#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307623.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_4307623
loop_
_publ_author_name
'Michael J. Rose'
'Apurba K. Patra'
'Eric A. Alcid'
'Marylin M. Olmstead'
'Pradip K. Mascharak'
_publ_section_title
;
Ruthenium Nitrosyls Derived from Polypyridine Ligands with Carboxamide or
Imine Nitrogen Donor(s): Isoelectronic Complexes with Different NO
Photolability
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2328
_journal_page_last               2338
_journal_paper_doi               10.1021/ic0620945
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
"'C20 H20 N6 O2 B2 F8 Ru, C2 H3 N, C H2.5 O 0.25'"
_chemical_formula_sum            'C23 H25.5 B2 F8 N7 O2.25 Ru'
_chemical_formula_weight         710.69
_chemical_name_common            '[(PaPy3)Ru(NO)](BF4)2.CH3CN.0.25Et2O'
_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                75.761(4)
_cell_angle_beta                 86.966(4)
_cell_angle_gamma                84.073(7)
_cell_formula_units_Z            4
_cell_length_a                   10.1081(12)
_cell_length_b                   16.5739(18)
_cell_length_c                   17.3238(19)
_cell_measurement_reflns_used    967
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.4
_cell_volume                     2796.9(5)
_computing_cell_refinement       'SMART 5.054 (Bruker, 2002)'
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.35 (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36676
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.04 (Sheldrick, 2002)'
_exptl_crystal_colour            'yellow-orange dichroic'
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         16057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+5.4067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                12279
_reflns_number_total             16057
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0620945si20061102_062827_2.cif
_cod_data_source_block           mn1436
_cod_original_formula_sum        'C23 H25.50 B2 F8 N7 O2.25 Ru'
_cod_database_code               4307623
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 0.53976(2) 0.070764(14) 0.774996(13) 0.01328(6) Uani 1 1 d . . .
O1 O 0.3732(2) 0.11388(19) 0.98241(14) 0.0368(6) Uani 1 1 d . . .
O2 O 0.7412(2) 0.09635(16) 0.64703(13) 0.0265(5) Uani 1 1 d . . .
N1 N 0.6631(2) 0.07507(14) 0.86720(14) 0.0143(4) Uani 1 1 d . . .
N2 N 0.4077(2) 0.07596(15) 0.86395(14) 0.0167(5) Uani 1 1 d . . .
N3 N 0.3687(2) 0.06233(17) 0.71760(15) 0.0204(5) Uani 1 1 d . . .
N4 N 0.4832(3) 0.19795(16) 0.73886(15) 0.0197(5) Uani 1 1 d . . .
N5 N 0.5458(2) -0.05896(15) 0.79556(13) 0.0159(5) Uani 1 1 d . . .
N6 N 0.6614(2) 0.08013(15) 0.69608(14) 0.0158(5) Uani 1 1 d . . .
C1 C 0.7959(3) 0.06626(18) 0.86637(18) 0.0187(6) Uani 1 1 d . . .
H1 H 0.8435 0.0547 0.8209 0.022 Uiso 1 1 calc R . .
C2 C 0.8659(3) 0.0737(2) 0.93108(19) 0.0244(6) Uani 1 1 d . . .
H2 H 0.9604 0.0664 0.9300 0.029 Uiso 1 1 calc R . .
C3 C 0.7976(3) 0.0916(2) 0.99664(19) 0.0247(6) Uani 1 1 d . . .
H3 H 0.8441 0.0983 1.0406 0.030 Uiso 1 1 calc R . .
C4 C 0.6595(3) 0.0998(2) 0.99751(18) 0.0231(6) Uani 1 1 d . . .
H4 H 0.6101 0.1120 1.0422 0.028 Uiso 1 1 calc R . .
C5 C 0.5948(3) 0.09008(18) 0.93270(17) 0.0175(5) Uani 1 1 d . . .
C6 C 0.4469(3) 0.0951(2) 0.92945(17) 0.0205(6) Uani 1 1 d . . .
C7 C 0.2682(3) 0.0918(2) 0.84281(17) 0.0215(6) Uani 1 1 d . . .
H7A H 0.2434 0.1525 0.8230 0.026 Uiso 1 1 calc R . .
H7B H 0.2102 0.0701 0.8896 0.026 Uiso 1 1 calc R . .
C8 C 0.2548(3) 0.0468(2) 0.77857(19) 0.0250(7) Uani 1 1 d . . .
H8A H 0.1691 0.0665 0.7519 0.030 Uiso 1 1 calc R . .
H8B H 0.2550 -0.0140 0.8026 0.030 Uiso 1 1 calc R . .
C9 C 0.3432(3) 0.1434(2) 0.65672(18) 0.0252(7) Uani 1 1 d . . .
H9A H 0.2476 0.1528 0.6442 0.030 Uiso 1 1 calc R . .
H9B H 0.3946 0.1406 0.6071 0.030 Uiso 1 1 calc R . .
C10 C 0.3824(3) 0.2151(2) 0.68663(18) 0.0238(6) Uani 1 1 d . . .
C11 C 0.3240(4) 0.2960(2) 0.6607(2) 0.0334(8) Uani 1 1 d . . .
H11 H 0.2526 0.3077 0.6249 0.040 Uiso 1 1 calc R . .
C12 C 0.3709(4) 0.3596(2) 0.6875(2) 0.0369(9) Uani 1 1 d . . .
H12 H 0.3327 0.4155 0.6693 0.044 Uiso 1 1 calc R . .
C13 C 0.4732(4) 0.3417(2) 0.7407(2) 0.0330(8) Uani 1 1 d . . .
H13 H 0.5055 0.3847 0.7599 0.040 Uiso 1 1 calc R . .
C14 C 0.5274(3) 0.25982(19) 0.7653(2) 0.0250(7) Uani 1 1 d . . .
H14 H 0.5979 0.2469 0.8018 0.030 Uiso 1 1 calc R . .
C15 C 0.3956(3) -0.0137(2) 0.68453(17) 0.0214(6) Uani 1 1 d . . .
H15A H 0.4539 -0.0013 0.6361 0.026 Uiso 1 1 calc R . .
H15B H 0.3112 -0.0309 0.6701 0.026 Uiso 1 1 calc R . .
C16 C 0.4631(3) -0.0829(2) 0.74808(17) 0.0200(6) Uani 1 1 d . . .
C17 C 0.4439(3) -0.1663(2) 0.75775(19) 0.0245(6) Uani 1 1 d . . .
H17 H 0.3840 -0.1824 0.7251 0.029 Uiso 1 1 calc R . .
C18 C 0.5132(4) -0.2261(2) 0.81581(19) 0.0270(7) Uani 1 1 d . . .
H18 H 0.5003 -0.2835 0.8237 0.032 Uiso 1 1 calc R . .
C19 C 0.6014(3) -0.20137(19) 0.86213(18) 0.0228(6) Uani 1 1 d . . .
H19 H 0.6511 -0.2416 0.9013 0.027 Uiso 1 1 calc R . .
C20 C 0.6159(3) -0.11674(18) 0.85032(16) 0.0180(5) Uani 1 1 d . . .
H20 H 0.6766 -0.0994 0.8816 0.022 Uiso 1 1 calc R . .
Ru2 Ru 0.00002(2) 0.314461(14) 0.382778(15) 0.01975(6) Uani 1 1 d . . .
O3 O 0.1039(2) 0.42374(16) 0.55559(13) 0.0292(5) Uani 1 1 d . . .
O4 O -0.1757(2) 0.26542(16) 0.27735(16) 0.0332(6) Uani 1 1 d . . .
N7 N -0.1475(2) 0.35551(15) 0.45760(16) 0.0200(5) Uani 1 1 d . . .
N8 N 0.1077(2) 0.35679(16) 0.45405(16) 0.0221(5) Uani 1 1 d . . .
N9 N 0.1861(3) 0.28662(16) 0.33490(19) 0.0276(6) Uani 1 1 d . . .
N10 N 0.0425(2) 0.19380(15) 0.45324(16) 0.0190(5) Uani 1 1 d . . .
N11 N 0.0181(3) 0.42844(16) 0.30052(18) 0.0269(6) Uani 1 1 d . . .
N12 N -0.1041(3) 0.28167(16) 0.31875(16) 0.0218(5) Uani 1 1 d . . .
C21 C -0.2794(3) 0.35215(19) 0.4557(2) 0.0243(6) Uani 1 1 d . . .
H21 H -0.3136 0.3284 0.4171 0.029 Uiso 1 1 calc R . .
C22 C -0.3668(3) 0.3823(2) 0.5085(2) 0.0280(7) Uani 1 1 d . . .
H22 H -0.4599 0.3805 0.5053 0.034 Uiso 1 1 calc R . .
C23 C -0.3179(3) 0.4150(2) 0.5658(2) 0.0272(7) Uani 1 1 d . . .
H23 H -0.3764 0.4356 0.6027 0.033 Uiso 1 1 calc R . .
C24 C -0.1813(3) 0.4172(2) 0.56859(19) 0.0248(6) Uani 1 1 d . . .
H24 H -0.1449 0.4388 0.6080 0.030 Uiso 1 1 calc R . .
C25 C -0.0997(3) 0.38794(18) 0.51369(18) 0.0186(6) Uani 1 1 d . . .
C26 C 0.0488(3) 0.39148(19) 0.51083(18) 0.0216(6) Uani 1 1 d . . .
C27 C 0.2487(4) 0.3580(4) 0.4359(3) 0.0653(18) Uani 1 1 d . . .
H27A H 0.2685 0.4158 0.4093 0.078 Uiso 1 1 calc R . .
H27B H 0.2982 0.3403 0.4860 0.078 Uiso 1 1 calc R . .
C28 C 0.2906(4) 0.3053(3) 0.3867(4) 0.0691(19) Uani 1 1 d . . .
H28A H 0.3286 0.2516 0.4205 0.083 Uiso 1 1 calc R . .
H28B H 0.3635 0.3302 0.3512 0.083 Uiso 1 1 calc R . .
C29 C 0.1993(3) 0.19464(18) 0.34107(19) 0.0209(6) Uani 1 1 d . . .
H29A H 0.2941 0.1745 0.3352 0.025 Uiso 1 1 calc R . .
H29B H 0.1498 0.1823 0.2982 0.025 Uiso 1 1 calc R . .
C30 C 0.1439(3) 0.15093(18) 0.42160(18) 0.0186(6) Uani 1 1 d . . .
C31 C 0.1918(3) 0.07123(19) 0.46011(18) 0.0207(6) Uani 1 1 d . . .
H31 H 0.2633 0.0423 0.4372 0.025 Uiso 1 1 calc R . .
C32 C 0.1341(3) 0.03348(18) 0.53321(18) 0.0196(6) Uani 1 1 d . . .
H32 H 0.1644 -0.0220 0.5601 0.024 Uiso 1 1 calc R . .
C33 C 0.0320(3) 0.07768(18) 0.56621(19) 0.0206(6) Uani 1 1 d . . .
H33 H -0.0076 0.0534 0.6164 0.025 Uiso 1 1 calc R . .
C34 C -0.0115(3) 0.15834(18) 0.52471(19) 0.0211(6) Uani 1 1 d . . .
H34 H -0.0811 0.1891 0.5473 0.025 Uiso 1 1 calc R . .
C35 C 0.1907(5) 0.3383(2) 0.2512(3) 0.0591(16) Uani 1 1 d . . .
H35A H 0.1454 0.3116 0.2161 0.071 Uiso 1 1 calc R . .
H35B H 0.2843 0.3428 0.2321 0.071 Uiso 1 1 calc R . .
C36 C 0.1220(5) 0.4244(2) 0.2490(3) 0.0580(15) Uani 1 1 d . . .
C37 C 0.1589(6) 0.4957(3) 0.1960(5) 0.110(3) Uani 1 1 d . . .
H37 H 0.2331 0.4927 0.1605 0.132 Uiso 1 1 calc R . .
C38 C 0.0872(6) 0.5716(3) 0.1951(4) 0.092(3) Uani 1 1 d . . .
H38 H 0.1109 0.6210 0.1582 0.111 Uiso 1 1 calc R . .
C39 C -0.0182(4) 0.5754(2) 0.2475(3) 0.0456(12) Uani 1 1 d . . .
H39 H -0.0686 0.6271 0.2475 0.055 Uiso 1 1 calc R . .
C40 C -0.0494(3) 0.50248(19) 0.3003(2) 0.0259(7) Uani 1 1 d . . .
H40 H -0.1210 0.5048 0.3377 0.031 Uiso 1 1 calc R . .
F1 F 0.5803(2) 0.07417(12) 0.53342(11) 0.0268(4) Uani 1 1 d . . .
F2 F 0.5259(2) 0.21425(12) 0.50138(13) 0.0289(4) Uani 1 1 d . . .
F3 F 0.70014(19) 0.15809(12) 0.43573(13) 0.0326(5) Uani 1 1 d . . .
F4 F 0.4887(2) 0.13647(13) 0.41485(11) 0.0313(4) Uani 1 1 d . . .
B1 B 0.5746(3) 0.1464(2) 0.4709(2) 0.0184(6) Uani 1 1 d . . .
F5 F -0.5668(2) 0.65803(12) 0.71029(13) 0.0323(5) Uani 1 1 d . . .
F6 F -0.4815(3) 0.53887(15) 0.6797(2) 0.0649(9) Uani 1 1 d . . .
F7 F -0.6875(3) 0.54738(16) 0.73766(18) 0.0555(7) Uani 1 1 d . . .
F8 F -0.5054(3) 0.5477(3) 0.8086(2) 0.0918(13) Uani 1 1 d . . .
B2 B -0.5601(4) 0.5723(3) 0.7358(3) 0.0332(9) Uani 1 1 d . . .
F9 F 0.0293(2) 0.86861(14) 0.27567(14) 0.0406(5) Uani 1 1 d . . .
F10 F 0.1822(3) 0.76006(19) 0.2804(2) 0.0641(8) Uani 1 1 d . . .
F11 F -0.0202(3) 0.73852(17) 0.33736(15) 0.0519(7) Uani 1 1 d . . .
F12 F 0.0001(3) 0.77670(16) 0.20352(15) 0.0550(7) Uani 1 1 d . . .
B3 B 0.0514(4) 0.7838(2) 0.2742(2) 0.0272(8) Uani 1 1 d . . .
F13 F 0.12633(19) 0.05640(12) 0.25070(12) 0.0272(4) Uani 1 1 d . . .
F14 F -0.0917(2) 0.09111(14) 0.27686(12) 0.0333(5) Uani 1 1 d . . .
F15 F 0.0284(2) 0.18467(12) 0.19014(12) 0.0294(4) Uani 1 1 d . . .
F16 F -0.0266(2) 0.06914(14) 0.15470(12) 0.0321(5) Uani 1 1 d . . .
B4 B 0.0082(4) 0.1001(2) 0.2180(2) 0.0213(7) Uani 1 1 d . . .
N13 N 0.8590(9) 0.6468(5) -0.0419(5) 0.055(2) Uiso 0.50 1 d P A 1
C41 C 0.9017(9) 0.6962(6) -0.0170(5) 0.0443(19) Uiso 0.50 1 d P A 1
C42 C 0.9588(14) 0.7579(8) 0.0144(8) 0.067(3) Uiso 0.50 1 d P A 1
H42A H 0.9101 0.7640 0.0634 0.100 Uiso 0.50 1 calc PR A 1
H42B H 0.9523 0.8118 -0.0250 0.100 Uiso 0.50 1 calc PR A 1
H42C H 1.0525 0.7397 0.0261 0.100 Uiso 0.50 1 calc PR A 1
N14 N 0.7441(9) 0.6926(5) 0.1001(5) 0.057(2) Uiso 0.50 1 d P B 2
C43 C 0.8209(8) 0.7300(5) 0.0614(5) 0.0346(16) Uiso 0.50 1 d P B 2
C44 C 0.9170(9) 0.7790(5) 0.0135(5) 0.0316(17) Uiso 0.50 1 d P B 2
H44A H 0.8765 0.8360 -0.0076 0.047 Uiso 0.50 1 calc PR B 2
H44B H 0.9479 0.7541 -0.0308 0.047 Uiso 0.50 1 calc PR B 2
H44C H 0.9927 0.7805 0.0461 0.047 Uiso 0.50 1 calc PR B 2
N15 N 0.7058(8) 0.5931(5) -0.0656(5) 0.0498(18) Uiso 0.50 1 d P C 3
C45 C 0.7439(9) 0.5496(6) -0.0075(6) 0.046(2) Uiso 0.50 1 d P C 3
C46 C 0.7921(11) 0.4935(7) 0.0670(6) 0.057(2) Uiso 0.50 1 d P C 3
H46A H 0.7574 0.4390 0.0740 0.086 Uiso 0.50 1 calc PR C 3
H46B H 0.7616 0.5176 0.1118 0.086 Uiso 0.50 1 calc PR C 3
H46C H 0.8896 0.4865 0.0649 0.086 Uiso 0.50 1 calc PR C 3
N16 N 0.6612(14) 0.3315(9) -0.0583(9) 0.090(4) Uiso 0.50 1 d P D 4
C47 C 0.5680(11) 0.3761(7) -0.0403(6) 0.056(2) Uiso 0.50 1 d P D 4
C48 C 0.4636(10) 0.4290(6) -0.0159(6) 0.054(2) Uiso 0.50 1 d P D 4
H48A H 0.4772 0.4316 0.0390 0.081 Uiso 0.50 1 calc PR D 4
H48B H 0.3784 0.4068 -0.0188 0.081 Uiso 0.50 1 calc PR D 4
H48C H 0.4631 0.4853 -0.0511 0.081 Uiso 0.50 1 calc PR D 4
O5 O 0.7660(5) 0.3735(3) 0.0065(3) 0.0354(12) Uiso 0.50 1 d P E 5
C49 C 0.9126(10) 0.4192(7) 0.0851(6) 0.057(2) Uiso 0.50 1 d P E 5
H49A H 0.9892 0.3963 0.0576 0.085 Uiso 0.50 1 calc PR E 5
H49B H 0.9357 0.4167 0.1399 0.085 Uiso 0.50 1 calc PR E 5
H49C H 0.8883 0.4774 0.0572 0.085 Uiso 0.50 1 calc PR E 5
C50 C 0.7975(8) 0.3689(5) 0.0862(5) 0.0380(17) Uiso 0.50 1 d P E 5
H50A H 0.8210 0.3100 0.1145 0.046 Uiso 0.50 1 calc PR E 5
H50B H 0.7198 0.3914 0.1142 0.046 Uiso 0.50 1 calc PR E 5
C51 C 0.6528(8) 0.3310(5) 0.0029(5) 0.0354(16) Uiso 0.50 1 d P E 5
H51A H 0.5759 0.3557 0.0299 0.043 Uiso 0.50 1 calc PR E 5
H51B H 0.6701 0.2715 0.0313 0.043 Uiso 0.50 1 calc PR E 5
C52 C 0.6208(11) 0.3369(6) -0.0801(6) 0.043(2) Uiso 0.50 1 d P E 5
H52A H 0.6081 0.3958 -0.1088 0.064 Uiso 0.50 1 calc PR E 5
H52B H 0.5390 0.3103 -0.0813 0.064 Uiso 0.50 1 calc PR E 5
H52C H 0.6941 0.3084 -0.1055 0.064 Uiso 0.50 1 calc PR E 5
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'
B B 0.0013 0.0007 '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'
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
N6 Ru1 N2 172.23(11) . . ?
N6 Ru1 N3 101.97(10) . . ?
N2 Ru1 N3 81.35(10) . . ?
N6 Ru1 N4 89.91(10) . . ?
N2 Ru1 N4 83.51(10) . . ?
N3 Ru1 N4 82.76(11) . . ?
N6 Ru1 N5 94.06(10) . . ?
N2 Ru1 N5 93.41(10) . . ?
N3 Ru1 N5 80.66(10) . . ?
N4 Ru1 N5 163.41(10) . . ?
N6 Ru1 N1 98.63(10) . . ?
N2 Ru1 N1 78.22(10) . . ?
N3 Ru1 N1 159.40(9) . . ?
N4 Ru1 N1 97.50(10) . . ?
N5 Ru1 N1 97.82(9) . . ?
C1 N1 C5 119.6(3) . . ?
C1 N1 Ru1 127.1(2) . . ?
C5 N1 Ru1 113.36(19) . . ?
C6 N2 C7 119.9(2) . . ?
C6 N2 Ru1 119.2(2) . . ?
C7 N2 Ru1 116.42(18) . . ?
C9 N3 C15 115.2(2) . . ?
C9 N3 C8 111.9(2) . . ?
C15 N3 C8 107.6(2) . . ?
C9 N3 Ru1 106.62(19) . . ?
C15 N3 Ru1 106.07(18) . . ?
C8 N3 Ru1 109.10(18) . . ?
C14 N4 C10 120.0(3) . . ?
C14 N4 Ru1 127.7(2) . . ?
C10 N4 Ru1 112.1(2) . . ?
C20 N5 C16 120.1(3) . . ?
C20 N5 Ru1 127.6(2) . . ?
C16 N5 Ru1 112.33(19) . . ?
O2 N6 Ru1 170.9(2) . . ?
N1 C1 C2 121.1(3) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 115.6(3) . . ?
C4 C5 C6 122.9(3) . . ?
O1 C6 N2 125.9(3) . . ?
O1 C6 C5 122.2(3) . . ?
N2 C6 C5 111.9(3) . . ?
N2 C7 C8 105.6(2) . . ?
N2 C7 H7A 110.6 . . ?
C8 C7 H7A 110.6 . . ?
N2 C7 H7B 110.6 . . ?
C8 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
C7 C8 N3 110.4(3) . . ?
C7 C8 H8A 109.6 . . ?
N3 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
N3 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 C10 111.0(2) . . ?
N3 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N4 C10 C11 120.5(3) . . ?
N4 C10 C9 116.8(3) . . ?
C11 C10 C9 122.7(3) . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
N4 C14 C13 121.7(3) . . ?
N4 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N3 C15 C16 107.8(2) . . ?
N3 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
N3 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N5 C16 C17 121.0(3) . . ?
N5 C16 C15 116.2(3) . . ?
C17 C16 C15 122.9(3) . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 118.9(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
N5 C20 C19 121.4(3) . . ?
N5 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
N12 Ru2 N8 176.51(11) . . ?
N12 Ru2 N9 100.81(12) . . ?
N8 Ru2 N9 81.94(12) . . ?
N12 Ru2 N10 93.66(11) . . ?
N8 Ru2 N10 88.89(10) . . ?
N9 Ru2 N10 80.91(10) . . ?
N12 Ru2 N11 91.69(12) . . ?
N8 Ru2 N11 86.57(11) . . ?
N9 Ru2 N11 81.50(11) . . ?
N10 Ru2 N11 162.29(10) . . ?
N12 Ru2 N7 98.82(11) . . ?
N8 Ru2 N7 78.46(11) . . ?
N9 Ru2 N7 160.37(12) . . ?
N10 Ru2 N7 97.64(10) . . ?
N11 Ru2 N7 98.20(10) . . ?
C21 N7 C25 118.6(3) . . ?
C21 N7 Ru2 127.5(2) . . ?
C25 N7 Ru2 113.88(19) . . ?
C26 N8 C27 121.7(3) . . ?
C26 N8 Ru2 120.6(2) . . ?
C27 N8 Ru2 117.2(3) . . ?
C35 N9 C29 113.6(3) . . ?
C35 N9 C28 113.1(4) . . ?
C29 N9 C28 108.3(3) . . ?
C35 N9 Ru2 107.0(2) . . ?
C29 N9 Ru2 106.31(18) . . ?
C28 N9 Ru2 108.2(2) . . ?
C34 N10 C30 119.4(3) . . ?
C34 N10 Ru2 128.4(2) . . ?
C30 N10 Ru2 112.0(2) . . ?
C40 N11 C36 119.7(3) . . ?
C40 N11 Ru2 127.7(2) . . ?
C36 N11 Ru2 112.2(2) . . ?
O4 N12 Ru2 175.6(2) . . ?
N7 C21 C22 121.7(3) . . ?
N7 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N7 C25 C24 122.2(3) . . ?
N7 C25 C26 115.6(3) . . ?
C24 C25 C26 122.2(3) . . ?
O3 C26 N8 126.6(3) . . ?
O3 C26 C25 122.0(3) . . ?
N8 C26 C25 111.4(3) . . ?
C28 C27 N8 111.0(4) . . ?
C28 C27 H27A 109.4 . . ?
N8 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
N8 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 N9 116.9(3) . . ?
C27 C28 H28A 108.1 . . ?
N9 C28 H28A 108.1 . . ?
C27 C28 H28B 108.1 . . ?
N9 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
N9 C29 C30 108.6(2) . . ?
N9 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
N9 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
N10 C30 C31 121.6(3) . . ?
N10 C30 C29 116.5(3) . . ?
C31 C30 C29 121.9(3) . . ?
C30 C31 C32 119.2(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 119.3(3) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 118.9(3) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
N10 C34 C33 121.5(3) . . ?
N10 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
N9 C35 C36 108.8(4) . . ?
N9 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
N9 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
N11 C36 C37 120.5(4) . . ?
N11 C36 C35 116.6(3) . . ?
C37 C36 C35 122.9(4) . . ?
C36 C37 C38 119.5(4) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 118.4(4) . . ?
C38 C39 H39 120.8 . . ?
C40 C39 H39 120.8 . . ?
N11 C40 C39 122.1(3) . . ?
N11 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
F4 B1 F3 109.4(3) . . ?
F4 B1 F2 109.7(3) . . ?
F3 B1 F2 110.7(3) . . ?
F4 B1 F1 108.3(3) . . ?
F3 B1 F1 110.2(3) . . ?
F2 B1 F1 108.5(3) . . ?
F8 B2 F5 109.6(4) . . ?
F8 B2 F7 111.5(4) . . ?
F5 B2 F7 108.7(3) . . ?
F8 B2 F6 110.7(4) . . ?
F5 B2 F6 107.6(3) . . ?
F7 B2 F6 108.6(4) . . ?
F10 B3 F11 111.2(3) . . ?
F10 B3 F12 113.3(4) . . ?
F11 B3 F12 108.7(3) . . ?
F10 B3 F9 108.9(3) . . ?
F11 B3 F9 107.8(3) . . ?
F12 B3 F9 106.8(3) . . ?
F14 B4 F16 110.4(3) . . ?
F14 B4 F15 109.6(3) . . ?
F16 B4 F15 109.3(3) . . ?
F14 B4 F13 109.0(3) . . ?
F16 B4 F13 109.8(3) . . ?
F15 B4 F13 108.8(3) . . ?
N13 C41 C42 178.7(11) . . ?
N14 C43 C44 178.5(10) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N15 C45 C46 179.6(12) . . ?
N16 C47 C48 176.8(13) . . ?
C50 O5 C51 111.5(6) . . ?
O5 C50 C49 108.4(7) . . ?
O5 C50 H50A 110.0 . . ?
C49 C50 H50A 110.0 . . ?
O5 C50 H50B 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
O5 C51 C52 110.8(7) . . ?
O5 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
O5 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
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 N6 1.779(2) . ?
Ru1 N2 1.997(2) . ?
Ru1 N3 2.073(3) . ?
Ru1 N4 2.074(2) . ?
Ru1 N5 2.086(2) . ?
Ru1 N1 2.097(2) . ?
O1 C6 1.230(4) . ?
O2 N6 1.142(3) . ?
N1 C1 1.335(4) . ?
N1 C5 1.359(4) . ?
N2 C6 1.340(4) . ?
N2 C7 1.457(4) . ?
N3 C9 1.498(4) . ?
N3 C15 1.503(4) . ?
N3 C8 1.519(4) . ?
N4 C14 1.345(4) . ?
N4 C10 1.360(4) . ?
N5 C20 1.343(4) . ?
N5 C16 1.354(4) . ?
C1 C2 1.393(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.492(4) . ?
C7 C8 1.503(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.504(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.383(4) . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.513(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.383(4) . ?
C17 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
Ru2 N12 1.781(3) . ?
Ru2 N8 1.982(3) . ?
Ru2 N9 2.069(3) . ?
Ru2 N10 2.086(2) . ?
Ru2 N11 2.086(3) . ?
Ru2 N7 2.094(3) . ?
O3 C26 1.228(4) . ?
O4 N12 1.141(4) . ?
N7 C21 1.342(4) . ?
N7 C25 1.352(4) . ?
N8 C26 1.341(4) . ?
N8 C27 1.445(5) . ?
N9 C35 1.492(5) . ?
N9 C29 1.494(4) . ?
N9 C28 1.524(6) . ?
N10 C34 1.347(4) . ?
N10 C30 1.355(4) . ?
N11 C40 1.340(4) . ?
N11 C36 1.349(5) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.506(4) . ?
C27 C28 1.385(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.513(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.376(4) . ?
C31 C32 1.394(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.514(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.379(6) . ?
C37 C38 1.383(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
F1 B1 1.401(4) . ?
F2 B1 1.392(4) . ?
F3 B1 1.389(4) . ?
F4 B1 1.386(4) . ?
F5 B2 1.376(4) . ?
F6 B2 1.406(5) . ?
F7 B2 1.389(5) . ?
F8 B2 1.355(6) . ?
F9 B3 1.406(4) . ?
F10 B3 1.342(5) . ?
F11 B3 1.382(4) . ?
F12 B3 1.390(5) . ?
F13 B4 1.401(4) . ?
F14 B4 1.389(4) . ?
F15 B4 1.398(4) . ?
F16 B4 1.395(4) . ?
N13 C41 1.144(12) . ?
C41 C42 1.451(16) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N14 C43 1.130(11) . ?
C43 C44 1.427(11) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N15 C45 1.143(11) . ?
C45 C46 1.466(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N16 C47 1.212(16) . ?
C47 C48 1.415(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O5 C50 1.414(9) . ?
O5 C51 1.416(9) . ?
C49 C50 1.496(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.469(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
