#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/32/7003261.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_7003261
loop_
_publ_author_name
'Beves, Jonathon E.'
'Dunphy, Emma L.'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Kepert, Cameron J.'
'Neuburger, Markus'
'Price, David J.'
'Schaffner, Silvia'
_publ_section_title
;
 Vectorial property dependence in
 bis{4′-(n-pyridyl)-2,2′:6′,2″-terpyridine}iron(ii)
 and ruthenium(ii) complexes with n = 2, 3 and 4
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              386
_journal_paper_doi               10.1039/b714970k
_journal_year                    2008
_chemical_formula_moiety         '2(C42 H34 N8 Ru), 8(F6 P), H2 O'
_chemical_formula_sum            'C84 H68 F48 N16 O P8 Ru2'
_chemical_formula_weight         2679.41
_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
_audit_creation_date             07-08-17
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                103.5494(7)
_cell_angle_beta                 97.4740(7)
_cell_angle_gamma                101.6026(6)
_cell_formula_units_Z            1
_cell_length_a                   8.56310(10)
_cell_length_b                   15.5219(2)
_cell_length_c                   19.7088(2)
_cell_measurement_reflns_used    11688
_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     2451.09(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23178
_diffrn_reflns_theta_full        27.895
_diffrn_reflns_theta_max         27.895
_diffrn_reflns_theta_min         1.515
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       plate
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2304
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         8538
_refine_ls_number_restraints     1226
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001821
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.09 1.41 1.10 0.491 0.221
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0481
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0378
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                8538
_reflns_number_total             11707
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2166(2)
_oxford_structure_analysis_title '8171209 jb1123_173k'
_cod_data_source_file            b714970k.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C84 H68 F48 N16 O1 P8 Ru2'
_cod_database_code               7003261
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.57554(3) 0.609411(15) 0.252468(12) 0.0190 1.0000 Uani . . . . . .
N1 N 0.4303(3) 0.50163(15) 0.17103(12) 0.0216 1.0000 Uani . . . . . .
N2 N 0.5434(3) 0.51011(15) 0.29997(11) 0.0196 1.0000 Uani . . . . . .
N3 N 0.7146(3) 0.67553(15) 0.35252(11) 0.0203 1.0000 Uani . . . . . .
N4 N 0.3864(3) 0.66928(15) 0.27794(12) 0.0213 1.0000 Uani . . . . . .
N5 N 0.6116(3) 0.71245(15) 0.20808(11) 0.0204 1.0000 Uani . . . . . .
N6 N 0.7750(3) 0.58987(15) 0.20655(11) 0.0211 1.0000 Uani . . . . . .
N7 N 0.3263(3) 0.15826(16) 0.41471(14) 0.0297 1.0000 Uani . . . . . .
N8 N 0.7487(3) 1.10451(17) 0.15247(15) 0.0352 1.0000 Uani . . . . . .
C1 C 0.3809(4) 0.5019(2) 0.10340(15) 0.0270 1.0000 Uani . . . . . .
C2 C 0.2824(4) 0.4260(2) 0.05343(16) 0.0342 1.0000 Uani . . . . . .
C3 C 0.2341(4) 0.3464(2) 0.07288(17) 0.0370 1.0000 Uani . . . . . .
C4 C 0.2875(4) 0.3437(2) 0.14143(16) 0.0315 1.0000 Uani . . . . . .
C5 C 0.3861(3) 0.42195(19) 0.18989(15) 0.0232 1.0000 Uani . . . . . .
C6 C 0.4514(3) 0.42605(18) 0.26361(14) 0.0214 1.0000 Uani . . . . . .
C7 C 0.4292(3) 0.35584(19) 0.29634(15) 0.0243 1.0000 Uani . . . . . .
C8 C 0.5002(3) 0.37223(19) 0.36759(15) 0.0229 1.0000 Uani . . . . . .
C9 C 0.5933(3) 0.45971(19) 0.40386(15) 0.0241 1.0000 Uani . . . . . .
C10 C 0.6151(3) 0.52721(18) 0.36868(14) 0.0214 1.0000 Uani . . . . . .
C11 C 0.7169(3) 0.62045(18) 0.39780(14) 0.0216 1.0000 Uani . . . . . .
C12 C 0.8128(4) 0.6508(2) 0.46479(15) 0.0268 1.0000 Uani . . . . . .
C13 C 0.9102(4) 0.7390(2) 0.48733(15) 0.0300 1.0000 Uani . . . . . .
C14 C 0.9047(4) 0.79547(19) 0.44256(15) 0.0278 1.0000 Uani . . . . . .
C15 C 0.8055(3) 0.76191(18) 0.37636(15) 0.0238 1.0000 Uani . . . . . .
C16 C 0.2703(3) 0.64180(19) 0.31362(15) 0.0257 1.0000 Uani . . . . . .
C17 C 0.1545(4) 0.6902(2) 0.32986(17) 0.0306 1.0000 Uani . . . . . .
C18 C 0.1583(4) 0.7699(2) 0.30932(18) 0.0331 1.0000 Uani . . . . . .
C19 C 0.2755(4) 0.7985(2) 0.27193(17) 0.0296 1.0000 Uani . . . . . .
C20 C 0.3877(3) 0.74692(18) 0.25657(14) 0.0224 1.0000 Uani . . . . . .
C21 C 0.5154(3) 0.77208(18) 0.21707(14) 0.0222 1.0000 Uani . . . . . .
C22 C 0.5444(3) 0.84793(19) 0.19092(15) 0.0251 1.0000 Uani . . . . . .
C23 C 0.6727(3) 0.86194(19) 0.15518(15) 0.0245 1.0000 Uani . . . . . .
C24 C 0.7709(4) 0.79977(19) 0.14650(15) 0.0260 1.0000 Uani . . . . . .
C25 C 0.7372(3) 0.72503(18) 0.17383(14) 0.0227 1.0000 Uani . . . . . .
C26 C 0.8272(3) 0.65274(18) 0.17097(14) 0.0228 1.0000 Uani . . . . . .
C27 C 0.9542(4) 0.6472(2) 0.13431(15) 0.0279 1.0000 Uani . . . . . .
C28 C 1.0288(4) 0.5760(2) 0.13347(17) 0.0324 1.0000 Uani . . . . . .
C29 C 0.9766(4) 0.5125(2) 0.16942(16) 0.0305 1.0000 Uani . . . . . .
C30 C 0.8501(3) 0.52144(19) 0.20531(15) 0.0254 1.0000 Uani . . . . . .
C31 C 0.4793(3) 0.29887(19) 0.40481(15) 0.0253 1.0000 Uani . . . . . .
C32 C 0.5925(4) 0.3014(2) 0.46321(18) 0.0364 1.0000 Uani . . . . . .
C33 C 0.5668(5) 0.2320(2) 0.4964(2) 0.0452 1.0000 Uani . . . . . .
C34 C 0.4325(4) 0.1607(2) 0.47174(18) 0.0378 1.0000 Uani . . . . . .
C35 C 0.3460(4) 0.22544(19) 0.38181(16) 0.0273 1.0000 Uani . . . . . .
C36 C 0.1863(5) 0.0783(2) 0.3868(2) 0.0438 1.0000 Uani . . . . . .
C37 C 0.7060(3) 0.94407(19) 0.12843(16) 0.0262 1.0000 Uani . . . . . .
C38 C 0.7226(4) 0.9397(2) 0.05849(17) 0.0375 1.0000 Uani . . . . . .
C39 C 0.7516(5) 1.0195(3) 0.03765(19) 0.0494 1.0000 Uani . . . . . .
C40 C 0.7654(5) 1.1013(2) 0.08552(19) 0.0438 1.0000 Uani . . . . . .
C41 C 0.7190(4) 1.0282(2) 0.17430(16) 0.0305 1.0000 Uani . . . . . .
C42 C 0.7671(6) 1.1938(2) 0.2044(2) 0.0544 1.0000 Uani . . . . . .
P1 P 0.23762(12) 0.06032(7) 0.17791(5) 0.0414 1.0000 Uani D U . . . .
P2 P 0.30629(17) 0.68692(7) -0.00986(6) 0.0595 1.0000 Uani D U . . . .
P3 P 0.70960(10) 1.00687(6) 0.39593(4) 0.0330 1.0000 Uani . . . . . .
P4 P 1.01793(9) 0.41552(5) 0.36139(4) 0.0276 1.0000 Uani . . . . . .
F41 F 0.8043(3) 1.10852(15) 0.40479(15) 0.0677 1.0000 Uani . . . . . .
F42 F 0.6147(3) 0.90401(14) 0.38787(13) 0.0504 1.0000 Uani . . . . . .
F43 F 0.7780(4) 0.97259(19) 0.32593(13) 0.0716 1.0000 Uani . . . . . .
F44 F 0.6475(4) 1.03781(19) 0.46855(16) 0.0796 1.0000 Uani . . . . . .
F45 F 0.8642(3) 0.99035(16) 0.44074(13) 0.0560 1.0000 Uani . . . . . .
F46 F 0.5565(3) 1.02346(19) 0.35222(18) 0.0844 1.0000 Uani . . . . . .
F51 F 0.9448(2) 0.41203(15) 0.43131(10) 0.0421 1.0000 Uani . . . . . .
F52 F 1.0922(3) 0.41932(15) 0.29150(10) 0.0453 1.0000 Uani . . . . . .
F53 F 1.0554(3) 0.31782(14) 0.35709(12) 0.0491 1.0000 Uani . . . . . .
F54 F 0.9823(3) 0.51372(13) 0.36608(11) 0.0423 1.0000 Uani . . . . . .
F55 F 0.8422(2) 0.36859(13) 0.31322(10) 0.0410 1.0000 Uani . . . . . .
F56 F 1.1948(2) 0.46375(16) 0.40939(11) 0.0472 1.0000 Uani . . . . . .
F1 F 0.3476(3) 0.0026(2) 0.13921(14) 0.0803 1.0000 Uani D U . . . .
F2 F 0.1327(4) 0.1210(3) 0.21777(15) 0.1159 1.0000 Uani D U . . . .
F3 F 0.1042(7) 0.0291(5) 0.1106(3) 0.0897 0.5000 Uani D U . . . .
F4 F 0.3721(7) 0.0952(5) 0.2480(3) 0.0791 0.5000 Uani D U . . . .
F5 F 0.1543(10) -0.0181(4) 0.2077(4) 0.1240 0.5000 Uani D U . . . .
F6 F 0.3286(9) 0.1408(4) 0.1506(4) 0.0913 0.5000 Uani D U . . . .
F13 F 0.2314(11) 0.1149(4) 0.1206(3) 0.1105 0.5000 Uani D U . . . .
F14 F 0.2431(11) 0.0030(4) 0.2332(3) 0.1108 0.5000 Uani D U . . . .
F15 F 0.0873(7) -0.0139(5) 0.1300(4) 0.1101 0.5000 Uani D U . . . .
F16 F 0.3895(8) 0.1343(5) 0.2247(4) 0.1186 0.5000 Uani D U . . . .
F21 F 0.4901(5) 0.6802(3) 0.0275(2) 0.0547 0.5000 Uani D U . . . .
F22 F 0.1519(6) 0.6969(4) -0.0461(4) 0.0834 0.5000 Uani D U . . . .
F23 F 0.3860(7) 0.7936(3) 0.0097(3) 0.0679 0.5000 Uani D U . . . .
F24 F 0.2549(10) 0.5825(3) -0.0238(4) 0.1197 0.5000 Uani D U . . . .
F25 F 0.2696(7) 0.7016(5) 0.0662(3) 0.0906 0.5000 Uani D U . . . .
F26 F 0.3763(8) 0.6747(6) -0.0821(2) 0.1103 0.5000 Uani D U . . . .
F31 F 0.1994(10) 0.7623(4) 0.0212(4) 0.1275 0.5000 Uani D U . . . .
F32 F 0.3581(8) 0.6038(4) -0.0438(4) 0.1125 0.5000 Uani D U . . . .
F33 F 0.2036(9) 0.6854(4) -0.0848(3) 0.0850 0.5000 Uani D U . . . .
F34 F 0.3579(11) 0.6870(4) 0.0669(3) 0.1565 0.5000 Uani D U . . . .
F35 F 0.1327(8) 0.6114(4) -0.0078(3) 0.0912 0.5000 Uani D U . . . .
F36 F 0.4350(9) 0.7604(5) -0.0141(5) 0.1434 0.5000 Uani D U . . . .
O1 O 1.0497(14) 0.8272(7) 0.0539(7) 0.1357 0.5000 Uani . . . . . .
H11 H 0.4156 0.5557 0.0904 0.0340 1.0000 Uiso R . . . . .
H21 H 0.2505 0.4282 0.0072 0.0390 1.0000 Uiso R . . . . .
H31 H 0.1679 0.2952 0.0404 0.0420 1.0000 Uiso R . . . . .
H41 H 0.2575 0.2903 0.1553 0.0350 1.0000 Uiso R . . . . .
H71 H 0.3672 0.2977 0.2708 0.0298 1.0000 Uiso R . . . . .
H91 H 0.6413 0.4726 0.4515 0.0302 1.0000 Uiso R . . . . .
H121 H 0.8117 0.6117 0.4944 0.0310 1.0000 Uiso R . . . . .
H131 H 0.9778 0.7598 0.5321 0.0341 1.0000 Uiso R . . . . .
H141 H 0.9684 0.8552 0.4569 0.0320 1.0000 Uiso R . . . . .
H151 H 0.8005 0.8001 0.3465 0.0291 1.0000 Uiso R . . . . .
H161 H 0.2676 0.5883 0.3271 0.0299 1.0000 Uiso R . . . . .
H171 H 0.0755 0.6695 0.3548 0.0358 1.0000 Uiso R . . . . .
H181 H 0.0815 0.8034 0.3203 0.0409 1.0000 Uiso R . . . . .
H191 H 0.2797 0.8516 0.2569 0.0369 1.0000 Uiso R . . . . .
H221 H 0.4784 0.8891 0.1975 0.0291 1.0000 Uiso R . . . . .
H241 H 0.8577 0.8085 0.1233 0.0319 1.0000 Uiso R . . . . .
H271 H 0.9876 0.6910 0.1112 0.0328 1.0000 Uiso R . . . . .
H281 H 1.1130 0.5711 0.1084 0.0410 1.0000 Uiso R . . . . .
H291 H 1.0259 0.4640 0.1693 0.0380 1.0000 Uiso R . . . . .
H301 H 0.8128 0.4785 0.2294 0.0310 1.0000 Uiso R . . . . .
H321 H 0.6857 0.3491 0.4797 0.0451 1.0000 Uiso R . . . . .
H331 H 0.6405 0.2333 0.5363 0.0560 1.0000 Uiso R . . . . .
H341 H 0.4138 0.1140 0.4942 0.0469 1.0000 Uiso R . . . . .
H351 H 0.2677 0.2220 0.3434 0.0337 1.0000 Uiso R . . . . .
H361 H 0.0977 0.0959 0.3629 0.0651 1.0000 Uiso R . . . . .
H362 H 0.1533 0.0550 0.4250 0.0651 1.0000 Uiso R . . . . .
H363 H 0.2180 0.0320 0.3539 0.0652 1.0000 Uiso R . . . . .
H381 H 0.7138 0.8833 0.0262 0.0460 1.0000 Uiso R . . . . .
H391 H 0.7607 1.0176 -0.0090 0.0590 1.0000 Uiso R . . . . .
H401 H 0.7862 1.1545 0.0721 0.0530 1.0000 Uiso R . . . . .
H411 H 0.7065 1.0330 0.2212 0.0372 1.0000 Uiso R . . . . .
H421 H 0.7516 1.1850 0.2495 0.0801 1.0000 Uiso R . . . . .
H422 H 0.8730 1.2303 0.2085 0.0802 1.0000 Uiso R . . . . .
H423 H 0.6896 1.2237 0.1880 0.0802 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Ru1 . N2 . 78.44(9) yes
N1 . Ru1 . N3 . 157.46(9) yes
N2 . Ru1 . N3 . 79.10(9) yes
N1 . Ru1 . N4 . 94.90(8) yes
N2 . Ru1 . N4 . 100.86(9) yes
N3 . Ru1 . N4 . 91.13(8) yes
N1 . Ru1 . N5 . 103.61(9) yes
N2 . Ru1 . N5 . 177.93(9) yes
N3 . Ru1 . N5 . 98.86(9) yes
N4 . Ru1 . N5 . 78.74(9) yes
N1 . Ru1 . N6 . 88.99(9) yes
N2 . Ru1 . N6 . 101.78(9) yes
N3 . Ru1 . N6 . 93.76(8) yes
N4 . Ru1 . N6 . 157.35(9) yes
N5 . Ru1 . N6 . 78.66(9) yes
Ru1 . N1 . C1 . 127.29(19) yes
Ru1 . N1 . C5 . 114.28(17) yes
C1 . N1 . C5 . 118.4(2) yes
Ru1 . N2 . C6 . 119.98(18) yes
Ru1 . N2 . C10 . 119.09(18) yes
C6 . N2 . C10 . 120.9(2) yes
Ru1 . N3 . C11 . 113.65(17) yes
Ru1 . N3 . C15 . 128.56(18) yes
C11 . N3 . C15 . 117.7(2) yes
Ru1 . N4 . C16 . 127.89(19) yes
Ru1 . N4 . C20 . 113.66(17) yes
C16 . N4 . C20 . 118.4(2) yes
Ru1 . N5 . C21 . 118.92(18) yes
Ru1 . N5 . C25 . 119.53(18) yes
C21 . N5 . C25 . 121.4(2) yes
Ru1 . N6 . C26 . 114.09(17) yes
Ru1 . N6 . C30 . 127.54(19) yes
C26 . N6 . C30 . 118.3(2) yes
C34 . N7 . C35 . 121.6(3) yes
C34 . N7 . C36 . 118.6(3) yes
C35 . N7 . C36 . 119.8(3) yes
C40 . N8 . C41 . 121.1(3) yes
C40 . N8 . C42 . 119.9(3) yes
C41 . N8 . C42 . 119.0(3) yes
N1 . C1 . C2 . 122.4(3) yes
N1 . C1 . H11 . 117.9 no
C2 . C1 . H11 . 119.7 no
C1 . C2 . C3 . 119.2(3) yes
C1 . C2 . H21 . 120.4 no
C3 . C2 . H21 . 120.4 no
C2 . C3 . C4 . 119.4(3) yes
C2 . C3 . H31 . 120.5 no
C4 . C3 . H31 . 120.1 no
C3 . C4 . C5 . 119.3(3) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . N1 . 121.2(3) yes
C4 . C5 . C6 . 123.7(3) yes
N1 . C5 . C6 . 115.1(2) yes
C5 . C6 . N2 . 112.2(2) yes
C5 . C6 . C7 . 127.4(3) yes
N2 . C6 . C7 . 120.4(2) yes
C6 . C7 . C8 . 119.7(3) yes
C6 . C7 . H71 . 120.1 no
C8 . C7 . H71 . 120.2 no
C7 . C8 . C9 . 118.6(2) yes
C7 . C8 . C31 . 121.5(3) yes
C9 . C8 . C31 . 119.9(3) yes
C8 . C9 . C10 . 119.7(3) yes
C8 . C9 . H91 . 120.4 no
C10 . C9 . H91 . 119.9 no
C9 . C10 . N2 . 120.6(2) yes
C9 . C10 . C11 . 126.3(2) yes
N2 . C10 . C11 . 113.0(2) yes
C10 . C11 . N3 . 115.0(2) yes
C10 . C11 . C12 . 123.2(2) yes
N3 . C11 . C12 . 121.8(2) yes
C11 . C12 . C13 . 119.6(3) yes
C11 . C12 . H121 . 119.8 no
C13 . C12 . H121 . 120.6 no
C12 . C13 . C14 . 118.8(3) yes
C12 . C13 . H131 . 120.4 no
C14 . C13 . H131 . 120.8 no
C13 . C14 . C15 . 119.2(3) yes
C13 . C14 . H141 . 120.2 no
C15 . C14 . H141 . 120.6 no
C14 . C15 . N3 . 122.9(3) yes
C14 . C15 . H151 . 119.3 no
N3 . C15 . H151 . 117.9 no
N4 . C16 . C17 . 122.2(3) yes
N4 . C16 . H161 . 118.6 no
C17 . C16 . H161 . 119.2 no
C16 . C17 . C18 . 119.2(3) yes
C16 . C17 . H171 . 120.3 no
C18 . C17 . H171 . 120.5 no
C17 . C18 . C19 . 119.3(3) yes
C17 . C18 . H181 . 120.0 no
C19 . C18 . H181 . 120.7 no
C18 . C19 . C20 . 119.1(3) yes
C18 . C19 . H191 . 121.0 no
C20 . C19 . H191 . 120.0 no
C19 . C20 . N4 . 121.8(3) yes
C19 . C20 . C21 . 122.6(2) yes
N4 . C20 . C21 . 115.6(2) yes
C20 . C21 . N5 . 112.9(2) yes
C20 . C21 . C22 . 126.8(2) yes
N5 . C21 . C22 . 120.3(2) yes
C21 . C22 . C23 . 119.2(3) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 120.8 no
C22 . C23 . C24 . 119.7(3) yes
C22 . C23 . C37 . 119.3(3) yes
C24 . C23 . C37 . 120.9(3) yes
C23 . C24 . C25 . 118.9(3) yes
C23 . C24 . H241 . 120.8 no
C25 . C24 . H241 . 120.4 no
C24 . C25 . N5 . 120.5(2) yes
C24 . C25 . C26 . 127.1(3) yes
N5 . C25 . C26 . 112.4(2) yes
C25 . C26 . N6 . 115.2(2) yes
C25 . C26 . C27 . 123.2(2) yes
N6 . C26 . C27 . 121.6(2) yes
C26 . C27 . C28 . 119.0(3) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 121.3 no
C27 . C28 . C29 . 119.5(3) yes
C27 . C28 . H281 . 119.7 no
C29 . C28 . H281 . 120.8 no
C28 . C29 . C30 . 119.1(3) yes
C28 . C29 . H291 . 120.5 no
C30 . C29 . H291 . 120.4 no
C29 . C30 . N6 . 122.4(3) yes
C29 . C30 . H301 . 119.9 no
N6 . C30 . H301 . 117.6 no
C8 . C31 . C32 . 121.6(3) yes
C8 . C31 . C35 . 120.4(3) yes
C32 . C31 . C35 . 118.0(3) yes
C31 . C32 . C33 . 119.4(3) yes
C31 . C32 . H321 . 120.6 no
C33 . C32 . H321 . 120.0 no
C32 . C33 . C34 . 120.5(3) yes
C32 . C33 . H331 . 120.5 no
C34 . C33 . H331 . 119.0 no
C33 . C34 . N7 . 119.5(3) yes
C33 . C34 . H341 . 120.9 no
N7 . C34 . H341 . 119.6 no
C31 . C35 . N7 . 121.0(3) yes
C31 . C35 . H351 . 120.2 no
N7 . C35 . H351 . 118.8 no
N7 . C36 . H361 . 109.5 no
N7 . C36 . H362 . 110.0 no
H361 . C36 . H362 . 109.7 no
N7 . C36 . H363 . 108.7 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C23 . C37 . C38 . 122.7(3) yes
C23 . C37 . C41 . 118.8(3) yes
C38 . C37 . C41 . 118.5(3) yes
C37 . C38 . C39 . 119.0(3) yes
C37 . C38 . H381 . 120.2 no
C39 . C38 . H381 . 120.8 no
C38 . C39 . C40 . 120.1(3) yes
C38 . C39 . H391 . 120.0 no
C40 . C39 . H391 . 119.9 no
C39 . C40 . N8 . 120.3(3) yes
C39 . C40 . H401 . 120.4 no
N8 . C40 . H401 . 119.3 no
C37 . C41 . N8 . 121.0(3) yes
C37 . C41 . H411 . 120.3 no
N8 . C41 . H411 . 118.8 no
N8 . C42 . H421 . 110.1 no
N8 . C42 . H422 . 108.9 no
H421 . C42 . H422 . 109.7 no
N8 . C42 . H423 . 109.5 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.1 no
F1 . P1 . F2 . 178.02(19) yes
F1 . P1 . F3 . 91.4(2) yes
F2 . P1 . F3 . 90.0(2) yes
F1 . P1 . F4 . 90.4(2) yes
F2 . P1 . F4 . 88.2(2) yes
F3 . P1 . F4 . 178.1(3) yes
F1 . P1 . F5 . 93.9(3) yes
F2 . P1 . F5 . 87.5(3) yes
F3 . P1 . F5 . 91.7(4) yes
F4 . P1 . F5 . 88.8(3) yes
F1 . P1 . F6 . 85.8(3) yes
F2 . P1 . F6 . 92.8(3) yes
F3 . P1 . F6 . 90.9(3) yes
F4 . P1 . F6 . 88.6(3) yes
F5 . P1 . F6 . 177.4(4) yes
F1 . P1 . F13 . 91.6(3) yes
F2 . P1 . F13 . 88.0(3) yes
F1 . P1 . F14 . 87.0(3) yes
F2 . P1 . F14 . 93.5(3) yes
F1 . P1 . F15 . 87.4(3) yes
F2 . P1 . F15 . 94.5(3) yes
F1 . P1 . F16 . 91.7(3) yes
F2 . P1 . F16 . 86.3(3) yes
F13 . P1 . F14 . 178.2(3) yes
F13 . P1 . F15 . 88.8(4) yes
F14 . P1 . F15 . 89.9(4) yes
F13 . P1 . F16 . 90.7(4) yes
F14 . P1 . F16 . 90.6(4) yes
F15 . P1 . F16 . 179.0(4) yes
F21 . P2 . F22 . 175.5(3) yes
F21 . P2 . F23 . 84.6(2) yes
F22 . P2 . F23 . 92.7(3) yes
F21 . P2 . F24 . 86.7(3) yes
F22 . P2 . F24 . 96.0(3) yes
F23 . P2 . F24 . 171.2(3) yes
F21 . P2 . F25 . 84.9(3) yes
F22 . P2 . F25 . 98.5(4) yes
F23 . P2 . F25 . 87.8(3) yes
F24 . P2 . F25 . 91.6(4) yes
F21 . P2 . F26 . 85.4(3) yes
F22 . P2 . F26 . 91.0(3) yes
F23 . P2 . F26 . 89.1(3) yes
F24 . P2 . F26 . 90.0(4) yes
F25 . P2 . F26 . 170.1(3) yes
F31 . P2 . F32 . 165.0(4) yes
F31 . P2 . F33 . 82.0(3) yes
F32 . P2 . F33 . 90.9(3) yes
F31 . P2 . F34 . 86.7(4) yes
F32 . P2 . F34 . 97.5(4) yes
F33 . P2 . F34 . 164.2(5) yes
F31 . P2 . F35 . 81.5(3) yes
F32 . P2 . F35 . 84.5(3) yes
F33 . P2 . F35 . 82.2(3) yes
F34 . P2 . F35 . 85.3(3) yes
F31 . P2 . F36 . 90.3(4) yes
F32 . P2 . F36 . 103.2(4) yes
F33 . P2 . F36 . 91.7(4) yes
F34 . P2 . F36 . 99.3(4) yes
F35 . P2 . F36 . 170.3(4) yes
F41 . P3 . F42 . 179.33(14) yes
F41 . P3 . F43 . 90.92(15) yes
F42 . P3 . F43 . 89.45(14) yes
F41 . P3 . F44 . 90.48(16) yes
F42 . P3 . F44 . 89.12(14) yes
F43 . P3 . F44 . 176.42(17) yes
F41 . P3 . F45 . 89.86(13) yes
F42 . P3 . F45 . 89.59(12) yes
F43 . P3 . F45 . 88.58(15) yes
F44 . P3 . F45 . 88.12(16) yes
F41 . P3 . F46 . 90.12(14) yes
F42 . P3 . F46 . 90.43(14) yes
F43 . P3 . F46 . 91.85(18) yes
F44 . P3 . F46 . 91.45(19) yes
F45 . P3 . F46 . 179.57(18) yes
F51 . P4 . F52 . 179.70(12) yes
F51 . P4 . F53 . 89.97(12) yes
F52 . P4 . F53 . 90.06(12) yes
F51 . P4 . F54 . 90.09(11) yes
F52 . P4 . F54 . 89.88(11) yes
F53 . P4 . F54 . 179.44(12) yes
F51 . P4 . F55 . 90.42(11) yes
F52 . P4 . F55 . 89.88(11) yes
F53 . P4 . F55 . 90.86(12) yes
F54 . P4 . F55 . 89.70(11) yes
F51 . P4 . F56 . 89.97(11) yes
F52 . P4 . F56 . 89.73(12) yes
F53 . P4 . F56 . 89.74(12) yes
F54 . P4 . F56 . 89.70(12) yes
F55 . P4 . F56 . 179.29(12) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . N1 . 2.075(2) yes
Ru1 . N2 . 1.975(2) yes
Ru1 . N3 . 2.076(2) yes
Ru1 . N4 . 2.083(2) yes
Ru1 . N5 . 1.986(2) yes
Ru1 . N6 . 2.076(2) yes
N1 . C1 . 1.346(4) yes
N1 . C5 . 1.369(3) yes
N2 . C6 . 1.356(3) yes
N2 . C10 . 1.353(3) yes
N3 . C11 . 1.374(3) yes
N3 . C15 . 1.347(3) yes
N4 . C16 . 1.347(4) yes
N4 . C20 . 1.365(3) yes
N5 . C21 . 1.354(3) yes
N5 . C25 . 1.347(3) yes
N6 . C26 . 1.368(3) yes
N6 . C30 . 1.345(3) yes
N7 . C34 . 1.338(4) yes
N7 . C35 . 1.346(4) yes
N7 . C36 . 1.481(4) yes
N8 . C40 . 1.336(4) yes
N8 . C41 . 1.341(4) yes
N8 . C42 . 1.482(4) yes
C1 . C2 . 1.382(4) yes
C1 . H11 . 0.934 no
C2 . C3 . 1.378(5) yes
C2 . H21 . 0.928 no
C3 . C4 . 1.382(4) yes
C3 . H31 . 0.921 no
C4 . C5 . 1.391(4) yes
C4 . H41 . 0.931 no
C5 . C6 . 1.469(4) yes
C6 . C7 . 1.385(4) yes
C7 . C8 . 1.398(4) yes
C7 . H71 . 0.935 no
C8 . C9 . 1.397(4) yes
C8 . C31 . 1.487(4) yes
C9 . C10 . 1.381(4) yes
C9 . H91 . 0.933 no
C10 . C11 . 1.469(4) yes
C11 . C12 . 1.382(4) yes
C12 . C13 . 1.388(4) yes
C12 . H121 . 0.934 no
C13 . C14 . 1.385(4) yes
C13 . H131 . 0.936 no
C14 . C15 . 1.382(4) yes
C14 . H141 . 0.933 no
C15 . H151 . 0.930 no
C16 . C17 . 1.385(4) yes
C16 . H161 . 0.927 no
C17 . C18 . 1.385(4) yes
C17 . H171 . 0.937 no
C18 . C19 . 1.383(4) yes
C18 . H181 . 0.933 no
C19 . C20 . 1.388(4) yes
C19 . H191 . 0.936 no
C20 . C21 . 1.466(4) yes
C21 . C22 . 1.383(4) yes
C22 . C23 . 1.388(4) yes
C22 . H221 . 0.933 no
C23 . C24 . 1.398(4) yes
C23 . C37 . 1.481(4) yes
C24 . C25 . 1.385(4) yes
C24 . H241 . 0.925 no
C25 . C26 . 1.479(4) yes
C26 . C27 . 1.388(4) yes
C27 . C28 . 1.381(4) yes
C27 . H271 . 0.924 no
C28 . C29 . 1.380(4) yes
C28 . H281 . 0.931 no
C29 . C30 . 1.381(4) yes
C29 . H291 . 0.934 no
C30 . H301 . 0.935 no
C31 . C32 . 1.392(4) yes
C31 . C35 . 1.381(4) yes
C32 . C33 . 1.382(4) yes
C32 . H321 . 0.935 no
C33 . C34 . 1.369(5) yes
C33 . H331 . 0.936 no
C34 . H341 . 0.932 no
C35 . H351 . 0.928 no
C36 . H361 . 0.961 no
C36 . H362 . 0.959 no
C36 . H363 . 0.957 no
C37 . C38 . 1.391(4) yes
C37 . C41 . 1.378(4) yes
C38 . C39 . 1.381(5) yes
C38 . H381 . 0.936 no
C39 . C40 . 1.366(5) yes
C39 . H391 . 0.927 no
C40 . H401 . 0.917 no
C41 . H411 . 0.932 no
C42 . H421 . 0.952 no
C42 . H422 . 0.950 no
C42 . H423 . 0.949 no
P1 . F1 . 1.574(2) yes
P1 . F2 . 1.578(3) yes
P1 . F3 . 1.544(5) yes
P1 . F4 . 1.585(4) yes
P1 . F5 . 1.559(5) yes
P1 . F6 . 1.578(5) yes
P1 . F13 . 1.564(5) yes
P1 . F14 . 1.561(5) yes
P1 . F15 . 1.566(5) yes
P1 . F16 . 1.566(5) yes
P2 . F21 . 1.683(4) yes
P2 . F22 . 1.473(4) yes
P2 . F23 . 1.592(4) yes
P2 . F24 . 1.539(4) yes
P2 . F25 . 1.545(5) yes
P2 . F26 . 1.601(5) yes
P2 . F31 . 1.680(5) yes
P2 . F32 . 1.488(5) yes
P2 . F33 . 1.610(5) yes
P2 . F34 . 1.520(5) yes
P2 . F35 . 1.710(5) yes
P2 . F36 . 1.444(5) yes
P3 . F41 . 1.580(2) yes
P3 . F42 . 1.600(2) yes
P3 . F43 . 1.588(3) yes
P3 . F44 . 1.594(3) yes
P3 . F45 . 1.593(2) yes
P3 . F46 . 1.573(2) yes
P4 . F51 . 1.594(2) yes
P4 . F52 . 1.599(2) yes
P4 . F53 . 1.597(2) yes
P4 . F54 . 1.598(2) yes
P4 . F55 . 1.600(2) yes
P4 . F56 . 1.609(2) yes
