#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/75/2217557.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_2217557
loop_
_publ_author_name
'Medlycott, Elaine A.'
'Wang, Jianhua'
'Hanan, Garry S.'
_publ_section_title
;[2,6-Bis(5-chloropyrimidin-2-yl-κN)pyridine-κN](2,2':6',2''-terpyridine-κ³N,N',N'')ruthenium(II)
 bis(hexafluoridophosphate) acetonitrile disolvate
;
_journal_coeditor_code           HY2110
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m326
_journal_page_last               m326
_journal_paper_doi               10.1107/S1600536807068602
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ru (C13 H7 Cl2 N5) (C15 H11 N3)] (P F6)2, 2C2 H3 N'
_chemical_formula_moiety         'C28 H18 Cl2 N8 Ru 2+, 2(F6 P -), 2(C2 H3 N)'
_chemical_formula_sum            'C32 H24 Cl2 F12 N10 P2 Ru'
_chemical_formula_weight         1010.52
_chemical_name_systematic
;[2,6-Bis(5-chloropyrimidin-2-yl)pyridine-κ³N¹,N²,N⁶](2,2':6',2''-
terpyridine-κ³N,N',N'')ruthenium(II)
 bis(hexafluoridophosphate) acetonitrile
disolvate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.3846(2)
_cell_length_b                   62.8985(8)
_cell_length_c                   14.5581(2)
_cell_measurement_reflns_used    7885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.87
_cell_measurement_theta_min      2.81
_cell_volume                     15003.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 2K'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       77
_diffrn_reflns_limit_k_min       -77
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45518
_diffrn_reflns_theta_full        72.97
_diffrn_reflns_theta_max         72.97
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    6.435
_exptl_absorpt_correction_T_max  0.6400
_exptl_absorpt_correction_T_min  0.1900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8032
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.376
_refine_ls_abs_structure_details 'Flack (1983), 3439 Friedel pairs'
_refine_ls_abs_structure_Flack   0.052(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7327
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0495P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                7121
_reflns_number_total             7327
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2110.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (58
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (99
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (148 times).

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 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (58
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (99
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (148 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2217557
_cod_database_fobs_code          2217557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 Ru1 0.290100(12) 0.172144(3) 0.184589(14) 0.01338(6) Uani d . 1 . .
N N1 0.16426(13) 0.16743(3) 0.17514(17) 0.0127(5) Uani d . 1 . .
N N2 0.06878(15) 0.13822(4) 0.16488(17) 0.0192(5) Uani d . 1 . .
N N3 0.28547(14) 0.14071(3) 0.1797(2) 0.0158(4) Uani d . 1 . .
N N4 0.41289(14) 0.16477(4) 0.19327(18) 0.0162(5) Uani d . 1 . .
N N5 0.50172(15) 0.13428(4) 0.19511(18) 0.0185(5) Uani d . 1 . .
N N6 0.30146(14) 0.17985(4) 0.04606(19) 0.0161(5) Uani d . 1 . .
N N7 0.30453(13) 0.20369(3) 0.1912(2) 0.0171(5) Uani d . 1 . .
N N8 0.28073(15) 0.17725(4) 0.32451(18) 0.0164(5) Uani d . 1 . .
Cl Cl1 -0.05599(5) 0.191627(12) 0.18178(7) 0.03047(17) Uani d . 1 . .
Cl Cl2 0.63956(5) 0.185785(12) 0.20297(6) 0.02663(17) Uani d . 1 . .
C C1 0.10321(18) 0.18085(4) 0.1752(2) 0.0187(6) Uani d . 1 . .
H H1 0.1139 0.1957 0.1764 0.022 Uiso calc R 1 . .
C C2 0.02315(19) 0.17372(5) 0.1736(2) 0.0216(6) Uani d . 1 . .
C C3 0.00786(18) 0.15218(5) 0.1673(2) 0.0205(6) Uani d . 1 . .
H H3 -0.0469 0.1473 0.1648 0.025 Uiso calc R 1 . .
C C4 0.14379(17) 0.14580(4) 0.1707(2) 0.0161(6) Uani d . 1 . .
C C5 0.21284(17) 0.13084(4) 0.1747(2) 0.0166(6) Uani d . 1 . .
C C6 0.20777(17) 0.10876(4) 0.1748(2) 0.0179(6) Uani d . 1 . .
H H6 0.1563 0.1018 0.1723 0.021 Uiso calc R 1 . .
C C7 0.27997(18) 0.09704(4) 0.1786(2) 0.0195(6) Uani d . 1 . .
H H7 0.2782 0.0819 0.1792 0.023 Uiso calc R 1 . .
C C8 0.35412(17) 0.10751(4) 0.1814(2) 0.0184(5) Uani d . 1 . .
H H8 0.4036 0.0996 0.1816 0.022 Uiso calc R 1 . .
C C9 0.35616(16) 0.12949(4) 0.1840(2) 0.0157(5) Uani d . 1 . .
C C10 0.42780(17) 0.14324(4) 0.1912(2) 0.0155(5) Uani d . 1 . .
C C11 0.56623(19) 0.14731(5) 0.1980(2) 0.0194(6) Uani d . 1 . .
H H11 0.6197 0.1415 0.1991 0.023 Uiso calc R 1 . .
C C12 0.55631(19) 0.16922(5) 0.1993(2) 0.0195(6) Uani d . 1 . .
C C13 0.47850(17) 0.17753(5) 0.1987(2) 0.0175(6) Uani d . 1 . .
H H13 0.4711 0.1925 0.2022 0.021 Uiso calc R 1 . .
C C21 0.30071(18) 0.16651(5) -0.0258(2) 0.0195(6) Uani d . 1 . .
H H21 0.2985 0.1516 -0.0147 0.023 Uiso calc R 1 . .
C C22 0.3031(2) 0.17365(5) -0.1157(2) 0.0246(7) Uani d . 1 . .
H H22 0.3032 0.1638 -0.1651 0.029 Uiso calc R 1 . .
C C23 0.3053(2) 0.19512(6) -0.1327(2) 0.0264(7) Uani d . 1 . .
H H23 0.3035 0.2003 -0.1939 0.032 Uiso calc R 1 . .
C C24 0.31023(19) 0.20912(5) -0.0588(3) 0.0236(6) Uani d . 1 . .
H H24 0.3144 0.2240 -0.0690 0.028 Uiso calc R 1 . .
C C25 0.30901(18) 0.20109(5) 0.0297(2) 0.0176(6) Uani d . 1 . .
C C26 0.31643(18) 0.21439(5) 0.1127(2) 0.0181(6) Uani d . 1 . .
C C27 0.3406(2) 0.23558(5) 0.1156(2) 0.0229(7) Uani d . 1 . .
H H27 0.3490 0.2434 0.0606 0.028 Uiso calc R 1 . .
C C28 0.3523(2) 0.24505(5) 0.2008(2) 0.0283(7) Uani d . 1 . .
H H28 0.3690 0.2595 0.2040 0.034 Uiso calc R 1 . .
C C29 0.3398(2) 0.23369(5) 0.2810(2) 0.0246(7) Uani d . 1 . .
H H29 0.3481 0.2402 0.3392 0.030 Uiso calc R 1 . .
C C30 0.31470(19) 0.21252(5) 0.2749(2) 0.0193(6) Uani d . 1 . .
C C31 0.29853(18) 0.19766(5) 0.3507(2) 0.0191(6) Uani d . 1 . .
C C32 0.3001(2) 0.20342(5) 0.4418(3) 0.0257(7) Uani d . 1 . .
H H32 0.3149 0.2175 0.4591 0.031 Uiso calc R 1 . .
C C33 0.2797(2) 0.18839(6) 0.5089(2) 0.0262(7) Uani d . 1 . .
H H33 0.2806 0.1922 0.5721 0.031 Uiso calc R 1 . .
C C34 0.25841(19) 0.16815(6) 0.4826(2) 0.0241(7) Uani d . 1 . .
H H34 0.2430 0.1578 0.5270 0.029 Uiso calc R 1 . .
C C35 0.25996(19) 0.16315(5) 0.3895(2) 0.0202(6) Uani d . 1 . .
H H35 0.2457 0.1491 0.3712 0.024 Uiso calc R 1 . .
P P1 0.53369(4) 0.138455(11) -0.06986(7) 0.01995(15) Uani d . 1 . .
F F11 0.55805(15) 0.15979(3) -0.12300(15) 0.0394(5) Uani d . 1 A -1
F F12 0.47251(14) 0.15156(4) -0.00468(16) 0.0489(6) Uani d . 1 A -1
F F13 0.60507(12) 0.14221(4) 0.00174(15) 0.0395(5) Uani d . 1 A -1
F F14 0.59497(16) 0.12565(4) -0.13491(16) 0.0478(6) Uani d . 1 A -1
F F15 0.46190(13) 0.13468(4) -0.14174(17) 0.0456(6) Uani d . 1 A -1
F F16 0.50911(17) 0.11725(4) -0.01669(18) 0.0514(7) Uani d . 1 A -1
P P2 0.55212(6) 0.220273(12) 0.44248(8) 0.02989(19) Uani d . 1 B -3
F F21 0.62202(18) 0.23668(4) 0.41314(18) 0.0620(8) Uani d . 1 B -3
F F22 0.61423(13) 0.20103(4) 0.4277(2) 0.0494(6) Uani d . 1 B -3
F F23 0.52253(16) 0.21836(4) 0.33806(17) 0.0481(6) Uani d . 1 B -3
F F24 0.4896(2) 0.23943(4) 0.45789(19) 0.0691(9) Uani d . 1 B -3
F F25 0.57961(18) 0.22231(4) 0.54775(16) 0.0499(6) Uani d . 1 B -3
F F26 0.48287(14) 0.20363(4) 0.47239(17) 0.0412(5) Uani d . 1 B -3
C C41 0.5921(3) 0.24842(7) 0.1749(4) 0.0671(15) Uani d . 1 . .
H H41A 0.5672 0.2485 0.2362 0.101 Uiso calc R 1 . .
H H41B 0.6125 0.2341 0.1613 0.101 Uiso calc R 1 . .
H H41C 0.5511 0.2524 0.1291 0.101 Uiso calc R 1 . .
C C42 0.6591(3) 0.26342(6) 0.1723(3) 0.0385(9) Uani d . 1 . .
N N43 0.7112(2) 0.27540(5) 0.1708(3) 0.0412(9) Uani d . 1 . .
C C51 0.5307(3) 0.20455(7) -0.0195(3) 0.0445(10) Uani d . 1 . .
H H51A 0.5680 0.2005 0.0302 0.067 Uiso calc R 1 . .
H H51B 0.4951 0.1925 -0.0341 0.067 Uiso calc R 1 . .
H H51C 0.4974 0.2167 0.0000 0.067 Uiso calc R 1 . .
C C52 0.5776(2) 0.21037(5) -0.1004(3) 0.0301(8) Uani d . 1 . .
N N53 0.6152(2) 0.21498(5) -0.1637(2) 0.0403(8) 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 0.0181 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'
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'
Cl Cl 0.3639 0.7018 '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_publ_flag
N3 Ru1 N7 175.35(9) y
N3 Ru1 N8 100.81(12) y
N7 Ru1 N8 78.90(12) y
N3 Ru1 N4 79.37(9) y
N7 Ru1 N4 96.00(9) y
N8 Ru1 N4 92.69(10) y
N3 Ru1 N6 101.62(11) y
N7 Ru1 N6 78.75(11) y
N8 Ru1 N6 157.58(9) y
N4 Ru1 N6 91.40(10) y
N3 Ru1 N1 79.51(9) y
N7 Ru1 N1 105.12(9) y
N8 Ru1 N1 90.79(10) y
N4 Ru1 N1 158.87(9) y
N6 Ru1 N1 93.30(10) y
C1 N1 C4 116.3(2) n
C1 N1 RU1 131.55(19) n
C4 N1 RU1 112.15(18) n
C4 N2 C3 117.3(3) n
C5 N3 C9 121.2(2) n
C5 N3 RU1 119.80(18) n
C9 N3 RU1 119.00(18) n
C13 N4 C10 116.5(2) n
C13 N4 RU1 130.4(2) n
C10 N4 RU1 113.08(18) n
C10 N5 C11 117.3(2) n
C21 N6 C25 118.5(3) n
C21 N6 RU1 127.5(2) n
C25 N6 RU1 113.9(2) n
C26 N7 C30 123.0(2) n
C26 N7 RU1 118.3(2) n
C30 N7 RU1 117.8(2) n
C35 N8 C31 118.5(3) n
C35 N8 RU1 127.7(2) n
C31 N8 RU1 113.8(2) n
N1 C1 C2 121.0(3) n
N1 C1 H1 119.5 ?
C2 C1 H1 119.5 ?
C3 C2 C1 119.3(3) n
C3 C2 CL1 120.6(2) n
C1 C2 CL1 120.0(2) n
N2 C3 C2 120.9(3) n
N2 C3 H3 119.6 ?
C2 C3 H3 119.6 ?
N2 C4 N1 125.1(3) n
N2 C4 C5 119.1(3) n
N1 C4 C5 115.7(2) n
N3 C5 C6 120.9(3) n
N3 C5 C4 112.8(2) n
C6 C5 C4 126.3(3) n
C5 C6 C7 118.5(3) n
C5 C6 H6 120.8 ?
C7 C6 H6 120.8 ?
C8 C7 C6 119.7(2) n
C8 C7 H7 120.2 ?
C6 C7 H7 120.2 ?
C7 C8 C9 119.9(3) n
C7 C8 H8 120.1 ?
C9 C8 H8 120.1 ?
N3 C9 C8 119.8(2) n
N3 C9 C10 112.4(2) n
C8 C9 C10 127.8(2) n
N5 C10 N4 125.1(3) n
N5 C10 C9 118.7(2) n
N4 C10 C9 116.2(2) n
N5 C11 C12 121.1(3) n
N5 C11 H11 119.5 ?
C12 C11 H11 119.5 ?
C13 C12 C11 119.0(3) n
C13 C12 CL2 120.3(2) n
C11 C12 CL2 120.7(2) n
N4 C13 C12 120.9(3) n
N4 C13 H13 119.5 ?
C12 C13 H13 119.5 ?
N6 C21 C22 122.3(3) n
N6 C21 H21 118.9 ?
C22 C21 H21 118.9 ?
C23 C22 C21 119.4(3) n
C23 C22 H22 120.3 ?
C21 C22 H22 120.3 ?
C22 C23 C24 118.9(3) n
C22 C23 H23 120.5 ?
C24 C23 H23 120.5 ?
C25 C24 C23 119.2(3) n
C25 C24 H24 120.4 ?
C23 C24 H24 120.4 ?
N6 C25 C24 121.5(3) n
N6 C25 C26 114.8(3) n
C24 C25 C26 123.7(3) n
N7 C26 C27 119.8(3) n
N7 C26 C25 113.7(3) n
C27 C26 C25 126.3(3) n
C28 C27 C26 118.5(3) n
C28 C27 H27 120.7 ?
C26 C27 H27 120.7 ?
C29 C28 C27 120.7(3) n
C29 C28 H28 119.6 ?
C27 C28 H28 119.6 ?
C28 C29 C30 118.8(3) n
C28 C29 H29 120.6 ?
C30 C29 H29 120.6 ?
N7 C30 C29 119.1(3) n
N7 C30 C31 113.2(3) n
C29 C30 C31 127.7(3) n
N8 C31 C32 121.3(3) n
N8 C31 C30 115.1(3) n
C32 C31 C30 123.6(3) n
C31 C32 C33 119.4(3) n
C31 C32 H32 120.3 ?
C33 C32 H32 120.3 ?
C34 C33 C32 119.5(3) n
C34 C33 H33 120.3 ?
C32 C33 H33 120.3 ?
C33 C34 C35 118.4(3) n
C33 C34 H34 120.8 ?
C35 C34 H34 120.8 ?
N8 C35 C34 122.9(3) n
N8 C35 H35 118.6 ?
C34 C35 H35 118.6 ?
F13 P1 F15 179.9(2) n
F13 P1 F16 89.53(13) n
F15 P1 F16 90.45(13) n
F13 P1 F14 90.07(13) n
F15 P1 F14 89.98(15) n
F16 P1 F14 91.42(15) n
F13 P1 F11 90.51(12) n
F15 P1 F11 89.51(13) n
F16 P1 F11 179.77(18) n
F14 P1 F11 88.81(14) n
F13 P1 F12 89.74(14) n
F15 P1 F12 90.21(13) n
F16 P1 F12 89.14(15) n
F14 P1 F12 179.41(16) n
F11 P1 F12 90.63(14) n
F22 P2 F24 179.57(19) n
F22 P2 F21 89.79(15) n
F24 P2 F21 90.59(18) n
F22 P2 F23 90.44(15) n
F24 P2 F23 89.76(15) n
F21 P2 F23 90.67(14) n
F22 P2 F25 90.61(16) n
F24 P2 F25 89.19(15) n
F21 P2 F25 90.15(13) n
F23 P2 F25 178.67(18) n
F22 P2 F26 89.60(12) n
F24 P2 F26 90.02(16) n
F21 P2 F26 179.30(17) n
F23 P2 F26 89.68(13) n
F25 P2 F26 89.51(14) n
C42 C41 H41A 109.5 ?
C42 C41 H41B 109.5 ?
H41A C41 H41B 109.5 ?
C42 C41 H41C 109.5 ?
H41A C41 H41C 109.5 ?
H41B C41 H41C 109.5 ?
N43 C42 C41 179.1(5) n
C52 C51 H51A 109.5 ?
C52 C51 H51B 109.5 ?
H51A C51 H51B 109.5 ?
C52 C51 H51C 109.5 ?
H51A C51 H51C 109.5 ?
H51B C51 H51C 109.5 ?
N53 C52 C51 179.4(5) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N1 2.088(2) y
Ru1 N3 1.980(2) y
Ru1 N4 2.069(2) y
Ru1 N6 2.083(3) y
Ru1 N7 2.000(2) y
Ru1 N8 2.068(3) y
N1 C1 1.309(4) n
N1 C4 1.403(3) n
N2 C4 1.321(4) n
N2 C3 1.330(4) n
N3 C5 1.344(4) n
N3 C9 1.358(3) n
N4 C13 1.344(4) n
N4 C10 1.376(3) n
N5 C10 1.337(3) n
N5 C11 1.339(4) n
N6 C21 1.342(4) n
N6 C25 1.363(4) n
N7 C26 1.340(4) n
N7 C30 1.349(4) n
N8 C35 1.341(4) n
N8 C31 1.370(4) n
Cl1 C2 1.722(3) n
Cl2 C12 1.717(3) n
C1 C2 1.386(4) n
C1 H1 0.95 ?
C2 C3 1.381(4) n
C3 H3 0.95 ?
C4 C5 1.473(4) n
C5 C6 1.391(4) n
C6 C7 1.395(4) n
C6 H6 0.95 ?
C7 C8 1.382(4) n
C7 H7 0.95 ?
C8 C9 1.383(4) n
C8 H8 0.95 ?
C9 C10 1.462(4) n
C11 C12 1.387(4) n
C11 H11 0.95 ?
C12 C13 1.378(4) n
C13 H13 0.95 ?
C21 C22 1.383(5) n
C21 H21 0.95 ?
C22 C23 1.374(5) n
C22 H22 0.95 ?
C23 C24 1.393(5) n
C23 H23 0.95 ?
C24 C25 1.383(5) n
C24 H24 0.95 ?
C25 C26 1.475(4) n
C26 C27 1.391(4) n
C27 C28 1.389(5) n
C27 H27 0.95 ?
C28 C29 1.384(5) n
C28 H28 0.95 ?
C29 C30 1.396(4) n
C29 H29 0.95 ?
C30 C31 1.471(4) n
C31 C32 1.375(5) n
C32 C33 1.399(5) n
C32 H32 0.95 ?
C33 C34 1.375(5) n
C33 H33 0.95 ?
C34 C35 1.392(4) n
C34 H34 0.95 ?
C35 H35 0.95 ?
P1 F13 1.584(2) n
P1 F15 1.592(2) n
P1 F16 1.594(2) n
P1 F14 1.598(2) n
P1 F11 1.599(2) n
P1 F12 1.608(2) n
P2 F22 1.596(2) n
P2 F24 1.598(3) n
P2 F21 1.600(2) n
P2 F23 1.600(3) n
P2 F25 1.602(2) n
P2 F26 1.604(2) n
C41 C42 1.448(6) n
C41 H41a 0.98 ?
C41 H41b 0.98 ?
C41 H41c 0.98 ?
C42 N43 1.140(5) n
C51 C52 1.453(5) n
C51 H51a 0.98 ?
C51 H51b 0.98 ?
C51 H51c 0.98 ?
C52 N53 1.145(5) n
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_publ_flag
N3 RU1 N1 C1 178.0(3) n
N7 RU1 N1 C1 -1.6(3) n
N8 RU1 N1 C1 77.1(3) n
N4 RU1 N1 C1 176.7(3) n
N6 RU1 N1 C1 -80.8(3) n
N3 RU1 N1 C4 0.1(2) n
N7 RU1 N1 C4 -179.5(2) n
N8 RU1 N1 C4 -100.8(2) n
N4 RU1 N1 C4 -1.3(4) n
N6 RU1 N1 C4 101.3(2) n
N8 RU1 N3 C5 87.7(3) n
N4 RU1 N3 C5 178.4(3) n
N6 RU1 N3 C5 -92.3(3) n
N1 RU1 N3 C5 -1.1(3) n
N8 RU1 N3 C9 -90.5(3) n
N4 RU1 N3 C9 0.2(3) n
N6 RU1 N3 C9 89.5(3) n
N1 RU1 N3 C9 -179.3(3) n
N3 RU1 N4 C13 178.7(3) n
N7 RU1 N4 C13 -1.7(3) n
N8 RU1 N4 C13 -80.8(3) n
N6 RU1 N4 C13 77.2(3) n
N1 RU1 N4 C13 -179.9(2) n
N3 RU1 N4 C10 0.1(2) n
N7 RU1 N4 C10 179.7(2) n
N8 RU1 N4 C10 100.6(2) n
N6 RU1 N4 C10 -101.4(2) n
N1 RU1 N4 C10 1.4(4) n
N3 RU1 N6 C21 3.4(3) n
N7 RU1 N6 C21 178.7(3) n
N8 RU1 N6 C21 -176.7(2) n
N4 RU1 N6 C21 82.9(3) n
N1 RU1 N6 C21 -76.5(2) n
N3 RU1 N6 C25 -177.8(2) n
N7 RU1 N6 C25 -2.5(2) n
N8 RU1 N6 C25 2.2(4) n
N4 RU1 N6 C25 -98.3(2) n
N1 RU1 N6 C25 102.3(2) n
N8 RU1 N7 C26 179.8(2) n
N4 RU1 N7 C26 88.3(2) n
N6 RU1 N7 C26 -2.0(2) n
N1 RU1 N7 C26 -92.4(2) n
N8 RU1 N7 C30 10.2(2) n
N4 RU1 N7 C30 -81.4(2) n
N6 RU1 N7 C30 -171.6(2) n
N1 RU1 N7 C30 98.0(2) n
N3 RU1 N8 C35 -12.3(3) n
N7 RU1 N8 C35 172.5(3) n
N4 RU1 N8 C35 -91.9(3) n
N6 RU1 N8 C35 167.8(2) n
N1 RU1 N8 C35 67.2(3) n
N3 RU1 N8 C31 167.6(2) n
N7 RU1 N8 C31 -7.6(2) n
N4 RU1 N8 C31 87.9(2) n
N6 RU1 N8 C31 -12.3(4) n
N1 RU1 N8 C31 -112.9(2) n
C4 N1 C1 C2 1.8(4) n
RU1 N1 C1 C2 -176.1(2) n
N1 C1 C2 C3 -3.1(5) n
N1 C1 C2 CL1 175.5(3) n
C4 N2 C3 C2 1.5(4) n
C1 C2 C3 N2 1.5(5) n
CL1 C2 C3 N2 -177.1(2) n
C3 N2 C4 N1 -3.0(4) n
C3 N2 C4 C5 175.8(3) n
C1 N1 C4 N2 1.3(4) n
RU1 N1 C4 N2 179.6(2) n
C1 N1 C4 C5 -177.4(3) n
RU1 N1 C4 C5 0.8(3) n
C9 N3 C5 C6 0.7(6) n
RU1 N3 C5 C6 -177.5(3) n
C9 N3 C5 C4 180.0(3) n
RU1 N3 C5 C4 1.8(4) n
N2 C4 C5 N3 179.5(3) n
N1 C4 C5 N3 -1.7(4) n
N2 C4 C5 C6 -1.3(5) n
N1 C4 C5 C6 177.6(3) n
N3 C5 C6 C7 -1.1(5) n
C4 C5 C6 C7 179.7(3) n
C5 C6 C7 C8 -0.5(6) n
C6 C7 C8 C9 2.5(6) n
C5 N3 C9 C8 1.3(5) n
RU1 N3 C9 C8 179.5(3) n
C5 N3 C9 C10 -178.7(3) n
RU1 N3 C9 C10 -0.5(4) n
C7 C8 C9 N3 -2.9(5) n
C7 C8 C9 C10 177.1(3) n
C11 N5 C10 N4 -2.5(5) n
C11 N5 C10 C9 177.4(3) n
C13 N4 C10 N5 0.7(5) n
RU1 N4 C10 N5 179.5(3) n
C13 N4 C10 C9 -179.2(3) n
RU1 N4 C10 C9 -0.4(4) n
N3 C9 C10 N5 -179.4(3) n
C8 C9 C10 N5 0.6(5) n
N3 C9 C10 N4 0.6(4) n
C8 C9 C10 N4 -179.4(3) n
C10 N5 C11 C12 1.7(4) n
N5 C11 C12 C13 0.7(5) n
N5 C11 C12 CL2 -180.0(2) n
C10 N4 C13 C12 1.9(4) n
RU1 N4 C13 C12 -176.7(2) n
C11 C12 C13 N4 -2.6(5) n
CL2 C12 C13 N4 178.1(2) n
C25 N6 C21 C22 -3.4(5) n
RU1 N6 C21 C22 175.4(2) n
N6 C21 C22 C23 -0.8(5) n
C21 C22 C23 C24 3.9(5) n
C22 C23 C24 C25 -2.9(5) n
C21 N6 C25 C24 4.5(4) n
RU1 N6 C25 C24 -174.5(2) n
C21 N6 C25 C26 -174.9(3) n
RU1 N6 C25 C26 6.1(3) n
C23 C24 C25 N6 -1.3(5) n
C23 C24 C25 C26 178.0(3) n
C30 N7 C26 C27 0.2(4) n
RU1 N7 C26 C27 -168.9(2) n
C30 N7 C26 C25 174.8(3) n
RU1 N7 C26 C25 5.7(3) n
N6 C25 C26 N7 -7.7(4) n
C24 C25 C26 N7 172.9(3) n
N6 C25 C26 C27 166.5(3) n
C24 C25 C26 C27 -12.9(5) n
N7 C26 C27 C28 0.4(5) n
C25 C26 C27 C28 -173.5(3) n
C26 C27 C28 C29 -0.2(5) n
C27 C28 C29 C30 -0.4(5) n
C26 N7 C30 C29 -0.9(4) n
RU1 N7 C30 C29 168.3(2) n
C26 N7 C30 C31 -179.7(3) n
RU1 N7 C30 C31 -10.6(3) n
C28 C29 C30 N7 1.0(5) n
C28 C29 C30 C31 179.6(3) n
C35 N8 C31 C32 3.9(4) n
RU1 N8 C31 C32 -176.0(2) n
C35 N8 C31 C30 -175.6(3) n
RU1 N8 C31 C30 4.5(3) n
N7 C30 C31 N8 3.6(4) n
C29 C30 C31 N8 -175.1(3) n
N7 C30 C31 C32 -175.9(3) n
C29 C30 C31 C32 5.4(5) n
N8 C31 C32 C33 -2.8(5) n
C30 C31 C32 C33 176.7(3) n
C31 C32 C33 C34 0.0(5) n
C32 C33 C34 C35 1.6(5) n
C31 N8 C35 C34 -2.3(5) n
RU1 N8 C35 C34 177.6(2) n
C33 C34 C35 N8 -0.5(5) n
