#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/74/1517424.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_1517424
loop_
_publ_author_name
'Pal, Amlan K.'
'Serroni, Scolastica'
'Zaccheroni, Nelsi'
'Campagna, Sebastiano'
'Hanan, Garry S.'
_publ_section_title
;
 Near infra-red emitting Ru(ii) complexes of tridentate ligands:
 electrochemical and photophysical consequences of a strong donor ligand
 with large bite angles
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              4800
_journal_paper_doi               10.1039/C4SC01604A
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C41 H44 N10 Ru, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C44 H50 F12 N10 O P2 Ru'
_chemical_formula_weight         1125.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                96.6310(10)
_cell_angle_beta                 94.8820(10)
_cell_angle_gamma                106.4660(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5139(2)
_cell_length_b                   13.5117(4)
_cell_length_c                   21.1951(6)
_cell_measurement_reflns_used    9398
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      69.31
_cell_measurement_theta_min      5.46
_cell_volume                     2304.75(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69864
_diffrn_reflns_theta_full        69.67
_diffrn_reflns_theta_max         69.67
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    4.275
_exptl_absorpt_correction_T_max  0.8825
_exptl_absorpt_correction_T_min  0.4397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-AXS (Scale, Bruker-AXS)'
_exptl_crystal_colour            purple-blue
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         8591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0632P)²+1.2653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                8487
_reflns_number_total             8591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc01604a2.cif
_cod_data_source_block           amln69
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1517422--1517426.cif.
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1517424
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
Ru1 Ru 0.423303(18) 0.744983(11) 0.215121(7) 0.03160(7) Uani 1 1 d . . .
P1 P 0.28164(8) 0.15920(5) 0.13889(3) 0.04531(15) Uani 1 1 d . . .
P2 P 0.0000 0.5000 0.5000 0.0512(2) Uani 1 2 d S . .
P3 P 1.0000 0.5000 0.0000 0.04019(18) Uani 1 2 d S . .
F1 F 0.2602(2) 0.26208(11) 0.11281(8) 0.0556(4) Uani 1 1 d . . .
F2 F 0.2324(3) 0.09820(15) 0.06748(9) 0.0754(5) Uani 1 1 d . . .
F3 F 0.0939(2) 0.12725(18) 0.15048(14) 0.0928(7) Uani 1 1 d . . .
F4 F 0.3033(2) 0.05670(12) 0.16418(9) 0.0608(4) Uani 1 1 d . . .
F5 F 0.3374(3) 0.22249(15) 0.20859(8) 0.0808(6) Uani 1 1 d . . .
F6 F 0.4701(2) 0.19200(15) 0.12508(9) 0.0690(5) Uani 1 1 d . . .
F7 F 0.1880(2) 0.54898(15) 0.48802(8) 0.0649(4) Uani 1 1 d . . .
F8 F -0.0364(2) 0.42690(15) 0.43242(8) 0.0672(5) Uani 1 1 d . . .
F9 F -0.0488(2) 0.58829(15) 0.46630(9) 0.0705(5) Uani 1 1 d . . .
F10 F 0.8709(4) 0.42336(18) 0.03388(15) 0.1121(10) Uani 1 1 d . . .
F11 F 1.1502(3) 0.4784(3) 0.03814(10) 0.1143(11) Uani 1 1 d . . .
F12 F 1.0049(2) 0.58990(16) 0.05543(10) 0.0811(6) Uani 1 1 d . . .
O1 O 0.4055(4) 0.18578(19) 0.41047(15) 0.0884(8) Uani 1 1 d . C .
N1 N 0.5457(2) 0.90443(14) 0.22620(9) 0.0356(4) Uani 1 1 d . . .
N2 N 0.3730(2) 0.79040(14) 0.29873(9) 0.0364(4) Uani 1 1 d . . .
N3 N 0.2826(2) 0.60391(14) 0.23721(9) 0.0356(4) Uani 1 1 d . . .
N4 N 0.6303(2) 0.70932(15) 0.25545(9) 0.0385(4) Uani 1 1 d . B .
N5 N 0.7368(3) 0.56992(17) 0.27008(10) 0.0487(5) Uani 1 1 d . B .
N6 N 0.5829(2) 0.56926(14) 0.17413(9) 0.0370(4) Uani 1 1 d . B .
N7 N 0.4848(2) 0.69591(14) 0.12688(9) 0.0335(4) Uani 1 1 d . B .
N8 N 0.3728(2) 0.81575(14) 0.08014(8) 0.0344(4) Uani 1 1 d . B .
N9 N 0.1108(2) 0.83623(15) 0.08102(9) 0.0385(4) Uani 1 1 d . B .
N10 N 0.2211(2) 0.76805(14) 0.16494(9) 0.0351(4) Uani 1 1 d . B .
C1 C 0.5118(3) 0.95879(18) 0.27932(11) 0.0385(5) Uani 1 1 d . . .
C2 C 0.5702(3) 1.06709(19) 0.29182(12) 0.0453(5) Uani 1 1 d . . .
H2 H 0.5419 1.1037 0.3280 0.054 Uiso 1 1 calc R . .
C3 C 0.6693(3) 1.12079(19) 0.25140(13) 0.0490(6) Uani 1 1 d . . .
H3 H 0.7089 1.1948 0.2592 0.059 Uiso 1 1 calc R . .
C4 C 0.7109(3) 1.0662(2) 0.19942(12) 0.0450(5) Uani 1 1 d . . .
H4 H 0.7830 1.1017 0.1720 0.054 Uiso 1 1 calc R . .
C5 C 0.6454(3) 0.95898(18) 0.18817(11) 0.0386(5) Uani 1 1 d . . .
H5 H 0.6721 0.9219 0.1518 0.046 Uiso 1 1 calc R . .
C6 C 0.4171(3) 0.89399(18) 0.32254(11) 0.0378(5) Uani 1 1 d . . .
C7 C 0.3816(3) 0.92690(18) 0.38240(11) 0.0417(5) Uani 1 1 d . . .
H7 H 0.4133 0.9993 0.3984 0.050 Uiso 1 1 calc R . .
C8 C 0.2988(3) 0.85402(19) 0.41983(11) 0.0425(5) Uani 1 1 d . . .
C9 C 0.2608(3) 0.74755(19) 0.39468(11) 0.0409(5) Uani 1 1 d . . .
H9 H 0.2092 0.6959 0.4193 0.049 Uiso 1 1 calc R . .
C10 C 0.2981(3) 0.71783(18) 0.33474(11) 0.0383(5) Uani 1 1 d . . .
C11 C 0.2588(3) 0.61053(18) 0.30052(10) 0.0374(4) Uani 1 1 d . . .
C12 C 0.1982(3) 0.52156(19) 0.32873(12) 0.0437(5) Uani 1 1 d . . .
H12 H 0.1864 0.5274 0.3731 0.052 Uiso 1 1 calc R . .
C13 C 0.1551(3) 0.4241(2) 0.29137(13) 0.0477(6) Uani 1 1 d . . .
H13 H 0.1183 0.3624 0.3102 0.057 Uiso 1 1 calc R . .
C14 C 0.1666(3) 0.4183(2) 0.22612(13) 0.0457(5) Uani 1 1 d . . .
H14 H 0.1311 0.3528 0.1992 0.055 Uiso 1 1 calc R . .
C15 C 0.2304(3) 0.50910(17) 0.20096(11) 0.0384(5) Uani 1 1 d . . .
H15 H 0.2377 0.5046 0.1563 0.046 Uiso 1 1 calc R . .
C16 C 0.2452(3) 0.8861(2) 0.48148(11) 0.0456(5) Uani 1 1 d . . .
C17 C 0.2337(4) 0.9862(2) 0.49784(13) 0.0524(6) Uani 1 1 d . . .
H17 H 0.2738 1.0381 0.4716 0.063 Uiso 1 1 calc R . .
C18 C 0.1642(4) 1.0111(2) 0.55210(13) 0.0568(7) Uani 1 1 d . . .
H18 H 0.1585 1.0802 0.5623 0.068 Uiso 1 1 calc R . .
C19 C 0.1030(3) 0.9390(2) 0.59179(12) 0.0524(6) Uani 1 1 d . . .
C20 C 0.1258(4) 0.8415(2) 0.57741(14) 0.0651(8) Uani 1 1 d . . .
H20 H 0.0919 0.7910 0.6051 0.078 Uiso 1 1 calc R . .
C21 C 0.1966(4) 0.8157(2) 0.52378(13) 0.0597(7) Uani 1 1 d . . .
H21 H 0.2121 0.7486 0.5159 0.072 Uiso 1 1 calc R . .
C22 C 0.0164(4) 0.9629(3) 0.64851(14) 0.0648(8) Uani 1 1 d . . .
H22A H 0.0973 0.9887 0.6869 0.097 Uiso 1 1 calc R . .
H22B H -0.0669 0.8994 0.6551 0.097 Uiso 1 1 calc R . .
H22C H -0.0372 1.0163 0.6403 0.097 Uiso 1 1 calc R . .
C23 C 0.7253(3) 0.7669(2) 0.31609(12) 0.0478(6) Uani 1 1 d . . .
H23A H 0.6730 0.8187 0.3342 0.057 Uiso 1 1 calc R A 1
H23B H 0.8390 0.8044 0.3090 0.057 Uiso 1 1 calc R A 1
C24A C 0.7295(6) 0.6901(4) 0.3614(2) 0.0509(10) Uani 0.58 1 d P B 1
H24A H 0.7985 0.7278 0.4017 0.061 Uiso 0.58 1 calc PR B 1
H24B H 0.6162 0.6593 0.3716 0.061 Uiso 0.58 1 calc PR B 1
C24B C 0.8483(7) 0.7304(5) 0.3469(3) 0.0440(13) Uani 0.42 1 d P B 2
H24C H 0.8679 0.7582 0.3931 0.053 Uiso 0.42 1 calc PR B 2
H24D H 0.9530 0.7556 0.3285 0.053 Uiso 0.42 1 calc PR B 2
C25 C 0.7915(4) 0.6088(2) 0.33777(14) 0.0595(7) Uani 1 1 d . . .
H25A H 0.7561 0.5504 0.3627 0.071 Uiso 1 1 calc R B 1
H25B H 0.9136 0.6341 0.3444 0.071 Uiso 1 1 calc R B 1
C26 C 0.7990(4) 0.4852(2) 0.24540(15) 0.0615(7) Uani 1 1 d . . .
H26A H 0.7624 0.4268 0.2702 0.074 Uiso 1 1 calc R B .
H26B H 0.9212 0.5096 0.2521 0.074 Uiso 1 1 calc R . .
C27 C 0.7428(3) 0.4455(2) 0.17555(14) 0.0523(6) Uani 1 1 d . B .
H27A H 0.7379 0.3711 0.1662 0.063 Uiso 1 1 calc R . .
H27B H 0.8212 0.4857 0.1492 0.063 Uiso 1 1 calc R . .
C28 C 0.5737(3) 0.45813(18) 0.16006(13) 0.0449(5) Uani 1 1 d . . .
H28A H 0.5332 0.4321 0.1143 0.054 Uiso 1 1 calc R B .
H28B H 0.4954 0.4168 0.1860 0.054 Uiso 1 1 calc R . .
C29 C 0.6528(3) 0.61990(18) 0.23489(11) 0.0382(5) Uani 1 1 d . . .
C30 C 0.5679(3) 0.62346(17) 0.12164(10) 0.0354(4) Uani 1 1 d . . .
C31 C 0.6337(3) 0.59899(18) 0.06697(11) 0.0412(5) Uani 1 1 d . B .
H31 H 0.6941 0.5496 0.0652 0.049 Uiso 1 1 calc R . .
C32 C 0.6101(3) 0.64760(19) 0.01469(11) 0.0420(5) Uani 1 1 d . . .
H32 H 0.6568 0.6331 -0.0232 0.050 Uiso 1 1 calc R B .
C33 C 0.5187(3) 0.71730(18) 0.01739(11) 0.0407(5) Uani 1 1 d . B .
H33 H 0.4976 0.7487 -0.0190 0.049 Uiso 1 1 calc R . .
C34 C 0.4581(3) 0.74080(16) 0.07437(10) 0.0343(4) Uani 1 1 d . . .
C35 C 0.3926(3) 0.89083(18) 0.03402(11) 0.0408(5) Uani 1 1 d . . .
H35A H 0.4968 0.8968 0.0152 0.049 Uiso 1 1 calc R B .
H35B H 0.3973 0.9605 0.0560 0.049 Uiso 1 1 calc R . .
C36 C 0.2469(3) 0.8528(2) -0.01834(12) 0.0487(6) Uani 1 1 d . B .
H36A H 0.2582 0.9020 -0.0501 0.058 Uiso 1 1 calc R . .
H36B H 0.2427 0.7834 -0.0407 0.058 Uiso 1 1 calc R . .
C37 C 0.0907(3) 0.8460(2) 0.01260(12) 0.0473(5) Uani 1 1 d . . .
H37A H 0.0569 0.9092 0.0076 0.057 Uiso 1 1 calc R B .
H37B H 0.0013 0.7849 -0.0100 0.057 Uiso 1 1 calc R . .
C38 C -0.0248(3) 0.8546(2) 0.11447(13) 0.0452(5) Uani 1 1 d . . .
H38A H -0.1306 0.8047 0.0936 0.054 Uiso 1 1 calc R B .
H38B H -0.0304 0.9260 0.1110 0.054 Uiso 1 1 calc R . .
C39 C -0.0020(3) 0.8422(2) 0.18415(12) 0.0447(5) Uani 1 1 d . B .
H39A H -0.1083 0.8316 0.2020 0.054 Uiso 1 1 calc R . .
H39B H 0.0786 0.9057 0.2087 0.054 Uiso 1 1 calc R . .
C40 C 0.0604(3) 0.74851(18) 0.18905(11) 0.0391(5) Uani 1 1 d . . .
H40A H 0.0715 0.7365 0.2342 0.047 Uiso 1 1 calc R B .
H40B H -0.0190 0.6855 0.1636 0.047 Uiso 1 1 calc R . .
C41 C 0.2295(3) 0.80393(16) 0.11040(10) 0.0341(4) Uani 1 1 d . . .
C42 C 0.5136(7) 0.3462(4) 0.3749(3) 0.122(2) Uani 1 1 d . C .
H42A H 0.6325 0.3555 0.3822 0.183 Uiso 1 1 calc R . .
H42B H 0.4936 0.4142 0.3825 0.183 Uiso 1 1 calc R . .
H42C H 0.4711 0.3137 0.3307 0.183 Uiso 1 1 calc R . .
C43 C 0.4270(4) 0.2771(3) 0.4203(2) 0.0795(10) Uani 1 1 d . . .
C44A C 0.3970(16) 0.3127(10) 0.4946(6) 0.111(4) Uani 0.57 1 d P C 1
H44A H 0.3012 0.3394 0.4939 0.167 Uiso 0.57 1 calc PR C 1
H44B H 0.4951 0.3676 0.5162 0.167 Uiso 0.57 1 calc PR C 1
H44C H 0.3771 0.2525 0.5177 0.167 Uiso 0.57 1 calc PR C 1
C44B C 0.364(2) 0.3379(13) 0.4634(7) 0.102(4) Uani 0.43 1 d P C 2
H44D H 0.2977 0.3730 0.4396 0.153 Uiso 0.43 1 calc PR C 2
H44E H 0.4561 0.3903 0.4907 0.153 Uiso 0.43 1 calc PR C 2
H44F H 0.2957 0.2932 0.4900 0.153 Uiso 0.43 1 calc PR C 2
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 3.2960 '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
N2 Ru1 N10 95.57(7) . .
N2 Ru1 N7 178.06(7) . .
N10 Ru1 N7 86.36(7) . .
N2 Ru1 N3 79.86(7) . .
N10 Ru1 N3 91.95(7) . .
N7 Ru1 N3 100.31(7) . .
N2 Ru1 N1 79.03(7) . .
N10 Ru1 N1 90.37(7) . .
N7 Ru1 N1 100.78(7) . .
N3 Ru1 N1 158.89(8) . .
N2 Ru1 N4 91.37(8) . .
N10 Ru1 N4 172.68(7) . .
N7 Ru1 N4 86.71(7) . .
N3 Ru1 N4 86.99(7) . .
N1 Ru1 N4 93.23(7) . .
F5 P1 F3 91.82(15) . .
F5 P1 F4 90.57(10) . .
F3 P1 F4 90.79(10) . .
F5 P1 F2 177.53(14) . .
F3 P1 F2 90.44(14) . .
F4 P1 F2 90.37(10) . .
F5 P1 F6 89.47(13) . .
F3 P1 F6 178.33(13) . .
F4 P1 F6 90.25(10) . .
F2 P1 F6 88.24(12) . .
F5 P1 F1 89.88(9) . .
F3 P1 F1 89.44(10) . .
F4 P1 F1 179.49(10) . .
F2 P1 F1 89.17(9) . .
F6 P1 F1 89.50(10) . .
F9 P2 F9 179.999(1) 2_566 .
F9 P2 F8 89.81(10) 2_566 2_566
F9 P2 F8 90.19(10) . 2_566
F9 P2 F8 90.19(10) 2_566 .
F9 P2 F8 89.81(10) . .
F8 P2 F8 179.998(1) 2_566 .
F9 P2 F7 90.45(10) 2_566 .
F9 P2 F7 89.55(10) . .
F8 P2 F7 89.76(9) 2_566 .
F8 P2 F7 90.24(9) . .
F9 P2 F7 89.55(10) 2_566 2_566
F9 P2 F7 90.45(10) . 2_566
F8 P2 F7 90.24(9) 2_566 2_566
F8 P2 F7 89.76(9) . 2_566
F7 P2 F7 180.0 . 2_566
F10 P3 F10 179.998(1) . 2_765
F10 P3 F11 92.81(18) . .
F10 P3 F11 87.19(18) 2_765 .
F10 P3 F11 87.19(18) . 2_765
F10 P3 F11 92.81(18) 2_765 2_765
F11 P3 F11 179.998(1) . 2_765
F10 P3 F12 91.81(12) . 2_765
F10 P3 F12 88.18(12) 2_765 2_765
F11 P3 F12 90.15(12) . 2_765
F11 P3 F12 89.85(12) 2_765 2_765
F10 P3 F12 88.19(12) . .
F10 P3 F12 91.81(12) 2_765 .
F11 P3 F12 89.85(12) . .
F11 P3 F12 90.15(12) 2_765 .
F12 P3 F12 180.0 2_765 .
C5 N1 C1 117.67(19) . .
C5 N1 Ru1 129.39(15) . .
C1 N1 Ru1 112.90(15) . .
C10 N2 C6 120.1(2) . .
C10 N2 Ru1 119.32(15) . .
C6 N2 Ru1 120.50(15) . .
C15 N3 C11 118.19(19) . .
C15 N3 Ru1 129.52(15) . .
C11 N3 Ru1 111.85(14) . .
C29 N4 C23 117.4(2) . .
C29 N4 Ru1 118.89(15) . .
C23 N4 Ru1 121.76(16) . .
C29 N5 C26 125.9(2) . .
C29 N5 C25 119.9(2) . .
C26 N5 C25 113.8(2) . .
C29 N6 C30 122.62(18) . .
C29 N6 C28 116.75(19) . .
C30 N6 C28 117.80(18) . .
C34 N7 C30 117.99(18) . .
C34 N7 Ru1 121.87(14) . .
C30 N7 Ru1 119.86(14) . .
C34 N8 C41 123.90(17) . .
C34 N8 C35 118.37(18) . .
C41 N8 C35 113.94(18) . .
C41 N9 C38 121.43(19) . .
C41 N9 C37 125.2(2) . .
C38 N9 C37 113.01(19) . .
C41 N10 C40 115.53(18) . .
C41 N10 Ru1 122.02(15) . .
C40 N10 Ru1 122.42(14) . .
N1 C1 C2 121.4(2) . .
N1 C1 C6 115.04(19) . .
C2 C1 C6 123.5(2) . .
C3 C2 C1 119.5(2) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 119.5(2) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 118.6(2) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
N1 C5 C4 123.3(2) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
N2 C6 C7 120.7(2) . .
N2 C6 C1 111.75(19) . .
C7 C6 C1 127.4(2) . .
C6 C7 C8 120.5(2) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C9 117.1(2) . .
C7 C8 C16 122.2(2) . .
C9 C8 C16 120.5(2) . .
C10 C9 C8 120.6(2) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
N2 C10 C9 120.8(2) . .
N2 C10 C11 112.04(19) . .
C9 C10 C11 127.1(2) . .
N3 C11 C12 121.4(2) . .
N3 C11 C10 114.90(19) . .
C12 C11 C10 123.7(2) . .
C13 C12 C11 119.3(2) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C14 C13 C12 119.0(2) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C15 C14 C13 119.1(2) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
N3 C15 C14 122.7(2) . .
N3 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
C21 C16 C17 117.4(2) . .
C21 C16 C8 121.1(2) . .
C17 C16 C8 121.5(2) . .
C18 C17 C16 120.6(3) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C19 C18 C17 122.4(3) . .
C19 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C18 C19 C20 116.4(2) . .
C18 C19 C22 122.9(3) . .
C20 C19 C22 120.7(3) . .
C21 C20 C19 121.9(3) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C16 C21 C20 121.1(3) . .
C16 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24B C23 N4 120.0(3) . .
C24B C23 C24A 43.9(3) . .
N4 C23 C24A 108.1(3) . .
C24B C23 H23A 128.3 . .
N4 C23 H23A 110.1 . .
C24A C23 H23A 110.1 . .
C24B C23 H23B 66.4 . .
N4 C23 H23B 110.1 . .
C24A C23 H23B 110.1 . .
H23A C23 H23B 108.4 . .
C25 C24A C23 114.2(4) . .
C25 C24A H24A 108.7 . .
C23 C24A H24A 108.7 . .
C25 C24A H24B 108.7 . .
C23 C24A H24B 108.7 . .
H24A C24A H24B 107.6 . .
C23 C24B C25 109.9(4) . .
C23 C24B H24C 109.7 . .
C25 C24B H24C 109.7 . .
C23 C24B H24D 109.7 . .
C25 C24B H24D 109.7 . .
H24C C24B H24D 108.2 . .
C24A C25 N5 113.4(3) . .
C24A C25 C24B 42.8(3) . .
N5 C25 C24B 108.6(3) . .
C24A C25 H25A 108.9 . .
N5 C25 H25A 108.9 . .
C24B C25 H25A 140.4 . .
C24A C25 H25B 108.9 . .
N5 C25 H25B 108.9 . .
C24B C25 H25B 71.0 . .
H25A C25 H25B 107.7 . .
N5 C26 C27 113.6(2) . .
N5 C26 H26A 108.8 . .
C27 C26 H26A 108.8 . .
N5 C26 H26B 108.8 . .
C27 C26 H26B 108.8 . .
H26A C26 H26B 107.7 . .
C26 C27 C28 108.0(2) . .
C26 C27 H27A 110.1 . .
C28 C27 H27A 110.1 . .
C26 C27 H27B 110.1 . .
C28 C27 H27B 110.1 . .
H27A C27 H27B 108.4 . .
N6 C28 C27 109.5(2) . .
N6 C28 H28A 109.8 . .
C27 C28 H28A 109.8 . .
N6 C28 H28B 109.8 . .
C27 C28 H28B 109.8 . .
H28A C28 H28B 108.2 . .
N4 C29 N5 124.3(2) . .
N4 C29 N6 119.5(2) . .
N5 C29 N6 116.2(2) . .
N7 C30 C31 122.7(2) . .
N7 C30 N6 118.38(19) . .
C31 C30 N6 118.9(2) . .
C30 C31 C32 118.6(2) . .
C30 C31 H31 120.7 . .
C32 C31 H31 120.7 . .
C31 C32 C33 120.0(2) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C34 118.8(2) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
N7 C34 C33 121.7(2) . .
N7 C34 N8 117.73(18) . .
C33 C34 N8 120.52(19) . .
N8 C35 C36 108.76(19) . .
N8 C35 H35A 109.9 . .
C36 C35 H35A 109.9 . .
N8 C35 H35B 109.9 . .
C36 C35 H35B 109.9 . .
H35A C35 H35B 108.3 . .
C37 C36 C35 108.1(2) . .
C37 C36 H36A 110.1 . .
C35 C36 H36A 110.1 . .
C37 C36 H36B 110.1 . .
C35 C36 H36B 110.1 . .
H36A C36 H36B 108.4 . .
N9 C37 C36 113.0(2) . .
N9 C37 H37A 109.0 . .
C36 C37 H37A 109.0 . .
N9 C37 H37B 109.0 . .
C36 C37 H37B 109.0 . .
H37A C37 H37B 107.8 . .
N9 C38 C39 111.68(19) . .
N9 C38 H38A 109.3 . .
C39 C38 H38A 109.3 . .
N9 C38 H38B 109.3 . .
C39 C38 H38B 109.3 . .
H38A C38 H38B 107.9 . .
C38 C39 C40 108.2(2) . .
C38 C39 H39A 110.1 . .
C40 C39 H39A 110.1 . .
C38 C39 H39B 110.1 . .
C40 C39 H39B 110.1 . .
H39A C39 H39B 108.4 . .
N10 C40 C39 109.02(18) . .
N10 C40 H40A 109.9 . .
C39 C40 H40A 109.9 . .
N10 C40 H40B 109.9 . .
C39 C40 H40B 109.9 . .
H40A C40 H40B 108.3 . .
N10 C41 N9 124.3(2) . .
N10 C41 N8 119.99(19) . .
N9 C41 N8 115.63(19) . .
C43 C42 H42A 109.5 . .
C43 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C43 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O1 C43 C44B 131.4(8) . .
O1 C43 C42 120.1(4) . .
C44B C43 C42 107.7(7) . .
O1 C43 C44A 110.4(6) . .
C44B C43 C44A 30.4(6) . .
C42 C43 C44A 127.5(6) . .
C43 C44A H44A 109.5 . .
C43 C44A H44B 109.5 . .
C43 C44A H44C 109.5 . .
C43 C44B H44D 109.5 . .
C43 C44B H44E 109.5 . .
H44D C44B H44E 109.5 . .
C43 C44B H44F 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 1.9307(19) .
Ru1 N10 2.0639(18) .
Ru1 N7 2.0707(18) .
Ru1 N3 2.0722(19) .
Ru1 N1 2.0859(19) .
Ru1 N4 2.0947(19) .
P1 F5 1.5805(19) .
P1 F3 1.582(2) .
P1 F4 1.5933(16) .
P1 F2 1.5981(18) .
P1 F6 1.6011(18) .
P1 F1 1.6047(16) .
P2 F9 1.5916(18) 2_566
P2 F9 1.5917(18) .
P2 F8 1.5961(17) 2_566
P2 F8 1.5961(17) .
P2 F7 1.6038(17) .
P2 F7 1.6038(17) 2_566
P3 F10 1.568(2) .
P3 F10 1.568(2) 2_765
P3 F11 1.570(2) .
P3 F11 1.570(2) 2_765
P3 F12 1.5784(15) 2_765
P3 F12 1.5784(15) .
O1 C43 1.185(4) .
N1 C5 1.347(3) .
N1 C1 1.369(3) .
N2 C10 1.361(3) .
N2 C6 1.364(3) .
N3 C15 1.349(3) .
N3 C11 1.371(3) .
N4 C29 1.308(3) .
N4 C23 1.465(3) .
N5 C29 1.350(3) .
N5 C26 1.456(3) .
N5 C25 1.458(4) .
N6 C29 1.384(3) .
N6 C30 1.417(3) .
N6 C28 1.475(3) .
N7 C34 1.360(3) .
N7 C30 1.361(3) .
N8 C34 1.404(3) .
N8 C41 1.404(3) .
N8 C35 1.474(3) .
N9 C41 1.343(3) .
N9 C38 1.469(3) .
N9 C37 1.471(3) .
N10 C41 1.304(3) .
N10 C40 1.466(3) .
C1 C2 1.391(3) .
C1 C6 1.472(3) .
C2 C3 1.375(4) .
C2 H2 0.9500 .
C3 C4 1.382(4) .
C3 H3 0.9500 .
C4 C5 1.380(3) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.382(3) .
C7 C8 1.407(3) .
C7 H7 0.9500 .
C8 C9 1.410(3) .
C8 C16 1.478(3) .
C9 C10 1.378(3) .
C9 H9 0.9500 .
C10 C11 1.477(3) .
C11 C12 1.391(3) .
C12 C13 1.390(4) .
C12 H12 0.9500 .
C13 C14 1.389(4) .
C13 H13 0.9500 .
C14 C15 1.381(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C21 1.384(4) .
C16 C17 1.390(4) .
C17 C18 1.387(4) .
C17 H17 0.9500 .
C18 C19 1.380(4) .
C18 H18 0.9500 .
C19 C20 1.388(4) .
C19 C22 1.513(4) .
C20 C21 1.386(4) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24B 1.419(6) .
C23 C24A 1.498(5) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24A C25 1.408(6) .
C24A H24A 0.9900 .
C24A H24B 0.9900 .
C24B C25 1.560(7) .
C24B H24C 0.9900 .
C24B H24D 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.503(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.510(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C30 C31 1.376(3) .
C31 C32 1.380(3) .
C31 H31 0.9500 .
C32 C33 1.381(3) .
C32 H32 0.9500 .
C33 C34 1.392(3) .
C33 H33 0.9500 .
C35 C36 1.519(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.517(4) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.508(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.516(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C42 C43 1.509(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44B 1.397(14) .
C43 C44A 1.656(13) .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
C44B H44D 0.9800 .
C44B H44E 0.9800 .
C44B H44F 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
N2 Ru1 N1 C5 174.4(2)
N10 Ru1 N1 C5 -90.03(19)
N7 Ru1 N1 C5 -3.7(2)
N3 Ru1 N1 C5 173.61(19)
N4 Ru1 N1 C5 83.60(19)
N2 Ru1 N1 C1 -7.95(15)
N10 Ru1 N1 C1 87.65(15)
N7 Ru1 N1 C1 174.02(15)
N3 Ru1 N1 C1 -8.7(3)
N4 Ru1 N1 C1 -98.72(15)
N10 Ru1 N2 C10 99.47(17)
N3 Ru1 N2 C10 8.49(17)
N1 Ru1 N2 C10 -171.23(18)
N4 Ru1 N2 C10 -78.21(17)
N10 Ru1 N2 C6 -82.78(17)
N3 Ru1 N2 C6 -173.77(18)
N1 Ru1 N2 C6 6.51(16)
N4 Ru1 N2 C6 99.54(17)
N2 Ru1 N3 C15 175.2(2)
N10 Ru1 N3 C15 79.92(19)
N7 Ru1 N3 C15 -6.7(2)
N1 Ru1 N3 C15 175.99(19)
N4 Ru1 N3 C15 -92.8(2)
N2 Ru1 N3 C11 -12.70(15)
N10 Ru1 N3 C11 -108.01(15)
N7 Ru1 N3 C11 165.33(15)
N1 Ru1 N3 C11 -11.9(3)
N4 Ru1 N3 C11 79.23(15)
N2 Ru1 N4 C29 133.22(18)
N7 Ru1 N4 C29 -47.07(18)
N3 Ru1 N4 C29 53.45(18)
N1 Ru1 N4 C29 -147.69(18)
N2 Ru1 N4 C23 -30.50(19)
N7 Ru1 N4 C23 149.21(19)
N3 Ru1 N4 C23 -110.27(18)
N1 Ru1 N4 C23 48.58(19)
N3 Ru1 N7 C34 127.63(16)
N1 Ru1 N7 C34 -53.37(17)
N4 Ru1 N7 C34 -146.03(17)
N2 Ru1 N7 C30 36(2)
N10 Ru1 N7 C30 -149.86(16)
N3 Ru1 N7 C30 -58.54(17)
N1 Ru1 N7 C30 120.46(16)
N4 Ru1 N7 C30 27.80(16)
N2 Ru1 N10 C41 142.06(17)
N7 Ru1 N10 C41 -37.73(17)
N3 Ru1 N10 C41 -137.94(17)
N1 Ru1 N10 C41 63.05(17)
N2 Ru1 N10 C40 -35.92(17)
N7 Ru1 N10 C40 144.29(17)
N3 Ru1 N10 C40 44.08(17)
N1 Ru1 N10 C40 -114.93(17)
C5 N1 C1 C2 3.7(3)
Ru1 N1 C1 C2 -174.30(18)
C5 N1 C1 C6 -173.68(19)
Ru1 N1 C1 C6 8.3(2)
N1 C1 C2 C3 -2.5(4)
C6 C1 C2 C3 174.6(2)
C1 C2 C3 C4 -0.8(4)
C2 C3 C4 C5 2.7(4)
C1 N1 C5 C4 -1.6(3)
Ru1 N1 C5 C4 175.95(17)
C3 C4 C5 N1 -1.5(4)
C10 N2 C6 C7 -2.2(3)
Ru1 N2 C6 C7 -179.92(17)
C10 N2 C6 C1 173.90(19)
Ru1 N2 C6 C1 -3.8(3)
N1 C1 C6 N2 -3.4(3)
C2 C1 C6 N2 179.3(2)
N1 C1 C6 C7 172.3(2)
C2 C1 C6 C7 -5.0(4)
N2 C6 C7 C8 -0.2(4)
C1 C6 C7 C8 -175.6(2)
C6 C7 C8 C9 2.5(4)
C6 C7 C8 C16 -174.4(2)
C7 C8 C9 C10 -2.6(4)
C16 C8 C9 C10 174.4(2)
C6 N2 C10 C9 2.1(3)
Ru1 N2 C10 C9 179.82(17)
C6 N2 C10 C11 179.47(19)
Ru1 N2 C10 C11 -2.8(3)
C8 C9 C10 N2 0.4(4)
C8 C9 C10 C11 -176.6(2)
C15 N3 C11 C12 6.5(3)
Ru1 N3 C11 C12 -166.52(18)
C15 N3 C11 C10 -171.98(19)
Ru1 N3 C11 C10 15.0(2)
N2 C10 C11 N3 -8.6(3)
C9 C10 C11 N3 168.6(2)
N2 C10 C11 C12 172.9(2)
C9 C10 C11 C12 -9.9(4)
N3 C11 C12 C13 -2.5(4)
C10 C11 C12 C13 175.9(2)
C11 C12 C13 C14 -2.9(4)
C12 C13 C14 C15 4.1(4)
C11 N3 C15 C14 -5.4(3)
Ru1 N3 C15 C14 166.27(18)
C13 C14 C15 N3 0.1(4)
C7 C8 C16 C21 -166.0(3)
C9 C8 C16 C21 17.2(4)
C7 C8 C16 C17 17.2(4)
C9 C8 C16 C17 -159.6(3)
C21 C16 C17 C18 -4.8(4)
C8 C16 C17 C18 172.0(3)
C16 C17 C18 C19 -0.4(5)
C17 C18 C19 C20 4.8(5)
C17 C18 C19 C22 -175.7(3)
C18 C19 C20 C21 -4.0(5)
C22 C19 C20 C21 176.4(3)
C17 C16 C21 C20 5.6(5)
C8 C16 C21 C20 -171.3(3)
C19 C20 C21 C16 -1.2(5)
C29 N4 C23 C24B 6.2(4)
Ru1 N4 C23 C24B 170.2(3)
C29 N4 C23 C24A -40.4(3)
Ru1 N4 C23 C24A 123.6(3)
C24B C23 C24A C25 -59.3(5)
N4 C23 C24A C25 55.5(4)
N4 C23 C24B C25 -36.4(5)
C24A C23 C24B C25 48.8(4)
C23 C24A C25 N5 -39.7(5)
C23 C24A C25 C24B 52.9(4)
C29 N5 C25 C24A 7.8(4)
C26 N5 C25 C24A -179.5(3)
C29 N5 C25 C24B -37.9(4)
C26 N5 C25 C24B 134.8(3)
C23 C24B C25 C24A -54.8(4)
C23 C24B C25 N5 49.8(5)
C29 N5 C26 C27 -7.6(4)
C25 N5 C26 C27 -179.8(3)
N5 C26 C27 C28 -31.4(4)
C29 N6 C28 C27 -53.3(3)
C30 N6 C28 C27 108.1(2)
C26 C27 C28 N6 59.8(3)
C23 N4 C29 N5 10.8(3)
Ru1 N4 C29 N5 -153.60(19)
C23 N4 C29 N6 -171.5(2)
Ru1 N4 C29 N6 24.1(3)
C26 N5 C29 N4 -164.2(3)
C25 N5 C29 N4 7.6(4)
C26 N5 C29 N6 18.1(4)
C25 N5 C29 N6 -170.1(2)
C30 N6 C29 N4 35.5(3)
C28 N6 C29 N4 -164.0(2)
C30 N6 C29 N5 -146.6(2)
C28 N6 C29 N5 13.9(3)
C34 N7 C30 C31 4.0(3)
Ru1 N7 C30 C31 -170.08(17)
C34 N7 C30 N6 -174.21(19)
Ru1 N7 C30 N6 11.7(3)
C29 N6 C30 N7 -56.8(3)
C28 N6 C30 N7 142.9(2)
C29 N6 C30 C31 124.9(2)
C28 N6 C30 C31 -35.4(3)
N7 C30 C31 C32 -2.0(3)
N6 C30 C31 C32 176.2(2)
C30 C31 C32 C33 -1.5(4)
C31 C32 C33 C34 2.9(4)
C30 N7 C34 C33 -2.5(3)
Ru1 N7 C34 C33 171.44(16)
C30 N7 C34 N8 -179.75(18)
Ru1 N7 C34 N8 -5.8(3)
C32 C33 C34 N7 -0.9(3)
C32 C33 C34 N8 176.3(2)
C41 N8 C34 N7 -44.7(3)
C35 N8 C34 N7 158.62(19)
C41 N8 C34 C33 138.0(2)
C35 N8 C34 C33 -18.7(3)
C34 N8 C35 C36 98.1(2)
C41 N8 C35 C36 -60.9(2)
N8 C35 C36 C37 60.1(3)
C41 N9 C37 C36 -20.1(3)
C38 N9 C37 C36 166.3(2)
C35 C36 C37 N9 -22.5(3)
C41 N9 C38 C39 5.1(3)
C37 N9 C38 C39 179.0(2)
N9 C38 C39 C40 -41.0(3)
C41 N10 C40 C39 -47.2(3)
Ru1 N10 C40 C39 130.86(17)
C38 C39 C40 N10 62.2(2)
C40 N10 C41 N9 9.4(3)
Ru1 N10 C41 N9 -168.70(16)
C40 N10 C41 N8 -173.88(18)
Ru1 N10 C41 N8 8.0(3)
C38 N9 C41 N10 13.2(3)
C37 N9 C41 N10 -160.0(2)
C38 N9 C41 N8 -163.69(19)
C37 N9 C41 N8 23.2(3)
C34 N8 C41 N10 44.2(3)
C35 N8 C41 N10 -158.21(19)
C34 N8 C41 N9 -138.9(2)
C35 N8 C41 N9 18.8(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139044064
