#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:20:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179056 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/18/4301808.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_4301808
loop_
_publ_author_name
'Yunhua Xu'
'Torbjörn Åkermark'
'Viktor Gyollai'
'Dapeng Zou'
'Lars Eriksson'
'Lele Duan'
'Rong Zhang'
'Björn Åkermark'
'Licheng Sun'
_publ_contact_author             'Lars Eriksson'
_publ_contact_author_email       lerik@struc.su.se
_publ_section_title
;
A New Dinuclear Ruthenium Complex as an Efficient Water Oxidation Catalyst
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2717
_journal_page_last               2719
_journal_paper_doi               10.1021/ic802052u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C80 H81 F6 N10 O4 P Ru2'
_chemical_formula_weight         1593.66
_chemical_name_common
'An Ru-complex with efficient catalytic properties for water oxidation'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Manual editing of the cif from SHELXL-97'
_cell_angle_alpha                111.345(8)
_cell_angle_beta                 97.635(8)
_cell_angle_gamma                108.915(9)
_cell_formula_units_Z            1
_cell_length_a                   11.7761(11)
_cell_length_b                   12.7699(12)
_cell_length_c                   14.5373(13)
_cell_measurement_reflns_used    6919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.2424
_cell_measurement_theta_min      3.7262
_cell_volume                     1846.5(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
;
_computing_molecular_graphics    'Diamond (Bergerhoff,1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.5467
_diffrn_measured_fraction_theta_full 0.833
_diffrn_measured_fraction_theta_max 0.833
_diffrn_measurement_device_type  'Excalibur-II with Sapphire-III CCD'
_diffrn_measurement_method       'ω scans at different φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source''
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16905
_diffrn_reflns_theta_full        32.32
_diffrn_reflns_theta_max         32.32
_diffrn_reflns_theta_min         3.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.187
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         10966
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                7106
_reflns_number_total             10966
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic802052u_si_003.cif
_cod_data_source_block           r2
_cod_original_cell_volume        1846.5(3)
_cod_database_code               4301808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Ru1 Ru 0.05004(2) 0.10425(2) 0.259790(18) 0.01987(9) Uani 1 1 d U . .
P1 P 0.5000 0.5000 0.0000 0.0437(4) Uani 1 2 d SU . .
F1 F 0.4342(3) 0.5575(3) 0.0816(2) 0.0864(10) Uani 1 1 d U . .
F2 F 0.4171(7) 0.3746(3) -0.0164(3) 0.197(3) Uani 1 1 d U . .
F3 F 0.4065(5) 0.4874(6) -0.0916(3) 0.163(2) Uani 1 1 d U . .
N11 N 0.1489(3) -0.0044(2) 0.2634(2) 0.0251(6) Uani 1 1 d U . .
C12 C 0.2525(3) 0.0335(3) 0.3368(3) 0.0358(9) Uani 1 1 d U . .
H12 H 0.2834 0.1133 0.3884 0.043 Uiso 1 1 calc R . .
C13 C 0.3180(4) -0.0384(4) 0.3417(4) 0.0505(11) Uani 1 1 d U . .
H13 H 0.3895 -0.0072 0.3958 0.061 Uiso 1 1 calc R . .
C14 C 0.2760(5) -0.1554(4) 0.2661(5) 0.0571(13) Uani 1 1 d U . .
C15 C 0.1665(5) -0.1969(4) 0.1899(4) 0.0538(12) Uani 1 1 d U . .
H15 H 0.1341 -0.2766 0.1377 0.065 Uiso 1 1 calc R . .
C16 C 0.1058(4) -0.1221(3) 0.1907(3) 0.0397(9) Uani 1 1 d U . .
H16 H 0.0317 -0.1531 0.1392 0.048 Uiso 1 1 calc R . .
C17 C 0.3442(6) -0.2363(6) 0.2679(6) 0.089(2) Uani 1 1 d U . .
H17A H 0.4323 -0.1866 0.2986 0.134 Uiso 1 1 calc R . .
H17B H 0.3300 -0.2944 0.1988 0.134 Uiso 1 1 calc R . .
H17C H 0.3138 -0.2794 0.3075 0.134 Uiso 1 1 calc R . .
N21 N -0.0962(2) -0.0219(2) 0.28218(19) 0.0216(5) Uani 1 1 d U . .
C22 C -0.0734(3) -0.0547(3) 0.3581(2) 0.0266(7) Uani 1 1 d U . .
H22 H 0.0085 -0.0194 0.3998 0.032 Uiso 1 1 calc R . .
C23 C -0.1620(3) -0.1363(3) 0.3786(3) 0.0273(7) Uani 1 1 d U . .
H23 H -0.1394 -0.1550 0.4325 0.033 Uiso 1 1 calc R . .
C24 C -0.2849(3) -0.1910(3) 0.3193(3) 0.0282(7) Uani 1 1 d U . .
C25 C -0.3103(3) -0.1592(3) 0.2393(3) 0.0359(9) Uani 1 1 d U . .
H25 H -0.3914 -0.1945 0.1962 0.043 Uiso 1 1 calc R . .
C26 C -0.2165(3) -0.0764(3) 0.2237(3) 0.0341(8) Uani 1 1 d U . .
H26 H -0.2367 -0.0565 0.1700 0.041 Uiso 1 1 calc R . .
C27 C -0.3849(3) -0.2803(4) 0.3400(3) 0.0398(9) Uani 1 1 d U . .
H27A H -0.3503 -0.3273 0.3639 0.060 Uiso 1 1 calc R . .
H27B H -0.4519 -0.3345 0.2777 0.060 Uiso 1 1 calc R . .
H27C H -0.4165 -0.2361 0.3916 0.060 Uiso 1 1 calc R . .
N31 N -0.0537(2) 0.2110(2) 0.26190(19) 0.0218(5) Uani 1 1 d U . .
C32 C -0.0391(4) 0.3081(4) 0.3467(3) 0.0373(9) Uani 1 1 d U . .
H32 H 0.0195 0.3285 0.4068 0.045 Uiso 1 1 calc R . .
C33 C -0.1057(4) 0.3799(4) 0.3504(3) 0.0442(10) Uani 1 1 d U . .
H33 H -0.0886 0.4482 0.4115 0.053 Uiso 1 1 calc R . .
C34 C -0.1960(4) 0.3527(4) 0.2664(3) 0.0355(8) Uani 1 1 d U . .
C35 C -0.2119(4) 0.2521(4) 0.1792(3) 0.0396(9) Uani 1 1 d U . .
H35 H -0.2718 0.2293 0.1189 0.048 Uiso 1 1 calc R . .
C36 C -0.1424(4) 0.1848(4) 0.1784(3) 0.0372(9) Uani 1 1 d U . .
H36 H -0.1569 0.1175 0.1173 0.045 Uiso 1 1 calc R . .
C37 C -0.2716(4) 0.4281(4) 0.2670(4) 0.0510(11) Uani 1 1 d U . .
H37A H -0.2902 0.4550 0.3318 0.077 Uiso 1 1 calc R . .
H37B H -0.3482 0.3790 0.2122 0.077 Uiso 1 1 calc R . .
H37C H -0.2244 0.4983 0.2574 0.077 Uiso 1 1 calc R . .
N41 N 0.1915(2) 0.2232(2) 0.2450(2) 0.0219(5) Uani 1 1 d U . .
C42 C 0.2806(3) 0.3171(3) 0.3305(3) 0.0249(7) Uani 1 1 d U . .
C43 C 0.3837(3) 0.3997(3) 0.3228(3) 0.0381(9) Uani 1 1 d U . .
H43 H 0.4459 0.4623 0.3818 0.046 Uiso 1 1 calc R . .
C44 C 0.3937(4) 0.3886(4) 0.2271(4) 0.0445(10) Uani 1 1 d U . .
H44 H 0.4622 0.4449 0.2209 0.053 Uiso 1 1 calc R . .
C45 C 0.3010(4) 0.2926(4) 0.1387(3) 0.0412(9) Uani 1 1 d U . .
H45 H 0.3067 0.2844 0.0735 0.049 Uiso 1 1 calc R . .
C46 C 0.2009(3) 0.2104(3) 0.1505(3) 0.0271(7) Uani 1 1 d U . .
C47 C 0.2533(3) 0.3186(3) 0.4300(2) 0.0279(7) Uani 1 1 d U . .
O48 O 0.3270(2) 0.4029(2) 0.51155(19) 0.0426(7) Uani 1 1 d U . .
O49 O 0.1529(2) 0.2298(2) 0.42012(16) 0.0260(5) Uani 1 1 d U . .
C51 C -0.0864(3) -0.0698(3) 0.0315(2) 0.0308(7) Uani 0.50 1 d PU . .
H51 H -0.1463 -0.1193 0.0505 0.037 Uiso 0.50 1 calc PR . .
N51 N -0.0864(3) -0.0698(3) 0.0315(2) 0.0308(7) Uani 0.50 1 d PU . .
C52 C 0.0109(3) 0.0344(3) 0.1059(2) 0.0309(7) Uani 0.50 1 d PU . .
N52 N 0.0109(3) 0.0344(3) 0.1059(2) 0.0309(7) Uani 0.50 1 d PU . .
C53 C 0.0955(3) 0.1005(3) 0.0697(2) 0.0295(7) Uani 1 1 d U . .
C101 C -0.1827(5) 0.2671(5) 0.5362(4) 0.0614(13) Uani 1 1 d DU . .
C102 C -0.2463(5) 0.1552(4) 0.4529(5) 0.0732(16) Uani 1 1 d U . .
H102 H -0.2168 0.0937 0.4428 0.088 Uiso 1 1 calc R . .
C103 C -0.3532(5) 0.1329(5) 0.3840(6) 0.087(2) Uani 1 1 d U . .
H103 H -0.3938 0.0567 0.3272 0.104 Uiso 1 1 calc R . .
C104 C -0.4016(5) 0.2199(5) 0.3969(6) 0.0799(18) Uani 1 1 d U . .
H104 H -0.4735 0.2044 0.3497 0.096 Uiso 1 1 calc R . .
C105 C -0.3394(5) 0.3316(4) 0.4828(5) 0.0674(15) Uani 1 1 d U . .
H105 H -0.3712 0.3916 0.4939 0.081 Uiso 1 1 calc R . .
C106 C -0.2319(5) 0.3563(4) 0.5522(4) 0.0616(13) Uani 1 1 d U . .
H106 H -0.1919 0.4320 0.6095 0.074 Uiso 1 1 calc R . .
C107 C -0.0640(5) 0.2931(6) 0.6088(5) 0.0785(16) Uani 1 1 d DU . .
H10A H -0.0706 0.2209 0.6182 0.118 Uiso 1 1 calc R . .
H10B H -0.0496 0.3592 0.6740 0.118 Uiso 1 1 calc R . .
H10C H 0.0045 0.3159 0.5809 0.118 Uiso 1 1 calc R . .
C201 C -0.4901(10) 0.0317(9) -0.0331(7) 0.086(3) Uani 0.50 1 d PGDU . 1
C202 C -0.4518(7) -0.0626(8) -0.0408(6) 0.075(4) Uani 0.50 1 d PGU . 1
C203 C -0.4868(7) -0.1283(7) 0.0162(6) 0.078(3) Uani 0.50 1 d PGU . 1
C204 C -0.5601(7) -0.0997(9) 0.0809(6) 0.075(4) Uani 0.50 1 d PGU . 1
C205 C -0.5983(7) -0.0055(9) 0.0886(6) 0.084(4) Uani 0.50 1 d PGU . 1
C206 C -0.5634(9) 0.0602(8) 0.0316(7) 0.085(4) Uani 0.50 1 d PGU . 1
C207 C -0.443(2) 0.1062(19) -0.0911(17) 0.144(9) Uani 0.50 1 d PDU . 1
C301 C -0.0349(8) -0.4682(8) -0.0534(7) 0.048(2) Uani 0.50 1 d PGDU . 2
C302 C -0.0994(9) -0.4938(8) 0.0146(8) 0.065(4) Uani 0.50 1 d PGU . 2
C303 C -0.0563(15) -0.5415(8) 0.0770(7) 0.091(5) Uani 0.50 1 d PGU . 2
C304 C 0.0513(15) -0.5635(8) 0.0716(9) 0.099(5) Uani 0.50 1 d PGU . 2
C305 C 0.1157(10) -0.5379(8) 0.0036(10) 0.087(4) Uani 0.50 1 d PGU . 2
C306 C 0.0726(7) -0.4903(8) -0.0589(8) 0.055(3) Uani 0.50 1 d PGU . 2
C307 C -0.0791(14) -0.4125(11) -0.1194(10) 0.098(5) Uani 0.50 1 d PDU . 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'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
N41 Ru1 C52 79.48(12) . . ?
N41 Ru1 N11 91.69(11) . . ?
C52 Ru1 N11 90.69(12) . . ?
N41 Ru1 N21 177.26(10) . . ?
C52 Ru1 N21 102.84(12) . . ?
N11 Ru1 N21 86.85(10) . . ?
N41 Ru1 N31 90.80(10) . . ?
C52 Ru1 N31 91.53(12) . . ?
N11 Ru1 N31 176.92(10) . . ?
N21 Ru1 N31 90.59(10) . . ?
N41 Ru1 O49 78.53(10) . . ?
C52 Ru1 O49 158.02(11) . . ?
N11 Ru1 O49 89.70(10) . . ?
N21 Ru1 O49 99.13(9) . . ?
N31 Ru1 O49 89.03(9) . . ?
F2 P1 F2 180.0(4) 2_665 . ?
F2 P1 F3 89.3(4) 2_665 2_665 ?
F2 P1 F3 90.7(4) . 2_665 ?
F2 P1 F3 90.7(4) 2_665 . ?
F2 P1 F3 89.3(4) . . ?
F3 P1 F3 180.000(1) 2_665 . ?
F2 P1 F1 90.3(2) 2_665 . ?
F2 P1 F1 89.7(2) . . ?
F3 P1 F1 86.18(19) 2_665 . ?
F3 P1 F1 93.82(19) . . ?
F2 P1 F1 89.7(2) 2_665 2_665 ?
F2 P1 F1 90.3(2) . 2_665 ?
F3 P1 F1 93.82(19) 2_665 2_665 ?
F3 P1 F1 86.18(18) . 2_665 ?
F1 P1 F1 180.00(17) . 2_665 ?
C12 N11 C16 116.0(3) . . ?
C12 N11 Ru1 123.4(2) . . ?
C16 N11 Ru1 120.5(3) . . ?
N11 C12 C13 124.2(4) . . ?
N11 C12 H12 117.9 . . ?
C13 C12 H12 117.9 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 117.1(4) . . ?
C13 C14 C17 121.1(5) . . ?
C15 C14 C17 121.8(5) . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N11 C16 C15 122.8(4) . . ?
N11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 N21 C26 115.2(3) . . ?
C22 N21 Ru1 120.3(2) . . ?
C26 N21 Ru1 124.5(2) . . ?
N21 C22 C23 124.6(3) . . ?
N21 C22 H22 117.7 . . ?
C23 C22 H22 117.7 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 116.3(3) . . ?
C23 C24 C27 121.5(3) . . ?
C25 C24 C27 122.2(3) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
N21 C26 C25 123.5(3) . . ?
N21 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 N31 C36 114.8(3) . . ?
C32 N31 Ru1 122.6(2) . . ?
C36 N31 Ru1 122.6(2) . . ?
N31 C32 C33 123.9(3) . . ?
N31 C32 H32 118.1 . . ?
C33 C32 H32 118.1 . . ?
C34 C33 C32 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 115.0(3) . . ?
C33 C34 C37 123.1(4) . . ?
C35 C34 C37 121.9(4) . . ?
C36 C35 C34 121.8(4) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
N31 C36 C35 123.2(3) . . ?
N31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 N41 C42 120.6(3) . . ?
C46 N41 Ru1 120.0(2) . . ?
C42 N41 Ru1 119.4(2) . . ?
N41 C42 C43 120.9(3) . . ?
N41 C42 C47 113.3(3) . . ?
C43 C42 C47 125.8(3) . . ?
C44 C43 C42 119.2(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 118.6(4) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
N41 C46 C45 120.8(3) . . ?
N41 C46 C53 111.0(3) . . ?
C45 C46 C53 128.2(3) . . ?
O48 C47 O49 126.1(3) . . ?
O48 C47 C42 117.9(3) . . ?
O49 C47 C42 116.0(3) . . ?
C47 O49 Ru1 112.75(19) . . ?
C53 C51 C52 120.2(3) 2 . ?
C53 C51 H51 119.9 2 . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 115.4(3) . . ?
C51 C52 Ru1 129.8(3) . . ?
C53 C52 Ru1 114.8(2) . . ?
N51 C53 C51 0.0(5) 2 2 ?
N51 C53 C52 124.4(3) 2 . ?
C51 C53 C52 124.4(3) 2 . ?
N51 C53 C46 120.9(3) 2 . ?
C51 C53 C46 120.9(3) 2 . ?
C52 C53 C46 114.7(3) . . ?
C102 C101 C106 118.5(5) . . ?
C102 C101 C107 120.7(5) . . ?
C106 C101 C107 120.7(5) . . ?
C101 C102 C103 120.7(5) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 H102 119.7 . . ?
C104 C103 C102 121.8(5) . . ?
C104 C103 H103 119.1 . . ?
C102 C103 H103 119.1 . . ?
C103 C104 C105 117.4(6) . . ?
C103 C104 H104 121.3 . . ?
C105 C104 H104 121.3 . . ?
C106 C105 C104 121.8(5) . . ?
C106 C105 H105 119.1 . . ?
C104 C105 H105 119.1 . . ?
C105 C106 C101 119.7(5) . . ?
C105 C106 H106 120.1 . . ?
C101 C106 H106 120.1 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C203 C201 C204 63.6(8) 2_455 2_455 ?
C203 C201 C202 63.3(10) 2_455 2_455 ?
C204 C201 C202 126.3(16) 2_455 2_455 ?
C203 C201 C202 172.8(13) 2_455 . ?
C204 C201 C202 116.0(15) 2_455 . ?
C202 C201 C202 115.7(7) 2_455 . ?
C203 C201 C206 59.9(11) 2_455 . ?
C204 C201 C206 123.6(15) 2_455 . ?
C202 C201 C206 8.0(7) 2_455 . ?
C202 C201 C206 120.0 . . ?
C203 C201 C205 122.6(10) 2_455 2_455 ?
C204 C201 C205 59.5(7) 2_455 2_455 ?
C202 C201 C205 164.5(17) 2_455 2_455 ?
C202 C201 C205 56.4(11) . 2_455 ?
C206 C201 C205 172.5(11) . 2_455 ?
C203 C201 C201 121.7(16) 2_455 2_455 ?
C204 C201 C201 165(2) 2_455 2_455 ?
C202 C201 C201 59.0(8) 2_455 2_455 ?
C202 C201 C201 56.7(7) . 2_455 ?
C206 C201 C201 63.7(7) . 2_455 ?
C205 C201 C201 111.6(17) 2_455 2_455 ?
C203 C201 C206 166.6(17) 2_455 2_455 ?
C204 C201 C206 115.2(14) 2_455 2_455 ?
C202 C201 C206 114.4(10) 2_455 2_455 ?
C202 C201 C206 6.2(6) . 2_455 ?
C206 C201 C206 119.5(6) . 2_455 ?
C205 C201 C206 56.1(8) 2_455 2_455 ?
C201 C201 C206 55.8(9) 2_455 2_455 ?
C203 C201 C207 61.9(10) 2_455 . ?
C204 C201 C207 4.0(11) 2_455 . ?
C202 C201 C207 125.0(12) 2_455 . ?
C202 C201 C207 118.1(12) . . ?
C206 C201 C207 121.7(12) . . ?
C205 C201 C207 61.8(10) 2_455 . ?
C201 C201 C207 168.8(17) 2_455 . ?
C206 C201 C207 117.8(11) 2_455 . ?
C206 C202 C205 100(5) 2_455 2_455 ?
C206 C202 C201 96(4) 2_455 2_455 ?
C205 C202 C201 126.3(17) 2_455 2_455 ?
C206 C202 C203 72(5) 2_455 . ?
C205 C202 C203 172.1(13) 2_455 . ?
C201 C202 C203 56.2(7) 2_455 . ?
C206 C202 C201 123(5) 2_455 . ?
C205 C202 C201 64.0(12) 2_455 . ?
C201 C202 C201 64.3(7) 2_455 . ?
C203 C202 C201 120.0 . . ?
C201 C203 C206 63.6(7) 2_455 2_455 ?
C201 C203 C202 60.6(6) 2_455 . ?
C206 C203 C202 7.9(8) 2_455 . ?
C201 C203 C204 59.9(6) 2_455 . ?
C206 C203 C204 123.6(7) 2_455 . ?
C202 C203 C204 120.0 . . ?
C201 C203 C207 66.5(8) 2_455 2_455 ?
C206 C203 C207 130.0(13) 2_455 2_455 ?
C202 C203 C207 126.9(9) . 2_455 ?
C204 C203 C207 7.5(10) . 2_455 ?
C207 C204 C201 148(9) 2_455 2_455 ?
C207 C204 C205 130(8) 2_455 . ?
C201 C204 C205 64.0(7) 2_455 . ?
C207 C204 C203 106(8) 2_455 . ?
C201 C204 C203 56.4(7) 2_455 . ?
C205 C204 C203 120.0 . . ?
C202 C205 C204 116.0(7) 2_455 . ?
C202 C205 C206 7.9(8) 2_455 . ?
C204 C205 C206 120.0 . . ?
C202 C205 C201 59.5(6) 2_455 2_455 ?
C204 C205 C201 56.4(6) . 2_455 ?
C206 C205 C201 64.0(6) . 2_455 ?
C202 C205 C207 120.6(11) 2_455 2_455 ?
C204 C205 C207 5.8(9) . 2_455 ?
C206 C205 C207 125.1(8) . 2_455 ?
C201 C205 C207 61.2(8) 2_455 2_455 ?
C202 C206 C203 100(6) 2_455 2_455 ?
C202 C206 C205 72(6) 2_455 . ?
C203 C206 C205 172.1(12) 2_455 . ?
C202 C206 C201 76(6) 2_455 . ?
C203 C206 C201 56.4(12) 2_455 . ?
C205 C206 C201 120.0 . . ?
C202 C206 C201 50(4) 2_455 2_455 ?
C203 C206 C201 115.2(15) 2_455 2_455 ?
C205 C206 C201 59.9(5) . 2_455 ?
C201 C206 C201 60.5(5) . 2_455 ?
C204 C207 C203 67(7) 2_455 2_455 ?
C204 C207 C201 28(7) 2_455 . ?
C203 C207 C201 51.5(9) 2_455 . ?
C204 C207 C205 45(7) 2_455 2_455 ?
C203 C207 C205 107.7(11) 2_455 2_455 ?
C201 C207 C205 57.0(8) . 2_455 ?
C304 C301 C303 98.6(15) 2_545 2_545 ?
C304 C301 C305 87.1(14) 2_545 2_545 ?
C303 C301 C305 164.9(18) 2_545 2_545 ?
C304 C301 C302 113.7(19) 2_545 . ?
C303 C301 C302 144.9(10) 2_545 . ?
C305 C301 C302 26.5(9) 2_545 . ?
C304 C301 C306 124.9(19) 2_545 . ?
C303 C301 C306 26.2(9) 2_545 . ?
C305 C301 C306 145.5(10) 2_545 . ?
C302 C301 C306 120.0 . . ?
C304 C301 C307 12.1(16) 2_545 . ?
C303 C301 C307 94.0(9) 2_545 . ?
C305 C301 C307 94.2(9) 2_545 . ?
C302 C301 C307 120.3(9) . . ?
C306 C301 C307 119.7(9) . . ?
C304 C301 C302 144.4(18) 2_545 2_545 ?
C303 C301 C302 47.7(5) 2_545 2_545 ?
C305 C301 C302 122.8(8) 2_545 2_545 ?
C302 C301 C302 97.6(8) . 2_545 ?
C306 C301 C302 22.7(8) . 2_545 ?
C307 C301 C302 141.6(9) . 2_545 ?
C304 C301 C306 131.3(17) 2_545 2_545 ?
C303 C301 C306 125.1(9) 2_545 2_545 ?
C305 C301 C306 45.3(4) 2_545 2_545 ?
C302 C301 C306 19.9(8) . 2_545 ?
C306 C301 C306 100.5(8) . 2_545 ?
C307 C301 C306 139.5(9) . 2_545 ?
C302 C301 C306 78.0(4) 2_545 2_545 ?
C305 C302 C306 156(3) 2_545 2_545 ?
C305 C302 C303 167(2) 2_545 . ?
C306 C302 C303 10.4(13) 2_545 . ?
C305 C302 C301 66.3(14) 2_545 . ?
C306 C302 C301 123.9(15) 2_545 . ?
C303 C302 C301 120.0 . . ?
C305 C302 C304 47.2(10) 2_545 2_545 ?
C306 C302 C304 140.8(17) 2_545 2_545 ?
C303 C302 C304 138.5(6) . 2_545 ?
C301 C302 C304 19.1(5) . 2_545 ?
C305 C302 C301 144.4(17) 2_545 2_545 ?
C306 C302 C301 42.1(12) 2_545 2_545 ?
C303 C302 C301 37.8(4) . 2_545 ?
C301 C302 C301 82.4(4) . 2_545 ?
C304 C302 C301 100.6(7) 2_545 2_545 ?
C306 C303 C301 98.6(19) 2_545 2_545 ?
C306 C303 C302 13.4(17) 2_545 . ?
C301 C303 C302 94.5(5) 2_545 . ?
C306 C303 C304 124.9(18) 2_545 . ?
C301 C303 C304 26.2(4) 2_545 . ?
C302 C303 C304 120.0 . . ?
C306 C303 C307 147(2) 2_545 2_545 ?
C301 C303 C307 50.2(8) 2_545 2_545 ?
C302 C303 C307 144.7(7) . 2_545 ?
C304 C303 C307 24.9(7) . 2_545 ?
C306 C303 C305 9.3(13) 2_545 2_545 ?
C301 C303 C305 95.8(6) 2_545 2_545 ?
C302 C303 C305 4.1(6) . 2_545 ?
C304 C303 C305 121.7(4) . 2_545 ?
C307 C303 C305 146.0(8) 2_545 2_545 ?
C301 C304 C307 160(2) 2_545 2_545 ?
C301 C304 C305 66.3(14) 2_545 . ?
C307 C304 C305 124.2(19) 2_545 . ?
C301 C304 C303 55.1(15) 2_545 . ?
C307 C304 C303 115.5(19) 2_545 . ?
C305 C304 C303 120.0 . . ?
C301 C304 C302 47.2(12) 2_545 2_545 ?
C307 C304 C302 142(2) 2_545 2_545 ?
C305 C304 C302 19.1(4) . 2_545 ?
C303 C304 C302 101.3(4) . 2_545 ?
C301 C304 C306 38.9(13) 2_545 2_545 ?
C307 C304 C306 130.6(19) 2_545 2_545 ?
C305 C304 C306 104.2(4) . 2_545 ?
C303 C304 C306 16.3(4) . 2_545 ?
C302 C304 C306 85.3(4) 2_545 2_545 ?
C302 C305 C301 87(2) 2_545 2_545 ?
C302 C305 C304 114(2) 2_545 . ?
C301 C305 C304 26.5(4) 2_545 . ?
C302 C305 C306 13.4(18) 2_545 . ?
C301 C305 C306 94.1(5) 2_545 . ?
C304 C305 C306 120.0 . . ?
C302 C305 C303 9.3(15) 2_545 2_545 ?
C301 C305 C303 91.9(6) 2_545 2_545 ?
C304 C305 C303 118.2(4) . 2_545 ?
C306 C305 C303 4.1(6) . 2_545 ?
C303 C306 C302 156(3) 2_545 2_545 ?
C303 C306 C305 166.6(19) 2_545 . ?
C302 C306 C305 10.4(11) 2_545 . ?
C303 C306 C301 55.1(13) 2_545 . ?
C302 C306 C301 115.2(14) 2_545 . ?
C305 C306 C301 120.0 . . ?
C303 C306 C304 38.9(9) 2_545 2_545 ?
C302 C306 C304 129.6(14) 2_545 2_545 ?
C305 C306 C304 135.6(5) . 2_545 ?
C301 C306 C304 16.3(5) . 2_545 ?
C303 C306 C301 131.3(16) 2_545 2_545 ?
C302 C306 C301 36.2(10) 2_545 2_545 ?
C305 C306 C301 40.7(4) . 2_545 ?
C301 C306 C301 79.5(4) . 2_545 ?
C304 C306 C301 95.0(6) 2_545 2_545 ?
C304 C307 C301 8.1(10) 2_545 . ?
C304 C307 C303 39.5(9) 2_545 2_545 ?
C301 C307 C303 35.7(5) . 2_545 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N41 1.955(3) . ?
Ru1 C52 2.005(3) . ?
Ru1 N11 2.090(3) . ?
Ru1 N21 2.097(3) . ?
Ru1 N31 2.100(3) . ?
Ru1 O49 2.177(2) . ?
P1 F2 1.490(4) 2_665 ?
P1 F2 1.490(4) . ?
P1 F3 1.534(3) 2_665 ?
P1 F3 1.534(3) . ?
P1 F1 1.589(3) . ?
P1 F1 1.589(3) 2_665 ?
N11 C12 1.325(4) . ?
N11 C16 1.356(4) . ?
C12 C13 1.391(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(7) . ?
C14 C17 1.505(6) . ?
C15 C16 1.364(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N21 C22 1.340(4) . ?
N21 C26 1.351(4) . ?
C22 C23 1.367(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(5) . ?
C24 C27 1.500(5) . ?
C25 C26 1.369(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
N31 C32 1.333(4) . ?
N31 C36 1.348(4) . ?
C32 C33 1.379(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.360(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(5) . ?
C34 C37 1.507(5) . ?
C35 C36 1.365(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
N41 C46 1.347(4) . ?
N41 C42 1.354(4) . ?
C42 C43 1.375(5) . ?
C42 C47 1.518(5) . ?
C43 C44 1.372(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.399(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9300 . ?
C46 C53 1.474(5) . ?
C47 O48 1.229(4) . ?
C47 O49 1.293(4) . ?
C51 C53 1.357(4) 2 ?
C51 C52 1.374(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.378(5) . ?
C53 N51 1.357(4) 2 ?
C53 C51 1.357(4) 2 ?
C101 C102 1.369(7) . ?
C101 C106 1.399(7) . ?
C101 C107 1.493(6) . ?
C102 C103 1.377(9) . ?
C102 H102 0.9300 . ?
C103 C104 1.372(7) . ?
C103 H103 0.9300 . ?
C104 C105 1.383(8) . ?
C104 H104 0.9300 . ?
C105 C106 1.375(8) . ?
C105 H105 0.9300 . ?
C106 H106 0.9300 . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
C201 C203 1.29(2) 2_455 ?
C201 C204 1.343(14) 2_455 ?
C201 C202 1.356(19) 2_455 ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 C205 1.45(2) 2_455 ?
C201 C201 1.462(15) 2_455 ?
C201 C206 1.51(2) 2_455 ?
C201 C207 1.514(9) . ?
C202 C206 0.19(2) 2_455 ?
C202 C205 1.343(18) 2_455 ?
C202 C201 1.356(15) 2_455 ?
C202 C203 1.3900 . ?
C203 C201 1.293(17) 2_455 ?
C203 C206 1.343(19) 2_455 ?
C203 C204 1.3900 . ?
C203 C207 1.46(2) 2_455 ?
C204 C207 0.20(2) 2_455 ?
C204 C201 1.343(14) 2_455 ?
C204 C205 1.3900 . ?
C205 C202 1.343(19) 2_455 ?
C205 C206 1.3900 . ?
C205 C201 1.450(15) 2_455 ?
C205 C207 1.52(3) 2_455 ?
C206 C202 0.195(18) 2_455 ?
C206 C203 1.343(19) 2_455 ?
C206 C201 1.506(18) 2_455 ?
C207 C204 0.20(2) 2_455 ?
C207 C203 1.46(2) 2_455 ?
C207 C205 1.52(3) 2_455 ?
C301 C304 0.621(10) 2_545 ?
C301 C303 1.154(15) 2_545 ?
C301 C305 1.275(15) 2_545 ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 C307 1.518(8) . ?
C301 C302 1.875(13) 2_545 ?
C301 C306 1.952(13) 2_545 ?
C302 C305 0.62(2) 2_545 ?
C302 C306 0.80(2) 2_545 ?
C302 C303 1.3900 . ?
C302 C304 1.735(16) 2_545 ?
C302 C301 1.875(14) 2_545 ?
C303 C306 0.62(2) 2_545 ?
C303 C301 1.154(16) 2_545 ?
C303 C304 1.3900 . ?
C303 C307 1.97(2) 2_545 ?
C303 C305 2.00(2) 2_545 ?
C304 C301 0.621(9) 2_545 ?
C304 C307 0.920(12) 2_545 ?
C304 C305 1.3900 . ?
C304 C302 1.74(2) 2_545 ?
C304 C306 1.82(3) 2_545 ?
C305 C302 0.621(17) 2_545 ?
C305 C301 1.275(16) 2_545 ?
C305 C306 1.3900 . ?
C305 C303 2.00(2) 2_545 ?
C306 C303 0.621(19) 2_545 ?
C306 C302 0.80(2) 2_545 ?
C306 C304 1.818(16) 2_545 ?
C306 C301 1.952(13) 2_545 ?
C307 C304 0.920(12) 2_545 ?
C307 C303 1.970(16) 2_545 ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N41 Ru1 N11 C12 63.4(3) . . . . ?
C52 Ru1 N11 C12 142.9(3) . . . . ?
N21 Ru1 N11 C12 -114.2(3) . . . . ?
N31 Ru1 N11 C12 -80.6(19) . . . . ?
O49 Ru1 N11 C12 -15.1(3) . . . . ?
N41 Ru1 N11 C16 -119.2(3) . . . . ?
C52 Ru1 N11 C16 -39.7(3) . . . . ?
N21 Ru1 N11 C16 63.1(3) . . . . ?
N31 Ru1 N11 C16 96.8(19) . . . . ?
O49 Ru1 N11 C16 162.3(3) . . . . ?
C16 N11 C12 C13 1.1(5) . . . . ?
Ru1 N11 C12 C13 178.6(3) . . . . ?
N11 C12 C13 C14 1.1(6) . . . . ?
C12 C13 C14 C15 -2.1(6) . . . . ?
C12 C13 C14 C17 179.7(4) . . . . ?
C13 C14 C15 C16 1.1(7) . . . . ?
C17 C14 C15 C16 179.3(4) . . . . ?
C12 N11 C16 C15 -2.2(6) . . . . ?
Ru1 N11 C16 C15 -179.8(3) . . . . ?
C14 C15 C16 N11 1.1(7) . . . . ?
N41 Ru1 N21 C22 -8(2) . . . . ?
C52 Ru1 N21 C22 140.2(3) . . . . ?
N11 Ru1 N21 C22 50.2(3) . . . . ?
N31 Ru1 N21 C22 -128.1(3) . . . . ?
O49 Ru1 N21 C22 -39.0(3) . . . . ?
N41 Ru1 N21 C26 173(2) . . . . ?
C52 Ru1 N21 C26 -39.2(3) . . . . ?
N11 Ru1 N21 C26 -129.2(3) . . . . ?
N31 Ru1 N21 C26 52.5(3) . . . . ?
O49 Ru1 N21 C26 141.6(3) . . . . ?
C26 N21 C22 C23 -0.3(5) . . . . ?
Ru1 N21 C22 C23 -179.7(3) . . . . ?
N21 C22 C23 C24 -0.2(5) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C22 C23 C24 C27 -179.5(3) . . . . ?
C23 C24 C25 C26 -1.1(6) . . . . ?
C27 C24 C25 C26 179.4(4) . . . . ?
C22 N21 C26 C25 0.1(5) . . . . ?
Ru1 N21 C26 C25 179.5(3) . . . . ?
C24 C25 C26 N21 0.6(6) . . . . ?
N41 Ru1 N31 C32 -81.7(3) . . . . ?
C52 Ru1 N31 C32 -161.2(3) . . . . ?
N11 Ru1 N31 C32 62(2) . . . . ?
N21 Ru1 N31 C32 96.0(3) . . . . ?
O49 Ru1 N31 C32 -3.2(3) . . . . ?
N41 Ru1 N31 C36 100.1(3) . . . . ?
C52 Ru1 N31 C36 20.6(3) . . . . ?
N11 Ru1 N31 C36 -115.8(19) . . . . ?
N21 Ru1 N31 C36 -82.2(3) . . . . ?
O49 Ru1 N31 C36 178.6(3) . . . . ?
C36 N31 C32 C33 -1.7(5) . . . . ?
Ru1 N31 C32 C33 180.0(3) . . . . ?
N31 C32 C33 C34 2.4(7) . . . . ?
C32 C33 C34 C35 -1.7(6) . . . . ?
C32 C33 C34 C37 179.7(4) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C37 C34 C35 C36 179.2(4) . . . . ?
C32 N31 C36 C35 0.5(5) . . . . ?
Ru1 N31 C36 C35 178.8(3) . . . . ?
C34 C35 C36 N31 0.0(6) . . . . ?
C52 Ru1 N41 C46 0.6(3) . . . . ?
N11 Ru1 N41 C46 91.0(3) . . . . ?
N21 Ru1 N41 C46 149(2) . . . . ?
N31 Ru1 N41 C46 -90.8(3) . . . . ?
O49 Ru1 N41 C46 -179.6(3) . . . . ?
C52 Ru1 N41 C42 -178.4(3) . . . . ?
N11 Ru1 N41 C42 -88.0(3) . . . . ?
N21 Ru1 N41 C42 -30(2) . . . . ?
N31 Ru1 N41 C42 90.2(3) . . . . ?
O49 Ru1 N41 C42 1.4(2) . . . . ?
C46 N41 C42 C43 -1.4(5) . . . . ?
Ru1 N41 C42 C43 177.5(3) . . . . ?
C46 N41 C42 C47 178.8(3) . . . . ?
Ru1 N41 C42 C47 -2.2(4) . . . . ?
N41 C42 C43 C44 2.2(5) . . . . ?
C47 C42 C43 C44 -178.1(3) . . . . ?
C42 C43 C44 C45 -1.3(6) . . . . ?
C43 C44 C45 C46 -0.2(6) . . . . ?
C42 N41 C46 C45 -0.2(5) . . . . ?
Ru1 N41 C46 C45 -179.2(3) . . . . ?
C42 N41 C46 C53 178.6(3) . . . . ?
Ru1 N41 C46 C53 -0.4(4) . . . . ?
C44 C45 C46 N41 1.0(6) . . . . ?
C44 C45 C46 C53 -177.5(4) . . . . ?
N41 C42 C47 O48 -177.7(3) . . . . ?
C43 C42 C47 O48 2.6(5) . . . . ?
N41 C42 C47 O49 2.0(4) . . . . ?
C43 C42 C47 O49 -177.8(3) . . . . ?
O48 C47 O49 Ru1 178.7(3) . . . . ?
C42 C47 O49 Ru1 -0.9(3) . . . . ?
N41 Ru1 O49 C47 -0.2(2) . . . . ?
C52 Ru1 O49 C47 0.5(4) . . . . ?
N11 Ru1 O49 C47 91.6(2) . . . . ?
N21 Ru1 O49 C47 178.4(2) . . . . ?
N31 Ru1 O49 C47 -91.2(2) . . . . ?
C53 C51 C52 C53 -0.9(6) 2 . . . ?
C53 C51 C52 Ru1 179.9(3) 2 . . . ?
N41 Ru1 C52 C51 178.5(3) . . . . ?
N11 Ru1 C52 C51 86.9(3) . . . . ?
N21 Ru1 C52 C51 0.0(3) . . . . ?
N31 Ru1 C52 C51 -90.9(3) . . . . ?
O49 Ru1 C52 C51 177.9(3) . . . . ?
N41 Ru1 C52 C53 -0.7(3) . . . . ?
N11 Ru1 C52 C53 -92.3(3) . . . . ?
N21 Ru1 C52 C53 -179.2(2) . . . . ?
N31 Ru1 C52 C53 89.8(3) . . . . ?
O49 Ru1 C52 C53 -1.4(5) . . . . ?
C51 C52 C53 N51 0.9(6) . . . 2 ?
Ru1 C52 C53 N51 -179.7(3) . . . 2 ?
C51 C52 C53 C51 0.9(6) . . . 2 ?
Ru1 C52 C53 C51 -179.7(3) . . . 2 ?
C51 C52 C53 C46 -178.7(3) . . . . ?
Ru1 C52 C53 C46 0.7(4) . . . . ?
N41 C46 C53 N51 -179.8(3) . . . 2 ?
C45 C46 C53 N51 -1.2(6) . . . 2 ?
N41 C46 C53 C51 -179.8(3) . . . 2 ?
C45 C46 C53 C51 -1.2(6) . . . 2 ?
N41 C46 C53 C52 -0.2(4) . . . . ?
C45 C46 C53 C52 178.4(4) . . . . ?
C106 C101 C102 C103 2.7(8) . . . . ?
C107 C101 C102 C103 -177.6(5) . . . . ?
C101 C102 C103 C104 -1.3(9) . . . . ?
C102 C103 C104 C105 -0.6(9) . . . . ?
C103 C104 C105 C106 1.2(9) . . . . ?
C104 C105 C106 C101 0.2(8) . . . . ?
C102 C101 C106 C105 -2.1(7) . . . . ?
C107 C101 C106 C105 178.1(5) . . . . ?
C203 C201 C202 C206 0(10) 2_455 . . 2_455 ?
C204 C201 C202 C206 85(5) 2_455 . . 2_455 ?
C202 C201 C202 C206 -80(5) 2_455 . . 2_455 ?
C206 C201 C202 C206 -87(5) . . . 2_455 ?
C205 C201 C202 C206 85(5) 2_455 . . 2_455 ?
C201 C201 C202 C206 -80(5) 2_455 . . 2_455 ?
C207 C201 C202 C206 89(5) . . . 2_455 ?
C203 C201 C202 C205 -85(9) 2_455 . . 2_455 ?
C204 C201 C202 C205 0.0(6) 2_455 . . 2_455 ?
C202 C201 C202 C205 -164.6(19) 2_455 . . 2_455 ?
C206 C201 C202 C205 -172.3(13) . . . 2_455 ?
C201 C201 C202 C205 -164.6(19) 2_455 . . 2_455 ?
C206 C201 C202 C205 -85(5) 2_455 . . 2_455 ?
C207 C201 C202 C205 3.8(12) . . . 2_455 ?
C203 C201 C202 C201 80(9) 2_455 . . 2_455 ?
C204 C201 C202 C201 165(2) 2_455 . . 2_455 ?
C202 C201 C202 C201 0.0(4) 2_455 . . 2_455 ?
C206 C201 C202 C201 -7.6(7) . . . 2_455 ?
C205 C201 C202 C201 164.6(19) 2_455 . . 2_455 ?
C206 C201 C202 C201 80(5) 2_455 . . 2_455 ?
C207 C201 C202 C201 168.4(19) . . . 2_455 ?
C203 C201 C202 C203 87(9) 2_455 . . . ?
C204 C201 C202 C203 172.3(16) 2_455 . . . ?
C202 C201 C202 C203 7.6(8) 2_455 . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C205 C201 C202 C203 172.3(13) 2_455 . . . ?
C201 C201 C202 C203 7.6(7) 2_455 . . . ?
C206 C201 C202 C203 87(5) 2_455 . . . ?
C207 C201 C202 C203 176.1(15) . . . . ?
C206 C202 C203 C201 110(5) 2_455 . . 2_455 ?
C205 C202 C203 C201 110(8) 2_455 . . 2_455 ?
C201 C202 C203 C201 -8.3(7) . . . 2_455 ?
C205 C202 C203 C206 0(5) 2_455 . . 2_455 ?
C201 C202 C203 C206 -110(5) 2_455 . . 2_455 ?
C201 C202 C203 C206 -119(5) . . . 2_455 ?
C206 C202 C203 C204 119(5) 2_455 . . . ?
C205 C202 C203 C204 119(8) 2_455 . . . ?
C201 C202 C203 C204 8.3(7) 2_455 . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C206 C202 C203 C207 115(5) 2_455 . . 2_455 ?
C205 C202 C203 C207 115(8) 2_455 . . 2_455 ?
C201 C202 C203 C207 4.8(18) 2_455 . . 2_455 ?
C201 C202 C203 C207 -3.5(16) . . . 2_455 ?
C201 C203 C204 C207 -150(9) 2_455 . . 2_455 ?
C206 C203 C204 C207 -150(9) 2_455 . . 2_455 ?
C202 C203 C204 C207 -158(9) . . . 2_455 ?
C206 C203 C204 C201 0.0(5) 2_455 . . 2_455 ?
C202 C203 C204 C201 -8.3(8) . . . 2_455 ?
C207 C203 C204 C201 150(9) 2_455 . . 2_455 ?
C201 C203 C204 C205 8.3(8) 2_455 . . . ?
C206 C203 C204 C205 8.3(9) 2_455 . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C207 C203 C204 C205 158(9) 2_455 . . . ?
C207 C204 C205 C202 145(11) 2_455 . . 2_455 ?
C201 C204 C205 C202 0.0(4) 2_455 . . 2_455 ?
C203 C204 C205 C202 -7.7(8) . . . 2_455 ?
C207 C204 C205 C206 152(11) 2_455 . . . ?
C201 C204 C205 C206 7.7(7) 2_455 . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C207 C204 C205 C201 145(11) 2_455 . . 2_455 ?
C203 C204 C205 C201 -7.7(7) . . . 2_455 ?
C201 C204 C205 C207 -145(11) 2_455 . . 2_455 ?
C203 C204 C205 C207 -152(11) . . . 2_455 ?
C204 C205 C206 C202 -61(5) . . . 2_455 ?
C201 C205 C206 C202 -54(5) 2_455 . . 2_455 ?
C207 C205 C206 C202 -58(5) 2_455 . . 2_455 ?
C202 C205 C206 C203 0(5) 2_455 . . 2_455 ?
C204 C205 C206 C203 -61(8) . . . 2_455 ?
C201 C205 C206 C203 -54(8) 2_455 . . 2_455 ?
C207 C205 C206 C203 -58(9) 2_455 . . 2_455 ?
C202 C205 C206 C201 61(5) 2_455 . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C201 C205 C206 C201 7.2(6) 2_455 . . . ?
C207 C205 C206 C201 3.3(15) 2_455 . . . ?
C202 C205 C206 C201 54(5) 2_455 . . 2_455 ?
C204 C205 C206 C201 -7.2(6) . . . 2_455 ?
C207 C205 C206 C201 -3.9(16) 2_455 . . 2_455 ?
C203 C201 C206 C202 -112(6) 2_455 . . 2_455 ?
C204 C201 C206 C202 -112(6) 2_455 . . 2_455 ?
C202 C201 C206 C202 59(5) . . . 2_455 ?
C205 C201 C206 C202 0(8) 2_455 . . 2_455 ?
C201 C201 C206 C202 52(5) 2_455 . . 2_455 ?
C206 C201 C206 C202 52(5) 2_455 . . 2_455 ?
C207 C201 C206 C202 -117(5) . . . 2_455 ?
C204 C201 C206 C203 0.0(6) 2_455 . . 2_455 ?
C202 C201 C206 C203 112(6) 2_455 . . 2_455 ?
C202 C201 C206 C203 171.7(15) . . . 2_455 ?
C205 C201 C206 C203 112(8) 2_455 . . 2_455 ?
C201 C201 C206 C203 165(2) 2_455 . . 2_455 ?
C206 C201 C206 C203 164.5(19) 2_455 . . 2_455 ?
C207 C201 C206 C203 -4.3(13) . . . 2_455 ?
C203 C201 C206 C205 -171.7(15) 2_455 . . . ?
C204 C201 C206 C205 -171.7(17) 2_455 . . . ?
C202 C201 C206 C205 -59(5) 2_455 . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C205 C201 C206 C205 -59(8) 2_455 . . . ?
C201 C201 C206 C205 -7.1(6) 2_455 . . . ?
C206 C201 C206 C205 -7.1(7) 2_455 . . . ?
C207 C201 C206 C205 -175.9(16) . . . . ?
C203 C201 C206 C201 -165(2) 2_455 . . 2_455 ?
C204 C201 C206 C201 -165(2) 2_455 . . 2_455 ?
C202 C201 C206 C201 -52(5) 2_455 . . 2_455 ?
C202 C201 C206 C201 7.1(6) . . . 2_455 ?
C205 C201 C206 C201 -52(8) 2_455 . . 2_455 ?
C206 C201 C206 C201 0.0(4) 2_455 . . 2_455 ?
C207 C201 C206 C201 -168.8(19) . . . 2_455 ?
C203 C201 C207 C204 114(15) 2_455 . . 2_455 ?
C202 C201 C207 C204 109(15) 2_455 . . 2_455 ?
C202 C201 C207 C204 -58(15) . . . 2_455 ?
C206 C201 C207 C204 118(15) . . . 2_455 ?
C205 C201 C207 C204 -54(15) 2_455 . . 2_455 ?
C201 C201 C207 C204 2(16) 2_455 . . 2_455 ?
C206 C201 C207 C204 -51(15) 2_455 . . 2_455 ?
C204 C201 C207 C203 -114(15) 2_455 . . 2_455 ?
C202 C201 C207 C203 -4.6(12) 2_455 . . 2_455 ?
C202 C201 C207 C203 -171.8(14) . . . 2_455 ?
C206 C201 C207 C203 4.2(13) . . . 2_455 ?
C205 C201 C207 C203 -168.2(18) 2_455 . . 2_455 ?
C201 C201 C207 C203 -112(8) 2_455 . . 2_455 ?
C206 C201 C207 C203 -164.8(19) 2_455 . . 2_455 ?
C203 C201 C207 C205 168.2(18) 2_455 . . 2_455 ?
C204 C201 C207 C205 54(15) 2_455 . . 2_455 ?
C202 C201 C207 C205 164(2) 2_455 . . 2_455 ?
C202 C201 C207 C205 -3.6(11) . . . 2_455 ?
C206 C201 C207 C205 172.4(13) . . . 2_455 ?
C201 C201 C207 C205 56(8) 2_455 . . 2_455 ?
C206 C201 C207 C205 3.4(10) 2_455 . . 2_455 ?
C304 C301 C302 C305 0.0(13) 2_545 . . 2_545 ?
C303 C301 C302 C305 155(4) 2_545 . . 2_545 ?
C306 C301 C302 C305 167(2) . . . 2_545 ?
C307 C301 C302 C305 -11.3(19) . . . 2_545 ?
C302 C301 C302 C305 163(3) 2_545 . . 2_545 ?
C306 C301 C302 C305 155(4) 2_545 . . 2_545 ?
C304 C301 C302 C306 -155(4) 2_545 . . 2_545 ?
C303 C301 C302 C306 0(2) 2_545 . . 2_545 ?
C305 C301 C302 C306 -155(4) 2_545 . . 2_545 ?
C306 C301 C302 C306 11.4(16) . . . 2_545 ?
C307 C301 C302 C306 -167(2) . . . 2_545 ?
C302 C301 C302 C306 7.3(15) 2_545 . . 2_545 ?
C304 C301 C302 C303 -167(2) 2_545 . . . ?
C303 C301 C302 C303 -11.4(17) 2_545 . . . ?
C305 C301 C302 C303 -167(2) 2_545 . . . ?
C306 C301 C302 C303 0.0 . . . . ?
C307 C301 C302 C303 -178.1(9) . . . . ?
C302 C301 C302 C303 -4.0(5) 2_545 . . . ?
C306 C301 C302 C303 -11.4(16) 2_545 . . . ?
C303 C301 C302 C304 155(4) 2_545 . . 2_545 ?
C305 C301 C302 C304 0.0(13) 2_545 . . 2_545 ?
C306 C301 C302 C304 167(2) . . . 2_545 ?
C307 C301 C302 C304 -11.3(18) . . . 2_545 ?
C302 C301 C302 C304 163(3) 2_545 . . 2_545 ?
C306 C301 C302 C304 155(4) 2_545 . . 2_545 ?
C304 C301 C302 C301 -163(3) 2_545 . . 2_545 ?
C303 C301 C302 C301 -7.3(14) 2_545 . . 2_545 ?
C305 C301 C302 C301 -163(3) 2_545 . . 2_545 ?
C306 C301 C302 C301 4.0(5) . . . 2_545 ?
C307 C301 C302 C301 -174.1(12) . . . 2_545 ?
C302 C301 C302 C301 0.0(3) 2_545 . . 2_545 ?
C306 C301 C302 C301 -7.3(13) 2_545 . . 2_545 ?
C305 C302 C303 C306 0(8) 2_545 . . 2_545 ?
C301 C302 C303 C306 115(8) . . . 2_545 ?
C304 C302 C303 C306 109(9) 2_545 . . 2_545 ?
C301 C302 C303 C306 109(9) 2_545 . . 2_545 ?
C305 C302 C303 C301 -109(7) 2_545 . . 2_545 ?
C306 C302 C303 C301 -109(9) 2_545 . . 2_545 ?
C301 C302 C303 C301 6.5(8) . . . 2_545 ?
C304 C302 C303 C301 0.0(8) 2_545 . . 2_545 ?
C305 C302 C303 C304 -115(7) 2_545 . . . ?
C306 C302 C303 C304 -115(8) 2_545 . . . ?
C301 C302 C303 C304 0.0 . . . . ?
C304 C302 C303 C304 -6.5(12) 2_545 . . . ?
C301 C302 C303 C304 -6.5(8) 2_545 . . . ?
C305 C302 C303 C307 -111(7) 2_545 . . 2_545 ?
C306 C302 C303 C307 -111(9) 2_545 . . 2_545 ?
C301 C302 C303 C307 4.4(10) . . . 2_545 ?
C304 C302 C303 C307 -2.2(17) 2_545 . . 2_545 ?
C301 C302 C303 C307 -2.2(11) 2_545 . . 2_545 ?
C306 C302 C303 C305 0(8) 2_545 . . 2_545 ?
C301 C302 C303 C305 115(7) . . . 2_545 ?
C304 C302 C303 C305 109(7) 2_545 . . 2_545 ?
C301 C302 C303 C305 109(7) 2_545 . . 2_545 ?
C306 C303 C304 C301 0.0(12) 2_545 . . 2_545 ?
C302 C303 C304 C301 14.8(19) . . . 2_545 ?
C307 C303 C304 C301 -159(3) 2_545 . . 2_545 ?
C305 C303 C304 C301 10.4(13) 2_545 . . 2_545 ?
C306 C303 C304 C307 159(3) 2_545 . . 2_545 ?
C301 C303 C304 C307 159(3) 2_545 . . 2_545 ?
C302 C303 C304 C307 174.0(14) . . . 2_545 ?
C305 C303 C304 C307 169.6(15) 2_545 . . 2_545 ?
C306 C303 C304 C305 -15(2) 2_545 . . . ?
C301 C303 C304 C305 -14.8(19) 2_545 . . . ?
C302 C303 C304 C305 0.0 . . . . ?
C307 C303 C304 C305 -174.0(13) 2_545 . . . ?
C305 C303 C304 C305 -4.4(8) 2_545 . . . ?
C306 C303 C304 C302 -10(2) 2_545 . . 2_545 ?
C301 C303 C304 C302 -10.4(14) 2_545 . . 2_545 ?
C302 C303 C304 C302 4.4(6) . . . 2_545 ?
C307 C303 C304 C302 -169.6(16) 2_545 . . 2_545 ?
C305 C303 C304 C302 0.0(8) 2_545 . . 2_545 ?
C301 C303 C304 C306 0.0(12) 2_545 . . 2_545 ?
C302 C303 C304 C306 15(2) . . . 2_545 ?
C307 C303 C304 C306 -159(3) 2_545 . . 2_545 ?
C305 C303 C304 C306 10.4(17) 2_545 . . 2_545 ?
C301 C304 C305 C302 0.0(10) 2_545 . . 2_545 ?
C307 C304 C305 C302 -160(3) 2_545 . . 2_545 ?
C303 C304 C305 C302 13.3(18) . . . 2_545 ?
C306 C304 C305 C302 9.0(16) 2_545 . . 2_545 ?
C307 C304 C305 C301 -160(3) 2_545 . . 2_545 ?
C303 C304 C305 C301 13.3(17) . . . 2_545 ?
C302 C304 C305 C301 0.0(10) 2_545 . . 2_545 ?
C306 C304 C305 C301 9.0(12) 2_545 . . 2_545 ?
C301 C304 C305 C306 -13.3(17) 2_545 . . . ?
C307 C304 C305 C306 -173.5(15) 2_545 . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C302 C304 C305 C306 -13.3(18) 2_545 . . . ?
C306 C304 C305 C306 -4.2(7) 2_545 . . . ?
C301 C304 C305 C303 -9.0(13) 2_545 . . 2_545 ?
C307 C304 C305 C303 -169.2(15) 2_545 . . 2_545 ?
C303 C304 C305 C303 4.2(7) . . . 2_545 ?
C302 C304 C305 C303 -9.0(13) 2_545 . . 2_545 ?
C306 C304 C305 C303 0.0(8) 2_545 . . 2_545 ?
C302 C305 C306 C303 0(8) 2_545 . . 2_545 ?
C301 C305 C306 C303 59(6) 2_545 . . 2_545 ?
C304 C305 C306 C303 65(6) . . . 2_545 ?
C301 C305 C306 C302 59(7) 2_545 . . 2_545 ?
C304 C305 C306 C302 65(8) . . . 2_545 ?
C303 C305 C306 C302 0(8) 2_545 . . 2_545 ?
C302 C305 C306 C301 -65(8) 2_545 . . . ?
C301 C305 C306 C301 -5.9(7) 2_545 . . . ?
C304 C305 C306 C301 0.0 . . . . ?
C303 C305 C306 C301 -65(6) 2_545 . . . ?
C302 C305 C306 C304 -59(8) 2_545 . . 2_545 ?
C301 C305 C306 C304 0.0(7) 2_545 . . 2_545 ?
C304 C305 C306 C304 5.9(11) . . . 2_545 ?
C303 C305 C306 C304 -59(5) 2_545 . . 2_545 ?
C302 C305 C306 C301 -59(7) 2_545 . . 2_545 ?
C304 C305 C306 C301 5.9(7) . . . 2_545 ?
C303 C305 C306 C301 -59(6) 2_545 . . 2_545 ?
C304 C301 C306 C303 0.0(14) 2_545 . . 2_545 ?
C305 C301 C306 C303 -155(4) 2_545 . . 2_545 ?
C302 C301 C306 C303 -165(2) . . . 2_545 ?
C307 C301 C306 C303 12.9(19) . . . 2_545 ?
C302 C301 C306 C303 -155(3) 2_545 . . 2_545 ?
C306 C301 C306 C303 -161(3) 2_545 . . 2_545 ?
C304 C301 C306 C302 155(4) 2_545 . . 2_545 ?
C303 C301 C306 C302 155(3) 2_545 . . 2_545 ?
C305 C301 C306 C302 0.0(18) 2_545 . . 2_545 ?
C302 C301 C306 C302 -10.4(13) . . . 2_545 ?
C307 C301 C306 C302 167.7(18) . . . 2_545 ?
C306 C301 C306 C302 -6.5(12) 2_545 . . 2_545 ?
C304 C301 C306 C305 165(3) 2_545 . . . ?
C303 C301 C306 C305 165(2) 2_545 . . . ?
C305 C301 C306 C305 10.4(17) 2_545 . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C307 C301 C306 C305 178.1(9) . . . . ?
C302 C301 C306 C305 10.4(13) 2_545 . . . ?
C306 C301 C306 C305 3.9(6) 2_545 . . . ?
C303 C301 C306 C304 0.0(14) 2_545 . . 2_545 ?
C305 C301 C306 C304 -155(4) 2_545 . . 2_545 ?
C302 C301 C306 C304 -165(3) . . . 2_545 ?
C307 C301 C306 C304 13(2) . . . 2_545 ?
C302 C301 C306 C304 -155(4) 2_545 . . 2_545 ?
C306 C301 C306 C304 -161(3) 2_545 . . 2_545 ?
C304 C301 C306 C301 161(3) 2_545 . . 2_545 ?
C303 C301 C306 C301 161(3) 2_545 . . 2_545 ?
C305 C301 C306 C301 6.5(14) 2_545 . . 2_545 ?
C302 C301 C306 C301 -3.9(5) . . . 2_545 ?
C307 C301 C306 C301 174.2(12) . . . 2_545 ?
C302 C301 C306 C301 6.5(10) 2_545 . . 2_545 ?
C306 C301 C306 C301 0.0(3) 2_545 . . 2_545 ?
C303 C301 C307 C304 -113(8) 2_545 . . 2_545 ?
C305 C301 C307 C304 54(7) 2_545 . . 2_545 ?
C302 C301 C307 C304 59(7) . . . 2_545 ?
C306 C301 C307 C304 -119(7) . . . 2_545 ?
C302 C301 C307 C304 -111(8) 2_545 . . 2_545 ?
C306 C301 C307 C304 52(7) 2_545 . . 2_545 ?
C304 C301 C307 C303 113(8) 2_545 . . 2_545 ?
C305 C301 C307 C303 167.4(19) 2_545 . . 2_545 ?
C302 C301 C307 C303 172.4(14) . . . 2_545 ?
C306 C301 C307 C303 -5.7(8) . . . 2_545 ?
C302 C301 C307 C303 1.9(7) 2_545 . . 2_545 ?
C306 C301 C307 C303 166(2) 2_545 . . 2_545 ?
