#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179717 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001930.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_7001930
loop_
_publ_author_name
'Fawcett, John'
'Harding, Duncan A. J.'
'Hope, Eric G.'
'Singh, Kuldip'
'Solan, Gregory A.'
_publ_section_title
;
 N-Heterocyclic carbene-containing ruthenium difluoro complexes and
 their reactivity towards BF3
;
_journal_issue                   34
_journal_name_full               'Dalton Transactions'
_journal_page_first              6861
_journal_page_last               6870
_journal_paper_doi               10.1039/b906321h
_journal_year                    2009
_chemical_formula_moiety         '(C45 H48 B F4 N4 O3 Ru)+ (B F4)- 3(C H Cl3)'
_chemical_formula_sum            'C48 H51 B2 Cl9 F8 N4 O3 Ru'
_chemical_formula_weight         1325.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.372(2)
_cell_length_b                   14.6632(18)
_cell_length_c                   24.624(3)
_cell_measurement_reflns_used    920
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.47
_cell_measurement_theta_min      2.49
_cell_volume                     5911.4(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35580
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 13317 reflections (SADABS); Rint 0.047 before
correction and 0.037 after.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0860P)²+17.6559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                3729
_reflns_number_total             4446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906321h.txt
_cod_data_source_block           04113a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7001930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.82231(3) 0.2500 0.79871(2) 0.0240(2) Uani 1 2 d S . .
N1 N 0.8069(3) 0.0474(3) 0.75272(19) 0.0347(11) Uani 1 1 d . . .
N2 N 0.8043(3) 0.0429(3) 0.83926(18) 0.0343(11) Uani 1 1 d . . .
O1 O 0.9438(4) 0.2500 0.7022(2) 0.0399(14) Uani 1 2 d S . .
O2 O 0.9675(3) 0.2500 0.8733(2) 0.0404(14) Uani 1 2 d S . .
O3 O 0.7047(3) 0.2500 0.8975(2) 0.0380(13) Uani 1 2 d S . .
C1 C 0.8140(3) 0.1019(4) 0.7970(2) 0.0314(13) Uani 1 1 d . . .
C2 C 0.7924(4) -0.0425(4) 0.7676(3) 0.0464(16) Uani 1 1 d . . .
H2 H 0.7854 -0.0917 0.7443 0.056 Uiso 1 1 calc R . .
C3 C 0.7903(4) -0.0449(4) 0.8214(3) 0.0482(16) Uani 1 1 d . . .
H3 H 0.7811 -0.0960 0.8429 0.058 Uiso 1 1 calc R . .
C4 C 0.8984(5) 0.2500 0.7359(3) 0.0290(18) Uani 1 2 d S . .
C5 C 0.9122(5) 0.2500 0.8446(3) 0.0312(18) Uani 1 2 d S . .
C6 C 0.7472(5) 0.2500 0.8616(3) 0.0300(18) Uani 1 2 d S . .
C7 C 0.8251(4) 0.0688(4) 0.6964(2) 0.0379(14) Uani 1 1 d . . .
C8 C 0.9062(4) 0.0604(4) 0.6799(3) 0.0468(16) Uani 1 1 d . . .
C9 C 0.9241(5) 0.0767(5) 0.6268(3) 0.068(2) Uani 1 1 d . . .
H9 H 0.9782 0.0731 0.6156 0.082 Uiso 1 1 calc R . .
C10 C 0.8651(7) 0.0983(6) 0.5892(3) 0.083(3) Uani 1 1 d . . .
C11 C 0.7843(6) 0.1013(5) 0.6064(3) 0.069(2) Uani 1 1 d . . .
H11 H 0.7438 0.1150 0.5813 0.083 Uiso 1 1 calc R . .
C12 C 0.7618(4) 0.0841(4) 0.6607(2) 0.0470(16) Uani 1 1 d . . .
C13 C 0.9729(4) 0.0322(5) 0.7187(3) 0.060(2) Uani 1 1 d . . .
H13A H 0.9839 0.0813 0.7434 0.090 Uiso 1 1 d R . .
H13B H 1.0215 0.0179 0.6987 0.090 Uiso 1 1 d R . .
H13C H 0.9557 -0.0205 0.7388 0.090 Uiso 1 1 d R . .
C14 C 0.8855(8) 0.1164(9) 0.5302(3) 0.137(5) Uani 1 1 d . . .
H14A H 0.9151 0.0657 0.5154 0.205 Uiso 1 1 d R . .
H14B H 0.9183 0.1705 0.5276 0.205 Uiso 1 1 d R . .
H14C H 0.8357 0.1249 0.5103 0.205 Uiso 1 1 d R . .
C15 C 0.6733(4) 0.0752(6) 0.6765(3) 0.062(2) Uani 1 1 d . . .
H15A H 0.6523 0.0179 0.6638 0.094 Uiso 1 1 d R . .
H15B H 0.6425 0.1242 0.6607 0.094 Uiso 1 1 d R . .
H15C H 0.6688 0.0779 0.7154 0.094 Uiso 1 1 d R . .
C16 C 0.8129(3) 0.0615(4) 0.8968(2) 0.0355(14) Uani 1 1 d . . .
C17 C 0.8913(4) 0.0658(4) 0.9183(2) 0.0415(15) Uani 1 1 d . . .
C18 C 0.8993(4) 0.0831(5) 0.9732(3) 0.0475(16) Uani 1 1 d . . .
H18 H 0.9513 0.0883 0.9880 0.057 Uiso 1 1 calc R . .
C19 C 0.8321(4) 0.0928(5) 1.0065(3) 0.0487(16) Uani 1 1 d . . .
C20 C 0.7556(4) 0.0814(4) 0.9845(2) 0.0441(16) Uani 1 1 d . . .
H20 H 0.7103 0.0857 1.0071 0.053 Uiso 1 1 calc R . .
C21 C 0.7435(3) 0.0635(4) 0.9294(2) 0.0374(14) Uani 1 1 d . . .
C22 C 0.9658(4) 0.0437(5) 0.8845(3) 0.0503(17) Uani 1 1 d . . .
H22A H 0.9707 -0.0212 0.8808 0.075 Uiso 1 1 d R . .
H22B H 1.0138 0.0674 0.9020 0.075 Uiso 1 1 d R . .
H22C H 0.9604 0.0708 0.8492 0.075 Uiso 1 1 d R . .
C23 C 0.8412(5) 0.1143(6) 1.0665(3) 0.064(2) Uani 1 1 d . . .
H23A H 0.7897 0.1060 1.0844 0.096 Uiso 1 1 d R . .
H23B H 0.8586 0.1765 1.0706 0.096 Uiso 1 1 d R . .
H23C H 0.8811 0.0744 1.0823 0.096 Uiso 1 1 d R . .
C24 C 0.6595(3) 0.0479(4) 0.9070(2) 0.0436(15) Uani 1 1 d . . .
H24A H 0.6555 0.0741 0.8714 0.065 Uiso 1 1 d R . .
H24B H 0.6201 0.0761 0.9305 0.065 Uiso 1 1 d R . .
H24C H 0.6488 -0.0164 0.9050 0.065 Uiso 1 1 d R . .
B1 B 0.6338(6) 0.2500 0.7661(4) 0.037(2) Uani 1 2 d S . .
F1 F 0.7195(3) 0.2500 0.7456(2) 0.0492(13) Uani 1 2 d S . .
F2 F 0.6228(2) 0.1725(3) 0.79686(13) 0.0473(9) Uani 1 1 d . . .
F3 F 0.5811(3) 0.2500 0.72127(19) 0.0462(13) Uani 1 2 d S . .
B2 B 0.6690(8) 0.7500 0.8772(5) 0.067(4) Uani 1 2 d S . .
F4 F 0.7238(4) 0.7500 0.8360(3) 0.090(2) Uani 1 2 d S A .
F5 F 0.6067(6) 0.8141(7) 0.8549(4) 0.081(3) Uani 0.50 1 d P A 1
F6 F 0.7071(6) 0.8191(6) 0.9143(4) 0.066(2) Uani 0.50 1 d P A 1
F7' F 0.6397(10) 0.8123(8) 0.8989(6) 0.121(5) Uani 0.50 1 d P A 2
C25 C 0.9359(8) 0.7500 0.5921(7) 0.106(5) Uani 1 2 d S . .
H25 H 0.9954 0.7500 0.5969 0.128 Uiso 1 2 calc SR . .
Cl1 Cl 0.9159(3) 0.7500 0.5191(2) 0.1306(16) Uani 1 2 d S . .
Cl2 Cl 0.9011(3) 0.8502(2) 0.61476(17) 0.1688(18) Uani 1 1 d . . .
C26 C 0.616(2) 0.7500 0.7299(9) 0.071(7) Uani 0.50 2 d SP . 1
Cl3 Cl 0.7101(4) 0.7500 0.69300(19) 0.0640(14) Uani 0.50 2 d SP . 1
C26' C 0.5541(18) 0.7500 0.7385(9) 0.062(6) Uani 0.50 2 d SP . 2
Cl3' Cl 0.4490(4) 0.7500 0.7369(3) 0.103(2) Uani 0.50 2 d SP . 2
Cl4 Cl 0.5803(3) 0.8478(3) 0.70921(19) 0.1728(17) Uani 1 1 d . . .
H26 H 0.5930 0.7500 0.7715 0.207 Uiso 1 2 d SR . .
C27 C 0.8658(6) 0.7500 0.9652(4) 0.058(3) Uani 1 2 d S . .
H27 H 0.8057 0.7500 0.9437 0.069 Uiso 1 2 d SR . .
Cl5 Cl 0.8607(3) 0.8631(3) 0.97102(18) 0.0767(12) Uani 0.50 1 d P . .
Cl6 Cl 0.9364(3) 0.7160(4) 0.9151(2) 0.111(2) Uani 0.50 1 d P . .
Cl7 Cl 0.8955(3) 0.7035(4) 1.0290(2) 0.1111(19) Uani 0.50 1 d P . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 '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
_geom_angle_publ_flag
C5 Ru1 C6 90.9(3) . . ?
C5 Ru1 C4 88.7(3) . . ?
C6 Ru1 C4 179.6(3) . . ?
C5 Ru1 F1 179.7(3) . . ?
C6 Ru1 F1 89.4(3) . . ?
C4 Ru1 F1 91.0(3) . . ?
C5 Ru1 C1 93.49(13) . . ?
C6 Ru1 C1 88.63(14) . . ?
C4 Ru1 C1 91.39(14) . . ?
F1 Ru1 C1 86.52(13) . . ?
C5 Ru1 C1 93.49(14) . 7_565 ?
C6 Ru1 C1 88.63(14) . 7_565 ?
C4 Ru1 C1 91.39(14) . 7_565 ?
F1 Ru1 C1 86.52(13) . 7_565 ?
C1 Ru1 C1 172.5(3) . 7_565 ?
C1 N1 C2 111.2(5) . . ?
C1 N1 C7 128.5(5) . . ?
C2 N1 C7 119.5(5) . . ?
C1 N2 C3 111.6(5) . . ?
C1 N2 C16 128.0(5) . . ?
C3 N2 C16 120.2(5) . . ?
N1 C1 N2 103.3(5) . . ?
N1 C1 Ru1 127.4(4) . . ?
N2 C1 Ru1 128.8(4) . . ?
C3 C2 N1 107.1(6) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.8(6) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
O1 C4 Ru1 176.9(7) . . ?
O2 C5 Ru1 179.6(6) . . ?
O3 C6 Ru1 179.8(7) . . ?
C12 C7 C8 123.0(6) . . ?
C12 C7 N1 119.4(5) . . ?
C8 C7 N1 117.1(5) . . ?
C9 C8 C7 118.0(7) . . ?
C9 C8 C13 120.0(7) . . ?
C7 C8 C13 121.9(6) . . ?
C8 C9 C10 122.5(7) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 118.0(7) . . ?
C9 C10 C14 122.1(9) . . ?
C11 C10 C14 119.9(10) . . ?
C10 C11 C12 122.3(8) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C11 116.0(6) . . ?
C7 C12 C15 122.9(6) . . ?
C11 C12 C15 120.9(6) . . ?
C8 C13 H13A 109.3 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.6 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.9 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.1 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.6 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.2 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 122.2(5) . . ?
C17 C16 N2 118.2(5) . . ?
C21 C16 N2 119.2(5) . . ?
C18 C17 C16 118.0(6) . . ?
C18 C17 C22 120.1(6) . . ?
C16 C17 C22 121.6(5) . . ?
C17 C18 C19 121.7(6) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 118.6(6) . . ?
C20 C19 C23 119.9(6) . . ?
C18 C19 C23 121.4(6) . . ?
C19 C20 C21 122.4(6) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C16 C21 C20 116.7(6) . . ?
C16 C21 C24 122.3(5) . . ?
C20 C21 C24 121.0(5) . . ?
C17 C22 H22A 109.4 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.6 . . ?
C19 C23 H23B 109.2 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.6 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.6 . . ?
C21 C24 H24B 109.2 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.6 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F2 B1 F2 111.2(7) . 7_565 ?
F2 B1 F3 110.6(5) . . ?
F2 B1 F3 110.6(5) 7_565 . ?
F2 B1 F1 108.0(5) . . ?
F2 B1 F1 108.0(5) 7_565 . ?
F3 B1 F1 108.2(6) . . ?
B1 F1 Ru1 122.3(4) . . ?
F7' B2 F7' 103.7(17) 7_575 . ?
F7' B2 F4 128.1(8) 7_575 . ?
F7' B2 F4 128.1(8) . . ?
F7' B2 F5 52.5(10) 7_575 7_575 ?
F7' B2 F5 112.5(14) . 7_575 ?
F4 B2 F5 100.2(8) . 7_575 ?
F7' B2 F5 112.5(14) 7_575 . ?
F7' B2 F5 52.5(10) . . ?
F4 B2 F5 100.2(8) . . ?
F5 B2 F5 78.1(11) 7_575 . ?
F7' B2 F6 115.0(13) 7_575 . ?
F7' B2 F6 50.2(9) . . ?
F4 B2 F6 100.4(9) . . ?
F5 B2 F6 159.1(12) 7_575 . ?
F5 B2 F6 94.7(6) . . ?
F7' B2 F6 50.2(9) 7_575 7_575 ?
F7' B2 F6 115.0(13) . 7_575 ?
F4 B2 F6 100.4(9) . 7_575 ?
F5 B2 F6 94.7(6) 7_575 7_575 ?
F5 B2 F6 159.1(12) . 7_575 ?
F6 B2 F6 85.0(10) . 7_575 ?
Cl2 C25 Cl2 122.9(11) 7_575 . ?
Cl2 C25 Cl1 105.5(6) 7_575 . ?
Cl2 C25 Cl1 105.5(6) . . ?
Cl2 C25 H25 107.4 7_575 . ?
Cl2 C25 H25 107.4 . . ?
Cl1 C25 H25 107.4 . . ?
Cl4 C26 Cl4 122.8(17) 7_575 . ?
Cl4 C26 Cl3 98.8(11) 7_575 . ?
Cl4 C26 Cl3 98.8(11) . . ?
Cl4 C26 H26 99.5 7_575 . ?
Cl4 C26 H26 99.5 . . ?
Cl3 C26 H26 141.3 . . ?
Cl4 C26' Cl4 119.3(13) 7_575 . ?
Cl4 C26' Cl3' 104.3(11) 7_575 . ?
Cl4 C26' Cl3' 104.3(11) . . ?
Cl4 C26' H26 100.5 7_575 . ?
Cl4 C26' H26 100.5 . . ?
Cl3' C26' H26 129.5 . . ?
C26 Cl4 C26' 36.9(11) . . ?
Cl5 C27 Cl5 168.6(8) 7_575 . ?
Cl5 C27 Cl6 79.1(4) 7_575 . ?
Cl5 C27 Cl6 112.0(5) . . ?
Cl5 C27 Cl6 112.0(5) 7_575 7_575 ?
Cl5 C27 Cl6 79.1(4) . 7_575 ?
Cl6 C27 Cl6 32.9(4) . 7_575 ?
Cl5 C27 Cl7 108.6(6) 7_575 7_575 ?
Cl5 C27 Cl7 63.7(3) . 7_575 ?
Cl6 C27 Cl7 123.2(6) . 7_575 ?
Cl6 C27 Cl7 109.3(5) 7_575 7_575 ?
Cl5 C27 Cl7 63.7(3) 7_575 . ?
Cl5 C27 Cl7 108.6(6) . . ?
Cl6 C27 Cl7 109.3(5) . . ?
Cl6 C27 Cl7 123.2(6) 7_575 . ?
Cl7 C27 Cl7 45.0(5) 7_575 . ?
Cl5 C27 H27 89.8 7_575 . ?
Cl5 C27 H27 89.8 . . ?
Cl6 C27 H27 104.2 . . ?
Cl6 C27 H27 104.2 7_575 . ?
Cl7 C27 H27 131.2 7_575 . ?
Cl7 C27 H27 131.2 . . ?
C27 Cl5 Cl7 61.2(4) . 7_575 ?
C27 Cl5 Cl6 52.4(4) . 7_575 ?
Cl7 Cl5 Cl6 91.8(3) 7_575 7_575 ?
Cl6 Cl6 C27 73.6(2) 7_575 . ?
Cl6 Cl6 Cl5 122.04(16) 7_575 7_575 ?
C27 Cl6 Cl5 48.50(19) . 7_575 ?
Cl7 Cl7 C27 67.5(2) 7_575 . ?
Cl7 Cl7 Cl5 122.44(19) 7_575 7_575 ?
C27 Cl7 Cl5 55.1(2) . 7_575 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C5 1.857(8) . ?
Ru1 C6 1.978(9) . ?
Ru1 C4 1.986(8) . ?
Ru1 F1 2.132(5) . ?
Ru1 C1 2.177(6) . ?
Ru1 C1 2.177(6) 7_565 ?
N1 C1 1.358(7) . ?
N1 C2 1.388(8) . ?
N1 C7 1.452(7) . ?
N2 C1 1.362(7) . ?
N2 C3 1.380(8) . ?
N2 C16 1.449(7) . ?
O1 C4 1.113(9) . ?
O2 C5 1.148(9) . ?
O3 C6 1.124(9) . ?
C2 C3 1.324(9) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C7 C12 1.379(8) . ?
C7 C8 1.393(9) . ?
C8 C9 1.361(9) . ?
C8 C13 1.509(10) . ?
C9 C10 1.375(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(12) . ?
C10 C14 1.513(10) . ?
C11 C12 1.408(9) . ?
C11 H11 0.9300 . ?
C12 C15 1.506(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.391(8) . ?
C16 C21 1.392(8) . ?
C17 C18 1.380(9) . ?
C17 C22 1.512(8) . ?
C18 C19 1.381(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(9) . ?
C19 C23 1.518(9) . ?
C20 C21 1.396(8) . ?
C20 H20 0.9300 . ?
C21 C24 1.500(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
B1 F2 1.378(6) . ?
B1 F2 1.378(6) 7_565 ?
B1 F3 1.402(10) . ?
B1 F1 1.491(11) . ?
B2 F7' 1.162(12) 7_575 ?
B2 F7' 1.162(11) . ?
B2 F4 1.354(14) . ?
B2 F5 1.492(14) 7_575 ?
B2 F5 1.492(14) . ?
B2 F6 1.500(13) . ?
B2 F6 1.500(13) 7_575 ?
C25 Cl2 1.672(9) 7_575 ?
C25 Cl2 1.672(9) . ?
C25 Cl1 1.826(17) . ?
C25 H25 0.9800 . ?
C26 Cl4 1.633(13) 7_575 ?
C26 Cl4 1.633(13) . ?
C26 Cl3 1.78(3) . ?
C26 H26 1.0930 . ?
C26' Cl4 1.661(12) 7_575 ?
C26' Cl4 1.661(12) . ?
C26' Cl3' 1.72(3) . ?
C26' H26 1.0317 . ?
C27 Cl5 1.667(4) 7_575 ?
C27 Cl5 1.667(4) . ?
C27 Cl6 1.763(11) . ?
C27 Cl6 1.763(11) 7_575 ?
C27 Cl7 1.779(10) 7_575 ?
C27 Cl7 1.779(10) . ?
C27 H27 1.1164 . ?
Cl5 Cl7 1.821(7) 7_575 ?
Cl5 Cl6 2.185(7) 7_575 ?
Cl6 Cl6 0.998(10) 7_575 ?
Cl6 Cl5 2.185(7) 7_575 ?
Cl7 Cl7 1.363(11) 7_575 ?
Cl7 Cl5 1.821(7) 7_575 ?
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
_geom_torsion_publ_flag
C2 N1 C1 N2 0.5(6) . . . . ?
C7 N1 C1 N2 -168.7(5) . . . . ?
C2 N1 C1 Ru1 -172.0(4) . . . . ?
C7 N1 C1 Ru1 18.7(8) . . . . ?
C3 N2 C1 N1 -0.9(6) . . . . ?
C16 N2 C1 N1 174.2(5) . . . . ?
C3 N2 C1 Ru1 171.5(4) . . . . ?
C16 N2 C1 Ru1 -13.4(8) . . . . ?
C5 Ru1 C1 N1 -131.1(5) . . . . ?
C6 Ru1 C1 N1 138.1(5) . . . . ?
C4 Ru1 C1 N1 -42.3(5) . . . . ?
F1 Ru1 C1 N1 48.6(5) . . . . ?
C1 Ru1 C1 N1 70(2) 7_565 . . . ?
C5 Ru1 C1 N2 58.2(5) . . . . ?
C6 Ru1 C1 N2 -32.6(5) . . . . ?
C4 Ru1 C1 N2 147.0(5) . . . . ?
F1 Ru1 C1 N2 -122.1(5) . . . . ?
C1 Ru1 C1 N2 -101(2) 7_565 . . . ?
C1 N1 C2 C3 0.0(7) . . . . ?
C7 N1 C2 C3 170.4(5) . . . . ?
N1 C2 C3 N2 -0.6(7) . . . . ?
C1 N2 C3 C2 1.0(7) . . . . ?
C16 N2 C3 C2 -174.5(5) . . . . ?
C5 Ru1 C4 O1 0.00(3) . . . . ?
C6 Ru1 C4 O1 0.0(2) . . . . ?
F1 Ru1 C4 O1 180.00(3) . . . . ?
C1 Ru1 C4 O1 -93.46(14) . . . . ?
C1 Ru1 C4 O1 93.46(14) 7_565 . . . ?
C6 Ru1 C5 O2 0(3) . . . . ?
C4 Ru1 C5 O2 180(100) . . . . ?
F1 Ru1 C5 O2 180(100) . . . . ?
C1 Ru1 C5 O2 -89(3) . . . . ?
C1 Ru1 C5 O2 89(3) 7_565 . . . ?
C5 Ru1 C6 O3 0(100) . . . . ?
C4 Ru1 C6 O3 0(100) . . . . ?
F1 Ru1 C6 O3 180(100) . . . . ?
C1 Ru1 C6 O3 93(100) . . . . ?
C1 Ru1 C6 O3 -93(100) 7_565 . . . ?
C1 N1 C7 C12 -105.1(7) . . . . ?
C2 N1 C7 C12 86.4(7) . . . . ?
C1 N1 C7 C8 83.5(7) . . . . ?
C2 N1 C7 C8 -85.0(7) . . . . ?
C12 C7 C8 C9 6.3(10) . . . . ?
N1 C7 C8 C9 177.5(6) . . . . ?
C12 C7 C8 C13 -172.3(6) . . . . ?
N1 C7 C8 C13 -1.1(9) . . . . ?
C7 C8 C9 C10 -1.9(11) . . . . ?
C13 C8 C9 C10 176.7(7) . . . . ?
C8 C9 C10 C11 -1.5(12) . . . . ?
C8 C9 C10 C14 179.9(8) . . . . ?
C9 C10 C11 C12 0.8(12) . . . . ?
C14 C10 C11 C12 179.4(8) . . . . ?
C8 C7 C12 C11 -6.9(9) . . . . ?
N1 C7 C12 C11 -177.8(6) . . . . ?
C8 C7 C12 C15 167.8(6) . . . . ?
N1 C7 C12 C15 -3.1(9) . . . . ?
C10 C11 C12 C7 3.3(10) . . . . ?
C10 C11 C12 C15 -171.6(7) . . . . ?
C1 N2 C16 C17 -78.7(7) . . . . ?
C3 N2 C16 C17 96.0(7) . . . . ?
C1 N2 C16 C21 108.9(6) . . . . ?
C3 N2 C16 C21 -76.3(7) . . . . ?
C21 C16 C17 C18 -7.6(9) . . . . ?
N2 C16 C17 C18 -179.7(5) . . . . ?
C21 C16 C17 C22 166.8(6) . . . . ?
N2 C16 C17 C22 -5.3(8) . . . . ?
C16 C17 C18 C19 2.2(10) . . . . ?
C22 C17 C18 C19 -172.2(6) . . . . ?
C17 C18 C19 C20 2.6(10) . . . . ?
C17 C18 C19 C23 -178.3(6) . . . . ?
C18 C19 C20 C21 -2.3(10) . . . . ?
C23 C19 C20 C21 178.6(6) . . . . ?
C17 C16 C21 C20 7.7(9) . . . . ?
N2 C16 C21 C20 179.8(5) . . . . ?
C17 C16 C21 C24 -172.7(6) . . . . ?
N2 C16 C21 C24 -0.6(8) . . . . ?
C19 C20 C21 C16 -2.7(9) . . . . ?
C19 C20 C21 C24 177.7(6) . . . . ?
F2 B1 F1 Ru1 -60.2(5) . . . . ?
F2 B1 F1 Ru1 60.2(5) 7_565 . . . ?
F3 B1 F1 Ru1 180.000(2) . . . . ?
C5 Ru1 F1 B1 180.00(18) . . . . ?
C6 Ru1 F1 B1 0.000(2) . . . . ?
C4 Ru1 F1 B1 180.000(2) . . . . ?
C1 Ru1 F1 B1 88.66(14) . . . . ?
C1 Ru1 F1 B1 -88.66(14) 7_565 . . . ?
Cl4 C26 Cl4 C26' 56(2) 7_575 . . . ?
Cl3 C26 Cl4 C26' 162(2) . . . . ?
Cl4 C26' Cl4 C26 -51.8(16) 7_575 . . . ?
Cl3' C26' Cl4 C26 -168(2) . . . . ?
Cl5 C27 Cl5 Cl7 50(4) 7_575 . . 7_575 ?
Cl6 C27 Cl5 Cl7 -117.3(7) . . . 7_575 ?
Cl6 C27 Cl5 Cl7 -118.0(5) 7_575 . . 7_575 ?
Cl7 C27 Cl5 Cl7 3.5(3) . . . 7_575 ?
Cl5 C27 Cl5 Cl6 168(4) 7_575 . . 7_575 ?
Cl6 C27 Cl5 Cl6 0.7(3) . . . 7_575 ?
Cl7 C27 Cl5 Cl6 118.0(5) 7_575 . . 7_575 ?
Cl7 C27 Cl5 Cl6 121.5(7) . . . 7_575 ?
Cl5 C27 Cl6 Cl6 -178.7(4) 7_575 . . 7_575 ?
Cl5 C27 Cl6 Cl6 -1.4(5) . . . 7_575 ?
Cl7 C27 Cl6 Cl6 -73.5(3) 7_575 . . 7_575 ?
Cl7 C27 Cl6 Cl6 -121.8(4) . . . 7_575 ?
Cl5 C27 Cl6 Cl5 177.4(9) . . . 7_575 ?
Cl6 C27 Cl6 Cl5 178.7(4) 7_575 . . 7_575 ?
Cl7 C27 Cl6 Cl5 105.2(6) 7_575 . . 7_575 ?
Cl7 C27 Cl6 Cl5 57.0(3) . . . 7_575 ?
Cl5 C27 Cl7 Cl7 -175.3(4) 7_575 . . 7_575 ?
Cl5 C27 Cl7 Cl7 -4.4(4) . . . 7_575 ?
Cl6 C27 Cl7 Cl7 118.0(5) . . . 7_575 ?
Cl6 C27 Cl7 Cl7 84.5(4) 7_575 . . 7_575 ?
Cl5 C27 Cl7 Cl5 170.9(8) . . . 7_575 ?
Cl6 C27 Cl7 Cl5 -66.7(3) . . . 7_575 ?
Cl6 C27 Cl7 Cl5 -100.2(5) 7_575 . . 7_575 ?
Cl7 C27 Cl7 Cl5 175.3(4) 7_575 . . 7_575 ?
