#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:46:19 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703515.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_7703515
loop_
_publ_author_name
'Labra-Vázquez, Pablo'
'Bocé, Mathilde'
'Tassé, Marine'
'Mallet-Ladeira, Sonia'
'Lacroix, Pascal G.'
'Farfán, Norberto'
'Malfant, Isabelle'
_publ_section_title
;
 Chemical and photochemical behavior of ruthenium nitrosyl complexes with
 terpyridine ligands in aqueous media.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3138
_journal_page_last               3154
_journal_paper_doi               10.1039/c9dt04832d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C19 H13 Cl2 N4 O Ru S,F6 P, C2 H3 N, 0.25(H2 O)'
_chemical_formula_sum            'C21 H16 Cl2 F6 N5 O1.25 P Ru S'
_chemical_formula_weight         707.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                104.9716(16)
_cell_angle_beta                 96.3207(16)
_cell_angle_gamma                97.3251(17)
_cell_formula_units_Z            4
_cell_length_a                   13.3561(5)
_cell_length_b                   14.1266(5)
_cell_length_c                   14.3152(5)
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    113
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.31
_cell_volume                     2558.96(16)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_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  0.034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61829
_diffrn_reflns_theta_full        27.748
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         1.489
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.16
_refine_diff_density_min         -2.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0407
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         11323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.0019264
_refine_ls_shift/su_mean         0.0000497
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method = Chebychev polynomial, (Carruthers & Watkin, 1979) 
 W = 1.0/[A[0]*T[0]'(X)+A[1]*T[1]'(X) ... +A[NP-1]*T[NP-1]'(X)] 
 0.202 0.267 0.861E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0622
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0410
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                11632
_reflns_number_total             12669
_reflns_threshold_expression     I>2.0σ(I)
_oxford_refine_ls_r_factor_ref   0.0335
_oxford_reflns_number_all        12668
_cod_data_source_file            c9dt04832d2.cif
_cod_data_source_block           trans-3b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703513--7703518.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C21 H16 Cl2 F6 N5 O1.25 P1 Ru1 S1'
_cod_database_code               7703515
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)
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 0.774263(15) 0.926793(15) 0.145707(15) 0.0119 1.0000 Uani . . . . . .
Ru2 Ru 0.677474(15) 0.779939(14) 0.575194(15) 0.0114 1.0000 Uani . . . . . .
P1 P 0.36455(7) 0.71270(7) 0.09137(8) 0.0329 1.0000 Uani . . . . . .
P2 P 0.71024(6) 0.40840(6) 0.36741(6) 0.0234 1.0000 Uani . . . . . .
Cl2 Cl 0.80584(5) 0.98953(5) 0.31852(5) 0.0168 1.0000 Uani . . . . . .
Cl1 Cl 0.74876(5) 0.87964(5) -0.02477(5) 0.0197 1.0000 Uani . . . . . .
Cl21 Cl 0.66831(5) 0.77067(5) 0.40695(5) 0.0196 1.0000 Uani . . . . . .
Cl22 Cl 0.70198(5) 0.80883(5) 0.74565(5) 0.0201 1.0000 Uani . . . . . .
S1 S 1.13233(8) 1.35810(8) 0.13872(11) 0.0304 0.7000 Uani . . . . . .
S21 S 1.07434(8) 1.20241(8) 0.63769(7) 0.0131 0.6000 Uani . . . . . .
C1 C 0.5564(2) 0.9754(2) 0.1366(2) 0.0181 1.0000 Uani . . . . . .
C3 C 0.5139(2) 1.1338(2) 0.1338(2) 0.0226 1.0000 Uani . . . . . .
C4 C 0.6165(2) 1.1681(2) 0.1373(2) 0.0204 1.0000 Uani . . . . . .
C5 C 0.6863(2) 1.1042(2) 0.14085(19) 0.0157 1.0000 Uani . . . . . .
C6 C 0.7969(2) 1.1323(2) 0.14174(19) 0.0155 1.0000 Uani . . . . . .
C7 C 0.8469(2) 1.2237(2) 0.1403(2) 0.0174 1.0000 Uani . . . . . .
C8 C 0.9527(2) 1.23754(19) 0.13871(19) 0.0167 1.0000 Uani . . . . . .
C9 C 1.0052(2) 1.15721(19) 0.13935(19) 0.0158 1.0000 Uani . . . . . .
C10 C 0.95138(19) 1.06750(19) 0.14084(19) 0.0140 1.0000 Uani . . . . . .
C11 C 0.99260(19) 0.97519(19) 0.13885(19) 0.0142 1.0000 Uani . . . . . .
C12 C 1.0946(2) 0.9668(2) 0.1335(2) 0.0182 1.0000 Uani . . . . . .
C13 C 1.1251(2) 0.8751(2) 0.1264(2) 0.0216 1.0000 Uani . . . . . .
C14 C 1.0530(2) 0.7946(2) 0.1243(2) 0.0209 1.0000 Uani . . . . . .
C15 C 0.9527(2) 0.8072(2) 0.1312(2) 0.0175 1.0000 Uani . . . . . .
C16 C 1.0049(2) 1.3328(2) 0.1347(2) 0.0216 1.0000 Uani . . . . . .
C18 C 1.0350(4) 1.4944(3) 0.1203(3) 0.0459 1.0000 Uani . . . . . .
C19 C 1.1297(3) 1.4730(3) 0.1294(3) 0.0483 1.0000 Uani . . . . . .
C21 C 0.4695(2) 0.8456(2) 0.5903(2) 0.0161 1.0000 Uani . . . . . .
C22 C 0.4035(2) 0.9146(2) 0.6068(2) 0.0181 1.0000 Uani . . . . . .
C23 C 0.4417(2) 1.0144(2) 0.6246(2) 0.0187 1.0000 Uani . . . . . .
C24 C 0.5451(2) 1.04365(19) 0.6251(2) 0.0160 1.0000 Uani . . . . . .
C25 C 0.60762(19) 0.97188(19) 0.60772(19) 0.0133 1.0000 Uani . . . . . .
C26 C 0.71866(19) 0.99377(19) 0.60796(19) 0.0136 1.0000 Uani . . . . . .
C27 C 0.7758(2) 1.08555(19) 0.61791(19) 0.0150 1.0000 Uani . . . . . .
C28 C 0.8822(2) 1.09314(19) 0.61824(19) 0.0152 1.0000 Uani . . . . . .
C29 C 0.9267(2) 1.0064(2) 0.60875(19) 0.0152 1.0000 Uani . . . . . .
C30 C 0.86557(19) 0.91692(19) 0.59942(18) 0.0134 1.0000 Uani . . . . . .
C31 C 0.89869(19) 0.81958(19) 0.59303(18) 0.0136 1.0000 Uani . . . . . .
C32 C 1.0002(2) 0.8065(2) 0.6026(2) 0.0181 1.0000 Uani . . . . . .
C33 C 1.0239(2) 0.7131(2) 0.5992(2) 0.0226 1.0000 Uani . . . . . .
C34 C 0.9457(2) 0.6353(2) 0.5859(2) 0.0225 1.0000 Uani . . . . . .
C35 C 0.8450(2) 0.6512(2) 0.5757(2) 0.0189 1.0000 Uani . . . . . .
C36 C 0.9448(2) 1.1888(2) 0.6301(2) 0.0192 1.0000 Uani . . . . . .
C38 C 1.0006(3) 1.3605(3) 0.6527(3) 0.0397 1.0000 Uani . . . . . .
C39 C 1.0873(3) 1.3213(3) 0.6509(2) 0.0321 1.0000 Uani . . . . . .
C41 C 0.7214(3) 0.5602(3) 0.1187(3) 0.0439 1.0000 Uani . . . . . .
C42 C 0.6216(4) 0.5220(4) 0.1378(4) 0.0558 1.0000 Uani . . . . . .
C43 C 0.5988(8) 0.6169(7) -0.1469(8) 0.0550 0.5000 Uani . . . . . .
C44 C 0.6221(7) 0.5572(6) -0.2392(8) 0.0496 0.5000 Uani . . . . . .
C46 C 0.5807(9) 0.4416(8) -0.3054(6) 0.0529 0.5000 Uani . . . . . .
C47 C 0.6184(5) 0.3512(5) -0.3479(5) 0.0265 0.5000 Uani . . . . . .
N1 N 0.70426(18) 0.81591(19) 0.15776(18) 0.0206 1.0000 Uani . . . . . .
N2 N 0.65620(17) 1.00858(17) 0.14141(16) 0.0151 1.0000 Uani . . . . . .
N3 N 0.84977(16) 1.05703(16) 0.14182(16) 0.0139 1.0000 Uani . . . . . .
N4 N 0.92259(16) 0.89596(16) 0.13964(16) 0.0138 1.0000 Uani . . . . . .
N21 N 0.59975(19) 0.66354(18) 0.5479(2) 0.0231 1.0000 Uani . . . . . .
N22 N 0.56932(16) 0.87327(16) 0.59051(16) 0.0134 1.0000 Uani . . . . . .
N23 N 0.76431(16) 0.91282(16) 0.59826(16) 0.0130 1.0000 Uani . . . . . .
N24 N 0.82206(17) 0.74169(16) 0.57915(16) 0.0141 1.0000 Uani . . . . . .
N40 N 0.7996(3) 0.5926(3) 0.1047(3) 0.0522 1.0000 Uani . . . . . .
N45 N 0.6428(8) 0.5103(7) -0.3091(7) 0.0689 0.5000 Uani . . . . . .
N48 N 0.6449(3) 0.2824(2) -0.3814(2) 0.0455 0.5000 Uani . . . . . .
O48 O 0.6449(3) 0.2824(2) -0.3814(2) 0.0455 0.5000 Uani . . . . . .
O1 O 0.65711(19) 0.75167(19) 0.1738(2) 0.0372 1.0000 Uani . . . . . .
O21 O 0.5483(2) 0.58938(19) 0.5250(3) 0.0611 1.0000 Uani . . . . . .
F1 F 0.35112(18) 0.82264(17) 0.0867(2) 0.0571 1.0000 Uani . . . . . .
F2 F 0.44075(18) 0.7570(2) 0.19147(19) 0.0526 1.0000 Uani . . . . . .
F3 F 0.46014(17) 0.71967(17) 0.03324(18) 0.0417 1.0000 Uani . . . . . .
F4 F 0.3771(2) 0.60258(17) 0.0932(2) 0.0490 1.0000 Uani . . . . . .
F5 F 0.2898(2) 0.6698(2) -0.0099(2) 0.0625 1.0000 Uani . . . . . .
F6 F 0.26945(18) 0.7072(2) 0.1496(2) 0.0572 1.0000 Uani . . . . . .
F7 F 0.69372(17) 0.52072(14) 0.37826(16) 0.0358 1.0000 Uani . . . . . .
F8 F 0.6805(2) 0.4178(2) 0.47383(19) 0.0588 1.0000 Uani . . . . . .
F9 F 0.82708(17) 0.44702(16) 0.4135(2) 0.0585 1.0000 Uani . . . . . .
F10 F 0.72730(15) 0.29562(14) 0.35584(18) 0.0385 1.0000 Uani . . . . . .
F11 F 0.7388(2) 0.40050(18) 0.2610(2) 0.0570 1.0000 Uani . . . . . .
F12 F 0.59342(16) 0.36963(17) 0.3216(2) 0.0484 1.0000 Uani . . . . . .
S22 S 0.89700(14) 1.29536(13) 0.64246(14) 0.0238 0.4000 Uani . . . . . .
S2 S 0.9522(2) 1.41341(18) 0.1103(3) 0.0359 0.3000 Uani . . . . . .
C2 C 0.4834(2) 1.0365(2) 0.1328(2) 0.0213 1.0000 Uani . . . . . .
C170 C 1.13538(8) 1.37542(8) 0.18058(11) 0.0304 0.3000 Uani . . . . . .
C17 C 0.9646(2) 1.42829(18) 0.1500(3) 0.0359 0.7000 Uani . . . . . .
C137 C 1.04483(8) 1.22817(8) 0.64159(7) 0.0131 0.4000 Uani . . . . . .
C37 C 0.92691(14) 1.26964(13) 0.64049(14) 0.0238 0.6000 Uani . . . . . .
H11 H 0.5365 0.9082 0.1354 0.0230 1.0000 Uiso R . . . . .
H31 H 0.4659 1.1770 0.1315 0.0274 1.0000 Uiso R . . . . .
H41 H 0.6374 1.2326 0.1369 0.0249 1.0000 Uiso R . . . . .
H71 H 0.8113 1.2770 0.1402 0.0212 1.0000 Uiso R . . . . .
H91 H 1.0750 1.1644 0.1389 0.0190 1.0000 Uiso R . . . . .
H121 H 1.1432 1.0229 0.1346 0.0223 1.0000 Uiso R . . . . .
H131 H 1.1938 0.8671 0.1223 0.0263 1.0000 Uiso R . . . . .
H141 H 1.0710 0.7330 0.1182 0.0254 1.0000 Uiso R . . . . .
H151 H 0.9048 0.7525 0.1293 0.0209 1.0000 Uiso R . . . . .
H211 H 0.4434 0.7780 0.5802 0.0198 1.0000 Uiso R . . . . .
H221 H 0.3347 0.8926 0.6067 0.0223 1.0000 Uiso R . . . . .
H231 H 0.3993 1.0615 0.6360 0.0232 1.0000 Uiso R . . . . .
H241 H 0.5720 1.1103 0.6384 0.0198 1.0000 Uiso R . . . . .
H271 H 0.7446 1.1417 0.6247 0.0179 1.0000 Uiso R . . . . .
H291 H 0.9976 1.0103 0.6101 0.0190 1.0000 Uiso R . . . . .
H321 H 1.0518 0.8600 0.6118 0.0220 1.0000 Uiso R . . . . .
H331 H 1.0911 0.7038 0.6065 0.0268 1.0000 Uiso R . . . . .
H341 H 0.9593 0.5728 0.5829 0.0273 1.0000 Uiso R . . . . .
H351 H 0.7916 0.5974 0.5667 0.0225 1.0000 Uiso R . . . . .
H422 H 0.6087 0.4502 0.1124 0.0873 1.0000 Uiso R . . . . .
H421 H 0.6207 0.5416 0.2088 0.0872 1.0000 Uiso R . . . . .
H423 H 0.5710 0.5517 0.1052 0.0874 1.0000 Uiso R . . . . .
H432 H 0.6384 0.6824 -0.1304 0.0841 0.5000 Uiso R . . . . .
H433 H 0.6156 0.5872 -0.0946 0.0840 0.5000 Uiso R . . . . .
H431 H 0.5277 0.6223 -0.1526 0.0841 0.5000 Uiso R . . . . .
H461 H 0.6248 0.4779 -0.2483 0.0760 0.5000 Uiso R . . . . .
H463 H 0.5867 0.4790 -0.3521 0.0841 0.5000 Uiso R . . . . .
H462 H 0.5115 0.4269 -0.2952 0.0781 0.5000 Uiso R . . . . .
H21 H 0.4146 1.0101 0.1290 0.0264 1.0000 Uiso R . . . . .
H1371 H 1.0903 1.1831 0.6411 0.0152 0.4000 Uiso . . . . . .
H381 H 0.9900 1.4271 0.6599 0.0482 0.6000 Uiso R . . . . .
H382 H 1.0037 1.4297 0.6607 0.0482 0.4000 Uiso R . . . . .
H391 H 1.1563 1.3504 0.6550 0.0385 0.4000 Uiso R . . . . .
H392 H 1.1522 1.3606 0.6570 0.0385 0.6000 Uiso R . . . . .
H371 H 0.8568 1.2773 0.6412 0.0284 0.6000 Uiso . . . . . .
H171 H 0.9035 1.4424 0.1754 0.0436 0.7000 Uiso . . . . . .
H201 H 1.1867 1.3538 0.2177 0.0367 0.3000 Uiso . . . . . .
H191 H 1.1866 1.5070 0.1103 0.0570 0.3000 Uiso R . . . . .
H192 H 1.1892 1.5183 0.1305 0.0570 0.7000 Uiso R . . . . .
H181 H 1.0168 1.5476 0.0964 0.0547 0.7000 Uiso R . . . . .
H182 H 1.0224 1.5590 0.1200 0.0547 0.3000 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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 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'
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'
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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
Cl2 . Ru1 . Cl1 . 174.80(3) yes
Cl2 . Ru1 . N1 . 89.42(8) yes
Cl1 . Ru1 . N1 . 95.67(8) yes
Cl2 . Ru1 . N2 . 89.64(6) yes
Cl1 . Ru1 . N2 . 88.51(6) yes
N1 . Ru1 . N2 . 98.99(10) yes
Cl2 . Ru1 . N3 . 86.73(7) yes
Cl1 . Ru1 . N3 . 88.14(7) yes
N1 . Ru1 . N3 . 175.59(10) yes
N2 . Ru1 . N3 . 78.84(9) yes
Cl2 . Ru1 . N4 . 92.35(6) yes
Cl1 . Ru1 . N4 . 87.46(6) yes
N1 . Ru1 . N4 . 104.09(10) yes
N2 . Ru1 . N4 . 156.85(9) yes
N3 . Ru1 . N4 . 78.26(9) yes
Cl21 . Ru2 . Cl22 . 172.35(3) yes
Cl21 . Ru2 . N21 . 91.07(9) yes
Cl22 . Ru2 . N21 . 96.55(9) yes
Cl21 . Ru2 . N22 . 90.93(6) yes
Cl22 . Ru2 . N22 . 88.27(6) yes
N21 . Ru2 . N22 . 101.01(10) yes
Cl21 . Ru2 . N23 . 85.69(7) yes
Cl22 . Ru2 . N23 . 86.69(7) yes
N21 . Ru2 . N23 . 176.71(11) yes
N22 . Ru2 . N23 . 78.48(9) yes
Cl21 . Ru2 . N24 . 91.17(6) yes
Cl22 . Ru2 . N24 . 86.63(6) yes
N21 . Ru2 . N24 . 101.86(10) yes
N22 . Ru2 . N24 . 156.99(9) yes
N23 . Ru2 . N24 . 78.84(9) yes
F1 . P1 . F2 . 90.51(16) yes
F1 . P1 . F3 . 88.72(13) yes
F2 . P1 . F3 . 89.02(13) yes
F1 . P1 . F4 . 178.63(17) yes
F2 . P1 . F4 . 90.75(15) yes
F3 . P1 . F4 . 90.77(14) yes
F1 . P1 . F5 . 88.79(16) yes
F2 . P1 . F5 . 178.78(16) yes
F3 . P1 . F5 . 89.96(16) yes
F4 . P1 . F5 . 89.93(14) yes
F1 . P1 . F6 . 90.60(13) yes
F2 . P1 . F6 . 90.76(16) yes
F3 . P1 . F6 . 179.29(14) yes
F4 . P1 . F6 . 89.92(14) yes
F5 . P1 . F6 . 90.26(17) yes
F7 . P2 . F8 . 89.24(13) yes
F7 . P2 . F9 . 89.54(12) yes
F8 . P2 . F9 . 90.26(17) yes
F7 . P2 . F10 . 179.56(13) yes
F8 . P2 . F10 . 91.18(14) yes
F9 . P2 . F10 . 90.34(12) yes
F7 . P2 . F11 . 89.84(13) yes
F8 . P2 . F11 . 178.98(15) yes
F9 . P2 . F11 . 90.17(17) yes
F10 . P2 . F11 . 89.74(13) yes
F7 . P2 . F12 . 90.56(12) yes
F8 . P2 . F12 . 89.57(16) yes
F9 . P2 . F12 . 179.80(17) yes
F10 . P2 . F12 . 89.57(12) yes
F11 . P2 . F12 . 90.01(16) yes
C16 . S1 . C19 . 93.59(19) yes
C36 . S21 . C39 . 93.59(17) yes
N2 . C1 . C2 . 121.7(3) yes
N2 . C1 . H11 . 118.1 no
C2 . C1 . H11 . 120.3 no
C4 . C3 . C2 . 119.4(3) yes
C4 . C3 . H31 . 119.6 no
C2 . C3 . H31 . 121.0 no
C3 . C4 . C5 . 119.2(3) yes
C3 . C4 . H41 . 119.9 no
C5 . C4 . H41 . 120.9 no
C4 . C5 . C6 . 123.6(2) yes
C4 . C5 . N2 . 121.4(2) yes
C6 . C5 . N2 . 115.0(2) yes
C5 . C6 . C7 . 126.7(2) yes
C5 . C6 . N3 . 113.3(2) yes
C7 . C6 . N3 . 119.9(2) yes
C6 . C7 . C8 . 119.7(2) yes
C6 . C7 . H71 . 121.1 no
C8 . C7 . H71 . 119.2 no
C7 . C8 . C9 . 118.6(2) yes
C7 . C8 . C16 . 119.7(3) yes
C9 . C8 . C16 . 121.6(3) yes
C8 . C9 . C10 . 119.2(2) yes
C8 . C9 . H91 . 120.5 no
C10 . C9 . H91 . 120.3 no
C9 . C10 . C11 . 126.8(2) yes
C9 . C10 . N3 . 120.3(2) yes
C11 . C10 . N3 . 112.8(2) yes
C10 . C11 . C12 . 123.3(2) yes
C10 . C11 . N4 . 115.2(2) yes
C12 . C11 . N4 . 121.5(2) yes
C11 . C12 . C13 . 119.0(3) yes
C11 . C12 . H121 . 120.9 no
C13 . C12 . H121 . 120.1 no
C12 . C13 . C14 . 119.0(3) yes
C12 . C13 . H131 . 120.8 no
C14 . C13 . H131 . 120.1 no
C13 . C14 . C15 . 119.7(3) yes
C13 . C14 . H141 . 120.6 no
C15 . C14 . H141 . 119.7 no
C14 . C15 . N4 . 121.8(3) yes
C14 . C15 . H151 . 118.9 no
N4 . C15 . H151 . 119.3 no
C8 . C16 . S1 . 123.0(2) yes
C8 . C16 . S2 . 124.6(3) yes
S1 . C16 . S2 . 111.76(19) yes
C8 . C16 . C170 . 122.5(2) yes
S2 . C16 . C170 . 111.92(19) yes
C8 . C16 . C17 . 127.7(3) yes
S1 . C16 . C17 . 107.86(19) yes
C170 . C16 . C17 . 101.18(19) yes
C19 . C18 . S2 . 116.5(3) yes
C19 . C18 . C17 . 112.3(3) yes
C19 . C18 . H181 . 123.9 no
S2 . C18 . H181 . 115.4 no
C17 . C18 . H181 . 123.7 no
C19 . C18 . H182 . 121.8 no
S2 . C18 . H182 . 121.6 no
C17 . C18 . H182 . 121.4 no
C18 . C19 . S1 . 112.7(3) yes
C18 . C19 . C170 . 111.1(3) yes
C18 . C19 . H191 . 124.7 no
S1 . C19 . H191 . 119.3 no
C170 . C19 . H191 . 124.2 no
C18 . C19 . H192 . 123.9 no
S1 . C19 . H192 . 123.5 no
C170 . C19 . H192 . 121.4 no
C22 . C21 . N22 . 121.6(2) yes
C22 . C21 . H211 . 118.9 no
N22 . C21 . H211 . 119.5 no
C21 . C22 . C23 . 119.3(2) yes
C21 . C22 . H221 . 119.1 no
C23 . C22 . H221 . 121.6 no
C22 . C23 . C24 . 119.5(2) yes
C22 . C23 . H231 . 120.8 no
C24 . C23 . H231 . 119.7 no
C23 . C24 . C25 . 119.0(2) yes
C23 . C24 . H241 . 120.4 no
C25 . C24 . H241 . 120.6 no
C24 . C25 . C26 . 124.0(2) yes
C24 . C25 . N22 . 121.2(2) yes
C26 . C25 . N22 . 114.7(2) yes
C25 . C26 . C27 . 126.8(2) yes
C25 . C26 . N23 . 113.0(2) yes
C27 . C26 . N23 . 120.2(2) yes
C26 . C27 . C28 . 119.2(2) yes
C26 . C27 . H271 . 120.5 no
C28 . C27 . H271 . 120.3 no
C27 . C28 . C29 . 118.6(2) yes
C27 . C28 . C36 . 120.6(2) yes
C29 . C28 . C36 . 120.8(2) yes
C28 . C29 . C30 . 119.5(2) yes
C28 . C29 . H291 . 119.8 no
C30 . C29 . H291 . 120.7 no
C29 . C30 . C31 . 127.2(2) yes
C29 . C30 . N23 . 120.0(2) yes
C31 . C30 . N23 . 112.8(2) yes
C30 . C31 . C32 . 123.7(2) yes
C30 . C31 . N24 . 115.4(2) yes
C32 . C31 . N24 . 120.9(2) yes
C31 . C32 . C33 . 119.5(3) yes
C31 . C32 . H321 . 120.2 no
C33 . C32 . H321 . 120.3 no
C32 . C33 . C34 . 118.9(3) yes
C32 . C33 . H331 . 120.2 no
C34 . C33 . H331 . 120.9 no
C33 . C34 . C35 . 119.9(3) yes
C33 . C34 . H341 . 120.6 no
C35 . C34 . H341 . 119.5 no
C34 . C35 . N24 . 121.2(3) yes
C34 . C35 . H351 . 119.5 no
N24 . C35 . H351 . 119.3 no
C28 . C36 . S21 . 122.1(2) yes
C28 . C36 . S22 . 123.4(2) yes
S21 . C36 . S22 . 114.45(17) yes
C28 . C36 . C137 . 138.9(3) yes
S22 . C36 . C137 . 97.56(17) yes
C28 . C36 . C37 . 133.7(3) yes
S21 . C36 . C37 . 104.1(2) yes
C137 . C36 . C37 . 87.25(19) yes
C39 . C38 . S22 . 121.1(3) yes
C39 . C38 . C37 . 99.2(3) yes
C39 . C38 . H381 . 130.3 no
S22 . C38 . H381 . 108.6 no
C37 . C38 . H381 . 130.4 no
C39 . C38 . H382 . 119.5 no
S22 . C38 . H382 . 119.4 no
C37 . C38 . H382 . 141.3 no
C38 . C39 . S21 . 115.9(3) yes
C38 . C39 . C137 . 97.0(3) yes
C38 . C39 . H391 . 131.7 no
S21 . C39 . H391 . 112.4 no
C137 . C39 . H391 . 131.4 no
C38 . C39 . H392 . 122.2 no
S21 . C39 . H392 . 121.9 no
C137 . C39 . H392 . 140.8 no
C42 . C41 . N40 . 178.3(5) yes
C41 . C42 . H422 . 109.3 no
C41 . C42 . H421 . 108.8 no
H422 . C42 . H421 . 110.4 no
C41 . C42 . H423 . 107.6 no
H422 . C42 . H423 . 110.8 no
H421 . C42 . H423 . 109.9 no
C44 . C43 . H432 . 109.5 no
C44 . C43 . H433 . 110.6 no
H432 . C43 . H433 . 108.4 no
C44 . C43 . H431 . 110.2 no
H432 . C43 . H431 . 109.1 no
H433 . C43 . H431 . 109.0 no
C43 . C44 . N45 . 177.8(10) yes
C47 . C46 . H461 . 109.3 no
C47 . C46 . H463 . 104.4 no
H461 . C46 . H463 . 107.0 no
C47 . C46 . H462 . 110.3 no
H461 . C46 . H462 . 113.5 no
H463 . C46 . H462 . 111.9 no
C46 . C47 . N48 . 178.5(8) yes
C46 . C47 . O48 . 178.5(8) yes
Ru1 . N1 . O1 . 172.9(3) yes
C5 . N2 . Ru1 . 114.37(17) yes
C5 . N2 . C1 . 119.1(2) yes
Ru1 . N2 . C1 . 126.50(19) yes
C6 . N3 . C10 . 122.2(2) yes
C6 . N3 . Ru1 . 118.40(17) yes
C10 . N3 . Ru1 . 119.39(17) yes
Ru1 . N4 . C11 . 114.20(17) yes
Ru1 . N4 . C15 . 126.75(18) yes
C11 . N4 . C15 . 118.9(2) yes
Ru2 . N21 . O21 . 175.9(3) yes
C25 . N22 . Ru2 . 114.75(16) yes
C25 . N22 . C21 . 119.4(2) yes
Ru2 . N22 . C21 . 125.70(18) yes
C26 . N23 . C30 . 122.6(2) yes
C26 . N23 . Ru2 . 118.83(17) yes
C30 . N23 . Ru2 . 118.51(17) yes
C31 . N24 . Ru2 . 114.22(16) yes
C31 . N24 . C35 . 119.5(2) yes
Ru2 . N24 . C35 . 126.09(19) yes
C36 . S22 . C38 . 94.9(2) yes
C16 . S2 . C18 . 104.0(3) yes
C1 . C2 . C3 . 119.3(3) yes
C1 . C2 . H21 . 118.8 no
C3 . C2 . H21 . 122.0 no
C19 . C170 . C16 . 88.92(18) yes
C19 . C170 . H201 . 135.7 no
C16 . C170 . H201 . 135.4 no
C16 . C17 . C18 . 106.8(3) yes
C16 . C17 . H171 . 126.6 no
C18 . C17 . H171 . 126.6 no
C36 . C137 . C39 . 129.3(2) yes
C36 . C137 . H1371 . 115.2 no
C39 . C137 . H1371 . 115.5 no
C38 . C37 . C36 . 127.1(3) yes
C38 . C37 . H371 . 116.7 no
C36 . C37 . H371 . 116.3 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 . Cl2 . 2.3718(7) yes
Ru1 . Cl1 . 2.3312(7) yes
Ru1 . N1 . 1.777(2) yes
Ru1 . N2 . 2.075(2) yes
Ru1 . N3 . 1.999(2) yes
Ru1 . N4 . 2.088(2) yes
Ru2 . Cl21 . 2.3666(7) yes
Ru2 . Cl22 . 2.3459(7) yes
Ru2 . N21 . 1.754(2) yes
Ru2 . N22 . 2.069(2) yes
Ru2 . N23 . 2.005(2) yes
Ru2 . N24 . 2.069(2) yes
P1 . F1 . 1.603(2) yes
P1 . F2 . 1.592(3) yes
P1 . F3 . 1.605(2) yes
P1 . F4 . 1.592(2) yes
P1 . F5 . 1.593(3) yes
P1 . F6 . 1.599(3) yes
P2 . F7 . 1.600(2) yes
P2 . F8 . 1.593(3) yes
P2 . F9 . 1.593(2) yes
P2 . F10 . 1.607(2) yes
P2 . F11 . 1.591(3) yes
P2 . F12 . 1.592(2) yes
S1 . C16 . 1.685(3) yes
S1 . C19 . 1.667(4) yes
S21 . C36 . 1.705(3) yes
S21 . C39 . 1.625(4) yes
C1 . N2 . 1.344(3) yes
C1 . C2 . 1.388(4) yes
C1 . H11 . 0.947 no
C3 . C4 . 1.385(4) yes
C3 . C2 . 1.378(4) yes
C3 . H31 . 0.944 no
C4 . C5 . 1.382(4) yes
C4 . H41 . 0.920 no
C5 . C6 . 1.477(4) yes
C5 . N2 . 1.362(3) yes
C6 . C7 . 1.383(4) yes
C6 . N3 . 1.349(3) yes
C7 . C8 . 1.405(4) yes
C7 . H71 . 0.941 no
C8 . C9 . 1.410(4) yes
C8 . C16 . 1.453(4) yes
C9 . C10 . 1.382(4) yes
C9 . H91 . 0.925 no
C10 . C11 . 1.474(4) yes
C10 . N3 . 1.348(3) yes
C11 . C12 . 1.391(4) yes
C11 . N4 . 1.367(3) yes
C12 . C13 . 1.389(4) yes
C12 . H121 . 0.954 no
C13 . C14 . 1.385(4) yes
C13 . H131 . 0.945 no
C14 . C15 . 1.385(4) yes
C14 . H141 . 0.918 no
C15 . N4 . 1.345(3) yes
C15 . H151 . 0.931 no
C16 . S2 . 1.507(4) yes
C16 . C170 . 1.762(3) yes
C16 . C17 . 1.488(4) yes
C18 . C19 . 1.338(6) yes
C18 . S2 . 1.452(5) yes
C18 . C17 . 1.416(5) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C19 . C170 . 1.726(4) yes
C19 . H191 . 0.950 no
C19 . H192 . 0.950 no
C21 . C22 . 1.389(4) yes
C21 . N22 . 1.340(3) yes
C21 . H211 . 0.942 no
C22 . C23 . 1.384(4) yes
C22 . H221 . 0.931 no
C23 . C24 . 1.389(4) yes
C23 . H231 . 0.923 no
C24 . C25 . 1.385(3) yes
C24 . H241 . 0.926 no
C25 . C26 . 1.475(3) yes
C25 . N22 . 1.370(3) yes
C26 . C27 . 1.383(3) yes
C26 . N23 . 1.347(3) yes
C27 . C28 . 1.410(4) yes
C27 . H271 . 0.930 no
C28 . C29 . 1.411(4) yes
C28 . C36 . 1.454(4) yes
C29 . C30 . 1.382(4) yes
C29 . H291 . 0.938 no
C30 . C31 . 1.481(3) yes
C30 . N23 . 1.344(3) yes
C31 . C32 . 1.389(3) yes
C31 . N24 . 1.361(3) yes
C32 . C33 . 1.385(4) yes
C32 . H321 . 0.927 no
C33 . C34 . 1.375(4) yes
C33 . H331 . 0.923 no
C34 . C35 . 1.390(4) yes
C34 . H341 . 0.915 no
C35 . N24 . 1.342(3) yes
C35 . H351 . 0.946 no
C36 . S22 . 1.685(4) yes
C36 . C137 . 1.355(3) yes
C36 . C37 . 1.172(3) yes
C38 . C39 . 1.346(6) yes
C38 . S22 . 1.530(4) yes
C38 . C37 . 1.473(4) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . C137 . 1.331(3) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C41 . C42 . 1.455(6) yes
C41 . N40 . 1.146(6) yes
C42 . H422 . 0.970 no
C42 . H421 . 0.984 no
C42 . H423 . 0.977 no
C43 . C44 . 1.462(14) yes
C43 . H432 . 0.963 no
C43 . H433 . 0.967 no
C43 . H431 . 0.958 no
C44 . N45 . 1.133(13) yes
C46 . C47 . 1.444(10) yes
C46 . H461 . 0.937 no
C46 . H463 . 0.958 no
C46 . H462 . 0.957 no
C47 . N48 . 1.088(7) yes
C47 . O48 . 1.088(7) yes
N1 . O1 . 1.126(3) yes
N21 . O21 . 1.125(3) yes
C2 . H21 . 0.936 no
C170 . H201 . 0.950 no
C17 . H171 . 0.952 no
C137 . H1371 . 0.933 no
C37 . H371 . 0.958 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 . H151 . N40 . 169 0.93 2.42 3.342(5) yes
C24 . H241 . N48 1_566 163 0.93 2.60 3.493(5) yes
C24 . H241 . O48 1_566 163 0.93 2.60 3.493(5) yes
C27 . H271 . N48 1_566 172 0.93 2.54 3.467(5) yes
C27 . H271 . O48 1_566 172 0.93 2.54 3.467(5) yes
C46 . H461 . C43 . 125 0.94 2.21 2.857(5) yes
C44 . H461 . C47 . 143 1.10 1.97 2.916(5) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 4 x .
