#------------------------------------------------------------------------------
#$Date: 2022-06-30 10:49:59 +0300 (Thu, 30 Jun 2022) $
#$Revision: 276430 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/55/8105575.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_8105575
loop_
_publ_author_name
'Fanfan, Shen'
'Shaomin, Xue'
'Jianlong, Wang'
_publ_section_title
;
 The crystal structure of 2,3-dimethyl-1,4-dinitrobenzene -- a Z′ =
 4 structure, C8H8N2O4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              161
_journal_page_last               163
_journal_paper_doi               10.1515/ncrs-2018-0247
_journal_volume                  234
_journal_year                    2018
_chemical_formula_moiety         'C8 H8 N2 O4'
_chemical_formula_sum            'C8 H8 N2 O4'
_chemical_formula_weight         196.16
_chemical_name_systematic
;
1,2-dimethyl-3,6-dinitrobenzene
;
_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
_atom_sites_solution_primary     SHELXT
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.544(2)
_cell_angle_beta                 98.150(2)
_cell_angle_gamma                96.151(2)
_cell_formula_units_Z            8
_cell_length_a                   9.1093(5)
_cell_length_b                   13.2430(8)
_cell_length_c                   15.4334(10)
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.89
_cell_volume                     1745.22(18)
_computing_cell_refinement       'Bruker SMART[7]'
_computing_data_collection       'Bruker SMART[7]'
_computing_data_reduction        'Bruker SAINT[8]'
_computing_molecular_graphics    'Bruker SHELXTL[9]'
_computing_publication_material  'Bruker SHELXTL[9]'
_computing_structure_refinement  'Bruker SHELXTL[9]'
_computing_structure_solution    'Bruker SHELXTL[9]'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector[6]'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14259
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         2.906
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS (Bruker, 2014) 
(Sheldrick, G. M. SADABS, version 2014/4. Bruker AXC Inc., Madison, WI, 2014)
;
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details ' '
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         6195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0391P)²+0.4111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3792
_reflns_number_total             6195
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0247_suppl.cif
_cod_data_source_block           exp_1115
_cod_database_code               8105575
_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   0.981
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
C1A C 0.2726(3) 0.38606(18) 0.40512(17) 0.0227(6) Uani 1 1 d . . . . .
C2A C 0.3792(3) 0.33848(18) 0.44621(17) 0.0238(6) Uani 1 1 d . . . . .
C3A C 0.4213(3) 0.37687(19) 0.54265(17) 0.0243(6) Uani 1 1 d . . . . .
C4A C 0.3519(3) 0.45921(19) 0.58844(18) 0.0264(6) Uani 1 1 d . . . . .
C5A C 0.2470(3) 0.5067(2) 0.54595(18) 0.0289(6) Uani 1 1 d . . . . .
H5A H 0.2041 0.5636 0.5809 0.035 Uiso 1 1 calc R U . . .
C6A C 0.2068(3) 0.46924(19) 0.45206(18) 0.0275(6) Uani 1 1 d . . . . .
H6A H 0.1357 0.4996 0.4202 0.033 Uiso 1 1 calc R U . . .
C7A C 0.4512(3) 0.2501(2) 0.39086(19) 0.0343(7) Uani 1 1 d . . . . .
H7A1 H 0.4182 0.2392 0.3252 0.051 Uiso 1 1 calc R U . . .
H7A2 H 0.4215 0.1840 0.4050 0.051 Uiso 1 1 calc R U . . .
H7A3 H 0.5607 0.2696 0.4065 0.051 Uiso 1 1 calc R U . . .
C8A C 0.5412(3) 0.3312(2) 0.5908(2) 0.0347(7) Uani 1 1 d . . . . .
H8A1 H 0.5797 0.3800 0.6528 0.052 Uiso 1 1 calc R U . . .
H8A2 H 0.6233 0.3219 0.5560 0.052 Uiso 1 1 calc R U . . .
H8A3 H 0.4982 0.2619 0.5949 0.052 Uiso 1 1 calc R U . . .
C1B C 0.0856(3) 0.58481(19) -0.09746(17) 0.0241(6) Uani 1 1 d . . . . .
C2B C 0.1807(3) 0.54845(19) -0.03846(17) 0.0236(6) Uani 1 1 d . . . . .
C3B C 0.2066(3) 0.60570(19) 0.05642(17) 0.0237(6) Uani 1 1 d . . . . .
C4B C 0.1324(3) 0.69329(19) 0.08205(17) 0.0248(6) Uani 1 1 d . . . . .
C5B C 0.0374(3) 0.72635(19) 0.02172(18) 0.0293(6) Uani 1 1 d . . . . .
H5B H -0.0118 0.7858 0.0436 0.035 Uiso 1 1 calc R U . . .
C6B C 0.0145(3) 0.67240(19) -0.07052(18) 0.0302(6) Uani 1 1 d . . . . .
H6B H -0.0480 0.6946 -0.1141 0.036 Uiso 1 1 calc R U . . .
C7B C 0.2591(3) 0.4542(2) -0.0726(2) 0.0362(7) Uani 1 1 d . . . . .
H7B1 H 0.2113 0.3928 -0.0579 0.054 Uiso 1 1 calc R U . . .
H7B2 H 0.3649 0.4716 -0.0429 0.054 Uiso 1 1 calc R U . . .
H7B3 H 0.2519 0.4368 -0.1394 0.054 Uiso 1 1 calc R U . . .
C8B C 0.3062(3) 0.5684(2) 0.12355(19) 0.0376(7) Uani 1 1 d . . . . .
H8B1 H 0.2968 0.4905 0.1017 0.056 Uiso 1 1 calc R U . . .
H8B2 H 0.2759 0.5904 0.1838 0.056 Uiso 1 1 calc R U . . .
H8B3 H 0.4107 0.5999 0.1290 0.056 Uiso 1 1 calc R U . . .
C1C C 0.7727(3) 0.95188(18) 0.49828(17) 0.0230(6) Uani 1 1 d . . . . .
C2C C 0.8336(3) 0.86820(18) 0.44575(17) 0.0229(6) Uani 1 1 d . . . . .
C3C C 0.9421(3) 0.82443(18) 0.49233(17) 0.0225(6) Uani 1 1 d . . . . .
C4C C 0.9785(3) 0.86907(18) 0.58772(18) 0.0231(6) Uani 1 1 d . . . . .
C5C C 0.9177(3) 0.95348(19) 0.63803(18) 0.0255(6) Uani 1 1 d . . . . .
H5C H 0.9479 0.9812 0.7029 0.031 Uiso 1 1 calc R U . . .
C6C C 0.8130(3) 0.99616(19) 0.59243(18) 0.0263(6) Uani 1 1 d . . . . .
H6C H 0.7695 1.0544 0.6246 0.032 Uiso 1 1 calc R U . . .
C7C C 0.7904(3) 0.8283(2) 0.34223(18) 0.0373(7) Uani 1 1 d . . . . .
H7C1 H 0.7205 0.7611 0.3238 0.056 Uiso 1 1 calc R U . . .
H7C2 H 0.8806 0.8165 0.3152 0.056 Uiso 1 1 calc R U . . .
H7C3 H 0.7420 0.8814 0.3205 0.056 Uiso 1 1 calc R U . . .
C8C C 1.0153(3) 0.7368(2) 0.4373(2) 0.0383(7) Uani 1 1 d . . . . .
H8C1 H 0.9462 0.6692 0.4181 0.057 Uiso 1 1 calc R U . . .
H8C2 H 1.1075 0.7302 0.4752 0.057 Uiso 1 1 calc R U . . .
H8C3 H 1.0398 0.7541 0.3828 0.057 Uiso 1 1 calc R U . . .
C1D C 0.2709(3) 0.95801(18) 0.03558(18) 0.0234(6) Uani 1 1 d . . . . .
C2D C 0.3906(3) 0.94318(18) 0.09544(17) 0.0242(6) Uani 1 1 d . . . . .
C3D C 0.4831(3) 0.87017(19) 0.05626(17) 0.0244(6) Uani 1 1 d . . . . .
C4D C 0.4481(3) 0.82063(19) -0.03786(18) 0.0252(6) Uani 1 1 d . . . . .
C5D C 0.3307(3) 0.83882(19) -0.09655(18) 0.0265(6) Uani 1 1 d . . . . .
H5D H 0.3137 0.8037 -0.1608 0.032 Uiso 1 1 calc R U . . .
C6D C 0.2404(3) 0.90915(19) -0.05859(18) 0.0258(6) Uani 1 1 d . . . . .
H6D H 0.1586 0.9241 -0.0960 0.031 Uiso 1 1 calc R U . . .
C7D C 0.4273(3) 1.0031(2) 0.19690(18) 0.0344(7) Uani 1 1 d . . . . .
H7D1 H 0.3616 1.0573 0.2112 0.052 Uiso 1 1 calc R U . . .
H7D2 H 0.5323 1.0378 0.2132 0.052 Uiso 1 1 calc R U . . .
H7D3 H 0.4117 0.9532 0.2322 0.052 Uiso 1 1 calc R U . . .
C8D C 0.6155(3) 0.8499(2) 0.1162(2) 0.0402(7) Uani 1 1 d . . . . .
H8D1 H 0.5796 0.8081 0.1543 0.060 Uiso 1 1 calc R U . . .
H8D2 H 0.6734 0.9181 0.1558 0.060 Uiso 1 1 calc R U . . .
H8D3 H 0.6796 0.8103 0.0773 0.060 Uiso 1 1 calc R U . . .
N1A N 0.2235(2) 0.34924(17) 0.30451(15) 0.0289(5) Uani 1 1 d . . . . .
N2A N 0.3846(3) 0.5015(2) 0.68959(16) 0.0364(6) Uani 1 1 d . . . . .
N1B N 0.0567(3) 0.52774(19) -0.19735(15) 0.0334(6) Uani 1 1 d . . . . .
N2B N 0.1550(3) 0.75968(17) 0.17929(16) 0.0368(6) Uani 1 1 d . . . . .
N1C N 0.6579(2) 0.99891(19) 0.45219(16) 0.0324(6) Uani 1 1 d . . . . .
N2C N 1.0908(3) 0.82835(19) 0.64295(17) 0.0343(6) Uani 1 1 d . . . . .
N1D N 0.1638(2) 1.02742(17) 0.07249(16) 0.0316(6) Uani 1 1 d . . . . .
N2D N 0.5414(3) 0.74398(19) -0.08129(17) 0.0381(6) Uani 1 1 d . . . . .
O1A O 0.1643(2) 0.25661(14) 0.26728(13) 0.0406(5) Uani 1 1 d . . . . .
O2A O 0.2420(2) 0.41563(15) 0.26431(13) 0.0384(5) Uani 1 1 d . . . . .
O3A O 0.4046(2) 0.59850(16) 0.72426(14) 0.0514(6) Uani 1 1 d . . . . .
O4A O 0.3860(3) 0.43800(18) 0.73352(14) 0.0566(6) Uani 1 1 d . . . . .
O1B O 0.0858(2) 0.57918(16) -0.24863(13) 0.0447(5) Uani 1 1 d . . . . .
O2B O 0.0028(3) 0.43345(16) -0.22335(14) 0.0507(6) Uani 1 1 d . . . . .
O3B O 0.2804(3) 0.77616(16) 0.22711(14) 0.0532(6) Uani 1 1 d . . . . .
O4B O 0.0470(3) 0.79794(15) 0.20603(14) 0.0496(6) Uani 1 1 d . . . . .
O1C O 0.6817(2) 1.09516(16) 0.46559(16) 0.0501(6) Uani 1 1 d . . . . .
O2C O 0.5439(2) 0.94060(16) 0.40555(15) 0.0484(6) Uani 1 1 d . . . . .
O3C O 1.0935(2) 0.73256(16) 0.62167(16) 0.0514(6) Uani 1 1 d . . . . .
O4C O 1.1739(2) 0.89391(17) 0.70888(15) 0.0529(6) Uani 1 1 d . . . . .
O1D O 0.1284(2) 1.09149(14) 0.03276(14) 0.0405(5) Uani 1 1 d . . . . .
O2D O 0.1111(2) 1.01379(16) 0.13786(14) 0.0446(5) Uani 1 1 d . . . . .
O3D O 0.6042(2) 0.76432(16) -0.14018(16) 0.0528(6) Uani 1 1 d . . . . .
O4D O 0.5479(3) 0.66504(18) -0.05650(16) 0.0697(8) Uani 1 1 d . . . . .
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
C6A C1A C2A 124.5(2) . .
C6A C1A N1A 115.3(2) . .
C2A C1A N1A 120.2(2) . .
C1A C2A C3A 117.5(2) . .
C1A C2A C7A 122.1(2) . .
C3A C2A C7A 120.3(2) . .
C4A C3A C2A 116.9(2) . .
C4A C3A C8A 123.2(2) . .
C2A C3A C8A 119.9(2) . .
C5A C4A C3A 124.7(2) . .
C5A C4A N2A 114.7(2) . .
C3A C4A N2A 120.6(2) . .
C6A C5A C4A 118.1(2) . .
C6A C5A H5A 120.9 . .
C4A C5A H5A 120.9 . .
C5A C6A C1A 118.2(3) . .
C5A C6A H6A 120.9 . .
C1A C6A H6A 120.9 . .
C2A C7A H7A1 109.5 . .
C2A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C2A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C3A C8A H8A1 109.5 . .
C3A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C3A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C6B C1B C2B 124.8(2) . .
C6B C1B N1B 116.0(2) . .
C2B C1B N1B 119.2(2) . .
C1B C2B C3B 117.5(2) . .
C1B C2B C7B 122.3(2) . .
C3B C2B C7B 120.2(2) . .
C4B C3B C2B 116.6(2) . .
C4B C3B C8B 123.7(2) . .
C2B C3B C8B 119.7(2) . .
C5B C4B C3B 124.3(2) . .
C5B C4B N2B 115.0(2) . .
C3B C4B N2B 120.6(2) . .
C6B C5B C4B 119.2(3) . .
C6B C5B H5B 120.4 . .
C4B C5B H5B 120.4 . .
C5B C6B C1B 117.5(3) . .
C5B C6B H6B 121.3 . .
C1B C6B H6B 121.3 . .
C2B C7B H7B1 109.5 . .
C2B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C2B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C3B C8B H8B1 109.5 . .
C3B C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C3B C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
C6C C1C C2C 124.6(2) . .
C6C C1C N1C 116.2(2) . .
C2C C1C N1C 119.2(2) . .
C1C C2C C3C 117.6(2) . .
C1C C2C C7C 121.6(2) . .
C3C C2C C7C 120.8(2) . .
C4C C3C C2C 116.7(2) . .
C4C C3C C8C 124.2(2) . .
C2C C3C C8C 119.1(2) . .
C5C C4C C3C 124.5(2) . .
C5C C4C N2C 114.8(2) . .
C3C C4C N2C 120.8(2) . .
C6C C5C C4C 118.7(2) . .
C6C C5C H5C 120.7 . .
C4C C5C H5C 120.7 . .
C5C C6C C1C 118.0(2) . .
C5C C6C H6C 121.0 . .
C1C C6C H6C 121.0 . .
C2C C7C H7C1 109.5 . .
C2C C7C H7C2 109.5 . .
H7C1 C7C H7C2 109.5 . .
C2C C7C H7C3 109.5 . .
H7C1 C7C H7C3 109.5 . .
H7C2 C7C H7C3 109.5 . .
C3C C8C H8C1 109.5 . .
C3C C8C H8C2 109.5 . .
H8C1 C8C H8C2 109.5 . .
C3C C8C H8C3 109.5 . .
H8C1 C8C H8C3 109.5 . .
H8C2 C8C H8C3 109.5 . .
C6D C1D C2D 124.7(2) . .
C6D C1D N1D 115.6(2) . .
C2D C1D N1D 119.6(2) . .
C1D C2D C3D 116.7(2) . .
C1D C2D C7D 123.5(2) . .
C3D C2D C7D 119.8(2) . .
C4D C3D C2D 117.5(2) . .
C4D C3D C8D 122.5(2) . .
C2D C3D C8D 120.0(2) . .
C3D C4D C5D 124.9(2) . .
C3D C4D N2D 119.1(2) . .
C5D C4D N2D 115.9(2) . .
C6D C5D C4D 117.7(2) . .
C6D C5D H5D 121.1 . .
C4D C5D H5D 121.1 . .
C5D C6D C1D 118.5(2) . .
C5D C6D H6D 120.7 . .
C1D C6D H6D 120.7 . .
C2D C7D H7D1 109.5 . .
C2D C7D H7D2 109.5 . .
H7D1 C7D H7D2 109.5 . .
C2D C7D H7D3 109.5 . .
H7D1 C7D H7D3 109.5 . .
H7D2 C7D H7D3 109.5 . .
C3D C8D H8D1 109.5 . .
C3D C8D H8D2 109.5 . .
H8D1 C8D H8D2 109.5 . .
C3D C8D H8D3 109.5 . .
H8D1 C8D H8D3 109.5 . .
H8D2 C8D H8D3 109.5 . .
O1A N1A O2A 124.5(2) . .
O1A N1A C1A 118.8(2) . .
O2A N1A C1A 116.7(2) . .
O4A N2A O3A 124.1(3) . .
O4A N2A C4A 118.2(2) . .
O3A N2A C4A 117.7(2) . .
O1B N1B O2B 124.1(2) . .
O1B N1B C1B 117.5(2) . .
O2B N1B C1B 118.4(2) . .
O4B N2B O3B 124.1(2) . .
O4B N2B C4B 117.0(2) . .
O3B N2B C4B 118.9(2) . .
O2C N1C O1C 124.2(2) . .
O2C N1C C1C 118.5(2) . .
O1C N1C C1C 117.2(2) . .
O3C N2C O4C 124.0(2) . .
O3C N2C C4C 118.8(2) . .
O4C N2C C4C 117.2(2) . .
O1D N1D O2D 124.5(2) . .
O1D N1D C1D 117.4(2) . .
O2D N1D C1D 118.0(2) . .
O4D N2D O3D 125.4(3) . .
O4D N2D C4D 117.6(3) . .
O3D N2D C4D 117.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C6A 1.381(3) .
C1A C2A 1.388(3) .
C1A N1A 1.474(3) .
C2A C3A 1.409(3) .
C2A C7A 1.511(3) .
C3A C4A 1.387(4) .
C3A C8A 1.509(4) .
C4A C5A 1.388(4) .
C4A N2A 1.474(3) .
C5A C6A 1.372(4) .
C5A H5A 0.9500 .
C6A H6A 0.9500 .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C1B C6B 1.379(4) .
C1B C2B 1.388(4) .
C1B N1B 1.482(3) .
C2B C3B 1.416(3) .
C2B C7B 1.506(4) .
C3B C4B 1.393(3) .
C3B C8B 1.504(4) .
C4B C5B 1.376(4) .
C4B N2B 1.480(3) .
C5B C6B 1.373(4) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C1C C6C 1.381(3) .
C1C C2C 1.393(3) .
C1C N1C 1.473(3) .
C2C C3C 1.410(4) .
C2C C7C 1.511(3) .
C3C C4C 1.397(3) .
C3C C8C 1.510(3) .
C4C C5C 1.386(3) .
C4C N2C 1.482(3) .
C5C C6C 1.369(4) .
C5C H5C 0.9500 .
C6C H6C 0.9500 .
C7C H7C1 0.9800 .
C7C H7C2 0.9800 .
C7C H7C3 0.9800 .
C8C H8C1 0.9800 .
C8C H8C2 0.9800 .
C8C H8C3 0.9800 .
C1D C6D 1.385(3) .
C1D C2D 1.394(3) .
C1D N1D 1.474(3) .
C2D C3D 1.413(3) .
C2D C7D 1.510(3) .
C3D C4D 1.387(3) .
C3D C8D 1.509(4) .
C4D C5D 1.388(4) .
C4D N2D 1.470(3) .
C5D C6D 1.371(4) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C7D H7D1 0.9800 .
C7D H7D2 0.9800 .
C7D H7D3 0.9800 .
C8D H8D1 0.9800 .
C8D H8D2 0.9800 .
C8D H8D3 0.9800 .
N1A O1A 1.223(2) .
N1A O2A 1.223(3) .
N2A O4A 1.222(3) .
N2A O3A 1.225(3) .
N1B O1B 1.220(3) .
N1B O2B 1.220(3) .
N2B O4B 1.224(3) .
N2B O3B 1.230(3) .
N1C O2C 1.221(3) .
N1C O1C 1.222(3) .
N2C O3C 1.221(3) .
N2C O4C 1.225(3) .
N1D O1D 1.224(3) .
N1D O2D 1.226(3) .
N2D O4D 1.215(3) .
N2D O3D 1.217(3) .
