#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:59:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180054 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050096.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_7050096
loop_
_publ_author_name
'Cédric Fischmeister'
'Loïc Toupet'
'Pierre H. Dixneuf'
_publ_section_title
;
 Direct propargylation of furan and arene by propargylic alcohols
 promoted by bisoxazoline--ruthenium catalysts
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              765
_journal_paper_doi               10.1039/b501305d
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C31 H35 B2 Cl2 F8 N3 O2 Ru'
_chemical_formula_weight         827.21
_chemical_name_systematic
;
?
;
_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'
_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                 112.0920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4571(4)
_cell_length_b                   16.0168(4)
_cell_length_c                   16.1516(5)
_cell_measurement_temperature    120(1)
_cell_volume                     3465.42(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius (1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.24
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       'Area detector scans (see text)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7953
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0919P)²+8.7948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1750
_reflns_number_gt                6062
_reflns_number_total             7953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501305d.txt
_cod_data_source_block           cf2_110
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P21/c
_cod_database_code               7050096
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.60731(18) 0.45173(14) 0.63223(15) 0.0834(6) Uani 1 1 d . . .
Cl2 Cl 0.69304(19) 0.22721(13) 0.53221(15) 0.0867(6) Uani 1 1 d . . .
C30 C 0.6852(10) 0.3095(6) 0.6066(6) 0.124(4) Uani 1 1 d . . .
H30A H 0.6686 0.2847 0.6540 0.148 Uiso 1 1 calc R . .
H30B H 0.7502 0.3356 0.6338 0.148 Uiso 1 1 calc R . .
C31 C 0.6129(7) 0.3728(6) 0.5634(6) 0.086(3) Uani 1 1 d . . .
H31A H 0.5476 0.3470 0.5376 0.103 Uiso 1 1 calc R . .
H31B H 0.6284 0.3964 0.5149 0.103 Uiso 1 1 calc R . .
Ru1 Ru 0.20030(2) 0.097268(19) 0.37836(2) 0.02199(13) Uani 1 1 d . . .
F1 F 0.2212(2) 0.3495(2) 0.1862(2) 0.0593(9) Uani 1 1 d . . .
F2 F 0.0910(2) 0.30720(19) 0.22168(19) 0.0443(7) Uani 1 1 d . . .
F3 F 0.0952(3) 0.2785(2) 0.0859(2) 0.0661(10) Uani 1 1 d . . .
F4 F 0.0711(3) 0.4100(2) 0.1199(3) 0.0642(11) Uani 1 1 d . . .
F5 F 0.6853(2) 0.39845(17) 0.30560(19) 0.0404(7) Uani 1 1 d . . .
F6 F 0.6372(2) 0.4985(2) 0.3807(2) 0.0494(8) Uani 1 1 d . . .
F7 F 0.7858(3) 0.5089(2) 0.3643(2) 0.0569(9) Uani 1 1 d . . .
F8 F 0.7641(3) 0.41098(19) 0.4564(2) 0.0493(8) Uani 1 1 d . . .
O1 O 0.0299(2) 0.30300(19) 0.4119(2) 0.0322(7) Uani 1 1 d . . .
O2 O 0.3427(2) 0.33196(19) 0.3895(2) 0.0336(7) Uani 1 1 d . . .
N1 N 0.0983(3) 0.1844(2) 0.3909(2) 0.0267(7) Uani 1 1 d . . .
N2 N 0.2741(2) 0.2056(2) 0.3615(2) 0.0246(7) Uani 1 1 d . . .
N3 N 0.1130(3) 0.1082(2) 0.2450(2) 0.0261(7) Uani 1 1 d . . .
C1 C 0.2060(3) 0.3141(3) 0.4389(3) 0.0307(9) Uani 1 1 d . . .
C2 C 0.2718(3) 0.2796(2) 0.3939(3) 0.0264(8) Uani 1 1 d . . .
C3 C 0.3939(3) 0.2863(3) 0.3475(3) 0.0320(9) Uani 1 1 d . . .
C4 C 0.4747(4) 0.3120(3) 0.3274(3) 0.0396(11) Uani 1 1 d . . .
H4 H 0.5030 0.3648 0.3420 0.048 Uiso 1 1 calc R . .
C5 C 0.5102(4) 0.2530(3) 0.2840(3) 0.0414(12) Uani 1 1 d . . .
H5 H 0.5657 0.2657 0.2704 0.050 Uiso 1 1 calc R . .
C6 C 0.4651(3) 0.1754(3) 0.2603(3) 0.0359(10) Uani 1 1 d . . .
H6 H 0.4900 0.1385 0.2293 0.043 Uiso 1 1 calc R . .
C7 C 0.3842(3) 0.1508(3) 0.2810(3) 0.0306(9) Uani 1 1 d . . .
H7 H 0.3543 0.0987 0.2649 0.037 Uiso 1 1 calc R . .
C8 C 0.3507(3) 0.2086(3) 0.3273(3) 0.0278(9) Uani 1 1 d . . .
C9 C -0.0042(3) 0.1685(3) 0.3722(3) 0.0289(9) Uani 1 1 d . . .
C10 C -0.0623(3) 0.0982(3) 0.3441(3) 0.0327(10) Uani 1 1 d . . .
H10 H -0.0366 0.0486 0.3316 0.039 Uiso 1 1 calc R . .
C11 C -0.1616(4) 0.1050(3) 0.3354(4) 0.0402(11) Uani 1 1 d . . .
H11 H -0.2034 0.0589 0.3169 0.048 Uiso 1 1 calc R . .
C12 C -0.1994(4) 0.1794(4) 0.3539(4) 0.0451(13) Uani 1 1 d . . .
H12 H -0.2656 0.1813 0.3488 0.054 Uiso 1 1 calc R . .
C13 C -0.1414(4) 0.2510(3) 0.3796(3) 0.0409(11) Uani 1 1 d . . .
H13 H -0.1669 0.3013 0.3905 0.049 Uiso 1 1 calc R . .
C14 C -0.0443(3) 0.2426(3) 0.3877(3) 0.0321(9) Uani 1 1 d . . .
C15 C 0.1123(3) 0.2632(3) 0.4121(3) 0.0280(9) Uani 1 1 d . . .
C16 C 0.1815(4) 0.4060(3) 0.4117(4) 0.0398(11) Uani 1 1 d . . .
H16A H 0.1399 0.4281 0.4407 0.060 Uiso 1 1 calc R . .
H16B H 0.1470 0.4095 0.3481 0.060 Uiso 1 1 calc R . .
H16C H 0.2423 0.4376 0.4292 0.060 Uiso 1 1 calc R . .
C17 C 0.2620(4) 0.3089(3) 0.5412(3) 0.0357(10) Uani 1 1 d . . .
H17A H 0.2206 0.3311 0.5704 0.054 Uiso 1 1 calc R . .
H17B H 0.3226 0.3407 0.5583 0.054 Uiso 1 1 calc R . .
H17C H 0.2777 0.2517 0.5584 0.054 Uiso 1 1 calc R . .
C18 C 0.0592(3) 0.1112(3) 0.1741(3) 0.0324(10) Uani 1 1 d . . .
C19 C -0.0112(4) 0.1126(4) 0.0818(3) 0.0531(15) Uani 1 1 d . . .
H19A H 0.0129 0.0774 0.0462 0.064 Uiso 1 1 calc R . .
H19B H -0.0180 0.1687 0.0594 0.064 Uiso 1 1 calc R . .
H19C H -0.0749 0.0926 0.0790 0.064 Uiso 1 1 calc R . .
C20 C 0.1080(4) -0.0898(3) 0.2874(3) 0.0374(11) Uani 1 1 d . . .
H20A H 0.1394 -0.1032 0.2462 0.056 Uiso 1 1 calc R . .
H20B H 0.0494 -0.0569 0.2576 0.056 Uiso 1 1 calc R . .
H20C H 0.0896 -0.1404 0.3092 0.056 Uiso 1 1 calc R . .
C21 C 0.1797(3) -0.0411(3) 0.3646(3) 0.0292(9) Uani 1 1 d . . .
C22 C 0.2751(3) -0.0187(2) 0.3651(3) 0.0251(8) Uani 1 1 d . . .
H22 H 0.2937 -0.0359 0.3185 0.030 Uiso 1 1 calc R . .
C23 C 0.3411(3) 0.0288(2) 0.4349(3) 0.0253(8) Uani 1 1 d . . .
H23 H 0.4028 0.0431 0.4334 0.030 Uiso 1 1 calc R . .
C24 C 0.3168(3) 0.0561(2) 0.5084(3) 0.0248(8) Uani 1 1 d . . .
C25 C 0.2200(3) 0.0360(2) 0.5055(3) 0.0269(8) Uani 1 1 d . . .
H25 H 0.2000 0.0553 0.5505 0.032 Uiso 1 1 calc R . .
C26 C 0.1536(3) -0.0130(3) 0.4357(3) 0.0289(9) Uani 1 1 d . . .
H26 H 0.0915 -0.0269 0.4365 0.035 Uiso 1 1 calc R . .
C27 C 0.3923(3) 0.0974(3) 0.5896(3) 0.0284(9) Uani 1 1 d . . .
H27 H 0.3568 0.1342 0.6162 0.034 Uiso 1 1 calc R . .
C28 C 0.4416(4) 0.0271(3) 0.6561(3) 0.0368(10) Uani 1 1 d . . .
H28A H 0.4905 0.0504 0.7094 0.055 Uiso 1 1 calc R . .
H28B H 0.4735 -0.0113 0.6297 0.055 Uiso 1 1 calc R . .
H28C H 0.3917 -0.0018 0.6709 0.055 Uiso 1 1 calc R . .
C29 C 0.4706(3) 0.1490(3) 0.5697(3) 0.0348(10) Uani 1 1 d . . .
H29A H 0.5160 0.1735 0.6241 0.052 Uiso 1 1 calc R . .
H29B H 0.4381 0.1924 0.5279 0.052 Uiso 1 1 calc R . .
H29C H 0.5069 0.1135 0.5447 0.052 Uiso 1 1 calc R . .
B1 B 0.1199(4) 0.3365(3) 0.1543(4) 0.0311(10) Uani 1 1 d . . .
B2 B 0.7180(4) 0.4547(3) 0.3770(3) 0.0301(10) Uani 1 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 0.0033 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'
Ru Ru -1.2594 0.8363 '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'
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
C31 C30 Cl2 114.0(6) . . ?
C31 C30 H30A 108.8 . . ?
Cl2 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
Cl2 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 Cl1 114.3(7) . . ?
C30 C31 H31A 108.7 . . ?
Cl1 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
Cl1 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
N3 Ru1 N1 82.39(14) . . ?
N3 Ru1 N2 86.32(13) . . ?
N1 Ru1 N2 82.72(14) . . ?
N3 Ru1 C23 126.07(15) . . ?
N1 Ru1 C23 150.74(15) . . ?
N2 Ru1 C23 91.70(14) . . ?
N3 Ru1 C25 146.22(15) . . ?
N1 Ru1 C25 93.21(15) . . ?
N2 Ru1 C25 126.52(15) . . ?
C23 Ru1 C25 67.18(16) . . ?
N3 Ru1 C22 95.74(15) . . ?
N1 Ru1 C22 164.07(15) . . ?
N2 Ru1 C22 113.02(14) . . ?
C23 Ru1 C22 37.14(15) . . ?
C25 Ru1 C22 79.51(16) . . ?
N3 Ru1 C26 110.03(15) . . ?
N1 Ru1 C26 98.87(15) . . ?
N2 Ru1 C26 163.65(15) . . ?
C23 Ru1 C26 78.93(16) . . ?
C25 Ru1 C26 37.35(16) . . ?
C22 Ru1 C26 66.79(16) . . ?
N3 Ru1 C21 88.50(15) . . ?
N1 Ru1 C21 126.70(15) . . ?
N2 Ru1 C21 149.10(15) . . ?
C23 Ru1 C21 67.20(16) . . ?
C25 Ru1 C21 67.36(16) . . ?
C22 Ru1 C21 37.39(15) . . ?
C26 Ru1 C21 36.95(16) . . ?
N3 Ru1 C24 163.08(14) . . ?
N1 Ru1 C24 114.43(14) . . ?
N2 Ru1 C24 97.17(14) . . ?
C23 Ru1 C24 37.60(15) . . ?
C25 Ru1 C24 37.29(15) . . ?
C22 Ru1 C24 67.63(15) . . ?
C26 Ru1 C24 67.25(16) . . ?
C21 Ru1 C24 80.00(16) . . ?
C15 O1 C14 105.0(3) . . ?
C2 O2 C3 104.8(3) . . ?
C15 N1 C9 106.1(3) . . ?
C15 N1 Ru1 128.7(3) . . ?
C9 N1 Ru1 125.2(3) . . ?
C2 N2 C8 105.6(3) . . ?
C2 N2 Ru1 127.4(3) . . ?
C8 N2 Ru1 126.1(3) . . ?
C18 N3 Ru1 174.2(4) . . ?
C15 C1 C2 109.2(3) . . ?
C15 C1 C16 110.6(4) . . ?
C2 C1 C16 109.4(4) . . ?
C15 C1 C17 109.5(4) . . ?
C2 C1 C17 108.9(4) . . ?
C16 C1 C17 109.2(4) . . ?
N2 C2 O2 114.2(4) . . ?
N2 C2 C1 130.2(4) . . ?
O2 C2 C1 115.5(4) . . ?
C8 C3 O2 108.3(4) . . ?
C8 C3 C4 124.1(5) . . ?
O2 C3 C4 127.6(4) . . ?
C5 C4 C3 114.9(4) . . ?
C5 C4 H4 122.5 . . ?
C3 C4 H4 122.5 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 122.5(5) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C8 C7 C6 115.9(4) . . ?
C8 C7 H7 122.0 . . ?
C6 C7 H7 122.0 . . ?
C3 C8 C7 120.8(4) . . ?
C3 C8 N2 107.0(4) . . ?
C7 C8 N2 132.3(4) . . ?
C10 C9 C14 121.1(4) . . ?
C10 C9 N1 132.6(4) . . ?
C14 C9 N1 106.3(4) . . ?
C9 C10 C11 116.6(4) . . ?
C9 C10 H10 121.7 . . ?
C11 C10 H10 121.7 . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 122.0(5) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C12 115.5(5) . . ?
C14 C13 H13 122.3 . . ?
C12 C13 H13 122.3 . . ?
C13 C14 C9 123.5(5) . . ?
C13 C14 O1 128.0(4) . . ?
C9 C14 O1 108.5(4) . . ?
N1 C15 O1 114.0(4) . . ?
N1 C15 C1 129.6(4) . . ?
O1 C15 C1 116.4(4) . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 178.4(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 C20 121.9(4) . . ?
C22 C21 C20 119.9(4) . . ?
C26 C21 Ru1 70.7(2) . . ?
C22 C21 Ru1 70.0(2) . . ?
C20 C21 Ru1 128.4(3) . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 Ru1 70.9(2) . . ?
C21 C22 Ru1 72.6(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
Ru1 C22 H22 129.1 . . ?
C22 C23 C24 122.1(4) . . ?
C22 C23 Ru1 72.0(2) . . ?
C24 C23 Ru1 73.3(2) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
Ru1 C23 H23 128.1 . . ?
C25 C24 C23 116.8(4) . . ?
C25 C24 C27 120.7(4) . . ?
C23 C24 C27 122.3(4) . . ?
C25 C24 Ru1 69.6(2) . . ?
C23 C24 Ru1 69.1(2) . . ?
C27 C24 Ru1 136.8(3) . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 Ru1 72.0(2) . . ?
C24 C25 Ru1 73.1(2) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
Ru1 C25 H25 127.7 . . ?
C21 C26 C25 121.1(4) . . ?
C21 C26 Ru1 72.4(2) . . ?
C25 C26 Ru1 70.7(2) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
Ru1 C26 H26 130.2 . . ?
C24 C27 C29 113.9(4) . . ?
C24 C27 C28 106.3(4) . . ?
C29 C27 C28 111.0(4) . . ?
C24 C27 H27 108.5 . . ?
C29 C27 H27 108.5 . . ?
C28 C27 H27 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F1 B1 F4 109.4(4) . . ?
F1 B1 F3 108.7(4) . . ?
F4 B1 F3 108.3(4) . . ?
F1 B1 F2 110.5(4) . . ?
F4 B1 F2 110.3(4) . . ?
F3 B1 F2 109.7(4) . . ?
F7 B2 F6 110.2(4) . . ?
F7 B2 F8 109.4(4) . . ?
F6 B2 F8 109.6(4) . . ?
F7 B2 F5 108.7(4) . . ?
F6 B2 F5 109.5(4) . . ?
F8 B2 F5 109.3(4) . . ?
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
Cl1 C31 1.705(9) . ?
Cl2 C30 1.816(10) . ?
C30 C31 1.435(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
Ru1 N3 2.054(4) . ?
Ru1 N1 2.095(3) . ?
Ru1 N2 2.107(3) . ?
Ru1 C23 2.186(4) . ?
Ru1 C25 2.196(4) . ?
Ru1 C22 2.200(4) . ?
Ru1 C26 2.214(4) . ?
Ru1 C21 2.235(4) . ?
Ru1 C24 2.241(4) . ?
F1 B1 1.374(6) . ?
F2 B1 1.386(6) . ?
F3 B1 1.382(6) . ?
F4 B1 1.377(6) . ?
F5 B2 1.398(6) . ?
F6 B2 1.383(6) . ?
F7 B2 1.381(6) . ?
F8 B2 1.392(6) . ?
O1 C15 1.351(5) . ?
O1 C14 1.386(6) . ?
O2 C2 1.347(5) . ?
O2 C3 1.386(6) . ?
N1 C15 1.303(5) . ?
N1 C9 1.419(5) . ?
N2 C2 1.303(5) . ?
N2 C8 1.411(5) . ?
N3 C18 1.116(6) . ?
C1 C15 1.498(6) . ?
C1 C2 1.502(6) . ?
C1 C16 1.538(6) . ?
C1 C17 1.545(6) . ?
C3 C8 1.377(6) . ?
C3 C4 1.387(7) . ?
C4 C5 1.385(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(6) . ?
C7 H7 0.9300 . ?
C9 C10 1.376(6) . ?
C9 C14 1.386(6) . ?
C10 C11 1.393(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(7) . ?
C13 H13 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.455(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.505(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.410(6) . ?
C21 C22 1.422(6) . ?
C22 C23 1.397(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.428(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.419(6) . ?
C24 C27 1.508(6) . ?
C25 C26 1.412(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C29 1.530(6) . ?
C27 C28 1.534(6) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
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
Cl2 C30 C31 Cl1 -178.4(6) . . . . ?
N3 Ru1 N1 C15 -108.8(4) . . . . ?
N2 Ru1 N1 C15 -21.6(4) . . . . ?
C23 Ru1 N1 C15 58.9(5) . . . . ?
C25 Ru1 N1 C15 104.9(4) . . . . ?
C22 Ru1 N1 C15 167.0(5) . . . . ?
C26 Ru1 N1 C15 142.0(4) . . . . ?
C21 Ru1 N1 C15 168.8(3) . . . . ?
C24 Ru1 N1 C15 73.0(4) . . . . ?
N3 Ru1 N1 C9 67.3(3) . . . . ?
N2 Ru1 N1 C9 154.6(3) . . . . ?
C23 Ru1 N1 C9 -125.0(4) . . . . ?
C25 Ru1 N1 C9 -79.0(3) . . . . ?
C22 Ru1 N1 C9 -16.9(7) . . . . ?
C26 Ru1 N1 C9 -41.9(3) . . . . ?
C21 Ru1 N1 C9 -15.0(4) . . . . ?
C24 Ru1 N1 C9 -110.8(3) . . . . ?
N3 Ru1 N2 C2 111.0(4) . . . . ?
N1 Ru1 N2 C2 28.3(3) . . . . ?
C23 Ru1 N2 C2 -122.9(4) . . . . ?
C25 Ru1 N2 C2 -60.3(4) . . . . ?
C22 Ru1 N2 C2 -154.3(3) . . . . ?
C26 Ru1 N2 C2 -68.5(6) . . . . ?
C21 Ru1 N2 C2 -168.1(3) . . . . ?
C24 Ru1 N2 C2 -85.6(4) . . . . ?
N3 Ru1 N2 C8 -82.0(3) . . . . ?
N1 Ru1 N2 C8 -164.8(3) . . . . ?
C23 Ru1 N2 C8 44.0(3) . . . . ?
C25 Ru1 N2 C8 106.6(3) . . . . ?
C22 Ru1 N2 C8 12.7(4) . . . . ?
C26 Ru1 N2 C8 98.5(6) . . . . ?
C21 Ru1 N2 C8 -1.1(5) . . . . ?
C24 Ru1 N2 C8 81.4(3) . . . . ?
N1 Ru1 N3 C18 -65(4) . . . . ?
N2 Ru1 N3 C18 -148(4) . . . . ?
C23 Ru1 N3 C18 122(4) . . . . ?
C25 Ru1 N3 C18 19(4) . . . . ?
C22 Ru1 N3 C18 99(4) . . . . ?
C26 Ru1 N3 C18 31(4) . . . . ?
C21 Ru1 N3 C18 62(4) . . . . ?
C24 Ru1 N3 C18 109(4) . . . . ?
C8 N2 C2 O2 -3.2(5) . . . . ?
Ru1 N2 C2 O2 165.8(3) . . . . ?
C8 N2 C2 C1 179.9(4) . . . . ?
Ru1 N2 C2 C1 -11.0(6) . . . . ?
C3 O2 C2 N2 1.6(5) . . . . ?
C3 O2 C2 C1 178.9(4) . . . . ?
C15 C1 C2 N2 -22.4(6) . . . . ?
C16 C1 C2 N2 -143.6(4) . . . . ?
C17 C1 C2 N2 97.1(5) . . . . ?
C15 C1 C2 O2 160.8(3) . . . . ?
C16 C1 C2 O2 39.6(5) . . . . ?
C17 C1 C2 O2 -79.7(4) . . . . ?
C2 O2 C3 C8 0.8(5) . . . . ?
C2 O2 C3 C4 -179.5(5) . . . . ?
C8 C3 C4 C5 0.4(7) . . . . ?
O2 C3 C4 C5 -179.3(4) . . . . ?
C3 C4 C5 C6 2.1(7) . . . . ?
C4 C5 C6 C7 -2.3(7) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
O2 C3 C8 C7 177.0(4) . . . . ?
C4 C3 C8 C7 -2.7(7) . . . . ?
O2 C3 C8 N2 -2.7(5) . . . . ?
C4 C3 C8 N2 177.6(4) . . . . ?
C6 C7 C8 C3 2.4(6) . . . . ?
C6 C7 C8 N2 -178.0(4) . . . . ?
C2 N2 C8 C3 3.5(4) . . . . ?
Ru1 N2 C8 C3 -165.7(3) . . . . ?
C2 N2 C8 C7 -176.1(5) . . . . ?
Ru1 N2 C8 C7 14.6(6) . . . . ?
C15 N1 C9 C10 177.7(5) . . . . ?
Ru1 N1 C9 C10 0.9(7) . . . . ?
C15 N1 C9 C14 -2.2(5) . . . . ?
Ru1 N1 C9 C14 -179.0(3) . . . . ?
C14 C9 C10 C11 -2.2(7) . . . . ?
N1 C9 C10 C11 177.9(5) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C10 C11 C12 C13 1.6(8) . . . . ?
C11 C12 C13 C14 -1.6(8) . . . . ?
C12 C13 C14 C9 -0.3(7) . . . . ?
C12 C13 C14 O1 179.8(4) . . . . ?
C10 C9 C14 C13 2.3(7) . . . . ?
N1 C9 C14 C13 -177.8(4) . . . . ?
C10 C9 C14 O1 -177.8(4) . . . . ?
N1 C9 C14 O1 2.1(5) . . . . ?
C15 O1 C14 C13 178.7(5) . . . . ?
C15 O1 C14 C9 -1.2(5) . . . . ?
C9 N1 C15 O1 1.5(5) . . . . ?
Ru1 N1 C15 O1 178.2(3) . . . . ?
C9 N1 C15 C1 179.3(4) . . . . ?
Ru1 N1 C15 C1 -4.0(7) . . . . ?
C14 O1 C15 N1 -0.2(5) . . . . ?
C14 O1 C15 C1 -178.3(4) . . . . ?
C2 C1 C15 N1 30.5(6) . . . . ?
C16 C1 C15 N1 150.9(5) . . . . ?
C17 C1 C15 N1 -88.7(5) . . . . ?
C2 C1 C15 O1 -151.8(4) . . . . ?
C16 C1 C15 O1 -31.3(5) . . . . ?
C17 C1 C15 O1 89.1(4) . . . . ?
Ru1 N3 C18 C19 -58(21) . . . . ?
N3 Ru1 C21 C26 -127.2(3) . . . . ?
N1 Ru1 C21 C26 -47.9(3) . . . . ?
N2 Ru1 C21 C26 152.5(3) . . . . ?
C23 Ru1 C21 C26 102.3(3) . . . . ?
C25 Ru1 C21 C26 28.5(3) . . . . ?
C22 Ru1 C21 C26 131.3(4) . . . . ?
C24 Ru1 C21 C26 65.2(3) . . . . ?
N3 Ru1 C21 C22 101.5(3) . . . . ?
N1 Ru1 C21 C22 -179.2(2) . . . . ?
N2 Ru1 C21 C22 21.2(4) . . . . ?
C23 Ru1 C21 C22 -29.1(2) . . . . ?
C25 Ru1 C21 C22 -102.8(3) . . . . ?
C26 Ru1 C21 C22 -131.3(4) . . . . ?
C24 Ru1 C21 C22 -66.1(3) . . . . ?
N3 Ru1 C21 C20 -11.3(4) . . . . ?
N1 Ru1 C21 C20 68.0(4) . . . . ?
N2 Ru1 C21 C20 -91.6(5) . . . . ?
C23 Ru1 C21 C20 -141.9(4) . . . . ?
C25 Ru1 C21 C20 144.4(4) . . . . ?
C22 Ru1 C21 C20 -112.8(5) . . . . ?
C26 Ru1 C21 C20 115.9(5) . . . . ?
C24 Ru1 C21 C20 -178.9(4) . . . . ?
C26 C21 C22 C23 0.9(6) . . . . ?
C20 C21 C22 C23 177.9(4) . . . . ?
Ru1 C21 C22 C23 54.4(3) . . . . ?
C26 C21 C22 Ru1 -53.5(3) . . . . ?
C20 C21 C22 Ru1 123.5(4) . . . . ?
N3 Ru1 C22 C23 147.9(2) . . . . ?
N1 Ru1 C22 C23 -129.7(5) . . . . ?
N2 Ru1 C22 C23 59.5(3) . . . . ?
C25 Ru1 C22 C23 -65.9(3) . . . . ?
C26 Ru1 C22 C23 -102.7(3) . . . . ?
C21 Ru1 C22 C23 -132.1(4) . . . . ?
C24 Ru1 C22 C23 -28.9(2) . . . . ?
N3 Ru1 C22 C21 -79.9(3) . . . . ?
N1 Ru1 C22 C21 2.4(7) . . . . ?
N2 Ru1 C22 C21 -168.4(2) . . . . ?
C23 Ru1 C22 C21 132.1(4) . . . . ?
C25 Ru1 C22 C21 66.3(3) . . . . ?
C26 Ru1 C22 C21 29.4(3) . . . . ?
C24 Ru1 C22 C21 103.3(3) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
Ru1 C22 C23 C24 55.9(3) . . . . ?
C21 C22 C23 Ru1 -55.2(4) . . . . ?
N3 Ru1 C23 C22 -40.8(3) . . . . ?
N1 Ru1 C23 C22 154.4(3) . . . . ?
N2 Ru1 C23 C22 -127.5(3) . . . . ?
C25 Ru1 C23 C22 103.2(3) . . . . ?
C26 Ru1 C23 C22 66.0(3) . . . . ?
C21 Ru1 C23 C22 29.2(2) . . . . ?
C24 Ru1 C23 C22 132.9(4) . . . . ?
N3 Ru1 C23 C24 -173.8(2) . . . . ?
N1 Ru1 C23 C24 21.5(4) . . . . ?
N2 Ru1 C23 C24 99.6(2) . . . . ?
C25 Ru1 C23 C24 -29.7(2) . . . . ?
C22 Ru1 C23 C24 -132.9(4) . . . . ?
C26 Ru1 C23 C24 -66.9(2) . . . . ?
C21 Ru1 C23 C24 -103.7(3) . . . . ?
C22 C23 C24 C25 -2.8(6) . . . . ?
Ru1 C23 C24 C25 52.4(3) . . . . ?
C22 C23 C24 C27 171.7(4) . . . . ?
Ru1 C23 C24 C27 -133.0(4) . . . . ?
C22 C23 C24 Ru1 -55.3(3) . . . . ?
N3 Ru1 C24 C25 -113.4(5) . . . . ?
N1 Ru1 C24 C25 60.3(3) . . . . ?
N2 Ru1 C24 C25 145.6(2) . . . . ?
C23 Ru1 C24 C25 -131.0(4) . . . . ?
C22 Ru1 C24 C25 -102.5(3) . . . . ?
C26 Ru1 C24 C25 -29.3(2) . . . . ?
C21 Ru1 C24 C25 -65.6(3) . . . . ?
N3 Ru1 C24 C23 17.6(6) . . . . ?
N1 Ru1 C24 C23 -168.7(2) . . . . ?
N2 Ru1 C24 C23 -83.4(2) . . . . ?
C25 Ru1 C24 C23 131.0(4) . . . . ?
C22 Ru1 C24 C23 28.5(2) . . . . ?
C26 Ru1 C24 C23 101.7(3) . . . . ?
C21 Ru1 C24 C23 65.4(2) . . . . ?
N3 Ru1 C24 C27 133.0(5) . . . . ?
N1 Ru1 C24 C27 -53.3(5) . . . . ?
N2 Ru1 C24 C27 32.0(4) . . . . ?
C23 Ru1 C24 C27 115.4(5) . . . . ?
C25 Ru1 C24 C27 -113.6(5) . . . . ?
C22 Ru1 C24 C27 143.9(5) . . . . ?
C26 Ru1 C24 C27 -142.9(5) . . . . ?
C21 Ru1 C24 C27 -179.2(5) . . . . ?
C23 C24 C25 C26 3.6(6) . . . . ?
C27 C24 C25 C26 -171.0(4) . . . . ?
Ru1 C24 C25 C26 55.8(3) . . . . ?
C23 C24 C25 Ru1 -52.2(3) . . . . ?
C27 C24 C25 Ru1 133.2(3) . . . . ?
N3 Ru1 C25 C26 19.3(4) . . . . ?
N1 Ru1 C25 C26 100.4(2) . . . . ?
N2 Ru1 C25 C26 -176.2(2) . . . . ?
C23 Ru1 C25 C26 -102.0(3) . . . . ?
C22 Ru1 C25 C26 -65.3(3) . . . . ?
C21 Ru1 C25 C26 -28.3(2) . . . . ?
C24 Ru1 C25 C26 -132.0(4) . . . . ?
N3 Ru1 C25 C24 151.3(3) . . . . ?
N1 Ru1 C25 C24 -127.6(2) . . . . ?
N2 Ru1 C25 C24 -44.3(3) . . . . ?
C23 Ru1 C25 C24 30.0(2) . . . . ?
C22 Ru1 C25 C24 66.7(2) . . . . ?
C26 Ru1 C25 C24 132.0(4) . . . . ?
C21 Ru1 C25 C24 103.7(3) . . . . ?
C22 C21 C26 C25 -0.1(6) . . . . ?
C20 C21 C26 C25 -177.1(4) . . . . ?
Ru1 C21 C26 C25 -53.3(4) . . . . ?
C22 C21 C26 Ru1 53.2(3) . . . . ?
C20 C21 C26 Ru1 -123.8(4) . . . . ?
C24 C25 C26 C21 -2.2(6) . . . . ?
Ru1 C25 C26 C21 54.0(4) . . . . ?
C24 C25 C26 Ru1 -56.3(3) . . . . ?
N3 Ru1 C26 C21 57.9(3) . . . . ?
N1 Ru1 C26 C21 143.0(3) . . . . ?
N2 Ru1 C26 C21 -122.6(5) . . . . ?
C23 Ru1 C26 C21 -66.6(3) . . . . ?
C25 Ru1 C26 C21 -133.4(4) . . . . ?
C22 Ru1 C26 C21 -29.8(3) . . . . ?
C24 Ru1 C26 C21 -104.1(3) . . . . ?
N3 Ru1 C26 C25 -168.7(2) . . . . ?
N1 Ru1 C26 C25 -83.6(3) . . . . ?
N2 Ru1 C26 C25 10.8(6) . . . . ?
C23 Ru1 C26 C25 66.7(3) . . . . ?
C22 Ru1 C26 C25 103.6(3) . . . . ?
C21 Ru1 C26 C25 133.4(4) . . . . ?
C24 Ru1 C26 C25 29.2(2) . . . . ?
C25 C24 C27 C29 -154.1(4) . . . . ?
C23 C24 C27 C29 31.6(5) . . . . ?
Ru1 C24 C27 C29 -61.7(5) . . . . ?
C25 C24 C27 C28 83.4(5) . . . . ?
C23 C24 C27 C28 -90.9(5) . . . . ?
Ru1 C24 C27 C28 175.8(3) . . . . ?
