N2A C1A 0.54(18) . . . . ?
N3 O1 N2 C1 0.94(17) . . . . ?
N2A O1A N3A C2A -0.60(17) . . . . ?
N2 O1 N3 C2 -0.87(17) . . . . ?
N7A N4A N5A N6A 0.48(17) . . . . ?
C2A N4A N5A N6A 174.56(14) . . . . ?
N7 N4 N5 N6 0.80(16) . . . . ?
C2 N4 N5 N6 175.63(13) . . . . ?
N4A N5A N6A C3A -0.59(16) . . . . ?
N4 N5 N6 C3 -0.22(16) . . . . ?
N5A N4A N7A C3A -0.13(16) . . . . ?
C2A N4A N7A C3A -174.30(14) . . . . ?
N5 N4 N7 C3 -1.00(16) . . . . ?
C2 N4 N7 C3 -175.99(13) . . . . ?
C5A O2A N9A C4A 0.03(18) . . . . ?
C5 O2 N9 C4 -0.58(16) . . . . ?
O1A N2A C1A C2A -0.26(18) . . . . ?
O1A N2A C1A N1A 177.58(14) . . . . ?
N1 N1A C1A N2A 6.6(2) . . . . ?
N1 N1A C1A C2A -175.94(15) . . . . ?
O1 N2 C1 N1 178.88(13) . . . . ?
O1 N2 C1 C2 -0.62(18) . . . . ?
N1A N1 C1 N2 -165.14(14) . . . . ?
N1A N1 C1 C2 14.2(3) . . . . ?
O1A N3A C2A N4A 179.60(13) . . . . ?
O1A N3A C2A C1A 0.43(18) . . . . ?
N7A N4A C2A N3A 13.5(2) . . . . ?
N5A N4A C2A N3A -160.14(15) . . . . ?
N7A N4A C2A C1A -167.52(15) . . . . ?
N5A N4A C2A C1A 18.9(3) . . . . ?
N2A C1A C2A N3A -0.1(2) . . . . ?
N1A C1A C2A N3A -177.90(15) . . . . ?
N2A C1A C2A N4A -179.18(16) . . . . ?
N1A C1A C2A N4A 3.0(3) . . . . ?
O1 N3 C2 N4 178.29(13) . . . . ?
O1 N3 C2 C1 0.46(17) . . . . ?
N7 N4 C2 N3 15.2(2) . . . . ?
N5 N4 C2 N3 -159.23(14) . . . . ?
N7 N4 C2 C1 -167.53(16) . . . . ?
N5 N4 C2 C1 18.0(3) . . . . ?
N2 C1 C2 N3 0.10(19) . . . . ?
N1 C1 C2 N3 -179.23(19) . . . . ?
N2 C1 C2 N4 -177.31(16) . . . . ?
N1 C1 C2 N4 3.4(3) . . . . ?
N4A N7A C3A N6A -0.27(17) . . . . ?
N4A N7A C3A C4A 179.83(14) . . . . ?
N5A N6A C3A N7A 0.57(18) . . . . ?
N5A N6A C3A C4A -179.53(14) . . . . ?
N4 N7 C3 N6 0.84(16) . . . . ?
N4 N7 C3 C4 -175.47(14) . . . . ?
N5 N6 C3 N7 -0.42(18) . . . . ?
N5 N6 C3 C4 175.95(14) . . . . ?
O2A N9A C4A N8A -0.3(2) . . . . ?
O2A N9A C4A C3A 179.71(14) . . . . ?
C5A N8A C4A N9A 0.4(2) . . . . ?
C5A N8A C4A C3A -179.59(15) . . . . ?
N7A C3A C4A N9A 19.7(2) . . . . ?
N6A C3A C4A N9A -160.22(16) . . . . ?
N7A C3A C4A N8A -160.36(16) . . . . ?
N6A C3A C4A N8A 19.7(2) . . . . ?
O2 N9 C4 N8 0.68(18) . . . . ?
O2 N9 C4 C3 179.76(14) . . . . ?
C5 N8 C4 N9 -0.5(2) . . . . ?
C5 N8 C4 C3 -179.56(15) . . . . ?
N7 C3 C4 N9 13.9(3) . . . . ?
N6 C3 C4 N9 -162.04(15) . . . . ?
N7 C3 C4 N8 -167.07(15) . . . . ?
N6 C3 C4 N8 17.0(2) . . . . ?
C4A N8A C5A O2A -0.36(19) . . . . ?
N9A O2A C5A N8A 0.22(19) . . . . ?
C4 N8 C5 O2 0.06(19) . . . . ?
N9 O2 C5 N8 0.33(19) . . . . ?
C1C N1C N1B C1B -179.55(13) . . . . ?
N3C O1C N2C C1C 2.11(17) . . . . ?
N3B O1B N2B C1B -0.30(17) . . . . ?
N2C O1C N3C C2C -1.23(17) . . . . ?
N2B O1B N3B C2B 0.60(16) . . . . ?
N7C N4C N5C N6C -0.08(17) . . . . ?
C2C N4C N5C N6C 177.50(13) . . . . ?
N7B N4B N5B N6B 0.43(17) . . . . ?
C2B N4B N5B N6B 176.59(13) . . . . ?
N4C N5C N6C C3C -0.29(16) . . . . ?
N4B N5B N6B C3B -0.45(15) . . . . ?
N5C N4C N7C C3C 0.42(16) . . . . ?
C2C N4C N7C C3C -177.14(14) . . . . ?
N5B N4B N7B C3B -0.21(16) . . . . ?
C2B N4B N7B C3B -176.32(14) . . . . ?
O1C N2C C1C N1C 178.30(13) . . . . ?
O1C N2C C1C C2C -2.05(17) . . . . ?
N1B N1C C1C N2C -160.02(14) . . . . ?
N1B N1C C1C C2C 20.5(3) . . . . ?
O1B N2B C1B C2B -0.11(17) . . . . ?
O1B N2B C1B N1B 179.04(14) . . . . ?
N1C N1B C1B N2B -11.6(2) . . . . ?
N1C N1B C1B C2B 167.38(15) . . . . ?
O1C N3C C2C N4C 179.02(13) . . . . ?
O1C N3C C2C C1C -0.08(18) . . . . ?
N7C N4C C2C N3C -155.50(15) . . . . ?
N5C N4C C2C N3C 27.1(2) . . . . ?
N7C N4C C2C C1C 23.4(3) . . . . ?
N5C N4C C2C C1C -153.96(16) . . . . ?
N2C C1C C2C N3C 1.40(19) . . . . ?
N1C C1C C2C N3C -179.06(18) . . . . ?
N2C C1C C2C N4C -177.58(16) . . . . ?
N1C C1C C2C N4C 2.0(3) . . . . ?
O1B N3B C2B N4B -179.74(13) . . . . ?
O1B N3B C2B C1B -0.65(17) . . . . ?
N7B N4B C2B N3B 31.6(2) . . . . ?
N5B N4B C2B N3B -144.20(15) . . . . ?
N7B N4B C2B C1B -147.27(16) . . . . ?
N5B N4B C2B C1B 36.9(2) . . . . ?
N2B C1B C2B N3B 0.51(19) . . . . ?
N1B C1B C2B N3B -178.61(15) . . . . ?
N2B C1B C2B N4B 179.49(15) . . . . ?
N1B C1B C2B N4B 0.4(3) . . . . ?
N4C N7C C3C N6C -0.61(17) . . . . ?
N4C N7C C3C C4C' -170.2(8) . . . . ?
N4C N7C C3C C4C 176.72(14) . . . . ?
N5C N6C C3C N7C 0.60(18) . . . . ?
N5C N6C C3C C4C' 172.6(6) . . . . ?
N5C N6C C3C C4C -176.60(15) . . . . ?
N4B N7B C3B N6B -0.10(17) . . . . ?
N4B N7B C3B C4B -177.95(14) . . . . ?
N5B N6B C3B N7B 0.36(18) . . . . ?
N5B N6B C3B C4B 178.18(14) . . . . ?
C5B N8B C4B N9B 0.9(2) . . . . ?
C5B N8B C4B C3B -176.08(16) . . . . ?
N7B C3B C4B N9B -10.2(3) . . . . ?
N6B C3B C4B N9B 172.14(16) . . . . ?
N7B C3B C4B N8B 166.54(15) . . . . ?
N6B C3B C4B N8B -11.1(2) . . . . ?
C4B N8B C5B O2B -1.3(2) . . . . ?
N8B C5B O2B N9B 1.2(2) . . . . ?
N8B C4B N9B O2B -0.2(2) . . . . ?
C3B C4B N9B O2B 176.82(14) . . . . ?
C5B O2B N9B C4B -0.57(19) . . . . ?
N7C C3C C4C N9C 7.3(3) . . . . ?
N6C C3C C4C N9C -175.76(16) . . . . ?
N7C C3C C4C N8C -172.27(16) . . . . ?
N6C C3C C4C N8C 4.7(3) . . . . ?
N8C C5C O2C N9C 0.2(2) . . . . ?
O2C C5C N8C C4C 0.3(2) . . . . ?
N9C C4C N8C C5C -0.8(2) . . . . ?
C3C C4C N8C C5C 178.73(17) . . . . ?
N8C C4C N9C O2C 0.9(2) . . . . ?
C3C C4C N9C O2C -178.61(15) . . . . ?
C5C O2C N9C C4C -0.68(18) . . . . ?
C5C' O2C' N9C' C4C' -10.7(14) . . . . ?
N9C' O2C' C5C' N8C' 4.5(17) . . . . ?
O2C' C5C' N8C' C4C' 3.6(15) . . . . ?
O2C' N9C' C4C' N8C' 14.1(12) . . . . ?
O2C' N9C' C4C' C3C 168.0(12) . . . . ?
C5C' N8C' C4C' N9C' -11.5(12) . . . . ?
C5C' N8C' C4C' C3C -166.9(13) . . . . ?
N7C C3C C4C' N9C' -174.3(8) . . . . ?
N6C C3C C4C' N9C' 16.0(13) . . . . ?
N7C C3C C4C' N8C' -20.9(14) . . . . ?
N6C C3C C4C' N8C' 169.4(8) . . . . ?

_refine_diff_density_max         0.744
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.055

_shelxl_version_number           2014/6



