#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:36:07 +0300 (Fri, 05 May 2023) $
#$Revision: 283223 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712177.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_7712177
loop_
_publ_author_name
'Patra, Sumit Kumar'
'Rabha, Monosh'
'Sen, Bhaskar'
'Aguan, Kripamoy'
'Khatua, Snehadrinarayan'
_publ_section_title
;
 An aggregation induced emission active bis-heteroleptic ruthenium(II)
 complex for luminescence light-up detection of pyrophosphate ions.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2592
_journal_page_last               2602
_journal_paper_doi               10.1039/d2dt03469g
_journal_volume                  52
_journal_year                    2023
_chemical_formula_sum            'C40 H34 F12 N8 O2 P2 Ru'
_chemical_formula_weight         1049.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-25 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                89.982(8)
_cell_angle_beta                 101.429(8)
_cell_angle_gamma                90.015(9)
_cell_formula_units_Z            4
_cell_length_a                   12.766(4)
_cell_length_b                   29.689(8)
_cell_length_c                   15.064(4)
_cell_measurement_reflns_used    4688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.511
_cell_measurement_theta_min      2.534
_cell_volume                     5596(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.6848
_diffrn_reflns_av_unetI/netI     0.5604
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            138492
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.591
_diffrn_reflns_theta_min         1.914
_diffrn_source                   'MICRO FOCUS TUBE'
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       plate
_exptl_crystal_F_000             2112
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.099
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         14102
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.4986
_refine_ls_R_factor_gt           0.2246
_refine_ls_shift/su_max          2.283
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4580
_refine_ls_wR_factor_ref         0.5491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3482
_reflns_number_total             14102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03469g2.cif
_cod_data_source_block           '[Ru(phen)2(EA)](PF6)2'
_cod_depositor_comments          'Adding full bibliography for 7712177.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712177
_shelx_shelxl_version_number     2018/3
_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   0.929
_shelx_estimated_absorpt_t_max   0.964
_exptl_absorpt_special_details   'multi-scan absorption'
loop_
_space_group_symop_operation_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
C2 C 0.8727(15) 0.1949(8) 0.8461(16) 0.104(7) Uani 1 1 d . . . . .
H2 H 0.900859 0.193285 0.907867 0.125 Uiso 1 1 calc R U . . .
C6 C 0.7568(15) 0.2808(6) 0.5711(13) 0.072(5) Uani 1 1 d . . . . .
H6 H 0.739326 0.307777 0.540130 0.086 Uiso 1 1 calc R U . . .
C11 C 0.7987(13) 0.1971(6) 0.6736(13) 0.060(5) Uani 1 1 d . . . . .
C14 C 0.936(3) 0.2749(12) 0.968(2) 0.166(18) Uani 1 1 d . . . . .
H14A H 0.973966 0.246855 0.984077 0.199 Uiso 1 1 calc R U . . .
H14B H 0.983387 0.300442 0.984258 0.199 Uiso 1 1 calc R U . . .
C15 C 0.835(4) 0.2784(11) 1.001(2) 0.30(3) Uani 1 1 d . . . . .
H15A H 0.799583 0.306882 0.983880 0.363 Uiso 1 1 calc R U . . .
H15B H 0.786855 0.253873 0.978401 0.363 Uiso 1 1 calc R U . . .
C17 C 0.6235(13) 0.2734(6) 0.2833(11) 0.068(5) Uani 1 1 d D . . . .
H17A H 0.548755 0.267563 0.283441 0.082 Uiso 1 1 calc R U . . .
H17B H 0.626713 0.305435 0.271224 0.082 Uiso 1 1 calc R U . . .
C18 C 0.634(3) 0.2553(14) 0.203(2) 0.245(18) Uiso 1 1 d D . . . .
H18A H 0.589904 0.269640 0.151182 0.295 Uiso 1 1 calc R U . . .
H18B H 0.625258 0.222888 0.200514 0.295 Uiso 1 1 calc R U . . .
C20 C 0.4381(17) 0.1160(7) 0.668(2) 0.121(9) Uani 1 1 d . . . . .
H20 H 0.374322 0.130389 0.643296 0.145 Uiso 1 1 calc R U . . .
C22 C 0.5377(17) 0.0653(7) 0.7780(13) 0.070(5) Uani 1 1 d . . . . .
C24 C 0.623(2) 0.0167(9) 0.8741(16) 0.110(9) Uani 1 1 d . . . . .
H24 H 0.623466 -0.003985 0.920521 0.133 Uiso 1 1 calc R U . . .
C27 C 0.905(2) 0.0049(7) 0.8346(16) 0.108(8) Uani 1 1 d . . . . .
H27 H 0.967745 -0.010670 0.855742 0.130 Uiso 1 1 calc R U . . .
C28 C 0.9035(17) 0.0349(5) 0.7588(11) 0.076(6) Uani 1 1 d . . . . .
H28 H 0.963926 0.039842 0.734404 0.091 Uiso 1 1 calc R U . . .
C33 C 0.7294(18) -0.0015(7) 0.3800(13) 0.091(6) Uiso 1 1 d . . . . .
H33 H 0.722852 -0.021012 0.330923 0.109 Uiso 1 1 calc R U . . .
C35 C 0.904(3) 0.0170(7) 0.3623(12) 0.110(9) Uani 1 1 d . . . . .
H35 H 0.897339 -0.001667 0.311877 0.132 Uiso 1 1 calc R U . . .
C37 C 1.0119(17) 0.0716(6) 0.4719(13) 0.071(5) Uani 1 1 d . . . . .
O1 O 0.872(3) 0.2754(13) 1.095(2) 0.301(15) Uiso 1 1 d . . . . .
H1 H 0.888069 0.249208 1.108472 0.452 Uiso 1 1 calc R U . . .
O2 O 0.747(3) 0.2697(19) 0.219(3) 0.43(2) Uiso 1 1 d D . . . .
H2A H 0.773208 0.268730 0.272937 0.645 Uiso 1 1 calc R U . . .
P2 P 0.6980(5) 0.4105(2) 0.3885(4) 0.094(2) Uani 1 1 d . . . . .
F3 F 0.9506(13) 0.3820(5) 0.8545(16) 0.221(10) Uani 1 1 d . . . . .
F4 F 0.8188(17) 0.4110(7) 0.7396(11) 0.215(9) Uani 1 1 d . . . . .
F6 F 0.7833(16) 0.3715(6) 0.8361(13) 0.197(7) Uani 1 1 d . . . . .
F7 F 0.710(2) 0.3895(8) 0.4816(11) 0.263(12) Uani 1 1 d . . . . .
F8 F 0.7698(16) 0.3708(5) 0.3723(13) 0.203(8) Uani 1 1 d . . . . .
F9 F 0.6886(14) 0.4294(7) 0.2921(9) 0.192(7) Uani 1 1 d . . . . .
F10 F 0.6313(19) 0.4496(8) 0.4215(13) 0.286(13) Uani 1 1 d . . . . .
F11 F 0.8033(12) 0.4372(6) 0.4164(12) 0.196(8) Uani 1 1 d . . . . .
F12 F 0.5925(14) 0.3834(7) 0.3564(15) 0.231(10) Uani 1 1 d . . . . .
C1 C 0.8535(16) 0.1581(6) 0.7998(11) 0.073(6) Uani 1 1 d . . . . .
H1 H 0.868584 0.130893 0.830164 0.087 Uiso 1 1 calc R U . . .
C3 C 0.8514(14) 0.2383(6) 0.8037(11) 0.052(4) Uani 1 1 d . . . . .
C4 C 0.8224(15) 0.2379(6) 0.7151(13) 0.084(6) Uani 1 1 d . . . . .
C5 C 0.8025(16) 0.2816(6) 0.6565(13) 0.084(6) Uani 1 1 d . . . . .
H5 H 0.824089 0.309161 0.683441 0.101 Uiso 1 1 calc R U . . .
C7 C 0.7327(13) 0.2378(5) 0.5232(12) 0.058(5) Uani 1 1 d . . . . .
C8 C 0.6952(14) 0.2334(7) 0.4236(11) 0.067(5) Uani 1 1 d . . . . .
C9 C 0.6733(13) 0.1916(6) 0.3922(10) 0.059(5) Uani 1 1 d . . . . .
H9 H 0.644670 0.186755 0.331197 0.071 Uiso 1 1 calc R U . . .
C10 C 0.6940(13) 0.1552(6) 0.4520(11) 0.057(4) Uiso 1 1 d . . . . .
H10 H 0.676055 0.126846 0.427591 0.068 Uiso 1 1 calc R U . . .
C12 C 0.7555(13) 0.1974(6) 0.5773(15) 0.068(5) Uani 1 1 d . . . . .
C19 C 0.5450(18) 0.1225(5) 0.6254(11) 0.067(5) Uani 1 1 d . . . . .
H19 H 0.543886 0.141333 0.575921 0.081 Uiso 1 1 calc R U . . .
C21 C 0.4459(19) 0.0894(8) 0.7399(12) 0.080(7) Uani 1 1 d . . . . .
H21 H 0.386418 0.086592 0.766476 0.095 Uiso 1 1 calc R U . . .
C23 C 0.538(2) 0.0364(8) 0.8476(16) 0.099(8) Uani 1 1 d . . . . .
H23 H 0.478030 0.031837 0.873351 0.118 Uiso 1 1 calc R U . . .
C25 C 0.7281(18) 0.0211(7) 0.8425(13) 0.077(6) Uani 1 1 d . . . . .
C26 C 0.818(3) -0.0033(7) 0.8805(15) 0.108(9) Uani 1 1 d . . . . .
H26 H 0.822257 -0.022535 0.929695 0.130 Uiso 1 1 calc R U . . .
C29 C 0.6314(15) 0.0718(6) 0.7295(12) 0.057(5) Uani 1 1 d . . . . .
C30 C 0.7215(14) 0.0498(5) 0.7710(12) 0.051(4) Uani 1 1 d . . . . .
C31 C 0.6636(14) 0.0316(6) 0.4955(13) 0.074(6) Uani 1 1 d . . . . .
H31 H 0.608301 0.033556 0.527358 0.089 Uiso 1 1 calc R U . . .
C32 C 0.6514(17) 0.0023(6) 0.4182(12) 0.082(6) Uiso 1 1 d . . . . .
H32 H 0.587962 -0.013161 0.397456 0.099 Uiso 1 1 calc R U . . .
C34 C 0.8253(14) 0.0216(7) 0.4064(15) 0.083(7) Uani 1 1 d . . . . .
C36 C 1.0031(15) 0.0418(7) 0.3943(15) 0.093(7) Uani 1 1 d . . . . .
H36 H 1.060380 0.038647 0.365114 0.112 Uiso 1 1 calc R U . . .
C38 C 1.1048(15) 0.0969(7) 0.5128(17) 0.098(7) Uani 1 1 d . . . . .
H38 H 1.165554 0.095450 0.487582 0.118 Uiso 1 1 calc R U . . .
C39 C 1.1067(15) 0.1233(7) 0.5885(13) 0.077(6) Uani 1 1 d . . . . .
H39 H 1.166003 0.139868 0.616299 0.092 Uiso 1 1 calc R U . . .
C40 C 1.0175(17) 0.1225(6) 0.6168(11) 0.079(6) Uani 1 1 d . . . . .
H40 H 1.017353 0.140170 0.667809 0.094 Uiso 1 1 calc R U . . .
C41 C 0.9282(14) 0.0754(6) 0.5124(10) 0.054(4) Uani 1 1 d . . . . .
C42 C 0.8228(15) 0.0484(6) 0.4775(12) 0.065(5) Uani 1 1 d . . . . .
N1 N 0.8147(11) 0.1570(4) 0.7140(10) 0.053(4) Uani 1 1 d . . . . .
N2 N 0.7336(9) 0.1566(4) 0.5340(9) 0.058(4) Uani 1 1 d . . . . .
N3 N 0.6330(11) 0.1006(4) 0.6617(9) 0.050(3) Uani 1 1 d . . . . .
N4 N 0.8053(12) 0.0562(4) 0.7243(9) 0.066(4) Uani 1 1 d . . . . .
N5 N 0.7465(11) 0.0547(4) 0.5215(8) 0.046(3) Uani 1 1 d . . . . .
N6 N 0.9236(10) 0.1006(4) 0.5857(8) 0.053(3) Uani 1 1 d . . . . .
N7 N 0.8694(13) 0.2763(5) 0.8562(12) 0.103(6) Uani 1 1 d . . . . .
H7 H 0.846629 0.301778 0.832767 0.123 Uiso 1 1 calc R U . . .
N8 N 0.6718(15) 0.2711(6) 0.3807(12) 0.108(6) Uani 1 1 d . . . . .
H8 H 0.684986 0.295897 0.410332 0.130 Uiso 1 1 calc R U . . .
P1 P 0.8564(6) 0.4124(2) 0.8461(5) 0.095(2) Uani 1 1 d . . . . .
Ru1 Ru 0.77525(11) 0.10275(4) 0.62425(9) 0.0597(6) Uani 1 1 d . . . . .
F1 F 0.7553(12) 0.4444(5) 0.8446(11) 0.160(6) Uani 1 1 d . . . . .
F2 F 0.8893(19) 0.4187(11) 0.9438(10) 0.355(19) Uani 1 1 d . U . . .
F5 F 0.9181(16) 0.4535(7) 0.8197(18) 0.269(13) 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 '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
C1 C2 C3 121(2) . . ?
C5 C6 C7 120.6(18) . . ?
N1 C11 C4 125.5(16) . . ?
N1 C11 C12 117.1(16) . . ?
C4 C11 C12 117.4(18) . . ?
C15 C14 N7 92(3) . . ?
O1 C15 C14 101(3) . . ?
C18 C17 N8 140(2) . . ?
C18 C17 O2 47.0(12) . . ?
N8 C17 O2 105.3(17) . . ?
C17 C18 O2 91(3) . . ?
C21 C20 C19 117(2) . . ?
C23 C22 C21 121(2) . . ?
C23 C22 C29 125(2) . . ?
C21 C22 C29 114.2(18) . . ?
C23 C24 C25 130(2) . . ?
C26 C27 C28 127(2) . . ?
N4 C28 C27 115.9(19) . . ?
C32 C33 C34 124(2) . . ?
C34 C35 C36 118.5(18) . . ?
C41 C37 C38 115.2(18) . . ?
C41 C37 C36 118.5(19) . . ?
C38 C37 C36 126.2(19) . . ?
C18 O2 C17 42.1(17) . . ?
F7 P2 F8 83.0(11) . . ?
F7 P2 F9 176.8(12) . . ?
F8 P2 F9 93.8(10) . . ?
F7 P2 F11 92.1(13) . . ?
F8 P2 F11 85.5(11) . . ?
F9 P2 F11 88.3(10) . . ?
F7 P2 F12 89.8(13) . . ?
F8 P2 F12 93.4(12) . . ?
F9 P2 F12 89.7(11) . . ?
F11 P2 F12 177.7(12) . . ?
F7 P2 F10 88.4(12) . . ?
F8 P2 F10 170.9(11) . . ?
F9 P2 F10 94.8(12) . . ?
F11 P2 F10 91.9(13) . . ?
F12 P2 F10 89.5(13) . . ?
N1 C1 C2 123.9(19) . . ?
C4 C3 N7 125.0(17) . . ?
C4 C3 C2 115.7(17) . . ?
N7 C3 C2 119.1(17) . . ?
C3 C4 C11 117.7(18) . . ?
C3 C4 C5 123.3(17) . . ?
C11 C4 C5 118.7(16) . . ?
C6 C5 C4 122.3(17) . . ?
C12 C7 C6 116.5(16) . . ?
C12 C7 C8 118.9(16) . . ?
C6 C7 C8 124.4(17) . . ?
N8 C8 C9 127.8(17) . . ?
N8 C8 C7 115.1(19) . . ?
C9 C8 C7 116.1(15) . . ?
C8 C9 C10 119.3(15) . . ?
N2 C10 C9 127.3(16) . . ?
N2 C12 C7 117.6(17) . . ?
N2 C12 C11 118.2(17) . . ?
C7 C12 C11 124.2(16) . . ?
N3 C19 C20 119.3(16) . . ?
C20 C21 C22 124(2) . . ?
C24 C23 C22 114(2) . . ?
C30 C25 C26 125(2) . . ?
C30 C25 C24 112.5(19) . . ?
C26 C25 C24 123(2) . . ?
C25 C26 C27 112(2) . . ?
N3 C29 C30 121.2(16) . . ?
N3 C29 C22 125.2(17) . . ?
C30 C29 C22 112.9(17) . . ?
C25 C30 C29 125.2(18) . . ?
C25 C30 N4 123.0(16) . . ?
C29 C30 N4 111.3(16) . . ?
N5 C31 C32 122.1(16) . . ?
C33 C32 C31 117(2) . . ?
C35 C34 C42 127(2) . . ?
C35 C34 C33 121(2) . . ?
C42 C34 C33 111.3(18) . . ?
C35 C36 C37 119.9(18) . . ?
C39 C38 C37 122.0(18) . . ?
C40 C39 C38 113(2) . . ?
C39 C40 N6 131.8(18) . . ?
C37 C41 N6 126.3(17) . . ?
C37 C41 C42 121.0(17) . . ?
N6 C41 C42 112.7(16) . . ?
N5 C42 C34 129.3(17) . . ?
N5 C42 C41 116.0(16) . . ?
C34 C42 C41 114.7(17) . . ?
C1 N1 C11 115.3(15) . . ?
C1 N1 Ru1 131.4(13) . . ?
C11 N1 Ru1 113.3(11) . . ?
C10 N2 C12 120.3(16) . . ?
C10 N2 Ru1 128.5(12) . . ?
C12 N2 Ru1 111.2(11) . . ?
C19 N3 C29 119.4(15) . . ?
C19 N3 Ru1 127.8(12) . . ?
C29 N3 Ru1 112.7(12) . . ?
C28 N4 C30 117.7(15) . . ?
C28 N4 Ru1 127.2(13) . . ?
C30 N4 Ru1 114.4(11) . . ?
C31 N5 C42 115.8(14) . . ?
C31 N5 Ru1 128.2(12) . . ?
C42 N5 Ru1 116.1(12) . . ?
C41 N6 C40 111.7(15) . . ?
C41 N6 Ru1 115.8(11) . . ?
C40 N6 Ru1 132.3(12) . . ?
C3 N7 C14 122.3(18) . . ?
C8 N8 C17 123.0(16) . . ?
F2 P1 F3 85.8(12) . . ?
F2 P1 F6 104.5(16) . . ?
F3 P1 F6 89.6(10) . . ?
F2 P1 F5 95.7(17) . . ?
F3 P1 F5 93.2(11) . . ?
F6 P1 F5 159.8(13) . . ?
F2 P1 F4 174.2(16) . . ?
F3 P1 F4 98.4(12) . . ?
F6 P1 F4 79.6(11) . . ?
F5 P1 F4 80.1(12) . . ?
F2 P1 F1 90.5(10) . . ?
F3 P1 F1 175.9(11) . . ?
F6 P1 F1 89.7(10) . . ?
F5 P1 F1 88.8(10) . . ?
F4 P1 F1 85.4(10) . . ?
N3 Ru1 N4 79.5(6) . . ?
N3 Ru1 N6 176.4(5) . . ?
N4 Ru1 N6 97.9(6) . . ?
N3 Ru1 N5 98.7(5) . . ?
N4 Ru1 N5 93.7(5) . . ?
N6 Ru1 N5 78.9(5) . . ?
N3 Ru1 N1 87.6(4) . . ?
N4 Ru1 N1 93.4(5) . . ?
N6 Ru1 N1 95.1(5) . . ?
N5 Ru1 N1 171.3(5) . . ?
N3 Ru1 N2 94.5(5) . . ?
N4 Ru1 N2 171.5(5) . . ?
N6 Ru1 N2 88.3(5) . . ?
N5 Ru1 N2 93.2(5) . . ?
N1 Ru1 N2 80.3(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
C2 C1 1.29(2) . ?
C2 C3 1.44(2) . ?
C6 C5 1.30(2) . ?
C6 C7 1.47(2) . ?
C11 N1 1.336(19) . ?
C11 C4 1.37(2) . ?
C11 C12 1.45(2) . ?
C14 C15 1.48(6) . ?
C14 N7 1.72(3) . ?
C15 O1 1.40(3) . ?
C17 C18 1.35(3) . ?
C17 N8 1.48(2) . ?
C17 O2 2.02(3) . ?
C18 O2 1.477(19) . ?
C20 C21 1.33(3) . ?
C20 C19 1.63(3) . ?
C22 C23 1.35(2) . ?
C22 C21 1.40(3) . ?
C22 C29 1.53(2) . ?
C24 C23 1.24(3) . ?
C24 C25 1.51(3) . ?
C27 C26 1.43(3) . ?
C27 C28 1.45(3) . ?
C28 N4 1.41(2) . ?
C33 C32 1.25(2) . ?
C33 C34 1.39(2) . ?
C35 C34 1.32(3) . ?
C35 C36 1.46(3) . ?
C37 C41 1.34(2) . ?
C37 C38 1.44(2) . ?
C37 C36 1.45(2) . ?
P2 F7 1.515(15) . ?
P2 F8 1.543(16) . ?
P2 F9 1.539(14) . ?
P2 F11 1.545(15) . ?
P2 F12 1.561(15) . ?
P2 F10 1.576(18) . ?
F3 P1 1.489(14) . ?
F4 P1 1.582(17) . ?
F6 P1 1.523(18) . ?
C1 N1 1.290(18) . ?
C3 C4 1.31(2) . ?
C3 N7 1.373(19) . ?
C4 C5 1.56(2) . ?
C7 C12 1.45(2) . ?
C7 C8 1.49(2) . ?
C8 N8 1.30(2) . ?
C8 C9 1.34(2) . ?
C9 C10 1.40(2) . ?
C10 N2 1.239(17) . ?
C12 N2 1.377(18) . ?
C19 N3 1.32(2) . ?
C25 C30 1.36(2) . ?
C25 C26 1.38(3) . ?
C29 N3 1.337(19) . ?
C29 C30 1.36(2) . ?
C30 N4 1.405(19) . ?
C31 N5 1.257(18) . ?
C31 C32 1.44(2) . ?
C34 C42 1.34(2) . ?
C38 C39 1.38(2) . ?
C39 C40 1.29(2) . ?
C40 N6 1.36(2) . ?
C41 N6 1.345(18) . ?
C41 C42 1.56(2) . ?
C42 N5 1.30(2) . ?
N1 Ru1 2.099(12) . ?
N2 Ru1 2.096(12) . ?
N3 Ru1 2.006(13) . ?
N4 Ru1 2.025(14) . ?
N5 Ru1 2.084(11) . ?
N6 Ru1 2.089(13) . ?
P1 F2 1.459(15) . ?
P1 F5 1.546(19) . ?
P1 F1 1.598(14) . ?
