#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:23:51 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272626 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/40/7244044.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_7244044
loop_
_publ_author_name
'Baraboshkin, Nikita M.'
'Zelenov, Victor P.'
'Minyaev, Mikhail E.'
'Pivina, Tatyana S.'
_publ_section_title
;
 Quest: structure and properties of BTF--nitrobenzene cocrystals with
 different ratios of components
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              235
_journal_page_last               250
_journal_paper_doi               10.1039/D1CE00977J
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C6 N6 O6, C6 H4 N2 O4'
_chemical_formula_sum            'C12 H4 N8 O10'
_chemical_formula_weight         420.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-08 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.337(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1886(8)
_cell_length_b                   17.2834(19)
_cell_length_c                   12.4782(14)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.15
_cell_measurement_theta_min      2.36
_cell_volume                     1545.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX3 (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'ω shutterless scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58873
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.496
_diffrn_reflns_theta_min         2.017
_diffrn_source                   'sealed X-Ray tube'
_diffrn_source_current           30
_diffrn_source_power             50
_diffrn_source_size              '0.6 mm, fine-focus'
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.8629
_exptl_absorpt_correction_T_min  0.7850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2 (Krause et al., J. Appl. Cryst. 2015, 48, 3-10)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         5587
_refine_ls_number_restraints     1101
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0802
_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)+(0.0962P)²+1.5804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4261
_reflns_number_total             5587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00977j2.cif
_cod_data_source_block           BTF-1-3-DNB
_cod_depositor_comments
'Adding full bibliography for 7244042--7244044.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244044
_shelx_shelxl_version_number     2018/3
_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   0.914
_shelx_estimated_absorpt_t_max   0.970
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'
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
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
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_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_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) . . . . ?
