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#$Date: 2023-11-16 00:56:54 +0200 (Thu, 16 Nov 2023) $
#$Revision: 287624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132349.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_7132349
loop_
_publ_author_name
'Horsewill, Samuel J.'
'Cao, Chengyang'
'Dabney, Noah'
'Yang, Eric S.'
'Faulkner, Stephen'
'Scott, Daniel'
_publ_section_title
;
 Isolation of the elusive [Ru(bipy)3]+: a key intermediate in photoredox
 catalysis
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04375D
_journal_year                    2023
_chemical_formula_moiety         'C30 H24 N6 Ru, C24 H20 B, C2 H3 N'
_chemical_formula_sum            'C56 H47 B N7 Ru'
_chemical_formula_weight         929.88
_chemical_name_systematic        '[Ru(bipy)3][BPh4].MeCN'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-08-25 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                98.518(3)
_cell_angle_beta                 108.278(3)
_cell_angle_gamma                96.802(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3868(4)
_cell_length_b                   13.6724(4)
_cell_length_c                   14.1067(5)
_cell_measurement_reflns_used    7067
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4820
_cell_measurement_theta_min      3.4880
_cell_volume                     2208.65(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL-2019/2 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.006
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.56a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       block
_exptl_crystal_F_000             962
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0441
_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)+(0.0284P)²+1.2482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8075
_reflns_number_total             9825
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04375d2.cif
_cod_data_source_block           e23djs1
_cod_original_cell_volume        2208.65(13)
_cod_database_code               7132349
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.961
_oxdiff_exptl_absorpt_empirical_full_min 0.800
_oxdiff_exptl_absorpt_empirical_full_max 1.180
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.78551(2) 0.67828(2) 0.94493(2) 0.01612(7) Uani 1 1 d . . . . .
B1 B 0.2386(2) 0.8029(2) 0.5903(2) 0.0154(6) Uani 1 1 d . . . . .
N1 N 0.83527(18) 0.62599(15) 1.07893(16) 0.0192(5) Uani 1 1 d . . . . .
N2 N 0.62947(18) 0.64519(15) 0.96495(16) 0.0181(5) Uani 1 1 d . . . . .
N3 N 0.75502(18) 0.54313(15) 0.84699(16) 0.0172(5) Uani 1 1 d . . . . .
N4 N 0.71644(18) 0.71755(15) 0.80625(16) 0.0175(5) Uani 1 1 d . . . . .
N5 N 0.95069(18) 0.72184(16) 0.94872(16) 0.0187(5) Uani 1 1 d . . . . .
N6 N 0.82411(18) 0.82070(15) 1.03068(16) 0.0185(5) Uani 1 1 d . . . . .
N7 N 0.6094(4) 0.7303(3) 0.3569(3) 0.0781(12) Uani 1 1 d . . . . .
C1 C 0.9416(2) 0.6136(2) 1.1322(2) 0.0241(6) Uani 1 1 d . . . . .
H1 H 1.002115 0.628702 1.105870 0.029 Uiso 1 1 calc R U . . .
C2 C 0.9679(3) 0.5803(2) 1.2229(2) 0.0290(7) Uani 1 1 d . . . . .
H2 H 1.044854 0.573678 1.258619 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8794(3) 0.5565(2) 1.2610(2) 0.0303(7) Uani 1 1 d . . . . .
H3 H 0.894704 0.531857 1.322592 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7702(3) 0.5690(2) 1.2089(2) 0.0279(6) Uani 1 1 d . . . . .
H4 H 0.709185 0.553253 1.234443 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7478(2) 0.60513(19) 1.1175(2) 0.0210(6) Uani 1 1 d . . . . .
C6 C 0.6363(2) 0.6204(2) 1.0578(2) 0.0223(6) Uani 1 1 d . . . . .
C7 C 0.5383(3) 0.6129(2) 1.0875(2) 0.0318(7) Uani 1 1 d . . . . .
H7 H 0.543900 0.599868 1.153038 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4345(3) 0.6242(2) 1.0223(3) 0.0360(8) Uani 1 1 d . . . . .
H8 H 0.368195 0.620473 1.042737 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4270(2) 0.6412(2) 0.9262(2) 0.0322(7) Uani 1 1 d . . . . .
H9 H 0.354819 0.645255 0.878249 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5258(2) 0.6521(2) 0.9017(2) 0.0235(6) Uani 1 1 d . . . . .
H10 H 0.520439 0.665222 0.836301 0.028 Uiso 1 1 calc R U . . .
C11 C 0.7778(2) 0.4557(2) 0.8745(2) 0.0214(6) Uani 1 1 d . . . . .
H11 H 0.812438 0.455233 0.944712 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7532(2) 0.3670(2) 0.8054(2) 0.0255(6) Uani 1 1 d . . . . .
H12 H 0.768770 0.306381 0.827797 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7052(2) 0.3674(2) 0.7026(2) 0.0277(7) Uani 1 1 d . . . . .
H13 H 0.688239 0.307157 0.653334 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6826(2) 0.4564(2) 0.6729(2) 0.0243(6) Uani 1 1 d . . . . .
H14 H 0.650362 0.458199 0.602730 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7071(2) 0.54382(19) 0.7461(2) 0.0177(5) Uani 1 1 d . . . . .
C16 C 0.6850(2) 0.64190(19) 0.7230(2) 0.0183(5) Uani 1 1 d . . . . .
C17 C 0.6341(2) 0.6593(2) 0.6261(2) 0.0224(6) Uani 1 1 d . . . . .
H17 H 0.613740 0.605823 0.568910 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6130(2) 0.7535(2) 0.6120(2) 0.0268(6) Uani 1 1 d . . . . .
H18 H 0.578905 0.765904 0.545538 0.032 Uiso 1 1 calc R U . . .
C19 C 0.6424(2) 0.8296(2) 0.6964(2) 0.0261(6) Uani 1 1 d . . . . .
H19 H 0.626701 0.894908 0.689013 0.031 Uiso 1 1 calc R U . . .
C20 C 0.6947(2) 0.8097(2) 0.7914(2) 0.0234(6) Uani 1 1 d . . . . .
H20 H 0.716380 0.862911 0.848896 0.028 Uiso 1 1 calc R U . . .
C21 C 1.0108(2) 0.6679(2) 0.9022(2) 0.0253(6) Uani 1 1 d . . . . .
H21 H 0.972313 0.605129 0.858791 0.030 Uiso 1 1 calc R U . . .
C22 C 1.1244(3) 0.6988(2) 0.9143(2) 0.0324(7) Uani 1 1 d . . . . .
H22 H 1.163269 0.658081 0.880204 0.039 Uiso 1 1 calc R U . . .
C23 C 1.1814(3) 0.7896(2) 0.9766(2) 0.0354(8) Uani 1 1 d . . . . .
H23 H 1.260504 0.812180 0.986710 0.043 Uiso 1 1 calc R U . . .
C24 C 1.1224(2) 0.8473(2) 1.0240(2) 0.0312(7) Uani 1 1 d . . . . .
H24 H 1.160748 0.910325 1.066874 0.037 Uiso 1 1 calc R U . . .
C25 C 1.0059(2) 0.8137(2) 1.0093(2) 0.0208(6) Uani 1 1 d . . . . .
C26 C 0.9349(2) 0.8693(2) 1.0524(2) 0.0215(6) Uani 1 1 d . . . . .
C27 C 0.9710(3) 0.9667(2) 1.1122(2) 0.0296(7) Uani 1 1 d . . . . .
H27 H 1.048083 1.000326 1.128288 0.035 Uiso 1 1 calc R U . . .
C28 C 0.8943(3) 1.0135(2) 1.1474(2) 0.0331(7) Uani 1 1 d . . . . .
H28 H 0.918066 1.079751 1.186944 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7834(3) 0.9639(2) 1.1249(2) 0.0278(7) Uani 1 1 d . . . . .
H29 H 0.729735 0.995012 1.148935 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7520(3) 0.8687(2) 1.0672(2) 0.0256(6) Uani 1 1 d . . . . .
H30 H 0.675395 0.834597 1.052082 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3387(2) 0.87177(19) 0.69213(19) 0.0173(5) Uani 1 1 d . . . . .
C32 C 0.3754(2) 0.8379(2) 0.7839(2) 0.0215(6) Uani 1 1 d . . . . .
H32 H 0.341167 0.772785 0.786444 0.026 Uiso 1 1 calc R U . . .
C33 C 0.4589(3) 0.8942(2) 0.8712(2) 0.0292(7) Uani 1 1 d . . . . .
H33 H 0.481889 0.867063 0.931155 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5088(3) 0.9900(2) 0.8712(2) 0.0323(7) Uani 1 1 d . . . . .
H34 H 0.568107 1.028316 0.930137 0.039 Uiso 1 1 calc R U . . .
C35 C 0.4712(3) 1.0291(2) 0.7842(2) 0.0294(7) Uani 1 1 d . . . . .
H35 H 0.502357 1.095913 0.783876 0.035 Uiso 1 1 calc R U . . .
C36 C 0.3881(2) 0.9710(2) 0.6975(2) 0.0233(6) Uani 1 1 d . . . . .
H36 H 0.363261 0.999867 0.638775 0.028 Uiso 1 1 calc R U . . .
C37 C 0.2454(2) 0.68222(18) 0.57491(19) 0.0163(5) Uani 1 1 d . . . . .
C38 C 0.3427(2) 0.64119(19) 0.6205(2) 0.0194(6) Uani 1 1 d . . . . .
H38 H 0.411084 0.685300 0.664101 0.023 Uiso 1 1 calc R U . . .
C39 C 0.3431(2) 0.5380(2) 0.6043(2) 0.0241(6) Uani 1 1 d . . . . .
H39 H 0.410768 0.513389 0.637468 0.029 Uiso 1 1 calc R U . . .
C40 C 0.2461(3) 0.4716(2) 0.5405(2) 0.0249(6) Uani 1 1 d . . . . .
H40 H 0.245254 0.401257 0.530898 0.030 Uiso 1 1 calc R U . . .
C41 C 0.1499(2) 0.5098(2) 0.4909(2) 0.0250(6) Uani 1 1 d . . . . .
H41 H 0.083110 0.465470 0.444736 0.030 Uiso 1 1 calc R U . . .
C42 C 0.1504(2) 0.61178(19) 0.5079(2) 0.0218(6) Uani 1 1 d . . . . .
H42 H 0.083057 0.635593 0.472525 0.026 Uiso 1 1 calc R U . . .
C43 C 0.1154(2) 0.82123(19) 0.60489(19) 0.0173(5) Uani 1 1 d . . . . .
C44 C 0.0464(2) 0.7552(2) 0.6376(2) 0.0258(6) Uani 1 1 d . . . . .
H44 H 0.070573 0.694030 0.652044 0.031 Uiso 1 1 calc R U . . .
C45 C -0.0563(3) 0.7756(2) 0.6499(2) 0.0361(8) Uani 1 1 d . . . . .
H45 H -0.101308 0.728038 0.671221 0.043 Uiso 1 1 calc R U . . .
C46 C -0.0930(3) 0.8640(3) 0.6313(2) 0.0386(8) Uani 1 1 d . . . . .
H46 H -0.164064 0.877207 0.637988 0.046 Uiso 1 1 calc R U . . .
C47 C -0.0252(3) 0.9331(2) 0.6028(2) 0.0344(8) Uani 1 1 d . . . . .
H47 H -0.048014 0.995719 0.592412 0.041 Uiso 1 1 calc R U . . .
C48 C 0.0760(2) 0.9115(2) 0.5892(2) 0.0232(6) Uani 1 1 d . . . . .
H48 H 0.120670 0.959934 0.568422 0.028 Uiso 1 1 calc R U . . .
C49 C 0.2499(2) 0.83702(17) 0.48679(19) 0.0155(5) Uani 1 1 d . . . . .
C50 C 0.1544(2) 0.82853(19) 0.3986(2) 0.0212(6) Uani 1 1 d . . . . .
H50 H 0.079719 0.804729 0.399738 0.025 Uiso 1 1 calc R U . . .
C51 C 0.1648(3) 0.8537(2) 0.3090(2) 0.0275(7) Uani 1 1 d . . . . .
H51 H 0.097972 0.846067 0.250528 0.033 Uiso 1 1 calc R U . . .
C52 C 0.2716(3) 0.8895(2) 0.3055(2) 0.0295(7) Uani 1 1 d . . . . .
H52 H 0.278628 0.908642 0.245359 0.035 Uiso 1 1 calc R U . . .
C53 C 0.3686(3) 0.8974(2) 0.3899(2) 0.0277(7) Uani 1 1 d . . . . .
H53 H 0.442964 0.920679 0.387702 0.033 Uiso 1 1 calc R U . . .
C54 C 0.3568(2) 0.87115(19) 0.4780(2) 0.0204(6) Uani 1 1 d . . . . .
H54 H 0.424640 0.876614 0.535076 0.025 Uiso 1 1 calc R U . . .
C55 C 0.6924(4) 0.7677(3) 0.3506(3) 0.0539(11) Uani 1 1 d . . . . .
C56 C 0.7984(4) 0.8137(3) 0.3420(3) 0.0691(13) Uani 1 1 d . . . . .
H56A H 0.813300 0.773738 0.285240 0.104 Uiso 1 1 calc R U . . .
H56B H 0.862049 0.817030 0.405319 0.104 Uiso 1 1 calc R U . . .
H56C H 0.792078 0.881763 0.329426 0.104 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_publ_flag
N5 Ru1 N2 170.95(9) . . ?
N5 Ru1 N6 79.12(9) . . ?
N2 Ru1 N6 94.12(8) . . ?
N5 Ru1 N3 96.06(8) . . ?
N2 Ru1 N3 91.19(8) . . ?
N6 Ru1 N3 172.98(8) . . ?
N5 Ru1 N4 92.28(8) . . ?
N2 Ru1 N4 94.48(8) . . ?
N6 Ru1 N4 96.51(8) . . ?
N3 Ru1 N4 78.47(8) . . ?
N5 Ru1 N1 94.34(8) . . ?
N2 Ru1 N1 79.30(8) . . ?
N6 Ru1 N1 87.92(8) . . ?
N3 Ru1 N1 97.59(8) . . ?
N4 Ru1 N1 172.63(9) . . ?
C49 B1 C31 110.9(2) . . ?
C49 B1 C43 111.5(2) . . ?
C31 B1 C43 105.1(2) . . ?
C49 B1 C37 105.3(2) . . ?
C31 B1 C37 114.0(2) . . ?
C43 B1 C37 110.3(2) . . ?
C1 N1 C5 118.2(2) . . ?
C1 N1 Ru1 127.41(18) . . ?
C5 N1 Ru1 114.35(17) . . ?
C10 N2 C6 118.2(2) . . ?
C10 N2 Ru1 127.04(18) . . ?
C6 N2 Ru1 114.58(17) . . ?
C11 N3 C15 118.4(2) . . ?
C11 N3 Ru1 125.54(18) . . ?
C15 N3 Ru1 116.11(16) . . ?
C20 N4 C16 118.0(2) . . ?
C20 N4 Ru1 125.76(18) . . ?
C16 N4 Ru1 116.18(16) . . ?
C21 N5 C25 118.0(2) . . ?
C21 N5 Ru1 126.67(19) . . ?
C25 N5 Ru1 115.21(17) . . ?
C30 N6 C26 118.6(2) . . ?
C30 N6 Ru1 126.31(19) . . ?
C26 N6 Ru1 115.12(17) . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.2(2) . . ?
N1 C5 C6 115.8(2) . . ?
C4 C5 C6 124.1(2) . . ?
N2 C6 C7 119.8(2) . . ?
N2 C6 C5 115.1(2) . . ?
C7 C6 C5 125.0(3) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 123.6(3) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N3 C11 C12 122.9(3) . . ?
N3 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 119.0(2) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 121.0(2) . . ?
N3 C15 C16 114.8(2) . . ?
C14 C15 C16 124.3(2) . . ?
N4 C16 C17 121.0(2) . . ?
N4 C16 C15 114.5(2) . . ?
C17 C16 C15 124.5(2) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 118.6(3) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
N4 C20 C19 122.8(3) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N5 C21 C22 123.5(3) . . ?
N5 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N5 C25 C24 120.0(3) . . ?
N5 C25 C26 115.0(2) . . ?
C24 C25 C26 125.0(3) . . ?
N6 C26 C27 119.8(2) . . ?
N6 C26 C25 115.2(2) . . ?
C27 C26 C25 125.0(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 118.5(3) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
N6 C30 C29 123.5(3) . . ?
N6 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C32 C31 C36 114.3(2) . . ?
C32 C31 B1 122.0(2) . . ?
C36 C31 B1 123.6(2) . . ?
C33 C32 C31 123.4(3) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 123.2(3) . . ?
C35 C36 H36 118.4 . . ?
C31 C36 H36 118.4 . . ?
C38 C37 C42 114.6(2) . . ?
C38 C37 B1 125.3(2) . . ?
C42 C37 B1 120.0(2) . . ?
C39 C38 C37 122.6(3) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C40 C39 C38 120.5(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 118.5(2) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 123.3(2) . . ?
C41 C42 H42 118.3 . . ?
C37 C42 H42 118.3 . . ?
C44 C43 C48 115.1(2) . . ?
C44 C43 B1 125.1(2) . . ?
C48 C43 B1 119.6(2) . . ?
C45 C44 C43 122.5(3) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.0(3) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 122.7(3) . . ?
C47 C48 H48 118.6 . . ?
C43 C48 H48 118.6 . . ?
C54 C49 C50 115.0(2) . . ?
C54 C49 B1 122.3(2) . . ?
C50 C49 B1 122.6(2) . . ?
C51 C50 C49 122.6(3) . . ?
C51 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 119.6(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 119.6(3) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C53 C54 C49 123.2(3) . . ?
C53 C54 H54 118.4 . . ?
C49 C54 H54 118.4 . . ?
N7 C55 C56 179.0(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
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
Ru1 N5 2.044(2) . ?
Ru1 N2 2.048(2) . ?
Ru1 N6 2.050(2) . ?
Ru1 N3 2.054(2) . ?
Ru1 N4 2.054(2) . ?
Ru1 N1 2.059(2) . ?
B1 C49 1.638(4) . ?
B1 C31 1.641(4) . ?
B1 C43 1.646(4) . ?
B1 C37 1.648(4) . ?
N1 C1 1.340(3) . ?
N1 C5 1.376(3) . ?
N2 C10 1.337(3) . ?
N2 C6 1.381(3) . ?
N3 C11 1.344(3) . ?
N3 C15 1.361(3) . ?
N4 C20 1.351(3) . ?
N4 C16 1.363(3) . ?
N5 C21 1.350(3) . ?
N5 C25 1.374(3) . ?
N6 C30 1.349(3) . ?
N6 C26 1.371(3) . ?
N7 C55 1.128(5) . ?
C1 C2 1.378(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.432(4) . ?
C6 C7 1.400(4) . ?
C7 C8 1.367(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.375(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.463(3) . ?
C16 C17 1.384(4) . ?
C17 C18 1.374(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.369(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.442(4) . ?
C26 C27 1.405(4) . ?
C27 C28 1.380(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.399(3) . ?
C31 C36 1.402(4) . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.400(3) . ?
C37 C42 1.404(4) . ?
C38 C39 1.396(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.394(4) . ?
C43 C48 1.402(3) . ?
C44 C45 1.391(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.400(3) . ?
C49 C50 1.401(4) . ?
C50 C51 1.397(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.373(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.381(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.436(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
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
C5 N1 C1 C2 0.6(4) . . . . ?
Ru1 N1 C1 C2 178.4(2) . . . . ?
N1 C1 C2 C3 1.0(4) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C1 N1 C5 C4 -1.9(4) . . . . ?
Ru1 N1 C5 C4 -179.9(2) . . . . ?
C1 N1 C5 C6 179.6(2) . . . . ?
Ru1 N1 C5 C6 1.5(3) . . . . ?
C3 C4 C5 N1 1.4(4) . . . . ?
C3 C4 C5 C6 179.9(3) . . . . ?
C10 N2 C6 C7 -6.2(4) . . . . ?
Ru1 N2 C6 C7 169.2(2) . . . . ?
C10 N2 C6 C5 174.4(2) . . . . ?
Ru1 N2 C6 C5 -10.1(3) . . . . ?
N1 C5 C6 N2 5.7(3) . . . . ?
C4 C5 C6 N2 -172.8(3) . . . . ?
N1 C5 C6 C7 -173.7(3) . . . . ?
C4 C5 C6 C7 7.8(4) . . . . ?
N2 C6 C7 C8 3.8(4) . . . . ?
C5 C6 C7 C8 -176.8(3) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C7 C8 C9 C10 -3.8(5) . . . . ?
C6 N2 C10 C9 3.7(4) . . . . ?
Ru1 N2 C10 C9 -171.2(2) . . . . ?
C8 C9 C10 N2 1.4(5) . . . . ?
C15 N3 C11 C12 -1.1(4) . . . . ?
Ru1 N3 C11 C12 178.57(19) . . . . ?
N3 C11 C12 C13 1.6(4) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C11 N3 C15 C14 -0.2(4) . . . . ?
Ru1 N3 C15 C14 -179.92(19) . . . . ?
C11 N3 C15 C16 179.9(2) . . . . ?
Ru1 N3 C15 C16 0.2(3) . . . . ?
C13 C14 C15 N3 1.0(4) . . . . ?
C13 C14 C15 C16 -179.1(2) . . . . ?
C20 N4 C16 C17 1.1(4) . . . . ?
Ru1 N4 C16 C17 177.93(19) . . . . ?
C20 N4 C16 C15 -177.6(2) . . . . ?
Ru1 N4 C16 C15 -0.8(3) . . . . ?
N3 C15 C16 N4 0.4(3) . . . . ?
C14 C15 C16 N4 -179.5(2) . . . . ?
N3 C15 C16 C17 -178.3(2) . . . . ?
C14 C15 C16 C17 1.8(4) . . . . ?
N4 C16 C17 C18 -0.8(4) . . . . ?
C15 C16 C17 C18 177.7(2) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C18 C19 C20 1.8(4) . . . . ?
C16 N4 C20 C19 0.1(4) . . . . ?
Ru1 N4 C20 C19 -176.4(2) . . . . ?
C18 C19 C20 N4 -1.6(4) . . . . ?
C25 N5 C21 C22 1.7(4) . . . . ?
Ru1 N5 C21 C22 -174.9(2) . . . . ?
N5 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C21 N5 C25 C24 -2.1(4) . . . . ?
Ru1 N5 C25 C24 174.86(19) . . . . ?
C21 N5 C25 C26 177.1(2) . . . . ?
Ru1 N5 C25 C26 -5.9(3) . . . . ?
C23 C24 C25 N5 1.2(4) . . . . ?
C23 C24 C25 C26 -177.9(3) . . . . ?
C30 N6 C26 C27 0.4(4) . . . . ?
Ru1 N6 C26 C27 -178.96(19) . . . . ?
C30 N6 C26 C25 -179.0(2) . . . . ?
Ru1 N6 C26 C25 1.6(3) . . . . ?
N5 C25 C26 N6 2.8(3) . . . . ?
C24 C25 C26 N6 -178.0(2) . . . . ?
N5 C25 C26 C27 -176.6(2) . . . . ?
C24 C25 C26 C27 2.6(4) . . . . ?
N6 C26 C27 C28 -1.0(4) . . . . ?
C25 C26 C27 C28 178.4(3) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C26 N6 C30 C29 0.2(4) . . . . ?
Ru1 N6 C30 C29 179.5(2) . . . . ?
C28 C29 C30 N6 -0.2(4) . . . . ?
C49 B1 C31 C32 -156.5(2) . . . . ?
C43 B1 C31 C32 82.9(3) . . . . ?
C37 B1 C31 C32 -37.9(3) . . . . ?
C49 B1 C31 C36 28.5(3) . . . . ?
C43 B1 C31 C36 -92.1(3) . . . . ?
C37 B1 C31 C36 147.1(2) . . . . ?
C36 C31 C32 C33 -4.2(4) . . . . ?
B1 C31 C32 C33 -179.6(2) . . . . ?
C31 C32 C33 C34 1.4(4) . . . . ?
C32 C33 C34 C35 2.2(4) . . . . ?
C33 C34 C35 C36 -2.6(4) . . . . ?
C34 C35 C36 C31 -0.4(4) . . . . ?
C32 C31 C36 C35 3.7(4) . . . . ?
B1 C31 C36 C35 179.0(2) . . . . ?
C49 B1 C37 C38 102.2(3) . . . . ?
C31 B1 C37 C38 -19.6(3) . . . . ?
C43 B1 C37 C38 -137.5(2) . . . . ?
C49 B1 C37 C42 -74.6(3) . . . . ?
C31 B1 C37 C42 163.6(2) . . . . ?
C43 B1 C37 C42 45.7(3) . . . . ?
C42 C37 C38 C39 -3.0(4) . . . . ?
B1 C37 C38 C39 -179.9(2) . . . . ?
C37 C38 C39 C40 0.8(4) . . . . ?
C38 C39 C40 C41 1.9(4) . . . . ?
C39 C40 C41 C42 -2.2(4) . . . . ?
C40 C41 C42 C37 -0.1(4) . . . . ?
C38 C37 C42 C41 2.6(4) . . . . ?
B1 C37 C42 C41 179.8(2) . . . . ?
C49 B1 C43 C44 138.9(3) . . . . ?
C31 B1 C43 C44 -100.9(3) . . . . ?
C37 B1 C43 C44 22.4(3) . . . . ?
C49 B1 C43 C48 -44.7(3) . . . . ?
C31 B1 C43 C48 75.5(3) . . . . ?
C37 B1 C43 C48 -161.2(2) . . . . ?
C48 C43 C44 C45 2.5(4) . . . . ?
B1 C43 C44 C45 179.0(3) . . . . ?
C43 C44 C45 C46 -1.0(5) . . . . ?
C44 C45 C46 C47 -1.6(5) . . . . ?
C45 C46 C47 C48 2.6(5) . . . . ?
C46 C47 C48 C43 -1.1(5) . . . . ?
C44 C43 C48 C47 -1.4(4) . . . . ?
B1 C43 C48 C47 -178.2(3) . . . . ?
C31 B1 C49 C54 34.6(3) . . . . ?
C43 B1 C49 C54 151.3(2) . . . . ?
C37 B1 C49 C54 -89.2(3) . . . . ?
C31 B1 C49 C50 -149.4(2) . . . . ?
C43 B1 C49 C50 -32.7(3) . . . . ?
C37 B1 C49 C50 86.8(3) . . . . ?
C54 C49 C50 C51 -1.0(4) . . . . ?
B1 C49 C50 C51 -177.3(2) . . . . ?
C49 C50 C51 C52 -0.8(4) . . . . ?
C50 C51 C52 C53 2.0(4) . . . . ?
C51 C52 C53 C54 -1.4(4) . . . . ?
C52 C53 C54 C49 -0.5(4) . . . . ?
C50 C49 C54 C53 1.6(4) . . . . ?
B1 C49 C54 C53 177.9(2) . . . . ?
