#------------------------------------------------------------------------------
#$Date: 2021-10-24 20:53:08 +0300 (Sun, 24 Oct 2021) $
#$Revision: 270074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/58/4085888.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_4085888
loop_
_publ_author_name
'Menéndez-Rodríguez, Lucía'
'Tomás-Mendivil, Eder'
'Francos, Javier'
'Crochet, Pascale'
'Cadierno, Victorio'
'Antiñolo, Antonio'
'Fernández-Galán, Rafael'
'Carrillo-Hermosilla, Fernando'
_publ_section_title
;
 Reactivity of the Dimer [{RuCl(μ-Cl)(η3:η3-C10H16)}2] (C10H16=
 2,7-Dimethylocta-2,6-diene-1,8-diyl) toward Guanidines: Access to
 Ruthenium(IV) and Ruthenium(II) Guanidinate Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2796
_journal_paper_doi               10.1021/acs.organomet.5b00070
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C44 H55 Cl N6 Ru, 0.5(C6 H14)'
_chemical_formula_sum            'C47 H62 Cl N6 Ru'
_chemical_formula_weight         847.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.209(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.2601(14)
_cell_length_b                   8.9068(2)
_cell_length_c                   26.5375(6)
_cell_measurement_reflns_used    21250
_cell_measurement_temperature    123.3
_cell_measurement_theta_max      29.5302
_cell_measurement_theta_min      2.9051
_cell_volume                     9182.7(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
'Ortep-3 for Windows (Farrugia, 1997),PLATON (Spek, 2007)'
;
_computing_publication_material
;
'WinGX publication routines (Farrugia, 1999)'
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004(Burla, 2005)'
_diffrn_ambient_temperature      123.3
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            62677
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        27.040
_diffrn_reflns_theta_max         29.596
_diffrn_reflns_theta_min         2.911
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       prism
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.118
_refine_diff_density_min         -1.596
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         11980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0517P)²+62.1645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9372
_reflns_number_total             11980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00070_si_002.cif
_cod_data_source_block           9f
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_structure_solution' tag replaced with
'_computing_structure_solution' tag.

Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 

 Adding full bibliography for 4085883--4085888.cif.

2021-10-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C94 H124 Cl2 N12 Ru2'
_cod_original_formula_weight         1695.08
_cod_original_formula_moiety         '2(C44 H55 Cl N6 Ru), C6 H14'
_cod_original_formula_units_Z            4
_cod_database_code               4085888
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.37204(10) -0.1742(5) 0.61018(15) 0.0212(8) Uani 1 1 d . .
C2 C 0.35333(11) -0.2859(5) 0.68310(16) 0.0237(9) Uani 1 1 d . .
H2 H 0.3547 -0.3807 0.6650 0.028 Uiso 1 1 calc R U
C3 C 0.31857(16) -0.2760(8) 0.6937(3) 0.066(2) Uani 1 1 d . .
H3A H 0.3158 -0.3577 0.7158 0.099 Uiso 1 1 calc R U
H3B H 0.3167 -0.1825 0.7108 0.099 Uiso 1 1 calc R U
H3C H 0.3010 -0.2813 0.6614 0.099 Uiso 1 1 calc R U
C4 C 0.38194(15) -0.2829(7) 0.7328(2) 0.0472(15) Uani 1 1 d . .
H4A H 0.3790 -0.3641 0.7549 0.071 Uiso 1 1 calc R U
H4B H 0.4037 -0.2934 0.7246 0.071 Uiso 1 1 calc R U
H4C H 0.3814 -0.1892 0.7504 0.071 Uiso 1 1 calc R U
C5 C 0.41154(12) -0.3232(5) 0.57400(18) 0.0273(9) Uani 1 1 d . .
H5 H 0.4168 -0.2295 0.5584 0.033 Uiso 1 1 calc R U
C6 C 0.44034(13) -0.3565(7) 0.6223(2) 0.0473(14) Uani 1 1 d . .
H6A H 0.4616 -0.3681 0.6126 0.071 Uiso 1 1 calc R U
H6B H 0.4424 -0.2750 0.6466 0.071 Uiso 1 1 calc R U
H6C H 0.4353 -0.4475 0.6382 0.071 Uiso 1 1 calc R U
C7 C 0.40678(17) -0.4471(7) 0.5337(3) 0.0546(16) Uani 1 1 d . .
H7A H 0.4278 -0.4613 0.5237 0.082 Uiso 1 1 calc R U
H7B H 0.4007 -0.5386 0.5482 0.082 Uiso 1 1 calc R U
H7C H 0.3887 -0.4198 0.5035 0.082 Uiso 1 1 calc R U
C8 C 0.38011(10) 0.0042(4) 0.54492(15) 0.0186(8) Uani 1 1 d . .
C9 C 0.39692(11) 0.1337(5) 0.53753(16) 0.0241(9) Uani 1 1 d . .
H9 H 0.4073 0.1923 0.5664 0.029 Uiso 1 1 calc R U
C10 C 0.39894(11) 0.1794(5) 0.48845(16) 0.0239(9) Uani 1 1 d . .
H10 H 0.4107 0.2671 0.4851 0.029 Uiso 1 1 calc R U
C11 C 0.38353(11) 0.0959(5) 0.44393(15) 0.0224(8) Uani 1 1 d . .
C12 C 0.36550(11) -0.0311(5) 0.45128(16) 0.0244(9) Uani 1 1 d . .
H12 H 0.3543 -0.0873 0.4222 0.029 Uiso 1 1 calc R U
C13 C 0.36340(11) -0.0781(5) 0.50026(15) 0.0225(8) Uani 1 1 d . .
H13 H 0.3510 -0.1639 0.5035 0.027 Uiso 1 1 calc R U
C14 C 0.38522(12) 0.1430(5) 0.38914(16) 0.0278(9) Uani 1 1 d . .
C15 C 0.40826(14) 0.2786(6) 0.39003(19) 0.0382(12) Uani 1 1 d . .
H15A H 0.3997 0.3618 0.4059 0.057 Uiso 1 1 calc R U
H15B H 0.4313 0.2552 0.4098 0.057 Uiso 1 1 calc R U
H15C H 0.4083 0.3045 0.3550 0.057 Uiso 1 1 calc R U
C16 C 0.39924(15) 0.0118(6) 0.3637(2) 0.0414(12) Uani 1 1 d . .
H16A H 0.3849 -0.0747 0.3629 0.062 Uiso 1 1 calc R U
H16B H 0.3994 0.0385 0.3287 0.062 Uiso 1 1 calc R U
H16C H 0.4223 -0.0108 0.3835 0.062 Uiso 1 1 calc R U
C17 C 0.34864(13) 0.1807(6) 0.35649(18) 0.0381(12) Uani 1 1 d . .
H17A H 0.3339 0.0954 0.3558 0.057 Uiso 1 1 calc R U
H17B H 0.3399 0.2646 0.3718 0.057 Uiso 1 1 calc R U
H17C H 0.3492 0.2055 0.3215 0.057 Uiso 1 1 calc R U
C18 C 0.40508(10) 0.0731(4) 0.70789(14) 0.0177(7) Uani 1 1 d . .
C19 C 0.46087(11) 0.1274(6) 0.77754(17) 0.0308(10) Uani 1 1 d . .
C20 C 0.46874(13) 0.2782(7) 0.7864(2) 0.0428(13) Uani 1 1 d . .
C21 C 0.49902(16) 0.3131(8) 0.8237(3) 0.067(2) Uani 1 1 d . .
H21 H 0.5049 0.4131 0.8313 0.080 Uiso 1 1 calc R U
C22 C 0.52049(17) 0.2010(10) 0.8497(3) 0.075(2) Uani 1 1 d . .
H22 H 0.5410 0.2262 0.8739 0.090 Uiso 1 1 calc R U
C23 C 0.51194(14) 0.0538(8) 0.8401(2) 0.0540(17) Uani 1 1 d . .
H23 H 0.5266 -0.0201 0.8583 0.065 Uiso 1 1 calc R U
C24 C 0.48167(12) 0.0119(7) 0.80380(18) 0.0353(11) Uani 1 1 d . .
C25 C 0.44577(15) 0.4016(6) 0.7584(3) 0.0545(16) Uani 1 1 d . .
H25A H 0.4559 0.4972 0.7702 0.082 Uiso 1 1 calc R U
H25B H 0.4431 0.3924 0.7215 0.082 Uiso 1 1 calc R U
H25C H 0.4236 0.3941 0.7655 0.082 Uiso 1 1 calc R U
C26 C 0.47162(13) -0.1480(7) 0.7930(2) 0.0437(13) Uani 1 1 d . .
H26A H 0.4889 -0.2116 0.8146 0.066 Uiso 1 1 calc R U
H26B H 0.4499 -0.1657 0.8007 0.066 Uiso 1 1 calc R U
H26C H 0.4696 -0.1698 0.7569 0.066 Uiso 1 1 calc R U
C27 C 0.33792(11) 0.1124(5) 0.70914(15) 0.0218(8) Uani 1 1 d . .
C28 C 0.31316(12) 0.1902(5) 0.78328(17) 0.0296(10) Uani 1 1 d . .
C29 C 0.33295(15) 0.3047(5) 0.8129(2) 0.0392(12) Uani 1 1 d . .
C30 C 0.32279(19) 0.3590(6) 0.8554(2) 0.0505(16) Uani 1 1 d . .
H30 H 0.3355 0.4350 0.8756 0.061 Uiso 1 1 calc R U
C31 C 0.29425(18) 0.3030(7) 0.8683(2) 0.0530(17) Uani 1 1 d . .
H31 H 0.2878 0.3417 0.8969 0.064 Uiso 1 1 calc R U
C32 C 0.27526(15) 0.1898(7) 0.8390(2) 0.0457(14) Uani 1 1 d . .
H32 H 0.2562 0.1518 0.8483 0.055 Uiso 1 1 calc R U
C33 C 0.28407(13) 0.1312(6) 0.79560(19) 0.0363(11) Uani 1 1 d . .
C34 C 0.36440(17) 0.3602(7) 0.7985(2) 0.0525(16) Uani 1 1 d . .
H34A H 0.3668 0.3081 0.7680 0.079 Uiso 1 1 calc R U
H34B H 0.3622 0.4660 0.7915 0.079 Uiso 1 1 calc R U
H34C H 0.3844 0.3421 0.8269 0.079 Uiso 1 1 calc R U
C35 C 0.26358(14) 0.0080(8) 0.7633(2) 0.0519(15) Uani 1 1 d . .
H35A H 0.2736 -0.0172 0.7353 0.078 Uiso 1 1 calc R U
H35B H 0.2637 -0.0789 0.7848 0.078 Uiso 1 1 calc R U
H35C H 0.2403 0.0410 0.7491 0.078 Uiso 1 1 calc R U
C36 C 0.31359(10) 0.0764(5) 0.60459(15) 0.0185(7) Uani 1 1 d . .
C37 C 0.25251(10) 0.0916(5) 0.54645(15) 0.0209(8) Uani 1 1 d . .
C38 C 0.23035(11) 0.1859(5) 0.56436(16) 0.0265(9) Uani 1 1 d . .
C39 C 0.19694(12) 0.1995(5) 0.53294(19) 0.0312(10) Uani 1 1 d . .
H39 H 0.1814 0.2615 0.5434 0.037 Uiso 1 1 calc R U
C40 C 0.18653(12) 0.1223(6) 0.48651(19) 0.0362(11) Uani 1 1 d . .
H40 H 0.1640 0.1324 0.4661 0.043 Uiso 1 1 calc R U
C41 C 0.20897(12) 0.0304(6) 0.46991(18) 0.0332(11) Uani 1 1 d . .
H41 H 0.2015 -0.0205 0.4384 0.040 Uiso 1 1 calc R U
C42 C 0.24267(11) 0.0125(5) 0.49956(17) 0.0266(9) Uani 1 1 d . .
C43 C 0.24258(14) 0.2690(6) 0.61484(19) 0.0409(12) Uani 1 1 d . .
H43A H 0.2663 0.2446 0.6306 0.061 Uiso 1 1 calc R U
H43B H 0.2404 0.3751 0.6084 0.061 Uiso 1 1 calc R U
H43C H 0.2289 0.2407 0.6380 0.061 Uiso 1 1 calc R U
C44 C 0.26832(12) -0.0835(6) 0.4821(2) 0.0350(11) Uani 1 1 d . .
H44A H 0.2900 -0.0808 0.5081 0.053 Uiso 1 1 calc R U
H44B H 0.2601 -0.1851 0.4775 0.053 Uiso 1 1 calc R U
H44C H 0.2712 -0.0459 0.4497 0.053 Uiso 1 1 calc R U
C45 C 0.4706(8) 0.339(4) 0.9470(11) 0.35(2) Uani 1 1 d . .
H45A H 0.4633 0.4234 0.9637 0.531 Uiso 1 1 calc R U
H45B H 0.4898 0.3670 0.9341 0.531 Uiso 1 1 calc R U
H45C H 0.4520 0.3060 0.9184 0.531 Uiso 1 1 calc R U
C46 C 0.4812(7) 0.210(3) 0.9866(11) 0.259(14) Uani 1 1 d . .
H46A H 0.4985 0.2543 1.0153 0.311 Uiso 1 1 calc R U
H46B H 0.4612 0.1941 0.9999 0.311 Uiso 1 1 calc R U
C47 C 0.4941(4) 0.059(3) 0.9818(5) 0.199(11) Uani 1 1 d . .
H47A H 0.4759 0.0128 0.9548 0.239 Uiso 1 1 calc R U
H47B H 0.5130 0.0749 0.9660 0.239 Uiso 1 1 calc R U
N1 N 0.35791(9) -0.1632(3) 0.64976(13) 0.0194(7) Uani 1 1 d . .
N2 N 0.37876(9) -0.3051(4) 0.58810(14) 0.0233(8) Uani 1 1 d . .
N3 N 0.37965(9) -0.0362(4) 0.59612(13) 0.0205(7) Uani 1 1 d . .
N4 N 0.43065(9) 0.0882(4) 0.73989(13) 0.0238(8) Uani 1 1 d . .
N5 N 0.32338(10) 0.1338(5) 0.74103(15) 0.0304(8) Uani 1 1 d . .
N6 N 0.28639(8) 0.0778(4) 0.57692(13) 0.0218(7) Uani 1 1 d . .
Cl1 Cl 0.36941(3) 0.33539(11) 0.64254(4) 0.0275(2) Uani 1 1 d . .
Ru1 Ru 0.35947(2) 0.06975(4) 0.65544(2) 0.01787(10) Uani 1 1 d . .
H2N H 0.3724(13) -0.389(6) 0.5980(19) 0.029(14) Uiso 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'
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
N1 C1 N3 109.2(3) .
N1 C1 N2 125.4(4) .
N3 C1 N2 125.3(4) .
N1 C1 Ru1 52.7(2) .
N3 C1 Ru1 56.5(2) .
N2 C1 Ru1 177.9(3) .
N1 C2 C3 110.1(4) .
N1 C2 C4 109.3(4) .
C3 C2 C4 111.8(5) .
N1 C2 H2 108.5 .
C3 C2 H2 108.5 .
C4 C2 H2 108.5 .
C2 C3 H3A 109.5 .
C2 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C2 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C2 C4 H4A 109.5 .
C2 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C2 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
N2 C5 C7 107.7(4) .
N2 C5 C6 110.2(4) .
C7 C5 C6 112.5(5) .
N2 C5 H5 108.8 .
C7 C5 H5 108.8 .
C6 C5 H5 108.8 .
C5 C6 H6A 109.5 .
C5 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C5 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C5 C7 H7A 109.5 .
C5 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C5 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C9 C8 C13 117.5(4) .
C9 C8 N3 118.8(3) .
C13 C8 N3 123.7(4) .
C8 C9 C10 122.1(4) .
C8 C9 H9 118.9 .
C10 C9 H9 118.9 .
C9 C10 C11 121.0(4) .
C9 C10 H10 119.5 .
C11 C10 H10 119.5 .
C12 C11 C10 116.7(4) .
C12 C11 C14 120.9(4) .
C10 C11 C14 122.5(4) .
C11 C12 C13 122.7(4) .
C11 C12 H12 118.6 .
C13 C12 H12 118.6 .
C12 C13 C8 119.9(4) .
C12 C13 H13 120.0 .
C8 C13 H13 120.0 .
C15 C14 C16 108.7(4) .
C15 C14 C11 112.5(4) .
C16 C14 C11 108.8(4) .
C15 C14 C17 109.0(4) .
C16 C14 C17 109.1(4) .
C11 C14 C17 108.7(4) .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C14 C16 H16A 109.5 .
C14 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C14 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C14 C17 H17A 109.5 .
C14 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C14 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
N4 C18 Ru1 173.4(4) .
C20 C19 C24 123.4(4) .
C20 C19 N4 118.6(4) .
C24 C19 N4 118.0(4) .
C19 C20 C21 117.1(5) .
C19 C20 C25 122.8(4) .
C21 C20 C25 120.1(6) .
C22 C21 C20 120.8(6) .
C22 C21 H21 119.6 .
C20 C21 H21 119.6 .
C23 C22 C21 120.6(5) .
C23 C22 H22 119.7 .
C21 C22 H22 119.7 .
C22 C23 C24 121.3(6) .
C22 C23 H23 119.3 .
C24 C23 H23 119.3 .
C19 C24 C23 116.8(5) .
C19 C24 C26 120.9(4) .
C23 C24 C26 122.3(5) .
C20 C25 H25A 109.5 .
C20 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C20 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C24 C26 H26A 109.5 .
C24 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C24 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
N5 C27 Ru1 176.7(4) .
N5 C28 C33 119.8(5) .
N5 C28 C29 118.2(5) .
C33 C28 C29 122.0(5) .
C30 C29 C28 117.7(5) .
C30 C29 C34 122.8(5) .
C28 C29 C34 119.4(5) .
C31 C30 C29 121.4(6) .
C31 C30 H30 119.3 .
C29 C30 H30 119.3 .
C32 C31 C30 120.0(5) .
C32 C31 H31 120.0 .
C30 C31 H31 120.0 .
C31 C32 C33 121.2(6) .
C31 C32 H32 119.4 .
C33 C32 H32 119.4 .
C32 C33 C28 117.6(5) .
C32 C33 C35 121.7(5) .
C28 C33 C35 120.7(5) .
C29 C34 H34A 109.5 .
C29 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C29 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C33 C35 H35A 109.5 .
C33 C35 H35B 109.5 .
H35A C35 H35B 109.5 .
C33 C35 H35C 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
N6 C36 Ru1 176.9(4) .
C42 C37 C38 123.4(4) .
C42 C37 N6 118.5(4) .
C38 C37 N6 118.0(4) .
C39 C38 C37 116.9(4) .
C39 C38 C43 122.2(4) .
C37 C38 C43 120.9(4) .
C40 C39 C38 120.9(4) .
C40 C39 H39 119.6 .
C38 C39 H39 119.6 .
C41 C40 C39 120.9(4) .
C41 C40 H40 119.6 .
C39 C40 H40 119.6 .
C40 C41 C42 120.9(4) .
C40 C41 H41 119.5 .
C42 C41 H41 119.5 .
C41 C42 C37 117.0(4) .
C41 C42 C44 122.6(4) .
C37 C42 C44 120.3(4) .
C38 C43 H43A 109.5 .
C38 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C38 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C42 C44 H44A 109.5 .
C42 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C42 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C46 C45 H45A 109.5 .
C46 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C46 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C47 C46 C45 132(2) .
C47 C46 H46A 104.3 .
C45 C46 H46A 104.3 .
C47 C46 H46B 104.3 .
C45 C46 H46B 104.3 .
H46A C46 H46B 105.6 .
C47 C47 C46 133(2) 5_657
C47 C47 H47A 103.9 5_657
C46 C47 H47A 103.9 .
C47 C47 H47B 103.9 5_657
C46 C47 H47B 103.9 .
H47A C47 H47B 105.4 .
C1 N1 C2 125.4(3) .
C1 N1 Ru1 96.9(2) .
C2 N1 Ru1 135.6(3) .
C1 N2 C5 119.7(4) .
C1 N2 H2N 120(3) .
C5 N2 H2N 110(3) .
C1 N3 C8 124.3(3) .
C1 N3 Ru1 92.3(3) .
C8 N3 Ru1 133.7(3) .
C18 N4 C19 172.3(5) .
C27 N5 C28 163.8(5) .
C36 N6 C37 174.0(4) .
C27 Ru1 C36 88.70(16) .
C27 Ru1 C18 89.53(16) .
C36 Ru1 C18 177.14(16) .
C27 Ru1 N1 104.11(16) .
C36 Ru1 N1 88.59(15) .
C18 Ru1 N1 94.02(15) .
C27 Ru1 N3 165.46(16) .
C36 Ru1 N3 88.76(14) .
C18 Ru1 N3 93.51(14) .
N1 Ru1 N3 61.51(13) .
C27 Ru1 Cl1 92.05(13) .
C36 Ru1 Cl1 91.92(12) .
C18 Ru1 Cl1 85.90(12) .
N1 Ru1 Cl1 163.84(11) .
N3 Ru1 Cl1 102.34(9) .
C27 Ru1 C1 134.45(16) .
C36 Ru1 C1 88.27(14) .
C18 Ru1 C1 94.57(14) .
N1 Ru1 C1 30.39(13) .
N3 Ru1 C1 31.12(13) .
Cl1 Ru1 C1 133.46(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.323(5) .
C1 N3 1.343(5) .
C1 N2 1.363(5) .
C1 Ru1 2.596(4) .
C2 N1 1.448(5) .
C2 C3 1.501(7) .
C2 C4 1.506(6) .
C2 H2 0.9800 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 N2 1.472(6) .
C5 C7 1.514(7) .
C5 C6 1.514(7) .
C5 H5 0.9800 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.377(6) .
C8 C13 1.406(5) .
C8 N3 1.411(5) .
C9 C10 1.387(6) .
C9 H9 0.9300 .
C10 C11 1.396(6) .
C10 H10 0.9300 .
C11 C12 1.385(6) .
C11 C14 1.532(6) .
C12 C13 1.389(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.519(7) .
C14 C16 1.530(7) .
C14 C17 1.537(6) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
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 N4 1.158(5) .
C18 Ru1 1.993(4) .
C19 C20 1.387(8) .
C19 C24 1.392(7) .
C19 N4 1.401(5) .
C20 C21 1.389(7) .
C20 C25 1.502(8) .
C21 C22 1.380(10) .
C21 H21 0.9300 .
C22 C23 1.362(10) .
C22 H22 0.9300 .
C23 C24 1.392(7) .
C23 H23 0.9300 .
C24 C26 1.487(8) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 N5 1.164(6) .
C27 Ru1 1.891(4) .
C28 N5 1.386(6) .
C28 C33 1.398(7) .
C28 C29 1.402(7) .
C29 C30 1.384(7) .
C29 C34 1.499(8) .
C30 C31 1.377(9) .
C30 H30 0.9300 .
C31 C32 1.376(9) .
C31 H31 0.9300 .
C32 C33 1.393(7) .
C32 H32 0.9300 .
C33 C35 1.500(8) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 N6 1.147(5) .
C36 Ru1 1.982(4) .
C37 C42 1.394(6) .
C37 C38 1.396(6) .
C37 N6 1.397(5) .
C38 C39 1.390(6) .
C38 C43 1.496(6) .
C39 C40 1.377(7) .
C39 H39 0.9300 .
C40 C41 1.374(7) .
C40 H40 0.9300 .
C41 C42 1.388(6) .
C41 H41 0.9300 .
C42 C44 1.504(7) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 C46 1.54(3) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 C47 1.46(3) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C47 1.42(4) 5_657
C47 H47A 0.9700 .
C47 H47B 0.9700 .
N1 Ru1 2.080(3) .
N2 H2N 0.85(5) .
N3 Ru1 2.168(3) .
Cl1 Ru1 2.4388(11) .
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_4
C13 C8 C9 C10 -2.9(6) .
N3 C8 C9 C10 178.9(4) .
C8 C9 C10 C11 0.6(7) .
C9 C10 C11 C12 1.8(6) .
C9 C10 C11 C14 180.0(4) .
C10 C11 C12 C13 -2.0(6) .
C14 C11 C12 C13 179.8(4) .
C11 C12 C13 C8 -0.2(7) .
C9 C8 C13 C12 2.7(6) .
N3 C8 C13 C12 -179.3(4) .
C12 C11 C14 C15 -176.0(4) .
C10 C11 C14 C15 5.9(6) .
C12 C11 C14 C16 -55.6(6) .
C10 C11 C14 C16 126.4(5) .
C12 C11 C14 C17 63.2(5) .
C10 C11 C14 C17 -114.8(5) .
C24 C19 C20 C21 -0.1(9) .
N4 C19 C20 C21 -179.5(5) .
C24 C19 C20 C25 -179.1(6) .
N4 C19 C20 C25 1.6(8) .
C19 C20 C21 C22 1.3(11) .
C25 C20 C21 C22 -179.7(7) .
C20 C21 C22 C23 -1.6(13) .
C21 C22 C23 C24 0.7(12) .
C20 C19 C24 C23 -0.8(8) .
N4 C19 C24 C23 178.6(5) .
C20 C19 C24 C26 179.2(5) .
N4 C19 C24 C26 -1.4(7) .
C22 C23 C24 C19 0.5(9) .
C22 C23 C24 C26 -179.5(6) .
N5 C28 C29 C30 -179.2(4) .
C33 C28 C29 C30 -0.1(7) .
N5 C28 C29 C34 -0.8(7) .
C33 C28 C29 C34 178.4(5) .
C28 C29 C30 C31 0.0(8) .
C34 C29 C30 C31 -178.4(5) .
C29 C30 C31 C32 0.5(9) .
C30 C31 C32 C33 -0.9(8) .
C31 C32 C33 C28 0.8(7) .
C31 C32 C33 C35 -180.0(5) .
N5 C28 C33 C32 178.8(4) .
C29 C28 C33 C32 -0.3(7) .
N5 C28 C33 C35 -0.4(7) .
C29 C28 C33 C35 -179.6(5) .
C42 C37 C38 C39 -0.1(7) .
N6 C37 C38 C39 179.0(4) .
C42 C37 C38 C43 -179.4(5) .
N6 C37 C38 C43 -0.3(6) .
C37 C38 C39 C40 0.3(7) .
C43 C38 C39 C40 179.5(5) .
C38 C39 C40 C41 -0.3(8) .
C39 C40 C41 C42 0.2(8) .
C40 C41 C42 C37 -0.1(7) .
C40 C41 C42 C44 -178.2(5) .
C38 C37 C42 C41 0.0(7) .
N6 C37 C42 C41 -179.1(4) .
C38 C37 C42 C44 178.2(4) .
N6 C37 C42 C44 -0.9(6) .
C45 C46 C47 C47 176(3) 5_657
N3 C1 N1 C2 -165.3(4) .
N2 C1 N1 C2 12.9(6) .
Ru1 C1 N1 C2 -165.8(4) .
N3 C1 N1 Ru1 0.5(3) .
N2 C1 N1 Ru1 178.8(3) .
C3 C2 N1 C1 -138.2(5) .
C4 C2 N1 C1 98.6(5) .
C3 C2 N1 Ru1 62.1(6) .
C4 C2 N1 Ru1 -61.1(6) .
N1 C1 N2 C5 -137.7(4) .
N3 C1 N2 C5 40.2(6) .
C7 C5 N2 C1 -159.2(4) .
C6 C5 N2 C1 77.8(5) .
N1 C1 N3 C8 -150.2(4) .
N2 C1 N3 C8 31.5(6) .
Ru1 C1 N3 C8 -149.7(4) .
N1 C1 N3 Ru1 -0.5(3) .
N2 C1 N3 Ru1 -178.8(4) .
C9 C8 N3 C1 -162.6(4) .
C13 C8 N3 C1 19.4(6) .
C9 C8 N3 Ru1 61.5(5) .
C13 C8 N3 Ru1 -116.5(4) .
C33 C28 N5 C27 178.5(14) .
C29 C28 N5 C27 -2.4(17) .
