#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/73/2207323.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_2207323
loop_
_publ_author_name
'Medlycott, Elaine A.'
'Schaper, Frank'
' Hanan, Garry S.'
_publ_section_title
;
 A hybrid bidentate and tridentate ruthenium(II) complex incorporating
 triazine and polypyridine carbene ligands
;
_journal_coeditor_code           OM6263
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2311
_journal_page_last               m2313
_journal_paper_doi               10.1107/S1600536805032216
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ru (C2 H3 N) (C19 H12 Br N5) (C13 H10 N4)] (P F6)2, 0.5C2 H3 N'
_chemical_formula_moiety         'C34 H25 Br N10 Ru1, 2P F6, 0.5C2 H3 N'
_chemical_formula_sum            'C35 H26.5 Br F12 N10.5 P2 Ru'
_chemical_formula_weight         1065.09
_chemical_name_systematic
;
(acetonitrile)[4-(4-bromophenyl)-2,6-di-2-pyridyl-1,3,5-triazine](1,3-di-2-
pyridyl-2,3-dihydro-1H-imidazolyl)ruthenium(II) bis(hexafluorophosphate
;
_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                 105.9060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.3866(4)
_cell_length_b                   13.9391(2)
_cell_length_c                   15.3229(2)
_cell_measurement_reflns_used    7159
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.60
_cell_measurement_theta_min      3.00
_cell_volume                     7679.57(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART 2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            91815
_diffrn_reflns_theta_full        72.69
_diffrn_reflns_theta_max         72.69
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.252
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0549P)²+23.72P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                7399
_reflns_number_total             7443
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om6263.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (69
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 (130
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 (6
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 (146 times).

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

The following automatic conversions were performed:

'_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 (69
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 (130
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 (6
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 (146 times).

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_original_formula_sum        'C35 H26.50 Br F12 N10.50 P2 Ru'
_cod_database_code               2207323
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_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
_atom_site_type_symbol
Ru1 0.142574(5) 0.307354(13) 0.313088(12) 0.01971(7) Uani d . 1 . . Ru
N1 0.18185(6) 0.25072(15) 0.42554(14) 0.0219(4) Uani d . 1 . . N
N2 0.14767(6) 0.17625(15) 0.27284(14) 0.0201(4) Uani d . 1 . . N
N3 0.10344(6) 0.30530(14) 0.18457(14) 0.0208(4) Uani d . 1 . . N
N4 0.17406(6) 0.02365(15) 0.30553(14) 0.0223(4) Uani d . 1 . . N
N5 0.12660(6) 0.05402(15) 0.16698(14) 0.0214(4) Uani d . 1 . . N
N6 0.13519(6) 0.44375(16) 0.36328(14) 0.0259(5) Uani d . 1 . . N
N7 0.08293(7) 0.37067(19) 0.38041(16) 0.0329(5) Uani d . 1 . . N
N8 0.07311(7) 0.21884(19) 0.36325(16) 0.0333(5) Uani d . 1 . . N
N9 0.10739(7) 0.0772(2) 0.40972(18) 0.0378(6) Uani d . 1 . . N
N10 0.18430(6) 0.35710(14) 0.25505(14) 0.0211(4) Uani d . 1 . . N
C1 0.19749(7) 0.29214(19) 0.50608(18) 0.0253(5) Uani d . 1 . . C
H1 0.1920 0.3575 0.5143 0.030 Uiso calc R 1 . . H
C2 0.22131(8) 0.2435(2) 0.57765(18) 0.0289(6) Uani d . 1 . . C
H2 0.2319 0.2751 0.6337 0.035 Uiso calc R 1 . . H
C3 0.22954(8) 0.1483(2) 0.56650(18) 0.0295(6) Uani d . 1 . . C
H3 0.2456 0.1135 0.6150 0.035 Uiso calc R 1 . . H
C4 0.21411(7) 0.10421(19) 0.48358(18) 0.0264(5) Uani d . 1 . . C
H4 0.2196 0.0391 0.4741 0.032 Uiso calc R 1 . . H
C5 0.19059(7) 0.15691(19) 0.41489(17) 0.0228(5) Uani d . 1 . . C
C6 0.17111(7) 0.11446(18) 0.32693(16) 0.0213(5) Uani d . 1 . . C
C7 0.15058(7) -0.00418(18) 0.22590(16) 0.0210(5) Uani d . 1 . . C
C8 0.12654(7) 0.14395(17) 0.19304(16) 0.0203(5) Uani d . 1 . . C
C9 0.10076(7) 0.21776(17) 0.14222(16) 0.0201(5) Uani d . 1 . . C
C10 0.07427(7) 0.19725(18) 0.06221(18) 0.0244(5) Uani d . 1 . . C
H10 0.0737 0.1364 0.0339 0.029 Uiso calc R 1 . . H
C11 0.04833(7) 0.26812(19) 0.02370(18) 0.0271(5) Uani d . 1 . . C
H11 0.0296 0.2562 -0.0312 0.033 Uiso calc R 1 . . H
C12 0.05043(7) 0.35576(19) 0.06679(18) 0.0263(5) Uani d . 1 . . C
H12 0.0328 0.4046 0.0422 0.032 Uiso calc R 1 . . H
C13 0.07832(7) 0.37222(18) 0.14600(17) 0.0233(5) Uani d . 1 . . C
H13 0.0797 0.4334 0.1741 0.028 Uiso calc R 1 . . H
C14 0.14952(7) -0.10704(18) 0.20241(16) 0.0222(5) Uani d . 1 . . C
C15 0.17283(7) -0.17269(19) 0.25924(18) 0.0262(5) Uani d . 1 . . C
H15 0.1902 -0.1510 0.3133 0.031 Uiso calc R 1 . . H
C16 0.17092(8) -0.26936(19) 0.23746(19) 0.0277(5) Uani d . 1 . . C
H16 0.1872 -0.3141 0.2752 0.033 Uiso calc R 1 . . H
C17 0.14502(8) -0.29930(17) 0.16033(19) 0.0250(5) Uani d . 1 . . C
C18 0.12144(10) -0.2361(2) 0.1032(2) 0.0427(8) Uani d . 1 . . C
H18 0.1037 -0.2586 0.0502 0.051 Uiso calc R 1 . . H
C19 0.12387(10) -0.1394(2) 0.1242(2) 0.0394(7) Uani d . 1 . . C
H19 0.1079 -0.0950 0.0850 0.047 Uiso calc R 1 . . H
C21 0.15932(9) 0.5177(2) 0.37773(18) 0.0309(6) Uani d . 1 . . C
H21 0.1820 0.5105 0.3616 0.037 Uiso calc R 1 . . H
C22 0.15242(11) 0.6040(2) 0.4153(2) 0.0402(7) Uani d . 1 . . C
H22 0.1704 0.6541 0.4266 0.048 Uiso calc R 1 . . H
C23 0.11897(11) 0.6158(2) 0.4359(2) 0.0436(8) Uani d . 1 . . C
H23 0.1133 0.6750 0.4598 0.052 Uiso calc R 1 . . H
C24 0.09378(10) 0.5413(2) 0.4215(2) 0.0413(8) Uani d . 1 . . C
H24 0.0704 0.5484 0.4342 0.050 Uiso calc R 1 . . H
C25 0.10358(8) 0.4558(2) 0.38804(18) 0.0312(6) Uani d . 1 . . C
C26 0.04870(9) 0.3534(3) 0.3973(2) 0.0444(8) Uani d . 1 . . C
H26 0.0328 0.3993 0.4134 0.053 Uiso calc R 1 . . H
C27 0.04274(9) 0.2592(3) 0.3864(2) 0.0455(8) Uani d . 1 . . C
H27 0.0216 0.2255 0.3931 0.055 Uiso calc R 1 . . H
C28 0.09828(8) 0.2871(2) 0.35946(18) 0.0283(5) Uani d . 1 . . C
C29 0.07769(8) 0.1171(2) 0.3525(2) 0.0344(6) Uani d . 1 . . C
C30 0.11077(10) -0.0183(3) 0.4032(2) 0.0423(7) Uani d . 1 . . C
H30 0.1316 -0.0490 0.4432 0.051 Uiso calc R 1 . . H
C31 0.08558(11) -0.0740(3) 0.3414(3) 0.0513(9) Uani d . 1 . . C
H31 0.0886 -0.1415 0.3395 0.062 Uiso calc R 1 . . H
C32 0.05575(12) -0.0289(3) 0.2823(3) 0.0593(10) Uani d . 1 . . C
H32 0.0383 -0.0652 0.2378 0.071 Uiso calc R 1 . . H
C33 0.05122(10) 0.0701(3) 0.2879(2) 0.0469(8) Uani d . 1 . . C
H33 0.0307 0.1029 0.2488 0.056 Uiso calc R 1 . . H
C34 0.23053(9) 0.4325(2) 0.1752(2) 0.0351(6) Uani d . 1 . . C
H34A 0.2236 0.4995 0.1602 0.053 Uiso calc R 1 . . H
H34B 0.2299 0.3972 0.1195 0.053 Uiso calc R 1 . . H
H34C 0.2557 0.4299 0.2165 0.053 Uiso calc R 1 . . H
C35 0.20432(7) 0.38918(18) 0.21922(17) 0.0247(5) Uani d . 1 . . C
Br1 0.141581(8) -0.431946(19) 0.129689(19) 0.02965(8) Uani d . 1 . . Br
P1 0.02771(4) 0.61929(12) 0.19456(10) 0.0357(3) Uani d P 0.50 A -1 P
F11 0.07104(11) 0.6040(3) 0.2151(3) 0.0464(9) Uani d P 0.50 A -1 F
F12 0.03087(17) 0.7201(4) 0.1484(4) 0.0670(15) Uani d P 0.50 A -1 F
F13 0.03302(13) 0.6692(4) 0.2905(3) 0.0604(13) Uani d P 0.50 A -1 F
F14 0.02479(14) 0.5166(4) 0.2384(3) 0.0676(13) Uani d P 0.50 A -1 F
F15 0.0207(4) 0.5673(14) 0.0942(14) 0.068(4) Uani d P 0.50 A -1 F
F16 -0.01649(12) 0.6334(4) 0.1724(3) 0.0629(13) Uani d P 0.50 A -1 F
C41 0.0491(3) 0.7352(5) 0.1863(7) 0.0449(18) Uani d P 0.50 B -2 C
H41A 0.0734 0.7261 0.2300 0.067 Uiso calc PR 0.50 B -2 H
H41B 0.0304 0.7483 0.2189 0.067 Uiso calc PR 0.50 B -2 H
H41C 0.0502 0.7894 0.1464 0.067 Uiso calc PR 0.50 B -2 H
C42 0.03877(19) 0.6480(5) 0.1317(4) 0.0390(14) Uani d P 0.50 B -2 C
N43 0.0319(6) 0.582(2) 0.096(2) 0.052(4) Uani d P 0.50 B -2 N
P21 0.0000 1.0000 0.0000 0.0320(2) Uani d S 1 . . P
F21 -0.00703(6) 0.92138(15) 0.06942(14) 0.0500(5) Uani d . 1 . . F
F22 0.00844(6) 1.07928(14) 0.07926(14) 0.0493(5) Uani d . 1 . . F
F23 0.04289(5) 0.97301(15) 0.02578(17) 0.0556(6) Uani d . 1 . . F
P31 0.22322(2) 0.14301(5) 0.11019(5) 0.02871(15) Uani d . 1 . . P
F31 0.25852(5) 0.07172(14) 0.13229(15) 0.0483(5) Uani d . 1 . . F
F32 0.19722(5) 0.05283(13) 0.11202(13) 0.0423(4) Uani d . 1 . . F
F33 0.21765(7) 0.12697(14) 0.00452(12) 0.0522(5) Uani d . 1 . . F
F34 0.25004(6) 0.23142(14) 0.11055(14) 0.0531(5) Uani d . 1 . . F
F35 0.22901(6) 0.15784(14) 0.21724(12) 0.0477(5) Uani d . 1 . . F
F36 0.18787(6) 0.21233(15) 0.09039(16) 0.0602(6) Uani d . 1 . . F
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'
Br Br -0.6763 1.2805 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 RU1 C28 . . 98.21(10) n
N2 RU1 N1 . . 78.44(8) y
C28 RU1 N1 . . 96.74(9) n
N2 RU1 N6 . . 175.73(8) n
C28 RU1 N6 . . 77.97(11) y
N1 RU1 N6 . . 99.99(8) n
N2 RU1 N3 . . 78.18(8) y
C28 RU1 N3 . . 84.22(10) n
N1 RU1 N3 . . 156.50(8) y
N6 RU1 N3 . . 103.15(8) n
N2 RU1 N10 . . 91.54(8) n
C28 RU1 N10 . . 167.91(10) y
N1 RU1 N10 . . 92.18(8) n
N6 RU1 N10 . . 92.49(8) y
N3 RU1 N10 . . 90.84(8) n
C1 N1 C5 . . 117.5(2) n
C1 N1 RU1 . . 128.79(18) n
C5 N1 RU1 . . 113.57(16) n
C8 N2 C6 . . 118.1(2) n
C8 N2 RU1 . . 121.23(17) n
C6 N2 RU1 . . 120.61(17) n
C13 N3 C9 . . 117.3(2) n
C13 N3 RU1 . . 128.73(17) n
C9 N3 RU1 . . 113.32(16) n
C6 N4 C7 . . 115.0(2) n
C8 N5 C7 . . 115.1(2) n
C25 N6 C21 . . 117.2(2) n
C25 N6 RU1 . . 115.48(19) n
C21 N6 RU1 . . 127.18(18) n
C28 N7 C26 . . 111.1(3) n
C28 N7 C25 . . 118.7(2) n
C26 N7 C25 . . 130.0(3) n
C28 N8 C27 . . 110.5(3) n
C28 N8 C29 . . 125.6(2) n
C27 N8 C29 . . 123.7(3) n
C29 N9 C30 . . 116.3(3) n
C35 N10 RU1 . . 173.8(2) n
N1 C1 C2 . . 122.7(3) n
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
C3 C2 C1 . . 119.2(2) n
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 119.2(2) n
C2 C3 H3 . . 120.4 ?
C4 C3 H3 . . 120.4 ?
C5 C4 C3 . . 118.7(3) n
C5 C4 H4 . . 120.7 ?
C3 C4 H4 . . 120.7 ?
N1 C5 C4 . . 122.7(2) n
N1 C5 C6 . . 114.8(2) n
C4 C5 C6 . . 122.4(2) n
N4 C6 N2 . . 123.2(2) n
N4 C6 C5 . . 124.1(2) n
N2 C6 C5 . . 112.6(2) n
N4 C7 N5 . . 125.3(2) n
N4 C7 C14 . . 117.8(2) n
N5 C7 C14 . . 116.8(2) n
N5 C8 N2 . . 123.2(2) n
N5 C8 C9 . . 124.0(2) n
N2 C8 C9 . . 112.6(2) n
N3 C9 C10 . . 123.1(2) n
N3 C9 C8 . . 114.7(2) n
C10 C9 C8 . . 122.0(2) n
C9 C10 C11 . . 118.4(2) n
C9 C10 H10 . . 120.8 ?
C11 C10 H10 . . 120.8 ?
C12 C11 C10 . . 118.8(2) n
C12 C11 H11 . . 120.6 ?
C10 C11 H11 . . 120.6 ?
C11 C12 C13 . . 119.7(2) n
C11 C12 H12 . . 120.1 ?
C13 C12 H12 . . 120.1 ?
N3 C13 C12 . . 122.6(2) n
N3 C13 H13 . . 118.7 ?
C12 C13 H13 . . 118.7 ?
C19 C14 C15 . . 119.5(2) n
C19 C14 C7 . . 119.5(2) n
C15 C14 C7 . . 121.0(2) n
C16 C15 C14 . . 120.4(2) n
C16 C15 H15 . . 119.8 ?
C14 C15 H15 . . 119.8 ?
C17 C16 C15 . . 118.8(2) n
C17 C16 H16 . . 120.6 ?
C15 C16 H16 . . 120.6 ?
C16 C17 C18 . . 122.1(2) n
C16 C17 BR1 . . 119.5(2) n
C18 C17 BR1 . . 118.5(2) n
C17 C18 C19 . . 119.1(3) n
C17 C18 H18 . . 120.5 ?
C19 C18 H18 . . 120.5 ?
C18 C19 C14 . . 120.2(3) n
C18 C19 H19 . . 119.9 ?
C14 C19 H19 . . 119.9 ?
N6 C21 C22 . . 122.6(3) n
N6 C21 H21 . . 118.7 ?
C22 C21 H21 . . 118.7 ?
C23 C22 C21 . . 118.7(3) n
C23 C22 H22 . . 120.7 ?
C21 C22 H22 . . 120.7 ?
C24 C23 C22 . . 119.8(3) n
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C25 . . 117.9(3) n
C23 C24 H24 . . 121.1 ?
C25 C24 H24 . . 121.1 ?
N6 C25 C24 . . 123.6(3) n
N6 C25 N7 . . 112.1(2) n
C24 C25 N7 . . 124.2(3) n
C27 C26 N7 . . 106.1(3) n
C27 C26 H26 . . 127 ?
N7 C26 H26 . . 127 ?
C26 C27 N8 . . 108.0(3) n
C26 C27 H27 . . 126 ?
N8 C27 H27 . . 126 ?
N8 C28 N7 . . 104.3(2) n
N8 C28 RU1 . . 140.5(2) n
N7 C28 RU1 . . 113.9(2) n
N9 C29 C33 . . 125.9(3) n
N9 C29 N8 . . 116.0(3) n
C33 C29 N8 . . 118.1(3) n
N9 C30 C31 . . 123.3(3) n
N9 C30 H30 . . 118.4 ?
C31 C30 H30 . . 118.4 ?
C30 C31 C32 . . 118.1(4) n
C30 C31 H31 . . 120.9 ?
C32 C31 H31 . . 120.9 ?
C31 C32 C33 . . 120.0(4) n
C31 C32 H32 . . 120 ?
C33 C32 H32 . . 120 ?
C29 C33 C32 . . 116.4(3) n
C29 C33 H33 . . 121.8 ?
C32 C33 H33 . . 121.8 ?
C35 C34 H34A . . 109.5 ?
C35 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C35 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
N10 C35 C34 . . 178.3(3) n
F11 P1 F13 . . 90.8(2) n
F11 P1 F12 . . 90.6(3) n
F13 P1 F12 . . 91.1(3) n
F11 P1 F14 . . 88.8(2) n
F13 P1 F14 . . 90.5(3) n
F12 P1 F14 . . 178.3(3) n
F11 P1 F16 . . 179.0(3) n
F13 P1 F16 . . 90.1(2) n
F12 P1 F16 . . 89.8(3) n
F14 P1 F16 . . 90.8(3) n
F11 P1 F15 . . 91.0(6) n
F13 P1 F15 . . 178.2(6) n
F12 P1 F15 . . 89.2(8) n
F14 P1 F15 . . 89.2(8) n
F16 P1 F15 . . 88.1(6) 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 . . 176(2) n
F23 P21 F23 5_575 . 180.00(5) n
F23 P21 F21 5_575 . 89.37(12) n
F23 P21 F21 . . 90.63(12) n
F23 P21 F21 5_575 5_575 90.63(12) n
F23 P21 F21 . 5_575 89.37(12) n
F21 P21 F21 . 5_575 180 n
F23 P21 F22 5_575 5_575 89.96(11) n
F23 P21 F22 . 5_575 90.05(11) n
F21 P21 F22 . 5_575 89.85(10) n
F21 P21 F22 5_575 5_575 90.15(10) n
F23 P21 F22 5_575 . 90.04(11) n
F23 P21 F22 . . 89.95(11) n
F21 P21 F22 . . 90.15(10) n
F21 P21 F22 5_575 . 89.85(10) n
F22 P21 F22 5_575 . 180 n
F34 P31 F33 . . 91.09(11) n
F34 P31 F32 . . 178.36(13) n
F33 P31 F32 . . 89.81(10) n
F34 P31 F36 . . 91.15(13) n
F33 P31 F36 . . 91.21(13) n
F32 P31 F36 . . 90.21(12) n
F34 P31 F35 . . 89.33(11) n
F33 P31 F35 . . 179.27(13) n
F32 P31 F35 . . 89.75(11) n
F36 P31 F35 . . 89.38(12) n
F34 P31 F31 . . 89.87(12) n
F33 P31 F31 . . 89.91(12) n
F32 P31 F31 . . 88.75(11) n
F36 P31 F31 . . 178.48(14) n
F35 P31 F31 . . 89.50(12) n
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
Ru1 N2 . 1.955(2) y
Ru1 C28 . 1.993(3) y
Ru1 N1 . 2.088(2) y
Ru1 N6 . 2.097(2) y
Ru1 N3 . 2.107(2) y
Ru1 N10 . 2.113(2) y
N1 C1 . 1.343(3) n
N1 C5 . 1.369(3) n
N2 C8 . 1.339(3) n
N2 C6 . 1.341(3) n
N3 C13 . 1.341(3) n
N3 C9 . 1.373(3) n
N4 C6 . 1.320(3) n
N4 C7 . 1.350(3) n
N5 C8 . 1.316(3) n
N5 C7 . 1.354(3) n
N6 C25 . 1.347(4) n
N6 C21 . 1.348(4) n
N7 C28 . 1.374(4) n
N7 C26 . 1.395(4) n
N7 C25 . 1.403(4) n
N8 C28 . 1.351(4) n
N8 C27 . 1.397(4) n
N8 C29 . 1.443(4) n
N9 C29 . 1.333(4) n
N9 C30 . 1.344(4) n
N10 C35 . 1.134(3) n
C1 C2 . 1.386(4) n
C1 H1 . 0.95 ?
C2 C3 . 1.383(4) n
C2 H2 . 0.95 ?
C3 C4 . 1.387(4) n
C3 H3 . 0.95 ?
C4 C5 . 1.383(4) n
C4 H4 . 0.95 ?
C5 C6 . 1.469(3) n
C7 C14 . 1.476(3) n
C8 C9 . 1.477(3) n
C9 C10 . 1.378(4) n
C10 C11 . 1.397(4) n
C10 H10 . 0.95 ?
C11 C12 . 1.381(4) n
C11 H11 . 0.95 ?
C12 C13 . 1.385(4) n
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C19 . 1.389(4) n
C14 C15 . 1.393(4) n
C15 C16 . 1.385(4) n
C15 H15 . 0.95 ?
C16 C17 . 1.371(4) n
C16 H16 . 0.95 ?
C17 C18 . 1.377(4) n
C17 Br1 . 1.903(2) n
C18 C19 . 1.383(4) n
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C21 C22 . 1.388(4) n
C21 H21 . 0.95 ?
C22 C23 . 1.381(5) n
C22 H22 . 0.95 ?
C23 C24 . 1.378(5) n
C23 H23 . 0.95 ?
C24 C25 . 1.387(4) n
C24 H24 . 0.95 ?
C26 C27 . 1.334(6) n
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
C29 C33 . 1.361(5) n
C30 C31 . 1.377(5) n
C30 H30 . 0.95 ?
C31 C32 . 1.381(6) n
C31 H31 . 0.95 ?
C32 C33 . 1.395(6) n
C32 H32 . 0.95 ?
C33 H33 . 0.95 ?
C34 C35 . 1.464(4) n
C34 H34a . 0.98 ?
C34 H34b . 0.98 ?
C34 H34c . 0.98 ?
P1 F11 . 1.578(4) n
P1 F13 . 1.589(4) n
P1 F12 . 1.593(6) n
P1 F14 . 1.598(5) n
P1 F16 . 1.605(5) n
P1 F15 . 1.65(2) n
C41 C42 . 1.466(10) n
C41 H41a . 0.98 ?
C41 H41b . 0.98 ?
C41 H41c . 0.98 ?
C42 N43 . 1.07(3) n
P21 F23 5_575 1.5881(19) n
P21 F23 . 1.5881(19) n
P21 F21 . 1.598(2) n
P21 F21 5_575 1.598(2) n
P21 F22 5_575 1.6079(17) n
P21 F22 . 1.6080(17) n
P31 F34 . 1.5878(19) n
P31 F33 . 1.5907(19) n
P31 F32 . 1.5938(18) n
P31 F36 . 1.598(2) n
P31 F35 . 1.6079(19) n
P31 F31 . 1.612(2) 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
N2 RU1 N1 C1 -176.2(2) n
C28 RU1 N1 C1 -79.2(2) n
N6 RU1 N1 C1 -0.3(2) n
N3 RU1 N1 C1 -170.2(2) n
N10 RU1 N1 C1 92.7(2) n
N2 RU1 N1 C5 -0.12(16) n
C28 RU1 N1 C5 96.92(18) n
N6 RU1 N1 C5 175.83(17) n
N3 RU1 N1 C5 5.9(3) n
N10 RU1 N1 C5 -91.25(17) n
C28 RU1 N2 C8 80.8(2) n
N1 RU1 N2 C8 176.0(2) n
N3 RU1 N2 C8 -1.54(18) n
N10 RU1 N2 C8 -92.08(19) n
C28 RU1 N2 C6 -95.55(19) n
N1 RU1 N2 C6 -0.29(18) n
N3 RU1 N2 C6 -177.84(19) n
N10 RU1 N2 C6 91.62(18) n
N2 RU1 N3 C13 172.3(2) n
C28 RU1 N3 C13 72.6(2) n
N1 RU1 N3 C13 166.26(19) n
N6 RU1 N3 C13 -3.6(2) n
N10 RU1 N3 C13 -96.3(2) n
N2 RU1 N3 C9 1.96(16) n
C28 RU1 N3 C9 -97.70(18) n
N1 RU1 N3 C9 -4.1(3) n
N6 RU1 N3 C9 -173.89(16) n
N10 RU1 N3 C9 93.36(17) n
C28 RU1 N6 C25 -9.01(18) n
N1 RU1 N6 C25 -103.85(18) n
N3 RU1 N6 C25 72.04(19) n
N10 RU1 N6 C25 163.49(18) n
C28 RU1 N6 C21 167.1(2) n
N1 RU1 N6 C21 72.3(2) n
N3 RU1 N6 C21 -111.8(2) n
N10 RU1 N6 C21 -20.4(2) n
C5 N1 C1 C2 -0.9(4) n
RU1 N1 C1 C2 175.06(18) n
N1 C1 C2 C3 0.0(4) n
C1 C2 C3 C4 0.8(4) n
C2 C3 C4 C5 -0.7(4) n
C1 N1 C5 C4 1.0(4) n
RU1 N1 C5 C4 -175.58(19) n
C1 N1 C5 C6 177.0(2) n
RU1 N1 C5 C6 0.5(3) n
C3 C4 C5 N1 -0.2(4) n
C3 C4 C5 C6 -175.9(2) n
C7 N4 C6 N2 -2.4(3) n
C7 N4 C6 C5 172.3(2) n
C8 N2 C6 N4 -0.6(3) n
RU1 N2 C6 N4 175.86(17) n
C8 N2 C6 C5 -175.8(2) n
RU1 N2 C6 C5 0.6(3) n
N1 C5 C6 N4 -175.9(2) n
C4 C5 C6 N4 0.2(4) n
N1 C5 C6 N2 -0.7(3) n
C4 C5 C6 N2 175.4(2) n
C6 N4 C7 N5 3.5(3) n
C6 N4 C7 C14 -173.5(2) n
C8 N5 C7 N4 -1.5(3) n
C8 N5 C7 C14 175.6(2) n
C7 N5 C8 N2 -1.8(3) n
C7 N5 C8 C9 -175.6(2) n
C6 N2 C8 N5 2.8(3) n
RU1 N2 C8 N5 -173.55(18) n
C6 N2 C8 C9 177.2(2) n
RU1 N2 C8 C9 0.8(3) n
C13 N3 C9 C10 1.4(3) n
RU1 N3 C9 C10 172.97(19) n
C13 N3 C9 C8 -173.6(2) n
RU1 N3 C9 C8 -2.1(2) n
N5 C8 C9 N3 175.3(2) n
N2 C8 C9 N3 1.0(3) n
N5 C8 C9 C10 0.1(4) n
N2 C8 C9 C10 -174.2(2) n
N3 C9 C10 C11 -1.8(4) n
C8 C9 C10 C11 173.0(2) n
C9 C10 C11 C12 0.5(4) n
C10 C11 C12 C13 1.0(4) n
C9 N3 C13 C12 0.1(3) n
RU1 N3 C13 C12 -169.88(18) n
C11 C12 C13 N3 -1.3(4) n
N4 C7 C14 C19 175.5(3) n
N5 C7 C14 C19 -1.8(4) n
N4 C7 C14 C15 -2.0(3) n
N5 C7 C14 C15 -179.3(2) n
C19 C14 C15 C16 1.0(4) n
C7 C14 C15 C16 178.4(2) n
C14 C15 C16 C17 -1.7(4) n
C15 C16 C17 C18 1.3(4) n
C15 C16 C17 BR1 -179.4(2) n
C16 C17 C18 C19 0.0(5) n
BR1 C17 C18 C19 -179.4(3) n
C17 C18 C19 C14 -0.7(5) n
C15 C14 C19 C18 0.3(5) n
C7 C14 C19 C18 -177.2(3) n
C25 N6 C21 C22 -0.9(4) n
RU1 N6 C21 C22 -176.9(2) n
N6 C21 C22 C23 -2.2(4) n
C21 C22 C23 C24 2.0(5) n
C22 C23 C24 C25 1.2(5) n
C21 N6 C25 C24 4.3(4) n
RU1 N6 C25 C24 -179.1(2) n
C21 N6 C25 N7 -172.6(2) n
RU1 N6 C25 N7 4.0(3) n
C23 C24 C25 N6 -4.5(4) n
C23 C24 C25 N7 172.0(3) n
C28 N7 C25 N6 6.7(3) n
C26 N7 C25 N6 -178.5(3) n
C28 N7 C25 C24 -170.1(3) n
C26 N7 C25 C24 4.6(5) n
C28 N7 C26 C27 -0.3(4) n
C25 N7 C26 C27 -175.4(3) n
N7 C26 C27 N8 0.2(4) n
C28 N8 C27 C26 0.0(4) n
C29 N8 C27 C26 175.3(3) n
C27 N8 C28 N7 -0.2(3) n
C29 N8 C28 N7 -175.4(3) n
C27 N8 C28 RU1 -164.9(3) n
C29 N8 C28 RU1 19.8(5) n
C26 N7 C28 N8 0.3(3) n
C25 N7 C28 N8 176.0(2) n
C26 N7 C28 RU1 169.8(2) n
C25 N7 C28 RU1 -14.6(3) n
N2 RU1 C28 N8 -6.0(3) n
N1 RU1 C28 N8 -85.3(3) n
N6 RU1 C28 N8 175.9(3) n
N3 RU1 C28 N8 71.1(3) n
N10 RU1 C28 N8 137.4(4) n
N2 RU1 C28 N7 -169.9(2) n
N1 RU1 C28 N7 110.9(2) n
N6 RU1 C28 N7 12.09(19) n
N3 RU1 C28 N7 -92.7(2) n
N10 RU1 C28 N7 -26.4(6) n
C30 N9 C29 C33 -1.2(4) n
C30 N9 C29 N8 176.6(2) n
C28 N8 C29 N9 57.1(4) n
C27 N8 C29 N9 -117.6(3) n
C28 N8 C29 C33 -124.9(3) n
C27 N8 C29 C33 60.4(4) n
C29 N9 C30 C31 0.3(4) n
N9 C30 C31 C32 1.2(5) n
C30 C31 C32 C33 -1.8(5) n
N9 C29 C33 C32 0.5(5) n
N8 C29 C33 C32 -177.3(3) n
C31 C32 C33 C29 1.0(5) n
