#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/04/2210421.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_2210421
loop_
_publ_author_name
'Kan, Jian '
'Zhang, Li-Yi'
'Gao, Li-Bin'
'Shi, Lin-Xi'
'Chen, Zhong-Ning'
_publ_section_title
;(Acetonitrile)(4'-phenyl-2,2':6',2''-terpyridine)bis(tri-n-butylphosphine)ruthenium(II)
 bis(hexafluorophosphate) dichloromethane solvate
;
_journal_coeditor_code           WW2042
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2255
_journal_page_last               m2256
_journal_paper_doi               10.1107/S1600536806031989
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ru (C2 H3 N) (C21 H15 N3) (C12 H27 P)2] (P F6)2, C H2 Cl2'
_chemical_formula_moiety         'C47 H72 N4 P2 Ru 2+, 2F6 P -, C H2 Cl2'
_chemical_formula_sum            'C48 H74 Cl2 F12 N4 P4 Ru'
_chemical_formula_weight         1230.96
_chemical_name_systematic
;
(Acetonitrile)(4'-phenyl-2,2':6',2''-terpyridine)bis(tri-n-butyl-
phosphine)ruthenium(II) bis(hexafluorophosphate) dichloromethane solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.120(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9433(13)
_cell_length_b                   20.9992(13)
_cell_length_c                   15.4852(10)
_cell_measurement_reflns_used    6998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0957
_cell_volume                     6135.3(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       'φ? ω?'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19100
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_correction_T_min  0.7136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     467
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0499
_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)+(0.0866P)²+6.6163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                4961
_reflns_number_total             5404
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww2042.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210421
_cod_database_fobs_code          2210421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.0000 0.159560(15) 0.2500 0.03811(15) Uani d S 1 . .
P P1 -0.02227(5) 0.16437(4) 0.09489(6) 0.0489(2) Uani d . 1 . .
F F1 -0.3174(6) 0.1628(4) -0.1631(5) 0.180(3) Uani d PDU 0.755(8) A 1
F F2 -0.2391(4) 0.1902(3) -0.2524(7) 0.152(3) Uani d PDU 0.755(8) A 1
F F3 -0.3131(3) 0.0624(3) -0.2084(7) 0.143(3) Uani d PDU 0.755(8) A 1
F F4 -0.3375(5) 0.1432(6) -0.3009(6) 0.156(4) Uani d PDU 0.755(8) A 1
F F5 -0.2347(3) 0.0909(3) -0.2971(3) 0.1185(19) Uani d PDU 0.755(8) A 1
F F6 -0.2145(5) 0.1103(5) -0.1610(6) 0.142(3) Uani d PDU 0.755(8) A 1
F F1' -0.2383(11) 0.1636(12) -0.2971(14) 0.143(6) Uani d PDU 0.245(8) A 2
F F2' -0.3487(9) 0.1555(11) -0.2710(16) 0.112(7) Uani d PDU 0.245(8) A 2
F F3' -0.2069(9) 0.1020(12) -0.1817(16) 0.102(6) Uani d PDU 0.245(8) A 2
F F4' -0.2685(13) 0.1883(8) -0.1710(15) 0.145(6) Uani d PDU 0.245(8) A 2
F F5' -0.3196(11) 0.0950(14) -0.1590(14) 0.165(6) Uani d PDU 0.245(8) A 2
F F6' -0.2872(14) 0.0679(8) -0.2846(14) 0.140(6) Uani d PDU 0.245(8) A 2
N N1 0.10658(13) 0.14087(13) 0.23694(17) 0.0426(6) Uani d . 1 . .
N N2 0.0000 0.06662(17) 0.2500 0.0390(8) Uani d S 1 . .
N N3 0.0000 0.2573(2) 0.2500 0.0504(9) Uani d S 1 . .
C C1 0.16032(18) 0.18241(18) 0.2349(2) 0.0510(8) Uani d . 1 B .
H H1A 0.1512 0.2256 0.2414 0.061 Uiso calc R 1 . .
C C2 0.2281(2) 0.16333(18) 0.2235(3) 0.0610(10) Uani d . 1 . .
H H2A 0.2642 0.1933 0.2225 0.073 Uiso calc R 1 B .
C C3 0.24228(19) 0.1000(2) 0.2137(3) 0.0652(10) Uani d . 1 B .
H H3A 0.2880 0.0865 0.2055 0.078 Uiso calc R 1 . .
C C4 0.18791(18) 0.05632(18) 0.2161(2) 0.0549(9) Uani d . 1 . .
H H4A 0.1965 0.0131 0.2094 0.066 Uiso calc R 1 B .
C C5 0.12083(16) 0.07757(15) 0.2286(2) 0.0422(7) Uani d . 1 B .
C C6 0.06045(15) 0.03456(15) 0.23790(19) 0.0405(7) Uani d . 1 B .
C C7 0.06118(16) -0.03097(15) 0.2367(2) 0.0458(7) Uani d . 1 . .
H H7A 0.1027 -0.0524 0.2269 0.055 Uiso calc R 1 B .
C C8 0.0000 -0.0655(2) 0.2500 0.0433(10) Uani d S 1 . .
C C9 0.0000 -0.1362(2) 0.2500 0.0496(11) Uani d S 1 . .
C C10 0.0610(2) -0.16972(18) 0.2748(3) 0.0645(10) Uani d . 1 B .
H H10A 0.1026 -0.1478 0.2916 0.077 Uiso calc R 1 . .
C C11 0.0608(3) -0.2357(2) 0.2750(3) 0.0825(14) Uani d . 1 . .
H H11A 0.1023 -0.2577 0.2923 0.099 Uiso calc R 1 B .
C C12 0.0000 -0.2687(3) 0.2500 0.084(2) Uani d S 1 . .
H H12A 0.0000 -0.3130 0.2500 0.101 Uiso calc SR 1 . .
C C21 0.046(2) 0.2019(18) 0.039(3) 0.070(6) Uani d PDU 0.20(2) B 1
H H21A 0.0876 0.1751 0.0480 0.083 Uiso calc PR 0.20(2) B 1
H H21B 0.0304 0.1992 -0.0227 0.083 Uiso calc PR 0.20(2) B 1
C C22 0.071(2) 0.2694(18) 0.055(3) 0.079(6) Uani d PDU 0.20(2) B 1
H H22A 0.0873 0.2741 0.1159 0.095 Uiso calc PR 0.20(2) B 1
H H22B 0.0311 0.2983 0.0427 0.095 Uiso calc PR 0.20(2) B 1
C C23 0.130(2) 0.287(2) -0.001(2) 0.093(6) Uani d PDU 0.20(2) B 1
H H23A 0.1741 0.2669 0.0226 0.112 Uiso calc PR 0.20(2) B 1
H H23B 0.1191 0.2708 -0.0592 0.112 Uiso calc PR 0.20(2) B 1
C C24 0.141(3) 0.356(2) -0.005(4) 0.129(13) Uani d PDU 0.20(2) B 1
H H24A 0.1726 0.3657 -0.0488 0.194 Uiso calc PR 0.20(2) B 1
H H24B 0.1620 0.3712 0.0502 0.194 Uiso calc PR 0.20(2) B 1
H H24C 0.0966 0.3770 -0.0189 0.194 Uiso calc PR 0.20(2) B 1
C C21' 0.0565(4) 0.1812(5) 0.0368(6) 0.0586(18) Uani d PDU 0.80(2) B 2
H H21C 0.0950 0.1542 0.0607 0.070 Uiso calc PR 0.80(2) B 2
H H21D 0.0460 0.1695 -0.0235 0.070 Uiso calc PR 0.80(2) B 2
C C22' 0.0812(5) 0.2486(5) 0.0407(6) 0.076(2) Uani d PDU 0.80(2) B 2
H H22C 0.0848 0.2629 0.1005 0.091 Uiso calc PR 0.80(2) B 2
H H22D 0.0463 0.2751 0.0081 0.091 Uiso calc PR 0.80(2) B 2
C C23' 0.1536(5) 0.2574(7) 0.0039(6) 0.101(3) Uani d PDU 0.80(2) B 2
H H23C 0.1905 0.2401 0.0448 0.121 Uiso calc PR 0.80(2) B 2
H H23D 0.1539 0.2335 -0.0497 0.121 Uiso calc PR 0.80(2) B 2
C C24' 0.1694(9) 0.3246(8) -0.0129(9) 0.142(5) Uani d PDU 0.80(2) B 2
H H24D 0.2147 0.3278 -0.0359 0.213 Uiso calc PR 0.80(2) B 2
H H24E 0.1703 0.3483 0.0402 0.213 Uiso calc PR 0.80(2) B 2
H H24F 0.1334 0.3417 -0.0542 0.213 Uiso calc PR 0.80(2) B 2
C C25 -0.092(4) 0.224(3) 0.057(3) 0.069(6) Uani d PDU 0.354(13) B 1
H H25A -0.1371 0.2120 0.0776 0.083 Uiso calc PR 0.354(13) B 1
H H25B -0.0793 0.2657 0.0816 0.083 Uiso calc PR 0.354(13) B 1
C C26 -0.102(3) 0.2306(19) -0.042(3) 0.086(5) Uani d PDU 0.354(13) B 1
H H26A -0.1358 0.1989 -0.0644 0.104 Uiso calc PR 0.354(13) B 1
H H26B -0.0570 0.2215 -0.0647 0.104 Uiso calc PR 0.354(13) B 1
C C27 -0.1273(10) 0.2963(12) -0.0728(15) 0.097(5) Uani d PDU 0.354(13) B 1
H H27A -0.0937 0.3282 -0.0499 0.117 Uiso calc PR 0.354(13) B 1
H H27B -0.1291 0.2978 -0.1356 0.117 Uiso calc PR 0.354(13) B 1
C C28 -0.1974(9) 0.3115(13) -0.0458(13) 0.125(7) Uani d PDU 0.354(13) B 1
H H28A -0.2124 0.3522 -0.0690 0.187 Uiso calc PR 0.354(13) B 1
H H28B -0.1952 0.3128 0.0163 0.187 Uiso calc PR 0.354(13) B 1
H H28C -0.2306 0.2794 -0.0671 0.187 Uiso calc PR 0.354(13) B 1
C C25' -0.0871(18) 0.2217(16) 0.0561(16) 0.062(3) Uani d PDU 0.646(13) B 2
H H25C -0.1309 0.2114 0.0810 0.074 Uiso calc PR 0.646(13) B 2
H H25D -0.0717 0.2629 0.0791 0.074 Uiso calc PR 0.646(13) B 2
C C26' -0.1043(17) 0.2291(10) -0.0419(16) 0.086(3) Uani d PDU 0.646(13) B 2
H H26C -0.0613 0.2403 -0.0681 0.103 Uiso calc PR 0.646(13) B 2
H H26D -0.1210 0.1887 -0.0661 0.103 Uiso calc PR 0.646(13) B 2
C C27' -0.1605(7) 0.2801(6) -0.0643(9) 0.115(4) Uani d PDU 0.646(13) B 2
H H27C -0.1796 0.2750 -0.1241 0.138 Uiso calc PR 0.646(13) B 2
H H27D -0.1990 0.2750 -0.0276 0.138 Uiso calc PR 0.646(13) B 2
C C28' -0.1295(8) 0.3450(5) -0.0518(9) 0.150(5) Uani d PDU 0.646(13) B 2
H H28D -0.1660 0.3763 -0.0637 0.225 Uiso calc PR 0.646(13) B 2
H H28E -0.0933 0.3510 -0.0907 0.225 Uiso calc PR 0.646(13) B 2
H H28F -0.1092 0.3496 0.0069 0.225 Uiso calc PR 0.646(13) B 2
C C29 -0.0449(18) 0.0946(17) 0.035(3) 0.061(5) Uani d PDU 0.48(5) B 1
H H29A -0.0391 0.1028 -0.0255 0.073 Uiso calc PR 0.48(5) B 1
H H29B -0.0119 0.0612 0.0546 0.073 Uiso calc PR 0.48(5) B 1
C C30 -0.1194(17) 0.0710(14) 0.043(3) 0.067(4) Uani d PDU 0.48(5) B 1
H H30A -0.1529 0.0977 0.0082 0.080 Uiso calc PR 0.48(5) B 1
H H30B -0.1303 0.0733 0.1025 0.080 Uiso calc PR 0.48(5) B 1
C C31 -0.1262(17) 0.0026(12) 0.0109(18) 0.088(5) Uani d PDU 0.48(5) B 1
H H31A -0.1164 0.0010 -0.0495 0.105 Uiso calc PR 0.48(5) B 1
H H31B -0.0911 -0.0233 0.0439 0.105 Uiso calc PR 0.48(5) B 1
C C32 -0.196(2) -0.0239(14) 0.019(2) 0.120(7) Uani d PDU 0.48(5) B 1
H H32A -0.1981 -0.0669 -0.0020 0.180 Uiso calc PR 0.48(5) B 1
H H32B -0.2314 0.0012 -0.0142 0.180 Uiso calc PR 0.48(5) B 1
H H32C -0.2060 -0.0235 0.0790 0.180 Uiso calc PR 0.48(5) B 1
C C29' -0.0562(17) 0.0855(16) 0.044(2) 0.061(4) Uani d PDU 0.52(5) B 2
H H29C -0.0462 0.0854 -0.0163 0.073 Uiso calc PR 0.52(5) B 2
H H29D -0.0292 0.0511 0.0727 0.073 Uiso calc PR 0.52(5) B 2
C C30' -0.1337(16) 0.0712(13) 0.048(3) 0.070(4) Uani d PDU 0.52(5) B 2
H H30C -0.1615 0.1019 0.0122 0.084 Uiso calc PR 0.52(5) B 2
H H30D -0.1458 0.0757 0.1068 0.084 Uiso calc PR 0.52(5) B 2
C C31' -0.1528(14) 0.0049(11) 0.0160(17) 0.084(5) Uani d PDU 0.52(5) B 2
H H31C -0.1363 -0.0008 -0.0410 0.101 Uiso calc PR 0.52(5) B 2
H H31D -0.1279 -0.0256 0.0547 0.101 Uiso calc PR 0.52(5) B 2
C C32' -0.2287(15) -0.0092(12) 0.0110(15) 0.104(6) Uani d PDU 0.52(5) B 2
H H32D -0.2367 -0.0521 -0.0091 0.155 Uiso calc PR 0.52(5) B 2
H H32E -0.2537 0.0198 -0.0287 0.155 Uiso calc PR 0.52(5) B 2
H H32F -0.2454 -0.0046 0.0674 0.155 Uiso calc PR 0.52(5) B 2
P P2 -0.27772(7) 0.12683(6) -0.22956(9) 0.0781(4) Uani d D 1 . .
C C01 0.0000 0.3099(2) 0.2500 0.0693(16) Uani d SD 1 B .
C C02 0.0000 0.3818(2) 0.2500 0.152(5) Uani d SD 1 . .
H H02A -0.0431 0.3970 0.2195 0.228 Uiso calc PR 0.50 B .
H H02B 0.0399 0.3970 0.2218 0.228 Uiso calc PR 0.50 . .
H H02C 0.0032 0.3970 0.3087 0.228 Uiso calc PR 0.50 . .
Cl Cl2 0.0472(7) 0.4887(7) 0.0382(9) 0.380 Uiso d PD 0.50 . .
Cl Cl1 -0.0276(8) 0.5479(9) 0.1678(10) 0.460 Uiso d PD 0.50 . .
C C03 -0.0383(8) 0.5107(13) 0.0654(13) 0.243(12) Uiso d PD 0.50 . .
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'
Ru Ru -1.2594 0.8363 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Ru N3 . . 180.0 y
N2 Ru N1 . . 79.15(7) y
N3 Ru N1 . . 100.85(7) ?
N2 Ru N1 . 2 79.15(7) ?
N3 Ru N1 . 2 100.85(7) ?
N1 Ru N1 . 2 158.29(15) y
N2 Ru P1 . 2 92.41(2) ?
N3 Ru P1 . 2 87.59(2) ?
N1 Ru P1 . 2 91.13(7) ?
N1 Ru P1 2 2 89.78(7) ?
N2 Ru P1 . . 92.41(2) y
N3 Ru P1 . . 87.59(2) ?
N1 Ru P1 . . 89.78(7) ?
N1 Ru P1 2 . 91.13(7) ?
P1 Ru P1 2 . 175.19(4) y
C29 P1 C25' . . 104.8(18) ?
C29 P1 C21 . . 105.1(18) y
C25' P1 C21 . . 92.5(17) ?
C29 P1 C21' . . 94.2(12) ?
C25' P1 C21' . . 105.6(10) ?
C29 P1 C25 . . 105(3) y
C21 P1 C25 . . 94(2) ?
C21' P1 C25 . . 107(2) ?
C25' P1 C29' . . 104.4(17) ?
C21 P1 C29' . . 114.0(17) ?
C21' P1 C29' . . 102.8(11) ?
C25 P1 C29' . . 104(3) ?
C29 P1 Ru . . 120.1(13) ?
C25' P1 Ru . . 114.7(9) ?
C21 P1 Ru . . 115.6(15) ?
C21' P1 Ru . . 114.7(3) ?
C25 P1 Ru . . 113.4(18) ?
C29' P1 Ru . . 113.3(11) ?
C1 N1 C5 . . 118.3(3) ?
C1 N1 Ru . . 128.5(2) ?
C5 N1 Ru . . 113.21(19) ?
C6 N2 C6 2 . 120.5(4) ?
C6 N2 Ru 2 . 119.77(19) ?
C6 N2 Ru . . 119.77(19) ?
C01 N3 Ru . . 180.0 ?
N1 C1 C2 . . 122.3(3) ?
N1 C1 H1A . . 118.9 ?
C2 C1 H1A . . 118.9 ?
C3 C2 C1 . . 119.5(3) ?
C3 C2 H2A . . 120.2 ?
C1 C2 H2A . . 120.2 ?
C2 C3 C4 . . 119.3(3) ?
C2 C3 H3A . . 120.4 ?
C4 C3 H3A . . 120.4 ?
C5 C4 C3 . . 119.2(3) ?
C5 C4 H4A . . 120.4 ?
C3 C4 H4A . . 120.4 ?
N1 C5 C4 . . 121.5(3) ?
N1 C5 C6 . . 115.2(3) ?
C4 C5 C6 . . 123.3(3) ?
N2 C6 C7 . . 120.5(3) ?
N2 C6 C5 . . 112.4(3) ?
C7 C6 C5 . . 127.0(3) ?
C6 C7 C8 . . 120.5(3) ?
C6 C7 H7A . . 119.8 ?
C8 C7 H7A . . 119.8 ?
C7 C8 C7 2 . 117.5(4) ?
C7 C8 C9 2 . 121.3(2) ?
C7 C8 C9 . . 121.3(2) ?
C10 C9 C10 . 2 118.6(5) ?
C10 C9 C8 . . 120.7(2) ?
C10 C9 C8 2 . 120.7(2) ?
C9 C10 C11 . . 120.6(4) ?
C9 C10 H10A . . 119.7 ?
C11 C10 H10A . . 119.7 ?
C12 C11 C10 . . 120.5(5) ?
C12 C11 H11A . . 119.7 ?
C10 C11 H11A . . 119.7 ?
C11 C12 C11 2 . 119.2(6) ?
C11 C12 H12A 2 . 120.4 ?
C11 C12 H12A . . 120.4 ?
C22 C21 P1 . . 124(2) y
C22 C21 H21A . . 106.4 ?
P1 C21 H21A . . 106.4 ?
C22 C21 H21B . . 106.4 ?
P1 C21 H21B . . 106.4 ?
H21A C21 H21B . . 106.5 ?
C21 C22 C23 . . 111(2) y
C21 C22 H22A . . 109.3 ?
C23 C22 H22A . . 109.3 ?
C21 C22 H22B . . 109.3 ?
C23 C22 H22B . . 109.3 ?
H22A C22 H22B . . 108.0 ?
C24 C23 C22 . . 112(2) y
C24 C23 H23A . . 109.2 ?
C22 C23 H23A . . 109.2 ?
C24 C23 H23B . . 109.2 ?
C22 C23 H23B . . 109.2 ?
H23A C23 H23B . . 107.9 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C22' C21' P1 . . 115.3(5) ?
C22' C21' H21C . . 108.4 ?
P1 C21' H21C . . 108.4 ?
C22' C21' H21D . . 108.4 ?
P1 C21' H21D . . 108.4 ?
H21C C21' H21D . . 107.5 ?
C21' C22' C23' . . 112.6(6) ?
C21' C22' H22C . . 109.1 ?
C23' C22' H22C . . 109.1 ?
C21' C22' H22D . . 109.1 ?
C23' C22' H22D . . 109.1 ?
H22C C22' H22D . . 107.8 ?
C24' C23' C22' . . 112.4(8) ?
C24' C23' H23C . . 109.1 ?
C22' C23' H23C . . 109.1 ?
C24' C23' H23D . . 109.1 ?
C22' C23' H23D . . 109.1 ?
H23C C23' H23D . . 107.9 ?
C23' C24' H24D . . 109.5 ?
C23' C24' H24E . . 109.5 ?
H24D C24' H24E . . 109.5 ?
C23' C24' H24F . . 109.5 ?
H24D C24' H24F . . 109.5 ?
H24E C24' H24F . . 109.5 ?
C26 C25 P1 . . 113(4) ?
C26 C25 H25A . . 109.0 ?
P1 C25 H25A . . 109.0 ?
C26 C25 H25B . . 109.0 ?
P1 C25 H25B . . 109.0 ?
H25A C25 H25B . . 107.8 ?
C25 C26 C27 . . 114(2) ?
C25 C26 H26A . . 108.9 ?
C27 C26 H26A . . 108.9 ?
C25 C26 H26B . . 108.9 ?
C27 C26 H26B . . 108.9 ?
H26A C26 H26B . . 107.7 ?
C28 C27 C26 . . 112(2) ?
C28 C27 H27A . . 109.2 ?
C26 C27 H27A . . 109.2 ?
C28 C27 H27B . . 109.2 ?
C26 C27 H27B . . 109.2 ?
H27A C27 H27B . . 107.9 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26' C25' P1 . . 118.7(18) ?
C26' C25' H25C . . 107.6 ?
P1 C25' H25C . . 107.6 ?
C26' C25' H25D . . 107.6 ?
P1 C25' H25D . . 107.6 ?
H25C C25' H25D . . 107.1 ?
C27' C26' C25' . . 112.2(13) ?
C27' C26' H26C . . 109.2 ?
C25' C26' H26C . . 109.2 ?
C27' C26' H26D . . 109.2 ?
C25' C26' H26D . . 109.2 ?
H26C C26' H26D . . 107.9 ?
C28' C27' C26' . . 110.7(17) ?
C28' C27' H27C . . 109.5 ?
C26' C27' H27C . . 109.5 ?
C28' C27' H27D . . 109.5 ?
C26' C27' H27D . . 109.5 ?
H27C C27' H27D . . 108.1 ?
C27' C28' H28D . . 109.5 ?
C27' C28' H28E . . 109.5 ?
H28D C28' H28E . . 109.5 ?
C27' C28' H28F . . 109.5 ?
H28D C28' H28F . . 109.5 ?
H28E C28' H28F . . 109.5 ?
C30 C29 P1 . . 115(2) ?
C30 C29 H29A . . 108.6 ?
P1 C29 H29A . . 108.6 ?
C30 C29 H29B . . 108.6 ?
P1 C29 H29B . . 108.6 ?
H29A C29 H29B . . 107.6 ?
C29 C30 C31 . . 109.8(15) ?
C29 C30 H30A . . 109.7 ?
C31 C30 H30A . . 109.7 ?
C29 C30 H30B . . 109.7 ?
C31 C30 H30B . . 109.7 ?
H30A C30 H30B . . 108.2 ?
C32 C31 C30 . . 112.7(15) ?
C32 C31 H31A . . 109.1 ?
C30 C31 H31A . . 109.1 ?
C32 C31 H31B . . 109.1 ?
C30 C31 H31B . . 109.1 ?
H31A C31 H31B . . 107.8 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C30' C29' P1 . . 117(2) ?
C30' C29' H29C . . 108.1 ?
P1 C29' H29C . . 108.1 ?
C30' C29' H29D . . 108.1 ?
P1 C29' H29D . . 108.1 ?
H29C C29' H29D . . 107.3 ?
C29' C30' C31' . . 112.3(14) ?
C29' C30' H30C . . 109.1 ?
C31' C30' H30C . . 109.1 ?
C29' C30' H30D . . 109.1 ?
C31' C30' H30D . . 109.1 ?
H30C C30' H30D . . 107.9 ?
C32' C31' C30' . . 114.2(14) ?
C32' C31' H31C . . 108.7 ?
C30' C31' H31C . . 108.7 ?
C32' C31' H31D . . 108.7 ?
C30' C31' H31D . . 108.7 ?
H31C C31' H31D . . 107.6 ?
C31' C32' H32D . . 109.5 ?
C31' C32' H32E . . 109.5 ?
H32D C32' H32E . . 109.5 ?
C31' C32' H32F . . 109.5 ?
H32D C32' H32F . . 109.5 ?
H32E C32' H32F . . 109.5 ?
F6' P2 F1' . . 93.9(12) ?
F1 P2 F4 . . 89.9(5) y
F1 P2 F3 . . 92.3(4) ?
F4 P2 F3 . . 92.4(5) ?
F6' P2 F2' . . 91.6(11) ?
F1' P2 F2' . . 88.8(12) ?
F6' P2 F5' . . 90.1(12) ?
F1' P2 F5' . . 175.4(13) ?
F2' P2 F5' . . 88.8(12) ?
F6' P2 F3' . . 92.8(10) ?
F1' P2 F3' . . 92.4(13) ?
F2' P2 F3' . . 175.3(13) ?
F5' P2 F3' . . 89.6(12) ?
F1 P2 F6 . . 92.6(5) ?
F4 P2 F6 . . 177.1(6) y
F3 P2 F6 . . 89.0(5) ?
F1 P2 F2 . . 90.0(4) y
F4 P2 F2 . . 88.7(5) ?
F3 P2 F2 . . 177.4(4) ?
F6 P2 F2 . . 89.9(6) ?
F1 P2 F5 . . 178.3(5) ?
F4 P2 F5 . . 91.2(4) ?
F3 P2 F5 . . 88.9(4) ?
F6 P2 F5 . . 86.3(4) ?
F2 P2 F5 . . 88.7(4) ?
F6' P2 F4' . . 179.2(14) ?
F1' P2 F4' . . 86.8(11) ?
F2' P2 F4' . . 88.2(10) ?
F5' P2 F4' . . 89.2(12) ?
F3' P2 F4' . . 87.4(11) ?
N3 C01 C02 . . 180.0000(10) y
C01 C02 H02A . . 109.5 ?
C01 C02 H02B . . 109.5 ?
H02A C02 H02B . . 109.5 ?
C01 C02 H02C . . 109.5 ?
H02A C02 H02C . . 109.5 ?
H02B C02 H02C . . 109.5 ?
C03 Cl2 C03 5_565 . 102.7(11) ?
C03 Cl2 Cl2 5_565 5_565 55.0(7) ?
C03 Cl2 Cl2 . 5_565 47.6(8) ?
Cl2 C03 Cl1 5_565 . 153(2) ?
Cl2 C03 Cl2 5_565 . 77.3(11) ?
Cl1 C03 Cl2 . . 107.2(9) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru N2 . 1.952(4) y
Ru N3 . 2.052(4) y
Ru N1 . 2.084(3) ?
Ru N1 2 2.084(3) y
Ru P1 2 2.4035(9) y
Ru P1 . 2.4035(9) ?
P1 C29 . 1.76(3) ?
P1 C25' . 1.79(2) ?
P1 C21 . 1.80(4) ?
P1 C21' . 1.843(8) ?
P1 C25 . 1.89(5) ?
P1 C29' . 1.92(3) ?
F1 P2 . 1.527(5) y
F2 P2 . 1.574(6) y
F3 P2 . 1.557(5) ?
F4 P2 . 1.549(6) y
F5 P2 . 1.574(4) ?
F6 P2 . 1.566(6) ?
F1' P2 . 1.545(12) ?
F2' P2 . 1.558(12) ?
F3' P2 . 1.564(11) ?
F4' P2 . 1.578(11) ?
F5' P2 . 1.558(12) ?
F6' P2 . 1.505(14) ?
N1 C1 . 1.343(4) ?
N1 C5 . 1.365(4) ?
N2 C6 2 1.356(3) ?
N2 C6 . 1.356(3) ?
N3 C01 . 1.106(6) y
C1 C2 . 1.372(5) y
C1 H1A . 0.9300 ?
C2 C3 . 1.367(5) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.382(5) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.377(4) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.475(4) ?
C6 C7 . 1.376(4) ?
C7 C8 . 1.398(4) ?
C7 H7A . 0.9300 ?
C8 C7 2 1.398(4) ?
C8 C9 . 1.484(6) ?
C9 C10 . 1.378(5) ?
C9 C10 2 1.378(5) ?
C10 C11 . 1.385(6) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.370(6) ?
C11 H11A . 0.9300 ?
C12 C11 2 1.370(6) ?
C12 H12A . 0.9300 ?
C21 C22 . 1.508(16) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.535(16) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.469(16) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C21' C22' . 1.491(8) ?
C21' H21C . 0.9700 ?
C21' H21D . 0.9700 ?
C22' C23' . 1.542(8) ?
C22' H22C . 0.9700 ?
C22' H22D . 0.9700 ?
C23' C24' . 1.472(10) ?
C23' H23C . 0.9700 ?
C23' H23D . 0.9700 ?
C24' H24D . 0.9600 ?
C24' H24E . 0.9600 ?
C24' H24F . 0.9600 ?
C25 C26 . 1.521(14) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 C27 . 1.527(16) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.462(15) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C25' C26' . 1.531(10) ?
C25' H25C . 0.9700 ?
C25' H25D . 0.9700 ?
C26' C27' . 1.528(13) ?
C26' H26C . 0.9700 ?
C26' H26D . 0.9700 ?
C27' C28' . 1.489(12) ?
C27' H27C . 0.9700 ?
C27' H27D . 0.9700 ?
C28' H28D . 0.9600 ?
C28' H28E . 0.9600 ?
C28' H28F . 0.9600 ?
C29 C30 . 1.511(12) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C30 C31 . 1.518(13) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 C32 . 1.458(13) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
C29' C30' . 1.504(12) ?
C29' H29C . 0.9700 ?
C29' H29D . 0.9700 ?
C30' C31' . 1.508(12) ?
C30' H30C . 0.9700 ?
C30' H30D . 0.9700 ?
C31' C32' . 1.463(12) ?
C31' H31C . 0.9700 ?
C31' H31D . 0.9700 ?
C32' H32D . 0.9600 ?
C32' H32E . 0.9600 ?
C32' H32F . 0.9600 ?
C01 C02 . 1.508(5) ?
C02 H02A . 0.9600 ?
C02 H02B . 0.9600 ?
C02 H02C . 0.9600 ?
Cl2 C03 5_565 1.60(2) ?
Cl2 C03 . 1.772(5) ?
Cl2 Cl2 5_565 2.11(2) ?
Cl1 C03 . 1.764(5) ?
C03 Cl2 5_565 1.60(2) ?
