#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:19:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179476 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/73/4337355.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_4337355
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         'C31 H31 N9 Ru, 2(F6 P)'
_chemical_formula_sum            'C31 H31 F12 N9 P2 Ru'
_chemical_formula_weight         920.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.787(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4021(8)
_cell_length_b                   10.5565(4)
_cell_length_c                   16.4117(7)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.16
_cell_measurement_theta_min      4.36
_cell_volume                     3516.7(2)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45600
_diffrn_reflns_theta_full        72.54
_diffrn_reflns_theta_max         72.54
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    5.414
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.5329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         6818
_refine_ls_number_restraints     672
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0362
_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)+(0.0735P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                5887
_reflns_number_total             6818
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic4028332_si_002.cif
_cod_data_source_block           jana24
_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 (74
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 (143
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 (151
time).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4337355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ru1 Ru 0.228742(9) 0.231141(16) 0.254333(10) 0.02696(8) Uani 1 1 d . . .
N101 N 0.26872(10) 0.38138(19) 0.19556(12) 0.0302(4) Uani 1 1 d . . .
N102 N 0.19333(11) 0.3826(2) 0.31581(12) 0.0332(4) Uani 1 1 d . . .
N103 N 0.14068(11) 0.22078(18) 0.18239(13) 0.0313(4) Uani 1 1 d . . .
N104 N 0.17961(10) 0.09603(18) 0.31606(12) 0.0305(4) Uani 1 1 d . . .
N105 N 0.27220(10) 0.08542(18) 0.19238(11) 0.0275(4) Uani 1 1 d . . .
N106 N 0.36544(11) -0.0006(2) 0.13583(13) 0.0401(5) Uani 1 1 d . . .
N107 N 0.37919(10) 0.1689(2) 0.22456(12) 0.0348(5) Uani 1 1 d . . .
N108 N 0.43310(12) 0.2384(2) 0.34762(15) 0.0439(6) Uani 1 1 d . . .
N109 N 0.31660(11) 0.23057(18) 0.33147(13) 0.0304(4) Uani 1 1 d . . .
C101 C 0.30189(14) 0.3749(3) 0.12897(15) 0.0383(6) Uani 1 1 d . . .
H101 H 0.3025 0.2969 0.1001 0.046 Uiso 1 1 calc R . .
C102 C 0.33516(15) 0.4775(3) 0.10095(17) 0.0449(7) Uani 1 1 d . . .
H102 H 0.3584 0.4701 0.0539 0.054 Uiso 1 1 calc R . .
C103 C 0.33403(15) 0.5910(3) 0.14243(18) 0.0464(7) Uani 1 1 d . . .
H103 H 0.3583 0.6617 0.1258 0.056 Uiso 1 1 calc R . .
C104 C 0.29729(14) 0.6009(3) 0.20834(17) 0.0425(6) Uani 1 1 d . . .
H104 H 0.2942 0.6795 0.2358 0.051 Uiso 1 1 calc R . .
C105 C 0.26489(12) 0.4948(2) 0.23413(14) 0.0323(5) Uani 1 1 d . . .
C106 C 0.22205(12) 0.4961(2) 0.30114(15) 0.0321(5) Uani 1 1 d . . .
C107 C 0.20842(13) 0.6041(3) 0.34510(16) 0.0393(6) Uani 1 1 d . . .
H107 H 0.2290 0.6824 0.3348 0.047 Uiso 1 1 calc R . .
C108 C 0.16452(14) 0.5962(3) 0.40401(17) 0.0433(6) Uani 1 1 d . . .
H108 H 0.1554 0.6687 0.4352 0.052 Uiso 1 1 calc R . .
C109 C 0.13422(15) 0.4823(3) 0.41697(18) 0.0459(7) Uani 1 1 d . . .
H109 H 0.1034 0.4758 0.4565 0.055 Uiso 1 1 calc R . .
C110 C 0.14930(14) 0.3775(3) 0.37164(16) 0.0399(6) Uani 1 1 d . . .
H110 H 0.1279 0.2994 0.3802 0.048 Uiso 1 1 calc R . .
C111 C 0.12574(14) 0.2837(3) 0.11108(17) 0.0393(6) Uani 1 1 d . . .
H111 H 0.1571 0.3413 0.0932 0.047 Uiso 1 1 calc R . .
C112 C 0.06694(15) 0.2673(3) 0.06365(19) 0.0466(7) Uani 1 1 d . . .
H112 H 0.0580 0.3126 0.0137 0.056 Uiso 1 1 calc R . .
C113 C 0.02077(14) 0.1839(3) 0.08950(19) 0.0482(7) Uani 1 1 d . . .
H113 H -0.0198 0.1699 0.0569 0.058 Uiso 1 1 calc R . .
C114 C 0.03448(13) 0.1213(3) 0.16339(18) 0.0442(6) Uani 1 1 d . . .
H114 H 0.0031 0.0652 0.1827 0.053 Uiso 1 1 calc R . .
C115 C 0.09454(12) 0.1413(2) 0.20884(16) 0.0340(5) Uani 1 1 d . . .
C116 C 0.11566(12) 0.0764(2) 0.28724(15) 0.0339(5) Uani 1 1 d . . .
C117 C 0.07434(14) 0.0024(3) 0.32987(18) 0.0433(6) Uani 1 1 d . . .
H117 H 0.0295 -0.0096 0.3094 0.052 Uiso 1 1 calc R . .
C118 C 0.09972(15) -0.0535(3) 0.40291(18) 0.0469(7) Uani 1 1 d . . .
H118 H 0.0719 -0.1015 0.4343 0.056 Uiso 1 1 calc R . .
C119 C 0.16539(15) -0.0390(3) 0.42949(17) 0.0441(7) Uani 1 1 d . . .
H119 H 0.1837 -0.0793 0.4783 0.053 Uiso 1 1 calc R . .
C120 C 0.20441(14) 0.0350(2) 0.38437(15) 0.0365(6) Uani 1 1 d . . .
H120 H 0.2500 0.0431 0.4021 0.044 Uiso 1 1 calc R . .
C121 C 0.23504(13) -0.0094(2) 0.15529(15) 0.0349(5) Uani 1 1 d . . .
H121 H 0.1898 -0.0149 0.1642 0.042 Uiso 1 1 calc R . .
C122 C 0.26056(15) -0.0974(3) 0.10537(17) 0.0427(6) Uani 1 1 d . . .
H122 H 0.2340 -0.1625 0.0793 0.051 Uiso 1 1 calc R . .
C123 C 0.32633(15) -0.0868(3) 0.09505(16) 0.0423(6) Uani 1 1 d . . .
H123 H 0.3448 -0.1422 0.0578 0.051 Uiso 1 1 calc R . .
C124 C 0.33741(12) 0.0795(2) 0.18448(14) 0.0313(5) Uani 1 1 d . . .
C125 C 0.44458(13) 0.1871(3) 0.19377(17) 0.0440(6) Uani 1 1 d . . .
H12A H 0.4559 0.2783 0.1936 0.053 Uiso 1 1 calc R . .
H12B H 0.4437 0.1548 0.1371 0.053 Uiso 1 1 calc R . .
C126 C 0.49500(15) 0.1157(3) 0.24935(18) 0.0512(7) Uani 1 1 d . . .
H12C H 0.5388 0.1203 0.2285 0.061 Uiso 1 1 calc R . .
H12D H 0.4823 0.0256 0.2531 0.061 Uiso 1 1 calc R . .
C127 C 0.49656(15) 0.1799(4) 0.3332(2) 0.0584(8) Uani 1 1 d . . .
H12E H 0.5085 0.1163 0.3764 0.070 Uiso 1 1 calc R . .
H12F H 0.5312 0.2460 0.3374 0.070 Uiso 1 1 calc R . .
C128 C 0.43667(17) 0.3134(4) 0.4229(2) 0.0626(9) Uani 1 1 d . . .
H12G H 0.4693 0.3822 0.4199 0.075 Uiso 1 1 calc R . .
H12H H 0.4518 0.2588 0.4701 0.075 Uiso 1 1 calc R . .
C129 C 0.37086(17) 0.3697(3) 0.43584(19) 0.0558(8) Uani 1 1 d . . .
H12I H 0.3614 0.4430 0.3989 0.067 Uiso 1 1 calc R . .
H12J H 0.3709 0.3993 0.4931 0.067 Uiso 1 1 calc R . .
C130 C 0.31932(16) 0.2683(3) 0.41771(16) 0.0408(6) Uani 1 1 d . . .
H13A H 0.3302 0.1938 0.4532 0.049 Uiso 1 1 calc R . .
H13B H 0.2758 0.3007 0.4296 0.049 Uiso 1 1 calc R . .
C131 C 0.37448(14) 0.2122(2) 0.30490(16) 0.0357(6) Uani 1 1 d . . .
P1 P 0.08788(4) 0.71267(7) 0.14177(4) 0.04057(17) Uani 1 1 d D . .
F101 F 0.15279(9) 0.6458(2) 0.11477(13) 0.0748(6) Uani 1 1 d D . .
F102 F 0.04334(10) 0.6320(2) 0.07475(11) 0.0711(6) Uani 1 1 d D . .
F103 F 0.02378(11) 0.7772(2) 0.16862(16) 0.0773(7) Uani 1 1 d D . .
F104 F 0.13366(10) 0.79141(18) 0.20788(11) 0.0608(5) Uani 1 1 d D . .
F105 F 0.09542(12) 0.8216(3) 0.07594(14) 0.0932(9) Uani 1 1 d D . .
F106 F 0.08134(9) 0.60279(18) 0.20663(11) 0.0587(5) Uani 1 1 d D . .
P2 P 0.3816(4) 0.8335(6) 0.4016(5) 0.0330(16) Uani 0.42 1 d PDU A 1
F201 F 0.3118(4) 0.8195(11) 0.4400(8) 0.043(3) Uani 0.42 1 d PDU A 1
F202 F 0.3436(7) 0.8607(13) 0.3137(6) 0.082(5) Uani 0.42 1 d PDU A 1
F203 F 0.4503(6) 0.8495(15) 0.3670(9) 0.076(5) Uani 0.42 1 d PDU A 1
F204 F 0.4176(7) 0.8050(14) 0.4906(7) 0.046(2) Uani 0.42 1 d PDU A 1
F205 F 0.3800(9) 0.6852(9) 0.3830(9) 0.065(5) Uani 0.42 1 d PDU A 1
F206 F 0.3815(9) 0.9814(10) 0.4225(11) 0.057(4) Uani 0.42 1 d PDU A 1
P3 P 0.3766(5) 0.8337(9) 0.3933(6) 0.036(2) Uani 0.35 1 d PDU B 2
F301 F 0.3172(6) 0.8218(16) 0.4507(9) 0.068(5) Uani 0.35 1 d PDU B 2
F302 F 0.3233(7) 0.8596(17) 0.3169(8) 0.050(2) Uani 0.35 1 d PDU B 2
F303 F 0.4357(7) 0.849(2) 0.3399(10) 0.069(4) Uani 0.35 1 d PDU B 2
F304 F 0.4252(7) 0.8090(19) 0.4738(8) 0.077(6) Uani 0.35 1 d PDU B 2
F305 F 0.3711(10) 0.6856(9) 0.3760(10) 0.049(3) Uani 0.35 1 d PDU B 2
F306 F 0.3792(7) 0.9825(10) 0.4119(13) 0.043(4) Uani 0.35 1 d PDU B 2
P4 P 0.3979(5) 0.8316(11) 0.4026(7) 0.066(3) Uani 0.23 1 d PDU C 3
F401 F 0.3209(5) 0.8011(14) 0.4010(7) 0.080(4) Uani 0.23 1 d PDU C 3
F402 F 0.3911(8) 0.8433(13) 0.3046(6) 0.078(4) Uani 0.23 1 d PDU C 3
F403 F 0.4739(5) 0.8617(16) 0.4056(8) 0.075(4) Uani 0.23 1 d PDU C 3
F404 F 0.4047(10) 0.824(2) 0.5001(8) 0.068(6) Uani 0.23 1 d PDU C 3
F405 F 0.4125(8) 0.6847(11) 0.3930(11) 0.077(5) Uani 0.23 1 d PDU C 3
F406 F 0.3822(12) 0.9796(11) 0.4078(17) 0.070(9) Uani 0.23 1 d PDU C 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'
F F 0.0727 0.0534 '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'
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
N103 RU1 N102 89.61(8) y
N103 RU1 N101 97.84(8) y
N102 RU1 N101 78.88(9) y
N103 RU1 N104 78.77(8) y
N102 RU1 N104 94.84(8) y
N101 RU1 N104 172.95(8) y
N103 RU1 N109 176.15(8) y
N102 RU1 N109 91.57(8) y
N101 RU1 N109 85.99(8) y
N104 RU1 N109 97.47(8) y
N103 RU1 N105 94.05(8) y
N102 RU1 N105 175.21(8) y
N101 RU1 N105 97.53(8) y
N104 RU1 N105 88.91(8) y
N109 RU1 N105 84.98(8) y
C101 N101 C105 118.7(2) y
C101 N101 RU1 126.52(17) y
C105 N101 RU1 114.49(16) y
C110 N102 C106 118.9(2) y
C110 N102 RU1 126.33(18) y
C106 N102 RU1 114.63(17) y
C111 N103 C115 118.3(2) y
C111 N103 RU1 125.41(18) y
C115 N103 RU1 116.25(17) y
C120 N104 C116 119.0(2) y
C120 N104 RU1 125.32(17) y
C116 N104 RU1 115.53(16) y
C124 N105 C121 115.6(2) y
C124 N105 RU1 123.44(16) y
C121 N105 RU1 120.93(16) y
C124 N106 C123 117.4(2) y
C124 N107 C131 124.5(2) y
C124 N107 C125 117.1(2) y
C131 N107 C125 115.1(2) y
C131 N108 C128 121.0(3) y
C131 N108 C127 125.2(2) y
C128 N108 C127 113.1(2) y
C131 N109 C130 114.4(2) y
C131 N109 RU1 123.01(18) y
C130 N109 RU1 122.10(18) y
N101 C101 C102 122.3(3) y
N101 C101 H101 118.8 ?
C102 C101 H101 118.8 ?
C103 C102 C101 118.9(3) y
C103 C102 H102 120.5 ?
C101 C102 H102 120.5 ?
C102 C103 C104 119.3(3) y
C102 C103 H103 120.3 ?
C104 C103 H103 120.3 ?
C103 C104 C105 119.4(3) y
C103 C104 H104 120.3 ?
C105 C104 H104 120.3 ?
N101 C105 C104 121.1(2) y
N101 C105 C106 115.0(2) y
C104 C105 C106 123.9(2) y
N102 C106 C107 121.0(2) y
N102 C106 C105 114.9(2) y
C107 C106 C105 124.0(2) y
C108 C107 C106 119.3(3) y
C108 C107 H107 120.3 ?
C106 C107 H107 120.3 ?
C109 C108 C107 119.5(3) y
C109 C108 H108 120.3 ?
C107 C108 H108 120.3 ?
C108 C109 C110 119.1(3) y
C108 C109 H109 120.4 ?
C110 C109 H109 120.4 ?
N102 C110 C109 122.2(3) y
N102 C110 H110 118.9 ?
C109 C110 H110 118.9 ?
N103 C111 C112 122.4(3) y
N103 C111 H111 118.8 ?
C112 C111 H111 118.8 ?
C111 C112 C113 119.2(3) y
C111 C112 H112 120.4 ?
C113 C112 H112 120.4 ?
C114 C113 C112 119.2(3) y
C114 C113 H113 120.4 ?
C112 C113 H113 120.4 ?
C113 C114 C115 119.2(3) y
C113 C114 H114 120.4 ?
C115 C114 H114 120.4 ?
N103 C115 C114 121.6(2) y
N103 C115 C116 114.3(2) y
C114 C115 C116 124.1(2) y
N104 C116 C117 121.4(2) y
N104 C116 C115 114.6(2) y
C117 C116 C115 124.0(2) y
C116 C117 C118 118.8(3) y
C116 C117 H117 120.6 ?
C118 C117 H117 120.6 ?
C119 C118 C117 119.5(2) y
C119 C118 H118 120.2 ?
C117 C118 H118 120.2 ?
C118 C119 C120 119.2(3) y
C118 C119 H119 120.4 ?
C120 C119 H119 120.4 ?
N104 C120 C119 121.9(3) y
N104 C120 H120 119.1 ?
C119 C120 H120 119.1 ?
N105 C121 C122 122.4(2) y
N105 C121 H121 118.8 ?
C122 C121 H121 118.8 ?
C123 C122 C121 116.8(3) y
C123 C122 H122 121.6 ?
C121 C122 H122 121.6 ?
N106 C123 C122 122.2(2) y
N106 C123 H123 118.9 ?
C122 C123 H123 118.9 ?
N106 C124 N105 125.0(2) y
N106 C124 N107 115.8(2) y
N105 C124 N107 119.0(2) y
N107 C125 C126 108.1(2) y
N107 C125 H12A 110.1 ?
C126 C125 H12A 110.1 ?
N107 C125 H12B 110.1 ?
C126 C125 H12B 110.1 ?
H12A C125 H12B 108.4 ?
C125 C126 C127 105.9(3) y
C125 C126 H12C 110.6 ?
C127 C126 H12C 110.6 ?
C125 C126 H12D 110.6 ?
C127 C126 H12D 110.6 ?
H12C C126 H12D 108.7 ?
N108 C127 C126 113.0(3) y
N108 C127 H12E 109.0 ?
C126 C127 H12E 109.0 ?
N108 C127 H12F 109.0 ?
C126 C127 H12F 109.0 ?
H12E C127 H12F 107.8 ?
N108 C128 C129 111.4(2) y
N108 C128 H12G 109.4 ?
C129 C128 H12G 109.4 ?
N108 C128 H12H 109.4 ?
C129 C128 H12H 109.4 ?
H12G C128 H12H 108.0 ?
C128 C129 C130 107.8(3) y
C128 C129 H12I 110.1 ?
C130 C129 H12I 110.1 ?
C128 C129 H12J 110.1 ?
C130 C129 H12J 110.1 ?
H12I C129 H12J 108.5 ?
N109 C130 C129 109.9(2) y
N109 C130 H13A 109.7 ?
C129 C130 H13A 109.7 ?
N109 C130 H13B 109.7 ?
C129 C130 H13B 109.7 ?
H13A C130 H13B 108.2 ?
N109 C131 N108 125.1(2) y
N109 C131 N107 120.5(2) y
N108 C131 N107 114.3(2) y
F103 P1 F106 90.01(12) y
F103 P1 F104 91.72(13) y
F106 P1 F104 90.45(10) y
F103 P1 F105 90.98(14) y
F106 P1 F105 178.98(15) y
F104 P1 F105 89.74(12) y
F103 P1 F102 89.58(13) y
F106 P1 F102 89.52(11) y
F104 P1 F102 178.70(13) y
F105 P1 F102 90.28(13) y
F103 P1 F101 179.46(14) y
F106 P1 F101 89.50(12) y
F104 P1 F101 88.51(11) y
F105 P1 F101 89.50(15) y
F102 P1 F101 90.19(12) y
F203 P2 F202 91.3(7) y
F203 P2 F205 92.2(8) y
F202 P2 F205 90.3(7) y
F203 P2 F204 90.4(8) y
F202 P2 F204 178.2(9) y
F205 P2 F204 89.4(7) y
F203 P2 F206 89.6(8) y
F202 P2 F206 90.4(8) y
F205 P2 F206 178.1(9) y
F204 P2 F206 89.9(8) y
F203 P2 F201 178.1(8) y
F202 P2 F201 90.1(7) y
F205 P2 F201 89.1(7) y
F204 P2 F201 88.2(7) y
F206 P2 F201 89.1(7) y
F303 P3 F305 92.5(9) y
F303 P3 F304 91.8(9) y
F305 P3 F304 90.8(9) y
F303 P3 F302 92.6(8) y
F305 P3 F302 89.9(8) y
F304 P3 F302 175.5(9) y
F303 P3 F306 89.7(9) y
F305 P3 F306 177.7(10) y
F304 P3 F306 89.8(9) y
F302 P3 F306 89.4(8) y
F303 P3 F301 177.8(11) y
F305 P3 F301 89.1(8) y
F304 P3 F301 86.8(8) y
F302 P3 F301 88.8(8) y
F306 P3 F301 88.7(8) y
F403 P4 F405 90.4(9) y
F403 P4 F404 89.6(10) y
F405 P4 F404 93.0(10) y
F403 P4 F406 90.1(10) y
F405 P4 F406 177.3(13) y
F404 P4 F406 89.6(11) y
F403 P4 F401 179.2(10) y
F405 P4 F401 89.8(9) y
F404 P4 F401 89.6(9) y
F406 P4 F401 89.8(10) y
F403 P4 F402 90.0(8) y
F405 P4 F402 88.5(9) y
F404 P4 F402 178.4(11) y
F406 P4 F402 88.9(11) y
F401 P4 F402 90.8(9) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N103 2.051(2) y
Ru1 N102 2.060(2) y
Ru1 N101 2.0663(19) y
Ru1 N104 2.0665(19) y
Ru1 N109 2.087(2) y
Ru1 N105 2.0900(19) y
N101 C101 1.344(3) y
N101 C105 1.360(3) y
N102 C110 1.347(3) y
N102 C106 1.365(3) y
N103 C111 1.353(3) y
N103 C115 1.364(3) y
N104 C120 1.346(3) y
N104 C116 1.358(3) y
N105 C124 1.351(3) y
N105 C121 1.362(3) y
N106 C124 1.331(3) y
N106 C123 1.343(4) y
N107 C124 1.392(3) y
N107 C131 1.408(3) y
N107 C125 1.486(3) y
N108 C131 1.352(4) y
N108 C128 1.463(4) y
N108 C127 1.475(4) y
N109 C131 1.314(4) y
N109 C130 1.466(3) y
C101 C102 1.382(4) y
C101 H101 0.9500 ?
C102 C103 1.379(4) y
C102 H102 0.9500 ?
C103 C104 1.381(4) y
C103 H103 0.9500 ?
C104 C105 1.388(4) y
C104 H104 0.9500 ?
C105 C106 1.472(3) y
C106 C107 1.392(4) y
C107 C108 1.385(4) y
C107 H107 0.9500 ?
C108 C109 1.378(4) y
C108 H108 0.9500 ?
C109 C110 1.385(4) y
C109 H109 0.9500 ?
C110 H110 0.9500 ?
C111 C112 1.373(4) y
C111 H111 0.9500 ?
C112 C113 1.387(4) y
C112 H112 0.9500 ?
C113 C114 1.385(4) y
C113 H113 0.9500 ?
C114 C115 1.385(4) y
C114 H114 0.9500 ?
C115 C116 1.483(3) y
C116 C117 1.389(3) y
C117 C118 1.389(4) y
C117 H117 0.9500 ?
C118 C119 1.375(4) y
C118 H118 0.9500 ?
C119 C120 1.382(3) y
C119 H119 0.9500 ?
C120 H120 0.9500 ?
C121 C122 1.376(4) y
C121 H121 0.9500 ?
C122 C123 1.374(4) y
C122 H122 0.9500 ?
C123 H123 0.9500 ?
C125 C126 1.506(4) y
C125 H12a 0.9900 ?
C125 H12b 0.9900 ?
C126 C127 1.531(4) y
C126 H12c 0.9900 ?
C126 H12d 0.9900 ?
C127 H12e 0.9900 ?
C127 H12f 0.9900 ?
C128 C129 1.503(5) y
C128 H12g 0.9900 ?
C128 H12h 0.9900 ?
C129 C130 1.509(4) y
C129 H12i 0.9900 ?
C129 H12j 0.9900 ?
C130 H13a 0.9900 ?
C130 H13b 0.9900 ?
P1 F103 1.576(2) y
P1 F106 1.5889(18) y
P1 F104 1.5925(18) y
P1 F105 1.596(2) y
P1 F102 1.5999(19) y
P1 F101 1.602(2) y
P2 F203 1.573(9) y
P2 F202 1.594(8) y
P2 F205 1.594(8) y
P2 F204 1.595(9) y
P2 F206 1.599(9) y
P2 F201 1.621(8) y
P3 F303 1.570(10) y
P3 F305 1.591(9) y
P3 F304 1.592(10) y
P3 F302 1.597(10) y
P3 F306 1.600(10) y
P3 F301 1.613(10) y
P4 F403 1.579(11) y
P4 F405 1.591(11) y
P4 F404 1.594(12) y
P4 F406 1.599(11) y
P4 F401 1.601(11) y
P4 F402 1.605(11) 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
N103 RU1 N101 C101 -85.1(2) y
N102 RU1 N101 C101 -173.1(2) y
N104 RU1 N101 C101 -145.9(6) y
N109 RU1 N101 C101 94.5(2) y
N105 RU1 N101 C101 10.1(2) y
N103 RU1 N101 C105 100.88(17) y
N102 RU1 N101 C105 12.83(17) y
N104 RU1 N101 C105 40.1(7) y
N109 RU1 N101 C105 -79.56(17) y
N105 RU1 N101 C105 -163.94(17) y
N103 RU1 N102 C110 74.7(2) y
N101 RU1 N102 C110 172.8(2) y
N104 RU1 N102 C110 -4.0(2) y
N109 RU1 N102 C110 -101.6(2) y
N105 RU1 N102 C110 -145.3(8) y
N103 RU1 N102 C106 -110.26(18) y
N101 RU1 N102 C106 -12.19(16) y
N104 RU1 N102 C106 171.04(17) y
N109 RU1 N102 C106 73.41(17) y
N105 RU1 N102 C106 29.7(9) y
N102 RU1 N103 C111 89.1(2) y
N101 RU1 N103 C111 10.4(2) y
N104 RU1 N103 C111 -175.9(2) y
N109 RU1 N103 C111 -163.1(11) y
N105 RU1 N103 C111 -87.8(2) y
N102 RU1 N103 C115 -92.37(18) y
N101 RU1 N103 C115 -171.09(17) y
N104 RU1 N103 C115 2.64(17) y
N109 RU1 N103 C115 15.5(12) y
N105 RU1 N103 C115 90.72(18) y
N103 RU1 N104 C120 178.8(2) y
N102 RU1 N104 C120 -92.5(2) y
N101 RU1 N104 C120 -119.3(6) y
N109 RU1 N104 C120 -0.3(2) y
N105 RU1 N104 C120 84.5(2) y
N103 RU1 N104 C116 -6.27(17) y
N102 RU1 N104 C116 82.38(18) y
N101 RU1 N104 C116 55.6(7) y
N109 RU1 N104 C116 174.60(17) y
N105 RU1 N104 C116 -100.62(17) y
N103 RU1 N105 C124 149.50(18) y
N102 RU1 N105 C124 9.7(10) y
N101 RU1 N105 C124 51.04(19) y
N104 RU1 N105 C124 -131.83(19) y
N109 RU1 N105 C124 -34.24(18) y
N103 RU1 N105 C121 -28.91(19) y
N102 RU1 N105 C121 -168.7(8) y
N101 RU1 N105 C121 -127.38(18) y
N104 RU1 N105 C121 49.75(18) y
N109 RU1 N105 C121 147.35(18) y
N103 RU1 N109 C131 113.2(11) y
N102 RU1 N109 C131 -139.1(2) y
N101 RU1 N109 C131 -60.3(2) y
N104 RU1 N109 C131 125.8(2) y
N105 RU1 N109 C131 37.61(19) y
N103 RU1 N109 C130 -75.6(12) y
N102 RU1 N109 C130 32.14(19) y
N101 RU1 N109 C130 110.88(19) y
N104 RU1 N109 C130 -62.95(19) y
N105 RU1 N109 C130 -151.18(19) y
C105 N101 C101 C102 3.6(4) y
RU1 N101 C101 C102 -170.3(2) y
N101 C101 C102 C103 -0.4(4) y
C101 C102 C103 C104 -3.0(5) y
C102 C103 C104 C105 3.2(4) y
C101 N101 C105 C104 -3.3(4) y
RU1 N101 C105 C104 171.2(2) y
C101 N101 C105 C106 174.0(2) y
RU1 N101 C105 C106 -11.5(3) y
C103 C104 C105 N101 0.0(4) y
C103 C104 C105 C106 -177.1(2) y
C110 N102 C106 C107 2.6(4) y
RU1 N102 C106 C107 -172.85(19) y
C110 N102 C106 C105 -174.8(2) y
RU1 N102 C106 C105 9.8(3) y
N101 C105 C106 N102 1.1(3) y
C104 C105 C106 N102 178.4(2) y
N101 C105 C106 C107 -176.1(2) y
C104 C105 C106 C107 1.1(4) y
N102 C106 C107 C108 -0.6(4) y
C105 C106 C107 C108 176.5(2) y
C106 C107 C108 C109 -1.2(4) y
C107 C108 C109 C110 1.1(4) y
C106 N102 C110 C109 -2.7(4) y
RU1 N102 C110 C109 172.2(2) y
C108 C109 C110 N102 0.8(4) y
C115 N103 C111 C112 -2.0(4) y
RU1 N103 C111 C112 176.5(2) y
N103 C111 C112 C113 0.3(5) y
C111 C112 C113 C114 1.4(5) y
C112 C113 C114 C115 -1.4(5) y
C111 N103 C115 C114 2.1(4) y
RU1 N103 C115 C114 -176.6(2) y
C111 N103 C115 C116 179.7(2) y
RU1 N103 C115 C116 1.0(3) y
C113 C114 C115 N103 -0.4(4) y
C113 C114 C115 C116 -177.8(3) y
C120 N104 C116 C117 4.8(4) y
RU1 N104 C116 C117 -170.5(2) y
C120 N104 C116 C115 -176.1(2) y
RU1 N104 C116 C115 8.6(3) y
N103 C115 C116 N104 -6.4(3) y
C114 C115 C116 N104 171.2(2) y
N103 C115 C116 C117 172.7(2) y
C114 C115 C116 C117 -9.7(4) y
N104 C116 C117 C118 -0.9(4) y
C115 C116 C117 C118 -179.9(2) y
C116 C117 C118 C119 -2.7(4) y
C117 C118 C119 C120 2.3(4) y
C116 N104 C120 C119 -5.2(4) y
RU1 N104 C120 C119 169.5(2) y
C118 C119 C120 N104 1.7(4) y
C124 N105 C121 C122 -7.1(3) y
RU1 N105 C121 C122 171.48(19) y
N105 C121 C122 C123 0.8(4) y
C124 N106 C123 C122 -3.1(4) y
C121 C122 C123 N106 4.6(4) y
C123 N106 C124 N105 -4.0(4) y
C123 N106 C124 N107 -178.8(2) y
C121 N105 C124 N106 8.9(3) y
RU1 N105 C124 N106 -169.61(18) y
C121 N105 C124 N107 -176.4(2) y
RU1 N105 C124 N107 5.1(3) y
C131 N107 C124 N106 -143.4(2) y
C125 N107 C124 N106 15.1(3) y
C131 N107 C124 N105 41.4(3) y
C125 N107 C124 N105 -160.1(2) y
C124 N107 C125 C126 -100.4(3) y
C131 N107 C125 C126 60.0(3) y
N107 C125 C126 C127 -64.4(3) y
C131 N108 C127 C126 17.3(5) y
C128 N108 C127 C126 -172.7(3) y
C125 C126 C127 N108 28.8(4) y
C131 N108 C128 C129 -8.8(5) y
C127 N108 C128 C129 -179.2(3) y
N108 C128 C129 C130 44.1(4) y
C131 N109 C130 C129 45.3(3) y
RU1 N109 C130 C129 -126.6(2) y
C128 C129 C130 N109 -63.4(3) y
C130 N109 C131 N108 -7.4(4) y
RU1 N109 C131 N108 164.4(2) y
C130 N109 C131 N107 176.5(2) y
RU1 N109 C131 N107 -11.7(3) y
C128 N108 C131 N109 -12.0(4) y
C127 N108 C131 N109 157.3(3) y
C128 N108 C131 N107 164.4(3) y
C127 N108 C131 N107 -26.4(4) y
C124 N107 C131 N109 -38.1(4) y
C125 N107 C131 N109 163.0(2) y
C124 N107 C131 N108 145.3(2) y
C125 N107 C131 N108 -13.5(3) y
