#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004750.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_7004750
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_absolute_configuration ad
_chemical_formula_moiety         'C38 H24 Br2 N6 Ru S2, 2(F6 P), 2(C H3 N O2)'
_chemical_formula_sum            'C40 H30 Br2 F12 N8 O4 P2 Ru S2'
_chemical_formula_weight         1301.66
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-06-11
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 118.1874(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.2425(5)
_cell_length_b                   9.13940(10)
_cell_length_c                   27.5009(3)
_cell_measurement_reflns_used    23896
_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     9358.17(19)
_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  0.108
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            74588
_diffrn_reflns_theta_full        28.004
_diffrn_reflns_theta_max         28.004
_diffrn_reflns_theta_min         3.004
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.300
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       plate
_exptl_crystal_F_000             5136
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.08
_refine_diff_density_min         -2.11
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.195(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0693
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1316
_refine_ls_number_reflns         19131
_refine_ls_number_restraints     2002
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.004978
_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:
14.1 -13.9 14.6 -3.78 2.11
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0570
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0480
_reflns_limit_h_max              55
_reflns_limit_h_min              -55
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              -36
_reflns_number_gt                19131
_reflns_number_total             21976
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.4387(4)
_oxford_structure_analysis_title '6111128 em96_173k'
_cod_data_source_file            b811747k.txt
_cod_data_source_block           em96_173k
_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      'C 1 c 1 '
_cod_original_formula_sum        'C40 H30 Br2 F12 N8 O4 P2 Ru1 S2'
_cod_database_code               7004750
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
x,-y,z+1/2
x+1/2,-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 0.388300(16) 0.53641(3) 0.15613(2) 0.0168 1.0000 Uani . . . . . .
Ru2 Ru 0.133009(16) 0.40105(3) 0.15137(2) 0.0164 1.0000 Uani . . . . . .
N1 N 0.39564(10) 0.7391(4) 0.12835(15) 0.0206 1.0000 Uani . . . . . .
N2 N 0.44100(9) 0.5499(4) 0.19420(15) 0.0187 1.0000 Uani . . . . . .
N3 N 0.40222(9) 0.3384(4) 0.19750(14) 0.0188 1.0000 Uani . . . . . .
N4 N 0.37801(10) 0.4347(4) 0.08291(15) 0.0210 1.0000 Uani . . . . . .
N5 N 0.33565(9) 0.5288(4) 0.11880(15) 0.0176 1.0000 Uani . . . . . .
N6 N 0.37726(10) 0.6360(4) 0.21420(15) 0.0216 1.0000 Uani . . . . . .
N7 N 0.23152(12) 0.9024(5) 0.18811(19) 0.0357 1.0000 Uani . . . . . .
N8 N 0.51292(14) 0.8364(6) 0.3395(3) 0.0547 1.0000 Uani . . . . . .
N9 N 0.45705(13) 0.6963(5) 0.44672(18) 0.0396 1.0000 Uani . . . . . .
N10 N 0.7350(2) 0.8141(8) 0.3956(3) 0.0559 0.7000 Uani D U . . . .
N11 N 0.7752(6) 0.813(2) 0.4367(8) 0.0657 0.3000 Uani D U . . . .
N51 N 0.13878(9) 0.5022(4) 0.22200(14) 0.0194 1.0000 Uani . . . . . .
N52 N 0.18548(9) 0.4261(4) 0.19218(14) 0.0181 1.0000 Uani . . . . . .
N53 N 0.14814(9) 0.3037(4) 0.09749(14) 0.0200 1.0000 Uani . . . . . .
N54 N 0.11621(9) 0.5940(4) 0.10649(14) 0.0195 1.0000 Uani . . . . . .
N55 N 0.08083(9) 0.3709(4) 0.11118(14) 0.0182 1.0000 Uani . . . . . .
N56 N 0.12879(9) 0.2000(4) 0.18278(15) 0.0199 1.0000 Uani . . . . . .
C1 C 0.37031(11) 0.8292(5) 0.09308(18) 0.0245 1.0000 Uani . . . . . .
C2 C 0.37889(14) 0.9604(5) 0.0767(2) 0.0332 1.0000 Uani . . . . . .
C3 C 0.41424(15) 0.9991(6) 0.0975(3) 0.0388 1.0000 Uani . . . . . .
C4 C 0.44068(13) 0.9074(5) 0.1344(2) 0.0295 1.0000 Uani . . . . . .
C5 C 0.43074(11) 0.7764(4) 0.14931(17) 0.0204 1.0000 Uani . . . . . .
C6 C 0.45729(11) 0.6708(4) 0.18757(18) 0.0217 1.0000 Uani . . . . . .
C7 C 0.49392(11) 0.6843(5) 0.21497(19) 0.0235 1.0000 Uani . . . . . .
C8 C 0.51497(11) 0.5755(5) 0.25175(18) 0.0225 1.0000 Uani . . . . . .
C9 C 0.49787(11) 0.4525(5) 0.25804(18) 0.0228 1.0000 Uani . . . . . .
C10 C 0.46110(11) 0.4407(4) 0.22878(17) 0.0207 1.0000 Uani . . . . . .
C11 C 0.43837(11) 0.3166(4) 0.22821(16) 0.0200 1.0000 Uani . . . . . .
C12 C 0.45232(13) 0.1862(5) 0.25571(19) 0.0280 1.0000 Uani . . . . . .
C13 C 0.42890(14) 0.0737(5) 0.2515(2) 0.0328 1.0000 Uani . . . . . .
C14 C 0.39238(14) 0.0956(5) 0.2201(2) 0.0340 1.0000 Uani . . . . . .
C15 C 0.38007(12) 0.2290(5) 0.19387(18) 0.0248 1.0000 Uani . . . . . .
C16 C 0.40212(11) 0.3855(4) 0.06784(18) 0.0227 1.0000 Uani . . . . . .
C17 C 0.39161(13) 0.3168(5) 0.0175(2) 0.0275 1.0000 Uani . . . . . .
C18 C 0.35605(14) 0.2963(5) -0.0179(2) 0.0301 1.0000 Uani . . . . . .
C19 C 0.33076(12) 0.3463(5) -0.00306(18) 0.0267 1.0000 Uani . . . . . .
C20 C 0.34229(11) 0.4152(4) 0.04762(17) 0.0206 1.0000 Uani . . . . . .
C21 C 0.31749(11) 0.4722(4) 0.06717(17) 0.0210 1.0000 Uani . . . . . .
C22 C 0.28065(12) 0.4730(5) 0.03884(18) 0.0233 1.0000 Uani . . . . . .
C23 C 0.26101(12) 0.5367(5) 0.06270(19) 0.0243 1.0000 Uani . . . . . .
C24 C 0.28019(11) 0.5949(5) 0.11654(18) 0.0226 1.0000 Uani . . . . . .
C25 C 0.31721(11) 0.5894(5) 0.14306(17) 0.0218 1.0000 Uani . . . . . .
C26 C 0.34182(11) 0.6484(5) 0.19857(17) 0.0214 1.0000 Uani . . . . . .
C27 C 0.32983(13) 0.7142(5) 0.2324(2) 0.0292 1.0000 Uani . . . . . .
C28 C 0.35497(14) 0.7708(6) 0.2832(2) 0.0331 1.0000 Uani . . . . . .
C29 C 0.39069(14) 0.7599(6) 0.29747(19) 0.0325 1.0000 Uani . . . . . .
C30 C 0.40127(12) 0.6901(5) 0.26387(19) 0.0283 1.0000 Uani . . . . . .
C31 C 0.55404(12) 0.5944(6) 0.2837(2) 0.0287 1.0000 Uani . . . . . .
S1 S 0.58080(4) 0.46607(16) 0.32975(6) 0.0332 0.8500 Uani . . . . . .
C32 C 0.57607(9) 0.7160(4) 0.28310(16) 0.0371 0.8500 Uani . . . . . .
C33 C 0.61189(14) 0.6972(7) 0.3222(3) 0.0461 1.0000 Uani . . . . . .
C34 C 0.61809(13) 0.5689(7) 0.3491(2) 0.0399 1.0000 Uani . . . . . .
C35 C 0.22194(12) 0.5440(5) 0.03322(19) 0.0253 1.0000 Uani . . . . . .
C36 C 0.19941(13) 0.6221(7) 0.0468(2) 0.0436 1.0000 Uani . . . . . .
C37 C 0.16254(15) 0.6012(8) 0.0092(3) 0.0496 1.0000 Uani . . . . . .
C38 C 0.15761(12) 0.5116(7) -0.0325(2) 0.0358 1.0000 Uani . . . . . .
C39 C 0.26374(16) 0.9920(6) 0.2215(2) 0.0417 1.0000 Uani . . . . . .
C40 C 0.53998(19) 0.7866(9) 0.3931(3) 0.0608 1.0000 Uani . . . . . .
C41 C 0.4749(3) 0.5666(10) 0.4772(5) 0.0894 1.0000 Uani . . . . . .
C42 C 0.7487(2) 0.7141(7) 0.4421(3) 0.0569 1.0000 Uani . U . . . .
C51 C 0.11205(11) 0.5373(5) 0.23417(18) 0.0231 1.0000 Uani . . . . . .
C52 C 0.11916(12) 0.6027(5) 0.28312(19) 0.0265 1.0000 Uani . . . . . .
C53 C 0.15411(12) 0.6367(5) 0.32100(19) 0.0260 1.0000 Uani . . . . . .
C54 C 0.18155(12) 0.6012(5) 0.30924(18) 0.0261 1.0000 Uani . . . . . .
C55 C 0.17353(11) 0.5329(4) 0.25949(18) 0.0208 1.0000 Uani . . . . . .
C56 C 0.20064(11) 0.4859(4) 0.24339(17) 0.0204 1.0000 Uani . . . . . .
C57 C 0.23738(11) 0.4911(5) 0.27517(17) 0.0225 1.0000 Uani . . . . . .
C58 C 0.25942(10) 0.4359(5) 0.25361(18) 0.0214 1.0000 Uani . . . . . .
C59 C 0.24309(11) 0.3778(5) 0.20045(18) 0.0215 1.0000 Uani . . . . . .
C60 C 0.20590(11) 0.3713(4) 0.17065(17) 0.0213 1.0000 Uani . . . . . .
C61 C 0.18423(11) 0.3022(4) 0.11630(17) 0.0209 1.0000 Uani . . . . . .
C62 C 0.19917(13) 0.2352(5) 0.08647(19) 0.0291 1.0000 Uani . . . . . .
C63 C 0.17682(14) 0.1647(6) 0.0374(2) 0.0360 1.0000 Uani . . . . . .
C64 C 0.14023(13) 0.1695(6) 0.01817(19) 0.0317 1.0000 Uani . . . . . .
C65 C 0.12693(11) 0.2390(5) 0.04906(18) 0.0259 1.0000 Uani . . . . . .
C66 C 0.13672(12) 0.7109(5) 0.11080(19) 0.0262 1.0000 Uani . . . . . .
C67 C 0.12230(14) 0.8354(5) 0.0793(2) 0.0340 1.0000 Uani . . . . . .
C68 C 0.08646(14) 0.8394(6) 0.0427(2) 0.0364 1.0000 Uani . . . . . .
C69 C 0.06471(12) 0.7204(5) 0.0382(2) 0.0300 1.0000 Uani . . . . . .
C70 C 0.08060(11) 0.5989(5) 0.07191(17) 0.0214 1.0000 Uani . . . . . .
C71 C 0.05922(11) 0.4730(4) 0.07393(16) 0.0185 1.0000 Uani . . . . . .
C72 C 0.02275(11) 0.4538(5) 0.04595(17) 0.0227 1.0000 Uani . . . . . .
C73 C 0.00694(11) 0.3301(5) 0.05648(18) 0.0227 1.0000 Uani . . . . . .
C74 C 0.02960(11) 0.2266(5) 0.09477(18) 0.0235 1.0000 Uani . . . . . .
C75 C 0.06643(11) 0.2495(4) 0.12145(16) 0.0196 1.0000 Uani . . . . . .
C76 C 0.09428(11) 0.1523(5) 0.16242(17) 0.0226 1.0000 Uani . . . . . .
C77 C 0.08652(13) 0.0230(5) 0.1806(2) 0.0313 1.0000 Uani . . . . . .
C78 C 0.11436(15) -0.0590(5) 0.2195(3) 0.0412 1.0000 Uani . . . . . .
C79 C 0.14908(14) -0.0134(5) 0.2400(2) 0.0361 1.0000 Uani . . . . . .
C80 C 0.15529(12) 0.1194(5) 0.22010(19) 0.0269 1.0000 Uani . . . . . .
C81 C 0.29871(11) 0.4367(5) 0.28867(18) 0.0231 1.0000 Uani . . . . . .
C82 C 0.31823(12) 0.5045(6) 0.3383(2) 0.0290 1.0000 Uani . . . . . .
C83 C 0.35561(12) 0.4796(6) 0.3618(2) 0.0337 1.0000 Uani . . . . . .
C84 C 0.36390(11) 0.3945(5) 0.3295(2) 0.0282 1.0000 Uani . . . . . .
C85 C -0.03194(11) 0.3088(5) 0.02917(18) 0.0244 1.0000 Uani . U . . . .
C86 C -0.05165(13) 0.2017(5) 0.0381(2) 0.0317 1.0000 Uani . U . . . .
C87 C -0.08912(13) 0.2171(6) 0.0036(2) 0.0370 1.0000 Uani . U . . . .
C88 C -0.09722(11) 0.3326(6) -0.0301(2) 0.0346 1.0000 Uani . U . . . .
S2 S 0.19751(3) 0.44816(16) -0.02696(5) 0.0339 1.0000 Uani . . . . . .
S51 S 0.32661(3) 0.33990(13) 0.27013(5) 0.0277 1.0000 Uani . . . . . .
S52 S -0.05989(3) 0.42806(14) -0.02172(6) 0.0351 1.0000 Uani . U . . . .
C101 C 0.58080(4) 0.46607(16) 0.32975(6) 0.0332 0.1500 Uani . . . . . .
S101 S 0.57607(9) 0.7160(4) 0.28310(16) 0.0371 0.1500 Uani . . . . . .
Br1 Br 0.66309(2) 0.50179(9) 0.40251(4) 0.0481 0.8500 Uani . . . . . .
Br2 Br 0.113693(19) 0.44859(8) -0.08884(3) 0.0490 1.0000 Uani . . . . . .
Br10 Br 0.66116(9) 0.7428(4) 0.3505(2) 0.0509 0.1500 Uani . . . . . .
Br51 Br 0.409930(19) 0.33619(7) 0.34378(3) 0.0414 1.0000 Uani . . . . . .
Br52 Br -0.142665(19) 0.40120(7) -0.08030(3) 0.0511 1.0000 Uani . U . . . .
O1 O 0.23646(12) 0.7726(4) 0.18211(19) 0.0456 1.0000 Uani . . . . . .
O2 O 0.20244(12) 0.9608(5) 0.1679(2) 0.0539 1.0000 Uani . . . . . .
O3 O 0.48273(14) 0.7918(7) 0.3213(3) 0.0828 1.0000 Uani . . . . . .
O4 O 0.5225(2) 0.9220(6) 0.3144(3) 0.0760 1.0000 Uani . . . . . .
O5 O 0.42487(13) 0.7147(6) 0.4308(2) 0.0578 1.0000 Uani . . . . . .
O6 O 0.47531(13) 0.7899(6) 0.4393(2) 0.0612 1.0000 Uani . . . . . .
O7 O 0.7067(2) 0.7888(9) 0.3560(3) 0.0790 0.7000 Uani D U . . . .
O8 O 0.7529(3) 0.9214(11) 0.4017(4) 0.0794 0.7000 Uani D U . . . .
O9 O 0.8066(6) 0.795(2) 0.4703(9) 0.0878 0.3000 Uani D U . . . .
O10 O 0.7700(9) 0.917(2) 0.4067(11) 0.0893 0.3000 Uani D U . . . .
P1 P 0.26203(4) 0.89329(14) 0.35718(6) 0.0325 1.0000 Uani D U . . . .
P2 P 0.28346(3) 0.04374(14) 0.08866(6) 0.0296 1.0000 Uani D U . . . .
P3 P 0.50899(3) 0.23058(13) 0.14333(5) 0.0279 1.0000 Uani D U . . . .
P4 P 0.52458(4) 0.2685(2) 0.41718(6) 0.0455 1.0000 Uani D U . . . .
F1 F 0.25839(11) 1.0578(3) 0.33679(17) 0.0597 1.0000 Uani D U . . . .
F2 F 0.26616(9) 0.7261(3) 0.37748(12) 0.0437 1.0000 Uani D U . . . .
F3 F 0.23660(8) 0.8401(3) 0.29507(11) 0.0402 1.0000 Uani D U . . . .
F4 F 0.28768(9) 0.9429(4) 0.41921(13) 0.0482 1.0000 Uani D U . . . .
F5 F 0.22781(8) 0.9105(4) 0.36629(14) 0.0484 1.0000 Uani D U . . . .
F6 F 0.29642(8) 0.8714(4) 0.34774(14) 0.0492 1.0000 Uani D U . . . .
F11 F 0.25282(9) 0.1219(4) 0.03580(14) 0.0524 1.0000 Uani D U . . . .
F12 F 0.31388(9) -0.0336(4) 0.14250(13) 0.0489 1.0000 Uani D U . . . .
F13 F 0.28403(9) 0.1800(3) 0.12611(14) 0.0445 1.0000 Uani D U . . . .
F14 F 0.28322(10) -0.0925(4) 0.05244(14) 0.0523 1.0000 Uani D U . . . .
F15 F 0.25307(8) -0.0330(4) 0.09938(14) 0.0457 1.0000 Uani D U . . . .
F16 F 0.31366(8) 0.1219(4) 0.07880(15) 0.0459 1.0000 Uani D U . . . .
F21 F 0.51944(8) 0.0617(3) 0.15693(15) 0.0440 1.0000 Uani D U . . . .
F22 F 0.49828(9) 0.4005(3) 0.12947(14) 0.0428 1.0000 Uani D U . . . .
F23 F 0.47929(9) 0.1880(4) 0.08229(12) 0.0486 1.0000 Uani D U . . . .
F24 F 0.53864(8) 0.2753(3) 0.20394(12) 0.0421 1.0000 Uani D U . . . .
F25 F 0.47977(8) 0.2149(3) 0.16408(13) 0.0385 1.0000 Uani D U . . . .
F26 F 0.53798(9) 0.2473(4) 0.12212(15) 0.0485 1.0000 Uani D U . . . .
F31 F 0.49858(11) 0.3929(5) 0.37845(18) 0.0803 1.0000 Uani D U . . . .
F32 F 0.55065(9) 0.1427(4) 0.45535(13) 0.0525 1.0000 Uani D U . . . .
F33 F 0.51594(17) 0.3114(7) 0.4648(2) 0.1195 1.0000 Uani D U . . . .
F34 F 0.53463(12) 0.2270(5) 0.36977(14) 0.0653 1.0000 Uani D U . . . .
F35 F 0.55717(12) 0.3823(5) 0.43976(19) 0.0897 1.0000 Uani D U . . . .
F36 F 0.49274(12) 0.1538(6) 0.3924(2) 0.1244 1.0000 Uani D U . . . .
H11 H 0.3462 0.8027 0.0793 0.0274 1.0000 Uiso R . . . . .
H21 H 0.3608 1.0206 0.0522 0.0391 1.0000 Uiso R . . . . .
H31 H 0.4201 1.0861 0.0873 0.0441 1.0000 Uiso R . . . . .
H41 H 0.4644 0.9326 0.1480 0.0330 1.0000 Uiso R . . . . .
H71 H 0.5049 0.7653 0.2088 0.0283 1.0000 Uiso R . . . . .
H91 H 0.5118 0.3792 0.2823 0.0261 1.0000 Uiso R . . . . .
H121 H 0.4770 0.1746 0.2767 0.0310 1.0000 Uiso R . . . . .
H131 H 0.4378 -0.0146 0.2694 0.0372 1.0000 Uiso R . . . . .
H141 H 0.3762 0.0222 0.2172 0.0374 1.0000 Uiso R . . . . .
H151 H 0.3551 0.2445 0.1720 0.0300 1.0000 Uiso R . . . . .
H161 H 0.4262 0.3976 0.0922 0.0244 1.0000 Uiso R . . . . .
H171 H 0.4088 0.2857 0.0077 0.0363 1.0000 Uiso R . . . . .
H181 H 0.3484 0.2481 -0.0509 0.0367 1.0000 Uiso R . . . . .
H191 H 0.3063 0.3356 -0.0267 0.0304 1.0000 Uiso R . . . . .
H221 H 0.2689 0.4316 0.0042 0.0245 1.0000 Uiso R . . . . .
H241 H 0.2679 0.6355 0.1336 0.0284 1.0000 Uiso R . . . . .
H271 H 0.3053 0.7209 0.2210 0.0355 1.0000 Uiso R . . . . .
H281 H 0.3483 0.8140 0.3073 0.0390 1.0000 Uiso R . . . . .
H291 H 0.4076 0.7994 0.3298 0.0344 1.0000 Uiso R . . . . .
H301 H 0.4254 0.6803 0.2752 0.0290 1.0000 Uiso R . . . . .
H321 H 0.5670 0.7990 0.2589 0.0411 1.0000 Uiso . . . . . .
H331 H 0.6303 0.7679 0.3291 0.0529 1.0000 Uiso R . . . . .
H361 H 0.2073 0.6818 0.0777 0.0502 1.0000 Uiso R . . . . .
H371 H 0.1438 0.6440 0.0128 0.0567 1.0000 Uiso R . . . . .
H391 H 0.2579 1.0712 0.2388 0.0512 1.0000 Uiso R . . . . .
H392 H 0.2732 1.0305 0.1988 0.0512 1.0000 Uiso R . . . . .
H393 H 0.2820 0.9352 0.2498 0.0512 1.0000 Uiso R . . . . .
H401 H 0.5635 0.7913 0.3948 0.0711 1.0000 Uiso R . . . . .
H402 H 0.5398 0.8500 0.4203 0.0711 1.0000 Uiso R . . . . .
H403 H 0.5354 0.6882 0.4000 0.0711 1.0000 Uiso R . . . . .
H411 H 0.4903 0.5280 0.4633 0.1030 1.0000 Uiso R . . . . .
H412 H 0.4893 0.5914 0.5158 0.1030 1.0000 Uiso R . . . . .
H413 H 0.4574 0.4947 0.4735 0.1030 1.0000 Uiso R . . . . .
H421 H 0.7713 0.7495 0.4704 0.0741 0.7000 Uiso R . . . . .
H422 H 0.7520 0.6191 0.4302 0.0741 0.7000 Uiso R . . . . .
H423 H 0.7319 0.7075 0.4563 0.0741 0.7000 Uiso R . . . . .
H424 H 0.7250 0.7409 0.4146 0.0741 0.3000 Uiso R . . . . .
H425 H 0.7536 0.6151 0.4360 0.0741 0.3000 Uiso R . . . . .
H426 H 0.7504 0.7223 0.4780 0.0741 0.3000 Uiso R . . . . .
H511 H 0.0883 0.5169 0.2084 0.0261 1.0000 Uiso R . . . . .
H521 H 0.1008 0.6240 0.2910 0.0322 1.0000 Uiso R . . . . .
H531 H 0.1588 0.6832 0.3534 0.0338 1.0000 Uiso R . . . . .
H541 H 0.2053 0.6222 0.3342 0.0296 1.0000 Uiso R . . . . .
H571 H 0.2478 0.5302 0.3106 0.0236 1.0000 Uiso R . . . . .
H591 H 0.2575 0.3445 0.1853 0.0253 1.0000 Uiso R . . . . .
H621 H 0.2237 0.2361 0.0997 0.0333 1.0000 Uiso R . . . . .
H631 H 0.1860 0.1174 0.0174 0.0421 1.0000 Uiso R . . . . .
H641 H 0.1247 0.1269 -0.0153 0.0352 1.0000 Uiso R . . . . .
H651 H 0.1025 0.2416 0.0369 0.0282 1.0000 Uiso R . . . . .
H661 H 0.1615 0.7058 0.1363 0.0300 1.0000 Uiso R . . . . .
H671 H 0.1371 0.9156 0.0825 0.0413 1.0000 Uiso R . . . . .
H681 H 0.0766 0.9221 0.0211 0.0449 1.0000 Uiso R . . . . .
H691 H 0.0402 0.7204 0.0131 0.0335 1.0000 Uiso R . . . . .
H721 H 0.0083 0.5215 0.0195 0.0247 1.0000 Uiso R . . . . .
H741 H 0.0195 0.1433 0.1016 0.0269 1.0000 Uiso R . . . . .
H771 H 0.0626 -0.0071 0.1669 0.0347 1.0000 Uiso R . . . . .
H781 H 0.1098 -0.1455 0.2325 0.0434 1.0000 Uiso R . . . . .
H791 H 0.1679 -0.0667 0.2664 0.0384 1.0000 Uiso R . . . . .
H801 H 0.1785 0.1509 0.2331 0.0303 1.0000 Uiso R . . . . .
H821 H 0.3081 0.5610 0.3556 0.0338 1.0000 Uiso R . . . . .
H831 H 0.3732 0.5163 0.3953 0.0345 1.0000 Uiso R . . . . .
H861 H -0.0414 0.1280 0.0640 0.0354 1.0000 Uiso R . . . . .
H871 H -0.1063 0.1559 0.0044 0.0412 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'
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'
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'
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 . 79.19(14) yes
N1 . Ru1 . N3 . 157.94(13) yes
N2 . Ru1 . N3 . 78.79(14) yes
N1 . Ru1 . N4 . 92.42(14) yes
N2 . Ru1 . N4 . 102.18(14) yes
N3 . Ru1 . N4 . 90.94(13) yes
N1 . Ru1 . N5 . 99.67(14) yes
N2 . Ru1 . N5 . 178.34(14) yes
N3 . Ru1 . N5 . 102.37(13) yes
N4 . Ru1 . N5 . 79.04(14) yes
N1 . Ru1 . N6 . 91.07(13) yes
N2 . Ru1 . N6 . 99.92(15) yes
N3 . Ru1 . N6 . 93.97(14) yes
N4 . Ru1 . N6 . 157.89(14) yes
N5 . Ru1 . N6 . 78.85(15) yes
N51 . Ru2 . N52 . 79.06(14) yes
N51 . Ru2 . N53 . 158.22(13) yes
N52 . Ru2 . N53 . 79.22(14) yes
N51 . Ru2 . N54 . 91.96(14) yes
N52 . Ru2 . N54 . 102.53(14) yes
N53 . Ru2 . N54 . 94.24(14) yes
N51 . Ru2 . N55 . 101.27(14) yes
N52 . Ru2 . N55 . 178.57(15) yes
N53 . Ru2 . N55 . 100.41(14) yes
N54 . Ru2 . N55 . 78.87(14) yes
N51 . Ru2 . N56 . 90.01(14) yes
N52 . Ru2 . N56 . 99.25(14) yes
N53 . Ru2 . N56 . 91.94(14) yes
N54 . Ru2 . N56 . 158.11(13) yes
N55 . Ru2 . N56 . 79.37(14) yes
Ru1 . N1 . C1 . 127.4(3) yes
Ru1 . N1 . C5 . 112.9(3) yes
C1 . N1 . C5 . 119.6(4) yes
Ru1 . N2 . C6 . 119.8(3) yes
Ru1 . N2 . C10 . 120.1(3) yes
C6 . N2 . C10 . 120.0(4) yes
Ru1 . N3 . C11 . 114.3(3) yes
Ru1 . N3 . C15 . 127.2(3) yes
C11 . N3 . C15 . 118.3(4) yes
Ru1 . N4 . C16 . 127.5(3) yes
Ru1 . N4 . C20 . 113.8(3) yes
C16 . N4 . C20 . 118.7(4) yes
Ru1 . N5 . C21 . 120.1(3) yes
Ru1 . N5 . C25 . 120.0(3) yes
C21 . N5 . C25 . 119.8(4) yes
Ru1 . N6 . C26 . 114.2(3) yes
Ru1 . N6 . C30 . 127.2(3) yes
C26 . N6 . C30 . 118.6(4) yes
C39 . N7 . O1 . 116.9(5) yes
C39 . N7 . O2 . 118.6(5) yes
O1 . N7 . O2 . 124.4(5) yes
C40 . N8 . O3 . 119.3(7) yes
C40 . N8 . O4 . 117.4(6) yes
O3 . N8 . O4 . 123.3(7) yes
C41 . N9 . O5 . 120.5(6) yes
C41 . N9 . O6 . 118.1(6) yes
O5 . N9 . O6 . 121.4(6) yes
C42 . N10 . O7 . 119.3(8) yes
C42 . N10 . O8 . 115.4(8) yes
O7 . N10 . O8 . 125.2(9) yes
C42 . N11 . O9 . 116.0(18) yes
C42 . N11 . O10 . 130(2) yes
O9 . N11 . O10 . 114(3) yes
Ru2 . N51 . C51 . 126.6(3) yes
Ru2 . N51 . C55 . 114.2(3) yes
C51 . N51 . C55 . 119.2(4) yes
Ru2 . N52 . C56 . 119.4(3) yes
Ru2 . N52 . C60 . 119.1(3) yes
C56 . N52 . C60 . 121.2(4) yes
Ru2 . N53 . C61 . 113.7(3) yes
Ru2 . N53 . C65 . 127.8(3) yes
C61 . N53 . C65 . 118.5(4) yes
Ru2 . N54 . C66 . 126.7(3) yes
Ru2 . N54 . C70 . 113.7(3) yes
C66 . N54 . C70 . 119.6(4) yes
Ru2 . N55 . C71 . 120.0(3) yes
Ru2 . N55 . C75 . 119.5(3) yes
C71 . N55 . C75 . 120.5(3) yes
Ru2 . N56 . C76 . 113.5(3) yes
Ru2 . N56 . C80 . 127.3(3) yes
C76 . N56 . C80 . 119.2(4) yes
N1 . C1 . C2 . 121.7(4) yes
N1 . C1 . H11 . 118.7 no
C2 . C1 . H11 . 119.5 no
C1 . C2 . C3 . 119.2(4) yes
C1 . C2 . H21 . 119.9 no
C3 . C2 . H21 . 120.9 no
C2 . C3 . C4 . 119.6(5) yes
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 120.8 no
C3 . C4 . C5 . 119.1(4) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 121.3 no
C4 . C5 . N1 . 120.8(4) yes
C4 . C5 . C6 . 122.5(4) yes
N1 . C5 . C6 . 116.7(3) yes
C5 . C6 . N2 . 111.4(4) yes
C5 . C6 . C7 . 127.8(4) yes
N2 . C6 . C7 . 120.8(4) yes
C6 . C7 . C8 . 120.1(4) yes
C6 . C7 . H71 . 120.1 no
C8 . C7 . H71 . 119.9 no
C7 . C8 . C9 . 118.4(4) yes
C7 . C8 . C31 . 120.0(4) yes
C9 . C8 . C31 . 121.6(4) yes
C8 . C9 . C10 . 120.0(4) yes
C8 . C9 . H91 . 118.7 no
C10 . C9 . H91 . 121.2 no
C9 . C10 . N2 . 120.7(4) yes
C9 . C10 . C11 . 127.9(4) yes
N2 . C10 . C11 . 111.5(3) yes
C10 . C11 . N3 . 115.2(3) yes
C10 . C11 . C12 . 123.1(4) yes
N3 . C11 . C12 . 121.7(4) yes
C11 . C12 . C13 . 119.1(4) yes
C11 . C12 . H121 . 120.1 no
C13 . C12 . H121 . 120.8 no
C12 . C13 . C14 . 119.0(4) yes
C12 . C13 . H131 . 120.2 no
C14 . C13 . H131 . 120.8 no
C13 . C14 . C15 . 119.1(4) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 120.5 no
C14 . C15 . N3 . 122.7(4) yes
C14 . C15 . H151 . 119.6 no
N3 . C15 . H151 . 117.8 no
N4 . C16 . C17 . 121.8(4) yes
N4 . C16 . H161 . 118.1 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 120.0(4) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 119.8 no
C17 . C18 . C19 . 119.1(4) yes
C17 . C18 . H181 . 121.7 no
C19 . C18 . H181 . 119.2 no
C18 . C19 . C20 . 119.3(4) yes
C18 . C19 . H191 . 121.0 no
C20 . C19 . H191 . 119.7 no
C19 . C20 . N4 . 121.2(4) yes
C19 . C20 . C21 . 123.4(4) yes
N4 . C20 . C21 . 115.5(4) yes
C20 . C21 . N5 . 111.5(4) yes
C20 . C21 . C22 . 127.1(4) yes
N5 . C21 . C22 . 121.4(4) yes
C21 . C22 . C23 . 119.9(4) yes
C21 . C22 . H221 . 119.8 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . C24 . 118.2(4) yes
C22 . C23 . C35 . 121.5(4) yes
C24 . C23 . C35 . 120.3(4) yes
C23 . C24 . C25 . 119.1(4) yes
C23 . C24 . H241 . 120.0 no
C25 . C24 . H241 . 120.9 no
C24 . C25 . N5 . 121.6(4) yes
C24 . C25 . C26 . 126.8(4) yes
N5 . C25 . C26 . 111.5(4) yes
C25 . C26 . N6 . 115.4(4) yes
C25 . C26 . C27 . 123.1(4) yes
N6 . C26 . C27 . 121.5(4) yes
C26 . C27 . C28 . 119.0(4) yes
C26 . C27 . H271 . 120.2 no
C28 . C27 . H271 . 120.8 no
C27 . C28 . C29 . 118.3(4) yes
C27 . C28 . H281 . 122.1 no
C29 . C28 . H281 . 119.5 no
C28 . C29 . C30 . 120.6(4) yes
C28 . C29 . H291 . 120.0 no
C30 . C29 . H291 . 119.4 no
C29 . C30 . N6 . 121.8(4) yes
C29 . C30 . H301 . 119.0 no
N6 . C30 . H301 . 119.2 no
C8 . C31 . S1 . 121.8(4) yes
C8 . C31 . C32 . 128.8(4) yes
S1 . C31 . C32 . 109.3(3) yes
C31 . S1 . C34 . 92.5(3) yes
C31 . C32 . C33 . 111.4(4) yes
C31 . C32 . H321 . 124.2 no
C33 . C32 . H321 . 124.4 no
C32 . C33 . C34 . 113.0(4) yes
C32 . C33 . Br10 . 150.9(5) yes
C34 . C33 . Br10 . 94.3(4) yes
C32 . C33 . H331 . 123.6 no
C34 . C33 . H331 . 123.3 no
S1 . C34 . C33 . 113.7(4) yes
S1 . C34 . Br1 . 121.0(4) yes
C33 . C34 . Br1 . 125.4(4) yes
C23 . C35 . C36 . 128.3(4) yes
C23 . C35 . S2 . 121.3(3) yes
C36 . C35 . S2 . 110.4(3) yes
C35 . C36 . C37 . 113.3(5) yes
C35 . C36 . H361 . 123.8 no
C37 . C36 . H361 . 123.0 no
C36 . C37 . C38 . 112.3(5) yes
C36 . C37 . H371 . 124.3 no
C38 . C37 . H371 . 123.4 no
C37 . C38 . S2 . 112.3(4) yes
C37 . C38 . Br2 . 126.3(4) yes
S2 . C38 . Br2 . 121.3(3) yes
N7 . C39 . H391 . 110.4 no
N7 . C39 . H392 . 110.2 no
H391 . C39 . H392 . 109.3 no
N7 . C39 . H393 . 111.1 no
H391 . C39 . H393 . 107.9 no
H392 . C39 . H393 . 107.9 no
N8 . C40 . H401 . 109.2 no
N8 . C40 . H402 . 108.3 no
H401 . C40 . H402 . 108.9 no
N8 . C40 . H403 . 111.2 no
H401 . C40 . H403 . 109.2 no
H402 . C40 . H403 . 110.0 no
N9 . C41 . H411 . 109.7 no
N9 . C41 . H412 . 109.3 no
H411 . C41 . H412 . 109.2 no
N9 . C41 . H413 . 109.6 no
H411 . C41 . H413 . 109.8 no
H412 . C41 . H413 . 109.2 no
N10 . C42 . H421 . 109.5 no
N10 . C42 . H422 . 109.3 no
H421 . C42 . H422 . 109.5 no
N10 . C42 . H423 . 109.6 no
H421 . C42 . H423 . 109.5 no
H422 . C42 . H423 . 109.5 no
N11 . C42 . H424 . 108.6 no
N11 . C42 . H425 . 108.8 no
N11 . C42 . H426 . 111.0 no
H424 . C42 . H425 . 109.5 no
H424 . C42 . H426 . 109.5 no
H425 . C42 . H426 . 109.5 no
N51 . C51 . C52 . 121.5(4) yes
N51 . C51 . H511 . 119.1 no
C52 . C51 . H511 . 119.4 no
C51 . C52 . C53 . 119.9(4) yes
C51 . C52 . H521 . 120.4 no
C53 . C52 . H521 . 119.7 no
C52 . C53 . C54 . 119.1(4) yes
C52 . C53 . H531 . 119.8 no
C54 . C53 . H531 . 121.1 no
C53 . C54 . C55 . 119.6(4) yes
C53 . C54 . H541 . 120.7 no
C55 . C54 . H541 . 119.7 no
C54 . C55 . N51 . 120.6(4) yes
C54 . C55 . C56 . 124.3(4) yes
N51 . C55 . C56 . 115.1(4) yes
C55 . C56 . N52 . 112.1(4) yes
C55 . C56 . C57 . 127.1(4) yes
N52 . C56 . C57 . 120.7(4) yes
C56 . C57 . C58 . 119.4(4) yes
C56 . C57 . H571 . 120.8 no
C58 . C57 . H571 . 119.8 no
C57 . C58 . C59 . 118.6(4) yes
C57 . C58 . C81 . 119.0(4) yes
C59 . C58 . C81 . 122.3(4) yes
C58 . C59 . C60 . 119.8(4) yes
C58 . C59 . H591 . 119.1 no
C60 . C59 . H591 . 121.1 no
C59 . C60 . N52 . 120.3(4) yes
C59 . C60 . C61 . 127.1(4) yes
N52 . C60 . C61 . 112.5(4) yes
C60 . C61 . N53 . 115.4(4) yes
C60 . C61 . C62 . 123.2(4) yes
N53 . C61 . C62 . 121.3(4) yes
C61 . C62 . C63 . 119.3(4) yes
C61 . C62 . H621 . 120.2 no
C63 . C62 . H621 . 120.6 no
C62 . C63 . C64 . 118.8(5) yes
C62 . C63 . H631 . 121.1 no
C64 . C63 . H631 . 120.1 no
C63 . C64 . C65 . 119.3(4) yes
C63 . C64 . H641 . 120.5 no
C65 . C64 . H641 . 120.2 no
C64 . C65 . N53 . 122.7(4) yes
C64 . C65 . H651 . 120.0 no
N53 . C65 . H651 . 117.3 no
N54 . C66 . C67 . 121.5(4) yes
N54 . C66 . H661 . 117.8 no
C67 . C66 . H661 . 120.7 no
C66 . C67 . C68 . 119.3(4) yes
C66 . C67 . H671 . 120.3 no
C68 . C67 . H671 . 120.3 no
C67 . C68 . C69 . 120.0(4) yes
C67 . C68 . H681 . 119.9 no
C69 . C68 . H681 . 120.1 no
C68 . C69 . C70 . 118.1(4) yes
C68 . C69 . H691 . 121.4 no
C70 . C69 . H691 . 120.5 no
C69 . C70 . N54 . 121.3(4) yes
C69 . C70 . C71 . 122.2(4) yes
N54 . C70 . C71 . 116.4(3) yes
C70 . C71 . N55 . 110.8(3) yes
C70 . C71 . C72 . 128.5(4) yes
N55 . C71 . C72 . 120.6(4) yes
C71 . C72 . C73 . 120.2(4) yes
C71 . C72 . H721 . 120.1 no
C73 . C72 . H721 . 119.7 no
C72 . C73 . C74 . 118.2(4) yes
C72 . C73 . C85 . 121.8(4) yes
C74 . C73 . C85 . 119.9(4) yes
C73 . C74 . C75 . 119.5(4) yes
C73 . C74 . H741 . 119.0 no
C75 . C74 . H741 . 121.5 no
C74 . C75 . N55 . 120.9(4) yes
C74 . C75 . C76 . 127.0(4) yes
N55 . C75 . C76 . 112.1(3) yes
C75 . C76 . N56 . 115.6(4) yes
C75 . C76 . C77 . 123.3(4) yes
N56 . C76 . C77 . 121.1(4) yes
C76 . C77 . C78 . 119.0(4) yes
C76 . C77 . H771 . 120.1 no
C78 . C77 . H771 . 120.9 no
C77 . C78 . C79 . 120.7(4) yes
C77 . C78 . H781 . 120.5 no
C79 . C78 . H781 . 118.7 no
C78 . C79 . C80 . 117.7(4) yes
C78 . C79 . H791 . 121.5 no
C80 . C79 . H791 . 120.8 no
C79 . C80 . N56 . 122.4(4) yes
C79 . C80 . H801 . 118.7 no
N56 . C80 . H801 . 118.9 no
C58 . C81 . C82 . 128.2(4) yes
C58 . C81 . S51 . 121.2(3) yes
C82 . C81 . S51 . 110.7(3) yes
C81 . C82 . C83 . 113.6(4) yes
C81 . C82 . H821 . 123.9 no
C83 . C82 . H821 . 122.6 no
C82 . C83 . C84 . 112.0(4) yes
C82 . C83 . H831 . 126.1 no
C84 . C83 . H831 . 121.8 no
C83 . C84 . S51 . 112.7(3) yes
C83 . C84 . Br51 . 126.5(4) yes
S51 . C84 . Br51 . 120.8(3) yes
C73 . C85 . C86 . 129.0(4) yes
C73 . C85 . S52 . 120.3(3) yes
C86 . C85 . S52 . 110.7(3) yes
C85 . C86 . C87 . 112.8(4) yes
C85 . C86 . H861 . 123.4 no
C87 . C86 . H861 . 123.8 no
C86 . C87 . C88 . 112.4(4) yes
C86 . C87 . H871 . 124.4 no
C88 . C87 . H871 . 123.1 no
C87 . C88 . S52 . 112.9(3) yes
C87 . C88 . Br52 . 127.9(4) yes
S52 . C88 . Br52 . 119.1(3) yes
C38 . S2 . C35 . 91.7(2) yes
C81 . S51 . C84 . 91.0(2) yes
C85 . S52 . C88 . 91.2(2) yes
F1 . P1 . F2 . 179.1(2) yes
F1 . P1 . F3 . 90.36(19) yes
F2 . P1 . F3 . 89.43(16) yes
F1 . P1 . F4 . 90.7(2) yes
F2 . P1 . F4 . 89.49(18) yes
F3 . P1 . F4 . 178.81(19) yes
F1 . P1 . F5 . 91.1(2) yes
F2 . P1 . F5 . 89.83(19) yes
F3 . P1 . F5 . 89.80(17) yes
F4 . P1 . F5 . 90.70(18) yes
F1 . P1 . F6 . 90.3(2) yes
F2 . P1 . F6 . 88.84(19) yes
F3 . P1 . F6 . 89.54(17) yes
F4 . P1 . F6 . 89.93(18) yes
F5 . P1 . F6 . 178.5(2) yes
F11 . P2 . F12 . 178.8(2) yes
F11 . P2 . F13 . 89.83(19) yes
F12 . P2 . F13 . 89.25(19) yes
F11 . P2 . F14 . 91.0(2) yes
F12 . P2 . F14 . 89.90(19) yes
F13 . P2 . F14 . 179.1(2) yes
F11 . P2 . F15 . 89.32(18) yes
F12 . P2 . F15 . 89.97(18) yes
F13 . P2 . F15 . 89.55(17) yes
F14 . P2 . F15 . 90.24(18) yes
F11 . P2 . F16 . 90.82(19) yes
F12 . P2 . F16 . 89.87(18) yes
F13 . P2 . F16 . 89.48(17) yes
F14 . P2 . F16 . 90.73(19) yes
F15 . P2 . F16 . 179.03(19) yes
F21 . P3 . F22 . 179.75(18) yes
F21 . P3 . F23 . 90.22(18) yes
F22 . P3 . F23 . 89.58(18) yes
F21 . P3 . F24 . 90.52(18) yes
F22 . P3 . F24 . 89.68(17) yes
F23 . P3 . F24 . 179.19(19) yes
F21 . P3 . F25 . 90.24(17) yes
F22 . P3 . F25 . 89.61(17) yes
F23 . P3 . F25 . 89.87(17) yes
F24 . P3 . F25 . 90.43(17) yes
F21 . P3 . F26 . 90.20(18) yes
F22 . P3 . F26 . 89.96(18) yes
F23 . P3 . F26 . 89.81(18) yes
F24 . P3 . F26 . 89.88(17) yes
F25 . P3 . F26 . 179.5(2) yes
F31 . P4 . F32 . 179.3(2) yes
F31 . P4 . F33 . 91.2(2) yes
F32 . P4 . F33 . 89.5(2) yes
F31 . P4 . F34 . 89.4(2) yes
F32 . P4 . F34 . 89.9(2) yes
F33 . P4 . F34 . 178.2(3) yes
F31 . P4 . F35 . 89.4(2) yes
F32 . P4 . F35 . 90.8(2) yes
F33 . P4 . F35 . 90.6(3) yes
F34 . P4 . F35 . 87.7(3) yes
F31 . P4 . F36 . 90.4(2) yes
F32 . P4 . F36 . 89.3(2) yes
F33 . P4 . F36 . 92.3(3) yes
F34 . P4 . F36 . 89.5(3) yes
F35 . P4 . F36 . 177.2(3) 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 . 2.082(3) yes
Ru1 . N2 . 1.966(3) yes
Ru1 . N3 . 2.070(3) yes
Ru1 . N4 . 2.069(4) yes
Ru1 . N5 . 1.962(3) yes
Ru1 . N6 . 2.074(4) yes
Ru2 . N51 . 2.059(4) yes
Ru2 . N52 . 1.968(3) yes
Ru2 . N53 . 2.071(3) yes
Ru2 . N54 . 2.076(3) yes
Ru2 . N55 . 1.963(3) yes
Ru2 . N56 . 2.073(3) yes
N1 . C1 . 1.335(5) yes
N1 . C5 . 1.356(5) yes
N2 . C6 . 1.359(5) yes
N2 . C10 . 1.363(5) yes
N3 . C11 . 1.366(5) yes
N3 . C15 . 1.340(5) yes
N4 . C16 . 1.345(5) yes
N4 . C20 . 1.366(5) yes
N5 . C21 . 1.358(5) yes
N5 . C25 . 1.360(5) yes
N6 . C26 . 1.353(5) yes
N6 . C30 . 1.353(6) yes
N7 . C39 . 1.479(7) yes
N7 . O1 . 1.229(6) yes
N7 . O2 . 1.207(6) yes
N8 . C40 . 1.449(9) yes
N8 . O3 . 1.200(8) yes
N8 . O4 . 1.231(9) yes
N9 . C41 . 1.442(10) yes
N9 . O5 . 1.227(7) yes
N9 . O6 . 1.231(7) yes
N10 . C42 . 1.451(10) yes
N10 . O7 . 1.200(7) yes
N10 . O8 . 1.200(8) yes
N11 . C42 . 1.50(2) yes
N11 . O9 . 1.219(9) yes
N11 . O10 . 1.207(9) yes
N51 . C51 . 1.359(5) yes
N51 . C55 . 1.366(5) yes
N52 . C56 . 1.357(5) yes
N52 . C60 . 1.352(5) yes
N53 . C61 . 1.359(5) yes
N53 . C65 . 1.341(6) yes
N54 . C66 . 1.345(5) yes
N54 . C70 . 1.348(5) yes
N55 . C71 . 1.368(5) yes
N55 . C75 . 1.358(5) yes
N56 . C76 . 1.363(5) yes
N56 . C80 . 1.328(5) yes
C1 . C2 . 1.388(6) yes
C1 . H11 . 0.934 no
C2 . C3 . 1.369(7) yes
C2 . H21 . 0.924 no
C3 . C4 . 1.381(7) yes
C3 . H31 . 0.915 no
C4 . C5 . 1.393(6) yes
C4 . H41 . 0.917 no
C5 . C6 . 1.477(6) yes
C6 . C7 . 1.369(6) yes
C7 . C8 . 1.397(6) yes
C7 . H71 . 0.930 no
C8 . C9 . 1.391(6) yes
C8 . C31 . 1.468(6) yes
C9 . C10 . 1.375(6) yes
C9 . H91 . 0.932 no
C10 . C11 . 1.481(6) yes
C11 . C12 . 1.385(6) yes
C12 . C13 . 1.393(7) yes
C12 . H121 . 0.927 no
C13 . C14 . 1.381(7) yes
C13 . H131 . 0.928 no
C14 . C15 . 1.387(6) yes
C14 . H141 . 0.933 no
C15 . H151 . 0.947 no
C16 . C17 . 1.387(7) yes
C16 . H161 . 0.924 no
C17 . C18 . 1.363(7) yes
C17 . H171 . 0.934 no
C18 . C19 . 1.389(6) yes
C18 . H181 . 0.919 no
C19 . C20 . 1.391(6) yes
C19 . H191 . 0.928 no
C20 . C21 . 1.480(6) yes
C21 . C22 . 1.372(6) yes
C22 . C23 . 1.404(6) yes
C22 . H221 . 0.922 no
C23 . C24 . 1.414(6) yes
C23 . C35 . 1.457(6) yes
C24 . C25 . 1.379(6) yes
C24 . H241 . 0.926 no
C25 . C26 . 1.484(6) yes
C26 . C27 . 1.389(6) yes
C27 . C28 . 1.394(7) yes
C27 . H271 . 0.932 no
C28 . C29 . 1.371(7) yes
C28 . H281 . 0.925 no
C29 . C30 . 1.361(7) yes
C29 . H291 . 0.911 no
C30 . H301 . 0.921 no
C31 . S1 . 1.704(5) yes
C31 . C32 . 1.455(6) yes
S1 . C34 . 1.690(6) yes
C32 . C33 . 1.392(7) yes
C32 . H321 . 0.963 no
C33 . C34 . 1.344(9) yes
C33 . Br10 . 1.892(6) yes
C33 . H331 . 0.960 no
C34 . Br1 . 1.873(5) yes
C35 . C36 . 1.375(7) yes
C35 . S2 . 1.720(5) yes
C36 . C37 . 1.418(7) yes
C36 . H361 . 0.928 no
C37 . C38 . 1.342(8) yes
C37 . H371 . 0.930 no
C38 . S2 . 1.720(5) yes
C38 . Br2 . 1.860(5) yes
C39 . H391 . 0.959 no
C39 . H392 . 0.956 no
C39 . H393 . 0.950 no
C40 . H401 . 0.973 no
C40 . H402 . 0.947 no
C40 . H403 . 0.957 no
C41 . H411 . 0.964 no
C41 . H412 . 0.970 no
C41 . H413 . 0.959 no
C42 . H421 . 0.960 no
C42 . H422 . 0.960 no
C42 . H423 . 0.960 no
C42 . H424 . 0.960 no
C42 . H425 . 0.960 no
C42 . H426 . 0.960 no
C51 . C52 . 1.370(6) yes
C51 . H511 . 0.933 no
C52 . C53 . 1.381(6) yes
C52 . H521 . 0.917 no
C53 . C54 . 1.381(6) yes
C53 . H531 . 0.920 no
C54 . C55 . 1.392(6) yes
C54 . H541 . 0.931 no
C55 . C56 . 1.474(6) yes
C56 . C57 . 1.376(6) yes
C57 . C58 . 1.412(6) yes
C57 . H571 . 0.930 no
C58 . C59 . 1.394(6) yes
C58 . C81 . 1.474(5) yes
C59 . C60 . 1.388(6) yes
C59 . H591 . 0.936 no
C60 . C61 . 1.476(6) yes
C61 . C62 . 1.391(6) yes
C62 . C63 . 1.388(7) yes
C62 . H621 . 0.922 no
C63 . C64 . 1.378(7) yes
C63 . H631 . 0.916 no
C64 . C65 . 1.375(7) yes
C64 . H641 . 0.927 no
C65 . H651 . 0.921 no
C66 . C67 . 1.385(6) yes
C66 . H661 . 0.945 no
C67 . C68 . 1.366(7) yes
C67 . H671 . 0.940 no
C68 . C69 . 1.391(7) yes
C68 . H681 . 0.929 no
C69 . C70 . 1.399(6) yes
C69 . H691 . 0.933 no
C70 . C71 . 1.480(6) yes
C71 . C72 . 1.370(6) yes
C72 . C73 . 1.411(6) yes
C72 . H721 . 0.929 no
C73 . C74 . 1.403(6) yes
C73 . C85 . 1.461(6) yes
C74 . C75 . 1.387(6) yes
C74 . H741 . 0.935 no
C75 . C76 . 1.480(5) yes
C76 . C77 . 1.381(6) yes
C77 . C78 . 1.379(7) yes
C77 . H771 . 0.936 no
C78 . C79 . 1.364(8) yes
C78 . H781 . 0.925 no
C79 . C80 . 1.407(7) yes
C79 . H791 . 0.922 no
C80 . H801 . 0.917 no
C81 . C82 . 1.366(6) yes
C81 . S51 . 1.732(4) yes
C82 . C83 . 1.414(6) yes
C82 . H821 . 0.931 no
C83 . C84 . 1.345(7) yes
C83 . H831 . 0.932 no
C84 . S51 . 1.722(5) yes
C84 . Br51 . 1.870(4) yes
C85 . C86 . 1.380(6) yes
C85 . S52 . 1.726(4) yes
C86 . C87 . 1.417(7) yes
C86 . H861 . 0.926 no
C87 . C88 . 1.338(8) yes
C87 . H871 . 0.927 no
C88 . S52 . 1.720(5) yes
C88 . Br52 . 1.865(4) yes
P1 . F1 . 1.586(3) yes
P1 . F2 . 1.608(3) yes
P1 . F3 . 1.604(3) yes
P1 . F4 . 1.595(3) yes
P1 . F5 . 1.587(3) yes
P1 . F6 . 1.604(3) yes
P2 . F11 . 1.588(3) yes
P2 . F12 . 1.596(3) yes
P2 . F13 . 1.608(3) yes
P2 . F14 . 1.592(3) yes
P2 . F15 . 1.607(3) yes
P2 . F16 . 1.593(3) yes
P3 . F21 . 1.601(3) yes
P3 . F22 . 1.612(3) yes
P3 . F23 . 1.598(3) yes
P3 . F24 . 1.594(3) yes
P3 . F25 . 1.592(3) yes
P3 . F26 . 1.593(3) yes
P4 . F31 . 1.590(4) yes
P4 . F32 . 1.595(3) yes
P4 . F33 . 1.567(4) yes
P4 . F34 . 1.596(4) yes
P4 . F35 . 1.599(4) yes
P4 . F36 . 1.583(4) yes
