#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:26:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178812 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/66/4106601.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_4106601
loop_
_publ_author_name
'Amanda Kae Musch Long'
'George H. Timmer'
'József S. Pap'
'Jamie Lynn Snyder'
'Renyuan Pony Yu'
'John F. Berry'
_publ_contact_author_address
;Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       berry@chem.wisc.edu
_publ_contact_author_name        'John Ferguson Berry'
_publ_contact_author_phone       809-608-262-7534
_publ_section_title
;
 Aryl C-H Amination by Diruthenium Nitrides in the Solid State and in
 Solution at Room Temperature: Experimental and Computational Study of the
 Reaction Mechanism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13138
_journal_page_last               13150
_journal_paper_doi               10.1021/ja203993p
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         Ru2(C13H7N2Cl4)3NH(C13H6N2Cl4)(C6H14)
_chemical_formula_sum            'C58 H42 Cl16 N9 Ru2'
_chemical_formula_weight         1634.35
_chemical_name_common            Ru2(D(3,5-Cl2)PhF)3NH(C13H6N2Cl4)(Hexane)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-05-06 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.191(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.6125(9)
_cell_length_b                   12.1901(4)
_cell_length_c                   21.7234(7)
_cell_measurement_reflns_used    9379
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1259
_cell_measurement_theta_min      2.8120
_cell_volume                     6801.0(4)
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 Ver. 2.1-4 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL, OLEX2 (Dolomanov et al., 2009)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60° ω and 0.6° φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'microfocus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            77230
_diffrn_reflns_theta_full        29.20
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       plate
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.983
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         9186
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0455
_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)+(0.0633P)²+42.0009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                8152
_reflns_number_total             9186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203993p_si_001.cif
_cod_data_source_block           berry126
_cod_database_code               4106601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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 0.044939(8) 0.895469(18) 0.248510(11) 0.01640(7) Uani 1 1 d . . .
Cl1 Cl 0.16714(4) 0.43403(9) 0.39517(7) 0.0527(3) Uani 1 1 d . A .
Cl2 Cl 0.25748(4) 0.82952(10) 0.39704(8) 0.0620(4) Uani 1 1 d . A .
Cl3 Cl 0.22954(4) 1.10936(8) 0.47546(5) 0.0408(2) Uani 1 1 d . . .
Cl4 Cl 0.18266(5) 1.27774(12) 0.23913(6) 0.0625(4) Uani 1 1 d . . .
Cl5 Cl 0.21206(3) 0.93404(8) 0.16798(4) 0.03319(19) Uani 1 1 d . . .
Cl6 Cl 0.07464(4) 1.12159(9) -0.03092(4) 0.0397(2) Uani 1 1 d . . .
Cl7 Cl 0.09243(4) 0.75025(9) -0.01969(4) 0.0384(2) Uani 1 1 d . . .
Cl8 Cl 0.20048(3) 0.57167(10) 0.20195(5) 0.0410(2) Uani 1 1 d . . .
N1 N 0.1138(2) 0.9194(4) 0.2229(3) 0.0216(10) Uani 0.50 1 d P A 1
H1 H 0.1433 0.8937 0.2470 0.026 Uiso 0.50 1 calc PR A 1
N2 N 0.05990(9) 0.7817(2) 0.32144(12) 0.0188(5) Uani 1 1 d . . .
N3 N 0.05607(10) 1.0247(2) 0.31190(13) 0.0221(5) Uani 1 1 d . . .
N4 N 0.02595(10) 1.0018(2) 0.17372(13) 0.0216(5) Uani 1 1 d . A .
N5 N 0.02787(9) 0.7706(2) 0.18288(12) 0.0182(4) Uani 1 1 d . A .
C1 C 0.10936(11) 0.7319(3) 0.34647(13) 0.0192(5) Uani 1 1 d . . .
C1S C 0.3928(4) 0.9172(9) 0.4888(4) 0.054(2) Uiso 0.50 1 d PD B -1
H1SB H 0.3639 0.9698 0.4785 0.081 Uiso 0.50 1 calc PR B -1
H1SC H 0.4244 0.9540 0.5137 0.081 Uiso 0.50 1 calc PR B -1
H1SA H 0.3841 0.8566 0.5137 0.081 Uiso 0.50 1 calc PR B -1
C2 C 0.15406(12) 0.7963(3) 0.35750(16) 0.0251(6) Uani 1 1 d . A .
H2 H 0.1516 0.8726 0.3482 0.030 Uiso 1 1 calc R . .
C2S C 0.4024(4) 0.8717(9) 0.4260(4) 0.054(2) Uiso 0.50 1 d PD B -1
H2SA H 0.3947 0.7921 0.4227 0.065 Uiso 0.50 1 calc PR B -1
H2SB H 0.3787 0.9085 0.3890 0.065 Uiso 0.50 1 calc PR B -1
C3 C 0.20220(13) 0.7476(3) 0.38218(19) 0.0328(7) Uani 1 1 d . . .
C3S C 0.4589(5) 0.8908(19) 0.4246(8) 0.127(7) Uiso 0.50 1 d PD B -1
H3SA H 0.4825 0.8372 0.4521 0.152 Uiso 0.50 1 calc PR B -1
H3SB H 0.4704 0.9659 0.4391 0.152 Uiso 0.50 1 calc PR B -1
C4 C 0.20782(13) 0.6373(3) 0.3956(2) 0.0350(8) Uani 1 1 d . A .
H4 H 0.2411 0.6055 0.4128 0.042 Uiso 1 1 calc R . .
C4S C 0.4583(7) 0.8747(17) 0.3542(7) 0.108(6) Uiso 0.50 1 d PD B -1
H4SB H 0.4220 0.8954 0.3326 0.130 Uiso 0.50 1 calc PR B -1
H4SA H 0.4588 0.7937 0.3513 0.130 Uiso 0.50 1 calc PR B -1
C5 C 0.16278(14) 0.5745(3) 0.38271(18) 0.0312(7) Uani 1 1 d . . .
C5S C 0.4864(7) 0.9068(15) 0.3033(8) 0.100(5) Uiso 0.50 1 d PD B -1
H5SB H 0.5193 0.9361 0.3311 0.120 Uiso 0.50 1 calc PR B -1
H5SA H 0.4663 0.9731 0.2856 0.120 Uiso 0.50 1 calc PR B -1
C6 C 0.11384(12) 0.6196(3) 0.35784(16) 0.0253(6) Uani 1 1 d . A .
H6 H 0.0837 0.5743 0.3487 0.030 Uiso 1 1 calc R . .
C6S C 0.506(2) 0.8710(18) 0.2449(19) 0.170(10) Uiso 0.50 1 d PD B -1
H6SA H 0.4758 0.8512 0.2097 0.255 Uiso 0.50 1 calc PR B -1
H6SB H 0.5288 0.8075 0.2565 0.255 Uiso 0.50 1 calc PR B -1
H6SC H 0.5247 0.9316 0.2317 0.255 Uiso 0.50 1 calc PR B -1
C7 C 0.16537(15) 1.2004(3) 0.29727(19) 0.0353(8) Uani 1 1 d . . .
C8 C 0.20029(14) 1.1912(3) 0.35648(18) 0.0315(7) Uani 1 1 d . . .
H8 H 0.2329 1.2277 0.3659 0.038 Uiso 1 1 calc R . .
C9 C 0.18610(13) 1.1273(3) 0.40127(17) 0.0275(6) Uani 1 1 d . . .
C10 C 0.13838(13) 1.0736(3) 0.38832(16) 0.0260(6) Uani 1 1 d . A .
H10 H 0.1295 1.0298 0.4201 0.031 Uiso 1 1 calc R . .
C11 C 0.10393(12) 1.0846(3) 0.32849(16) 0.0238(6) Uani 1 1 d . . .
C12 C 0.11722(14) 1.1488(3) 0.28236(17) 0.0299(7) Uani 1 1 d . A .
H12 H 0.0938 1.1573 0.2413 0.036 Uiso 1 1 calc R . .
C13 C 0.11269(12) 0.9772(3) 0.16648(15) 0.0235(6) Uani 1 1 d . . .
H13 H 0.1209 0.9459 0.2080 0.028 Uiso 0.50 1 calc PR A 2
C14 C 0.15042(11) 0.9851(3) 0.13259(15) 0.0226(6) Uani 1 1 d . A .
C15 C 0.13975(12) 1.0298(3) 0.07237(15) 0.0238(6) Uani 1 1 d . . .
H15 H 0.1658 1.0347 0.0499 0.029 Uiso 1 1 calc R A .
C16 C 0.08957(13) 1.0674(3) 0.04568(14) 0.0237(6) Uani 1 1 d . A .
C17 C 0.05023(11) 1.0616(3) 0.07664(14) 0.0213(5) Uani 1 1 d . . .
H17 H 0.0162 1.0875 0.0567 0.026 Uiso 1 1 calc R A .
C18 C 0.06197(11) 1.0168(2) 0.13784(14) 0.0202(5) Uani 1 1 d . A .
C19 C 0.09849(13) 0.7190(3) 0.05971(15) 0.0251(6) Uani 1 1 d . . .
C20 C 0.14254(13) 0.6638(3) 0.09332(16) 0.0273(6) Uani 1 1 d . . .
H20 H 0.1688 0.6414 0.0737 0.033 Uiso 1 1 calc R . .
C21 C 0.14651(12) 0.6428(3) 0.15752(16) 0.0265(6) Uani 1 1 d . . .
C22 C 0.10942(12) 0.6764(3) 0.18737(15) 0.0235(6) Uani 1 1 d . A .
H22 H 0.1138 0.6623 0.2315 0.028 Uiso 1 1 calc R . .
C23 C 0.06536(11) 0.7316(2) 0.15182(14) 0.0195(5) Uani 1 1 d . . .
C24 C 0.05948(12) 0.7526(3) 0.08734(15) 0.0221(6) Uani 1 1 d . A .
H24 H 0.0294 0.7893 0.0627 0.026 Uiso 1 1 calc R . .
C25 C -0.02084(11) 0.7408(2) 0.15835(14) 0.0194(5) Uani 1 1 d . . .
H25 H -0.0283 0.6880 0.1250 0.023 Uiso 1 1 calc R A .
C26 C -0.02043(12) 1.0506(3) 0.15838(15) 0.0229(6) Uani 1 1 d . . .
H26 H -0.0279 1.1046 0.1257 0.027 Uiso 1 1 calc R A .
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'
N N 0.0061 0.0033 '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
N4 Ru1 N5 87.37(10) . .
N4 Ru1 N3 90.50(11) . .
N5 Ru1 N3 175.51(10) . .
N4 Ru1 N2 176.22(10) . .
N5 Ru1 N2 89.89(10) . .
N3 Ru1 N2 92.04(11) . .
N4 Ru1 N1 75.40(17) . .
N5 Ru1 N1 88.16(17) . .
N3 Ru1 N1 95.14(17) . .
N2 Ru1 N1 107.14(16) . .
N4 Ru1 Ru1 88.91(7) . 2
N5 Ru1 Ru1 88.75(7) . 2
N3 Ru1 Ru1 87.25(7) . 2
N2 Ru1 Ru1 88.43(7) . 2
N1 Ru1 Ru1 164.12(15) . 2
C13 N1 Ru1 119.1(3) . .
C13 N1 H1 120.4 . .
Ru1 N1 H1 120.4 . .
C25 N2 C1 116.1(3) 2 .
C25 N2 Ru1 119.8(2) 2 .
C1 N2 Ru1 123.60(19) . .
C26 N3 C11 117.5(3) 2 .
C26 N3 Ru1 120.9(2) 2 .
C11 N3 Ru1 121.42(19) . .
C26 N4 C18 121.9(3) . .
C26 N4 Ru1 120.3(2) . .
C18 N4 Ru1 117.8(2) . .
C25 N5 C23 117.0(2) . .
C25 N5 Ru1 120.0(2) . .
C23 N5 Ru1 121.41(19) . .
C6 C1 C2 119.7(3) . .
C6 C1 N2 121.0(3) . .
C2 C1 N2 119.3(3) . .
C3 C2 C1 119.1(3) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C3S C2S C1S 110.6(9) . .
C3S C2S H2SA 109.5 . .
C1S C2S H2SA 109.5 . .
C3S C2S H2SB 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 108.1 . .
C4 C3 C2 122.6(3) . .
C4 C3 Cl2 118.9(3) . .
C2 C3 Cl2 118.5(3) . .
C2S C3S C4S 104.3(11) . .
C2S C3S H3SA 110.9 . .
C4S C3S H3SA 110.9 . .
C2S C3S H3SB 110.9 . .
C4S C3S H3SB 110.9 . .
H3SA C3S H3SB 108.9 . .
C3 C4 C5 117.2(3) . .
C3 C4 H4 121.4 . .
C5 C4 H4 121.4 . .
C3S C4S C5S 143.3(16) . .
C3S C4S H4SB 101.1 . .
C5S C4S H4SB 101.1 . .
C3S C4S H4SA 101.1 . .
C5S C4S H4SA 101.1 . .
H4SB C4S H4SA 104.5 . .
C6 C5 C4 122.2(3) . .
C6 C5 Cl1 118.1(3) . .
C4 C5 Cl1 119.7(3) . .
C4S C5S C6S 147.5(19) . .
C4S C5S H5SB 99.9 . .
C6S C5S H5SB 99.9 . .
C4S C5S H5SA 99.9 . .
C6S C5S H5SA 99.9 . .
H5SB C5S H5SA 104.2 . .
C5 C6 C1 119.2(3) . .
C5 C6 H6 120.4 . .
C1 C6 H6 120.4 . .
C8 C7 C12 122.4(3) . .
C8 C7 Cl4 118.8(3) . .
C12 C7 Cl4 118.8(3) . .
C9 C8 C7 117.6(3) . .
C9 C8 H8 121.2 . .
C7 C8 H8 121.2 . .
C8 C9 C10 122.0(3) . .
C8 C9 Cl3 119.3(3) . .
C10 C9 Cl3 118.7(3) . .
C11 C10 C9 119.2(3) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C10 C11 C12 120.0(3) . .
C10 C11 N3 120.9(3) . .
C12 C11 N3 119.0(3) . .
C7 C12 C11 118.8(3) . .
C7 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C14 C13 N1 129.8(3) . .
C14 C13 C18 118.7(3) . .
N1 C13 C18 110.7(3) . .
C14 C13 H13 120.7 . .
N1 C13 H13 13.0 . .
C18 C13 H13 120.7 . .
C15 C14 C13 122.1(3) . .
C15 C14 Cl5 119.9(2) . .
C13 C14 Cl5 118.0(2) . .
C14 C15 C16 117.7(3) . .
C14 C15 H15 121.2 . .
C16 C15 H15 121.2 . .
C17 C16 C15 123.2(3) . .
C17 C16 Cl6 118.1(2) . .
C15 C16 Cl6 118.7(2) . .
C16 C17 C18 118.2(3) . .
C16 C17 H17 120.9 . .
C18 C17 H17 120.9 . .
C17 C18 N4 124.6(3) . .
C17 C18 C13 120.1(3) . .
N4 C18 C13 115.1(3) . .
C20 C19 C24 122.8(3) . .
C20 C19 Cl7 118.5(2) . .
C24 C19 Cl7 118.7(2) . .
C19 C20 C21 116.7(3) . .
C19 C20 H20 121.6 . .
C21 C20 H20 121.6 . .
C22 C21 C20 122.7(3) . .
C22 C21 Cl8 118.5(3) . .
C20 C21 Cl8 118.8(2) . .
C21 C22 C23 119.0(3) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C24 C23 C22 120.1(3) . .
C24 C23 N5 120.5(3) . .
C22 C23 N5 119.3(3) . .
C19 C24 C23 118.7(3) . .
C19 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
N5 C25 N2 122.4(3) . 2
N5 C25 H25 118.8 . .
N2 C25 H25 118.8 2 .
N3 C26 N4 120.6(3) 2 .
N3 C26 H26 119.7 2 .
N4 C26 H26 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N4 2.036(3) .
Ru1 N5 2.054(2) .
Ru1 N3 2.062(3) .
Ru1 N2 2.064(2) .
Ru1 N1 2.070(5) .
Ru1 Ru1 2.4096(4) 2
Cl1 C5 1.732(4) .
Cl2 C3 1.736(4) .
Cl3 C9 1.734(4) .
Cl4 C7 1.732(4) .
Cl5 C14 1.735(3) .
Cl6 C16 1.737(3) .
Cl7 C19 1.732(3) .
Cl8 C21 1.737(3) .
N1 C13 1.408(6) .
N1 H1 0.8800 .
N2 C25 1.327(4) 2
N2 C1 1.422(4) .
N3 C26 1.318(4) 2
N3 C11 1.430(4) .
N4 C26 1.332(4) .
N4 C18 1.397(4) .
N5 C25 1.317(4) .
N5 C23 1.424(4) .
C1 C6 1.391(4) .
C1 C2 1.393(4) .
C1S C2S 1.555(8) .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C1S H1SA 0.9800 .
C2 C3 1.386(5) .
C2 H2 0.9500 .
C2S C3S 1.531(9) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3 C4 1.376(5) .
C3S C4S 1.537(9) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4 C5 1.388(5) .
C4 H4 0.9500 .
C4S C5S 1.538(9) .
C4S H4SB 0.9900 .
C4S H4SA 0.9900 .
C5 C6 1.386(5) .
C5S C6S 1.551(10) .
C5S H5SB 0.9900 .
C5S H5SA 0.9900 .
C6 H6 0.9500 .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
C7 C8 1.380(5) .
C7 C12 1.387(5) .
C8 C9 1.375(5) .
C8 H8 0.9500 .
C9 C10 1.390(4) .
C10 C11 1.387(5) .
C10 H10 0.9500 .
C11 C12 1.388(5) .
C12 H12 0.9500 .
C13 C14 1.395(4) .
C13 C18 1.415(4) .
C13 H13 0.9500 .
C14 C15 1.376(4) .
C15 C16 1.387(4) .
C15 H15 0.9500 .
C16 C17 1.386(4) .
C17 C18 1.395(4) .
C17 H17 0.9500 .
C19 C20 1.382(5) .
C19 C24 1.390(4) .
C20 C21 1.395(5) .
C20 H20 0.9500 .
C21 C22 1.378(4) .
C22 C23 1.396(4) .
C22 H22 0.9500 .
C23 C24 1.392(4) .
C24 H24 0.9500 .
C25 N2 1.327(4) 2
C25 H25 0.9500 .
C26 N3 1.318(4) 2
C26 H26 0.9500 .
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
N4 Ru1 N1 C13 -8.9(3) . .
N5 Ru1 N1 C13 78.9(4) . .
N3 Ru1 N1 C13 -98.0(4) . .
N2 Ru1 N1 C13 168.2(3) . .
Ru1 Ru1 N1 C13 0.0(9) 2 .
N4 Ru1 N2 C25 -39.9(16) . 2
N5 Ru1 N2 C25 -83.5(2) . 2
N3 Ru1 N2 C25 92.4(2) . 2
N1 Ru1 N2 C25 -171.5(3) . 2
Ru1 Ru1 N2 C25 5.2(2) 2 2
N4 Ru1 N2 C1 131.2(14) . .
N5 Ru1 N2 C1 87.5(2) . .
N3 Ru1 N2 C1 -96.5(2) . .
N1 Ru1 N2 C1 -0.5(3) . .
Ru1 Ru1 N2 C1 176.3(2) 2 .
N4 Ru1 N3 C26 101.7(3) . 2
N5 Ru1 N3 C26 40.0(14) . 2
N2 Ru1 N3 C26 -75.5(3) . 2
N1 Ru1 N3 C26 177.1(3) . 2
Ru1 Ru1 N3 C26 12.8(3) 2 2
N4 Ru1 N3 C11 -82.6(3) . .
N5 Ru1 N3 C11 -144.3(12) . .
N2 Ru1 N3 C11 100.2(3) . .
N1 Ru1 N3 C11 -7.2(3) . .
Ru1 Ru1 N3 C11 -171.5(2) 2 .
N5 Ru1 N4 C26 100.6(3) . .
N3 Ru1 N4 C26 -75.4(3) . .
N2 Ru1 N4 C26 56.9(16) . .
N1 Ru1 N4 C26 -170.6(3) . .
Ru1 Ru1 N4 C26 11.8(2) 2 .
N5 Ru1 N4 C18 -76.3(2) . .
N3 Ru1 N4 C18 107.7(2) . .
N2 Ru1 N4 C18 -120.0(14) . .
N1 Ru1 N4 C18 12.5(3) . .
Ru1 Ru1 N4 C18 -165.1(2) 2 .
N4 Ru1 N5 C25 -80.9(2) . .
N3 Ru1 N5 C25 -19.1(14) . .
N2 Ru1 N5 C25 96.5(2) . .
N1 Ru1 N5 C25 -156.4(3) . .
Ru1 Ru1 N5 C25 8.0(2) 2 .
N4 Ru1 N5 C23 84.4(2) . .
N3 Ru1 N5 C23 146.2(12) . .
N2 Ru1 N5 C23 -98.2(2) . .
N1 Ru1 N5 C23 8.9(3) . .
Ru1 Ru1 N5 C23 173.3(2) 2 .
C25 N2 C1 C6 36.6(4) 2 .
Ru1 N2 C1 C6 -134.7(3) . .
C25 N2 C1 C2 -145.8(3) 2 .
Ru1 N2 C1 C2 42.9(4) . .
C6 C1 C2 C3 -2.7(5) . .
N2 C1 C2 C3 179.7(3) . .
C1 C2 C3 C4 0.9(6) . .
C1 C2 C3 Cl2 -178.8(3) . .
C1S C2S C3S C4S -163.6(14) . .
C2 C3 C4 C5 0.6(6) . .
Cl2 C3 C4 C5 -179.7(3) . .
C2S C3S C4S C5S 154(3) . .
C3 C4 C5 C6 -0.4(6) . .
C3 C4 C5 Cl1 177.3(3) . .
C3S C4S C5S C6S 142(5) . .
C4 C5 C6 C1 -1.3(6) . .
Cl1 C5 C6 C1 -179.0(3) . .
C2 C1 C6 C5 2.9(5) . .
N2 C1 C6 C5 -179.5(3) . .
C12 C7 C8 C9 0.7(6) . .
Cl4 C7 C8 C9 -178.5(3) . .
C7 C8 C9 C10 -0.3(6) . .
C7 C8 C9 Cl3 177.8(3) . .
C8 C9 C10 C11 0.0(5) . .
Cl3 C9 C10 C11 -178.1(3) . .
C9 C10 C11 C12 -0.1(5) . .
C9 C10 C11 N3 175.6(3) . .
C26 N3 C11 C10 67.7(4) 2 .
Ru1 N3 C11 C10 -108.1(3) . .
C26 N3 C11 C12 -116.6(4) 2 .
Ru1 N3 C11 C12 67.6(4) . .
C8 C7 C12 C11 -0.7(6) . .
Cl4 C7 C12 C11 178.4(3) . .
C10 C11 C12 C7 0.4(5) . .
N3 C11 C12 C7 -175.3(3) . .
Ru1 N1 C13 C14 -165.6(3) . .
Ru1 N1 C13 C18 3.9(5) . .
N1 C13 C14 C15 168.5(4) . .
C18 C13 C14 C15 -0.2(5) . .
N1 C13 C14 Cl5 -10.2(5) . .
C18 C13 C14 Cl5 -179.0(2) . .
C13 C14 C15 C16 -0.1(5) . .
Cl5 C14 C15 C16 178.7(2) . .
C14 C15 C16 C17 -0.2(5) . .
C14 C15 C16 Cl6 -178.7(3) . .
C15 C16 C17 C18 0.6(5) . .
Cl6 C16 C17 C18 179.2(2) . .
C16 C17 C18 N4 -177.3(3) . .
C16 C17 C18 C13 -0.9(5) . .
C26 N4 C18 C17 -15.0(5) . .
Ru1 N4 C18 C17 161.9(2) . .
C26 N4 C18 C13 168.4(3) . .
Ru1 N4 C18 C13 -14.7(4) . .
C14 C13 C18 C17 0.6(5) . .
N1 C13 C18 C17 -170.1(3) . .
C14 C13 C18 N4 177.4(3) . .
N1 C13 C18 N4 6.7(4) . .
C24 C19 C20 C21 0.0(5) . .
Cl7 C19 C20 C21 178.4(3) . .
C19 C20 C21 C22 -1.3(5) . .
C19 C20 C21 Cl8 178.9(3) . .
C20 C21 C22 C23 1.6(5) . .
Cl8 C21 C22 C23 -178.7(3) . .
C21 C22 C23 C24 -0.4(5) . .
C21 C22 C23 N5 -177.5(3) . .
C25 N5 C23 C24 56.4(4) . .
Ru1 N5 C23 C24 -109.4(3) . .
C25 N5 C23 C22 -126.6(3) . .
Ru1 N5 C23 C22 67.7(3) . .
C20 C19 C24 C23 1.1(5) . .
Cl7 C19 C24 C23 -177.3(2) . .
C22 C23 C24 C19 -0.9(5) . .
N5 C23 C24 C19 176.1(3) . .
C23 N5 C25 N2 -172.2(3) . 2
Ru1 N5 C25 N2 -6.2(4) . 2
C18 N4 C26 N3 171.6(3) . 2
Ru1 N4 C26 N3 -5.2(4) . 2
