#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/88/2208823.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208823
loop_
_publ_author_name
'Michito Shiotsuka'
'Yasuhiro Inui'
'Mitsuhiro Ito'
'Satoru Onaka'
'Tomoji Ozeki'
'Hirokazu Chiba'
_publ_section_title
;Bis(2,2'-bipyridine){3,8-bis[2-(4-tolyl)ethynyl]-1,10-phenanthroline}ruthenium(II)
 bis(hexafluorophosphate)
;
_journal_coeditor_code           CI2037
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m980
_journal_page_last               m982
_journal_paper_doi               10.1107/S1600536806011834
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru (C10 H8 N2)2 (C30 H20 N2)] (P F6)2'
_chemical_formula_moiety         'C50 H36 N6 Ru +, 2F6 P -'
_chemical_formula_sum            'C50 H36 F12 N6 P2 Ru'
_chemical_formula_weight         1111.86
_chemical_name_systematic
;
Bis(2,2'-bipyridine){3,8-bis[2-(4-tolyl)ethynyl]-1,10-
phenanthroline}ruthenium(II) bis(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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.922(3)
_cell_angle_beta                 94.625(2)
_cell_angle_gamma                111.605(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2840(10)
_cell_length_b                   13.0830(10)
_cell_length_c                   17.7600(10)
_cell_measurement_reflns_used    11846
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      13.54
_cell_measurement_theta_min      0.86
_cell_volume                     2381.0(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'DIP XPRESS (MacScience, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'MacScience DIP LABO'
_diffrn_measurement_method       'oscillation method, ω'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source
;
SPring-8 BL04B2 bending magnet beamline
;
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3282
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24479
_diffrn_reflns_theta_full        11.36
_diffrn_reflns_theta_max         13.54
_diffrn_reflns_theta_min         0.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(PLATON; Spek, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.780
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calcw=1/[σ²(Fo²)+(0.0363P)²+4.6215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                9834
_reflns_number_total             13149
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2037.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2208823
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.7936(3) 0.6582(3) 0.10921(19) 0.0251(7) Uani d . 1
H H1 0.8291 0.7224 0.0871 0.030 Uiso calc R 1
C C2 0.7077(3) 0.5571(3) 0.0611(2) 0.0275(7) Uani d . 1
C C3 0.6551(3) 0.4632(3) 0.0922(2) 0.0310(8) Uani d . 1
H H3 0.5967 0.3946 0.0606 0.037 Uiso calc R 1
C C4 0.6889(3) 0.4703(3) 0.1716(2) 0.0279(7) Uani d . 1
C C5 0.6399(3) 0.3775(3) 0.2099(2) 0.0349(8) Uani d . 1
H H5 0.5812 0.3068 0.1811 0.042 Uiso calc R 1
C C6 0.6761(4) 0.3893(3) 0.2864(2) 0.0344(8) Uani d . 1
H H6 0.6401 0.3272 0.3106 0.041 Uiso calc R 1
C C7 0.7672(3) 0.4931(3) 0.3316(2) 0.0268(7) Uani d . 1
C C8 0.8111(3) 0.5094(3) 0.4105(2) 0.0311(8) Uani d . 1
H H8 0.7790 0.4500 0.4376 0.037 Uiso calc R 1
C C9 0.9008(3) 0.6121(3) 0.4482(2) 0.0282(7) Uani d . 1
C C10 0.9453(3) 0.6991(3) 0.40672(19) 0.0246(6) Uani d . 1
H H10 1.0080 0.7696 0.4330 0.030 Uiso calc R 1
C C11 0.7755(3) 0.5729(3) 0.21487(19) 0.0224(6) Uani d . 1
C C12 0.8147(3) 0.5842(3) 0.2950(2) 0.0241(6) Uani d . 1
C C13 0.6802(3) 0.5571(3) -0.0190(2) 0.0325(8) Uani d . 1
C C14 0.6606(3) 0.5608(3) -0.0853(2) 0.0322(8) Uani d . 1
C C15 0.6386(3) 0.5629(3) -0.1657(2) 0.0292(7) Uani d . 1
C C16 0.5571(3) 0.4680(3) -0.2180(2) 0.0292(7) Uani d . 1
H H16 0.5116 0.4015 -0.2003 0.035 Uiso calc R 1
C C17 0.5412(4) 0.4692(4) -0.2960(2) 0.0358(8) Uani d . 1
H H17 0.4856 0.4030 -0.3312 0.043 Uiso calc R 1
C C18 0.6048(4) 0.5650(4) -0.3235(2) 0.0413(9) Uani d . 1
C C19 0.6838(5) 0.6600(4) -0.2703(3) 0.0540(12) Uani d . 1
H H19 0.7276 0.7269 -0.2880 0.065 Uiso calc R 1
C C20 0.7011(4) 0.6607(4) -0.1926(3) 0.0479(11) Uani d . 1
H H20 0.7554 0.7275 -0.1575 0.058 Uiso calc R 1
C C21 0.5887(6) 0.5662(5) -0.4082(3) 0.0636(14) Uani d . 1
H H21A 0.5382 0.4900 -0.4372 0.095 Uiso calc R 1
H H21B 0.6737 0.5942 -0.4247 0.095 Uiso calc R 1
H H21C 0.5437 0.6154 -0.4178 0.095 Uiso calc R 1
C C22 0.9510(4) 0.6350(3) 0.5288(2) 0.0313(8) Uani d . 1
C C23 0.9904(4) 0.6561(3) 0.5958(2) 0.0331(8) Uani d . 1
C C24 1.0348(4) 0.6782(3) 0.6768(2) 0.0318(8) Uani d . 1
C C25 0.9723(4) 0.6036(4) 0.7217(2) 0.0385(9) Uani d . 1
H H25 0.8993 0.5377 0.6987 0.046 Uiso calc R 1
C C26 1.0155(4) 0.6246(4) 0.8002(2) 0.0431(10) Uani d . 1
H H26 0.9722 0.5718 0.8301 0.052 Uiso calc R 1
C C27 1.1197(4) 0.7202(4) 0.8357(2) 0.0409(9) Uani d . 1
C C28 1.1819(4) 0.7955(4) 0.7912(3) 0.0456(10) Uani d . 1
H H28 1.2537 0.8622 0.8147 0.055 Uiso calc R 1
C C29 1.1410(4) 0.7751(4) 0.7126(3) 0.0411(9) Uani d . 1
H H29 1.1855 0.8275 0.6828 0.049 Uiso calc R 1
C C30 1.1652(5) 0.7409(5) 0.9211(3) 0.0580(14) Uani d . 1
H H30A 1.0972 0.7483 0.9499 0.087 Uiso calc R 1
H H30B 1.2428 0.8101 0.9360 0.087 Uiso calc R 1
H H30C 1.1851 0.6777 0.9330 0.087 Uiso calc R 1
C C31 0.6982(3) 0.8209(3) 0.2811(2) 0.0313(8) Uani d . 1
H H31 0.6634 0.7584 0.2393 0.038 Uiso calc R 1
C C32 0.6158(4) 0.8622(4) 0.3152(2) 0.0374(9) Uani d . 1
H H32 0.5256 0.8278 0.2978 0.045 Uiso calc R 1
C C33 0.6650(4) 0.9537(4) 0.3748(2) 0.0393(9) Uani d . 1
H H33 0.6094 0.9830 0.3996 0.047 Uiso calc R 1
C C34 0.7963(4) 1.0025(3) 0.3981(2) 0.0352(8) Uani d . 1
H H34 0.8325 1.0668 0.4385 0.042 Uiso calc R 1
C C35 0.8751(3) 0.9571(3) 0.36199(18) 0.0249(6) Uani d . 1
C C36 1.0157(3) 1.0015(3) 0.38292(19) 0.0263(7) Uani d . 1
C C37 1.0875(4) 1.1007(3) 0.4341(2) 0.0410(9) Uani d . 1
H H37 1.0464 1.1463 0.4576 0.049 Uiso calc R 1
C C38 1.2200(4) 1.1334(4) 0.4508(2) 0.0483(11) Uani d . 1
H H38 1.2705 1.2015 0.4858 0.058 Uiso calc R 1
C C39 1.2768(4) 1.0664(4) 0.4162(2) 0.0446(10) Uani d . 1
H H39 1.3672 1.0866 0.4275 0.054 Uiso calc R 1
C C40 1.2020(3) 0.9701(3) 0.3650(2) 0.0340(8) Uani d . 1
H H40 1.2424 0.9244 0.3408 0.041 Uiso calc R 1
C C41 1.1357(3) 0.6816(3) 0.2424(2) 0.0328(8) Uani d . 1
H H41 1.0972 0.6440 0.2812 0.039 Uiso calc R 1
C C42 1.2278(4) 0.6526(4) 0.2094(3) 0.0400(9) Uani d . 1
H H42 1.2521 0.5961 0.2252 0.048 Uiso calc R 1
C C43 1.2841(4) 0.7066(4) 0.1533(2) 0.0406(10) Uani d . 1
H H43 1.3478 0.6876 0.1296 0.049 Uiso calc R 1
C C44 1.2474(4) 0.7885(4) 0.1317(2) 0.0352(8) Uani d . 1
H H44 1.2858 0.8267 0.0931 0.042 Uiso calc R 1
C C45 1.1541(3) 0.8146(3) 0.16664(19) 0.0255(7) Uani d . 1
C C46 1.1100(3) 0.9014(3) 0.14876(19) 0.0258(7) Uani d . 1
C C47 1.1607(4) 0.9703(3) 0.0979(2) 0.0342(8) Uani d . 1
H H47 1.2286 0.9631 0.0721 0.041 Uiso calc R 1
C C48 1.1121(4) 1.0494(4) 0.0849(2) 0.0370(9) Uani d . 1
H H48 1.1451 1.0967 0.0497 0.044 Uiso calc R 1
C C49 1.0151(4) 1.0589(3) 0.1238(2) 0.0366(8) Uani d . 1
H H49 0.9808 1.1134 0.1161 0.044 Uiso calc R 1
C C50 0.9681(3) 0.9885(3) 0.1740(2) 0.0292(7) Uani d . 1
H H50 0.9015 0.9962 0.2009 0.035 Uiso calc R 1
N N1 0.8271(2) 0.6674(2) 0.18446(16) 0.0216(5) Uani d . 1
N N2 0.9032(2) 0.6868(2) 0.33198(15) 0.0201(5) Uani d . 1
N N3 0.8257(2) 0.8654(2) 0.30448(15) 0.0209(5) Uani d . 1
N N4 1.0729(3) 0.9369(2) 0.34732(15) 0.0236(6) Uani d . 1
N N5 1.0978(2) 0.7608(2) 0.22206(16) 0.0232(6) Uani d . 1
N N6 1.0125(2) 0.9094(2) 0.18654(15) 0.0218(5) Uani d . 1
Ru Ru1 0.95586(2) 0.80431(2) 0.262979(14) 0.01810(6) Uani d . 1
F F1 0.4604(3) 0.8446(5) 0.0315(3) 0.124(2) Uani d . 1
F F2 0.6590(4) 0.9744(2) 0.02938(19) 0.0729(10) Uani d . 1
F F3 0.5922(3) 0.8002(3) -0.04020(17) 0.0834(11) Uani d . 1
F F4 0.7400(3) 0.8539(4) 0.0602(3) 0.0953(14) Uani d . 1
F F5 0.5469(3) 0.7308(2) 0.06838(19) 0.0634(8) Uani d . 1
F F6 0.6097(5) 0.9022(3) 0.13492(18) 0.1074(16) Uani d . 1
P P1 0.59971(9) 0.85293(9) 0.04765(6) 0.0316(2) Uani d . 1
F F7 0.2254(2) 0.7957(3) 0.47335(18) 0.0623(8) Uani d . 1
F F8 0.4386(2) 0.8858(2) 0.49884(17) 0.0502(7) Uani d . 1
F F9 0.3453(4) 0.7396(3) 0.55187(17) 0.0768(10) Uani d . 1
F F10 0.4674(3) 0.7288(3) 0.45881(18) 0.0637(8) Uani d . 1
F F11 0.2494(3) 0.6346(2) 0.4353(2) 0.0770(10) Uani d . 1
F F12 0.3462(3) 0.7819(3) 0.38131(15) 0.0684(9) Uani d . 1
P P2 0.34459(8) 0.76007(8) 0.46645(6) 0.02821(19) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0017 0.0003 'International Tables and KEK Report'
H H 0 0 'International Tables '
F F -0.0032 0.0019 'International Tables and KEK Report'
N N -0.0027 0.0006 'International Tables and KEK Report'
P P 0.0063 0.0189 'International Tables and KEK Report'
Ru Ru -0.0383 1.4846 'International Tables and KEK Report'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 122.9(3) ?
N1 C1 H1 118.6 ?
C2 C1 H1 118.6 ?
C3 C2 C1 119.4(3) ?
C3 C2 C13 122.8(3) ?
C1 C2 C13 117.8(4) ?
C2 C3 C4 119.1(3) ?
C2 C3 H3 120.5 ?
C4 C3 H3 120.5 ?
C11 C4 C3 117.9(3) ?
C11 C4 C5 118.4(3) ?
C3 C4 C5 123.7(3) ?
C6 C5 C4 121.0(4) ?
C6 C5 H5 119.5 ?
C4 C5 H5 119.5 ?
C5 C6 C7 121.5(4) ?
C5 C6 H6 119.2 ?
C7 C6 H6 119.2 ?
C12 C7 C8 118.1(3) ?
C12 C7 C6 117.9(3) ?
C8 C7 C6 124.0(3) ?
C9 C8 C7 119.3(3) ?
C9 C8 H8 120.3 ?
C7 C8 H8 120.3 ?
C8 C9 C10 119.0(3) ?
C8 C9 C22 122.6(3) ?
C10 C9 C22 118.4(3) ?
N2 C10 C9 123.0(3) ?
N2 C10 H10 118.5 ?
C9 C10 H10 118.5 ?
N1 C11 C4 123.3(3) ?
N1 C11 C12 116.4(3) ?
C4 C11 C12 120.3(3) ?
N2 C12 C7 123.0(3) ?
N2 C12 C11 116.1(3) ?
C7 C12 C11 120.9(3) ?
C14 C13 C2 177.7(5) ?
C13 C14 C15 178.4(4) ?
C16 C15 C20 118.7(4) ?
C16 C15 C14 121.0(4) ?
C20 C15 C14 120.3(4) ?
C15 C16 C17 120.7(4) ?
C15 C16 H16 119.7 ?
C17 C16 H16 119.7 ?
C18 C17 C16 121.1(4) ?
C18 C17 H17 119.5 ?
C16 C17 H17 119.5 ?
C17 C18 C19 117.6(4) ?
C17 C18 C21 121.2(4) ?
C19 C18 C21 121.1(5) ?
C20 C19 C18 122.2(5) ?
C20 C19 H19 118.9 ?
C18 C19 H19 118.9 ?
C19 C20 C15 119.7(4) ?
C19 C20 H20 120.2 ?
C15 C20 H20 120.2 ?
C18 C21 H21A 109.5 ?
C18 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C18 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
C23 C22 C9 177.9(4) ?
C22 C23 C24 178.2(5) ?
C25 C24 C29 118.3(4) ?
C25 C24 C23 120.3(4) ?
C29 C24 C23 121.4(4) ?
C24 C25 C26 120.4(4) ?
C24 C25 H25 119.8 ?
C26 C25 H25 119.8 ?
C27 C26 C25 121.4(4) ?
C27 C26 H26 119.3 ?
C25 C26 H26 119.3 ?
C26 C27 C28 118.5(4) ?
C26 C27 C30 120.4(4) ?
C28 C27 C30 121.1(4) ?
C27 C28 C29 120.8(4) ?
C27 C28 H28 119.6 ?
C29 C28 H28 119.6 ?
C28 C29 C24 120.6(4) ?
C28 C29 H29 119.7 ?
C24 C29 H29 119.7 ?
C27 C30 H30A 109.5 ?
C27 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
C27 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
N3 C31 C32 122.5(4) ?
N3 C31 H31 118.7 ?
C32 C31 H31 118.7 ?
C31 C32 C33 119.3(4) ?
C31 C32 H32 120.3 ?
C33 C32 H32 120.3 ?
C32 C33 C34 118.9(3) ?
C32 C33 H33 120.5 ?
C34 C33 H33 120.5 ?
C33 C34 C35 119.4(4) ?
C33 C34 H34 120.3 ?
C35 C34 H34 120.3 ?
N3 C35 C34 121.3(3) ?
N3 C35 C36 114.8(3) ?
C34 C35 C36 123.9(3) ?
N4 C36 C37 121.1(3) ?
N4 C36 C35 114.4(3) ?
C37 C36 C35 124.4(3) ?
C36 C37 C38 119.5(4) ?
C36 C37 H37 120.3 ?
C38 C37 H37 120.3 ?
C39 C38 C37 119.1(4) ?
C39 C38 H38 120.4 ?
C37 C38 H38 120.4 ?
C40 C39 C38 119.1(4) ?
C40 C39 H39 120.4 ?
C38 C39 H39 120.4 ?
N4 C40 C39 122.9(4) ?
N4 C40 H40 118.6 ?
C39 C40 H40 118.6 ?
N5 C41 C42 122.8(4) ?
N5 C41 H41 118.6 ?
C42 C41 H41 118.6 ?
C41 C42 C43 119.0(4) ?
C41 C42 H42 120.5 ?
C43 C42 H42 120.5 ?
C42 C43 C44 119.4(3) ?
C42 C43 H43 120.3 ?
C44 C43 H43 120.3 ?
C43 C44 C45 119.5(4) ?
C43 C44 H44 120.3 ?
C45 C44 H44 120.3 ?
N5 C45 C44 121.2(3) ?
N5 C45 C46 115.1(3) ?
C44 C45 C46 123.7(3) ?
N6 C46 C47 121.7(3) ?
N6 C46 C45 114.3(3) ?
C47 C46 C45 124.1(3) ?
C48 C47 C46 119.6(3) ?
C48 C47 H47 120.2 ?
C46 C47 H47 120.2 ?
C49 C48 C47 119.0(4) ?
C49 C48 H48 120.5 ?
C47 C48 H48 120.5 ?
C48 C49 C50 119.3(4) ?
C48 C49 H49 120.4 ?
C50 C49 H49 120.4 ?
N6 C50 C49 122.8(3) ?
N6 C50 H50 118.6 ?
C49 C50 H50 118.6 ?
C1 N1 C11 117.4(3) ?
C1 N1 Ru1 128.7(2) ?
C11 N1 Ru1 113.8(2) ?
C10 N2 C12 117.5(3) ?
C10 N2 Ru1 128.2(2) ?
C12 N2 Ru1 114.3(2) ?
C31 N3 C35 118.5(3) ?
C31 N3 Ru1 125.8(2) ?
C35 N3 Ru1 115.7(2) ?
C40 N4 C36 118.2(3) ?
C40 N4 Ru1 125.6(3) ?
C36 N4 Ru1 115.8(2) ?
C41 N5 C45 118.2(3) ?
C41 N5 Ru1 126.0(2) ?
C45 N5 Ru1 115.8(2) ?
C50 N6 C46 117.8(3) ?
C50 N6 Ru1 126.4(2) ?
C46 N6 Ru1 115.7(2) ?
N5 Ru1 N4 96.83(11) y
N5 Ru1 N3 173.92(11) y
N4 Ru1 N3 78.78(11) y
N5 Ru1 N6 79.00(11) y
N4 Ru1 N6 86.83(11) y
N3 Ru1 N6 96.45(10) y
N5 Ru1 N2 96.06(10) y
N4 Ru1 N2 97.08(11) y
N3 Ru1 N2 88.71(10) y
N6 Ru1 N2 174.07(10) y
N5 Ru1 N1 86.89(10) y
N4 Ru1 N1 175.19(11) y
N3 Ru1 N1 97.72(10) y
N6 Ru1 N1 96.90(11) y
N2 Ru1 N1 79.44(11) y
F1 P1 F6 91.5(3) ?
F1 P1 F4 176.2(3) ?
F6 P1 F4 91.6(3) ?
F1 P1 F2 93.4(2) ?
F6 P1 F2 91.34(18) ?
F4 P1 F2 88.80(19) ?
F1 P1 F3 90.1(2) ?
F6 P1 F3 178.0(2) ?
F4 P1 F3 86.8(2) ?
F2 P1 F3 89.92(19) ?
F1 P1 F5 89.5(2) ?
F6 P1 F5 87.73(18) ?
F4 P1 F5 88.39(18) ?
F2 P1 F5 177.0(2) ?
F3 P1 F5 90.94(19) ?
F11 P2 F8 179.03(18) ?
F11 P2 F9 90.3(2) ?
F8 P2 F9 88.92(17) ?
F11 P2 F12 90.4(2) ?
F8 P2 F12 90.35(18) ?
F9 P2 F12 179.1(2) ?
F11 P2 F7 89.89(18) ?
F8 P2 F7 89.49(15) ?
F9 P2 F7 90.55(19) ?
F12 P2 F7 89.96(17) ?
F11 P2 F10 91.93(18) ?
F8 P2 F10 88.70(15) ?
F9 P2 F10 90.59(19) ?
F12 P2 F10 88.88(17) ?
F7 P2 F10 177.84(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 1.334(4) ?
C1 C2 1.410(5) ?
C1 H1 0.95 ?
C2 C3 1.376(5) ?
C2 C13 1.431(5) ?
C3 C4 1.411(5) ?
C3 H3 0.95 ?
C4 C11 1.393(5) ?
C4 C5 1.437(5) ?
C5 C6 1.355(6) ?
C5 H5 0.95 ?
C6 C7 1.431(5) ?
C6 H6 0.95 ?
C7 C12 1.399(5) ?
C7 C8 1.405(5) ?
C8 C9 1.374(5) ?
C8 H8 0.95 ?
C9 C10 1.411(5) ?
C9 C22 1.438(5) ?
C10 N2 1.338(4) ?
C10 H10 0.95 ?
C11 N1 1.374(4) ?
C11 C12 1.423(5) ?
C12 N2 1.366(4) ?
C13 C14 1.191(5) ?
C14 C15 1.436(5) ?
C15 C16 1.383(5) ?
C15 C20 1.394(6) ?
C16 C17 1.386(5) ?
C16 H16 0.95 ?
C17 C18 1.381(6) ?
C17 H17 0.95 ?
C18 C19 1.385(7) ?
C18 C21 1.503(6) ?
C19 C20 1.376(7) ?
C19 H19 0.95 ?
C20 H20 0.95 ?
C21 H21A 0.98 ?
C21 H21B 0.98 ?
C21 H21C 0.98 ?
C22 C23 1.188(5) ?
C23 C24 1.432(5) ?
C24 C25 1.383(6) ?
C24 C29 1.398(6) ?
C25 C26 1.389(6) ?
C25 H25 0.95 ?
C26 C27 1.378(6) ?
C26 H26 0.95 ?
C27 C28 1.383(7) ?
C27 C30 1.512(6) ?
C28 C29 1.387(6) ?
C28 H28 0.95 ?
C29 H29 0.95 ?
C30 H30A 0.98 ?
C30 H30B 0.98 ?
C30 H30C 0.98 ?
C31 N3 1.339(4) ?
C31 C32 1.372(5) ?
C31 H31 0.95 ?
C32 C33 1.373(6) ?
C32 H32 0.95 ?
C33 C34 1.377(6) ?
C33 H33 0.95 ?
C34 C35 1.384(5) ?
C34 H34 0.95 ?
C35 N3 1.352(4) ?
C35 C36 1.468(5) ?
C36 N4 1.353(4) ?
C36 C37 1.381(5) ?
C37 C38 1.387(6) ?
C37 H37 0.95 ?
C38 C39 1.368(7) ?
C38 H38 0.95 ?
C39 C40 1.365(6) ?
C39 H39 0.95 ?
C40 N4 1.352(4) ?
C40 H40 0.95 ?
C41 N5 1.343(5) ?
C41 C42 1.372(5) ?
C41 H41 0.95 ?
C42 C43 1.373(6) ?
C42 H42 0.95 ?
C43 C44 1.376(6) ?
C43 H43 0.95 ?
C44 C45 1.383(4) ?
C44 H44 0.95 ?
C45 N5 1.362(4) ?
C45 C46 1.463(5) ?
C46 N6 1.361(4) ?
C46 C47 1.382(5) ?
C47 C48 1.378(6) ?
C47 H47 0.95 ?
C48 C49 1.372(5) ?
C48 H48 0.95 ?
C49 C50 1.377(5) ?
C49 H49 0.95 ?
C50 N6 1.345(4) ?
C50 H50 0.95 ?
N1 Ru1 2.061(3) y
N2 Ru1 2.061(3) y
N3 Ru1 2.049(2) y
N4 Ru1 2.046(3) y
N5 Ru1 2.037(2) y
N6 Ru1 2.053(3) y
F1 P1 1.536(3) ?
F2 P1 1.578(3) ?
F3 P1 1.587(3) ?
F4 P1 1.575(3) ?
F5 P1 1.600(3) ?
F6 P1 1.562(3) ?
F7 P2 1.585(3) ?
F8 P2 1.576(2) ?
F9 P2 1.581(3) ?
F10 P2 1.593(3) ?
F11 P2 1.574(3) ?
F12 P2 1.582(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C1 H1 F4 . 0.95 2.38 3.070(6) 130 yes
C8 H8 F9 2_666 0.95 2.40 3.287(5) 154 yes
C10 H10 F7 1_655 0.95 2.38 2.996(5) 122 yes
C33 H33 F8 2_676 0.95 2.53 3.403(5) 154 yes
C34 H34 F7 2_676 0.95 2.50 3.308(5) 142 yes
C39 H39 F8 2_776 0.95 2.33 3.229(5) 157 yes
C43 H43 F5 1_655 0.95 2.49 3.369(6) 154 yes
C44 H44 F1 1_655 0.95 2.28 3.046(6) 137 yes
C47 H47 F2 2_775 0.95 2.36 3.152(6) 140 yes
C48 H48 F4 2_775 0.95 2.47 3.343(6) 153 yes
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
N1 C1 C2 C3 0.2(5)
N1 C1 C2 C13 -179.3(3)
C1 C2 C3 C4 -0.4(4)
C13 C2 C3 C4 179.1(3)
C2 C3 C4 C11 -0.4(4)
C2 C3 C4 C5 -179.9(3)
C11 C4 C5 C6 0.4(5)
C3 C4 C5 C6 179.9(3)
C4 C5 C6 C7 -2.0(5)
C5 C6 C7 C12 2.4(5)
C5 C6 C7 C8 -178.1(3)
C12 C7 C8 C9 -1.8(5)
C6 C7 C8 C9 178.7(3)
C7 C8 C9 C10 0.8(5)
C7 C8 C9 C22 -179.6(3)
C8 C9 C10 N2 0.7(5)
C22 C9 C10 N2 -178.9(3)
C3 C4 C11 N1 1.3(4)
C5 C4 C11 N1 -179.1(3)
C3 C4 C11 C12 -178.9(3)
C5 C4 C11 C12 0.6(4)
C8 C7 C12 N2 1.4(4)
C6 C7 C12 N2 -179.1(3)
C8 C7 C12 C11 179.1(3)
C6 C7 C12 C11 -1.4(4)
N1 C11 C12 N2 -2.5(4)
C4 C11 C12 N2 177.8(3)
N1 C11 C12 C7 179.7(3)
C4 C11 C12 C7 -0.1(4)
C20 C15 C16 C17 2.0(5)
C14 C15 C16 C17 -176.8(3)
C15 C16 C17 C18 -0.7(5)
C16 C17 C18 C19 -0.6(6)
C16 C17 C18 C21 179.4(4)
C17 C18 C19 C20 0.7(7)
C21 C18 C19 C20 -179.4(5)
C18 C19 C20 C15 0.6(7)
C16 C15 C20 C19 -2.0(6)
C14 C15 C20 C19 176.9(4)
C29 C24 C25 C26 -0.7(6)
C23 C24 C25 C26 179.7(4)
C24 C25 C26 C27 1.0(6)
C25 C26 C27 C28 -0.4(6)
C25 C26 C27 C30 -179.8(4)
C26 C27 C28 C29 -0.4(6)
C30 C27 C28 C29 179.0(4)
C27 C28 C29 C24 0.7(6)
C25 C24 C29 C28 -0.1(6)
C23 C24 C29 C28 179.5(4)
N3 C31 C32 C33 1.1(6)
C31 C32 C33 C34 0.8(6)
C32 C33 C34 C35 -1.2(6)
C33 C34 C35 N3 -0.3(5)
C33 C34 C35 C36 -179.1(3)
N3 C35 C36 N4 -6.8(4)
C34 C35 C36 N4 172.1(3)
N3 C35 C36 C37 172.8(3)
C34 C35 C36 C37 -8.2(6)
N4 C36 C37 C38 -1.7(6)
C35 C36 C37 C38 178.7(4)
C36 C37 C38 C39 0.0(6)
C37 C38 C39 C40 1.1(6)
C38 C39 C40 N4 -0.7(6)
N5 C41 C42 C43 0.1(6)
C41 C42 C43 C44 0.2(6)
C42 C43 C44 C45 -0.2(6)
C43 C44 C45 N5 0.0(6)
C43 C44 C45 C46 178.9(4)
N5 C45 C46 N6 -4.5(4)
C44 C45 C46 N6 176.5(3)
N5 C45 C46 C47 175.8(3)
C44 C45 C46 C47 -3.2(6)
N6 C46 C47 C48 0.2(6)
C45 C46 C47 C48 179.9(4)
C46 C47 C48 C49 0.8(6)
C47 C48 C49 C50 -0.6(6)
C48 C49 C50 N6 -0.5(6)
C2 C1 N1 C11 0.7(4)
C2 C1 N1 Ru1 177.1(2)
C4 C11 N1 C1 -1.5(4)
C12 C11 N1 C1 178.8(3)
C4 C11 N1 Ru1 -178.4(2)
C12 C11 N1 Ru1 1.9(3)
C9 C10 N2 C12 -1.1(4)
C9 C10 N2 Ru1 179.4(2)
C7 C12 N2 C10 0.0(4)
C11 C12 N2 C10 -177.8(3)
C7 C12 N2 Ru1 179.6(2)
C11 C12 N2 Ru1 1.8(3)
C32 C31 N3 C35 -2.6(5)
C32 C31 N3 Ru1 175.5(3)
C34 C35 N3 C31 2.1(5)
C36 C35 N3 C31 -178.9(3)
C34 C35 N3 Ru1 -176.1(3)
C36 C35 N3 Ru1 2.8(4)
C39 C40 N4 C36 -1.0(5)
C39 C40 N4 Ru1 172.7(3)
C37 C36 N4 C40 2.2(5)
C35 C36 N4 C40 -178.2(3)
C37 C36 N4 Ru1 -172.1(3)
C35 C36 N4 Ru1 7.6(4)
C42 C41 N5 C45 -0.4(6)
C42 C41 N5 Ru1 176.5(3)
C44 C45 N5 C41 0.3(5)
C46 C45 N5 C41 -178.7(3)
C44 C45 N5 Ru1 -176.9(3)
C46 C45 N5 Ru1 4.1(4)
C49 C50 N6 C46 1.5(5)
C49 C50 N6 Ru1 177.2(3)
C47 C46 N6 C50 -1.3(5)
C45 C46 N6 C50 179.0(3)
C47 C46 N6 Ru1 -177.5(3)
C45 C46 N6 Ru1 2.7(4)
C41 N5 Ru1 N4 95.6(3)
C45 N5 Ru1 N4 -87.4(2)
C41 N5 Ru1 N6 -179.0(3)
C45 N5 Ru1 N6 -2.0(2)
C41 N5 Ru1 N2 -2.3(3)
C45 N5 Ru1 N2 174.7(2)
C41 N5 Ru1 N1 -81.3(3)
C45 N5 Ru1 N1 95.6(2)
C40 N4 Ru1 N5 -2.8(3)
C36 N4 Ru1 N5 171.0(2)
C40 N4 Ru1 N3 -178.5(3)
C36 N4 Ru1 N3 -4.7(2)
C40 N4 Ru1 N6 -81.3(3)
C36 N4 Ru1 N6 92.5(2)
C40 N4 Ru1 N2 94.2(3)
C36 N4 Ru1 N2 -92.0(2)
C31 N3 Ru1 N4 -177.3(3)
C35 N3 Ru1 N4 0.8(2)
C31 N3 Ru1 N6 97.3(3)
C35 N3 Ru1 N6 -84.6(2)
C31 N3 Ru1 N2 -79.8(3)
C35 N3 Ru1 N2 98.3(2)
C31 N3 Ru1 N1 -0.6(3)
C35 N3 Ru1 N1 177.5(2)
C50 N6 Ru1 N5 -176.4(3)
C46 N6 Ru1 N5 -0.5(2)
C50 N6 Ru1 N4 -78.8(3)
C46 N6 Ru1 N4 97.1(2)
C50 N6 Ru1 N3 -0.5(3)
C46 N6 Ru1 N3 175.4(2)
C50 N6 Ru1 N1 98.2(3)
C46 N6 Ru1 N1 -86.0(2)
C10 N2 Ru1 N5 93.2(3)
C12 N2 Ru1 N5 -86.3(2)
C10 N2 Ru1 N4 -4.5(3)
C12 N2 Ru1 N4 176.0(2)
C10 N2 Ru1 N3 -83.0(3)
C12 N2 Ru1 N3 97.5(2)
C10 N2 Ru1 N1 178.9(3)
C12 N2 Ru1 N1 -0.61(19)
C1 N1 Ru1 N5 -80.4(3)
C11 N1 Ru1 N5 96.1(2)
C1 N1 Ru1 N3 95.6(3)
C11 N1 Ru1 N3 -87.9(2)
C1 N1 Ru1 N6 -1.9(3)
C11 N1 Ru1 N6 174.57(19)
C1 N1 Ru1 N2 -177.2(3)
C11 N1 Ru1 N2 -0.70(19)
