#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304033.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_4304033
loop_
_publ_author_name
'Wei Huang'
'Gou Masuda'
'Seisuke Maeda'
'Hirofumi Tanaka'
'Takami Hino'
'Takuji Ogawa'
_publ_section_title
;
Syntheses, Crystal Structures, and Spectral Properties of a Series of
3,8-Bisphenyl-1,10-phenanthroline Derivatives: Precursors of
3,8-Bis(4-mercaptophenyl)-1,10-phenanthroline and Its Ruthenium(II) Complex
for Preparing Nanocomposite Junctions with Gold Nanoparticles between 1 μm
Gap Gold Electrodes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              468
_journal_page_last               480
_journal_paper_doi               10.1021/ic701295q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C48 H40 N6 O2 Ru, 3(C3 H6 O), 2(F6 P)'
_chemical_formula_sum            'C57 H58 F12 N6 O5 P2 Ru'
_chemical_formula_weight         1298.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.066(3)
_cell_length_b                   15.451(3)
_cell_length_c                   22.363(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1879
_cell_volume                     5856(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2001)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku Corporation, 2001)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (BRUKER 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24980
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.9598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB, Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.848
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.267
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)²+61.7165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                4192
_reflns_number_total             5117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701295q-file012.cif
_cod_data_source_block           new
_cod_database_code               4304033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.0000 0.29835(6) 0.7500 0.0354(3) Uani 1 2 d S . .
C1 C 0.0580(6) 0.3988(5) 0.8649(4) 0.050(2) Uani 1 1 d . . .
H1 H 0.0686 0.3441 0.8834 0.060 Uiso 1 1 calc R . .
C2 C 0.0735(6) 0.4752(5) 0.9014(4) 0.053(3) Uani 1 1 d . . .
C3 C 0.0594(7) 0.5546(6) 0.8735(5) 0.070(3) Uani 1 1 d . . .
H3 H 0.0695 0.6065 0.8959 0.084 Uiso 1 1 calc R . .
C4 C 0.0303(8) 0.5586(6) 0.8124(5) 0.078(4) Uani 1 1 d . . .
C5 C 0.0152(7) 0.4797(6) 0.7807(4) 0.061(3) Uani 1 1 d . . .
C6 C 0.0138(10) 0.6370(6) 0.7787(5) 0.100(5) Uani 1 1 d . . .
H6 H 0.0233 0.6910 0.7986 0.120 Uiso 1 1 calc R . .
C7 C 0.1025(6) 0.4657(5) 0.9661(4) 0.052(2) Uani 1 1 d . . .
C8 C 0.1538(8) 0.5274(6) 0.9942(5) 0.073(3) Uani 1 1 d . . .
H8 H 0.1689 0.5754 0.9717 0.088 Uiso 1 1 calc R . .
C9 C 0.1829(8) 0.5199(6) 1.0537(5) 0.075(3) Uani 1 1 d . . .
H9 H 0.2182 0.5624 1.0719 0.090 Uiso 1 1 calc R . .
C10 C 0.1612(7) 0.4509(7) 1.0873(5) 0.068(3) Uani 1 1 d . . .
C11 C 0.1111(7) 0.3877(7) 1.0603(5) 0.068(3) Uani 1 1 d . . .
H11 H 0.0965 0.3392 1.0826 0.082 Uiso 1 1 calc R . .
C12 C 0.0832(6) 0.3970(6) 1.0002(5) 0.058(3) Uani 1 1 d . . .
H12 H 0.0490 0.3538 0.9816 0.069 Uiso 1 1 calc R . .
C13 C 0.1792(10) 0.3777(10) 1.1827(6) 0.111(5) Uani 1 1 d . . .
H13A H 0.2044 0.3254 1.1679 0.134 Uiso 1 1 calc R . .
H13B H 0.1220 0.3666 1.1822 0.134 Uiso 1 1 calc R . .
C14 C 0.2173(12) 0.4013(12) 1.2475(6) 0.152(8) Uani 1 1 d . . .
H14A H 0.2713 0.4219 1.2460 0.229 Uiso 1 1 calc R . .
H14B H 0.2182 0.3500 1.2733 0.229 Uiso 1 1 calc R . .
H14C H 0.1862 0.4470 1.2640 0.229 Uiso 1 1 calc R . .
C15 C -0.1633(7) 0.3408(8) 0.7781(6) 0.082(4) Uani 1 1 d . . .
H15 H -0.1615 0.3829 0.7473 0.099 Uiso 1 1 calc R . .
C16 C -0.2325(9) 0.3378(13) 0.8067(9) 0.123(6) Uani 1 1 d . . .
H16 H -0.2790 0.3689 0.7927 0.148 Uiso 1 1 calc R . .
C17 C -0.2261(11) 0.2839(17) 0.8582(10) 0.146(8) Uani 1 1 d . . .
H17 H -0.2684 0.2825 0.8822 0.175 Uiso 1 1 calc R . .
C18 C -0.1608(9) 0.2338(10) 0.8746(6) 0.097(5) Uani 1 1 d . . .
H18 H -0.1588 0.1970 0.9088 0.116 Uiso 1 1 calc R . .
C19 C -0.0967(7) 0.2372(7) 0.8403(4) 0.066(3) Uani 1 1 d . . .
C20 C 0.0238(6) 0.1871(6) 0.6474(4) 0.054(2) Uani 1 1 d . . .
C21 C 0.0072(9) 0.1280(8) 0.6017(5) 0.080(4) Uani 1 1 d . . .
H21 H 0.0457 0.1153 0.5755 0.096 Uiso 1 1 calc R . .
C22 C -0.0646(11) 0.0874(7) 0.5939(6) 0.091(5) Uani 1 1 d . . .
H22 H -0.0766 0.0477 0.5617 0.110 Uiso 1 1 calc R . .
C23 C -0.1176(9) 0.1041(7) 0.6318(6) 0.085(4) Uani 1 1 d . . .
H23 H -0.1667 0.0745 0.6282 0.102 Uiso 1 1 calc R . .
C24 C -0.0996(7) 0.1650(6) 0.6761(4) 0.063(3) Uani 1 1 d . . .
H24 H -0.1385 0.1778 0.7019 0.076 Uiso 1 1 calc R . .
C25 C 0.7185(8) 0.6141(11) 0.0985(6) 0.091(4) Uani 1 1 d . . .
C26 C 0.7013(8) 0.6640(9) 0.0437(6) 0.100(4) Uani 1 1 d . . .
H26A H 0.7327 0.7173 0.0467 0.150 Uiso 1 1 calc R . .
H26B H 0.6451 0.6787 0.0379 0.150 Uiso 1 1 calc R . .
H26C H 0.7145 0.6299 0.0093 0.150 Uiso 1 1 calc R . .
C27 C 0.6804(11) 0.5286(11) 0.0981(8) 0.132(6) Uani 1 1 d . . .
H27A H 0.7010 0.4966 0.1344 0.198 Uiso 1 1 calc R . .
H27B H 0.6916 0.4963 0.0623 0.198 Uiso 1 1 calc R . .
H27C H 0.6232 0.5361 0.0973 0.198 Uiso 1 1 calc R . .
C28 C 0.5380(16) 0.5413(9) 0.2393(9) 0.045(5) Uani 0.50 1 d P . .
C29 C 0.564(2) 0.607(4) 0.2330(13) 0.46(4) Uani 1 1 d . . .
H29A H 0.5652 0.6180 0.1900 0.683 Uiso 1 1 calc R . .
H29B H 0.6182 0.6087 0.2536 0.683 Uiso 1 1 calc R . .
H29C H 0.5322 0.6512 0.2500 0.683 Uiso 1 1 calc R . .
F1 F 0.859(2) 0.157(3) 0.0167(18) 0.102(11) Uani 0.44(4) 1 d P . .
F2 F 0.975(2) 0.0976(15) 0.0392(9) 0.079(10) Uani 0.44(4) 1 d P . .
F3 F 1.0135(10) 0.189(2) 0.1180(9) 0.074(8) Uani 0.44(4) 1 d P . .
F4 F 0.8953(14) 0.2495(12) 0.1026(12) 0.067(8) Uani 0.44(4) 1 d P . .
F5 F 0.9648(5) 0.2336(5) 0.0160(4) 0.123(3) Uani 1 1 d . . .
F6 F 0.8962(5) 0.1178(4) 0.1144(3) 0.090(2) Uani 1 1 d . . .
F1' F 0.871(2) 0.124(3) 0.0220(15) 0.165(18) Uani 0.56(4) 1 d P . .
F2' F 0.9928(18) 0.1079(18) 0.059(2) 0.146(12) Uani 0.56(4) 1 d P . .
F3' F 0.981(2) 0.2344(15) 0.1063(7) 0.113(11) Uani 0.56(4) 1 d P . .
F4' F 0.8644(18) 0.2498(14) 0.062(2) 0.146(13) Uani 0.56(4) 1 d P . .
N1 N 0.0300(5) 0.4004(4) 0.8071(3) 0.0489(19) Uani 1 1 d . . .
N2 N -0.1003(5) 0.2903(6) 0.7901(4) 0.063(2) Uani 1 1 d . . .
N3 N -0.0306(4) 0.2076(4) 0.6853(3) 0.0422(16) Uani 1 1 d . . .
O1 O 0.1920(6) 0.4489(5) 1.1470(4) 0.092(3) Uani 1 1 d . . .
O2 O 0.7596(7) 0.6407(11) 0.1416(5) 0.169(6) Uani 1 1 d . . .
O3 O 0.5878(14) 0.4890(12) 0.2311(7) 0.108(7) Uani 0.50 1 d P . .
P1 P 0.9308(2) 0.17509(17) 0.06548(14) 0.0679(9) Uani 1 1 d . . .
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
_geom_angle_publ_flag
N2 Ru1 N2 173.0(5) 2_556 . ?
N2 Ru1 N3 78.7(3) 2_556 . ?
N2 Ru1 N3 96.5(3) . . ?
N2 Ru1 N3 96.5(3) 2_556 2_556 ?
N2 Ru1 N3 78.7(3) . 2_556 ?
N3 Ru1 N3 93.1(4) . 2_556 ?
N2 Ru1 N1 99.2(4) 2_556 . ?
N2 Ru1 N1 86.2(3) . . ?
N3 Ru1 N1 173.2(3) . . ?
N3 Ru1 N1 93.6(3) 2_556 . ?
N2 Ru1 N1 86.2(3) 2_556 2_556 ?
N2 Ru1 N1 99.2(3) . 2_556 ?
N3 Ru1 N1 93.6(3) . 2_556 ?
N3 Ru1 N1 173.2(3) 2_556 2_556 ?
N1 Ru1 N1 79.8(4) . 2_556 ?
N1 C1 C2 123.9(8) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 117.4(8) . . ?
C3 C2 C7 123.2(8) . . ?
C1 C2 C7 119.4(8) . . ?
C2 C3 C4 120.1(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.2(9) . . ?
C3 C4 C6 125.1(9) . . ?
C5 C4 C6 116.7(9) . . ?
N1 C5 C5 116.6(5) . 2_556 ?
N1 C5 C4 122.7(9) . . ?
C5 C5 C4 120.7(6) 2_556 . ?
C6 C6 C4 122.5(6) 2_556 . ?
C6 C6 H6 118.7 2_556 . ?
C4 C6 H6 118.7 . . ?
C12 C7 C8 117.4(10) . . ?
C12 C7 C2 123.0(9) . . ?
C8 C7 C2 119.6(9) . . ?
C9 C8 C7 121.1(10) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.3(11) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
O1 C10 C9 116.6(11) . . ?
O1 C10 C11 123.6(10) . . ?
C9 C10 C11 119.8(10) . . ?
C12 C11 C10 118.4(10) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C7 C12 C11 122.9(10) . . ?
C7 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
O1 C13 C14 105.7(14) . . ?
O1 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
O1 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 126.1(14) . . ?
N2 C15 H15 117.0 . . ?
C16 C15 H15 117.0 . . ?
C15 C16 C17 113.6(16) . . ?
C15 C16 H16 123.2 . . ?
C17 C16 H16 123.2 . . ?
C18 C17 C16 122.2(15) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 119.4(16) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N2 C19 C18 120.0(12) . . ?
N2 C19 C20 115.0(8) . 2_556 ?
C18 C19 C20 125.0(11) . 2_556 ?
N3 C20 C21 121.3(11) . . ?
N3 C20 C19 112.7(8) . 2_556 ?
C21 C20 C19 126.0(11) . 2_556 ?
C22 C21 C20 120.1(12) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.6(11) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 118.6(13) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N3 C24 C23 124.3(11) . . ?
N3 C24 H24 117.9 . . ?
C23 C24 H24 117.9 . . ?
O2 C25 C26 122.7(16) . . ?
O2 C25 C27 122.0(16) . . ?
C26 C25 C27 115.3(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 O3 107(3) . . ?
C29 C28 C28 116(2) . 2_655 ?
O3 C28 C28 137.3(14) . 2_655 ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 N1 C5 117.6(7) . . ?
C1 N1 Ru1 128.8(6) . . ?
C5 N1 Ru1 113.5(6) . . ?
C15 N2 C19 118.0(10) . . ?
C15 N2 Ru1 125.4(8) . . ?
C19 N2 Ru1 115.7(7) . . ?
C24 N3 C20 116.1(8) . . ?
C24 N3 Ru1 126.4(6) . . ?
C20 N3 Ru1 117.6(6) . . ?
C10 O1 C13 120.4(10) . . ?
F3' P1 F2' 97.3(15) . . ?
F3' P1 F1' 172.0(19) . . ?
F2' P1 F1' 91(2) . . ?
F3' P1 F2 115.9(17) . . ?
F1' P1 F2 72(2) . . ?
F3' P1 F1 151.9(18) . . ?
F2' P1 F1 108(2) . . ?
F2 P1 F1 88(2) . . ?
F3' P1 F6 98.8(7) . . ?
F2' P1 F6 90.2(12) . . ?
F1' P1 F6 82.9(12) . . ?
F2 P1 F6 93.8(7) . . ?
F1 P1 F6 93.2(12) . . ?
F3' P1 F4 57.0(12) . . ?
F2' P1 F4 150.6(16) . . ?
F1' P1 F4 116(2) . . ?
F2 P1 F4 170.1(14) . . ?
F1 P1 F4 100.5(19) . . ?
F6 P1 F4 81.1(9) . . ?
F3' P1 F5 81.2(7) . . ?
F2' P1 F5 90.4(12) . . ?
F1' P1 F5 97.0(12) . . ?
F2 P1 F5 86.7(7) . . ?
F1 P1 F5 86.5(12) . . ?
F6 P1 F5 179.3(5) . . ?
F4 P1 F5 98.4(9) . . ?
F3' P1 F4' 86.2(12) . . ?
F2' P1 F4' 171.9(15) . . ?
F1' P1 F4' 85.9(19) . . ?
F2 P1 F4' 153.8(18) . . ?
F1 P1 F4' 67(2) . . ?
F6 P1 F4' 96.5(10) . . ?
F5 P1 F4' 82.8(10) . . ?
F2' P1 F3 67.8(15) . . ?
F1' P1 F3 155.9(17) . . ?
F2 P1 F3 87.6(13) . . ?
F1 P1 F3 175.9(18) . . ?
F6 P1 F3 86.5(10) . . ?
F4 P1 F3 83.6(9) . . ?
F5 P1 F3 93.8(10) . . ?
F4' P1 F3 116.9(13) . . ?
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 N2 2.028(7) 2_556 ?
Ru1 N2 2.028(7) . ?
Ru1 N3 2.039(7) . ?
Ru1 N3 2.039(7) 2_556 ?
Ru1 N1 2.055(7) . ?
Ru1 N1 2.055(7) 2_556 ?
C1 N1 1.327(11) . ?
C1 C2 1.440(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(12) . ?
C2 C7 1.482(13) . ?
C3 C4 1.399(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(13) . ?
C4 C6 1.437(13) . ?
C5 N1 1.371(11) . ?
C5 C5 1.41(2) 2_556 ?
C6 C6 1.31(2) 2_556 ?
C6 H6 0.9500 . ?
C7 C12 1.369(13) . ?
C7 C8 1.392(14) . ?
C8 C9 1.370(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(14) . ?
C9 H9 0.9500 . ?
C10 O1 1.376(13) . ?
C10 C11 1.387(15) . ?
C11 C12 1.381(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 O1 1.392(16) . ?
C13 C14 1.562(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.330(14) . ?
C15 C16 1.407(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.41(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.37(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.409(15) . ?
C18 H18 0.9500 . ?
C19 N2 1.384(13) . ?
C19 C20 1.464(15) 2_556 ?
C20 N3 1.366(11) . ?
C20 C21 1.375(14) . ?
C20 C19 1.464(15) 2_556 ?
C21 C22 1.370(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.335(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(14) . ?
C23 H23 0.9500 . ?
C24 N3 1.343(12) . ?
C24 H24 0.9500 . ?
C25 O2 1.198(15) . ?
C25 C26 1.448(18) . ?
C25 C27 1.47(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.12(7) . ?
C28 O3 1.20(3) . ?
C28 C28 1.44(6) 2_655 ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
F1 P1 1.57(4) . ?
F2 P1 1.56(2) . ?
F3 P1 1.740(18) . ?
F4 P1 1.581(16) . ?
F5 P1 1.590(7) . ?
F6 P1 1.575(6) . ?
F1' P1 1.54(3) . ?
F2' P1 1.50(2) . ?
F3' P1 1.487(16) . ?
F4' P1 1.612(19) . ?
