#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:37:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180479 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/48/7214882.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_7214882
loop_
_publ_author_name
'Molčanov, Krešimir'
'Kojić-Prodić, Biserka'
'Babić, Darko'
'Pajić, Damir'
'Novosel, Nikolina'
'Zadro, Krešo'
_publ_section_title
;
 Temperature induced reversible structural and magnetic changes in a
 crystal of tetrachlorosemiquinone anion radical
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7958
_journal_paper_doi               10.1039/c2ce25893e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C10 H8 Cl4 K1 O3'
_chemical_formula_sum            'C10 H8 Cl4 K O3'
_chemical_formula_weight         357.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2010-06-30T12:43:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.423(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.9573(3)
_cell_length_b                   16.6249(5)
_cell_length_c                   20.7201(7)
_cell_measurement_reflns_used    7621
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7264
_cell_measurement_theta_min      2.6556
_cell_volume                     2723.84(16)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13651
_diffrn_reflns_theta_full        75.91
_diffrn_reflns_theta_max         75.91
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    10.625
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.44156
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1771
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0741P)²+5.6333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                4395
_reflns_number_total             5601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25893e.txt
_cod_data_source_block           kcl4q-mecoet
_cod_database_code               7214882
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_calc_flag
_atom_site_refinement_flags
O1B O 0.4794(4) 0.68023(16) 0.27564(15) 0.0344(7) Uani 1 d .
O1A O 0.0303(4) 0.67428(16) 0.28869(15) 0.0336(7) Uani 1 d .
C2B C 0.5610(6) 0.5432(2) 0.2828(2) 0.0314(9) Uani 1 d .
C5B C 0.3711(6) 0.5189(2) 0.1618(2) 0.0290(8) Uani 1 d .
C6B C 0.3775(6) 0.5941(2) 0.1889(2) 0.0291(8) Uani 1 d .
C2A C 0.1105(6) 0.5370(2) 0.29741(19) 0.0286(8) Uani 1 d .
C3A C 0.1031(5) 0.4617(2) 0.2713(2) 0.0291(8) Uani 1 d .
C1B C 0.4724(6) 0.6113(2) 0.2513(2) 0.0305(9) Uani 1 d .
C6A C -0.0746(6) 0.5865(2) 0.2037(2) 0.0316(9) Uani 1 d .
Cl3A Cl -0.20132(15) 0.49142(6) 0.10437(5) 0.0376(3) Uani 1 d .
Cl2B Cl 0.65881(16) 0.38817(6) 0.29541(5) 0.0389(3) Uani 1 d .
O2B O 0.4528(4) 0.38122(16) 0.16946(15) 0.0349(7) Uani 1 d .
O2A O 0.0025(4) 0.37458(16) 0.18466(15) 0.0332(7) Uani 1 d .
C5A C -0.0814(6) 0.5111(2) 0.1773(2) 0.0308(9) Uani 1 d .
C4B C 0.4559(6) 0.4506(2) 0.1938(2) 0.0290(9) Uani 1 d .
O4 O 0.8708(5) 0.7166(2) 0.44373(17) 0.0486(9) Uani 1 d .
O3 O 0.3823(5) 0.7324(2) 0.45038(18) 0.0540(10) Uani 1 d .
C11 C 0.9677(6) 0.7430(3) 0.4885(2) 0.0364(10) Uani 1 d .
C7 C 0.4823(7) 0.7532(3) 0.4961(2) 0.0393(10) Uani 1 d .
C14 C 1.0024(7) 0.6009(3) 0.5322(3) 0.0404(11) Uani 1 d .
C10 C 0.5009(7) 0.6062(3) 0.5294(3) 0.0400(11) Uani 1 d .
C8 C 0.5395(7) 0.8394(3) 0.5052(2) 0.0427(11) Uani 1 d .
H8A H 0.4882 0.8714 0.4697 0.064 Uiso 1 calc R
H8C H 0.6603 0.842 0.5064 0.064 Uiso 1 calc R
H8B H 0.5063 0.8597 0.5453 0.064 Uiso 1 calc R
C12 C 1.0166(7) 0.8311(3) 0.4922(3) 0.0425(11) Uani 1 d .
H12A H 0.9613 0.8589 0.4551 0.064 Uiso 1 calc R
H12C H 1.1369 0.836 0.4926 0.064 Uiso 1 calc R
H12B H 0.9825 0.8541 0.5312 0.064 Uiso 1 calc R
C9 C 0.5482(6) 0.6933(3) 0.5465(2) 0.0375(10) Uani 1 d .
C13 C 1.0421(6) 0.6902(3) 0.5431(2) 0.0367(10) Uani 1 d .
H13A H 0.9993 0.7073 0.5829 0.044 Uiso 1 calc R
H13B H 1.1639 0.6973 0.5487 0.044 Uiso 1 calc R
Cl4A Cl -0.18646(15) 0.66567(6) 0.16622(5) 0.0369(3) Uani 1 d .
H9A H 0.498(7) 0.709(3) 0.588(3) 0.051(16) Uiso 1 d .
H10A H 0.377(8) 0.603(3) 0.524(3) 0.047(15) Uiso 1 d .
H9B H 0.667(7) 0.705(3) 0.551(2) 0.035(13) Uiso 1 d .
H10C H 0.546(8) 0.588(4) 0.492(3) 0.053(17) Uiso 1 d .
H14C H 1.064(7) 0.565(3) 0.566(3) 0.043(14) Uiso 1 d .
H14B H 1.036(8) 0.581(4) 0.497(3) 0.06(2) Uiso 1 d .
H10B H 0.553(8) 0.568(4) 0.563(3) 0.061(18) Uiso 1 d .
H14A H 0.879(9) 0.593(4) 0.532(3) 0.07(2) Uiso 1 d .
Cl4B Cl 0.27796(14) 0.67543(5) 0.14983(5) 0.0340(2) Uani 1 d .
Cl1A Cl 0.22058(14) 0.55757(6) 0.37191(5) 0.0349(2) Uani 1 d .
K1 K 0.27136(12) 0.77717(5) 0.33051(4) 0.0314(2) Uani 1 d .
K2 K 0.76328(12) 0.75931(5) 0.32053(4) 0.0308(2) Uani 1 d .
Cl2A Cl 0.19976(15) 0.38065(6) 0.31219(5) 0.0355(2) Uani 1 d .
Cl1B Cl 0.68167(15) 0.56317(6) 0.35526(5) 0.0369(3) Uani 1 d .
Cl3B Cl 0.26480(14) 0.50154(6) 0.08603(5) 0.0354(2) Uani 1 d .
C1A C 0.0241(6) 0.6049(2) 0.2649(2) 0.0294(9) Uani 1 d .
C4A C 0.0089(6) 0.4436(2) 0.2092(2) 0.0293(9) Uani 1 d .
C3B C 0.5536(6) 0.4679(2) 0.2563(2) 0.0326(9) Uani 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 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'
K K 0.3868 1.0657 '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
C1B O1B K1 136.6(3) . .
C1B O1B K2 125.9(3) . .
K1 O1B K2 95.46(9) . .
C1A O1A K1 136.0(3) . .
C1A O1A K2 125.6(3) . 1_455
K1 O1A K2 98.25(9) . 1_455
C3B C2B C1B 122.6(4) . .
C3B C2B Cl1B 121.5(3) . .
C1B C2B Cl1B 115.9(3) . .
C6B C5B C4B 122.5(4) . .
C6B C5B Cl3B 121.3(3) . .
C4B C5B Cl3B 116.2(3) . .
C5B C6B C1B 122.5(4) . .
C5B C6B Cl4B 122.0(3) . .
C1B C6B Cl4B 115.5(3) . .
C3A C2A C1A 122.3(4) . .
C3A C2A Cl1A 122.3(3) . .
C1A C2A Cl1A 115.4(3) . .
C2A C3A C4A 122.6(4) . .
C2A C3A Cl2A 121.7(3) . .
C4A C3A Cl2A 115.7(3) . .
O1B C1B C6B 122.4(4) . .
O1B C1B C2B 122.4(4) . .
C6B C1B C2B 115.2(3) . .
C5A C6A C1A 122.6(4) . .
C5A C6A Cl4A 121.6(3) . .
C1A C6A Cl4A 115.8(3) . .
C3B Cl2B K1 100.08(15) . 2_645
C4B O2B K2 130.3(3) . 2_645
C4B O2B K1 126.0(3) . 2_645
K2 O2B K1 92.44(9) 2_645 2_645
C4A O2A K2 132.3(3) . 2_645
C4A O2A K1 126.2(3) . 2_545
K2 O2A K1 97.00(9) 2_645 2_545
C6A C5A C4A 122.0(4) . .
C6A C5A Cl3A 121.2(3) . .
C4A C5A Cl3A 116.7(3) . .
O2B C4B C5B 123.5(4) . .
O2B C4B C3B 121.3(4) . .
C5B C4B C3B 115.2(3) . .
C11 O4 K2 137.1(3) . .
C7 O3 K1 140.4(3) . .
O4 C11 C13 121.7(4) . .
O4 C11 C12 121.6(4) . .
C13 C11 C12 116.7(4) . .
O3 C7 C9 120.1(4) . .
O3 C7 C8 122.0(4) . .
C9 C7 C8 117.9(4) . .
C13 C14 H14C 113(3) . .
C13 C14 H14B 114(4) . .
H14C C14 H14B 101(5) . .
C13 C14 H14A 109(4) . .
H14C C14 H14A 109(5) . .
H14B C14 H14A 110(6) . .
C9 C10 H10A 107(3) . .
C9 C10 H10C 113(4) . .
H10A C10 H10C 112(5) . .
C9 C10 H10B 111(4) . .
H10A C10 H10B 112(5) . .
H10C C10 H10B 102(5) . .
C7 C8 H8A 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
H8C C8 H8B 109.5 . .
C11 C12 H12A 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
H12C C12 H12B 109.5 . .
C7 C9 C10 114.3(4) . .
C7 C9 H9A 106(3) . .
C10 C9 H9A 109(3) . .
C7 C9 H9B 102(3) . .
C10 C9 H9B 116(3) . .
H9A C9 H9B 109(4) . .
C11 C13 C14 113.5(4) . .
C11 C13 H13A 108.9 . .
C14 C13 H13A 108.9 . .
C11 C13 H13B 108.9 . .
C14 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
C6A Cl4A K2 91.87(15) . 1_455
O1A K1 O3 106.22(11) . .
O1A K1 O1B 86.07(9) . .
O3 K1 O1B 94.16(12) . .
O1A K1 O2A 78.67(9) . 2
O3 K1 O2A 117.20(12) . 2
O1B K1 O2A 147.81(10) . 2
O1A K1 O2B 160.39(10) . 2_655
O3 K1 O2B 89.67(11) . 2_655
O1B K1 O2B 81.28(9) . 2_655
O2A K1 O2B 104.60(9) 2 2_655
O1A K1 Cl2B 106.47(8) . 2_655
O3 K1 Cl2B 146.35(10) . 2_655
O1B K1 Cl2B 80.35(7) . 2_655
O2A K1 Cl2B 77.15(7) 2 2_655
O2B K1 Cl2B 56.72(7) 2_655 2_655
O1A K1 K2 128.37(7) . .
O3 K1 K2 78.45(10) . .
O1B K1 K2 42.59(7) . .
O2A K1 K2 145.92(7) 2 .
O2B K1 K2 42.64(6) 2_655 .
Cl2B K1 K2 75.22(3) 2_655 .
O1A K1 K2 41.35(7) . 1_455
O3 K1 K2 104.74(10) . 1_455
O1B K1 K2 127.04(7) . 1_455
O2A K1 K2 41.30(6) 2 1_455
O2B K1 K2 145.88(7) 2_655 1_455
Cl2B K1 K2 104.92(3) 2_655 1_455
K2 K1 K2 169.62(3) . 1_455
O2B K2 O2A 85.27(9) 2_655 2_655
O2B K2 O1B 82.83(10) 2_655 .
O2A K2 O1B 153.61(10) 2_655 .
O2B K2 O1A 161.02(10) 2_655 1_655
O2A K2 O1A 78.15(9) 2_655 1_655
O1B K2 O1A 108.28(9) . 1_655
O2B K2 O4 105.32(11) 2_655 .
O2A K2 O4 94.47(11) 2_655 .
O1B K2 O4 111.36(11) . .
O1A K2 O4 85.31(11) 1_655 .
O2B K2 Cl1B 124.51(8) 2_655 .
O2A K2 Cl1B 147.04(7) 2_655 .
O1B K2 Cl1B 55.53(7) . .
O1A K2 Cl1B 74.01(7) 1_655 .
O4 K2 Cl1B 66.21(8) . .
O2B K2 Cl2A 74.46(7) 2_655 2_655
O2A K2 Cl2A 55.18(7) 2_655 2_655
O1B K2 Cl2A 98.83(7) . 2_655
O1A K2 Cl2A 88.38(7) 1_655 2_655
O4 K2 Cl2A 149.64(9) . 2_655
Cl1B K2 Cl2A 139.56(4) . 2_655
O2B K2 Cl4A 121.93(8) 2_655 1_655
O2A K2 Cl4A 97.23(7) 2_655 1_655
O1B K2 Cl4A 69.85(7) . 1_655
O1A K2 Cl4A 52.40(7) 1_655 1_655
O4 K2 Cl4A 131.98(9) . 1_655
Cl1B K2 Cl4A 79.51(3) . 1_655
Cl2A K2 Cl4A 61.28(3) 2_655 1_655
O2B K2 K1 44.92(7) 2_655 .
O2A K2 K1 130.13(7) 2_655 .
O1B K2 K1 41.96(7) . .
O1A K2 K1 149.82(7) 1_655 .
O4 K2 K1 100.45(9) . .
Cl1B K2 K1 81.26(3) . .
Cl2A K2 K1 99.84(3) 2_655 .
Cl4A K2 K1 106.65(3) 1_655 .
O2B K2 K1 126.00(7) 2_655 1_655
O2A K2 K1 41.70(6) 2_655 1_655
O1B K2 K1 148.42(7) . 1_655
O1A K2 K1 40.40(6) 1_655 1_655
O4 K2 K1 76.17(9) . 1_655
Cl1B K2 K1 105.80(3) . 1_655
Cl2A K2 K1 79.84(3) 2_655 1_655
Cl4A K2 K1 82.41(3) 1_655 1_655
K1 K2 K1 169.62(3) . 1_655
C3A Cl2A K2 97.94(14) . 2_645
C2B Cl1B K2 95.79(14) . .
O1A C1A C6A 122.2(4) . .
O1A C1A C2A 122.7(4) . .
C6A C1A C2A 115.1(3) . .
O2A C4A C3A 123.0(4) . .
O2A C4A C5A 121.8(4) . .
C3A C4A C5A 115.2(3) . .
C2B C3B C4B 122.1(4) . .
C2B C3B Cl2B 121.3(4) . .
C4B C3B Cl2B 116.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1B C1B 1.250(5) .
O1B K1 2.656(3) .
O1B K2 2.688(3) .
O1A C1A 1.253(5) .
O1A K1 2.643(3) .
O1A K2 2.694(3) 1_455
C2B C3B 1.364(6) .
C2B C1B 1.451(6) .
C2B Cl1B 1.722(4) .
C5B C6B 1.369(5) .
C5B C4B 1.444(6) .
C5B Cl3B 1.723(4) .
C6B C1B 1.450(6) .
C6B Cl4B 1.722(4) .
C2A C3A 1.363(6) .
C2A C1A 1.448(6) .
C2A Cl1A 1.722(4) .
C3A C4A 1.446(6) .
C3A Cl2A 1.725(4) .
C6A C5A 1.366(6) .
C6A C1A 1.448(6) .
C6A Cl4A 1.725(4) .
Cl3A C5A 1.726(4) .
Cl2B C3B 1.722(4) .
Cl2B K1 3.2932(14) 2_645
O2B C4B 1.257(5) .
O2B K2 2.681(3) 2_645
O2B K1 2.795(3) 2_645
O2A C4A 1.254(5) .
O2A K2 2.684(3) 2_645
O2A K1 2.705(3) 2_545
C5A C4A 1.451(6) .
C4B C3B 1.463(6) .
O4 C11 1.219(6) .
O4 K2 2.695(3) .
O3 C7 1.217(6) .
O3 K1 2.648(4) .
C11 C13 1.500(6) .
C11 C12 1.515(6) .
C7 C9 1.496(6) .
C7 C8 1.509(6) .
C14 C13 1.528(6) .
C14 H14C 1.01(6) .
C14 H14B 0.87(7) .
C14 H14A 0.99(7) .
C10 C9 1.529(7) .
C10 H10A 0.98(6) .
C10 H10C 0.93(6) .
C10 H10B 1.00(7) .
C8 H8A 0.96 .
C8 H8C 0.96 .
C8 H8B 0.96 .
C12 H12A 0.96 .
C12 H12C 0.96 .
C12 H12B 0.96 .
C9 H9A 1.02(6) .
C9 H9B 0.96(5) .
C13 H13A 0.97 .
C13 H13B 0.97 .
Cl4A K2 3.6182(14) 1_455
K1 O2A 2.705(3) 2
K1 O2B 2.795(3) 2_655
K1 Cl2B 3.2932(14) 2_655
K2 O2B 2.681(3) 2_655
K2 O2A 2.684(3) 2_655
K2 O1A 2.694(3) 1_655
K2 Cl1B 3.4171(13) .
K2 Cl2A 3.4495(14) 2_655
K2 Cl4A 3.6182(14) 1_655
Cl2A K2 3.4496(14) 2_645
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_4
C4B C5B C6B C1B 1.0(7) . .
Cl3B C5B C6B C1B -177.1(3) . .
C4B C5B C6B Cl4B 179.2(3) . .
Cl3B C5B C6B Cl4B 1.0(6) . .
C1A C2A C3A C4A 0.2(7) . .
Cl1A C2A C3A C4A 179.1(3) . .
C1A C2A C3A Cl2A -177.3(3) . .
Cl1A C2A C3A Cl2A 1.6(6) . .
K1 O1B C1B C6B 72.4(6) . .
K2 O1B C1B C6B -128.3(4) . .
K1 O1B C1B C2B -108.8(5) . .
K2 O1B C1B C2B 50.5(5) . .
C5B C6B C1B O1B 179.3(4) . .
Cl4B C6B C1B O1B 1.1(6) . .
C5B C6B C1B C2B 0.4(6) . .
Cl4B C6B C1B C2B -177.8(3) . .
C3B C2B C1B O1B -180.0(4) . .
Cl1B C2B C1B O1B -1.5(6) . .
C3B C2B C1B C6B -1.1(7) . .
Cl1B C2B C1B C6B 177.3(3) . .
C1A C6A C5A C4A 0.7(7) . .
Cl4A C6A C5A C4A -178.5(3) . .
C1A C6A C5A Cl3A 179.7(3) . .
Cl4A C6A C5A Cl3A 0.6(6) . .
K2 O2B C4B C5B -90.3(5) 2_645 .
K1 O2B C4B C5B 136.6(4) 2_645 .
K2 O2B C4B C3B 92.3(5) 2_645 .
K1 O2B C4B C3B -40.9(5) 2_645 .
C6B C5B C4B O2B -179.3(4) . .
Cl3B C5B C4B O2B -1.1(6) . .
C6B C5B C4B C3B -1.8(6) . .
Cl3B C5B C4B C3B 176.5(3) . .
K2 O4 C11 C13 -158.8(4) . .
K2 O4 C11 C12 22.2(8) . .
K1 O3 C7 C9 -157.6(4) . .
K1 O3 C7 C8 24.4(9) . .
O3 C7 C9 C10 8.9(7) . .
C8 C7 C9 C10 -173.1(5) . .
O4 C11 C13 C14 7.2(7) . .
C12 C11 C13 C14 -173.7(4) . .
C5A C6A Cl4A K2 148.9(4) . 1_455
C1A C6A Cl4A K2 -30.4(3) . 1_455
C1A O1A K1 O3 -81.7(4) . .
K2 O1A K1 O3 94.05(13) 1_455 .
C1A O1A K1 O1B 11.5(4) . .
K2 O1A K1 O1B -172.76(11) 1_455 .
C1A O1A K1 O2A 163.1(4) . 2
K2 O1A K1 O2A -21.24(10) 1_455 2
C1A O1A K1 O2B 61.3(5) . 2_655
K2 O1A K1 O2B -123.0(3) 1_455 2_655
C1A O1A K1 Cl2B 90.3(4) . 2_655
K2 O1A K1 Cl2B -94.04(9) 1_455 2_655
C1A O1A K1 K2 6.3(4) . .
K2 O1A K1 K2 -178.00(5) 1_455 .
C1A O1A K1 K2 -175.7(5) . 1_455
C7 O3 K1 O1A -177.0(6) . .
C7 O3 K1 O1B 95.9(6) . .
C7 O3 K1 O2A -91.6(6) . 2
C7 O3 K1 O2B 14.6(6) . 2_655
C7 O3 K1 Cl2B 17.1(7) . 2_655
C7 O3 K1 K2 56.1(6) . .
C7 O3 K1 K2 -134.1(6) . 1_455
C1B O1B K1 O1A -10.7(4) . .
K2 O1B K1 O1A -173.93(10) . .
C1B O1B K1 O3 95.3(4) . .
K2 O1B K1 O3 -67.92(12) . .
C1B O1B K1 O2A -72.0(5) . 2
K2 O1B K1 O2A 124.69(16) . 2
C1B O1B K1 O2B -175.6(4) . 2_655
K2 O1B K1 O2B 21.10(9) . 2_655
C1B O1B K1 Cl2B -118.1(4) . 2_655
K2 O1B K1 Cl2B 78.62(8) . 2_655
C1B O1B K1 K2 163.3(5) . .
C1B O1B K1 K2 -16.6(4) . 1_455
K2 O1B K1 K2 -179.91(5) . 1_455
C1B O1B K2 O2B 172.2(3) . 2_655
K1 O1B K2 O2B -21.96(10) . 2_655
C1B O1B K2 O2A 108.3(4) . 2_655
K1 O1B K2 O2A -85.8(2) . 2_655
C1B O1B K2 O1A 8.0(4) . 1_655
K1 O1B K2 O1A 173.85(9) . 1_655
C1B O1B K2 O4 -84.1(3) . .
K1 O1B K2 O4 81.74(12) . .
C1B O1B K2 Cl1B -46.7(3) . .
K1 O1B K2 Cl1B 119.20(11) . .
C1B O1B K2 Cl2A 99.2(3) . 2_655
K1 O1B K2 Cl2A -94.94(8) . 2_655
C1B O1B K2 Cl4A 44.3(3) . 1_655
K1 O1B K2 Cl4A -149.84(10) . 1_655
C1B O1B K2 K1 -165.9(4) . .
C1B O1B K2 K1 14.3(4) . 1_655
K1 O1B K2 K1 -179.87(7) . 1_655
C11 O4 K2 O2B -75.2(5) . 2_655
C11 O4 K2 O2A 11.1(5) . 2_655
C11 O4 K2 O1B -163.4(5) . .
C11 O4 K2 O1A 88.8(5) . 1_655
C11 O4 K2 Cl1B 163.4(5) . .
C11 O4 K2 Cl2A 10.1(6) . 2_655
C11 O4 K2 Cl4A 115.0(5) . 1_655
C11 O4 K2 K1 -121.1(5) . .
C11 O4 K2 K1 48.9(5) . 1_655
O1A K1 K2 O2B 156.05(14) . 2_655
O3 K1 K2 O2B -102.31(13) . 2_655
O1B K1 K2 O2B 148.31(14) . 2_655
O2A K1 K2 O2B 19.72(16) 2 2_655
Cl2B K1 K2 O2B 56.55(10) 2_655 2_655
K2 K1 K2 O2B 148.7(2) 1_455 2_655
O1A K1 K2 O2A 152.31(13) . 2_655
O3 K1 K2 O2A -106.05(13) . 2_655
O1B K1 K2 O2A 144.57(14) . 2_655
O2A K1 K2 O2A 15.98(9) 2 2_655
O2B K1 K2 O2A -3.74(13) 2_655 2_655
Cl2B K1 K2 O2A 52.81(10) 2_655 2_655
K2 K1 K2 O2A 144.96(19) 1_455 2_655
O1A K1 K2 O1B 7.74(13) . .
O3 K1 K2 O1B 109.38(13) . .
O2A K1 K2 O1B -128.59(17) 2 .
O2B K1 K2 O1B -148.31(14) 2_655 .
Cl2B K1 K2 O1B -91.76(10) 2_655 .
K2 K1 K2 O1B 0.4(2) 1_455 .
O1A K1 K2 O1A -3.94(10) . 1_655
O3 K1 K2 O1A 97.70(17) . 1_655
O1B K1 K2 O1A -11.68(17) . 1_655
O2A K1 K2 O1A -140.27(19) 2 1_655
O2B K1 K2 O1A -159.99(18) 2_655 1_655
Cl2B K1 K2 O1A -103.44(15) 2_655 1_655
K2 K1 K2 O1A -11.3(3) 1_455 1_655
O1A K1 K2 O4 -102.67(12) . .
O3 K1 K2 O4 -1.03(12) . .
O1B K1 K2 O4 -110.41(13) . .
O2A K1 K2 O4 121.00(15) 2 .
O2B K1 K2 O4 101.28(13) 2_655 .
Cl2B K1 K2 O4 157.82(8) 2_655 .
K2 K1 K2 O4 -110.0(2) 1_455 .
O1A K1 K2 Cl1B -38.99(10) . .
O3 K1 K2 Cl1B 62.65(9) . .
O1B K1 K2 Cl1B -46.73(10) . .
O2A K1 K2 Cl1B -175.32(13) 2 .
O2B K1 K2 Cl1B 164.96(10) 2_655 .
Cl2B K1 K2 Cl1B -138.49(3) 2_655 .
K2 K1 K2 Cl1B -46.3(2) 1_455 .
O1A K1 K2 Cl2A 100.03(10) . 2_655
O3 K1 K2 Cl2A -158.33(9) . 2_655
O1B K1 K2 Cl2A 92.29(10) . 2_655
O2A K1 K2 Cl2A -36.30(13) 2 2_655
O2B K1 K2 Cl2A -56.02(10) 2_655 2_655
Cl2B K1 K2 Cl2A 0.52(3) 2_655 2_655
K2 K1 K2 Cl2A 92.67(19) 1_455 2_655
O1A K1 K2 Cl4A 37.23(10) . 1_655
O3 K1 K2 Cl4A 138.87(9) . 1_655
O1B K1 K2 Cl4A 29.50(10) . 1_655
O2A K1 K2 Cl4A -99.09(13) 2 1_655
O2B K1 K2 Cl4A -118.81(10) 2_655 1_655
Cl2B K1 K2 Cl4A -62.27(3) 2_655 1_655
K2 K1 K2 Cl4A 29.9(2) 1_455 1_655
O1A K1 K2 K1 -172.64(18) . 1_655
O3 K1 K2 K1 -71.0(2) . 1_655
O1B K1 K2 K1 179.6(2) . 1_655
O2A K1 K2 K1 51.0(3) 2 1_655
O2B K1 K2 K1 31.3(2) 2_655 1_655
Cl2B K1 K2 K1 87.9(2) 2_655 1_655
K2 K1 K2 K1 180.0000(10) 1_455 1_655
C2A C3A Cl2A K2 -157.3(4) . 2_645
C4A C3A Cl2A K2 25.1(3) . 2_645
C3B C2B Cl1B K2 150.5(4) . .
C1B C2B Cl1B K2 -28.0(3) . .
O2B K2 Cl1B C2B 79.91(19) 2_655 .
O2A K2 Cl1B C2B -128.9(2) 2_655 .
O1B K2 Cl1B C2B 30.88(18) . .
O1A K2 Cl1B C2B -95.46(18) 1_655 .
O4 K2 Cl1B C2B 172.63(19) . .
Cl2A K2 Cl1B C2B -27.88(18) 2_655 .
Cl4A K2 Cl1B C2B -41.79(16) 1_655 .
K1 K2 Cl1B C2B 67.07(16) . .
K1 K2 Cl1B C2B -120.72(16) 1_655 .
K1 O1A C1A C6A -125.8(4) . .
K2 O1A C1A C6A 59.5(5) 1_455 .
K1 O1A C1A C2A 56.2(6) . .
K2 O1A C1A C2A -118.6(4) 1_455 .
C5A C6A C1A O1A 179.7(4) . .
Cl4A C6A C1A O1A -1.1(6) . .
C5A C6A C1A C2A -2.1(6) . .
Cl4A C6A C1A C2A 177.1(3) . .
C3A C2A C1A O1A 179.9(4) . .
Cl1A C2A C1A O1A 0.9(6) . .
C3A C2A C1A C6A 1.7(6) . .
Cl1A C2A C1A C6A -177.3(3) . .
K2 O2A C4A C3A -40.0(6) 2_645 .
K1 O2A C4A C3A 110.5(4) 2_545 .
K2 O2A C4A C5A 141.2(3) 2_645 .
K1 O2A C4A C5A -68.4(5) 2_545 .
C2A C3A C4A O2A 179.4(4) . .
Cl2A C3A C4A O2A -2.9(6) . .
C2A C3A C4A C5A -1.7(6) . .
Cl2A C3A C4A C5A 176.0(3) . .
C6A C5A C4A O2A -179.9(4) . .
Cl3A C5A C4A O2A 1.1(6) . .
C6A C5A C4A C3A 1.2(6) . .
Cl3A C5A C4A C3A -177.8(3) . .
C1B C2B C3B C4B 0.3(7) . .
Cl1B C2B C3B C4B -178.0(3) . .
C1B C2B C3B Cl2B -179.4(3) . .
Cl1B C2B C3B Cl2B 2.3(6) . .
O2B C4B C3B C2B 178.7(4) . .
C5B C4B C3B C2B 1.1(6) . .
O2B C4B C3B Cl2B -1.6(6) . .
C5B C4B C3B Cl2B -179.2(3) . .
K1 Cl2B C3B C2B -151.3(4) 2_645 .
K1 Cl2B C3B C4B 29.0(4) 2_645 .
