#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:12:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178805 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/59/4105903.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_4105903
loop_
_publ_author_name
'Hitoshi Miyasaka'
'Natsuko Motokawa'
'Tamiko Chiyo'
'Miho Takemura'
'Masahiro Yamashita'
'Hajime Sagayama'
'Taka-hisa Arima'
_publ_section_title
;
 Stepwise Neutral-Ionic Phase Transitions in a Covalently Bonded
 Donor/Acceptor Chain Compound
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5338
_journal_page_last               5345
_journal_paper_doi               10.1021/ja110007u
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C54 H32 F16 N4 O8 Ru2'
_chemical_formula_weight         1370.98
_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                121.201(2)
_cell_angle_beta                 96.222(10)
_cell_angle_gamma                90.121(4)
_cell_formula_units_Z            4
_cell_length_a                   14.803(2)
_cell_length_b                   21.2201(4)
_cell_length_c                   20.4174(9)
_cell_measurement_temperature    240(2)
_cell_volume                     5440.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.739
_diffrn_measured_fraction_theta_max 0.739
_diffrn_radiation_monochromator  silicon111
_diffrn_radiation_wavelength     0.68850
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30704
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.9362
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_F_000             2720
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00385(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1498
_refine_ls_number_reflns         14713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.412
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0634P)²+8.2521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                8684
_reflns_number_total             14713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110007u_si_003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        5440.6(9)
_cod_database_code               4105903
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
Ru1 Ru 0.93183(3) 0.49135(3) 1.01749(3) 0.02705(16) Uani 1 1 d
Ru2 Ru 0.06601(3) 1.01089(3) 0.98228(3) 0.02788(16) Uani 1 1 d
Ru3 Ru 0.56710(3) 0.47307(3) 0.48091(3) 0.02794(16) Uani 1 1 d
Ru4 Ru 0.43314(3) 1.02718(3) 0.51618(3) 0.02771(16) Uani 1 1 d
F1 F 0.9676(3) 0.3409(3) 0.7222(2) 0.0768(15) Uani 1 1 d
F2 F 0.8846(4) 0.3065(3) 0.5831(3) 0.1004(18) Uani 1 1 d
F3 F 0.7765(3) 0.5360(3) 0.8410(3) 0.0641(12) Uani 1 1 d
F4 F 0.6939(3) 0.5014(3) 0.7028(3) 0.0943(19) Uani 1 1 d
F5 F 0.7807(2) 0.6827(2) 1.0420(3) 0.0658(13) Uani 1 1 d
F6 F 0.7450(3) 0.8192(3) 1.0813(3) 0.0750(14) Uani 1 1 d
F7 F 1.0964(2) 0.7523(2) 1.0924(2) 0.0537(11) Uani 1 1 d
F8 F 1.0591(3) 0.8869(2) 1.1302(3) 0.0642(13) Uani 1 1 d
F9 F -0.0831(2) 0.7404(2) 0.9020(2) 0.0552(11) Uani 1 1 d
F10 F -0.0359(3) 0.6090(2) 0.8681(3) 0.0666(13) Uani 1 1 d
F11 F 0.2284(2) 0.8245(2) 0.9574(3) 0.0645(13) Uani 1 1 d
F12 F 0.2732(3) 0.6902(3) 0.9206(3) 0.0802(15) Uani 1 1 d
F13 F 0.0373(3) 1.1455(3) 1.2841(3) 0.0890(16) Uani 1 1 d
F14 F 0.1303(5) 1.1766(4) 1.4175(3) 0.139(3) Uani 1 1 d
F15 F 0.2400(3) 0.9658(3) 1.1483(3) 0.0764(14) Uani 1 1 d
F16 F 0.3331(4) 0.9963(4) 1.2815(4) 0.116(2) Uani 1 1 d
F17 F 0.5416(4) 0.6307(4) 0.7819(3) 0.0982(19) Uani 1 1 d
F18 F 0.6331(5) 0.7343(4) 0.9154(3) 0.140(3) Uani 1 1 d
F19 F 0.7336(3) 0.6852(3) 0.6465(3) 0.0794(15) Uani 1 1 d
F20 F 0.8277(4) 0.7875(3) 0.7795(4) 0.120(2) Uani 1 1 d
F21 F 0.4033(2) 0.6593(2) 0.4065(2) 0.0547(11) Uani 1 1 d
F22 F 0.4416(3) 0.7573(3) 0.3700(3) 0.0647(13) Uani 1 1 d
F23 F 0.7186(2) 0.6399(3) 0.4556(3) 0.0644(13) Uani 1 1 d
F24 F 0.7547(3) 0.7383(3) 0.4175(3) 0.0751(14) Uani 1 1 d
F25 F 0.2685(3) 0.8088(3) 0.3398(2) 0.0635(12) Uani 1 1 d
F26 F 0.1863(4) 0.7048(3) 0.2019(3) 0.0919(18) Uani 1 1 d
F27 F 0.4718(3) 0.8743(3) 0.2198(2) 0.0705(13) Uani 1 1 d
F28 F 0.3900(4) 0.7711(3) 0.0820(3) 0.0971(17) Uani 1 1 d
F29 F 0.2706(2) 0.8643(3) 0.5418(3) 0.0669(13) Uani 1 1 d
F30 F 0.2262(3) 0.7678(3) 0.5795(3) 0.0843(16) Uani 1 1 d
F31 F 0.5817(3) 0.8371(2) 0.5962(2) 0.0591(12) Uani 1 1 d
F32 F 0.5351(3) 0.7406(3) 0.6320(3) 0.0704(13) Uani 1 1 d
O101 O 0.9635(2) 0.3863(2) 0.9826(2) 0.0294(10) Uani 1 1 d
O102 O 0.9946(2) 0.5256(2) 1.1244(2) 0.0321(11) Uani 1 1 d
O103 O 0.9044(2) 0.5963(2) 1.0516(2) 0.0309(10) Uani 1 1 d
O104 O 0.8716(2) 0.4605(2) 0.9100(2) 0.0352(11) Uani 1 1 d
O201 O 0.0982(3) 0.9045(2) 0.9450(2) 0.0342(11) Uani 1 1 d
O202 O 0.1312(2) 1.0412(2) 1.0898(2) 0.0375(11) Uani 1 1 d
O203 O 0.0313(2) 1.1172(2) 1.0203(2) 0.0327(10) Uani 1 1 d
O204 O -0.0007(3) 0.9782(2) 0.8748(2) 0.0359(11) Uani 1 1 d
O301 O 0.5362(2) 0.4039(2) 0.5170(2) 0.0337(10) Uani 1 1 d
O302 O 0.6307(2) 0.5492(2) 0.5875(2) 0.0364(11) Uani 1 1 d
O303 O 0.5937(3) 0.5432(2) 0.4457(2) 0.0358(11) Uani 1 1 d
O304 O 0.5004(2) 0.3998(2) 0.3748(2) 0.0356(11) Uani 1 1 d
O401 O 0.4002(2) 0.9572(3) 0.5524(2) 0.0365(11) Uani 1 1 d
O402 O 0.4966(2) 1.1020(2) 0.6251(2) 0.0358(11) Uani 1 1 d
O403 O 0.4693(2) 1.0963(2) 0.4793(2) 0.0349(11) Uani 1 1 d
O404 O 0.3711(2) 0.9502(2) 0.4069(2) 0.0342(11) Uani 1 1 d
N1 N 0.6966(3) 0.4217(3) 0.4545(3) 0.0407(14) Uani 1 1 d
N2 N 0.2980(3) 1.0810(3) 0.5416(3) 0.0438(15) Uani 1 1 d
N3 N 0.3663(3) 1.0690(3) 0.9676(4) 0.0521(16) Uani 1 1 d
N4 N 0.6408(3) 0.4295(3) 1.0281(3) 0.0480(16) Uani 1 1 d
N5 N 0.8015(3) 0.4666(3) 1.0434(3) 0.0422(14) Uani 1 1 d
N6 N 0.2026(3) 1.0385(3) 0.9565(3) 0.0419(15) Uani 1 1 d
N7 N 0.8581(3) 0.4024(3) 0.4734(3) 0.0485(16) Uani 1 1 d
N8 N 0.8651(3) 0.8981(3) 0.4683(4) 0.0532(17) Uani 1 1 d
C1 C 0.5382(4) 0.5917(4) 0.4550(3) 0.0348(17) Uani 1 1 d
C2 C 0.4544(4) 0.9099(4) 0.5455(3) 0.0331(16) Uani 1 1 d
C3 C 0.4094(4) 0.9759(4) 0.9955(4) 0.041(2) Uani 1 1 d
C4 C 0.5884(4) 0.5250(4) 1.0049(4) 0.0382(19) Uani 1 1 d
C5 C 0.9611(4) 0.6363(4) 1.0442(3) 0.0291(17) Uani 1 1 d
C6 C 0.0440(4) 0.8640(4) 0.9531(3) 0.0288(17) Uani 1 1 d
C7 C 0.9120(4) 0.5208(5) 0.4946(4) 0.0421(19) Uani 1 1 d
C8 C 0.9103(4) 1.0196(5) 0.4952(4) 0.047(2) Uani 1 1 d
C9 C 0.5607(4) 0.6450(4) 0.4327(3) 0.0335(16) Uani 1 1 d
C10 C 0.4281(4) 0.8561(4) 0.5676(3) 0.0353(17) Uani 1 1 d
C11 C 0.0061(4) 0.7315(4) 0.9083(3) 0.0359(19) Uani 1 1 d
C12 C 1.0085(4) 0.7670(5) 1.0890(3) 0.0360(18) Uani 1 1 d
C13 C 0.7242(4) 0.4517(4) 1.0353(4) 0.0382(16) Uani 1 1 d
C14 C 0.4913(4) 0.6778(4) 0.4106(3) 0.0349(17) Uani 1 1 d
C15 C 0.5241(4) 1.0590(4) 0.9872(4) 0.0431(19) Uani 1 1 d
C16 C 0.4927(4) 0.8211(4) 0.5910(4) 0.0414(19) Uani 1 1 d
C17 C 0.4289(4) 1.0341(4) 0.9828(4) 0.0383(19) Uani 1 1 d
C18 C 0.2790(4) 1.0500(4) 0.9626(4) 0.0390(17) Uani 1 1 d
C19 C 0.5197(4) 0.5614(4) 0.9900(4) 0.0425(19) Uani 1 1 d
C20 C 0.5729(4) 0.4659(4) 1.0145(4) 0.0384(19) Uani 1 1 d
C21 C 0.9823(4) 0.5708(5) 0.5088(4) 0.050(2) Uani 1 1 d
C22 C 1.0232(4) 0.9281(5) 0.4879(4) 0.052(2) Uani 1 1 d
C23 C 0.7738(4) 0.4170(4) 0.4651(4) 0.0370(16) Uani 1 1 d
C24 C 0.9402(4) 0.7112(4) 1.0654(3) 0.0313(17) Uani 1 1 d
C25 C 0.0698(4) 0.7899(4) 0.9318(3) 0.0344(18) Uani 1 1 d
C26 C 0.9267(4) 0.4519(5) 0.4866(4) 0.0392(19) Uani 1 1 d
C27 C 0.9283(4) 0.9485(5) 0.4834(4) 0.041(2) Uani 1 1 d
C28 C 0.1361(4) 1.0554(4) 1.2124(4) 0.0435(18) Uani 1 1 d
C29 C 0.3726(4) 0.8442(4) 0.2838(3) 0.0346(17) Uani 1 1 d
C30 C 0.8745(4) 0.4393(4) 0.7849(4) 0.0377(17) Uani 1 1 d
C31 C 0.6348(4) 0.6550(4) 0.7104(4) 0.0390(17) Uani 1 1 d
C32 C 0.8506(4) 0.7326(5) 1.0646(4) 0.0401(19) Uani 1 1 d
C33 C 0.1608(4) 0.7716(5) 0.9344(4) 0.041(2) Uani 1 1 d
C34 C 0.2990(4) 0.8004(4) 0.2768(4) 0.0442(18) Uani 1 1 d
C35 C 0.3381(4) 0.8356(4) 0.5649(4) 0.0419(19) Uani 1 1 d
C36 C 0.6490(4) 0.6679(4) 0.4337(4) 0.0426(19) Uani 1 1 d
C37 C 0.7081(5) 0.6962(4) 0.7129(5) 0.053(2) Uani 1 1 d
C38 C 0.2853(6) 0.7350(4) 0.1385(5) 0.063(2) Uani 1 1 d
C39 C 0.7320(7) 0.7633(6) 0.8515(6) 0.086(3) Uani 1 1 d
C40 C 0.6669(5) 0.7177(4) 0.4141(4) 0.047(2) Uani 1 1 d
C41 C 0.3154(5) 0.7850(4) 0.5838(4) 0.050(2) Uani 1 1 d
C42 C 0.1090(5) 1.1080(5) 1.2818(4) 0.063(2) Uani 1 1 d
C43 C 0.9008(5) 0.3815(4) 0.7180(4) 0.0498(19) Uani 1 1 d
C44 C 0.4015(4) 0.8329(4) 0.2164(4) 0.0470(19) Uani 1 1 d
C45 C 0.6106(5) 0.6691(5) 0.7807(4) 0.062(2) Uani 1 1 d
C46 C 0.5991(5) 0.7512(4) 0.3925(4) 0.0453(19) Uani 1 1 d
C47 C 0.4675(6) 0.7713(5) 0.6102(4) 0.052(2) Uani 1 1 d
C48 C 0.5121(5) 0.7275(4) 0.3901(4) 0.0438(19) Uani 1 1 d
C49 C 0.2117(5) 1.0173(5) 1.2135(5) 0.058(2) Uani 1 1 d
C50 C 0.8034(4) 0.4781(4) 0.7778(4) 0.0455(18) Uani 1 1 d
C51 C 0.7884(6) 0.4013(5) 0.6380(5) 0.063(2) Uani 1 1 d
C52 C 0.2329(7) 1.0873(7) 1.3534(6) 0.087(4) Uani 1 1 d
C53 C 0.9017(5) 0.8585(4) 1.1076(4) 0.0478(19) Uani 1 1 d
C54 C 0.1198(5) 0.6441(4) 0.8929(4) 0.050(2) Uani 1 1 d
C55 C 0.3423(7) 0.4228(6) 0.7815(5) 0.075(3) Uani 1 1 d
C56 C 0.3380(7) 0.9224(6) 0.7801(5) 0.079(3) Uani 1 1 d
C57 C 0.5370(4) 0.6236(5) 0.9789(6) 0.068(3) Uani 1 1 d
C58 C 0.5410(5) 1.1194(6) 0.9727(6) 0.076(3) Uani 1 1 d
C59 C 0.7614(5) 0.4609(5) 0.7056(5) 0.063(3) Uani 1 1 d
C60 C 0.2976(7) 0.8680(6) 0.7894(5) 0.079(3) Uani 1 1 d
C61 C 0.2604(6) 1.0332(5) 1.2833(6) 0.071(3) Uani 1 1 d
C62 C 0.7560(6) 0.7497(5) 0.7821(6) 0.077(3) Uani 1 1 d
C63 C 0.0307(5) 0.6634(5) 0.8907(4) 0.047(2) Uani 1 1 d
C64 C 0.1383(7) 0.5200(6) 0.6990(5) 0.083(3) Uani 1 1 d
C65 C 0.8661(8) 0.9782(7) 0.3031(6) 0.093(3) Uani 1 1 d
C66 C 0.6589(7) 0.7226(6) 0.8487(5) 0.084(3) Uani 1 1 d
C67 C 0.1828(5) 0.7020(5) 0.9161(4) 0.049(2) Uani 1 1 d
C68 C 0.3584(6) 0.7793(5) 0.1457(4) 0.060(2) Uani 1 1 d
C69 C 0.8339(5) 0.8030(5) 1.0845(4) 0.048(2) Uani 1 1 d
C70 C 0.9889(4) 0.8365(5) 1.1086(4) 0.0393(19) Uani 1 1 d
C71 C 0.1581(7) 1.1239(6) 1.3514(5) 0.086(3) Uani 1 1 d
C72 C 1.0401(5) 0.8535(5) 0.4742(7) 0.084(3) Uani 1 1 d
C73 C 0.8572(6) 0.3641(5) 0.6468(4) 0.062(2) Uani 1 1 d
C74 C 0.3697(7) 0.3229(6) 0.8020(5) 0.091(3) Uani 1 1 d
C75 C 0.9658(5) 0.6448(5) 0.5196(6) 0.074(3) Uani 1 1 d
C76 C 0.3573(9) 0.8237(7) 0.8043(5) 0.098(4) Uani 1 1 d
C77 C 0.3086(6) 0.3675(6) 0.7900(5) 0.075(3) Uani 1 1 d
C78 C 0.8052(7) 0.9185(7) 0.2891(5) 0.077(3) Uani 1 1 d
C79 C 0.2008(6) 0.5786(7) 0.7118(5) 0.078(3) Uani 1 1 d
C80 C 0.2566(5) 0.7471(4) 0.2058(5) 0.059(2) Uani 1 1 d
C81 C 0.0113(6) 0.5929(6) 0.7002(4) 0.072(3) Uani 1 1 d
C82 C 0.9948(6) 0.9054(7) 0.2986(5) 0.076(3) Uani 1 1 d
C83 C 0.0714(6) 0.6491(6) 0.7118(5) 0.072(3) Uani 1 1 d
C84 C 0.1647(7) 0.6409(6) 0.7176(5) 0.075(3) Uani 1 1 d
C85 C 0.4308(6) 0.9330(5) 0.7857(5) 0.072(3) Uani 1 1 d
C86 C 0.8400(7) 0.8560(7) 0.2798(5) 0.081(3) Uani 1 1 d
C87 C -0.0912(6) 0.6005(6) 0.6946(5) 0.090(3) Uani 1 1 d
C88 C 0.9341(7) 0.8469(6) 0.2838(5) 0.080(3) Uani 1 1 d
C89 C 0.4337(6) 0.4371(5) 0.7855(5) 0.075(3) Uani 1 1 d
C90 C 0.0846(4) 1.0389(4) 1.1364(3) 0.0331(16) Uani 1 1 d
C91 C 1.0983(7) 0.8963(7) 0.3024(6) 0.106(4) Uani 1 1 d
C92 C 0.4882(6) 0.8880(6) 0.8002(5) 0.075(3) Uani 1 1 d
C93 C 0.7023(7) 0.9254(8) 0.2821(6) 0.119(3) Uani 1 1 d
C94 C 0.3038(7) 0.5717(7) 0.7192(6) 0.101(3) Uani 1 1 d
C95 C 0.5895(6) 0.8976(6) 0.8049(6) 0.100(3) Uani 1 1 d
C96 C 0.5985(6) 0.4122(6) 0.8047(6) 0.103(4) Uani 1 1 d
C97 C 0.4635(8) 0.3381(6) 0.8068(5) 0.087(3) Uani 1 1 d
C98 C 0.4509(8) 0.8346(6) 0.8106(5) 0.094(3) Uani 1 1 d
C99 C 0.4969(6) 0.3949(6) 0.7987(5) 0.069(3) Uani 1 1 d
C100 C 0.9601(8) 0.9701(6) 0.3080(5) 0.086(3) Uani 1 1 d
C101 C 0.0467(7) 0.5283(7) 0.6937(5) 0.084(3) Uani 1 1 d
C102 C 0.1937(7) 0.8574(7) 0.7816(6) 0.120(4) Uani 1 1 d
C103 C 0.2058(6) 0.3532(6) 0.7838(6) 0.107(4) Uani 1 1 d
C104 C 0.4192(4) 0.9021(4) 0.3608(3) 0.0324(16) Uani 1 1 d
C105 C 0.3784(5) 0.7504(4) 0.6067(4) 0.053(2) Uani 1 1 d
C106 C 0.9203(4) 0.4592(4) 0.8624(3) 0.0325(16) Uani 1 1 d
C107 C 0.5842(4) 0.5975(4) 0.6359(3) 0.0337(16) Uani 1 1 d
C108 C 0.2213(4) 1.0860(4) 0.5355(4) 0.0406(17) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0020 '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'
O O 0.0070 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0130 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.5120 0.7930 '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
O103 Ru1 O102 89.97(16) . .
O103 Ru1 O101 178.18(15) . .
O102 Ru1 O101 89.78(16) . .
O103 Ru1 O104 88.34(16) . .
O102 Ru1 O104 177.55(17) . .
O101 Ru1 O104 91.84(16) . .
O103 Ru1 N5 93.35(18) . .
O102 Ru1 N5 92.84(17) . .
O101 Ru1 N5 88.47(18) . .
O104 Ru1 N5 89.05(18) . .
O103 Ru1 Ru1 90.03(11) . 2_767
O102 Ru1 Ru1 89.67(11) . 2_767
O101 Ru1 Ru1 88.16(10) . 2_767
O104 Ru1 Ru1 88.55(11) . 2_767
N5 Ru1 Ru1 175.79(15) . 2_767
O201 Ru2 O204 90.61(17) . .
O201 Ru2 O202 88.27(17) . .
O204 Ru2 O202 178.44(17) . .
O201 Ru2 O203 178.85(15) . .
O204 Ru2 O203 89.34(16) . .
O202 Ru2 O203 91.76(17) . .
O201 Ru2 Ru2 89.80(11) . 2_577
O204 Ru2 Ru2 89.90(11) . 2_577
O202 Ru2 Ru2 89.01(11) . 2_577
O203 Ru2 Ru2 89.05(11) . 2_577
O201 Ru2 N6 91.69(18) . .
O204 Ru2 N6 94.19(17) . .
O202 Ru2 N6 86.93(17) . .
O203 Ru2 N6 89.46(18) . .
Ru2 Ru2 N6 175.63(14) 2_577 .
O303 Ru3 O301 178.08(15) . .
O303 Ru3 O304 90.45(16) . .
O301 Ru3 O304 89.31(16) . .
O303 Ru3 O302 88.46(17) . .
O301 Ru3 O302 91.72(16) . .
O304 Ru3 O302 177.92(16) . .
O303 Ru3 N1 93.97(18) . .
O301 Ru3 N1 87.95(18) . .
O304 Ru3 N1 93.77(18) . .
O302 Ru3 N1 88.08(18) . .
O303 Ru3 Ru3 90.00(12) . 2_666
O301 Ru3 Ru3 88.09(11) . 2_666
O304 Ru3 Ru3 89.75(11) . 2_666
O302 Ru3 Ru3 88.47(12) . 2_666
N1 Ru3 Ru3 174.67(14) . 2_666
O401 Ru4 O403 178.58(15) . .
O401 Ru4 O402 90.28(17) . .
O403 Ru4 O402 89.60(16) . .
O401 Ru4 O404 88.86(16) . .
O403 Ru4 O404 91.25(16) . .
O402 Ru4 O404 178.67(16) . .
O401 Ru4 Ru4 89.95(11) . 2_676
O403 Ru4 Ru4 88.64(11) . 2_676
O402 Ru4 Ru4 89.80(11) . 2_676
O404 Ru4 Ru4 89.19(11) . 2_676
O401 Ru4 N2 92.31(18) . .
O403 Ru4 N2 89.10(18) . .
O402 Ru4 N2 92.68(18) . .
O404 Ru4 N2 88.36(18) . .
Ru4 Ru4 N2 176.63(14) 2_676 .
C5 O101 Ru1 119.9(4) 2_767 .
C106 O102 Ru1 118.0(4) 2_767 .
C5 O103 Ru1 119.0(4) . .
C106 O104 Ru1 118.6(3) . .
C6 O201 Ru2 117.9(4) . .
C90 O202 Ru2 117.5(3) . .
C6 O203 Ru2 118.1(4) 2_577 .
C90 O204 Ru2 116.9(4) 2_577 .
C1 O301 Ru3 120.3(4) 2_666 .
C107 O302 Ru3 118.7(3) . .
C1 O303 Ru3 119.0(4) . .
C107 O304 Ru3 117.8(4) 2_666 .
C2 O401 Ru4 118.1(4) . .
C104 O402 Ru4 117.5(4) 2_676 .
C2 O403 Ru4 118.5(4) 2_676 .
C104 O404 Ru4 117.9(3) . .
C23 N1 Ru3 155.8(5) . .
C108 N2 Ru4 158.2(5) . .
C17 N3 C18 119.6(6) . .
C13 N4 C20 119.3(6) . .
C13 N5 Ru1 158.6(5) . .
C18 N6 Ru2 158.7(5) . .
C23 N7 C26 119.9(6) . .
C27 N8 C108 118.0(6) . 2_676
O303 C1 O301 122.6(6) . 2_666
O303 C1 C9 118.5(6) . .
O301 C1 C9 118.9(5) 2_666 .
O401 C2 O403 124.8(6) . 2_676
O401 C2 C10 118.2(6) . .
O403 C2 C10 117.1(5) 2_676 .
C15 C3 C17 122.3(6) 2_677 .
C19 C4 C20 123.5(6) . .
O103 C5 O101 122.9(6) . 2_767
O103 C5 C24 119.6(6) . .
O101 C5 C24 117.5(5) 2_767 .
O203 C6 O201 125.0(6) 2_577 .
O203 C6 C25 116.8(5) 2_577 .
O201 C6 C25 118.2(6) . .
C26 C7 C21 122.7(6) . .
C22 C8 C27 123.3(6) 2_776 .
C36 C9 C14 115.6(6) . .
C36 C9 C1 123.9(6) . .
C14 C9 C1 120.5(5) . .
C35 C10 C16 114.8(6) . .
C35 C10 C2 122.7(6) . .
C16 C10 C2 122.5(6) . .
F9 C11 C63 116.8(6) . .
F9 C11 C25 120.9(7) . .
C63 C11 C25 122.3(6) . .
F7 C12 C70 118.1(6) . .
F7 C12 C24 120.0(7) . .
C70 C12 C24 121.9(6) . .
N5 C13 N4 173.5(7) . .
F21 C14 C48 118.5(6) . .
F21 C14 C9 121.0(6) . .
C48 C14 C9 120.5(6) . .
C3 C15 C58 124.3(6) 2_677 .
C3 C15 C17 116.7(7) 2_677 .
C58 C15 C17 119.0(6) . .
F31 C16 C47 118.4(6) . .
F31 C16 C10 119.8(7) . .
C47 C16 C10 121.8(6) . .
N3 C17 C3 123.2(6) . .
N3 C17 C15 115.8(7) . .
C3 C17 C15 121.0(6) . .
N6 C18 N3 173.6(7) . .
C4 C19 C20 115.5(7) . 2_667
C4 C19 C57 123.1(6) . .
C20 C19 C57 121.4(6) 2_667 .
N4 C20 C4 123.4(6) . .
N4 C20 C19 115.7(7) . 2_667
C4 C20 C19 121.0(6) . 2_667
C7 C21 C26 116.4(7) . 2_766
C7 C21 C75 122.2(6) . .
C26 C21 C75 121.3(6) 2_766 .
C8 C22 C27 116.5(7) 2_776 .
C8 C22 C72 124.4(7) 2_776 .
C27 C22 C72 119.1(6) . .
N1 C23 N7 172.2(7) . .
C32 C24 C12 115.5(7) . .
C32 C24 C5 122.5(6) . .
C12 C24 C5 122.0(6) . .
C11 C25 C33 114.2(7) . .
C11 C25 C6 122.7(6) . .
C33 C25 C6 123.1(6) . .
N7 C26 C7 123.3(6) . .
N7 C26 C21 115.8(7) . 2_766
C7 C26 C21 120.8(6) . 2_766
N8 C27 C8 124.1(6) . .
N8 C27 C22 115.7(7) . .
C8 C27 C22 120.2(6) . .
C49 C28 C42 118.6(7) . .
C49 C28 C90 120.3(7) . .
C42 C28 C90 121.0(6) . .
C34 C29 C44 117.5(6) . .
C34 C29 C104 121.4(6) . .
C44 C29 C104 121.1(6) . .
C43 C30 C50 117.7(6) . .
C43 C30 C106 121.7(6) . .
C50 C30 C106 120.7(6) . .
C45 C31 C37 117.3(7) . .
C45 C31 C107 121.6(6) . .
C37 C31 C107 121.0(6) . .
F5 C32 C69 119.5(6) . .
F5 C32 C24 119.7(7) . .
C69 C32 C24 120.8(6) . .
F11 C33 C67 119.2(6) . .
F11 C33 C25 119.1(7) . .
C67 C33 C25 121.7(7) . .
F25 C34 C29 120.1(6) . .
F25 C34 C80 118.8(7) . .
C29 C34 C80 121.2(7) . .
F29 C35 C41 118.1(6) . .
F29 C35 C10 120.0(7) . .
C41 C35 C10 121.8(7) . .
F23 C36 C40 118.9(6) . .
F23 C36 C9 118.9(7) . .
C40 C36 C9 122.2(6) . .
F19 C37 C62 118.8(8) . .
F19 C37 C31 119.6(7) . .
C62 C37 C31 121.5(9) . .
C80 C38 C68 117.0(7) . .
C66 C39 C62 117.3(8) . .
C36 C40 F24 119.1(7) . .
C36 C40 C46 123.1(6) . .
F24 C40 C46 117.8(7) . .
F30 C41 C35 118.3(7) . .
F30 C41 C105 118.1(7) . .
C35 C41 C105 123.6(7) . .
F13 C42 C28 121.1(7) . .
F13 C42 C71 118.3(8) . .
C28 C42 C71 120.6(9) . .
F1 C43 C30 119.7(6) . .
F1 C43 C73 119.8(7) . .
C30 C43 C73 120.5(7) . .
F27 C44 C68 119.3(7) . .
F27 C44 C29 120.1(6) . .
C68 C44 C29 120.7(7) . .
F17 C45 C31 120.0(7) . .
F17 C45 C66 119.8(8) . .
C31 C45 C66 120.2(8) . .
C48 C46 C40 114.7(7) . .
C16 C47 F32 117.1(7) . .
C16 C47 C105 123.4(7) . .
F32 C47 C105 119.5(8) . .
F22 C48 C46 118.9(7) . .
F22 C48 C14 117.2(6) . .
C46 C48 C14 123.8(6) . .
F15 C49 C28 120.8(6) . .
F15 C49 C61 118.6(8) . .
C28 C49 C61 120.6(9) . .
F3 C50 C59 118.6(7) . .
F3 C50 C30 120.2(6) . .
C59 C50 C30 121.1(8) . .
C73 C51 C59 117.0(7) . .
C71 C52 C61 118.3(8) . .
C70 C53 C69 114.3(7) . .
C63 C54 C67 112.9(7) . .
C89 C55 C77 122.6(9) . .
C60 C56 C85 122.2(10) . .
F4 C59 C50 118.1(9) . .
F4 C59 C51 121.5(7) . .
C50 C59 C51 120.4(8) . .
C56 C60 C76 116.7(10) . .
C56 C60 C102 120.5(11) . .
C76 C60 C102 122.8(11) . .
F16 C61 C52 121.1(8) . .
F16 C61 C49 118.5(10) . .
C52 C61 C49 120.4(9) . .
F20 C62 C37 117.9(10) . .
F20 C62 C39 121.2(9) . .
C37 C62 C39 120.9(9) . .
C11 C63 C54 124.6(7) . .
C11 C63 F10 118.8(7) . .
C54 C63 F10 116.5(8) . .
C101 C64 C79 119.2(10) . .
C100 C65 C78 118.7(10) . .
C39 C66 F18 119.2(9) . .
C39 C66 C45 122.7(9) . .
F18 C66 C45 118.1(10) . .
F12 C67 C33 116.9(7) . .
F12 C67 C54 118.8(7) . .
C33 C67 C54 124.3(7) . .
F28 C68 C44 117.7(8) . .
F28 C68 C38 120.4(7) . .
C44 C68 C38 121.9(8) . .
C32 C69 F6 117.3(7) . .
C32 C69 C53 123.9(7) . .
F6 C69 C53 118.8(8) . .
F8 C70 C12 118.0(6) . .
F8 C70 C53 118.3(7) . .
C12 C70 C53 123.7(6) . .
F14 C71 C52 120.0(9) . .
F14 C71 C42 118.5(10) . .
C52 C71 C42 121.5(9) . .
C51 C73 F2 118.5(7) . .
C51 C73 C43 123.2(8) . .
F2 C73 C43 118.3(8) . .
C97 C74 C77 118.4(10) . .
C98 C76 C60 121.3(11) . .
C55 C77 C74 119.0(9) . .
C55 C77 C103 120.3(10) . .
C74 C77 C103 120.7(11) . .
C86 C78 C65 119.2(10) . .
C86 C78 C93 121.0(11) . .
C65 C78 C93 119.8(11) . .
C84 C79 C64 117.9(10) . .
C84 C79 C94 121.4(10) . .
C64 C79 C94 120.7(11) . .
F26 C80 C38 119.2(7) . .
F26 C80 C34 119.0(8) . .
C38 C80 C34 121.8(7) . .
C83 C81 C101 118.9(9) . .
C83 C81 C87 120.7(10) . .
C101 C81 C87 120.4(10) . .
C100 C82 C88 119.2(10) . .
C100 C82 C91 121.0(10) . .
C88 C82 C91 119.8(10) . .
C84 C83 C81 119.4(10) . .
C83 C84 C79 122.7(10) . .
C56 C85 C92 119.8(9) . .
C78 C86 C88 122.5(10) . .
C86 C88 C82 119.0(10) . .
C55 C89 C99 120.3(10) . .
O204 C90 O202 126.6(5) 2_577 .
O204 C90 C28 117.2(5) 2_577 .
O202 C90 C28 116.2(5) . .
C98 C92 C85 119.6(9) . .
C98 C92 C95 119.8(11) . .
C85 C92 C95 120.7(11) . .
C99 C97 C74 122.0(10) . .
C92 C98 C76 120.5(11) . .
C97 C99 C89 117.8(9) . .
C97 C99 C96 122.3(9) . .
C89 C99 C96 120.0(10) . .
C65 C100 C82 121.3(10) . .
C64 C101 C81 121.9(10) . .
O402 C104 O404 125.5(6) 2_676 .
O402 C104 C29 117.0(6) 2_676 .
O404 C104 C29 117.5(5) . .
C47 C105 C41 114.5(7) . .
O104 C106 O102 125.1(5) . 2_767
O104 C106 C30 118.0(5) . .
O102 C106 C30 117.0(5) 2_767 .
O304 C107 O302 125.0(5) 2_666 .
O304 C107 C31 118.3(6) 2_666 .
O302 C107 C31 116.7(5) . .
N2 C108 N8 171.7(7) . 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O103 2.017(4) .
Ru1 O102 2.018(4) .
Ru1 O101 2.031(4) .
Ru1 O104 2.031(4) .
Ru1 N5 2.187(5) .
Ru1 Ru1 2.3021(9) 2_767
Ru2 O201 2.051(4) .
Ru2 O204 2.054(4) .
Ru2 O202 2.058(4) .
Ru2 O203 2.057(4) .
Ru2 Ru2 2.2815(9) 2_577
Ru2 N6 2.292(5) .
Ru3 O303 2.014(4) .
Ru3 O301 2.023(4) .
Ru3 O304 2.031(4) .
Ru3 O302 2.035(4) .
Ru3 N1 2.186(5) .
Ru3 Ru3 2.2984(9) 2_666
Ru4 O401 2.050(4) .
Ru4 O403 2.058(4) .
Ru4 O402 2.058(4) .
Ru4 O404 2.064(4) .
Ru4 Ru4 2.2780(9) 2_676
Ru4 N2 2.280(5) .
F1 C43 1.339(8) .
F2 C73 1.350(9) .
F3 C50 1.344(8) .
F4 C59 1.335(9) .
F5 C32 1.337(8) .
F6 C69 1.364(8) .
F7 C12 1.341(7) .
F8 C70 1.351(8) .
F9 C11 1.335(7) .
F10 C63 1.365(8) .
F11 C33 1.351(8) .
F12 C67 1.364(8) .
F13 C42 1.318(9) .
F14 C71 1.342(11) .
F15 C49 1.326(9) .
F16 C61 1.325(10) .
F17 C45 1.315(9) .
F18 C66 1.351(11) .
F19 C37 1.348(9) .
F20 C62 1.351(11) .
F21 C14 1.341(7) .
F22 C48 1.355(8) .
F23 C36 1.340(8) .
F24 C40 1.354(7) .
F25 C34 1.335(8) .
F26 C80 1.343(9) .
F27 C44 1.333(8) .
F28 C68 1.355(9) .
F29 C35 1.338(8) .
F30 C41 1.350(8) .
F31 C16 1.340(7) .
F32 C47 1.352(8) .
O101 C5 1.281(7) 2_767
O102 C106 1.264(6) 2_767
O103 C5 1.268(7) .
O104 C106 1.260(7) .
O201 C6 1.258(7) .
O202 C90 1.256(7) .
O203 C6 1.267(7) 2_577
O204 C90 1.255(7) 2_577
O301 C1 1.277(7) 2_666
O302 C107 1.266(7) .
O303 C1 1.267(7) .
O304 C107 1.254(7) 2_666
O401 C2 1.247(7) .
O402 C104 1.262(7) 2_676
O403 C2 1.267(7) 2_676
O404 C104 1.259(7) .
N1 C23 1.153(7) .
N2 C108 1.139(7) .
N3 C17 1.296(8) .
N3 C18 1.331(8) .
N4 C13 1.285(7) .
N4 C20 1.360(8) .
N5 C13 1.158(7) .
N6 C18 1.135(7) .
N7 C23 1.301(8) .
N7 C26 1.359(9) .
N8 C27 1.307(9) .
N8 C108 1.329(7) 2_676
C1 O301 1.277(7) 2_666
C1 C9 1.471(9) .
C2 O403 1.267(7) 2_676
C2 C10 1.493(9) .
C3 C15 1.358(9) 2_677
C3 C17 1.423(10) .
C4 C19 1.380(9) .
C4 C20 1.389(10) .
C5 O101 1.281(7) 2_767
C5 C24 1.458(9) .
C6 O203 1.267(7) 2_577
C6 C25 1.462(9) .
C7 C26 1.406(10) .
C7 C21 1.380(10) .
C8 C22 1.357(10) 2_776
C8 C27 1.430(10) .
C9 C36 1.388(8) .
C9 C14 1.403(9) .
C10 C35 1.387(9) .
C10 C16 1.402(9) .
C11 C63 1.357(10) .
C11 C25 1.392(10) .
C12 C70 1.356(10) .
C12 C24 1.397(9) .
C14 C48 1.366(9) .
C15 C3 1.358(9) 2_677
C15 C58 1.483(11) .
C15 C17 1.481(8) .
C16 C47 1.367(10) .
C19 C20 1.461(8) 2_667
C19 C57 1.477(11) .
C20 C19 1.461(8) 2_667
C21 C26 1.441(9) 2_766
C21 C75 1.492(11) .
C22 C8 1.357(10) 2_776
C22 C27 1.477(8) .
C22 C72 1.487(11) .
C24 C32 1.403(9) .
C25 C33 1.405(9) .
C26 C21 1.441(8) 2_766
C28 C49 1.387(10) .
C28 C42 1.378(10) .
C28 C90 1.515(8) .
C29 C34 1.377(9) .
C29 C44 1.385(9) .
C29 C104 1.488(8) .
C30 C43 1.379(9) .
C30 C50 1.378(9) .
C30 C106 1.489(8) .
C31 C45 1.394(10) .
C31 C37 1.372(10) .
C31 C107 1.479(8) .
C32 C69 1.362(10) .
C33 C67 1.372(10) .
C34 C80 1.369(9) .
C35 C41 1.368(10) .
C36 C40 1.343(10) .
C37 C62 1.380(11) .
C38 C80 1.376(11) .
C38 C68 1.376(12) .
C39 C66 1.360(14) .
C39 C62 1.380(14) .
C40 C46 1.392(10) .
C41 C105 1.376(11) .
C42 C71 1.394(11) .
C43 C73 1.380(9) .
C44 C68 1.372(10) .
C45 C66 1.370(11) .
C46 C48 1.367(9) .
C47 C105 1.373(11) .
C49 C61 1.393(10) .
C50 C59 1.391(10) .
C51 C73 1.342(12) .
C51 C59 1.406(12) .
C52 C71 1.363(15) .
C52 C61 1.399(14) .
C53 C70 1.376(9) .
C53 C69 1.390(10) .
C54 C63 1.385(11) .
C54 C67 1.379(11) .
C55 C89 1.370(12) .
C55 C77 1.373(13) .
C56 C60 1.405(13) .
C56 C85 1.375(12) .
C60 C76 1.415(15) .
C60 C102 1.533(13) .
C64 C101 1.368(13) .
C64 C79 1.442(14) .
C65 C100 1.402(14) .
C65 C78 1.436(15) .
C74 C97 1.406(14) .
C74 C77 1.402(14) .
C76 C98 1.384(14) .
C77 C103 1.531(12) .
C78 C86 1.351(13) .
C78 C93 1.529(13) .
C79 C84 1.378(13) .
C79 C94 1.531(13) .
C81 C83 1.387(13) .
C81 C101 1.414(14) .
C81 C87 1.524(12) .
C82 C100 1.391(13) .
C82 C88 1.409(13) .
C82 C91 1.543(13) .
C83 C84 1.393(12) .
C85 C92 1.400(13) .
C86 C88 1.406(13) .
C89 C99 1.397(12) .
C90 O204 1.255(7) 2_577
C92 C98 1.382(14) .
C92 C95 1.499(12) .
C96 C99 1.525(12) .
C97 C99 1.395(14) .
C104 O402 1.262(6) 2_676
C106 O102 1.264(6) 2_767
C107 O304 1.254(7) 2_666
C108 N8 1.329(7) 2_676
