#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:50:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179939 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/34/7023419.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_7023419
loop_
_publ_author_name
'Arikawa, Yasuhiro'
'Ikeda, Ayumi'
'Matsumoto, Naoki'
'Umakoshi, Keisuke'
_publ_section_title
;
 Reactivity of a nitrosyl ligand on dinuclear ruthenium
 hydrotris(pyrazolyl)borato complexes toward a NO molecule.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11626
_journal_page_last               11631
_journal_paper_doi               10.1039/c3dt51319j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C24 H30 B3 Cl3 F4 N14 O Ru2'
_chemical_formula_sum            'C24 H30 B3 Cl3 F4 N14 O Ru2'
_chemical_formula_weight         947.52
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.519(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   9.2986(15)
_cell_length_b                   14.618(3)
_cell_length_c                   13.390(3)
_cell_measurement_reflns_used    5689
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.19
_cell_volume                     1789.5(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14890
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            darkBrown
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.820
_refine_diff_density_min         -1.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0617P)²+4.5419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                3692
_reflns_number_total             4230
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3dt51319j.txt
_cod_data_source_block           1051b
_cod_original_cell_volume        1789.5(5)
_cod_database_code               7023419
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
3 -X,-Y,-Z
4 +X,1/2-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.59849(3) 0.141928(17) 0.78166(2) 0.01677(11) Uani 1.0 4 d .
Cl1 Cl 0.50084(13) 0.2500 0.89191(9) 0.0204(3) Uani 1.0 2 d .
Cl2 Cl 0.2181(2) -0.2500 0.84592(14) 0.0490(5) Uani 1.0 2 d .
Cl3 Cl -0.0421(3) -0.39968(18) 0.85406(17) 0.0422(5) Uani 0.5000 4 d .
F1 F 1.1556(4) 0.2500 0.4863(3) 0.0390(9) Uani 1.0 2 d .
F2 F 0.9985(4) 0.2500 0.5986(3) 0.0374(8) Uani 1.0 2 d .
F3 F 0.9461(4) 0.1710(3) 0.4532(3) 0.0694(11) Uani 1.0 4 d .
O1 O 0.5599(4) 0.2500 0.6901(3) 0.0194(7) Uani 1.0 2 d .
N2 N 0.6783(4) 0.0584(2) 0.6846(3) 0.0219(6) Uani 1.0 4 d .
N3 N 0.6399(4) -0.0316(3) 0.6794(3) 0.0264(7) Uani 1.0 4 d .
N4 N 0.6411(4) 0.0417(2) 0.8854(2) 0.0199(6) Uani 1.0 4 d .
N5 N 0.6058(4) -0.0463(2) 0.8592(3) 0.0235(7) Uani 1.0 4 d .
N6 N 0.3983(3) 0.0798(2) 0.7328(2) 0.0204(6) Uani 1.0 4 d .
N7 N 0.3929(4) -0.0125(3) 0.7233(3) 0.0239(7) Uani 1.0 4 d .
N8 N 0.7956(4) 0.20297(19) 0.8301(2) 0.0195(6) Uani 1.0 4 d .
C1 C 0.7678(4) 0.0737(3) 0.6181(3) 0.0268(8) Uani 1.0 4 d .
C2 C 0.7875(5) -0.0078(4) 0.5693(3) 0.0339(10) Uani 1.0 4 d .
C3 C 0.7070(5) -0.0724(3) 0.6096(3) 0.0344(10) Uani 1.0 4 d .
C4 C 0.6963(4) 0.0416(3) 0.9857(3) 0.0256(8) Uani 1.0 4 d .
C5 C 0.6963(5) -0.0470(3) 1.0231(3) 0.0336(9) Uani 1.0 4 d .
C6 C 0.6384(5) -0.0998(3) 0.9414(4) 0.0348(10) Uani 1.0 4 d .
C7 C 0.2609(4) 0.1103(3) 0.7110(3) 0.0249(8) Uani 1.0 4 d .
C8 C 0.1654(5) 0.0371(3) 0.6873(3) 0.0313(9) Uani 1.0 4 d .
C9 C 0.2524(5) -0.0387(3) 0.6958(3) 0.0332(10) Uani 1.0 4 d .
C10 C 0.9342(4) 0.1748(3) 0.8579(3) 0.0232(7) Uani 1.0 4 d .
C11 C 1.0261(6) 0.2500 0.8768(4) 0.0266(11) Uani 1.0 2 d .
C12 C 0.5024(6) 0.2500 0.5851(4) 0.0229(10) Uani 1.0 2 d .
C13 C 0.0247(16) -0.2231(9) 0.8142(16) 0.095(6) Uani 0.5000 4 d .
C14 C -0.0618(16) -0.2966(11) 0.7750(12) 0.079(5) Uani 0.5000 4 d .
B1 B 0.5355(6) -0.0677(3) 0.7473(4) 0.0290(10) Uani 1.0 4 d .
B2 B 1.0103(7) 0.2500 0.4966(5) 0.0269(13) Uani 1.0 2 d .
H1 H 0.5168 -0.1347 0.7368 0.0348 Uiso 1.0 4 calc R
H2 H 0.8105 0.1308 0.6064 0.0322 Uiso 1.0 4 calc R
H3 H 0.8450 -0.0172 0.5183 0.0406 Uiso 1.0 4 calc R
H4 H 0.6996 -0.1352 0.5915 0.0413 Uiso 1.0 4 calc R
H5 H 0.7301 0.0941 1.0248 0.0307 Uiso 1.0 4 calc R
H6 H 0.7295 -0.0667 1.0910 0.0403 Uiso 1.0 4 calc R
H7 H 0.6237 -0.1641 0.9427 0.0418 Uiso 1.0 4 calc R
H8 H 0.2326 0.1727 0.7116 0.0299 Uiso 1.0 4 calc R
H9 H 0.0618 0.0393 0.6690 0.0376 Uiso 1.0 4 calc R
H10 H 0.2193 -0.0999 0.6843 0.0398 Uiso 1.0 4 calc R
H11 H 0.9649 0.1127 0.8637 0.0278 Uiso 1.0 4 calc R
H12 H 1.1293 0.2500 0.8981 0.0319 Uiso 1.0 2 calc R
H13 H 0.4914 0.1868 0.5604 0.0275 Uiso 0.5000 4 calc R
H14 H 0.5691 0.2830 0.5490 0.0275 Uiso 0.5000 4 calc R
H15 H 0.4067 0.2802 0.5729 0.0275 Uiso 0.5000 4 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ru1 Ru1 Cl1 49.79(3) yes 4_555 .
Ru1 Ru1 O1 37.52(9) yes 4_555 .
Ru1 Ru1 N2 127.17(9) yes 4_555 .
Ru1 Ru1 N4 136.84(9) yes 4_555 .
Ru1 Ru1 N6 116.05(9) yes 4_555 .
Ru1 Ru1 N8 64.00(8) yes 4_555 .
Cl1 Ru1 O1 79.30(11) yes . .
Cl1 Ru1 N2 176.72(9) yes . .
Cl1 Ru1 N4 95.83(9) yes . .
Cl1 Ru1 N6 93.59(9) yes . .
Cl1 Ru1 N8 86.35(9) yes . .
O1 Ru1 N2 97.43(14) yes . .
O1 Ru1 N4 174.35(13) yes . .
O1 Ru1 N6 95.90(13) yes . .
O1 Ru1 N8 84.21(13) yes . .
N2 Ru1 N4 87.43(13) yes . .
N2 Ru1 N6 86.92(12) yes . .
N2 Ru1 N8 93.15(12) yes . .
N4 Ru1 N6 87.22(12) yes . .
N4 Ru1 N8 92.66(12) yes . .
N6 Ru1 N8 179.86(12) yes . .
Ru1 Cl1 Ru1 80.41(5) yes . 4_555
C13 Cl2 C13 25.0(6) yes . 4_545
C13 Cl3 C14 27.4(7) yes 4_545 .
Ru1 O1 Ru1 104.97(18) yes . 4_555
Ru1 O1 C12 127.35(9) yes . .
Ru1 O1 C12 127.35(9) yes 4_555 .
Ru1 N2 N3 119.5(3) yes . .
Ru1 N2 C1 132.1(3) yes . .
N3 N2 C1 108.4(4) yes . .
N2 N3 C3 108.1(4) yes . .
N2 N3 B1 119.3(4) yes . .
C3 N3 B1 132.6(4) yes . .
Ru1 N4 N5 120.3(2) yes . .
Ru1 N4 C4 133.0(3) yes . .
N5 N4 C4 106.6(3) yes . .
N4 N5 C6 109.5(3) yes . .
N4 N5 B1 118.7(3) yes . .
C6 N5 B1 131.9(4) yes . .
Ru1 N6 N7 118.8(3) yes . .
Ru1 N6 C7 133.9(3) yes . .
N7 N6 C7 107.1(3) yes . .
N6 N7 C9 109.0(3) yes . .
N6 N7 B1 119.2(3) yes . .
C9 N7 B1 131.7(4) yes . .
Ru1 N8 N8 116.0(2) yes . 4_555
Ru1 N8 C10 135.9(3) yes . .
N8 N8 C10 107.9(3) yes 4_555 .
N2 C1 C2 108.7(4) yes . .
C1 C2 C3 106.0(4) yes . .
N3 C3 C2 108.8(4) yes . .
N4 C4 C5 109.7(4) yes . .
C4 C5 C6 105.2(4) yes . .
N5 C6 C5 109.0(4) yes . .
N6 C7 C8 109.8(4) yes . .
C7 C8 C9 105.1(4) yes . .
N7 C9 C8 108.8(4) yes . .
N8 C10 C11 109.7(4) yes . .
C10 C11 C10 104.8(4) yes . 4_555
Cl2 C13 Cl3 118.3(8) yes . 4_545
Cl2 C13 C13 77.5(15) yes . 4_545
Cl2 C13 C14 113.8(10) yes . .
Cl2 C13 C14 158(3) yes . 4_545
Cl3 C13 C13 154(3) yes 4_545 4_545
Cl3 C13 C14 127.5(11) yes 4_545 .
Cl3 C13 C14 65.9(13) yes 4_545 4_545
C13 C13 C14 39.2(14) yes 4_545 .
C13 C13 C14 108(2) yes 4_545 4_545
C14 C13 C14 69.0(14) yes . 4_545
Cl3 C14 C13 115.3(12) yes . .
Cl3 C14 C13 86.7(14) yes . 4_545
Cl3 C14 C14 145.3(13) yes . 4_545
C13 C14 C13 32.5(11) yes . 4_545
C13 C14 C14 39.2(9) yes . 4_545
C13 C14 C14 71.8(14) yes 4_545 4_545
N3 B1 N5 107.5(4) yes . .
N3 B1 N7 108.0(3) yes . .
N5 B1 N7 107.0(4) yes . .
F1 B2 F2 110.6(5) yes . .
F1 B2 F3 108.3(4) yes . .
F1 B2 F3 108.3(4) yes . 4_555
F2 B2 F3 108.0(4) yes . .
F2 B2 F3 108.0(4) yes . 4_555
F3 B2 F3 113.7(5) yes . 4_555
N2 C1 H2 125.653 no . .
C2 C1 H2 125.649 no . .
C1 C2 H3 127.001 no . .
C3 C2 H3 127.005 no . .
N3 C3 H4 125.594 no . .
C2 C3 H4 125.600 no . .
N4 C4 H5 125.162 no . .
C5 C4 H5 125.161 no . .
C4 C5 H6 127.381 no . .
C6 C5 H6 127.381 no . .
N5 C6 H7 125.503 no . .
C5 C6 H7 125.506 no . .
N6 C7 H8 125.081 no . .
C8 C7 H8 125.082 no . .
C7 C8 H9 127.434 no . .
C9 C8 H9 127.427 no . .
N7 C9 H10 125.575 no . .
C8 C9 H10 125.578 no . .
N8 C10 H11 125.161 no . .
C11 C10 H11 125.165 no . .
C10 C11 H12 127.576 no . .
C10 C11 H12 127.576 no 4_555 .
O1 C12 H13 109.473 no . .
O1 C12 H13 109.473 no . 4_555
O1 C12 H14 109.479 no . .
O1 C12 H14 109.479 no . 4_555
O1 C12 H15 109.466 no . .
O1 C12 H15 109.466 no . 4_555
H13 C12 H13 140.956 no . 4_555
H13 C12 H14 109.489 no . .
H13 C12 H14 53.604 no . 4_555
H13 C12 H15 109.454 no . .
H13 C12 H15 58.888 no . 4_555
H13 C12 H14 53.604 no 4_555 .
H13 C12 H14 109.489 no 4_555 4_555
H13 C12 H15 58.888 no 4_555 .
H13 C12 H15 109.454 no 4_555 4_555
H14 C12 H14 58.914 no . 4_555
H14 C12 H15 109.466 no . .
H14 C12 H15 140.952 no . 4_555
H14 C12 H15 140.952 no 4_555 .
H14 C12 H15 109.466 no 4_555 4_555
H15 C12 H15 53.589 no . 4_555
N3 B1 H1 111.373 no . .
N5 B1 H1 111.372 no . .
N7 B1 H1 111.367 no . .
C12 H13 H14 63.181 no . 4_555
C12 H13 H15 60.568 no . 4_555
H14 H13 H15 119.996 no 4_555 4_555
C12 H14 H13 63.216 no . 4_555
C12 H14 H14 60.543 no . 4_555
H13 H14 H14 120.004 no 4_555 4_555
C12 H15 H13 60.545 no . 4_555
C12 H15 H15 63.205 no . 4_555
H13 H15 H15 119.999 no 4_555 4_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ru1 Ru1 3.1596(6) yes 4_555
Ru1 Cl1 2.4473(11) yes .
Ru1 O1 1.992(3) yes .
Ru1 N2 2.021(4) yes .
Ru1 N4 2.008(3) yes .
Ru1 N6 2.067(3) yes .
Ru1 N8 2.035(3) yes .
Cl2 C13 1.814(14) yes .
Cl2 C13 1.814(14) yes 4_545
Cl3 C13 2.004(14) yes 4_545
Cl3 C14 1.832(16) yes .
F1 B2 1.383(8) yes .
F2 B2 1.390(8) yes .
F3 B2 1.379(5) yes .
O1 C12 1.410(7) yes .
N2 N3 1.362(5) yes .
N2 C1 1.344(6) yes .
N3 C3 1.353(6) yes .
N3 B1 1.540(7) yes .
N4 N5 1.358(5) yes .
N4 C4 1.347(5) yes .
N5 C6 1.339(6) yes .
N5 B1 1.554(6) yes .
N6 N7 1.356(5) yes .
N6 C7 1.333(5) yes .
N7 C9 1.347(6) yes .
N7 B1 1.535(6) yes .
N8 N8 1.375(4) yes 4_555
N8 C10 1.339(5) yes .
C1 C2 1.387(7) yes .
C2 C3 1.375(7) yes .
C4 C5 1.389(6) yes .
C5 C6 1.367(6) yes .
C7 C8 1.391(6) yes .
C8 C9 1.364(7) yes .
C10 C11 1.387(5) yes .
C13 C13 0.785(18) yes 4_545
C13 C14 1.39(2) yes .
C13 C14 0.92(2) yes 4_545
C14 C14 1.36(3) yes 4_545
C1 H2 0.950 no .
C2 H3 0.950 no .
C3 H4 0.950 no .
C4 H5 0.950 no .
C5 H6 0.950 no .
C6 H7 0.950 no .
C7 H8 0.950 no .
C8 H9 0.950 no .
C9 H10 0.950 no .
C10 H11 0.950 no .
C11 H12 0.950 no .
C12 H13 0.980 no .
C12 H13 0.980 no 4_555
C12 H14 0.980 no .
C12 H14 0.980 no 4_555
C12 H15 0.980 no .
C12 H15 0.980 no 4_555
B1 H1 1.000 no .
H13 H14 0.884 no 4_555
H13 H15 0.964 no 4_555
H14 H14 0.964 no 4_555
H15 H15 0.884 no 4_555
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Ru1 B1 3.138(5) no .
Cl1 N4 3.320(3) no 4_555
Cl1 N6 3.301(3) no 4_555
Cl1 N8 3.082(4) no 4_555
Cl2 Cl3 3.279(3) no .
O1 N2 3.015(4) no 4_555
O1 N6 3.014(4) no 4_555
O1 N8 2.700(5) no 4_555
O1 C1 3.463(5) no .
O1 C1 3.463(5) no 4_555
O1 C7 3.502(5) no .
O1 C7 3.502(5) no 4_555
N2 N5 2.973(5) no .
N2 N7 2.981(5) no .
N2 C10 3.454(5) no .
N2 C12 3.391(4) no .
N3 N4 2.958(5) no .
N3 N6 2.966(5) no .
N4 N7 2.973(4) no .
N4 C10 3.423(5) no .
N5 N6 2.966(4) no .
N6 C12 3.426(5) no .
N7 C6 3.597(5) no .
N8 C1 3.382(5) no .
N8 C4 3.385(5) no .
C1 C12 3.540(6) no .
Cl1 C6 3.540(5) no 2_657
Cl1 C6 3.540(5) no 3_657
Cl3 N3 3.563(4) no 4_445
Cl3 N5 3.381(4) no 4_445
Cl3 C6 3.386(6) no 4_445
F1 C3 3.260(6) no 2_756
F1 C3 3.260(6) no 3_756
F1 C12 3.254(7) no 1_655
F1 C14 3.514(16) no 2_656
F1 C14 3.514(16) no 3_656
F2 C1 3.394(5) no .
F2 C1 3.394(5) no 4_555
F2 C7 3.324(5) no 1_655
F2 C7 3.324(5) no 4_655
F2 C8 3.582(5) no 1_655
F2 C8 3.582(5) no 4_655
F3 C1 3.315(6) no .
F3 C2 3.502(6) no .
F3 C2 3.491(6) no 3_756
F3 C9 3.128(6) no 3_656
F3 C14 3.451(17) no 2_656
N3 Cl3 3.563(4) no 4_645
N4 C5 3.571(6) no 3_657
N5 Cl3 3.381(4) no 4_645
N6 C5 3.569(6) no 3_657
C1 F2 3.394(5) no .
C1 F3 3.315(6) no .
C2 F3 3.502(6) no .
C2 F3 3.491(6) no 3_756
C2 C8 3.567(6) no 3_656
C2 C9 3.566(6) no 3_656
C3 F1 3.260(6) no 2_746
C3 C14 3.384(15) no 4_645
C4 C6 3.532(7) no 3_657
C5 N4 3.571(6) no 3_657
C5 N6 3.569(6) no 3_657
C6 Cl1 3.540(5) no 2_647
C6 Cl3 3.386(6) no 4_645
C6 C4 3.532(7) no 3_657
C7 F2 3.324(5) no 1_455
C8 F2 3.582(5) no 1_455
C8 C2 3.567(6) no 3_656
C9 F3 3.128(6) no 3_656
C9 C2 3.566(6) no 3_656
C12 F1 3.254(7) no 1_455
C14 F1 3.514(16) no 2_646
C14 F3 3.451(17) no 2_646
C14 C3 3.384(15) no 4_445
Ru1 H2 3.3330 no .
Ru1 H5 3.3366 no .
Ru1 H8 3.3898 no .
Ru1 H11 3.4105 no .
Ru1 H13 3.0200 no .
Ru1 H14 3.2676 no 4_555
Ru1 H15 3.2353 no 4_555
Cl1 H5 3.3945 no .
Cl1 H5 3.3945 no 4_555
Cl1 H8 3.3357 no .
Cl1 H8 3.3357 no 4_555
O1 H2 3.2671 no .
O1 H2 3.2671 no 4_555
O1 H8 3.3076 no .
O1 H8 3.3076 no 4_555
N2 H1 3.3307 no .
N2 H3 3.1365 no .
N2 H4 3.1135 no .
N2 H11 3.3396 no .
N2 H13 2.8729 no .
N2 H14 3.0056 no 4_555
N2 H15 3.5778 no 4_555
N3 H2 3.1103 no .
N3 H3 3.1361 no .
N4 H1 3.3327 no .
N4 H6 3.1533 no .
N4 H7 3.1160 no .
N4 H11 3.2475 no .
N5 H5 3.0864 no .
N5 H6 3.1217 no .
N6 H1 3.3210 no .
N6 H9 3.1454 no .
N6 H10 3.1147 no .
N6 H13 3.0415 no .
N6 H15 2.9720 no 4_555
N7 H8 3.0806 no .
N7 H9 3.1249 no .
N8 H2 3.2029 no .
N8 H5 3.2060 no .
N8 H11 3.1111 no 4_555
N8 H12 3.1463 no .
C1 H4 3.1260 no .
C1 H11 3.5076 no .
C1 H13 3.0352 no .
C1 H14 2.8353 no 4_555
C3 H1 2.8206 no .
C3 H2 3.1249 no .
C4 H7 3.1115 no .
C4 H11 3.3877 no .
C6 H1 2.8129 no .
C6 H5 3.1078 no .
C7 H8 3.1830 no 4_555
C7 H10 3.1102 no .
C7 H13 3.3890 no .
C7 H15 3.5128 no .
C7 H15 2.9547 no 4_555
C9 H1 2.7966 no .
C9 H8 3.1055 no .
C10 H2 3.4150 no .
C10 H5 3.3968 no .
C10 H11 3.1183 no 4_555
C11 H11 2.0842 no 4_555
C12 H2 3.3203 no .
C12 H2 3.3203 no 4_555
C12 H8 3.4627 no .
C12 H8 3.4627 no 4_555
B1 H4 2.9699 no .
B1 H7 2.9527 no .
B1 H10 2.9445 no .
H1 H4 2.8077 no .
H1 H7 2.7875 no .
H1 H10 2.7738 no .
H2 H2 3.4843 no 4_555
H2 H3 2.5125 no .
H2 H11 3.4923 no .
H2 H13 3.0308 no .
H2 H14 3.1538 no .
H2 H14 2.5669 no 4_555
H3 H4 2.4998 no .
H5 H6 2.5129 no .
H5 H11 3.3487 no .
H6 H7 2.4952 no .
H8 H8 2.2596 no 4_555
H8 H9 2.5142 no .
H8 H13 3.4217 no .
H8 H15 3.1041 no .
H8 H15 2.7638 no 4_555
H9 H10 2.4945 no .
H11 H12 2.5136 no .
Cl1 H6 3.4633 no 2_657
Cl1 H6 3.4633 no 3_657
Cl1 H7 2.9599 no 2_657
Cl1 H7 2.9599 no 3_657
Cl1 H12 3.4705 no 1_455
Cl2 H5 2.8495 no 2_647
Cl2 H5 2.8495 no 3_657
Cl2 H10 3.0831 no .
Cl2 H10 3.0831 no 4_545
Cl3 H5 3.0553 no 2_647
Cl3 H9 3.4800 no 4_545
Cl3 H11 3.1174 no 4_445
F1 H3 3.4039 no 2_756
F1 H3 3.4039 no 3_756
F1 H4 2.4948 no 2_756
F1 H4 2.4948 no 3_756
F1 H8 3.1785 no 1_655
F1 H8 3.1785 no 4_655
F1 H13 3.2336 no 1_655
F1 H13 3.2336 no 4_655
F1 H15 2.4501 no 1_655
F1 H15 2.4501 no 4_655
F2 H2 2.4838 no .
F2 H2 2.4838 no 4_555
F2 H8 2.6652 no 1_655
F2 H8 2.6652 no 4_655
F2 H9 3.2434 no 1_655
F2 H9 3.2434 no 4_655
F3 H2 2.6633 no .
F3 H3 3.0847 no .
F3 H3 2.9505 no 3_756
F3 H4 3.4929 no 3_756
F3 H9 3.4764 no 1_655
F3 H9 3.4772 no 3_656
F3 H10 2.4082 no 3_656
N4 H6 3.5365 no 3_657
N6 H6 2.8350 no 3_657
N7 H3 3.5961 no 3_656
N7 H6 3.1390 no 3_657
C1 H9 2.7404 no 1_655
C2 H9 2.7422 no 1_655
C3 H13 3.1389 no 3_656
C3 H15 3.2852 no 2_646
C5 H11 3.3760 no 3_757
C5 H12 3.4522 no 2_747
C6 H5 3.5386 no 3_657
C6 H7 3.4546 no 4_545
C6 H12 3.5227 no 2_747
C7 H3 3.3387 no 3_656
C7 H6 2.7118 no 3_657
C8 H2 3.5546 no 1_455
C8 H3 3.4873 no 1_455
C8 H3 2.7521 no 3_656
C8 H6 2.9828 no 3_657
C8 H11 3.4478 no 1_455
C9 H3 2.9596 no 3_656
C9 H6 3.2212 no 3_657
C10 H6 3.4585 no 3_757
C10 H9 3.5806 no 1_655
C11 H6 3.4885 no 2_757
C11 H6 3.4885 no 3_757
C11 H8 3.3776 no 1_655
C11 H8 3.3776 no 4_655
C12 H4 3.2114 no 2_656
C12 H4 3.2114 no 3_656
C13 H5 3.4072 no 3_657
C13 H10 3.2704 no .
C14 H4 3.1556 no 4_445
C14 H10 3.4284 no 4_545
B2 H2 3.1059 no .
B2 H2 3.1059 no 4_555
B2 H4 3.5557 no 2_756
B2 H4 3.5557 no 3_756
B2 H8 3.4156 no 1_655
B2 H8 3.4156 no 4_655
H1 H1 3.3715 no 4_545
H2 F2 2.4838 no .
H2 F3 2.6633 no .
H2 C8 3.5546 no 1_655
H2 B2 3.1059 no .
H2 H9 2.6903 no 1_655
H3 F1 3.4039 no 2_746
H3 F3 3.0847 no .
H3 F3 2.9505 no 3_756
H3 N7 3.5961 no 3_656
H3 C7 3.3387 no 3_656
H3 C8 3.4873 no 1_655
H3 C8 2.7521 no 3_656
H3 C9 2.9596 no 3_656
H3 H3 3.0531 no 3_756
H3 H9 2.7081 no 1_655
H3 H9 2.8184 no 3_656
H3 H10 3.1710 no 3_656
H4 F1 2.4948 no 2_746
H4 F3 3.4929 no 3_756
H4 C12 3.2114 no 2_646
H4 C14 3.1556 no 4_645
H4 B2 3.5557 no 2_746
H4 H4 3.3551 no 4_545
H4 H13 3.5694 no 2_646
H4 H13 2.5578 no 3_656
H4 H14 3.0812 no 2_646
H4 H14 3.5675 no 3_656
H4 H15 2.5607 no 2_646
H4 H15 3.0858 no 3_656
H5 Cl2 2.8495 no 2_657
H5 Cl3 3.0553 no 2_657
H5 C6 3.5386 no 3_657
H5 C13 3.4072 no 3_657
H5 H7 3.5473 no 3_657
H6 Cl1 3.4633 no 2_647
H6 N4 3.5365 no 3_657
H6 N6 2.8350 no 3_657
H6 N7 3.1390 no 3_657
H6 C7 2.7118 no 3_657
H6 C8 2.9828 no 3_657
H6 C9 3.2212 no 3_657
H6 C10 3.4585 no 3_757
H6 C11 3.4885 no 2_747
H6 H8 3.0277 no 3_657
H6 H9 3.4602 no 3_657
H6 H11 2.8749 no 3_757
H6 H12 2.9751 no 2_747
H7 Cl1 2.9599 no 2_647
H7 C6 3.4546 no 4_545
H7 H5 3.5473 no 3_657
H7 H7 2.5122 no 4_545
H7 H12 3.1002 no 2_747
H8 F1 3.1785 no 1_455
H8 F2 2.6652 no 1_455
H8 C11 3.3776 no 1_455
H8 B2 3.4156 no 1_455
H8 H6 3.0277 no 3_657
H8 H12 3.0513 no 1_455
H9 Cl3 3.4800 no 4_545
H9 F2 3.2434 no 1_455
H9 F3 3.4764 no 1_455
H9 F3 3.4772 no 3_656
H9 C1 2.7404 no 1_455
H9 C2 2.7422 no 1_455
H9 C10 3.5806 no 1_455
H9 H2 2.6903 no 1_455
H9 H3 2.7081 no 1_455
H9 H3 2.8184 no 3_656
H9 H6 3.4602 no 3_657
H9 H11 3.1009 no 1_455
H10 Cl2 3.0831 no .
H10 F3 2.4082 no 3_656
H10 C13 3.2704 no .
H10 C14 3.4284 no 4_545
H10 H3 3.1710 no 3_656
H11 Cl3 3.1174 no 4_645
H11 C5 3.3760 no 3_757
H11 C8 3.4478 no 1_655
H11 H6 2.8749 no 3_757
H11 H9 3.1009 no 1_655
H12 Cl1 3.4705 no 1_655
H12 C5 3.4522 no 2_757
H12 C5 3.4522 no 3_757
H12 C6 3.5227 no 2_757
H12 C6 3.5227 no 3_757
H12 H6 2.9751 no 2_757
H12 H6 2.9751 no 3_757
H12 H7 3.1002 no 2_757
H12 H7 3.1002 no 3_757
H12 H8 3.0513 no 1_655
H12 H8 3.0513 no 4_655
H13 F1 3.2336 no 1_455
H13 C3 3.1389 no 3_656
H13 H4 3.5694 no 2_656
H13 H4 2.5578 no 3_656
H14 H4 3.0812 no 2_656
H14 H4 3.5675 no 3_656
H15 F1 2.4501 no 1_455
H15 C3 3.2852 no 2_656
H15 H4 2.5607 no 2_656
H15 H4 3.0858 no 3_656
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Ru1 Ru1 Cl1 Ru1 0.0 no 4_555 . 4_555
Cl1 Ru1 Ru1 Cl1 0.00(4) no . 4_555 .
Cl1 Ru1 Ru1 O1 -134.56(4) no . 4_555 .
Cl1 Ru1 Ru1 N2 -178.42(4) no . 4_555 4_555
Cl1 Ru1 Ru1 N4 45.02(4) no . 4_555 4_555
Cl1 Ru1 Ru1 N6 -71.22(4) no . 4_555 4_555
Cl1 Ru1 Ru1 N8 108.63(4) no . 4_555 4_555
Ru1 Ru1 O1 Ru1 0.0 no 4_555 . 4_555
Ru1 Ru1 O1 C12 -173.7(5) no 4_555 . .
O1 Ru1 Ru1 Cl1 134.56(19) no . 4_555 .
O1 Ru1 Ru1 O1 0.00(19) no . 4_555 .
O1 Ru1 Ru1 N2 -43.86(19) no . 4_555 4_555
O1 Ru1 Ru1 N4 179.58(19) no . 4_555 4_555
O1 Ru1 Ru1 N6 63.33(19) no . 4_555 4_555
O1 Ru1 Ru1 N8 -116.81(19) no . 4_555 4_555
Ru1 Ru1 N2 N3 -164.59(13) no 4_555 . .
Ru1 Ru1 N2 C1 14.9(3) no 4_555 . .
N2 Ru1 Ru1 Cl1 178.42(10) no . 4_555 .
N2 Ru1 Ru1 O1 43.86(10) no . 4_555 .
N2 Ru1 Ru1 N2 0.00(11) no . 4_555 4_555
N2 Ru1 Ru1 N4 -136.56(10) no . 4_555 4_555
N2 Ru1 Ru1 N6 107.19(10) no . 4_555 4_555
N2 Ru1 Ru1 N8 -72.95(10) no . 4_555 4_555
Ru1 Ru1 N4 N5 168.81(12) no 4_555 . .
Ru1 Ru1 N4 C4 -7.6(4) no 4_555 . .
N4 Ru1 Ru1 Cl1 -45.02(13) no . 4_555 .
N4 Ru1 Ru1 O1 -179.58(13) no . 4_555 .
N4 Ru1 Ru1 N2 136.56(13) no . 4_555 4_555
N4 Ru1 Ru1 N4 0.00(14) no . 4_555 4_555
N4 Ru1 Ru1 N6 -116.25(13) no . 4_555 4_555
N4 Ru1 Ru1 N8 63.61(13) no . 4_555 4_555
Ru1 Ru1 N6 N7 174.77(14) no 4_555 . .
Ru1 Ru1 N6 C7 -9.3(3) no 4_555 . .
N6 Ru1 Ru1 Cl1 71.22(9) no . 4_555 .
N6 Ru1 Ru1 O1 -63.33(9) no . 4_555 .
N6 Ru1 Ru1 N2 -107.19(9) no . 4_555 4_555
N6 Ru1 Ru1 N4 116.25(9) no . 4_555 4_555
N6 Ru1 Ru1 N6 0.00(9) no . 4_555 4_555
N6 Ru1 Ru1 N8 179.86(9) no . 4_555 4_555
Ru1 Ru1 N8 N8 0.00(14) no 4_555 . 4_555
Ru1 Ru1 N8 C10 -174.8(3) no 4_555 . .
N8 Ru1 Ru1 Cl1 -108.63(10) no . 4_555 .
N8 Ru1 Ru1 O1 116.81(10) no . 4_555 .
N8 Ru1 Ru1 N2 72.95(10) no . 4_555 4_555
N8 Ru1 Ru1 N4 -63.61(10) no . 4_555 4_555
N8 Ru1 Ru1 N6 -179.86(10) no . 4_555 4_555
N8 Ru1 Ru1 N8 0.00(10) no . 4_555 4_555
Cl1 Ru1 O1 Ru1 33.63(14) no . . 4_555
Cl1 Ru1 O1 C12 -140.1(3) no . . .
O1 Ru1 Cl1 Ru1 -26.21(10) no . . 4_555
Cl1 Ru1 N4 N5 135.9(2) no . . .
Cl1 Ru1 N4 C4 -40.4(3) no . . .
N4 Ru1 Cl1 Ru1 150.89(9) no . . 4_555
Cl1 Ru1 N6 N7 -138.80(18) no . . .
Cl1 Ru1 N6 C7 37.1(3) no . . .
N6 Ru1 Cl1 Ru1 -121.54(9) no . . 4_555
Cl1 Ru1 N8 N8 -46.48(18) no . . 4_555
Cl1 Ru1 N8 C10 138.7(3) no . . .
N8 Ru1 Cl1 Ru1 58.59(8) no . . 4_555
O1 Ru1 N2 N3 -139.4(2) no . . .
O1 Ru1 N2 C1 40.1(3) no . . .
N2 Ru1 O1 Ru1 -146.17(16) no . . 4_555
N2 Ru1 O1 C12 40.1(3) no . . .
O1 Ru1 N6 N7 141.6(2) no . . .
O1 Ru1 N6 C7 -42.5(3) no . . .
N6 Ru1 O1 Ru1 126.18(16) no . . 4_555
N6 Ru1 O1 C12 -47.6(3) no . . .
O1 Ru1 N8 N8 33.1(2) no . . 4_555
O1 Ru1 N8 C10 -141.7(3) no . . .
N8 Ru1 O1 Ru1 -53.74(17) no . . 4_555
N8 Ru1 O1 C12 132.5(3) no . . .
N2 Ru1 N4 N5 -44.4(3) no . . .
N2 Ru1 N4 C4 139.2(3) no . . .
N4 Ru1 N2 N3 43.5(2) no . . .
N4 Ru1 N2 C1 -137.0(3) no . . .
N2 Ru1 N6 N7 44.4(2) no . . .
N2 Ru1 N6 C7 -139.6(3) no . . .
N6 Ru1 N2 N3 -43.85(19) no . . .
N6 Ru1 N2 C1 135.7(3) no . . .
N2 Ru1 N8 N8 130.3(2) no . . 4_555
N2 Ru1 N8 C10 -44.6(3) no . . .
N8 Ru1 N2 N3 136.03(19) no . . .
N8 Ru1 N2 C1 -44.5(3) no . . .
N4 Ru1 N6 N7 -43.1(2) no . . .
N4 Ru1 N6 C7 132.8(3) no . . .
N6 Ru1 N4 N5 42.6(3) no . . .
N6 Ru1 N4 C4 -133.8(3) no . . .
N4 Ru1 N8 N8 -142.2(2) no . . 4_555
N4 Ru1 N8 C10 43.0(3) no . . .
N8 Ru1 N4 N5 -137.5(3) no . . .
N8 Ru1 N4 C4 46.2(3) no . . .
C13 Cl2 C13 Cl3 -157(3) no . 4_545 .
C13 Cl2 C13 C13 0.0(16) no . 4_545 .
C13 Cl2 C13 C14 15.3(16) no . 4_545 4_545
C13 Cl2 C13 C14 108(5) no . 4_545 .
C13 Cl2 C13 Cl3 157(3) no 4_545 . 4_545
C13 Cl2 C13 C13 0.0(16) no 4_545 . 4_545
C13 Cl2 C13 C14 -15.3(16) no 4_545 . .
C13 Cl2 C13 C14 -108(5) no 4_545 . 4_545
C13 Cl3 C14 C13 -16.0(12) no 4_545 . .
C13 Cl3 C14 C13 0.0(12) no 4_545 . 4_545
C13 Cl3 C14 C14 -50.7(18) no 4_545 . 4_545
C14 Cl3 C13 Cl2 -155(3) no . 4_545 .
C14 Cl3 C13 C13 82(4) no . 4_545 .
C14 Cl3 C13 C14 33.0(13) no . 4_545 4_545
C14 Cl3 C13 C14 0.0(11) no . 4_545 .
Ru1 N2 N3 C3 -179.98(16) no . . .
Ru1 N2 N3 B1 0.4(4) no . . .
Ru1 N2 C1 C2 -179.60(19) no . . .
N3 N2 C1 C2 -0.1(4) no . . .
C1 N2 N3 C3 0.4(4) no . . .
C1 N2 N3 B1 -179.2(3) no . . .
N2 N3 C3 C2 -0.6(4) no . . .
N2 N3 B1 N5 -57.2(4) no . . .
N2 N3 B1 N7 58.0(4) no . . .
C3 N3 B1 N5 123.3(4) no . . .
C3 N3 B1 N7 -121.6(4) no . . .
B1 N3 C3 C2 179.0(4) no . . .
Ru1 N4 N5 C6 -177.26(18) no . . .
Ru1 N4 N5 B1 1.4(4) no . . .
Ru1 N4 C4 C5 176.9(3) no . . .
N5 N4 C4 C5 0.2(4) no . . .
C4 N4 N5 C6 -0.0(4) no . . .
C4 N4 N5 B1 178.7(3) no . . .
N4 N5 C6 C5 -0.1(5) no . . .
N4 N5 B1 N3 56.2(5) no . . .
N4 N5 B1 N7 -59.6(5) no . . .
C6 N5 B1 N3 -125.4(5) no . . .
C6 N5 B1 N7 118.7(5) no . . .
B1 N5 C6 C5 -178.6(4) no . . .
Ru1 N6 N7 C9 176.86(16) no . . .
Ru1 N6 N7 B1 -1.0(4) no . . .
Ru1 N6 C7 C8 -176.2(2) no . . .
N7 N6 C7 C8 0.1(4) no . . .
C7 N6 N7 C9 -0.1(4) no . . .
C7 N6 N7 B1 -177.9(3) no . . .
N6 N7 C9 C8 0.0(4) no . . .
N6 N7 B1 N3 -56.9(4) no . . .
N6 N7 B1 N5 58.6(4) no . . .
C9 N7 B1 N3 125.8(4) no . . .
C9 N7 B1 N5 -118.7(4) no . . .
B1 N7 C9 C8 177.5(4) no . . .
Ru1 N8 N8 Ru1 0.0(3) no . 4_555 4_555
Ru1 N8 N8 C10 -176.24(16) no . 4_555 4_555
Ru1 N8 C10 C11 175.4(3) no . . .
N8 N8 C10 C11 0.3(4) no 4_555 . .
C10 N8 N8 Ru1 176.2(3) no . 4_555 4_555
C10 N8 N8 C10 0.0(4) no . 4_555 4_555
N2 C1 C2 C3 -0.3(4) no . . .
C1 C2 C3 N3 0.6(4) no . . .
N4 C4 C5 C6 -0.2(5) no . . .
C4 C5 C6 N5 0.2(5) no . . .
N6 C7 C8 C9 -0.1(4) no . . .
C7 C8 C9 N7 0.0(5) no . . .
N8 C10 C11 C10 -0.5(5) no . . 4_555
Cl2 C13 C13 Cl2 0.00(7) no . 4_545 .
Cl2 C13 C13 Cl3 130(5) no . 4_545 .
Cl2 C13 C13 C14 -158(3) no . 4_545 4_545
Cl2 C13 C13 C14 -158(3) no . 4_545 .
Cl2 C13 C14 Cl3 54.9(18) no . . .
Cl2 C13 C14 C13 24.1(12) no . . 4_545
Cl2 C13 C14 C14 -156(2) no . . 4_545
Cl2 C13 C14 Cl3 -106(4) no . 4_545 4_545
Cl2 C13 C14 C13 102(5) no . 4_545 4_545
Cl2 C13 C14 C14 102(4) no . 4_545 .
Cl3 C13 C13 Cl2 -130(5) no 4_545 4_545 .
Cl3 C13 C13 Cl3 0(9) no 4_545 4_545 .
Cl3 C13 C13 C14 72(4) no 4_545 4_545 4_545
Cl3 C13 C13 C14 72(6) no 4_545 4_545 .
Cl3 C13 C14 Cl3 -117.0(14) no 4_545 . .
Cl3 C13 C14 C13 -148(3) no 4_545 . 4_545
Cl3 C13 C14 C14 32.2(10) no 4_545 . 4_545
Cl3 C13 C14 Cl3 0.00(8) no 4_545 4_545 4_545
Cl3 C13 C14 C13 -152(2) no 4_545 4_545 4_545
Cl3 C13 C14 C14 -152.4(10) no 4_545 4_545 .
C13 C13 C14 Cl3 31(3) no 4_545 . .
C13 C13 C14 C13 0(3) no 4_545 . 4_545
C14 C13 C13 Cl2 158(3) no . 4_545 .
C14 C13 C13 Cl3 -72(4) no . 4_545 .
C14 C13 C13 C14 0(4) no . 4_545 4_545
C14 C13 C13 C14 0.0(11) no . 4_545 .
C13 C13 C14 Cl3 152(3) no 4_545 4_545 4_545
C13 C13 C14 C13 0.0(16) no 4_545 4_545 4_545
C13 C13 C14 C14 0(3) no 4_545 4_545 .
C14 C13 C13 Cl2 158(3) no 4_545 4_545 .
C14 C13 C13 Cl3 -72(6) no 4_545 4_545 .
C14 C13 C13 C14 0.0(11) no 4_545 4_545 4_545
C14 C13 C13 C14 0(4) no 4_545 4_545 .
C14 C13 C14 Cl3 152.4(12) no . 4_545 4_545
C14 C13 C14 C13 0.0(19) no . 4_545 4_545
C14 C13 C14 C14 0.0(8) no . 4_545 .
C14 C13 C14 Cl3 -149.2(18) no 4_545 . .
C14 C13 C14 C14 0.0(11) no 4_545 . 4_545
Cl3 C14 C14 Cl3 0(4) no . 4_545 4_545
Cl3 C14 C14 C13 54.4(17) no . 4_545 4_545
Cl3 C14 C14 C13 54(3) no . 4_545 .
C13 C14 C14 Cl3 -54(3) no . 4_545 4_545
C13 C14 C14 C13 0.0(16) no . 4_545 4_545
C13 C14 C14 C13 0.0(14) no . 4_545 .
C13 C14 C14 Cl3 -54(3) no 4_545 4_545 4_545
C13 C14 C14 C13 0.0(14) no 4_545 4_545 4_545
C13 C14 C14 C13 0.0(16) no 4_545 4_545 .
