#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:23:51 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272626 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/40/7244043.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_7244043
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         '3(C6 N6 O6), C6 H4 N2 O4'
_chemical_formula_sum            'C24 H4 N20 O22'
_chemical_formula_weight         924.47
_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     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                107.0530(10)
_cell_angle_beta                 95.2610(10)
_cell_angle_gamma                112.0210(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0783(3)
_cell_length_b                   12.3615(3)
_cell_length_c                   12.6822(3)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      2.49
_cell_volume                     1634.20(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST, Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89510
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.498
_diffrn_reflns_theta_min         1.901
_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    0.170
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_correction_T_min  0.8187
_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    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         14938
_refine_ls_number_restraints     828
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0696
_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)+(0.0757P)²+1.3197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10773
_reflns_number_total             14938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00977j2.cif
_cod_data_source_block           BTF-1-4-DNB
_cod_depositor_comments
'Adding full bibliography for 7244042--7244044.cif.'
_cod_database_code               7244043
_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   0.908
_shelx_estimated_absorpt_t_max   0.923
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
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
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
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_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_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) . . . . ?
