#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:34:41 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/85/7718576.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718576
loop_
_publ_author_name
'Sereda, Vera A.'
'Dubasova, Ekaterina V.'
'Ananyev, Ivan V.'
'Kosareva, Ekaterina K.'
'Fershtat, Leonid L.'
_publ_section_title
;
 Exploring the energetic potential of 2,5-disubstituted tetrazoles: a case
 of 2,5-bis(oxadiazolyl)tetrazoles.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8870
_journal_page_last               8880
_journal_paper_doi               10.1039/d5dt00685f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C10 H2 N18 O4'
_chemical_formula_sum            'C10 H2 N18 O4'
_chemical_formula_weight         438.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2025-03-19 deposited with the CCDC.	2025-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                105.340(2)
_cell_angle_beta                 96.598(2)
_cell_angle_gamma                99.266(2)
_cell_formula_units_Z            4
_cell_length_a                   8.9657(4)
_cell_length_b                   12.1892(5)
_cell_length_c                   16.1224(7)
_cell_measurement_reflns_used    521
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1653.87(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19245
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.768
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         7891
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5402
_reflns_number_total             7891
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d5dt00685f2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7718575--7718576.cif.'
_cod_original_cell_volume        1653.87(12)
_cod_database_code               7718576
_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.
;
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.74196(15) 0.37281(10) 0.61300(8) 0.0329(3) Uani 1 1 d . . . . .
O1 O 0.62127(14) 0.69500(11) 1.04534(8) 0.0331(3) Uani 1 1 d . . . . .
O2A O 1.04305(15) 0.84710(12) 0.36724(8) 0.0375(3) Uani 1 1 d . . . . .
O2 O 0.73188(14) 1.32204(10) 0.94709(8) 0.0313(3) Uani 1 1 d . . . . .
N1A N 0.72524(15) 0.61901(12) 0.78152(9) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.67726(16) 0.57188(12) 0.83613(9) 0.0252(3) Uani 1 1 d . . . . .
N2A N 0.70707(17) 0.42221(12) 0.69308(9) 0.0279(3) Uani 1 1 d . . . . .
N2 N 0.63889(17) 0.60662(13) 0.97742(9) 0.0300(4) Uani 1 1 d . . . . .
N3A N 0.80612(17) 0.45596(12) 0.57647(9) 0.0273(3) Uani 1 1 d . . . . .
N3 N 0.62366(16) 0.79716(13) 1.02212(9) 0.0280(3) Uani 1 1 d . . . . .
N4A N 0.86754(14) 0.65807(11) 0.61792(8) 0.0189(3) Uani 1 1 d . . . . .
N4 N 0.64819(14) 0.85645(12) 0.89850(8) 0.0190(3) Uani 1 1 d . . . . .
N5A N 0.91487(15) 0.75916(12) 0.68076(9) 0.0222(3) Uani 1 1 d . . . . .
N5 N 0.62323(16) 0.83532(13) 0.81175(9) 0.0238(3) Uani 1 1 d . . . . .
N6A N 0.97476(15) 0.83321(12) 0.64202(9) 0.0230(3) Uani 1 1 d . . . . .
N6 N 0.62557(16) 0.93641(12) 0.79808(9) 0.0233(3) Uani 1 1 d . . . . .
N7A N 0.89507(15) 0.66260(12) 0.53938(8) 0.0210(3) Uani 1 1 d . . . . .
N7 N 0.66509(15) 0.96856(12) 0.94274(9) 0.0219(3) Uani 1 1 d . . . . .
N8A N 1.12279(16) 0.92364(13) 0.50888(10) 0.0279(3) Uani 1 1 d . . . . .
N8 N 0.62905(16) 1.18687(13) 0.82411(9) 0.0269(3) Uani 1 1 d . . . . .
N9A N 0.96458(18) 0.77271(13) 0.40741(10) 0.0341(4) Uani 1 1 d . . . . .
N9 N 0.73456(17) 1.21540(13) 0.96455(9) 0.0282(4) Uani 1 1 d . . . . .
C1A C 0.74659(18) 0.53363(14) 0.70682(10) 0.0204(4) Uani 1 1 d . . . . .
C1 C 0.65466(18) 0.65092(15) 0.91249(11) 0.0225(4) Uani 1 1 d . . . . .
C2A C 0.80774(18) 0.55357(14) 0.63400(10) 0.0198(4) Uani 1 1 d . . . . .
C2 C 0.64479(17) 0.77030(15) 0.94117(10) 0.0205(4) Uani 1 1 d . . . . .
C3A C 0.96207(18) 0.77246(14) 0.55672(11) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.65167(18) 1.01582(15) 0.87825(10) 0.0200(4) Uani 1 1 d . . . . .
C4A C 1.01647(18) 0.82290(14) 0.49042(11) 0.0218(4) Uani 1 1 d . . . . .
C4 C 0.67187(18) 1.13993(15) 0.89009(11) 0.0218(4) Uani 1 1 d . . . . .
C5A C 1.13351(19) 0.93379(16) 0.43201(12) 0.0276(4) Uani 1 1 d . . . . .
H5AA H 1.1993 0.9967 0.4221 0.033 Uiso 1 1 calc R U . . .
C5 C 0.6688(2) 1.29627(16) 0.86354(11) 0.0292(4) Uani 1 1 d . . . . .
H5A H 0.6543 1.3540 0.8354 0.035 Uiso 1 1 calc R U . . .
O1C O 0.48958(13) 1.19383(10) 0.60972(7) 0.0268(3) Uani 1 1 d . . . . .
O1B O -0.02122(13) 1.02997(10) 0.89761(7) 0.0266(3) Uani 1 1 d . . . . .
N1C N 0.25378(15) 1.08116(12) 0.73364(9) 0.0230(3) Uani 1 1 d . . . . .
N1B N 0.26426(14) 1.00008(11) 0.76629(8) 0.0192(3) Uani 1 1 d . . . . .
N2C N 0.38260(16) 1.19730(12) 0.66349(9) 0.0241(3) Uani 1 1 d . . . . .
N2B N 0.07191(16) 1.07149(12) 0.84706(9) 0.0239(3) Uani 1 1 d . . . . .
N3C N 0.52937(16) 1.08617(12) 0.58691(9) 0.0237(3) Uani 1 1 d . . . . .
N3B N 0.00126(16) 0.92238(12) 0.90387(9) 0.0235(3) Uani 1 1 d . . . . .
N4C N 0.46174(15) 0.91028(11) 0.61747(8) 0.0184(3) Uani 1 1 d . . . . .
N4B N 0.16120(14) 0.79723(11) 0.84905(8) 0.0175(3) Uani 1 1 d . . . . .
N5C N 0.58876(15) 0.87021(12) 0.59755(9) 0.0226(3) Uani 1 1 d . . . . .
N5B N 0.30779(15) 0.79147(12) 0.84549(8) 0.0206(3) Uani 1 1 d . . . . .
N6C N 0.56127(16) 0.76174(12) 0.59676(9) 0.0232(3) Uani 1 1 d . . . . .
N6B N 0.31659(15) 0.68436(12) 0.84208(8) 0.0210(3) Uani 1 1 d . . . . .
N7C N 0.35244(15) 0.83139(11) 0.62956(8) 0.0189(3) Uani 1 1 d . . . . .
N7B N 0.07226(15) 0.69811(11) 0.84874(8) 0.0209(3) Uani 1 1 d . . . . .
C1C C 0.35858(18) 1.09519(14) 0.67714(10) 0.0190(3) Uani 1 1 d . . . . .
C1B C 0.15269(17) 0.99237(14) 0.82192(10) 0.0183(3) Uani 1 1 d . . . . .
C2C C 0.44972(18) 1.02636(14) 0.62779(10) 0.0191(4) Uani 1 1 d . . . . .
C2B C 0.10827(18) 0.90084(14) 0.85794(10) 0.0185(3) Uani 1 1 d . . . . .
C3C C 0.41813(17) 0.74015(10) 0.61676(10) 0.0184(3) Uani 1 1 d D . . . .
C3B C 0.17337(18) 0.62980(14) 0.84443(10) 0.0191(4) Uani 1 1 d . . . . .
N8B N 0.22733(18) 0.43099(13) 0.81761(9) 0.0295(4) Uani 1 1 d . . . . .
C4B C 0.13189(19) 0.50752(15) 0.83947(11) 0.0231(4) Uani 1 1 d . U . . .
C5B C 0.1401(2) 0.33480(16) 0.81623(12) 0.0316(4) Uani 1 1 d . . . . .
H5BA H 0.1725 0.2626 0.8017 0.038 Uiso 1 1 calc R U . . .
O2B O 0.00256(15) 0.34367(11) 0.83648(9) 0.0408(3) Uani 1 1 d . U . . .
N9B N -0.00229(18) 0.46276(13) 0.85182(11) 0.0402(4) Uani 1 1 d . U . . .
C4C C 0.34245(15) 0.63074(9) 0.62785(12) 0.0177(4) Uani 0.900(3) 1 d D . P A 1
C5C C 0.30573(17) 0.46457(10) 0.63957(13) 0.0236(5) Uani 0.900(3) 1 d D . P A 1
H5CA H 0.3185 0.3896 0.6422 0.028 Uiso 0.900(3) 1 calc R U P A 1
O2C O 0.17521(14) 0.50262(10) 0.65057(8) 0.0238(4) Uani 0.900(3) 1 d D . P A 1
N8C N 0.41254(14) 0.53823(11) 0.62515(11) 0.0239(4) Uani 0.900(3) 1 d D . P A 1
N9C N 0.20065(15) 0.61519(10) 0.64186(11) 0.0207(4) Uani 0.900(3) 1 d D . P A 1
O2C' O 0.3626(13) 0.4460(5) 0.6121(8) 0.0238(4) Uani 0.100(3) 1 d D . P A 2
N9C' N 0.4563(11) 0.5435(8) 0.6018(10) 0.0207(4) Uani 0.100(3) 1 d D . P A 2
C5C' C 0.2367(13) 0.4814(9) 0.6375(12) 0.0236(5) Uani 0.100(3) 1 d D . P A 2
H5CB H 0.1573 0.4328 0.6530 0.028 Uiso 0.100(3) 1 calc R U P A 2
N8C' N 0.2330(13) 0.5874(8) 0.6392(11) 0.0239(4) Uani 0.100(3) 1 d D . P A 2
C4C' C 0.3640(13) 0.6173(3) 0.6072(9) 0.0177(4) Uani 0.100(3) 1 d D . P A 2
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A O1A N3A 111.53(12) . . ?
N2 O1 N3 111.47(12) . . ?
C5A O2A N9A 106.10(13) . . ?
C5 O2 N9 106.11(13) . . ?
N1 N1A C1A 110.34(14) . . ?
N1A N1 C1 113.79(14) . . ?
C1A N2A O1A 105.79(13) . . ?
C1 N2 O1 106.03(14) . . ?
C2A N3A O1A 103.93(13) . . ?
C2 N3 O1 104.62(13) . . ?
N7A N4A N5A 114.21(13) . . ?
N7A N4A C2A 122.10(13) . . ?
N5A N4A C2A 123.41(13) . . ?
N7 N4 N5 114.08(13) . . ?
N7 N4 C2 121.46(13) . . ?
N5 N4 C2 124.25(13) . . ?
N6A N5A N4A 105.50(13) . . ?
N6 N5 N4 105.61(13) . . ?
N5A N6A C3A 106.07(13) . . ?
N5 N6 C3 106.36(13) . . ?
C3A N7A N4A 100.96(13) . . ?
C3 N7 N4 100.94(13) . . ?
C5A N8A C4A 101.84(14) . . ?
C5 N8 C4 101.37(15) . . ?
C4A N9A O2A 103.03(14) . . ?
C4 N9 O2 102.87(13) . . ?
N2A C1A C2A 108.17(14) . . ?
N2A C1A N1A 124.89(15) . . ?
C2A C1A N1A 126.89(15) . . ?
N2 C1 N1 114.20(15) . . ?
N2 C1 C2 108.17(15) . . ?
N1 C1 C2 137.63(15) . . ?
N3A C2A N4A 119.29(14) . . ?
N3A C2A C1A 110.58(15) . . ?
N4A C2A C1A 130.13(15) . . ?
N3 C2 N4 117.90(15) . . ?
N3 C2 C1 109.71(15) . . ?
N4 C2 C1 132.34(15) . . ?
N7A C3A N6A 113.25(14) . . ?
N7A C3A C4A 122.88(15) . . ?
N6A C3A C4A 123.87(15) . . ?
N7 C3 N6 113.01(15) . . ?
N7 C3 C4 124.16(15) . . ?
N6 C3 C4 122.72(15) . . ?
N9A C4A N8A 115.19(15) . . ?
N9A C4A C3A 121.01(15) . . ?
N8A C4A C3A 123.80(15) . . ?
N9 C4 N8 115.09(15) . . ?
N9 C4 C3 121.71(15) . . ?
N8 C4 C3 123.19(15) . . ?
N8A C5A O2A 113.85(15) . . ?
N8A C5A H5AA 123.1 . . ?
O2A C5A H5AA 123.1 . . ?
N8 C5 O2 114.55(16) . . ?
N8 C5 H5A 122.7 . . ?
O2 C5 H5A 122.7 . . ?
N2C O1C N3C 111.57(11) . . ?
N2B O1B N3B 111.91(11) . . ?
N1B N1C C1C 114.36(13) . . ?
N1C N1B C1B 110.10(13) . . ?
C1C N2C O1C 105.70(13) . . ?
C1B N2B O1B 105.35(13) . . ?
C2C N3C O1C 104.64(13) . . ?
C2B N3B O1B 103.86(13) . . ?
N7C N4C N5C 113.99(13) . . ?
N7C N4C C2C 123.39(13) . . ?
N5C N4C C2C 122.58(13) . . ?
N7B N4B N5B 114.52(12) . . ?
N7B N4B C2B 123.07(13) . . ?
N5B N4B C2B 122.28(13) . . ?
N6C N5C N4C 105.56(12) . . ?
N6B N5B N4B 105.41(12) . . ?
N5C N6C C3C 106.25(12) . . ?
N5B N6B C3B 106.31(13) . . ?
C3C N7C N4C 101.06(12) . . ?
C3B N7B N4B 100.58(13) . . ?
N2C C1C N1C 115.05(14) . . ?
N2C C1C C2C 107.97(14) . . ?
N1C C1C C2C 136.98(15) . . ?
N2B C1B C2B 108.41(14) . . ?
N2B C1B N1B 124.11(15) . . ?
C2B C1B N1B 127.48(14) . . ?
N3C C2C N4C 119.30(14) . . ?
N3C C2C C1C 110.09(14) . . ?
N4C C2C C1C 130.61(14) . . ?
N3B C2B N4B 120.05(14) . . ?
N3B C2B C1B 110.47(14) . . ?
N4B C2B C1B 129.47(14) . . ?
N7C C3C N6C 113.14(11) . . ?
N7C C3C C4C' 134.0(5) . . ?
N6C C3C C4C' 112.2(5) . . ?
N7C C3C C4C 121.34(13) . . ?
N6C C3C C4C 125.45(13) . . ?
N7B C3B N6B 113.18(14) . . ?
N7B C3B C4B 122.64(15) . . ?
N6B C3B C4B 124.14(15) . . ?
C5B N8B C4B 100.79(15) . . ?
N9B C4B N8B 115.50(16) . . ?
N9B C4B C3B 121.51(15) . . ?
N8B C4B C3B 122.91(15) . . ?
N8B C5B O2B 115.55(16) . . ?
N8B C5B H5BA 122.2 . . ?
O2B C5B H5BA 122.2 . . ?
C5B O2B N9B 104.97(13) . . ?
C4B N9B O2B 103.17(14) . . ?
N9C C4C N8C 115.21(7) . . ?
N9C C4C C3C 121.33(11) . . ?
N8C C4C C3C 123.45(11) . . ?
N8C C5C O2C 114.35(6) . . ?
N8C C5C H5CA 122.8 . . ?
O2C C5C H5CA 122.8 . . ?
C5C O2C N9C 105.94(6) . . ?
C5C N8C C4C 101.59(6) . . ?
C4C N9C O2C 102.90(6) . . ?
C5C' O2C' N9C' 105.99(8) . . ?
C4C' N9C' O2C' 102.10(17) . . ?
N8C' C5C' O2C' 113.99(9) . . ?
N8C' C5C' H5CB 123.0 . . ?
O2C' C5C' H5CB 123.0 . . ?
C5C' N8C' C4C' 101.22(9) . . ?
N9C' C4C' N8C' 114.92(12) . . ?
N9C' C4C' C3C 122.5(8) . . ?
N8C' C4C' C3C 117.4(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1A N2A 1.3673(17) . ?
O1A N3A 1.3824(17) . ?
O1 N2 1.3619(18) . ?
O1 N3 1.3896(18) . ?
O2A C5A 1.346(2) . ?
O2A N9A 1.3953(18) . ?
O2 C5 1.333(2) . ?
O2 N9 1.4042(18) . ?
N1A N1 1.2512(18) . ?
N1A C1A 1.423(2) . ?
N1 C1 1.406(2) . ?
N2A C1A 1.299(2) . ?
N2 C1 1.310(2) . ?
N3A C2A 1.298(2) . ?
N3 C2 1.303(2) . ?
N4A N7A 1.3311(17) . ?
N4A N5A 1.3405(18) . ?
N4A C2A 1.401(2) . ?
N4 N7 1.3387(18) . ?
N4 N5 1.3384(18) . ?
N4 C2 1.398(2) . ?
N5A N6A 1.3085(18) . ?
N5 N6 1.3053(19) . ?
N6A C3A 1.360(2) . ?
N6 C3 1.363(2) . ?
N7A C3A 1.318(2) . ?
N7 C3 1.318(2) . ?
N8A C5A 1.290(2) . ?
N8A C4A 1.367(2) . ?
N8 C5 1.287(2) . ?
N8 C4 1.380(2) . ?
N9A C4A 1.309(2) . ?
N9 C4 1.303(2) . ?
C1A C2A 1.412(2) . ?
C1 C2 1.426(2) . ?
C3A C4A 1.459(2) . ?
C3 C4 1.452(2) . ?
C5A H5AA 0.9500 . ?
C5 H5A 0.9500 . ?
O1C N2C 1.3631(17) . ?
O1C N3C 1.3820(17) . ?
O1B N2B 1.3624(17) . ?
O1B N3B 1.3860(17) . ?
N1C N1B 1.2476(18) . ?
N1C C1C 1.403(2) . ?
N1B C1B 1.4264(19) . ?
N2C C1C 1.309(2) . ?
N2B C1B 1.305(2) . ?
N3C C2C 1.292(2) . ?
N3B C2B 1.296(2) . ?
N4C N7C 1.3275(17) . ?
N4C N5C 1.3487(18) . ?
N4C C2C 1.404(2) . ?
N4B N7B 1.3346(17) . ?
N4B N5B 1.3344(17) . ?
N4B C2B 1.398(2) . ?
N5C N6C 1.3017(18) . ?
N5B N6B 1.3077(18) . ?
N6C C3C 1.3607(19) . ?
N6B C3B 1.357(2) . ?
N7C C3C 1.3205(19) . ?
N7B C3B 1.322(2) . ?
C1C C2C 1.422(2) . ?
C1B C2B 1.412(2) . ?
C3C C4C' 1.4589(10) . ?
C3C C4C 1.4607(9) . ?
C3B C4B 1.455(2) . ?
N8B C5B 1.294(2) . ?
N8B C4B 1.371(2) . ?
C4B N9B 1.298(2) . ?
C5B O2B 1.325(2) . ?
C5B H5BA 0.9500 . ?
O2B N9B 1.4154(19) . ?
C4C N9C 1.3093(9) . ?
C4C N8C 1.3700(8) . ?
C5C N8C 1.2892(9) . ?
C5C O2C 1.3397(8) . ?
C5C H5CA 0.9500 . ?
O2C N9C 1.4010(9) . ?
O2C' C5C' 1.3413(9) . ?
O2C' N9C' 1.4003(10) . ?
N9C' C4C' 1.3102(10) . ?
C5C' N8C' 1.2918(10) . ?
C5C' H5CB 0.9500 . ?
N8C' C4C' 1.3707(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A N1A N1 C1 179.40(13) . . . . ?
N3A O1A N2A C1A 0.54(18) . . . . ?
N3 O1 N2 C1 0.94(17) . . . . ?
N2A O1A N3A C2A -0.60(17) . . . . ?
N2 O1 N3 C2 -0.87(17) . . . . ?
N7A N4A N5A N6A 0.48(17) . . . . ?
C2A N4A N5A N6A 174.56(14) . . . . ?
N7 N4 N5 N6 0.80(16) . . . . ?
C2 N4 N5 N6 175.63(13) . . . . ?
N4A N5A N6A C3A -0.59(16) . . . . ?
N4 N5 N6 C3 -0.22(16) . . . . ?
N5A N4A N7A C3A -0.13(16) . . . . ?
C2A N4A N7A C3A -174.30(14) . . . . ?
N5 N4 N7 C3 -1.00(16) . . . . ?
C2 N4 N7 C3 -175.99(13) . . . . ?
C5A O2A N9A C4A 0.03(18) . . . . ?
C5 O2 N9 C4 -0.58(16) . . . . ?
O1A N2A C1A C2A -0.26(18) . . . . ?
O1A N2A C1A N1A 177.58(14) . . . . ?
N1 N1A C1A N2A 6.6(2) . . . . ?
N1 N1A C1A C2A -175.94(15) . . . . ?
O1 N2 C1 N1 178.88(13) . . . . ?
O1 N2 C1 C2 -0.62(18) . . . . ?
N1A N1 C1 N2 -165.14(14) . . . . ?
N1A N1 C1 C2 14.2(3) . . . . ?
O1A N3A C2A N4A 179.60(13) . . . . ?
O1A N3A C2A C1A 0.43(18) . . . . ?
N7A N4A C2A N3A 13.5(2) . . . . ?
N5A N4A C2A N3A -160.14(15) . . . . ?
N7A N4A C2A C1A -167.52(15) . . . . ?
N5A N4A C2A C1A 18.9(3) . . . . ?
N2A C1A C2A N3A -0.1(2) . . . . ?
N1A C1A C2A N3A -177.90(15) . . . . ?
N2A C1A C2A N4A -179.18(16) . . . . ?
N1A C1A C2A N4A 3.0(3) . . . . ?
O1 N3 C2 N4 178.29(13) . . . . ?
O1 N3 C2 C1 0.46(17) . . . . ?
N7 N4 C2 N3 15.2(2) . . . . ?
N5 N4 C2 N3 -159.23(14) . . . . ?
N7 N4 C2 C1 -167.53(16) . . . . ?
N5 N4 C2 C1 18.0(3) . . . . ?
N2 C1 C2 N3 0.10(19) . . . . ?
N1 C1 C2 N3 -179.23(19) . . . . ?
N2 C1 C2 N4 -177.31(16) . . . . ?
N1 C1 C2 N4 3.4(3) . . . . ?
N4A N7A C3A N6A -0.27(17) . . . . ?
N4A N7A C3A C4A 179.83(14) . . . . ?
N5A N6A C3A N7A 0.57(18) . . . . ?
N5A N6A C3A C4A -179.53(14) . . . . ?
N4 N7 C3 N6 0.84(16) . . . . ?
N4 N7 C3 C4 -175.47(14) . . . . ?
N5 N6 C3 N7 -0.42(18) . . . . ?
N5 N6 C3 C4 175.95(14) . . . . ?
O2A N9A C4A N8A -0.3(2) . . . . ?
O2A N9A C4A C3A 179.71(14) . . . . ?
C5A N8A C4A N9A 0.4(2) . . . . ?
C5A N8A C4A C3A -179.59(15) . . . . ?
N7A C3A C4A N9A 19.7(2) . . . . ?
N6A C3A C4A N9A -160.22(16) . . . . ?
N7A C3A C4A N8A -160.36(16) . . . . ?
N6A C3A C4A N8A 19.7(2) . . . . ?
O2 N9 C4 N8 0.68(18) . . . . ?
O2 N9 C4 C3 179.76(14) . . . . ?
C5 N8 C4 N9 -0.5(2) . . . . ?
C5 N8 C4 C3 -179.56(15) . . . . ?
N7 C3 C4 N9 13.9(3) . . . . ?
N6 C3 C4 N9 -162.04(15) . . . . ?
N7 C3 C4 N8 -167.07(15) . . . . ?
N6 C3 C4 N8 17.0(2) . . . . ?
C4A N8A C5A O2A -0.36(19) . . . . ?
N9A O2A C5A N8A 0.22(19) . . . . ?
C4 N8 C5 O2 0.06(19) . . . . ?
N9 O2 C5 N8 0.33(19) . . . . ?
C1C N1C N1B C1B -179.55(13) . . . . ?
N3C O1C N2C C1C 2.11(17) . . . . ?
N3B O1B N2B C1B -0.30(17) . . . . ?
N2C O1C N3C C2C -1.23(17) . . . . ?
N2B O1B N3B C2B 0.60(16) . . . . ?
N7C N4C N5C N6C -0.08(17) . . . . ?
C2C N4C N5C N6C 177.50(13) . . . . ?
N7B N4B N5B N6B 0.43(17) . . . . ?
C2B N4B N5B N6B 176.59(13) . . . . ?
N4C N5C N6C C3C -0.29(16) . . . . ?
N4B N5B N6B C3B -0.45(15) . . . . ?
N5C N4C N7C C3C 0.42(16) . . . . ?
C2C N4C N7C C3C -177.14(14) . . . . ?
N5B N4B N7B C3B -0.21(16) . . . . ?
C2B N4B N7B C3B -176.32(14) . . . . ?
O1C N2C C1C N1C 178.30(13) . . . . ?
O1C N2C C1C C2C -2.05(17) . . . . ?
N1B N1C C1C N2C -160.02(14) . . . . ?
N1B N1C C1C C2C 20.5(3) . . . . ?
O1B N2B C1B C2B -0.11(17) . . . . ?
O1B N2B C1B N1B 179.04(14) . . . . ?
N1C N1B C1B N2B -11.6(2) . . . . ?
N1C N1B C1B C2B 167.38(15) . . . . ?
O1C N3C C2C N4C 179.02(13) . . . . ?
O1C N3C C2C C1C -0.08(18) . . . . ?
N7C N4C C2C N3C -155.50(15) . . . . ?
N5C N4C C2C N3C 27.1(2) . . . . ?
N7C N4C C2C C1C 23.4(3) . . . . ?
N5C N4C C2C C1C -153.96(16) . . . . ?
N2C C1C C2C N3C 1.40(19) . . . . ?
N1C C1C C2C N3C -179.06(18) . . . . ?
N2C C1C C2C N4C -177.58(16) . . . . ?
N1C C1C C2C N4C 2.0(3) . . . . ?
O1B N3B C2B N4B -179.74(13) . . . . ?
O1B N3B C2B C1B -0.65(17) . . . . ?
N7B N4B C2B N3B 31.6(2) . . . . ?
N5B N4B C2B N3B -144.20(15) . . . . ?
N7B N4B C2B C1B -147.27(16) . . . . ?
N5B N4B C2B C1B 36.9(2) . . . . ?
N2B C1B C2B N3B 0.51(19) . . . . ?
N1B C1B C2B N3B -178.61(15) . . . . ?
N2B C1B C2B N4B 179.49(15) . . . . ?
N1B C1B C2B N4B 0.4(3) . . . . ?
N4C N7C C3C N6C -0.61(17) . . . . ?
N4C N7C C3C C4C' -170.2(8) . . . . ?
N4C N7C C3C C4C 176.72(14) . . . . ?
N5C N6C C3C N7C 0.60(18) . . . . ?
N5C N6C C3C C4C' 172.6(6) . . . . ?
N5C N6C C3C C4C -176.60(15) . . . . ?
N4B N7B C3B N6B -0.10(17) . . . . ?
N4B N7B C3B C4B -177.95(14) . . . . ?
N5B N6B C3B N7B 0.36(18) . . . . ?
N5B N6B C3B C4B 178.18(14) . . . . ?
C5B N8B C4B N9B 0.9(2) . . . . ?
C5B N8B C4B C3B -176.08(16) . . . . ?
N7B C3B C4B N9B -10.2(3) . . . . ?
N6B C3B C4B N9B 172.14(16) . . . . ?
N7B C3B C4B N8B 166.54(15) . . . . ?
N6B C3B C4B N8B -11.1(2) . . . . ?
C4B N8B C5B O2B -1.3(2) . . . . ?
N8B C5B O2B N9B 1.2(2) . . . . ?
N8B C4B N9B O2B -0.2(2) . . . . ?
C3B C4B N9B O2B 176.82(14) . . . . ?
C5B O2B N9B C4B -0.57(19) . . . . ?
N7C C3C C4C N9C 7.3(3) . . . . ?
N6C C3C C4C N9C -175.76(16) . . . . ?
N7C C3C C4C N8C -172.27(16) . . . . ?
N6C C3C C4C N8C 4.7(3) . . . . ?
N8C C5C O2C N9C 0.2(2) . . . . ?
O2C C5C N8C C4C 0.3(2) . . . . ?
N9C C4C N8C C5C -0.8(2) . . . . ?
C3C C4C N8C C5C 178.73(17) . . . . ?
N8C C4C N9C O2C 0.9(2) . . . . ?
C3C C4C N9C O2C -178.61(15) . . . . ?
C5C O2C N9C C4C -0.68(18) . . . . ?
C5C' O2C' N9C' C4C' -10.7(14) . . . . ?
N9C' O2C' C5C' N8C' 4.5(17) . . . . ?
O2C' C5C' N8C' C4C' 3.6(15) . . . . ?
O2C' N9C' C4C' N8C' 14.1(12) . . . . ?
O2C' N9C' C4C' C3C 168.0(12) . . . . ?
C5C' N8C' C4C' N9C' -11.5(12) . . . . ?
C5C' N8C' C4C' C3C -166.9(13) . . . . ?
N7C C3C C4C' N9C' -174.3(8) . . . . ?
N6C C3C C4C' N9C' 16.0(13) . . . . ?
N7C C3C C4C' N8C' -20.9(14) . . . . ?
N6C C3C C4C' N8C' 169.4(8) . . . . ?
