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#$Date: 2023-03-24 12:08:17 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/69/8106981.cif $
#------------------------------------------------------------------------------
#
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# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
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data_8106981
loop_
_publ_author_name
'Ghorab, Mostafa M.'
'Alsaid, Mansour S.'
'Ghabbour, Hazem A.'
_publ_section_title
;
 Crystal structure of
 ethyl-5-amino-1-(2,4-dinitrophenyl)-1H-pyrazole-4-carboxylate, C12H11N5O6
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              699
_journal_page_last               701
_journal_paper_doi               10.1515/ncrs-2015-0239
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C12 H11 N5 O6'
_chemical_formula_weight         321.26
_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                97.666(2)
_cell_angle_beta                 102.252(2)
_cell_angle_gamma                110.182(2)
_cell_formula_units_Z            4
_cell_length_a                   10.4031(5)
_cell_length_b                   11.3191(5)
_cell_length_c                   13.2540(6)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.87
_cell_measurement_theta_min      2.25
_cell_volume                     1394.73(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22381
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.246
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker_2014
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.269
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0348
_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)+(0.0623P)²+0.2594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4147
_reflns_number_total             4912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2015-0239_suppl.cif
_cod_data_source_block           mg1
_cod_database_code               8106981
_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   0.934
_shelx_estimated_absorpt_t_max   0.967
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
O1A O 0.46457(12) 0.54831(11) 0.61201(8) 0.0180(3) Uani 1 1 d . . . . .
O2A O 0.40421(12) 0.65433(10) 0.73924(8) 0.0181(3) Uani 1 1 d . . . . .
O3A O 0.26304(12) 0.88186(11) 0.44314(9) 0.0210(3) Uani 1 1 d . . . . .
O4A O 0.07012(12) 0.92188(11) 0.41120(9) 0.0215(3) Uani 1 1 d . . . . .
O5A O -0.15232(14) 0.59385(12) -0.05976(9) 0.0294(3) Uani 1 1 d . . . . .
O6A O -0.12611(13) 0.78505(11) 0.01691(9) 0.0251(3) Uani 1 1 d . . . . .
N1A N 0.12655(13) 0.61133(12) 0.41771(10) 0.0134(3) Uani 1 1 d . . . . .
N2A N 0.08259(14) 0.66385(13) 0.49903(10) 0.0161(3) Uani 1 1 d . . . . .
N3A N 0.29975(15) 0.52431(13) 0.39311(11) 0.0155(3) Uani 1 1 d . . . . .
N4A N 0.13982(14) 0.85857(12) 0.39268(10) 0.0157(3) Uani 1 1 d . . . . .
N45A N -0.11258(14) 0.68260(13) 0.01849(10) 0.0179(3) Uani 1 1 d . . . . .
C1A C 0.23903(16) 0.57839(14) 0.45587(12) 0.0130(3) Uani 1 1 d . . . . .
C2A C 0.26806(16) 0.60834(14) 0.56572(12) 0.0141(3) Uani 1 1 d . . . . .
C3A C 0.16775(17) 0.65953(15) 0.58567(12) 0.0146(3) Uani 1 1 d . . . . .
H3AA H 0.1624 0.6880 0.6548 0.018 Uiso 1 1 calc R U . . .
C4A C 0.38690(16) 0.59859(14) 0.63899(12) 0.0141(3) Uani 1 1 d . . . . .
C5A C 0.51712(18) 0.64524(17) 0.82096(12) 0.0206(4) Uani 1 1 d . . . . .
H5AA H 0.6103 0.7133 0.8260 0.025 Uiso 1 1 calc R U . . .
H5AB H 0.5235 0.5599 0.8040 0.025 Uiso 1 1 calc R U . . .
C6A C 0.4789(2) 0.6627(2) 0.92330(14) 0.0313(4) Uani 1 1 d . . . . .
H6AA H 0.5560 0.6645 0.9815 0.047 Uiso 1 1 calc R U . . .
H6AB H 0.3906 0.5907 0.9192 0.047 Uiso 1 1 calc R U . . .
H6AC H 0.4650 0.7442 0.9361 0.047 Uiso 1 1 calc R U . . .
C7A C 0.07537(16) 0.62749(15) 0.31507(12) 0.0136(3) Uani 1 1 d . . . . .
C8A C 0.07409(16) 0.74738(14) 0.30190(12) 0.0134(3) Uani 1 1 d . . . . .
C9A C 0.01325(16) 0.76779(15) 0.20635(12) 0.0143(3) Uani 1 1 d . . . . .
H9AA H 0.0106 0.8495 0.1996 0.017 Uiso 1 1 calc R U . . .
C10A C -0.04366(16) 0.66349(15) 0.12090(12) 0.0145(3) Uani 1 1 d . . . . .
C11A C -0.04161(17) 0.54385(15) 0.12897(12) 0.0159(3) Uani 1 1 d . . . . .
H11A H -0.0805 0.4746 0.0681 0.019 Uiso 1 1 calc R U . . .
C12A C 0.01779(16) 0.52556(15) 0.22691(12) 0.0148(3) Uani 1 1 d . . . . .
H12A H 0.0190 0.4434 0.2335 0.018 Uiso 1 1 calc R U . . .
O1B O 0.62337(13) -0.04029(11) 0.85685(9) 0.0246(3) Uani 1 1 d . . . . .
O2B O 0.77378(12) 0.14811(11) 0.97142(8) 0.0207(3) Uani 1 1 d . . . . .
O3B O 0.27419(13) 0.22010(12) 0.76208(9) 0.0241(3) Uani 1 1 d . . . . .
O4B O 0.23247(12) 0.37963(10) 0.70824(9) 0.0190(3) Uani 1 1 d . . . . .
O5B O 0.13212(16) 0.14297(18) 0.22789(10) 0.0509(5) Uani 1 1 d . . . . .
O6B O 0.03678(13) 0.24846(12) 0.31365(9) 0.0239(3) Uani 1 1 d . . . . .
N1B N 0.49973(13) 0.20827(12) 0.68815(10) 0.0131(3) Uani 1 1 d . . . . .
N2B N 0.58546(14) 0.32484(12) 0.76053(10) 0.0166(3) Uani 1 1 d . . . . .
N3B N 0.44165(16) -0.01846(13) 0.66908(11) 0.0180(3) Uani 1 1 d . . . . .
N4B N 0.26587(14) 0.28620(12) 0.69668(10) 0.0150(3) Uani 1 1 d . . . . .
N5B N 0.12426(15) 0.20032(14) 0.30974(10) 0.0200(3) Uani 1 1 d . . . . .
C1B C 0.51512(16) 0.10575(15) 0.72277(11) 0.0129(3) Uani 1 1 d . . . . .
C2B C 0.61940(16) 0.15587(15) 0.82004(12) 0.0140(3) Uani 1 1 d . . . . .
C3B C 0.65598(17) 0.29028(15) 0.83772(12) 0.0158(3) Uani 1 1 d . . . . .
H3BA H 0.7246 0.3499 0.8992 0.019 Uiso 1 1 calc R U . . .
C4B C 0.66949(17) 0.07700(15) 0.88266(12) 0.0159(4) Uani 1 1 d . . . . .
C5B C 0.82345(19) 0.07556(18) 1.04327(14) 0.0268(4) Uani 1 1 d . . . . .
H5BA H 0.9224 0.1286 1.0866 0.032 Uiso 1 1 calc R U . . .
H5BB H 0.8234 -0.0038 1.0015 0.032 Uiso 1 1 calc R U . . .
C6B C 0.7292(2) 0.0400(2) 1.11439(15) 0.0362(5) Uani 1 1 d . . . . .
H6BA H 0.7691 -0.0007 1.1666 0.054 Uiso 1 1 calc R U . . .
H6BB H 0.6338 -0.0205 1.0721 0.054 Uiso 1 1 calc R U . . .
H6BC H 0.7227 0.1180 1.1511 0.054 Uiso 1 1 calc R U . . .
C7B C 0.40450(16) 0.20743(14) 0.59332(12) 0.0130(3) Uani 1 1 d . . . . .
C8B C 0.29340(16) 0.24827(14) 0.59539(12) 0.0130(3) Uani 1 1 d . . . . .
C9B C 0.20310(16) 0.25222(14) 0.50396(12) 0.0138(3) Uani 1 1 d . . . . .
H9BA H 0.1299 0.2838 0.5061 0.017 Uiso 1 1 calc R U . . .
C10B C 0.22502(16) 0.20789(15) 0.40937(12) 0.0141(3) Uani 1 1 d . . . . .
C11B C 0.33401(17) 0.16664(14) 0.40318(12) 0.0150(3) Uani 1 1 d . . . . .
H11B H 0.3460 0.1377 0.3365 0.018 Uiso 1 1 calc R U . . .
C12B C 0.42538(16) 0.16853(14) 0.49657(12) 0.0140(3) Uani 1 1 d . . . . .
H12B H 0.5028 0.1430 0.4943 0.017 Uiso 1 1 calc R U . . .
H2NB H 0.445(2) -0.0750(19) 0.7051(15) 0.028(5) Uiso 1 1 d . . . . .
H2NA H 0.372(2) 0.5083(17) 0.4273(15) 0.025(5) Uiso 1 1 d . . . . .
H1NA H 0.302(2) 0.5449(18) 0.3325(17) 0.031(5) Uiso 1 1 d . . . . .
H1NB H 0.364(2) -0.0380(18) 0.6162(16) 0.026(5) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C4A O2A C5A 117.08(12) . .
C1A N1A N2A 112.04(12) . .
C1A N1A C7A 128.74(13) . .
N2A N1A C7A 117.31(12) . .
C3A N2A N1A 103.87(12) . .
C1A N3A H2NA 114.6(12) . .
C1A N3A H1NA 118.7(13) . .
H2NA N3A H1NA 118.1(18) . .
O4A N4A O3A 125.13(13) . .
O4A N4A C8A 118.03(13) . .
O3A N4A C8A 116.83(12) . .
O6A N45A O5A 124.32(13) . .
O6A N45A C10A 118.04(13) . .
O5A N45A C10A 117.63(13) . .
N3A C1A N1A 123.39(14) . .
N3A C1A C2A 130.67(14) . .
N1A C1A C2A 105.91(13) . .
C1A C2A C3A 105.04(13) . .
C1A C2A C4A 124.80(14) . .
C3A C2A C4A 129.90(14) . .
N2A C3A C2A 113.13(14) . .
N2A C3A H3AA 123.4 . .
C2A C3A H3AA 123.4 . .
O1A C4A O2A 123.94(14) . .
O1A C4A C2A 123.81(14) . .
O2A C4A C2A 112.23(13) . .
O2A C5A C6A 106.72(13) . .
O2A C5A H5AA 110.4 . .
C6A C5A H5AA 110.4 . .
O2A C5A H5AB 110.4 . .
C6A C5A H5AB 110.4 . .
H5AA C5A H5AB 108.6 . .
C5A C6A H6AA 109.5 . .
C5A C6A H6AB 109.5 . .
H6AA C6A H6AB 109.5 . .
C5A C6A H6AC 109.5 . .
H6AA C6A H6AC 109.5 . .
H6AB C6A H6AC 109.5 . .
C12A C7A C8A 118.38(14) . .
C12A C7A N1A 122.01(14) . .
C8A C7A N1A 119.49(13) . .
C9A C8A C7A 123.05(14) . .
C9A C8A N4A 117.24(13) . .
C7A C8A N4A 119.71(13) . .
C8A C9A C10A 116.57(14) . .
C8A C9A H9AA 121.7 . .
C10A C9A H9AA 121.7 . .
C11A C10A C9A 122.68(14) . .
C11A C10A N45A 119.95(14) . .
C9A C10A N45A 117.33(13) . .
C10A C11A C12A 119.39(14) . .
C10A C11A H11A 120.3 . .
C12A C11A H11A 120.3 . .
C7A C12A C11A 119.87(14) . .
C7A C12A H12A 120.1 . .
C11A C12A H12A 120.1 . .
C4B O2B C5B 115.96(13) . .
C1B N1B N2B 112.35(12) . .
C1B N1B C7B 127.74(13) . .
N2B N1B C7B 119.82(12) . .
C3B N2B N1B 103.68(12) . .
C1B N3B H2NB 115.3(13) . .
C1B N3B H1NB 119.3(12) . .
H2NB N3B H1NB 118.1(18) . .
O4B N4B O3B 124.79(13) . .
O4B N4B C8B 117.31(12) . .
O3B N4B C8B 117.87(12) . .
O6B N5B O5B 123.96(14) . .
O6B N5B C10B 118.72(13) . .
O5B N5B C10B 117.30(13) . .
N3B C1B N1B 124.32(14) . .
N3B C1B C2B 129.49(14) . .
N1B C1B C2B 106.19(13) . .
C1B C2B C3B 104.65(13) . .
C1B C2B C4B 123.63(14) . .
C3B C2B C4B 131.72(14) . .
N2B C3B C2B 113.07(14) . .
N2B C3B H3BA 123.5 . .
C2B C3B H3BA 123.5 . .
O1B C4B O2B 124.10(14) . .
O1B C4B C2B 123.48(14) . .
O2B C4B C2B 112.41(14) . .
O2B C5B C6B 110.45(14) . .
O2B C5B H5BA 109.6 . .
C6B C5B H5BA 109.6 . .
O2B C5B H5BB 109.6 . .
C6B C5B H5BB 109.6 . .
H5BA C5B H5BB 108.1 . .
C5B C6B H6BA 109.5 . .
C5B C6B H6BB 109.5 . .
H6BA C6B H6BB 109.5 . .
C5B C6B H6BC 109.5 . .
H6BA C6B H6BC 109.5 . .
H6BB C6B H6BC 109.5 . .
C12B C7B C8B 119.08(13) . .
C12B C7B N1B 119.29(14) . .
C8B C7B N1B 121.60(14) . .
C9B C8B C7B 122.19(14) . .
C9B C8B N4B 117.52(13) . .
C7B C8B N4B 120.28(13) . .
C10B C9B C8B 116.47(14) . .
C10B C9B H9BA 121.8 . .
C8B C9B H9BA 121.8 . .
C11B C10B C9B 123.45(14) . .
C11B C10B N5B 118.14(14) . .
C9B C10B N5B 118.38(14) . .
C10B C11B C12B 118.34(14) . .
C10B C11B H11B 120.8 . .
C12B C11B H11B 120.8 . .
C7B C12B C11B 120.38(14) . .
C7B C12B H12B 119.8 . .
C11B C12B H12B 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C4A 1.2208(19) .
O2A C4A 1.3387(19) .
O2A C5A 1.4617(18) .
O3A N4A 1.2312(17) .
O4A N4A 1.2193(17) .
O5A N45A 1.2285(17) .
O6A N45A 1.2177(17) .
N1A C1A 1.3654(19) .
N1A N2A 1.3964(18) .
N1A C7A 1.4120(19) .
N2A C3A 1.311(2) .
N3A C1A 1.349(2) .
N3A H2NA 0.88(2) .
N3A H1NA 0.87(2) .
N4A C8A 1.467(2) .
N45A C10A 1.4749(19) .
C1A C2A 1.392(2) .
C2A C3A 1.410(2) .
C2A C4A 1.448(2) .
C3A H3AA 0.9500 .
C5A C6A 1.500(2) .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
C6A H6AA 0.9800 .
C6A H6AB 0.9800 .
C6A H6AC 0.9800 .
C7A C12A 1.386(2) .
C7A C8A 1.395(2) .
C8A C9A 1.377(2) .
C9A C10A 1.380(2) .
C9A H9AA 0.9500 .
C10A C11A 1.380(2) .
C11A C12A 1.389(2) .
C11A H11A 0.9500 .
C12A H12A 0.9500 .
O1B C4B 1.2163(19) .
O2B C4B 1.3461(19) .
O2B C5B 1.4632(19) .
O3B N4B 1.2266(16) .
O4B N4B 1.2229(16) .
O5B N5B 1.2211(18) .
O6B N5B 1.2176(17) .
N1B C1B 1.3498(19) .
N1B N2B 1.3942(18) .
N1B C7B 1.4224(19) .
N2B C3B 1.313(2) .
N3B C1B 1.352(2) .
N3B H2NB 0.85(2) .
N3B H1NB 0.89(2) .
N4B C8B 1.4706(19) .
N5B C10B 1.4731(19) .
C1B C2B 1.395(2) .
C2B C3B 1.408(2) .
C2B C4B 1.447(2) .
C3B H3BA 0.9500 .
C5B C6B 1.495(3) .
C5B H5BA 0.9900 .
C5B H5BB 0.9900 .
C6B H6BA 0.9800 .
C6B H6BB 0.9800 .
C6B H6BC 0.9800 .
C7B C12B 1.385(2) .
C7B C8B 1.389(2) .
C8B C9B 1.383(2) .
C9B C10B 1.381(2) .
C9B H9BA 0.9500 .
C10B C11B 1.380(2) .
C11B C12B 1.384(2) .
C11B H11B 0.9500 .
C12B H12B 0.9500 .
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
C1A N1A N2A C3A -1.22(17) . . . .
C7A N1A N2A C3A -166.91(13) . . . .
N2A N1A C1A N3A 179.15(14) . . . .
C7A N1A C1A N3A -17.2(2) . . . .
N2A N1A C1A C2A 1.01(17) . . . .
C7A N1A C1A C2A 164.64(14) . . . .
N3A C1A C2A C3A -178.34(16) . . . .
N1A C1A C2A C3A -0.38(16) . . . .
N3A C1A C2A C4A 7.2(3) . . . .
N1A C1A C2A C4A -174.88(14) . . . .
N1A N2A C3A C2A 0.96(18) . . . .
C1A C2A C3A N2A -0.39(18) . . . .
C4A C2A C3A N2A 173.72(15) . . . .
C5A O2A C4A O1A -4.6(2) . . . .
C5A O2A C4A C2A 177.25(13) . . . .
C1A C2A C4A O1A -9.2(3) . . . .
C3A C2A C4A O1A 177.76(15) . . . .
C1A C2A C4A O2A 169.01(14) . . . .
C3A C2A C4A O2A -4.1(2) . . . .
C4A O2A C5A C6A -157.15(14) . . . .
C1A N1A C7A C12A 65.0(2) . . . .
N2A N1A C7A C12A -132.09(15) . . . .
C1A N1A C7A C8A -119.04(17) . . . .
N2A N1A C7A C8A 43.87(19) . . . .
C12A C7A C8A C9A 2.7(2) . . . .
N1A C7A C8A C9A -173.42(14) . . . .
C12A C7A C8A N4A -177.32(14) . . . .
N1A C7A C8A N4A 6.6(2) . . . .
O4A N4A C8A C9A 50.37(19) . . . .
O3A N4A C8A C9A -128.28(15) . . . .
O4A N4A C8A C7A -129.63(15) . . . .
O3A N4A C8A C7A 51.7(2) . . . .
C7A C8A C9A C10A -2.2(2) . . . .
N4A C8A C9A C10A 177.78(14) . . . .
C8A C9A C10A C11A 0.3(2) . . . .
C8A C9A C10A N45A 178.46(13) . . . .
O6A N45A C10A C11A 172.12(14) . . . .
O5A N45A C10A C11A -8.0(2) . . . .
O6A N45A C10A C9A -6.1(2) . . . .
O5A N45A C10A C9A 173.78(14) . . . .
C9A C10A C11A C12A 1.0(2) . . . .
N45A C10A C11A C12A -177.05(14) . . . .
C8A C7A C12A C11A -1.2(2) . . . .
N1A C7A C12A C11A 174.81(13) . . . .
C10A C11A C12A C7A -0.6(2) . . . .
C1B N1B N2B C3B 1.98(17) . . . .
C7B N1B N2B C3B 178.79(14) . . . .
N2B N1B C1B N3B 178.23(14) . . . .
C7B N1B C1B N3B 1.7(2) . . . .
N2B N1B C1B C2B -2.48(17) . . . .
C7B N1B C1B C2B -178.98(14) . . . .
N3B C1B C2B C3B -178.86(16) . . . .
N1B C1B C2B C3B 1.90(17) . . . .
N3B C1B C2B C4B 0.5(3) . . . .
N1B C1B C2B C4B -178.71(14) . . . .
N1B N2B C3B C2B -0.67(17) . . . .
C1B C2B C3B N2B -0.76(19) . . . .
C4B C2B C3B N2B 179.92(16) . . . .
C5B O2B C4B O1B -5.2(2) . . . .
C5B O2B C4B C2B 175.73(13) . . . .
C1B C2B C4B O1B -1.3(3) . . . .
C3B C2B C4B O1B 177.95(16) . . . .
C1B C2B C4B O2B 177.84(14) . . . .
C3B C2B C4B O2B -2.9(2) . . . .
C4B O2B C5B C6B -84.11(19) . . . .
C1B N1B C7B C12B -68.2(2) . . . .
N2B N1B C7B C12B 115.55(16) . . . .
C1B N1B C7B C8B 113.74(18) . . . .
N2B N1B C7B C8B -62.5(2) . . . .
C12B C7B C8B C9B -0.4(2) . . . .
N1B C7B C8B C9B 177.69(13) . . . .
C12B C7B C8B N4B 178.06(13) . . . .
N1B C7B C8B N4B -3.9(2) . . . .
O4B N4B C8B C9B -41.01(19) . . . .
O3B N4B C8B C9B 137.05(15) . . . .
O4B N4B C8B C7B 140.46(14) . . . .
O3B N4B C8B C7B -41.5(2) . . . .
C7B C8B C9B C10B 2.8(2) . . . .
N4B C8B C9B C10B -175.75(13) . . . .
C8B C9B C10B C11B -2.9(2) . . . .
C8B C9B C10B N5B 175.10(13) . . . .
O6B N5B C10B C11B -172.56(14) . . . .
O5B N5B C10B C11B 9.0(2) . . . .
O6B N5B C10B C9B 9.3(2) . . . .
O5B N5B C10B C9B -169.10(16) . . . .
C9B C10B C11B C12B 0.7(2) . . . .
N5B C10B C11B C12B -177.35(13) . . . .
C8B C7B C12B C11B -2.0(2) . . . .
N1B C7B C12B C11B 179.87(13) . . . .
C10B C11B C12B C7B 1.9(2) . . . .
