#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004752.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_7004752
loop_
_publ_author_name
'Constable, Edwin C.'
'Figgemeier, Egbert'
'Housecroft, Catherine E.'
'Kokatam, Swarna Latha'
'Medlycott, Elaine A.'
'Neuburger, Markus'
'Schaffner, Silvia'
'Zampese, Jennifer A.'
_publ_section_title
;
 Wiring terpyridine: approaches to alkynylthienyl
 2,2′:6′,2″-terpyridines
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6752
_journal_page_last               6762
_journal_paper_doi               10.1039/b811747k
_journal_year                    2008
_chemical_formula_moiety
'2(C38 H24 Br2 N6 Ru S2), 4(F6 P), 5(C2 H3 N)'
_chemical_formula_sum            'C86 H63 Br4 F24 N17 P4 Ru2 S4'
_chemical_formula_weight         2564.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-10-16
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 111.2193(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9200(5)
_cell_length_b                   16.6540(3)
_cell_length_c                   27.7472(6)
_cell_measurement_reflns_used    35873
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     9442.5(3)
_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  0.060
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            73683
_diffrn_reflns_theta_full        27.415
_diffrn_reflns_theta_max         27.415
_diffrn_reflns_theta_min         0.996
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.273
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       plate
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.53
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1311
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1270
_refine_ls_number_reflns         13157
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001381
_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:
1.44 1.38 1.08
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0612
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0493
_reflns_limit_h_max              26
_reflns_limit_h_min              -28
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                13157
_reflns_number_total             21466
_reflns_threshold_expression     I>1.5σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.08494(11)
_oxford_structure_analysis_title '10161333 em148_173k'
_cod_data_source_file            b811747k.txt
_cod_data_source_block           em148
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/c 1 '
_cod_database_code               7004752
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.019274(14) 0.260394(16) 0.200554(12) 0.0239 1.0000 Uani . . . . . .
Ru2 Ru 0.521729(14) 0.276834(16) 0.698437(12) 0.0234 1.0000 Uani . . . . . .
N1 N -0.01345(14) 0.17941(17) 0.24198(12) 0.0234 1.0000 Uani . . . . . .
N2 N -0.07628(14) 0.26725(17) 0.16282(12) 0.0228 1.0000 Uani . . . . . .
N3 N 0.01428(15) 0.34503(18) 0.14485(13) 0.0268 1.0000 Uani . . . . . .
N4 N 0.03254(15) 0.34699(18) 0.25655(13) 0.0269 1.0000 Uani . . . . . .
N5 N 0.11445(15) 0.25162(18) 0.23933(13) 0.0261 1.0000 Uani . . . . . .
N6 N 0.04376(15) 0.17014(18) 0.15956(12) 0.0248 1.0000 Uani . . . . . .
N7 N 0.49315(15) 0.19852(18) 0.74365(13) 0.0277 1.0000 Uani . . . . . .
N8 N 0.42554(15) 0.27837(17) 0.66177(13) 0.0253 1.0000 Uani . . . . . .
N9 N 0.51197(15) 0.35840(18) 0.63929(12) 0.0256 1.0000 Uani . . . . . .
N10 N 0.53334(15) 0.36879(18) 0.75121(12) 0.0254 1.0000 Uani . . . . . .
N11 N 0.61713(15) 0.27222(17) 0.73707(12) 0.0252 1.0000 Uani . . . . . .
N12 N 0.54821(15) 0.18237(18) 0.66112(13) 0.0263 1.0000 Uani . . . . . .
C1 C 0.0225(2) 0.1354(2) 0.28281(16) 0.0329 1.0000 Uani . . . . . .
C2 C -0.0053(2) 0.0851(3) 0.30871(17) 0.0369 1.0000 Uani . . . . . .
C3 C -0.0723(2) 0.0796(3) 0.29238(18) 0.0386 1.0000 Uani . . . . . .
C4 C -0.1101(2) 0.1248(2) 0.25064(16) 0.0324 1.0000 Uani . . . . . .
C5 C -0.08044(18) 0.1736(2) 0.22554(15) 0.0265 1.0000 Uani . . . . . .
C6 C -0.11658(18) 0.2230(2) 0.17944(15) 0.0248 1.0000 Uani . . . . . .
C7 C -0.18385(17) 0.2272(2) 0.15410(15) 0.0255 1.0000 Uani . . . . . .
C8 C -0.21002(19) 0.2772(2) 0.11101(15) 0.0270 1.0000 Uani . . . . . .
C9 C -0.16674(19) 0.3213(2) 0.09433(15) 0.0277 1.0000 Uani . . . . . .
C10 C -0.10037(19) 0.3157(2) 0.12123(15) 0.0271 1.0000 Uani . . . . . .
C11 C -0.04776(19) 0.3598(2) 0.11078(15) 0.0284 1.0000 Uani . . . . . .
C12 C -0.0602(2) 0.4127(2) 0.06969(18) 0.0372 1.0000 Uani . . . . . .
C13 C -0.0070(3) 0.4513(3) 0.06375(18) 0.0433 1.0000 Uani . . . . . .
C14 C 0.0551(2) 0.4377(2) 0.09811(19) 0.0397 1.0000 Uani . . . . . .
C15 C 0.0638(2) 0.3849(2) 0.13821(18) 0.0357 1.0000 Uani . . . . . .
C16 C -0.0123(2) 0.3971(2) 0.26247(17) 0.0328 1.0000 Uani . . . . . .
C17 C 0.0013(2) 0.4512(2) 0.30238(18) 0.0354 1.0000 Uani . . . . . .
C18 C 0.0638(2) 0.4534(3) 0.33881(18) 0.0403 1.0000 Uani . . . . . .
C19 C 0.1117(2) 0.4030(3) 0.33365(17) 0.0351 1.0000 Uani . . . . . .
C20 C 0.09525(18) 0.3507(2) 0.29194(15) 0.0263 1.0000 Uani . . . . . .
C21 C 0.14314(18) 0.2968(2) 0.28189(16) 0.0271 1.0000 Uani . . . . . .
C22 C 0.20896(19) 0.2904(2) 0.30954(16) 0.0318 1.0000 Uani . . . . . .
C23 C 0.24722(18) 0.2372(2) 0.29323(17) 0.0294 1.0000 Uani . . . . . .
C24 C 0.21633(18) 0.1904(2) 0.24937(16) 0.0280 1.0000 Uani . . . . . .
C25 C 0.14976(18) 0.1977(2) 0.22309(15) 0.0266 1.0000 Uani . . . . . .
C26 C 0.10885(19) 0.1511(2) 0.17788(16) 0.0280 1.0000 Uani . . . . . .
C27 C 0.1331(2) 0.0902(2) 0.15574(17) 0.0326 1.0000 Uani . . . . . .
C28 C 0.0905(2) 0.0487(3) 0.11374(18) 0.0389 1.0000 Uani . . . . . .
C29 C 0.0250(2) 0.0693(2) 0.09463(18) 0.0366 1.0000 Uani . . . . . .
C30 C 0.0032(2) 0.1295(2) 0.11846(16) 0.0304 1.0000 Uani . . . . . .
C31 C -0.28080(18) 0.2856(2) 0.08377(15) 0.0283 1.0000 Uani . . . . . .
C32 C -0.31345(19) 0.3416(2) 0.04741(16) 0.0310 1.0000 Uani . . . . . .
C33 C -0.3821(2) 0.3300(2) 0.02961(16) 0.0323 1.0000 Uani . . . . . .
C34 C -0.4020(2) 0.2677(2) 0.05211(17) 0.0350 1.0000 Uani . . . . . .
C35 C 0.31789(19) 0.2315(2) 0.32225(16) 0.0314 1.0000 Uani . . . . . .
C36 C 0.3556(2) 0.2778(3) 0.36245(18) 0.0369 1.0000 Uani . . . . . .
C37 C 0.4220(2) 0.2558(3) 0.37942(18) 0.0388 1.0000 Uani . . . . . .
C38 C 0.4350(2) 0.1941(3) 0.35391(19) 0.0440 1.0000 Uani . . . . . .
C41 C 0.53162(19) 0.1592(2) 0.78588(16) 0.0318 1.0000 Uani . . . . . .
C42 C 0.5067(2) 0.1100(3) 0.81458(18) 0.0379 1.0000 Uani . . . . . .
C43 C 0.4404(2) 0.1004(2) 0.79918(17) 0.0362 1.0000 Uani . . . . . .
C44 C 0.3990(2) 0.1394(2) 0.75488(17) 0.0341 1.0000 Uani . . . . . .
C45 C 0.42626(18) 0.1883(2) 0.72745(15) 0.0282 1.0000 Uani . . . . . .
C46 C 0.38768(18) 0.2331(2) 0.68076(15) 0.0268 1.0000 Uani . . . . . .
C47 C 0.31988(18) 0.2331(2) 0.65563(15) 0.0279 1.0000 Uani . . . . . .
C48 C 0.29158(18) 0.2804(2) 0.61213(15) 0.0256 1.0000 Uani . . . . . .
C49 C 0.33245(19) 0.3257(2) 0.59374(16) 0.0296 1.0000 Uani . . . . . .
C50 C 0.39893(19) 0.3245(2) 0.61951(15) 0.0271 1.0000 Uani . . . . . .
C51 C 0.44843(18) 0.3720(2) 0.60720(15) 0.0279 1.0000 Uani . . . . . .
C52 C 0.4330(2) 0.4274(3) 0.56782(17) 0.0374 1.0000 Uani . . . . . .
C53 C 0.4827(2) 0.4702(3) 0.55983(18) 0.0404 1.0000 Uani . . . . . .
C54 C 0.5464(2) 0.4559(2) 0.59169(18) 0.0379 1.0000 Uani . . . . . .
C55 C 0.5600(2) 0.4005(2) 0.63139(17) 0.0323 1.0000 Uani . . . . . .
C56 C 0.48689(19) 0.4180(2) 0.75526(16) 0.0309 1.0000 Uani . . . . . .
C57 C 0.5003(2) 0.4771(3) 0.79270(18) 0.0373 1.0000 Uani . . . . . .
C58 C 0.5644(2) 0.4858(3) 0.82764(19) 0.0413 1.0000 Uani . . . . . .
C59 C 0.6125(2) 0.4360(3) 0.82306(17) 0.0380 1.0000 Uani . . . . . .
C60 C 0.59624(19) 0.3783(2) 0.78477(15) 0.0275 1.0000 Uani . . . . . .
C61 C 0.64461(18) 0.3221(2) 0.77734(15) 0.0264 1.0000 Uani . . . . . .
C62 C 0.71051(18) 0.3179(2) 0.80671(15) 0.0267 1.0000 Uani . . . . . .
C63 C 0.74959(18) 0.2606(2) 0.79411(15) 0.0268 1.0000 Uani . . . . . .
C64 C 0.71952(17) 0.2084(2) 0.75265(15) 0.0256 1.0000 Uani . . . . . .
C65 C 0.65337(19) 0.2151(2) 0.72512(15) 0.0269 1.0000 Uani . . . . . .
C66 C 0.61357(19) 0.1631(2) 0.68219(15) 0.0260 1.0000 Uani . . . . . .
C67 C 0.6387(2) 0.0985(2) 0.66388(17) 0.0332 1.0000 Uani . . . . . .
C68 C 0.5971(2) 0.0533(3) 0.62343(19) 0.0395 1.0000 Uani . . . . . .
C69 C 0.5320(2) 0.0740(3) 0.60192(19) 0.0392 1.0000 Uani . . . . . .
C70 C 0.5088(2) 0.1387(2) 0.62187(15) 0.0300 1.0000 Uani . . . . . .
C71 C 0.22041(18) 0.2847(2) 0.58435(15) 0.0274 1.0000 Uani . . . . . .
C72 C 0.18526(19) 0.3374(2) 0.54684(16) 0.0308 1.0000 Uani . . . . . .
C73 C 0.11799(19) 0.3220(2) 0.52940(16) 0.0319 1.0000 Uani . . . . . .
C74 C 0.10004(19) 0.2599(2) 0.55330(17) 0.0342 1.0000 Uani . . . . . .
C75 C 0.82008(19) 0.2564(2) 0.82430(16) 0.0291 1.0000 Uani . . . . . .
C76 C 0.8565(2) 0.3047(2) 0.86394(17) 0.0336 1.0000 Uani . . . . . .
C77 C 0.9233(2) 0.2829(3) 0.88225(18) 0.0364 1.0000 Uani . . . . . .
C78 C 0.9379(2) 0.2197(3) 0.85777(18) 0.0374 1.0000 Uani . . . . . .
S1 S -0.33533(5) 0.22046(6) 0.09561(4) 0.0312 1.0000 Uani . . . . . .
S2 S 0.36525(5) 0.16036(7) 0.30647(5) 0.0421 1.0000 Uani . . . . . .
S3 S 0.16839(5) 0.21730(6) 0.59805(4) 0.0330 1.0000 Uani . . . . . .
S4 S 0.86847(5) 0.18425(7) 0.81063(5) 0.0383 1.0000 Uani . . . . . .
Br1 Br -0.44077(2) 0.39813(3) -0.01996(2) 0.0482 1.0000 Uani . . . . . .
Br2 Br 0.48746(2) 0.31187(3) 0.43228(2) 0.0549 1.0000 Uani . . . . . .
Br3 Br 0.05698(2) 0.38315(3) 0.47655(2) 0.0476 1.0000 Uani . . . . . .
Br4 Br 0.98744(2) 0.33812(3) 0.93642(2) 0.0540 1.0000 Uani . . . . . .
P1 P 0.26104(6) 0.49643(7) 0.26985(6) 0.0450 1.0000 Uani . . . . . .
P2 P 0.18904(5) 0.00734(6) 0.32554(4) 0.0324 1.0000 Uani . . . . . .
P3 P 0.30491(5) 0.52052(6) 0.66696(5) 0.0340 1.0000 Uani . . . . . .
P4 P 0.77254(8) 0.01140(11) 0.45229(6) 0.0623 1.0000 Uani D U . . . .
F1 F 0.19895(15) 0.47860(18) 0.28517(15) 0.0619 1.0000 Uani . . . . . .
F2 F 0.32348(14) 0.51444(16) 0.25522(14) 0.0549 1.0000 Uani . . . . . .
F3 F 0.30757(17) 0.4550(2) 0.32234(16) 0.0713 1.0000 Uani . . . . . .
F4 F 0.21476(14) 0.53769(17) 0.21777(12) 0.0517 1.0000 Uani . . . . . .
F5 F 0.27049(14) 0.58194(17) 0.29903(13) 0.0549 1.0000 Uani . . . . . .
F6 F 0.25166(16) 0.41171(17) 0.24138(17) 0.0684 1.0000 Uani . . . . . .
F11 F 0.24027(16) -0.01438(18) 0.38113(12) 0.0604 1.0000 Uani . . . . . .
F12 F 0.13715(14) 0.02880(17) 0.26949(11) 0.0502 1.0000 Uani . . . . . .
F13 F 0.12993(14) -0.01601(17) 0.34364(13) 0.0527 1.0000 Uani . . . . . .
F14 F 0.24690(14) 0.03116(16) 0.30660(14) 0.0574 1.0000 Uani . . . . . .
F15 F 0.18505(14) 0.09834(15) 0.34299(12) 0.0484 1.0000 Uani . . . . . .
F16 F 0.19163(15) -0.08327(15) 0.30717(12) 0.0510 1.0000 Uani . . . . . .
F21 F 0.24525(15) 0.54564(17) 0.68321(17) 0.0686 1.0000 Uani . . . . . .
F22 F 0.36541(15) 0.49509(18) 0.65132(13) 0.0562 1.0000 Uani . . . . . .
F23 F 0.35489(15) 0.54185(18) 0.72378(11) 0.0529 1.0000 Uani . . . . . .
F24 F 0.25591(17) 0.4986(2) 0.61053(13) 0.0682 1.0000 Uani . . . . . .
F25 F 0.31036(15) 0.61110(15) 0.64959(13) 0.0536 1.0000 Uani . . . . . .
F26 F 0.30003(15) 0.43007(15) 0.68489(13) 0.0527 1.0000 Uani . . . . . .
F31 F 0.78099(19) 0.0153(2) 0.51143(13) 0.0756 1.0000 Uani D U . . . .
F32 F 0.7668(2) 0.0150(4) 0.39408(15) 0.1323 1.0000 Uani D U . . . .
F33 F 0.7007(2) 0.0434(4) 0.43793(19) 0.1353 1.0000 Uani D U . . . .
F34 F 0.84506(17) -0.0191(3) 0.46782(15) 0.0860 1.0000 Uani D U . . . .
F35 F 0.7996(3) 0.1024(3) 0.4595(2) 0.1330 1.0000 Uani D U . . . .
F36 F 0.7479(3) -0.0760(3) 0.4477(2) 0.1267 1.0000 Uani D U . . . .
N13 N 0.4092(4) 0.2213(4) 0.5185(2) 0.0945 1.0000 Uani D U . . . .
N14 N 0.8368(4) 0.4248(7) 0.5617(5) 0.1545 1.0000 Uani D U . . . .
N15 N 0.2394(4) 0.3102(4) 0.4405(3) 0.0867 1.0000 Uani D U . . . .
N16 N 0.6454(3) 0.3825(4) 0.4703(2) 0.0857 1.0000 Uani D U . . . .
N17 N 0.9225(5) 0.2679(5) 0.5162(4) 0.1271 1.0000 Uani D U . . . .
C81 C 0.3771(3) 0.1743(4) 0.4898(2) 0.0682 1.0000 Uani D U . . . .
C82 C 0.3373(4) 0.1146(4) 0.4538(3) 0.0803 1.0000 Uani D U . . . .
C83 C 0.7898(4) 0.4528(6) 0.5670(4) 0.1172 1.0000 Uani D U . . . .
C84 C 0.7319(5) 0.4856(6) 0.5731(5) 0.1175 1.0000 Uani D U . . . .
C85 C 0.2071(3) 0.2569(4) 0.4421(3) 0.0707 1.0000 Uani D U . . . .
C86 C 0.1659(5) 0.1902(5) 0.4439(4) 0.1031 1.0000 Uani D U . . . .
C87 C 0.6559(4) 0.3258(4) 0.4507(3) 0.0800 1.0000 Uani D U . . . .
C88 C 0.6622(6) 0.2550(5) 0.4231(4) 0.1090 1.0000 Uani D U . . . .
C89 C 0.8823(4) 0.3075(5) 0.4871(3) 0.0879 1.0000 Uani D U . . . .
C90 C 0.8392(6) 0.3612(8) 0.4493(5) 0.1498 1.0000 Uani D U . . . .
H11 H 0.0678 0.1392 0.2936 0.0360 1.0000 Uiso R . . . . .
H21 H 0.0211 0.0554 0.3372 0.0429 1.0000 Uiso R . . . . .
H31 H -0.0919 0.0468 0.3097 0.0481 1.0000 Uiso R . . . . .
H41 H -0.1554 0.1221 0.2394 0.0372 1.0000 Uiso R . . . . .
H71 H -0.2115 0.1969 0.1658 0.0329 1.0000 Uiso R . . . . .
H91 H -0.1824 0.3534 0.0651 0.0340 1.0000 Uiso R . . . . .
H121 H -0.1028 0.4209 0.0461 0.0449 1.0000 Uiso R . . . . .
H131 H -0.0134 0.4856 0.0359 0.0560 1.0000 Uiso R . . . . .
H141 H 0.0910 0.4636 0.0947 0.0549 1.0000 Uiso R . . . . .
H151 H 0.1059 0.3752 0.1619 0.0459 1.0000 Uiso R . . . . .
H161 H -0.0543 0.3947 0.2379 0.0378 1.0000 Uiso R . . . . .
H171 H -0.0311 0.4853 0.3050 0.0431 1.0000 Uiso R . . . . .
H181 H 0.0743 0.4888 0.3665 0.0450 1.0000 Uiso R . . . . .
H191 H 0.1537 0.4039 0.3580 0.0401 1.0000 Uiso R . . . . .
H221 H 0.2282 0.3203 0.3392 0.0339 1.0000 Uiso R . . . . .
H241 H 0.2405 0.1542 0.2381 0.0320 1.0000 Uiso R . . . . .
H271 H 0.1770 0.0771 0.1685 0.0410 1.0000 Uiso R . . . . .
H281 H 0.1062 0.0079 0.0989 0.0469 1.0000 Uiso R . . . . .
H291 H -0.0042 0.0433 0.0660 0.0450 1.0000 Uiso R . . . . .
H301 H -0.0411 0.1432 0.1057 0.0360 1.0000 Uiso R . . . . .
H321 H -0.2930 0.3826 0.0366 0.0347 1.0000 Uiso R . . . . .
H341 H -0.4450 0.2527 0.0449 0.0401 1.0000 Uiso R . . . . .
H361 H 0.3395 0.3191 0.3767 0.0389 1.0000 Uiso R . . . . .
H381 H 0.4766 0.1722 0.3604 0.0479 1.0000 Uiso R . . . . .
H411 H 0.5770 0.1662 0.7959 0.0379 1.0000 Uiso R . . . . .
H421 H 0.5349 0.0832 0.8438 0.0448 1.0000 Uiso R . . . . .
H431 H 0.4224 0.0689 0.8184 0.0450 1.0000 Uiso R . . . . .
H441 H 0.3540 0.1339 0.7444 0.0420 1.0000 Uiso R . . . . .
H471 H 0.2941 0.2018 0.6683 0.0330 1.0000 Uiso R . . . . .
H491 H 0.3146 0.3556 0.5639 0.0340 1.0000 Uiso R . . . . .
H521 H 0.3898 0.4358 0.5462 0.0430 1.0000 Uiso R . . . . .
H531 H 0.4732 0.5067 0.5328 0.0490 1.0000 Uiso R . . . . .
H541 H 0.5802 0.4836 0.5864 0.0510 1.0000 Uiso R . . . . .
H551 H 0.6028 0.3918 0.6534 0.0409 1.0000 Uiso R . . . . .
H561 H 0.4444 0.4119 0.7316 0.0348 1.0000 Uiso R . . . . .
H571 H 0.4672 0.5109 0.7944 0.0459 1.0000 Uiso R . . . . .
H581 H 0.5746 0.5250 0.8529 0.0500 1.0000 Uiso R . . . . .
H591 H 0.6554 0.4420 0.8455 0.0441 1.0000 Uiso R . . . . .
H621 H 0.7291 0.3520 0.8343 0.0340 1.0000 Uiso R . . . . .
H641 H 0.7441 0.1696 0.7441 0.0319 1.0000 Uiso R . . . . .
H671 H 0.6827 0.0863 0.6780 0.0390 1.0000 Uiso R . . . . .
H681 H 0.6129 0.0092 0.6114 0.0489 1.0000 Uiso R . . . . .
H691 H 0.5035 0.0456 0.5738 0.0459 1.0000 Uiso R . . . . .
H701 H 0.4648 0.1525 0.6077 0.0349 1.0000 Uiso R . . . . .
H721 H 0.2037 0.3786 0.5343 0.0378 1.0000 Uiso R . . . . .
H741 H 0.0573 0.2430 0.5464 0.0370 1.0000 Uiso R . . . . .
H761 H 0.8398 0.3469 0.8769 0.0417 1.0000 Uiso R . . . . .
H821 H 0.3154 0.1393 0.4207 0.1201 1.0000 Uiso R . . . . .
H822 H 0.3662 0.0730 0.4512 0.1200 1.0000 Uiso R . . . . .
H823 H 0.3061 0.0931 0.4674 0.1201 1.0000 Uiso R . . . . .
H841 H 0.7274 0.5425 0.5658 0.1910 1.0000 Uiso R . . . . .
H842 H 0.7377 0.4758 0.6090 0.1911 1.0000 Uiso R . . . . .
H843 H 0.6934 0.4575 0.5508 0.1910 1.0000 Uiso R . . . . .
H861 H 0.1634 0.1876 0.4780 0.1630 1.0000 Uiso R . . . . .
H862 H 0.1844 0.1407 0.4374 0.1630 1.0000 Uiso R . . . . .
H863 H 0.1226 0.1966 0.4187 0.1631 1.0000 Uiso R . . . . .
H881 H 0.6976 0.2224 0.4455 0.1801 1.0000 Uiso R . . . . .
H882 H 0.6724 0.2700 0.3930 0.1801 1.0000 Uiso R . . . . .
H883 H 0.6222 0.2236 0.4119 0.1801 1.0000 Uiso R . . . . .
H901 H 0.8030 0.3309 0.4254 0.2221 1.0000 Uiso R . . . . .
H902 H 0.8243 0.4003 0.4685 0.2221 1.0000 Uiso R . . . . .
H903 H 0.8648 0.3863 0.4315 0.2222 1.0000 Uiso R . . . . .
H781 H 0.9797 0.1980 0.8650 0.0439 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'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 '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'
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 . 79.48(12) yes
N1 . Ru1 . N3 . 158.24(12) yes
N2 . Ru1 . N3 . 78.77(12) yes
N1 . Ru1 . N4 . 91.15(12) yes
N2 . Ru1 . N4 . 101.07(12) yes
N3 . Ru1 . N4 . 92.37(12) yes
N1 . Ru1 . N5 . 99.19(12) yes
N2 . Ru1 . N5 . 178.67(12) yes
N3 . Ru1 . N5 . 102.56(13) yes
N4 . Ru1 . N5 . 78.95(13) yes
N1 . Ru1 . N6 . 92.47(12) yes
N2 . Ru1 . N6 . 100.76(12) yes
N3 . Ru1 . N6 . 92.21(12) yes
N4 . Ru1 . N6 . 158.17(12) yes
N5 . Ru1 . N6 . 79.22(13) yes
N7 . Ru2 . N8 . 79.58(13) yes
N7 . Ru2 . N9 . 158.02(12) yes
N8 . Ru2 . N9 . 78.47(12) yes
N7 . Ru2 . N10 . 91.39(12) yes
N8 . Ru2 . N10 . 100.91(12) yes
N9 . Ru2 . N10 . 91.50(12) yes
N7 . Ru2 . N11 . 98.08(13) yes
N8 . Ru2 . N11 . 177.66(12) yes
N9 . Ru2 . N11 . 103.87(12) yes
N10 . Ru2 . N11 . 79.05(12) yes
N7 . Ru2 . N12 . 91.47(12) yes
N8 . Ru2 . N12 . 101.02(12) yes
N9 . Ru2 . N12 . 93.94(12) yes
N10 . Ru2 . N12 . 158.05(12) yes
N11 . Ru2 . N12 . 79.00(12) yes
Ru1 . N1 . C1 . 127.8(3) yes
Ru1 . N1 . C5 . 114.0(2) yes
C1 . N1 . C5 . 118.2(3) yes
Ru1 . N2 . C6 . 119.0(2) yes
Ru1 . N2 . C10 . 119.9(2) yes
C6 . N2 . C10 . 121.0(3) yes
Ru1 . N3 . C11 . 114.2(2) yes
Ru1 . N3 . C15 . 127.9(3) yes
C11 . N3 . C15 . 117.9(4) yes
Ru1 . N4 . C16 . 128.1(3) yes
Ru1 . N4 . C20 . 113.7(2) yes
C16 . N4 . C20 . 118.2(3) yes
Ru1 . N5 . C21 . 120.1(2) yes
Ru1 . N5 . C25 . 118.8(3) yes
C21 . N5 . C25 . 121.0(3) yes
Ru1 . N6 . C26 . 114.0(2) yes
Ru1 . N6 . C30 . 127.3(3) yes
C26 . N6 . C30 . 118.6(3) yes
Ru2 . N7 . C41 . 127.5(3) yes
Ru2 . N7 . C45 . 113.7(2) yes
C41 . N7 . C45 . 118.8(3) yes
Ru2 . N8 . C46 . 118.6(2) yes
Ru2 . N8 . C50 . 120.0(3) yes
C46 . N8 . C50 . 121.4(3) yes
Ru2 . N9 . C51 . 114.2(2) yes
Ru2 . N9 . C55 . 127.2(3) yes
C51 . N9 . C55 . 118.5(3) yes
Ru2 . N10 . C56 . 127.4(3) yes
Ru2 . N10 . C60 . 113.8(2) yes
C56 . N10 . C60 . 118.7(3) yes
Ru2 . N11 . C61 . 119.6(2) yes
Ru2 . N11 . C65 . 119.6(3) yes
C61 . N11 . C65 . 120.7(3) yes
Ru2 . N12 . C66 . 113.6(2) yes
Ru2 . N12 . C70 . 127.2(3) yes
C66 . N12 . C70 . 119.1(3) yes
N1 . C1 . C2 . 122.4(4) yes
N1 . C1 . H11 . 117.9 no
C2 . C1 . H11 . 119.7 no
C1 . C2 . C3 . 119.3(4) yes
C1 . C2 . H21 . 120.4 no
C3 . C2 . H21 . 120.3 no
C2 . C3 . C4 . 119.1(4) yes
C2 . C3 . H31 . 120.5 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C5 . 119.8(4) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 120.1 no
C4 . C5 . N1 . 121.1(3) yes
C4 . C5 . C6 . 124.1(3) yes
N1 . C5 . C6 . 114.8(3) yes
C5 . C6 . N2 . 112.6(3) yes
C5 . C6 . C7 . 127.0(3) yes
N2 . C6 . C7 . 120.4(3) yes
C6 . C7 . C8 . 119.7(3) yes
C6 . C7 . H71 . 120.1 no
C8 . C7 . H71 . 120.2 no
C7 . C8 . C9 . 118.5(3) yes
C7 . C8 . C31 . 121.8(3) yes
C9 . C8 . C31 . 119.7(3) yes
C8 . C9 . C10 . 119.5(3) yes
C8 . C9 . H91 . 120.6 no
C10 . C9 . H91 . 119.9 no
C9 . C10 . N2 . 121.0(3) yes
C9 . C10 . C11 . 127.2(4) yes
N2 . C10 . C11 . 111.9(3) yes
C10 . C11 . N3 . 115.1(3) yes
C10 . C11 . C12 . 122.7(4) yes
N3 . C11 . C12 . 122.2(4) yes
C11 . C12 . C13 . 117.8(4) yes
C11 . C12 . H121 . 121.1 no
C13 . C12 . H121 . 121.0 no
C12 . C13 . C14 . 120.3(4) yes
C12 . C13 . H131 . 120.1 no
C14 . C13 . H131 . 119.5 no
C13 . C14 . C15 . 118.7(4) yes
C13 . C14 . H141 . 121.1 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . N3 . 123.0(4) yes
C14 . C15 . H151 . 119.5 no
N3 . C15 . H151 . 117.5 no
N4 . C16 . C17 . 123.4(4) yes
N4 . C16 . H161 . 117.2 no
C17 . C16 . H161 . 119.4 no
C16 . C17 . C18 . 118.5(4) yes
C16 . C17 . H171 . 120.9 no
C18 . C17 . H171 . 120.7 no
C17 . C18 . C19 . 119.7(4) yes
C17 . C18 . H181 . 120.4 no
C19 . C18 . H181 . 119.9 no
C18 . C19 . C20 . 119.1(4) yes
C18 . C19 . H191 . 120.2 no
C20 . C19 . H191 . 120.7 no
C19 . C20 . N4 . 121.1(3) yes
C19 . C20 . C21 . 123.3(3) yes
N4 . C20 . C21 . 115.6(3) yes
C20 . C21 . N5 . 111.4(3) yes
C20 . C21 . C22 . 127.9(4) yes
N5 . C21 . C22 . 120.7(3) yes
C21 . C22 . C23 . 119.9(4) yes
C21 . C22 . H221 . 120.4 no
C23 . C22 . H221 . 119.6 no
C22 . C23 . C24 . 118.4(3) yes
C22 . C23 . C35 . 119.9(4) yes
C24 . C23 . C35 . 121.7(3) yes
C23 . C24 . C25 . 119.8(3) yes
C23 . C24 . H241 . 119.9 no
C25 . C24 . H241 . 120.2 no
C24 . C25 . N5 . 120.1(3) yes
C24 . C25 . C26 . 127.3(3) yes
N5 . C25 . C26 . 112.6(3) yes
C25 . C26 . N6 . 115.3(3) yes
C25 . C26 . C27 . 123.3(4) yes
N6 . C26 . C27 . 121.4(4) yes
C26 . C27 . C28 . 119.2(4) yes
C26 . C27 . H271 . 121.0 no
C28 . C27 . H271 . 119.8 no
C27 . C28 . C29 . 119.3(4) yes
C27 . C28 . H281 . 119.8 no
C29 . C28 . H281 . 120.9 no
C28 . C29 . C30 . 119.3(4) yes
C28 . C29 . H291 . 120.8 no
C30 . C29 . H291 . 119.9 no
C29 . C30 . N6 . 122.2(4) yes
C29 . C30 . H301 . 119.4 no
N6 . C30 . H301 . 118.4 no
C8 . C31 . C32 . 128.1(4) yes
C8 . C31 . S1 . 121.2(3) yes
C32 . C31 . S1 . 110.7(3) yes
C31 . C32 . C33 . 111.7(4) yes
C31 . C32 . H321 . 123.8 no
C33 . C32 . H321 . 124.5 no
C32 . C33 . C34 . 114.8(4) yes
C32 . C33 . Br1 . 122.1(3) yes
C34 . C33 . Br1 . 123.1(3) yes
C33 . C34 . S1 . 109.9(3) yes
C33 . C34 . H341 . 125.2 no
S1 . C34 . H341 . 124.9 no
C23 . C35 . C36 . 128.3(4) yes
C23 . C35 . S2 . 121.0(3) yes
C36 . C35 . S2 . 110.7(3) yes
C35 . C36 . C37 . 111.9(4) yes
C35 . C36 . H361 . 124.0 no
C37 . C36 . H361 . 124.0 no
C36 . C37 . C38 . 114.6(4) yes
C36 . C37 . Br2 . 122.4(3) yes
C38 . C37 . Br2 . 123.0(3) yes
C37 . C38 . S2 . 111.0(3) yes
C37 . C38 . H381 . 125.3 no
S2 . C38 . H381 . 123.7 no
N7 . C41 . C42 . 122.5(4) yes
N7 . C41 . H411 . 117.6 no
C42 . C41 . H411 . 119.9 no
C41 . C42 . C43 . 119.1(4) yes
C41 . C42 . H421 . 120.4 no
C43 . C42 . H421 . 120.6 no
C42 . C43 . C44 . 119.9(4) yes
C42 . C43 . H431 . 120.6 no
C44 . C43 . H431 . 119.5 no
C43 . C44 . C45 . 119.0(4) yes
C43 . C44 . H441 . 120.5 no
C45 . C44 . H441 . 120.5 no
C44 . C45 . N7 . 120.7(3) yes
C44 . C45 . C46 . 123.8(3) yes
N7 . C45 . C46 . 115.4(3) yes
C45 . C46 . N8 . 112.7(3) yes
C45 . C46 . C47 . 127.6(3) yes
N8 . C46 . C47 . 119.7(3) yes
C46 . C47 . C48 . 119.7(3) yes
C46 . C47 . H471 . 119.7 no
C48 . C47 . H471 . 120.6 no
C47 . C48 . C49 . 118.7(3) yes
C47 . C48 . C71 . 122.7(3) yes
C49 . C48 . C71 . 118.7(3) yes
C48 . C49 . C50 . 120.1(4) yes
C48 . C49 . H491 . 119.9 no
C50 . C49 . H491 . 120.0 no
C49 . C50 . N8 . 120.4(3) yes
C49 . C50 . C51 . 127.0(4) yes
N8 . C50 . C51 . 112.6(3) yes
C50 . C51 . N9 . 114.7(3) yes
C50 . C51 . C52 . 123.5(4) yes
N9 . C51 . C52 . 121.7(4) yes
C51 . C52 . C53 . 119.4(4) yes
C51 . C52 . H521 . 121.0 no
C53 . C52 . H521 . 119.6 no
C52 . C53 . C54 . 118.8(4) yes
C52 . C53 . H531 . 120.4 no
C54 . C53 . H531 . 120.7 no
C53 . C54 . C55 . 120.1(4) yes
C53 . C54 . H541 . 119.7 no
C55 . C54 . H541 . 120.1 no
C54 . C55 . N9 . 121.4(4) yes
C54 . C55 . H551 . 120.2 no
N9 . C55 . H551 . 118.4 no
N10 . C56 . C57 . 122.4(4) yes
N10 . C56 . H561 . 118.0 no
C57 . C56 . H561 . 119.6 no
C56 . C57 . C58 . 118.8(4) yes
C56 . C57 . H571 . 120.6 no
C58 . C57 . H571 . 120.5 no
C57 . C58 . C59 . 118.9(4) yes
C57 . C58 . H581 . 120.4 no
C59 . C58 . H581 . 120.7 no
C58 . C59 . C60 . 119.7(4) yes
C58 . C59 . H591 . 119.8 no
C60 . C59 . H591 . 120.6 no
C59 . C60 . N10 . 121.4(3) yes
C59 . C60 . C61 . 123.2(4) yes
N10 . C60 . C61 . 115.3(3) yes
C60 . C61 . N11 . 112.2(3) yes
C60 . C61 . C62 . 126.8(4) yes
N11 . C61 . C62 . 121.1(3) yes
C61 . C62 . C63 . 119.3(3) yes
C61 . C62 . H621 . 120.8 no
C63 . C62 . H621 . 119.9 no
C62 . C63 . C64 . 118.4(3) yes
C62 . C63 . C75 . 120.0(3) yes
C64 . C63 . C75 . 121.5(3) yes
C63 . C64 . C65 . 119.5(3) yes
C63 . C64 . H641 . 119.9 no
C65 . C64 . H641 . 120.6 no
C64 . C65 . N11 . 120.9(3) yes
C64 . C65 . C66 . 126.6(3) yes
N11 . C65 . C66 . 112.4(3) yes
C65 . C66 . N12 . 115.3(3) yes
C65 . C66 . C67 . 123.7(4) yes
N12 . C66 . C67 . 121.1(4) yes
C66 . C67 . C68 . 119.1(4) yes
C66 . C67 . H671 . 120.6 no
C68 . C67 . H671 . 120.3 no
C67 . C68 . C69 . 119.3(4) yes
C67 . C68 . H681 . 120.0 no
C69 . C68 . H681 . 120.6 no
C68 . C69 . C70 . 119.6(4) yes
C68 . C69 . H691 . 120.7 no
C70 . C69 . H691 . 119.8 no
C69 . C70 . N12 . 121.7(4) yes
C69 . C70 . H701 . 119.8 no
N12 . C70 . H701 . 118.5 no
C48 . C71 . C72 . 129.0(4) yes
C48 . C71 . S3 . 120.6(3) yes
C72 . C71 . S3 . 110.3(3) yes
C71 . C72 . C73 . 112.3(4) yes
C71 . C72 . H721 . 124.1 no
C73 . C72 . H721 . 123.6 no
C72 . C73 . C74 . 115.1(4) yes
C72 . C73 . Br3 . 122.2(3) yes
C74 . C73 . Br3 . 122.7(3) yes
C73 . C74 . S3 . 109.7(3) yes
C73 . C74 . H741 . 125.3 no
S3 . C74 . H741 . 125.1 no
C63 . C75 . C76 . 128.3(4) yes
C63 . C75 . S4 . 120.6(3) yes
C76 . C75 . S4 . 111.1(3) yes
C75 . C76 . C77 . 111.5(4) yes
C75 . C76 . H761 . 124.4 no
C77 . C76 . H761 . 124.1 no
C76 . C77 . C78 . 115.0(4) yes
C76 . C77 . Br4 . 122.6(3) yes
C78 . C77 . Br4 . 122.4(3) yes
C77 . C78 . S4 . 110.2(3) yes
C77 . C78 . H781 . 125.7 no
S4 . C78 . H781 . 124.1 no
C31 . S1 . C34 . 92.8(2) yes
C35 . S2 . C38 . 91.8(2) yes
C71 . S3 . C74 . 92.6(2) yes
C75 . S4 . C78 . 92.2(2) yes
F1 . P1 . F2 . 179.4(2) yes
F1 . P1 . F3 . 90.08(19) yes
F2 . P1 . F3 . 89.41(18) yes
F1 . P1 . F4 . 89.85(18) yes
F2 . P1 . F4 . 90.66(17) yes
F3 . P1 . F4 . 179.88(19) yes
F1 . P1 . F5 . 89.86(17) yes
F2 . P1 . F5 . 89.74(16) yes
F3 . P1 . F5 . 90.0(2) yes
F4 . P1 . F5 . 89.91(17) yes
F1 . P1 . F6 . 89.88(17) yes
F2 . P1 . F6 . 90.52(17) yes
F3 . P1 . F6 . 89.7(2) yes
F4 . P1 . F6 . 90.4(2) yes
F5 . P1 . F6 . 179.6(2) yes
F11 . P2 . F12 . 179.68(17) yes
F11 . P2 . F13 . 90.47(19) yes
F12 . P2 . F13 . 89.30(17) yes
F11 . P2 . F14 . 90.55(19) yes
F12 . P2 . F14 . 89.68(18) yes
F13 . P2 . F14 . 178.97(18) yes
F11 . P2 . F15 . 91.07(17) yes
F12 . P2 . F15 . 89.14(16) yes
F13 . P2 . F15 . 89.78(16) yes
F14 . P2 . F15 . 90.06(16) yes
F11 . P2 . F16 . 90.03(17) yes
F12 . P2 . F16 . 89.76(16) yes
F13 . P2 . F16 . 89.83(16) yes
F14 . P2 . F16 . 90.31(16) yes
F15 . P2 . F16 . 178.84(18) yes
F21 . P3 . F22 . 179.3(2) yes
F21 . P3 . F23 . 90.1(2) yes
F22 . P3 . F23 . 89.24(18) yes
F21 . P3 . F24 . 90.5(2) yes
F22 . P3 . F24 . 90.2(2) yes
F23 . P3 . F24 . 179.35(19) yes
F21 . P3 . F25 . 89.77(17) yes
F22 . P3 . F25 . 90.47(17) yes
F23 . P3 . F25 . 89.32(16) yes
F24 . P3 . F25 . 90.97(18) yes
F21 . P3 . F26 . 90.30(17) yes
F22 . P3 . F26 . 89.45(16) yes
F23 . P3 . F26 . 90.09(17) yes
F24 . P3 . F26 . 89.61(18) yes
F25 . P3 . F26 . 179.42(18) yes
F31 . P4 . F32 . 175.1(3) yes
F31 . P4 . F33 . 88.8(2) yes
F32 . P4 . F33 . 91.5(2) yes
F31 . P4 . F34 . 90.1(2) yes
F32 . P4 . F34 . 89.5(2) yes
F33 . P4 . F34 . 178.6(3) yes
F31 . P4 . F35 . 86.2(2) yes
F32 . P4 . F35 . 88.9(3) yes
F33 . P4 . F35 . 90.1(3) yes
F34 . P4 . F35 . 88.9(3) yes
F31 . P4 . F36 . 91.7(3) yes
F32 . P4 . F36 . 93.2(3) yes
F33 . P4 . F36 . 90.6(3) yes
F34 . P4 . F36 . 90.4(3) yes
F35 . P4 . F36 . 177.7(3) yes
N13 . C81 . C82 . 179.4(8) yes
C81 . C82 . H821 . 109.4 no
C81 . C82 . H822 . 107.4 no
H821 . C82 . H822 . 110.6 no
C81 . C82 . H823 . 108.6 no
H821 . C82 . H823 . 110.7 no
H822 . C82 . H823 . 110.1 no
N14 . C83 . C84 . 179.0(11) yes
C83 . C84 . H841 . 111.9 no
C83 . C84 . H842 . 105.3 no
H841 . C84 . H842 . 110.1 no
C83 . C84 . H843 . 109.9 no
H841 . C84 . H843 . 109.8 no
H842 . C84 . H843 . 109.7 no
N15 . C85 . C86 . 179.4(8) yes
C85 . C86 . H861 . 109.0 no
C85 . C86 . H862 . 110.0 no
H861 . C86 . H862 . 108.7 no
C85 . C86 . H863 . 110.9 no
H861 . C86 . H863 . 109.0 no
H862 . C86 . H863 . 109.2 no
N16 . C87 . C88 . 174.3(10) yes
C87 . C88 . H881 . 109.1 no
C87 . C88 . H882 . 110.1 no
H881 . C88 . H882 . 108.4 no
C87 . C88 . H883 . 111.2 no
H881 . C88 . H883 . 108.9 no
H882 . C88 . H883 . 109.1 no
N17 . C89 . C90 . 172.5(12) yes
C89 . C90 . H901 . 109.5 no
C89 . C90 . H902 . 106.2 no
H901 . C90 . H902 . 111.7 no
C89 . C90 . H903 . 106.9 no
H901 . C90 . H903 . 111.0 no
H902 . C90 . H903 . 111.3 no
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 . 2.062(3) yes
Ru1 . N2 . 1.977(3) yes
Ru1 . N3 . 2.065(3) yes
Ru1 . N4 . 2.062(3) yes
Ru1 . N5 . 1.976(3) yes
Ru1 . N6 . 2.070(3) yes
Ru2 . N7 . 2.058(3) yes
Ru2 . N8 . 1.982(3) yes
Ru2 . N9 . 2.081(3) yes
Ru2 . N10 . 2.070(3) yes
Ru2 . N11 . 1.976(3) yes
Ru2 . N12 . 2.078(3) yes
N1 . C1 . 1.340(5) yes
N1 . C5 . 1.375(5) yes
N2 . C6 . 1.353(4) yes
N2 . C10 . 1.349(5) yes
N3 . C11 . 1.369(5) yes
N3 . C15 . 1.342(5) yes
N4 . C16 . 1.345(5) yes
N4 . C20 . 1.371(5) yes
N5 . C21 . 1.348(5) yes
N5 . C25 . 1.365(5) yes
N6 . C26 . 1.367(5) yes
N6 . C30 . 1.347(5) yes
N7 . C41 . 1.341(5) yes
N7 . C45 . 1.380(5) yes
N8 . C46 . 1.361(5) yes
N8 . C50 . 1.346(5) yes
N9 . C51 . 1.374(5) yes
N9 . C55 . 1.347(5) yes
N10 . C56 . 1.343(5) yes
N10 . C60 . 1.365(5) yes
N11 . C61 . 1.348(5) yes
N11 . C65 . 1.355(5) yes
N12 . C66 . 1.375(5) yes
N12 . C70 . 1.334(5) yes
C1 . C2 . 1.381(6) yes
C1 . H11 . 0.930 no
C2 . C3 . 1.374(6) yes
C2 . H21 . 0.935 no
C3 . C4 . 1.378(6) yes
C3 . H31 . 0.930 no
C4 . C5 . 1.376(5) yes
C4 . H41 . 0.929 no
C5 . C6 . 1.486(5) yes
C6 . C7 . 1.387(5) yes
C7 . C8 . 1.399(5) yes
C7 . H71 . 0.932 no
C8 . C9 . 1.404(5) yes
C8 . C31 . 1.466(5) yes
C9 . C10 . 1.377(5) yes
C9 . H91 . 0.927 no
C10 . C11 . 1.482(5) yes
C11 . C12 . 1.387(6) yes
C12 . C13 . 1.393(6) yes
C12 . H121 . 0.935 no
C13 . C14 . 1.370(7) yes
C13 . H131 . 0.931 no
C14 . C15 . 1.376(6) yes
C14 . H141 . 0.931 no
C15 . H151 . 0.932 no
C16 . C17 . 1.374(6) yes
C16 . H161 . 0.926 no
C17 . C18 . 1.378(6) yes
C17 . H171 . 0.933 no
C18 . C19 . 1.391(6) yes
C18 . H181 . 0.930 no
C19 . C20 . 1.387(5) yes
C19 . H191 . 0.926 no
C20 . C21 . 1.483(5) yes
C21 . C22 . 1.371(5) yes
C22 . C23 . 1.403(5) yes
C22 . H221 . 0.922 no
C23 . C24 . 1.397(6) yes
C23 . C35 . 1.468(5) yes
C24 . C25 . 1.380(5) yes
C24 . H241 . 0.927 no
C25 . C26 . 1.471(5) yes
C26 . C27 . 1.388(5) yes
C27 . C28 . 1.385(6) yes
C27 . H271 . 0.923 no
C28 . C29 . 1.382(6) yes
C28 . H281 . 0.923 no
C29 . C30 . 1.379(6) yes
C29 . H291 . 0.929 no
C30 . H301 . 0.933 no
C31 . C32 . 1.371(5) yes
C31 . S1 . 1.731(4) yes
C32 . C33 . 1.416(6) yes
C32 . H321 . 0.926 no
C33 . C34 . 1.361(6) yes
C33 . Br1 . 1.885(4) yes
C34 . S1 . 1.713(4) yes
C34 . H341 . 0.926 no
C35 . C36 . 1.362(6) yes
C35 . S2 . 1.733(4) yes
C36 . C37 . 1.407(6) yes
C36 . H361 . 0.924 no
C37 . C38 . 1.335(7) yes
C37 . Br2 . 1.886(4) yes
C38 . S2 . 1.712(4) yes
C38 . H381 . 0.937 no
C41 . C42 . 1.385(6) yes
C41 . H411 . 0.938 no
C42 . C43 . 1.368(6) yes
C42 . H421 . 0.937 no
C43 . C44 . 1.396(6) yes
C43 . H431 . 0.930 no
C44 . C45 . 1.388(5) yes
C44 . H441 . 0.928 no
C45 . C46 . 1.469(5) yes
C46 . C47 . 1.394(5) yes
C47 . C48 . 1.386(5) yes
C47 . H471 . 0.926 no
C48 . C49 . 1.401(5) yes
C48 . C71 . 1.471(5) yes
C49 . C50 . 1.371(5) yes
C49 . H491 . 0.923 no
C50 . C51 . 1.479(5) yes
C51 . C52 . 1.375(6) yes
C52 . C53 . 1.385(6) yes
C52 . H521 . 0.931 no
C53 . C54 . 1.376(7) yes
C53 . H531 . 0.928 no
C54 . C55 . 1.384(6) yes
C54 . H541 . 0.928 no
C55 . H551 . 0.928 no
C56 . C57 . 1.382(6) yes
C56 . H561 . 0.931 no
C57 . C58 . 1.396(6) yes
C57 . H571 . 0.933 no
C58 . C59 . 1.382(6) yes
C58 . H581 . 0.925 no
C59 . C60 . 1.381(6) yes
C59 . H591 . 0.927 no
C60 . C61 . 1.483(5) yes
C61 . C62 . 1.380(5) yes
C62 . C63 . 1.407(5) yes
C62 . H621 . 0.921 no
C63 . C64 . 1.402(5) yes
C63 . C75 . 1.469(5) yes
C64 . C65 . 1.377(5) yes
C64 . H641 . 0.924 no
C65 . C66 . 1.476(5) yes
C66 . C67 . 1.386(5) yes
C67 . C68 . 1.385(6) yes
C67 . H671 . 0.924 no
C68 . C69 . 1.376(7) yes
C68 . H681 . 0.924 no
C69 . C70 . 1.389(6) yes
C69 . H691 . 0.932 no
C70 . H701 . 0.930 no
C71 . C72 . 1.366(5) yes
C71 . S3 . 1.737(4) yes
C72 . C73 . 1.399(5) yes
C72 . H721 . 0.925 no
C73 . C74 . 1.361(6) yes
C73 . Br3 . 1.886(4) yes
C74 . S3 . 1.716(4) yes
C74 . H741 . 0.929 no
C75 . C76 . 1.363(6) yes
C75 . S4 . 1.733(4) yes
C76 . C77 . 1.412(6) yes
C76 . H761 . 0.923 no
C77 . C78 . 1.353(6) yes
C77 . Br4 . 1.885(4) yes
C78 . S4 . 1.713(4) yes
C78 . H781 . 0.936 no
P1 . F1 . 1.594(3) yes
P1 . F2 . 1.591(3) yes
P1 . F3 . 1.601(4) yes
P1 . F4 . 1.590(3) yes
P1 . F5 . 1.614(3) yes
P1 . F6 . 1.594(3) yes
P2 . F11 . 1.587(3) yes
P2 . F12 . 1.600(3) yes
P2 . F13 . 1.598(3) yes
P2 . F14 . 1.589(3) yes
P2 . F15 . 1.603(3) yes
P2 . F16 . 1.600(3) yes
P3 . F21 . 1.586(3) yes
P3 . F22 . 1.595(3) yes
P3 . F23 . 1.601(3) yes
P3 . F24 . 1.588(3) yes
P3 . F25 . 1.601(3) yes
P3 . F26 . 1.602(3) yes
P4 . F31 . 1.585(3) yes
P4 . F32 . 1.575(4) yes
P4 . F33 . 1.571(4) yes
P4 . F34 . 1.573(4) yes
P4 . F35 . 1.612(5) yes
P4 . F36 . 1.542(4) yes
N13 . C81 . 1.156(7) yes
N14 . C83 . 1.188(8) yes
N15 . C85 . 1.146(7) yes
N16 . C87 . 1.155(7) yes
N17 . C89 . 1.161(7) yes
C81 . C82 . 1.454(7) yes
C82 . H821 . 0.962 no
C82 . H822 . 0.960 no
C82 . H823 . 0.963 no
C83 . C84 . 1.446(8) yes
C84 . H841 . 0.968 no
C84 . H842 . 0.971 no
C84 . H843 . 0.968 no
C85 . C86 . 1.443(8) yes
C86 . H861 . 0.969 no
C86 . H862 . 0.964 no
C86 . H863 . 0.961 no
C87 . C88 . 1.439(8) yes
C88 . H881 . 0.967 no
C88 . H882 . 0.971 no
C88 . H883 . 0.971 no
C89 . C90 . 1.440(8) yes
C90 . H901 . 0.970 no
C90 . H902 . 0.969 no
C90 . H903 . 0.966 no
