#------------------------------------------------------------------------------
#$Date: 2023-12-12 11:56:26 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/26/4312692.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_4312692
loop_
_publ_author_name
'Cristina Sens'
'Montserrat Rodríguez'
'Isabel Romero'
'Antoni Llobet'
'Teodor Parella'
'Jordi Benet-Buchholz'
_publ_contact_author
;
    Dr. Benet-Buchholz, Jordi
    Bayer Industry Services    
    Analytics X-Ray Laboratory
    Geb. Q18, Raum 490
    BAYER AG
    D-51368 Leverkusen, Germany
;
_publ_contact_author_email       jordi.benet-buchholz.jb@bayerindustry.de
_publ_contact_author_fax         '049 214 30 50677'
_publ_contact_author_phone       '049 214 30 65852'
_publ_section_title
;
 Synthesis, Structure, and Acid-Base and Redox Properties of a Family of
 New Ru(II) Isomeric Complexes Containing the Trpy and the Dinucleating
 Hbpp Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8385
_journal_page_last               8394
_journal_paper_doi               10.1021/ic0346836
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C28 H22 Cl2 F6 N7 O4.63 P Ru'
_chemical_formula_weight         847.47
_chemical_name_common            Out-[RuII(Cl)(H2bpp)(trpy)](PF6)(Cl)
_chemical_name_systematic
; 
 Out-(chloro)(2,2':6',2"-terpyridine)(3(2-pyridylium),
 5(2-pyridyl)pyrazole)Ruthenium chloride and hexafluorophosphate 
;
_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                91.277(6)
_cell_angle_beta                 92.076(8)
_cell_angle_gamma                101.509(6)
_cell_formula_units_Z            2
_cell_length_a                   8.7598(13)
_cell_length_b                   14.059(2)
_cell_length_c                   20.349(3)
_cell_measurement_reflns_used    6322
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      1.48
_cell_volume                     2452.9(6)
_computing_cell_refinement       'Bruker SAINT program Vers. 5.0'
_computing_data_collection       'Bruker SMART CCD area detector system'
_computing_data_reduction        'Bruker SAINT program Vers. 5.0'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            'Smart 1000 CCD area detector'
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'four-circle diffractometer Bruker P4'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans,
 in omega at 0.3 deg scan width, three runs with 98, 67 and 67 frames, phi=0 deg
 in phi at 0.3 deg scan width, two runs with 1207 frames, omega=-32 deg
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1288
_diffrn_reflns_av_sigmaI/netI    0.2778
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11597
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.48
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           250
_diffrn_source_power             45
_diffrn_source_size              '10 mm x 0.5 mm fine focus'
_diffrn_source_type              'MACScience Co. M18X-HF'
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.693965
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red/brown
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             846
_exptl_crystal_preparation
;
 Slow evaporation of dichlormethane at room temperature
;
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1851
_refine_ls_R_factor_gt           0.0828
_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)+(0.1078P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2445
_reflns_number_gt                2673
_reflns_number_total             6322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0346836si20031001_115428_1.cif
_cod_data_source_block           outclc1g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_diffrn_measurement_specimen_suppport' was replaced with
'_diffrn_measurement_specimen_support' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        2453.0(6)
_cod_database_code               4312692
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 0.81924(15) 0.51599(9) 0.17111(6) 0.0285(4) Uani 1 1 d . . .
Cl1 Cl 0.8632(4) 0.4143(2) 0.08113(16) 0.0344(9) Uani 1 1 d . . .
N1 N 0.9485(13) 0.6435(7) 0.1348(5) 0.028(3) Uani 1 1 d . . .
C1 C 0.9657(16) 0.7239(10) 0.1722(6) 0.028(3) Uani 1 1 d . . .
N2 N 0.8108(13) 0.6154(7) 0.2413(5) 0.024(3) Uani 1 1 d . . .
C2 C 1.050(2) 0.8116(11) 0.1549(7) 0.048(4) Uani 1 1 d . . .
H2A H 1.0615 0.8667 0.1840 0.058 Uiso 1 1 calc R . .
N3 N 0.7617(12) 0.6131(7) 0.3025(5) 0.028(3) Uani 1 1 d . . .
H3B H 0.7067 0.5613 0.3200 0.034 Uiso 1 1 calc R . .
C3 C 1.116(2) 0.8186(11) 0.0953(7) 0.054(5) Uani 1 1 d . . .
H3A H 1.1735 0.8793 0.0821 0.064 Uiso 1 1 calc R . .
N4 N 0.6827(13) 0.6512(8) 0.4363(5) 0.034(3) Uani 1 1 d . . .
H4B H 0.6534 0.5934 0.4170 0.041 Uiso 1 1 calc R . .
C4 C 1.101(2) 0.7395(11) 0.0547(7) 0.054(5) Uani 1 1 d . . .
H4A H 1.1481 0.7437 0.0133 0.064 Uiso 1 1 calc R . .
N5 N 0.9881(14) 0.4717(8) 0.2272(5) 0.032(3) Uani 1 1 d . . .
C5 C 1.0154(18) 0.6526(10) 0.0747(6) 0.041(4) Uani 1 1 d . . .
H5A H 1.0023 0.5972 0.0459 0.049 Uiso 1 1 calc R . .
N6 N 0.6936(14) 0.3999(8) 0.2101(5) 0.032(3) Uani 1 1 d . . .
C6 C 0.8937(16) 0.7060(10) 0.2338(6) 0.030(3) Uani 1 1 d . . .
N7 N 0.6033(14) 0.5183(9) 0.1300(5) 0.034(3) Uani 1 1 d . . .
C8 C 0.8073(16) 0.7012(10) 0.3347(6) 0.033(4) Uani 1 1 d . . .
C7 C 0.8942(17) 0.7641(10) 0.2918(7) 0.040(4) Uani 1 1 d . . .
H7A H 0.9425 0.8304 0.2995 0.048 Uiso 1 1 calc R . .
C9 C 0.7681(19) 0.7233(11) 0.4035(6) 0.040(4) Uani 1 1 d . . .
C10 C 0.6398(19) 0.6656(11) 0.4995(7) 0.047(4) Uani 1 1 d . . .
H10A H 0.5756 0.6146 0.5215 0.056 Uiso 1 1 calc R . .
C11 C 0.690(2) 0.7528(11) 0.5299(7) 0.053(5) Uani 1 1 d . . .
H11A H 0.6627 0.7640 0.5738 0.063 Uiso 1 1 calc R . .
C12 C 0.780(2) 0.8251(11) 0.4964(8) 0.058(5) Uani 1 1 d . . .
H12A H 0.8182 0.8863 0.5180 0.070 Uiso 1 1 calc R . .
C13 C 0.817(2) 0.8119(11) 0.4337(7) 0.051(5) Uani 1 1 d . . .
H13A H 0.8773 0.8637 0.4109 0.061 Uiso 1 1 calc R . .
C14 C 0.9367(18) 0.3872(10) 0.2589(6) 0.037(4) Uani 1 1 d . . .
C15 C 1.040(2) 0.3497(13) 0.3002(8) 0.064(5) Uani 1 1 d . . .
H15A H 1.0023 0.2916 0.3225 0.076 Uiso 1 1 calc R . .
C16 C 1.188(2) 0.3931(15) 0.3091(8) 0.063(5) Uani 1 1 d . . .
H16A H 1.2568 0.3658 0.3367 0.076 Uiso 1 1 calc R . .
C17 C 1.2397(19) 0.4760(13) 0.2785(7) 0.050(4) Uani 1 1 d . . .
H17A H 1.3450 0.5093 0.2850 0.060 Uiso 1 1 calc R . .
C18 C 1.1365(19) 0.5129(11) 0.2370(6) 0.043(4) Uani 1 1 d . . .
H18A H 1.1752 0.5708 0.2146 0.052 Uiso 1 1 calc R . .
C19 C 0.7712(19) 0.3476(11) 0.2478(7) 0.040(4) Uani 1 1 d . . .
C20 C 0.5459(18) 0.3753(11) 0.1912(8) 0.045(4) Uani 1 1 d . . .
C21 C 0.457(2) 0.2901(12) 0.2175(9) 0.067(6) Uani 1 1 d . . .
H21A H 0.3481 0.2721 0.2083 0.081 Uiso 1 1 calc R . .
C22 C 0.535(3) 0.2331(13) 0.2576(10) 0.070(6) Uani 1 1 d . . .
H22A H 0.4781 0.1740 0.2737 0.084 Uiso 1 1 calc R . .
C23 C 0.686(3) 0.2609(12) 0.2732(8) 0.063(5) Uani 1 1 d . . .
H23A H 0.7370 0.2227 0.3012 0.076 Uiso 1 1 calc R . .
C24 C 0.490(2) 0.4412(11) 0.1457(7) 0.042(4) Uani 1 1 d . . .
C25 C 0.3382(19) 0.4285(14) 0.1190(9) 0.065(6) Uani 1 1 d . . .
H25A H 0.2602 0.3759 0.1319 0.078 Uiso 1 1 calc R . .
C26 C 0.302(2) 0.4935(16) 0.0733(9) 0.064(5) Uani 1 1 d . . .
H26A H 0.2002 0.4856 0.0536 0.077 Uiso 1 1 calc R . .
C27 C 0.412(2) 0.5655(15) 0.0583(9) 0.064(6) Uani 1 1 d . . .
H27A H 0.3884 0.6114 0.0280 0.077 Uiso 1 1 calc R . .
C28 C 0.563(2) 0.5773(12) 0.0855(8) 0.055(5) Uani 1 1 d . . .
H28A H 0.6404 0.6296 0.0717 0.066 Uiso 1 1 calc R . .
P1 P 1.0921(9) 1.0598(4) 0.3177(3) 0.092(2) Uani 1 1 d . . .
F1 F 1.116(3) 1.1341(9) 0.2629(6) 0.214(10) Uani 1 1 d . . .
F2 F 1.029(2) 1.1349(8) 0.3634(7) 0.141(6) Uani 1 1 d . . .
F3 F 0.9332(19) 1.0094(11) 0.2910(8) 0.179(8) Uani 1 1 d . . .
F4 F 1.159(2) 0.9866(11) 0.2751(7) 0.160(6) Uani 1 1 d . . .
F5 F 1.0761(15) 0.9895(8) 0.3761(5) 0.112(4) Uani 1 1 d . . .
F6 F 1.2667(15) 1.1051(9) 0.3482(6) 0.130(5) Uani 1 1 d . . .
Cl1X Cl 0.5773(5) 0.4487(3) 0.37872(17) 0.0445(10) Uani 1 1 d . . .
O1W O 1.0000 0.5000 0.5000 0.10(4) Uiso 0.25 2 d SP A 1
O2W O 1.376(7) 0.776(4) 0.289(3) 0.095(17) Uiso 0.25 1 d P B 1
O3W O 1.049(6) 0.901(3) -0.101(2) 0.067(13) Uiso 0.25 1 d P C 2
O4W O 0.592(12) 0.853(7) -0.048(5) 0.18(4) Uiso 0.25 1 d P D 2
O5W O 1.038(8) 0.539(5) 0.477(3) 0.095(18) Uiso 0.25 1 d P . 3
O6W O 1.467(6) 0.751(4) 0.221(3) 0.085(15) Uiso 0.25 1 d P E 3
O7W O 0.911(6) 0.847(3) -0.085(2) 0.068(13) Uiso 0.25 1 d P F 4
O8W O 1.175(6) 0.884(4) -0.122(2) 0.087(15) Uiso 0.25 1 d P G 4
O9W O 0.719(8) 1.131(4) 0.482(3) 0.11(2) Uiso 0.25 1 d P H 5
O10W O 1.508(9) 0.873(5) 0.298(4) 0.14(2) Uiso 0.25 1 d P I 5
O11W O 0.797(8) 0.873(4) -0.064(3) 0.102(19) Uiso 0.25 1 d P J 6
O12W O 1.546(10) 0.834(6) 0.182(4) 0.16(3) Uiso 0.25 1 d P K 6
O13W O 1.085(9) 0.617(6) 0.500(4) 0.14(3) Uiso 0.25 1 d P L 7
O14W O 1.202(8) 0.661(5) 0.400(3) 0.14(2) Uiso 0.25 1 d P M 7
O15W O 0.602(8) 1.078(5) 0.441(3) 0.14(2) Uiso 0.25 1 d P N 8
O16W O 1.142(10) 0.588(6) 0.449(4) 0.15(3) Uiso 0.25 1 d P O 8
O17W O 0.688(9) 0.835(5) -0.039(3) 0.10(2) Uiso 0.25 1 d P P 9
O18W O 1.213(11) 0.730(6) 0.482(4) 0.19(3) Uiso 0.25 1 d P Q 9
O19W O 1.457(9) 0.832(6) 0.247(4) 0.14(2) Uiso 0.25 1 d P R 9
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
N6 Ru1 N2 100.2(4) . . ?
N6 Ru1 N5 80.0(5) . . ?
N2 Ru1 N5 88.0(4) . . ?
N6 Ru1 N7 79.4(5) . . ?
N2 Ru1 N7 95.1(4) . . ?
N5 Ru1 N7 159.4(5) . . ?
N6 Ru1 N1 176.5(5) . . ?
N2 Ru1 N1 76.3(4) . . ?
N5 Ru1 N1 100.0(4) . . ?
N7 Ru1 N1 100.5(5) . . ?
N6 Ru1 Cl1 88.3(3) . . ?
N2 Ru1 Cl1 171.1(3) . . ?
N5 Ru1 Cl1 90.8(3) . . ?
N7 Ru1 Cl1 89.1(3) . . ?
N1 Ru1 Cl1 95.2(3) . . ?
C1 N1 C5 116.5(12) . . ?
C1 N1 Ru1 117.6(9) . . ?
C5 N1 Ru1 125.8(9) . . ?
N1 C1 C2 123.7(13) . . ?
N1 C1 C6 111.9(12) . . ?
C2 C1 C6 124.3(13) . . ?
N3 N2 C6 106.2(10) . . ?
N3 N2 Ru1 135.0(8) . . ?
C6 N2 Ru1 117.8(8) . . ?
C3 C2 C1 118.7(14) . . ?
N2 N3 C8 111.7(10) . . ?
C4 C3 C2 120.3(15) . . ?
C9 N4 C10 121.3(12) . . ?
C3 C4 C5 118.7(14) . . ?
C18 N5 C14 116.9(12) . . ?
C18 N5 Ru1 129.3(10) . . ?
C14 N5 Ru1 113.9(9) . . ?
N1 C5 C4 122.1(13) . . ?
C20 N6 C19 125.6(14) . . ?
C20 N6 Ru1 117.5(10) . . ?
C19 N6 Ru1 116.4(10) . . ?
N2 C6 C7 110.9(12) . . ?
N2 C6 C1 116.0(11) . . ?
C7 C6 C1 133.1(14) . . ?
C28 N7 C24 116.4(13) . . ?
C28 N7 Ru1 129.0(11) . . ?
C24 N7 Ru1 114.1(9) . . ?
N3 C8 C7 107.6(12) . . ?
N3 C8 C9 124.9(13) . . ?
C7 C8 C9 127.5(13) . . ?
C8 C7 C6 103.7(13) . . ?
N4 C9 C13 119.6(13) . . ?
N4 C9 C8 117.6(13) . . ?
C13 C9 C8 122.8(14) . . ?
C11 C10 N4 119.2(14) . . ?
C10 C11 C12 118.8(14) . . ?
C13 C12 C11 121.8(15) . . ?
C12 C13 C9 119.1(15) . . ?
N5 C14 C15 119.8(15) . . ?
N5 C14 C19 113.9(12) . . ?
C15 C14 C19 126.1(15) . . ?
C16 C15 C14 121.8(17) . . ?
C15 C16 C17 118.9(16) . . ?
C16 C17 C18 119.1(16) . . ?
N5 C18 C17 123.5(14) . . ?
N6 C19 C23 117.8(15) . . ?
N6 C19 C14 115.5(13) . . ?
C23 C19 C14 126.7(15) . . ?
N6 C20 C21 117.4(16) . . ?
N6 C20 C24 115.5(14) . . ?
C21 C20 C24 127.1(16) . . ?
C22 C21 C20 118.5(17) . . ?
C23 C22 C21 120.7(18) . . ?
C22 C23 C19 119.7(17) . . ?
N7 C24 C25 121.7(15) . . ?
N7 C24 C20 113.3(14) . . ?
C25 C24 C20 125.0(17) . . ?
C26 C25 C24 119.3(18) . . ?
C27 C26 C25 118.0(18) . . ?
C26 C27 C28 121.9(19) . . ?
N7 C28 C27 122.5(17) . . ?
F3 P1 F1 94.1(10) . . ?
F3 P1 F4 87.0(10) . . ?
F1 P1 F4 90.9(10) . . ?
F3 P1 F5 89.5(8) . . ?
F1 P1 F5 176.2(8) . . ?
F4 P1 F5 90.8(9) . . ?
F3 P1 F2 94.8(11) . . ?
F1 P1 F2 90.1(9) . . ?
F4 P1 F2 177.8(10) . . ?
F5 P1 F2 88.1(7) . . ?
F3 P1 F6 175.0(9) . . ?
F1 P1 F6 89.8(10) . . ?
F4 P1 F6 89.8(9) . . ?
F5 P1 F6 86.7(7) . . ?
F2 P1 F6 88.2(8) . . ?
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
Ru1 N6 1.978(11) . ?
Ru1 N2 1.989(10) . ?
Ru1 N5 2.038(10) . ?
Ru1 N7 2.047(11) . ?
Ru1 N1 2.086(11) . ?
Ru1 Cl1 2.387(4) . ?
N1 C1 1.328(15) . ?
N1 C5 1.373(17) . ?
C1 C2 1.363(19) . ?
C1 C6 1.429(18) . ?
N2 N3 1.330(13) . ?
N2 C6 1.350(16) . ?
C2 C3 1.36(2) . ?
N3 C8 1.367(16) . ?
C3 C4 1.351(19) . ?
N4 C9 1.340(17) . ?
N4 C10 1.375(17) . ?
C4 C5 1.38(2) . ?
N5 C18 1.320(17) . ?
N5 C14 1.367(16) . ?
N6 C20 1.313(17) . ?
N6 C19 1.332(16) . ?
C6 C7 1.419(18) . ?
N7 C28 1.326(18) . ?
N7 C24 1.368(18) . ?
C8 C7 1.392(18) . ?
C8 C9 1.496(19) . ?
C9 C13 1.359(18) . ?
C10 C11 1.344(19) . ?
C11 C12 1.37(2) . ?
C12 C13 1.34(2) . ?
C14 C15 1.398(19) . ?
C14 C19 1.45(2) . ?
C15 C16 1.33(2) . ?
C16 C17 1.34(2) . ?
C17 C18 1.398(19) . ?
C19 C23 1.41(2) . ?
C20 C21 1.42(2) . ?
C20 C24 1.46(2) . ?
C21 C22 1.40(2) . ?
C22 C23 1.33(2) . ?
C24 C25 1.39(2) . ?
C25 C26 1.39(2) . ?
C26 C27 1.30(2) . ?
C27 C28 1.40(2) . ?
P1 F3 1.507(14) . ?
P1 F1 1.538(12) . ?
P1 F4 1.548(14) . ?
P1 F5 1.553(11) . ?
P1 F2 1.586(14) . ?
P1 F6 1.629(13) . ?
O5W O5W 1.53(16) 2_766 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Ru1 N1 C1 6(9) . . . . ?
N2 Ru1 N1 C1 0.9(9) . . . . ?
N5 Ru1 N1 C1 -84.5(9) . . . . ?
N7 Ru1 N1 C1 93.7(9) . . . . ?
Cl1 Ru1 N1 C1 -176.3(9) . . . . ?
N6 Ru1 N1 C5 -173(8) . . . . ?
N2 Ru1 N1 C5 -177.6(12) . . . . ?
N5 Ru1 N1 C5 96.9(11) . . . . ?
N7 Ru1 N1 C5 -84.9(11) . . . . ?
Cl1 Ru1 N1 C5 5.2(11) . . . . ?
C5 N1 C1 C2 -2.6(19) . . . . ?
Ru1 N1 C1 C2 178.7(11) . . . . ?
C5 N1 C1 C6 -179.2(12) . . . . ?
Ru1 N1 C1 C6 2.2(14) . . . . ?
N6 Ru1 N2 N3 9.8(13) . . . . ?
N5 Ru1 N2 N3 -69.7(12) . . . . ?
N7 Ru1 N2 N3 89.9(12) . . . . ?
N1 Ru1 N2 N3 -170.5(13) . . . . ?
Cl1 Ru1 N2 N3 -152.2(14) . . . . ?
N6 Ru1 N2 C6 176.1(9) . . . . ?
N5 Ru1 N2 C6 96.6(9) . . . . ?
N7 Ru1 N2 C6 -103.8(10) . . . . ?
N1 Ru1 N2 C6 -4.2(9) . . . . ?
Cl1 Ru1 N2 C6 14(3) . . . . ?
N1 C1 C2 C3 2(2) . . . . ?
C6 C1 C2 C3 178.2(14) . . . . ?
C6 N2 N3 C8 1.6(13) . . . . ?
Ru1 N2 N3 C8 169.0(9) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
N6 Ru1 N5 C18 -176.6(13) . . . . ?
N2 Ru1 N5 C18 -75.9(12) . . . . ?
N7 Ru1 N5 C18 -175.1(11) . . . . ?
N1 Ru1 N5 C18 -0.1(13) . . . . ?
Cl1 Ru1 N5 C18 95.3(12) . . . . ?
N6 Ru1 N5 C14 3.1(9) . . . . ?
N2 Ru1 N5 C14 103.8(9) . . . . ?
N7 Ru1 N5 C14 4.6(18) . . . . ?
N1 Ru1 N5 C14 179.6(9) . . . . ?
Cl1 Ru1 N5 C14 -85.0(9) . . . . ?
C1 N1 C5 C4 2(2) . . . . ?
Ru1 N1 C5 C4 -179.1(11) . . . . ?
C3 C4 C5 N1 -1(2) . . . . ?
N2 Ru1 N6 C20 97.1(10) . . . . ?
N5 Ru1 N6 C20 -176.8(10) . . . . ?
N7 Ru1 N6 C20 3.8(10) . . . . ?
N1 Ru1 N6 C20 92(8) . . . . ?
Cl1 Ru1 N6 C20 -85.7(10) . . . . ?
N2 Ru1 N6 C19 -90.2(10) . . . . ?
N5 Ru1 N6 C19 -4.0(9) . . . . ?
N7 Ru1 N6 C19 176.5(10) . . . . ?
N1 Ru1 N6 C19 -95(8) . . . . ?
Cl1 Ru1 N6 C19 87.1(9) . . . . ?
N3 N2 C6 C7 -1.4(14) . . . . ?
Ru1 N2 C6 C7 -171.4(9) . . . . ?
N3 N2 C6 C1 176.8(11) . . . . ?
Ru1 N2 C6 C1 6.8(15) . . . . ?
N1 C1 C6 N2 -5.6(16) . . . . ?
C2 C1 C6 N2 177.9(13) . . . . ?
N1 C1 C6 C7 172.1(14) . . . . ?
C2 C1 C6 C7 -4(2) . . . . ?
N6 Ru1 N7 C28 -175.2(12) . . . . ?
N2 Ru1 N7 C28 85.3(11) . . . . ?
N5 Ru1 N7 C28 -176.8(12) . . . . ?
N1 Ru1 N7 C28 8.3(12) . . . . ?
Cl1 Ru1 N7 C28 -86.8(11) . . . . ?
N6 Ru1 N7 C24 -3.4(9) . . . . ?
N2 Ru1 N7 C24 -102.8(9) . . . . ?
N5 Ru1 N7 C24 -4.9(17) . . . . ?
N1 Ru1 N7 C24 -179.8(9) . . . . ?
Cl1 Ru1 N7 C24 85.0(9) . . . . ?
N2 N3 C8 C7 -1.2(14) . . . . ?
N2 N3 C8 C9 178.7(12) . . . . ?
N3 C8 C7 C6 0.2(15) . . . . ?
C9 C8 C7 C6 -179.6(13) . . . . ?
N2 C6 C7 C8 0.7(15) . . . . ?
C1 C6 C7 C8 -177.1(14) . . . . ?
C10 N4 C9 C13 2(2) . . . . ?
C10 N4 C9 C8 -179.2(12) . . . . ?
N3 C8 C9 N4 0(2) . . . . ?
C7 C8 C9 N4 -179.8(14) . . . . ?
N3 C8 C9 C13 179.3(13) . . . . ?
C7 C8 C9 C13 -1(2) . . . . ?
C9 N4 C10 C11 -3(2) . . . . ?
N4 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C13 2(3) . . . . ?
C11 C12 C13 C9 -2(3) . . . . ?
N4 C9 C13 C12 1(2) . . . . ?
C8 C9 C13 C12 -178.3(15) . . . . ?
C18 N5 C14 C15 1.1(19) . . . . ?
Ru1 N5 C14 C15 -178.6(11) . . . . ?
C18 N5 C14 C19 177.9(12) . . . . ?
Ru1 N5 C14 C19 -1.8(14) . . . . ?
N5 C14 C15 C16 -1(2) . . . . ?
C19 C14 C15 C16 -177.4(16) . . . . ?
C14 C15 C16 C17 1(3) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C14 N5 C18 C17 -2(2) . . . . ?
Ru1 N5 C18 C17 178.1(10) . . . . ?
C16 C17 C18 N5 2(2) . . . . ?
C20 N6 C19 C23 -4(2) . . . . ?
Ru1 N6 C19 C23 -176.2(11) . . . . ?
C20 N6 C19 C14 176.3(13) . . . . ?
Ru1 N6 C19 C14 4.2(15) . . . . ?
N5 C14 C19 N6 -1.5(17) . . . . ?
C15 C14 C19 N6 175.0(13) . . . . ?
N5 C14 C19 C23 179.0(14) . . . . ?
C15 C14 C19 C23 -5(2) . . . . ?
C19 N6 C20 C21 6(2) . . . . ?
Ru1 N6 C20 C21 177.9(10) . . . . ?
C19 N6 C20 C24 -175.5(12) . . . . ?
Ru1 N6 C20 C24 -3.5(15) . . . . ?
N6 C20 C21 C22 -5(2) . . . . ?
C24 C20 C21 C22 176.3(14) . . . . ?
C20 C21 C22 C23 3(3) . . . . ?
C21 C22 C23 C19 -2(3) . . . . ?
N6 C19 C23 C22 2(2) . . . . ?
C14 C19 C23 C22 -178.7(16) . . . . ?
C28 N7 C24 C25 -3.4(19) . . . . ?
Ru1 N7 C24 C25 -176.3(10) . . . . ?
C28 N7 C24 C20 175.5(11) . . . . ?
Ru1 N7 C24 C20 2.5(14) . . . . ?
N6 C20 C24 N7 0.5(18) . . . . ?
C21 C20 C24 N7 178.9(14) . . . . ?
N6 C20 C24 C25 179.3(13) . . . . ?
C21 C20 C24 C25 -2(2) . . . . ?
N7 C24 C25 C26 3(2) . . . . ?
C20 C24 C25 C26 -176.2(14) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C28 2(3) . . . . ?
C24 N7 C28 C27 3(2) . . . . ?
Ru1 N7 C28 C27 175.1(11) . . . . ?
C26 C27 C28 N7 -3(3) . . . . ?
