#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304031.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_4304031
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         'C46 H36 N6 O2 Ru, 2(B F4), 2(H2 O)'
_chemical_formula_sum            'C46 H40 B2 F8 N6 O4 Ru'
_chemical_formula_weight         1015.53
_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           SHELXL-97
_cell_angle_alpha                81.88(3)
_cell_angle_beta                 84.83(3)
_cell_angle_gamma                82.76(3)
_cell_formula_units_Z            2
_cell_length_a                   12.017(2)
_cell_length_b                   13.253(3)
_cell_length_c                   13.795(3)
_cell_measurement_reflns_used    9516
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1243
_cell_volume                     2151.8(8)
_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      153(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.8762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB, Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         7449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0614
_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)+(0.0307P)²+10.9652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                6958
_reflns_number_total             7449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701295q-file005.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304031
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 0.19938(3) 0.28927(3) 0.68506(2) 0.01932(12) Uani 1 1 d . . .
B1 B 0.1975(5) 0.7182(4) 0.0796(4) 0.0319(12) Uani 1 1 d . . .
B2 B 0.3991(5) 0.6456(5) 0.6119(5) 0.0413(15) Uani 1 1 d . . .
C1 C 0.1666(4) 0.1886(4) 0.8989(3) 0.0248(9) Uani 1 1 d . . .
H1 H 0.1482 0.2561 0.9158 0.030 Uiso 1 1 calc R . .
C2 C 0.1633(4) 0.1053(3) 0.9748(3) 0.0255(9) Uani 1 1 d . . .
C3 C 0.1865(4) 0.0070(4) 0.9495(3) 0.0318(11) Uani 1 1 d . . .
H3 H 0.1831 -0.0505 0.9988 0.038 Uiso 1 1 calc R . .
C4 C 0.2151(4) -0.0079(4) 0.8509(3) 0.0311(10) Uani 1 1 d . . .
C5 C 0.2403(5) -0.1064(4) 0.8170(4) 0.0417(13) Uani 1 1 d . . .
H5 H 0.2335 -0.1667 0.8624 0.050 Uiso 1 1 calc R . .
C6 C 0.2734(5) -0.1154(4) 0.7225(4) 0.0408(13) Uani 1 1 d . . .
H6 H 0.2898 -0.1818 0.7027 0.049 Uiso 1 1 calc R . .
C7 C 0.2845(4) -0.0267(3) 0.6509(4) 0.0316(11) Uani 1 1 d . . .
C8 C 0.3234(4) -0.0305(4) 0.5528(3) 0.0305(10) Uani 1 1 d . . .
H8 H 0.3455 -0.0950 0.5301 0.037 Uiso 1 1 calc R . .
C9 C 0.3301(4) 0.0592(3) 0.4883(3) 0.0273(10) Uani 1 1 d . . .
C10 C 0.2973(4) 0.1524(3) 0.5251(3) 0.0259(9) Uani 1 1 d . . .
H10 H 0.3016 0.2139 0.4810 0.031 Uiso 1 1 calc R . .
C11 C 0.2552(4) 0.0707(3) 0.6813(3) 0.0253(9) Uani 1 1 d . . .
C12 C 0.2208(4) 0.0806(3) 0.7817(3) 0.0261(10) Uani 1 1 d . . .
C13 C 0.1362(4) 0.1250(3) 1.0781(3) 0.0274(10) Uani 1 1 d . . .
C14 C 0.1724(4) 0.2102(4) 1.1111(4) 0.0336(11) Uani 1 1 d . . .
H14 H 0.2100 0.2580 1.0661 0.040 Uiso 1 1 calc R . .
C15 C 0.1535(4) 0.2248(4) 1.2094(3) 0.0339(11) Uani 1 1 d . . .
H15 H 0.1791 0.2817 1.2318 0.041 Uiso 1 1 calc R . .
C16 C 0.0974(4) 0.1562(4) 1.2736(3) 0.0315(10) Uani 1 1 d . . .
C17 C 0.0580(4) 0.0738(4) 1.2419(4) 0.0367(12) Uani 1 1 d . . .
H17 H 0.0167 0.0282 1.2863 0.044 Uiso 1 1 calc R . .
C18 C 0.0797(4) 0.0585(4) 1.1432(4) 0.0352(11) Uani 1 1 d . . .
H18 H 0.0547 0.0010 1.1213 0.042 Uiso 1 1 calc R . .
C19 C 0.0420(5) 0.0988(4) 1.4389(4) 0.0431(13) Uani 1 1 d . . .
H19A H -0.0370 0.0955 1.4286 0.065 Uiso 1 1 calc R . .
H19B H 0.0477 0.1149 1.5053 0.065 Uiso 1 1 calc R . .
H19C H 0.0855 0.0324 1.4310 0.065 Uiso 1 1 calc R . .
C20 C 0.3670(4) 0.0601(3) 0.3821(3) 0.0261(9) Uani 1 1 d . . .
C21 C 0.3451(5) -0.0186(4) 0.3316(4) 0.0366(12) Uani 1 1 d . . .
H21 H 0.3114 -0.0754 0.3666 0.044 Uiso 1 1 calc R . .
C22 C 0.3714(5) -0.0158(4) 0.2323(4) 0.0441(14) Uani 1 1 d . . .
H22 H 0.3546 -0.0696 0.1992 0.053 Uiso 1 1 calc R . .
C23 C 0.4222(4) 0.0654(4) 0.1807(4) 0.0384(12) Uani 1 1 d . . .
C24 C 0.4485(5) 0.1435(4) 0.2293(4) 0.0415(12) Uani 1 1 d . . .
H24 H 0.4864 0.1980 0.1949 0.050 Uiso 1 1 calc R . .
C25 C 0.4181(4) 0.1400(4) 0.3294(4) 0.0346(11) Uani 1 1 d . . .
H25 H 0.4330 0.1946 0.3623 0.042 Uiso 1 1 calc R . .
C26 C 0.4900(7) 0.1473(5) 0.0236(4) 0.067(2) Uani 1 1 d . . .
H26A H 0.4358 0.2091 0.0235 0.101 Uiso 1 1 calc R . .
H26B H 0.5081 0.1320 -0.0438 0.101 Uiso 1 1 calc R . .
H26C H 0.5588 0.1588 0.0516 0.101 Uiso 1 1 calc R . .
C27 C -0.0344(4) 0.2210(3) 0.6952(3) 0.0257(9) Uani 1 1 d . . .
H27 H -0.0179 0.1868 0.7584 0.031 Uiso 1 1 calc R . .
C28 C -0.1382(4) 0.2139(4) 0.6620(3) 0.0293(10) Uani 1 1 d . . .
H28 H -0.1912 0.1754 0.7012 0.035 Uiso 1 1 calc R . .
C29 C -0.1626(4) 0.2641(4) 0.5707(3) 0.0306(10) Uani 1 1 d . . .
H29 H -0.2331 0.2604 0.5461 0.037 Uiso 1 1 calc R . .
C30 C -0.0847(4) 0.3194(3) 0.5153(3) 0.0268(10) Uani 1 1 d . . .
H30 H -0.1012 0.3548 0.4525 0.032 Uiso 1 1 calc R . .
C31 C 0.0185(4) 0.3231(3) 0.5520(3) 0.0215(9) Uani 1 1 d . . .
C32 C 0.1094(4) 0.3791(3) 0.4991(3) 0.0223(9) Uani 1 1 d . . .
C33 C 0.1070(4) 0.4226(4) 0.4019(3) 0.0310(10) Uani 1 1 d . . .
H33 H 0.0437 0.4197 0.3661 0.037 Uiso 1 1 calc R . .
C34 C 0.1983(4) 0.4704(4) 0.3574(4) 0.0348(11) Uani 1 1 d . . .
H34 H 0.1988 0.5002 0.2905 0.042 Uiso 1 1 calc R . .
C35 C 0.2878(4) 0.4741(4) 0.4114(4) 0.0332(11) Uani 1 1 d . . .
H35 H 0.3506 0.5072 0.3823 0.040 Uiso 1 1 calc R . .
C36 C 0.2864(4) 0.4297(3) 0.5077(3) 0.0272(10) Uani 1 1 d . . .
H36 H 0.3489 0.4330 0.5443 0.033 Uiso 1 1 calc R . .
C37 C 0.0403(4) 0.4431(3) 0.7905(3) 0.0253(9) Uani 1 1 d . . .
H37 H -0.0183 0.4128 0.7677 0.030 Uiso 1 1 calc R . .
C38 C 0.0120(4) 0.5222(4) 0.8467(4) 0.0363(12) Uani 1 1 d . . .
H38 H -0.0647 0.5438 0.8638 0.044 Uiso 1 1 calc R . .
C39 C 0.0953(5) 0.5694(4) 0.8776(4) 0.0481(14) Uani 1 1 d . . .
H39 H 0.0771 0.6259 0.9138 0.058 Uiso 1 1 calc R . .
C40 C 0.2064(5) 0.5328(5) 0.8551(5) 0.0495(15) Uani 1 1 d . . .
H40 H 0.2655 0.5634 0.8766 0.059 Uiso 1 1 calc R . .
C41 C 0.2309(4) 0.4506(4) 0.8006(3) 0.0295(10) Uani 1 1 d . . .
C42 C 0.3447(4) 0.4010(4) 0.7786(4) 0.0323(11) Uani 1 1 d . . .
C43 C 0.4404(5) 0.4282(5) 0.8119(5) 0.0506(15) Uani 1 1 d . . .
H43 H 0.4351 0.4832 0.8500 0.061 Uiso 1 1 calc R . .
C44 C 0.5436(5) 0.3751(5) 0.7896(5) 0.0509(15) Uani 1 1 d . . .
H44 H 0.6098 0.3920 0.8133 0.061 Uiso 1 1 calc R . .
C45 C 0.5491(4) 0.2980(5) 0.7330(4) 0.0455(14) Uani 1 1 d . . .
H45 H 0.6196 0.2612 0.7163 0.055 Uiso 1 1 calc R . .
C46 C 0.4524(4) 0.2735(4) 0.7002(4) 0.0380(12) Uani 1 1 d . . .
H46 H 0.4578 0.2202 0.6601 0.046 Uiso 1 1 calc R . .
F1 F 0.1978(3) 0.6332(3) 0.1505(2) 0.0503(8) Uani 1 1 d . . .
F2 F 0.2424(3) 0.7955(3) 0.1160(2) 0.0562(9) Uani 1 1 d . . .
F3 F 0.2670(3) 0.6914(3) -0.0014(2) 0.0569(9) Uani 1 1 d . . .
F4 F 0.0918(3) 0.7498(3) 0.0527(3) 0.0731(12) Uani 1 1 d . . .
F5 F 0.4218(4) 0.7242(3) 0.5386(3) 0.0660(10) Uani 1 1 d . . .
F6 F 0.4381(3) 0.6633(3) 0.6989(3) 0.0613(10) Uani 1 1 d . . .
F7 F 0.2846(3) 0.6424(3) 0.6248(3) 0.0691(11) Uani 1 1 d . . .
F8 F 0.4509(3) 0.5536(3) 0.5866(3) 0.0623(10) Uani 1 1 d . . .
N1 N 0.1944(3) 0.1779(3) 0.8043(3) 0.0228(8) Uani 1 1 d . . .
N2 N 0.2605(3) 0.1605(3) 0.6175(3) 0.0243(8) Uani 1 1 d . . .
N3 N 0.0438(3) 0.2738(3) 0.6425(3) 0.0206(7) Uani 1 1 d . . .
N4 N 0.1993(3) 0.3817(3) 0.5519(3) 0.0212(7) Uani 1 1 d . . .
N5 N 0.1477(3) 0.4074(3) 0.7667(2) 0.0212(7) Uani 1 1 d . . .
N6 N 0.3506(3) 0.3224(3) 0.7231(3) 0.0253(8) Uani 1 1 d . . .
O1 O 0.0849(3) 0.1758(3) 1.3695(2) 0.0413(9) Uani 1 1 d . . .
O2 O 0.4423(4) 0.0626(3) 0.0816(3) 0.0572(12) Uani 1 1 d . . .
O3 O 0.322(2) 0.4378(15) 0.0732(16) 0.416(10) Uani 1 1 d . . .
H3A H 0.3620 0.3873 0.1025 0.624 Uiso 1 1 d R . .
H3B H 0.2820 0.4594 0.1219 0.624 Uiso 1 1 d R . .
O4 O 0.525(2) 0.3805(15) 0.0836(16) 0.416(10) Uani 1 1 d . . .
H4A H 0.5621 0.3678 0.1341 0.624 Uiso 1 1 d R . .
H4B H 0.5587 0.3735 0.0278 0.624 Uiso 1 1 d R . .
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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 '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'
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
N1 Ru1 N6 89.65(14) . . ?
N1 Ru1 N3 95.46(14) . . ?
N6 Ru1 N3 173.47(14) . . ?
N1 Ru1 N5 93.89(14) . . ?
N6 Ru1 N5 78.86(14) . . ?
N3 Ru1 N5 96.70(14) . . ?
N1 Ru1 N4 170.22(14) . . ?
N6 Ru1 N4 96.43(14) . . ?
N3 Ru1 N4 79.07(14) . . ?
N5 Ru1 N4 94.79(14) . . ?
N1 Ru1 N2 80.17(14) . . ?
N6 Ru1 N2 97.48(15) . . ?
N3 Ru1 N2 87.41(14) . . ?
N5 Ru1 N2 173.10(14) . . ?
N4 Ru1 N2 91.42(14) . . ?
F4 B1 F1 110.5(5) . . ?
F4 B1 F2 111.1(5) . . ?
F1 B1 F2 109.1(4) . . ?
F4 B1 F3 109.9(4) . . ?
F1 B1 F3 108.3(4) . . ?
F2 B1 F3 107.8(4) . . ?
F8 B2 F7 109.6(5) . . ?
F8 B2 F5 110.1(5) . . ?
F7 B2 F5 109.0(5) . . ?
F8 B2 F6 109.4(5) . . ?
F7 B2 F6 109.1(5) . . ?
F5 B2 F6 109.6(5) . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.0(4) . . ?
C3 C2 C13 122.2(4) . . ?
C1 C2 C13 119.8(4) . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C12 117.1(4) . . ?
C3 C4 C5 124.6(4) . . ?
C12 C4 C5 118.3(4) . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 121.5(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C11 117.6(4) . . ?
C8 C7 C6 124.4(4) . . ?
C11 C7 C6 118.0(4) . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 117.8(4) . . ?
C8 C9 C20 123.0(4) . . ?
C10 C9 C20 119.2(4) . . ?
N2 C10 C9 124.3(4) . . ?
N2 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
N2 C11 C7 122.5(4) . . ?
N2 C11 C12 116.9(4) . . ?
C7 C11 C12 120.7(4) . . ?
N1 C12 C4 123.7(4) . . ?
N1 C12 C11 116.5(4) . . ?
C4 C12 C11 119.8(4) . . ?
C18 C13 C14 119.0(4) . . ?
C18 C13 C2 120.5(4) . . ?
C14 C13 C2 120.4(4) . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 O1 115.2(4) . . ?
C15 C16 C17 121.1(4) . . ?
O1 C16 C17 123.7(4) . . ?
C16 C17 C18 119.0(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 121.1(5) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 117.7(4) . . ?
C25 C20 C9 121.7(4) . . ?
C21 C20 C9 120.5(4) . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.9(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
O2 C23 C22 115.5(5) . . ?
O2 C23 C24 124.4(5) . . ?
C22 C23 C24 120.1(5) . . ?
C23 C24 C25 118.7(5) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C20 C25 C24 122.1(5) . . ?
C20 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 123.2(4) . . ?
N3 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C29 C28 C27 118.4(4) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
N3 C31 C30 121.4(4) . . ?
N3 C31 C32 114.2(4) . . ?
C30 C31 C32 124.4(4) . . ?
N4 C32 C33 121.6(4) . . ?
N4 C32 C31 115.1(4) . . ?
C33 C32 C31 123.3(4) . . ?
C32 C33 C34 119.1(4) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
N4 C36 C35 122.1(4) . . ?
N4 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
N5 C37 C38 122.5(4) . . ?
N5 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C39 C38 C37 119.8(5) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 118.6(5) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C39 C40 C41 119.6(5) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
N5 C41 C40 121.3(4) . . ?
N5 C41 C42 114.5(4) . . ?
C40 C41 C42 124.2(4) . . ?
N6 C42 C43 121.0(5) . . ?
N6 C42 C41 115.0(4) . . ?
C43 C42 C41 124.0(5) . . ?
C44 C43 C42 119.8(6) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 118.9(5) . . ?
C45 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
C44 C45 C46 120.0(5) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
N6 C46 C45 122.2(5) . . ?
N6 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C1 N1 C12 117.1(4) . . ?
C1 N1 Ru1 128.8(3) . . ?
C12 N1 Ru1 114.0(3) . . ?
C10 N2 C11 117.4(4) . . ?
C10 N2 Ru1 130.5(3) . . ?
C11 N2 Ru1 112.0(3) . . ?
C27 N3 C31 117.8(4) . . ?
C27 N3 Ru1 126.3(3) . . ?
C31 N3 Ru1 116.0(3) . . ?
C36 N4 C32 118.4(4) . . ?
C36 N4 Ru1 125.6(3) . . ?
C32 N4 Ru1 115.1(3) . . ?
C37 N5 C41 118.2(4) . . ?
C37 N5 Ru1 125.8(3) . . ?
C41 N5 Ru1 115.9(3) . . ?
C46 N6 C42 118.2(4) . . ?
C46 N6 Ru1 126.3(3) . . ?
C42 N6 Ru1 115.6(3) . . ?
C16 O1 C19 116.0(4) . . ?
C23 O2 C26 117.9(5) . . ?
H3A O3 H3B 100.3 . . ?
H4A O4 H4B 118.6 . . ?
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 N1 2.051(4) . ?
Ru1 N6 2.051(4) . ?
Ru1 N3 2.052(4) . ?
Ru1 N5 2.057(4) . ?
Ru1 N4 2.060(3) . ?
Ru1 N2 2.080(4) . ?
B1 F4 1.353(7) . ?
B1 F1 1.383(6) . ?
B1 F2 1.388(7) . ?
B1 F3 1.394(6) . ?
B2 F8 1.373(7) . ?
B2 F7 1.377(8) . ?
B2 F5 1.380(8) . ?
B2 F6 1.387(7) . ?
C1 N1 1.340(6) . ?
C1 C2 1.412(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(7) . ?
C2 C13 1.485(6) . ?
C3 C4 1.407(7) . ?
C3 H3 0.9500 . ?
C4 C12 1.409(6) . ?
C4 C5 1.437(7) . ?
C5 C6 1.345(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(7) . ?
C7 C11 1.406(6) . ?
C8 C9 1.386(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(6) . ?
C9 C20 1.492(6) . ?
C10 N2 1.326(6) . ?
C10 H10 0.9500 . ?
C11 N2 1.382(6) . ?
C11 C12 1.429(6) . ?
C12 N1 1.362(6) . ?
C13 C18 1.364(7) . ?
C13 C14 1.406(7) . ?
C14 C15 1.391(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(7) . ?
C15 H15 0.9500 . ?
C16 O1 1.375(6) . ?
C16 C17 1.383(7) . ?
C17 C18 1.401(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O1 1.412(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.376(7) . ?
C20 C21 1.396(7) . ?
C21 C22 1.373(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(7) . ?
C22 H22 0.9500 . ?
C23 O2 1.371(6) . ?
C23 C24 1.391(7) . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 O2 1.433(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.341(6) . ?
C27 C28 1.385(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(6) . ?
C30 H30 0.9500 . ?
C31 N3 1.367(5) . ?
C31 C32 1.477(6) . ?
C32 N4 1.363(5) . ?
C32 C33 1.384(6) . ?
C33 C34 1.389(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(7) . ?
C35 H35 0.9500 . ?
C36 N4 1.347(6) . ?
C36 H36 0.9500 . ?
C37 N5 1.346(6) . ?
C37 C38 1.381(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(7) . ?
C40 H40 0.9500 . ?
C41 N5 1.360(6) . ?
C41 C42 1.466(7) . ?
C42 N6 1.369(6) . ?
C42 C43 1.382(7) . ?
C43 C44 1.378(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.363(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(7) . ?
C45 H45 0.9500 . ?
C46 N6 1.344(6) . ?
C46 H46 0.9500 . ?
O3 H3A 0.8500 . ?
O3 H3B 0.8500 . ?
O4 H4A 0.8501 . ?
O4 H4B 0.8501 . ?
