#------------------------------------------------------------------------------
#$Date: 2019-09-10 03:35:06 +0300 (Tue, 10 Sep 2019) $
#$Revision: 218107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/37/7233729.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_7233729
loop_
_publ_author_name
'Molcanov, Kresimir'
'Milasinovic, Valentina'
'Ivic, Nives'
'Stilinović, Vladimir'
'Kolaric, Dinko'
'Kojic-Prodic, Biserka'
_publ_section_title
;
 Influence of organic cations on stacking of semiquinone radical anions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE00919A
_journal_year                    2019
_chemical_formula_moiety         'C12 H8 Cl4 N1 O3'
_chemical_formula_sum            'C31 H20 Cl10 N2 O9'
_chemical_formula_weight         918.99
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-09-07T10:47:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-06-10 deposited with the CCDC.    2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                82.100(4)
_cell_angle_beta                 77.722(4)
_cell_angle_gamma                72.784(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5672(5)
_cell_length_b                   10.4858(6)
_cell_length_c                   18.7361(9)
_cell_measurement_reflns_used    6451
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8158
_cell_measurement_theta_min      4.4249
_cell_volume                     1748.72(17)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_unetI/netI     0.05
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16558
_diffrn_reflns_theta_full        76
_diffrn_reflns_theta_max         76
_diffrn_reflns_theta_min         4.43
_exptl_absorpt_coefficient_mu    7.809
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.53994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1191P)²+0.4806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                5779
_reflns_number_total             7177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00919a2.cif
_cod_data_source_block           nikcl4q-2
_cod_original_cell_volume        1748.72(16)
_cod_database_code               7233729
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cl1A 1.17772(10) 0.67378(10) 0.27398(6) 0.0573(3) Uani d . 1 Cl
Cl2A 0.96789(9) 0.88508(8) 0.17850(5) 0.0469(2) Uani d . 1 Cl
Cl3A 0.55776(9) 0.60916(9) 0.25883(5) 0.0487(2) Uani d . 1 Cl
Cl4A 0.76717(11) 0.39962(9) 0.35346(5) 0.0549(2) Uani d . 1 Cl
O1A 1.0590(3) 0.4480(3) 0.33883(15) 0.0520(6) Uani d . 1 O
O2A 0.6926(3) 0.8167(2) 0.17741(14) 0.0436(5) Uani d . 1 O
C1A 0.9734(4) 0.5346(3) 0.30301(18) 0.0399(7) Uani d . 1 C
C2A 1.0114(3) 0.6525(3) 0.26425(18) 0.0391(6) Uani d . 1 C
C3A 0.9197(3) 0.7445(3) 0.22237(18) 0.0370(6) Uani d . 1 C
C4A 0.7755(3) 0.7336(3) 0.21535(17) 0.0360(6) Uani d . 1 C
C5A 0.7339(3) 0.6199(3) 0.25893(18) 0.0383(6) Uani d . 1 C
C6A 0.8250(4) 0.5282(3) 0.30002(18) 0.0393(6) Uani d . 1 C
Cl1B 1.18696(8) 0.64010(9) 0.06905(5) 0.0457(2) Uani d . 1 Cl
Cl2B 0.96365(9) 0.86391(8) -0.01557(5) 0.0460(2) Uani d . 1 Cl
Cl3B 0.55838(9) 0.58402(9) 0.06336(5) 0.0475(2) Uani d . 1 Cl
Cl4B 0.78148(10) 0.36388(8) 0.15010(5) 0.0477(2) Uani d . 1 Cl
O1B 1.0532(3) 0.4347(2) 0.15029(16) 0.0506(6) Uani d . 1 O
O2B 0.6813(3) 0.8039(3) -0.00679(15) 0.0481(6) Uani d . 1 O
C1B 0.9694(3) 0.5182(3) 0.11299(18) 0.0370(6) Uani d . 1 C
C2B 1.0091(3) 0.6332(3) 0.07094(17) 0.0345(6) Uani d . 1 C
C3B 0.9142(3) 0.7269(3) 0.03257(16) 0.0345(6) Uani d . 1 C
C4B 0.7667(3) 0.7184(3) 0.02930(17) 0.0349(6) Uani d . 1 C
C5B 0.7294(3) 0.6009(3) 0.06893(17) 0.0359(6) Uani d . 1 C
C6B 0.8245(3) 0.5069(3) 0.10720(17) 0.0351(6) Uani d . 1 C
Cl1C 0.33223(12) 0.50075(13) 0.44227(7) 0.0677(3) Uani d . 1 Cl
Cl2C -0.08270(14) 0.22913(10) 0.51605(6) 0.0647(3) Uani d . 1 Cl
O1C 0.2083(4) 0.2741(3) 0.4692(2) 0.0750(9) Uani d . 1 O
C1C 0.1137(5) 0.3772(4) 0.4814(2) 0.0523(8) Uani d . 1 C
C2C 0.1501(4) 0.5068(4) 0.4736(2) 0.0509(8) Uani d . 1 C
C3C -0.0448(5) 0.3795(4) 0.5084(2) 0.0500(8) Uani d . 1 C
O3A 1.2562(5) -0.0235(4) 0.44624(18) 0.0777(10) Uani d . 1 O
O4A 1.4610(4) -0.1339(4) 0.37272(18) 0.0809(11) Uani d . 1 O
N1A 1.2826(3) -0.0006(3) 0.19113(15) 0.0399(6) Uani d . 1 N
C7A 1.3367(4) -0.0501(3) 0.25246(19) 0.0422(7) Uani d . 1 C
H7A 1.4192 -0.1245 0.2514 0.051 Uiso calc R 1 H
C8A 1.2705(4) 0.0087(3) 0.3172(2) 0.0462(7) Uani d . 1 C
C9A 1.1485(5) 0.1207(4) 0.3171(2) 0.0543(9) Uani d . 1 C
H9A 1.1016 0.1607 0.3605 0.065 Uiso calc R 1 H
C10A 1.0975(5) 0.1718(4) 0.2539(3) 0.0591(10) Uani d . 1 C
H10A 1.017 0.2477 0.2535 0.071 Uiso calc R 1 H
C11A 1.1665(4) 0.1100(4) 0.1905(2) 0.0492(8) Uani d . 1 C
H11A 1.1328 0.1447 0.1469 0.059 Uiso calc R 1 H
C12A 1.3490(4) -0.0703(4) 0.1232(2) 0.0497(8) Uani d . 1 C
H12A 1.2985 -0.0229 0.0843 0.075 Uiso calc R 1 H
H12B 1.3392 -0.1599 0.1313 0.075 Uiso calc R 1 H
H12C 1.4525 -0.0734 0.1101 0.075 Uiso calc R 1 H
C13A 1.3272(5) -0.0491(4) 0.3865(2) 0.0577(9) Uani d . 1 C
C14A 1.5201(8) -0.2054(7) 0.4364(3) 0.104(2) Uani d . 1 C
H14C 1.617 -0.2643 0.4211 0.156 Uiso calc R 1 H
H14A 1.455 -0.2568 0.4633 0.156 Uiso calc R 1 H
H14B 1.5272 -0.1424 0.4672 0.156 Uiso calc R 1 H
O3B 1.5579(5) 0.1740(5) 0.3911(2) 0.1055(17) Uani d . 1 O
O4B 1.7454(4) 0.0466(4) 0.31752(17) 0.0740(10) Uani d . 1 O
N1B 1.5524(3) 0.1810(3) 0.13954(15) 0.0384(5) Uani d . 1 N
C7B 1.6117(4) 0.1320(3) 0.19975(19) 0.0401(6) Uani d . 1 C
H7B 1.6959 0.0591 0.1973 0.048 Uiso calc R 1 H
C8B 1.5484(4) 0.1891(4) 0.2653(2) 0.0438(7) Uani d . 1 C
C9B 1.4214(4) 0.2974(4) 0.2678(2) 0.0548(9) Uani d . 1 C
H9B 1.377 0.3374 0.3114 0.066 Uiso calc R 1 H
C10B 1.3628(4) 0.3442(4) 0.2061(3) 0.0572(9) Uani d . 1 C
H10B 1.2773 0.4157 0.2074 0.069 Uiso calc R 1 H
C11B 1.4308(4) 0.2852(4) 0.1415(2) 0.0478(8) Uani d . 1 C
H11B 1.3919 0.318 0.099 0.057 Uiso calc R 1 H
C12B 1.6281(4) 0.1210(4) 0.0697(2) 0.0504(8) Uani d . 1 C
H12D 1.5738 0.1657 0.0316 0.076 Uiso calc R 1 H
H12F 1.6323 0.0276 0.0748 0.076 Uiso calc R 1 H
H12E 1.7273 0.1306 0.0573 0.076 Uiso calc R 1 H
C13B 1.6153(5) 0.1354(4) 0.3319(2) 0.0548(9) Uani d . 1 C
C14B 1.8209(7) -0.0111(7) 0.3781(3) 0.0872(18) Uani d . 1 C
H14F 1.9142 -0.0736 0.3607 0.131 Uiso calc R 1 H
H14D 1.7603 -0.0568 0.4137 0.131 Uiso calc R 1 H
H14E 1.8385 0.0586 0.4003 0.131 Uiso calc R 1 H
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 0 '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 0.018 '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
O1A C1A C2A 122.7(3) .
O1A C1A C6A 122.7(3) .
C2A C1A C6A 114.5(3) .
C3A C2A C1A 122.5(3) .
C3A C2A Cl1A 121.2(3) .
C1A C2A Cl1A 116.4(2) .
C2A C3A C4A 123.0(3) .
C2A C3A Cl2A 120.9(3) .
C4A C3A Cl2A 116.0(2) .
O2A C4A C3A 123.0(3) .
O2A C4A C5A 123.1(3) .
C3A C4A C5A 113.9(3) .
C6A C5A C4A 123.1(3) .
C6A C5A Cl3A 120.7(3) .
C4A C5A Cl3A 116.2(2) .
C5A C6A C1A 122.7(3) .
C5A C6A Cl4A 121.1(3) .
C1A C6A Cl4A 116.2(2) .
O1B C1B C2B 122.9(3) .
O1B C1B C6B 122.6(3) .
C2B C1B C6B 114.5(3) .
C3B C2B C1B 122.5(3) .
C3B C2B Cl1B 121.9(2) .
C1B C2B Cl1B 115.6(2) .
C2B C3B C4B 122.9(3) .
C2B C3B Cl2B 121.3(2) .
C4B C3B Cl2B 115.8(2) .
O2B C4B C5B 122.9(3) .
O2B C4B C3B 122.4(3) .
C5B C4B C3B 114.6(3) .
C6B C5B C4B 122.5(3) .
C6B C5B Cl3B 121.6(2) .
C4B C5B Cl3B 115.9(2) .
C5B C6B C1B 123.0(3) .
C5B C6B Cl4B 121.6(2) .
C1B C6B Cl4B 115.4(2) .
O1C C1C C2C 121.7(4) .
O1C C1C C3C 121.3(4) .
C2C C1C C3C 116.9(3) .
C3C C2C C1C 121.3(4) 2_566
C3C C2C Cl1C 122.9(3) 2_566
C1C C2C Cl1C 115.7(3) .
C2C C3C C1C 121.7(4) 2_566
C2C C3C Cl2C 122.6(3) 2_566
C1C C3C Cl2C 115.7(3) .
C13A O4A C14A 115.5(4) .
C7A N1A C11A 121.1(3) .
C7A N1A C12A 119.4(3) .
C11A N1A C12A 119.5(3) .
N1A C7A C8A 120.2(3) .
N1A C7A H7A 119.9 .
C8A C7A H7A 119.9 .
C7A C8A C9A 118.8(3) .
C7A C8A C13A 120.4(3) .
C9A C8A C13A 120.7(4) .
C10A C9A C8A 120.2(4) .
C10A C9A H9A 119.9 .
C8A C9A H9A 119.9 .
C9A C10A C11A 119.2(3) .
C9A C10A H10A 120.4 .
C11A C10A H10A 120.4 .
N1A C11A C10A 120.4(3) .
N1A C11A H11A 119.8 .
C10A C11A H11A 119.8 .
N1A C12A H12A 109.5 .
N1A C12A H12B 109.5 .
H12A C12A H12B 109.5 .
N1A C12A H12C 109.5 .
H12A C12A H12C 109.5 .
H12B C12A H12C 109.5 .
O3A C13A O4A 125.5(4) .
O3A C13A C8A 123.3(4) .
O4A C13A C8A 111.2(4) .
O4A C14A H14C 109.5 .
O4A C14A H14A 109.5 .
H14C C14A H14A 109.5 .
O4A C14A H14B 109.5 .
H14C C14A H14B 109.5 .
H14A C14A H14B 109.5 .
C13B O4B C14B 117.4(4) .
C11B N1B C7B 121.1(3) .
C11B N1B C12B 120.3(3) .
C7B N1B C12B 118.5(3) .
N1B C7B C8B 120.4(3) .
N1B C7B H7B 119.8 .
C8B C7B H7B 119.8 .
C7B C8B C9B 118.8(3) .
C7B C8B C13B 120.3(3) .
C9B C8B C13B 120.9(3) .
C10B C9B C8B 119.6(4) .
C10B C9B H9B 120.2 .
C8B C9B H9B 120.2 .
C9B C10B C11B 119.7(3) .
C9B C10B H10B 120.2 .
C11B C10B H10B 120.2 .
N1B C11B C10B 120.4(3) .
N1B C11B H11B 119.8 .
C10B C11B H11B 119.8 .
N1B C12B H12D 109.5 .
N1B C12B H12F 109.5 .
H12D C12B H12F 109.5 .
N1B C12B H12E 109.5 .
H12D C12B H12E 109.5 .
H12F C12B H12E 109.5 .
O3B C13B O4B 124.5(4) .
O3B C13B C8B 122.7(4) .
O4B C13B C8B 112.7(3) .
O4B C14B H14F 109.5 .
O4B C14B H14D 109.5 .
H14F C14B H14D 109.5 .
O4B C14B H14E 109.5 .
H14F C14B H14E 109.5 .
H14D C14B H14E 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cl1A C2A . 1.720(3)
Cl2A C3A . 1.723(3)
Cl3A C5A . 1.723(3)
Cl4A C6A . 1.721(3)
O1A C1A . 1.254(4)
O2A C4A . 1.246(4)
C1A C2A . 1.447(5)
C1A C6A . 1.453(5)
C2A C3A . 1.378(5)
C3A C4A . 1.452(4)
C4A C5A . 1.457(4)
C5A C6A . 1.365(5)
Cl1B C2B . 1.718(3)
Cl2B C3B . 1.722(3)
Cl3B C5B . 1.722(3)
Cl4B C6B . 1.720(3)
O1B C1B . 1.246(4)
O2B C4B . 1.250(4)
C1B C2B . 1.450(4)
C1B C6B . 1.453(4)
C2B C3B . 1.365(4)
C3B C4B . 1.455(4)
C4B C5B . 1.447(4)
C5B C6B . 1.366(4)
Cl1C C2C . 1.702(4)
Cl2C C3C . 1.701(4)
O1C C1C . 1.200(5)
C1C C2C . 1.480(6)
C1C C3C . 1.487(6)
C2C C3C 2_566 1.344(6)
C3C C2C 2_566 1.344(6)
O3A C13A . 1.200(6)
O4A C13A . 1.321(6)
O4A C14A . 1.448(6)
N1A C7A . 1.337(4)
N1A C11A . 1.348(4)
N1A C12A . 1.481(5)
C7A C8A . 1.378(5)
C7A H7A . 0.93
C8A C9A . 1.389(5)
C8A C13A . 1.495(6)
C9A C10A . 1.358(6)
C9A H9A . 0.93
C10A C11A . 1.376(6)
C10A H10A . 0.93
C11A H11A . 0.93
C12A H12A . 0.96
C12A H12B . 0.96
C12A H12C . 0.96
C14A H14C . 0.96
C14A H14A . 0.96
C14A H14B . 0.96
O3B C13B . 1.195(6)
O4B C13B . 1.315(5)
O4B C14B . 1.441(5)
N1B C11B . 1.337(4)
N1B C7B . 1.341(4)
N1B C12B . 1.479(5)
C7B C8B . 1.380(5)
C7B H7B . 0.93
C8B C9B . 1.393(5)
C8B C13B . 1.489(5)
C9B C10B . 1.360(6)
C9B H9B . 0.93
C10B C11B . 1.380(6)
C10B H10B . 0.93
C11B H11B . 0.93
C12B H12D . 0.96
C12B H12F . 0.96
C12B H12E . 0.96
C14B H14F . 0.96
C14B H14D . 0.96
C14B H14E . 0.96
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_4
O1A C1A C2A C3A 177.1(3) .
C6A C1A C2A C3A -5.8(5) .
O1A C1A C2A Cl1A -3.7(4) .
C6A C1A C2A Cl1A 173.4(2) .
C1A C2A C3A C4A 2.1(5) .
Cl1A C2A C3A C4A -177.1(2) .
C1A C2A C3A Cl2A 178.8(2) .
Cl1A C2A C3A Cl2A -0.4(4) .
C2A C3A C4A O2A -179.9(3) .
Cl2A C3A C4A O2A 3.2(4) .
C2A C3A C4A C5A 2.4(5) .
Cl2A C3A C4A C5A -174.5(2) .
O2A C4A C5A C6A 179.4(3) .
C3A C4A C5A C6A -2.9(5) .
O2A C4A C5A Cl3A -2.8(4) .
C3A C4A C5A Cl3A 174.9(2) .
C4A C5A C6A C1A -1.1(5) .
Cl3A C5A C6A C1A -178.8(2) .
C4A C5A C6A Cl4A 177.3(2) .
Cl3A C5A C6A Cl4A -0.4(4) .
O1A C1A C6A C5A -177.6(3) .
C2A C1A C6A C5A 5.3(5) .
O1A C1A C6A Cl4A 4.0(4) .
C2A C1A C6A Cl4A -173.1(2) .
O1B C1B C2B C3B -177.3(3) .
C6B C1B C2B C3B 3.6(5) .
O1B C1B C2B Cl1B 5.5(4) .
C6B C1B C2B Cl1B -173.6(2) .
C1B C2B C3B C4B -1.3(5) .
Cl1B C2B C3B C4B 175.7(2) .
C1B C2B C3B Cl2B 178.9(2) .
Cl1B C2B C3B Cl2B -4.1(4) .
C2B C3B C4B O2B -179.0(3) .
Cl2B C3B C4B O2B 0.8(4) .
C2B C3B C4B C5B -1.1(5) .
Cl2B C3B C4B C5B 178.7(2) .
O2B C4B C5B C6B 178.9(3) .
C3B C4B C5B C6B 1.0(5) .
O2B C4B C5B Cl3B 0.3(4) .
C3B C4B C5B Cl3B -177.6(2) .
C4B C5B C6B C1B 1.6(5) .
Cl3B C5B C6B C1B -180.0(2) .
C4B C5B C6B Cl4B -176.7(2) .
Cl3B C5B C6B Cl4B 1.8(4) .
O1B C1B C6B C5B 177.2(3) .
C2B C1B C6B C5B -3.8(5) .
O1B C1B C6B Cl4B -4.5(4) .
C2B C1B C6B Cl4B 174.6(2) .
O1C C1C C2C C3C -176.0(4) 2_566
C3C C1C C2C C3C 1.4(6) 2_566
O1C C1C C2C Cl1C 2.9(6) .
C3C C1C C2C Cl1C -179.7(3) .
O1C C1C C3C C2C 176.0(4) 2_566
C2C C1C C3C C2C -1.4(6) 2_566
O1C C1C C3C Cl2C -3.0(6) .
C2C C1C C3C Cl2C 179.5(3) .
C11A N1A C7A C8A 2.4(5) .
C12A N1A C7A C8A -176.1(3) .
N1A C7A C8A C9A -0.7(5) .
N1A C7A C8A C13A 177.8(3) .
C7A C8A C9A C10A -1.1(6) .
C13A C8A C9A C10A -179.6(4) .
C8A C9A C10A C11A 1.2(7) .
C7A N1A C11A C10A -2.3(6) .
C12A N1A C11A C10A 176.2(4) .
C9A C10A C11A N1A 0.5(6) .
C14A O4A C13A O3A 3.5(8) .
C14A O4A C13A C8A -174.3(5) .
C7A C8A C13A O3A -162.0(4) .
C9A C8A C13A O3A 16.5(7) .
C7A C8A C13A O4A 15.8(6) .
C9A C8A C13A O4A -165.7(4) .
C11B N1B C7B C8B -0.4(5) .
C12B N1B C7B C8B 177.1(3) .
N1B C7B C8B C9B 0.6(5) .
N1B C7B C8B C13B -179.4(3) .
C7B C8B C9B C10B 0.0(6) .
C13B C8B C9B C10B -180.0(4) .
C8B C9B C10B C11B -0.8(7) .
C7B N1B C11B C10B -0.4(5) .
C12B N1B C11B C10B -177.9(4) .
C9B C10B C11B N1B 1.0(6) .
C14B O4B C13B O3B 2.3(9) .
C14B O4B C13B C8B 179.5(5) .
C7B C8B C13B O3B -173.6(5) .
C9B C8B C13B O3B 6.4(7) .
C7B C8B C13B O4B 9.1(6) .
C9B C8B C13B O4B -170.8(4) .
