#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:41:17 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233319 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/87/4348765.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_4348765
loop_
_publ_author_name
'Kumar, Sreedhar V.'
'Scottwell, Synøve Ø'
'Waugh, Emily'
'McAdam, C. John'
'Hanton, Lyall R.'
'Brooks, Heather J. L.'
'Crowley, James D.'
_publ_section_title
;
 Antimicrobial Properties of Tris(homoleptic) Ruthenium(II)
 2-Pyridyl-1,2,3-triazole "Click" Complexes against Pathogenic
 Bacteria, Including Methicillin-Resistant Staphylococcus aureus (MRSA).
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9767
_journal_page_last               9777
_journal_paper_doi               10.1021/acs.inorgchem.6b01574
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C40 H54 F18 N13 O1.5 P3 Ru'
_chemical_formula_weight         1276.94
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.000(2)
_cell_angle_beta                 91.2428(15)
_cell_angle_gamma                100.0094(14)
_cell_formula_units_Z            2
_cell_length_a                   12.8045(2)
_cell_length_b                   15.4222(3)
_cell_length_c                   15.5885(3)
_cell_measurement_reflns_used    29804
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.4630
_cell_measurement_theta_min      3.5260
_cell_volume                     2657.67(10)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53291
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.864
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         9895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0369P)²+17.4111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                9177
_reflns_number_total             9895
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic6b01574_si_002.cif
_cod_data_source_block           vsk_195fac_mo
_cod_original_cell_volume        2657.67(8)
_cod_original_formula_sum        'C40 H54 F18 N13 O1.50 P3 Ru'
_cod_database_code               4348765
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8318(3) 0.0073(3) 0.1566(3) 0.0206(9) Uani 1 1 d . . .
H1 H 0.8040 -0.0158 0.1985 0.025 Uiso 1 1 calc R . .
C2 C 0.7910(4) -0.0451(3) 0.0586(3) 0.0230(9) Uani 1 1 d . . .
H2 H 0.7375 -0.1028 0.0352 0.028 Uiso 1 1 calc R . .
C3 C 0.8313(3) -0.0100(3) -0.0042(3) 0.0215(9) Uani 1 1 d . . .
H3 H 0.8040 -0.0430 -0.0700 0.026 Uiso 1 1 calc R . .
C4 C 0.9123(3) 0.0746(3) 0.0325(3) 0.0204(9) Uani 1 1 d . . .
H4 H 0.9408 0.0989 -0.0084 0.024 Uiso 1 1 calc R . .
C5 C 0.9506(3) 0.1228(3) 0.1307(3) 0.0171(8) Uani 1 1 d . . .
C6 C 1.0389(3) 0.2087(3) 0.1777(3) 0.0171(8) Uani 1 1 d . . .
C7 C 1.1038(3) 0.2697(3) 0.1499(3) 0.0201(9) Uani 1 1 d . . .
H7 H 1.1012 0.2663 0.0886 0.024 Uiso 1 1 calc R . .
C8 C 1.2633(4) 0.4121(3) 0.2397(3) 0.0234(9) Uani 1 1 d . . .
H8A H 1.2589 0.4760 0.2949 0.028 Uiso 1 1 calc R . .
H8B H 1.2617 0.4195 0.1812 0.028 Uiso 1 1 calc R . .
C9 C 1.3682(4) 0.3842(3) 0.2550(3) 0.0280(10) Uani 1 1 d . . .
H9A H 1.4271 0.4341 0.2567 0.034 Uiso 1 1 calc R . .
H9B H 1.3735 0.3859 0.3179 0.034 Uiso 1 1 calc R . .
C10 C 1.3793(4) 0.2815(4) 0.1763(4) 0.0319(11) Uani 1 1 d . . .
H10A H 1.3681 0.2781 0.1130 0.038 Uiso 1 1 calc R . .
H10B H 1.3234 0.2312 0.1781 0.038 Uiso 1 1 calc R . .
C11 C 1.4865(4) 0.2554(4) 0.1858(4) 0.0366(12) Uani 1 1 d . . .
H11A H 1.5019 0.2661 0.2516 0.044 Uiso 1 1 calc R . .
H11B H 1.5418 0.3003 0.1758 0.044 Uiso 1 1 calc R . .
C12 C 1.4898(5) 0.1476(5) 0.1130(5) 0.0543(17) Uani 1 1 d . . .
H12A H 1.4345 0.1028 0.1232 0.065 Uiso 1 1 calc R . .
H12B H 1.4739 0.1370 0.0473 0.065 Uiso 1 1 calc R . .
C13 C 1.5963(5) 0.1203(6) 0.1211(6) 0.067(2) Uani 1 1 d . . .
H13A H 1.6514 0.1633 0.1097 0.100 Uiso 1 1 calc R . .
H13B H 1.5934 0.0517 0.0732 0.100 Uiso 1 1 calc R . .
H13C H 1.6118 0.1287 0.1854 0.100 Uiso 1 1 calc R . .
C14 C 0.8233(4) 0.0963(3) 0.4433(3) 0.0258(10) Uani 1 1 d . . .
H14 H 0.7974 0.1535 0.4563 0.031 Uiso 1 1 calc R . .
C15 C 0.7768(4) 0.0355(4) 0.4809(4) 0.0303(11) Uani 1 1 d . . .
H15 H 0.7202 0.0514 0.5179 0.036 Uiso 1 1 calc R . .
C16 C 0.8157(4) -0.0494(3) 0.4630(3) 0.0285(10) Uani 1 1 d . . .
H16 H 0.7858 -0.0909 0.4880 0.034 Uiso 1 1 calc R . .
C17 C 0.8991(4) -0.0711(3) 0.4075(3) 0.0235(9) Uani 1 1 d . . .
H17 H 0.9262 -0.1278 0.3944 0.028 Uiso 1 1 calc R . .
C18 C 0.9425(3) -0.0076(3) 0.3713(3) 0.0195(9) Uani 1 1 d . . .
C19 C 1.0317(4) -0.0211(3) 0.3136(3) 0.0199(9) Uani 1 1 d . . .
C20 C 1.0896(4) -0.0943(3) 0.2696(3) 0.0224(9) Uani 1 1 d . . .
H20 H 1.0826 -0.1542 0.2718 0.027 Uiso 1 1 calc R . .
C21 C 1.2385(4) -0.1110(4) 0.1623(4) 0.0280(10) Uani 1 1 d . . .
H21A H 1.2377 -0.1023 0.1046 0.034 Uiso 1 1 calc R . .
H21B H 1.2187 -0.1824 0.1407 0.034 Uiso 1 1 calc R . .
C22 C 1.3500(4) -0.0716(5) 0.2151(5) 0.0483(15) Uani 1 1 d . . .
H22A H 1.3513 -0.0769 0.2746 0.058 Uiso 1 1 calc R . .
H22B H 1.3729 -0.0013 0.2328 0.058 Uiso 1 1 calc R . .
C23 C 1.4263(5) -0.1327(7) 0.1483(8) 0.079(3) Uani 1 1 d . . .
H23A H 1.4031 -0.2018 0.1342 0.095 Uiso 1 1 calc R . .
H23B H 1.4175 -0.1318 0.0868 0.095 Uiso 1 1 calc R . .
C24 C 1.5431(6) -0.1011(7) 0.1840(9) 0.098(4) Uani 1 1 d . . .
H24A H 1.5816 -0.1414 0.1318 0.117 Uiso 1 1 calc R . .
H24B H 1.5674 -0.0316 0.1997 0.117 Uiso 1 1 calc R . .
C27 C 0.8197(4) 0.2905(3) 0.3463(3) 0.0224(9) Uani 1 1 d . . .
H27 H 0.7941 0.2398 0.2830 0.027 Uiso 1 1 calc R . .
C28 C 0.7709(4) 0.3715(4) 0.3876(4) 0.0268(10) Uani 1 1 d . . .
H28 H 0.7133 0.3750 0.3528 0.032 Uiso 1 1 calc R . .
C29 C 0.8089(4) 0.4483(3) 0.4821(4) 0.0258(10) Uani 1 1 d . . .
H29 H 0.7771 0.5036 0.5114 0.031 Uiso 1 1 calc R . .
C30 C 0.8942(4) 0.4408(3) 0.5312(3) 0.0231(9) Uani 1 1 d . . .
H30 H 0.9215 0.4916 0.5941 0.028 Uiso 1 1 calc R . .
C31 C 0.9394(3) 0.3569(3) 0.4866(3) 0.0183(8) Uani 1 1 d . . .
C32 C 1.0309(3) 0.3403(3) 0.5299(3) 0.0191(8) Uani 1 1 d . . .
C33 C 1.0942(4) 0.3898(3) 0.6182(3) 0.0213(9) Uani 1 1 d . . .
H33 H 1.0887 0.4496 0.6726 0.026 Uiso 1 1 calc R . .
C34 C 1.2591(4) 0.3532(4) 0.6772(3) 0.0269(10) Uani 1 1 d . . .
H34A H 1.2797 0.2906 0.6628 0.032 Uiso 1 1 calc R . .
H34B H 1.2401 0.3829 0.7434 0.032 Uiso 1 1 calc R . .
C35 C 1.3534(4) 0.4242(4) 0.6703(4) 0.0339(11) Uani 1 1 d . . .
H35A H 1.3335 0.4882 0.6900 0.041 Uiso 1 1 calc R . .
H35B H 1.4125 0.4355 0.7169 0.041 Uiso 1 1 calc R . .
C36 C 1.3920(4) 0.3891(4) 0.5708(4) 0.0402(13) Uani 1 1 d . . .
H36A H 1.4433 0.4438 0.5716 0.048 Uiso 1 1 calc R . .
H36B H 1.3320 0.3716 0.5226 0.048 Uiso 1 1 calc R . .
C37 C 1.4440(5) 0.2983(5) 0.5401(5) 0.0513(15) Uani 1 1 d . . .
H37A H 1.5012 0.3144 0.5903 0.062 Uiso 1 1 calc R . .
H37B H 1.3913 0.2424 0.5355 0.062 Uiso 1 1 calc R . .
C38 C 1.4879(6) 0.2672(6) 0.4447(6) 0.072(2) Uani 1 1 d . . .
H38A H 1.5385 0.3236 0.4480 0.086 Uiso 1 1 calc R . .
H38B H 1.4304 0.2476 0.3935 0.086 Uiso 1 1 calc R . .
C39 C 1.5442(7) 0.1785(7) 0.4190(8) 0.096(3) Uani 1 1 d . . .
H39A H 1.6048 0.1995 0.4667 0.145 Uiso 1 1 calc R . .
H39B H 1.5676 0.1572 0.3554 0.145 Uiso 1 1 calc R . .
H39C H 1.4952 0.1237 0.4188 0.145 Uiso 1 1 calc R . .
N1 N 0.9102(3) 0.0901(2) 0.1936(2) 0.0164(7) Uani 1 1 d . . .
N2 N 1.0723(3) 0.2417(2) 0.2735(2) 0.0172(7) Uani 1 1 d . . .
N3 N 1.1531(3) 0.3190(2) 0.3066(3) 0.0185(7) Uani 1 1 d . . .
N4 N 1.1714(3) 0.3351(3) 0.2298(3) 0.0185(7) Uani 1 1 d . . .
N5 N 0.9047(3) 0.0759(3) 0.3885(2) 0.0186(7) Uani 1 1 d . . .
N6 N 1.0699(3) 0.0530(2) 0.2907(2) 0.0180(7) Uani 1 1 d . . .
N7 N 1.1477(3) 0.0298(3) 0.2352(3) 0.0206(8) Uani 1 1 d . . .
N8 N 1.1584(3) -0.0609(3) 0.2228(3) 0.0209(8) Uani 1 1 d . . .
N9 N 0.9033(3) 0.2817(3) 0.3942(3) 0.0183(7) Uani 1 1 d . . .
N10 N 1.0676(3) 0.2560(2) 0.4727(2) 0.0174(7) Uani 1 1 d . . .
N11 N 1.1501(3) 0.2502(3) 0.5198(2) 0.0191(7) Uani 1 1 d . . .
N12 N 1.1660(3) 0.3327(3) 0.6086(2) 0.0197(7) Uani 1 1 d . . .
F11 F 0.7496(4) 0.6245(3) 0.1043(3) 0.0939(19) Uani 1 1 d . . .
F12 F 0.8119(5) 0.7939(4) 0.1916(3) 0.134(3) Uani 1 1 d . . .
F13 F 0.7452(3) 0.7219(3) 0.0345(3) 0.0669(12) Uani 1 1 d . . .
F14 F 0.9214(2) 0.7850(2) 0.0797(2) 0.0346(7) Uani 1 1 d . . .
F15 F 0.8568(3) 0.6178(2) -0.0091(3) 0.0497(9) Uani 1 1 d . . .
F16 F 0.9262(5) 0.6886(4) 0.1491(4) 0.126(3) Uani 1 1 d . . .
F31 F 0.2076(7) 0.6879(4) 0.1946(4) 0.124(3) Uani 1 1 d . . .
F32 F 0.1414(3) 0.5754(3) 0.2459(3) 0.0610(10) Uani 1 1 d . . .
F33 F 0.3171(4) 0.6254(3) 0.2514(5) 0.112(2) Uani 1 1 d . . .
F34 F 0.2407(3) 0.6796(3) 0.3916(3) 0.0583(10) Uani 1 1 d . . .
F35 F 0.3067(4) 0.7903(3) 0.3408(4) 0.0774(14) Uani 1 1 d . . .
F36 F 0.1278(4) 0.7381(3) 0.3311(3) 0.0657(11) Uani 1 1 d . . .
P1 P 0.83507(13) 0.70548(10) 0.09301(9) 0.0402(4) Uani 1 1 d . . .
P3 P 0.22524(17) 0.68327(13) 0.29372(14) 0.0554(5) Uani 1 1 d . . .
Ru1 Ru 0.98850(3) 0.16669(2) 0.33613(2) 0.01555(10) Uani 1 1 d . . .
C25 C 1.5680(8) -0.1109(8) 0.2664(7) 0.098(3) Uani 1 1 d . . .
H25A H 1.5227 -0.0773 0.3153 0.118 Uiso 1 1 calc R . .
H25B H 1.6412 -0.0760 0.2932 0.118 Uiso 1 1 calc R . .
C26 C 1.5556(8) -0.2211(9) 0.2494(9) 0.109(4) Uani 1 1 d . . .
H26A H 1.6046 -0.2538 0.2054 0.164 Uiso 1 1 calc R . .
H26B H 1.4838 -0.2574 0.2216 0.164 Uiso 1 1 calc R . .
H26C H 1.5708 -0.2195 0.3108 0.164 Uiso 1 1 calc R . .
N13 N 0.2272(4) 0.5486(3) 0.0570(3) 0.0408(11) Uani 1 1 d . . .
P2 P 0.16264(11) 0.63495(9) 0.89431(10) 0.0312(3) Uani 1 1 d . . .
F21 F 0.0759(6) 0.6813(7) 0.9616(5) 0.064(2) Uani 0.602(7) 1 d P A 1
F22 F 0.2091(9) 0.7407(6) 0.9073(8) 0.083(3) Uani 0.602(7) 1 d P A 1
F23 F 0.2313(5) 0.6495(5) 0.9814(4) 0.0481(19) Uani 0.602(7) 1 d P A 1
F24 F 0.0837(5) 0.6162(4) 0.7949(4) 0.0495(18) Uani 0.602(7) 1 d P A 1
F25 F 0.2432(5) 0.5879(6) 0.8219(4) 0.0497(19) Uani 0.602(7) 1 d P A 1
F26 F 0.1040(8) 0.5241(5) 0.8666(5) 0.073(3) Uani 0.602(7) 1 d P A 1
F21A F 0.1399(11) 0.6207(13) 0.9894(9) 0.133(8) Uani 0.398(7) 1 d P A 2
F22A F 0.0536(6) 0.5705(6) 0.8417(5) 0.035(2) Uani 0.398(7) 1 d P A 2
F23A F 0.2817(6) 0.6987(7) 0.9607(6) 0.048(2) Uani 0.398(7) 1 d P A 2
F24A F 0.2000(19) 0.638(2) 0.8074(12) 0.208(15) Uani 0.398(7) 1 d P A 2
F25A F 0.137(2) 0.7356(13) 0.9319(14) 0.154(14) Uani 0.398(7) 1 d P A 2
F26A F 0.1980(17) 0.5306(11) 0.8663(15) 0.137(9) Uani 0.398(7) 1 d P A 2
O2 O 0.3981(10) 0.5171(8) 0.0679(7) 0.079(3) Uani 0.50 1 d P . .
C41 C 0.4718(11) 0.5558(10) -0.0409(9) 0.053(4) Uani 0.50 1 d P . .
C40 C 0.4758(9) 0.4948(13) 0.0230(14) 0.094(8) Uani 0.50 1 d P . .
O1 O 0.0543(3) 0.5441(3) 0.0756(2) 0.0340(8) 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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
N1 C1 C2 122.7(4) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 118.9(4) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C4 C3 C2 119.1(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 119.2(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 122.2(4) . .
N1 C5 C6 112.8(4) . .
C4 C5 C6 124.9(4) . .
N2 C6 C7 106.6(4) . .
N2 C6 C5 117.3(4) . .
C7 C6 C5 136.1(4) . .
N4 C7 C6 105.2(4) . .
N4 C7 H7 127.4 . .
C6 C7 H7 127.4 . .
N4 C8 C9 111.0(4) . .
N4 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
N4 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C10 C9 C8 113.6(4) . .
C10 C9 H9A 108.8 . .
C8 C9 H9A 108.8 . .
C10 C9 H9B 108.8 . .
C8 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C9 C10 C11 114.4(4) . .
C9 C10 H10A 108.7 . .
C11 C10 H10A 108.7 . .
C9 C10 H10B 108.7 . .
C11 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C10 C11 C12 112.8(4) . .
C10 C11 H11A 109.0 . .
C12 C11 H11A 109.0 . .
C10 C11 H11B 109.0 . .
C12 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
C13 C12 C11 113.5(5) . .
C13 C12 H12A 108.9 . .
C11 C12 H12A 108.9 . .
C13 C12 H12B 108.9 . .
C11 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N5 C14 C15 122.5(4) . .
N5 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C14 C15 C16 119.3(4) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C17 C16 C15 119.0(4) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C16 C17 C18 119.3(4) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
N5 C18 C17 122.1(4) . .
N5 C18 C19 113.2(4) . .
C17 C18 C19 124.6(4) . .
N6 C19 C20 106.8(4) . .
N6 C19 C18 116.9(4) . .
C20 C19 C18 136.2(4) . .
N8 C20 C19 105.3(4) . .
N8 C20 H20 127.4 . .
C19 C20 H20 127.4 . .
N8 C21 C22 113.4(4) . .
N8 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
N8 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C21 C22 C23 109.5(6) . .
C21 C22 H22A 109.8 . .
C23 C22 H22A 109.8 . .
C21 C22 H22B 109.8 . .
C23 C22 H22B 109.8 . .
H22A C22 H22B 108.2 . .
C24 C23 C22 118.3(8) . .
C24 C23 H23A 107.7 . .
C22 C23 H23A 107.7 . .
C24 C23 H23B 107.7 . .
C22 C23 H23B 107.7 . .
H23A C23 H23B 107.1 . .
C25 C24 C23 113.4(9) . .
C25 C24 H24A 108.9 . .
C23 C24 H24A 108.9 . .
C25 C24 H24B 108.9 . .
C23 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
N9 C27 C28 122.6(4) . .
N9 C27 H27 118.7 . .
C28 C27 H27 118.7 . .
C27 C28 C29 119.2(4) . .
C27 C28 H28 120.4 . .
C29 C28 H28 120.4 . .
C30 C29 C28 118.8(4) . .
C30 C29 H29 120.6 . .
C28 C29 H29 120.6 . .
C29 C30 C31 119.6(4) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
N9 C31 C30 122.2(4) . .
N9 C31 C32 112.7(4) . .
C30 C31 C32 125.1(4) . .
N10 C32 C33 107.3(4) . .
N10 C32 C31 116.6(4) . .
C33 C32 C31 136.1(4) . .
N12 C33 C32 104.7(4) . .
N12 C33 H33 127.7 . .
C32 C33 H33 127.7 . .
N12 C34 C35 111.4(4) . .
N12 C34 H34A 109.3 . .
C35 C34 H34A 109.3 . .
N12 C34 H34B 109.3 . .
C35 C34 H34B 109.3 . .
H34A C34 H34B 108.0 . .
C36 C35 C34 115.8(4) . .
C36 C35 H35A 108.3 . .
C34 C35 H35A 108.3 . .
C36 C35 H35B 108.3 . .
C34 C35 H35B 108.3 . .
H35A C35 H35B 107.4 . .
C35 C36 C37 112.9(5) . .
C35 C36 H36A 109.0 . .
C37 C36 H36A 109.0 . .
C35 C36 H36B 109.0 . .
C37 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
C38 C37 C36 113.1(6) . .
C38 C37 H37A 109.0 . .
C36 C37 H37A 109.0 . .
C38 C37 H37B 109.0 . .
C36 C37 H37B 109.0 . .
H37A C37 H37B 107.8 . .
C37 C38 C39 111.3(7) . .
C37 C38 H38A 109.4 . .
C39 C38 H38A 109.4 . .
C37 C38 H38B 109.4 . .
C39 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C1 N1 C5 117.9(4) . .
C1 N1 Ru1 126.1(3) . .
C5 N1 Ru1 115.7(3) . .
N3 N2 C6 111.0(3) . .
N3 N2 Ru1 133.4(3) . .
C6 N2 Ru1 115.6(3) . .
N2 N3 N4 105.1(3) . .
C7 N4 N3 112.1(3) . .
C7 N4 C8 128.5(4) . .
N3 N4 C8 119.2(3) . .
C14 N5 C18 117.9(4) . .
C14 N5 Ru1 126.0(3) . .
C18 N5 Ru1 115.9(3) . .
N7 N6 C19 110.8(3) . .
N7 N6 Ru1 133.5(3) . .
C19 N6 Ru1 115.4(3) . .
N6 N7 N8 105.0(3) . .
C20 N8 N7 112.1(4) . .
C20 N8 C21 128.1(4) . .
N7 N8 C21 119.7(4) . .
C27 N9 C31 117.6(4) . .
C27 N9 Ru1 125.8(3) . .
C31 N9 Ru1 116.5(3) . .
N11 N10 C32 110.6(3) . .
N11 N10 Ru1 133.1(3) . .
C32 N10 Ru1 116.3(3) . .
N10 N11 N12 105.5(3) . .
C33 N12 N11 111.9(4) . .
C33 N12 C34 128.7(4) . .
N11 N12 C34 119.2(4) . .
F16 P1 F13 178.6(3) . .
F16 P1 F12 91.2(4) . .
F13 P1 F12 89.9(4) . .
F16 P1 F11 91.0(3) . .
F13 P1 F11 89.8(3) . .
F12 P1 F11 92.0(3) . .
F16 P1 F14 89.0(2) . .
F13 P1 F14 90.2(2) . .
F12 P1 F14 89.1(2) . .
F11 P1 F14 178.8(2) . .
F16 P1 F15 90.8(3) . .
F13 P1 F15 88.1(2) . .
F12 P1 F15 177.8(4) . .
F11 P1 F15 88.9(2) . .
F14 P1 F15 89.93(18) . .
F34 P3 F33 92.2(3) . .
F34 P3 F31 179.0(3) . .
F33 P3 F31 88.8(3) . .
F34 P3 F36 90.0(2) . .
F33 P3 F36 176.8(4) . .
F31 P3 F36 89.0(3) . .
F34 P3 F35 90.3(2) . .
F33 P3 F35 92.0(3) . .
F31 P3 F35 89.7(3) . .
F36 P3 F35 90.2(2) . .
F34 P3 F32 90.0(2) . .
F33 P3 F32 88.6(3) . .
F31 P3 F32 89.9(3) . .
F36 P3 F32 89.1(2) . .
F35 P3 F32 179.3(3) . .
N2 Ru1 N10 95.75(14) . .
N2 Ru1 N6 96.65(14) . .
N10 Ru1 N6 98.76(14) . .
N2 Ru1 N9 87.77(13) . .
N10 Ru1 N9 77.95(14) . .
N6 Ru1 N9 174.77(13) . .
N2 Ru1 N1 78.50(14) . .
N10 Ru1 N1 173.16(13) . .
N6 Ru1 N1 85.68(13) . .
N9 Ru1 N1 97.98(13) . .
N2 Ru1 N5 174.10(13) . .
N10 Ru1 N5 88.25(13) . .
N6 Ru1 N5 78.42(14) . .
N9 Ru1 N5 97.32(14) . .
N1 Ru1 N5 97.77(13) . .
C24 C25 C26 116.2(9) . .
C24 C25 H25A 108.2 . .
C26 C25 H25A 108.2 . .
C24 C25 H25B 108.2 . .
C26 C25 H25B 108.2 . .
H25A C25 H25B 107.4 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
F24A P2 F25A 91.5(18) . .
F24A P2 F23 126.4(10) . .
F25A P2 F23 101.0(6) . .
F24A P2 F22A 94.0(7) . .
F25A P2 F22A 99.2(10) . .
F23 P2 F22A 133.7(4) . .
F24A P2 F22 64.2(11) . .
F25A P2 F22 39.0(12) . .
F23 P2 F22 94.7(5) . .
F22A P2 F22 125.9(6) . .
F24A P2 F25 43.4(14) . .
F25A P2 F25 129.1(14) . .
F23 P2 F25 93.6(4) . .
F22A P2 F25 105.1(4) . .
F22 P2 F25 91.7(5) . .
F24A P2 F21 133.6(15) . .
F25A P2 F21 50.0(13) . .
F23 P2 F21 90.3(4) . .
F22A P2 F21 72.0(4) . .
F22 P2 F21 88.1(5) . .
F25 P2 F21 176.2(4) . .
F24A P2 F26 110.0(10) . .
F25A P2 F26 138.5(14) . .
F23 P2 F26 94.2(4) . .
F22A P2 F26 46.2(4) . .
F22 P2 F26 171.1(5) . .
F25 P2 F26 87.6(5) . .
F21 P2 F26 92.0(5) . .
F24A P2 F26A 93.0(16) . .
F25A P2 F26A 173.2(9) . .
F23 P2 F26A 72.2(7) . .
F22A P2 F26A 85.6(8) . .
F22 P2 F26A 140.2(10) . .
F25 P2 F26A 53.3(9) . .
F21 P2 F26A 128.1(11) . .
F26 P2 F26A 43.7(8) . .
F24A P2 F21A 168.8(16) . .
F25A P2 F21A 97.6(13) . .
F23 P2 F21A 45.3(5) . .
F22A P2 F21A 91.1(5) . .
F22 P2 F21A 120.1(7) . .
F25 P2 F21A 125.5(8) . .
F21 P2 F21A 57.6(8) . .
F26 P2 F21A 67.0(6) . .
F26A P2 F21A 77.4(12) . .
F24A P2 F23A 92.0(7) . .
F25A P2 F23A 84.6(9) . .
F23 P2 F23A 39.2(4) . .
F22A P2 F23A 172.8(5) . .
F22 P2 F23A 60.5(5) . .
F25 P2 F23A 76.8(4) . .
F21 P2 F23A 106.4(5) . .
F26 P2 F23A 127.7(5) . .
F26A P2 F23A 90.2(7) . .
F21A P2 F23A 82.3(5) . .
F24A P2 F24 54.0(9) . .
F25A P2 F24 79.9(6) . .
F23 P2 F24 178.9(3) . .
F22A P2 F24 45.4(4) . .
F22 P2 F24 86.4(5) . .
F25 P2 F24 86.4(3) . .
F21 P2 F24 89.8(3) . .
F26 P2 F24 84.7(4) . .
F26A P2 F24 106.9(7) . .
F21A P2 F24 134.1(5) . .
F23A P2 F24 141.8(4) . .
C40 C41 C40 37.0(12) 2_665 .
C40 C40 C41 96(2) 2_665 2_665
C40 C40 O2 146(4) 2_665 .
C41 C40 O2 118(3) 2_665 .
C40 C40 C41 47(2) 2_665 .
C41 C40 C41 143.0(12) 2_665 .
O2 C40 C41 99.1(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.345(5) .
C1 C2 1.385(6) .
C1 H1 0.9300 .
C2 C3 1.394(6) .
C2 H2 0.9300 .
C3 C4 1.381(6) .
C3 H3 0.9300 .
C4 C5 1.382(6) .
C4 H4 0.9300 .
C5 N1 1.370(5) .
C5 C6 1.450(6) .
C6 N2 1.362(5) .
C6 C7 1.375(6) .
C7 N4 1.338(6) .
C7 H7 0.9300 .
C8 N4 1.467(5) .
C8 C9 1.527(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.515(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.519(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.520(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.515(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N5 1.347(6) .
C14 C15 1.384(6) .
C14 H14 0.9300 .
C15 C16 1.389(7) .
C15 H15 0.9300 .
C16 C17 1.376(7) .
C16 H16 0.9300 .
C17 C18 1.389(6) .
C17 H17 0.9300 .
C18 N5 1.364(5) .
C18 C19 1.452(6) .
C19 N6 1.368(5) .
C19 C20 1.371(6) .
C20 N8 1.340(6) .
C20 H20 0.9300 .
C21 N8 1.473(6) .
C21 C22 1.504(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.539(10) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.498(11) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.398(13) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C27 N9 1.354(6) .
C27 C28 1.378(6) .
C27 H27 0.9300 .
C28 C29 1.393(7) .
C28 H28 0.9300 .
C29 C30 1.372(7) .
C29 H29 0.9300 .
C30 C31 1.387(6) .
C30 H30 0.9300 .
C31 N9 1.360(5) .
C31 C32 1.457(6) .
C32 N10 1.360(5) .
C32 C33 1.374(6) .
C33 N12 1.345(6) .
C33 H33 0.9300 .
C34 N12 1.469(6) .
C34 C35 1.524(7) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.511(7) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.529(9) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.489(9) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.547(12) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
N1 Ru1 2.089(3) .
N2 N3 1.316(5) .
N2 Ru1 2.029(3) .
N3 N4 1.348(5) .
N5 Ru1 2.090(3) .
N6 N7 1.318(5) .
N6 Ru1 2.041(4) .
N7 N8 1.352(5) .
N9 Ru1 2.089(4) .
N10 N11 1.313(5) .
N10 Ru1 2.031(3) .
N11 N12 1.349(5) .
F11 P1 1.590(4) .
F12 P1 1.581(4) .
F13 P1 1.578(4) .
F14 P1 1.596(3) .
F15 P1 1.602(4) .
F16 P1 1.571(5) .
F31 P3 1.593(5) .
F32 P3 1.630(5) .
F33 P3 1.569(4) .
F34 P3 1.563(4) .
F35 P3 1.607(5) .
F36 P3 1.596(4) .
C25 C26 1.570(14) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
P2 F24A 1.463(13) .
P2 F25A 1.482(12) .
P2 F23 1.503(6) .
P2 F22A 1.521(7) .
P2 F22 1.550(8) .
P2 F25 1.551(5) .
P2 F21 1.571(6) .
P2 F26 1.587(6) .
P2 F26A 1.609(13) .
P2 F21A 1.623(9) .
P2 F23A 1.679(8) .
P2 F24 1.707(6) .
O2 C40 1.234(16) .
C41 C40 1.23(3) 2_665
C41 C40 1.67(3) .
C40 C40 1.01(4) 2_665
C40 C41 1.23(3) 2_665
