#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:46:16 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178533 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/38/4063808.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_4063808
loop_
_publ_author_name
'Wieder, Noah L.'
'Carroll, Patrick J.'
'Berry, Donald H.'
_publ_section_title
;
 Structure and Reactivity of Acetylene Complexes of Bis(imino)pyridine
 Ruthenium(0)
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2125
_journal_paper_doi               10.1021/om100953g
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C131 H126 N6 Ru2'
_chemical_formula_weight         1986.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.039(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8934(12)
_cell_length_b                   17.7870(12)
_cell_length_c                   20.7522(16)
_cell_measurement_temperature    143(1)
_cell_volume                     5227.2(7)
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'phi and omega rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35703
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;  Shape and scale corrections using equivalent reflections.
   Shape function based on spherical harmonics.
   Highest even and odd order for spherical harmonics:  4  and  3
   Laue group:  2/m
   Friedel opposites are equivalent.
;
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.464
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+4.0409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                9944
_reflns_number_total             11819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100953g_si_002.cif
_cod_data_source_block           UP5072
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_database_code               4063808
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
Ru1 Ru 0.734881(11) 0.699938(9) 0.367267(8) 0.02221(6) Uani 1 1 d .
N1 N 0.85829(12) 0.72171(10) 0.44369(9) 0.0240(4) Uani 1 1 d .
N2 N 0.69178(12) 0.71088(10) 0.44809(9) 0.0245(4) Uani 1 1 d .
N3 N 0.58858(13) 0.69797(10) 0.32635(9) 0.0262(4) Uani 1 1 d .
C1 C 0.85131(15) 0.73093(12) 0.50524(11) 0.0269(4) Uani 1 1 d .
C2 C 0.75699(15) 0.72199(13) 0.51035(11) 0.0273(4) Uani 1 1 d .
C3 C 0.72877(17) 0.72156(14) 0.56840(12) 0.0330(5) Uani 1 1 d .
H3 H 0.7722 0.7310 0.6107 0.044 Uiso 1 1 calc R
C4 C 0.63472(18) 0.70681(14) 0.56218(13) 0.0363(5) Uani 1 1 d .
H4 H 0.6152 0.7058 0.6006 0.048 Uiso 1 1 calc R
C5 C 0.56991(17) 0.69358(13) 0.49903(13) 0.0347(5) Uani 1 1 d .
H5 H 0.5074 0.6825 0.4950 0.046 Uiso 1 1 calc R
C6 C 0.59935(16) 0.69712(12) 0.44166(12) 0.0277(5) Uani 1 1 d .
C7 C 0.54220(15) 0.69254(12) 0.37089(12) 0.0285(5) Uani 1 1 d .
C8 C 0.94870(14) 0.73534(13) 0.43382(10) 0.0267(4) Uani 1 1 d .
C9 C 1.01091(16) 0.67565(14) 0.43641(11) 0.0319(5) Uani 1 1 d .
C10 C 1.09511(17) 0.69132(17) 0.42260(13) 0.0412(6) Uani 1 1 d .
H10 H 1.1372 0.6523 0.4240 0.055 Uiso 1 1 calc R
C11 C 1.11760(17) 0.76254(19) 0.40709(12) 0.0449(7) Uani 1 1 d .
C12 C 1.05579(18) 0.82082(17) 0.40640(12) 0.0423(6) Uani 1 1 d .
H12 H 1.0715 0.8693 0.3971 0.056 Uiso 1 1 calc R
C13 C 0.97020(17) 0.80849(14) 0.41942(11) 0.0324(5) Uani 1 1 d .
C14 C 0.98870(17) 0.59741(14) 0.45376(14) 0.0400(6) Uani 1 1 d .
H14A H 0.9887 0.5960 0.5000 0.060 Uiso 1 1 calc R
H14B H 1.0356 0.5633 0.4480 0.060 Uiso 1 1 calc R
H14C H 0.9276 0.5829 0.4244 0.060 Uiso 1 1 calc R
C15 C 1.2066(2) 0.7778(3) 0.38861(17) 0.0716(11) Uani 1 1 d .
H15A H 1.2511 0.7379 0.4055 0.107 Uiso 1 1 calc R
H15B H 1.2338 0.8246 0.4084 0.107 Uiso 1 1 calc R
H15C H 1.1915 0.7806 0.3402 0.107 Uiso 1 1 calc R
C16 C 0.9032(2) 0.87275(14) 0.41717(14) 0.0436(6) Uani 1 1 d .
H16A H 0.8419 0.8604 0.3870 0.065 Uiso 1 1 calc R
H16B H 0.9262 0.9173 0.4013 0.065 Uiso 1 1 calc R
H16C H 0.8990 0.8815 0.4618 0.065 Uiso 1 1 calc R
C17 C 0.93349(17) 0.74781(15) 0.56639(11) 0.0361(5) Uani 1 1 d .
H17A H 0.9573 0.7018 0.5897 0.054 Uiso 1 1 calc R
H17B H 0.9136 0.7806 0.5961 0.054 Uiso 1 1 calc R
H17C H 0.9823 0.7718 0.5526 0.054 Uiso 1 1 calc R
C18 C 0.43673(17) 0.68682(15) 0.35219(14) 0.0397(6) Uani 1 1 d .
H18A H 0.4118 0.7327 0.3641 0.060 Uiso 1 1 calc R
H18B H 0.4202 0.6456 0.3762 0.060 Uiso 1 1 calc R
H18C H 0.4107 0.6785 0.3043 0.060 Uiso 1 1 calc R
C19 C 0.53403(15) 0.71562(13) 0.25700(11) 0.0281(5) Uani 1 1 d .
C20 C 0.50957(16) 0.65998(14) 0.20713(12) 0.0338(5) Uani 1 1 d .
C21 C 0.45341(17) 0.68078(15) 0.14236(13) 0.0365(5) Uani 1 1 d .
H21 H 0.4366 0.6443 0.1087 0.049 Uiso 1 1 calc R
C22 C 0.42179(16) 0.75373(15) 0.12633(12) 0.0352(5) Uani 1 1 d .
C23 C 0.45070(17) 0.80788(14) 0.17629(13) 0.0339(5) Uani 1 1 d .
H23 H 0.4319 0.8574 0.1658 0.045 Uiso 1 1 calc R
C24 C 0.50702(16) 0.79072(13) 0.24188(12) 0.0304(5) Uani 1 1 d .
C25 C 0.5385(2) 0.57975(15) 0.22250(15) 0.0471(7) Uani 1 1 d .
H25A H 0.4994 0.5568 0.2460 0.071 Uiso 1 1 calc R
H25B H 0.6033 0.5778 0.2504 0.071 Uiso 1 1 calc R
H25C H 0.5315 0.5532 0.1809 0.071 Uiso 1 1 calc R
C26 C 0.35447(19) 0.77172(17) 0.05722(13) 0.0453(6) Uani 1 1 d .
H26A H 0.2945 0.7486 0.0523 0.068 Uiso 1 1 calc R
H26B H 0.3795 0.7528 0.0230 0.068 Uiso 1 1 calc R
H26C H 0.3466 0.8252 0.0524 0.068 Uiso 1 1 calc R
C27 C 0.53631(19) 0.85180(14) 0.29453(13) 0.0388(6) Uani 1 1 d .
H27A H 0.5054 0.8443 0.3283 0.058 Uiso 1 1 calc R
H27B H 0.5187 0.8999 0.2733 0.058 Uiso 1 1 calc R
H27C H 0.6035 0.8501 0.3155 0.058 Uiso 1 1 calc R
C28 C 0.78563(15) 0.67540(13) 0.28963(10) 0.0258(4) Uani 1 1 d .
C29 C 0.79772(14) 0.60142(12) 0.27633(10) 0.0246(4) Uani 1 1 d .
C30 C 0.77245(14) 0.55049(12) 0.32348(10) 0.0239(4) Uani 1 1 d .
C31 C 0.74171(14) 0.58542(12) 0.37155(10) 0.0234(4) Uani 1 1 d .
C32 C 0.81745(16) 0.74113(13) 0.25966(10) 0.0289(5) Uani 1 1 d .
C33 C 0.7578(2) 0.80379(13) 0.24142(12) 0.0364(5) Uani 1 1 d .
H33 H 0.6969 0.8013 0.2445 0.048 Uiso 1 1 calc R
C34 C 0.7887(2) 0.86992(15) 0.21874(14) 0.0496(7) Uani 1 1 d .
H34 H 0.7481 0.9108 0.2063 0.066 Uiso 1 1 calc R
C35 C 0.8793(2) 0.87471(16) 0.21477(14) 0.0511(7) Uani 1 1 d .
H35 H 0.8997 0.9187 0.1995 0.068 Uiso 1 1 calc R
C36 C 0.9396(2) 0.81389(17) 0.23358(13) 0.0450(7) Uani 1 1 d .
H36 H 1.0010 0.8174 0.2316 0.060 Uiso 1 1 calc R
C37 C 0.90926(17) 0.74769(15) 0.25533(11) 0.0358(5) Uani 1 1 d .
H37 H 0.9504 0.7070 0.2672 0.048 Uiso 1 1 calc R
C38 C 0.83410(15) 0.57542(12) 0.22100(11) 0.0260(4) Uani 1 1 d .
C39 C 0.79122(16) 0.60072(13) 0.15465(11) 0.0296(5) Uani 1 1 d .
H39 H 0.7385 0.6317 0.1456 0.039 Uiso 1 1 calc R
C40 C 0.82559(18) 0.58060(14) 0.10238(12) 0.0355(5) Uani 1 1 d .
H40 H 0.7959 0.5981 0.0587 0.047 Uiso 1 1 calc R
C41 C 0.90369(19) 0.53467(15) 0.11452(13) 0.0400(6) Uani 1 1 d .
H41 H 0.9272 0.5216 0.0794 0.053 Uiso 1 1 calc R
C42 C 0.94697(19) 0.50814(15) 0.17978(13) 0.0409(6) Uani 1 1 d .
H42 H 0.9996 0.4771 0.1884 0.054 Uiso 1 1 calc R
C43 C 0.91186(17) 0.52788(14) 0.23212(12) 0.0336(5) Uani 1 1 d .
H43 H 0.9408 0.5090 0.2754 0.045 Uiso 1 1 calc R
C44 C 0.77372(15) 0.46714(12) 0.31703(11) 0.0271(4) Uani 1 1 d .
C45 C 0.72768(16) 0.43250(13) 0.25537(12) 0.0325(5) Uani 1 1 d .
H45 H 0.6977 0.4619 0.2178 0.043 Uiso 1 1 calc R
C46 C 0.72601(18) 0.35498(15) 0.24936(14) 0.0409(6) Uani 1 1 d .
H46 H 0.6947 0.3328 0.2079 0.054 Uiso 1 1 calc R
C47 C 0.7706(2) 0.31009(14) 0.30466(16) 0.0450(7) Uani 1 1 d .
H47 H 0.7691 0.2580 0.3005 0.060 Uiso 1 1 calc R
C48 C 0.81692(19) 0.34344(14) 0.36576(15) 0.0424(6) Uani 1 1 d .
H48 H 0.8474 0.3137 0.4029 0.056 Uiso 1 1 calc R
C49 C 0.81859(16) 0.42126(13) 0.37237(13) 0.0335(5) Uani 1 1 d .
H49 H 0.8499 0.4430 0.4140 0.045 Uiso 1 1 calc R
C50 C 0.70693(15) 0.54631(12) 0.42210(11) 0.0265(4) Uani 1 1 d .
C51 C 0.61925(17) 0.51089(14) 0.40372(14) 0.0361(5) Uani 1 1 d .
H51 H 0.5826 0.5103 0.3584 0.048 Uiso 1 1 calc R
C52 C 0.5855(2) 0.47649(15) 0.45177(16) 0.0479(7) Uani 1 1 d .
H52 H 0.5266 0.4534 0.4384 0.064 Uiso 1 1 calc R
C53 C 0.6392(2) 0.47642(16) 0.51924(16) 0.0517(8) Uani 1 1 d .
H53 H 0.6166 0.4533 0.5514 0.069 Uiso 1 1 calc R
C54 C 0.7260(2) 0.51065(15) 0.53857(14) 0.0448(6) Uani 1 1 d .
H54 H 0.7622 0.5106 0.5840 0.060 Uiso 1 1 calc R
C55 C 0.76011(18) 0.54535(13) 0.49100(12) 0.0351(5) Uani 1 1 d .
H55 H 0.8191 0.5683 0.5050 0.047 Uiso 1 1 calc R
C56 C 0.7933(2) 1.07850(19) 0.30278(18) 0.0627(9) Uani 1 1 d .
C57 C 0.8548(3) 1.1126(2) 0.3574(2) 0.0718(10) Uani 1 1 d .
H57 H 0.9033 1.1422 0.3517 0.095 Uiso 1 1 calc R
C58 C 0.8460(3) 1.1038(3) 0.4209(2) 0.0868(13) Uani 1 1 d .
H58 H 0.8882 1.1283 0.4575 0.115 Uiso 1 1 calc R
C59 C 0.7757(3) 1.0592(2) 0.4320(2) 0.0773(11) Uani 1 1 d .
H59 H 0.7702 1.0538 0.4752 0.103 Uiso 1 1 calc R
C60 C 0.7150(3) 1.0236(2) 0.3779(2) 0.0833(12) Uani 1 1 d .
H60 H 0.6683 0.9923 0.3840 0.111 Uiso 1 1 calc R
C61 C 0.7229(3) 1.0339(2) 0.3134(2) 0.0743(11) Uani 1 1 d .
H61 H 0.6800 1.0103 0.2766 0.099 Uiso 1 1 calc R
C62 C 0.8034(3) 1.0900(2) 0.2337(2) 0.0811(12) Uani 1 1 d .
H62A H 0.8006 1.1428 0.2236 0.122 Uiso 1 1 calc R
H62B H 0.7531 1.0645 0.2005 0.122 Uiso 1 1 calc R
H62C H 0.8629 1.0701 0.2329 0.122 Uiso 1 1 calc R
C63 C 0.4830(5) 0.9653(4) 0.4869(3) 0.0592(16) Uani 0.50 1 d P
C64 C 0.5746(3) 0.9751(2) 0.5273(2) 0.0770(11) Uani 1 1 d .
C65 C 0.6057(5) 1.0417(5) 0.5564(4) 0.077(2) Uani 0.50 1 d P
C66 C 0.5464(4) 1.1059(2) 0.5443(2) 0.0857(12) Uani 1 1 d .
C67 C 0.4536(6) 1.0954(4) 0.5048(5) 0.082(2) Uani 0.50 1 d P
H64 H 0.6176 0.9329 0.5348 0.100 Uiso 0.50 1 d P
H65 H 0.6698 1.0463 0.5861 0.100 Uiso 0.50 1 d P
H66 H 0.5695 1.1548 0.5631 0.100 Uiso 0.50 1 d P
H66B H 0.5373 1.1082 0.5879 0.100 Uiso 0.50 1 d P
H66A H 0.6120 1.1141 0.5879 0.100 Uiso 0.50 1 d P
H66C H 0.5112 1.1458 0.5171 0.100 Uiso 0.50 1 d P
H67 H 0.4082 1.1358 0.4977 0.100 Uiso 0.50 1 d P
H64' H 0.3824 1.0671 0.4652 0.100 Uiso 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'
N N 0.0061 0.0033 '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
N2 Ru1 C28 172.48(8) . .
N2 Ru1 C31 94.93(8) . .
C28 Ru1 C31 78.10(9) . .
N2 Ru1 N1 77.03(7) . .
C28 Ru1 N1 100.90(8) . .
C31 Ru1 N1 97.68(8) . .
N2 Ru1 N3 76.96(7) . .
C28 Ru1 N3 105.85(8) . .
C31 Ru1 N3 91.88(7) . .
N1 Ru1 N3 152.93(7) . .
C1 N1 C8 118.14(18) . .
C1 N1 Ru1 116.65(14) . .
C8 N1 Ru1 124.87(13) . .
C6 N2 C2 121.19(19) . .
C6 N2 Ru1 118.77(15) . .
C2 N2 Ru1 119.45(14) . .
C7 N3 C19 117.22(18) . .
C7 N3 Ru1 115.17(15) . .
C19 N3 Ru1 126.55(14) . .
N1 C1 C2 115.12(19) . .
N1 C1 C17 123.7(2) . .
C2 C1 C17 121.13(19) . .
N2 C2 C3 120.0(2) . .
N2 C2 C1 111.53(18) . .
C3 C2 C1 128.5(2) . .
C4 C3 C2 119.0(2) . .
C5 C4 C3 120.4(2) . .
C4 C5 C6 119.3(2) . .
N2 C6 C5 120.0(2) . .
N2 C6 C7 111.49(19) . .
C5 C6 C7 128.4(2) . .
N3 C7 C6 115.75(19) . .
N3 C7 C18 123.9(2) . .
C6 C7 C18 120.2(2) . .
C13 C8 C9 121.5(2) . .
C13 C8 N1 118.2(2) . .
C9 C8 N1 120.2(2) . .
C10 C9 C8 117.8(2) . .
C10 C9 C14 120.8(2) . .
C8 C9 C14 121.4(2) . .
C11 C10 C9 122.1(3) . .
C10 C11 C12 118.9(2) . .
C10 C11 C15 121.4(3) . .
C12 C11 C15 119.7(3) . .
C11 C12 C13 121.6(3) . .
C8 C13 C12 118.1(2) . .
C8 C13 C16 121.3(2) . .
C12 C13 C16 120.6(2) . .
C20 C19 C24 121.2(2) . .
C20 C19 N3 121.3(2) . .
C24 C19 N3 117.5(2) . .
C21 C20 C19 117.8(2) . .
C21 C20 C25 120.4(2) . .
C19 C20 C25 121.8(2) . .
C22 C21 C20 122.5(2) . .
C23 C22 C21 117.9(2) . .
C23 C22 C26 121.8(2) . .
C21 C22 C26 120.2(2) . .
C22 C23 C24 122.2(2) . .
C23 C24 C19 118.1(2) . .
C23 C24 C27 120.1(2) . .
C19 C24 C27 121.7(2) . .
C29 C28 C32 126.87(19) . .
C29 C28 Ru1 118.17(15) . .
C32 C28 Ru1 114.40(16) . .
C28 C29 C30 112.51(18) . .
C28 C29 C38 123.86(19) . .
C30 C29 C38 123.62(19) . .
C31 C30 C29 114.78(19) . .
C31 C30 C44 122.26(19) . .
C29 C30 C44 122.83(18) . .
C30 C31 C50 125.0(2) . .
C30 C31 Ru1 116.41(15) . .
C50 C31 Ru1 118.47(14) . .
C33 C32 C37 117.7(2) . .
C33 C32 C28 119.1(2) . .
C37 C32 C28 122.8(2) . .
C34 C33 C32 120.9(3) . .
C35 C34 C33 120.2(3) . .
C34 C35 C36 119.8(2) . .
C35 C36 C37 120.5(3) . .
C36 C37 C32 121.0(3) . .
C43 C38 C39 117.4(2) . .
C43 C38 C29 122.91(19) . .
C39 C38 C29 119.67(19) . .
C40 C39 C38 121.4(2) . .
C41 C40 C39 120.4(2) . .
C40 C41 C42 119.3(2) . .
C43 C42 C41 120.2(2) . .
C42 C43 C38 121.2(2) . .
C45 C44 C49 118.0(2) . .
C45 C44 C30 120.4(2) . .
C49 C44 C30 121.5(2) . .
C46 C45 C44 120.9(2) . .
C45 C46 C47 120.6(2) . .
C48 C47 C46 119.3(2) . .
C47 C48 C49 120.6(3) . .
C48 C49 C44 120.7(2) . .
C51 C50 C55 117.3(2) . .
C51 C50 C31 121.5(2) . .
C55 C50 C31 121.1(2) . .
C52 C51 C50 121.3(3) . .
C53 C52 C51 120.2(3) . .
C54 C53 C52 119.6(2) . .
C53 C54 C55 120.6(3) . .
C54 C55 C50 121.0(2) . .
C57 C56 C61 118.1(4) . .
C57 C56 C62 119.6(4) . .
C61 C56 C62 122.3(3) . .
C56 C57 C58 120.6(4) . .
C57 C58 C59 121.7(4) . .
C60 C59 C58 118.1(4) . .
C59 C60 C61 120.0(4) . .
C56 C61 C60 121.4(4) . .
C64 C63 C65 60.0(5) 3_676 3_676
C64 C63 C64 118.8(5) 3_676 .
C65 C63 C64 176.0(7) 3_676 .
C64 C63 C63 60.7(5) 3_676 3_676
C65 C63 C63 120.5(9) 3_676 3_676
C64 C63 C63 58.1(5) . 3_676
C64 C63 C67 173.6(7) 3_676 3_676
C65 C63 C67 119.3(7) 3_676 3_676
C64 C63 C67 61.4(5) . 3_676
C63 C63 C67 119.1(9) 3_676 3_676
C64 C63 C66 121.1(6) 3_676 3_676
C65 C63 C66 61.2(5) 3_676 3_676
C64 C63 C66 119.8(6) . 3_676
C63 C63 C66 174.5(9) 3_676 3_676
C67 C63 C66 58.4(5) 3_676 3_676
C63 C64 C65 60.6(5) 3_676 .
C63 C64 C63 61.2(5) 3_676 .
C65 C64 C63 121.7(5) . .
C63 C64 C67 121.3(5) 3_676 3_676
C65 C64 C67 176.7(6) . 3_676
C63 C64 C67 60.6(4) . 3_676
C64 C65 C63 59.4(4) . 3_676
C64 C65 C66 121.4(6) . .
C63 C65 C66 62.0(5) 3_676 .
C67 C66 C65 116.7(5) . .
C67 C66 C63 60.1(5) . 3_676
C65 C66 C63 56.8(4) . 3_676
C66 C67 C63 61.5(5) . 3_676
C66 C67 C64 119.5(6) . 3_676
C63 C67 C64 58.0(4) 3_676 3_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 1.9824(18) .
Ru1 C28 2.028(2) .
Ru1 C31 2.040(2) .
Ru1 N1 2.0587(18) .
Ru1 N3 2.0794(18) .
N1 C1 1.324(3) .
N1 C8 1.444(3) .
N2 C6 1.363(3) .
N2 C2 1.369(3) .
N3 C7 1.318(3) .
N3 C19 1.451(3) .
C1 C2 1.450(3) .
C1 C17 1.496(3) .
C2 C3 1.393(3) .
C3 C4 1.391(3) .
C4 C5 1.386(4) .
C5 C6 1.392(3) .
C6 C7 1.454(3) .
C7 C18 1.500(3) .
C8 C13 1.394(3) .
C8 C9 1.399(3) .
C9 C10 1.398(3) .
C9 C14 1.500(4) .
C10 C11 1.374(4) .
C11 C12 1.383(4) .
C11 C15 1.515(4) .
C12 C13 1.400(3) .
C13 C16 1.508(4) .
C19 C20 1.396(3) .
C19 C24 1.402(3) .
C20 C21 1.395(3) .
C20 C25 1.496(4) .
C21 C22 1.385(4) .
C22 C23 1.383(4) .
C22 C26 1.508(3) .
C23 C24 1.394(3) .
C24 C27 1.506(3) .
C28 C29 1.368(3) .
C28 C32 1.470(3) .
C29 C30 1.465(3) .
C29 C38 1.487(3) .
C30 C31 1.369(3) .
C30 C44 1.489(3) .
C31 C50 1.480(3) .
C32 C33 1.402(3) .
C32 C37 1.403(3) .
C33 C34 1.397(4) .
C34 C35 1.379(4) .
C35 C36 1.383(4) .
C36 C37 1.386(4) .
C38 C43 1.394(3) .
C38 C39 1.400(3) .
C39 C40 1.382(3) .
C40 C41 1.379(4) .
C41 C42 1.390(4) .
C42 C43 1.389(3) .
C44 C45 1.394(3) .
C44 C49 1.399(3) .
C45 C46 1.384(3) .
C46 C47 1.387(4) .
C47 C48 1.376(4) .
C48 C49 1.390(3) .
C50 C51 1.392(3) .
C50 C55 1.404(3) .
C51 C52 1.390(3) .
C52 C53 1.381(4) .
C53 C54 1.371(4) .
C54 C55 1.388(3) .
C56 C57 1.360(5) .
C56 C61 1.386(5) .
C56 C62 1.501(5) .
C57 C58 1.374(6) .
C58 C59 1.388(6) .
C59 C60 1.360(5) .
C60 C61 1.393(6) .
C63 C64 1.337(8) 3_676
C63 C65 1.354(10) 3_676
C63 C64 1.373(8) .
C63 C63 1.380(13) 3_676
C63 C67 1.410(10) 3_676
C63 C66 1.428(7) 3_676
C64 C63 1.337(8) 3_676
C64 C65 1.346(9) .
C64 C67 1.421(9) 3_676
C65 C63 1.354(10) 3_676
C65 C66 1.417(10) .
C66 C67 1.385(9) .
C66 C63 1.428(7) 3_676
C67 C63 1.410(10) 3_676
C67 C64 1.421(9) 3_676
