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#$Date: 2022-11-24 12:00:51 +0200 (Thu, 24 Nov 2022) $
#$Revision: 279542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/62/8106243.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_8106243
loop_
_publ_author_name
'Sikorski, Artur'
_publ_section_title
;
 Crystal structure of bis(9-aminoacridin-10-ium) tetrachloridocuprate(II)
 monohydrate, C26H24Cl4CuN4O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              641
_journal_page_last               642
_journal_paper_doi               10.1515/ncrs-2017-0407
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         '2(C13 H11 N2), Cl4 Cu, H2 O '
_chemical_formula_sum            'C26 H24 Cl4 Cu N4 O'
_chemical_formula_weight         613.83
_chemical_melting_point          516.7
_chemical_name_systematic
;
bis(9-aminoacidi-10-ium) tetrachlorocuprate(II) monohydrate
;
_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   mixed
_cell_angle_alpha                101.981(8)
_cell_angle_beta                 106.586(8)
_cell_angle_gamma                113.856(9)
_cell_formula_units_Z            2
_cell_length_a                   9.967(1)
_cell_length_b                   11.853(1)
_cell_length_c                   13.370(2)
_cell_measurement_reflns_used    18871
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      3.421
_cell_volume                     1287.0(3)
_computing_cell_refinement       'CrysAlisPro, Ver. 32.15 [1]'
_computing_data_collection       'CrysAlisPro, Ver. 32.15 [1]'
_computing_data_reduction        'CrysAlisPro, Ver. 32.15 [1]'
_computing_molecular_graphics    'ORTEP-II [4]'
_computing_publication_material  'SHELXL-2017/1 [3]'
_computing_structure_refinement  'SHELXL-2017/1 [3]'
_computing_structure_solution    'SHELXT  [2]'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Ruby CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18871
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.421
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Version 1.171.32.15 (Oxford Diffraction Ltd.,
2008)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       plate
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0300
_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)+(0.0363P)²+0.4284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4392
_reflns_number_total             5061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0407_suppl.cif
_cod_data_source_block           exp_AS030217
_cod_database_code               8106243
_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.
;
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
Cu1 Cu 0.59434(3) 0.67495(3) 0.29105(2) 0.03662(9) Uani 1 1 d . . . . .
Cl1 Cl 0.43066(8) 0.59752(7) 0.10760(5) 0.05417(16) Uani 1 1 d . . . . .
Cl2 Cl 0.61729(8) 0.78136(7) 0.45790(5) 0.05411(17) Uani 1 1 d . . . . .
Cl3 Cl 0.80395(7) 0.83689(6) 0.28255(6) 0.05367(16) Uani 1 1 d . . . . .
Cl4 Cl 0.52329(7) 0.47415(5) 0.30815(5) 0.04293(14) Uani 1 1 d . . . . .
O1W O 0.2275(2) 0.2793(2) -0.01533(19) 0.0623(5) Uani 1 1 d . . . . .
H1W H 0.231(4) 0.268(4) -0.077(3) 0.094 Uiso 1 1 d . U . . .
H2W H 0.268(4) 0.360(4) 0.013(3) 0.094 Uiso 1 1 d . U . . .
C1A C 0.9788(3) 0.2218(2) 0.46737(18) 0.0414(5) Uani 1 1 d . . . . .
H1A H 1.061635 0.201984 0.475884 0.050 Uiso 1 1 calc R U . . .
C2A C 0.8668(3) 0.1644(2) 0.5068(2) 0.0490(6) Uani 1 1 d . . . . .
H2A H 0.872481 0.104294 0.540517 0.059 Uiso 1 1 calc R U . . .
C3A C 0.7436(3) 0.1953(2) 0.49701(18) 0.0445(5) Uani 1 1 d . . . . .
H3A H 0.669701 0.157341 0.526131 0.053 Uiso 1 1 calc R U . . .
C4A C 0.7302(2) 0.2800(2) 0.44563(16) 0.0372(5) Uani 1 1 d . . . . .
H4A H 0.647865 0.300035 0.439792 0.045 Uiso 1 1 calc R U . . .
C5A C 0.8890(3) 0.5469(2) 0.23422(19) 0.0419(5) Uani 1 1 d . . . . .
H5A H 0.800738 0.559192 0.227158 0.050 Uiso 1 1 calc R U . . .
C6A C 0.9869(3) 0.6019(2) 0.1850(2) 0.0506(6) Uani 1 1 d . . . . .
H6A H 0.965947 0.652591 0.144811 0.061 Uiso 1 1 calc R U . . .
C7A C 1.1186(3) 0.5831(2) 0.1939(2) 0.0497(6) Uani 1 1 d . . . . .
H7A H 1.184063 0.620631 0.159070 0.060 Uiso 1 1 calc R U . . .
C8A C 1.1521(3) 0.5104(2) 0.25320(18) 0.0393(5) Uani 1 1 d . . . . .
H8A H 1.240347 0.498734 0.258562 0.047 Uiso 1 1 calc R U . . .
C9A C 1.0851(2) 0.37554(19) 0.37118(15) 0.0303(4) Uani 1 1 d . . . . .
N10A N 0.8232(2) 0.41661(17) 0.34504(14) 0.0312(4) Uani 1 1 d . . . . .
H10A H 0.754(3) 0.434(2) 0.3412(19) 0.037 Uiso 1 1 d . U . . .
C11A C 0.9704(2) 0.31121(19) 0.41364(15) 0.0302(4) Uani 1 1 d . . . . .
C12A C 0.8414(2) 0.33717(19) 0.40124(15) 0.0288(4) Uani 1 1 d . . . . .
C13A C 1.0545(2) 0.45227(19) 0.30673(16) 0.0299(4) Uani 1 1 d . . . . .
C14A C 0.9214(2) 0.47142(19) 0.29593(16) 0.0302(4) Uani 1 1 d . . . . .
N15A N 1.2153(2) 0.3637(2) 0.39003(18) 0.0453(5) Uani 1 1 d . . . . .
H15A H 1.236(3) 0.329(3) 0.430(2) 0.054 Uiso 1 1 d . U . . .
H15B H 1.283(3) 0.403(3) 0.368(2) 0.054 Uiso 1 1 d . U . . .
C1B C 0.3425(3) 0.1156(2) 0.18767(18) 0.0388(5) Uani 1 1 d . . . . .
H1B H 0.310137 0.171866 0.162874 0.047 Uiso 1 1 calc R U . . .
C2B C 0.2683(3) 0.0464(2) 0.24289(19) 0.0466(6) Uani 1 1 d . . . . .
H2B H 0.186318 0.056078 0.256408 0.056 Uiso 1 1 calc R U . . .
C3B C 0.3152(3) -0.0395(2) 0.27951(19) 0.0474(6) Uani 1 1 d . . . . .
H3B H 0.262380 -0.087889 0.316138 0.057 Uiso 1 1 calc R U . . .
C4B C 0.4362(3) -0.0536(2) 0.26257(18) 0.0410(5) Uani 1 1 d . . . . .
H4B H 0.465913 -0.111071 0.287536 0.049 Uiso 1 1 calc R U . . .
C5B C 0.8548(3) 0.0624(2) 0.13128(19) 0.0428(5) Uani 1 1 d . . . . .
H5B H 0.884585 0.007701 0.161328 0.051 Uiso 1 1 calc R U . . .
C6B C 0.9365(3) 0.1293(2) 0.0781(2) 0.0467(6) Uani 1 1 d . . . . .
H6B H 1.022322 0.119829 0.071937 0.056 Uiso 1 1 calc R U . . .
C7B C 0.8943(3) 0.2120(2) 0.03256(18) 0.0432(5) Uani 1 1 d . . . . .
H7B H 0.951917 0.257176 -0.003488 0.052 Uiso 1 1 calc R U . . .
C8B C 0.7691(3) 0.2267(2) 0.04079(17) 0.0369(5) Uani 1 1 d . . . . .
H8B H 0.741536 0.281845 0.009995 0.044 Uiso 1 1 calc R U . . .
C9B C 0.5488(2) 0.17315(19) 0.10772(15) 0.0296(4) Uani 1 1 d . . . . .
N10B N 0.6407(2) 0.00808(17) 0.19260(15) 0.0352(4) Uani 1 1 d . . . . .
H10B H 0.666(3) -0.037(2) 0.217(2) 0.042 Uiso 1 1 d . U . . .
C11B C 0.4685(2) 0.10336(18) 0.16717(15) 0.0296(4) Uani 1 1 d . . . . .
C12B C 0.5165(2) 0.01881(19) 0.20725(15) 0.0310(4) Uani 1 1 d . . . . .
C13B C 0.6804(2) 0.15944(19) 0.09542(15) 0.0293(4) Uani 1 1 d . . . . .
C14B C 0.7246(2) 0.07629(19) 0.14069(16) 0.0319(4) Uani 1 1 d . . . . .
N15B N 0.5039(3) 0.2486(2) 0.06516(17) 0.0420(5) Uani 1 1 d . . . . .
H15C H 0.429(3) 0.252(3) 0.069(2) 0.050 Uiso 1 1 d . U . . .
H15D H 0.548(3) 0.285(3) 0.028(2) 0.050 Uiso 1 1 d . U . . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
Cl2 Cu1 Cl3 99.00(3) . .
Cl2 Cu1 Cl1 139.70(3) . .
Cl3 Cu1 Cl1 95.48(3) . .
Cl2 Cu1 Cl4 96.76(3) . .
Cl3 Cu1 Cl4 138.39(2) . .
Cl1 Cu1 Cl4 96.85(3) . .
H1W O1W H2W 104(4) . .
C2A C1A C11A 120.7(2) . .
C2A C1A H1A 119.6 . .
C11A C1A H1A 119.6 . .
C1A C2A C3A 120.4(2) . .
C1A C2A H2A 119.8 . .
C3A C2A H2A 119.8 . .
C4A C3A C2A 120.9(2) . .
C4A C3A H3A 119.5 . .
C2A C3A H3A 119.5 . .
C3A C4A C12A 119.6(2) . .
C3A C4A H4A 120.2 . .
C12A C4A H4A 120.2 . .
C6A C5A C14A 119.7(2) . .
C6A C5A H5A 120.1 . .
C14A C5A H5A 120.1 . .
C5A C6A C7A 120.7(2) . .
C5A C6A H6A 119.6 . .
C7A C6A H6A 119.6 . .
C8A C7A C6A 120.5(2) . .
C8A C7A H7A 119.8 . .
C6A C7A H7A 119.8 . .
C7A C8A C13A 120.9(2) . .
C7A C8A H8A 119.6 . .
C13A C8A H8A 119.6 . .
N15A C9A C11A 120.84(19) . .
N15A C9A C13A 120.68(19) . .
C11A C9A C13A 118.47(17) . .
C12A N10A C14A 123.21(17) . .
C12A N10A H10A 119.8(17) . .
C14A N10A H10A 116.9(17) . .
C12A C11A C1A 117.72(18) . .
C12A C11A C9A 118.91(18) . .
C1A C11A C9A 123.36(18) . .
N10A C12A C4A 119.56(18) . .
N10A C12A C11A 119.94(17) . .
C4A C12A C11A 120.49(19) . .
C14A C13A C8A 117.81(19) . .
C14A C13A C9A 119.05(18) . .
C8A C13A C9A 123.14(18) . .
N10A C14A C5A 119.53(18) . .
N10A C14A C13A 120.04(18) . .
C5A C14A C13A 120.43(18) . .
C9A N15A H15A 121(2) . .
C9A N15A H15B 121.3(19) . .
H15A N15A H15B 118(3) . .
C2B C1B C11B 121.0(2) . .
C2B C1B H1B 119.5 . .
C11B C1B H1B 119.5 . .
C1B C2B C3B 119.9(2) . .
C1B C2B H2B 120.1 . .
C3B C2B H2B 120.1 . .
C4B C3B C2B 121.2(2) . .
C4B C3B H3B 119.4 . .
C2B C3B H3B 119.4 . .
C3B C4B C12B 119.9(2) . .
C3B C4B H4B 120.1 . .
C12B C4B H4B 120.1 . .
C6B C5B C14B 119.5(2) . .
C6B C5B H5B 120.2 . .
C14B C5B H5B 120.2 . .
C5B C6B C7B 121.3(2) . .
C5B C6B H6B 119.4 . .
C7B C6B H6B 119.4 . .
C8B C7B C6B 120.1(2) . .
C8B C7B H7B 120.0 . .
C6B C7B H7B 120.0 . .
C7B C8B C13B 120.9(2) . .
C7B C8B H8B 119.5 . .
C13B C8B H8B 119.5 . .
N15B C9B C11B 121.04(19) . .
N15B C9B C13B 120.01(19) . .
C11B C9B C13B 118.95(17) . .
C12B N10B C14B 123.27(18) . .
C12B N10B H10B 117.5(18) . .
C14B N10B H10B 119.2(18) . .
C12B C11B C1B 118.15(18) . .
C12B C11B C9B 118.99(17) . .
C1B C11B C9B 122.85(18) . .
N10B C12B C4B 120.27(19) . .
N10B C12B C11B 119.85(18) . .
C4B C12B C11B 119.89(19) . .
C14B C13B C8B 118.20(18) . .
C14B C13B C9B 118.77(17) . .
C8B C13B C9B 123.03(18) . .
N10B C14B C13B 120.09(18) . .
N10B C14B C5B 119.88(19) . .
C13B C14B C5B 120.02(19) . .
C9B N15B H15C 119(2) . .
C9B N15B H15D 120.4(18) . .
H15C N15B H15D 120(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cl2 2.2196(7) .
Cu1 Cl3 2.2460(7) .
Cu1 Cl1 2.2560(8) .
Cu1 Cl4 2.2746(6) .
O1W H1W 0.82(4) .
O1W H2W 0.82(4) .
C1A C2A 1.363(3) .
C1A C11A 1.414(3) .
C1A H1A 0.9300 .
C2A C3A 1.397(3) .
C2A H2A 0.9300 .
C3A C4A 1.356(3) .
C3A H3A 0.9300 .
C4A C12A 1.405(3) .
C4A H4A 0.9300 .
C5A C6A 1.357(3) .
C5A C14A 1.405(3) .
C5A H5A 0.9300 .
C6A C7A 1.395(3) .
C6A H6A 0.9300 .
C7A C8A 1.359(3) .
C7A H7A 0.9300 .
C8A C13A 1.412(3) .
C8A H8A 0.9300 .
C9A N15A 1.319(3) .
C9A C11A 1.434(3) .
C9A C13A 1.436(3) .
N10A C12A 1.356(3) .
N10A C14A 1.357(3) .
N10A H10A 0.79(2) .
C11A C12A 1.413(3) .
C13A C14A 1.407(3) .
N15A H15A 0.77(3) .
N15A H15B 0.82(3) .
C1B C2B 1.355(3) .
C1B C11B 1.414(3) .
C1B H1B 0.9300 .
C2B C3B 1.399(3) .
C2B H2B 0.9300 .
C3B C4B 1.355(3) .
C3B H3B 0.9300 .
C4B C12B 1.404(3) .
C4B H4B 0.9300 .
C5B C6B 1.356(3) .
C5B C14B 1.409(3) .
C5B H5B 0.9300 .
C6B C7B 1.395(3) .
C6B H6B 0.9300 .
C7B C8B 1.358(3) .
C7B H7B 0.9300 .
C8B C13B 1.411(3) .
C8B H8B 0.9300 .
C9B N15B 1.310(3) .
C9B C11B 1.434(3) .
C9B C13B 1.434(3) .
N10B C12B 1.357(3) .
N10B C14B 1.361(3) .
N10B H10B 0.78(2) .
C11B C12B 1.409(3) .
C13B C14B 1.407(3) .
N15B H15C 0.78(3) .
N15B H15D 0.83(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W Cl3 0.82(4) 2.63(4) 3.425(2) 164(4) 2_665
O1W H2W Cl1 0.82(4) 2.41(4) 3.221(2) 170(4) .
N10A H10A Cl4 0.79(3) 2.47(3) 3.254(2) 174(2) .
N10B H10B Cl3 0.77(3) 2.53(3) 3.283(2) 166(3) 1_545
N15A H15A Cl2 0.77(3) 2.68(3) 3.422(2) 161(3) 2_766
N15A H15B Cl4 0.82(3) 2.61(3) 3.406(2) 163(3) 1_655
N15B H15C O1W 0.78(3) 2.19(3) 2.857(4) 144(3) .
N15B H15D Cl1 0.83(3) 2.51(3) 3.276(2) 154(3) 2_665
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
C11A C1A C2A C3A -1.4(4) . . . .
C1A C2A C3A C4A 1.8(4) . . . .
C2A C3A C4A C12A 0.2(3) . . . .
C14A C5A C6A C7A 0.7(4) . . . .
C5A C6A C7A C8A -0.7(4) . . . .
C6A C7A C8A C13A 0.1(4) . . . .
C2A C1A C11A C12A -0.8(3) . . . .
C2A C1A C11A C9A 179.5(2) . . . .
N15A C9A C11A C12A 173.72(19) . . . .
C13A C9A C11A C12A -6.8(3) . . . .
N15A C9A C11A C1A -6.6(3) . . . .
C13A C9A C11A C1A 172.89(18) . . . .
C14A N10A C12A C4A -177.35(18) . . . .
C14A N10A C12A C11A 1.9(3) . . . .
C3A C4A C12A N10A 176.76(19) . . . .
C3A C4A C12A C11A -2.5(3) . . . .
C1A C11A C12A N10A -176.50(18) . . . .
C9A C11A C12A N10A 3.2(3) . . . .
C1A C11A C12A C4A 2.7(3) . . . .
C9A C11A C12A C4A -177.53(18) . . . .
C7A C8A C13A C14A 0.4(3) . . . .
C7A C8A C13A C9A -179.4(2) . . . .
N15A C9A C13A C14A -174.96(19) . . . .
C11A C9A C13A C14A 5.6(3) . . . .
N15A C9A C13A C8A 4.9(3) . . . .
C11A C9A C13A C8A -174.54(19) . . . .
C12A N10A C14A C5A 176.65(18) . . . .
C12A N10A C14A C13A -3.2(3) . . . .
C6A C5A C14A N10A -180.0(2) . . . .
C6A C5A C14A C13A -0.1(3) . . . .
C8A C13A C14A N10A 179.43(18) . . . .
C9A C13A C14A N10A -0.7(3) . . . .
C8A C13A C14A C5A -0.4(3) . . . .
C9A C13A C14A C5A 179.47(18) . . . .
C11B C1B C2B C3B -0.6(3) . . . .
C1B C2B C3B C4B 1.2(4) . . . .
C2B C3B C4B C12B -0.1(3) . . . .
C14B C5B C6B C7B 0.1(3) . . . .
C5B C6B C7B C8B -0.1(3) . . . .
C6B C7B C8B C13B 0.2(3) . . . .
C2B C1B C11B C12B -0.9(3) . . . .
C2B C1B C11B C9B 179.1(2) . . . .
N15B C9B C11B C12B 177.27(18) . . . .
C13B C9B C11B C12B -2.8(3) . . . .
N15B C9B C11B C1B -2.8(3) . . . .
C13B C9B C11B C1B 177.13(18) . . . .
C14B N10B C12B C4B -179.38(19) . . . .
C14B N10B C12B C11B 0.4(3) . . . .
C3B C4B C12B N10B 178.2(2) . . . .
C3B C4B C12B C11B -1.5(3) . . . .
C1B C11B C12B N10B -177.74(18) . . . .
C9B C11B C12B N10B 2.2(3) . . . .
C1B C11B C12B C4B 2.0(3) . . . .
C9B C11B C12B C4B -178.01(18) . . . .
C7B C8B C13B C14B -0.3(3) . . . .
C7B C8B C13B C9B 179.07(19) . . . .
N15B C9B C13B C14B -179.16(18) . . . .
C11B C9B C13B C14B 1.0(3) . . . .
N15B C9B C13B C8B 1.5(3) . . . .
C11B C9B C13B C8B -178.39(18) . . . .
C12B N10B C14B C13B -2.3(3) . . . .
C12B N10B C14B C5B 178.35(18) . . . .
C8B C13B C14B N10B -179.03(18) . . . .
C9B C13B C14B N10B 1.6(3) . . . .
C8B C13B C14B C5B 0.3(3) . . . .
C9B C13B C14B C5B -179.09(18) . . . .
C6B C5B C14B N10B 179.1(2) . . . .
C6B C5B C14B C13B -0.2(3) . . . .
