#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:25:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179789 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008579.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_7008579
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
'Smith, Christopher B.'
_publ_section_title
;
 Formation of [2 + 2] diruthenium(II) metallomacrocycles from ligands
 containing 2,2':6',2''-terpyridine domains linked through flexible
 polyethyleneoxy spacers.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2259
_journal_page_last               2267
_journal_paper_doi               10.1039/b504670j
_journal_year                    2005
_chemical_formula_moiety         'C76 H72 N12 O10 Ru2, 4(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C88 H90 F24 N18 O10 P4 Ru2'
_chemical_formula_weight         2338.76
_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             05-03-10
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                100.87(2)
_cell_angle_beta                 111.407(9)
_cell_angle_gamma                111.286(18)
_cell_formula_units_Z            1
_cell_length_a                   13.7460(14)
_cell_length_b                   14.810(4)
_cell_length_c                   15.067(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2471.9(11)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_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    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.071
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            78319
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.014
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       plate
_exptl_crystal_F_000             1185
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1083
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         7167
_refine_ls_number_restraints     1203
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.024253
_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:
3.28 -0.140 2.77
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0712
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0535
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -19
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7167
_reflns_number_total             11329
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.4682(7)
_oxford_structure_analysis_title '9111130 cs72_2_173k'
_cod_data_source_file            b504670j.txt
_cod_data_source_block           cs72_2
_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_cell_volume        2471.8(12)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7008579
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 0.42749(3) 0.25129(3) 0.16251(3) 0.0258 1.0000 Uani . . . . . .
N1 N 0.5641(3) 0.2826(3) 0.3014(2) 0.0291 1.0000 Uani . . . . . .
N2 N 0.3821(3) 0.3112(3) 0.2594(2) 0.0276 1.0000 Uani . . . . . .
N3 N 0.2737(3) 0.2455(3) 0.0635(3) 0.0296 1.0000 Uani . . . . . .
N4 N 0.5259(3) 0.3780(3) 0.1365(2) 0.0283 1.0000 Uani . . . . . .
N5 N 0.4529(3) 0.1817(3) 0.0537(2) 0.0274 1.0000 Uani . . . . . .
N6 N 0.3464(3) 0.0986(3) 0.1494(3) 0.0314 1.0000 Uani . . . . . .
C1 C 0.6581(4) 0.2648(3) 0.3181(3) 0.0351 1.0000 Uani . . . . . .
C2 C 0.7392(4) 0.2819(4) 0.4142(4) 0.0417 1.0000 Uani . . . . . .
C3 C 0.7259(4) 0.3189(4) 0.4981(3) 0.0387 1.0000 Uani . . . . . .
C4 C 0.6319(4) 0.3381(3) 0.4827(3) 0.0340 1.0000 Uani . . . . . .
C5 C 0.5525(3) 0.3198(3) 0.3850(3) 0.0285 1.0000 Uani . . . . . .
C6 C 0.4476(3) 0.3359(3) 0.3606(3) 0.0281 1.0000 Uani . . . . . .
C7 C 0.4123(4) 0.3682(3) 0.4301(3) 0.0289 1.0000 Uani . . . . . .
C8 C 0.3057(4) 0.3734(3) 0.3914(3) 0.0304 1.0000 Uani . . . . . .
C9 C 0.2393(4) 0.3478(3) 0.2874(3) 0.0305 1.0000 Uani . . . . . .
C10 C 0.2813(3) 0.3173(3) 0.2232(3) 0.0281 1.0000 Uani . . . . . .
C11 C 0.2216(4) 0.2827(3) 0.1106(3) 0.0300 1.0000 Uani . . . . . .
C12 C 0.1185(4) 0.2874(4) 0.0554(3) 0.0363 1.0000 Uani . . . . . .
C13 C 0.0686(4) 0.2529(4) -0.0511(4) 0.0434 1.0000 Uani . . . . . .
C14 C 0.1206(4) 0.2144(4) -0.0984(3) 0.0397 1.0000 Uani . . . . . .
C15 C 0.2220(4) 0.2112(3) -0.0398(3) 0.0355 1.0000 Uani . . . . . .
C16 C 0.5655(4) 0.4795(3) 0.1858(3) 0.0357 1.0000 Uani . . . . . .
C17 C 0.6294(4) 0.5565(4) 0.1592(4) 0.0436 1.0000 Uani . . . . . .
C18 C 0.6538(4) 0.5295(4) 0.0808(3) 0.0409 1.0000 Uani . . . . . .
C19 C 0.6132(4) 0.4252(4) 0.0298(3) 0.0366 1.0000 Uani . . . . . .
C20 C 0.5496(3) 0.3513(3) 0.0585(3) 0.0287 1.0000 Uani . . . . . .
C21 C 0.5014(3) 0.2379(3) 0.0074(3) 0.0290 1.0000 Uani . . . . . .
C22 C 0.4987(4) 0.1903(3) -0.0826(3) 0.0311 1.0000 Uani . . . . . .
C23 C 0.4411(4) 0.0819(3) -0.1245(3) 0.0327 1.0000 Uani . . . . . .
C24 C 0.3912(4) 0.0241(3) -0.0751(3) 0.0316 1.0000 Uani . . . . . .
C25 C 0.3984(4) 0.0768(3) 0.0147(3) 0.0312 1.0000 Uani . . . . . .
C26 C 0.3454(3) 0.0290(3) 0.0745(3) 0.0288 1.0000 Uani . . . . . .
C27 C 0.2984(4) -0.0756(3) 0.0576(3) 0.0379 1.0000 Uani . . . . . .
C28 C 0.2508(5) -0.1134(4) 0.1181(4) 0.0466 1.0000 Uani . . . . . .
C29 C 0.2535(5) -0.0429(4) 0.1946(4) 0.0455 1.0000 Uani . . . . . .
C30 C 0.3007(4) 0.0609(4) 0.2075(3) 0.0387 1.0000 Uani . . . . . .
C31 C 0.4630(4) 0.0841(4) -0.2739(3) 0.0392 1.0000 Uani . . . . . .
C32 C 0.4291(4) 0.0097(4) -0.3743(3) 0.0416 1.0000 Uani . . . . . .
C33 C 0.2708(5) -0.0862(4) -0.5418(3) 0.0501 1.0000 Uani . . . . . .
C34 C 0.1399(5) -0.1357(4) -0.6037(4) 0.0547 1.0000 Uani . . . . . .
C35 C -0.0335(4) -0.2880(4) -0.6545(3) 0.0420 1.0000 Uani . . . . . .
C36 C -0.0845(4) -0.3813(3) -0.6291(3) 0.0365 1.0000 Uani . . . . . .
C37 C -0.1431(4) -0.4372(3) -0.5146(3) 0.0362 1.0000 Uani . . . . . .
C38 C -0.1635(4) -0.4053(3) -0.4256(3) 0.0356 1.0000 Uani . . . . . .
N7 N 0.2062(7) 0.1060(5) -0.6273(5) 0.1139 1.0000 Uani D U . . . .
C39 C 0.2281(5) 0.1505(5) -0.5445(5) 0.0796 1.0000 Uani D U . . . .
C40 C 0.2502(6) 0.2049(5) -0.4428(5) 0.0734 1.0000 Uani D U . . . .
N8 N -0.1723(6) -0.0907(5) -0.7219(4) 0.0846 1.0000 Uani D U . . . .
C41 C -0.1449(5) -0.0026(4) -0.6908(4) 0.0673 1.0000 Uani D U . . . .
C42 C -0.1151(6) 0.1081(5) -0.6545(5) 0.0768 1.0000 Uani D U . . . .
N9 N 0.8728(9) 0.3067(9) -0.2164(9) 0.0675 0.5000 Uani D U . . . .
C43 C 0.9122(8) 0.3799(9) -0.1463(9) 0.0717 0.5000 Uani D U . . . .
C44 C 0.9582(12) 0.4738(10) -0.0558(10) 0.0887 0.5000 Uani D U . . . .
N10 N -0.0191(15) 0.0838(12) 0.1596(12) 0.1740 0.5000 Uani D U . . . .
C45 C -0.0130(9) 0.0453(11) 0.0876(9) 0.1558 0.5000 Uani D U . . . .
C46 C 0.0000 0.0000 0.0000 0.1419 1.0000 Uani DS U . . . .
O1 O 0.4256(3) 0.0258(2) -0.2152(2) 0.0388 1.0000 Uani . . . . . .
O2 O 0.3049(3) -0.0371(3) -0.4376(2) 0.0470 1.0000 Uani . . . . . .
O3 O 0.0863(3) -0.2243(2) -0.5817(2) 0.0424 1.0000 Uani . . . . . .
O4 O -0.1025(3) -0.3517(2) -0.5433(2) 0.0378 1.0000 Uani . . . . . .
O5 O -0.2747(3) -0.4024(2) -0.4628(2) 0.0365 1.0000 Uani . . . . . .
P1 P 0.61584(15) 0.38096(11) -0.24702(10) 0.0582 1.0000 Uani D . . . . .
P2 P 0.12585(12) -0.34312(12) -0.18359(11) 0.0538 1.0000 Uani D . . . . .
F1 F 0.5028(3) 0.3310(2) -0.2303(2) 0.0656 1.0000 Uani D U . . . .
F2 F 0.7269(3) 0.4304(3) -0.2648(3) 0.0793 1.0000 Uani D U . . . .
F3 F 0.5506(3) 0.4270(3) -0.3218(2) 0.0682 1.0000 Uani D U . . . .
F4 F 0.6792(3) 0.3338(3) -0.1711(3) 0.0763 1.0000 Uani D U . . . .
F5 F 0.6679(4) 0.4846(3) -0.1527(2) 0.0757 1.0000 Uani D U . . . .
F6 F 0.5604(4) 0.2762(3) -0.3419(3) 0.0732 1.0000 Uani D U . . . .
F11 F 0.0955(6) -0.3497(6) -0.2991(6) 0.0704 0.658(7) Uani D U P . . .
F12 F 0.1495(6) -0.3174(5) -0.0644(4) 0.0689 0.658(7) Uani D U P . . .
F13 F 0.0813(5) -0.2534(5) -0.1797(4) 0.0650 0.658(7) Uani D U P . . .
F14 F 0.1613(7) -0.4261(6) -0.1785(5) 0.0985 0.658(7) Uani D U P . . .
F15 F -0.0093(5) -0.4236(5) -0.2188(4) 0.0791 0.658(7) Uani D U P . . .
F16 F 0.2564(5) -0.2502(6) -0.1410(5) 0.0699 0.658(7) Uani D U P . . .
F110 F 0.0752(14) -0.3844(11) -0.3025(12) 0.0705 0.342(7) Uani D U P . . .
F120 F 0.1918(11) -0.3257(10) -0.0702(9) 0.0625 0.342(7) Uani D U P . . .
F130 F 0.0416(11) -0.3131(12) -0.1781(9) 0.0800 0.342(7) Uani D U P . . .
F140 F 0.2222(9) -0.3845(8) -0.2007(7) 0.0540 0.342(7) Uani D U P . . .
F150 F 0.2220(12) -0.2307(9) -0.1657(10) 0.0634 0.342(7) Uani D U P . . .
F160 F 0.0508(12) -0.4652(9) -0.2092(10) 0.0898 0.342(7) Uani D U P . . .
H11 H 0.6681 0.2393 0.2604 0.0476 1.0000 Uiso . . . . . .
H21 H 0.8049 0.2685 0.4232 0.0507 1.0000 Uiso . . . . . .
H31 H 0.7810 0.3305 0.5657 0.0478 1.0000 Uiso . . . . . .
H41 H 0.6218 0.3645 0.5403 0.0388 1.0000 Uiso . . . . . .
H71 H 0.4591 0.3867 0.5024 0.0332 1.0000 Uiso . . . . . .
H91 H 0.1664 0.3513 0.2607 0.0374 1.0000 Uiso . . . . . .
H121 H 0.0827 0.3138 0.0900 0.0420 1.0000 Uiso . . . . . .
H131 H -0.0020 0.2561 -0.0909 0.0515 1.0000 Uiso . . . . . .
H141 H 0.0870 0.1898 -0.1719 0.0419 1.0000 Uiso . . . . . .
H151 H 0.2580 0.1835 -0.0735 0.0393 1.0000 Uiso . . . . . .
H161 H 0.5497 0.4998 0.2412 0.0408 1.0000 Uiso . . . . . .
H171 H 0.6561 0.6285 0.1957 0.0454 1.0000 Uiso . . . . . .
H181 H 0.6977 0.5820 0.0615 0.0448 1.0000 Uiso . . . . . .
H191 H 0.6300 0.4045 -0.0247 0.0429 1.0000 Uiso . . . . . .
H221 H 0.5354 0.2308 -0.1149 0.0377 1.0000 Uiso . . . . . .
H241 H 0.3524 -0.0507 -0.1032 0.0386 1.0000 Uiso . . . . . .
H271 H 0.2987 -0.1225 0.0043 0.0439 1.0000 Uiso . . . . . .
H281 H 0.2177 -0.1862 0.1074 0.0559 1.0000 Uiso . . . . . .
H291 H 0.2218 -0.0662 0.2380 0.0575 1.0000 Uiso . . . . . .
H301 H 0.3008 0.1086 0.2606 0.0478 1.0000 Uiso . . . . . .
H311 H 0.5473 0.1278 -0.2373 0.0474 1.0000 Uiso . . . . . .
H312 H 0.4245 0.1269 -0.2850 0.0474 1.0000 Uiso . . . . . .
H321 H 0.4693 0.0463 -0.4069 0.0484 1.0000 Uiso . . . . . .
H322 H 0.4513 -0.0433 -0.3635 0.0484 1.0000 Uiso . . . . . .
H331 H 0.3073 -0.0351 -0.5661 0.0524 1.0000 Uiso . . . . . .
H332 H 0.2960 -0.1385 -0.5481 0.0524 1.0000 Uiso . . . . . .
H341 H 0.1183 -0.1568 -0.6754 0.0576 1.0000 Uiso . . . . . .
H342 H 0.1131 -0.0865 -0.5872 0.0576 1.0000 Uiso . . . . . .
H351 H -0.0397 -0.3107 -0.7214 0.0495 1.0000 Uiso . . . . . .
H352 H -0.0762 -0.2494 -0.6542 0.0495 1.0000 Uiso . . . . . .
H361 H -0.1589 -0.4327 -0.6870 0.0423 1.0000 Uiso . . . . . .
H362 H -0.0307 -0.4099 -0.6128 0.0423 1.0000 Uiso . . . . . .
H371 H -0.2160 -0.4926 -0.5714 0.0422 1.0000 Uiso . . . . . .
H372 H -0.0848 -0.4609 -0.4957 0.0422 1.0000 Uiso . . . . . .
H381 H -0.1662 -0.4548 -0.3924 0.0451 1.0000 Uiso . . . . . .
H382 H -0.0999 -0.3375 -0.3777 0.0451 1.0000 Uiso . . . . . .
H401 H 0.3335 0.2485 -0.3990 0.1044 1.0000 Uiso . . . . . .
H402 H 0.2105 0.2470 -0.4469 0.1044 1.0000 Uiso . . . . . .
H403 H 0.2199 0.1547 -0.4147 0.1044 1.0000 Uiso . . . . . .
H421 H -0.0363 0.1475 -0.5970 0.0914 1.0000 Uiso . . . . . .
H422 H -0.1176 0.1340 -0.7087 0.0914 1.0000 Uiso . . . . . .
H423 H -0.1706 0.1156 -0.6336 0.0914 1.0000 Uiso . . . . . .
H442 H 0.9502 0.5288 -0.0782 0.1153 0.5000 Uiso . . . . . .
H443 H 0.9152 0.4579 -0.0183 0.1153 0.5000 Uiso . . . . . .
H444 H 1.0405 0.4971 -0.0119 0.1148 0.5000 Uiso . . . . . .
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 57.7997
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.4200 0.8360 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'
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'
P 0.0900 0.0950 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 0.0140 0.0100 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'
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 . 78.75(13) yes
N1 . Ru1 . N3 . 157.55(13) yes
N2 . Ru1 . N3 . 78.80(13) yes
N1 . Ru1 . N4 . 95.19(13) yes
N2 . Ru1 . N4 . 104.45(14) yes
N3 . Ru1 . N4 . 89.96(13) yes
N1 . Ru1 . N5 . 107.14(13) yes
N2 . Ru1 . N5 . 173.26(14) yes
N3 . Ru1 . N5 . 95.30(13) yes
N4 . Ru1 . N5 . 78.60(13) yes
N1 . Ru1 . N6 . 89.01(13) yes
N2 . Ru1 . N6 . 97.76(14) yes
N3 . Ru1 . N6 . 94.43(13) yes
N4 . Ru1 . N6 . 157.79(13) yes
N5 . Ru1 . N6 . 79.33(14) yes
Ru1 . N1 . C1 . 127.8(3) yes
Ru1 . N1 . C5 . 114.6(3) yes
C1 . N1 . C5 . 117.4(3) yes
Ru1 . N2 . C6 . 119.1(3) yes
Ru1 . N2 . C10 . 119.5(3) yes
C6 . N2 . C10 . 121.1(3) yes
Ru1 . N3 . C11 . 114.0(3) yes
Ru1 . N3 . C15 . 127.8(3) yes
C11 . N3 . C15 . 118.2(4) yes
Ru1 . N4 . C16 . 128.0(3) yes
Ru1 . N4 . C20 . 113.9(3) yes
C16 . N4 . C20 . 118.0(3) yes
Ru1 . N5 . C21 . 118.9(3) yes
Ru1 . N5 . C25 . 118.0(3) yes
C21 . N5 . C25 . 121.6(3) yes
Ru1 . N6 . C26 . 114.3(3) yes
Ru1 . N6 . C30 . 128.2(3) yes
C26 . N6 . C30 . 117.4(4) yes
N1 . C1 . C2 . 122.6(4) yes
N1 . C1 . H11 . 118.603 no
C2 . C1 . H11 . 118.841 no
C1 . C2 . C3 . 119.4(4) yes
C1 . C2 . H21 . 120.374 no
C3 . C2 . H21 . 120.193 no
C2 . C3 . C4 . 118.8(4) yes
C2 . C3 . H31 . 120.707 no
C4 . C3 . H31 . 120.499 no
C3 . C4 . C5 . 119.9(4) yes
C3 . C4 . H41 . 119.825 no
C5 . C4 . H41 . 120.264 no
C4 . C5 . N1 . 121.9(4) yes
C4 . C5 . C6 . 123.9(4) yes
N1 . C5 . C6 . 114.2(3) yes
C5 . C6 . N2 . 113.1(3) yes
C5 . C6 . C7 . 125.9(4) yes
N2 . C6 . C7 . 120.9(4) yes
C6 . C7 . C8 . 117.7(3) yes
C6 . C7 . H71 . 121.288 no
C8 . C7 . H71 . 121.013 no
C7 . C8 . O5 2_555 114.6(3) yes
C7 . C8 . C9 . 120.8(4) yes
O5 2_555 C8 . C9 . 124.6(4) yes
C8 . C9 . C10 . 118.0(4) yes
C8 . C9 . H91 . 120.968 no
C10 . C9 . H91 . 121.008 no
C9 . C10 . N2 . 121.5(4) yes
C9 . C10 . C11 . 126.3(4) yes
N2 . C10 . C11 . 112.2(3) yes
C10 . C11 . N3 . 115.4(3) yes
C10 . C11 . C12 . 122.9(4) yes
N3 . C11 . C12 . 121.7(4) yes
C11 . C12 . C13 . 118.7(4) yes
C11 . C12 . H121 . 120.602 no
C13 . C12 . H121 . 120.735 no
C12 . C13 . C14 . 119.4(4) yes
C12 . C13 . H131 . 120.231 no
C14 . C13 . H131 . 120.342 no
C13 . C14 . C15 . 119.3(4) yes
C13 . C14 . H141 . 120.457 no
C15 . C14 . H141 . 120.290 no
C14 . C15 . N3 . 122.8(4) yes
C14 . C15 . H151 . 118.863 no
N3 . C15 . H151 . 118.368 no
N4 . C16 . C17 . 121.9(4) yes
N4 . C16 . H161 . 119.137 no
C17 . C16 . H161 . 118.987 no
C16 . C17 . C18 . 120.0(4) yes
C16 . C17 . H171 . 119.908 no
C18 . C17 . H171 . 120.048 no
C17 . C18 . C19 . 118.3(4) yes
C17 . C18 . H181 . 120.776 no
C19 . C18 . H181 . 120.895 no
C18 . C19 . C20 . 119.7(4) yes
C18 . C19 . H191 . 119.887 no
C20 . C19 . H191 . 120.420 no
C19 . C20 . N4 . 122.0(4) yes
C19 . C20 . C21 . 123.4(4) yes
N4 . C20 . C21 . 114.5(3) yes
C20 . C21 . N5 . 113.2(3) yes
C20 . C21 . C22 . 125.5(3) yes
N5 . C21 . C22 . 121.2(4) yes
C21 . C22 . C23 . 117.8(4) yes
C21 . C22 . H221 . 121.138 no
C23 . C22 . H221 . 121.096 no
C22 . C23 . C24 . 120.4(4) yes
C22 . C23 . O1 . 123.7(4) yes
C24 . C23 . O1 . 115.8(4) yes
C23 . C24 . C25 . 118.5(4) yes
C23 . C24 . H241 . 120.701 no
C25 . C24 . H241 . 120.772 no
C24 . C25 . N5 . 120.5(4) yes
C24 . C25 . C26 . 126.1(4) yes
N5 . C25 . C26 . 113.4(3) yes
C25 . C26 . N6 . 114.0(3) yes
C25 . C26 . C27 . 124.0(4) yes
N6 . C26 . C27 . 122.0(4) yes
C26 . C27 . C28 . 120.0(4) yes
C26 . C27 . H271 . 120.029 no
C28 . C27 . H271 . 120.014 no
C27 . C28 . C29 . 118.0(4) yes
C27 . C28 . H281 . 121.145 no
C29 . C28 . H281 . 120.865 no
C28 . C29 . C30 . 119.6(4) yes
C28 . C29 . H291 . 120.269 no
C30 . C29 . H291 . 120.134 no
C29 . C30 . N6 . 123.1(4) yes
C29 . C30 . H301 . 118.387 no
N6 . C30 . H301 . 118.534 no
C32 . C31 . O1 . 108.9(4) yes
C32 . C31 . H312 . 109.452 no
O1 . C31 . H312 . 109.518 no
C31 . C32 . O2 . 109.4(4) yes
C31 . C32 . H322 . 109.313 no
O2 . C32 . H322 . 109.540 no
C34 . C33 . O2 . 109.6(4) yes
C34 . C33 . H332 . 109.451 no
O2 . C33 . H332 . 109.358 no
C33 . C34 . O3 . 109.7(4) yes
C33 . C34 . H342 . 109.409 no
O3 . C34 . H342 . 109.583 no
C36 . C35 . O3 . 109.6(4) yes
C36 . C35 . H352 . 109.580 no
O3 . C35 . H352 . 109.555 no
C35 . C36 . O4 . 109.8(3) yes
C35 . C36 . H362 . 109.431 no
O4 . C36 . H362 . 109.266 no
C38 . C37 . O4 . 109.6(3) yes
C38 . C37 . H372 . 109.630 no
O4 . C37 . H372 . 109.341 no
C37 . C38 . O5 . 108.8(3) yes
C37 . C38 . H382 . 109.466 no
O5 . C38 . H382 . 109.842 no
N7 . C39 . C40 . 177.6(4) yes
C39 . C40 . H402 . 109.708 no
C39 . C40 . H403 . 109.363 no
H402 . C40 . H403 . 108.946 no
N8 . C41 . C42 . 177.6(4) yes
C41 . C42 . H422 . 109.565 no
C41 . C42 . H423 . 109.730 no
H422 . C42 . H423 . 109.675 no
N9 . C43 . C44 . 177.6(5) yes
C43 . C44 . H442 . 109.679 no
C43 . C44 . H443 . 110.448 no
H442 . C44 . H443 . 109.180 no
C43 . C44 . H444 . 109.214 no
H442 . C44 . H444 . 109.027 no
H443 . C44 . H444 . 109.269 no
N10 . C45 . C46 . 177.6(5) yes
C31 . O1 . C23 . 116.6(3) yes
C32 . O2 . C33 . 112.1(4) yes
C34 . O3 . C35 . 111.9(3) yes
C36 . O4 . C37 . 110.3(3) yes
C38 . O5 . C8 2_555 116.3(3) yes
F1 . P1 . F2 . 179.4(2) yes
F1 . P1 . F3 . 90.0(2) yes
F2 . P1 . F3 . 89.5(2) yes
F1 . P1 . F4 . 88.8(2) yes
F2 . P1 . F4 . 91.7(2) yes
F3 . P1 . F4 . 178.8(2) yes
F1 . P1 . F5 . 89.2(2) yes
F2 . P1 . F5 . 91.0(2) yes
F3 . P1 . F5 . 89.4(2) yes
F4 . P1 . F5 . 90.4(2) yes
F1 . P1 . F6 . 89.38(19) yes
F2 . P1 . F6 . 90.3(2) yes
F3 . P1 . F6 . 90.2(2) yes
F4 . P1 . F6 . 90.0(2) yes
F5 . P1 . F6 . 178.5(2) yes
F11 . P2 . F12 . 168.4(5) yes
F11 . P2 . F13 . 84.4(4) yes
F12 . P2 . F13 . 84.1(3) yes
F11 . P2 . F14 . 101.3(5) yes
F12 . P2 . F14 . 90.3(4) yes
F13 . P2 . F14 . 173.6(4) yes
F11 . P2 . F15 . 92.1(3) yes
F12 . P2 . F15 . 87.6(3) yes
F13 . P2 . F15 . 85.2(3) yes
F14 . P2 . F15 . 91.4(4) yes
F11 . P2 . F16 . 90.6(3) yes
F12 . P2 . F16 . 88.2(3) yes
F13 . P2 . F16 . 87.0(3) yes
F14 . P2 . F16 . 95.9(4) yes
F15 . P2 . F16 . 171.5(4) yes
F110 . P2 . F120 . 162.1(8) yes
F110 . P2 . F130 . 98.8(8) yes
F120 . P2 . F130 . 97.6(7) yes
F110 . P2 . F140 . 76.8(7) yes
F120 . P2 . F140 . 86.8(5) yes
F130 . P2 . F140 . 175.5(6) yes
F110 . P2 . F150 . 94.1(7) yes
F120 . P2 . F150 . 91.1(6) yes
F130 . P2 . F150 . 96.5(7) yes
F140 . P2 . F150 . 84.6(5) yes
F110 . P2 . F160 . 80.8(7) yes
F120 . P2 . F160 . 89.9(7) yes
F130 . P2 . F160 . 97.8(8) yes
F140 . P2 . F160 . 80.9(6) yes
F150 . P2 . F160 . 165.4(6) 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 . 2.063(3) yes
Ru1 . N2 . 1.972(3) yes
Ru1 . N3 . 2.055(3) yes
Ru1 . N4 . 2.080(3) yes
Ru1 . N5 . 1.978(3) yes
Ru1 . N6 . 2.059(4) yes
N1 . C1 . 1.355(5) yes
N1 . C5 . 1.366(5) yes
N2 . C6 . 1.348(5) yes
N2 . C10 . 1.336(5) yes
N3 . C11 . 1.353(5) yes
N3 . C15 . 1.347(5) yes
N4 . C16 . 1.341(6) yes
N4 . C20 . 1.358(5) yes
N5 . C21 . 1.333(5) yes
N5 . C25 . 1.345(5) yes
N6 . C26 . 1.369(5) yes
N6 . C30 . 1.343(5) yes
C1 . C2 . 1.372(6) yes
C1 . H11 . 0.959 no
C2 . C3 . 1.383(7) yes
C2 . H21 . 0.962 no
C3 . C4 . 1.370(6) yes
C3 . H31 . 0.957 no
C4 . C5 . 1.376(6) yes
C4 . H41 . 0.961 no
C5 . C6 . 1.471(6) yes
C6 . C7 . 1.382(5) yes
C7 . C8 . 1.404(6) yes
C7 . H71 . 0.961 no
C8 . O5 2_555 1.348(5) yes
C8 . C9 . 1.383(6) yes
C9 . C10 . 1.380(5) yes
C9 . H91 . 0.959 no
C10 . C11 . 1.470(5) yes
C11 . C12 . 1.392(6) yes
C12 . C13 . 1.393(6) yes
C12 . H121 . 0.958 no
C13 . C14 . 1.364(7) yes
C13 . H131 . 0.961 no
C14 . C15 . 1.375(6) yes
C14 . H141 . 0.962 no
C15 . H151 . 0.961 no
C16 . C17 . 1.390(7) yes
C16 . H161 . 0.959 no
C17 . C18 . 1.370(7) yes
C17 . H171 . 0.961 no
C18 . C19 . 1.379(7) yes
C18 . H181 . 0.961 no
C19 . C20 . 1.382(6) yes
C19 . H191 . 0.957 no
C20 . C21 . 1.478(6) yes
C21 . C22 . 1.386(5) yes
C22 . C23 . 1.391(6) yes
C22 . H221 . 0.960 no
C23 . C24 . 1.394(6) yes
C23 . O1 . 1.354(5) yes
C24 . C25 . 1.377(5) yes
C24 . H241 . 0.960 no
C25 . C26 . 1.480(5) yes
C26 . C27 . 1.373(6) yes
C27 . C28 . 1.390(6) yes
C27 . H271 . 0.961 no
C28 . C29 . 1.382(7) yes
C28 . H281 . 0.959 no
C29 . C30 . 1.376(7) yes
C29 . H291 . 0.959 no
C30 . H301 . 0.960 no
C31 . C32 . 1.485(6) yes
C31 . O1 . 1.444(5) yes
C31 . H312 . 0.964 no
C32 . O2 . 1.418(6) yes
C32 . H322 . 0.959 no
C33 . C34 . 1.485(8) yes
C33 . O2 . 1.413(5) yes
C33 . H332 . 0.960 no
C34 . O3 . 1.418(6) yes
C34 . H342 . 0.961 no
C35 . C36 . 1.497(7) yes
C35 . O3 . 1.402(6) yes
C35 . H352 . 0.957 no
C36 . O4 . 1.422(5) yes
C36 . H362 . 0.960 no
C37 . C38 . 1.493(6) yes
C37 . O4 . 1.405(5) yes
C37 . H372 . 0.959 no
C38 . O5 . 1.444(5) yes
C38 . H382 . 0.960 no
N7 . C39 . 1.162(6) yes
C39 . C40 . 1.452(7) yes
C40 . H402 . 0.963 no
C40 . H403 . 0.963 no
N8 . C41 . 1.161(6) yes
C41 . C42 . 1.471(7) yes
C42 . H422 . 0.960 no
C42 . H423 . 0.957 no
N9 . C43 . 1.144(8) yes
C43 . C44 . 1.486(9) yes
C44 . C44 2_765 1.48(3) yes
C44 . H444 2_765 1.021 no
C44 . H442 . 0.965 no
C44 . H443 . 0.958 no
C44 . H444 . 0.959 no
N10 . C45 . 1.174(9) yes
C45 . C46 . 1.466(9) yes
P1 . F1 . 1.596(4) yes
P1 . F2 . 1.581(4) yes
P1 . F3 . 1.593(4) yes
P1 . F4 . 1.604(4) yes
P1 . F5 . 1.589(4) yes
P1 . F6 . 1.594(4) yes
P2 . F11 . 1.610(8) yes
P2 . F12 . 1.643(6) yes
P2 . F13 . 1.652(6) yes
P2 . F14 . 1.483(6) yes
P2 . F15 . 1.609(6) yes
P2 . F16 . 1.600(6) yes
P2 . F110 . 1.561(16) yes
P2 . F120 . 1.530(12) yes
P2 . F130 . 1.406(11) yes
P2 . F140 . 1.725(8) yes
P2 . F150 . 1.601(11) yes
P2 . F160 . 1.605(12) yes
H443 . H444 2_765 0.642 no
