# 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_BTF-NB
_database_code_depnum_ccdc_archive 'CCDC 2095321'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT300_BTF-NB              
;
PROBLEM: Atom Site Occupancy of ....  Constrained at ....
RESPONSE: The sum of free variables 2 and 3 provides 0.9228; 
the sum of variables 4 and 5 gives 0.0772.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 N6 O6, C6 H5 N O2'
_chemical_formula_sum            'C12 H5 N7 O8'
_chemical_formula_weight         375.23

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   6.55650(10)
_cell_length_b                   17.6948(4)
_cell_length_c                   12.4912(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.3351(6)
_cell_angle_gamma                90
_cell_volume                     1415.72(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      34.69

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.152
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_power             50
_diffrn_source_current           30
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            42941
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         34.979
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6224
_reflns_number_gt                4902
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+0.8552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6224
_refine_ls_number_parameters     437
_refine_ls_number_restraints     1037
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1623
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.025
_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
C1A C 0.6441(4) 0.71288(15) 0.6851(2) 0.0221(4) Uani 0.4491(12) 1 d D . P A 1
C2A C 0.7396(4) 0.69804(13) 0.59498(19) 0.0218(3) Uani 0.4491(12) 1 d D . P A 1
C3A C 0.6394(4) 0.64507(17) 0.5148(2) 0.0219(4) Uani 0.4491(12) 1 d D . P A 1
C4A C 0.4492(9) 0.6086(4) 0.5218(5) 0.0227(4) Uani 0.4491(12) 1 d D . P A 1
C5A C 0.3611(5) 0.62537(19) 0.6137(2) 0.0221(4) Uani 0.4491(12) 1 d D . P A 1
C6A C 0.4548(3) 0.67717(14) 0.69668(19) 0.0215(3) Uani 0.4491(12) 1 d D . P A 1
N1A N 0.7682(7) 0.7619(3) 0.7484(3) 0.0298(7) Uani 0.4491(12) 1 d D . P A 1
N2A N 0.9130(4) 0.73660(13) 0.6004(2) 0.0287(3) Uani 0.4491(12) 1 d D . P A 1
N3A N 0.6942(6) 0.6185(3) 0.4254(3) 0.0290(6) Uani 0.4491(12) 1 d D . P A 1
N4A N 0.3817(3) 0.56271(13) 0.43912(19) 0.0265(3) Uani 0.4491(12) 1 d D . P A 1
N5A N 0.1940(7) 0.5973(3) 0.6435(4) 0.0229(5) Uani 0.4491(12) 1 d D . P A 1
N6A N 0.3516(4) 0.68168(15) 0.77587(19) 0.0267(3) Uani 0.4491(12) 1 d D . P A 1
O1A O 0.9426(4) 0.77895(14) 0.6945(2) 0.0321(3) Uani 0.4491(12) 1 d D . P A 1
O2A O 0.7668(4) 0.79343(14) 0.83246(19) 0.0359(4) Uani 0.4491(12) 1 d D . P A 1
O3A O 0.5251(3) 0.56591(13) 0.37421(18) 0.0304(3) Uani 0.4491(12) 1 d D . P A 1
O4A O 0.8334(4) 0.62901(15) 0.3788(2) 0.0356(4) Uani 0.4491(12) 1 d D . P A 1
O5A O 0.1845(4) 0.63378(16) 0.7492(2) 0.0311(3) Uani 0.4491(12) 1 d D . P A 1
O6A O 0.0624(4) 0.55196(12) 0.60721(18) 0.0322(3) Uani 0.4491(12) 1 d D . P A 1
C1B C 0.7020(4) 0.71398(15) 0.65505(19) 0.0221(4) Uani 0.4737(11) 1 d D . P B 2
C2B C 0.5251(3) 0.69353(13) 0.69792(18) 0.0218(3) Uani 0.4737(11) 1 d D . P B 2
C3B C 0.3826(4) 0.63981(17) 0.6379(2) 0.0219(4) Uani 0.4737(11) 1 d D . P B 2
C4B C 0.4125(8) 0.6071(4) 0.5381(4) 0.0227(4) Uani 0.4737(11) 1 d D . P B 2
C5B C 0.5927(4) 0.62983(17) 0.4997(2) 0.0221(4) Uani 0.4737(11) 1 d D . P B 2
C6B C 0.7387(3) 0.68353(13) 0.55535(18) 0.0215(3) Uani 0.4737(11) 1 d D . P B 2
N1B N 0.8109(7) 0.7625(3) 0.7259(3) 0.0298(7) Uani 0.4737(11) 1 d D . P B 2
N2B N 0.5186(4) 0.72717(12) 0.79097(18) 0.0287(3) Uani 0.4737(11) 1 d D . P B 2
N3B N 0.2127(7) 0.6076(3) 0.6596(4) 0.0290(6) Uani 0.4737(11) 1 d D . P B 2
N4B N 0.2672(3) 0.55773(12) 0.49636(18) 0.0265(3) Uani 0.4737(11) 1 d D . P B 2
N5B N 0.6605(6) 0.6099(3) 0.4109(3) 0.0229(5) Uani 0.4737(11) 1 d D . P B 2
N6B N 0.8910(3) 0.69775(13) 0.50495(17) 0.0267(3) Uani 0.4737(11) 1 d D . P B 2
O1B O 0.6931(4) 0.77156(13) 0.81328(19) 0.0321(3) Uani 0.4737(11) 1 d D . P B 2
O2B O 0.9708(4) 0.79612(13) 0.7360(2) 0.0359(4) Uani 0.4737(11) 1 d D . P B 2
O3B O 0.1347(3) 0.55581(12) 0.56693(17) 0.0304(3) Uani 0.4737(11) 1 d D . P B 2
O4B O 0.1135(4) 0.61317(14) 0.7294(2) 0.0356(4) Uani 0.4737(11) 1 d D . P B 2
O5B O 0.8537(4) 0.65331(14) 0.41354(19) 0.0311(3) Uani 0.4737(11) 1 d D . P B 2
O6B O 0.6079(4) 0.56670(12) 0.33569(16) 0.0322(3) Uani 0.4737(11) 1 d D . P B 2
C1C C 0.4312(15) 0.6075(5) 0.5270(9) 0.0221(4) Uani 0.0414(12) 1 d D . P C 3
C2C C 0.3604(15) 0.6284(4) 0.6231(8) 0.0218(3) Uani 0.0414(12) 1 d D . P C 3
C3C C 0.4902(17) 0.6821(4) 0.6906(9) 0.0219(4) Uani 0.0414(12) 1 d D . P C 3
C4C C 0.6766(19) 0.7146(6) 0.6697(9) 0.0227(4) Uani 0.0414(12) 1 d D . P C 3
C5C C 0.728(2) 0.6886(7) 0.5710(9) 0.0221(4) Uani 0.0414(12) 1 d D . P C 3
C6C C 0.6139(17) 0.6354(7) 0.4959(11) 0.0215(3) Uani 0.0414(12) 1 d D . P C 3
N1C N 0.297(2) 0.5577(6) 0.4720(10) 0.0298(7) Uani 0.0414(12) 1 d D . P C 3
N2C N 0.1869(17) 0.5928(6) 0.6283(12) 0.0287(3) Uani 0.0414(12) 1 d D . P C 3
N3C N 0.466(2) 0.7122(7) 0.7845(10) 0.0290(6) Uani 0.0414(12) 1 d D . P C 3
N4C N 0.768(2) 0.7628(7) 0.7448(11) 0.0265(3) Uani 0.0414(12) 1 d D . P C 3
N5C N 0.8919(19) 0.7089(8) 0.5309(11) 0.0229(5) Uani 0.0414(12) 1 d D . P C 3
N6C N 0.701(2) 0.6227(8) 0.4121(11) 0.0267(3) Uani 0.0414(12) 1 d D . P C 3
O1C O 0.137(2) 0.5477(7) 0.5376(12) 0.0321(3) Uani 0.0414(12) 1 d D . P C 3
O2C O 0.282(3) 0.5229(8) 0.3888(11) 0.0359(4) Uani 0.0414(12) 1 d D . P C 3
O3C O 0.644(2) 0.7641(8) 0.8197(12) 0.0304(3) Uani 0.0414(12) 1 d D . P C 3
O4C O 0.343(3) 0.7074(10) 0.8425(15) 0.0356(4) Uani 0.0414(12) 1 d D . P C 3
O5C O 0.877(2) 0.6667(9) 0.4278(12) 0.0311(3) Uani 0.0414(12) 1 d D . P C 3
O6C O 1.027(2) 0.7524(9) 0.5685(15) 0.0322(3) Uani 0.0414(12) 1 d D . P C 3
C1D C 0.4179(16) 0.6037(5) 0.5236(9) 0.0221(4) Uani 0.0357(12) 1 d D . P D 4
C2D C 0.5992(15) 0.6377(4) 0.4988(9) 0.0218(3) Uani 0.0357(12) 1 d D . P D 4
C3D C 0.7296(17) 0.6912(4) 0.5662(10) 0.0219(4) Uani 0.0357(12) 1 d D . P D 4
C4D C 0.6661(18) 0.7100(6) 0.6651(12) 0.0227(4) Uani 0.0357(12) 1 d D . P D 4
C5D C 0.488(2) 0.6801(8) 0.6992(11) 0.0221(4) Uani 0.0357(12) 1 d D . P D 4
C6D C 0.371(2) 0.6272(8) 0.6247(10) 0.0215(3) Uani 0.0357(12) 1 d D . P D 4
N1D N 0.340(2) 0.5575(6) 0.4414(12) 0.0298(7) Uani 0.0357(12) 1 d D . P D 4
N2D N 0.635(2) 0.6141(8) 0.4048(11) 0.0287(3) Uani 0.0357(12) 1 d D . P D 4
N3D N 0.9010(19) 0.7309(7) 0.5652(12) 0.0290(6) Uani 0.0357(12) 1 d D . P D 4
N4D N 0.791(2) 0.7594(8) 0.7247(12) 0.0265(3) Uani 0.0357(12) 1 d D . P D 4
N5D N 0.388(3) 0.6845(10) 0.7810(11) 0.0229(5) Uani 0.0357(12) 1 d D . P D 4
N6D N 0.207(2) 0.5990(9) 0.6548(15) 0.0267(3) Uani 0.0357(12) 1 d D . P D 4
O1D O 0.480(3) 0.5637(8) 0.3637(12) 0.0321(3) Uani 0.0357(12) 1 d D . P D 4
O2D O 0.190(2) 0.5176(9) 0.4271(18) 0.0359(4) Uani 0.0357(12) 1 d D . P D 4
O3D O 0.941(2) 0.7752(8) 0.6675(13) 0.0304(3) Uani 0.0357(12) 1 d D . P D 4
O4D O 1.014(3) 0.7361(11) 0.5026(16) 0.0356(4) Uani 0.0357(12) 1 d D . P D 4
O5D O 0.208(3) 0.6328(11) 0.7533(16) 0.0311(3) Uani 0.0357(12) 1 d D . P D 4
O6D O 0.404(4) 0.7172(12) 0.8661(13) 0.0322(3) Uani 0.0357(12) 1 d D . P D 4
O7A O 0.7347(4) 0.54962(16) 0.7573(2) 0.0394(4) Uani 0.9228 1 d D . P E 1
O8A O 0.5310(3) 0.51748(14) 0.8642(2) 0.0462(5) Uani 0.9228 1 d D . P E 1
N7A N 0.6911(3) 0.51020(14) 0.82993(19) 0.0290(3) Uani 0.9228 1 d D . P E 1
C7A C 0.8424(3) 0.45208(10) 0.87855(12) 0.0219(3) Uani 0.9228 1 d D . P E 1
C8A C 0.8149(4) 0.41479(11) 0.97212(15) 0.0293(3) Uani 0.9228 1 d D . P E 1
H8A H 0.697376 0.424822 1.003063 0.035 Uiso 0.9228 1 calc R U P E 1
C9A C 0.9650(5) 0.36230(15) 1.0190(3) 0.0343(4) Uani 0.9228 1 d D . P E 1
H9A H 0.949795 0.335867 1.083059 0.041 Uiso 0.9228 1 calc R U P E 1
C10A C 1.1367(7) 0.3479(4) 0.9740(3) 0.0333(4) Uani 0.9228 1 d D . P E 1
H10A H 1.238538 0.312001 1.007246 0.040 Uiso 0.9228 1 calc R U P E 1
C11A C 1.1596(4) 0.38588(17) 0.8801(3) 0.0291(4) Uani 0.9228 1 d D . P E 1
H11A H 1.277407 0.376012 0.849262 0.035 Uiso 0.9228 1 calc R U P E 1
C12A C 1.0112(4) 0.43828(17) 0.8309(2) 0.0247(3) Uani 0.9228 1 d D . P E 1
H12A H 1.025055 0.464065 0.766177 0.030 Uiso 0.9228 1 calc R U P E 1
O7C O 0.712(6) 0.546(2) 0.774(3) 0.0394(4) Uani 0.0772 1 d D . P F 3
O8C O 0.513(5) 0.502(2) 0.876(3) 0.0462(5) Uani 0.0772 1 d D . P F 3
N7C N 0.679(4) 0.5028(19) 0.846(3) 0.0290(3) Uani 0.0772 1 d D . P F 3
C7C C 0.833(4) 0.4468(14) 0.8995(18) 0.0219(3) Uani 0.0772 1 d D . P F 3
C8C C 0.812(5) 0.4018(16) 0.987(2) 0.0293(3) Uani 0.0772 1 d D . P F 3
H8C H 0.693828 0.405267 1.019955 0.035 Uiso 0.0772 1 calc R U P F 3
C9C C 0.973(6) 0.351(3) 1.025(4) 0.0343(4) Uani 0.0772 1 d D . P F 3
H9C H 0.975955 0.321323 1.087933 0.041 Uiso 0.0772 1 calc R U P F 3
C10C C 1.130(9) 0.346(5) 0.966(4) 0.0333(4) Uani 0.0772 1 d D . P F 3
H10C H 1.246288 0.314578 0.994402 0.040 Uiso 0.0772 1 calc R U P F 3
C11C C 1.129(6) 0.385(2) 0.869(4) 0.0291(4) Uani 0.0772 1 d D . P F 3
H11C H 1.223432 0.371242 0.824413 0.035 Uiso 0.0772 1 calc R U P F 3
C12C C 0.986(5) 0.443(2) 0.838(3) 0.0247(3) Uani 0.0772 1 d D . P F 3
H12C H 0.992257 0.476491 0.780303 0.030 Uiso 0.0772 1 calc R U P F 3


_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
C1A N1A 1.329(2) . ?
C1A C2A 1.4240(19) . ?
C1A C6A 1.4277(19) . ?
C2A N2A 1.315(2) . ?
C2A C3A 1.4258(19) . ?
C3A N3A 1.330(2) . ?
C3A C4A 1.423(2) . ?
C4A N4A 1.314(2) . ?
C4A C5A 1.423(2) . ?
C5A N5A 1.327(2) . ?
C5A C6A 1.4210(19) . ?
C6A N6A 1.315(2) . ?
N1A O2A 1.191(3) . ?
N1A O1A 1.477(3) . ?
N2A O1A 1.372(3) . ?
N3A O4A 1.197(3) . ?
N3A O3A 1.483(3) . ?
N4A O3A 1.368(2) . ?
N5A O6A 1.194(3) . ?
N5A O5A 1.483(3) . ?
N6A O5A 1.369(3) . ?
C1B N1B 1.326(2) . ?
C1B C6B 1.4237(19) . ?
C1B C2B 1.4239(19) . ?
C2B N2B 1.315(2) . ?
C2B C3B 1.4285(19) . ?
C3B N3B 1.330(2) . ?
C3B C4B 1.4248(19) . ?
C4B N4B 1.315(2) . ?
C4B C5B 1.4248(19) . ?
C5B N5B 1.328(2) . ?
C5B C6B 1.4204(19) . ?
C6B N6B 1.314(2) . ?
N1B O2B 1.188(3) . ?
N1B O1B 1.475(3) . ?
N2B O1B 1.366(2) . ?
N3B O4B 1.198(3) . ?
N3B O3B 1.479(3) . ?
N4B O3B 1.364(2) . ?
N5B O6B 1.202(3) . ?
N5B O5B 1.476(3) . ?
N6B O5B 1.365(2) . ?
C1C N1C 1.328(3) . ?
C1C C6C 1.424(2) . ?
C1C C2C 1.424(2) . ?
C2C N2C 1.315(3) . ?
C2C C3C 1.425(2) . ?
C3C N3C 1.329(3) . ?
C3C C4C 1.425(2) . ?
C4C N4C 1.314(3) . ?
C4C C5C 1.423(2) . ?
C5C N5C 1.327(3) . ?
C5C C6C 1.424(2) . ?
C6C N6C 1.314(3) . ?
N1C O2C 1.193(4) . ?
N1C O1C 1.476(4) . ?
N2C O1C 1.368(3) . ?
N3C O4C 1.196(4) . ?
N3C O3C 1.477(4) . ?
N4C O3C 1.366(3) . ?
N5C O6C 1.191(4) . ?
N5C O5C 1.474(4) . ?
N6C O5C 1.367(3) . ?
C1D N1D 1.327(3) . ?
C1D C6D 1.423(2) . ?
C1D C2D 1.424(2) . ?
C2D N2D 1.314(3) . ?
C2D C3D 1.424(2) . ?
C3D N3D 1.327(3) . ?
C3D C4D 1.424(2) . ?
C4D N4D 1.314(3) . ?
C4D C5D 1.425(2) . ?
C5D N5D 1.329(3) . ?
C5D C6D 1.424(2) . ?
C6D N6D 1.314(3) . ?
N1D O2D 1.191(4) . ?
N1D O1D 1.475(4) . ?
N2D O1D 1.368(3) . ?
N3D O4D 1.193(4) . ?
N3D O3D 1.475(4) . ?
N4D O3D 1.367(3) . ?
N5D O6D 1.195(4) . ?
N5D O5D 1.478(4) . ?
N6D O5D 1.367(3) . ?
O7A N7A 1.2253(17) . ?
O8A N7A 1.2219(18) . ?
N7A C7A 1.4676(17) . ?
C7A C12A 1.3850(14) . ?
C7A C8A 1.3870(14) . ?
C8A C9A 1.3886(16) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3857(18) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3875(16) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3885(15) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
O7C N7C 1.225(3) . ?
O8C N7C 1.222(3) . ?
N7C C7C 1.468(3) . ?
C7C C8C 1.386(2) . ?
C7C C12C 1.386(2) . ?
C8C C9C 1.387(2) . ?
C8C H8C 0.9500 . ?
C9C C10C 1.387(2) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.387(2) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.387(2) . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?

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
N1A C1A C2A 105.9(2) . . ?
N1A C1A C6A 131.6(2) . . ?
C2A C1A C6A 122.5(2) . . ?
N2A C2A C1A 112.6(2) . . ?
N2A C2A C3A 129.9(2) . . ?
C1A C2A C3A 117.5(2) . . ?
N3A C3A C4A 106.8(2) . . ?
N3A C3A C2A 131.0(2) . . ?
C4A C3A C2A 122.2(2) . . ?
N4A C4A C5A 129.5(2) . . ?
N4A C4A C3A 112.6(2) . . ?
C5A C4A C3A 117.8(2) . . ?
N5A C5A C6A 106.9(2) . . ?
N5A C5A C4A 130.6(3) . . ?
C6A C5A C4A 122.5(2) . . ?
N6A C6A C5A 112.1(2) . . ?
N6A C6A C1A 130.4(2) . . ?
C5A C6A C1A 117.5(2) . . ?
O2A N1A C1A 135.4(3) . . ?
O2A N1A O1A 117.3(3) . . ?
C1A N1A O1A 107.3(2) . . ?
C2A N2A O1A 106.9(2) . . ?
O4A N3A C3A 136.3(3) . . ?
O4A N3A O3A 117.7(3) . . ?
C3A N3A O3A 105.9(2) . . ?
C4A N4A O3A 106.3(2) . . ?
O6A N5A C5A 135.9(3) . . ?
O6A N5A O5A 117.8(2) . . ?
C5A N5A O5A 106.3(2) . . ?
C6A N6A O5A 107.0(2) . . ?
N2A O1A N1A 107.3(2) . . ?
N4A O3A N3A 108.39(19) . . ?
N6A O5A N5A 107.6(2) . . ?
N1B C1B C6B 131.4(2) . . ?
N1B C1B C2B 106.2(2) . . ?
C6B C1B C2B 122.4(2) . . ?
N2B C2B C1B 113.59(19) . . ?
N2B C2B C3B 128.6(2) . . ?
C1B C2B C3B 117.75(19) . . ?
N3B C3B C4B 106.4(2) . . ?
N3B C3B C2B 131.3(2) . . ?
C4B C3B C2B 122.2(2) . . ?
N4B C4B C3B 113.2(2) . . ?
N4B C4B C5B 129.5(2) . . ?
C3B C4B C5B 117.3(2) . . ?
N5B C5B C6B 106.0(2) . . ?
N5B C5B C4B 131.0(2) . . ?
C6B C5B C4B 123.0(2) . . ?
N6B C6B C5B 113.29(19) . . ?
N6B C6B C1B 129.4(2) . . ?
C5B C6B C1B 117.3(2) . . ?
O2B N1B C1B 137.1(3) . . ?
O2B N1B O1B 117.1(2) . . ?
C1B N1B O1B 105.8(2) . . ?
C2B N2B O1B 104.9(2) . . ?
O4B N3B C3B 136.2(3) . . ?
O4B N3B O3B 118.0(3) . . ?
C3B N3B O3B 105.7(2) . . ?
C4B N4B O3B 105.52(19) . . ?
O6B N5B C5B 136.9(3) . . ?
O6B N5B O5B 116.7(2) . . ?
C5B N5B O5B 106.3(2) . . ?
C6B N6B O5B 105.78(19) . . ?
N2B O1B N1B 109.54(19) . . ?
N4B O3B N3B 109.18(18) . . ?
N6B O5B N5B 108.57(18) . . ?
N1C C1C C6C 126.1(12) . . ?
N1C C1C C2C 108.1(7) . . ?
C6C C1C C2C 125.8(11) . . ?
N2C C2C C1C 111.0(7) . . ?
N2C C2C C3C 134.7(12) . . ?
C1C C2C C3C 114.3(10) . . ?
N3C C3C C4C 105.7(7) . . ?
N3C C3C C2C 128.3(12) . . ?
C4C C3C C2C 126.0(11) . . ?
N4C C4C C5C 132.2(13) . . ?
N4C C4C C3C 114.2(8) . . ?
C5C C4C C3C 113.6(11) . . ?
N5C C5C C4C 126.8(13) . . ?
N5C C5C C6C 106.6(7) . . ?
C4C C5C C6C 126.6(12) . . ?
N6C C6C C5C 112.3(8) . . ?
N6C C6C C1C 133.9(13) . . ?
C5C C6C C1C 113.8(11) . . ?
O2C N1C C1C 135.9(13) . . ?
O2C N1C O1C 118.9(11) . . ?
C1C N1C O1C 105.3(8) . . ?
C2C N2C O1C 107.2(9) . . ?
O4C N3C C3C 137.0(13) . . ?
O4C N3C O3C 117.1(11) . . ?
C3C N3C O3C 105.9(8) . . ?
C4C N4C O3C 104.6(9) . . ?
O6C N5C C5C 128.3(13) . . ?
O6C N5C O5C 125.3(11) . . ?
C5C N5C O5C 106.4(8) . . ?
C6C N6C O5C 106.6(9) . . ?
N2C O1C N1C 108.4(9) . . ?
N4C O3C N3C 109.6(9) . . ?
N6C O5C N5C 108.2(9) . . ?
N1D C1D C6D 138.3(13) . . ?
N1D C1D C2D 107.1(7) . . ?
C6D C1D C2D 114.7(12) . . ?
N2D C2D C3D 122.7(12) . . ?
N2D C2D C1D 112.2(8) . . ?
C3D C2D C1D 125.2(11) . . ?
N3D C3D C2D 138.5(13) . . ?
N3D C3D C4D 106.8(7) . . ?
C2D C3D C4D 114.7(12) . . ?
N4D C4D C3D 112.7(8) . . ?
N4D C4D C5D 121.7(14) . . ?
C3D C4D C5D 125.6(13) . . ?
N5D C5D C6D 104.8(8) . . ?
N5D C5D C4D 141.0(15) . . ?
C6D C5D C4D 114.2(13) . . ?
N6D C6D C1D 119.3(14) . . ?
N6D C6D C5D 115.1(8) . . ?
C1D C6D C5D 125.7(13) . . ?
O2D N1D C1D 130.6(14) . . ?
O2D N1D O1D 123.6(12) . . ?
C1D N1D O1D 105.8(9) . . ?
C2D N2D O1D 106.3(9) . . ?
O4D N3D C3D 134.0(14) . . ?
O4D N3D O3D 120.4(12) . . ?
C3D N3D O3D 105.6(8) . . ?
C4D N4D O3D 105.7(9) . . ?
O6D N5D C5D 138.5(14) . . ?
O6D N5D O5D 114.9(11) . . ?
C5D N5D O5D 106.6(9) . . ?
C6D N6D O5D 104.2(10) . . ?
N2D O1D N1D 108.6(9) . . ?
N4D O3D N3D 109.1(9) . . ?
N6D O5D N5D 109.3(10) . . ?
O8A N7A O7A 123.56(16) . . ?
O8A N7A C7A 118.97(16) . . ?
O7A N7A C7A 117.47(17) . . ?
C12A C7A C8A 122.51(19) . . ?
C12A C7A N7A 118.51(15) . . ?
C8A C7A N7A 118.95(15) . . ?
C7A C8A C9A 117.8(2) . . ?
C7A C8A H8A 121.1 . . ?
C9A C8A H8A 121.1 . . ?
C10A C9A C8A 121.1(4) . . ?
C10A C9A H9A 119.5 . . ?
C8A C9A H9A 119.5 . . ?
C9A C10A C11A 119.9(5) . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A H10A 120.1 . . ?
C10A C11A C12A 120.4(4) . . ?
C10A C11A H11A 119.8 . . ?
C12A C11A H11A 119.8 . . ?
C7A C12A C11A 118.5(3) . . ?
C7A C12A H12A 120.8 . . ?
C11A C12A H12A 120.8 . . ?
O8C N7C O7C 122.5(17) . . ?
O8C N7C C7C 115(3) . . ?
O7C N7C C7C 123(2) . . ?
C8C C7C C12C 128(3) . . ?
C8C C7C N7C 125(2) . . ?
C12C C7C N7C 107(2) . . ?
C7C C8C C9C 116(3) . . ?
C7C C8C H8C 122.0 . . ?
C9C C8C H8C 122.0 . . ?
C8C C9C C10C 118(5) . . ?
C8C C9C H9C 121.2 . . ?
C10C C9C H9C 121.2 . . ?
C9C C10C C11C 124(6) . . ?
C9C C10C H10C 118.0 . . ?
C11C C10C H10C 118.0 . . ?
C12C C11C C10C 119(5) . . ?
C12C C11C H11C 120.6 . . ?
C10C C11C H11C 120.6 . . ?
C7C C12C C11C 114(3) . . ?
C7C C12C H12C 122.8 . . ?
C11C C12C H12C 122.8 . . ?

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
N1A C1A C2A N2A -0.9(4) . . . . ?
C6A C1A C2A N2A -179.7(3) . . . . ?
N1A C1A C2A C3A 178.6(4) . . . . ?
C6A C1A C2A C3A -0.2(4) . . . . ?
N2A C2A C3A N3A 1.9(7) . . . . ?
C1A C2A C3A N3A -177.5(5) . . . . ?
N2A C2A C3A C4A -179.6(6) . . . . ?
C1A C2A C3A C4A 1.0(7) . . . . ?
N3A C3A C4A N4A -2.0(9) . . . . ?
C2A C3A C4A N4A 179.2(5) . . . . ?
N3A C3A C4A C5A 177.6(7) . . . . ?
C2A C3A C4A C5A -1.1(10) . . . . ?
N4A C4A C5A N5A 3.4(14) . . . . ?
C3A C4A C5A N5A -176.2(6) . . . . ?
N4A C4A C5A C6A -179.8(7) . . . . ?
C3A C4A C5A C6A 0.6(10) . . . . ?
N5A C5A C6A N6A 0.1(5) . . . . ?
C4A C5A C6A N6A -177.4(6) . . . . ?
N5A C5A C6A C1A 177.6(4) . . . . ?
C4A C5A C6A C1A 0.1(7) . . . . ?
N1A C1A C6A N6A -1.8(7) . . . . ?
C2A C1A C6A N6A 176.7(3) . . . . ?
N1A C1A C6A C5A -178.8(5) . . . . ?
C2A C1A C6A C5A -0.3(4) . . . . ?
C2A C1A N1A O2A -179.9(7) . . . . ?
C6A C1A N1A O2A -1.3(12) . . . . ?
C2A C1A N1A O1A 1.2(5) . . . . ?
C6A C1A N1A O1A 179.9(3) . . . . ?
C1A C2A N2A O1A 0.2(3) . . . . ?
C3A C2A N2A O1A -179.2(3) . . . . ?
C4A C3A N3A O4A 178.7(8) . . . . ?
C2A C3A N3A O4A -2.7(11) . . . . ?
C4A C3A N3A O3A 2.3(7) . . . . ?
C2A C3A N3A O3A -179.1(3) . . . . ?
C5A C4A N4A O3A -178.9(8) . . . . ?
C3A C4A N4A O3A 0.8(8) . . . . ?
C6A C5A N5A O6A -178.5(7) . . . . ?
C4A C5A N5A O6A -1.3(13) . . . . ?
C6A C5A N5A O5A 0.2(6) . . . . ?
C4A C5A N5A O5A 177.4(7) . . . . ?
C5A C6A N6A O5A -0.4(3) . . . . ?
C1A C6A N6A O5A -177.5(3) . . . . ?
C2A N2A O1A N1A 0.6(4) . . . . ?
O2A N1A O1A N2A 179.8(5) . . . . ?
C1A N1A O1A N2A -1.1(6) . . . . ?
C4A N4A O3A N3A 0.7(6) . . . . ?
O4A N3A O3A N4A -179.1(4) . . . . ?
C3A N3A O3A N4A -1.9(5) . . . . ?
C6A N6A O5A N5A 0.5(4) . . . . ?
O6A N5A O5A N6A 178.5(5) . . . . ?
C5A N5A O5A N6A -0.5(6) . . . . ?
N1B C1B C2B N2B 0.4(4) . . . . ?
C6B C1B C2B N2B 179.6(2) . . . . ?
N1B C1B C2B C3B -178.6(4) . . . . ?
C6B C1B C2B C3B 0.7(4) . . . . ?
N2B C2B C3B N3B -2.5(7) . . . . ?
C1B C2B C3B N3B 176.3(5) . . . . ?
N2B C2B C3B C4B -179.0(5) . . . . ?
C1B C2B C3B C4B -0.2(7) . . . . ?
N3B C3B C4B N4B 1.3(9) . . . . ?
C2B C3B C4B N4B 178.6(5) . . . . ?
N3B C3B C4B C5B -176.9(7) . . . . ?
C2B C3B C4B C5B 0.3(9) . . . . ?
N4B C4B C5B N5B 2.4(13) . . . . ?
C3B C4B C5B N5B -179.6(6) . . . . ?
N4B C4B C5B C6B -178.9(7) . . . . ?
C3B C4B C5B C6B -0.9(9) . . . . ?
N5B C5B C6B N6B 0.4(4) . . . . ?
C4B C5B C6B N6B -178.5(5) . . . . ?
N5B C5B C6B C1B -179.7(3) . . . . ?
C4B C5B C6B C1B 1.4(6) . . . . ?
N1B C1B C6B N6B -2.3(6) . . . . ?
C2B C1B C6B N6B 178.7(3) . . . . ?
N1B C1B C6B C5B 177.8(5) . . . . ?
C2B C1B C6B C5B -1.2(4) . . . . ?
C6B C1B N1B O2B -1.9(11) . . . . ?
C2B C1B N1B O2B 177.2(7) . . . . ?
C6B C1B N1B O1B -179.7(3) . . . . ?
C2B C1B N1B O1B -0.5(5) . . . . ?
C1B C2B N2B O1B 0.0(3) . . . . ?
C3B C2B N2B O1B 178.8(3) . . . . ?
C4B C3B N3B O4B -178.7(8) . . . . ?
C2B C3B N3B O4B 4.4(12) . . . . ?
C4B C3B N3B O3B -2.0(7) . . . . ?
C2B C3B N3B O3B -178.9(3) . . . . ?
C3B C4B N4B O3B 0.1(8) . . . . ?
C5B C4B N4B O3B 178.1(8) . . . . ?
C6B C5B N5B O6B 178.0(6) . . . . ?
C4B C5B N5B O6B -3.2(11) . . . . ?
C6B C5B N5B O5B -0.1(5) . . . . ?
C4B C5B N5B O5B 178.7(6) . . . . ?
C5B C6B N6B O5B -0.5(3) . . . . ?
C1B C6B N6B O5B 179.5(3) . . . . ?
C2B N2B O1B N1B -0.3(4) . . . . ?
O2B N1B O1B N2B -177.8(4) . . . . ?
C1B N1B O1B N2B 0.5(5) . . . . ?
C4B N4B O3B N3B -1.4(6) . . . . ?
O4B N3B O3B N4B 179.6(5) . . . . ?
C3B N3B O3B N4B 2.2(5) . . . . ?
C6B N6B O5B N5B 0.5(4) . . . . ?
O6B N5B O5B N6B -178.8(4) . . . . ?
C5B N5B O5B N6B -0.2(5) . . . . ?
N1C C1C C2C N2C 0.01(15) . . . . ?
C6C C1C C2C N2C -179.99(15) . . . . ?
N1C C1C C2C C3C 180.00(10) . . . . ?
C6C C1C C2C C3C 0.00(11) . . . . ?
N2C C2C C3C N3C -0.02(18) . . . . ?
C1C C2C C3C N3C 179.98(12) . . . . ?
N2C C2C C3C C4C -179.99(18) . . . . ?
C1C C2C C3C C4C 0.01(11) . . . . ?
N3C C3C C4C N4C 0.0(2) . . . . ?
C2C C3C C4C N4C -179.99(14) . . . . ?
N3C C3C C4C C5C 180.00(18) . . . . ?
C2C C3C C4C C5C 0.0(2) . . . . ?
N4C C4C C5C N5C 0.0(4) . . . . ?
C3C C4C C5C N5C -180.0(2) . . . . ?
N4C C4C C5C C6C 180.0(2) . . . . ?
C3C C4C C5C C6C 0.0(3) . . . . ?
N5C C5C C6C N6C 0.0(3) . . . . ?
C4C C5C C6C N6C 180.0(2) . . . . ?
N5C C5C C6C C1C 180.00(17) . . . . ?
C4C C5C C6C C1C 0.0(3) . . . . ?
N1C C1C C6C N6C 0.0(3) . . . . ?
C2C C1C C6C N6C 180.0(2) . . . . ?
N1C C1C C6C C5C 179.99(17) . . . . ?
C2C C1C C6C C5C 0.0(2) . . . . ?
C6C C1C N1C O2C 0.0(4) . . . . ?
C2C C1C N1C O2C -180.0(3) . . . . ?
C6C C1C N1C O1C -179.99(15) . . . . ?
C2C C1C N1C O1C 0.01(17) . . . . ?
C1C C2C N2C O1C -0.02(19) . . . . ?
C3C C2C N2C O1C 179.99(10) . . . . ?
C4C C3C N3C O4C -179.9(3) . . . . ?
C2C C3C N3C O4C 0.1(4) . . . . ?
C4C C3C N3C O3C -0.01(19) . . . . ?
C2C C3C N3C O3C -179.98(10) . . . . ?
C5C C4C N4C O3C 180.0(2) . . . . ?
C3C C4C N4C O3C 0.0(3) . . . . ?
C4C C5C N5C O6C 0.0(4) . . . . ?
C6C C5C N5C O6C -180.0(3) . . . . ?
C4C C5C N5C O5C -180.0(2) . . . . ?
C6C C5C N5C O5C 0.0(2) . . . . ?
C5C C6C N6C O5C 0.0(3) . . . . ?
C1C C6C N6C O5C 180.0(2) . . . . ?
C2C N2C O1C N1C 0.0(2) . . . . ?
O2C N1C O1C N2C 180.0(2) . . . . ?
C1C N1C O1C N2C 0.0(2) . . . . ?
C4C N4C O3C N3C 0.0(3) . . . . ?
O4C N3C O3C N4C 179.9(2) . . . . ?
C3C N3C O3C N4C 0.0(2) . . . . ?
C6C N6C O5C N5C 0.0(3) . . . . ?
O6C N5C O5C N6C 180.0(2) . . . . ?
C5C N5C O5C N6C 0.0(3) . . . . ?
N1D C1D C2D N2D 0.01(16) . . . . ?
C6D C1D C2D N2D -179.98(16) . . . . ?
N1D C1D C2D C3D 180.00(11) . . . . ?
C6D C1D C2D C3D 0.00(11) . . . . ?
N2D C2D C3D N3D 0.0(2) . . . . ?
C1D C2D C3D N3D 180.00(16) . . . . ?
N2D C2D C3D C4D 179.97(17) . . . . ?
C1D C2D C3D C4D -0.01(11) . . . . ?
N3D C3D C4D N4D 0.0(3) . . . . ?
C2D C3D C4D N4D 179.99(16) . . . . ?
N3D C3D C4D C5D -180.0(2) . . . . ?
C2D C3D C4D C5D 0.0(3) . . . . ?
N4D C4D C5D N5D 0.0(5) . . . . ?
C3D C4D C5D N5D 180.0(3) . . . . ?
N4D C4D C5D C6D -180.0(2) . . . . ?
C3D C4D C5D C6D 0.0(3) . . . . ?
N1D C1D C6D N6D 0.0(4) . . . . ?
C2D C1D C6D N6D 180.00(18) . . . . ?
N1D C1D C6D C5D 180.0(2) . . . . ?
C2D C1D C6D C5D 0.0(3) . . . . ?
N5D C5D C6D N6D 0.0(3) . . . . ?
C4D C5D C6D N6D -180.0(2) . . . . ?
N5D C5D C6D C1D 180.0(2) . . . . ?
C4D C5D C6D C1D 0.0(4) . . . . ?
C6D C1D N1D O2D 0.0(4) . . . . ?
C2D C1D N1D O2D 180.0(3) . . . . ?
C6D C1D N1D O1D 180.00(18) . . . . ?
C2D C1D N1D O1D 0.01(19) . . . . ?
C3D C2D N2D O1D 179.98(13) . . . . ?
C1D C2D N2D O1D 0.0(2) . . . . ?
C2D C3D N3D O4D 0.0(4) . . . . ?
C4D C3D N3D O4D 180.0(3) . . . . ?
C2D C3D N3D O3D 179.99(10) . . . . ?
C4D C3D N3D O3D 0.0(2) . . . . ?
C3D C4D N4D O3D 0.0(3) . . . . ?
C5D C4D N4D O3D 180.0(2) . . . . ?
C6D C5D N5D O6D 180.0(3) . . . . ?
C4D C5D N5D O6D -0.1(6) . . . . ?
C6D C5D N5D O5D 0.0(3) . . . . ?
C4D C5D N5D O5D 180.0(3) . . . . ?
C1D C6D N6D O5D 180.0(2) . . . . ?
C5D C6D N6D O5D 0.0(3) . . . . ?
C2D N2D O1D N1D 0.0(3) . . . . ?
O2D N1D O1D N2D 180.0(3) . . . . ?
C1D N1D O1D N2D 0.0(3) . . . . ?
C4D N4D O3D N3D 0.0(3) . . . . ?
O4D N3D O3D N4D -180.0(3) . . . . ?
C3D N3D O3D N4D 0.0(3) . . . . ?
C6D N6D O5D N5D 0.0(3) . . . . ?
O6D N5D O5D N6D -180.0(2) . . . . ?
C5D N5D O5D N6D 0.0(3) . . . . ?
O8A N7A C7A C12A 172.6(3) . . . . ?
O7A N7A C7A C12A -8.2(4) . . . . ?
O8A N7A C7A C8A -9.4(4) . . . . ?
O7A N7A C7A C8A 169.8(3) . . . . ?
C12A C7A C8A C9A 0.5(4) . . . . ?
N7A C7A C8A C9A -177.4(3) . . . . ?
C7A C8A C9A C10A 0.2(6) . . . . ?
C8A C9A C10A C11A -0.4(8) . . . . ?
C9A C10A C11A C12A -0.1(8) . . . . ?
C8A C7A C12A C11A -1.0(4) . . . . ?
N7A C7A C12A C11A 176.9(3) . . . . ?
C10A C11A C12A C7A 0.7(6) . . . . ?
O8C N7C C7C C8C -8(6) . . . . ?
O7C N7C C7C C8C 174(4) . . . . ?
O8C N7C C7C C12C 165(4) . . . . ?
O7C N7C C7C C12C -13(6) . . . . ?
C12C C7C C8C C9C 7(6) . . . . ?
N7C C7C C8C C9C 179(4) . . . . ?
C7C C8C C9C C10C -5(7) . . . . ?
C8C C9C C10C C11C -5(11) . . . . ?
C9C C10C C11C C12C 13(11) . . . . ?
C8C C7C C12C C11C 2(6) . . . . ?
N7C C7C C12C C11C -171(4) . . . . ?
C10C C11C C12C C7C -11(7) . . . . ?

_refine_diff_density_max         0.461
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_BTF-1-4-DNB
_database_code_depnum_ccdc_archive 'CCDC 2095323'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_DIFMX02_BTF-1-4-DNB         
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: The third (minor) disorder component for one of three disordered
 BTF molecules was not surely identified.
;
_vrf_PLAT097_BTF-1-4-DNB         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.86 eA-3  
RESPONSE: This is due to the presence of the third (minor) disorder
 component for one of three disordered BTF molecules, which was not
 surely identified due to insufficient residual electron density.
;
_vrf_PLAT250_BTF-1-4-DNB         
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        3.0 Note  
RESPONSE: This is due to not fully resolved disorder for one of three
 disodered BTF molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C6 N6 O6), C6 H4 N2 O4'
_chemical_formula_sum            'C24 H4 N20 O22'
_chemical_formula_weight         924.47

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                   12.0783(3)
_cell_length_b                   12.3615(3)
_cell_length_c                   12.6822(3)
_cell_angle_alpha                107.0530(10)
_cell_angle_beta                 95.2610(10)
_cell_angle_gamma                112.0210(10)
_cell_volume                     1634.20(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      36.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.48
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   0.908
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8187
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_power             50
_diffrn_source_current           30
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            89510
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.901
_diffrn_reflns_theta_max         35.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14938
_reflns_number_gt                10773
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+1.3197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14938
_refine_ls_number_parameters     934
_refine_ls_number_restraints     828
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2040
_refine_ls_wR_factor_gt          0.1803
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.079
_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
O1 O 0.57194(12) 0.43354(12) 0.82250(15) 0.0405(3) Uani 1 1 d . . . A -1
O2 O 0.76264(12) 0.46560(11) 0.84681(12) 0.0309(3) Uani 1 1 d . . . A -1
O3 O 0.73877(12) 1.04069(11) 0.88507(13) 0.0325(3) Uani 1 1 d . . . A -1
O4 O 0.92878(12) 1.07071(12) 0.89749(16) 0.0434(4) Uani 1 1 d . . . A -1
N1 N 0.68112(12) 0.50098(11) 0.83909(12) 0.0245(2) Uani 1 1 d . . . A -1
N2 N 0.82035(12) 1.00436(11) 0.88635(13) 0.0254(2) Uani 1 1 d . . . A -1
C1 C 0.71771(13) 0.63197(12) 0.85081(12) 0.0202(2) Uani 1 1 d . . . A -1
C2 C 0.83611(14) 0.70034(14) 0.84489(15) 0.0253(3) Uani 1 1 d . . . A -1
H2 H 0.892223 0.663336 0.832836 0.030 Uiso 1 1 calc R U . A -1
C3 C 0.87045(14) 0.82482(14) 0.85710(15) 0.0251(3) Uani 1 1 d . . . A -1
H3 H 0.950850 0.875308 0.853806 0.030 Uiso 1 1 calc R U . A -1
C4 C 0.78457(13) 0.87318(12) 0.87416(12) 0.0200(2) Uani 1 1 d . . . A -1
C5 C 0.66604(14) 0.80456(13) 0.87994(14) 0.0236(3) Uani 1 1 d . . . A -1
H5 H 0.609834 0.841484 0.891771 0.028 Uiso 1 1 calc R U . A -1
C6 C 0.63175(14) 0.68045(13) 0.86796(14) 0.0244(3) Uani 1 1 d . . . A -1
H6 H 0.551393 0.630044 0.871424 0.029 Uiso 1 1 calc R U . A -1
O5A O 1.01459(13) 0.28123(13) 0.72971(13) 0.0337(3) Uani 0.9227(12) 1 d D . P B
1
O6A O 1.04977(12) 0.36541(13) 0.92437(13) 0.0309(3) Uani 0.9227(12) 1 d D . P B
1
O7A O 0.80509(18) 0.38879(16) 1.18399(13) 0.0418(4) Uani 0.9227(12) 1 d D . P B
1
O8A O 0.60579(14) 0.28934(14) 1.07729(13) 0.0381(3) Uani 0.9227(12) 1 d D . P B
1
O9A O 0.42456(12) 0.08983(15) 0.69104(16) 0.0413(4) Uani 0.9227(12) 1 d D . P B
1
O10A O 0.58488(13) 0.09685(13) 0.60351(12) 0.0359(3) Uani 0.9227(12) 1 d D . P
B 1
N3A N 0.96774(13) 0.29727(13) 0.80987(14) 0.0273(3) Uani 0.9227(12) 1 d D . P B
1
N4A N 0.97880(12) 0.37358(13) 1.00261(13) 0.0269(3) Uani 0.9227(12) 1 d D . P B
1
N5A N 0.73999(16) 0.33516(16) 1.08929(13) 0.0314(4) Uani 0.9227(12) 1 d D . P B
1
N6A N 0.54903(14) 0.23150(15) 0.96372(14) 0.0332(3) Uani 0.9227(12) 1 d D . P B
1
N7A N 0.53475(14) 0.1260(6) 0.70509(16) 0.0316(3) Uani 0.9227(12) 1 d D . P B 1
N8A N 0.71076(14) 0.14712(14) 0.63697(12) 0.0290(3) Uani 0.9227(12) 1 d D . P B
1
C7A C 0.85457(12) 0.26904(13) 0.82525(13) 0.0220(3) Uani 0.9227(12) 1 d D . P B
1
C8A C 0.86547(12) 0.31790(13) 0.94426(13) 0.0222(3) Uani 0.9227(12) 1 d D . P B
1
C9A C 0.75614(13) 0.30152(14) 0.98493(13) 0.0225(3) Uani 0.9227(12) 1 d D . P B
1
C10A C 0.63765(13) 0.23775(17) 0.91064(13) 0.0231(3) Uani 0.9227(12) 1 d D . P
B 1
C11A C 0.63044(13) 0.18882(19) 0.79195(13) 0.0225(3) Uani 0.9227(12) 1 d D . P
B 1
C12A C 0.73736(12) 0.20169(13) 0.74740(13) 0.0220(3) Uani 0.9227(12) 1 d D . P
B 1
O5B O 0.6425(16) 0.3042(18) 1.1555(16) 0.0381(3) Uani 0.0773(12) 1 d D . P B 2
O6B O 0.8459(14) 0.380(2) 1.1581(14) 0.0418(4) Uani 0.0773(12) 1 d D . P B 2
O7B O 1.0783(11) 0.3682(17) 0.8874(17) 0.0309(3) Uani 0.0773(12) 1 d D . P B 2
O8B O 0.9299(12) 0.2568(15) 0.7176(12) 0.0337(3) Uani 0.0773(12) 1 d D . P B 2
O9B O 0.5053(18) 0.0877(16) 0.6082(12) 0.0359(3) Uani 0.0773(12) 1 d D . P B 2
O10B O 0.4541(14) 0.1314(17) 0.7740(13) 0.0413(4) Uani 0.0773(12) 1 d D . P B 2
N3B N 0.7159(15) 0.313(3) 1.0958(11) 0.0314(4) Uani 0.0773(12) 1 d D . P B 2
N4B N 0.9245(12) 0.3846(15) 1.0858(10) 0.0269(3) Uani 0.0773(12) 1 d D . P B 2
N5B N 0.9708(10) 0.3246(19) 0.8415(12) 0.0273(3) Uani 0.0773(12) 1 d D . P B 2
N6B N 0.8050(12) 0.2011(16) 0.6750(10) 0.0290(3) Uani 0.0773(12) 1 d D . P B 2
N7B N 0.5503(14) 0.134(9) 0.7091(12) 0.0316(3) Uani 0.0773(12) 1 d D . P B 2
N8B N 0.5014(11) 0.1886(17) 0.8892(13) 0.0332(3) Uani 0.0773(12) 1 d D . P B 2
C7B C 0.7128(11) 0.2796(18) 0.9860(10) 0.0225(3) Uani 0.0773(12) 1 d D . P B 2
C8B C 0.8413(11) 0.3282(15) 0.9904(9) 0.0222(3) Uani 0.0773(12) 1 d D . P B 2
C9B C 0.8704(11) 0.3016(16) 0.8818(11) 0.0220(3) Uani 0.0773(12) 1 d D . P B 2
C10B C 0.7829(12) 0.2295(16) 0.7762(10) 0.0220(3) Uani 0.0773(12) 1 d D . P B 2
C11B C 0.6576(11) 0.195(3) 0.7827(12) 0.0225(3) Uani 0.0773(12) 1 d D . P B 2
C12B C 0.6167(10) 0.218(3) 0.8858(12) 0.0231(3) Uani 0.0773(12) 1 d D . P B 2
O11A O 0.5441(3) 0.3200(3) 0.5856(2) 0.0540(7) Uani 0.7729(18) 1 d D . P C 1
O12A O 0.4598(2) 0.1830(2) 0.4007(2) 0.0463(6) Uani 0.7729(18) 1 d D . P C 1
O13A O 0.6157(3) 0.0438(4) 0.0957(2) 0.0651(10) Uani 0.7729(18) 1 d D . P C 1
O14A O 0.8284(2) 0.1329(2) 0.1659(2) 0.0627(7) Uani 0.7729(18) 1 d D . P C 1
O15A O 1.0915(2) 0.4038(3) 0.5194(4) 0.0769(12) Uani 0.7729(18) 1 d D . P C 1
O16A O 0.9642(3) 0.4550(5) 0.6308(2) 0.0603(8) Uani 0.7729(18) 1 d D . P C 1
N9A N 0.5651(2) 0.2701(2) 0.4972(2) 0.0396(6) Uani 0.7729(18) 1 d D . P C 1
N10A N 0.50393(17) 0.1372(2) 0.31021(19) 0.0412(5) Uani 0.7729(18) 1 d D . P C
1
N11A N 0.7002(2) 0.1081(2) 0.17762(17) 0.0455(6) Uani 0.7729(18) 1 d D . P C 1
N12A N 0.9093(2) 0.2110(2) 0.2678(2) 0.0527(7) Uani 0.7729(18) 1 d D . P C 1
N13A N 0.9866(2) 0.3849(2) 0.5244(2) 0.0506(9) Uani 0.7729(18) 1 d D . P C 1
N14A N 0.8403(2) 0.4194(2) 0.61893(17) 0.0445(5) Uani 0.7729(18) 1 d D . P C 1
C13A C 0.66384(18) 0.2711(2) 0.45912(18) 0.0263(4) Uani 0.7729(18) 1 d D . P C
1
C14A C 0.62414(19) 0.1886(2) 0.34444(19) 0.0278(5) Uani 0.7729(18) 1 d D . P C
1
C15A C 0.7145(2) 0.1731(2) 0.28526(17) 0.0303(5) Uani 0.7729(18) 1 d D . P C 1
C16A C 0.8417(2) 0.2354(3) 0.3387(2) 0.0331(7) Uani 0.7729(18) 1 d D . P C 1
C17A C 0.87723(19) 0.3154(2) 0.4546(2) 0.0339(5) Uani 0.7729(18) 1 d D . P C 1
C18A C 0.78996(19) 0.33786(19) 0.51548(17) 0.0304(4) Uani 0.7729(18) 1 d D . P
C 1
O11B O 0.4037(6) 0.1450(9) 0.3635(7) 0.053(2) Uani 0.2271(18) 1 d D . P C 2
O12B O 0.5374(6) 0.2913(7) 0.5307(5) 0.0372(17) Uani 0.2271(18) 1 d D . P C 2
O13B O 0.9604(16) 0.4587(18) 0.6560(8) 0.0603(8) Uani 0.2271(18) 1 d D . P C 2
O14B O 1.0362(8) 0.3781(8) 0.5009(7) 0.051(2) Uani 0.2271(18) 1 d D . P C 2
O15B O 0.8481(10) 0.1181(9) 0.1290(9) 0.0627(7) Uani 0.2271(18) 1 d D . P C 2
O16B O 0.6427(8) 0.0569(15) 0.1136(9) 0.0603(8) Uani 0.2271(18) 1 d D . P C 2
N9B N 0.5108(5) 0.2046(8) 0.4127(6) 0.0367(18) Uani 0.2271(18) 1 d D . P C 2
N10B N 0.6629(5) 0.3477(7) 0.5687(6) 0.0412(5) Uani 0.2271(18) 1 d D . P C 2
N11B N 0.9377(6) 0.3928(8) 0.5576(6) 0.049(2) Uani 0.2271(18) 1 d D . P C 2
N12B N 0.9854(6) 0.2969(7) 0.3912(7) 0.0527(7) Uani 0.2271(18) 1 d D . P C 2
N13B N 0.7709(8) 0.1249(7) 0.1820(6) 0.0455(6) Uani 0.2271(18) 1 d D . P C 2
N14B N 0.5685(8) 0.0820(7) 0.1841(5) 0.0445(5) Uani 0.2271(18) 1 d D . P C 2
C13B C 0.6180(5) 0.2159(8) 0.3880(6) 0.0322(19) Uani 0.2271(18) 1 d D . P C 2
C14B C 0.7107(6) 0.3036(7) 0.4864(6) 0.0289(16) Uani 0.2271(18) 1 d D . P C 2
C15B C 0.8334(5) 0.3236(7) 0.4803(6) 0.0311(17) Uani 0.2271(18) 1 d D . P C 2
C16B C 0.8671(5) 0.2648(11) 0.3822(6) 0.036(2) Uani 0.2271(18) 1 d D . P C 2
C17B C 0.7681(5) 0.1845(7) 0.2865(5) 0.0292(15) Uani 0.2271(18) 1 d D . P C 2
C18B C 0.6421(5) 0.1564(7) 0.2840(5) 0.0321(15) Uani 0.2271(18) 1 d D . P C 2
O17A O 0.0710(2) -0.10418(17) 0.5203(2) 0.0380(5) Uani 0.6750(19) 1 d D . P D 1
O18A O 0.1154(2) -0.01297(18) 0.38374(18) 0.0367(5) Uani 0.6750(19) 1 d D . P D
1
N15A N 0.1223(2) -0.00788(19) 0.50271(18) 0.0306(5) Uani 0.6750(19) 1 d D . P D
1
N16A N 0.1767(2) 0.10598(18) 0.38464(18) 0.0365(5) Uani 0.6750(19) 1 d D . P D
1
O21A O 0.3364(2) 0.4389(2) 0.92196(18) 0.0429(5) Uani 0.6750(19) 1 d D . P D 1
O22A O 0.2329(3) 0.2230(2) 0.8659(2) 0.0425(7) Uani 0.6750(19) 1 d D . P D 1
N19A N 0.2916(2) 0.34039(19) 0.84286(18) 0.0328(5) Uani 0.6750(19) 1 d D . P D
1
N20A N 0.1876(2) 0.1238(2) 0.76539(17) 0.0346(5) Uani 0.6750(19) 1 d D . P D 1
O19A O 0.3319(3) 0.3934(2) 0.39721(19) 0.0540(7) Uani 0.6750(19) 1 d D . P D 1
O20A O 0.3872(2) 0.51721(19) 0.58803(17) 0.0394(5) Uani 0.6750(19) 1 d D . P D
1
N17A N 0.3292(3) 0.3949(2) 0.49293(18) 0.0372(6) Uani 0.6750(19) 1 d D . P D 1
N18A N 0.3746(2) 0.49715(19) 0.68800(19) 0.0334(5) Uani 0.6750(19) 1 d D . P D
1
C19A C 0.1852(2) 0.11162(19) 0.56645(19) 0.0252(4) Uani 0.6750(19) 1 d D . P D
1
C20A C 0.2179(2) 0.17916(19) 0.49196(18) 0.0279(5) Uani 0.6750(19) 1 d D . P D
1
C21A C 0.2848(3) 0.3112(2) 0.5415(2) 0.0273(6) Uani 0.6750(19) 1 d D . P D 1
C22A C 0.3145(4) 0.3757(2) 0.6605(2) 0.0251(6) Uani 0.6750(19) 1 d D . P D 1
C23A C 0.2790(3) 0.3044(2) 0.73172(18) 0.0249(5) Uani 0.6750(19) 1 d D . P D 1
C24A C 0.2147(2) 0.1721(2) 0.68640(19) 0.0259(5) Uani 0.6750(19) 1 d D . P D 1
O17B O 0.1367(6) 0.0066(5) 0.3275(3) 0.0519(14) Uani 0.3250(19) 1 d D . P D 2
O18B O 0.1080(5) -0.0594(4) 0.4810(3) 0.0405(12) Uani 0.3250(19) 1 d D . P D 2
O19B O 0.2044(5) 0.1418(4) 0.8692(4) 0.0447(11) Uani 0.3250(19) 1 d D . P D 2
O20B O 0.2974(5) 0.3556(4) 0.9010(4) 0.0384(10) Uani 0.3250(19) 1 d D . P D 2
O22B O 0.3378(5) 0.4413(4) 0.4833(3) 0.0429(12) Uani 0.3250(19) 1 d D . P D 2
O21B O 0.4005(4) 0.5865(3) 0.6664(4) 0.0408(11) Uani 0.3250(19) 1 d D . P D 2
N15B N 0.1541(5) 0.0383(4) 0.4299(3) 0.0364(11) Uani 0.3250(19) 1 d D . P D 2
N16B N 0.1361(4) -0.0018(3) 0.5966(3) 0.0335(10) Uani 0.3250(19) 1 d D . P D 2
N17B N 0.2391(7) 0.2216(4) 0.8271(3) 0.0364(14) Uani 0.3250(19) 1 d D . P D 2
N18B N 0.3269(4) 0.4265(4) 0.8337(3) 0.0323(9) Uani 0.3250(19) 1 d D . P D 2
N19B N 0.3528(4) 0.4765(3) 0.6080(3) 0.0312(10) Uani 0.3250(19) 1 d D . P D 2
N20B N 0.2823(5) 0.3133(4) 0.4349(4) 0.0386(11) Uani 0.3250(19) 1 d D . P D 2
C19B C 0.2050(5) 0.1453(3) 0.5169(3) 0.0260(10) Uani 0.3250(19) 1 d D . P D 2
C20B C 0.1941(4) 0.1190(3) 0.6185(4) 0.0237(9) Uani 0.3250(19) 1 d D . P D 2
C21B C 0.2409(4) 0.2219(4) 0.7230(3) 0.0231(9) Uani 0.3250(19) 1 d D . P D 2
C22B C 0.2948(5) 0.3480(4) 0.7284(3) 0.0249(11) Uani 0.3250(19) 1 d D . P D 2
C24B C 0.2607(7) 0.2694(4) 0.5175(4) 0.0285(13) Uani 0.3250(19) 1 d D . P D 2
C23B C 0.3041(8) 0.3688(4) 0.6242(4) 0.0257(13) Uani 0.3250(19) 1 d D . P D 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
O1 N1 1.2248(18) . ?
O2 N1 1.2251(17) . ?
O3 N2 1.2272(18) . ?
O4 N2 1.2249(18) . ?
N1 C1 1.4661(17) . ?
N2 C4 1.4681(17) . ?
C1 C2 1.384(2) . ?
C1 C6 1.384(2) . ?
C2 C3 1.391(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(2) . ?
C5 C6 1.3870(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
O5A N3A 1.2101(18) . ?
O6A N4A 1.3754(19) . ?
O6A N3A 1.4808(19) . ?
O7A N5A 1.2121(19) . ?
O8A N6A 1.379(2) . ?
O8A N5A 1.479(2) . ?
O9A N7A 1.2111(18) . ?
O10A N8A 1.3771(18) . ?
O10A N7A 1.480(2) . ?
N3A C7A 1.3264(17) . ?
N4A C8A 1.3054(17) . ?
N5A C9A 1.3222(19) . ?
N6A C10A 1.3060(18) . ?
N7A C11A 1.3206(18) . ?
N8A C12A 1.3118(18) . ?
C7A C8A 1.4245(17) . ?
C7A C12A 1.4317(16) . ?
C8A C9A 1.4271(16) . ?
C9A C10A 1.4242(16) . ?
C10A C11A 1.4289(16) . ?
C11A C12A 1.4300(16) . ?
O5B N3B 1.212(3) . ?
O6B N4B 1.377(3) . ?
O6B N3B 1.481(3) . ?
O7B N5B 1.212(3) . ?
O8B N6B 1.376(3) . ?
O8B N5B 1.480(3) . ?
O9B N7B 1.212(3) . ?
O10B N8B 1.377(3) . ?
O10B N7B 1.480(3) . ?
N3B C7B 1.324(3) . ?
N4B C8B 1.309(3) . ?
N5B C9B 1.324(3) . ?
N6B C10B 1.308(3) . ?
N7B C11B 1.324(3) . ?
N8B C12B 1.309(3) . ?
C7B C8B 1.428(2) . ?
C7B C12B 1.428(2) . ?
C8B C9B 1.428(2) . ?
C9B C10B 1.428(2) . ?
C10B C11B 1.428(2) . ?
C11B C12B 1.428(2) . ?
O11A N9A 1.211(2) . ?
O12A N10A 1.370(2) . ?
O12A N9A 1.479(2) . ?
O13A N11A 1.210(2) . ?
O14A N12A 1.373(2) . ?
O14A N11A 1.492(2) . ?
O15A N13A 1.210(2) . ?
O16A N14A 1.373(3) . ?
O16A N13A 1.484(3) . ?
N9A C13A 1.324(2) . ?
N10A C14A 1.316(2) . ?
N11A C15A 1.322(2) . ?
N12A C16A 1.315(2) . ?
N13A C17A 1.325(2) . ?
N14A C18A 1.313(2) . ?
C13A C14A 1.4214(19) . ?
C13A C18A 1.4227(19) . ?
C14A C15A 1.4198(19) . ?
C15A C16A 1.4235(19) . ?
C16A C17A 1.427(2) . ?
C17A C18A 1.424(2) . ?
O11B N9B 1.214(3) . ?
O12B N10B 1.375(3) . ?
O12B N9B 1.485(3) . ?
O13B N11B 1.212(3) . ?
O14B N12B 1.372(3) . ?
O14B N11B 1.486(3) . ?
O15B N13B 1.213(3) . ?
O16B N14B 1.374(3) . ?
O16B N13B 1.485(3) . ?
N9B C13B 1.326(3) . ?
N10B C14B 1.316(3) . ?
N11B C15B 1.324(3) . ?
N12B C16B 1.315(3) . ?
N13B C17B 1.324(3) . ?
N14B C18B 1.319(3) . ?
C13B C14B 1.423(2) . ?
C13B C18B 1.424(2) . ?
C14B C15B 1.423(2) . ?
C15B C16B 1.423(2) . ?
C16B C17B 1.424(2) . ?
C17B C18B 1.423(2) . ?
O17A N15A 1.216(2) . ?
O18A N16A 1.372(2) . ?
O18A N15A 1.485(2) . ?
N15A C19A 1.326(2) . ?
N16A C20A 1.317(2) . ?
O21A N19A 1.213(2) . ?
O22A N20A 1.371(2) . ?
O22A N19A 1.487(2) . ?
N19A C23A 1.323(2) . ?
N20A C24A 1.316(2) . ?
O19A N17A 1.212(2) . ?
O20A N18A 1.372(2) . ?
O20A N17A 1.487(2) . ?
N17A C21A 1.325(2) . ?
N18A C22A 1.316(2) . ?
C19A C20A 1.4243(19) . ?
C19A C24A 1.4261(19) . ?
C20A C21A 1.4245(19) . ?
C21A C22A 1.422(2) . ?
C22A C23A 1.4247(19) . ?
C23A C24A 1.422(2) . ?
O17B N15B 1.214(3) . ?
O18B N16B 1.374(3) . ?
O18B N15B 1.487(3) . ?
O19B N17B 1.213(3) . ?
O20B N18B 1.373(3) . ?
O20B N17B 1.487(3) . ?
O22B N20B 1.375(3) . ?
O22B N19B 1.486(3) . ?
O21B N19B 1.213(3) . ?
N15B C19B 1.325(3) . ?
N16B C20B 1.317(3) . ?
N17B C21B 1.324(3) . ?
N18B C22B 1.318(3) . ?
N19B C23B 1.325(3) . ?
N20B C24B 1.317(3) . ?
C19B C20B 1.423(2) . ?
C19B C24B 1.424(2) . ?
C20B C21B 1.424(2) . ?
C21B C22B 1.424(2) . ?
C22B C23B 1.425(2) . ?
C24B C23B 1.424(2) . ?

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
O1 N1 O2 123.82(13) . . ?
O1 N1 C1 118.71(13) . . ?
O2 N1 C1 117.47(13) . . ?
O4 N2 O3 124.06(13) . . ?
O4 N2 C4 118.58(13) . . ?
O3 N2 C4 117.36(13) . . ?
C2 C1 C6 123.71(13) . . ?
C2 C1 N1 118.35(13) . . ?
C6 C1 N1 117.94(13) . . ?
C1 C2 C3 118.00(13) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 118.27(14) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 123.65(12) . . ?
C3 C4 N2 118.38(13) . . ?
C5 C4 N2 117.97(12) . . ?
C4 C5 C6 118.13(13) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 118.24(13) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
N4A O6A N3A 108.48(12) . . ?
N6A O8A N5A 108.89(13) . . ?
N8A O10A N7A 108.60(12) . . ?
O5A N3A C7A 136.30(17) . . ?
O5A N3A O6A 117.77(14) . . ?
C7A N3A O6A 105.93(13) . . ?
C8A N4A O6A 105.79(13) . . ?
O7A N5A C9A 136.37(19) . . ?
O7A N5A O8A 118.11(17) . . ?
C9A N5A O8A 105.51(14) . . ?
C10A N6A O8A 105.38(14) . . ?
O9A N7A C11A 136.6(2) . . ?
O9A N7A O10A 117.54(16) . . ?
C11A N7A O10A 105.86(14) . . ?
C12A N8A O10A 105.92(14) . . ?
N3A C7A C8A 106.51(13) . . ?
N3A C7A C12A 131.94(15) . . ?
C8A C7A C12A 121.53(13) . . ?
N4A C8A C7A 113.28(13) . . ?
N4A C8A C9A 128.35(15) . . ?
C7A C8A C9A 118.37(12) . . ?
N5A C9A C10A 107.06(14) . . ?
N5A C9A C8A 130.78(15) . . ?
C10A C9A C8A 122.15(13) . . ?
N6A C10A C9A 113.14(14) . . ?
N6A C10A C11A 129.05(14) . . ?
C9A C10A C11A 117.80(13) . . ?
N7A C11A C10A 130.87(14) . . ?
N7A C11A C12A 107.11(14) . . ?
C10A C11A C12A 122.02(13) . . ?
N8A C12A C11A 112.49(13) . . ?
N8A C12A C7A 129.43(14) . . ?
C11A C12A C7A 118.08(13) . . ?
N4B O6B N3B 111.8(13) . . ?
N6B O8B N5B 115.5(11) . . ?
N8B O10B N7B 112.7(12) . . ?
O5B N3B C7B 137.3(18) . . ?
O5B N3B O6B 114.6(15) . . ?
C7B N3B O6B 108.1(13) . . ?
C8B N4B O6B 97.7(13) . . ?
O7B N5B C9B 132.1(17) . . ?
O7B N5B O8B 119.9(15) . . ?
C9B N5B O8B 106.5(11) . . ?
C10B N6B O8B 92.4(11) . . ?
O9B N7B C11B 142(2) . . ?
O9B N7B O10B 110.5(16) . . ?
C11B N7B O10B 107.5(12) . . ?
C12B N8B O10B 96.7(12) . . ?
N3B C7B C8B 99.6(11) . . ?
N3B C7B C12B 134.2(14) . . ?
C8B C7B C12B 126.2(11) . . ?
N4B C8B C9B 123.2(13) . . ?
N4B C8B C7B 122.8(12) . . ?
C9B C8B C7B 113.8(10) . . ?
N5B C9B C10B 97.7(11) . . ?
N5B C9B C8B 137.0(13) . . ?
C10B C9B C8B 125.2(10) . . ?
N6B C10B C9B 127.5(12) . . ?
N6B C10B C11B 117.0(13) . . ?
C9B C10B C11B 115.2(11) . . ?
N7B C11B C10B 135.7(15) . . ?
N7B C11B C12B 99.6(11) . . ?
C10B C11B C12B 124.6(11) . . ?
N8B C12B C11B 123.3(12) . . ?
N8B C12B C7B 122.3(14) . . ?
C11B C12B C7B 114.4(11) . . ?
N10A O12A N9A 108.5(2) . . ?
N12A O14A N11A 110.0(2) . . ?
N14A O16A N13A 108.8(3) . . ?
O11A N9A C13A 136.4(3) . . ?
O11A N9A O12A 118.1(2) . . ?
C13A N9A O12A 105.5(2) . . ?
C14A N10A O12A 106.6(2) . . ?
O13A N11A C15A 136.9(3) . . ?
O13A N11A O14A 119.8(2) . . ?
C15A N11A O14A 103.3(2) . . ?
C16A N12A O14A 105.6(2) . . ?
O15A N13A C17A 136.0(3) . . ?
O15A N13A O16A 118.2(3) . . ?
C17A N13A O16A 105.7(2) . . ?
C18A N14A O16A 105.5(2) . . ?
N9A C13A C14A 107.8(2) . . ?
N9A C13A C18A 129.9(2) . . ?
C14A C13A C18A 122.30(18) . . ?
N10A C14A C15A 130.1(2) . . ?
N10A C14A C13A 111.7(2) . . ?
C15A C14A C13A 118.18(18) . . ?
N11A C15A C14A 128.8(2) . . ?
N11A C15A C16A 109.5(2) . . ?
C14A C15A C16A 121.65(19) . . ?
N12A C16A C15A 111.6(2) . . ?
N12A C16A C17A 130.1(2) . . ?
C15A C16A C17A 118.27(19) . . ?
N13A C17A C18A 106.7(2) . . ?
N13A C17A C16A 131.4(2) . . ?
C18A C17A C16A 121.81(19) . . ?
N14A C18A C13A 129.1(2) . . ?
N14A C18A C17A 113.2(2) . . ?
C13A C18A C17A 117.68(18) . . ?
N10B O12B N9B 106.6(6) . . ?
N12B O14B N11B 109.6(7) . . ?
N14B O16B N13B 107.2(8) . . ?
O11B N9B C13B 136.3(8) . . ?
O11B N9B O12B 116.9(6) . . ?
C13B N9B O12B 106.8(6) . . ?
C14B N10B O12B 108.0(6) . . ?
O13B N11B C15B 132.1(11) . . ?
O13B N11B O14B 121.6(10) . . ?
C15B N11B O14B 106.3(7) . . ?
C16B N12B O14B 103.5(7) . . ?
O15B N13B C17B 137.3(9) . . ?
O15B N13B O16B 114.8(9) . . ?
C17B N13B O16B 107.7(7) . . ?
C18B N14B O16B 106.1(8) . . ?
N9B C13B C14B 107.2(6) . . ?
N9B C13B C18B 128.7(6) . . ?
C14B C13B C18B 124.1(5) . . ?
N10B C14B C15B 132.3(6) . . ?
N10B C14B C13B 111.3(6) . . ?
C15B C14B C13B 116.3(5) . . ?
N11B C15B C14B 131.0(7) . . ?
N11B C15B C16B 105.0(6) . . ?
C14B C15B C16B 124.0(5) . . ?
N12B C16B C15B 115.6(6) . . ?
N12B C16B C17B 129.3(7) . . ?
C15B C16B C17B 115.1(5) . . ?
N13B C17B C18B 105.3(6) . . ?
N13B C17B C16B 129.2(7) . . ?
C18B C17B C16B 125.4(5) . . ?
N14B C18B C17B 113.7(6) . . ?
N14B C18B C13B 131.4(7) . . ?
C17B C18B C13B 114.9(5) . . ?
N16A O18A N15A 108.47(18) . . ?
O17A N15A C19A 135.5(2) . . ?
O17A N15A O18A 118.8(2) . . ?
C19A N15A O18A 105.67(18) . . ?
C20A N16A O18A 106.25(19) . . ?
N20A O22A N19A 109.04(19) . . ?
O21A N19A C23A 136.3(2) . . ?
O21A N19A O22A 118.7(2) . . ?
C23A N19A O22A 105.01(18) . . ?
C24A N20A O22A 105.8(2) . . ?
N18A O20A N17A 108.88(18) . . ?
O19A N17A C21A 136.4(2) . . ?
O19A N17A O20A 118.7(2) . . ?
C21A N17A O20A 104.95(19) . . ?
C22A N18A O20A 106.1(2) . . ?
N15A C19A C20A 107.28(19) . . ?
N15A C19A C24A 130.4(2) . . ?
C20A C19A C24A 122.24(19) . . ?
N16A C20A C19A 112.3(2) . . ?
N16A C20A C21A 130.1(2) . . ?
C19A C20A C21A 117.6(2) . . ?
N17A C21A C22A 107.9(2) . . ?
N17A C21A C20A 130.0(2) . . ?
C22A C21A C20A 122.1(2) . . ?
N18A C22A C21A 112.2(2) . . ?
N18A C22A C23A 129.5(2) . . ?
C21A C22A C23A 118.3(2) . . ?
N19A C23A C24A 107.7(2) . . ?
N19A C23A C22A 130.6(2) . . ?
C24A C23A C22A 121.6(2) . . ?
N20A C24A C23A 112.4(2) . . ?
N20A C24A C19A 129.4(2) . . ?
C23A C24A C19A 118.09(19) . . ?
N16B O18B N15B 108.3(3) . . ?
N18B O20B N17B 108.5(3) . . ?
N20B O22B N19B 108.4(4) . . ?
O17B N15B C19B 136.2(5) . . ?
O17B N15B O18B 118.7(4) . . ?
C19B N15B O18B 105.0(3) . . ?
C20B N16B O18B 107.0(4) . . ?
O19B N17B C21B 135.3(5) . . ?
O19B N17B O20B 119.7(4) . . ?
C21B N17B O20B 104.9(3) . . ?
C22B N18B O20B 106.8(4) . . ?
O21B N19B C23B 136.9(5) . . ?
O21B N19B O22B 118.5(4) . . ?
C23B N19B O22B 104.6(3) . . ?
C24B N20B O22B 107.3(4) . . ?
N15B C19B C20B 108.5(4) . . ?
N15B C19B C24B 129.3(4) . . ?
C20B C19B C24B 122.2(3) . . ?
N16B C20B C19B 111.2(4) . . ?
N16B C20B C21B 130.9(4) . . ?
C19B C20B C21B 117.9(3) . . ?
N17B C21B C22B 108.5(3) . . ?
N17B C21B C20B 129.0(4) . . ?
C22B C21B C20B 122.4(3) . . ?
N18B C22B C21B 111.3(4) . . ?
N18B C22B C23B 131.4(4) . . ?
C21B C22B C23B 117.3(3) . . ?
N20B C24B C19B 131.7(4) . . ?
N20B C24B C23B 110.6(4) . . ?
C19B C24B C23B 117.6(4) . . ?
N19B C23B C24B 109.1(3) . . ?
N19B C23B C22B 128.3(4) . . ?
C24B C23B C22B 122.6(4) . . ?

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 C1 C2 -166.21(16) . . . . ?
O2 N1 C1 C2 13.9(2) . . . . ?
O1 N1 C1 C6 14.2(2) . . . . ?
O2 N1 C1 C6 -165.67(15) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
N1 C1 C2 C3 -179.43(14) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C2 C3 C4 N2 -179.61(15) . . . . ?
O4 N2 C4 C3 -10.5(2) . . . . ?
O3 N2 C4 C3 169.77(15) . . . . ?
O4 N2 C4 C5 169.82(17) . . . . ?
O3 N2 C4 C5 -9.9(2) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
N2 C4 C5 C6 179.72(14) . . . . ?
C2 C1 C6 C5 0.0(2) . . . . ?
N1 C1 C6 C5 179.54(14) . . . . ?
C4 C5 C6 C1 -0.1(2) . . . . ?
N4A O6A N3A O5A 179.90(15) . . . . ?
N4A O6A N3A C7A 0.08(17) . . . . ?
N3A O6A N4A C8A -0.37(17) . . . . ?
N6A O8A N5A O7A -179.92(18) . . . . ?
N6A O8A N5A C9A -0.9(2) . . . . ?
N5A O8A N6A C10A 1.3(2) . . . . ?
N8A O10A N7A O9A 179.1(5) . . . . ?
N8A O10A N7A C11A -0.9(6) . . . . ?
N7A O10A N8A C12A 0.2(4) . . . . ?
O5A N3A C7A C8A -179.5(2) . . . . ?
O6A N3A C7A C8A 0.22(16) . . . . ?
O5A N3A C7A C12A 1.9(3) . . . . ?
O6A N3A C7A C12A -178.33(15) . . . . ?
O6A N4A C8A C7A 0.53(18) . . . . ?
O6A N4A C8A C9A -179.38(15) . . . . ?
N3A C7A C8A N4A -0.49(18) . . . . ?
C12A C7A C8A N4A 178.24(14) . . . . ?
N3A C7A C8A C9A 179.43(14) . . . . ?
C12A C7A C8A C9A -1.8(2) . . . . ?
O7A N5A C9A C10A 178.9(2) . . . . ?
O8A N5A C9A C10A 0.13(19) . . . . ?
O7A N5A C9A C8A 0.2(4) . . . . ?
O8A N5A C9A C8A -178.51(16) . . . . ?
N4A C8A C9A N5A -1.3(3) . . . . ?
C7A C8A C9A N5A 178.81(17) . . . . ?
N4A C8A C9A C10A -179.74(17) . . . . ?
C7A C8A C9A C10A 0.4(2) . . . . ?
O8A N6A C10A C9A -1.3(2) . . . . ?
O8A N6A C10A C11A 177.8(2) . . . . ?
N5A C9A C10A N6A 0.8(2) . . . . ?
C8A C9A C10A N6A 179.53(16) . . . . ?
N5A C9A C10A C11A -178.42(19) . . . . ?
C8A C9A C10A C11A 0.4(3) . . . . ?
O9A N7A C11A C10A 2.0(13) . . . . ?
O10A N7A C11A C10A -178.0(2) . . . . ?
O9A N7A C11A C12A -178.8(8) . . . . ?
O10A N7A C11A C12A 1.2(6) . . . . ?
N6A C10A C11A N7A 0.5(6) . . . . ?
C9A C10A C11A N7A 179.5(5) . . . . ?
N6A C10A C11A C12A -178.6(2) . . . . ?
C9A C10A C11A C12A 0.4(3) . . . . ?
O10A N8A C12A C11A 0.64(19) . . . . ?
O10A N8A C12A C7A -179.57(15) . . . . ?
N7A C11A C12A N8A -1.3(4) . . . . ?
C10A C11A C12A N8A 178.03(18) . . . . ?
N7A C11A C12A C7A 178.9(4) . . . . ?
C10A C11A C12A C7A -1.8(3) . . . . ?
N3A C7A C12A N8A 1.1(3) . . . . ?
C8A C7A C12A N8A -177.26(16) . . . . ?
N3A C7A C12A C11A -179.10(18) . . . . ?
C8A C7A C12A C11A 2.5(2) . . . . ?
N4B O6B N3B O5B 179(2) . . . . ?
N4B O6B N3B C7B -2(3) . . . . ?
N3B O6B N4B C8B 2(2) . . . . ?
N6B O8B N5B O7B 174(2) . . . . ?
N6B O8B N5B C9B 7(3) . . . . ?
N5B O8B N6B C10B -6(2) . . . . ?
N8B O10B N7B O9B -177(5) . . . . ?
N8B O10B N7B C11B -1(8) . . . . ?
N7B O10B N8B C12B -1(5) . . . . ?
O5B N3B C7B C8B 180(4) . . . . ?
O6B N3B C7B C8B 0(3) . . . . ?
O5B N3B C7B C12B 2(6) . . . . ?
O6B N3B C7B C12B -178(3) . . . . ?
O6B N4B C8B C9B -177.6(19) . . . . ?
O6B N4B C8B C7B -2(2) . . . . ?
N3B C7B C8B N4B 1(3) . . . . ?
C12B C7B C8B N4B 180(2) . . . . ?
N3B C7B C8B C9B 177(2) . . . . ?
C12B C7B C8B C9B -5(3) . . . . ?
O7B N5B C9B C10B -169(3) . . . . ?
O8B N5B C9B C10B -3(2) . . . . ?
O7B N5B C9B C8B 9(5) . . . . ?
O8B N5B C9B C8B 175(2) . . . . ?
N4B C8B C9B N5B -4(4) . . . . ?
C7B C8B C9B N5B 180(2) . . . . ?
N4B C8B C9B C10B 173.3(18) . . . . ?
C7B C8B C9B C10B -2(3) . . . . ?
O8B N6B C10B C9B 4(2) . . . . ?
O8B N6B C10B C11B 178(2) . . . . ?
N5B C9B C10B N6B -1(3) . . . . ?
C8B C9B C10B N6B -179(2) . . . . ?
N5B C9B C10B C11B -174(2) . . . . ?
C8B C9B C10B C11B 8(3) . . . . ?
O9B N7B C11B C10B -7(20) . . . . ?
O10B N7B C11B C10B 180(3) . . . . ?
O9B N7B C11B C12B 177(13) . . . . ?
O10B N7B C11B C12B 3(7) . . . . ?
N6B C10B C11B N7B 4(8) . . . . ?
C9B C10B C11B N7B 178(7) . . . . ?
N6B C10B C11B C12B 179(3) . . . . ?
C9B C10B C11B C12B -6(4) . . . . ?
O10B N8B C12B C11B 4(4) . . . . ?
O10B N8B C12B C7B -179(3) . . . . ?
N7B C11B C12B N8B -5(6) . . . . ?
C10B C11B C12B N8B 178(3) . . . . ?
N7B C11B C12B C7B 177(5) . . . . ?
C10B C11B C12B C7B 1(5) . . . . ?
N3B C7B C12B N8B 6(5) . . . . ?
C8B C7B C12B N8B -172(2) . . . . ?
N3B C7B C12B C11B -177(3) . . . . ?
C8B C7B C12B C11B 5(4) . . . . ?
N10A O12A N9A O11A -179.6(3) . . . . ?
N10A O12A N9A C13A 0.0(3) . . . . ?
N9A O12A N10A C14A 0.1(3) . . . . ?
N12A O14A N11A O13A 177.9(3) . . . . ?
N12A O14A N11A C15A -0.1(3) . . . . ?
N11A O14A N12A C16A -0.2(3) . . . . ?
N14A O16A N13A O15A -179.6(3) . . . . ?
N14A O16A N13A C17A 1.9(4) . . . . ?
N13A O16A N14A C18A -1.3(4) . . . . ?
O11A N9A C13A C14A 179.4(3) . . . . ?
O12A N9A C13A C14A -0.2(3) . . . . ?
O11A N9A C13A C18A -0.2(6) . . . . ?
O12A N9A C13A C18A -179.8(2) . . . . ?
O12A N10A C14A C15A 179.5(3) . . . . ?
O12A N10A C14A C13A -0.3(3) . . . . ?
N9A C13A C14A N10A 0.3(3) . . . . ?
C18A C13A C14A N10A 179.9(2) . . . . ?
N9A C13A C14A C15A -179.5(2) . . . . ?
C18A C13A C14A C15A 0.2(4) . . . . ?
O13A N11A C15A C14A 0.2(6) . . . . ?
O14A N11A C15A C14A 177.6(3) . . . . ?
O13A N11A C15A C16A -177.1(4) . . . . ?
O14A N11A C15A C16A 0.3(3) . . . . ?
N10A C14A C15A N11A 4.7(5) . . . . ?
C13A C14A C15A N11A -175.5(3) . . . . ?
N10A C14A C15A C16A -178.3(3) . . . . ?
C13A C14A C15A C16A 1.4(4) . . . . ?
O14A N12A C16A C15A 0.4(3) . . . . ?
O14A N12A C16A C17A -177.0(3) . . . . ?
N11A C15A C16A N12A -0.5(4) . . . . ?
C14A C15A C16A N12A -178.0(3) . . . . ?
N11A C15A C16A C17A 177.3(3) . . . . ?
C14A C15A C16A C17A -0.2(4) . . . . ?
O15A N13A C17A C18A -179.8(4) . . . . ?
O16A N13A C17A C18A -1.7(3) . . . . ?
O15A N13A C17A C16A -2.8(6) . . . . ?
O16A N13A C17A C16A 175.3(4) . . . . ?
N12A C16A C17A N13A -2.0(6) . . . . ?
C15A C16A C17A N13A -179.3(3) . . . . ?
N12A C16A C17A C18A 174.7(3) . . . . ?
C15A C16A C17A C18A -2.6(4) . . . . ?
O16A N14A C18A C13A 179.8(3) . . . . ?
O16A N14A C18A C17A 0.2(4) . . . . ?
N9A C13A C18A N14A -2.8(5) . . . . ?
C14A C13A C18A N14A 177.6(3) . . . . ?
N9A C13A C18A C17A 176.7(3) . . . . ?
C14A C13A C18A C17A -2.8(4) . . . . ?
N13A C17A C18A N14A 1.0(3) . . . . ?
C16A C17A C18A N14A -176.3(3) . . . . ?
N13A C17A C18A C13A -178.6(2) . . . . ?
C16A C17A C18A C13A 4.1(4) . . . . ?
N10B O12B N9B O11B 180.0(10) . . . . ?
N10B O12B N9B C13B -1.0(10) . . . . ?
N9B O12B N10B C14B 0.1(10) . . . . ?
N12B O14B N11B O13B 178.8(15) . . . . ?
N12B O14B N11B C15B -1.6(11) . . . . ?
N11B O14B N12B C16B -0.2(11) . . . . ?
N14B O16B N13B O15B -175.4(11) . . . . ?
N14B O16B N13B C17B 0.5(15) . . . . ?
N13B O16B N14B C18B -0.1(14) . . . . ?
O11B N9B C13B C14B -179.8(14) . . . . ?
O12B N9B C13B C14B 1.5(11) . . . . ?
O11B N9B C13B C18B 1(2) . . . . ?
O12B N9B C13B C18B -177.3(9) . . . . ?
O12B N10B C14B C15B -176.3(9) . . . . ?
O12B N10B C14B C13B 0.8(10) . . . . ?
N9B C13B C14B N10B -1.5(11) . . . . ?
C18B C13B C14B N10B 177.3(9) . . . . ?
N9B C13B C14B C15B 176.1(8) . . . . ?
C18B C13B C14B C15B -5.1(14) . . . . ?
O13B N11B C15B C14B 1(2) . . . . ?
O14B N11B C15B C14B -179.0(9) . . . . ?
O13B N11B C15B C16B -177.9(18) . . . . ?
O14B N11B C15B C16B 2.5(11) . . . . ?
N10B C14B C15B N11B 0.8(17) . . . . ?
C13B C14B C15B N11B -176.1(9) . . . . ?
N10B C14B C15B C16B 179.1(11) . . . . ?
C13B C14B C15B C16B 2.1(14) . . . . ?
O14B N12B C16B C15B 1.9(13) . . . . ?
O14B N12B C16B C17B 178.4(12) . . . . ?
N11B C15B C16B N12B -3.0(14) . . . . ?
C14B C15B C16B N12B 178.3(9) . . . . ?
N11B C15B C16B C17B -180.0(10) . . . . ?
C14B C15B C16B C17B 1.4(16) . . . . ?
O15B N13B C17B C18B 173.8(13) . . . . ?
O16B N13B C17B C18B -0.7(12) . . . . ?
O15B N13B C17B C16B -4(2) . . . . ?
O16B N13B C17B C16B -178.1(12) . . . . ?
N12B C16B C17B N13B -2(2) . . . . ?
C15B C16B C17B N13B 174.4(9) . . . . ?
N12B C16B C17B C18B -178.9(11) . . . . ?
C15B C16B C17B C18B -2.5(16) . . . . ?
O16B N14B C18B C17B -0.4(12) . . . . ?
O16B N14B C18B C13B 177.6(12) . . . . ?
N13B C17B C18B N14B 0.8(10) . . . . ?
C16B C17B C18B N14B 178.2(9) . . . . ?
N13B C17B C18B C13B -177.6(8) . . . . ?
C16B C17B C18B C13B -0.1(14) . . . . ?
N9B C13B C18B N14B 4.7(18) . . . . ?
C14B C13B C18B N14B -173.9(9) . . . . ?
N9B C13B C18B C17B -177.3(10) . . . . ?
C14B C13B C18B C17B 4.1(13) . . . . ?
N16A O18A N15A O17A 178.5(3) . . . . ?
N16A O18A N15A C19A 0.4(3) . . . . ?
N15A O18A N16A C20A -0.2(3) . . . . ?
N20A O22A N19A O21A 179.4(3) . . . . ?
N20A O22A N19A C23A -0.6(4) . . . . ?
N19A O22A N20A C24A 0.2(4) . . . . ?
N18A O20A N17A O19A -179.4(3) . . . . ?
N18A O20A N17A C21A 0.9(4) . . . . ?
N17A O20A N18A C22A -0.4(3) . . . . ?
O17A N15A C19A C20A -178.1(3) . . . . ?
O18A N15A C19A C20A -0.5(3) . . . . ?
O17A N15A C19A C24A -1.1(6) . . . . ?
O18A N15A C19A C24A 176.5(3) . . . . ?
O18A N16A C20A C19A -0.1(3) . . . . ?
O18A N16A C20A C21A -178.3(3) . . . . ?
N15A C19A C20A N16A 0.4(3) . . . . ?
C24A C19A C20A N16A -176.8(3) . . . . ?
N15A C19A C20A C21A 178.9(3) . . . . ?
C24A C19A C20A C21A 1.6(4) . . . . ?
O19A N17A C21A C22A 179.3(4) . . . . ?
O20A N17A C21A C22A -1.0(4) . . . . ?
O19A N17A C21A C20A -1.0(8) . . . . ?
O20A N17A C21A C20A 178.7(4) . . . . ?
N16A C20A C21A N17A -4.1(7) . . . . ?
C19A C20A C21A N17A 177.8(4) . . . . ?
N16A C20A C21A C22A 175.5(4) . . . . ?
C19A C20A C21A C22A -2.6(5) . . . . ?
O20A N18A C22A C21A -0.2(4) . . . . ?
O20A N18A C22A C23A 178.8(4) . . . . ?
N17A C21A C22A N18A 0.8(5) . . . . ?
C20A C21A C22A N18A -178.8(3) . . . . ?
N17A C21A C22A C23A -178.3(3) . . . . ?
C20A C21A C22A C23A 2.0(6) . . . . ?
O21A N19A C23A C24A -179.2(3) . . . . ?
O22A N19A C23A C24A 0.7(3) . . . . ?
O21A N19A C23A C22A -1.7(6) . . . . ?
O22A N19A C23A C22A 178.3(4) . . . . ?
N18A C22A C23A N19A 3.3(7) . . . . ?
C21A C22A C23A N19A -177.7(3) . . . . ?
N18A C22A C23A C24A -179.4(4) . . . . ?
C21A C22A C23A C24A -0.4(5) . . . . ?
O22A N20A C24A C23A 0.2(3) . . . . ?
O22A N20A C24A C19A -177.5(3) . . . . ?
N19A C23A C24A N20A -0.6(3) . . . . ?
C22A C23A C24A N20A -178.5(3) . . . . ?
N19A C23A C24A C19A 177.3(2) . . . . ?
C22A C23A C24A C19A -0.5(4) . . . . ?
N15A C19A C24A N20A 0.9(5) . . . . ?
C20A C19A C24A N20A 177.5(3) . . . . ?
N15A C19A C24A C23A -176.7(3) . . . . ?
C20A C19A C24A C23A -0.1(4) . . . . ?
N16B O18B N15B O17B -178.8(6) . . . . ?
N16B O18B N15B C19B -0.3(7) . . . . ?
N15B O18B N16B C20B -0.2(6) . . . . ?
N18B O20B N17B O19B -179.3(7) . . . . ?
N18B O20B N17B C21B 1.6(8) . . . . ?
N17B O20B N18B C22B -1.6(7) . . . . ?
N20B O22B N19B O21B 179.9(5) . . . . ?
N20B O22B N19B C23B -1.0(7) . . . . ?
N19B O22B N20B C24B 1.3(7) . . . . ?
O17B N15B C19B C20B 178.8(8) . . . . ?
O18B N15B C19B C20B 0.6(6) . . . . ?
O17B N15B C19B C24B 0.1(13) . . . . ?
O18B N15B C19B C24B -178.1(7) . . . . ?
O18B N16B C20B C19B 0.6(6) . . . . ?
O18B N16B C20B C21B 178.1(6) . . . . ?
N15B C19B C20B N16B -0.8(7) . . . . ?
C24B C19B C20B N16B 178.0(6) . . . . ?
N15B C19B C20B C21B -178.7(5) . . . . ?
C24B C19B C20B C21B 0.1(8) . . . . ?
O19B N17B C21B C22B -179.9(10) . . . . ?
O20B N17B C21B C22B -1.0(8) . . . . ?
O19B N17B C21B C20B 2.8(15) . . . . ?
O20B N17B C21B C20B -178.3(5) . . . . ?
N16B C20B C21B N17B 1.0(11) . . . . ?
C19B C20B C21B N17B 178.4(7) . . . . ?
N16B C20B C21B C22B -176.0(6) . . . . ?
C19B C20B C21B C22B 1.4(8) . . . . ?
O20B N18B C22B C21B 1.0(7) . . . . ?
O20B N18B C22B C23B -179.7(7) . . . . ?
N17B C21B C22B N18B 0.0(8) . . . . ?
C20B C21B C22B N18B 177.5(5) . . . . ?
N17B C21B C22B C23B -179.4(7) . . . . ?
C20B C21B C22B C23B -1.8(9) . . . . ?
O22B N20B C24B C19B 179.5(8) . . . . ?
O22B N20B C24B C23B -1.1(9) . . . . ?
N15B C19B C24B N20B -3.2(14) . . . . ?
C20B C19B C24B N20B 178.2(8) . . . . ?
N15B C19B C24B C23B 177.4(7) . . . . ?
C20B C19B C24B C23B -1.1(10) . . . . ?
O21B N19B C23B C24B 179.1(7) . . . . ?
O22B N19B C23B C24B 0.3(8) . . . . ?
O21B N19B C23B C22B -1.7(15) . . . . ?
O22B N19B C23B C22B 179.5(8) . . . . ?
N20B C24B C23B N19B 0.4(10) . . . . ?
C19B C24B C23B N19B 179.9(7) . . . . ?
N20B C24B C23B C22B -178.8(8) . . . . ?
C19B C24B C23B C22B 0.7(12) . . . . ?
N18B C22B C23B N19B 2.4(14) . . . . ?
C21B C22B C23B N19B -178.3(8) . . . . ?
N18B C22B C23B C24B -178.5(7) . . . . ?
C21B C22B C23B C24B 0.8(11) . . . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_BTF-1-3-DNB
_database_code_depnum_ccdc_archive 'CCDC 2095322'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2021-07-08 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_DIFMN02_BTF-1-3-DNB         
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE:  The BTF (C6N6O6) molecule is modeled as disordered over two major
 and two minor positions. Very minor componetns of disorder cannot be
 reasonably modeled. They persence results in a few high picks and holes
 of the residual electron density.
;
_vrf_DIFMN03_BTF-1-3-DNB         
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*0.75
RESPONSE: The BTF (C6N6O6) molecule is modeled as disordered over two major
 and two minor positions. Very minor componetns of disorder cannot be
 reasonably modeled. They persence results in a few high picks and holes
 of the residual electron density.
;
_vrf_PLAT098_BTF-1-3-DNB         
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -0.63 eA-3  
RESPONSE: The BTF (C6N6O6) molecule is modeled as disordered over two major
 and two minor positions. Very minor componetns of disorder cannot be
 reasonably modeled. They persence results in a few high picks and holes
 of the residual electron density.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 N6 O6, C6 H4 N2 O4'
_chemical_formula_sum            'C12 H4 N8 O10'
_chemical_formula_weight         420.23

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      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                   7.1886(8)
_cell_length_b                   17.2834(19)
_cell_length_c                   12.4782(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.337(3)
_cell_angle_gamma                90
_cell_volume                     1545.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      34.15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    0.161
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7850
_exptl_absorpt_correction_T_max  0.8629
_exptl_absorpt_process_details   
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_power             50
_diffrn_source_current           30
_diffrn_source_size              '0.6 mm, fine-focus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'ω shutterless scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            58873
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.017
_diffrn_reflns_theta_max         32.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5587
_reflns_number_gt                4261
_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       'APEX3 (Bruker, 2019)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0962P)²+1.5804P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5587
_refine_ls_number_parameters     474
_refine_ls_number_restraints     1101
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2348
_refine_ls_wR_factor_gt          0.2155
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.052
_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
O1A O 0.3120(5) 0.6910(4) 0.5803(5) 0.0399(9) Uani 0.80(2) 1 d D . P A 1
O2A O 0.4268(5) 0.5852(5) 0.5211(4) 0.0438(10) Uani 0.80(2) 1 d D . P A 1
O3A O -0.3025(12) 0.6929(4) 0.6979(8) 0.0372(11) Uani 0.80(2) 1 d D . P A 1
O4A O -0.4182(9) 0.5881(5) 0.7608(7) 0.0406(11) Uani 0.80(2) 1 d D . P A 1
N1A N 0.3088(5) 0.6209(4) 0.5670(3) 0.0325(8) Uani 0.80(2) 1 d D . P A 1
N2A N -0.2986(8) 0.6230(4) 0.7141(6) 0.0301(7) Uani 0.80(2) 1 d D . P A 1
C1A C 0.1529(5) 0.5773(4) 0.6074(2) 0.0281(6) Uani 0.80(2) 1 d D . P A 1
C2A C 0.0050(6) 0.6201(3) 0.6402(3) 0.0266(6) Uani 0.80(2) 1 d D . P A 1
H2A H 0.003994 0.674977 0.637038 0.032 Uiso 0.80(2) 1 calc R U P A 1
C3A C -0.1410(6) 0.5789(3) 0.6776(4) 0.0263(6) Uani 0.80(2) 1 d D . P A 1
C4A C -0.1430(7) 0.4986(3) 0.6835(5) 0.0313(6) Uani 0.80(2) 1 d D . P A 1
H4A H -0.245532 0.471924 0.710128 0.038 Uiso 0.80(2) 1 calc R U P A 1
C5A C 0.0086(8) 0.4584(3) 0.6494(5) 0.0350(7) Uani 0.80(2) 1 d D . P A 1
H5A H 0.009778 0.403502 0.652249 0.042 Uiso 0.80(2) 1 calc R U P A 1
C6A C 0.1593(7) 0.4977(4) 0.6109(4) 0.0335(7) Uani 0.80(2) 1 d D . P A 1
H6A H 0.263616 0.470271 0.587838 0.040 Uiso 0.80(2) 1 calc R U P A 1
O1B O 0.302(2) 0.6741(10) 0.5579(17) 0.0399(9) Uani 0.20(2) 1 d D . P A 2
O2B O 0.425(2) 0.5628(12) 0.5288(18) 0.0438(10) Uani 0.20(2) 1 d D . P A 2
O3B O -0.287(5) 0.6871(14) 0.711(3) 0.0372(11) Uani 0.20(2) 1 d D . P A 2
O4B O -0.407(4) 0.584(2) 0.777(3) 0.0406(11) Uani 0.20(2) 1 d D . P A 2
N1B N 0.3026(19) 0.6034(10) 0.5623(13) 0.0325(8) Uani 0.20(2) 1 d D . P A 2
N2B N -0.292(3) 0.6169(14) 0.724(3) 0.0301(7) Uani 0.20(2) 1 d D . P A 2
C1B C 0.1464(18) 0.5634(9) 0.6081(8) 0.0281(6) Uani 0.20(2) 1 d D . P A 2
C2B C 0.005(2) 0.6090(10) 0.6433(14) 0.0266(6) Uani 0.20(2) 1 d D . P A 2
H2B H 0.008133 0.663832 0.638475 0.032 Uiso 0.20(2) 1 calc R U P A 2
C3B C -0.140(2) 0.5702(11) 0.6858(16) 0.0263(6) Uani 0.20(2) 1 d D . P A 2
C4B C -0.149(3) 0.4902(11) 0.6943(19) 0.0313(6) Uani 0.20(2) 1 d D . P A 2
H4B H -0.250999 0.465592 0.724164 0.038 Uiso 0.20(2) 1 calc R U P A 2
C5B C -0.003(3) 0.4473(10) 0.658(2) 0.0350(7) Uani 0.20(2) 1 d D . P A 2
H5B H -0.005881 0.392498 0.662293 0.042 Uiso 0.20(2) 1 calc R U P A 2
C6B C 0.146(3) 0.4839(9) 0.6140(17) 0.0335(7) Uani 0.20(2) 1 d D . P A 2
H6B H 0.246095 0.454556 0.588936 0.040 Uiso 0.20(2) 1 calc R U P A 2
O5A O 0.6201(4) 0.66663(12) 0.33440(18) 0.0446(6) Uani 0.6532(17) 1 d D . P B 1
O6A O 0.3219(4) 0.67889(15) 0.25600(19) 0.0454(7) Uani 0.6532(17) 1 d D . P B 1
O7A O 0.7994(4) 0.90529(15) 0.64386(19) 0.0528(8) Uani 0.6532(17) 1 d D . P B 1
O8A O 0.9854(3) 0.80646(17) 0.5955(2) 0.0510(7) Uani 0.6532(17) 1 d D . P B 1
O9A O 0.0829(4) 0.89832(14) 0.41544(19) 0.0462(6) Uani 0.6532(17) 1 d D . P B 1
O10A O 0.2000(5) 0.98499(15) 0.5460(2) 0.0565(8) Uani 0.6532(17) 1 d D . P B 1
N3A N 0.4374(5) 0.70573(14) 0.3201(2) 0.0368(6) Uani 0.6532(17) 1 d D . P B 1
N4A N 0.7319(4) 0.70486(14) 0.4095(2) 0.0394(6) Uani 0.6532(17) 1 d D . P B 1
N5A N 0.8349(4) 0.83572(19) 0.5806(2) 0.0452(7) Uani 0.6532(17) 1 d D . P B 1
N6A N 0.6228(4) 0.92993(16) 0.61583(19) 0.0491(7) Uani 0.6532(17) 1 d D . P B 1
N7A N 0.2296(4) 0.92843(15) 0.4939(2) 0.0416(7) Uani 0.6532(17) 1 d D . P B 1
N8A N 0.1467(3) 0.83386(14) 0.36723(18) 0.0357(5) Uani 0.6532(17) 1 d D . P B 1
C7A C 0.4491(3) 0.76535(13) 0.38726(19) 0.0270(6) Uani 0.6532(17) 1 d D . P B 1
C8A C 0.6315(4) 0.76288(15) 0.44072(19) 0.0305(5) Uani 0.6532(17) 1 d D . P B 1
C9A C 0.6807(4) 0.82139(14) 0.51851(19) 0.0334(7) Uani 0.6532(17) 1 d D . P B 1
C10A C 0.5542(3) 0.88090(14) 0.54291(18) 0.0338(6) Uani 0.6532(17) 1 d D . P B
1
C11A C 0.3739(3) 0.88064(13) 0.48736(17) 0.0302(5) Uani 0.6532(17) 1 d D . P B
1
C12A C 0.3175(3) 0.82384(12) 0.40919(17) 0.0266(5) Uani 0.6532(17) 1 d D . P B
1
O5B O 0.9101(8) 0.7786(3) 0.5353(4) 0.0510(7) Uani 0.2745(16) 1 d D . P C 2
O6B O 0.8766(11) 0.8849(4) 0.6352(4) 0.0528(8) Uani 0.2745(16) 1 d D . P C 2
O7B O 0.2691(10) 0.6953(3) 0.2695(5) 0.0454(7) Uani 0.2745(16) 1 d D . P C 2
O8B O 0.5542(9) 0.6353(3) 0.2878(5) 0.0446(6) Uani 0.2745(16) 1 d D . P C 2
O9B O 0.2519(9) 0.9619(4) 0.5393(5) 0.0565(8) Uani 0.2745(16) 1 d D . P C 2
O10B O 0.0186(8) 0.9130(4) 0.4227(5) 0.0462(6) Uani 0.2745(16) 1 d D . P C 2
N3B N 0.7961(9) 0.8435(4) 0.5701(4) 0.0452(7) Uani 0.2745(16) 1 d D . P C 2
N4B N 0.8123(8) 0.7337(3) 0.4615(4) 0.0394(6) Uani 0.2745(16) 1 d D . P C 2
N5B N 0.4627(11) 0.6883(3) 0.3168(5) 0.0368(6) Uani 0.2745(16) 1 d D . P C 2
N6B N 0.1873(7) 0.7583(3) 0.3115(4) 0.0357(5) Uani 0.2745(16) 1 d D . P C 2
N7B N 0.1766(7) 0.9050(3) 0.4593(4) 0.0416(7) Uani 0.2745(16) 1 d D . P C 2
N8B N 0.4315(9) 0.9434(3) 0.5706(4) 0.0491(7) Uani 0.2745(16) 1 d D . P C 2
C7B C 0.6313(7) 0.8354(3) 0.5156(4) 0.0334(7) Uani 0.2745(16) 1 d D . P C 2
C8B C 0.6494(8) 0.7681(3) 0.4514(4) 0.0305(5) Uani 0.2745(16) 1 d D . P C 2
C9B C 0.4880(7) 0.7473(3) 0.3845(4) 0.0270(6) Uani 0.2745(16) 1 d D . P C 2
C10B C 0.3165(7) 0.7886(2) 0.3789(3) 0.0266(5) Uani 0.2745(16) 1 d D . P C 2
C11B C 0.3133(7) 0.8549(2) 0.4462(3) 0.0302(5) Uani 0.2745(16) 1 d D . P C 2
C12B C 0.4662(8) 0.8809(3) 0.5159(4) 0.0338(6) Uani 0.2745(16) 1 d D . P C 2
O5C O 0.292(2) 0.9693(8) 0.5837(10) 0.0446(6) Uani 0.0474(16) 1 d D . P D 3
O6C O 0.614(3) 0.9722(9) 0.6646(10) 0.0454(7) Uani 0.0474(16) 1 d D . P D 3
O7C O 0.257(3) 0.7125(10) 0.2975(13) 0.0528(8) Uani 0.0474(16) 1 d D . P D 3
O8C O 0.027(3) 0.8050(16) 0.342(2) 0.0510(7) Uani 0.0474(16) 1 d D . P D 3
O9C O 0.938(3) 0.7881(13) 0.5435(16) 0.0462(6) Uani 0.0474(16) 1 d D . P D 3
O10C O 0.885(5) 0.6882(11) 0.4228(19) 0.0565(8) Uani 0.0474(16) 1 d D . P D 3
N3C N 0.489(2) 0.9465(8) 0.6065(9) 0.0368(6) Uani 0.0474(16) 1 d D . P D 3
N4C N 0.207(2) 0.9204(9) 0.5102(11) 0.0394(6) Uani 0.0474(16) 1 d D . P D 3
N5C N 0.183(2) 0.7799(10) 0.3525(13) 0.0452(7) Uani 0.0474(16) 1 d D . P D 3
N6C N 0.440(3) 0.7025(10) 0.3308(13) 0.0491(7) Uani 0.0474(16) 1 d D . P D 3
N7C N 0.819(3) 0.7426(10) 0.4655(15) 0.0416(7) Uani 0.0474(16) 1 d D . P D 3
N8C N 0.838(3) 0.8470(11) 0.5831(14) 0.0357(5) Uani 0.0474(16) 1 d D . P D 3
C7C C 0.513(2) 0.8848(8) 0.5457(11) 0.0270(6) Uani 0.0474(16) 1 d D . P D 3
C8C C 0.337(3) 0.8712(7) 0.4885(10) 0.0305(5) Uani 0.0474(16) 1 d D . P D 3
C9C C 0.324(3) 0.8074(8) 0.4162(10) 0.0334(7) Uani 0.0474(16) 1 d D . P D 3
C10C C 0.478(2) 0.7582(10) 0.4002(11) 0.0338(6) Uani 0.0474(16) 1 d D . P D 3
C11C C 0.650(2) 0.7747(11) 0.4597(13) 0.0302(5) Uani 0.0474(16) 1 d D . P D 3
C12C C 0.672(2) 0.8376(10) 0.5331(13) 0.0266(5) Uani 0.0474(16) 1 d D . P D 3
O5D O 0.027(3) 0.8573(10) 0.3789(11) 0.0510(7) Uani 0.0249(15) 1 d D . P E 4
O6D O 0.068(4) 0.7430(10) 0.2805(10) 0.0528(8) Uani 0.0249(15) 1 d D . P E 4
O7D O 0.720(3) 0.9120(13) 0.6237(15) 0.0454(7) Uani 0.0249(15) 1 d D . P E 4
O8D O 0.449(5) 0.9840(13) 0.618(2) 0.0446(6) Uani 0.0249(15) 1 d D . P E 4
O9D O 0.639(4) 0.6515(14) 0.351(2) 0.0565(8) Uani 0.0249(15) 1 d D . P E 4
O10D O 0.889(3) 0.698(2) 0.465(2) 0.0462(6) Uani 0.0249(15) 1 d D . P E 4
N3D N 0.132(3) 0.7900(9) 0.3435(9) 0.0452(7) Uani 0.0249(15) 1 d D . P E 4
N4D N 0.139(3) 0.8989(11) 0.4500(12) 0.0394(6) Uani 0.0249(15) 1 d D . P E 4
N5D N 0.525(3) 0.9280(11) 0.5850(15) 0.0368(6) Uani 0.0249(15) 1 d D . P E 4
N6D N 0.784(3) 0.8465(13) 0.5785(15) 0.0357(5) Uani 0.0249(15) 1 d D . P E 4
N7D N 0.731(3) 0.7061(14) 0.4290(18) 0.0416(7) Uani 0.0249(15) 1 d D . P E 4
N8D N 0.461(4) 0.6754(11) 0.3248(16) 0.0491(7) Uani 0.0249(15) 1 d D . P E 4
C7D C 0.300(2) 0.7946(11) 0.3945(12) 0.0334(7) Uani 0.0249(15) 1 d D . P E 4
C8D C 0.299(2) 0.8623(11) 0.4593(11) 0.0305(5) Uani 0.0249(15) 1 d D . P E 4
C9D C 0.477(3) 0.8712(12) 0.5170(12) 0.0270(6) Uani 0.0249(15) 1 d D . P E 4
C10D C 0.639(3) 0.8240(11) 0.5166(12) 0.0266(5) Uani 0.0249(15) 1 d D . P E 4
C11D C 0.605(3) 0.7601(10) 0.4459(14) 0.0302(5) Uani 0.0249(15) 1 d D . P E 4
C12D C 0.442(3) 0.7389(10) 0.3804(15) 0.0338(6) Uani 0.0249(15) 1 d D . P E 4


_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 N1A 1.224(3) . ?
O2A N1A 1.226(3) . ?
O3A N2A 1.225(3) . ?
O4A N2A 1.232(3) . ?
N1A C1A 1.470(3) . ?
N2A C3A 1.467(2) . ?
C1A C6A 1.378(3) . ?
C1A C2A 1.381(3) . ?
C2A C3A 1.379(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.390(3) . ?
C4A C5A 1.385(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.394(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
O1B N1B 1.223(4) . ?
O2B N1B 1.226(4) . ?
O3B N2B 1.224(4) . ?
O4B N2B 1.232(4) . ?
N1B C1B 1.470(4) . ?
N2B C3B 1.467(3) . ?
C1B C6B 1.377(4) . ?
C1B C2B 1.381(4) . ?
C2B C3B 1.379(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.390(4) . ?
C4B C5B 1.385(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.394(4) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
O5A N4A 1.359(3) . ?
O5A N3A 1.476(3) . ?
O6A N3A 1.202(3) . ?
O7A N6A 1.359(3) . ?
O7A N5A 1.471(4) . ?
O8A N5A 1.196(3) . ?
O9A N8A 1.362(3) . ?
O9A N7A 1.478(4) . ?
O10A N7A 1.202(3) . ?
N3A C7A 1.327(3) . ?
N4A C8A 1.312(3) . ?
N5A C9A 1.327(3) . ?
N6A C10A 1.312(3) . ?
N7A C11A 1.333(3) . ?
N8A C12A 1.309(3) . ?
C7A C12A 1.425(2) . ?
C7A C8A 1.426(2) . ?
C8A C9A 1.427(2) . ?
C9A C10A 1.421(2) . ?
C10A C11A 1.423(2) . ?
C11A C12A 1.421(2) . ?
O5B N4B 1.359(3) . ?
O5B N3B 1.474(4) . ?
O6B N3B 1.198(3) . ?
O7B N6B 1.361(3) . ?
O7B N5B 1.475(4) . ?
O8B N5B 1.200(3) . ?
O9B N8B 1.359(3) . ?
O9B N7B 1.475(4) . ?
O10B N7B 1.199(3) . ?
N3B C7B 1.328(3) . ?
N4B C8B 1.311(4) . ?
N5B C9B 1.328(3) . ?
N6B C10B 1.314(4) . ?
N7B C11B 1.329(3) . ?
N8B C12B 1.311(4) . ?
C7B C12B 1.424(2) . ?
C7B C8B 1.425(2) . ?
C8B C9B 1.423(2) . ?
C9B C10B 1.422(2) . ?
C10B C11B 1.422(2) . ?
C11B C12B 1.422(2) . ?
O5C N4C 1.360(3) . ?
O5C N3C 1.473(4) . ?
O6C N3C 1.199(4) . ?
O7C N6C 1.360(3) . ?
O7C N5C 1.474(4) . ?
O8C N5C 1.198(4) . ?
O9C N8C 1.360(3) . ?
O9C N7C 1.474(4) . ?
O10C N7C 1.199(4) . ?
N3C C7C 1.328(3) . ?
N4C C8C 1.311(4) . ?
N5C C9C 1.328(3) . ?
N6C C10C 1.311(4) . ?
N7C C11C 1.328(3) . ?
N8C C12C 1.311(4) . ?
C7C C8C 1.423(3) . ?
C7C C12C 1.423(3) . ?
C8C C9C 1.423(3) . ?
C9C C10C 1.423(3) . ?
C10C C11C 1.423(3) . ?
C11C C12C 1.423(3) . ?
O5D N4D 1.360(3) . ?
O5D N3D 1.474(4) . ?
O6D N3D 1.199(4) . ?
O7D N6D 1.360(3) . ?
O7D N5D 1.474(4) . ?
O8D N5D 1.199(4) . ?
O9D N8D 1.360(3) . ?
O9D N7D 1.474(4) . ?
O10D N7D 1.199(4) . ?
N3D C7D 1.328(3) . ?
N4D C8D 1.312(4) . ?
N5D C9D 1.328(3) . ?
N6D C10D 1.311(4) . ?
N7D C11D 1.328(3) . ?
N8D C12D 1.311(4) . ?
C7D C12D 1.423(3) . ?
C7D C8D 1.423(3) . ?
C8D C9D 1.423(3) . ?
C9D C10D 1.423(3) . ?
C10D C11D 1.423(3) . ?
C11D C12D 1.423(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
O1A N1A O2A 123.7(3) . . ?
O1A N1A C1A 117.9(2) . . ?
O2A N1A C1A 118.4(2) . . ?
O3A N2A O4A 123.6(3) . . ?
O3A N2A C3A 118.1(3) . . ?
O4A N2A C3A 118.4(3) . . ?
C6A C1A C2A 123.3(3) . . ?
C6A C1A N1A 119.9(2) . . ?
C2A C1A N1A 116.8(2) . . ?
C3A C2A C1A 116.5(2) . . ?
C3A C2A H2A 121.7 . . ?
C1A C2A H2A 121.7 . . ?
C2A C3A C4A 123.0(3) . . ?
C2A C3A N2A 117.5(3) . . ?
C4A C3A N2A 119.4(3) . . ?
C5A C4A C3A 118.2(3) . . ?
C5A C4A H4A 120.9 . . ?
C3A C4A H4A 120.9 . . ?
C4A C5A C6A 120.8(3) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
C1A C6A C5A 118.2(3) . . ?
C1A C6A H6A 120.9 . . ?
C5A C6A H6A 120.9 . . ?
O1B N1B O2B 123.9(11) . . ?
O1B N1B C1B 119.0(9) . . ?
O2B N1B C1B 117.1(10) . . ?
O3B N2B O4B 123.3(13) . . ?
O3B N2B C3B 118.2(11) . . ?
O4B N2B C3B 118.1(11) . . ?
C6B C1B C2B 123.3(9) . . ?
C6B C1B N1B 119.5(9) . . ?
C2B C1B N1B 117.2(9) . . ?
C3B C2B C1B 116.1(9) . . ?
C3B C2B H2B 121.9 . . ?
C1B C2B H2B 121.9 . . ?
C2B C3B C4B 123.6(9) . . ?
C2B C3B N2B 117.5(9) . . ?
C4B C3B N2B 118.9(9) . . ?
C5B C4B C3B 117.8(9) . . ?
C5B C4B H4B 121.1 . . ?
C3B C4B H4B 121.1 . . ?
C4B C5B C6B 120.7(10) . . ?
C4B C5B H5B 119.6 . . ?
C6B C5B H5B 119.6 . . ?
C1B C6B C5B 118.5(9) . . ?
C1B C6B H6B 120.8 . . ?
C5B C6B H6B 120.8 . . ?
N4A O5A N3A 109.6(2) . . ?
N6A O7A N5A 108.3(2) . . ?
N8A O9A N7A 109.5(2) . . ?
O6A N3A C7A 136.7(3) . . ?
O6A N3A O5A 117.9(3) . . ?
C7A N3A O5A 105.5(2) . . ?
C8A N4A O5A 105.5(2) . . ?
O8A N5A C9A 135.9(4) . . ?
O8A N5A O7A 117.0(3) . . ?
C9A N5A O7A 107.1(3) . . ?
C10A N6A O7A 105.7(3) . . ?
O10A N7A C11A 135.0(4) . . ?
O10A N7A O9A 119.9(3) . . ?
C11A N7A O9A 105.1(2) . . ?
C12A N8A O9A 105.6(2) . . ?
N3A C7A C12A 131.4(3) . . ?
N3A C7A C8A 106.5(2) . . ?
C12A C7A C8A 122.1(2) . . ?
N4A C8A C7A 113.0(2) . . ?
N4A C8A C9A 129.0(3) . . ?
C7A C8A C9A 117.9(3) . . ?
N5A C9A C10A 105.1(3) . . ?
N5A C9A C8A 133.0(3) . . ?
C10A C9A C8A 121.9(3) . . ?
N6A C10A C9A 113.8(3) . . ?
N6A C10A C11A 128.4(3) . . ?
C9A C10A C11A 117.9(2) . . ?
N7A C11A C12A 106.7(2) . . ?
N7A C11A C10A 130.7(3) . . ?
C12A C11A C10A 122.6(2) . . ?
N8A C12A C11A 113.2(2) . . ?
N8A C12A C7A 129.3(2) . . ?
C11A C12A C7A 117.6(2) . . ?
N4B O5B N3B 111.3(5) . . ?
N6B O7B N5B 109.4(5) . . ?
N8B O9B N7B 109.2(5) . . ?
O6B N3B C7B 140.9(8) . . ?
O6B N3B O5B 113.8(7) . . ?
C7B N3B O5B 105.3(5) . . ?
C8B N4B O5B 102.7(5) . . ?
O8B N5B C9B 136.5(8) . . ?
O8B N5B O7B 117.6(6) . . ?
C9B N5B O7B 105.8(5) . . ?
C10B N6B O7B 105.1(5) . . ?
O10B N7B C11B 135.7(7) . . ?
O10B N7B O9B 118.0(6) . . ?
C11B N7B O9B 106.3(5) . . ?
C12B N8B O9B 105.0(5) . . ?
N3B C7B C12B 130.7(7) . . ?
N3B C7B C8B 104.9(5) . . ?
C12B C7B C8B 124.3(6) . . ?
N4B C8B C9B 128.7(6) . . ?
N4B C8B C7B 115.8(5) . . ?
C9B C8B C7B 115.6(5) . . ?
N5B C9B C10B 106.1(5) . . ?
N5B C9B C8B 129.3(6) . . ?
C10B C9B C8B 124.6(5) . . ?
N6B C10B C9B 113.5(5) . . ?
N6B C10B C11B 131.1(5) . . ?
C9B C10B C11B 115.4(5) . . ?
N7B C11B C12B 105.3(5) . . ?
N7B C11B C10B 130.0(6) . . ?
C12B C11B C10B 124.7(5) . . ?
N8B C12B C11B 114.2(5) . . ?
N8B C12B C7B 130.3(6) . . ?
C11B C12B C7B 115.5(5) . . ?
N4C O5C N3C 110.1(10) . . ?
N6C O7C N5C 109.6(11) . . ?
N8C O9C N7C 110.1(11) . . ?
O6C N3C C7C 121.2(17) . . ?
O6C N3C O5C 133.1(16) . . ?
C7C N3C O5C 105.7(9) . . ?
C8C N4C O5C 104.3(11) . . ?
O8C N5C C9C 127.0(19) . . ?
O8C N5C O7C 127.1(17) . . ?
C9C N5C O7C 105.9(9) . . ?
C10C N6C O7C 104.9(12) . . ?
O10C N7C C11C 134.2(19) . . ?
O10C N7C O9C 118.7(17) . . ?
C11C N7C O9C 107.1(10) . . ?
C12C N8C O9C 102.7(12) . . ?
N3C C7C C8C 105.6(9) . . ?
N3C C7C C12C 131.7(19) . . ?
C8C C7C C12C 122.7(17) . . ?
N4C C8C C7C 114.4(11) . . ?
N4C C8C C9C 128.1(18) . . ?
C7C C8C C9C 117.5(17) . . ?
N5C C9C C8C 132.0(19) . . ?
N5C C9C C10C 105.7(9) . . ?
C8C C9C C10C 122.3(18) . . ?
N6C C10C C9C 113.9(11) . . ?
N6C C10C C11C 128.4(19) . . ?
C9C C10C C11C 117.6(18) . . ?
N7C C11C C12C 103.2(9) . . ?
N7C C11C C10C 134.3(19) . . ?
C12C C11C C10C 122.6(18) . . ?
N8C C12C C7C 125.8(19) . . ?
N8C C12C C11C 117.0(12) . . ?
C7C C12C C11C 117.3(18) . . ?
N4D O5D N3D 108.6(11) . . ?
N6D O7D N5D 111.3(11) . . ?
N8D O9D N7D 109.3(12) . . ?
O6D N3D C7D 130.3(18) . . ?
O6D N3D O5D 123.5(16) . . ?
C7D N3D O5D 106.2(9) . . ?
C8D N4D O5D 106.1(12) . . ?
O8D N5D C9D 135(2) . . ?
O8D N5D O7D 119.4(18) . . ?
C9D N5D O7D 105.6(10) . . ?
C10D N6D O7D 102.3(13) . . ?
O10D N7D C11D 131(2) . . ?
O10D N7D O9D 122.9(19) . . ?
C11D N7D O9D 106.1(10) . . ?
C12D N8D O9D 105.1(13) . . ?
N3D C7D C12D 123(2) . . ?
N3D C7D C8D 106.1(10) . . ?
C12D C7D C8D 131.4(18) . . ?
N4D C8D C7D 112.9(11) . . ?
N4D C8D C9D 137.7(19) . . ?
C7D C8D C9D 109.5(18) . . ?
N5D C9D C8D 126(2) . . ?
N5D C9D C10D 104.4(10) . . ?
C8D C9D C10D 129.7(19) . . ?
N6D C10D C11D 133(2) . . ?
N6D C10D C9D 116.4(12) . . ?
C11D C10D C9D 110.2(19) . . ?
N7D C11D C10D 124(2) . . ?
N7D C11D C12D 105.6(10) . . ?
C10D C11D C12D 130.5(19) . . ?
N8D C12D C7D 137(2) . . ?
N8D C12D C11D 113.9(12) . . ?
C7D C12D C11D 108.7(18) . . ?

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
O1A N1A C1A C6A -169.0(4) . . . . ?
O2A N1A C1A C6A 11.9(5) . . . . ?
O1A N1A C1A C2A 11.1(4) . . . . ?
O2A N1A C1A C2A -168.1(5) . . . . ?
C6A C1A C2A C3A -0.1(2) . . . . ?
N1A C1A C2A C3A 179.82(11) . . . . ?
C1A C2A C3A C4A 0.3(2) . . . . ?
C1A C2A C3A N2A 179.27(11) . . . . ?
O3A N2A C3A C2A 8.3(8) . . . . ?
O4A N2A C3A C2A -170.6(7) . . . . ?
O3A N2A C3A C4A -172.6(8) . . . . ?
O4A N2A C3A C4A 8.5(7) . . . . ?
C2A C3A C4A C5A -0.4(3) . . . . ?
N2A C3A C4A C5A -179.40(14) . . . . ?
C3A C4A C5A C6A 0.4(3) . . . . ?
C2A C1A C6A C5A 0.1(2) . . . . ?
N1A C1A C6A C5A -179.80(11) . . . . ?
C4A C5A C6A C1A -0.3(2) . . . . ?
O1B N1B C1B C6B -179.6(19) . . . . ?
O2B N1B C1B C6B 1.7(18) . . . . ?
O1B N1B C1B C2B 0.4(19) . . . . ?
O2B N1B C1B C2B -178.3(18) . . . . ?
C6B C1B C2B C3B 0.0(3) . . . . ?
N1B C1B C2B C3B 179.96(15) . . . . ?
C1B C2B C3B C4B 0.0(3) . . . . ?
C1B C2B C3B N2B 179.83(14) . . . . ?
O3B N2B C3B C2B 4(3) . . . . ?
O4B N2B C3B C2B -169(3) . . . . ?
O3B N2B C3B C4B -176(3) . . . . ?
O4B N2B C3B C4B 11(3) . . . . ?
C2B C3B C4B C5B -0.1(3) . . . . ?
N2B C3B C4B C5B -179.86(18) . . . . ?
C3B C4B C5B C6B 0.1(3) . . . . ?
C2B C1B C6B C5B 0.0(3) . . . . ?
N1B C1B C6B C5B -179.95(15) . . . . ?
C4B C5B C6B C1B -0.1(3) . . . . ?
N4A O5A N3A O6A 179.99(11) . . . . ?
N4A O5A N3A C7A 0.03(14) . . . . ?
N3A O5A N4A C8A 0.03(14) . . . . ?
N6A O7A N5A O8A 179.91(14) . . . . ?
N6A O7A N5A C9A -0.27(15) . . . . ?
N5A O7A N6A C10A 0.20(15) . . . . ?
N8A O9A N7A O10A -179.27(15) . . . . ?
N8A O9A N7A C11A 0.63(17) . . . . ?
N7A O9A N8A C12A -0.65(17) . . . . ?
O6A N3A C7A C12A 0.0(3) . . . . ?
O5A N3A C7A C12A 179.94(14) . . . . ?
O6A N3A C7A C8A 179.99(17) . . . . ?
O5A N3A C7A C8A -0.08(15) . . . . ?
O5A N4A C8A C7A -0.08(17) . . . . ?
O5A N4A C8A C9A 179.90(14) . . . . ?
N3A C7A C8A N4A 0.10(19) . . . . ?
C12A C7A C8A N4A -179.91(14) . . . . ?
N3A C7A C8A C9A -179.88(14) . . . . ?
C12A C7A C8A C9A 0.1(2) . . . . ?
O8A N5A C9A C10A 180.0(2) . . . . ?
O7A N5A C9A C10A 0.22(16) . . . . ?
O8A N5A C9A C8A -0.5(3) . . . . ?
O7A N5A C9A C8A 179.71(15) . . . . ?
N4A C8A C9A N5A 0.4(3) . . . . ?
C7A C8A C9A N5A -179.61(17) . . . . ?
N4A C8A C9A C10A 179.83(16) . . . . ?
C7A C8A C9A C10A -0.2(2) . . . . ?
O7A N6A C10A C9A -0.06(18) . . . . ?
O7A N6A C10A C11A -179.99(14) . . . . ?
N5A C9A C10A N6A -0.11(19) . . . . ?
C8A C9A C10A N6A -179.67(15) . . . . ?
N5A C9A C10A C11A 179.83(14) . . . . ?
C8A C9A C10A C11A 0.3(2) . . . . ?
O10A N7A C11A C12A 179.54(19) . . . . ?
O9A N7A C11A C12A -0.34(16) . . . . ?
O10A N7A C11A C10A -0.7(3) . . . . ?
O9A N7A C11A C10A 179.43(16) . . . . ?
N6A C10A C11A N7A -0.1(3) . . . . ?
C9A C10A C11A N7A 179.99(16) . . . . ?
N6A C10A C11A C12A 179.65(16) . . . . ?
C9A C10A C11A C12A -0.3(2) . . . . ?
O9A N8A C12A C11A 0.45(18) . . . . ?
O9A N8A C12A C7A -179.59(15) . . . . ?
N7A C11A C12A N8A -0.05(18) . . . . ?
C10A C11A C12A N8A -179.84(14) . . . . ?
N7A C11A C12A C7A 179.98(13) . . . . ?
C10A C11A C12A C7A 0.2(2) . . . . ?
N3A C7A C12A N8A -0.1(3) . . . . ?
C8A C7A C12A N8A 179.93(16) . . . . ?
N3A C7A C12A C11A 179.88(16) . . . . ?
C8A C7A C12A C11A -0.1(2) . . . . ?
N4B O5B N3B O6B -179.94(13) . . . . ?
N4B O5B N3B C7B 0.14(17) . . . . ?
N3B O5B N4B C8B -0.13(17) . . . . ?
N6B O7B N5B O8B 179.99(17) . . . . ?
N6B O7B N5B C9B -0.07(17) . . . . ?
N5B O7B N6B C10B 0.11(17) . . . . ?
N8B O9B N7B O10B -179.78(18) . . . . ?
N8B O9B N7B C11B 0.1(2) . . . . ?
N7B O9B N8B C12B -0.1(2) . . . . ?
O6B N3B C7B C12B 0.2(4) . . . . ?
O5B N3B C7B C12B -179.93(17) . . . . ?
O6B N3B C7B C8B -180.0(2) . . . . ?
O5B N3B C7B C8B -0.08(18) . . . . ?
O5B N4B C8B C9B 179.98(17) . . . . ?
O5B N4B C8B C7B 0.1(2) . . . . ?
N3B C7B C8B N4B 0.0(2) . . . . ?
C12B C7B C8B N4B 179.87(17) . . . . ?
N3B C7B C8B C9B -179.90(16) . . . . ?
C12B C7B C8B C9B 0.0(3) . . . . ?
O8B N5B C9B C10B 179.9(2) . . . . ?
O7B N5B C9B C10B 0.01(18) . . . . ?
O8B N5B C9B C8B -0.1(4) . . . . ?
O7B N5B C9B C8B 179.98(17) . . . . ?
N4B C8B C9B N5B 0.2(3) . . . . ?
C7B C8B C9B N5B -179.94(19) . . . . ?
N4B C8B C9B C10B -179.87(19) . . . . ?
C7B C8B C9B C10B 0.0(3) . . . . ?
O7B N6B C10B C9B -0.1(2) . . . . ?
O7B N6B C10B C11B 179.98(17) . . . . ?
N5B C9B C10B N6B 0.1(2) . . . . ?
C8B C9B C10B N6B -179.91(17) . . . . ?
N5B C9B C10B C11B 179.99(16) . . . . ?
C8B C9B C10B C11B 0.0(3) . . . . ?
O10B N7B C11B C12B 179.8(2) . . . . ?
O9B N7B C11B C12B -0.06(19) . . . . ?
O10B N7B C11B C10B -0.2(4) . . . . ?
O9B N7B C11B C10B 179.91(18) . . . . ?
N6B C10B C11B N7B -0.1(3) . . . . ?
C9B C10B C11B N7B 179.98(19) . . . . ?
N6B C10B C11B C12B 179.86(19) . . . . ?
C9B C10B C11B C12B -0.1(3) . . . . ?
O9B N8B C12B C11B 0.1(2) . . . . ?
O9B N8B C12B C7B -179.95(19) . . . . ?
N7B C11B C12B N8B 0.0(2) . . . . ?
C10B C11B C12B N8B -179.97(17) . . . . ?
N7B C11B C12B C7B -179.99(16) . . . . ?
C10B C11B C12B C7B 0.0(3) . . . . ?
N3B C7B C12B N8B -0.1(3) . . . . ?
C8B C7B C12B N8B -179.98(19) . . . . ?
N3B C7B C12B C11B 179.84(19) . . . . ?
C8B C7B C12B C11B 0.0(3) . . . . ?
N4C O5C N3C O6C 180.00(15) . . . . ?
N4C O5C N3C C7C -0.01(15) . . . . ?
N3C O5C N4C C8C 0.01(15) . . . . ?
N6C O7C N5C O8C 179.99(17) . . . . ?
N6C O7C N5C C9C 0.01(15) . . . . ?
N5C O7C N6C C10C -0.01(15) . . . . ?
N8C O9C N7C O10C -179.99(16) . . . . ?
N8C O9C N7C C11C -0.01(19) . . . . ?
N7C O9C N8C C12C 0.01(18) . . . . ?
O6C N3C C7C C8C 180.00(13) . . . . ?
O5C N3C C7C C8C 0.01(16) . . . . ?
O6C N3C C7C C12C 0.0(3) . . . . ?
O5C N3C C7C C12C 180.00(15) . . . . ?
O5C N4C C8C C7C 0.00(18) . . . . ?
O5C N4C C8C C9C -179.99(14) . . . . ?
N3C C7C C8C N4C 0.0(2) . . . . ?
C12C C7C C8C N4C 180.00(15) . . . . ?
N3C C7C C8C C9C 179.99(14) . . . . ?
C12C C7C C8C C9C 0.0(2) . . . . ?
O8C N5C C9C C8C 0.0(3) . . . . ?
O7C N5C C9C C8C -179.99(15) . . . . ?
O8C N5C C9C C10C -179.99(17) . . . . ?
O7C N5C C9C C10C -0.01(16) . . . . ?
N4C C8C C9C N5C 0.0(3) . . . . ?
C7C C8C C9C N5C 179.98(17) . . . . ?
N4C C8C C9C C10C 180.00(16) . . . . ?
C7C C8C C9C C10C 0.0(2) . . . . ?
O7C N6C C10C C9C 0.00(18) . . . . ?
O7C N6C C10C C11C 180.00(14) . . . . ?
N5C C9C C10C N6C 0.0(2) . . . . ?
C8C C9C C10C N6C 179.99(15) . . . . ?
N5C C9C C10C C11C -179.99(14) . . . . ?
C8C C9C C10C C11C 0.0(2) . . . . ?
O10C N7C C11C C12C 180.0(2) . . . . ?
O9C N7C C11C C12C 0.00(17) . . . . ?
O10C N7C C11C C10C 0.0(3) . . . . ?
O9C N7C C11C C10C 179.99(17) . . . . ?
N6C C10C C11C N7C 0.0(3) . . . . ?
C9C C10C C11C N7C -179.98(18) . . . . ?
N6C C10C C11C C12C -179.99(16) . . . . ?
C9C C10C C11C C12C 0.0(2) . . . . ?
O9C N8C C12C C7C -179.98(16) . . . . ?
O9C N8C C12C C11C -0.01(19) . . . . ?
N3C C7C C12C N8C 0.0(3) . . . . ?
C8C C7C C12C N8C 179.98(16) . . . . ?
N3C C7C C12C C11C -179.98(17) . . . . ?
C8C C7C C12C C11C 0.0(2) . . . . ?
N7C C11C C12C N8C 0.0(2) . . . . ?
C10C C11C C12C N8C -179.99(15) . . . . ?
N7C C11C C12C C7C 179.98(14) . . . . ?
C10C C11C C12C C7C 0.0(2) . . . . ?
N4D O5D N3D O6D -179.99(13) . . . . ?
N4D O5D N3D C7D 0.00(15) . . . . ?
N3D O5D N4D C8D 0.00(15) . . . . ?
N6D O7D N5D O8D 180.00(15) . . . . ?
N6D O7D N5D C9D 0.00(15) . . . . ?
N5D O7D N6D C10D -0.01(15) . . . . ?
N8D O9D N7D O10D 180.00(17) . . . . ?
N8D O9D N7D C11D 0.00(19) . . . . ?
N7D O9D N8D C12D 0.00(19) . . . . ?
O6D N3D C7D C12D 0.0(3) . . . . ?
O5D N3D C7D C12D 180.00(13) . . . . ?
O6D N3D C7D C8D 180.00(16) . . . . ?
O5D N3D C7D C8D 0.00(17) . . . . ?
O5D N4D C8D C7D 0.01(19) . . . . ?
O5D N4D C8D C9D -179.99(18) . . . . ?
N3D C7D C8D N4D 0.0(2) . . . . ?
C12D C7D C8D N4D 179.99(17) . . . . ?
N3D C7D C8D C9D 180.00(14) . . . . ?
C12D C7D C8D C9D 0.0(2) . . . . ?
O8D N5D C9D C8D 0.0(3) . . . . ?
O7D N5D C9D C8D 180.00(14) . . . . ?
O8D N5D C9D C10D -180.0(2) . . . . ?
O7D N5D C9D C10D 0.00(16) . . . . ?
N4D C8D C9D N5D 0.0(3) . . . . ?
C7D C8D C9D N5D 180.00(16) . . . . ?
N4D C8D C9D C10D 180.00(19) . . . . ?
C7D C8D C9D C10D 0.0(2) . . . . ?
O7D N6D C10D C11D 179.99(17) . . . . ?
O7D N6D C10D C9D 0.01(19) . . . . ?
N5D C9D C10D N6D 0.0(2) . . . . ?
C8D C9D C10D N6D 179.99(17) . . . . ?
N5D C9D C10D C11D -179.99(14) . . . . ?
C8D C9D C10D C11D 0.0(2) . . . . ?
O10D N7D C11D C10D 0.0(3) . . . . ?
O9D N7D C11D C10D 179.99(15) . . . . ?
O10D N7D C11D C12D 179.99(19) . . . . ?
O9D N7D C11D C12D 0.00(18) . . . . ?
N6D C10D C11D N7D 0.0(3) . . . . ?
C9D C10D C11D N7D 180.00(16) . . . . ?
N6D C10D C11D C12D -179.99(18) . . . . ?
C9D C10D C11D C12D 0.0(2) . . . . ?
O9D N8D C12D C7D 180.0(2) . . . . ?
O9D N8D C12D C11D 0.0(2) . . . . ?
N3D C7D C12D N8D 0.0(3) . . . . ?
C8D C7D C12D N8D 180.00(19) . . . . ?
N3D C7D C12D C11D 180.00(16) . . . . ?
C8D C7D C12D C11D 0.0(2) . . . . ?
N7D C11D C12D N8D 0.0(2) . . . . ?
C10D C11D C12D N8D -179.99(17) . . . . ?
N7D C11D C12D C7D 180.00(14) . . . . ?
C10D C11D C12D C7D 0.0(2) . . . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.071

