#------------------------------------------------------------------------------
#$Date: 2017-09-25 02:35:48 +0300 (Mon, 25 Sep 2017) $
#$Revision: 201216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/29/4332920.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332920
loop_
_publ_author_name
'Fabre, Muriel'
'Jaud, Joël'
'Hliwa, Mohamed'
'Launay, Jean-Pierre'
'Bonvoisin, Jacques'
_publ_section_title
;
 On the Role of the Bridging Dicyanamidobenzene Ligand in a New Binuclear
 Ruthenium Complex:  [{Ru(tpy)(thd)}2(μ-dicyd)][PF6] with tpy =
 2,2‘:6‘,2‘ ‘-Terpyridine and thd =
 2,2,6,6-Tetramethyl-3,5-heptanedione
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9332
_journal_page_last               9345
_journal_paper_doi               10.1021/ic061085t
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C60 H64 F12 N10 O4 P2 Ru2'
_chemical_formula_sum            'C60 H64 F12 N10 O4 P2 Ru2'
_chemical_formula_weight         1481.302
_chemical_name_common            '[Ru(tpy)(tmhd)-(dcb)-Ru(tpy)(tmhd)](PF6)2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 107.960(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.246(2)
_cell_length_b                   30.008(2)
_cell_length_c                   20.150(2)
_cell_measurement_temperature    298
_cell_volume                     15672(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.109
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18099
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         0.00
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parrallelipedic
_exptl_crystal_F_000             6014
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.06000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         17767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.502
_refine_ls_R_factor_all          0.2567
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          11.412
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+ (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                4313
_reflns_number_total             17767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061085tsup1.cif
_cod_data_source_block           global
_cod_original_cell_volume        15672.(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4332920
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X+ 1/2,-Y+ 1/2,-Z'
'+X+ 1/2,+Y+ 1/2,+Z'
'-X,+Y,-Z+ 1/2'
'+X,-Y,+Z+ 1/2'
'+X+ 1/2,-Y+ 1/2,+Z+ 1/2'
'-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
Ru1 Ru 0.26885(2) 0.47489(2) 0.02006(3) 0.0415(2) Uani 1 1 d .
Ru31 Ru 0.01197(2) 0.27916(2) 0.48660(3) 0.0397(2) Uani 1 1 d .
P1 P 0.25187(11) 0.18416(10) 0.24009(15) 0.0749(8) Uani 1 1 d .
P2 P 0.0000 0.45098(17) 0.2500 0.0922(14) Uani 1 2 d S
P3 P 0.0000 0.07787(13) 0.7500 0.0740(11) Uani 1 2 d S
F1 F 0.2060(2) 0.1822(2) 0.2741(3) 0.115(2) Uani 1 1 d .
F2 F 0.2729(4) 0.2256(3) 0.2838(6) 0.198(5) Uani 1 1 d .
F3 F 0.2159(4) 0.2138(4) 0.1803(6) 0.208(5) Uani 1 1 d .
F4 F 0.2953(3) 0.1851(3) 0.2059(4) 0.158(3) Uani 1 1 d .
F5 F 0.2256(4) 0.1455(3) 0.1911(5) 0.176(4) Uani 1 1 d .
F6 F 0.2810(3) 0.1523(4) 0.2927(5) 0.236(6) Uani 1 1 d .
F7 F -0.0290(3) 0.4134(3) 0.1995(4) 0.155(3) Uani 1 1 d .
F8 F 0.0429(3) 0.4514(3) 0.2126(4) 0.162(3) Uani 1 1 d .
F9 F 0.0311(3) 0.4871(3) 0.3056(5) 0.186(4) Uani 1 1 d .
F10 F 0.0000 0.0271(3) 0.7500 0.193(6) Uani 1 2 d S
F11 F 0.0505(3) 0.0790(3) 0.7279(4) 0.145(3) Uani 1 1 d .
F12 F 0.0000 0.1302(3) 0.7500 0.173(5) Uani 1 2 d S
F13 F 0.0307(4) 0.0785(4) 0.8283(4) 0.200(5) Uani 1 1 d .
O1 O 0.29418(19) 0.41018(18) 0.0359(3) 0.0508(14) Uani 1 1 d .
O2 O 0.20931(18) 0.45909(17) 0.0558(3) 0.0476(14) Uani 1 1 d .
O31 O 0.03914(18) 0.34316(17) 0.5087(3) 0.0450(13) Uani 1 1 d .
O32 O -0.04654(18) 0.29456(17) 0.5259(3) 0.0465(13) Uani 1 1 d .
N1 N 0.3061(3) 0.5027(2) 0.1183(4) 0.0578(19) Uani 1 1 d .
N2 N 0.2383(2) 0.53526(19) 0.0069(4) 0.0429(16) Uani 1 1 d .
N3 N 0.2196(2) 0.4680(2) -0.0802(3) 0.0417(15) Uani 1 1 d .
N4 N 0.3266(2) 0.4887(2) -0.0157(3) 0.0464(16) Uani 1 1 d .
N5 N 0.3960(3) 0.4990(3) -0.0662(4) 0.091(3) Uani 1 1 d .
N31 N -0.0342(2) 0.2892(2) 0.3849(3) 0.0464(17) Uani 1 1 d .
N32 N -0.0226(2) 0.2217(2) 0.4670(4) 0.0465(16) Uani 1 1 d .
N33 N 0.0465(2) 0.2483(2) 0.5802(3) 0.0487(17) Uani 1 1 d .
N34 N 0.0714(2) 0.2653(2) 0.4541(3) 0.0446(16) Uani 1 1 d .
N35 N 0.1481(2) 0.2520(3) 0.4190(3) 0.060(2) Uani 1 1 d .
C1 C 0.3394(4) 0.4826(4) 0.1733(6) 0.080(3) Uani 1 1 d .
C2 C 0.3559(5) 0.5043(5) 0.2387(6) 0.115(4) Uani 1 1 d .
C3 C 0.3369(7) 0.5446(6) 0.2457(8) 0.145(6) Uani 1 1 d .
C4 C 0.3039(5) 0.5659(4) 0.1890(6) 0.102(4) Uani 1 1 d .
C5 C 0.2885(4) 0.5439(3) 0.1253(5) 0.069(3) Uani 1 1 d .
C6 C 0.2514(3) 0.5638(3) 0.0611(5) 0.055(2) Uani 1 1 d .
C7 C 0.2279(4) 0.6046(3) 0.0546(6) 0.079(3) Uani 1 1 d .
C8 C 0.1914(4) 0.6149(3) -0.0080(7) 0.088(3) Uani 1 1 d .
C9 C 0.1763(3) 0.5847(3) -0.0621(5) 0.067(3) Uani 1 1 d .
C10 C 0.2013(3) 0.5428(3) -0.0526(5) 0.050(2) Uani 1 1 d .
C11 C 0.1897(3) 0.5055(3) -0.1017(5) 0.048(2) Uani 1 1 d .
C12 C 0.1534(3) 0.5065(3) -0.1670(5) 0.065(3) Uani 1 1 d .
C13 C 0.1459(4) 0.4698(4) -0.2087(5) 0.073(3) Uani 1 1 d .
C14 C 0.1773(4) 0.4327(3) -0.1881(5) 0.073(3) Uani 1 1 d .
C15 C 0.2142(3) 0.4335(3) -0.1222(5) 0.054(2) Uani 1 1 d .
C16 C 0.2756(3) 0.3799(3) 0.0644(4) 0.0427(19) Uani 1 1 d .
C17 C 0.2338(3) 0.3850(3) 0.0870(5) 0.059(2) Uani 1 1 d .
C18 C 0.2030(3) 0.4227(3) 0.0824(4) 0.051(2) Uani 1 1 d .
C19 C 0.3038(3) 0.3349(3) 0.0711(5) 0.061(2) Uani 1 1 d .
C20 C 0.1560(4) 0.4233(3) 0.1096(7) 0.083(3) Uani 1 1 d .
C21 C 0.2979(4) 0.3182(4) -0.0057(5) 0.102(4) Uani 1 1 d .
C22 C 0.2852(5) 0.2995(3) 0.1127(7) 0.118(5) Uani 1 1 d .
C23 C 0.3617(4) 0.3458(4) 0.1063(6) 0.107(4) Uani 1 1 d .
C24 C 0.1636(5) 0.4605(5) 0.1609(8) 0.142(6) Uani 1 1 d .
C25 C 0.1470(7) 0.3797(6) 0.1391(13) 0.271(13) Uani 1 1 d .
C26 C 0.1074(5) 0.4361(5) 0.0423(9) 0.160(7) Uani 1 1 d .
C27 C 0.3611(3) 0.4928(3) -0.0368(5) 0.061(3) Uani 1 1 d .
C28 C 0.4466(3) 0.4988(3) -0.0328(5) 0.060(2) Uani 1 1 d .
C29 C 0.4812(3) 0.5106(4) -0.0694(5) 0.089(4) Uani 1 1 d .
C30 C 0.4669(3) 0.4888(3) 0.0381(5) 0.068(3) Uani 1 1 d .
C31 C -0.0341(3) 0.3243(3) 0.3436(4) 0.053(2) Uani 1 1 d .
C32 C -0.0652(4) 0.3256(4) 0.2749(5) 0.074(3) Uani 1 1 d .
C33 C -0.0970(5) 0.2916(5) 0.2487(6) 0.108(4) Uani 1 1 d .
C34 C -0.0986(4) 0.2537(4) 0.2904(6) 0.085(3) Uani 1 1 d .
C35 C -0.0661(3) 0.2537(3) 0.3590(5) 0.059(2) Uani 1 1 d .
C36 C -0.0594(4) 0.2157(3) 0.4090(6) 0.063(3) Uani 1 1 d .
C37 C -0.0893(4) 0.1760(4) 0.3966(6) 0.085(3) Uani 1 1 d .
C38 C -0.0778(5) 0.1457(4) 0.4496(8) 0.098(4) Uani 1 1 d .
C39 C -0.0408(4) 0.1531(3) 0.5109(7) 0.083(3) Uani 1 1 d .
C40 C -0.0128(4) 0.1908(3) 0.5206(6) 0.062(3) Uani 1 1 d .
C41 C 0.0284(4) 0.2068(3) 0.5838(5) 0.064(3) Uani 1 1 d .
C42 C 0.0455(5) 0.1814(4) 0.6451(7) 0.093(4) Uani 1 1 d .
C43 C 0.0844(5) 0.1980(5) 0.7012(7) 0.112(5) Uani 1 1 d .
C44 C 0.1062(4) 0.2364(4) 0.6959(5) 0.085(3) Uani 1 1 d .
C45 C 0.0864(3) 0.2622(4) 0.6363(5) 0.073(3) Uani 1 1 d .
C46 C 0.0267(3) 0.3691(3) 0.5488(4) 0.0451(19) Uani 1 1 d .
C47 C -0.0103(3) 0.3599(3) 0.5817(4) 0.054(2) Uani 1 1 d .
C48 C -0.0441(3) 0.3242(3) 0.5702(4) 0.046(2) Uani 1 1 d .
C49 C 0.0559(3) 0.4140(3) 0.5622(5) 0.059(2) Uani 1 1 d .
C50 C -0.0830(4) 0.3181(3) 0.6103(5) 0.067(3) Uani 1 1 d .
C51 C 0.0329(4) 0.4503(3) 0.5972(6) 0.093(4) Uani 1 1 d .
C52 C 0.1114(3) 0.4018(4) 0.6091(6) 0.100(4) Uani 1 1 d .
C53 C 0.0582(4) 0.4322(3) 0.4914(6) 0.090(3) Uani 1 1 d .
C54 C -0.0816(6) 0.3538(5) 0.6637(9) 0.187(8) Uani 1 1 d .
C55 C -0.1353(4) 0.3113(5) 0.5609(7) 0.133(5) Uani 1 1 d .
C56 C -0.0685(6) 0.2745(4) 0.6502(7) 0.140(6) Uani 1 1 d .
C57 C 0.1092(3) 0.2589(3) 0.4411(4) 0.0450(19) Uani 1 1 d .
C58 C 0.1975(3) 0.2506(3) 0.4607(4) 0.048(2) Uani 1 1 d .
C59 C 0.2133(3) 0.2609(3) 0.5329(4) 0.055(2) Uani 1 1 d .
C60 C 0.2361(3) 0.2402(3) 0.4306(5) 0.067(3) Uani 1 1 d .
H1 H 0.3520 0.4536 0.1667 0.096 Uiso 1 1 d R
H2 H 0.3802 0.4900 0.2777 0.139 Uiso 1 1 d R
H3 H 0.3450 0.5600 0.2894 0.174 Uiso 1 1 d R
H4 H 0.2905 0.5952 0.1911 0.123 Uiso 1 1 d R
H7 H 0.2384 0.6243 0.0940 0.095 Uiso 1 1 d R
H8 H 0.1754 0.6437 -0.0123 0.106 Uiso 1 1 d R
H9 H 0.1510 0.5908 -0.1062 0.080 Uiso 1 1 d R
H12 H 0.1347 0.5337 -0.1822 0.078 Uiso 1 1 d R
H13 H 0.1184 0.4693 -0.2520 0.087 Uiso 1 1 d R
H14 H 0.1733 0.4073 -0.2182 0.088 Uiso 1 1 d R
H15 H 0.2370 0.4085 -0.1072 0.065 Uiso 1 1 d R
H17 H 0.2228 0.3607 0.1100 0.071 Uiso 1 1 d R
H21A H 0.3151 0.2900 -0.0037 0.122 Uiso 1 1 d R
H21B H 0.3130 0.3396 -0.0290 0.122 Uiso 1 1 d R
H21C H 0.2619 0.3148 -0.0309 0.122 Uiso 1 1 d R
H22A H 0.3043 0.2724 0.1151 0.141 Uiso 1 1 d R
H22B H 0.2494 0.2941 0.0889 0.141 Uiso 1 1 d R
H22C H 0.2892 0.3100 0.1591 0.141 Uiso 1 1 d R
H23A H 0.3821 0.3191 0.1123 0.129 Uiso 1 1 d R
H23B H 0.3660 0.3593 0.1509 0.129 Uiso 1 1 d R
H23C H 0.3728 0.3663 0.0772 0.129 Uiso 1 1 d R
H24A H 0.1356 0.4626 0.1802 0.170 Uiso 1 1 d R
H24B H 0.1667 0.4880 0.1383 0.170 Uiso 1 1 d R
H24C H 0.1951 0.4547 0.1977 0.170 Uiso 1 1 d R
H25A H 0.1171 0.3811 0.1547 0.325 Uiso 1 1 d R
H25B H 0.1768 0.3728 0.1778 0.325 Uiso 1 1 d R
H25C H 0.1422 0.3569 0.1042 0.325 Uiso 1 1 d R
H26A H 0.0759 0.4366 0.0542 0.192 Uiso 1 1 d R
H26B H 0.1048 0.4143 0.0066 0.192 Uiso 1 1 d R
H26C H 0.1132 0.4650 0.0254 0.192 Uiso 1 1 d R
H29 H 0.4673 0.5177 -0.1181 0.107 Uiso 1 1 d R
H30 H 0.4438 0.4817 0.0642 0.081 Uiso 1 1 d R
H31 H -0.0118 0.3489 0.3627 0.064 Uiso 1 1 d R
H32 H -0.0639 0.3503 0.2452 0.089 Uiso 1 1 d R
H33 H -0.1200 0.2927 0.2017 0.129 Uiso 1 1 d R
H34 H -0.1197 0.2280 0.2737 0.102 Uiso 1 1 d R
H37 H -0.1156 0.1717 0.3527 0.102 Uiso 1 1 d R
H38 H -0.0964 0.1181 0.4434 0.118 Uiso 1 1 d R
H39 H -0.0344 0.1314 0.5476 0.099 Uiso 1 1 d R
H42 H 0.0288 0.1534 0.6460 0.112 Uiso 1 1 d R
H43 H 0.0978 0.1806 0.7429 0.134 Uiso 1 1 d R
H44 H 0.1346 0.2468 0.7342 0.102 Uiso 1 1 d R
H45 H 0.1011 0.2909 0.6335 0.088 Uiso 1 1 d R
H47 H -0.0110 0.3813 0.6167 0.065 Uiso 1 1 d R
H51A H 0.0533 0.4770 0.6033 0.112 Uiso 1 1 d R
H51B H 0.0324 0.4396 0.6419 0.112 Uiso 1 1 d R
H51C H -0.0017 0.4567 0.5686 0.112 Uiso 1 1 d R
H52A H 0.1321 0.4283 0.6197 0.120 Uiso 1 1 d R
H52B H 0.1265 0.3812 0.5846 0.120 Uiso 1 1 d R
H52C H 0.1097 0.3884 0.6516 0.120 Uiso 1 1 d R
H53A H 0.0760 0.4602 0.4977 0.108 Uiso 1 1 d R
H53B H 0.0236 0.4361 0.4609 0.108 Uiso 1 1 d R
H53C H 0.0760 0.4111 0.4711 0.108 Uiso 1 1 d R
H54A H -0.1070 0.3483 0.6868 0.224 Uiso 1 1 d R
H54B H -0.0879 0.3823 0.6411 0.224 Uiso 1 1 d R
H54C H -0.0478 0.3535 0.6972 0.224 Uiso 1 1 d R
H55A H -0.1601 0.3074 0.5856 0.159 Uiso 1 1 d R
H55B H -0.1358 0.2857 0.5321 0.159 Uiso 1 1 d R
H55C H -0.1438 0.3374 0.5322 0.159 Uiso 1 1 d R
H56A H -0.0912 0.2678 0.6770 0.168 Uiso 1 1 d R
H56B H -0.0339 0.2778 0.6809 0.168 Uiso 1 1 d R
H56C H -0.0697 0.2508 0.6178 0.168 Uiso 1 1 d R
H59 H 0.1880 0.2682 0.5555 0.066 Uiso 1 1 d R
H60 H 0.2261 0.2327 0.3820 0.081 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'
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'
Ru Ru -1.2594 0.8363 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_radiation_wavelength
0.71073
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
N4 Ru1 N2 96.3(2) . .
N4 Ru1 O2 178.5(2) . .
N2 Ru1 O2 84.9(2) . .
N4 Ru1 O1 89.3(2) . .
N2 Ru1 O1 174.4(2) . .
O2 Ru1 O1 89.5(2) . .
N4 Ru1 N3 90.9(2) . .
N2 Ru1 N3 80.8(3) . .
O2 Ru1 N3 88.5(2) . .
O1 Ru1 N3 98.3(2) . .
N4 Ru1 N1 93.0(3) . .
N2 Ru1 N1 79.8(3) . .
O2 Ru1 N1 88.0(2) . .
O1 Ru1 N1 100.8(3) . .
N3 Ru1 N1 160.6(3) . .
N32 Ru31 N34 98.1(3) . .
N32 Ru31 O32 83.8(2) . .
N34 Ru31 O32 176.6(2) . .
N32 Ru31 N33 80.9(3) . .
N34 Ru31 N33 91.1(2) . .
O32 Ru31 N33 86.4(2) . .
N32 Ru31 O31 172.1(2) . .
N34 Ru31 O31 89.5(2) . .
O32 Ru31 O31 88.67(19) . .
N33 Ru31 O31 101.0(2) . .
N32 Ru31 N31 79.6(3) . .
N34 Ru31 N31 90.7(2) . .
O32 Ru31 N31 92.4(2) . .
N33 Ru31 N31 160.5(3) . .
O31 Ru31 N31 98.4(2) . .
F6 P1 F2 95.2(7) . .
F6 P1 F4 91.0(5) . .
F2 P1 F4 92.2(5) . .
F6 P1 F5 90.8(7) . .
F2 P1 F5 173.6(7) . .
F4 P1 F5 89.9(5) . .
F6 P1 F3 173.3(8) . .
F2 P1 F3 90.9(7) . .
F4 P1 F3 91.7(5) . .
F5 P1 F3 83.0(6) . .
F6 P1 F1 89.2(4) . .
F2 P1 F1 89.2(4) . .
F4 P1 F1 178.5(5) . .
F5 P1 F1 88.6(4) . .
F3 P1 F1 88.0(4) . .
F7 P2 F7 87.5(7) . 2
F7 P2 F8 91.0(4) . 2
F7 P2 F8 89.6(4) 2 2
F7 P2 F8 89.7(4) . .
F7 P2 F8 91.0(4) 2 .
F8 P2 F8 179.2(8) 2 .
F7 P2 F9 176.3(6) . .
F7 P2 F9 88.8(5) 2 .
F8 P2 F9 88.4(4) 2 .
F8 P2 F9 91.1(5) . .
F7 P2 F9 88.8(5) . 2
F7 P2 F9 176.3(6) 2 2
F8 P2 F9 91.1(5) 2 2
F8 P2 F9 88.4(4) . 2
F9 P2 F9 94.9(8) . 2
F10 P3 F13 90.7(5) . 2_556
F10 P3 F13 90.7(5) . .
F13 P3 F13 178.6(9) 2_556 .
F10 P3 F12 180.000(2) . .
F13 P3 F12 89.3(5) 2_556 .
F13 P3 F12 89.3(5) . .
F10 P3 F11 91.3(3) . 2_556
F13 P3 F11 92.6(5) 2_556 2_556
F13 P3 F11 87.4(5) . 2_556
F12 P3 F11 88.7(3) . 2_556
F10 P3 F11 91.3(3) . .
F13 P3 F11 87.4(5) 2_556 .
F13 P3 F11 92.5(5) . .
F12 P3 F11 88.7(3) . .
F11 P3 F11 177.5(6) 2_556 .
C16 O1 Ru1 126.1(5) . .
C18 O2 Ru1 126.0(5) . .
C46 O31 Ru31 125.0(5) . .
C48 O32 Ru31 124.4(5) . .
C1 N1 C5 119.8(8) . .
C1 N1 Ru1 127.5(7) . .
C5 N1 Ru1 112.2(6) . .
C10 N2 C6 124.1(7) . .
C10 N2 Ru1 116.7(5) . .
C6 N2 Ru1 118.7(6) . .
C15 N3 C11 120.1(7) . .
C15 N3 Ru1 128.1(6) . .
C11 N3 Ru1 111.7(5) . .
C27 N4 Ru1 174.1(7) . .
C27 N5 C28 124.4(8) . .
C31 N31 C35 119.6(7) . .
C31 N31 Ru31 127.7(6) . .
C35 N31 Ru31 112.6(6) . .
C36 N32 C40 121.3(8) . .
C36 N32 Ru31 119.9(6) . .
C40 N32 Ru31 118.0(6) . .
C41 N33 C45 116.6(8) . .
C41 N33 Ru31 113.2(6) . .
C45 N33 Ru31 130.1(6) . .
C57 N34 Ru31 173.3(6) . .
C57 N35 C58 124.0(7) . .
N1 C1 C2 120.2(10) . .
C3 C2 C1 119.5(12) . .
C2 C3 C4 120.5(13) . .
C3 C4 C5 118.8(12) . .
N1 C5 C4 121.1(10) . .
N1 C5 C6 116.3(8) . .
C4 C5 C6 122.7(10) . .
N2 C6 C7 119.5(9) . .
N2 C6 C5 112.6(7) . .
C7 C6 C5 127.7(9) . .
C6 C7 C8 118.2(10) . .
C9 C8 C7 121.9(9) . .
C8 C9 C10 117.7(9) . .
N2 C10 C9 118.3(8) . .
N2 C10 C11 115.1(7) . .
C9 C10 C11 126.5(9) . .
N3 C11 C12 119.9(8) . .
N3 C11 C10 115.4(7) . .
C12 C11 C10 124.6(8) . .
C13 C12 C11 119.7(9) . .
C12 C13 C14 120.3(9) . .
C13 C14 C15 117.8(9) . .
N3 C15 C14 121.9(8) . .
O1 C16 C17 124.5(7) . .
O1 C16 C19 114.4(6) . .
C17 C16 C19 121.0(7) . .
C16 C17 C18 128.1(8) . .
O2 C18 C17 125.3(7) . .
O2 C18 C20 112.5(7) . .
C17 C18 C20 122.3(8) . .
C22 C19 C16 114.7(7) . .
C22 C19 C23 110.8(9) . .
C16 C19 C23 105.3(7) . .
C22 C19 C21 111.3(9) . .
C16 C19 C21 107.2(7) . .
C23 C19 C21 107.1(8) . .
C25 C20 C24 112.7(13) . .
C25 C20 C18 112.9(9) . .
C24 C20 C18 107.5(8) . .
C25 C20 C26 110.5(13) . .
C24 C20 C26 107.7(10) . .
C18 C20 C26 105.1(9) . .
N4 C27 N5 174.0(10) . .
N5 C28 C30 122.6(7) . .
N5 C28 C29 119.2(8) . .
C30 C28 C29 118.2(7) . .
C30 C29 C28 121.9(8) 5_665 .
C29 C30 C28 119.9(7) 5_665 .
N31 C31 C32 121.8(9) . .
C33 C32 C31 119.7(10) . .
C32 C33 C34 120.7(10) . .
C35 C34 C33 117.3(10) . .
N31 C35 C34 120.9(9) . .
N31 C35 C36 113.8(8) . .
C34 C35 C36 125.1(9) . .
N32 C36 C37 121.2(10) . .
N32 C36 C35 113.6(8) . .
C37 C36 C35 125.3(10) . .
C38 C37 C36 116.1(10) . .
C39 C38 C37 122.3(11) . .
C40 C39 C38 120.0(11) . .
C39 C40 N32 119.0(10) . .
C39 C40 C41 129.7(10) . .
N32 C40 C41 111.2(7) . .
N33 C41 C42 121.4(10) . .
N33 C41 C40 116.3(8) . .
C42 C41 C40 122.2(10) . .
C43 C42 C41 119.2(11) . .
C44 C43 C42 120.1(11) . .
C43 C44 C45 119.5(11) . .
N33 C45 C44 122.8(10) . .
O31 C46 C47 124.5(7) . .
O31 C46 C49 115.6(7) . .
C47 C46 C49 119.9(7) . .
C48 C47 C46 128.1(7) . .
O32 C48 C47 123.7(7) . .
O32 C48 C50 113.6(7) . .
C47 C48 C50 122.7(7) . .
C51 C49 C46 116.0(7) . .
C51 C49 C53 108.2(8) . .
C46 C49 C53 108.0(7) . .
C51 C49 C52 110.3(8) . .
C46 C49 C52 104.6(7) . .
C53 C49 C52 109.5(8) . .
C55 C50 C54 112.6(11) . .
C55 C50 C56 105.9(10) . .
C54 C50 C56 106.7(11) . .
C55 C50 C48 110.0(8) . .
C54 C50 C48 115.0(8) . .
C56 C50 C48 105.9(8) . .
N34 C57 N35 173.2(8) . .
N35 C58 C60 118.4(7) . .
N35 C58 C59 124.0(6) . .
C60 C58 C59 117.5(7) . .
C60 C59 C58 119.3(7) 7_556 .
C59 C60 C58 123.2(8) 7_556 .
N1 C1 H1 118.2 . .
C2 C1 H1 121.6 . .
C3 C2 H2 120.6 . .
C1 C2 H2 119.9 . .
C2 C3 H3 123.1 . .
C4 C3 H3 116.4 . .
C3 C4 H4 123.5 . .
C5 C4 H4 117.8 . .
C6 C7 H7 117.5 . .
C8 C7 H7 124.3 . .
C9 C8 H8 120.4 . .
C7 C8 H8 117.6 . .
C8 C9 H9 124.0 . .
C10 C9 H9 118.3 . .
C13 C12 H12 121.8 . .
C11 C12 H12 118.5 . .
C12 C13 H13 120.0 . .
C14 C13 H13 119.7 . .
C13 C14 H14 120.6 . .
C15 C14 H14 121.5 . .
N3 C15 H15 118.6 . .
C14 C15 H15 119.4 . .
C16 C17 H17 119.7 . .
C18 C17 H17 112.2 . .
C19 C21 H21A 109.6 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.2 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 110.6 . .
C19 C22 H22B 107.4 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 110.4 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 H23A 110.5 . .
C19 C23 H23B 109.2 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 108.8 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 H24A 111.9 . .
C20 C24 H24B 109.1 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 107.4 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C20 C25 H25A 110.6 . .
C20 C25 H25B 108.2 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.6 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C20 C26 H26A 110.9 . .
C20 C26 H26B 108.3 . .
H26A C26 H26B 109.5 . .
C20 C26 H26C 109.2 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.4 . .
C30 C29 H29 119.7 5_665 .
C28 C29 H29 118.4 . .
C29 C30 H30 120.8 5_665 .
C28 C30 H30 119.3 . .
N31 C31 H31 118.5 . .
C32 C31 H31 119.7 . .
C33 C32 H32 119.0 . .
C31 C32 H32 121.2 . .
C32 C33 H33 120.6 . .
C34 C33 H33 118.7 . .
C35 C34 H34 118.6 . .
C33 C34 H34 124.0 . .
C38 C37 H37 124.0 . .
C36 C37 H37 119.9 . .
C39 C38 H38 118.4 . .
C37 C38 H38 119.3 . .
C40 C39 H39 119.9 . .
C38 C39 H39 120.1 . .
C43 C42 H42 123.2 . .
C41 C42 H42 117.5 . .
C44 C43 H43 119.0 . .
C42 C43 H43 120.8 . .
C43 C44 H44 119.4 . .
C45 C44 H44 121.1 . .
N33 C45 H45 117.8 . .
C44 C45 H45 119.4 . .
C48 C47 H47 118.5 . .
C46 C47 H47 113.4 . .
C49 C51 H51A 110.4 . .
C49 C51 H51B 108.6 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.4 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.3 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.6 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C49 C53 H53A 110.4 . .
C49 C53 H53B 108.8 . .
H53A C53 H53B 109.5 . .
C49 C53 H53C 109.2 . .
H53A C53 H53C 109.4 . .
H53B C53 H53C 109.5 . .
C50 C54 H54A 111.2 . .
C50 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C50 C54 H54C 107.7 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C50 C55 H55A 110.8 . .
C50 C55 H55B 110.4 . .
H55A C55 H55B 109.5 . .
C50 C55 H55C 107.2 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C50 C56 H56A 111.9 . .
C50 C56 H56B 107.2 . .
H56A C56 H56B 109.5 . .
C50 C56 H56C 109.3 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C60 C59 H59 120.7 7_556 .
C58 C59 H59 120.0 . .
C59 C60 H60 118.2 7_556 .
C58 C60 H60 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N4 1.967(6) .
Ru1 N2 1.977(6) .
Ru1 O2 2.024(5) .
Ru1 O1 2.053(5) .
Ru1 N3 2.062(6) .
Ru1 N1 2.099(7) .
Ru31 N32 1.946(6) .
Ru31 N34 1.969(6) .
Ru31 O32 2.039(5) .
Ru31 N33 2.051(7) .
Ru31 O31 2.057(5) .
Ru31 N31 2.069(6) .
P1 F6 1.466(8) .
P1 F2 1.531(8) .
P1 F4 1.542(6) .
P1 F5 1.548(8) .
P1 F3 1.573(9) .
P1 F1 1.601(6) .
P2 F7 1.560(7) .
P2 F7 1.560(7) 2
P2 F8 1.574(6) 2
P2 F8 1.574(6) .
P2 F9 1.601(8) .
P2 F9 1.601(8) 2
P3 F10 1.522(10) .
P3 F13 1.542(8) 2_556
P3 F13 1.542(8) .
P3 F12 1.569(10) .
P3 F11 1.571(6) 2_556
P3 F11 1.571(6) .
O1 C16 1.260(8) .
O2 C18 1.251(9) .
O31 C46 1.243(8) .
O32 C48 1.249(8) .
N1 C1 1.340(11) .
N1 C5 1.350(11) .
N2 C10 1.328(10) .
N2 C6 1.347(10) .
N3 C15 1.317(9) .
N3 C11 1.376(9) .
N4 C27 1.150(8) .
N5 C27 1.280(9) .
N5 C28 1.334(10) .
N31 C31 1.342(10) .
N31 C35 1.371(10) .
N32 C36 1.296(10) .
N32 C40 1.386(10) .
N33 C41 1.348(11) .
N33 C45 1.369(10) .
N34 C57 1.154(8) .
N35 C57 1.286(9) .
N35 C58 1.352(9) .
C1 C2 1.413(14) .
C2 C3 1.338(16) .
C3 C4 1.374(17) .
C4 C5 1.388(13) .
C5 C6 1.499(12) .
C6 C7 1.367(12) .
C7 C8 1.381(13) .
C8 C9 1.380(13) .
C9 C10 1.413(11) .
C10 C11 1.463(11) .
C11 C12 1.382(11) .
C12 C13 1.363(12) .
C13 C14 1.386(13) .
C14 C15 1.398(12) .
C16 C17 1.361(10) .
C16 C19 1.538(10) .
C17 C18 1.394(11) .
C18 C20 1.541(10) .
C19 C22 1.533(12) .
C19 C23 1.553(12) .
C19 C21 1.588(12) .
C20 C25 1.488(16) .
C20 C24 1.493(14) .
C20 C26 1.623(16) .
C28 C30 1.396(11) .
C28 C29 1.410(10) .
C29 C30 1.360(11) 5_665
C30 C29 1.360(11) 5_665
C31 C32 1.383(11) .
C32 C33 1.338(15) .
C33 C34 1.423(15) .
C34 C35 1.393(12) .
C35 C36 1.497(12) .
C36 C37 1.421(12) .
C37 C38 1.363(14) .
C38 C39 1.350(14) .
C39 C40 1.345(12) .
C40 C41 1.494(13) .
C41 C42 1.403(13) .
C42 C43 1.381(15) .
C43 C44 1.316(15) .
C44 C45 1.391(13) .
C46 C47 1.394(10) .
C46 C49 1.546(10) .
C47 C48 1.384(10) .
C48 C50 1.527(10) .
C49 C51 1.532(11) .
C49 C53 1.547(12) .
C49 C52 1.558(12) .
C50 C55 1.479(13) .
C50 C54 1.510(14) .
C50 C56 1.521(14) .
C58 C60 1.401(10) .
C58 C59 1.419(10) .
C59 C60 1.346(10) 7_556
C60 C59 1.346(10) 7_556
C1 H1 0.9602 .
C2 H2 0.9600 .
C3 H3 0.9600 .
C4 H4 0.9600 .
C7 H7 0.9599 .
C8 H8 0.9600 .
C9 H9 0.9597 .
C12 H12 0.9600 .
C13 H13 0.9600 .
C14 H14 0.9599 .
C15 H15 0.9598 .
C17 H17 0.9600 .
C21 H21A 0.9602 .
C21 H21B 0.9602 .
C21 H21C 0.9598 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9599 .
C24 H24B 0.9598 .
C24 H24C 0.9601 .
C25 H25A 0.9606 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9599 .
C26 H26B 0.9602 .
C26 H26C 0.9599 .
C29 H29 0.9600 .
C30 H30 0.9601 .
C31 H31 0.9599 .
C32 H32 0.9600 .
C33 H33 0.9601 .
C34 H34 0.9599 .
C37 H37 0.9600 .
C38 H38 0.9601 .
C39 H39 0.9599 .
C42 H42 0.9600 .
C43 H43 0.9603 .
C44 H44 0.9600 .
C45 H45 0.9599 .
C47 H47 0.9601 .
C51 H51A 0.9599 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9599 .
C52 H52B 0.9603 .
C52 H52C 0.9600 .
C53 H53A 0.9599 .
C53 H53B 0.9598 .
C53 H53C 0.9599 .
C54 H54A 0.9602 .
C54 H54B 0.9599 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9602 .
C55 H55C 0.9600 .
C56 H56A 0.9601 .
C56 H56B 0.9601 .
C56 H56C 0.9602 .
C59 H59 0.9601 .
C60 H60 0.9601 .
