#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:33:37 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/86/7718625.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_7718625
loop_
_publ_author_name
'Mudrak, Vladyslav'
'Lacroix, Pascal G.'
'Labra-Vázquez, Pablo'
'Tassé, Marine'
'Mallet-Ladeira, Sonia'
'Malfant, Isabelle'
_publ_section_title
;
 Photo-release of acetonitrile in ruthenium(II) complexes with various
 substituted terpyridine ligands.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9021
_journal_page_last               9031
_journal_paper_doi               10.1039/d5dt00734h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '2(C28 H25 N4 O2 Ru), 2(F6 P), C4 H10 O'
_chemical_formula_sum            'C60 H60 F12 N8 O5 P2 Ru2'
_chemical_formula_weight         1465.24
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-03-24 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.3060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.44010(10)
_cell_length_b                   23.9107(2)
_cell_length_c                   9.60110(10)
_cell_measurement_reflns_used    34505
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.7820
_cell_measurement_theta_min      3.2770
_cell_volume                     3060.38(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            56490
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.889
_diffrn_reflns_theta_min         3.315
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.298
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       plate
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6353
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0646P)²+6.0992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.112
_reflns_Friedel_coverage         0
_reflns_number_gt                6173
_reflns_number_total             6353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00734h2.cif
_cod_data_source_block           VM-PLV-28
_cod_depositor_comments
'Adding full bibliography for 7718624--7718627.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718625
_shelx_shelxl_version_number     2018/3
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_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
C1 C 0.9195(2) 0.38981(15) 0.3934(3) 0.0259(6) Uani 1 1 d . . . . .
H1 H 0.916104 0.350833 0.41135 0.031 Uiso 1 1 calc R U . . .
C2 C 0.9967(2) 0.40989(16) 0.3257(3) 0.0306(8) Uani 1 1 d . . . . .
H2 H 1.046025 0.385039 0.298885 0.037 Uiso 1 1 calc R U . . .
C3 C 1.0019(2) 0.46645(17) 0.2969(3) 0.0310(7) Uani 1 1 d . . . . .
H3 H 1.053959 0.480687 0.248777 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9301(2) 0.50211(14) 0.3393(3) 0.0246(6) Uani 1 1 d . . . . .
H4 H 0.932275 0.541059 0.32043 0.03 Uiso 1 1 calc R U . . .
C5 C 0.8549(2) 0.48007(13) 0.4098(3) 0.0197(6) Uani 1 1 d . . . . .
C6 C 0.77826(19) 0.51495(13) 0.4667(3) 0.0175(6) Uani 1 1 d . . . . .
C7 C 0.7697(2) 0.57227(14) 0.4615(3) 0.0209(6) Uani 1 1 d . . . . .
H7 H 0.813863 0.59369 0.413 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6956(3) 0.59912(11) 0.5280(3) 0.0205(6) Uani 1 1 d . . . . .
C9 C 0.6294(2) 0.56560(12) 0.5928(3) 0.0198(5) Uani 1 1 d . . . . .
H9 H 0.576959 0.582439 0.635862 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6400(2) 0.50845(12) 0.5943(3) 0.0166(5) Uani 1 1 d . . . . .
C11 C 0.5776(2) 0.46723(12) 0.6576(3) 0.0180(5) Uani 1 1 d . . . . .
C12 C 0.4994(2) 0.48229(13) 0.7313(3) 0.0219(6) Uani 1 1 d . . . . .
H12 H 0.482765 0.520577 0.741174 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4455(2) 0.44098(14) 0.7903(3) 0.0273(7) Uani 1 1 d . . . . .
H13 H 0.392011 0.450523 0.841623 0.033 Uiso 1 1 calc R U . . .
C14 C 0.4713(2) 0.38557(15) 0.7730(3) 0.0273(7) Uani 1 1 d . . . . .
H14 H 0.43594 0.356531 0.813051 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5491(2) 0.37290(13) 0.6967(3) 0.0245(6) Uani 1 1 d . . . . .
H15 H 0.565743 0.334743 0.684516 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6868(2) 0.66096(12) 0.5282(3) 0.0239(6) Uani 1 1 d D . . . .
C19 C 0.6682(3) 0.77747(14) 0.5241(4) 0.0368(8) Uani 1 1 d D . . . .
H19 H 0.656421 0.816652 0.521892 0.044 Uiso 1 1 calc R U . A 1
C17 C 0.6618(6) 0.6886(3) 0.6408(7) 0.0328(16) Uani 0.502(5) 1 d D U P B 1
H17 H 0.649713 0.668189 0.721832 0.039 Uiso 0.502(5) 1 calc R U P B 1
C18 C 0.6535(7) 0.7463(3) 0.6404(7) 0.0400(19) Uani 0.502(5) 1 d D U P B 1
H18 H 0.637215 0.764843 0.722064 0.048 Uiso 0.502(5) 1 calc R U P B 1
C20 C 0.7012(5) 0.7500(2) 0.4086(6) 0.0276(14) Uani 0.502(5) 1 d D U P B 1
H20 H 0.715859 0.771031 0.329661 0.033 Uiso 0.502(5) 1 calc R U P B 1
C21 C 0.7123(5) 0.6923(2) 0.4099(6) 0.0206(13) Uani 0.502(5) 1 d D U P B 1
H21 H 0.736515 0.673727 0.333458 0.025 Uiso 0.502(5) 1 calc R U P B 1
C17' C 0.5934(5) 0.6867(2) 0.5506(7) 0.0235(13) Uani 0.498(5) 1 d D U P B 2
H17' H 0.538322 0.664092 0.568389 0.028 Uiso 0.498(5) 1 calc R U P B 2
C18' C 0.5834(5) 0.7448(2) 0.5462(7) 0.0270(14) Uani 0.498(5) 1 d D U P B 2
H18' H 0.521296 0.762024 0.557742 0.032 Uiso 0.498(5) 1 calc R U P B 2
C20' C 0.7569(5) 0.7539(3) 0.5132(8) 0.0337(16) Uani 0.498(5) 1 d D U P B 2
H20' H 0.813238 0.776833 0.503088 0.04 Uiso 0.498(5) 1 calc R U P B 2
C21' C 0.7673(5) 0.6960(3) 0.5166(7) 0.0299(15) Uani 0.498(5) 1 d D U P B 2
H21' H 0.831427 0.680077 0.510917 0.036 Uiso 0.498(5) 1 calc R U P B 2
C22 C 0.6305(2) 0.36144(15) 0.2624(3) 0.0277(7) Uani 1 1 d . . . . .
C23 C 0.6655(3) 0.30753(15) 0.2921(4) 0.0318(7) Uani 1 1 d . . . . .
H23 H 0.65363 0.281148 0.217847 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7166(3) 0.28746(13) 0.4192(4) 0.0277(6) Uani 1 1 d . . . . .
C25 C 0.5733(3) 0.37389(19) 0.1197(4) 0.0445(10) Uani 1 1 d . . . . .
H25A H 0.505681 0.386985 0.131155 0.067 Uiso 1 1 calc R U . . .
H25B H 0.568549 0.339836 0.062498 0.067 Uiso 1 1 calc R U . . .
H25C H 0.608504 0.402934 0.073154 0.067 Uiso 1 1 calc R U . . .
C26 C 0.7475(3) 0.22693(15) 0.4285(4) 0.0405(9) Uani 1 1 d . . . . .
H26A H 0.819338 0.2239 0.421271 0.061 Uiso 1 1 calc R U . . .
H26B H 0.709439 0.205993 0.351609 0.061 Uiso 1 1 calc R U . . .
H26C H 0.733659 0.211485 0.518601 0.061 Uiso 1 1 calc R U . . .
C27 C 0.8440(2) 0.40190(12) 0.8411(3) 0.0212(6) Uani 1 1 d . . . . .
C28 C 0.8875(3) 0.40201(14) 0.9884(3) 0.0293(7) Uani 1 1 d . . . . .
H28A H 0.911311 0.43971 1.015211 0.044 Uiso 1 1 calc R U . . .
H28B H 0.943895 0.375759 1.001741 0.044 Uiso 1 1 calc R U . . .
H28C H 0.836462 0.390635 1.047109 0.044 Uiso 1 1 calc R U . . .
C29 C 0.0196(14) 0.3029(7) 0.7957(15) 0.132(4) Uani 0.5 1 d D U P C -1
H29A H 0.086313 0.29289 0.842458 0.198 Uiso 0.5 1 calc R U P C -1
H29B H -0.025187 0.310306 0.86658 0.198 Uiso 0.5 1 calc R U P C -1
H29C H 0.024505 0.336406 0.738323 0.198 Uiso 0.5 1 calc R U P C -1
C30 C -0.0182(7) 0.2594(4) 0.7112(8) 0.0573(19) Uani 0.5 1 d D U P C -1
H30A H -0.016152 0.224772 0.76822 0.069 Uiso 0.5 1 calc R U P C -1
H30B H -0.08931 0.267251 0.676292 0.069 Uiso 0.5 1 calc R U P C -1
O3 O 0.0327(6) 0.2505(3) 0.5996(5) 0.0725(16) Uani 0.5 1 d D U P C -1
C31 C -0.0130(5) 0.2466(4) 0.4653(7) 0.0426(15) Uani 0.5 1 d D U P C -1
H31A H -0.052036 0.281234 0.441745 0.051 Uiso 0.5 1 calc R U P C -1
H31B H -0.060892 0.214979 0.458796 0.051 Uiso 0.5 1 calc R U P C -1
C32 C 0.0525(7) 0.2390(4) 0.3679(10) 0.057(2) Uani 0.5 1 d D U P C -1
H32A H 0.105403 0.267371 0.381474 0.085 Uiso 0.5 1 calc R U P C -1
H32B H 0.016155 0.242395 0.273077 0.085 Uiso 0.5 1 calc R U P C -1
H32C H 0.082614 0.201665 0.379663 0.085 Uiso 0.5 1 calc R U P C -1
N1 N 0.84824(18) 0.42392(11) 0.4352(2) 0.0196(5) Uani 1 1 d . . . . .
N2 N 0.71472(17) 0.48395(10) 0.5346(2) 0.0169(5) Uani 1 1 d . . . . .
N3 N 0.60208(18) 0.41239(10) 0.6391(3) 0.0182(5) Uani 1 1 d . . . . .
N4 N 0.80779(19) 0.40202(9) 0.7271(3) 0.0193(5) Uani 1 1 d . . . . .
O1 O 0.64048(17) 0.40363(8) 0.3439(2) 0.0236(5) Uani 1 1 d . . . . .
O2 O 0.74145(17) 0.31632(9) 0.5293(2) 0.0268(5) Uani 1 1 d . . . . .
F1 F 0.67866(14) 0.58420(9) 0.9333(2) 0.0320(4) Uani 1 1 d . . . . .
F2 F 0.79177(15) 0.52772(9) 0.8454(2) 0.0355(5) Uani 1 1 d . . . . .
F3 F 0.90476(14) 0.54499(9) 1.0346(2) 0.0338(4) Uani 1 1 d . . . . .
F4 F 0.79204(18) 0.60122(9) 1.1237(2) 0.0386(5) Uani 1 1 d . . . . .
F5 F 0.83327(16) 0.61708(9) 0.9058(2) 0.0382(5) Uani 1 1 d . . . . .
F6 F 0.75103(16) 0.51214(9) 1.0631(2) 0.0383(5) Uani 1 1 d . . . . .
P1 P 0.79169(6) 0.56467(3) 0.98365(8) 0.02208(17) Uani 1 1 d . . . . .
Ru1 Ru 0.72699(2) 0.40322(2) 0.53582(2) 0.01569(9) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 '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 C2 122.1(3) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.8(3) . . ?
N1 C5 C6 114.9(2) . . ?
C4 C5 C6 123.3(3) . . ?
N2 C6 C7 120.4(2) . . ?
N2 C6 C5 112.2(3) . . ?
C7 C6 C5 127.3(3) . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120 . . ?
C8 C7 H7 120 . . ?
C9 C8 C7 117.9(3) . . ?
C9 C8 C16 120.9(3) . . ?
C7 C8 C16 121.2(3) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N2 C10 C9 120.6(3) . . ?
N2 C10 C11 112.2(2) . . ?
C9 C10 C11 127.3(3) . . ?
N3 C11 C12 121.6(3) . . ?
N3 C11 C10 115.4(2) . . ?
C12 C11 C10 123.0(3) . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.3(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 122.6(3) . . ?
N3 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C21 119.2(4) . . ?
C21' C16 C17' 117.3(4) . . ?
C17 C16 C8 121.2(4) . . ?
C21' C16 C8 122.7(4) . . ?
C21 C16 C8 119.5(3) . . ?
C17' C16 C8 119.9(3) . . ?
C18 C19 C20 118.6(4) . . ?
C20' C19 C18' 121.4(4) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C16 C17 C18 121.0(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 121.4(6) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20 120 . . ?
C19 C20 H20 120 . . ?
C20 C21 C16 119.3(5) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
C18' C17' C16 120.3(5) . . ?
C18' C17' H17' 119.9 . . ?
C16 C17' H17' 119.9 . . ?
C17' C18' C19 118.4(5) . . ?
C17' C18' H18' 120.8 . . ?
C19 C18' H18' 120.8 . . ?
C19 C20' C21' 120.4(6) . . ?
C19 C20' H20' 119.8 . . ?
C21' C20' H20' 119.8 . . ?
C16 C21' C20' 121.8(6) . . ?
C16 C21' H21' 119.1 . . ?
C20' C21' H21' 119.1 . . ?
O1 C22 C23 127.0(3) . . ?
O1 C22 C25 113.7(3) . . ?
C23 C22 C25 119.3(3) . . ?
C22 C23 C24 127.6(3) . . ?
C22 C23 H23 116.2 . . ?
C24 C23 H23 116.2 . . ?
O2 C24 C23 125.7(3) . . ?
O2 C24 C26 115.6(3) . . ?
C23 C24 C26 118.7(3) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 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 . . ?
N4 C27 C28 178.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 C29 113.5(7) . . ?
O3 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
O3 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C31 O3 C30 123.1(8) . . ?
O3 C31 C32 113.7(7) . . ?
O3 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
O3 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Ru1 128.7(2) . . ?
C5 N1 Ru1 113.14(18) . . ?
C10 N2 C6 120.9(3) . . ?
C10 N2 Ru1 119.78(19) . . ?
C6 N2 Ru1 119.23(19) . . ?
C15 N3 C11 118.2(3) . . ?
C15 N3 Ru1 128.9(2) . . ?
C11 N3 Ru1 112.75(19) . . ?
C27 N4 Ru1 172.6(3) . . ?
C22 O1 Ru1 123.5(2) . . ?
C24 O2 Ru1 123.3(2) . . ?
F2 P1 F5 90.46(12) . . ?
F2 P1 F6 89.89(13) . . ?
F5 P1 F6 179.36(14) . . ?
F2 P1 F4 179.35(13) . . ?
F5 P1 F4 90.04(12) . . ?
F6 P1 F4 89.60(12) . . ?
F2 P1 F1 90.65(11) . . ?
F5 P1 F1 90.28(12) . . ?
F6 P1 F1 90.25(11) . . ?
F4 P1 F1 89.76(12) . . ?
F2 P1 F3 89.44(11) . . ?
F5 P1 F3 89.91(11) . . ?
F6 P1 F3 89.55(11) . . ?
F4 P1 F3 90.15(12) . . ?
F1 P1 F3 179.79(13) . . ?
N2 Ru1 N4 93.17(9) . . ?
N2 Ru1 O1 87.24(9) . . ?
N4 Ru1 O1 178.07(9) . . ?
N2 Ru1 N1 80.18(10) . . ?
N4 Ru1 N1 93.67(10) . . ?
O1 Ru1 N1 88.26(9) . . ?
N2 Ru1 N3 79.83(9) . . ?
N4 Ru1 N3 86.59(10) . . ?
O1 Ru1 N3 91.63(9) . . ?
N1 Ru1 N3 160.00(10) . . ?
N2 Ru1 O2 177.83(9) . . ?
N4 Ru1 O2 88.39(9) . . ?
O1 Ru1 O2 91.26(8) . . ?
N1 Ru1 O2 98.21(9) . . ?
N3 Ru1 O2 101.79(9) . . ?
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 1.357(4) . ?
C1 C2 1.379(5) . ?
C1 H1 0.95 . ?
C2 C3 1.384(5) . ?
C2 H2 0.95 . ?
C3 C4 1.387(5) . ?
C3 H3 0.95 . ?
C4 C5 1.389(4) . ?
C4 H4 0.95 . ?
C5 N1 1.370(4) . ?
C5 C6 1.483(4) . ?
C6 N2 1.359(4) . ?
C6 C7 1.376(4) . ?
C7 C8 1.404(4) . ?
C7 H7 0.95 . ?
C8 C9 1.401(4) . ?
C8 C16 1.483(4) . ?
C9 C10 1.374(4) . ?
C9 H9 0.95 . ?
C10 N2 1.352(4) . ?
C10 C11 1.474(4) . ?
C11 N3 1.369(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.387(4) . ?
C12 H12 0.95 . ?
C13 C14 1.385(5) . ?
C13 H13 0.95 . ?
C14 C15 1.385(5) . ?
C14 H14 0.95 . ?
C15 N3 1.343(4) . ?
C15 H15 0.95 . ?
C16 C17 1.346(7) . ?
C16 C21' 1.384(7) . ?
C16 C21 1.438(6) . ?
C16 C17' 1.439(7) . ?
C19 C20' 1.333(8) . ?
C19 C18 1.377(7) . ?
C19 C20 1.408(7) . ?
C19 C18' 1.421(7) . ?
C19 H19 0.95 . ?
C17 C18 1.385(8) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C20 C21 1.388(8) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C17' C18' 1.394(8) . ?
C17' H17' 0.95 . ?
C18' H18' 0.95 . ?
C20' C21' 1.392(9) . ?
C20' H20' 0.95 . ?
C21' H21' 0.95 . ?
C22 O1 1.274(4) . ?
C22 C23 1.390(5) . ?
C22 C25 1.512(4) . ?
C23 C24 1.406(5) . ?
C23 H23 0.95 . ?
C24 O2 1.271(4) . ?
C24 C26 1.505(5) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 N4 1.140(4) . ?
C27 C28 1.460(4) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.376(10) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 O3 1.360(7) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
O3 C31 1.359(7) . ?
C31 C32 1.376(10) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
N1 Ru1 2.057(2) . ?
N2 Ru1 1.937(2) . ?
N3 Ru1 2.067(3) . ?
N4 Ru1 2.011(3) . ?
O1 Ru1 2.050(2) . ?
O2 Ru1 2.089(2) . ?
F1 P1 1.604(2) . ?
F2 P1 1.595(2) . ?
F3 P1 1.6065(19) . ?
F4 P1 1.603(2) . ?
F5 P1 1.596(2) . ?
F6 P1 1.601(2) . ?
