#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/66/4326684.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_4326684
loop_
_publ_author_name
'Maya El Ojaimi'
'Randolph P. Thummel'
_publ_section_title
;
 Polydentate Analogues of 8-Hydroxyquinoline and Their Complexes with
 Ruthenium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10966
_journal_page_last               10973
_journal_paper_doi               10.1021/ic201524j
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety
'C39 H35 N5 O2 Ru +, P F6 -, C3 H6 O, 0.5 C7 H8'
_chemical_formula_sum            'C45.5 H45 F6 N5 O3 P Ru'
_chemical_formula_weight         955.90
_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                103.302(3)
_cell_angle_beta                 98.448(3)
_cell_angle_gamma                99.987(3)
_cell_formula_units_Z            2
_cell_length_a                   9.203(2)
_cell_length_b                   15.110(3)
_cell_length_c                   16.640(3)
_cell_measurement_reflns_used    2912
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      1.28
_cell_volume                     2175.2(8)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9372
_diffrn_reflns_theta_full        23.56
_diffrn_reflns_theta_max         23.56
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5769
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT v7.12a'
_exptl_crystal_colour            'Dark carmine'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       'flat column'
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6355
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0588
_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)+(0.1243P)²+3.4807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                3821
_reflns_number_total             6355
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic201524j_si_002.cif
_cod_data_source_block           '[Ru(8b)(pic)2](PF6).C3H6O.0.5C7H8'
_cod_original_formula_sum        'C45.50 H45 F6 N5 O3 P Ru'
_cod_database_code               4326684
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
Ru Ru 0.42884(7) 0.30812(4) 0.31440(4) 0.0300(2) Uani 1 1 d . A .
O1 O 0.2863(6) 0.3650(4) 0.3826(3) 0.0383(13) Uani 1 1 d . . .
O2 O 0.5394(6) 0.3278(4) 0.4341(3) 0.0391(13) Uani 1 1 d . A .
N1 N 0.2477(7) 0.3186(4) 0.2185(4) 0.0324(15) Uani 1 1 d . . .
C2 C 0.1439(9) 0.3629(5) 0.2537(5) 0.0358(19) Uani 1 1 d . . .
C3 C 0.1704(9) 0.3891(5) 0.3419(5) 0.0377(19) Uani 1 1 d . . .
C4 C 0.0747(10) 0.4378(6) 0.3817(6) 0.046(2) Uani 1 1 d . . .
H4 H 0.0923 0.4588 0.4407 0.055 Uiso 1 1 calc R . .
C5 C -0.0491(10) 0.4551(6) 0.3320(6) 0.053(2) Uani 1 1 d . . .
H5 H -0.1145 0.4873 0.3592 0.064 Uiso 1 1 calc R . .
C6 C -0.0791(10) 0.4269(6) 0.2453(6) 0.050(2) Uani 1 1 d . . .
H6 H -0.1638 0.4392 0.2144 0.060 Uiso 1 1 calc R . .
C7 C 0.0183(9) 0.3793(6) 0.2034(6) 0.043(2) Uani 1 1 d . . .
C8 C 0.0008(10) 0.3461(6) 0.1160(6) 0.049(2) Uani 1 1 d . . .
H8 H -0.0825 0.3540 0.0804 0.059 Uiso 1 1 calc R . .
C9 C 0.1048(10) 0.3021(6) 0.0822(5) 0.046(2) Uani 1 1 d . . .
H9 H 0.0927 0.2797 0.0235 0.056 Uiso 1 1 calc R . .
C10 C 0.2290(9) 0.2905(5) 0.1353(5) 0.0351(18) Uani 1 1 d . . .
N11 N 0.4558(7) 0.2471(4) 0.1696(4) 0.0328(15) Uani 1 1 d . A .
C12 C 0.3529(9) 0.2501(5) 0.1057(5) 0.0343(18) Uani 1 1 d . . .
C13 C 0.3646(10) 0.2200(5) 0.0222(5) 0.040(2) Uani 1 1 d . A .
H13 H 0.2899 0.2242 -0.0210 0.048 Uiso 1 1 calc R . .
C14 C 0.4892(10) 0.1831(5) 0.0026(5) 0.039(2) Uani 1 1 d . . .
C15 C 0.5960(9) 0.1802(5) 0.0706(5) 0.0361(19) Uani 1 1 d . A .
H15 H 0.6814 0.1563 0.0609 0.043 Uiso 1 1 calc R . .
C16 C 0.5759(9) 0.2124(5) 0.1520(5) 0.0332(18) Uani 1 1 d . . .
N17 N 0.6365(7) 0.2546(4) 0.3009(4) 0.0314(14) Uani 1 1 d . . .
C18 C 0.6787(8) 0.2143(5) 0.2295(5) 0.0310(17) Uani 1 1 d . A .
C19 C 0.8124(9) 0.1807(6) 0.2321(5) 0.040(2) Uani 1 1 d . . .
H19 H 0.8394 0.1518 0.1818 0.048 Uiso 1 1 calc R A .
C20 C 0.9024(10) 0.1900(6) 0.3074(6) 0.046(2) Uani 1 1 d . A .
H20 H 0.9920 0.1680 0.3089 0.056 Uiso 1 1 calc R . .
C21 C 0.8620(9) 0.2324(6) 0.3830(5) 0.0387(19) Uani 1 1 d . . .
C22 C 0.9495(10) 0.2494(7) 0.4647(6) 0.054(2) Uani 1 1 d . A .
H22 H 1.0416 0.2306 0.4719 0.065 Uiso 1 1 calc R . .
C23 C 0.8978(11) 0.2942(7) 0.5338(6) 0.056(2) Uani 1 1 d . . .
H23 H 0.9577 0.3067 0.5877 0.068 Uiso 1 1 calc R A .
C24 C 0.7602(10) 0.3215(6) 0.5263(5) 0.045(2) Uani 1 1 d . A .
H24 H 0.7275 0.3504 0.5747 0.054 Uiso 1 1 calc R . .
C25 C 0.6725(9) 0.3059(5) 0.4477(5) 0.0362(19) Uani 1 1 d . . .
C26 C 0.7272(8) 0.2632(5) 0.3762(4) 0.0295(17) Uani 1 1 d . A .
C27 C 0.5270(18) 0.1495(11) -0.0840(11) 0.034(5) Uiso 0.50 1 d PD A 1
C28 C 0.417(2) 0.1782(14) -0.1493(11) 0.046(5) Uiso 0.50 1 d PD A 1
H28A H 0.3144 0.1544 -0.1456 0.069 Uiso 0.50 1 calc PR A 1
H28B H 0.4331 0.1525 -0.2056 0.069 Uiso 0.50 1 calc PR A 1
H28C H 0.4365 0.2456 -0.1373 0.069 Uiso 0.50 1 calc PR A 1
C29 C 0.468(3) 0.0410(11) -0.1093(13) 0.041(6) Uiso 0.50 1 d PD A 1
H29A H 0.3639 0.0264 -0.1042 0.061 Uiso 0.50 1 calc PR A 1
H29B H 0.5281 0.0139 -0.0724 0.061 Uiso 0.50 1 calc PR A 1
H29C H 0.4772 0.0156 -0.1671 0.061 Uiso 0.50 1 calc PR A 1
C30 C 0.693(2) 0.1859(17) -0.0906(15) 0.064(6) Uiso 0.50 1 d PD A 1
H30A H 0.7167 0.2534 -0.0737 0.096 Uiso 0.50 1 calc PR A 1
H30B H 0.7050 0.1643 -0.1483 0.096 Uiso 0.50 1 calc PR A 1
H30C H 0.7600 0.1625 -0.0540 0.096 Uiso 0.50 1 calc PR A 1
C27' C 0.489(2) 0.1429(13) -0.0903(14) 0.047(7) Uiso 0.50 1 d PD A 2
C28' C 0.353(2) 0.1513(17) -0.1531(13) 0.062(6) Uiso 0.50 1 d PD A 2
H28D H 0.2612 0.1164 -0.1437 0.093 Uiso 0.50 1 calc PR A 2
H28E H 0.3655 0.1265 -0.2103 0.093 Uiso 0.50 1 calc PR A 2
H28F H 0.3480 0.2163 -0.1445 0.093 Uiso 0.50 1 calc PR A 2
C29' C 0.517(3) 0.0419(14) -0.1015(16) 0.061(8) Uiso 0.50 1 d PD A 2
H29D H 0.4286 0.0014 -0.0943 0.091 Uiso 0.50 1 calc PR A 2
H29E H 0.6029 0.0426 -0.0597 0.091 Uiso 0.50 1 calc PR A 2
H29F H 0.5368 0.0192 -0.1574 0.091 Uiso 0.50 1 calc PR A 2
C30' C 0.641(2) 0.1958(16) -0.1045(14) 0.061(6) Uiso 0.50 1 d PD A 2
H30D H 0.6377 0.2607 -0.0990 0.091 Uiso 0.50 1 calc PR A 2
H30E H 0.6561 0.1681 -0.1605 0.091 Uiso 0.50 1 calc PR A 2
H30F H 0.7233 0.1916 -0.0629 0.091 Uiso 0.50 1 calc PR A 2
N31 N 0.3150(6) 0.1769(5) 0.3192(4) 0.0332(15) Uani 1 1 d . . .
C32 C 0.2981(9) 0.1616(6) 0.3936(5) 0.043(2) Uani 1 1 d . A .
H32 H 0.3468 0.2085 0.4426 0.051 Uiso 1 1 calc R . .
C33 C 0.2137(10) 0.0812(6) 0.4030(6) 0.048(2) Uani 1 1 d . . .
H33 H 0.2061 0.0747 0.4571 0.057 Uiso 1 1 calc R A .
C34 C 0.1404(11) 0.0102(6) 0.3331(6) 0.054(2) Uani 1 1 d . A .
C35 C 0.1612(10) 0.0246(6) 0.2556(6) 0.054(2) Uani 1 1 d . . .
H35 H 0.1151 -0.0220 0.2060 0.065 Uiso 1 1 calc R A .
C36 C 0.2492(9) 0.1071(6) 0.2506(5) 0.040(2) Uani 1 1 d . A .
H36 H 0.2632 0.1142 0.1974 0.049 Uiso 1 1 calc R . .
C37 C 0.0383(13) -0.0747(7) 0.3408(8) 0.082(4) Uani 1 1 d . . .
H37A H -0.0639 -0.0654 0.3357 0.123 Uiso 1 1 calc R A .
H37B H 0.0701 -0.0857 0.3952 0.123 Uiso 1 1 calc R . .
H37C H 0.0426 -0.1280 0.2965 0.123 Uiso 1 1 calc R . .
N38 N 0.5353(7) 0.4445(4) 0.3202(4) 0.0306(15) Uani 1 1 d . . .
C39 C 0.5765(9) 0.5081(5) 0.3958(5) 0.037(2) Uani 1 1 d . A .
H39 H 0.5622 0.4882 0.4441 0.045 Uiso 1 1 calc R . .
C40 C 0.6378(10) 0.5998(5) 0.4055(5) 0.042(2) Uani 1 1 d . . .
H40 H 0.6653 0.6412 0.4596 0.050 Uiso 1 1 calc R A .
C41 C 0.6596(9) 0.6321(5) 0.3352(5) 0.0388(19) Uani 1 1 d . A .
C42 C 0.6174(10) 0.5664(6) 0.2577(5) 0.045(2) Uani 1 1 d . . .
H42 H 0.6305 0.5844 0.2083 0.053 Uiso 1 1 calc R A .
C43 C 0.5566(9) 0.4750(6) 0.2530(5) 0.0374(19) Uani 1 1 d . A .
H43 H 0.5287 0.4321 0.1997 0.045 Uiso 1 1 calc R . .
C44 C 0.7211(13) 0.7331(6) 0.3430(6) 0.066(3) Uani 1 1 d . . .
H44A H 0.7924 0.7384 0.3060 0.099 Uiso 1 1 calc R A .
H44B H 0.7712 0.7637 0.4008 0.099 Uiso 1 1 calc R . .
H44C H 0.6393 0.7624 0.3274 0.099 Uiso 1 1 calc R . .
P1 P 0.0000 0.0000 0.0000 0.0488(9) Uani 1 2 d S . .
F1 F -0.0301(8) -0.0767(4) 0.0508(4) 0.0837(19) Uani 1 1 d . . .
F2 F -0.1695(7) -0.0264(6) -0.0448(5) 0.105(2) Uani 1 1 d . . .
F3 F 0.0333(10) -0.0742(5) -0.0746(5) 0.119(3) Uani 1 1 d . . .
P2 P 0.5381(6) 0.4976(4) 0.0002(4) 0.0390(16) Uiso 0.38 1 d PG B -1
F7 F 0.4255(11) 0.5441(7) -0.0499(6) 0.074(4) Uiso 0.38 1 d PG B -1
F8 F 0.6506(10) 0.4511(7) 0.0502(6) 0.108(7) Uiso 0.38 1 d PG B -1
F9 F 0.4185(10) 0.4765(8) 0.0570(6) 0.104(7) Uiso 0.38 1 d PG B -1
F10 F 0.6576(10) 0.5187(8) -0.0567(6) 0.122(7) Uiso 0.38 1 d PG B -1
F11 F 0.6091(12) 0.5959(5) 0.0656(5) 0.079(5) Uiso 0.38 1 d PG B -1
F12 F 0.4671(12) 0.3993(5) -0.0653(5) 0.082(5) Uiso 0.38 1 d PG B -1
C45 C 0.4669(17) -0.0042(11) 0.5442(8) 0.080(6) Uiso 0.50 1 d PG C -1
C46 C 0.5733(17) 0.0672(10) 0.5334(8) 0.070(7) Uiso 0.50 1 d PG C -1
H46 H 0.6143 0.1208 0.5780 0.084 Uiso 0.50 1 d PG C -1
C47 C 0.6193(17) 0.0596(11) 0.4566(10) 0.083(7) Uiso 0.50 1 d PG C -1
H47 H 0.6913 0.1079 0.4494 0.100 Uiso 0.50 1 d PG C -1
C48 C 0.5588(19) -0.0196(13) 0.3906(7) 0.092(8) Uiso 0.50 1 d PG C -1
H48 H 0.5899 -0.0248 0.3387 0.111 Uiso 0.50 1 d PG C -1
C49 C 0.452(2) -0.0911(11) 0.4014(8) 0.107(9) Uiso 0.50 1 d PG C -1
H49 H 0.4114 -0.1446 0.3567 0.128 Uiso 0.50 1 d PG C -1
C50 C 0.4063(17) -0.0834(10) 0.4781(10) 0.091(10) Uiso 0.50 1 d PG C -1
H50 H 0.3343 -0.1317 0.4854 0.109 Uiso 0.50 1 d PG C -1
C51 C 0.404(3) 0.0049(18) 0.6269(10) 0.153(15) Uiso 0.50 1 d PG C -1
H51A H 0.4697 0.0556 0.6710 0.230 Uiso 0.50 1 calc PR C -1
H51B H 0.3993 -0.0527 0.6437 0.230 Uiso 0.50 1 calc PR C -1
H51C H 0.3040 0.0175 0.6175 0.230 Uiso 0.50 1 calc PR C -1
P2' P 0.614(2) 0.4944(12) 0.0040(10) 0.042(4) Uiso 0.13 1 d PG D -2
F7' F 0.544(4) 0.3970(16) -0.0629(17) 0.092(7) Uiso 0.13 1 d PG D -2
F8' F 0.684(4) 0.5918(15) 0.0710(17) 0.092(7) Uiso 0.13 1 d PG D -2
F9' F 0.705(3) 0.444(2) 0.0615(18) 0.092(7) Uiso 0.13 1 d PG D -2
F10' F 0.522(4) 0.545(2) -0.053(2) 0.092(7) Uiso 0.13 1 d PG D -2
F11' F 0.477(3) 0.479(3) 0.051(2) 0.092(7) Uiso 0.13 1 d PG D -2
F12' F 0.750(3) 0.510(2) -0.0433(19) 0.092(7) Uiso 0.13 1 d PG D -2
O3 O 0.241(2) 0.6098(16) 0.2170(14) 0.098(5) Uiso 0.40 1 d PG E 1
C52 C 0.1312(19) 0.6457(13) 0.2036(10) 0.098(5) Uiso 0.40 1 d PG E 1
C53 C 0.111(3) 0.7260(19) 0.2678(16) 0.098(5) Uiso 0.40 1 d PG E 1
H53A H 0.1923 0.7416 0.3162 0.146 Uiso 0.40 1 d PG E 1
H53B H 0.0156 0.7099 0.2851 0.146 Uiso 0.40 1 d PG E 1
H53C H 0.1111 0.7790 0.2442 0.146 Uiso 0.40 1 d PG E 1
C54 C 0.021(3) 0.608(2) 0.1233(15) 0.098(5) Uiso 0.40 1 d PG E 1
H54A H 0.0506 0.5561 0.0885 0.146 Uiso 0.40 1 d PG E 1
H54B H 0.0176 0.6566 0.0939 0.146 Uiso 0.40 1 d PG E 1
H54C H -0.0779 0.5875 0.1348 0.146 Uiso 0.40 1 d PG E 1
O4 O 0.256(5) 0.641(4) 0.246(3) 0.097(11) Uiso 0.19 1 d PG F 2
C55 C 0.139(4) 0.641(3) 0.199(2) 0.097(11) Uiso 0.19 1 d PG F 2
C56 C 0.108(7) 0.590(4) 0.109(2) 0.097(11) Uiso 0.19 1 d PG F 2
H56A H 0.1910 0.5598 0.0975 0.146 Uiso 0.19 1 d PG F 2
H56B H 0.0980 0.6325 0.0743 0.146 Uiso 0.19 1 d PG F 2
H56C H 0.0159 0.5426 0.0965 0.146 Uiso 0.19 1 d PG F 2
C57 C 0.028(6) 0.693(5) 0.233(3) 0.097(11) Uiso 0.19 1 d PG F 2
H57A H 0.0652 0.7228 0.2921 0.146 Uiso 0.19 1 d PG F 2
H57B H -0.0671 0.6501 0.2250 0.146 Uiso 0.19 1 d PG F 2
H57C H 0.0150 0.7400 0.2028 0.146 Uiso 0.19 1 d PG F 2
O5 O 0.102(4) 0.670(3) 0.221(2) 0.098(10) Uiso 0.21 1 d PG G 3
C58 C 0.002(4) 0.659(2) 0.159(2) 0.098(10) Uiso 0.21 1 d PG G 3
C59 C -0.019(7) 0.577(3) 0.086(3) 0.098(10) Uiso 0.21 1 d PG G 3
H59A H 0.0546 0.5403 0.0968 0.146 Uiso 0.21 1 d PG G 3
H59B H -0.0045 0.5988 0.0361 0.146 Uiso 0.21 1 d PG G 3
H59C H -0.1193 0.5396 0.0760 0.146 Uiso 0.21 1 d PG G 3
C60 C -0.097(6) 0.726(3) 0.157(3) 0.100 Uiso 0.21 1 d PG G 3
H60A H -0.0685 0.7746 0.2098 0.150 Uiso 0.21 1 d PG G 3
H60B H -0.2005 0.6942 0.1506 0.150 Uiso 0.21 1 d PG G 3
H60C H -0.0857 0.7534 0.1107 0.150 Uiso 0.21 1 d PG G 3
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
O2 Ru O1 78.3(2) . .
O2 Ru N38 88.2(2) . .
O1 Ru N38 87.1(2) . .
O2 Ru N31 88.6(2) . .
O1 Ru N31 87.9(2) . .
N38 Ru N31 174.5(2) . .
O2 Ru N1 154.6(2) . .
O1 Ru N1 76.4(2) . .
N38 Ru N1 88.6(2) . .
N31 Ru N1 92.4(2) . .
O2 Ru N17 75.1(2) . .
O1 Ru N17 153.3(2) . .
N38 Ru N17 92.8(2) . .
N31 Ru N17 90.6(2) . .
N1 Ru N17 130.3(2) . .
O2 Ru N11 140.1(2) . .
O1 Ru N11 141.7(2) . .
N38 Ru N11 93.5(2) . .
N31 Ru N11 91.8(2) . .
N1 Ru N11 65.3(2) . .
N17 Ru N11 65.0(2) . .
C3 O1 Ru 118.1(5) . .
C25 O2 Ru 119.8(5) . .
C10 N1 C2 119.0(6) . .
C10 N1 Ru 129.0(5) . .
C2 N1 Ru 112.0(5) . .
C3 C2 N1 115.5(7) . .
C3 C2 C7 122.6(7) . .
N1 C2 C7 121.9(7) . .
O1 C3 C2 117.4(6) . .
O1 C3 C4 123.9(7) . .
C2 C3 C4 118.7(7) . .
C3 C4 C5 118.7(8) . .
C6 C5 C4 123.0(8) . .
C5 C6 C7 119.3(8) . .
C8 C7 C2 117.1(7) . .
C8 C7 C6 125.4(8) . .
C2 C7 C6 117.5(8) . .
C9 C8 C7 120.3(8) . .
C8 C9 C10 119.8(8) . .
N1 C10 C9 121.9(7) . .
N1 C10 C12 113.6(6) . .
C9 C10 C12 124.4(7) . .
C12 N11 C16 118.3(6) . .
C12 N11 Ru 120.3(4) . .
C16 N11 Ru 121.4(5) . .
N11 C12 C13 123.1(7) . .
N11 C12 C10 111.7(6) . .
C13 C12 C10 125.1(7) . .
C14 C13 C12 119.4(7) . .
C13 C14 C15 116.7(7) . .
C13 C14 C27' 117.2(9) . .
C15 C14 C27' 125.9(9) . .
C13 C14 C27 128.1(9) . .
C15 C14 C27 115.2(8) . .
C27' C14 C27 12.7(9) . .
C16 C15 C14 120.0(7) . .
N11 C16 C15 122.5(7) . .
N11 C16 C18 111.4(6) . .
C15 C16 C18 126.1(7) . .
C18 N17 C26 118.5(6) . .
C18 N17 Ru 128.1(5) . .
C26 N17 Ru 113.3(4) . .
N17 C18 C19 121.0(7) . .
N17 C18 C16 113.9(6) . .
C19 C18 C16 125.1(6) . .
C20 C19 C18 120.0(7) . .
C19 C20 C21 120.3(7) . .
C26 C21 C20 116.9(7) . .
C26 C21 C22 117.7(7) . .
C20 C21 C22 125.3(7) . .
C23 C22 C21 119.3(8) . .
C22 C23 C24 122.4(8) . .
C25 C24 C23 119.7(8) . .
O2 C25 C24 124.2(7) . .
O2 C25 C26 117.5(7) . .
C24 C25 C26 118.3(7) . .
N17 C26 C21 123.2(7) . .
N17 C26 C25 114.2(6) . .
C21 C26 C25 122.5(7) . .
C14 C27 C30 115.2(14) . .
C14 C27 C28 108.1(13) . .
C30 C27 C28 109.8(14) . .
C14 C27 C29 105.0(13) . .
C30 C27 C29 116.5(17) . .
C28 C27 C29 101.1(14) . .
C14 C27' C28' 115.5(15) . .
C14 C27' C30' 104.5(15) . .
C28' C27' C30' 111.4(16) . .
C14 C27' C29' 107.9(14) . .
C28' C27' C29' 114.7(17) . .
C30' C27' C29' 101.5(17) . .
C32 N31 C36 116.6(7) . .
C32 N31 Ru 119.6(6) . .
C36 N31 Ru 123.7(5) . .
N31 C32 C33 124.0(8) . .
C34 C33 C32 120.2(8) . .
C33 C34 C35 116.0(9) . .
C33 C34 C37 121.5(9) . .
C35 C34 C37 122.4(9) . .
C34 C35 C36 120.9(9) . .
N31 C36 C35 122.2(8) . .
C43 N38 C39 116.8(7) . .
C43 N38 Ru 124.1(5) . .
C39 N38 Ru 118.9(5) . .
N38 C39 C40 123.3(7) . .
C39 C40 C41 120.0(7) . .
C42 C41 C40 116.5(7) . .
C42 C41 C44 122.0(7) . .
C40 C41 C44 121.5(8) . .
C41 C42 C43 120.2(7) . .
N38 C43 C42 123.2(7) . .
F2 P1 F2 179.999(1) . 2
F2 P1 F3 91.3(5) . 2
F2 P1 F3 88.7(5) 2 2
F2 P1 F3 88.7(5) . .
F2 P1 F3 91.3(5) 2 .
F3 P1 F3 179.998(1) 2 .
F2 P1 F1 89.4(4) . 2
F2 P1 F1 90.6(4) 2 2
F3 P1 F1 90.6(4) 2 2
F3 P1 F1 89.4(4) . 2
F2 P1 F1 90.6(4) . .
F2 P1 F1 89.4(4) 2 .
F3 P1 F1 89.4(4) 2 .
F3 P1 F1 90.6(4) . .
F1 P1 F1 179.998(1) 2 .
F8 P2 F7 180.0 . .
F8 P2 F10 90.0 . .
F7 P2 F10 90.0 . .
F8 P2 F11 90.0 . .
F7 P2 F11 90.0 . .
F10 P2 F11 90.0 . .
F8 P2 F12 90.0 . .
F7 P2 F12 90.0 . .
F10 P2 F12 90.0 . .
F11 P2 F12 180.0 . .
F8 P2 F9 90.0 . .
F7 P2 F9 90.0 . .
F10 P2 F9 180.0 . .
F11 P2 F9 90.0 . .
F12 P2 F9 90.0 . .
C46 C45 C50 120.0 . .
C46 C45 C51 121.5 . .
C50 C45 C51 118.4 . .
C47 C46 C45 120.0 . .
C46 C47 C48 120.0 . .
C49 C48 C47 120.0 . .
C50 C49 C48 120.0 . .
C49 C50 C45 120.0 . .
F9' P2' F8' 90.0 . .
F9' P2' F10' 180.0 . .
F8' P2' F10' 90.0 . .
F9' P2' F11' 90.0 . .
F8' P2' F11' 90.0 . .
F10' P2' F11' 90.0 . .
F9' P2' F7' 90.0 . .
F8' P2' F7' 180.0 . .
F10' P2' F7' 90.0 . .
F11' P2' F7' 90.0 . .
F9' P2' F12' 90.0 . .
F8' P2' F12' 90.0 . .
F10' P2' F12' 90.0 . .
F11' P2' F12' 180.0 . .
F7' P2' F12' 90.0 . .
O3 C52 C53 120.0 . .
O3 C52 C54 120.0 . .
C53 C52 C54 120.0 . .
O4 C55 C56 120.0 . .
O4 C55 C57 120.0 . .
C56 C55 C57 120.0 . .
O5 C58 C60 120.0 . .
O5 C58 C59 120.0 . .
C60 C58 C59 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru O2 2.030(5) .
Ru O1 2.031(5) .
Ru N38 2.097(6) .
Ru N31 2.100(7) .
Ru N1 2.185(6) .
Ru N17 2.222(6) .
Ru N11 2.440(6) .
O1 C3 1.329(9) .
O2 C25 1.324(9) .
N1 C10 1.328(9) .
N1 C2 1.381(9) .
C2 C3 1.402(11) .
C2 C7 1.418(11) .
C3 C4 1.388(10) .
C4 C5 1.405(12) .
C5 C6 1.378(12) .
C6 C7 1.408(11) .
C7 C8 1.400(12) .
C8 C9 1.372(12) .
C9 C10 1.401(11) .
C10 C12 1.478(10) .
N11 C12 1.329(9) .
N11 C16 1.345(9) .
C12 C13 1.386(10) .
C13 C14 1.408(11) .
C14 C15 1.400(11) .
C14 C27' 1.53(2) .
C14 C27 1.52(2) .
C15 C16 1.382(10) .
C16 C18 1.473(11) .
N17 C18 1.349(9) .
N17 C26 1.365(9) .
C18 C19 1.410(10) .
C19 C20 1.359(11) .
C20 C21 1.407(11) .
C21 C26 1.397(10) .
C21 C22 1.418(11) .
C22 C23 1.386(13) .
C23 C24 1.396(12) .
C24 C25 1.379(11) .
C25 C26 1.422(10) .
C27 C30 1.559(10) .
C27 C28 1.560(10) .
C27 C29 1.570(10) .
C27' C28' 1.552(10) .
C27' C30' 1.563(10) .
C27' C29' 1.563(10) .
N31 C32 1.336(10) .
N31 C36 1.344(10) .
C32 C33 1.378(12) .
C33 C34 1.379(13) .
C34 C35 1.391(13) .
C34 C37 1.495(13) .
C35 C36 1.390(12) .
N38 C43 1.331(9) .
N38 C39 1.351(9) .
C39 C40 1.365(11) .
C40 C41 1.394(11) .
C41 C42 1.389(11) .
C41 C44 1.501(12) .
C42 C43 1.376(11) .
P1 F2 1.567(6) .
P1 F2 1.567(6) 2
P1 F3 1.575(6) 2
P1 F3 1.575(6) .
P1 F1 1.594(6) 2
P1 F1 1.594(6) .
P2 F8 1.5899 .
P2 F7 1.5900 .
P2 F10 1.5900 .
P2 F11 1.5901 .
P2 F12 1.5901 .
P2 F9 1.5902 .
C45 C46 1.3899 .
C45 C50 1.3902 .
C45 C51 1.5564 .
C46 C47 1.3898 .
C47 C48 1.3901 .
C48 C49 1.3900 .
C49 C50 1.3899 .
P2' F9' 1.5898 .
P2' F8' 1.5899 .
P2' F10' 1.5900 .
P2' F11' 1.5901 .
P2' F7' 1.5901 .
P2' F12' 1.5901 .
O3 C52 1.2400 .
C52 C53 1.4799 .
C52 C54 1.4799 .
O4 C55 1.2400 .
C55 C56 1.4800 .
C55 C57 1.4801 .
O5 C58 1.2398 .
C58 C60 1.4798 .
C58 C59 1.4800 .
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
O2 Ru O1 C3 171.2(6)
N38 Ru O1 C3 82.5(6)
N31 Ru O1 C3 -99.8(6)
N1 Ru O1 C3 -6.7(5)
N17 Ru O1 C3 173.1(5)
N11 Ru O1 C3 -9.5(7)
O1 Ru O2 C25 -178.2(6)
N38 Ru O2 C25 -90.8(6)
N31 Ru O2 C25 93.7(6)
N1 Ru O2 C25 -173.6(5)
N17 Ru O2 C25 2.6(5)
N11 Ru O2 C25 2.5(7)
O2 Ru N1 C10 178.5(6)
O1 Ru N1 C10 -176.8(7)
N38 Ru N1 C10 95.8(7)
N31 Ru N1 C10 -89.6(7)
N17 Ru N1 C10 3.3(8)
N11 Ru N1 C10 1.3(6)
O2 Ru N1 C2 -0.1(8)
O1 Ru N1 C2 4.6(5)
N38 Ru N1 C2 -82.8(5)
N31 Ru N1 C2 91.8(5)
N17 Ru N1 C2 -175.3(5)
N11 Ru N1 C2 -177.3(6)
C10 N1 C2 C3 179.1(7)
Ru N1 C2 C3 -2.1(8)
C10 N1 C2 C7 -0.2(11)
Ru N1 C2 C7 178.6(6)
Ru O1 C3 C2 7.9(9)
Ru O1 C3 C4 -172.6(6)
N1 C2 C3 O1 -3.4(11)
C7 C2 C3 O1 175.9(7)
N1 C2 C3 C4 177.0(7)
C7 C2 C3 C4 -3.7(12)
O1 C3 C4 C5 -176.6(8)
C2 C3 C4 C5 2.9(13)
C3 C4 C5 C6 -0.8(14)
C4 C5 C6 C7 -0.7(14)
C3 C2 C7 C8 -177.3(8)
N1 C2 C7 C8 2.0(12)
C3 C2 C7 C6 2.1(12)
N1 C2 C7 C6 -178.6(7)
C5 C6 C7 C8 179.4(9)
C5 C6 C7 C2 0.0(13)
C2 C7 C8 C9 -1.8(13)
C6 C7 C8 C9 178.8(9)
C7 C8 C9 C10 -0.1(13)
C2 N1 C10 C9 -1.9(11)
Ru N1 C10 C9 179.6(6)
C2 N1 C10 C12 176.0(7)
Ru N1 C10 C12 -2.5(10)
C8 C9 C10 N1 2.0(13)
C8 C9 C10 C12 -175.6(8)
O2 Ru N11 C12 -177.8(5)
O1 Ru N11 C12 3.3(8)
N38 Ru N11 C12 -86.5(6)
N31 Ru N11 C12 92.2(6)
N1 Ru N11 C12 0.3(5)
N17 Ru N11 C12 -178.0(6)
O2 Ru N11 C16 0.2(7)
O1 Ru N11 C16 -178.6(5)
N38 Ru N11 C16 91.6(6)
N31 Ru N11 C16 -89.7(6)
N1 Ru N11 C16 178.4(6)
N17 Ru N11 C16 0.1(5)
C16 N11 C12 C13 -0.7(11)
Ru N11 C12 C13 177.4(6)
C16 N11 C12 C10 -179.7(7)
Ru N11 C12 C10 -1.5(9)
N1 C10 C12 N11 2.3(10)
C9 C10 C12 N11 -179.8(8)
N1 C10 C12 C13 -176.5(7)
C9 C10 C12 C13 1.3(13)
N11 C12 C13 C14 1.0(12)
C10 C12 C13 C14 179.7(8)
C12 C13 C14 C15 -0.6(12)
C12 C13 C14 C27' 174.5(10)
C12 C13 C14 C27 -177.6(10)
C13 C14 C15 C16 0.2(11)
C27' C14 C15 C16 -174.5(10)
C27 C14 C15 C16 177.5(9)
C12 N11 C16 C15 0.2(11)
Ru N11 C16 C15 -177.9(5)
C12 N11 C16 C18 179.9(6)
Ru N11 C16 C18 1.8(8)
C14 C15 C16 N11 0.1(12)
C14 C15 C16 C18 -179.5(7)
O2 Ru N17 C18 177.6(7)
O1 Ru N17 C18 175.8(5)
N38 Ru N17 C18 -95.1(6)
N31 Ru N17 C18 89.2(6)
N1 Ru N17 C18 -4.5(7)
N11 Ru N17 C18 -2.5(6)
O2 Ru N17 C26 -0.7(5)
O1 Ru N17 C26 -2.5(8)
N38 Ru N17 C26 86.7(5)
N31 Ru N17 C26 -89.0(5)
N1 Ru N17 C26 177.2(4)
N11 Ru N17 C26 179.3(6)
C26 N17 C18 C19 0.7(11)
Ru N17 C18 C19 -177.5(5)
C26 N17 C18 C16 -177.5(6)
Ru N17 C18 C16 4.3(9)
N11 C16 C18 N17 -3.5(9)
C15 C16 C18 N17 176.2(7)
N11 C16 C18 C19 178.4(7)
C15 C16 C18 C19 -2.0(12)
N17 C18 C19 C20 -1.1(12)
C16 C18 C19 C20 177.0(7)
C18 C19 C20 C21 0.6(13)
C19 C20 C21 C26 0.2(12)
C19 C20 C21 C22 -177.2(8)
C26 C21 C22 C23 0.9(13)
C20 C21 C22 C23 178.2(9)
C21 C22 C23 C24 1.5(15)
C22 C23 C24 C25 -1.6(14)
Ru O2 C25 C24 176.2(6)
Ru O2 C25 C26 -4.2(9)
C23 C24 C25 O2 178.8(8)
C23 C24 C25 C26 -0.8(12)
C18 N17 C26 C21 0.1(11)
Ru N17 C26 C21 178.6(6)
C18 N17 C26 C25 -179.6(7)
Ru N17 C26 C25 -1.1(8)
C20 C21 C26 N17 -0.6(12)
C22 C21 C26 N17 177.0(7)
C20 C21 C26 C25 179.1(7)
C22 C21 C26 C25 -3.3(12)
O2 C25 C26 N17 3.4(10)
C24 C25 C26 N17 -177.0(7)
O2 C25 C26 C21 -176.4(7)
C24 C25 C26 C21 3.3(12)
C13 C14 C27 C30 132.8(14)
C15 C14 C27 C30 -44.2(16)
C27' C14 C27 C30 166(5)
C13 C14 C27 C28 9.6(17)
C15 C14 C27 C28 -167.4(11)
C27' C14 C27 C28 43(4)
C13 C14 C27 C29 -97.7(14)
C15 C14 C27 C29 85.3(14)
C27' C14 C27 C29 -64(5)
C13 C14 C27' C28' 2.5(18)
C15 C14 C27' C28' 177.1(13)
C27 C14 C27' C28' -148(6)
C13 C14 C27' C30' 125.2(13)
C15 C14 C27' C30' -60.1(16)
C27 C14 C27' C30' -25(4)
C13 C14 C27' C29' -127.3(14)
C15 C14 C27' C29' 47.3(18)
C27 C14 C27' C29' 82(5)
O2 Ru N31 C32 25.0(5)
O1 Ru N31 C32 -53.3(5)
N38 Ru N31 C32 -29(2)
N1 Ru N31 C32 -129.6(5)
N17 Ru N31 C32 100.0(5)
N11 Ru N31 C32 165.1(5)
O2 Ru N31 C36 -158.8(6)
O1 Ru N31 C36 122.9(6)
N38 Ru N31 C36 147(2)
N1 Ru N31 C36 46.6(6)
N17 Ru N31 C36 -83.7(6)
N11 Ru N31 C36 -18.7(6)
C36 N31 C32 C33 -2.7(11)
Ru N31 C32 C33 173.8(6)
N31 C32 C33 C34 0.2(13)
C32 C33 C34 C35 1.7(13)
C32 C33 C34 C37 -175.1(9)
C33 C34 C35 C36 -1.0(13)
C37 C34 C35 C36 175.7(9)
C32 N31 C36 C35 3.3(11)
Ru N31 C36 C35 -173.0(6)
C34 C35 C36 N31 -1.6(13)
O2 Ru N38 C43 156.8(6)
O1 Ru N38 C43 -124.8(6)
N31 Ru N38 C43 -149(2)
N1 Ru N38 C43 -48.4(6)
N17 Ru N38 C43 81.9(6)
N11 Ru N38 C43 16.8(6)
O2 Ru N38 C39 -27.9(5)
O1 Ru N38 C39 50.4(5)
N31 Ru N38 C39 26(3)
N1 Ru N38 C39 126.9(5)
N17 Ru N38 C39 -102.9(5)
N11 Ru N38 C39 -168.0(5)
C43 N38 C39 C40 -0.2(11)
Ru N38 C39 C40 -175.8(6)
N38 C39 C40 C41 0.5(12)
C39 C40 C41 C42 -0.7(12)
C39 C40 C41 C44 177.6(8)
C40 C41 C42 C43 0.5(12)
C44 C41 C42 C43 -177.7(8)
C39 N38 C43 C42 0.1(11)
Ru N38 C43 C42 175.4(6)
C41 C42 C43 N38 -0.3(13)
C50 C45 C46 C47 0.0
C51 C45 C46 C47 -175.5
C45 C46 C47 C48 0.0
C46 C47 C48 C49 0.0
C47 C48 C49 C50 0.0
C48 C49 C50 C45 0.0
C46 C45 C50 C49 0.0
C51 C45 C50 C49 175.6
