#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:19:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179476 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/73/4337354.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4337354
loop_
_publ_author_name
'Pal, Amlan K.'
'Nag, Samik'
'Ferreira, Janaina G.'
'Brochery, Victor'
'La Ganga, Giuseppina'
'Santoro, Antonio'
'Serroni, Scolastica'
'Campagna, Sebastiano'
'Hanan, Garry S.'
_publ_section_title
;
 Red-Emitting [Ru(bpy)2(N-N)](2+) Photosensitizers: Emission from a
 Ruthenium(II) to 2,2'-Bipyridine (3)MLCT State in the Presence of Neutral
 Ancillary "Super Donor" Ligands.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1679
_journal_page_last               1689
_journal_paper_doi               10.1021/ic4028332
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C32 H32 N8 Ru, 2(F6 P)'
_chemical_formula_sum            'C32 H32 F12 N8 P2 Ru'
_chemical_formula_weight         919.67
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_beta                 130.121(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.6514(10)
_cell_length_b                   10.1520(3)
_cell_length_c                   26.1512(12)
_cell_measurement_reflns_used    20857
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.31
_cell_measurement_theta_min      3.40
_cell_volume                     7237.7(5)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, )'
_computing_data_collection       'APEX2  (Bruker AXS, 1)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, )'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.865
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48623
_diffrn_reflns_theta_full        87.57
_diffrn_reflns_theta_max         87.57
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    5.252
_exptl_absorpt_correction_T_max  0.8105
_exptl_absorpt_correction_T_min  0.4147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'red - violet'
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.297
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         7142
_refine_ls_number_restraints     955
_refine_ls_restrained_S_all      1.436
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1397P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                5287
_reflns_number_total             7142
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic4028332_si_002.cif
_cod_data_source_block           jana19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (124
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (259
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (212
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7237.7(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4337354
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.88961(2) 0.07417(6) 0.02411(3) 0.0444(2) Uani 1 1 d . . .
N1 N 0.8899(2) 0.2446(7) 0.0655(3) 0.0417(14) Uani 1 1 d . . .
N2 N 0.9100(3) 0.0001(7) 0.1093(3) 0.0550(18) Uani 1 1 d . . .
N3 N 0.9666(2) 0.0740(5) 0.0744(3) 0.0399(13) Uani 1 1 d . . .
N4 N 0.8961(3) -0.1022(7) -0.0080(3) 0.0555(19) Uani 1 1 d . . .
N5 N 0.8717(2) 0.1677(6) -0.0568(3) 0.0429(14) Uani 1 1 d . . .
N6 N 0.7962(3) 0.0421(8) -0.1325(3) 0.060(2) Uani 1 1 d . . .
N8 N 0.8100(3) 0.0668(9) -0.0360(3) 0.071(3) Uani 1 1 d . . .
C1 C 0.8750(3) 0.3643(9) 0.0380(4) 0.0501(19) Uani 1 1 d . . .
H1 H 0.8597 0.3726 -0.0080 0.060 Uiso 1 1 calc R . .
C2 C 0.8802(3) 0.4748(10) 0.0712(5) 0.063(2) Uani 1 1 d . . .
H2 H 0.8689 0.5580 0.0494 0.075 Uiso 1 1 calc R . .
C3 C 0.9021(4) 0.4614(11) 0.1366(5) 0.071(3) Uani 1 1 d . . .
H3 H 0.9078 0.5361 0.1627 0.086 Uiso 1 1 calc R . .
C4 C 0.9158(4) 0.3392(11) 0.1643(5) 0.065(3) Uani 1 1 d . . .
H4 H 0.9309 0.3293 0.2101 0.079 Uiso 1 1 calc R . .
C5 C 0.9086(3) 0.2300(9) 0.1284(4) 0.052(2) Uani 1 1 d . . .
C6 C 0.9186(3) 0.0942(9) 0.1524(4) 0.057(2) Uani 1 1 d . . .
C7 C 0.9328(4) 0.0581(11) 0.2117(5) 0.071(3) Uani 1 1 d . . .
H7 H 0.9379 0.1232 0.2417 0.085 Uiso 1 1 calc R . .
C8 C 0.9399(5) -0.0724(12) 0.2295(6) 0.090(4) Uani 1 1 d . . .
H8 H 0.9497 -0.0976 0.2715 0.108 Uiso 1 1 calc R . .
C9 C 0.9332(5) -0.1633(12) 0.1877(6) 0.101(4) Uani 1 1 d . . .
H9 H 0.9390 -0.2537 0.1999 0.121 Uiso 1 1 calc R . .
C10 C 0.9183(5) -0.1250(11) 0.1289(5) 0.084(4) Uani 1 1 d . . .
H10 H 0.9132 -0.1904 0.0990 0.101 Uiso 1 1 calc R . .
C11 C 1.0020(3) 0.1643(7) 0.1195(3) 0.0392(15) Uani 1 1 d . . .
H11 H 0.9919 0.2362 0.1314 0.047 Uiso 1 1 calc R . .
C12 C 1.0520(3) 0.1585(7) 0.1494(4) 0.0434(16) Uani 1 1 d . . .
H12 H 1.0740 0.2250 0.1799 0.052 Uiso 1 1 calc R . .
C13 C 1.0681(3) 0.0586(8) 0.1344(4) 0.0503(19) Uani 1 1 d . . .
H13 H 1.1016 0.0502 0.1542 0.060 Uiso 1 1 calc R . .
C14 C 1.0317(4) -0.0340(8) 0.0866(4) 0.054(2) Uani 1 1 d . . .
H14 H 1.0413 -0.1051 0.0737 0.064 Uiso 1 1 calc R . .
C15 C 0.9816(3) -0.0245(7) 0.0576(4) 0.0459(18) Uani 1 1 d . . .
C16 C 0.9421(4) -0.1216(8) 0.0104(4) 0.058(2) Uani 1 1 d . . .
C17 C 0.9497(5) -0.2285(8) -0.0135(4) 0.074(3) Uani 1 1 d . . .
H17 H 0.9806 -0.2429 -0.0024 0.088 Uiso 1 1 calc R . .
C18 C 0.9102(7) -0.3174(11) -0.0556(6) 0.105(5) Uani 1 1 d . . .
H18 H 0.9140 -0.3878 -0.0758 0.126 Uiso 1 1 calc R . .
C19 C 0.8668(7) -0.3055(10) -0.0680(5) 0.103(5) Uani 1 1 d . . .
H19 H 0.8424 -0.3719 -0.0920 0.124 Uiso 1 1 calc R . .
C20 C 0.8592(5) -0.1961(10) -0.0454(4) 0.082(3) Uani 1 1 d . . .
H20 H 0.8288 -0.1841 -0.0553 0.098 Uiso 1 1 calc R . .
C21 C 0.9039(3) 0.2624(7) -0.0459(4) 0.0397(15) Uani 1 1 d . . .
H21 H 0.9288 0.2931 -0.0016 0.048 Uiso 1 1 calc R . .
C22 C 0.9014(3) 0.3117(7) -0.0946(4) 0.0441(16) Uani 1 1 d . . .
H22 H 0.9242 0.3750 -0.0867 0.053 Uiso 1 1 calc R . .
C23 C 0.8626(3) 0.2647(8) -0.1592(4) 0.0495(18) Uani 1 1 d . . .
H23 H 0.8608 0.2935 -0.1954 0.059 Uiso 1 1 calc R . .
C24 C 0.8271(3) 0.1783(8) -0.1728(4) 0.0474(18) Uani 1 1 d . . .
H24 H 0.8004 0.1524 -0.2173 0.057 Uiso 1 1 calc R B .
C25 C 0.8315(3) 0.1321(8) -0.1208(3) 0.0441(17) Uani 1 1 d . . .
C26 C 0.7590(4) -0.0201(12) -0.1988(4) 0.075(3) Uani 1 1 d . B .
H26A H 0.7508 -0.1086 -0.1926 0.090 Uiso 1 1 calc R . .
H26B H 0.7729 -0.0312 -0.2214 0.090 Uiso 1 1 calc R . .
C27 C 0.7111(4) 0.0648(14) -0.2443(5) 0.093(4) Uani 1 1 d D . .
H27A H 0.7191 0.1469 -0.2559 0.112 Uiso 1 1 calc R A 1
H27B H 0.6871 0.0158 -0.2865 0.112 Uiso 1 1 calc R A 1
C28A C 0.6856(6) 0.103(3) -0.2172(9) 0.067(6) Uani 0.52 1 d PD B 1
H28A H 0.6762 0.1975 -0.2259 0.080 Uiso 0.52 1 calc PR B 1
H28B H 0.6558 0.0494 -0.2380 0.080 Uiso 0.52 1 calc PR B 1
C29A C 0.7737(7) 0.082(2) -0.1025(10) 0.045(5) Uani 0.52 1 d PD B 1
N7A N 0.7221(6) 0.077(2) -0.1450(9) 0.072(7) Uani 0.52 1 d PD B 1
C30A C 0.6970(8) 0.084(3) -0.1187(11) 0.092(9) Uani 0.52 1 d PD B 1
H30A H 0.6681 0.0255 -0.1438 0.110 Uiso 0.52 1 calc PR B 1
H30B H 0.6862 0.1756 -0.1210 0.110 Uiso 0.52 1 calc PR B 1
C31A C 0.7356(9) 0.039(3) -0.0458(12) 0.086(8) Uani 0.52 1 d P B 1
H31A H 0.7227 0.0516 -0.0222 0.103 Uiso 0.52 1 calc PR B 1
H31B H 0.7421 -0.0563 -0.0450 0.103 Uiso 0.52 1 calc PR B 1
C32A C 0.7835(8) 0.115(3) -0.0095(12) 0.059(7) Uani 0.52 1 d P B 1
H32A H 0.8048 0.0997 0.0393 0.071 Uiso 0.52 1 calc PR B 1
H32B H 0.7767 0.2107 -0.0179 0.071 Uiso 0.52 1 calc PR B 1
C28B C 0.6916(8) 0.025(2) -0.2087(10) 0.059(6) Uani 0.48 1 d PD B 2
H28C H 0.6699 0.0950 -0.2144 0.071 Uiso 0.48 1 calc PR B 2
H28D H 0.6719 -0.0568 -0.2293 0.071 Uiso 0.48 1 calc PR B 2
C29B C 0.7825(8) 0.026(2) -0.0973(12) 0.041(5) Uani 0.48 1 d PD B 2
N7B N 0.7332(7) 0.0016(19) -0.1350(10) 0.053(5) Uani 0.48 1 d PD B 2
C30B C 0.7103(8) -0.025(3) -0.1068(11) 0.070(7) Uani 0.48 1 d PD B 2
H30C H 0.6892 -0.1038 -0.1275 0.084 Uiso 0.48 1 calc PR B 2
H30D H 0.6900 0.0511 -0.1138 0.084 Uiso 0.48 1 calc PR B 2
C31B C 0.7513(10) -0.047(3) -0.0341(13) 0.068(7) Uani 0.48 1 d P B 2
H31C H 0.7648 -0.1361 -0.0275 0.082 Uiso 0.48 1 calc PR B 2
H31D H 0.7384 -0.0418 -0.0101 0.082 Uiso 0.48 1 calc PR B 2
C32B C 0.7930(11) 0.055(2) -0.0037(17) 0.053(7) Uani 0.48 1 d P B 2
H32C H 0.7808 0.1425 -0.0031 0.064 Uiso 0.48 1 calc PR B 2
H32D H 0.8204 0.0304 0.0432 0.064 Uiso 0.48 1 calc PR B 2
P1 P 0.03064(8) 0.56121(18) 0.16257(10) 0.0422(4) Uani 1 1 d D . .
F11 F 0.0340(2) 0.6946(5) 0.1356(3) 0.0754(16) Uani 1 1 d D . .
F12 F -0.0039(3) 0.6296(7) 0.1714(5) 0.116(3) Uani 1 1 d D . .
F14 F 0.0271(3) 0.4294(5) 0.1894(3) 0.086(2) Uani 1 1 d D . .
F13 F -0.0175(2) 0.5128(7) 0.0900(3) 0.0905(19) Uani 1 1 d D . .
F15 F 0.0664(2) 0.4933(5) 0.1548(3) 0.0686(14) Uani 1 1 d D . .
F16 F 0.0803(2) 0.6066(6) 0.2359(3) 0.0775(16) Uani 1 1 d D . .
P2 P 0.7311(5) 0.5227(12) 0.8525(6) 0.069(3) Uani 0.38 1 d PDU C 1
F21 F 0.7727(9) 0.584(3) 0.9222(9) 0.105(10) Uani 0.38 1 d PDU C 1
F22 F 0.7007(11) 0.652(2) 0.8312(15) 0.24(2) Uani 0.38 1 d PDU C 1
F23 F 0.7522(8) 0.596(2) 0.8248(9) 0.112(9) Uani 0.38 1 d PDU C 1
F24 F 0.6864(9) 0.469(2) 0.7805(9) 0.115(11) Uani 0.38 1 d PDU C 1
F25 F 0.7110(11) 0.424(3) 0.8752(14) 0.143(12) Uani 0.38 1 d PDU C 1
F26 F 0.7723(9) 0.412(3) 0.8819(12) 0.156(14) Uani 0.38 1 d PDU C 1
P3 P 0.7227(4) 0.4321(12) 0.8424(7) 0.061(3) Uani 0.35 1 d PDU D 2
F31 F 0.7613(8) 0.322(2) 0.8695(11) 0.109(9) Uani 0.35 1 d PDU D 2
F32 F 0.6905(8) 0.381(3) 0.7690(10) 0.099(9) Uani 0.35 1 d PDU D 2
F33 F 0.7506(9) 0.516(3) 0.8271(10) 0.102(8) Uani 0.35 1 d PDU D 2
F34 F 0.6827(9) 0.546(3) 0.8137(16) 0.156(13) Uani 0.35 1 d PDU D 2
F35 F 0.7522(12) 0.504(3) 0.9115(12) 0.151(14) Uani 0.35 1 d PDU D 2
F36 F 0.7074(16) 0.332(3) 0.8709(19) 0.201(15) Uani 0.35 1 d PDU D 2
P4 P 0.7321(7) 0.473(3) 0.8529(10) 0.086(8) Uani 0.27 1 d PDU E 3
F41 F 0.6928(9) 0.505(4) 0.8605(16) 0.118(11) Uani 0.27 1 d PDU E 3
F42 F 0.7738(10) 0.534(4) 0.9244(11) 0.093(13) Uani 0.27 1 d PDU E 3
F43 F 0.7451(13) 0.348(3) 0.8956(18) 0.160(18) Uani 0.27 1 d PDU E 3
F44 F 0.7755(9) 0.425(4) 0.8567(14) 0.095(10) Uani 0.27 1 d PDU E 3
F45 F 0.6953(15) 0.395(4) 0.7859(16) 0.16(2) Uani 0.27 1 d PDU E 3
F46 F 0.7074(16) 0.599(3) 0.8109(14) 0.157(16) Uani 0.27 1 d PDU E 3
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'
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
N2 Ru N5 173.8(3) y
N2 Ru N1 81.6(3) y
N5 Ru N1 92.7(2) y
N2 Ru N4 94.1(3) y
N5 Ru N4 91.5(2) y
N1 Ru N4 174.0(3) y
N2 Ru N3 85.0(3) y
N5 Ru N3 93.4(2) y
N1 Ru N3 96.2(2) y
N4 Ru N3 79.3(3) y
N2 Ru N8 99.2(3) y
N5 Ru N8 82.8(3) y
N1 Ru N8 88.4(3) y
N4 Ru N8 96.4(3) y
N3 Ru N8 174.2(2) y
C5 N1 C1 118.5(7) y
C5 N1 Ru 113.0(6) y
C1 N1 Ru 128.5(5) y
C10 N2 C6 118.6(7) y
C10 N2 Ru 128.4(6) y
C6 N2 Ru 112.9(6) y
C15 N3 C11 116.0(7) y
C15 N3 Ru 115.1(5) y
C11 N3 Ru 128.8(5) y
C20 N4 C16 120.8(9) y
C20 N4 Ru 125.6(8) y
C16 N4 Ru 113.5(5) y
C21 N5 C25 120.7(6) y
C21 N5 Ru 117.0(5) y
C25 N5 Ru 122.1(5) y
C29B N6 C25 127.8(11) y
C29B N6 C26 108.2(11) y
C25 N6 C26 121.8(6) y
C29B N6 C29A 24.4(12) y
C25 N6 C29A 114.3(10) y
C26 N6 C29A 110.5(9) y
C29B N8 C32B 117.9(19) y
C29B N8 C29A 27.2(11) y
C32B N8 C29A 112.2(18) y
C29B N8 C32A 117.1(15) y
C32B N8 C32A 24.7(17) y
C29A N8 C32A 100.5(15) y
C29B N8 Ru 119.9(12) y
C32B N8 Ru 117.3(15) y
C29A N8 Ru 130.2(11) y
C32A N8 Ru 122.9(9) y
N1 C1 C2 124.4(8) y
N1 C1 H1 117.8 y
C2 C1 H1 117.8 y
C1 C2 C3 117.1(10) y
C1 C2 H2 121.5 y
C3 C2 H2 121.5 y
C4 C3 C2 118.8(9) y
C4 C3 H3 120.6 y
C2 C3 H3 120.6 y
C3 C4 C5 122.1(9) y
C3 C4 H4 118.9 y
C5 C4 H4 118.9 y
N1 C5 C4 118.9(9) y
N1 C5 C6 115.3(7) y
C4 C5 C6 125.8(7) y
C7 C6 N2 119.1(9) y
C7 C6 C5 124.2(8) y
N2 C6 C5 116.5(7) y
C6 C7 C8 120.5(9) y
C6 C7 H7 119.8 y
C8 C7 H7 119.8 y
C9 C8 C7 119.7(9) y
C9 C8 H8 120.1 y
C7 C8 H8 120.1 y
C10 C9 C8 118.5(12) y
C10 C9 H9 120.7 y
C8 C9 H9 120.7 y
C9 C10 N2 123.5(10) y
C9 C10 H10 118.3 y
N2 C10 H10 118.3 y
N3 C11 C12 125.3(7) y
N3 C11 H11 117.3 y
C12 C11 H11 117.3 y
C13 C12 C11 119.7(7) y
C13 C12 H12 120.2 y
C11 C12 H12 120.2 y
C12 C13 C14 115.7(8) y
C12 C13 H13 122.2 y
C14 C13 H13 122.2 y
C15 C14 C13 122.8(7) y
C15 C14 H14 118.6 y
C13 C14 H14 118.6 y
N3 C15 C14 120.5(7) y
N3 C15 C16 113.6(8) y
C14 C15 C16 125.9(8) y
C17 C16 N4 119.5(9) y
C17 C16 C15 122.8(10) y
N4 C16 C15 117.7(7) y
C16 C17 C18 118.0(12) y
C16 C17 H17 121.0 y
C18 C17 H17 121.0 y
C19 C18 C17 122.4(12) y
C19 C18 H18 118.8 y
C17 C18 H18 118.8 y
C20 C19 C18 118.6(11) y
C20 C19 H19 120.7 y
C18 C19 H19 120.7 y
C19 C20 N4 120.2(12) y
C19 C20 H20 119.9 y
N4 C20 H20 119.9 y
C22 C21 N5 122.5(7) y
C22 C21 H21 118.8 y
N5 C21 H21 118.8 y
C21 C22 C23 115.8(7) y
C21 C22 H22 122.1 y
C23 C22 H22 122.1 y
C24 C23 C22 123.3(6) y
C24 C23 H23 118.4 y
C22 C23 H23 118.4 y
C25 C24 C23 118.0(7) y
C25 C24 H24 121.0 y
C23 C24 H24 121.0 y
C24 C25 N5 119.2(7) y
C24 C25 N6 119.7(7) y
N5 C25 N6 121.0(6) y
N6 C26 C27 111.7(9) y
N6 C26 H26A 109.3 y
C27 C26 H26A 109.3 y
N6 C26 H26B 109.3 y
C27 C26 H26B 109.3 y
H26A C26 H26B 107.9 y
C28A C27 C28B 31.1(11) y
C28A C27 C26 118.3(11) y
C28B C27 C26 95.3(12) y
C28A C27 H27A 107.7 y
C28B C27 H27A 138.0 y
C26 C27 H27A 107.7 y
C28A C27 H27B 107.7 y
C28B C27 H27B 98.2 y
C26 C27 H27B 107.7 y
H27A C27 H27B 107.1 y
N7A C28A C27 104.7(14) y
N7A C28A H28A 110.8 y
C27 C28A H28A 110.8 y
N7A C28A H28B 110.8 y
C27 C28A H28B 110.8 y
H28A C28A H28B 108.9 y
N8 C29A N7A 134(2) y
N8 C29A N6 104.5(14) y
N7A C29A N6 116.4(15) y
C29A N7A C30A 121.2(18) y
C29A N7A C28A 129.3(16) y
C30A N7A C28A 107.3(16) y
N7A C30A C31A 104.1(19) y
N7A C30A H30A 110.9 y
C31A C30A H30A 110.9 y
N7A C30A H30B 110.9 y
C31A C30A H30B 110.9 y
H30A C30A H30B 109.0 y
C32A C31A C30A 112(2) y
C32A C31A H31A 109.3 y
C30A C31A H31A 109.3 y
C32A C31A H31B 109.3 y
C30A C31A H31B 109.3 y
H31A C31A H31B 108.0 y
C31A C32A N8 108.5(18) y
C31A C32A H32A 110.0 y
N8 C32A H32A 110.0 y
C31A C32A H32B 110.0 y
N8 C32A H32B 110.0 y
H32A C32A H32B 108.4 y
N7B C28B C27 111.2(16) y
N7B C28B H28C 109.4 y
C27 C28B H28C 109.4 y
N7B C28B H28D 109.4 y
C27 C28B H28D 109.4 y
H28C C28B H28D 108.0 y
N8 C29B N6 120.2(19) y
N8 C29B N7B 123(2) y
N6 C29B N7B 113.9(18) y
C29B N7B C30B 124(2) y
C29B N7B C28B 129.5(19) y
C30B N7B C28B 105.7(18) y
N7B C30B C31B 105.6(18) y
N7B C30B H30C 110.6 y
C31B C30B H30C 110.6 y
N7B C30B H30D 110.6 y
C31B C30B H30D 110.6 y
H30C C30B H30D 108.7 y
C30B C31B C32B 113(2) y
C30B C31B H31C 109.1 y
C32B C31B H31C 109.1 y
C30B C31B H31D 109.1 y
C32B C31B H31D 109.1 y
H31C C31B H31D 107.8 y
N8 C32B C31B 114(2) y
N8 C32B H32C 108.7 y
C31B C32B H32C 108.6 y
N8 C32B H32D 108.6 y
C31B C32B H32D 108.6 y
H32C C32B H32D 107.6 y
F14 P1 F12 90.8(4) y
F14 P1 F11 179.6(4) y
F12 P1 F11 88.8(3) y
F14 P1 F15 89.4(3) y
F12 P1 F15 179.0(4) y
F11 P1 F15 91.0(3) y
F14 P1 F13 86.2(4) y
F12 P1 F13 88.1(4) y
F11 P1 F13 93.8(3) y
F15 P1 F13 92.9(4) y
F14 P1 F16 93.2(3) y
F12 P1 F16 93.6(4) y
F11 P1 F16 86.8(3) y
F15 P1 F16 85.4(3) y
F13 P1 F16 178.2(4) y
F23 P2 F25 168.7(16) y
F23 P2 F22 82.1(14) y
F25 P2 F22 107.1(18) y
F23 P2 F21 88.6(11) y
F25 P2 F21 97.7(15) y
F22 P2 F21 90.1(15) y
F23 P2 F24 91.6(13) y
F25 P2 F24 82.8(15) y
F22 P2 F24 86.0(11) y
F21 P2 F24 176.1(17) y
F23 P2 F26 89.3(16) y
F25 P2 F26 82.6(12) y
F22 P2 F26 167.1(18) y
F21 P2 F26 80.1(14) y
F24 P2 F26 103.9(15) y
P2 F22 F23 48.3(8) y
P2 F23 F22 49.6(9) y
F33 P3 F31 89.3(12) y
F33 P3 F36 165.7(18) y
F31 P3 F36 77.8(16) y
F33 P3 F32 87.3(14) y
F31 P3 F32 93.1(14) y
F36 P3 F32 99.4(17) y
F33 P3 F35 88.7(15) y
F31 P3 F35 93.9(15) y
F36 P3 F35 86.2(12) y
F32 P3 F35 171.9(17) y
F33 P3 F34 90.5(15) y
F31 P3 F34 179.4(16) y
F36 P3 F34 102.5(18) y
F32 P3 F34 86.4(11) y
F35 P3 F34 86.6(16) y
F46 P4 F43 164(2) y
F46 P4 F44 113(2) y
F43 P4 F44 83.0(17) y
F46 P4 F45 86.7(12) y
F43 P4 F45 92(2) y
F44 P4 F45 90(2) y
F46 P4 F41 76.7(17) y
F43 P4 F41 87.6(13) y
F44 P4 F41 169.9(19) y
F45 P4 F41 94(2) y
F46 P4 F42 100.4(19) y
F43 P4 F42 81.7(18) y
F44 P4 F42 84.7(11) y
F45 P4 F42 172(2) y
F41 P4 F42 90.3(16) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru N2 1.992(6) y
Ru N5 2.011(6) y
Ru N1 2.036(6) y
Ru N4 2.052(7) y
Ru N3 2.147(7) y
Ru N8 2.187(7) y
N1 C5 1.327(9) y
N1 C1 1.336(10) y
N2 C10 1.330(13) y
N2 C6 1.353(10) y
N3 C15 1.336(9) y
N3 C11 1.380(9) y
N4 C20 1.391(11) y
N4 C16 1.395(13) y
N5 C21 1.379(9) y
N5 C25 1.377(9) y
N6 C29B 1.30(3) y
N6 C25 1.418(10) y
N6 C26 1.484(9) y
N6 C29A 1.50(2) y
N8 C29B 1.29(2) y
N8 C32B 1.32(3) y
N8 C29A 1.35(2) y
N8 C32A 1.57(2) y
C1 C2 1.356(12) y
C1 H1 0.9500 y
C2 C3 1.356(14) y
C2 H2 0.9500 y
C3 C4 1.359(15) y
C3 H3 0.9500 y
C4 C5 1.366(12) y
C4 H4 0.9500 y
C5 C6 1.460(13) y
C6 C7 1.335(11) y
C7 C8 1.373(14) y
C7 H7 0.9500 y
C8 C9 1.328(15) y
C8 H8 0.9500 y
C9 C10 1.322(12) y
C9 H9 0.9500 y
C10 H10 0.9500 y
C11 C12 1.413(10) y
C11 H11 0.9500 y
C12 C13 1.344(10) y
C12 H12 0.9500 y
C13 C14 1.428(12) y
C13 H13 0.9500 y
C14 C15 1.424(13) y
C14 H14 0.9500 y
C15 C16 1.497(12) y
C16 C17 1.364(12) y
C17 C18 1.419(17) y
C17 H17 0.9500 y
C18 C19 1.36(2) y
C18 H18 0.9500 y
C19 C20 1.364(17) y
C19 H19 0.9500 y
C20 H20 0.9500 y
C21 C22 1.318(9) y
C21 H21 0.9500 y
C22 C23 1.408(11) y
C22 H22 0.9500 y
C23 C24 1.387(11) y
C23 H23 0.9500 y
C24 C25 1.348(9) y
C24 H24 0.9500 y
C26 C27 1.568(17) y
C26 H26A 0.9900 y
C26 H26B 0.9900 y
C27 C28A 1.519(19) y
C27 C28B 1.53(2) y
C27 H27A 0.9900 y
C27 H27B 0.9900 y
C28A N7A 1.47(2) y
C28A H28A 0.9900 y
C28A H28B 0.9900 y
C29A N7A 1.41(3) y
N7A C30A 1.438(18) y
C30A C31A 1.54(4) y
C30A H30A 0.9900 y
C30A H30B 0.9900 y
C31A C32A 1.53(3) y
C31A H31A 0.9900 y
C31A H31B 0.9900 y
C32A H32A 0.9900 y
C32A H32B 0.9900 y
C28B N7B 1.51(3) y
C28B H28C 0.9900 y
C28B H28D 0.9900 y
C29B N7B 1.37(3) y
N7B C30B 1.431(19) y
C30B C31B 1.49(4) y
C30B H30C 0.9900 y
C30B H30D 0.9900 y
C31B C32B 1.55(4) y
C31B H31C 0.9900 y
C31B H31D 0.9900 y
C32B H32C 0.9900 y
C32B H32D 0.9900 y
P1 F14 1.553(5) y
P1 F12 1.556(6) y
P1 F11 1.566(5) y
P1 F15 1.573(5) y
P1 F13 1.609(6) y
P1 F16 1.628(6) y
P2 F23 1.529(15) y
P2 F25 1.556(16) y
P2 F22 1.560(17) y
P2 F21 1.555(16) y
P2 F24 1.586(16) y
P2 F26 1.595(17) y
F22 F23 2.03(3) y
P3 F33 1.543(16) y
P3 F31 1.545(16) y
P3 F36 1.554(17) y
P3 F32 1.560(16) y
P3 F35 1.566(17) y
P3 F34 1.598(16) y
P4 F46 1.545(18) y
P4 F43 1.551(19) y
P4 F44 1.563(17) y
P4 F45 1.566(18) y
P4 F41 1.572(17) y
P4 F42 1.586(18) y
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 Ru N1 C5 8.2(5) y
N5 Ru N1 C5 -169.6(5) y
N4 Ru N1 C5 -36(3) y
N3 Ru N1 C5 -75.9(5) y
N8 Ru N1 C5 107.7(5) y
N2 Ru N1 C1 -173.2(6) y
N5 Ru N1 C1 9.1(6) y
N4 Ru N1 C1 143(2) y
N3 Ru N1 C1 102.8(6) y
N8 Ru N1 C1 -73.6(6) y
N5 Ru N2 C10 -161(2) y
N1 Ru N2 C10 177.5(9) y
N4 Ru N2 C10 -6.6(9) y
N3 Ru N2 C10 -85.5(9) y
N8 Ru N2 C10 90.6(9) y
N5 Ru N2 C6 15(3) y
N1 Ru N2 C6 -6.5(6) y
N4 Ru N2 C6 169.4(6) y
N3 Ru N2 C6 90.5(6) y
N8 Ru N2 C6 -93.4(6) y
N2 Ru N3 C15 102.0(5) y
N5 Ru N3 C15 -84.0(5) y
N1 Ru N3 C15 -177.0(5) y
N4 Ru N3 C15 6.9(5) y
N8 Ru N3 C15 -36(3) y
N2 Ru N3 C11 -80.8(6) y
N5 Ru N3 C11 93.2(6) y
N1 Ru N3 C11 0.2(6) y
N4 Ru N3 C11 -175.9(6) y
N8 Ru N3 C11 142(3) y
N2 Ru N4 C20 89.0(7) y
N5 Ru N4 C20 -93.7(6) y
N1 Ru N4 C20 132(2) y
N3 Ru N4 C20 173.2(7) y
N8 Ru N4 C20 -10.8(7) y
N2 Ru N4 C16 -92.1(5) y
N5 Ru N4 C16 85.3(5) y
N1 Ru N4 C16 -49(2) y
N3 Ru N4 C16 -7.9(5) y
N8 Ru N4 C16 168.1(5) y
N2 Ru N5 C21 39(3) y
N1 Ru N5 C21 60.2(5) y
N4 Ru N5 C21 -115.5(5) y
N3 Ru N5 C21 -36.1(5) y
N8 Ru N5 C21 148.2(5) y
N2 Ru N5 C25 -147(2) y
N1 Ru N5 C25 -125.3(6) y
N4 Ru N5 C25 59.0(6) y
N3 Ru N5 C25 138.3(6) y
N8 Ru N5 C25 -37.3(6) y
N2 Ru N8 C29B -136.6(14) y
N5 Ru N8 C29B 49.3(14) y
N1 Ru N8 C29B 142.2(14) y
N4 Ru N8 C29B -41.3(14) y
N3 Ru N8 C29B 1(4) y
N2 Ru N8 C32B 18.2(13) y
N5 Ru N8 C32B -155.9(13) y
N1 Ru N8 C32B -63.0(13) y
N4 Ru N8 C32B 113.4(13) y
N3 Ru N8 C32B 155(3) y
N2 Ru N8 C29A -167.5(14) y
N5 Ru N8 C29A 18.4(14) y
N1 Ru N8 C29A 111.3(14) y
N4 Ru N8 C29A -72.3(14) y
N3 Ru N8 C29A -30(4) y
N2 Ru N8 C32A 46.1(15) y
N5 Ru N8 C32A -128.0(15) y
N1 Ru N8 C32A -35.1(14) y
N4 Ru N8 C32A 141.3(14) y
N3 Ru N8 C32A -177(3) y
C5 N1 C1 C2 4.0(11) y
Ru N1 C1 C2 -174.5(6) y
N1 C1 C2 C3 0.1(13) y
C1 C2 C3 C4 -2.4(14) y
C2 C3 C4 C5 0.7(15) y
C1 N1 C5 C4 -5.7(11) y
Ru N1 C5 C4 173.1(6) y
C1 N1 C5 C6 173.0(7) y
Ru N1 C5 C6 -8.2(9) y
C3 C4 C5 N1 3.5(14) y
C3 C4 C5 C6 -175.0(9) y
C10 N2 C6 C7 -3.3(14) y
Ru N2 C6 C7 -179.8(8) y
C10 N2 C6 C5 -179.5(9) y
Ru N2 C6 C5 4.1(10) y
N1 C5 C6 C7 -173.0(9) y
C4 C5 C6 C7 5.6(15) y
N1 C5 C6 N2 2.9(11) y
C4 C5 C6 N2 -178.5(9) y
N2 C6 C7 C8 2.1(16) y
C5 C6 C7 C8 177.9(11) y
C6 C7 C8 C9 1(2) y
C7 C8 C9 C10 -2(2) y
C8 C9 C10 N2 1(2) y
C6 N2 C10 C9 2.0(17) y
Ru N2 C10 C9 177.9(10) y
C15 N3 C11 C12 -1.3(10) y
Ru N3 C11 C12 -178.5(5) y
N3 C11 C12 C13 -0.2(11) y
C11 C12 C13 C14 1.6(11) y
C12 C13 C14 C15 -1.6(11) y
C11 N3 C15 C14 1.3(10) y
Ru N3 C15 C14 178.9(5) y
C11 N3 C15 C16 178.1(6) y
Ru N3 C15 C16 -4.3(8) y
C13 C14 C15 N3 0.1(11) y
C13 C14 C15 C16 -176.3(7) y
C20 N4 C16 C17 5.7(11) y
Ru N4 C16 C17 -173.3(6) y
C20 N4 C16 C15 -172.7(7) y
Ru N4 C16 C15 8.4(8) y
N3 C15 C16 C17 179.1(7) y
C14 C15 C16 C17 -4.3(12) y
N3 C15 C16 N4 -2.6(10) y
C14 C15 C16 N4 174.0(7) y
N4 C16 C17 C18 -1.1(12) y
C15 C16 C17 C18 177.1(8) y
C16 C17 C18 C19 -5.6(16) y
C17 C18 C19 C20 7.5(17) y
C18 C19 C20 N4 -2.8(15) y
C16 N4 C20 C19 -3.8(12) y
Ru N4 C20 C19 175.1(7) y
C25 N5 C21 C22 -8.1(11) y
Ru N5 C21 C22 166.5(6) y
N5 C21 C22 C23 1.9(11) y
C21 C22 C23 C24 4.0(11) y
C22 C23 C24 C25 -3.6(12) y
C23 C24 C25 N5 -2.6(12) y
C23 C24 C25 N6 -179.1(8) y
C21 N5 C25 C24 8.3(11) y
Ru N5 C25 C24 -165.9(6) y
C21 N5 C25 N6 -175.3(7) y
Ru N5 C25 N6 10.5(10) y
C29B N6 C25 C24 -151.1(14) y
C26 N6 C25 C24 10.0(13) y
C29A N6 C25 C24 -127.1(11) y
C29B N6 C25 N5 32.5(17) y
C26 N6 C25 N5 -166.4(9) y
C29A N6 C25 N5 56.5(13) y
C29B N6 C26 C27 74.7(13) y
C25 N6 C26 C27 -89.7(11) y
C29A N6 C26 C27 48.9(13) y
N6 C26 C27 C28A -54.4(15) y
N6 C26 C27 C28B -76.4(12) y
C28B C27 C28A N7A 61(2) y
C26 C27 C28A N7A 15(2) y
C29B N8 C29A N7A 102(5) y
C32B N8 C29A N7A -6(3) y
C32A N8 C29A N7A -29(3) y
Ru N8 C29A N7A 179.1(19) y
C29B N8 C29A N6 -51(4) y
C32B N8 C29A N6 -159.1(15) y
C32A N8 C29A N6 178.2(15) y
Ru N8 C29A N6 26(2) y
C29B N6 C29A N8 58(3) y
C25 N6 C29A N8 -70.9(16) y
C26 N6 C29A N8 147.2(12) y
C29B N6 C29A N7A -100(4) y
C25 N6 C29A N7A 130.7(17) y
C26 N6 C29A N7A -11(2) y
N8 C29A N7A C30A 16(4) y
N6 C29A N7A C30A 166(2) y
N8 C29A N7A C28A 176(2) y
N6 C29A N7A C28A -34(4) y
C27 C28A N7A C29A 30(3) y
C27 C28A N7A C30A -168(2) y
C29A N7A C30A C31A -23(3) y
C28A N7A C30A C31A 173(2) y
N7A C30A C31A C32A 52(3) y
C30A C31A C32A N8 -73(3) y
C29B N8 C32A C31A 30(3) y
C32B N8 C32A C31A -68(5) y
C29A N8 C32A C31A 53(2) y
Ru N8 C32A C31A -152.5(16) y
C28A C27 C28B N7B -107(3) y
C26 C27 C28B N7B 33.0(18) y
C32B N8 C29B N6 175.9(18) y
C29A N8 C29B N6 91(5) y
C32A N8 C29B N6 148.0(18) y
Ru N8 C29B N6 -29(2) y
C32B N8 C29B N7B 16(3) y
C29A N8 C29B N7B -68(4) y
C32A N8 C29B N7B -12(3) y
Ru N8 C29B N7B 170.9(16) y
C25 N6 C29B N8 -20(3) y
C26 N6 C29B N8 177.2(15) y
C29A N6 C29B N8 -83(4) y
C25 N6 C29B N7B 141.7(15) y
C26 N6 C29B N7B -21(2) y
C29A N6 C29B N7B 78(3) y
N8 C29B N7B C30B -22(4) y
N6 C29B N7B C30B 177(2) y
N8 C29B N7B C28B 143(2) y
N6 C29B N7B C28B -17(3) y
C27 C28B N7B C29B 8(3) y
C27 C28B N7B C30B 175.6(19) y
C29B N7B C30B C31B -11(3) y
C28B N7B C30B C31B -180(2) y
N7B C30B C31B C32B 44(3) y
C29B N8 C32B C31B 20(3) y
C29A N8 C32B C31B 49(3) y
C32A N8 C32B C31B 115(6) y
Ru N8 C32B C31B -135.3(19) y
C30B C31B C32B N8 -53(3) y
F25 P2 F22 F23 -173.3(16) y
F21 P2 F22 F23 88.6(11) y
F24 P2 F22 F23 -92.1(13) y
F26 P2 F22 F23 49(8) y
F25 P2 F23 F22 145(8) y
F21 P2 F23 F22 -90.3(15) y
F24 P2 F23 F22 85.8(12) y
F26 P2 F23 F22 -170.4(15) y
