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#$Date: 2021-04-05 18:20:26 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/79/7157913.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_7157913
loop_
_publ_author_name
'Ptiček, Lucija'
'Hok, Lucija'
'Grbčić, Petra'
'Topić, Filip'
'Cetina, Mario'
'Rissanen, Kari'
'Pavelić, Sandra Kraljević'
'Vianello, Robert'
'Racané, Livio'
_publ_section_title
;
 Amidino substituted 2-aminophenols: biologically important building
 blocks for the amidino-functionalization of 2-substituted benzoxazoles.
;
_journal_issue                   12
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2784
_journal_page_last               2793
_journal_paper_doi               10.1039/d1ob00235j
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C18 H23 N6 O2 1+, Cl 1-, 4(H2 O)'
_chemical_formula_sum            'C18 H31 Cl N6 O6'
_chemical_formula_weight         462.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-02-03 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.6637(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.1831(3)
_cell_length_b                   7.18245(12)
_cell_length_c                   30.4640(5)
_cell_measurement_reflns_used    4521
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      74.1660
_cell_measurement_theta_min      4.7960
_cell_volume                     4308.76(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_publication_material
'OLEX2 (Dolomanov et al., 2009) & WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7054
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.750
_diffrn_reflns_theta_max         74.334
_diffrn_reflns_theta_min         4.813
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.994
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
 (compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by R.C. Clark & J.S. Reid.
 (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0620
_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)+(0.1151P)²+6.8009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3694
_reflns_number_total             4185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00235j3.cif
_cod_data_source_block           8b_123K
_cod_depositor_comments
'Adding full bibliography for 7157911--7157921.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7157913
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.574
_shelx_estimated_absorpt_t_max   0.914
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
O1W O 0.33911(10) 0.2107(3) 0.37174(8) 0.0473(5) Uani 1 1 d G . . . .
H11W H 0.321562 0.101041 0.368913 0.071 Uiso 1 1 d G U . . .
H12W H 0.382657 0.201882 0.377467 0.071 Uiso 1 1 d G U . . .
O2W O 0.23735(10) 0.4039(3) 0.39493(7) 0.0507(5) Uani 1 1 d G . . . .
H21W H 0.263111 0.331221 0.383623 0.076 Uiso 1 1 d G U . . .
H22W H 0.227557 0.351856 0.418117 0.076 Uiso 1 1 d G U . . .
O3W O 0.66120(9) 0.2871(3) 0.37850(7) 0.0458(5) Uani 1 1 d G . . . .
H31W H 0.672945 0.401905 0.382737 0.069 Uiso 1 1 d G U . . .
H32W H 0.617819 0.277878 0.374647 0.069 Uiso 1 1 d G U . . .
O4W O 0.76561(9) 0.0989(3) 0.35566(6) 0.0451(5) Uani 1 1 d G . . . .
H41W H 0.728752 0.140418 0.361853 0.068 Uiso 1 1 d G U . . .
H42W H 0.770248 0.144600 0.330408 0.068 Uiso 1 1 d G U . . .
Cl1 Cl 0.50115(2) 0.24822(7) 0.37630(2) 0.0227(2) Uani 1 1 d . . . . .
C1A C 0.64347(9) 0.2101(3) 0.22144(7) 0.0185(4) Uani 1 1 d . . . . .
C2A C 0.59104(9) 0.1639(3) 0.18405(6) 0.0178(4) Uani 1 1 d . . . . .
C3A C 0.52400(9) 0.1721(3) 0.18794(6) 0.0183(4) Uani 1 1 d . . . . .
H3A H 0.488740 0.144854 0.162528 0.022 Uiso 1 1 calc R U . . .
C4A C 0.50744(10) 0.2199(3) 0.22883(7) 0.0177(4) Uani 1 1 d . . . . .
C5A C 0.55924(10) 0.2580(3) 0.26610(7) 0.0187(4) Uani 1 1 d . . . . .
H5A H 0.548530 0.286686 0.294188 0.022 Uiso 1 1 calc R U . . .
C6A C 0.62647(10) 0.2543(3) 0.26231(7) 0.0190(4) Uani 1 1 d . . . . .
H6A H 0.661459 0.282183 0.287829 0.023 Uiso 1 1 calc R U . . .
C7A C 0.43651(10) 0.2230(3) 0.23240(7) 0.0182(4) Uani 1 1 d . . . . .
C8A C 0.31963(10) 0.2297(3) 0.21199(8) 0.0271(5) Uani 1 1 d . . . . .
H8A1 H 0.290102 0.122519 0.200421 0.033 Uiso 1 1 calc R U . . .
H8A2 H 0.295136 0.346696 0.201746 0.033 Uiso 1 1 calc R U . . .
C9A C 0.34214(10) 0.2236(3) 0.26349(7) 0.0233(5) Uani 1 1 d . . . . .
H9A1 H 0.325378 0.333502 0.277407 0.028 Uiso 1 1 calc R U . . .
H9A2 H 0.325913 0.108962 0.275803 0.028 Uiso 1 1 calc R U . . .
H1A H 0.750000 0.250000 0.250000 0.10(2) Uiso 1 2 d S . P . .
N1A N 0.60783(8) 0.1107(2) 0.14333(5) 0.0210(4) Uani 1 1 d G . . . .
H1A1 H 0.578859 0.020908 0.129456 0.032 Uiso 1 1 d G U . . .
H1A2 H 0.650958 0.065259 0.149833 0.032 Uiso 1 1 d G U . . .
N2A N 0.38421(8) 0.2199(3) 0.19760(6) 0.0214(4) Uani 1 1 d . . . . .
H2A H 0.387733 0.212963 0.169360 0.026 Uiso 1 1 calc R U . . .
N3A N 0.41637(9) 0.2254(2) 0.27072(6) 0.0217(4) Uani 1 1 d . . . . .
H3A1 H 0.444101 0.227862 0.297399 0.026 Uiso 1 1 calc R U . . .
O1A O 0.70779(7) 0.2032(2) 0.21666(5) 0.0243(3) Uani 1 1 d . . . . .
C1B C 0.35746(10) 0.2256(3) 0.53073(7) 0.0198(4) Uani 1 1 d . . . . .
C2B C 0.40979(9) 0.1774(3) 0.56817(6) 0.0191(4) Uani 1 1 d . . . . .
C3B C 0.47698(9) 0.1853(3) 0.56451(6) 0.0189(4) Uani 1 1 d . . . . .
H3B H 0.512080 0.155186 0.589792 0.023 Uiso 1 1 calc R U . . .
C4B C 0.49377(10) 0.2372(3) 0.52379(7) 0.0180(4) Uani 1 1 d . . . . .
C5B C 0.44218(10) 0.2806(3) 0.48674(7) 0.0201(4) Uani 1 1 d . . . . .
H5B H 0.453173 0.313852 0.459004 0.024 Uiso 1 1 calc R U . . .
C6B C 0.37485(10) 0.2753(3) 0.49018(7) 0.0209(4) Uani 1 1 d . . . . .
H6B H 0.340057 0.305710 0.464749 0.025 Uiso 1 1 calc R U . . .
C7B C 0.56452(10) 0.2364(3) 0.52010(7) 0.0175(4) Uani 1 1 d . . . . .
C8B C 0.68137(10) 0.2165(3) 0.53991(7) 0.0248(5) Uani 1 1 d . . . . .
H8B1 H 0.702639 0.092587 0.546673 0.030 Uiso 1 1 calc R U . . .
H8B2 H 0.713695 0.313743 0.554293 0.030 Uiso 1 1 calc R U . . .
C9B C 0.65879(10) 0.2483(3) 0.48893(7) 0.0217(5) Uani 1 1 d . . . . .
H9B1 H 0.674117 0.371083 0.480195 0.026 Uiso 1 1 calc R U . . .
H9B2 H 0.676301 0.149480 0.471862 0.026 Uiso 1 1 calc R U . . .
H1B H 0.250000 0.218(9) 0.500000 0.08(2) Uiso 1 2 d S . P . .
N1B N 0.39263(8) 0.1199(2) 0.60861(5) 0.0218(4) Uani 1 1 d G . . . .
H1B1 H 0.421418 0.029088 0.622112 0.033 Uiso 1 1 d G U . . .
H1B2 H 0.349318 0.075739 0.602344 0.033 Uiso 1 1 d G U . . .
N2B N 0.61709(9) 0.2288(3) 0.55472(6) 0.0216(4) Uani 1 1 d . . . . .
H2B H 0.613892 0.230970 0.583067 0.026 Uiso 1 1 calc R U . . .
N3B N 0.58460(9) 0.2404(2) 0.48167(6) 0.0204(4) Uani 1 1 d . . . . .
H3B1 H 0.556868 0.238471 0.454996 0.024 Uiso 1 1 calc R U . . .
O1B O 0.29303(7) 0.2135(2) 0.53498(5) 0.0257(4) 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
H11W O1W H12W 109.5 . . ?
H21W O2W H22W 109.5 . . ?
H31W O3W H32W 109.5 . . ?
H41W O4W H42W 109.5 . . ?
O1A C1A C6A 122.57(17) . . ?
O1A C1A C2A 118.43(17) . . ?
C6A C1A C2A 118.96(17) . . ?
C3A C2A N1A 121.01(16) . . ?
C3A C2A C1A 119.58(17) . . ?
N1A C2A C1A 119.42(16) . . ?
C2A C3A C4A 120.95(16) . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A H3A 119.5 . . ?
C5A C4A C3A 119.38(18) . . ?
C5A C4A C7A 120.66(18) . . ?
C3A C4A C7A 119.93(17) . . ?
C6A C5A C4A 120.12(18) . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C5A C6A C1A 120.92(18) . . ?
C5A C6A H6A 119.5 . . ?
C1A C6A H6A 119.5 . . ?
N3A C7A N2A 111.31(17) . . ?
N3A C7A C4A 124.35(18) . . ?
N2A C7A C4A 124.32(18) . . ?
N2A C8A C9A 102.77(16) . . ?
N2A C8A H8A1 111.2 . . ?
C9A C8A H8A1 111.2 . . ?
N2A C8A H8A2 111.2 . . ?
C9A C8A H8A2 111.2 . . ?
H8A1 C8A H8A2 109.1 . . ?
N3A C9A C8A 102.54(16) . . ?
N3A C9A H9A1 111.3 . . ?
C8A C9A H9A1 111.3 . . ?
N3A C9A H9A2 111.3 . . ?
C8A C9A H9A2 111.3 . . ?
H9A1 C9A H9A2 109.2 . . ?
C2A N1A H1A1 110.3 . . ?
C2A N1A H1A2 108.0 . . ?
H1A1 N1A H1A2 109.5 . . ?
C7A N2A C8A 111.44(17) . . ?
C7A N2A H2A 124.3 . . ?
C8A N2A H2A 124.3 . . ?
C7A N3A C9A 111.73(17) . . ?
C7A N3A H3A1 124.1 . . ?
C9A N3A H3A1 124.1 . . ?
C1A O1A H1A 114.56(13) . . ?
O1B C1B C6B 122.56(18) . . ?
O1B C1B C2B 118.37(18) . . ?
C6B C1B C2B 119.00(18) . . ?
C3B C2B N1B 120.90(16) . . ?
C3B C2B C1B 119.68(17) . . ?
N1B C2B C1B 119.42(17) . . ?
C2B C3B C4B 120.74(17) . . ?
C2B C3B H3B 119.6 . . ?
C4B C3B H3B 119.6 . . ?
C5B C4B C3B 119.49(18) . . ?
C5B C4B C7B 120.64(18) . . ?
C3B C4B C7B 119.79(17) . . ?
C6B C5B C4B 120.25(19) . . ?
C6B C5B H5B 119.9 . . ?
C4B C5B H5B 119.9 . . ?
C5B C6B C1B 120.82(18) . . ?
C5B C6B H6B 119.6 . . ?
C1B C6B H6B 119.6 . . ?
N3B C7B N2B 111.05(18) . . ?
N3B C7B C4B 124.40(18) . . ?
N2B C7B C4B 124.54(18) . . ?
N2B C8B C9B 102.45(16) . . ?
N2B C8B H8B1 111.3 . . ?
C9B C8B H8B1 111.3 . . ?
N2B C8B H8B2 111.3 . . ?
C9B C8B H8B2 111.3 . . ?
H8B1 C8B H8B2 109.2 . . ?
N3B C9B C8B 102.33(16) . . ?
N3B C9B H9B1 111.3 . . ?
C8B C9B H9B1 111.3 . . ?
N3B C9B H9B2 111.3 . . ?
C8B C9B H9B2 111.3 . . ?
H9B1 C9B H9B2 109.2 . . ?
C2B N1B H1B1 110.5 . . ?
C2B N1B H1B2 109.1 . . ?
H1B1 N1B H1B2 109.5 . . ?
C7B N2B C8B 111.48(17) . . ?
C7B N2B H2B 124.3 . . ?
C8B N2B H2B 124.3 . . ?
C7B N3B C9B 111.65(17) . . ?
C7B N3B H3B1 124.2 . . ?
C9B N3B H3B1 124.2 . . ?
C1B O1B H1B 115.8(3) . . ?
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
O1W H11W 0.8600 . ?
O1W H12W 0.8600 . ?
O2W H21W 0.8601 . ?
O2W H22W 0.8597 . ?
O3W H31W 0.8600 . ?
O3W H32W 0.8600 . ?
O4W H41W 0.8600 . ?
O4W H42W 0.8600 . ?
C1A O1A 1.339(2) . ?
C1A C6A 1.398(3) . ?
C1A C2A 1.414(3) . ?
C2A C3A 1.385(2) . ?
C2A N1A 1.409(2) . ?
C3A C4A 1.401(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.392(3) . ?
C4A C7A 1.459(3) . ?
C5A C6A 1.387(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A N3A 1.318(3) . ?
C7A N2A 1.322(3) . ?
C8A N2A 1.465(2) . ?
C8A C9A 1.535(3) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A N3A 1.466(3) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9099 . ?
N2A H2A 0.8800 . ?
N3A H3A1 0.8800 . ?
O1A H1A 1.2210(13) . ?
C1B O1B 1.337(2) . ?
C1B C6B 1.402(3) . ?
C1B C2B 1.417(3) . ?
C2B C3B 1.386(3) . ?
C2B N1B 1.412(2) . ?
C3B C4B 1.406(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.393(3) . ?
C4B C7B 1.457(3) . ?
C5B C6B 1.386(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B N3B 1.321(3) . ?
C7B N2B 1.323(3) . ?
C8B N2B 1.467(2) . ?
C8B C9B 1.537(3) . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9B N3B 1.466(3) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
N1B H1B1 0.9099 . ?
N1B H1B2 0.9100 . ?
N2B H2B 0.8800 . ?
N3B H3B1 0.8800 . ?
O1B H1B 1.219(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
O1A C1A C2A C3A -179.23(17) . . . . ?
C6A C1A C2A C3A 3.1(3) . . . . ?
O1A C1A C2A N1A 0.6(3) . . . . ?
C6A C1A C2A N1A -177.06(18) . . . . ?
N1A C2A C3A C4A 178.19(18) . . . . ?
C1A C2A C3A C4A -2.0(3) . . . . ?
C2A C3A C4A C5A -0.6(3) . . . . ?
C2A C3A C4A C7A -178.43(17) . . . . ?
C3A C4A C5A C6A 2.0(3) . . . . ?
C7A C4A C5A C6A 179.85(17) . . . . ?
C4A C5A C6A C1A -0.9(3) . . . . ?
O1A C1A C6A C5A -179.26(18) . . . . ?
C2A C1A C6A C5A -1.7(3) . . . . ?
C5A C4A C7A N3A -13.4(3) . . . . ?
C3A C4A C7A N3A 164.42(19) . . . . ?
C5A C4A C7A N2A 167.97(19) . . . . ?
C3A C4A C7A N2A -14.2(3) . . . . ?
N2A C8A C9A N3A 4.1(2) . . . . ?
N3A C7A N2A C8A 2.9(2) . . . . ?
C4A C7A N2A C8A -178.36(18) . . . . ?
C9A C8A N2A C7A -4.4(2) . . . . ?
N2A C7A N3A C9A 0.2(2) . . . . ?
C4A C7A N3A C9A -178.64(18) . . . . ?
C8A C9A N3A C7A -2.8(2) . . . . ?
O1B C1B C2B C3B 178.82(18) . . . . ?
C6B C1B C2B C3B 1.8(3) . . . . ?
O1B C1B C2B N1B -0.4(3) . . . . ?
C6B C1B C2B N1B -177.47(18) . . . . ?
N1B C2B C3B C4B 178.10(18) . . . . ?
C1B C2B C3B C4B -1.2(3) . . . . ?
C2B C3B C4B C5B -0.2(3) . . . . ?
C2B C3B C4B C7B -177.23(17) . . . . ?
C3B C4B C5B C6B 1.0(3) . . . . ?
C7B C4B C5B C6B 177.95(18) . . . . ?
C4B C5B C6B C1B -0.3(3) . . . . ?
O1B C1B C6B C5B -177.96(19) . . . . ?
C2B C1B C6B C5B -1.1(3) . . . . ?
C5B C4B C7B N3B -13.2(3) . . . . ?
C3B C4B C7B N3B 163.71(19) . . . . ?
C5B C4B C7B N2B 167.77(19) . . . . ?
C3B C4B C7B N2B -15.3(3) . . . . ?
N2B C8B C9B N3B -9.7(2) . . . . ?
N3B C7B N2B C8B -3.2(2) . . . . ?
C4B C7B N2B C8B 175.87(18) . . . . ?
C9B C8B N2B C7B 8.4(2) . . . . ?
N2B C7B N3B C9B -3.9(2) . . . . ?
C4B C7B N3B C9B 176.95(17) . . . . ?
C8B C9B N3B C7B 8.8(2) . . . . ?
