#------------------------------------------------------------------------------
#$Date: 2023-12-12 11:56:26 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/47/4324743.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_4324743
loop_
_publ_author_name
'Laia Francàs'
'Xavier Sala'
'Eduardo Escudero-Adán'
'Jordi Benet-Buchholz'
'Lluís Escriche'
'Antoni Llobet'
_publ_section_title
;
 Synthesis, Structure, and Reactivity of New Tetranuclear Ru-Hbpp-Based
 Water-Oxidation Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2771
_journal_page_last               2781
_journal_paper_doi               10.1021/ic101802y
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C55.25 H50.5 F12 N10 O5 P2 Ru2'
_chemical_formula_weight         1426.64
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_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            4
_cell_length_a                   25.3428(10)
_cell_length_b                   17.2004(7)
_cell_length_c                   14.7026(6)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.37
_cell_volume                     6409.0(4)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63047
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.43
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.577
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         14632
_refine_ls_number_restraints     1093
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1260P)²+23.9939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2392
_refine_ls_wR_factor_ref         0.2487
_reflns_number_gt                12732
_reflns_number_total             14632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101802y_si_001.cif
_cod_data_source_block           lffrumxyl03
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_diffrn_measurement_specimen_suppport' was replaced with
'_diffrn_measurement_specimen_support' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C55.25 H50.50 F12 N10 O5 P2 Ru2'
_cod_database_code               4324743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'
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
N1 N 0.79837(6) 0.59163(7) 0.52346(11) 0.0491(2) Uani 1 1 d U A .
N2 N 0.79554(6) 0.58413(8) 0.69607(9) 0.0470(3) Uani 1 1 d U A .
N3 N 0.72435(6) 0.68675(10) 0.74125(10) 0.0508(3) Uani 1 1 d U A .
C1 C 0.79691(9) 0.59384(10) 0.43465(12) 0.0532(3) Uani 1 1 d U . .
H1 H 0.7713 0.6267 0.4072 0.064 Uiso 1 1 calc R . .
C2 C 0.82934(10) 0.55261(12) 0.37820(15) 0.0675(3) Uani 1 1 d U . .
H2 H 0.8265 0.5577 0.3140 0.081 Uiso 1 1 calc R . .
C3 C 0.86593(11) 0.50396(13) 0.41589(17) 0.0745(3) Uani 1 1 d U . .
H3 H 0.8887 0.4739 0.3785 0.089 Uiso 1 1 calc R . .
C4 C 0.86911(10) 0.49953(12) 0.50742(15) 0.0696(3) Uani 1 1 d U . .
H4 H 0.8944 0.4660 0.5345 0.083 Uiso 1 1 calc R . .
C5 C 0.83501(9) 0.54453(10) 0.56415(13) 0.0564(3) Uani 1 1 d U . .
C6 C 0.83328(9) 0.54110(10) 0.66345(13) 0.0555(3) Uani 1 1 d U . .
C7 C 0.87090(9) 0.50442(12) 0.71800(14) 0.0615(3) Uani 1 1 d U . .
H7 H 0.8991 0.4757 0.6917 0.074 Uiso 1 1 calc R . .
C8 C 0.86615(9) 0.51093(12) 0.80879(14) 0.0646(3) Uani 1 1 d U . .
H8 H 0.8911 0.4862 0.8474 0.078 Uiso 1 1 calc R . .
C9 C 0.82538(9) 0.55324(12) 0.84631(13) 0.0599(3) Uani 1 1 d U . .
H9 H 0.8219 0.5561 0.9106 0.072 Uiso 1 1 calc R . .
C10 C 0.78858(8) 0.59244(11) 0.79012(12) 0.0524(2) Uani 1 1 d U . .
C11 C 0.74674(8) 0.64437(13) 0.81369(13) 0.0558(3) Uani 1 1 d U . .
C12 C 0.72896(10) 0.65940(15) 0.90431(14) 0.0654(3) Uani 1 1 d U . .
H12 H 0.7452 0.6347 0.9549 0.079 Uiso 1 1 calc R . .
C13 C 0.68854(10) 0.70947(15) 0.91620(15) 0.0707(3) Uani 1 1 d U . .
H13 H 0.6738 0.7153 0.9752 0.085 Uiso 1 1 calc R . .
C14 C 0.66816(9) 0.75178(15) 0.84643(15) 0.0692(3) Uani 1 1 d U . .
H14 H 0.6425 0.7910 0.8571 0.083 Uiso 1 1 calc R . .
C15 C 0.68604(8) 0.73592(13) 0.75914(14) 0.0602(3) Uani 1 1 d U . .
H15 H 0.6697 0.7620 0.7097 0.072 Uiso 1 1 calc R . .
C16 C 0.68021(8) 0.51921(10) 0.62907(11) 0.0523(3) Uani 1 1 d U . .
H16 H 0.7073 0.4962 0.6647 0.063 Uiso 1 1 calc R . .
C17 C 0.63448(7) 0.47742(11) 0.61616(14) 0.0575(3) Uani 1 1 d U . .
H17 H 0.6289 0.4290 0.6458 0.069 Uiso 1 1 calc R . .
C18 C 0.59683(8) 0.50882(12) 0.55815(13) 0.0581(3) Uani 1 1 d U . .
H18 H 0.5651 0.4811 0.5462 0.070 Uiso 1 1 calc R . .
C19 C 0.60555(7) 0.58151(11) 0.51709(13) 0.0509(3) Uani 1 1 d U . .
H19 H 0.5798 0.6039 0.4781 0.061 Uiso 1 1 calc R . .
C20 C 0.65273(7) 0.61969(9) 0.53501(10) 0.0440(2) Uani 1 1 d U . .
C21 C 0.66662(6) 0.69583(10) 0.49762(10) 0.0428(2) Uani 1 1 d U . .
C22 C 0.64661(7) 0.74731(10) 0.43233(11) 0.0454(2) Uani 1 1 d U . .
C23 C 0.67951(7) 0.80866(11) 0.43534(12) 0.0481(2) Uani 1 1 d U . .
C24 C 0.68364(8) 0.88436(11) 0.39037(13) 0.0567(3) Uani 1 1 d U . .
C25 C 0.64716(8) 0.91213(12) 0.32653(14) 0.0658(3) Uani 1 1 d U . .
H25 H 0.6171 0.8817 0.3115 0.079 Uiso 1 1 calc R . .
C26 C 0.65464(10) 0.98374(13) 0.28512(16) 0.0735(3) Uani 1 1 d U . .
H26 H 0.6313 1.0026 0.2397 0.088 Uiso 1 1 calc R . .
C27 C 0.69922(9) 1.02733(13) 0.31446(16) 0.0738(3) Uani 1 1 d U . .
H27 H 0.7046 1.0786 0.2923 0.089 Uiso 1 1 calc R . .
C28 C 0.73354(9) 0.99614(13) 0.37321(17) 0.0706(3) Uani 1 1 d U . .
H28 H 0.7647 1.0245 0.3868 0.085 Uiso 1 1 calc R . .
C29 C 0.59918(7) 0.73358(12) 0.37291(12) 0.0505(3) Uani 1 1 d U . .
H29A H 0.6057 0.7580 0.3130 0.061 Uiso 1 1 calc R . .
H29B H 0.5954 0.6769 0.3629 0.061 Uiso 1 1 calc R . .
C30 C 0.54794(7) 0.76430(12) 0.40984(12) 0.0509(3) Uani 1 1 d U . .
C31 C 0.54705(8) 0.82377(13) 0.47668(13) 0.0600(3) Uani 1 1 d U . .
H31 H 0.5792 0.8425 0.5018 0.072 Uiso 1 1 calc R . .
C32 C 0.5000 0.85416(19) 0.5049(2) 0.0641(4) Uani 1 2 d SU . .
H32A H 0.5000 0.8974 0.5451 0.077 Uiso 1 2 calc SR . .
C33 C 0.5000 0.73813(16) 0.37734(16) 0.0477(4) Uani 1 2 d SU . .
H33A H 0.5000 0.7003 0.3303 0.057 Uiso 1 2 calc SR . .
N4 N 0.68907(6) 0.58991(8) 0.59481(8) 0.0448(3) Uani 1 1 d U A .
N5 N 0.71209(5) 0.72717(7) 0.53632(9) 0.0398(2) Uani 1 1 d U A .
N6 N 0.71881(5) 0.79797(8) 0.50443(9) 0.0439(3) Uani 1 1 d U A .
N7 N 0.72660(7) 0.92768(9) 0.41384(12) 0.0602(3) Uani 1 1 d U A .
N8 N 0.72160(7) 0.95593(9) 0.60369(13) 0.0625(3) Uani 1 1 d U A .
N9 N 0.81388(7) 0.97991(8) 0.53353(15) 0.0656(3) Uani 1 1 d U A .
N10 N 0.83278(6) 0.85350(9) 0.44725(13) 0.0594(3) Uani 1 1 d U A .
C34 C 0.67509(9) 0.93986(12) 0.64067(16) 0.0686(3) Uani 1 1 d U . .
H34 H 0.6605 0.8897 0.6309 0.082 Uiso 1 1 calc R . .
C35 C 0.64622(10) 0.99308(13) 0.69354(18) 0.0757(3) Uani 1 1 d U . .
H35 H 0.6133 0.9791 0.7197 0.091 Uiso 1 1 calc R . .
C36 C 0.66661(10) 1.06412(13) 0.70581(19) 0.0775(3) Uani 1 1 d U . .
H36 H 0.6468 1.1020 0.7382 0.093 Uiso 1 1 calc R . .
C37 C 0.71581(10) 1.08364(13) 0.67249(19) 0.0754(3) Uani 1 1 d U . .
H37 H 0.7312 1.1330 0.6840 0.090 Uiso 1 1 calc R . .
C38 C 0.74143(9) 1.02789(11) 0.6217(2) 0.0696(3) Uani 1 1 d U . .
C39 C 0.79758(9) 1.04200(11) 0.58149(18) 0.0714(3) Uani 1 1 d U . .
C40 C 0.82717(11) 1.10862(12) 0.5876(2) 0.0782(3) Uani 1 1 d U . .
H40 H 0.8138 1.1540 0.6164 0.094 Uiso 1 1 calc R . .
C41 C 0.87508(11) 1.10711(13) 0.5517(2) 0.0810(3) Uani 1 1 d U . .
H41 H 0.8973 1.1511 0.5594 0.097 Uiso 1 1 calc R . .
C42 C 0.89425(10) 1.04340(12) 0.5031(2) 0.0770(3) Uani 1 1 d U . .
H42 H 0.9282 1.0445 0.4757 0.092 Uiso 1 1 calc R . .
C43 C 0.86233(9) 0.97898(11) 0.49631(18) 0.0681(3) Uani 1 1 d U . .
C44 C 0.87277(8) 0.90577(12) 0.44671(18) 0.0656(3) Uani 1 1 d U . .
C45 C 0.91913(9) 0.89018(14) 0.39900(19) 0.0739(3) Uani 1 1 d U . .
H45 H 0.9465 0.9278 0.3976 0.089 Uiso 1 1 calc R . .
C46 C 0.92553(9) 0.82046(14) 0.3539(2) 0.0767(3) Uani 1 1 d U . .
H46 H 0.9577 0.8080 0.3242 0.092 Uiso 1 1 calc R . .
C47 C 0.88373(8) 0.76980(14) 0.35335(18) 0.0717(3) Uani 1 1 d U . .
H47 H 0.8864 0.7225 0.3203 0.086 Uiso 1 1 calc R . .
C48 C 0.83934(8) 0.78583(12) 0.39848(16) 0.0627(3) Uani 1 1 d U . .
H48 H 0.8113 0.7492 0.3969 0.075 Uiso 1 1 calc R . .
O1 O 0.79656(4) 0.84667(3) 0.61807(8) 0.0488(3) Uani 0.1088(15) 1 d PDU A 1
O2 O 0.82386(7) 0.72576(3) 0.59021(5) 0.0395(3) Uani 0.1088(15) 1 d PDU A 1
C49 C 0.81394(3) 0.78223(3) 0.63876(3) 0.0407(3) Uani 0.1088(15) 1 d PDU A 1
C50 C 0.84042(2) 0.78431(4) 0.73304(3) 0.0884(5) Uani 0.1088(15) 1 d PDU A 1
H50A H 0.8756 0.8060 0.7286 0.133 Uiso 0.1088(15) 1 d PR A 1
H50B H 0.8425 0.7301 0.7532 0.133 Uiso 0.1088(15) 1 d PR A 1
H50C H 0.8201 0.8144 0.7774 0.133 Uiso 0.1088(15) 1 d PR A 1
O1' O 0.81055(2) 0.84996(4) 0.64287(3) 0.0488(3) Uani 0.8912(15) 1 d PRDU A 2
O2' O 0.82210(2) 0.72132(4) 0.63862(3) 0.0395(3) Uani 0.8912(15) 1 d PRDU A 2
C49' C 0.83413(2) 0.78871(4) 0.65714(3) 0.0407(3) Uani 0.8912(15) 1 d PRDU A 2
C50' C 0.88647(2) 0.80259(4) 0.70765(3) 0.0884(5) Uani 0.8912(15) 1 d PRDU A 2
H50D H 0.9070 0.7547 0.7036 0.133 Uiso 0.8912(15) 1 d PR A 2
H50E H 0.8889 0.8237 0.7698 0.133 Uiso 0.8912(15) 1 d PR A 2
H50F H 0.9000 0.8408 0.6639 0.133 Uiso 0.8912(15) 1 d PR A 2
Ru1 Ru 0.754701(5) 0.654481(7) 0.618361(13) 0.04010(3) Uani 1 1 d . . .
Ru2 Ru 0.769525(5) 0.887730(7) 0.522523(14) 0.04744(3) Uani 1 1 d . . .
P1 P 0.731649(18) 0.68205(2) 0.18830(3) 0.05672(14) Uani 1 1 d G . .
F1 F 0.75095(4) 0.73602(4) 0.10581(4) 0.0643(3) Uani 1 1 d G . .
F2 F 0.70837(4) 0.62992(4) 0.26903(4) 0.1121(6) Uani 1 1 d G . .
F3 F 0.67298(2) 0.70524(5) 0.16581(6) 0.0994(6) Uani 1 1 d G . .
F4 F 0.79118(2) 0.66084(5) 0.20787(6) 0.0997(5) Uani 1 1 d G . .
F5 F 0.73568(4) 0.75368(4) 0.25773(5) 0.0813(5) Uani 1 1 d G . .
F6 F 0.72786(4) 0.61071(3) 0.12394(5) 0.1047(7) Uani 1 1 d G . .
P1B P 0.5000 0.87893(4) 0.80784(5) 0.12609(18) Uani 0.7193(19) 2 d SPDU . 1
F1B F 0.5000 0.83555(5) 0.90411(7) 0.1346(4) Uani 0.7193(19) 2 d SPDU . 1
F2B F 0.5000 0.96108(4) 0.85951(6) 0.1265(4) Uani 0.7193(19) 2 d SPDU . 1
F3B F 0.5000 0.92377(8) 0.71218(4) 0.1347(4) Uani 0.7193(19) 2 d SPDU . 1
F4B F 0.5000 0.79719(7) 0.75552(13) 0.1356(4) Uani 0.7193(19) 2 d SPDU . 1
F5B F 0.43684(3) 0.88033(8) 0.80747(9) 0.1370(4) Uani 0.7193(19) 1 d PDU . 1
P1B' P 0.5000 0.88357(4) 0.80884(5) 0.12609(18) Uani 0.2807(19) 2 d SPDU . 2
F1B' F 0.5000 0.79947(6) 0.85529(16) 0.1307(4) Uani 0.2807(19) 2 d SPDU . 2
F2B' F 0.5000 0.84489(6) 0.70981(7) 0.1318(4) Uani 0.2807(19) 2 d SPDU . 2
F3B' F 0.5000 0.96813(4) 0.76285(6) 0.1326(4) Uani 0.561(4) 2 d SPDU . 2
F4B' F 0.5000 0.92363(9) 0.90727(5) 0.1292(4) Uani 0.2807(19) 2 d SPDU . 2
F5B' F 0.43678(3) 0.88374(14) 0.80968(8) 0.1317(4) Uani 0.1404(10) 1 d PDU . 2
P1C P 0.0000 0.62277(6) 0.24425(7) 0.0810(3) Uani 1 2 d SU . .
F1C F 0.0000 0.66772(18) 0.3341(2) 0.1251(6) Uani 0.50 1 d PU B .
F3C F 0.0000 0.5750 0.1550 0.1857(7) Uani 0.50 1 d PU B .
F2C F 0.06058(15) 0.6143(2) 0.2593(3) 0.1187(6) Uani 0.578(2) 1 d PU B 1
F4C F 0.0000 0.5368(5) 0.2882(6) 0.1846(7) Uani 0.2888(11) 1 d PU B 1
F5C F 0.0000 0.7100(4) 0.2046(6) 0.1764(7) Uani 0.2888(11) 1 d PU B 1
F2C' F 0.05312(15) 0.66066(7) 0.20150(10) 0.0967(6) Uani 0.422(2) 1 d PDU B 2
F4C' F 0.0424(2) 0.56203(8) 0.30005(11) 0.1546(7) Uani 0.422(2) 1 d PDU B 2
C1S C 0.0000 0.6974(3) 0.5472(4) 0.1128(7) Uani 1 2 d SU . 1
C2S C 0.04904(18) 0.6540(3) 0.5421(4) 0.0705(6) Uani 0.50 1 d PU C 1
H2S1 H 0.0610 0.6517 0.4787 0.106 Uiso 0.50 1 calc PR C 1
H2S2 H 0.0433 0.6011 0.5649 0.106 Uiso 0.50 1 calc PR C 1
H2S3 H 0.0759 0.6798 0.5792 0.106 Uiso 0.50 1 calc PR C 1
O1S O 0.0000 0.7689(3) 0.5691(4) 0.1827(7) Uani 0.50 1 d PU D 1
C1T C 1.0000 0.3477(3) 0.5867(4) 0.1141(7) Uani 1 2 d SU . .
C2T C 0.95215(14) 0.3125(2) 0.5716(3) 0.1262(7) Uani 1 1 d U . .
H2T1 H 0.9237 0.3486 0.5873 0.189 Uiso 1 1 calc R . .
H2T2 H 0.9494 0.2658 0.6094 0.189 Uiso 1 1 calc R . .
H2T3 H 0.9493 0.2981 0.5073 0.189 Uiso 1 1 calc R . .
O1T O 1.0000 0.4192(3) 0.6286(4) 0.1620(7) Uani 1 2 d SU . .
C1R C 0.8642(3) 0.7542(4) -0.0109(5) 0.1138(7) Uani 0.50 1 d PU . .
C2R C 0.8333(3) 0.8110(5) -0.0505(6) 0.1340(7) Uani 0.50 1 d PU . .
H2R1 H 0.8307 0.8013 -0.1161 0.201 Uiso 0.50 1 calc PR . .
H2R2 H 0.8494 0.8621 -0.0402 0.201 Uiso 0.50 1 calc PR . .
H2R3 H 0.7980 0.8100 -0.0235 0.201 Uiso 0.50 1 calc PR . .
C3R C 0.8884(3) 0.7653(5) 0.0696(6) 0.1234(7) Uani 0.50 1 d PU . .
H3R1 H 0.8622 0.7627 0.1187 0.185 Uiso 0.50 1 calc PR . .
H3R2 H 0.9054 0.8164 0.0700 0.185 Uiso 0.50 1 calc PR . .
H3R3 H 0.9150 0.7248 0.0787 0.185 Uiso 0.50 1 calc PR . .
O1R O 0.8766(3) 0.7053(4) -0.0592(5) 0.1779(7) Uani 0.50 1 d PU . .
C1U C 0.5000 0.6250(5) 0.8024(7) 0.1892(7) Uani 1 2 d SU . .
C2U C 0.45126(17) 0.6329(3) 0.7461(3) 0.1398(7) Uani 1 1 d U . .
H2U1 H 0.4245 0.6618 0.7804 0.210 Uiso 1 1 calc R . .
H2U2 H 0.4377 0.5812 0.7310 0.210 Uiso 1 1 calc R . .
H2U3 H 0.4596 0.6611 0.6899 0.210 Uiso 1 1 calc R . .
O1U O 0.5000 0.6147(6) 0.8634(8) 0.3562(7) Uani 1 2 d SU . .
O1W O 0.0000 0.93137(5) 0.57756(8) 0.1012(7) Uani 0.25 1 d PDU E 1
H1W H 0.0000 0.97467(4) 0.60549(14) 0.121 Uiso 0.25 1 d PD F 1
H2W H 0.0000 0.89709(5) 0.61923(10) 0.121 Uiso 0.25 1 d PD G 1
O3W O 0.0000 0.07723(6) 0.71301(7) 0.1326(7) Uani 0.13 1 d PDU H 2
H31W H 0.0000 0.12400(5) 0.69437(8) 0.159 Uiso 0.13 1 d PD I 2
H32W H 0.0000 0.08037(11) 0.77070(5) 0.159 Uiso 0.13 1 d PD J 2
O4W O 0.0000 -0.01892(7) 0.75419(6) 0.0987(7) Uani 0.13 1 d PDU K 3
H42W H 0.0000 -0.04979(10) 0.79935(5) 0.118 Uiso 0.13 1 d PD L 3
H41W H 0.0000 -0.04812(10) 0.70755(5) 0.118 Uiso 0.13 1 d PD M 3
O5W O 0.5000 0.53594(6) 0.33515(7) 0.1021(7) Uani 0.13 1 d PDU N 1
H51W H 0.5000 0.48857(5) 0.35159(8) 0.122 Uiso 0.13 1 d PD O 1
H52W H 0.5000 0.53476(10) 0.27736(5) 0.122 Uiso 0.13 1 d PD P 1
O6W O 0.5000 0.31947(8) 0.18633(8) 0.2236(7) Uani 0.13 1 d PDU Q 1
H61W H 0.49173(9) 0.34848(6) 0.23091(7) 0.268 Uiso 0.13 1 d PD R 1
H62W H 0.47117(4) 0.29888(8) 0.16921(10) 0.268 Uiso 0.13 1 d PD S 1
C1V C 0.5000 0.41845(5) 0.37434(6) 0.0721(7) Uani 0.25 1 d PDU T 2
C2V C 0.5000 0.50664(6) 0.3917(3) 0.0840(7) Uani 0.25 1 d PDU T 2
H2V1 H 0.5000 0.5360 0.3345 0.126 Uiso 0.25 1 d PR T 2
H2V2 H 0.5314 0.5198 0.4275 0.126 Uiso 0.25 1 d PR T 2
H2V3 H 0.4682 0.5200 0.4263 0.126 Uiso 0.25 1 d PR T 2
C3V C 0.5000 0.4051(4) 0.27080(7) 0.2623(7) Uani 0.25 1 d PDU T 2
H3V1 H 0.4791 0.4438 0.2377 0.393 Uiso 0.25 1 d PR T 2
H3V2 H 0.4846 0.3534 0.2618 0.393 Uiso 0.25 1 d PR T 2
H3V3 H 0.5363 0.4055 0.2479 0.393 Uiso 0.25 1 d PR T 2
O1V O 0.5000 0.36711(8) 0.43058(10) 0.1588(7) Uani 0.25 1 d PDU T 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 N1 C5 118.21(16) . .
C1 N1 Ru1 129.72(13) . .
C5 N1 Ru1 112.00(12) . .
C6 N2 C10 120.96(16) . .
C6 N2 Ru1 121.64(12) . .
C10 N2 Ru1 116.47(12) . .
C15 N3 C11 118.61(16) . .
C15 N3 Ru1 129.10(13) . .
C11 N3 Ru1 112.12(12) . .
N1 C1 C2 125.08(19) . .
C1 C2 C3 118.7(2) . .
C4 C3 C2 118.6(2) . .
C3 C4 C5 121.0(2) . .
N1 C5 C4 118.39(17) . .
N1 C5 C6 116.08(17) . .
C4 C5 C6 125.41(18) . .
N2 C6 C7 123.18(18) . .
N2 C6 C5 111.55(17) . .
C7 C6 C5 124.83(19) . .
C8 C7 C6 118.1(2) . .
C7 C8 C9 120.5(2) . .
C8 C9 C10 120.74(18) . .
N2 C10 C9 116.36(17) . .
N2 C10 C11 113.36(16) . .
C9 C10 C11 130.13(17) . .
N3 C11 C10 116.02(16) . .
N3 C11 C12 118.92(18) . .
C10 C11 C12 124.94(19) . .
C13 C12 C11 118.4(2) . .
C12 C13 C14 122.2(2) . .
C13 C14 C15 117.9(2) . .
N3 C15 C14 123.6(2) . .
N4 C16 C17 124.39(17) . .
C16 C17 C18 117.38(18) . .
C17 C18 C19 120.10(18) . .
C20 C19 C18 118.30(17) . .
N4 C20 C19 121.51(15) . .
N4 C20 C21 114.41(14) . .
C19 C20 C21 123.97(15) . .
N5 C21 C22 109.55(14) . .
N5 C21 C20 113.06(14) . .
C22 C21 C20 137.39(15) . .
C23 C22 C21 104.40(15) . .
C23 C22 C29 129.59(16) . .
C21 C22 C29 126.01(16) . .
C22 C23 N6 110.67(15) . .
C22 C23 C24 136.62(17) . .
N6 C23 C24 112.60(15) . .
N7 C24 C25 120.66(18) . .
N7 C24 C23 115.38(17) . .
C25 C24 C23 123.96(18) . .
C26 C25 C24 120.4(2) . .
C25 C26 C27 116.3(2) . .
C28 C27 C26 120.0(2) . .
N7 C28 C27 123.9(2) . .
C30 C29 C22 115.16(15) . .
C33 C30 C31 117.44(18) . .
C33 C30 C29 121.35(18) . .
C31 C30 C29 121.15(17) . .
C32 C31 C30 120.0(2) . .
C31 C32 C31 121.5(3) . 4_655
C30 C33 C30 123.2(2) 4_655 .
C16 N4 C20 117.96(15) . .
C16 N4 Ru1 124.87(12) . .
C20 N4 Ru1 117.06(11) . .
N6 N5 C21 108.63(13) . .
N6 N5 Ru1 135.02(10) . .
C21 N5 Ru1 116.16(10) . .
N5 N6 C23 106.33(13) . .
N5 N6 Ru2 137.76(11) . .
C23 N6 Ru2 115.83(11) . .
C28 N7 C24 118.35(18) . .
C28 N7 Ru2 125.13(15) . .
C24 N7 Ru2 115.94(13) . .
C34 N8 C38 115.93(19) . .
C34 N8 Ru2 129.78(14) . .
C38 N8 Ru2 114.28(15) . .
C43 N9 C39 120.23(18) . .
C43 N9 Ru2 118.88(13) . .
C39 N9 Ru2 120.80(15) . .
C44 N10 C48 117.87(18) . .
C44 N10 Ru2 113.60(14) . .
C48 N10 Ru2 128.52(13) . .
N8 C34 C35 123.6(2) . .
C36 C35 C34 117.9(2) . .
C35 C36 C37 121.5(2) . .
C38 C37 C36 116.6(2) . .
N8 C38 C37 124.3(2) . .
N8 C38 C39 113.83(19) . .
C37 C38 C39 121.81(19) . .
N9 C39 C40 122.0(2) . .
N9 C39 C38 110.83(17) . .
C40 C39 C38 127.1(2) . .
C41 C40 C39 117.3(2) . .
C40 C41 C42 122.6(2) . .
C43 C42 C41 117.7(2) . .
N9 C43 C42 119.9(2) . .
N9 C43 C44 111.98(18) . .
C42 C43 C44 128.1(2) . .
N10 C44 C45 120.4(2) . .
N10 C44 C43 115.36(19) . .
C45 C44 C43 124.2(2) . .
C46 C45 C44 120.5(2) . .
C47 C46 C45 117.6(2) . .
C48 C47 C46 121.1(2) . .
C47 C48 N10 122.35(19) . .
C49 O1 Ru2 135.75(8) . .
C49 O2 Ru1 99.76(9) . .
O1 C49 O2 129.79(8) . .
O1 C49 C50 110.94(7) . .
O2 C49 C50 116.81(8) . .
C49' O1' Ru2 129.3 . .
C49' O2' Ru1 139.2 . .
O2' C49' O1' 130.5 . .
O2' C49' C50' 117.8 . .
O1' C49' C50' 111.6 . .
N2 Ru1 N4 101.21(6) . .
N2 Ru1 N3 81.42(6) . .
N4 Ru1 N3 89.48(6) . .
N2 Ru1 N5 179.48(6) . .
N4 Ru1 N5 78.54(5) . .
N3 Ru1 N5 99.02(6) . .
N2 Ru1 O2' 79.87(5) . .
N4 Ru1 O2' 178.40(4) . .
N3 Ru1 O2' 91.86(5) . .
N5 Ru1 O2' 100.38(4) . .
N2 Ru1 N1 77.85(6) . .
N4 Ru1 N1 92.13(6) . .
N3 Ru1 N1 159.12(6) . .
N5 Ru1 N1 101.70(6) . .
O2' Ru1 N1 86.93(4) . .
N2 Ru1 O2 91.91(5) . .
N4 Ru1 O2 159.19(4) . .
N3 Ru1 O2 108.57(5) . .
N5 Ru1 O2 88.21(5) . .
O2' Ru1 O2 19.21(2) . .
N1 Ru1 O2 74.78(4) . .
O1 Ru2 N9 92.09(7) . .
O1 Ru2 N6 92.70(5) . .
N9 Ru2 N6 174.78(7) . .
O1 Ru2 N10 90.66(6) . .
N9 Ru2 N10 80.00(7) . .
N6 Ru2 N10 101.99(6) . .
O1 Ru2 N7 171.00(6) . .
N9 Ru2 N7 95.62(7) . .
N6 Ru2 N7 79.43(6) . .
N10 Ru2 N7 95.22(7) . .
O1 Ru2 N8 89.75(6) . .
N9 Ru2 N8 80.18(7) . .
N6 Ru2 N8 97.79(6) . .
N10 Ru2 N8 160.17(6) . .
N7 Ru2 N8 87.02(7) . .
O1 Ru2 O1' 7.92(3) . .
N9 Ru2 O1' 84.19(6) . .
N6 Ru2 O1' 100.62(4) . .
N10 Ru2 O1' 88.81(6) . .
N7 Ru2 O1' 175.87(5) . .
N8 Ru2 O1' 88.88(5) . .
F6 P1 F3 90.8 . .
F6 P1 F4 89.3 . .
F3 P1 F4 177.9 . .
F6 P1 F2 89.2 . .
F3 P1 F2 87.1 . .
F4 P1 F2 95.0 . .
F6 P1 F5 178.0 . .
F3 P1 F5 90.0 . .
F4 P1 F5 90.0 . .
F2 P1 F5 89.0 . .
F6 P1 F1 90.9 . .
F3 P1 F1 89.0 . .
F4 P1 F1 88.9 . .
F2 P1 F1 176.1 . .
F5 P1 F1 91.0 . .
F1B P1B F5B 90.57(5) . 4_655
F1B P1B F5B 90.57(5) . .
F5B P1B F5B 178.23(11) 4_655 .
F1B P1B F4B 90.89(8) . .
F5B P1B F4B 90.66(5) 4_655 .
F5B P1B F4B 90.67(5) . .
F1B P1B F3B 179.06(7) . .
F5B P1B F3B 89.42(5) 4_655 .
F5B P1B F3B 89.41(5) . .
F4B P1B F3B 90.05(9) . .
F1B P1B F2B 89.53(6) . .
F5B P1B F2B 89.33(5) 4_655 .
F5B P1B F2B 89.33(5) . .
F4B P1B F2B 179.57(9) . .
F3B P1B F2B 89.52(6) . .
F1B' P1B' F2B' 90.71(9) . .
F1B' P1B' F5B' 89.90(8) . 4_655
F2B' P1B' F5B' 90.44(6) . 4_655
F1B' P1B' F5B' 89.90(8) . .
F2B' P1B' F5B' 90.45(6) . .
F5B' P1B' F5B' 179.09(11) 4_655 .
F1B' P1B' F4B' 90.18(10) . .
F2B' P1B' F4B' 179.10(8) . .
F5B' P1B' F4B' 89.56(6) 4_655 .
F5B' P1B' F4B' 89.56(6) . .
F1B' P1B' F3B' 179.66(10) . .
F2B' P1B' F3B' 89.63(6) . .
F5B' P1B' F3B' 90.09(8) 4_655 .
F5B' P1B' F3B' 90.09(8) . .
F4B' P1B' F3B' 89.48(7) . .
F1C P1C F3C 178.30(14) . .
F1C P1C F2C 85.69(14) . 4
F3C P1C F2C 94.05(14) . 4
F1C P1C F2C 85.69(14) . .
F3C P1C F2C 94.05(14) . .
F2C P1C F2C 160.4(3) 4 .
F1C P1C F5C 80.9(3) . .
F3C P1C F5C 100.8(3) . .
F2C P1C F5C 97.99(14) 4 .
F2C P1C F5C 97.99(14) . .
F1C P1C F4C 96.8(3) . .
F3C P1C F4C 81.5(3) . .
F2C P1C F4C 81.78(14) 4 .
F2C P1C F4C 81.78(14) . .
F5C P1C F4C 177.7(4) . .
F1C P1C F2C' 97.55(9) . 4
F3C P1C F2C' 83.39(7) . 4
F2C P1C F2C' 43.55(16) 4 4
F2C P1C F2C' 155.56(17) . 4
F5C P1C F2C' 59.01(11) . 4
F4C P1C F2C' 121.55(11) . 4
F1C P1C F2C' 97.55(9) . .
F3C P1C F2C' 83.39(7) . .
F2C P1C F2C' 155.56(17) 4 .
F2C P1C F2C' 43.55(16) . .
F5C P1C F2C' 59.01(11) . .
F4C P1C F2C' 121.55(11) . .
F2C' P1C F2C' 112.14(18) 4 .
F1C P1C F4C' 83.95(11) . 4
F3C P1C F4C' 94.73(7) . 4
F2C P1C F4C' 41.79(19) 4 4
F2C P1C F4C' 119.6(2) . 4
F5C P1C F4C' 138.05(16) . 4
F4C P1C F4C' 41.20(16) . 4
F2C' P1C F4C' 84.82(16) 4 4
F2C' P1C F4C' 162.48(16) . 4
F1C P1C F4C' 83.95(11) . .
F3C P1C F4C' 94.73(7) . .
F2C P1C F4C' 119.6(2) 4 .
F2C P1C F4C' 41.79(19) . .
F5C P1C F4C' 138.06(16) . .
F4C P1C F4C' 41.20(16) . .
F2C' P1C F4C' 162.48(16) 4 .
F2C' P1C F4C' 84.82(16) . .
F4C' P1C F4C' 78.0(3) 4 .
O1S C1S C2S 120.7(3) . 4
O1S C1S C2S 120.7(3) . .
C2S C1S C2S 117.7(5) 4 .
C2T C1T C2T 124.0(5) 4_755 .
C2T C1T O1T 117.8(3) 4_755 .
C2T C1T O1T 117.8(3) . .
O1R C1R C3R 121.6(8) . .
O1R C1R C2R 114.4(8) . .
C3R C1R C2R 121.9(8) . .
O1U C1U C2U 124.2(4) . .
O1U C1U C2U 124.2(4) . 4_655
C2U C1U C2U 111.7(7) . 4_655
O1V C1V C2V 127.4(2) . .
O1V C1V C3V 124.6(3) . .
C2V C1V C3V 108.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.307(2) .
N1 C5 1.370(2) .
N1 Ru1 2.0834(15) .
N2 C6 1.301(3) .
N2 C10 1.401(2) .
N2 Ru1 1.9599(14) .
N3 C15 1.314(3) .
N3 C11 1.410(3) .
N3 Ru1 2.0406(15) .
C1 C2 1.366(3) .
C2 C3 1.367(3) .
C3 C4 1.350(3) .
C4 C5 1.429(3) .
C5 C6 1.462(3) .
C6 C7 1.397(3) .
C7 C8 1.345(3) .
C8 C9 1.379(3) .
C9 C10 1.417(3) .
C10 C11 1.429(3) .
C11 C12 1.430(3) .
C12 C13 1.350(4) .
C13 C14 1.360(3) .
C14 C15 1.388(3) .
C16 N4 1.335(2) .
C16 C17 1.377(3) .
C17 C18 1.389(3) .
C18 C19 1.406(3) .
C19 C20 1.389(2) .
C20 N4 1.372(2) .
C20 C21 1.463(2) .
C21 N5 1.394(2) .
C21 C22 1.401(2) .
C22 C23 1.346(2) .
C22 C29 1.504(2) .
C23 N6 1.434(2) .
C23 C24 1.464(3) .
C24 N7 1.364(3) .
C24 C25 1.401(3) .
C25 C26 1.387(3) .
C26 C27 1.423(3) .
C27 C28 1.338(3) .
C28 N7 1.332(3) .
C29 C30 1.504(3) .
C30 C33 1.381(2) .
C30 C31 1.418(3) .
C31 C32 1.367(3) .
C32 C31 1.367(3) 4_655
C33 C30 1.381(2) 4_655
N4 Ru1 2.0298(15) .
N5 N6 1.3159(18) .
N5 Ru1 2.0456(13) .
N6 Ru2 2.0265(14) .
N7 Ru2 2.0515(17) .
N8 C34 1.327(3) .
N8 C38 1.362(2) .
N8 Ru2 2.0677(17) .
N9 C43 1.344(3) .
N9 C39 1.345(3) .
N9 Ru2 1.9503(15) .
N10 C44 1.355(3) .
N10 C48 1.377(3) .
N10 Ru2 2.0350(17) .
C34 C35 1.406(3) .
C35 C36 1.339(3) .
C36 C37 1.381(4) .
C37 C38 1.378(3) .
C38 C39 1.560(3) .
C39 C40 1.372(3) .
C40 C41 1.324(4) .
C41 C42 1.395(3) .
C42 C43 1.376(3) .
C43 C44 1.479(3) .
C44 C45 1.395(3) .
C45 C46 1.380(4) .
C46 C47 1.372(3) .
C47 C48 1.335(3) .
O1 C49 1.2309(8) .
O1 Ru2 1.7151(11) .
O2 C49 1.2312(8) .
O2 Ru1 2.1786(14) .
C49 C50 1.5404(7) .
O1' C49' 1.2292 .
O1' Ru2 2.1527 .
O2' C49' 1.2290 .
O2' Ru1 2.0804 .
C49' C50' 1.5389 .
P1 F6 1.5525 .
P1 F3 1.5745 .
P1 F4 1.5787 .
P1 F2 1.6002 .
P1 F5 1.6033 .
P1 F1 1.6038 .
P1B F1B 1.5999(12) .
P1B F5B 1.6007(7) 4_655
P1B F5B 1.6008(7) .
P1B F4B 1.6027(15) .
P1B F3B 1.6040(11) .
P1B F2B 1.6042(10) .
P1B' F1B' 1.5998(16) .
P1B' F2B' 1.6007(12) .
P1B' F5B' 1.6021(7) 4_655
P1B' F5B' 1.6022(7) .
P1B' F4B' 1.6029(12) .
P1B' F3B' 1.6039(10) .
P1C F1C 1.530(3) .
P1C F3C 1.5482(10) .
P1C F2C 1.558(4) 4
P1C F2C 1.558(4) .
P1C F5C 1.610(8) .
P1C F4C 1.613(8) .
P1C F2C' 1.622(3) 4
P1C F2C' 1.622(3) .
P1C F4C' 1.709(3) 4
P1C F4C' 1.709(3) .
C1S O1S 1.271(7) .
C1S C2S 1.452(5) 4
C1S C2S 1.452(5) .
C1T C2T 1.373(5) 4_755
C1T C2T 1.373(5) .
C1T O1T 1.374(7) .
C1R O1R 1.145(11) .
C1R C3R 1.346(11) .
C1R C2R 1.381(11) .
C1U O1U 0.914(15) .
C1U C2U 1.493(7) .
C1U C2U 1.493(7) 4_655
C1V O1V 1.2098(16) .
C1V C2V 1.5381(15) .
C1V C3V 1.5395(16) .
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_site_symmetry_4
C5 N1 C1 C2 -0.1(3) .
Ru1 N1 C1 C2 176.56(16) .
N1 C1 C2 C3 1.1(3) .
C1 C2 C3 C4 -1.0(3) .
C2 C3 C4 C5 0.1(4) .
C1 N1 C5 C4 -0.9(3) .
Ru1 N1 C5 C4 -178.11(15) .
C1 N1 C5 C6 -177.01(17) .
Ru1 N1 C5 C6 5.8(2) .
C3 C4 C5 N1 0.9(3) .
C3 C4 C5 C6 176.6(2) .
C10 N2 C6 C7 -3.9(3) .
Ru1 N2 C6 C7 164.67(15) .
C10 N2 C6 C5 -176.66(17) .
Ru1 N2 C6 C5 -8.1(2) .
N1 C5 C6 N2 0.8(2) .
C4 C5 C6 N2 -174.98(19) .
N1 C5 C6 C7 -171.77(18) .
C4 C5 C6 C7 12.4(3) .
N2 C6 C7 C8 3.4(3) .
C5 C6 C7 C8 175.2(2) .
C6 C7 C8 C9 -0.5(3) .
C7 C8 C9 C10 -1.8(3) .
C6 N2 C10 C9 1.5(3) .
Ru1 N2 C10 C9 -167.68(14) .
C6 N2 C10 C11 177.45(18) .
Ru1 N2 C10 C11 8.3(2) .
C8 C9 C10 N2 1.3(3) .
C8 C9 C10 C11 -173.9(2) .
C15 N3 C11 C10 -179.38(19) .
Ru1 N3 C11 C10 4.9(2) .
C15 N3 C11 C12 -3.3(3) .
Ru1 N3 C11 C12 -179.04(16) .
N2 C10 C11 N3 -8.5(3) .
C9 C10 C11 N3 166.8(2) .
N2 C10 C11 C12 175.7(2) .
C9 C10 C11 C12 -9.0(4) .
N3 C11 C12 C13 4.9(3) .
C10 C11 C12 C13 -179.3(2) .
C11 C12 C13 C14 -7.1(4) .
C12 C13 C14 C15 7.2(4) .
C11 N3 C15 C14 3.7(3) .
Ru1 N3 C15 C14 178.59(17) .
C13 C14 C15 N3 -5.5(4) .
N4 C16 C17 C18 4.9(3) .
C16 C17 C18 C19 -1.6(3) .
C17 C18 C19 C20 1.0(3) .
C18 C19 C20 N4 -3.4(3) .
C18 C19 C20 C21 -179.34(16) .
N4 C20 C21 N5 -5.6(2) .
C19 C20 C21 N5 170.68(15) .
N4 C20 C21 C22 174.47(18) .
C19 C20 C21 C22 -9.3(3) .
N5 C21 C22 C23 -1.62(19) .
C20 C21 C22 C23 178.36(19) .
N5 C21 C22 C29 177.55(15) .
C20 C21 C22 C29 -2.5(3) .
C21 C22 C23 N6 -2.41(19) .
C29 C22 C23 N6 178.46(16) .
C21 C22 C23 C24 -178.1(2) .
C29 C22 C23 C24 2.8(4) .
C22 C23 C24 N7 -177.6(2) .
N6 C23 C24 N7 6.8(2) .
C22 C23 C24 C25 1.8(4) .
N6 C23 C24 C25 -173.88(18) .
N7 C24 C25 C26 1.0(3) .
C23 C24 C25 C26 -178.3(2) .
C24 C25 C26 C27 -2.9(3) .
C25 C26 C27 C28 5.4(3) .
C26 C27 C28 N7 -6.3(4) .
C23 C22 C29 C30 -88.1(2) .
C21 C22 C29 C30 92.9(2) .
C22 C29 C30 C33 -161.7(2) .
C22 C29 C30 C31 21.1(3) .
C33 C30 C31 C32 -1.5(3) .
C29 C30 C31 C32 175.8(2) .
C30 C31 C32 C31 6.2(4) 4_655
C31 C30 C33 C30 -3.2(4) 4_655
C29 C30 C33 C30 179.45(16) 4_655
C17 C16 N4 C20 -7.2(3) .
C17 C16 N4 Ru1 176.78(14) .
C19 C20 N4 C16 6.3(2) .
C21 C20 N4 C16 -177.38(14) .
C19 C20 N4 Ru1 -177.38(13) .
C21 C20 N4 Ru1 -1.05(18) .
C22 C21 N5 N6 5.36(18) .
C20 C21 N5 N6 -174.62(13) .
C22 C21 N5 Ru1 -170.38(11) .
C20 C21 N5 Ru1 9.64(17) .
C21 N5 N6 C23 -6.54(16) .
Ru1 N5 N6 C23 168.05(12) .
C21 N5 N6 Ru2 177.16(12) .
Ru1 N5 N6 Ru2 -8.2(2) .
C22 C23 N6 N5 5.77(19) .
C24 C23 N6 N5 -177.44(14) .
C22 C23 N6 Ru2 -177.00(12) .
C24 C23 N6 Ru2 -0.21(18) .
C27 C28 N7 C24 4.1(3) .
C27 C28 N7 Ru2 -166.77(18) .
C25 C24 N7 C28 -1.4(3) .
C23 C24 N7 C28 177.94(18) .
C25 C24 N7 Ru2 170.35(15) .
C23 C24 N7 Ru2 -10.3(2) .
C38 N8 C34 C35 1.7(3) .
Ru2 N8 C34 C35 -178.72(18) .
N8 C34 C35 C36 1.1(4) .
C34 C35 C36 C37 -3.8(4) .
C35 C36 C37 C38 3.6(4) .
C34 N8 C38 C37 -1.9(4) .
Ru2 N8 C38 C37 178.4(2) .
C34 N8 C38 C39 176.6(2) .
Ru2 N8 C38 C39 -3.1(3) .
C36 C37 C38 N8 -0.6(4) .
C36 C37 C38 C39 -179.0(2) .
C43 N9 C39 C40 5.9(4) .
Ru2 N9 C39 C40 -177.6(2) .
C43 N9 C39 C38 -177.2(2) .
Ru2 N9 C39 C38 -0.7(3) .
N8 C38 C39 N9 2.5(3) .
C37 C38 C39 N9 -179.0(2) .
N8 C38 C39 C40 179.2(3) .
C37 C38 C39 C40 -2.3(4) .
N9 C39 C40 C41 -6.5(4) .
C38 C39 C40 C41 177.1(3) .
C39 C40 C41 C42 4.9(4) .
C40 C41 C42 C43 -2.8(4) .
C39 N9 C43 C42 -3.5(4) .
Ru2 N9 C43 C42 179.89(19) .
C39 N9 C43 C44 179.8(2) .
Ru2 N9 C43 C44 3.3(3) .
C41 C42 C43 N9 1.9(4) .
C41 C42 C43 C44 178.0(3) .
C48 N10 C44 C45 -0.9(3) .
Ru2 N10 C44 C45 179.20(19) .
C48 N10 C44 C43 176.9(2) .
Ru2 N10 C44 C43 -3.0(3) .
N9 C43 C44 N10 0.0(3) .
C42 C43 C44 N10 -176.3(2) .
N9 C43 C44 C45 177.7(2) .
C42 C43 C44 C45 1.4(4) .
N10 C44 C45 C46 -1.8(4) .
C43 C44 C45 C46 -179.5(2) .
C44 C45 C46 C47 3.8(4) .
C45 C46 C47 C48 -3.0(4) .
C46 C47 C48 N10 0.4(4) .
C44 N10 C48 C47 1.7(3) .
Ru2 N10 C48 C47 -178.44(18) .
Ru2 O1 C49 O2 10.7(2) .
Ru2 O1 C49 C50 172.03(9) .
Ru1 O2 C49 O1 -102.00(11) .
Ru1 O2 C49 C50 97.59(8) .
Ru1 O2' C49' O1' -27.3 .
Ru1 O2' C49' C50' 151.7 .
Ru2 O1' C49' O2' -43.1 .
Ru2 O1' C49' C50' 137.8 .
C6 N2 Ru1 N4 98.70(15) .
C10 N2 Ru1 N4 -92.24(13) .
C6 N2 Ru1 N3 -173.55(16) .
C10 N2 Ru1 N3 -4.49(13) .
C6 N2 Ru1 N5 38(7) .
C10 N2 Ru1 N5 -153(9) .
C6 N2 Ru1 O2' -80.09(15) .
C10 N2 Ru1 O2' 88.97(13) .
C6 N2 Ru1 N1 8.92(14) .
C10 N2 Ru1 N1 177.98(14) .
C6 N2 Ru1 O2 -65.06(15) .
C10 N2 Ru1 O2 104.00(13) .
C16 N4 Ru1 N2 1.29(14) .
C20 N4 Ru1 N2 -174.76(11) .
C16 N4 Ru1 N3 -79.86(14) .
C20 N4 Ru1 N3 104.09(12) .
C16 N4 Ru1 N5 -179.17(14) .
C20 N4 Ru1 N5 4.78(11) .
C16 N4 Ru1 O2' 133.4(16) .
C20 N4 Ru1 O2' -42.7(17) .
C16 N4 Ru1 N1 79.32(14) .
C20 N4 Ru1 N1 -96.73(12) .
C16 N4 Ru1 O2 129.40(15) .
C20 N4 Ru1 O2 -46.7(2) .
C15 N3 Ru1 N2 -175.45(19) .
C11 N3 Ru1 N2 -0.26(13) .
C15 N3 Ru1 N4 -74.04(18) .
C11 N3 Ru1 N4 101.16(13) .
C15 N3 Ru1 N5 4.27(19) .
C11 N3 Ru1 N5 179.47(13) .
C15 N3 Ru1 O2' 105.08(18) .
C11 N3 Ru1 O2' -79.72(13) .
C15 N3 Ru1 N1 -168.66(17) .
C11 N3 Ru1 N1 6.5(3) .
C15 N3 Ru1 O2 95.41(18) .
C11 N3 Ru1 O2 -89.39(13) .
N6 N5 Ru1 N2 -122(6) .
C21 N5 Ru1 N2 53(7) .
N6 N5 Ru1 N4 177.76(15) .
C21 N5 Ru1 N4 -7.95(11) .
N6 N5 Ru1 N3 90.15(15) .
C21 N5 Ru1 N3 -95.57(11) .
N6 N5 Ru1 O2' -3.44(15) .
C21 N5 Ru1 O2' 170.85(10) .
N6 N5 Ru1 N1 -92.42(15) .
C21 N5 Ru1 N1 81.87(11) .
N6 N5 Ru1 O2 -18.37(14) .
C21 N5 Ru1 O2 155.92(11) .
C49' O2' Ru1 N2 -134.99(4) .
C49' O2' Ru1 N4 92.7(16) .
C49' O2' Ru1 N3 -54.05(5) .
C49' O2' Ru1 N5 45.47(4) .
C49' O2' Ru1 N1 146.81(4) .
C49' O2' Ru1 O2 96.99(10) .
C1 N1 Ru1 N2 175.80(17) .
C5 N1 Ru1 N2 -7.39(12) .
C1 N1 Ru1 N4 74.79(16) .
C5 N1 Ru1 N4 -108.39(12) .
C1 N1 Ru1 N3 168.93(17) .
C5 N1 Ru1 N3 -14.3(2) .
C1 N1 Ru1 N5 -3.94(17) .
C5 N1 Ru1 N5 172.88(12) .
C1 N1 Ru1 O2' -103.90(16) .
C5 N1 Ru1 O2' 72.91(12) .
C1 N1 Ru1 O2 -88.81(16) .
C5 N1 Ru1 O2 88.01(12) .
C49 O2 Ru1 N2 -104.78(7) .
C49 O2 Ru1 N4 125.78(13) .
C49 O2 Ru1 N3 -23.19(8) .
C49 O2 Ru1 N5 75.73(7) .
C49 O2 Ru1 O2' -53.88(8) .
C49 O2 Ru1 N1 178.36(8) .
C49 O1 Ru2 N9 -133.40(13) .
C49 O1 Ru2 N6 48.65(13) .
C49 O1 Ru2 N10 -53.39(13) .
C49 O1 Ru2 N7 77.5(4) .
C49 O1 Ru2 N8 146.44(13) .
C49 O1 Ru2 O1' -129.9(4) .
C43 N9 Ru2 O1 86.46(19) .
C39 N9 Ru2 O1 -90.11(19) .
C43 N9 Ru2 N6 -116.7(8) .
C39 N9 Ru2 N6 66.7(9) .
C43 N9 Ru2 N10 -3.84(18) .
C39 N9 Ru2 N10 179.6(2) .
C43 N9 Ru2 N7 -98.17(19) .
C39 N9 Ru2 N7 85.26(19) .
C43 N9 Ru2 N8 175.8(2) .
C39 N9 Ru2 N8 -0.73(19) .
C43 N9 Ru2 O1' 85.97(18) .
C39 N9 Ru2 O1' -90.60(19) .
N5 N6 Ru2 O1 -12.28(16) .
C23 N6 Ru2 O1 171.68(12) .
N5 N6 Ru2 N9 -169.1(8) .
C23 N6 Ru2 N9 14.9(9) .
N5 N6 Ru2 N10 78.98(17) .
C23 N6 Ru2 N10 -97.07(12) .
N5 N6 Ru2 N7 172.13(17) .
C23 N6 Ru2 N7 -3.92(12) .
N5 N6 Ru2 N8 -102.39(16) .
C23 N6 Ru2 N8 81.56(12) .
N5 N6 Ru2 O1' -12.07(16) .
C23 N6 Ru2 O1' 171.88(11) .
C44 N10 Ru2 O1 -88.42(16) .
C48 N10 Ru2 O1 91.69(19) .
C44 N10 Ru2 N9 3.59(16) .
C48 N10 Ru2 N9 -176.3(2) .
C44 N10 Ru2 N6 178.68(15) .
C48 N10 Ru2 N6 -1.2(2) .
C44 N10 Ru2 N7 98.40(16) .
C48 N10 Ru2 N7 -81.50(19) .
C44 N10 Ru2 N8 2.7(3) .
C48 N10 Ru2 N8 -177.2(2) .
C44 N10 Ru2 O1' -80.72(16) .
C48 N10 Ru2 O1' 99.39(18) .
C28 N7 Ru2 O1 149.6(3) .
C24 N7 Ru2 O1 -21.5(4) .
C28 N7 Ru2 N9 0.65(19) .
C24 N7 Ru2 N9 -170.45(14) .
C28 N7 Ru2 N6 178.96(18) .
C24 N7 Ru2 N6 7.87(14) .
C28 N7 Ru2 N10 -79.78(18) .
C24 N7 Ru2 N10 109.12(14) .
C28 N7 Ru2 N8 80.47(18) .
C24 N7 Ru2 N8 -90.63(14) .
C28 N7 Ru2 O1' 87.8(7) .
C24 N7 Ru2 O1' -83.3(7) .
C34 N8 Ru2 O1 -85.3(2) .
C38 N8 Ru2 O1 94.35(17) .
C34 N8 Ru2 N9 -177.4(2) .
C38 N8 Ru2 N9 2.18(17) .
C34 N8 Ru2 N6 7.4(2) .
C38 N8 Ru2 N6 -172.95(17) .
C34 N8 Ru2 N10 -176.5(2) .
C38 N8 Ru2 N10 3.1(3) .
C34 N8 Ru2 N7 86.3(2) .
C38 N8 Ru2 N7 -94.05(18) .
C34 N8 Ru2 O1' -93.1(2) .
C38 N8 Ru2 O1' 86.48(17) .
C49' O1' Ru2 O1 56.2(3) .
C49' O1' Ru2 N9 -127.33(6) .
C49' O1' Ru2 N6 54.72(4) .
C49' O1' Ru2 N10 -47.26(5) .
C49' O1' Ru2 N7 145.1(7) .
C49' O1' Ru2 N8 152.43(5) .
