#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:56:45 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716094.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_7716094
loop_
_publ_author_name
'Mudrak, Vladyslav'
'Lacroix, Pascal G.'
'Tassé, Marine'
'Mallet-Ladeira, Sonia'
'Roshal, Alexander'
'Malfant, Isabelle'
_publ_section_title
;
 Ruthenium nitrosyl complexes with NO release capability: the use of
 fluorene as an antenna.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9777
_journal_page_last               9791
_journal_paper_doi               10.1039/d4dt01154f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C51 H53 N6 O3 Ru, F6 P'
_chemical_formula_sum            'C51 H53 F6 N6 O3 P Ru'
_chemical_formula_weight         1044.03
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-04-18 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.6550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2505(2)
_cell_length_b                   11.0878(2)
_cell_length_c                   32.1285(4)
_cell_measurement_reflns_used    24696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.3330
_cell_measurement_theta_min      3.5240
_cell_volume                     4715.22(13)
_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 0.983
_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  0.0659
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            76605
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.213
_diffrn_reflns_theta_min         2.754
_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    3.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76537
_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            orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.858
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         10112
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0649P)²+9.0185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0
_reflns_number_gt                7960
_reflns_number_total             10112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01154f2.cif
_cod_data_source_block           Vlad150322
_cod_depositor_comments          'Adding full bibliography for 7716094.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4786(3) 0.2966(4) 0.60630(12) 0.0360(9) Uani 1 1 d . . . . .
H1 H 0.439328 0.289585 0.630174 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5833(3) 0.2922(4) 0.61136(13) 0.0388(9) Uani 1 1 d . . . . .
H2 H 0.614846 0.2819 0.638271 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6408(3) 0.3030(4) 0.57681(13) 0.0392(9) Uani 1 1 d . . . . .
H3 H 0.712372 0.298651 0.579578 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5928(3) 0.3201(4) 0.53815(12) 0.0362(8) Uani 1 1 d . . . . .
H4 H 0.631283 0.329838 0.514145 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4882(3) 0.3230(3) 0.53465(11) 0.0320(8) Uani 1 1 d . . . . .
C6 C 0.4300(3) 0.3420(3) 0.49468(11) 0.0310(8) Uani 1 1 d . . . . .
C7 C 0.4690(3) 0.3603(4) 0.45616(12) 0.0336(8) Uani 1 1 d . . . . .
H7 H 0.539807 0.35995 0.452804 0.04 Uiso 1 1 calc R U . . .
C8 C 0.4006(3) 0.3793(3) 0.42194(11) 0.0315(8) Uani 1 1 d . . . . .
C9 C 0.2972(3) 0.3769(3) 0.42676(11) 0.0323(8) Uani 1 1 d . . . . .
H9 H 0.25103 0.387516 0.403526 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2629(3) 0.3587(4) 0.46636(11) 0.0315(8) Uani 1 1 d . . . . .
C11 C 0.1560(3) 0.3535(4) 0.47797(11) 0.0305(7) Uani 1 1 d . . . . .
C12 C 0.0750(3) 0.3687(4) 0.44992(12) 0.0355(8) Uani 1 1 d . . . . .
H12 H 0.085867 0.382829 0.421312 0.043 Uiso 1 1 calc R U . . .
C13 C -0.0223(3) 0.3632(4) 0.46377(12) 0.0368(8) Uani 1 1 d . . . . .
H13 H -0.078808 0.374611 0.444894 0.044 Uiso 1 1 calc R U . . .
C14 C -0.0360(3) 0.3409(4) 0.50542(12) 0.0369(9) Uani 1 1 d . . . . .
H14 H -0.102088 0.335567 0.515543 0.044 Uiso 1 1 calc R U . . .
C15 C 0.0480(3) 0.3266(4) 0.53219(12) 0.0338(8) Uani 1 1 d . . . . .
H15 H 0.038096 0.312382 0.560877 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2982(3) 0.0637(4) 0.51684(13) 0.0412(9) Uani 1 1 d . . . . .
H16 H 0.323205 0.105322 0.493605 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2925(4) -0.0602(4) 0.51539(16) 0.0515(11) Uani 1 1 d . . . . .
H17 H 0.313539 -0.102766 0.491635 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2558(4) -0.1220(4) 0.54882(17) 0.0548(12) Uani 1 1 d . . . . .
H18 H 0.251476 -0.20754 0.54853 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2254(4) -0.0565(4) 0.58279(16) 0.0515(11) Uani 1 1 d . . . . .
H19 H 0.199011 -0.097162 0.605931 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2336(3) 0.0689(4) 0.58305(13) 0.0401(9) Uani 1 1 d . . . . .
C21 C 0.2077(3) 0.1461(4) 0.61809(13) 0.0405(9) Uani 1 1 d . . . . .
C22 C 0.1718(3) 0.1020(5) 0.65478(14) 0.0520(12) Uani 1 1 d . . . . .
H22 H 0.159028 0.018238 0.657913 0.062 Uiso 1 1 calc R U . . .
C23 C 0.1549(4) 0.1809(5) 0.68670(15) 0.0579(13) Uani 1 1 d . . . . .
H23 H 0.129664 0.151842 0.712006 0.07 Uiso 1 1 calc R U . . .
C24 C 0.1744(3) 0.3015(5) 0.68214(13) 0.0509(12) Uani 1 1 d . . . . .
H24 H 0.164136 0.35639 0.70426 0.061 Uiso 1 1 calc R U . . .
C25 C 0.2096(3) 0.3419(5) 0.64433(12) 0.0419(10) Uani 1 1 d . . . . .
H25 H 0.222797 0.425433 0.640906 0.05 Uiso 1 1 calc R U . . .
C26 C 0.3816(3) 0.4239(4) 0.34897(11) 0.0360(8) Uani 1 1 d . . . . .
H26A H 0.328046 0.482513 0.355305 0.043 Uiso 1 1 calc R U . . .
H26B H 0.349032 0.348457 0.338754 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4482(3) 0.4745(4) 0.31659(11) 0.0348(8) Uani 1 1 d . . . . .
C28 C 0.5502(3) 0.4433(4) 0.31631(12) 0.0385(9) Uani 1 1 d . . . . .
H28 H 0.577451 0.387329 0.336194 0.046 Uiso 1 1 calc R U . . .
C29 C 0.6121(3) 0.4934(4) 0.28727(12) 0.0371(9) Uani 1 1 d . . . . .
H29 H 0.6814 0.471449 0.286976 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5716(3) 0.5761(4) 0.25857(11) 0.0332(8) Uani 1 1 d . . . . .
C31 C 0.6179(3) 0.6459(4) 0.22587(11) 0.0353(8) Uani 1 1 d . . . . .
C32 C 0.7168(3) 0.6497(4) 0.21308(12) 0.0390(9) Uani 1 1 d . . . . .
H32 H 0.767702 0.600797 0.226299 0.047 Uiso 1 1 calc R U . . .
C33 C 0.7396(3) 0.7262(4) 0.18060(12) 0.0409(9) Uani 1 1 d . . . . .
H33 H 0.806868 0.729787 0.171641 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6657(3) 0.7975(4) 0.16109(13) 0.0422(10) Uani 1 1 d . . . . .
H34 H 0.68266 0.848763 0.138774 0.051 Uiso 1 1 calc R U . . .
C35 C 0.5670(4) 0.7948(4) 0.17388(13) 0.0432(10) Uani 1 1 d . . . . .
H35 H 0.516374 0.843747 0.160523 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5436(3) 0.7191(4) 0.20655(12) 0.0362(8) Uani 1 1 d . . . . .
C37 C 0.4422(3) 0.7025(4) 0.22629(12) 0.0366(9) Uani 1 1 d D . . . .
C46 C 0.357(2) 0.666(3) 0.1940(13) 0.041(5) Uani 0.536(11) 1 d D U P A 1
H46A H 0.291905 0.662998 0.207941 0.049 Uiso 0.536(11) 1 calc R U P A 1
H46B H 0.351157 0.727808 0.171861 0.049 Uiso 0.536(11) 1 calc R U P A 1
C47 C 0.376(3) 0.543(2) 0.1741(8) 0.050(5) Uani 0.536(11) 1 d D U P A 1
H47A H 0.446646 0.540122 0.165196 0.06 Uiso 0.536(11) 1 calc R U P A 1
H47B H 0.368159 0.478984 0.195162 0.06 Uiso 0.536(11) 1 calc R U P A 1
C48 C 0.3044(16) 0.518(2) 0.1365(5) 0.070(5) Uani 0.536(11) 1 d D U P A 1
H48A H 0.289544 0.430478 0.135546 0.084 Uiso 0.536(11) 1 calc R U P A 1
H48B H 0.239947 0.560692 0.140555 0.084 Uiso 0.536(11) 1 calc R U P A 1
C49 C 0.3437(15) 0.555(2) 0.0955(6) 0.071(4) Uani 0.536(11) 1 d D U P A 1
H49A H 0.370849 0.638336 0.098277 0.085 Uiso 0.536(11) 1 calc R U P A 1
H49B H 0.286413 0.557798 0.074597 0.085 Uiso 0.536(11) 1 calc R U P A 1
C50 C 0.4253(10) 0.4750(13) 0.0790(3) 0.063(3) Uani 0.536(11) 1 d D U P A 1
H50A H 0.397097 0.393341 0.073886 0.076 Uiso 0.536(11) 1 calc R U P A 1
H50B H 0.481055 0.467713 0.100465 0.076 Uiso 0.536(11) 1 calc R U P A 1
C51 C 0.4675(8) 0.5220(10) 0.0390(3) 0.067(3) Uani 0.536(11) 1 d D U P A 1
H51A H 0.51013 0.460015 0.027018 0.1 Uiso 0.536(11) 1 calc R U P A 1
H51B H 0.508009 0.594442 0.045092 0.1 Uiso 0.536(11) 1 calc R U P A 1
H51C H 0.411738 0.542074 0.01914 0.1 Uiso 0.536(11) 1 calc R U P A 1
C46' C 0.363(3) 0.652(4) 0.1941(14) 0.043(5) Uani 0.464(11) 1 d D U P A 2
H46C H 0.297091 0.648053 0.207683 0.052 Uiso 0.464(11) 1 calc R U P A 2
H46D H 0.354629 0.71108 0.17107 0.052 Uiso 0.464(11) 1 calc R U P A 2
C47' C 0.381(3) 0.529(2) 0.1749(8) 0.046(5) Uani 0.464(11) 1 d D U P A 2
H47C H 0.373556 0.466451 0.196406 0.055 Uiso 0.464(11) 1 calc R U P A 2
H47D H 0.451981 0.526068 0.166155 0.055 Uiso 0.464(11) 1 calc R U P A 2
C48' C 0.3105(16) 0.4999(18) 0.1373(5) 0.044(4) Uani 0.464(11) 1 d D U P A 2
H48C H 0.320638 0.414434 0.129526 0.053 Uiso 0.464(11) 1 calc R U P A 2
H48D H 0.239925 0.508337 0.145686 0.053 Uiso 0.464(11) 1 calc R U P A 2
C49' C 0.3240(17) 0.577(2) 0.0991(7) 0.062(4) Uani 0.464(11) 1 d D U P A 2
H49C H 0.316732 0.662679 0.107309 0.075 Uiso 0.464(11) 1 calc R U P A 2
H49D H 0.268061 0.558711 0.07857 0.075 Uiso 0.464(11) 1 calc R U P A 2
C50' C 0.4230(9) 0.5641(11) 0.0774(4) 0.061(3) Uani 0.464(11) 1 d D U P A 2
H50C H 0.420356 0.614342 0.051918 0.073 Uiso 0.464(11) 1 calc R U P A 2
H50D H 0.478877 0.594388 0.096072 0.073 Uiso 0.464(11) 1 calc R U P A 2
C51' C 0.4444(12) 0.4364(11) 0.0658(5) 0.059(4) Uani 0.464(11) 1 d D U P A 2
H51D H 0.413282 0.381806 0.085516 0.088 Uiso 0.464(11) 1 calc R U P A 2
H51E H 0.5176 0.423119 0.066753 0.088 Uiso 0.464(11) 1 calc R U P A 2
H51F H 0.416378 0.420392 0.037595 0.088 Uiso 0.464(11) 1 calc R U P A 2
C38 C 0.4688(3) 0.6067(4) 0.25866(11) 0.0343(8) Uani 1 1 d . . . . .
C39 C 0.4071(3) 0.5561(4) 0.28763(11) 0.0337(8) Uani 1 1 d . . . . .
H39 H 0.337562 0.576824 0.287709 0.04 Uiso 1 1 calc R U . . .
C40 C 0.4086(3) 0.8192(4) 0.24788(14) 0.0448(10) Uani 1 1 d . . . . .
H40A H 0.387352 0.87857 0.226178 0.054 Uiso 1 1 calc R U . . .
H40B H 0.348936 0.800838 0.264204 0.054 Uiso 1 1 calc R U . . .
C41 C 0.4895(4) 0.8769(5) 0.27680(15) 0.0518(11) Uani 1 1 d . . . . .
H41A H 0.525843 0.812063 0.292479 0.062 Uiso 1 1 calc R U . . .
H41B H 0.538949 0.918152 0.259548 0.062 Uiso 1 1 calc R U . . .
C42 C 0.4504(4) 0.9668(5) 0.30768(17) 0.0569(12) Uani 1 1 d . . . . .
H42A H 0.405075 0.924515 0.326494 0.068 Uiso 1 1 calc R U . . .
H42B H 0.410008 1.028852 0.292289 0.068 Uiso 1 1 calc R U . . .
C43 C 0.5346(4) 1.0294(6) 0.3340(2) 0.0726(17) Uani 1 1 d . . . . .
H43A H 0.580785 0.966689 0.345834 0.087 Uiso 1 1 calc R U . . .
H43B H 0.57399 1.080386 0.315362 0.087 Uiso 1 1 calc R U . . .
C44 C 0.4998(4) 1.1075(5) 0.36954(18) 0.0660(15) Uani 1 1 d . . . . .
H44A H 0.554989 1.163436 0.378309 0.079 Uiso 1 1 calc R U . . .
H44B H 0.441421 1.156737 0.359314 0.079 Uiso 1 1 calc R U . . .
C45 C 0.4699(4) 1.0360(5) 0.40662(17) 0.0621(13) Uani 1 1 d . . . . .
H45A H 0.414438 0.981301 0.398316 0.093 Uiso 1 1 calc R U . . .
H45B H 0.44774 1.091024 0.428261 0.093 Uiso 1 1 calc R U . . .
H45C H 0.527877 0.988975 0.417512 0.093 Uiso 1 1 calc R U . . .
N1 N 0.4312(2) 0.3103(3) 0.56877(10) 0.0319(6) Uani 1 1 d . . . . .
N2 N 0.3289(2) 0.3411(3) 0.49886(9) 0.0306(6) Uani 1 1 d . . . . .
N3 N 0.1424(2) 0.3319(3) 0.51937(9) 0.0302(6) Uani 1 1 d . . . . .
N4 N 0.2698(2) 0.1288(3) 0.54993(10) 0.0348(7) Uani 1 1 d . . . . .
N5 N 0.2252(2) 0.2667(3) 0.61277(9) 0.0359(7) Uani 1 1 d . . . . .
N6 N 0.2811(2) 0.4987(3) 0.56218(10) 0.0390(8) Uani 1 1 d . . . . .
O1 O 0.3115(2) 0.5474(3) 0.59521(9) 0.0482(7) Uani 1 1 d . . . . .
O2 O 0.2587(2) 0.5682(3) 0.53150(9) 0.0407(6) Uani 1 1 d . . . . .
O3 O 0.4447(2) 0.4003(3) 0.38566(8) 0.0373(6) Uani 1 1 d . . . . .
F1 F 0.00908(17) 0.4520(2) 0.62881(8) 0.0464(6) Uani 1 1 d . . . . .
F2 F -0.13631(18) 0.3859(2) 0.59769(7) 0.0474(6) Uani 1 1 d . . . . .
F3 F -0.19657(19) 0.3390(2) 0.66046(8) 0.0506(6) Uani 1 1 d . . . . .
F4 F -0.0499(2) 0.4060(3) 0.69197(8) 0.0521(6) Uani 1 1 d . . . . .
F5 F -0.0462(2) 0.2632(3) 0.64173(9) 0.0565(7) Uani 1 1 d . . . . .
F6 F -0.14026(17) 0.5277(2) 0.64791(7) 0.0434(6) Uani 1 1 d . . . . .
P1 P -0.09274(8) 0.39376(10) 0.64535(3) 0.0399(2) Uani 1 1 d . . . . .
Ru1 Ru 0.27705(2) 0.31528(3) 0.55463(2) 0.03049(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(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 115.1(3) . . ?
C4 C5 C6 123.5(3) . . ?
N2 C6 C7 120.3(3) . . ?
N2 C6 C5 113.0(3) . . ?
C7 C6 C5 126.7(3) . . ?
C6 C7 C8 118.0(3) . . ?
C6 C7 H7 121 . . ?
C8 C7 H7 121 . . ?
O3 C8 C9 124.8(3) . . ?
O3 C8 C7 114.4(3) . . ?
C9 C8 C7 120.9(3) . . ?
C10 C9 C8 118.3(3) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
N2 C10 C9 120.3(3) . . ?
N2 C10 C11 113.2(3) . . ?
C9 C10 C11 126.5(3) . . ?
N3 C11 C12 121.4(3) . . ?
N3 C11 C10 114.9(3) . . ?
C12 C11 C10 123.7(3) . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N3 C15 C14 122.7(4) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N4 C16 C17 122.8(4) . . ?
N4 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 118.6(5) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N4 C20 C19 120.8(4) . . ?
N4 C20 C21 114.8(4) . . ?
C19 C20 C21 124.4(4) . . ?
N5 C21 C22 121.3(4) . . ?
N5 C21 C20 115.3(3) . . ?
C22 C21 C20 123.4(4) . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 118.6(5) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
N5 C25 C24 122.0(5) . . ?
N5 C25 H25 119 . . ?
C24 C25 H25 119 . . ?
O3 C26 C27 107.2(3) . . ?
O3 C26 H26A 110.3 . . ?
C27 C26 H26A 110.3 . . ?
O3 C26 H26B 110.3 . . ?
C27 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
C39 C27 C28 120.4(4) . . ?
C39 C27 C26 118.7(3) . . ?
C28 C27 C26 120.8(3) . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C38 120.2(3) . . ?
C29 C30 C31 131.5(4) . . ?
C38 C30 C31 108.3(3) . . ?
C32 C31 C36 120.3(4) . . ?
C32 C31 C30 131.3(4) . . ?
C36 C31 C30 108.4(3) . . ?
C33 C32 C31 118.7(4) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 118.8(4) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C31 120.6(4) . . ?
C35 C36 C37 128.2(4) . . ?
C31 C36 C37 111.2(3) . . ?
C38 C37 C36 100.9(3) . . ?
C38 C37 C40 110.0(3) . . ?
C36 C37 C40 111.3(4) . . ?
C38 C37 C46' 110(2) . . ?
C36 C37 C46' 111(2) . . ?
C40 C37 C46' 113.7(12) . . ?
C38 C37 C46 114.4(19) . . ?
C36 C37 C46 112(2) . . ?
C40 C37 C46 107.7(10) . . ?
C47 C46 C37 112.5(14) . . ?
C47 C46 H46A 109.1 . . ?
C37 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C37 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 112.5(13) . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C49 C48 C47 114.6(15) . . ?
C49 C48 H48A 108.6 . . ?
C47 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C48 C49 C50 115.3(14) . . ?
C48 C49 H49A 108.4 . . ?
C50 C49 H49A 108.4 . . ?
C48 C49 H49B 108.5 . . ?
C50 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C49 C50 C51 113.0(12) . . ?
C49 C50 H50A 109 . . ?
C51 C50 H50A 109 . . ?
C49 C50 H50B 109 . . ?
C51 C50 H50B 109 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47' C46' C37 118.4(17) . . ?
C47' C46' H46C 107.7 . . ?
C37 C46' H46C 107.7 . . ?
C47' C46' H46D 107.7 . . ?
C37 C46' H46D 107.7 . . ?
H46C C46' H46D 107.1 . . ?
C46' C47' C48' 113.9(16) . . ?
C46' C47' H47C 108.8 . . ?
C48' C47' H47C 108.8 . . ?
C46' C47' H47D 108.8 . . ?
C48' C47' H47D 108.8 . . ?
H47C C47' H47D 107.7 . . ?
C49' C48' C47' 115.4(15) . . ?
C49' C48' H48C 108.4 . . ?
C47' C48' H48C 108.4 . . ?
C49' C48' H48D 108.4 . . ?
C47' C48' H48D 108.4 . . ?
H48C C48' H48D 107.5 . . ?
C48' C49' C50' 117.0(15) . . ?
C48' C49' H49C 108.1 . . ?
C50' C49' H49C 108.1 . . ?
C48' C49' H49D 108 . . ?
C50' C49' H49D 108 . . ?
H49C C49' H49D 107.3 . . ?
C51' C50' C49' 112.5(13) . . ?
C51' C50' H50C 109.1 . . ?
C49' C50' H50C 109.1 . . ?
C51' C50' H50D 109.1 . . ?
C49' C50' H50D 109.1 . . ?
H50C C50' H50D 107.8 . . ?
C50' C51' H51D 109.5 . . ?
C50' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C50' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C39 C38 C30 120.4(4) . . ?
C39 C38 C37 128.2(4) . . ?
C30 C38 C37 111.3(3) . . ?
C38 C39 C27 119.2(3) . . ?
C38 C39 H39 120.4 . . ?
C27 C39 H39 120.4 . . ?
C41 C40 C37 114.6(4) . . ?
C41 C40 H40A 108.6 . . ?
C37 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C37 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C42 C41 C40 115.0(4) . . ?
C42 C41 H41A 108.5 . . ?
C40 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 C43 113.4(4) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 115.7(5) . . ?
C44 C43 H43A 108.4 . . ?
C42 C43 H43A 108.4 . . ?
C44 C43 H43B 108.4 . . ?
C42 C43 H43B 108.4 . . ?
H43A C43 H43B 107.4 . . ?
C45 C44 C43 113.3(5) . . ?
C45 C44 H44A 108.9 . . ?
C43 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C1 N1 C5 118.6(3) . . ?
C1 N1 Ru1 128.0(3) . . ?
C5 N1 Ru1 113.4(2) . . ?
C10 N2 C6 122.2(3) . . ?
C10 N2 Ru1 119.1(2) . . ?
C6 N2 Ru1 118.7(2) . . ?
C15 N3 C11 118.3(3) . . ?
C15 N3 Ru1 128.4(3) . . ?
C11 N3 Ru1 113.3(2) . . ?
C16 N4 C20 118.4(4) . . ?
C16 N4 Ru1 125.1(3) . . ?
C20 N4 Ru1 116.5(3) . . ?
C25 N5 C21 118.8(3) . . ?
C25 N5 Ru1 125.9(3) . . ?
C21 N5 Ru1 115.3(3) . . ?
O1 N6 O2 116.9(4) . . ?
O1 N6 Ru1 122.6(3) . . ?
O2 N6 Ru1 120.3(3) . . ?
C8 O3 C26 118.7(3) . . ?
F5 P1 F4 91.35(15) . . ?
F5 P1 F3 91.06(16) . . ?
F4 P1 F3 91.22(15) . . ?
F5 P1 F1 90.43(15) . . ?
F4 P1 F1 90.48(14) . . ?
F3 P1 F1 177.71(16) . . ?
F5 P1 F2 90.25(15) . . ?
F4 P1 F2 178.20(17) . . ?
F3 P1 F2 89.57(14) . . ?
F1 P1 F2 88.68(13) . . ?
F5 P1 F6 178.69(16) . . ?
F4 P1 F6 89.83(14) . . ?
F3 P1 F6 89.48(14) . . ?
F1 P1 F6 89.00(14) . . ?
F2 P1 F6 88.56(14) . . ?
N2 Ru1 N6 87.44(13) . . ?
N2 Ru1 N1 79.71(12) . . ?
N6 Ru1 N1 88.87(13) . . ?
N2 Ru1 N4 95.47(13) . . ?
N6 Ru1 N4 177.08(13) . . ?
N1 Ru1 N4 91.79(12) . . ?
N2 Ru1 N3 79.52(12) . . ?
N6 Ru1 N3 89.63(12) . . ?
N1 Ru1 N3 159.22(12) . . ?
N4 Ru1 N3 90.75(12) . . ?
N2 Ru1 N5 173.37(14) . . ?
N6 Ru1 N5 99.08(14) . . ?
N1 Ru1 N5 99.13(12) . . ?
N4 Ru1 N5 78.01(14) . . ?
N3 Ru1 N5 101.57(12) . . ?
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 1.342(5) . ?
C1 C2 1.389(6) . ?
C1 H1 0.95 . ?
C2 C3 1.380(6) . ?
C2 H2 0.95 . ?
C3 C4 1.382(6) . ?
C3 H3 0.95 . ?
C4 C5 1.386(5) . ?
C4 H4 0.95 . ?
C5 N1 1.367(5) . ?
C5 C6 1.482(5) . ?
C6 N2 1.353(5) . ?
C6 C7 1.378(5) . ?
C7 C8 1.407(5) . ?
C7 H7 0.95 . ?
C8 O3 1.348(4) . ?
C8 C9 1.387(5) . ?
C9 C10 1.385(5) . ?
C9 H9 0.95 . ?
C10 N2 1.345(5) . ?
C10 C11 1.481(5) . ?
C11 N3 1.372(5) . ?
C11 C12 1.380(5) . ?
C12 C13 1.384(5) . ?
C12 H12 0.95 . ?
C13 C14 1.381(5) . ?
C13 H13 0.95 . ?
C14 C15 1.383(5) . ?
C14 H14 0.95 . ?
C15 N3 1.336(5) . ?
C15 H15 0.95 . ?
C16 N4 1.352(5) . ?
C16 C17 1.377(6) . ?
C16 H16 0.95 . ?
C17 C18 1.381(7) . ?
C17 H17 0.95 . ?
C18 C19 1.386(7) . ?
C18 H18 0.95 . ?
C19 C20 1.396(7) . ?
C19 H19 0.95 . ?
C20 N4 1.360(5) . ?
C20 C21 1.467(6) . ?
C21 N5 1.369(6) . ?
C21 C22 1.381(6) . ?
C22 C23 1.375(8) . ?
C22 H22 0.95 . ?
C23 C24 1.371(7) . ?
C23 H23 0.95 . ?
C24 C25 1.395(6) . ?
C24 H24 0.95 . ?
C25 N5 1.336(5) . ?
C25 H25 0.95 . ?
C26 O3 1.438(4) . ?
C26 C27 1.505(5) . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 C39 1.390(5) . ?
C27 C28 1.395(5) . ?
C28 C29 1.387(5) . ?
C28 H28 0.95 . ?
C29 C30 1.391(5) . ?
C29 H29 0.95 . ?
C30 C38 1.403(5) . ?
C30 C31 1.463(5) . ?
C31 C32 1.391(5) . ?
C31 C36 1.399(6) . ?
C32 C33 1.389(6) . ?
C32 H32 0.95 . ?
C33 C34 1.386(6) . ?
C33 H33 0.95 . ?
C34 C35 1.389(6) . ?
C34 H34 0.95 . ?
C35 C36 1.390(6) . ?
C35 H35 0.95 . ?
C36 C37 1.523(5) . ?
C37 C38 1.516(5) . ?
C37 C40 1.544(6) . ?
C37 C46' 1.549(13) . ?
C37 C46 1.553(11) . ?
C46 C47 1.529(12) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 C48 1.527(11) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 C49 1.500(13) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 C50 1.516(14) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 C51 1.517(12) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C46' C47' 1.519(13) . ?
C46' H46C 0.99 . ?
C46' H46D 0.99 . ?
C47' C48' 1.531(13) . ?
C47' H47C 0.99 . ?
C47' H47D 0.99 . ?
C48' C49' 1.513(13) . ?
C48' H48C 0.99 . ?
C48' H48D 0.99 . ?
C49' C50' 1.521(14) . ?
C49' H49C 0.99 . ?
C49' H49D 0.99 . ?
C50' C51' 1.495(12) . ?
C50' H50C 0.99 . ?
C50' H50D 0.99 . ?
C51' H51D 0.98 . ?
C51' H51E 0.98 . ?
C51' H51F 0.98 . ?
C38 C39 1.386(5) . ?
C39 H39 0.95 . ?
C40 C41 1.526(7) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.514(6) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.534(8) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.522(7) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C45 1.499(8) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
N1 Ru1 2.073(3) . ?
N2 Ru1 1.969(3) . ?
N3 Ru1 2.077(3) . ?
N4 Ru1 2.075(3) . ?
N5 Ru1 2.091(3) . ?
N6 O1 1.241(4) . ?
N6 O2 1.275(4) . ?
N6 Ru1 2.049(4) . ?
F1 P1 1.608(3) . ?
F2 P1 1.614(3) . ?
F3 P1 1.600(3) . ?
F4 P1 1.583(3) . ?
F5 P1 1.580(3) . ?
F6 P1 1.617(3) . ?
