#------------------------------------------------------------------------------
#$Date: 2021-05-15 07:51:42 +0300 (Sat, 15 May 2021) $
#$Revision: 265248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243836.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243836
loop_
_publ_author_name
'Tojiboev, Akmaljon'
'Okmanov, Rasul'
'Englert, Ulli'
'Wang, Ruimin'
'Pan, Fangfang'
'Turgunov, Kambarali'
'Tashkhodjaev, Bakhodir'
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 bis(6,7,8,9-tetrahydro-11H-pyrido[2,1-b]quinazolin-5-ium)
 tetrachloridozincate
;
_journal_coeditor_code           JQ2006
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              629
_journal_page_last               633
_journal_paper_doi               10.1107/S2056989021004989
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '(C12 H15 N2)2 [Zn Cl4]'
_chemical_formula_moiety         '2(C12 H15 N2 +), Cl4 Zn 2-'
_chemical_formula_sum            'C24 H30 Cl4 N4 Zn'
_chemical_formula_weight         581.69
_chemical_name_systematic
;
Bis(6,7,8,9-tetrahydro-11H-pyrido[2,1-b]quinazolin-5-ium)
tetrachloridozincate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.642(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2910(13)
_cell_length_b                   15.682(2)
_cell_length_c                   17.275(2)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.46
_cell_measurement_theta_min      2.37
_cell_volume                     2504.8(6)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            170944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         54.792
_diffrn_reflns_theta_min         1.758
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.536
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         31478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0473
_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)+(0.0465P)²+0.1208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                21664
_reflns_number_total             31478
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jq2006sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2504.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243836
_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   0.674
_shelx_estimated_absorpt_t_max   0.735
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.40341(2) 0.23046(2) 0.17943(2) 0.01331(2) Uani d 1 . .
Cl Cl1 0.22695(2) 0.31275(2) 0.22716(2) 0.01745(3) Uani d 1 . .
N N1A 0.16789(8) 0.13353(5) -0.01919(5) 0.01731(11) Uani d 1 . .
H H1A 0.233(2) 0.1607(14) 0.0126(12) 0.033(5) Uiso d 1 . .
N N1B 0.38700(8) -0.02546(4) 0.36997(4) 0.01498(9) Uani d 1 . .
H H1B 0.344(2) -0.0665(13) 0.3479(11) 0.027(5) Uiso d 1 . .
Cl Cl2 0.40142(3) 0.27504(2) 0.05329(2) 0.01999(4) Uani d 1 . .
C C2A 0.20841(8) 0.09703(5) -0.08356(5) 0.01372(9) Uani d 1 . .
C C2B 0.31376(8) 0.04719(5) 0.37362(4) 0.01304(9) Uani d 1 . .
Cl Cl3 0.33617(3) 0.09149(2) 0.17498(2) 0.01962(4) Uani d 1 . .
N N3A 0.11462(7) 0.05870(4) -0.13348(4) 0.01329(8) Uani d 1 . .
N N3B 0.37680(8) 0.11694(4) 0.40176(4) 0.01312(8) Uani d 1 . .
Cl Cl4 0.61489(3) 0.24837(2) 0.25278(2) 0.02103(4) Uani d 1 . .
C C4A -0.04199(9) 0.06077(6) -0.12794(5) 0.01591(11) Uani d 1 . .
H H4AA -0.081466 0.002500 -0.136382 0.019 Uiso calc 1 . .
H H4AB -0.088035 0.097703 -0.169781 0.019 Uiso calc 1 . .
C C4B 0.53321(9) 0.12358(5) 0.42526(5) 0.01502(10) Uani d 1 . .
H H4BA 0.548031 0.145493 0.479203 0.018 Uiso calc 1 . .
H H4BB 0.576081 0.165215 0.391071 0.018 Uiso calc 1 . .
C C4AA -0.08071(8) 0.09313(5) -0.05096(4) 0.01320(9) Uani d 1 . .
C C4AB 0.61022(8) 0.04003(5) 0.42109(4) 0.01289(9) Uani d 1 . .
C C5A -0.22295(9) 0.09044(5) -0.03207(5) 0.01629(11) Uani d 1 . .
H H5AA -0.295685 0.064510 -0.066819 0.020 Uiso calc 1 . .
C C5B 0.75850(9) 0.03353(5) 0.44269(5) 0.01662(11) Uani d 1 . .
H H5BA 0.811468 0.082125 0.462049 0.020 Uiso calc 1 . .
C C6A -0.25917(10) 0.12560(6) 0.03755(6) 0.01813(12) Uani d 1 . .
H H6AA -0.356791 0.124795 0.049536 0.022 Uiso calc 1 . .
C C6B 0.82907(10) -0.04420(6) 0.43590(5) 0.01798(12) Uani d 1 . .
H H6BA 0.929998 -0.048320 0.450822 0.022 Uiso calc 1 . .
C C7A -0.15242(10) 0.16192(6) 0.08958(5) 0.01727(11) Uani d 1 . .
H H7AA -0.177180 0.185134 0.137308 0.021 Uiso calc 1 . .
C C7B 0.75264(10) -0.11583(5) 0.40740(5) 0.01668(11) Uani d 1 . .
H H7BA 0.801428 -0.168535 0.402655 0.020 Uiso calc 1 . .
C C8A -0.00940(10) 0.16428(5) 0.07178(5) 0.01643(11) Uani d 1 . .
H H8AA 0.063845 0.188750 0.107176 0.020 Uiso calc 1 . .
C C8B 0.60526(9) -0.11006(5) 0.38597(5) 0.01506(10) Uani d 1 . .
H H8BA 0.552357 -0.158681 0.366592 0.018 Uiso calc 1 . .
C C8AA 0.02476(8) 0.13018(5) 0.00118(5) 0.01397(10) Uani d 1 . .
C C8AB 0.53532(8) -0.03207(5) 0.39314(4) 0.01263(9) Uani d 1 . .
C C9A 0.36640(9) 0.09994(6) -0.09460(6) 0.01879(13) Uani d 1 . .
H H9AA 0.417435 0.055347 -0.061905 0.023 Uiso calc 1 . .
H H9AB 0.406030 0.155936 -0.076687 0.023 Uiso calc 1 . .
C C9B 0.15598(9) 0.04381(6) 0.34654(5) 0.01737(11) Uani d 1 . .
H H9BA 0.104080 0.016581 0.387400 0.021 Uiso calc 1 . .
H H9BB 0.141921 0.007614 0.299452 0.021 Uiso calc 1 . .
C C10A 0.39598(10) 0.08639(6) -0.17905(6) 0.01922(13) Uani d 1 . .
H H10A 0.364050 0.136876 -0.210599 0.023 Uiso calc 1 . .
H H10B 0.500890 0.078255 -0.182272 0.023 Uiso calc 1 . .
C C10B 0.08950(10) 0.13131(6) 0.32782(5) 0.01831(12) Uani d 1 . .
H H10C 0.120478 0.152492 0.278085 0.022 Uiso calc 1 . .
H H10D -0.017322 0.126944 0.322279 0.022 Uiso calc 1 . .
C C11A 0.31331(10) 0.00783(6) -0.20972(5) 0.01870(12) Uani d 1 . .
H H11A 0.334131 -0.003545 -0.263874 0.022 Uiso calc 1 . .
H H11B 0.344925 -0.042305 -0.177597 0.022 Uiso calc 1 . .
C C11B 0.13845(11) 0.19299(6) 0.39317(6) 0.01927(13) Uani d 1 . .
H H11C 0.096932 0.250072 0.380703 0.023 Uiso calc 1 . .
H H11D 0.101903 0.173279 0.442051 0.023 Uiso calc 1 . .
C C12A 0.15251(10) 0.02154(6) -0.20731(5) 0.01692(11) Uani d 1 . .
H H12A 0.116845 0.059773 -0.250607 0.020 Uiso calc 1 . .
H H12B 0.102340 -0.033882 -0.215627 0.020 Uiso calc 1 . .
C C12B 0.30183(10) 0.19950(5) 0.40475(5) 0.01622(11) Uani d 1 . .
H H12C 0.334665 0.237291 0.364075 0.019 Uiso calc 1 . .
H H12D 0.330136 0.226467 0.455799 0.019 Uiso calc 1 . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl4 Zn1 Cl3 . . 111.219(10) yes
Cl4 Zn1 Cl2 . . 115.057(11) yes
Cl3 Zn1 Cl2 . . 106.573(10) yes
Cl4 Zn1 Cl1 . . 109.994(13) yes
Cl3 Zn1 Cl1 . . 110.340(12) yes
Cl2 Zn1 Cl1 . . 103.331(11) yes
C2A N1A C8AA . . 122.76(7) ?
C2A N1A H1A . . 119.3(14) ?
C8AA N1A H1A . . 117.9(14) ?
C2B N1B C8AB . . 122.87(6) ?
C2B N1B H1B . . 117.3(14) ?
C8AB N1B H1B . . 119.4(14) ?
N3A C2A N1A . . 121.36(7) ?
N3A C2A C9A . . 121.75(7) ?
N1A C2A C9A . . 116.87(7) ?
N3B C2B N1B . . 121.29(7) ?
N3B C2B C9B . . 122.27(7) ?
N1B C2B C9B . . 116.41(7) ?
C2A N3A C4A . . 123.12(7) ?
C2A N3A C12A . . 123.38(7) ?
C4A N3A C12A . . 112.78(6) ?
C2B N3B C12B . . 123.39(7) ?
C2B N3B C4B . . 123.61(7) ?
C12B N3B C4B . . 112.65(6) ?
N3A C4A C4AA . . 113.01(6) ?
N3A C4A H4AA . . 109.0 ?
C4AA C4A H4AA . . 109.0 ?
N3A C4A H4AB . . 109.0 ?
C4AA C4A H4AB . . 109.0 ?
H4AA C4A H4AB . . 107.8 ?
N3B C4B C4AB . . 112.81(6) ?
N3B C4B H4BA . . 109.0 ?
C4AB C4B H4BA . . 109.0 ?
N3B C4B H4BB . . 109.0 ?
C4AB C4B H4BB . . 109.0 ?
H4BA C4B H4BB . . 107.8 ?
C8AA C4AA C5A . . 119.02(7) ?
C8AA C4AA C4A . . 120.02(7) ?
C5A C4AA C4A . . 120.88(7) ?
C8AB C4AB C5B . . 118.77(7) ?
C8AB C4AB C4B . . 120.22(7) ?
C5B C4AB C4B . . 120.99(7) ?
C4AA C5A C6A . . 120.35(8) ?
C4AA C5A H5AA . . 119.8 ?
C6A C5A H5AA . . 119.8 ?
C6B C5B C4AB . . 120.10(8) ?
C6B C5B H5BA . . 120.0 ?
C4AB C5B H5BA . . 120.0 ?
C7A C6A C5A . . 120.09(8) ?
C7A C6A H6AA . . 120.0 ?
C5A C6A H6AA . . 120.0 ?
C7B C6B C5B . . 120.48(8) ?
C7B C6B H6BA . . 119.8 ?
C5B C6B H6BA . . 119.8 ?
C6A C7A C8A . . 120.15(8) ?
C6A C7A H7AA . . 119.9 ?
C8A C7A H7AA . . 119.9 ?
C8B C7B C6B . . 119.85(8) ?
C8B C7B H7BA . . 120.1 ?
C6B C7B H7BA . . 120.1 ?
C7A C8A C8AA . . 119.08(8) ?
C7A C8A H8AA . . 120.5 ?
C8AA C8A H8AA . . 120.5 ?
C7B C8B C8AB . . 119.32(7) ?
C7B C8B H8BA . . 120.3 ?
C8AB C8B H8BA . . 120.3 ?
C4AA C8AA C8A . . 121.28(7) ?
C4AA C8AA N1A . . 118.41(7) ?
C8A C8AA N1A . . 120.31(7) ?
C4AB C8AB C8B . . 121.48(7) ?
C4AB C8AB N1B . . 118.97(7) ?
C8B C8AB N1B . . 119.53(7) ?
C2A C9A C10A . . 112.83(7) ?
C2A C9A H9AA . . 109.0 ?
C10A C9A H9AA . . 109.0 ?
C2A C9A H9AB . . 109.0 ?
C10A C9A H9AB . . 109.0 ?
H9AA C9A H9AB . . 107.8 ?
C2B C9B C10B . . 113.48(7) ?
C2B C9B H9BA . . 108.9 ?
C10B C9B H9BA . . 108.9 ?
C2B C9B H9BB . . 108.9 ?
C10B C9B H9BB . . 108.9 ?
H9BA C9B H9BB . . 107.7 ?
C11A C10A C9A . . 108.29(7) ?
C11A C10A H10A . . 110.0 ?
C9A C10A H10A . . 110.0 ?
C11A C10A H10B . . 110.0 ?
C9A C10A H10B . . 110.0 ?
H10A C10A H10B . . 108.4 ?
C11B C10B C9B . . 109.21(7) ?
C11B C10B H10C . . 109.8 ?
C9B C10B H10C . . 109.8 ?
C11B C10B H10D . . 109.8 ?
C9B C10B H10D . . 109.8 ?
H10C C10B H10D . . 108.3 ?
C12A C11A C10A . . 109.98(7) ?
C12A C11A H11A . . 109.7 ?
C10A C11A H11A . . 109.7 ?
C12A C11A H11B . . 109.7 ?
C10A C11A H11B . . 109.7 ?
H11A C11A H11B . . 108.2 ?
C12B C11B C10B . . 111.30(7) ?
C12B C11B H11C . . 109.4 ?
C10B C11B H11C . . 109.4 ?
C12B C11B H11D . . 109.4 ?
C10B C11B H11D . . 109.4 ?
H11C C11B H11D . . 108.0 ?
N3A C12A C11A . . 113.56(7) ?
N3A C12A H12A . . 108.9 ?
C11A C12A H12A . . 108.9 ?
N3A C12A H12B . . 108.9 ?
C11A C12A H12B . . 108.9 ?
H12A C12A H12B . . 107.7 ?
N3B C12B C11B . . 114.03(7) ?
N3B C12B H12C . . 108.7 ?
C11B C12B H12C . . 108.7 ?
N3B C12B H12D . . 108.7 ?
C11B C12B H12D . . 108.7 ?
H12C C12B H12D . . 107.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 Cl4 . 2.2484(3) yes
Zn1 Cl3 . 2.2664(4) yes
Zn1 Cl2 . 2.2868(4) yes
Zn1 Cl1 . 2.3019(3) yes
N1A C2A . 1.3373(11) yes
N1A C8AA . 1.4096(11) ?
N1A H1A . 0.89(2) ?
N1B C2B . 1.3317(10) yes
N1B C8AB . 1.4005(10) ?
N1B H1B . 0.83(2) ?
C2A N3A . 1.3102(10) yes
C2A C9A . 1.4994(12) ?
C2B N3B . 1.3114(9) yes
C2B C9B . 1.4952(12) ?
N3A C4A . 1.4680(11) ?
N3A C12A . 1.4759(11) ?
N3B C12B . 1.4735(10) ?
N3B C4B . 1.4735(11) ?
C4A C4AA . 1.4998(11) ?
C4A H4AA . 0.9900 ?
C4A H4AB . 0.9900 ?
C4B C4AB . 1.4981(11) ?
C4B H4BA . 0.9900 ?
C4B H4BB . 0.9900 ?
C4AA C8AA . 1.3912(11) ?
C4AA C5A . 1.3927(11) ?
C4AB C8AB . 1.3891(10) ?
C4AB C5B . 1.3951(12) ?
C5A C6A . 1.3941(13) ?
C5A H5AA . 0.9500 ?
C5B C6B . 1.3944(13) ?
C5B H5BA . 0.9500 ?
C6A C7A . 1.3930(14) ?
C6A H6AA . 0.9500 ?
C6B C7B . 1.3928(13) ?
C6B H6BA . 0.9500 ?
C7A C8A . 1.3936(13) ?
C7A H7AA . 0.9500 ?
C7B C8B . 1.3858(12) ?
C7B H7BA . 0.9500 ?
C8A C8AA . 1.3965(11) ?
C8A H8AA . 0.9500 ?
C8B C8AB . 1.3962(11) ?
C8B H8BA . 0.9500 ?
C9A C10A . 1.5257(14) ?
C9A H9AA . 0.9900 ?
C9A H9AB . 0.9900 ?
C9B C10B . 1.5262(13) ?
C9B H9BA . 0.9900 ?
C9B H9BB . 0.9900 ?
C10A C11A . 1.5193(14) ?
C10A H10A . 0.9900 ?
C10A H10B . 0.9900 ?
C10B C11B . 1.5218(13) ?
C10B H10C . 0.9900 ?
C10B H10D . 0.9900 ?
C11A C12A . 1.5140(13) ?
C11A H11A . 0.9900 ?
C11A H11B . 0.9900 ?
C11B C12B . 1.5149(14) ?
C11B H11C . 0.9900 ?
C11B H11D . 0.9900 ?
C12A H12A . 0.9900 ?
C12A H12B . 0.9900 ?
C12B H12C . 0.9900 ?
C12B H12D . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1A H1A Cl2 . 0.89(2) 2.44(2) 3.2659(8) 155.9(19) yes
N1B H1B Cl1 2_545 0.83(2) 2.352(19) 3.1661(7) 166.6(18) yes
C11A H11A Cg9 3_655 0.99 2.67 3.5718(10) 151 yes
C12B H12D Cg3 4_666 0.99 2.57 3.4002(10) 142 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8AA N1A C2A N3A . . . . 2.92(13) ?
C8AA N1A C2A C9A . . . . -175.40(8) ?
C8AB N1B C2B N3B . . . . -2.13(12) ?
C8AB N1B C2B C9B . . . . 179.87(7) ?
N1A C2A N3A C4A . . . . 7.04(12) ?
C9A C2A N3A C4A . . . . -174.72(8) ?
N1A C2A N3A C12A . . . . 176.62(8) ?
C9A C2A N3A C12A . . . . -5.15(12) ?
N1B C2B N3B C12B . . . . 177.97(7) ?
C9B C2B N3B C12B . . . . -4.15(12) ?
N1B C2B N3B C4B . . . . 5.30(12) ?
C9B C2B N3B C4B . . . . -176.82(7) ?
C2A N3A C4A C4AA . . . . -13.21(11) ?
C12A N3A C4A C4AA . . . . 176.22(7) ?
C2B N3B C4B C4AB . . . . -5.72(11) ?
C12B N3B C4B C4AB . . . . -179.08(7) ?
N3A C4A C4AA C8AA . . . . 10.43(11) ?
N3A C4A C4AA C5A . . . . -172.68(7) ?
N3B C4B C4AB C8AB . . . . 3.35(10) ?
N3B C4B C4AB C5B . . . . -178.68(7) ?
C8AA C4AA C5A C6A . . . . 0.99(12) ?
C4A C4AA C5A C6A . . . . -175.93(8) ?
C8AB C4AB C5B C6B . . . . 0.16(12) ?
C4B C4AB C5B C6B . . . . -177.84(8) ?
C4AA C5A C6A C7A . . . . -1.52(13) ?
C4AB C5B C6B C7B . . . . 0.17(14) ?
C5A C6A C7A C8A . . . . 0.87(13) ?
C5B C6B C7B C8B . . . . -0.33(14) ?
C6A C7A C8A C8AA . . . . 0.29(13) ?
C6B C7B C8B C8AB . . . . 0.15(13) ?
C5A C4AA C8AA C8A . . . . 0.18(12) ?
C4A C4AA C8AA C8A . . . . 177.12(8) ?
C5A C4AA C8AA N1A . . . . -179.12(8) ?
C4A C4AA C8AA N1A . . . . -2.18(11) ?
C7A C8A C8AA C4AA . . . . -0.81(12) ?
C7A C8A C8AA N1A . . . . 178.47(8) ?
C2A N1A C8AA C4AA . . . . -5.18(13) ?
C2A N1A C8AA C8A . . . . 175.52(8) ?
C5B C4AB C8AB C8B . . . . -0.34(12) ?
C4B C4AB C8AB C8B . . . . 177.67(7) ?
C5B C4AB C8AB N1B . . . . -178.78(7) ?
C4B C4AB C8AB N1B . . . . -0.77(11) ?
C7B C8B C8AB C4AB . . . . 0.19(12) ?
C7B C8B C8AB N1B . . . . 178.62(8) ?
C2B N1B C8AB C4AB . . . . -0.11(12) ?
C2B N1B C8AB C8B . . . . -178.59(8) ?
N3A C2A C9A C10A . . . . 21.96(12) ?
N1A C2A C9A C10A . . . . -159.73(8) ?
N3B C2B C9B C10B . . . . 20.32(12) ?
N1B C2B C9B C10B . . . . -161.70(8) ?
C2A C9A C10A C11A . . . . -49.37(10) ?
C2B C9B C10B C11B . . . . -46.34(10) ?
C9A C10A C11A C12A . . . . 61.61(10) ?
C9B C10B C11B C12B . . . . 57.99(10) ?
C2A N3A C12A C11A . . . . 17.27(11) ?
C4A N3A C12A C11A . . . . -172.19(7) ?
C10A C11A C12A N3A . . . . -45.61(10) ?
C2B N3B C12B C11B . . . . 15.61(11) ?
C4B N3B C12B C11B . . . . -171.01(7) ?
C10B C11B C12B N3B . . . . -42.79(10) ?

_cod_database_fobs_code 2243836
