#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:18:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179054 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/16/4301671.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_4301671
loop_
_publ_author_name
'Thomas Cardinaels'
'Jan Ramaekers'
'Kris Driesen'
'Peter Nockemann'
'Kristof Van Hecke'
'Luc Van Meervelt'
'Bart Goderis'
'Koen Binnemans'
_publ_section_title
;
Thermotropic Ruthenium(II)-Containing Metallomesogens Based on Substituted
1,10-Phenanthroline Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2490
_journal_page_last               2499
_journal_paper_doi               10.1021/ic801772q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C38 H24 Cl2 N8 Ru, C2 H6 O, 4(H2 O), 2(Cl)'
_chemical_formula_sum            'C40 H38 Cl4 N8 O5 Ru'
_chemical_formula_weight         953.65
_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                 99.386(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4063(6)
_cell_length_b                   17.9289(11)
_cell_length_c                   21.8226(11)
_cell_measurement_temperature    100(2)
_cell_volume                     4017.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .986
_diffrn_measured_fraction_theta_max .986
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37739
_diffrn_reflns_theta_full        71.41
_diffrn_reflns_theta_max         71.41
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    6.073
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         .822
_refine_diff_density_min         -.386
_refine_diff_density_rms         .106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0374
_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)+(0.0412P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                5778
_reflns_number_total             7713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801772q_si_001.cif
_cod_data_source_block           wg188
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301671
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
C1 C 0.6309(3) 0.2238(2) 0.40154(14) 0.0145(7) Uani 1 1 d . . .
C2 C 0.7859(3) 0.2510(2) 0.34033(15) 0.0191(7) Uani 1 1 d . . .
H2 H 0.8169 0.2818 0.3104 0.023 Uiso 1 1 calc R . .
C3 C 0.8610(3) 0.1896(2) 0.36373(16) 0.0220(8) Uani 1 1 d . . .
H3 H 0.9404 0.1788 0.3493 0.026 Uiso 1 1 calc R . .
C4 C 0.8188(3) 0.1448(2) 0.40796(15) 0.0200(7) Uani 1 1 d . . .
H4 H 0.8686 0.1028 0.4244 0.024 Uiso 1 1 calc R . .
C5 C 0.7015(3) 0.16225(19) 0.42804(15) 0.0152(7) Uani 1 1 d . . .
C6 C 0.5067(3) 0.24350(19) 0.41876(14) 0.0135(7) Uani 1 1 d . . .
C7 C 0.4560(3) 0.2037(2) 0.46425(14) 0.0144(7) Uani 1 1 d . . .
C8 C 0.3343(3) 0.2247(2) 0.47814(15) 0.0168(7) Uani 1 1 d . . .
H8 H 0.2982 0.1998 0.5098 0.020 Uiso 1 1 calc R . .
C9 C 0.2684(3) 0.2819(2) 0.44524(15) 0.0181(7) Uani 1 1 d . . .
H9 H 0.1845 0.2960 0.4530 0.022 Uiso 1 1 calc R . .
C10 C 0.3249(3) 0.3194(2) 0.40031(14) 0.0147(7) Uani 1 1 d . . .
H10 H 0.2777 0.3588 0.3778 0.018 Uiso 1 1 calc R . .
C11 C 0.6527(3) 0.12058(19) 0.47709(15) 0.0154(7) Uani 1 1 d . . .
C12 C 0.5313(3) 0.1415(2) 0.49531(14) 0.0138(6) Uani 1 1 d . . .
C13 C 0.5552(3) 0.04886(19) 0.56765(15) 0.0146(7) Uani 1 1 d . . .
C14 C 0.6740(3) 0.02692(19) 0.54901(14) 0.0148(7) Uani 1 1 d . . .
C15 C 0.7461(3) -0.0329(2) 0.58030(15) 0.0158(7) Uani 1 1 d . . .
H15 H 0.8250 -0.0486 0.5677 0.019 Uiso 1 1 calc R . .
C16 C 0.7024(3) -0.06767(19) 0.62820(15) 0.0153(7) Uani 1 1 d . . .
C17 C 0.5820(3) -0.0455(2) 0.64689(15) 0.0169(7) Uani 1 1 d . . .
C18 C 0.5096(3) 0.0105(2) 0.61705(15) 0.0167(7) Uani 1 1 d . . .
H18 H 0.4289 0.0239 0.6290 0.020 Uiso 1 1 calc R . .
C19 C 0.6630(3) 0.3549(2) 0.21618(15) 0.0167(7) Uani 1 1 d . . .
C20 C 0.7583(3) 0.4485(2) 0.28262(15) 0.0177(7) Uani 1 1 d . . .
H20 H 0.7589 0.4780 0.3189 0.021 Uiso 1 1 calc R . .
C21 C 0.8506(4) 0.4622(2) 0.24499(16) 0.0197(7) Uani 1 1 d . . .
H21 H 0.9134 0.5006 0.2552 0.024 Uiso 1 1 calc R . .
C22 C 0.8504(3) 0.4190(2) 0.19203(16) 0.0206(8) Uani 1 1 d . . .
H22 H 0.9153 0.4260 0.1666 0.025 Uiso 1 1 calc R . .
C23 C 0.7543(3) 0.3654(2) 0.17692(15) 0.0186(7) Uani 1 1 d . . .
H23 H 0.7507 0.3364 0.1403 0.022 Uiso 1 1 calc R . .
C24 C 0.5547(3) 0.3019(2) 0.20367(15) 0.0159(7) Uani 1 1 d . . .
C25 C 0.5214(4) 0.2618(2) 0.14899(16) 0.0202(8) Uani 1 1 d . . .
H25 H 0.5759 0.2632 0.1181 0.024 Uiso 1 1 calc R . .
C26 C 0.4083(4) 0.2198(2) 0.13975(16) 0.0235(8) Uani 1 1 d . . .
H26 H 0.3844 0.1925 0.1023 0.028 Uiso 1 1 calc R . .
C27 C 0.3309(4) 0.2179(2) 0.18504(16) 0.0207(8) Uani 1 1 d . . .
H27 H 0.2523 0.1899 0.1792 0.025 Uiso 1 1 calc R . .
C28 C 0.3694(3) 0.2573(2) 0.23916(15) 0.0169(7) Uani 1 1 d . . .
H28 H 0.3162 0.2556 0.2706 0.020 Uiso 1 1 calc R . .
C29 C 0.5473(4) 0.4915(2) 0.40402(16) 0.0184(7) Uani 1 1 d . . .
C30 C 0.7204(3) 0.4143(2) 0.44536(15) 0.0194(7) Uani 1 1 d . . .
H30 H 0.7672 0.3690 0.4440 0.023 Uiso 1 1 calc R . .
C31 C 0.7620(4) 0.4649(2) 0.49290(17) 0.0239(8) Uani 1 1 d . . .
H31 H 0.8368 0.4546 0.5229 0.029 Uiso 1 1 calc R . .
C32 C 0.6932(4) 0.5298(2) 0.49577(17) 0.0249(8) Uani 1 1 d . . .
H32 H 0.7198 0.5650 0.5279 0.030 Uiso 1 1 calc R . .
C33 C 0.5843(4) 0.5435(2) 0.45115(17) 0.0231(8) Uani 1 1 d . . .
H33 H 0.5354 0.5880 0.4528 0.028 Uiso 1 1 calc R . .
C34 C 0.4362(3) 0.50090(19) 0.35403(15) 0.0169(7) Uani 1 1 d . . .
C35 C 0.3501(4) 0.5612(2) 0.34926(18) 0.0244(8) Uani 1 1 d . . .
H35 H 0.3607 0.5994 0.3799 0.029 Uiso 1 1 calc R . .
C36 C 0.2496(4) 0.5649(2) 0.29974(19) 0.0287(9) Uani 1 1 d . . .
H36 H 0.1900 0.6054 0.2960 0.034 Uiso 1 1 calc R . .
C37 C 0.2366(4) 0.5088(2) 0.25551(18) 0.0253(8) Uani 1 1 d . . .
H37 H 0.1691 0.5109 0.2206 0.030 Uiso 1 1 calc R . .
C38 C 0.3235(4) 0.4499(2) 0.26295(16) 0.0210(8) Uani 1 1 d . . .
H38 H 0.3133 0.4113 0.2327 0.025 Uiso 1 1 calc R . .
C39 C 0.0870(4) 0.3412(2) 0.09948(18) 0.0286(9) Uani 1 1 d . . .
H39A H -0.0036 0.3240 0.0993 0.034 Uiso 1 1 calc R . .
H39B H 0.1420 0.2970 0.0952 0.034 Uiso 1 1 calc R . .
C40 C 0.0916(4) 0.3941(3) 0.0468(2) 0.0387(11) Uani 1 1 d . . .
H40A H 0.0311 0.4354 0.0494 0.058 Uiso 1 1 calc R . .
H40B H 0.0665 0.3678 0.0073 0.058 Uiso 1 1 calc R . .
H40C H 0.1802 0.4137 0.0492 0.058 Uiso 1 1 calc R . .
Cl1 Cl 0.79332(8) -0.13895(5) 0.66718(4) 0.01891(17) Uani 1 1 d . . .
Cl2 Cl 0.52853(8) -0.09061(5) 0.70814(4) 0.02030(18) Uani 1 1 d . . .
Cl3 Cl 0.06746(8) 0.30274(5) 0.28097(4) 0.02083(18) Uani 1 1 d . . .
Cl4 Cl 0.76974(9) 0.22242(5) 0.05768(4) 0.02482(19) Uani 1 1 d . . .
N1 N 0.6726(3) 0.26851(16) 0.35796(12) 0.0144(6) Uani 1 1 d . . .
N2 N 0.4430(3) 0.30214(16) 0.38760(12) 0.0125(6) Uani 1 1 d . . .
N3 N 0.7227(3) 0.06336(16) 0.50317(12) 0.0159(6) Uani 1 1 d . . .
N4 N 0.4829(3) 0.10605(17) 0.53946(13) 0.0154(6) Uani 1 1 d . . .
N5 N 0.6675(3) 0.39477(16) 0.26944(12) 0.0147(6) Uani 1 1 d . . .
N6 N 0.4790(3) 0.29809(16) 0.24931(12) 0.0142(6) Uani 1 1 d . . .
N7 N 0.6162(3) 0.42730(17) 0.40124(12) 0.0173(6) Uani 1 1 d . . .
N8 N 0.4215(3) 0.44463(16) 0.31110(13) 0.0155(6) Uani 1 1 d . . .
O1 O 0.1340(3) 0.37940(18) 0.15646(13) 0.0336(7) Uani 1 1 d D . .
H1 H 0.110(5) 0.356(3) 0.1864(17) 0.050 Uiso 1 1 d D . .
O2 O 0.0346(3) 0.41871(18) 0.39399(13) 0.0334(7) Uani 1 1 d D . .
H2A H 0.039(5) 0.394(2) 0.3616(13) 0.050 Uiso 1 1 d D . .
H2B H 0.019(5) 0.390(2) 0.4222(15) 0.050 Uiso 1 1 d D . .
O3 O 0.0806(3) 0.06404(19) 0.11448(15) 0.0378(7) Uani 1 1 d D . .
H3A H 0.053(5) 0.096(2) 0.137(2) 0.057 Uiso 1 1 d D . .
H3B H 0.034(5) 0.026(2) 0.113(3) 0.057 Uiso 1 1 d D . .
O4 O 0.0216(3) 0.15522(18) 0.00784(14) 0.0340(7) Uani 1 1 d D . .
H4A H -0.048(3) 0.175(3) 0.014(2) 0.051 Uiso 1 1 d D . .
H4B H 0.047(5) 0.127(2) 0.0372(17) 0.051 Uiso 1 1 d D . .
O5 O 0.9791(3) 0.18015(17) 0.17711(13) 0.0315(6) Uani 1 1 d D . .
H5A H 1.004(5) 0.215(2) 0.2017(19) 0.047 Uiso 1 1 d D . .
H5B H 0.930(4) 0.204(3) 0.1498(18) 0.047 Uiso 1 1 d D . .
Ru2 Ru 0.54828(2) 0.356671(14) 0.328761(11) 0.01186(8) 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 .0181 .0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .3639 .7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0311 .0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0492 .0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru .0552 3.2960 '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
N1 C1 C5 123.1(3) . . ?
N1 C1 C6 115.8(3) . . ?
C5 C1 C6 121.1(3) . . ?
N1 C2 C3 123.2(3) . . ?
N1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C1 C5 C4 118.3(3) . . ?
C1 C5 C11 119.0(3) . . ?
C4 C5 C11 122.7(3) . . ?
N2 C6 C7 122.7(3) . . ?
N2 C6 C1 116.1(3) . . ?
C7 C6 C1 121.2(3) . . ?
C6 C7 C8 118.4(3) . . ?
C6 C7 C12 118.9(3) . . ?
C8 C7 C12 122.7(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 122.7(3) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N3 C11 C12 121.9(3) . . ?
N3 C11 C5 118.4(3) . . ?
C12 C11 C5 119.7(3) . . ?
N4 C12 C11 122.3(3) . . ?
N4 C12 C7 117.7(3) . . ?
C11 C12 C7 120.0(3) . . ?
N4 C13 C14 121.6(3) . . ?
N4 C13 C18 118.6(3) . . ?
C14 C13 C18 119.8(3) . . ?
N3 C14 C15 119.1(3) . . ?
N3 C14 C13 121.6(3) . . ?
C15 C14 C13 119.3(3) . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 Cl1 119.6(3) . . ?
C17 C16 Cl1 119.8(3) . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 Cl2 119.6(3) . . ?
C16 C17 Cl2 119.7(3) . . ?
C17 C18 C13 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
N5 C19 C23 121.5(3) . . ?
N5 C19 C24 114.8(3) . . ?
C23 C19 C24 123.7(3) . . ?
N5 C20 C21 122.1(3) . . ?
N5 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C22 119.2(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C19 119.1(3) . . ?
C22 C23 H23 120.4 . . ?
C19 C23 H23 120.4 . . ?
N6 C24 C25 120.5(3) . . ?
N6 C24 C19 114.4(3) . . ?
C25 C24 C19 124.9(3) . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 118.7(3) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
N6 C28 C27 122.8(3) . . ?
N6 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
N7 C29 C33 120.9(3) . . ?
N7 C29 C34 114.9(3) . . ?
C33 C29 C34 124.2(3) . . ?
N7 C30 C31 122.4(4) . . ?
N7 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C32 C31 C30 119.0(4) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 119.3(4) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C29 119.6(4) . . ?
C32 C33 H33 120.2 . . ?
C29 C33 H33 120.2 . . ?
N8 C34 C35 121.4(3) . . ?
N8 C34 C29 114.3(3) . . ?
C35 C34 C29 124.3(3) . . ?
C36 C35 C34 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 119.2(4) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
N8 C38 C37 122.9(4) . . ?
N8 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
O1 C39 C40 108.3(4) . . ?
O1 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O1 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C2 N1 C1 117.2(3) . . ?
C2 N1 Ru2 128.7(2) . . ?
C1 N1 Ru2 114.1(2) . . ?
C10 N2 C6 117.6(3) . . ?
C10 N2 Ru2 128.1(2) . . ?
C6 N2 Ru2 114.3(2) . . ?
C11 N3 C14 116.2(3) . . ?
C12 N4 C13 116.4(3) . . ?
C20 N5 C19 119.0(3) . . ?
C20 N5 Ru2 125.4(2) . . ?
C19 N5 Ru2 115.1(2) . . ?
C28 N6 C24 118.8(3) . . ?
C28 N6 Ru2 126.1(2) . . ?
C24 N6 Ru2 115.1(2) . . ?
C30 N7 C29 118.8(3) . . ?
C30 N7 Ru2 125.3(2) . . ?
C29 N7 Ru2 115.9(2) . . ?
C38 N8 C34 118.1(3) . . ?
C38 N8 Ru2 125.7(2) . . ?
C34 N8 Ru2 116.2(2) . . ?
C39 O1 H1 109(4) . . ?
H2A O2 H2B 110(3) . . ?
H3A O3 H3B 109(6) . . ?
H4A O4 H4B 109(5) . . ?
H5A O5 H5B 99(5) . . ?
N5 Ru2 N8 93.56(11) . . ?
N5 Ru2 N6 78.61(11) . . ?
N8 Ru2 N6 96.20(11) . . ?
N5 Ru2 N7 96.47(11) . . ?
N8 Ru2 N7 78.55(12) . . ?
N6 Ru2 N7 172.66(11) . . ?
N5 Ru2 N2 170.84(11) . . ?
N8 Ru2 N2 95.19(11) . . ?
N6 Ru2 N2 97.70(11) . . ?
N7 Ru2 N2 87.95(11) . . ?
N5 Ru2 N1 92.10(11) . . ?
N8 Ru2 N1 172.88(10) . . ?
N6 Ru2 N1 89.14(11) . . ?
N7 Ru2 N1 96.53(11) . . ?
N2 Ru2 N1 79.39(11) . . ?
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
C1 N1 1.367(4) . ?
C1 C5 1.398(5) . ?
C1 C6 1.448(5) . ?
C2 N1 1.336(4) . ?
C2 C3 1.397(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(5) . ?
C4 H4 0.9500 . ?
C5 C11 1.462(5) . ?
C6 N2 1.364(4) . ?
C6 C7 1.395(5) . ?
C7 C8 1.401(5) . ?
C7 C12 1.464(5) . ?
C8 C9 1.370(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.339(4) . ?
C10 H10 0.9500 . ?
C11 N3 1.331(5) . ?
C11 C12 1.435(5) . ?
C12 N4 1.320(4) . ?
C13 N4 1.358(5) . ?
C13 C14 1.419(5) . ?
C13 C18 1.424(5) . ?
C14 N3 1.360(4) . ?
C14 C15 1.418(5) . ?
C15 C16 1.358(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.436(5) . ?
C16 Cl1 1.729(3) . ?
C17 C18 1.356(5) . ?
C17 Cl2 1.730(3) . ?
C18 H18 0.9500 . ?
C19 N5 1.359(4) . ?
C19 C23 1.392(5) . ?
C19 C24 1.465(5) . ?
C20 N5 1.348(5) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N6 1.368(4) . ?
C24 C25 1.387(5) . ?
C25 C26 1.384(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9500 . ?
C28 N6 1.342(5) . ?
C28 H28 0.9500 . ?
C29 N7 1.363(5) . ?
C29 C33 1.395(5) . ?
C29 C34 1.464(5) . ?
C30 N7 1.348(5) . ?
C30 C31 1.392(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 N8 1.368(5) . ?
C34 C35 1.398(5) . ?
C35 C36 1.377(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.385(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(5) . ?
C37 H37 0.9500 . ?
C38 N8 1.343(5) . ?
C38 H38 0.9500 . ?
C39 O1 1.434(5) . ?
C39 C40 1.497(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 Ru2 2.076(3) . ?
N2 Ru2 2.065(3) . ?
N5 Ru2 2.050(3) . ?
N6 Ru2 2.055(3) . ?
N7 Ru2 2.059(3) . ?
N8 Ru2 2.052(3) . ?
O1 H1 0.85(4) . ?
O2 H2A 0.84(3) . ?
O2 H2B 0.84(4) . ?
O3 H3A 0.84(4) . ?
O3 H3B 0.83(4) . ?
O4 H4A 0.84(4) . ?
O4 H4B 0.83(4) . ?
O5 H5A 0.84(4) . ?
O5 H5B 0.84(4) . ?
