#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004754.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_7004754
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         'C42 H26 N6 Ru S2, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C44 H29 F12 N7 P2 Ru S2'
_chemical_formula_weight         1110.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-07-18
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                98.4604(13)
_cell_angle_beta                 97.6830(10)
_cell_angle_gamma                92.2028(13)
_cell_formula_units_Z            2
_cell_length_a                   9.0690(2)
_cell_length_b                   12.8574(2)
_cell_length_c                   19.4249(4)
_cell_measurement_reflns_used    9732
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2216.35(8)
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18876
_diffrn_reflns_theta_full        27.502
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         1.070
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0455
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         7292
_refine_ls_number_restraints     2107
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.035833
_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:
0.837E-01 -0.545 -0.207 -0.244
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0431
_refine_ls_wR_factor_gt          0.0324
_refine_ls_wR_factor_ref         0.0324
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                7292
_reflns_number_total             10151
_reflns_threshold_expression     I>1.8σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2730(2)
_oxford_structure_analysis_title '6211343 em100_173k'
_cod_data_source_file            b811747k.txt
_cod_data_source_block           CRYSTALS_cifa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C44 H29 F12 N7 P2 Ru1 S2'
_cod_database_code               7004754
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 0.22029(2) 0.242961(18) 0.265602(12) 0.0365 1.0000 Uani . . . . . .
N1 N 0.1233(2) 0.38005(18) 0.24654(13) 0.0415 1.0000 Uani . . . . . .
N2 N 0.1782(2) 0.21769(17) 0.16192(12) 0.0376 1.0000 Uani . . . . . .
N3 N 0.3064(2) 0.09674(18) 0.24325(12) 0.0383 1.0000 Uani . . . . . .
N4 N 0.4307(2) 0.31740(17) 0.28081(11) 0.0373 1.0000 Uani . . . . . .
N5 N 0.2650(2) 0.26434(18) 0.36917(12) 0.0390 1.0000 Uani . . . . . .
N6 N 0.0222(2) 0.18651(18) 0.29219(12) 0.0407 1.0000 Uani . . . . . .
N7 N 0.8033(4) -0.4905(3) -0.0108(2) 0.0803 1.0000 Uani . . . . . .
C1 C 0.1042(3) 0.4638(2) 0.29439(17) 0.0475 1.0000 Uani . . . . . .
C2 C 0.0350(4) 0.5519(3) 0.2752(2) 0.0562 1.0000 Uani . . . . . .
C3 C -0.0151(4) 0.5537(3) 0.2047(2) 0.0557 1.0000 Uani . . . . . .
C4 C 0.0048(3) 0.4687(2) 0.15515(18) 0.0502 1.0000 Uani . . . . . .
C5 C 0.0742(3) 0.3830(2) 0.17673(16) 0.0428 1.0000 Uani . . . . . .
C6 C 0.1062(3) 0.2895(2) 0.12775(15) 0.0407 1.0000 Uani . . . . . .
C7 C 0.0739(3) 0.2730(2) 0.05548(16) 0.0457 1.0000 Uani . . . . . .
C8 C 0.1208(3) 0.1822(2) 0.01738(16) 0.0475 1.0000 Uani . . . . . .
C9 C 0.1938(3) 0.1091(2) 0.05354(15) 0.0449 1.0000 Uani . . . . . .
C10 C 0.2219(3) 0.1285(2) 0.12605(14) 0.0388 1.0000 Uani . . . . . .
C11 C 0.2987(3) 0.0610(2) 0.17269(14) 0.0389 1.0000 Uani . . . . . .
C12 C 0.3622(3) -0.0314(2) 0.14851(16) 0.0474 1.0000 Uani . . . . . .
C13 C 0.4318(4) -0.0901(2) 0.19627(17) 0.0508 1.0000 Uani . . . . . .
C14 C 0.4363(3) -0.0552(2) 0.26676(17) 0.0491 1.0000 Uani . . . . . .
C15 C 0.3734(3) 0.0383(2) 0.28871(15) 0.0422 1.0000 Uani . . . . . .
C16 C 0.5082(3) 0.3450(2) 0.23173(15) 0.0433 1.0000 Uani . . . . . .
C17 C 0.6466(3) 0.3991(3) 0.24851(17) 0.0487 1.0000 Uani . . . . . .
C18 C 0.7065(3) 0.4261(3) 0.31802(17) 0.0513 1.0000 Uani . . . . . .
C19 C 0.6285(3) 0.3979(2) 0.36944(16) 0.0467 1.0000 Uani . . . . . .
C20 C 0.4907(3) 0.3435(2) 0.35067(14) 0.0383 1.0000 Uani . . . . . .
C21 C 0.3984(3) 0.3112(2) 0.40078(14) 0.0382 1.0000 Uani . . . . . .
C22 C 0.4336(3) 0.3243(2) 0.47326(14) 0.0423 1.0000 Uani . . . . . .
C23 C 0.3321(3) 0.2882(2) 0.51393(15) 0.0443 1.0000 Uani . . . . . .
C24 C 0.1959(3) 0.2391(3) 0.47947(15) 0.0479 1.0000 Uani . . . . . .
C25 C 0.1639(3) 0.2299(2) 0.40729(15) 0.0439 1.0000 Uani . . . . . .
C26 C 0.0229(3) 0.1880(2) 0.36281(16) 0.0482 1.0000 Uani . . . . . .
C27 C -0.1041(4) 0.1586(3) 0.38961(19) 0.0640 1.0000 Uani . . . . . .
C28 C -0.2348(4) 0.1301(3) 0.3444(2) 0.0658 1.0000 Uani . . . . . .
C29 C -0.2371(3) 0.1313(3) 0.27433(19) 0.0566 1.0000 Uani . . . . . .
C30 C -0.1071(3) 0.1586(2) 0.24890(17) 0.0471 1.0000 Uani . . . . . .
C31 C 0.0970(4) 0.1650(3) -0.05835(15) 0.0578 1.0000 Uani D U . . . .
S1 S -0.03963(11) 0.20837(8) -0.11120(5) 0.0510 0.8000 Uani D U . . . .
C32 C 0.1777(3) 0.1171(2) -0.10217(12) 0.0689 0.8000 Uani D U . . . .
C33 C 0.1552(5) 0.1065(4) -0.1743(2) 0.0606 0.8000 Uani D U . . . .
C34 C 0.0280(5) 0.1564(3) -0.1870(2) 0.0420 0.8000 Uani D U . . . .
C35 C -0.0547(5) 0.1636(3) -0.2570(2) 0.0523 0.8000 Uani . U . . . .
C36 C -0.1184(6) 0.1675(4) -0.3110(3) 0.0760 0.8000 Uani . U . . . .
C37 C 0.3650(4) 0.2996(3) 0.59069(16) 0.0499 1.0000 Uani . . . . . .
C38 C 0.2731(3) 0.2762(3) 0.63896(15) 0.0491 1.0000 Uani . . . . . .
C39 C 0.3398(4) 0.2966(3) 0.70774(18) 0.0585 1.0000 Uani . . . . . .
C40 C 0.4816(4) 0.3369(3) 0.71513(16) 0.0509 1.0000 Uani . . . . . .
C41 C 0.5848(4) 0.3686(3) 0.78027(18) 0.0562 1.0000 Uani . . . . . .
C42 C 0.6592(4) 0.3904(3) 0.8301(2) 0.0684 1.0000 Uani . . . . . .
C43 C 0.6314(6) -0.4096(5) 0.0743(3) 0.1021 1.0000 Uani . . . . . .
C44 C 0.7264(5) -0.4539(4) 0.0263(2) 0.0720 1.0000 Uani . . . . . .
S2 S 0.53584(9) 0.34792(7) 0.63465(4) 0.0524 1.0000 Uani . . . . . .
P1 P 0.62961(10) 0.21129(7) 0.04969(4) 0.0514 1.0000 Uani D U . . . .
P2 P 0.0000 0.5000 0.5000 0.0687 1.0000 Uani DS U . . . .
P3 P 0.5000 0.0000 0.5000 0.0775 0.5000 Uani DS U . . . .
P4 P 0.6059(10) 0.0266(5) 0.5059(3) 0.1039 0.2500 Uani D U . . . .
F1 F 0.5176(3) 0.1245(3) 0.00206(15) 0.1209 1.0000 Uani D U . . . .
F2 F 0.7414(3) 0.2947(2) 0.09938(14) 0.0989 1.0000 Uani D U . . . .
F3 F 0.7597(3) 0.13461(18) 0.03802(13) 0.0808 1.0000 Uani D U . . . .
F4 F 0.4974(3) 0.2870(2) 0.06095(12) 0.0900 1.0000 Uani D U . . . .
F5 F 0.5954(3) 0.1627(2) 0.11662(13) 0.0888 1.0000 Uani D U . . . .
F6 F 0.6609(4) 0.2584(2) -0.01700(14) 0.1166 1.0000 Uani D U . . . .
F11 F -0.0478(2) 0.39812(19) 0.44367(12) 0.0838 1.0000 Uani D U . . . .
F13 F 0.1646(2) 0.4991(2) 0.47839(12) 0.0857 1.0000 Uani D U . . . .
F15 F 0.0489(3) 0.4284(2) 0.55868(12) 0.0840 1.0000 Uani D U . . . .
F21 F 0.4820(10) -0.1008(5) 0.5361(4) 0.1123 0.5000 Uani D U . . . .
F23 F 0.4144(12) 0.0547(6) 0.5600(4) 0.1240 0.5000 Uani D U . . . .
F25 F 0.3442(14) -0.0152(12) 0.4537(6) 0.1083 0.2500 Uani D U . . . .
F31 F 0.5149(18) -0.0796(10) 0.5055(7) 0.1322 0.2500 Uani D U . . . .
F32 F 0.6853(16) 0.1341(7) 0.5060(6) 0.1255 0.2500 Uani D U . . . .
F33 F 0.5329(12) 0.0821(5) 0.5688(3) 0.1338 0.5000 Uani D U . . . .
F34 F 0.6926(19) -0.0223(10) 0.4464(6) 0.1378 0.2500 Uani D U . . . .
F35 F 0.7244(15) -0.0093(8) 0.5600(5) 0.1094 0.2500 Uani D U . . . .
F36 F 0.4717(18) 0.0579(10) 0.4533(6) 0.1354 0.2500 Uani D U . . . .
C52 C -0.02362(11) 0.20115(8) -0.09341(5) 0.0526 0.2000 Uani D U . . . .
S10 S 0.1820(3) 0.1019(2) -0.11290(12) 0.0665 0.2000 Uani D U . . . .
C53 C -0.0599(17) 0.1916(13) -0.1662(4) 0.0663 0.2000 Uani D U . . . .
C54 C 0.055(2) 0.131(2) -0.1806(6) 0.0734 0.2000 Uani D U . . . .
C55 C 0.082(2) 0.1088(13) -0.2552(7) 0.0746 0.2000 Uani D U . . . .
C56 C 0.121(2) 0.0890(14) -0.3115(8) 0.0830 0.2000 Uani D U . . . .
H11 H 0.1384 0.4625 0.3420 0.0539 1.0000 Uiso R . . . . .
H21 H 0.0238 0.6094 0.3093 0.0673 1.0000 Uiso R . . . . .
H31 H -0.0621 0.6120 0.1908 0.0661 1.0000 Uiso R . . . . .
H41 H -0.0278 0.4700 0.1075 0.0604 1.0000 Uiso R . . . . .
H71 H 0.0225 0.3219 0.0323 0.0514 1.0000 Uiso R . . . . .
H91 H 0.2251 0.0469 0.0292 0.0522 1.0000 Uiso R . . . . .
H121 H 0.3570 -0.0532 0.0997 0.0542 1.0000 Uiso R . . . . .
H131 H 0.4760 -0.1531 0.1807 0.0602 1.0000 Uiso R . . . . .
H141 H 0.4800 -0.0938 0.3002 0.0584 1.0000 Uiso R . . . . .
H151 H 0.3777 0.0621 0.3368 0.0503 1.0000 Uiso R . . . . .
H161 H 0.4663 0.3257 0.1848 0.0480 1.0000 Uiso R . . . . .
H171 H 0.6983 0.4176 0.2126 0.0554 1.0000 Uiso R . . . . .
H181 H 0.7994 0.4636 0.3308 0.0582 1.0000 Uiso R . . . . .
H191 H 0.6683 0.4148 0.4170 0.0532 1.0000 Uiso R . . . . .
H221 H 0.5266 0.3568 0.4947 0.0480 1.0000 Uiso R . . . . .
H241 H 0.1262 0.2130 0.5052 0.0553 1.0000 Uiso R . . . . .
H271 H -0.0997 0.1584 0.4376 0.0714 1.0000 Uiso R . . . . .
H281 H -0.3213 0.1104 0.3623 0.0730 1.0000 Uiso R . . . . .
H291 H -0.3248 0.1126 0.2423 0.0652 1.0000 Uiso R . . . . .
H301 H -0.1081 0.1578 0.1999 0.0561 1.0000 Uiso R . . . . .
H381 H 0.1753 0.2493 0.6255 0.0551 1.0000 Uiso R . . . . .
H391 H 0.2923 0.2835 0.7465 0.0694 1.0000 Uiso R . . . . .
H421 H 0.7137 0.4123 0.8762 0.0837 1.0000 Uiso R . . . . .
H431 H 0.5468 -0.3802 0.0499 0.1582 1.0000 Uiso R . . . . .
H432 H 0.5944 -0.4630 0.0995 0.1583 1.0000 Uiso R . . . . .
H433 H 0.6875 -0.3545 0.1090 0.1583 1.0000 Uiso R . . . . .
H321 H 0.2631 0.0856 -0.0819 0.0801 0.8000 Uiso . . . . . .
H331 H 0.2149 0.0721 -0.2070 0.0739 0.8000 Uiso R . . . . .
H361 H -0.1720 0.1709 -0.3567 0.0894 0.8000 Uiso R . . . . .
H521 H -0.0926 0.2361 -0.0658 0.0616 0.2000 Uiso . . . . . .
H531 H -0.1373 0.2193 -0.1958 0.0894 0.2000 Uiso R . . . . .
H561 H 0.1536 0.0721 -0.3567 0.1092 0.2000 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'
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 . 79.05(9) yes
N1 . Ru1 . N3 . 158.02(9) yes
N2 . Ru1 . N3 . 79.01(9) yes
N1 . Ru1 . N4 . 91.26(9) yes
N2 . Ru1 . N4 . 100.87(9) yes
N3 . Ru1 . N4 . 91.40(8) yes
N1 . Ru1 . N5 . 102.57(9) yes
N2 . Ru1 . N5 . 178.37(10) yes
N3 . Ru1 . N5 . 99.36(9) yes
N4 . Ru1 . N5 . 79.11(9) yes
N1 . Ru1 . N6 . 89.93(9) yes
N2 . Ru1 . N6 . 101.29(9) yes
N3 . Ru1 . N6 . 95.80(9) yes
N4 . Ru1 . N6 . 157.63(9) yes
N5 . Ru1 . N6 . 78.83(9) yes
Ru1 . N1 . C1 . 127.1(2) yes
Ru1 . N1 . C5 . 114.25(18) yes
C1 . N1 . C5 . 118.7(3) yes
Ru1 . N2 . C6 . 119.70(18) yes
Ru1 . N2 . C10 . 119.38(18) yes
C6 . N2 . C10 . 120.9(2) yes
Ru1 . N3 . C11 . 113.75(18) yes
Ru1 . N3 . C15 . 127.92(18) yes
C11 . N3 . C15 . 118.2(2) yes
Ru1 . N4 . C16 . 127.48(18) yes
Ru1 . N4 . C20 . 113.61(18) yes
C16 . N4 . C20 . 118.9(2) yes
Ru1 . N5 . C21 . 119.22(19) yes
Ru1 . N5 . C25 . 119.62(18) yes
C21 . N5 . C25 . 121.1(2) yes
Ru1 . N6 . C26 . 114.17(17) yes
Ru1 . N6 . C30 . 127.2(2) yes
C26 . N6 . C30 . 118.3(3) yes
N1 . C1 . C2 . 121.9(3) yes
N1 . C1 . H11 . 119.0 no
C2 . C1 . H11 . 119.1 no
C1 . C2 . C3 . 118.9(3) yes
C1 . C2 . H21 . 120.5 no
C3 . C2 . H21 . 120.6 no
C2 . C3 . C4 . 119.7(3) yes
C2 . C3 . H31 . 120.3 no
C4 . C3 . H31 . 120.0 no
C3 . C4 . C5 . 119.2(3) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 120.8 no
C4 . C5 . N1 . 121.5(3) yes
C4 . C5 . C6 . 123.6(3) yes
N1 . C5 . C6 . 114.8(2) yes
C5 . C6 . N2 . 112.1(2) yes
C5 . C6 . C7 . 127.1(3) yes
N2 . C6 . C7 . 120.8(3) yes
C6 . C7 . C8 . 119.1(3) yes
C6 . C7 . H71 . 120.5 no
C8 . C7 . H71 . 120.4 no
C7 . C8 . C9 . 119.1(3) yes
C7 . C8 . C31 . 120.9(3) yes
C9 . C8 . C31 . 120.0(3) yes
C8 . C9 . C10 . 119.5(3) yes
C8 . C9 . H91 . 120.9 no
C10 . C9 . H91 . 119.6 no
C9 . C10 . N2 . 120.4(3) yes
C9 . C10 . C11 . 127.0(3) yes
N2 . C10 . C11 . 112.6(2) yes
C10 . C11 . N3 . 115.1(2) yes
C10 . C11 . C12 . 123.6(2) yes
N3 . C11 . C12 . 121.2(3) yes
C11 . C12 . C13 . 119.6(3) yes
C11 . C12 . H121 . 119.3 no
C13 . C12 . H121 . 121.1 no
C12 . C13 . C14 . 118.9(3) yes
C12 . C13 . H131 . 120.7 no
C14 . C13 . H131 . 120.4 no
C13 . C14 . C15 . 119.7(3) yes
C13 . C14 . H141 . 121.0 no
C15 . C14 . H141 . 119.3 no
C14 . C15 . N3 . 122.3(3) yes
C14 . C15 . H151 . 119.3 no
N3 . C15 . H151 . 118.4 no
N4 . C16 . C17 . 122.4(3) yes
N4 . C16 . H161 . 117.4 no
C17 . C16 . H161 . 120.2 no
C16 . C17 . C18 . 119.1(3) yes
C16 . C17 . H171 . 120.2 no
C18 . C17 . H171 . 120.7 no
C17 . C18 . C19 . 119.4(3) yes
C17 . C18 . H181 . 120.8 no
C19 . C18 . H181 . 119.8 no
C18 . C19 . C20 . 119.9(3) yes
C18 . C19 . H191 . 120.5 no
C20 . C19 . H191 . 119.6 no
C19 . C20 . N4 . 120.4(3) yes
C19 . C20 . C21 . 124.3(2) yes
N4 . C20 . C21 . 115.3(2) yes
C20 . C21 . N5 . 112.7(2) yes
C20 . C21 . C22 . 127.1(2) yes
N5 . C21 . C22 . 120.2(3) yes
C21 . C22 . C23 . 120.0(3) yes
C21 . C22 . H221 . 119.5 no
C23 . C22 . H221 . 120.5 no
C22 . C23 . C24 . 118.4(3) yes
C22 . C23 . C37 . 121.9(3) yes
C24 . C23 . C37 . 119.7(3) yes
C23 . C24 . C25 . 119.7(3) yes
C23 . C24 . H241 . 120.4 no
C25 . C24 . H241 . 119.9 no
C24 . C25 . N5 . 120.6(3) yes
C24 . C25 . C26 . 127.3(3) yes
N5 . C25 . C26 . 112.1(2) yes
C25 . C26 . N6 . 115.0(3) yes
C25 . C26 . C27 . 123.5(3) yes
N6 . C26 . C27 . 121.3(3) yes
C26 . C27 . C28 . 119.4(3) yes
C26 . C27 . H271 . 119.5 no
C28 . C27 . H271 . 121.2 no
C27 . C28 . C29 . 119.5(3) yes
C27 . C28 . H281 . 119.7 no
C29 . C28 . H281 . 120.7 no
C28 . C29 . C30 . 119.7(3) yes
C28 . C29 . H291 . 121.4 no
C30 . C29 . H291 . 118.9 no
C29 . C30 . N6 . 121.8(3) yes
C29 . C30 . H301 . 119.8 no
N6 . C30 . H301 . 118.5 no
C8 . C31 . S1 . 127.5(3) yes
C8 . C31 . C32 . 129.5(3) yes
S1 . C31 . C32 . 103.0(2) yes
C8 . C31 . C52 . 120.2(3) yes
C32 . C31 . C52 . 110.4(2) yes
C8 . C31 . S10 . 131.7(3) yes
C52 . C31 . S10 . 107.9(2) yes
C31 . S1 . C34 . 93.87(18) yes
C31 . C32 . C33 . 127.9(3) yes
C31 . C32 . H321 . 116.2 no
C33 . C32 . H321 . 116.0 no
C32 . C33 . C34 . 102.4(3) yes
C32 . C33 . H331 . 128.5 no
C34 . C33 . H331 . 129.1 no
S1 . C34 . C33 . 112.9(3) yes
S1 . C34 . C35 . 120.8(3) yes
C33 . C34 . C35 . 126.2(4) yes
C34 . C35 . C36 . 178.9(5) yes
C35 . C36 . H361 . 179.9 no
C23 . C37 . C38 . 129.2(3) yes
C23 . C37 . S2 . 121.6(2) yes
C38 . C37 . S2 . 109.3(2) yes
C37 . C38 . C39 . 114.1(3) yes
C37 . C38 . H381 . 122.5 no
C39 . C38 . H381 . 123.4 no
C38 . C39 . C40 . 113.2(3) yes
C38 . C39 . H391 . 124.0 no
C40 . C39 . H391 . 122.7 no
C39 . C40 . C41 . 128.0(3) yes
C39 . C40 . S2 . 111.2(2) yes
C41 . C40 . S2 . 120.8(3) yes
C40 . C41 . C42 . 177.7(4) yes
C41 . C42 . H421 . 173.0 no
C44 . C43 . H431 . 110.9 no
C44 . C43 . H432 . 110.7 no
H431 . C43 . H432 . 108.3 no
C44 . C43 . H433 . 109.5 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 107.8 no
C43 . C44 . N7 . 178.5(5) yes
C40 . S2 . C37 . 92.19(16) yes
F1 . P1 . F2 . 177.7(2) yes
F1 . P1 . F3 . 88.46(15) yes
F2 . P1 . F3 . 90.84(14) yes
F1 . P1 . F4 . 90.77(16) yes
F2 . P1 . F4 . 89.92(15) yes
F3 . P1 . F4 . 179.22(15) yes
F1 . P1 . F5 . 89.15(17) yes
F2 . P1 . F5 . 88.73(16) yes
F3 . P1 . F5 . 91.72(14) yes
F4 . P1 . F5 . 88.12(14) yes
F1 . P1 . F6 . 90.0(2) yes
F2 . P1 . F6 . 92.15(18) yes
F3 . P1 . F6 . 88.61(15) yes
F4 . P1 . F6 . 91.54(15) yes
F5 . P1 . F6 . 179.06(19) yes
F13 2_566 P2 . F15 2_566 90.22(13) yes
F13 2_566 P2 . F11 2_566 89.70(12) yes
F15 2_566 P2 . F11 2_566 90.54(12) yes
F13 2_566 P2 . F11 . 90.30(12) yes
F15 2_566 P2 . F11 . 89.46(12) yes
F11 2_566 P2 . F11 . 179.993 yes
F13 2_566 P2 . F13 . 179.993 yes
F15 2_566 P2 . F13 . 89.78(13) yes
F11 2_566 P2 . F13 . 90.30(12) yes
F11 . P2 . F13 . 89.70(12) yes
F13 2_566 P2 . F15 . 89.78(13) yes
F15 2_566 P2 . F15 . 179.993 yes
F11 2_566 P2 . F15 . 89.46(12) yes
F11 . P2 . F15 . 90.54(12) yes
F13 . P2 . F15 . 90.22(13) yes
F23 2_656 P3 . F21 2_656 84.3(4) yes
F21 2_656 P3 . F33 2_656 97.3(4) yes
F23 2_656 P3 . F25 2_656 85.4(6) yes
F21 2_656 P3 . F25 2_656 96.0(6) yes
F33 2_656 P3 . F25 2_656 122.3(6) yes
F23 2_656 P3 . F21 . 95.7(4) yes
F21 2_656 P3 . F21 . 179.993 yes
F33 2_656 P3 . F21 . 82.7(4) yes
F25 2_656 P3 . F21 . 84.0(6) yes
F31 2_656 P3 . F21 . 154.0(8) yes
F23 2_656 P3 . F23 . 179.993 yes
F21 2_656 P3 . F23 . 95.7(4) yes
F25 2_656 P3 . F23 . 94.6(6) yes
F23 2_656 P3 . F25 . 94.6(6) yes
F21 2_656 P3 . F25 . 84.0(6) yes
F25 2_656 P3 . F25 . 179.993 yes
F31 2_656 P3 . F25 . 81.7(10) yes
F21 . P3 . F23 . 84.3(4) yes
F21 . P3 . F25 . 96.0(6) yes
F23 . P3 . F25 . 85.4(6) yes
F31 . P4 . F32 . 176.3(10) yes
F31 . P4 . F33 . 91.6(7) yes
F31 . P4 . F34 . 92.8(8) yes
F31 . P4 . F35 . 87.5(8) yes
F31 . P4 . F36 . 87.9(8) yes
F32 . P4 . F33 . 86.2(6) yes
F32 . P4 . F34 . 89.6(7) yes
F33 . P4 . F34 . 174.5(8) yes
F32 . P4 . F35 . 95.4(8) yes
F33 . P4 . F35 . 87.8(6) yes
F34 . P4 . F35 . 89.1(8) yes
F32 . P4 . F36 . 89.1(8) yes
F33 . P4 . F36 . 89.3(7) yes
F34 . P4 . F36 . 94.1(8) yes
F35 . P4 . F36 . 174.5(9) yes
C31 . C52 . C53 . 126.4(6) yes
C31 . C52 . H521 . 117.1 no
C53 . C52 . H521 . 116.5 no
C31 . S10 . C54 . 90.6(5) yes
C52 . C53 . C54 . 94.9(10) yes
C52 . C53 . H531 . 132.7 no
C54 . C53 . H531 . 132.4 no
S10 . C54 . C53 . 119.9(9) yes
S10 . C54 . C55 . 121.6(11) yes
C53 . C54 . C55 . 117.5(10) yes
C54 . C55 . C56 . 171.7(17) yes
C55 . C56 . H561 . 179.2 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 . 2.060(2) yes
Ru1 . N2 . 1.975(2) yes
Ru1 . N3 . 2.073(2) yes
Ru1 . N4 . 2.067(2) yes
Ru1 . N5 . 1.974(2) yes
Ru1 . N6 . 2.069(2) yes
N1 . C1 . 1.348(4) yes
N1 . C5 . 1.376(4) yes
N2 . C6 . 1.353(3) yes
N2 . C10 . 1.353(3) yes
N3 . C11 . 1.372(3) yes
N3 . C15 . 1.342(4) yes
N4 . C16 . 1.337(4) yes
N4 . C20 . 1.380(3) yes
N5 . C21 . 1.356(3) yes
N5 . C25 . 1.353(4) yes
N6 . C26 . 1.368(4) yes
N6 . C30 . 1.351(3) yes
N7 . C44 . 1.133(5) yes
C1 . C2 . 1.389(4) yes
C1 . H11 . 0.938 no
C2 . C3 . 1.388(5) yes
C2 . H21 . 0.935 no
C3 . C4 . 1.381(5) yes
C3 . H31 . 0.933 no
C4 . C5 . 1.380(4) yes
C4 . H41 . 0.935 no
C5 . C6 . 1.483(4) yes
C6 . C7 . 1.378(4) yes
C7 . C8 . 1.400(4) yes
C7 . H71 . 0.930 no
C8 . C9 . 1.390(4) yes
C8 . C31 . 1.441(4) yes
C9 . C10 . 1.381(4) yes
C9 . H91 . 0.941 no
C10 . C11 . 1.473(4) yes
C11 . C12 . 1.387(4) yes
C12 . C13 . 1.384(4) yes
C12 . H121 . 0.943 no
C13 . C14 . 1.372(4) yes
C13 . H131 . 0.945 no
C14 . C15 . 1.385(4) yes
C14 . H141 . 0.931 no
C15 . H151 . 0.934 no
C16 . C17 . 1.386(4) yes
C16 . H161 . 0.934 no
C17 . C18 . 1.375(4) yes
C17 . H171 . 0.944 no
C18 . C19 . 1.380(4) yes
C18 . H181 . 0.939 no
C19 . C20 . 1.386(4) yes
C19 . H191 . 0.936 no
C20 . C21 . 1.460(4) yes
C21 . C22 . 1.385(4) yes
C22 . C23 . 1.399(4) yes
C22 . H221 . 0.942 no
C23 . C24 . 1.403(4) yes
C23 . C37 . 1.465(4) yes
C24 . C25 . 1.380(4) yes
C24 . H241 . 0.938 no
C25 . C26 . 1.479(4) yes
C26 . C27 . 1.388(4) yes
C27 . C28 . 1.380(5) yes
C27 . H271 . 0.927 no
C28 . C29 . 1.360(5) yes
C28 . H281 . 0.940 no
C29 . C30 . 1.390(4) yes
C29 . H291 . 0.941 no
C30 . H301 . 0.950 no
C31 . S1 . 1.668(3) yes
C31 . C32 . 1.299(4) yes
C31 . C52 . 1.345(3) yes
C31 . S10 . 1.546(3) yes
S1 . C34 . 1.725(4) yes
C32 . C33 . 1.374(4) yes
C32 . H321 . 0.952 no
C33 . C34 . 1.353(5) yes
C33 . H331 . 0.960 no
C34 . C35 . 1.480(5) yes
C35 . C36 . 1.137(6) yes
C36 . H361 . 0.960 no
C37 . C38 . 1.392(4) yes
C37 . S2 . 1.712(3) yes
C38 . C39 . 1.374(4) yes
C38 . H381 . 0.929 no
C39 . C40 . 1.350(5) yes
C39 . H391 . 0.948 no
C40 . C41 . 1.465(5) yes
C40 . S2 . 1.724(3) yes
C41 . C42 . 1.097(5) yes
C42 . H421 . 0.960 no
C43 . C44 . 1.426(6) yes
C43 . H431 . 0.967 no
C43 . H432 . 0.974 no
C43 . H433 . 0.978 no
P1 . F1 . 1.578(2) yes
P1 . F2 . 1.568(2) yes
P1 . F3 . 1.585(2) yes
P1 . F4 . 1.591(2) yes
P1 . F5 . 1.584(2) yes
P1 . F6 . 1.562(3) yes
P2 . F13 2_566 1.604(2) yes
P2 . F15 2_566 1.597(2) yes
P2 . F11 2_566 1.5839(19) yes
P2 . F11 . 1.5839(19) yes
P2 . F13 . 1.604(2) yes
P2 . F15 . 1.597(2) yes
P3 . F23 2_656 1.581(6) yes
P3 . F21 2_656 1.574(6) yes
P3 . F33 2_656 1.564(7) yes
P3 . F25 2_656 1.559(11) yes
P3 . F21 . 1.574(6) yes
P3 . F23 . 1.581(6) yes
P3 . F25 . 1.559(11) yes
P3 . F33 . 1.564(7) yes
P4 . P4 2_656 1.986(17) yes
P4 . F31 . 1.567(12) yes
P4 . F32 . 1.533(10) yes
P4 . F33 . 1.562(9) yes
P4 . F34 . 1.554(11) yes
P4 . F35 . 1.534(11) yes
P4 . F36 . 1.586(11) yes
C52 . C53 . 1.394(8) yes
C52 . H521 . 0.960 no
S10 . C54 . 1.724(9) yes
C53 . C54 . 1.359(9) yes
C53 . H531 . 0.960 no
C54 . C55 . 1.489(9) yes
C55 . C56 . 1.193(9) yes
C56 . H561 . 0.960 no
