#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/26/7102649.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_7102649
loop_
_publ_author_name
'Polson, Matthew I J'
'Hanan, Garry S'
'Taylor, Nicholas J'
'Hasenknopf, Bernold'
'Thouvenot, René'
_publ_section_title
;
 The first solid state structure of a triruthenium polypyridyl complex.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1314
_journal_page_last               1315
_journal_paper_doi               10.1039/b401276c
_journal_year                    2004
_chemical_formula_sum            'C90.7 H79.05 F36 N24.35 P6 Ru3'
_chemical_formula_weight         2683.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                116.385(6)
_cell_angle_beta                 95.147(6)
_cell_angle_gamma                96.653(6)
_cell_formula_units_Z            2
_cell_length_a                   12.406(3)
_cell_length_b                   22.388(6)
_cell_length_c                   22.576(6)
_cell_measurement_temperature    150(2)
_cell_volume                     5509(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_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  0.1274
_diffrn_reflns_av_sigmaI/netI    0.1625
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34439
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.610
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2679
_refine_diff_density_max         1.664
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.595
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         19390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.595
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                10319
_reflns_number_total             19390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401276c.txt
_cod_data_source_block           ru1057m
_cod_original_formula_sum        'C90.70 H79.05 F36 N24.35 P6 Ru3'
_cod_database_code               7102649
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 0.28374(7) 0.49363(4) 0.28544(4) 0.0328(2) Uani 1 1 d . . .
Ru2 Ru 0.33357(7) 0.75928(4) 0.26669(5) 0.0340(2) Uani 1 1 d . . .
Ru3 Ru -0.01858(7) 0.22561(4) 0.10193(5) 0.0360(3) Uani 1 1 d . . .
N1 N 0.2423(6) 0.5593(4) 0.2472(4) 0.032(2) Uani 1 1 d . . .
C2 C 0.2923(8) 0.6237(5) 0.2676(5) 0.033(3) Uani 1 1 d . . .
H2 H 0.3553 0.6417 0.3014 0.039 Uiso 1 1 calc R . .
N3 N 0.2572(6) 0.6636(4) 0.2424(4) 0.033(2) Uani 1 1 d . . .
C4 C 0.1634(8) 0.6383(4) 0.1962(5) 0.029(2) Uani 1 1 d . . .
C5 C 0.1084(8) 0.5753(5) 0.1749(5) 0.031(3) Uani 1 1 d . . .
H5 H 0.0430 0.5589 0.1430 0.037 Uiso 1 1 calc R . .
C6 C 0.1490(8) 0.5344(5) 0.2004(5) 0.030(3) Uani 1 1 d . . .
C7 C 0.1311(8) 0.6846(5) 0.1697(5) 0.032(3) Uani 1 1 d . . .
N8 N 0.2001(6) 0.7447(4) 0.1980(4) 0.034(2) Uani 1 1 d . . .
C9 C 0.1732(8) 0.7900(5) 0.1773(6) 0.041(3) Uani 1 1 d . . .
H9 H 0.2211 0.8322 0.1940 0.049 Uiso 1 1 calc R . .
C10 C 0.0813(9) 0.7778(6) 0.1341(6) 0.049(3) Uani 1 1 d . . .
H10 H 0.0647 0.8119 0.1222 0.059 Uiso 1 1 calc R . .
C11 C 0.0104(9) 0.7157(5) 0.1065(6) 0.047(3) Uani 1 1 d . . .
H11 H -0.0543 0.7061 0.0756 0.056 Uiso 1 1 calc R . .
C12 C 0.0382(9) 0.6704(5) 0.1259(5) 0.038(3) Uani 1 1 d . . .
H12 H -0.0079 0.6274 0.1086 0.046 Uiso 1 1 calc R . .
N13 N 0.1494(6) 0.4337(4) 0.2135(4) 0.033(2) Uani 1 1 d . . .
C14 C 0.1146(8) 0.3667(5) 0.1915(5) 0.032(3) Uani 1 1 d . . .
H14 H 0.1523 0.3450 0.2127 0.039 Uiso 1 1 calc R . .
N15 N 0.0308(6) 0.3289(4) 0.1421(4) 0.029(2) Uani 1 1 d . . .
C16 C -0.0243(7) 0.3587(5) 0.1100(5) 0.027(2) Uani 1 1 d . . .
C17 C 0.0132(7) 0.4269(5) 0.1286(5) 0.032(3) Uani 1 1 d . . .
H17 H -0.0220 0.4478 0.1055 0.039 Uiso 1 1 calc R . .
C18 C 0.0995(8) 0.4644(5) 0.1793(5) 0.029(2) Uani 1 1 d . . .
C19 C -0.1134(8) 0.3157(5) 0.0581(5) 0.033(3) Uani 1 1 d . . .
N20 N -0.1321(7) 0.2491(4) 0.0465(4) 0.040(2) Uani 1 1 d . . .
C21 C -0.2156(9) 0.2072(5) 0.0006(6) 0.049(3) Uani 1 1 d . . .
H21 H -0.2281 0.1613 -0.0078 0.058 Uiso 1 1 calc R . .
C22 C -0.2850(9) 0.2268(5) -0.0353(6) 0.052(3) Uani 1 1 d . . .
H22 H -0.3441 0.1945 -0.0674 0.062 Uiso 1 1 calc R . .
C23 C -0.2707(9) 0.2924(6) -0.0258(6) 0.050(3) Uani 1 1 d . . .
H23 H -0.3181 0.3067 -0.0506 0.060 Uiso 1 1 calc R . .
C24 C -0.1800(9) 0.3379(5) 0.0235(5) 0.043(3) Uani 1 1 d . . .
H24 H -0.1659 0.3839 0.0323 0.051 Uiso 1 1 calc R . .
N25 N 0.3766(7) 0.4412(5) 0.2172(5) 0.053(3) Uani 1 1 d . . .
C26 C 0.4022(9) 0.4525(6) 0.1658(7) 0.058(4) Uani 1 1 d . . .
H26 H 0.3782 0.4893 0.1614 0.070 Uiso 1 1 calc R . .
C27 C 0.4633(10) 0.4117(8) 0.1183(7) 0.081(5) Uani 1 1 d . . .
H27 H 0.4815 0.4209 0.0829 0.098 Uiso 1 1 calc R . .
C28 C 0.4963(12) 0.3568(7) 0.1254(9) 0.090(6) Uani 1 1 d . . .
H28 H 0.5349 0.3274 0.0931 0.107 Uiso 1 1 calc R . .
C29 C 0.4754(13) 0.3456(7) 0.1743(7) 0.074(5) Uani 1 1 d . . .
H29 H 0.5007 0.3090 0.1786 0.089 Uiso 1 1 calc R . .
C30 C 0.4158(10) 0.3866(6) 0.2218(7) 0.056(4) Uani 1 1 d . . .
C31 C 0.3855(11) 0.3794(5) 0.2790(6) 0.056(4) Uani 1 1 d . . .
N32 N 0.3180(7) 0.4211(4) 0.3157(5) 0.044(3) Uani 1 1 d . . .
C33 C 0.2763(11) 0.4151(6) 0.3663(6) 0.063(4) Uani 1 1 d . . .
H33 H 0.2266 0.4435 0.3890 0.076 Uiso 1 1 calc R . .
C34 C 0.3060(15) 0.3679(7) 0.3851(8) 0.108(7) Uani 1 1 d . . .
H34 H 0.2766 0.3627 0.4203 0.129 Uiso 1 1 calc R . .
C35 C 0.3811(16) 0.3273(7) 0.3508(7) 0.096(6) Uani 1 1 d . . .
H35 H 0.4071 0.2973 0.3657 0.115 Uiso 1 1 calc R . .
C36 C 0.4168(13) 0.3303(6) 0.2971(8) 0.087(5) Uani 1 1 d . . .
H36 H 0.4622 0.2999 0.2721 0.104 Uiso 1 1 calc R . .
N37 N 0.2014(8) 0.5438(4) 0.3616(5) 0.053(3) Uani 1 1 d . . .
C38 C 0.0949(9) 0.5358(6) 0.3681(7) 0.057(4) Uani 1 1 d . . .
H38 H 0.0498 0.4982 0.3310 0.068 Uiso 1 1 calc R . .
C39 C 0.0410(15) 0.5712(9) 0.4171(8) 0.101(6) Uani 1 1 d . . .
H39 H -0.0358 0.5591 0.4146 0.121 Uiso 1 1 calc R . .
C40 C 0.1055(14) 0.6279(10) 0.4733(11) 0.119(7) Uani 1 1 d . . .
H40 H 0.0727 0.6567 0.5095 0.142 Uiso 1 1 calc R . .
C41 C 0.2195(13) 0.6400(7) 0.4738(7) 0.078(5) Uani 1 1 d . . .
H41 H 0.2636 0.6776 0.5114 0.094 Uiso 1 1 calc R . .
C42 C 0.2709(11) 0.5985(6) 0.4204(6) 0.056(4) Uani 1 1 d . . .
C43 C 0.3876(9) 0.6055(5) 0.4184(6) 0.039(3) Uani 1 1 d . . .
N44 N 0.4131(7) 0.5606(4) 0.3581(5) 0.039(2) Uani 1 1 d . . .
C45 C 0.5160(10) 0.5613(5) 0.3532(6) 0.049(3) Uani 1 1 d . . .
H45 H 0.5358 0.5296 0.3127 0.058 Uiso 1 1 calc R . .
C46 C 0.5999(10) 0.6069(6) 0.4051(7) 0.062(4) Uani 1 1 d . . .
H46 H 0.6750 0.6062 0.3999 0.075 Uiso 1 1 calc R . .
C47 C 0.5710(12) 0.6525(6) 0.4635(6) 0.053(4) Uani 1 1 d . . .
H47 H 0.6251 0.6852 0.4993 0.064 Uiso 1 1 calc R . .
C48 C 0.4668(11) 0.6492(5) 0.4680(6) 0.051(3) Uani 1 1 d . . .
H48 H 0.4461 0.6796 0.5087 0.061 Uiso 1 1 calc R . .
N49 N 0.4243(7) 0.7268(4) 0.1913(5) 0.043(2) Uani 1 1 d . . .
C50 C 0.4303(9) 0.6631(5) 0.1486(6) 0.044(3) Uani 1 1 d . . .
H50 H 0.3875 0.6280 0.1535 0.053 Uiso 1 1 calc R . .
C51 C 0.4920(10) 0.6443(6) 0.0989(7) 0.054(4) Uani 1 1 d . . .
H51 H 0.4919 0.5976 0.0713 0.065 Uiso 1 1 calc R . .
C52 C 0.5552(10) 0.6924(7) 0.0881(7) 0.070(4) Uani 1 1 d . . .
H52 H 0.5987 0.6801 0.0533 0.084 Uiso 1 1 calc R . .
C53 C 0.5519(9) 0.7591(7) 0.1302(7) 0.067(4) Uani 1 1 d . . .
H53 H 0.5935 0.7939 0.1243 0.081 Uiso 1 1 calc R . .
C54 C 0.4860(9) 0.7768(6) 0.1832(6) 0.047(3) Uani 1 1 d . . .
C55 C 0.4737(10) 0.8455(5) 0.2322(7) 0.050(3) Uani 1 1 d . . .
N56 N 0.4077(7) 0.8506(5) 0.2762(5) 0.043(2) Uani 1 1 d . . .
C57 C 0.3933(9) 0.9108(5) 0.3211(7) 0.054(4) Uani 1 1 d . . .
H57 H 0.3444 0.9130 0.3518 0.065 Uiso 1 1 calc R . .
C58 C 0.4454(10) 0.9697(7) 0.3252(8) 0.070(4) Uani 1 1 d . . .
H58 H 0.4336 1.0121 0.3583 0.084 Uiso 1 1 calc R . .
C59 C 0.5146(12) 0.9670(6) 0.2811(9) 0.086(5) Uani 1 1 d . . .
H59 H 0.5529 1.0077 0.2839 0.103 Uiso 1 1 calc R . .
C60 C 0.5301(9) 0.9033(6) 0.2306(7) 0.064(4) Uani 1 1 d . . .
H60 H 0.5755 0.8998 0.1979 0.077 Uiso 1 1 calc R . .
N61 N 0.4535(7) 0.7724(4) 0.3426(5) 0.041(2) Uani 1 1 d . . .
C62 C 0.5603(8) 0.7643(5) 0.3362(6) 0.041(3) Uani 1 1 d . . .
H62 H 0.5804 0.7477 0.2928 0.049 Uiso 1 1 calc R . .
C63 C 0.6410(10) 0.7792(6) 0.3904(6) 0.055(4) Uani 1 1 d . . .
H63 H 0.7149 0.7738 0.3849 0.066 Uiso 1 1 calc R . .
C64 C 0.6072(10) 0.8024(6) 0.4530(7) 0.063(4) Uani 1 1 d . . .
H64 H 0.6588 0.8117 0.4911 0.076 Uiso 1 1 calc R . .
C65 C 0.5009(10) 0.8121(6) 0.4608(6) 0.056(3) Uani 1 1 d . . .
H65 H 0.4796 0.8292 0.5040 0.067 Uiso 1 1 calc R . .
C66 C 0.4240(9) 0.7963(5) 0.4036(6) 0.040(3) Uani 1 1 d . . .
C67 C 0.3109(9) 0.8090(5) 0.4073(7) 0.046(3) Uani 1 1 d . . .
N68 N 0.2570(7) 0.7987(4) 0.3471(5) 0.046(3) Uani 1 1 d . . .
C69 C 0.1547(10) 0.8131(5) 0.3497(6) 0.051(3) Uani 1 1 d . . .
H69 H 0.1144 0.8066 0.3089 0.061 Uiso 1 1 calc R . .
C70 C 0.1026(11) 0.8357(6) 0.4037(8) 0.070(4) Uani 1 1 d . . .
H70 H 0.0308 0.8460 0.4002 0.084 Uiso 1 1 calc R . .
C71 C 0.1571(11) 0.8440(6) 0.4662(8) 0.065(4) Uani 1 1 d . . .
H71 H 0.1241 0.8583 0.5055 0.078 Uiso 1 1 calc R . .
C72 C 0.2638(10) 0.8290(6) 0.4639(7) 0.060(4) Uani 1 1 d . . .
H72 H 0.3050 0.8330 0.5034 0.073 Uiso 1 1 calc R . .
N73 N 0.0716(9) 0.2018(5) 0.0283(6) 0.067(3) Uani 1 1 d . . .
C74 C 0.1425(10) 0.2359(7) 0.0110(7) 0.061(4) Uani 1 1 d . . .
H74 H 0.1563 0.2835 0.0390 0.074 Uiso 1 1 calc R . .
C75 C 0.1983(12) 0.2148(8) -0.0394(8) 0.071(4) Uani 1 1 d . . .
H75 H 0.2559 0.2445 -0.0428 0.086 Uiso 1 1 calc R . .
C76 C 0.1700(17) 0.1481(11) -0.0871(9) 0.111(7) Uani 1 1 d . . .
H76 H 0.2017 0.1338 -0.1269 0.134 Uiso 1 1 calc R . .
C77 C 0.0980(18) 0.1013(11) -0.0797(10) 0.126(7) Uani 1 1 d . . .
H77 H 0.0854 0.0542 -0.1098 0.151 Uiso 1 1 calc R . .
C78 C 0.0422(14) 0.1309(9) -0.0208(8) 0.093(6) Uani 1 1 d . . .
C79 C -0.0469(11) 0.0869(7) -0.0056(7) 0.056(4) Uani 1 1 d . . .
N80 N -0.0792(8) 0.1223(4) 0.0509(5) 0.049(3) Uani 1 1 d . . .
C81 C -0.1552(11) 0.0909(6) 0.0726(8) 0.083(5) Uani 1 1 d . . .
H81 H -0.1774 0.1158 0.1148 0.100 Uiso 1 1 calc R . .
C82 C -0.1996(13) 0.0245(7) 0.0348(9) 0.093(6) Uani 1 1 d . . .
H82 H -0.2515 0.0026 0.0504 0.112 Uiso 1 1 calc R . .
C83 C -0.1679(16) -0.0107(8) -0.0268(11) 0.108(8) Uani 1 1 d . . .
H83 H -0.2015 -0.0565 -0.0546 0.130 Uiso 1 1 calc R . .
C84 C -0.0899(13) 0.0190(8) -0.0482(8) 0.084(5) Uani 1 1 d . . .
H84 H -0.0659 -0.0051 -0.0899 0.100 Uiso 1 1 calc R . .
N85 N 0.0974(8) 0.2074(4) 0.1621(5) 0.040(2) Uani 1 1 d . . .
C86 C 0.1970(8) 0.1941(5) 0.1473(6) 0.042(3) Uani 1 1 d . . .
H86 H 0.2203 0.1968 0.1095 0.050 Uiso 1 1 calc R . .
C87 C 0.2656(11) 0.1766(6) 0.1856(8) 0.076(5) Uani 1 1 d . . .
H87 H 0.3361 0.1673 0.1749 0.092 Uiso 1 1 calc R . .
C88 C 0.2294(13) 0.1730(7) 0.2403(9) 0.083(5) Uani 1 1 d . . .
H88 H 0.2752 0.1614 0.2683 0.100 Uiso 1 1 calc R . .
C89 C 0.1279(11) 0.1860(7) 0.2534(8) 0.081(5) Uani 1 1 d . . .
H89 H 0.1014 0.1833 0.2905 0.097 Uiso 1 1 calc R . .
C90 C 0.0641(10) 0.2030(6) 0.2130(7) 0.060(4) Uani 1 1 d . . .
C91 C -0.0479(13) 0.2219(8) 0.2267(8) 0.087(5) Uani 1 1 d . . .
N92 N -0.1047(8) 0.2367(5) 0.1776(6) 0.067(3) Uani 1 1 d . . .
C93 C -0.1967(11) 0.2546(7) 0.1875(8) 0.074(5) Uani 1 1 d . . .
H93 H -0.2274 0.2705 0.1584 0.088 Uiso 1 1 calc R . .
C94 C -0.2562(13) 0.2541(9) 0.2331(10) 0.104(6) Uani 1 1 d . . .
H94 H -0.3293 0.2628 0.2327 0.125 Uiso 1 1 calc R . .
C95 C -0.2069(14) 0.2405(10) 0.2800(11) 0.140(8) Uani 1 1 d . . .
H95 H -0.2453 0.2412 0.3149 0.169 Uiso 1 1 calc R . .
C96 C -0.0988(14) 0.2249(9) 0.2792(9) 0.110(6) Uani 1 1 d . . .
H96 H -0.0635 0.2169 0.3135 0.132 Uiso 1 1 calc R . .
P1 P 0.5377(3) 0.16743(15) 0.34244(17) 0.0498(9) Uani 1 1 d . . .
F1 F 0.4554(6) 0.2070(3) 0.3906(4) 0.076(2) Uani 1 1 d . . .
F2 F 0.6194(6) 0.1278(3) 0.2946(3) 0.068(2) Uani 1 1 d . . .
F3 F 0.5573(6) 0.1258(3) 0.3831(4) 0.073(2) Uani 1 1 d . . .
F4 F 0.4364(6) 0.1098(3) 0.2948(4) 0.087(3) Uani 1 1 d . . .
F5 F 0.5162(8) 0.2067(4) 0.2999(4) 0.112(3) Uani 1 1 d . . .
F6 F 0.6353(6) 0.2238(4) 0.3907(4) 0.107(3) Uani 1 1 d . . .
P2 P 0.2160(3) 0.48738(18) 0.00418(18) 0.0579(10) Uani 1 1 d . . .
F7 F 0.1452(5) 0.4771(3) -0.0622(3) 0.069(2) Uani 1 1 d . . .
F8 F 0.1959(7) 0.5630(3) 0.0437(4) 0.090(3) Uani 1 1 d . . .
F9 F 0.1122(8) 0.4612(4) 0.0234(4) 0.101(3) Uani 1 1 d . . .
F10 F 0.2865(8) 0.4999(4) 0.0720(4) 0.114(3) Uani 1 1 d . . .
F11 F 0.3183(7) 0.5163(5) -0.0141(5) 0.121(3) Uani 1 1 d . . .
F12 F 0.2361(8) 0.4134(4) -0.0350(5) 0.122(4) Uani 1 1 d . . .
P3 P 0.7860(3) 0.4534(2) 0.2493(2) 0.0728(12) Uani 1 1 d . . .
F13 F 0.8865(6) 0.4175(4) 0.2544(4) 0.098(3) Uani 1 1 d . . .
F14 F 0.7054(6) 0.4032(4) 0.2646(5) 0.106(3) Uani 1 1 d . . .
F15 F 0.6875(6) 0.4899(4) 0.2426(5) 0.108(3) Uani 1 1 d . . .
F16 F 0.7594(6) 0.4049(4) 0.1729(4) 0.100(3) Uani 1 1 d . . .
F17 F 0.8676(7) 0.5056(4) 0.2360(5) 0.113(3) Uani 1 1 d . . .
F18 F 0.8128(8) 0.5032(5) 0.3276(5) 0.133(4) Uani 1 1 d . . .
P4 P 0.1017(4) 0.2296(3) 0.4508(3) 0.0976(16) Uani 1 1 d . . .
F19 F -0.0039(8) 0.2413(6) 0.4839(7) 0.155(5) Uani 1 1 d . . .
F20 F 0.0381(9) 0.1640(5) 0.3869(5) 0.149(4) Uani 1 1 d . . .
F21 F 0.0701(11) 0.2761(6) 0.4156(7) 0.179(5) Uani 1 1 d . . .
F22 F 0.1267(11) 0.1868(8) 0.4903(6) 0.204(7) Uani 1 1 d . . .
F23 F 0.2082(7) 0.2206(6) 0.4184(5) 0.160(5) Uani 1 1 d . . .
F24 F 0.1613(11) 0.3004(9) 0.5132(7) 0.264(10) Uani 1 1 d . . .
P5 P 0.8329 0.8034 0.2535 0.0734(18) Uiso 0.60 1 d P A 1
F25 F 0.7323 0.7509 0.2504 0.091(4) Uiso 0.60 1 d P A 1
F26 F 0.9335 0.8559 0.2562 0.144(7) Uiso 0.60 1 d P A 1
F27 F 0.8578 0.8357 0.3325 0.116(5) Uiso 0.60 1 d P A 1
F28 F 0.8080 0.7711 0.1745 0.079(4) Uiso 0.60 1 d P A 1
F29 F 0.9101 0.7494 0.2481 0.102(5) Uiso 0.60 1 d P A 1
F30 F 0.7557 0.8574 0.2585 0.106(5) Uiso 0.60 1 d P A 1
P5A P 0.8463 0.8355 0.2646 0.072(3) Uiso 0.40 1 d P B 2
F25A F 0.7457 0.7830 0.2615 0.300 Uiso 0.40 1 d P B 2
F26A F 0.9469 0.8880 0.2677 0.27(2) Uiso 0.40 1 d P B 2
F27A F 0.8712 0.8678 0.3438 0.201(14) Uiso 0.40 1 d P B 2
F28A F 0.8214 0.8032 0.1858 0.171(12) Uiso 0.40 1 d P B 2
F29A F 0.9235 0.7815 0.2592 0.082(6) Uiso 0.40 1 d P B 2
F30A F 0.7691 0.8895 0.2700 0.300 Uiso 0.40 1 d P B 2
P6 P 0.4894 0.1601 0.0502 0.099(2) Uiso 0.60 1 d P C 3
F31 F 0.5003 0.1763 0.1267 0.130(6) Uiso 0.60 1 d P C 3
F32 F 0.4785 0.1439 -0.0263 0.199(9) Uiso 0.60 1 d P C 3
F33 F 0.5857 0.1181 0.0412 0.116(5) Uiso 0.60 1 d P C 3
F34 F 0.3931 0.2021 0.0592 0.108(5) Uiso 0.60 1 d P C 3
F35 F 0.4030 0.0927 0.0271 0.186(8) Uiso 0.60 1 d P C 3
F36 F 0.5758 0.2275 0.0733 0.097(4) Uiso 0.60 1 d P C 3
P6A P 0.4565 0.1402 0.0098 0.141(5) Uiso 0.40 1 d P D 4
F31A F 0.4585 0.2001 -0.0084 0.148(10) Uiso 0.40 1 d P D 4
F32A F 0.4545 0.0802 0.0272 0.127(9) Uiso 0.40 1 d P D 4
F33A F 0.3389 0.1490 0.0312 0.173(12) Uiso 0.40 1 d P D 4
F34A F 0.5741 0.1314 -0.0116 0.173(12) Uiso 0.40 1 d P D 4
F35A F 0.4000 0.0875 -0.0673 0.192(13) Uiso 0.40 1 d P . 4
F36A F 0.5107 0.1908 0.0838 0.300 Uiso 0.40 1 d P D 4
N97 N 0.5445(9) 0.6063(5) 0.2376(6) 0.072(3) Uiso 1 1 d . . .
C98 C 0.6199(12) 0.6011(7) 0.2111(7) 0.074(4) Uiso 1 1 d . . .
C99 C 0.7142(14) 0.5905(8) 0.1718(9) 0.111(6) Uiso 1 1 d . . .
N100 N 0.0943(11) 0.6621(6) 0.3337(7) 0.105(4) Uiso 1 1 d . . .
C101 C 0.0024(13) 0.6659(7) 0.3339(8) 0.083(4) Uiso 1 1 d . . .
C102 C -0.1137(14) 0.6788(8) 0.3422(9) 0.110(6) Uiso 1 1 d . . .
N103 N -0.0716(17) 0.0510(10) 0.2075(11) 0.189(9) Uiso 1 1 d . . .
C104 C -0.127(2) 0.0434(14) 0.2493(16) 0.199(12) Uiso 1 1 d . . .
C105 C -0.1684(18) 0.0504(11) 0.3065(13) 0.164(9) Uiso 1 1 d . . .
N106 N 0.2351 0.9377 0.1665 0.186(8) Uiso 1 1 d . . .
C107 C 0.2065 0.9685 0.2134 0.273(15) Uiso 1 1 d . . .
C108 C 0.1747 1.0218 0.2914 0.212(11) Uiso 1 1 d . . .
N109 N 0.7352 0.9921 0.5530 0.345(16) Uiso 1 1 d . . .
C110 C 0.7125 0.9780 0.5063 0.281(16) Uiso 1 1 d . . .
C111 C 0.6984 0.9622 0.4289 0.180(9) Uiso 1 1 d . . .
N112 N 0.6520 0.4362 0.4167 0.103(8) Uiso 0.50 1 d P . .
C113 C 0.7389 0.4774 0.4523 0.093(10) Uiso 0.50 1 d P . .
C114 C 0.8343 0.5276 0.5037 0.103(11) Uiso 0.50 1 d P . .
N115 N 0.5715 0.4721 0.4579 0.111(10) Uiso 0.25 1 d P . .
C116 C 0.5106 0.4959 0.4938 0.059(11) Uiso 0.25 1 d P . .
C117 C 0.4285 0.5279 0.5421 0.111(10) Uiso 0.25 1 d P . .
N118 N 0.4483 1.0116 0.1293 0.124(8) Uiso 0.60 1 d P . .
C119 C 0.5541 0.9997 0.1395 0.32(3) Uiso 0.60 1 d P . .
C120 C 0.6561 0.9846 0.1530 0.183(16) Uiso 0.60 1 d P . .
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'
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
N25 Ru1 N37 173.3(4) . .
N25 Ru1 N13 86.1(3) . .
N37 Ru1 N13 98.2(4) . .
N25 Ru1 N44 96.7(4) . .
N37 Ru1 N44 79.4(4) . .
N13 Ru1 N44 175.3(3) . .
N25 Ru1 N32 78.5(4) . .
N37 Ru1 N32 95.9(4) . .
N13 Ru1 N32 96.5(3) . .
N44 Ru1 N32 87.8(3) . .
N25 Ru1 N1 99.2(4) . .
N37 Ru1 N1 86.7(3) . .
N13 Ru1 N1 78.9(3) . .
N44 Ru1 N1 96.8(3) . .
N32 Ru1 N1 175.0(3) . .
N68 Ru2 N49 174.2(3) . .
N68 Ru2 N3 91.0(3) . .
N49 Ru2 N3 93.6(3) . .
N68 Ru2 N56 95.8(4) . .
N49 Ru2 N56 80.0(4) . .
N3 Ru2 N56 171.6(4) . .
N68 Ru2 N8 95.4(3) . .
N49 Ru2 N8 89.0(3) . .
N3 Ru2 N8 77.6(3) . .
N56 Ru2 N8 96.8(3) . .
N68 Ru2 N61 78.4(4) . .
N49 Ru2 N61 97.4(4) . .
N3 Ru2 N61 99.0(3) . .
N56 Ru2 N61 87.3(3) . .
N8 Ru2 N61 172.9(4) . .
N73 Ru3 N92 171.0(4) . .
N73 Ru3 N15 95.5(4) . .
N92 Ru3 N15 91.7(4) . .
N73 Ru3 N20 89.0(4) . .
N92 Ru3 N20 97.7(4) . .
N15 Ru3 N20 79.0(3) . .
N73 Ru3 N80 81.9(4) . .
N92 Ru3 N80 91.5(4) . .
N15 Ru3 N80 172.5(3) . .
N20 Ru3 N80 93.9(3) . .
N73 Ru3 N85 92.6(4) . .
N92 Ru3 N85 81.0(4) . .
N15 Ru3 N85 98.1(3) . .
N20 Ru3 N85 176.8(3) . .
N80 Ru3 N85 89.0(3) . .
C2 N1 C6 118.2(8) . .
C2 N1 Ru1 127.0(6) . .
C6 N1 Ru1 114.5(6) . .
N3 C2 N1 123.3(8) . .
C2 N3 C4 117.8(8) . .
C2 N3 Ru2 125.4(6) . .
C4 N3 Ru2 116.8(6) . .
C5 C4 N3 121.9(8) . .
C5 C4 C7 123.3(8) . .
N3 C4 C7 114.7(8) . .
C4 C5 C6 118.9(9) . .
N1 C6 C5 119.9(9) . .
N1 C6 C18 116.1(8) . .
C5 C6 C18 124.0(8) . .
N8 C7 C12 123.6(9) . .
N8 C7 C4 112.4(8) . .
C12 C7 C4 123.8(9) . .
C7 N8 C9 115.2(9) . .
C7 N8 Ru2 118.6(6) . .
C9 N8 Ru2 126.3(7) . .
C10 C9 N8 122.9(10) . .
C9 C10 C11 120.6(9) . .
C12 C11 C10 116.5(10) . .
C11 C12 C7 121.1(10) . .
C14 N13 C18 117.7(8) . .
C14 N13 Ru1 126.4(6) . .
C18 N13 Ru1 115.4(6) . .
N15 C14 N13 124.6(8) . .
C14 N15 C16 119.0(8) . .
C14 N15 Ru3 126.3(6) . .
C16 N15 Ru3 114.5(6) . .
N15 C16 C17 118.2(8) . .
N15 C16 C19 116.1(8) . .
C17 C16 C19 125.7(8) . .
C18 C17 C16 121.6(9) . .
C17 C18 N13 118.9(8) . .
C17 C18 C6 126.3(8) . .
N13 C18 C6 114.8(8) . .
C24 C19 N20 121.0(9) . .
C24 C19 C16 123.6(9) . .
N20 C19 C16 115.4(8) . .
C21 N20 C19 118.3(9) . .
C21 N20 Ru3 127.1(7) . .
C19 N20 Ru3 114.6(6) . .
N20 C21 C22 123.2(10) . .
C21 C22 C23 121.2(10) . .
C22 C23 C24 115.9(10) . .
C19 C24 C23 120.5(10) . .
C26 N25 C30 116.2(12) . .
C26 N25 Ru1 125.9(8) . .
C30 N25 Ru1 117.9(9) . .
N25 C26 C27 122.5(13) . .
C28 C27 C26 117.6(15) . .
C29 C28 C27 121.4(16) . .
C28 C29 C30 120.9(15) . .
C29 C30 N25 121.4(13) . .
C29 C30 C31 126.7(12) . .
N25 C30 C31 111.9(11) . .
N32 C31 C36 118.5(13) . .
N32 C31 C30 117.3(10) . .
C36 C31 C30 124.2(13) . .
C33 N32 C31 122.7(10) . .
C33 N32 Ru1 123.1(8) . .
C31 N32 Ru1 114.2(8) . .
N32 C33 C34 119.8(14) . .
C33 C34 C35 118.5(15) . .
C36 C35 C34 121.4(14) . .
C35 C36 C31 118.8(15) . .
C38 N37 C42 113.8(12) . .
C38 N37 Ru1 132.2(9) . .
C42 N37 Ru1 114.0(8) . .
C39 C38 N37 131.6(14) . .
C38 C39 C40 115.9(17) . .
C41 C40 C39 118.0(17) . .
C40 C41 C42 122.5(14) . .
C41 C42 C43 125.9(13) . .
C41 C42 N37 118.0(12) . .
C43 C42 N37 116.1(11) . .
C48 C43 N44 120.7(11) . .
C48 C43 C42 126.4(12) . .
N44 C43 C42 113.0(10) . .
C45 N44 C43 117.0(10) . .
C45 N44 Ru1 125.5(9) . .
C43 N44 Ru1 117.4(7) . .
N44 C45 C46 122.7(12) . .
C47 C46 C45 118.5(12) . .
C48 C47 C46 117.5(12) . .
C47 C48 C43 123.5(13) . .
C50 N49 C54 116.3(11) . .
C50 N49 Ru2 128.1(8) . .
C54 N49 Ru2 115.5(8) . .
N49 C50 C51 125.6(11) . .
C50 C51 C52 120.6(12) . .
C53 C52 C51 116.6(13) . .
C52 C53 C54 120.8(12) . .
N49 C54 C53 120.0(11) . .
N49 C54 C55 112.7(11) . .
C53 C54 C55 127.3(12) . .
N56 C55 C60 121.8(11) . .
N56 C55 C54 117.7(11) . .
C60 C55 C54 120.5(13) . .
C55 N56 C57 120.3(10) . .
C55 N56 Ru2 114.1(8) . .
C57 N56 Ru2 125.6(8) . .
N56 C57 C58 122.9(13) . .
C59 C58 C57 118.9(13) . .
C58 C59 C60 120.2(13) . .
C55 C60 C59 115.9(13) . .
C66 N61 C62 119.1(10) . .
C66 N61 Ru2 115.3(7) . .
C62 N61 Ru2 125.3(9) . .
N61 C62 C63 123.2(12) . .
C62 C63 C64 116.4(11) . .
C65 C64 C63 121.4(12) . .
C64 C65 C66 118.8(13) . .
N61 C66 C65 121.0(10) . .
N61 C66 C67 116.0(11) . .
C65 C66 C67 122.9(13) . .
C72 C67 N68 123.2(11) . .
C72 C67 C66 124.5(12) . .
N68 C67 C66 112.2(12) . .
C69 N68 C67 113.5(12) . .
C69 N68 Ru2 128.6(9) . .
C67 N68 Ru2 117.7(7) . .
N68 C69 C70 127.6(12) . .
C69 C70 C71 119.0(12) . .
C72 C71 C70 113.7(14) . .
C67 C72 C71 122.8(13) . .
C74 N73 C78 112.9(14) . .
C74 N73 Ru3 134.7(10) . .
C78 N73 Ru3 112.0(11) . .
N73 C74 C75 129.9(15) . .
C74 C75 C76 117.5(17) . .
C77 C76 C75 123(2) . .
C76 C77 C78 114(2) . .
N73 C78 C77 122.0(18) . .
N73 C78 C79 116.2(14) . .
C77 C78 C79 121.7(17) . .
N80 C79 C84 124.1(15) . .
N80 C79 C78 111.3(12) . .
C84 C79 C78 124.6(16) . .
C79 N80 C81 118.8(12) . .
C79 N80 Ru3 118.3(9) . .
C81 N80 Ru3 122.8(10) . .
C82 C81 N80 120.8(16) . .
C81 C82 C83 118.9(18) . .
C84 C83 C82 121.2(17) . .
C83 C84 C79 116.2(18) . .
C90 N85 C86 120.1(11) . .
C90 N85 Ru3 115.7(8) . .
C86 N85 Ru3 123.9(9) . .
N85 C86 C87 121.2(12) . .
C86 C87 C88 118.1(13) . .
C89 C88 C87 119.1(14) . .
C88 C89 C90 119.4(15) . .
N85 C90 C89 122.0(12) . .
N85 C90 C91 115.5(12) . .
C89 C90 C91 122.4(14) . .
C96 C91 N92 118.7(15) . .
C96 C91 C90 126.8(15) . .
N92 C91 C90 114.6(13) . .
C93 N92 C91 117.2(14) . .
C93 N92 Ru3 130.2(11) . .
C91 N92 Ru3 112.6(9) . .
N92 C93 C94 128.7(14) . .
C93 C94 C95 115.8(14) . .
C94 C95 C96 122.1(18) . .
C91 C96 C95 117.0(16) . .
F6 P1 F5 92.3(5) . .
F6 P1 F2 90.9(4) . .
F5 P1 F2 90.9(4) . .
F6 P1 F3 89.4(5) . .
F5 P1 F3 178.2(5) . .
F2 P1 F3 88.4(4) . .
F6 P1 F4 178.4(5) . .
F5 P1 F4 88.7(5) . .
F2 P1 F4 90.3(4) . .
F3 P1 F4 89.6(4) . .
F6 P1 F1 89.2(4) . .
F5 P1 F1 89.3(4) . .
F2 P1 F1 179.8(5) . .
F3 P1 F1 91.4(4) . .
F4 P1 F1 89.6(4) . .
F11 P2 F9 177.8(6) . .
F11 P2 F12 92.5(6) . .
F9 P2 F12 89.7(5) . .
F11 P2 F7 90.5(5) . .
F9 P2 F7 89.1(4) . .
F12 P2 F7 87.7(4) . .
F11 P2 F10 89.4(5) . .
F9 P2 F10 90.9(5) . .
F12 P2 F10 93.9(5) . .
F7 P2 F10 178.4(5) . .
F11 P2 F8 87.1(5) . .
F9 P2 F8 90.7(5) . .
F12 P2 F8 179.6(6) . .
F7 P2 F8 92.0(4) . .
F10 P2 F8 86.3(4) . .
F16 P3 F15 89.6(5) . .
F16 P3 F13 89.5(5) . .
F15 P3 F13 178.1(6) . .
F16 P3 F14 91.3(5) . .
F15 P3 F14 89.7(5) . .
F13 P3 F14 91.9(5) . .
F16 P3 F18 179.8(6) . .
F15 P3 F18 90.1(6) . .
F13 P3 F18 90.8(5) . .
F14 P3 F18 88.7(6) . .
F16 P3 F17 90.3(6) . .
F15 P3 F17 89.9(5) . .
F13 P3 F17 88.4(5) . .
F14 P3 F17 178.4(6) . .
F18 P3 F17 89.8(6) . .
F23 P4 F19 178.0(8) . .
F23 P4 F20 89.4(7) . .
F19 P4 F20 92.1(7) . .
F23 P4 F22 94.9(7) . .
F19 P4 F22 86.5(6) . .
F20 P4 F22 92.0(7) . .
F23 P4 F24 91.7(7) . .
F19 P4 F24 86.7(8) . .
F20 P4 F24 174.8(10) . .
F22 P4 F24 93.0(9) . .
F23 P4 F21 89.5(7) . .
F19 P4 F21 89.1(6) . .
F20 P4 F21 90.0(6) . .
F22 P4 F21 175.2(7) . .
F24 P4 F21 84.9(9) . .
F28 P5 F27 179.920(1) . .
F28 P5 F25 88.674(10) . .
F27 P5 F25 91.247(11) . .
F28 P5 F26 91.103(10) . .
F27 P5 F26 88.976(11) . .
F25 P5 F26 179.772(1) . .
F28 P5 F29 90.362(8) . .
F27 P5 F29 89.621(9) . .
F25 P5 F29 88.12(2) . .
F26 P5 F29 91.93(2) . .
F28 P5 F30 89.419(8) . .
F27 P5 F30 90.599(9) . .
F25 P5 F30 91.91(2) . .
F26 P5 F30 88.04(2) . .
F29 P5 F30 179.8 . .
F28A P5A F25A 88.616(10) . .
F28A P5A F27A 179.889(1) . .
F25A P5A F27A 91.278(10) . .
F28A P5A F26A 91.370(11) . .
F25A P5A F26A 179.969(1) . .
F27A P5A F26A 88.736(10) . .
F28A P5A F29A 90.308(8) . .
F25A P5A F29A 88.19(2) . .
F27A P5A F29A 89.655(9) . .
F26A P5A F29A 91.84(2) . .
F28A P5A F30A 89.678(8) . .
F25A P5A F30A 91.83(2) . .
F27A P5A F30A 90.359(8) . .
F26A P5A F30A 88.15(2) . .
F29A P5A F30A 179.979(1) . .
F34 P6 F33 180.0 . .
F34 P6 F32 89.897(6) . .
F33 P6 F32 90.144(6) . .
F34 P6 F36 89.60(2) . .
F33 P6 F36 90.43(2) . .
F32 P6 F36 92.524(8) . .
F34 P6 F35 90.43(2) . .
F33 P6 F35 89.55(2) . .
F32 P6 F35 87.518(8) . .
F36 P6 F35 180.0 . .
F34 P6 F31 90.126(6) . .
F33 P6 F31 89.832(6) . .
F32 P6 F31 180.0 . .
F36 P6 F31 87.501(8) . .
F35 P6 F31 92.457(8) . .
F32A P6A F31A 179.5 . .
F32A P6A F36A 89.927(19) . .
F31A P6A F36A 90.564(19) . .
F32A P6A F34A 91.018(7) . .
F31A P6A F34A 88.783(8) . .
F36A P6A F34A 90.603(14) . .
F32A P6A F33A 89.073(7) . .
F31A P6A F33A 91.125(8) . .
F36A P6A F33A 89.406(14) . .
F34A P6A F33A 179.9 . .
F32A P6A F35A 90.178(19) . .
F31A P6A F35A 89.331(19) . .
F36A P6A F35A 179.9 . .
F34A P6A F35A 89.432(15) . .
F33A P6A F35A 90.558(15) . .
P6A F35A C120 170.164(2) . 2_665
N97 C98 C99 176.0(17) . .
N100 C101 C102 172.9(18) . .
N103 C104 C105 165(3) . .
N106 C107 C108 174.181(2) . .
N109 C110 C111 168.541(4) . .
C113 N112 C117 98.178(19) . 2_666
C113 N112 N115 98.178(19) . .
C117 N112 N115 0.0 2_666 .
N112 C113 C114 171.437(2) . .
C117 N115 C116 86(10) 2_666 .
C117 N115 N112 101(10) 2_666 .
C116 N115 N112 172.374(2) . .
C117 N115 C116 86(10) 2_666 2_666
C116 N115 C116 0.052(1) . 2_666
N112 N115 C116 172.375(2) . 2_666
C116 C116 N115 179.796(2) 2_666 .
C116 C116 C117 179.796(3) 2_666 2_666
N115 C116 C117 0.0 . 2_666
C116 C116 N115 0.151(2) 2_666 2_666
N115 C116 N115 179.948(1) . 2_666
C117 C116 N115 179.948(1) 2_666 2_666
C116 C116 C117 0.151(2) 2_666 .
N115 C116 C117 179.948(1) . .
C117 C116 C117 179.948(1) 2_666 .
N115 C116 C117 0.0 2_666 .
N115 C117 C116 79(10) 2_666 2_666
N115 C117 N112 93(10) 2_666 2_666
C116 C117 N112 172.374(1) 2_666 2_666
N115 C117 C116 79(10) 2_666 .
C116 C117 C116 0.052(1) 2_666 .
N112 C117 C116 172.375(2) 2_666 .
N118 C119 C120 174.541(1) . .
C119 C120 F35A 77.910(13) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N25 2.026(11) .
Ru1 N37 2.031(11) .
Ru1 N13 2.067(7) .
Ru1 N44 2.073(9) .
Ru1 N32 2.092(8) .
Ru1 N1 2.096(7) .
Ru2 N68 2.014(11) .
Ru2 N49 2.030(10) .
Ru2 N3 2.044(7) .
Ru2 N56 2.052(9) .
Ru2 N8 2.053(8) .
Ru2 N61 2.057(9) .
Ru3 N73 1.996(12) .
Ru3 N92 2.033(12) .
Ru3 N15 2.062(7) .
Ru3 N20 2.065(8) .
Ru3 N80 2.078(9) .
Ru3 N85 2.089(9) .
N1 C2 1.353(11) .
N1 C6 1.369(11) .
C2 N3 1.345(11) .
N3 C4 1.367(10) .
C4 C5 1.343(12) .
C4 C7 1.481(12) .
C5 C6 1.397(12) .
C6 C18 1.456(12) .
C7 N8 1.349(11) .
C7 C12 1.356(12) .
N8 C9 1.354(11) .
C9 C10 1.349(13) .
C10 C11 1.395(14) .
C11 C12 1.338(13) .
N13 C14 1.355(11) .
N13 C18 1.391(11) .
C14 N15 1.338(11) .
N15 C16 1.373(10) .
C16 C17 1.399(12) .
C16 C19 1.428(12) .
C17 C18 1.370(12) .
C19 C24 1.367(12) .
C19 N20 1.380(11) .
N20 C21 1.321(12) .
C21 C22 1.367(13) .
C22 C23 1.375(14) .
C23 C24 1.430(13) .
N25 C26 1.348(15) .
N25 C30 1.409(13) .
C26 C27 1.412(16) .
C27 C28 1.408(19) .
C28 C29 1.28(2) .
C29 C30 1.400(18) .
C30 C31 1.447(18) .
C31 N32 1.371(14) .
C31 C36 1.414(15) .
N32 C33 1.349(15) .
C33 C34 1.376(15) .
C34 C35 1.41(2) .
C35 C36 1.35(2) .
N37 C38 1.342(14) .
N37 C42 1.453(14) .
C38 C39 1.332(18) .
C39 C40 1.42(2) .
C40 C41 1.41(2) .
C41 C42 1.415(16) .
C42 C43 1.446(16) .
C43 C48 1.335(14) .
C43 N44 1.377(13) .
N44 C45 1.291(13) .
C45 C46 1.404(14) .
C46 C47 1.371(16) .
C47 C48 1.302(16) .
N49 C50 1.335(12) .
N49 C54 1.371(14) .
C50 C51 1.353(15) .
C51 C52 1.381(17) .
C52 C53 1.375(16) .
C53 C54 1.445(16) .
C54 C55 1.479(15) .
C55 N56 1.319(14) .
C55 C60 1.415(15) .
N56 C57 1.323(13) .
C57 C58 1.360(15) .
C58 C59 1.358(19) .
C59 C60 1.423(17) .
N61 C66 1.341(14) .
N61 C62 1.370(13) .
C62 C63 1.396(14) .
C63 C64 1.397(16) .
C64 C65 1.375(16) .
C65 C66 1.413(14) .
C66 C67 1.466(15) .
C67 C72 1.363(16) .
C67 N68 1.367(14) .
N68 C69 1.345(13) .
C69 C70 1.352(16) .
C70 C71 1.431(17) .
C71 C72 1.403(16) .
N73 C74 1.297(15) .
N73 C78 1.452(17) .
C74 C75 1.320(17) .
C75 C76 1.38(2) .
C76 C77 1.37(2) .
C77 C78 1.48(2) .
C78 C79 1.56(2) .
C79 N80 1.296(15) .
C79 C84 1.393(17) .
N80 C81 1.363(16) .
C81 C82 1.356(16) .
C82 C83 1.38(2) .
C83 C84 1.35(2) .
N85 C90 1.295(15) .
N85 C86 1.341(13) .
C86 C87 1.367(15) .
C87 C88 1.38(2) .
C88 C89 1.355(19) .
C89 C90 1.361(16) .
C90 C91 1.52(2) .
C91 C96 1.37(2) .
C91 N92 1.440(16) .
N92 C93 1.259(14) .
C93 C94 1.323(19) .
C94 C95 1.34(2) .
C95 C96 1.42(2) .
P1 F6 1.560(8) .
P1 F5 1.588(8) .
P1 F2 1.593(7) .
P1 F3 1.595(7) .
P1 F4 1.597(7) .
P1 F1 1.600(7) .
P2 F11 1.530(10) .
P2 F9 1.530(9) .
P2 F12 1.556(8) .
P2 F7 1.575(7) .
P2 F10 1.584(8) .
P2 F8 1.587(7) .
P3 F16 1.554(9) .
P3 F15 1.579(7) .
P3 F13 1.581(7) .
P3 F14 1.590(9) .
P3 F18 1.593(10) .
P3 F17 1.603(10) .
P4 F23 1.558(10) .
P4 F19 1.558(10) .
P4 F20 1.583(10) .
P4 F22 1.608(12) .
P4 F24 1.612(13) .
P4 F21 1.625(12) .
P5 F28 1.5808(4) .
P5 F27 1.5829(4) .
P5 F25 1.5870(3) .
P5 F26 1.5881(3) .
P5 F29 1.5977(3) .
P5 F30 1.5991(3) .
P5A F28A 1.5780(4) .
P5A F25A 1.5857(3) .
P5A F27A 1.5858(4) .
P5A F26A 1.5862(3) .
P5A F29A 1.5971(3) .
P5A F30A 1.5979(3) .
P6 F34 1.5766(3) .
P6 F33 1.5773(3) .
P6 F32 1.5877(4) .
P6 F36 1.5882(4) .
P6 F35 1.5888(4) .
P6 F31 1.5888(4) .
P6A F32A 1.5551(4) .
P6A F31A 1.5671(4) .
P6A F36A 1.5703(3) .
P6A F34A 1.5837(4) .
P6A F33A 1.5843(4) .
P6A F35A 1.6364(4) .
F35A C120 1.8856(4) 2_665
N97 C98 1.145(16) .
C98 C99 1.51(2) .
N100 C101 1.152(16) .
C101 C102 1.51(2) .
N103 C104 1.28(3) .
C104 C105 1.38(3) .
N106 C107 1.0944(2) .
C107 C108 1.7454(4) .
N109 C110 0.9596(3) .
C110 C111 1.6095(5) .
N112 C113 1.2704(2) .
N112 C117 1.4823(3) 2_666
N112 N115 1.4823(3) .
C113 C114 1.5151(3) .
N115 C117 0.0000 2_666
N115 C116 1.1536(2) .
N115 C116 1.5536(3) 2_666
C116 C116 0.3999 2_666
C116 C117 1.1536(2) 2_666
C116 N115 1.5536(3) 2_666
C116 C117 1.5536(3) .
C117 N115 0.0000 2_666
C117 C116 1.1536(2) 2_666
C117 N112 1.4823(3) 2_666
N118 C119 1.3885(3) .
C119 C120 1.3892(3) .
C120 F35A 1.8856(4) 2_665
