#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/48/2014872.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014872
loop_
_publ_author_name
'Bruno, Giuseppe'
'Rotondo, Archimede'
'Tresoldi, Giuseppe'
'Nicoló, Francesco'
'Lanza, Santo'
_publ_section_title
;
 Bis(di-2-pyridyl
 sulfide-κ²N,N')(4-methylpyrimidin-2-yl
 2-pyridylmethyl sulfide-κ²N,S)ruthenium(II)
 bis(hexafluorophosphate) acetonitrile solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m169
_journal_page_last               m172
_journal_paper_doi               10.1107/S0108270105004634
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ru (C10 H8 N2 S)2 (C11 H11 N3 S)] (P F6)2 , C2 H3 N'
_chemical_formula_moiety         'C31 H27 N7 Ru S3 , 2F6 P , C2 H3 N'
_chemical_formula_sum            'C33 H30 F12 N8 P2 Ru S3'
_chemical_formula_weight         1025.84
_chemical_name_systematic
;
Bis(di-2-pyridyl sulfide-κ²N,N')(4-methylpyrimidin-2-yl
2-pyridylmethyl sulfide-κ²N,S)ruthenium(II) bis(hexafluorophosphate)
acetonitrile solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.941(16)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.685(5)
_cell_length_b                   14.183(2)
_cell_length_c                   25.264(8)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.21
_cell_measurement_theta_min      2.2
_cell_volume                     8027(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1989)'
_computing_data_reduction        'XPREPW (Bruker, 1997)'
_computing_molecular_graphics    'XPW (Bruker, 1997)'
_computing_publication_material
'PARST97 (Nardelli, 1995) and WinGX-PC (version 1.6.4.05; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            8188
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.72
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    none
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0418P)²+20.1188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                4940
_reflns_number_total             7057
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1808.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2014872
_cod_database_fobs_code          2014872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ru1 0.603182(16) 0.31438(3) 0.149985(14) 0.03261(10) Uani d . 1 . . Ru
N1 0.64974(16) 0.4389(3) 0.14460(14) 0.0345(9) Uani d . 1 . . N
C2 0.7058(2) 0.4514(4) 0.1809(2) 0.0436(12) Uani d . 1 . . C
H2 0.7218 0.4048 0.2074 0.052 Uiso calc R 1 . . H
C3 0.7398(2) 0.5287(4) 0.1805(2) 0.0519(14) Uani d . 1 . . C
H3 0.7784 0.5331 0.2056 0.062 Uiso calc R 1 . . H
C4 0.7168(3) 0.6000(4) 0.1429(2) 0.0607(15) Uani d . 1 . . C
H4 0.7395 0.6531 0.1419 0.073 Uiso calc R 1 . . H
C5 0.6591(2) 0.5909(4) 0.1067(2) 0.0515(14) Uani d . 1 . . C
H5 0.6421 0.6386 0.0812 0.062 Uiso calc R 1 . . H
C6 0.6269(2) 0.5105(3) 0.10862(18) 0.0380(11) Uani d . 1 . . C
S7 0.55488(6) 0.50384(9) 0.06003(5) 0.0447(3) Uani d . 1 . . S
C8 0.5093(2) 0.4677(3) 0.09978(18) 0.0380(11) Uani d . 1 . . C
C9 0.4560(2) 0.5155(4) 0.0899(2) 0.0510(14) Uani d . 1 . . C
H9 0.4461 0.5646 0.0641 0.061 Uiso calc R 1 . . H
C10 0.4180(2) 0.4905(4) 0.1179(2) 0.0550(14) Uani d . 1 . . C
H10 0.3816 0.5212 0.111 0.066 Uiso calc R 1 . . H
C11 0.4343(2) 0.4191(4) 0.1567(2) 0.0496(13) Uani d . 1 . . C
H11 0.4097 0.4019 0.1772 0.059 Uiso calc R 1 . . H
C12 0.4873(2) 0.3739(3) 0.16451(19) 0.0435(12) Uani d . 1 . . C
H12 0.498 0.326 0.1911 0.052 Uiso calc R 1 . . H
N13 0.52515(16) 0.3949(3) 0.13573(14) 0.0346(9) Uani d . 1 . . N
N14 0.62093(16) 0.3457(3) 0.23490(15) 0.0399(10) Uani d . 1 . . N
C15 0.6151(2) 0.4342(4) 0.2514(2) 0.0450(12) Uani d . 1 . . C
H15 0.6037 0.4808 0.2242 0.054 Uiso calc R 1 . . H
C16 0.6252(2) 0.4597(4) 0.3060(2) 0.0564(15) Uani d . 1 . . C
H16 0.6213 0.5223 0.3152 0.068 Uiso calc R 1 . . H
C17 0.6410(3) 0.3919(5) 0.3467(2) 0.0656(17) Uani d . 1 . . C
H17 0.6488 0.4078 0.3841 0.079 Uiso calc R 1 . . H
C18 0.6451(2) 0.3004(4) 0.3314(2) 0.0566(15) Uani d . 1 . . C
H18 0.654 0.2529 0.3582 0.068 Uiso calc R 1 . . H
C19 0.6359(2) 0.2789(4) 0.27612(19) 0.0441(12) Uani d . 1 . . C
S20 0.64869(6) 0.16212(10) 0.25957(5) 0.0545(4) Uani d . 1 . . S
C21 0.5830(2) 0.1316(3) 0.2053(2) 0.0460(13) Uani d . 1 . . C
C22 0.5596(3) 0.0432(4) 0.2083(3) 0.0652(17) Uani d . 1 . . C
H22 0.5776 0.0042 0.2387 0.078 Uiso calc R 1 . . H
C23 0.5101(3) 0.0134(4) 0.1666(3) 0.0756(19) Uani d . 1 . . C
H23 0.495 -0.047 0.1674 0.091 Uiso calc R 1 . . H
C24 0.4829(3) 0.0740(4) 0.1236(3) 0.0639(16) Uani d . 1 . . C
H24 0.4479 0.057 0.0956 0.077 Uiso calc R 1 . . H
C25 0.5089(2) 0.1607(4) 0.1228(2) 0.0466(13) Uani d . 1 . . C
H25 0.4899 0.2017 0.0937 0.056 Uiso calc R 1 . . H
N26 0.55955(16) 0.1903(3) 0.16114(15) 0.0390(9) Uani d . 1 . . N
N27 0.58594(16) 0.2838(3) 0.06393(14) 0.0357(9) Uani d . 1 . . N
C28 0.5310(2) 0.2843(3) 0.02500(19) 0.0392(11) Uani d . 1 . . C
H28 0.499 0.3035 0.036 0.047 Uiso calc R 1 . . H
C29 0.5197(2) 0.2581(3) -0.0296(2) 0.0473(13) Uani d . 1 . . C
H29 0.481 0.2586 -0.0546 0.057 Uiso calc R 1 . . H
C30 0.5670(3) 0.2311(4) -0.0464(2) 0.0536(14) Uani d . 1 . . C
H30 0.5607 0.2127 -0.0832 0.064 Uiso calc R 1 . . H
C31 0.6234(2) 0.2315(4) -0.0082(2) 0.0477(13) Uani d . 1 . . C
H31 0.6559 0.2146 -0.0192 0.057 Uiso calc R 1 . . H
C32 0.6319(2) 0.2573(3) 0.04660(19) 0.0374(11) Uani d . 1 . . C
C33 0.6933(2) 0.2600(4) 0.08831(19) 0.0443(12) Uani d . 1 . . C
H33A 0.7101 0.3225 0.0887 0.053 Uiso calc R 1 . . H
H33B 0.7186 0.2153 0.0775 0.053 Uiso calc R 1 . . H
S34 0.69177(5) 0.23103(9) 0.15822(5) 0.0402(3) Uani d . 1 . . S
C35 0.6815(2) 0.1047(3) 0.1477(2) 0.0447(12) Uani d . 1 . . C
N36 0.7231(2) 0.0538(3) 0.18361(18) 0.0609(13) Uani d . 1 . . N
C37 0.7170(3) -0.0390(5) 0.1739(3) 0.082(2) Uani d . 1 . . C
H37 0.7448 -0.0796 0.1974 0.098 Uiso calc R 1 . . H
C38 0.6714(3) -0.0767(4) 0.1306(3) 0.0763(19) Uani d . 1 . . C
H38 0.6679 -0.1416 0.1252 0.092 Uiso calc R 1 . . H
C39 0.6307(3) -0.0152(4) 0.0952(3) 0.0609(15) Uani d . 1 . . C
N40 0.63615(19) 0.0774(3) 0.10443(18) 0.0490(11) Uani d . 1 . . N
C41 0.5815(3) -0.0490(5) 0.0472(3) 0.100(3) Uani d . 1 . . C
H41A 0.581 -0.1167 0.0472 0.15 Uiso calc R 1 . . H
H41B 0.5868 -0.0267 0.0132 0.15 Uiso calc R 1 . . H
H41C 0.5444 -0.0258 0.0497 0.15 Uiso calc R 1 . . H
P1 0.41922(12) 0.22940(13) 0.28024(8) 0.0921(7) Uani d . 1 . . P
F1 0.3824(3) 0.3195(4) 0.2536(2) 0.152(2) Uani d . 1 . . F
F2 0.4249(3) 0.2014(4) 0.2227(2) 0.171(2) Uani d . 1 . . F
F3 0.3616(3) 0.1705(5) 0.2668(3) 0.183(3) Uani d . 1 . . F
F4 0.4770(3) 0.2878(4) 0.2890(3) 0.185(3) Uani d . 1 . . F
F5 0.4173(4) 0.2610(4) 0.3378(2) 0.190(3) Uani d . 1 . . F
F6 0.4528(3) 0.1392(4) 0.3059(3) 0.185(3) Uani d . 1 . . F
P2 0.75 0.00392(19) 0 0.0774(8) Uani d S 1 . . P
F7 0.6792(2) 0.0059(4) -0.02475(19) 0.1265(17) Uani d . 1 A . F
F8 0.75 0.1115(13) 0 0.134(9) Uani d SPU 0.4 A 1 F
F9 0.75 -0.1024(12) 0 0.200(14) Uani d SPU 0.4 A 1 F
F10 0.7486(7) 0.0045(16) -0.0603(5) 0.155(8) Uani d PU 0.4 A 1 F
F8A 0.7551(5) 0.0782(9) -0.0432(5) 0.181(7) Uani d P 0.6 A 2 F
F9A 0.7585(7) -0.0758(8) -0.0376(6) 0.207(6) Uani d P 0.6 A 2 F
P3 0.75 0.45282(18) 0 0.0677(6) Uani d S 1 . . P
F11 0.68651(17) 0.4510(3) 0.00798(18) 0.1045(13) Uani d . 1 B . F
F12 0.7265(3) 0.4510(9) -0.0649(3) 0.126(4) Uani d P 0.63 B 3 F
F13 0.75 0.3387(6) 0 0.082(3) Uani d SP 0.63 B 3 F
F14 0.75 0.5622(10) 0 0.188(8) Uani d SPU 0.63 B 3 F
F12A 0.7205(6) 0.5352(11) -0.0424(6) 0.107(5) Uani d P 0.37 B 4 F
F13A 0.7197(6) 0.3810(11) -0.0452(9) 0.150(7) Uani d PU 0.37 B 4 F
C42 0.3262(5) 0.2504(7) 0.0827(4) 0.174(5) Uani d . 1 . . C
H42A 0.3481 0.2095 0.1125 0.26 Uiso calc R 1 . . H
H42B 0.2873 0.2242 0.0644 0.26 Uiso calc R 1 . . H
H42C 0.3221 0.3113 0.0976 0.26 Uiso calc R 1 . . H
C43 0.3576(4) 0.2595(6) 0.0429(3) 0.090(2) Uani d . 1 . . C
N44 0.3878(3) 0.2658(5) 0.0185(3) 0.112(2) Uani d . 1 . . N
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N14 Ru1 N13 . . 86.18(14) yes
N14 Ru1 N26 . . 89.08(15) yes
N13 Ru1 N26 . . 91.97(14) yes
N14 Ru1 N1 . . 87.34(14) yes
N13 Ru1 N1 . . 89.05(14) yes
N26 Ru1 N1 . . 176.20(14) yes
N14 Ru1 N27 . . 179.37(16) yes
N13 Ru1 N27 . . 93.98(14) yes
N26 Ru1 N27 . . 91.52(14) yes
N1 Ru1 N27 . . 92.05(14) yes
N14 Ru1 S34 . . 97.98(11) yes
N13 Ru1 S34 . . 174.46(10) yes
N26 Ru1 S34 . . 91.75(10) yes
N1 Ru1 S34 . . 87.50(10) yes
N27 Ru1 S34 . . 81.82(10) yes
C6 N1 C2 . . 116.4(4) ?
C6 N1 Ru1 . . 124.6(3) ?
C2 N1 Ru1 . . 118.9(3) ?
N1 C2 C3 . . 123.5(5) ?
N1 C2 H2 . . 118.2 ?
C3 C2 H2 . . 118.2 ?
C2 C3 C4 . . 119.6(5) ?
C2 C3 H3 . . 120.2 ?
C4 C3 H3 . . 120.2 ?
C3 C4 C5 . . 118.3(5) ?
C3 C4 H4 . . 120.8 ?
C5 C4 H4 . . 120.8 ?
C4 C5 C6 . . 119.5(5) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
N1 C6 C5 . . 122.5(4) ?
N1 C6 S7 . . 121.1(3) ?
C5 C6 S7 . . 116.3(4) ?
C6 S7 C8 . . 104.6(2) yes
N13 C8 C9 . . 122.4(4) ?
N13 C8 S7 . . 121.1(3) ?
C9 C8 S7 . . 116.4(4) ?
C10 C9 C8 . . 119.9(5) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C9 C10 C11 . . 118.8(5) ?
C9 C10 H10 . . 120.6 ?
C11 C10 H10 . . 120.6 ?
C12 C11 C10 . . 118.9(5) ?
C12 C11 H11 . . 120.6 ?
C10 C11 H11 . . 120.6 ?
N13 C12 C11 . . 123.7(5) ?
N13 C12 H12 . . 118.1 ?
C11 C12 H12 . . 118.1 ?
C8 N13 C12 . . 116.2(4) ?
C8 N13 Ru1 . . 124.7(3) ?
C12 N13 Ru1 . . 119.1(3) ?
C15 N14 C19 . . 116.0(4) ?
C15 N14 Ru1 . . 120.6(3) ?
C19 N14 Ru1 . . 123.3(3) ?
N14 C15 C16 . . 123.9(5) ?
N14 C15 H15 . . 118 ?
C16 C15 H15 . . 118 ?
C15 C16 C17 . . 119.1(5) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
C18 C17 C16 . . 118.8(5) ?
C18 C17 H17 . . 120.6 ?
C16 C17 H17 . . 120.6 ?
C17 C18 C19 . . 119.7(5) ?
C17 C18 H18 . . 120.2 ?
C19 C18 H18 . . 120.2 ?
N14 C19 C18 . . 122.4(5) ?
N14 C19 S20 . . 119.6(3) ?
C18 C19 S20 . . 117.9(4) ?
C19 S20 C21 . . 103.9(2) yes
N26 C21 C22 . . 122.4(5) ?
N26 C21 S20 . . 120.8(4) ?
C22 C21 S20 . . 116.6(4) ?
C23 C22 C21 . . 119.9(6) ?
C23 C22 H22 . . 120 ?
C21 C22 H22 . . 120 ?
C22 C23 C24 . . 118.7(6) ?
C22 C23 H23 . . 120.6 ?
C24 C23 H23 . . 120.6 ?
C23 C24 C25 . . 118.4(6) ?
C23 C24 H24 . . 120.8 ?
C25 C24 H24 . . 120.8 ?
N26 C25 C24 . . 124.6(5) ?
N26 C25 H25 . . 117.7 ?
C24 C25 H25 . . 117.7 ?
C25 N26 C21 . . 115.7(4) ?
C25 N26 Ru1 . . 121.9(3) ?
C21 N26 Ru1 . . 122.3(3) ?
C32 N27 C28 . . 116.8(4) ?
C32 N27 Ru1 . . 118.8(3) ?
C28 N27 Ru1 . . 124.3(3) ?
N27 C28 C29 . . 124.0(5) ?
N27 C28 H28 . . 118 ?
C29 C28 H28 . . 118 ?
C28 C29 C30 . . 118.3(5) ?
C28 C29 H29 . . 120.8 ?
C30 C29 H29 . . 120.8 ?
C31 C30 C29 . . 119.2(5) ?
C31 C30 H30 . . 120.4 ?
C29 C30 H30 . . 120.4 ?
C30 C31 C32 . . 119.8(5) ?
C30 C31 H31 . . 120.1 ?
C32 C31 H31 . . 120.1 ?
N27 C32 C31 . . 121.9(4) ?
N27 C32 C33 . . 117.8(4) ?
C31 C32 C33 . . 120.3(4) ?
C32 C33 S34 . . 110.9(3) ?
C32 C33 H33A . . 109.5 ?
S34 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
S34 C33 H33B . . 109.5 ?
H33A C33 H33B . . 108.1 ?
C35 S34 C33 . . 97.2(2) yes
C35 S34 Ru1 . . 114.10(17) ?
C33 S34 Ru1 . . 95.64(16) ?
N36 C35 N40 . . 129.5(5) ?
N36 C35 S34 . . 114.0(4) ?
N40 C35 S34 . . 116.5(4) ?
C35 N36 C37 . . 113.7(5) ?
N36 C37 C38 . . 122.7(6) ?
N36 C37 H37 . . 118.7 ?
C38 C37 H37 . . 118.7 ?
C37 C38 C39 . . 118.1(6) ?
C37 C38 H38 . . 121 ?
C39 C38 H38 . . 121 ?
N40 C39 C38 . . 119.9(6) ?
N40 C39 C41 . . 118.2(6) ?
C38 C39 C41 . . 121.9(6) ?
C35 N40 C39 . . 116.2(5) ?
C39 C41 H41A . . 109.5 ?
C39 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C39 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
F6 P1 F5 . . 90.8(4) ?
F6 P1 F3 . . 86.7(4) ?
F5 P1 F3 . . 94.0(4) ?
F6 P1 F2 . . 89.5(4) ?
F5 P1 F2 . . 176.3(4) ?
F3 P1 F2 . . 89.7(4) ?
F6 P1 F4 . . 94.2(4) ?
F5 P1 F4 . . 90.3(4) ?
F3 P1 F4 . . 175.6(4) ?
F2 P1 F4 . . 86.0(4) ?
F6 P1 F1 . . 177.7(4) ?
F5 P1 F1 . . 89.2(3) ?
F3 P1 F1 . . 91.0(4) ?
F2 P1 F1 . . 90.7(3) ?
F4 P1 F1 . . 88.2(4) ?
F9 P2 F10 . . 90.3(9) ?
F9 P2 F10 . 2_655 90.3(9) ?
F10 P2 F10 . 2_655 179.3(17) ?
F9 P2 F8 . . 180 ?
F10 P2 F8 . . 89.7(9) ?
F10 P2 F8 2_655 . 89.7(9) ?
F10 P2 F9A . . 49.0(8) ?
F10 P2 F9A 2_655 . 131.6(13) ?
F8 P2 F9A . . 137.6(5) ?
F9A P2 F9A . 2_655 84.8(9) ?
F9A P2 F8A . . 90.5(7) ?
F9A P2 F8A 2_655 . 174.2(9) ?
F9 P2 F8A . 2_655 132.8(6) ?
F9A P2 F8A . 2_655 174.2(9) ?
F9A P2 F8A 2_655 2_655 90.5(7) ?
F8A P2 F8A . 2_655 94.4(12) ?
F9 P2 F7 . 2_655 91.0(2) ?
F10 P2 F7 . 2_655 94.1(6) ?
F10 P2 F7 2_655 2_655 85.9(6) ?
F8 P2 F7 . 2_655 89.0(2) ?
F9A P2 F7 . 2_655 85.6(6) ?
F9A P2 F7 2_655 2_655 96.0(6) ?
F8A P2 F7 . 2_655 87.2(5) ?
F8A P2 F7 2_655 2_655 91.4(5) ?
F9 P2 F7 . . 91.0(2) ?
F10 P2 F7 . . 85.9(6) ?
F10 P2 F7 2_655 . 94.1(6) ?
F8 P2 F7 . . 89.0(2) ?
F9A P2 F7 . . 96.0(6) ?
F9A P2 F7 2_655 . 85.6(6) ?
F8A P2 F7 . . 91.4(5) ?
F8A P2 F7 2_655 . 87.2(5) ?
F7 P2 F7 2_655 . 177.9(4) ?
F13A P3 F13A . 2_655 96.3(16) ?
F14 P3 F12 . . 90.9(5) ?
F14 P3 F12 . 2_655 90.9(5) ?
F12 P3 F12 . 2_655 178.1(10) ?
F13A P3 F11 . 2_655 97.4(5) ?
F13A P3 F11 2_655 2_655 81.3(5) ?
F14 P3 F11 . 2_655 90.95(19) ?
F12 P3 F11 . 2_655 83.9(3) ?
F12 P3 F11 2_655 2_655 96.0(3) ?
F13A P3 F11 . . 81.3(5) ?
F13A P3 F11 2_655 . 97.4(5) ?
F14 P3 F11 . . 90.95(19) ?
F12 P3 F11 . . 96.0(3) ?
F12 P3 F11 2_655 . 83.9(3) ?
F11 P3 F11 2_655 . 178.1(4) ?
F13A P3 F12A . 2_655 174.3(12) ?
F13A P3 F12A 2_655 2_655 89.3(9) ?
F11 P3 F12A 2_655 2_655 82.4(6) ?
F11 P3 F12A . 2_655 99.0(6) ?
F13A P3 F12A . . 89.3(9) ?
F13A P3 F12A 2_655 . 174.3(12) ?
F11 P3 F12A 2_655 . 99.0(6) ?
F11 P3 F12A . . 82.4(6) ?
F12A P3 F12A 2_655 . 85.1(12) ?
F14 P3 F13 . . 180.000(2) ?
F12 P3 F13 . . 89.1(5) ?
F12 P3 F13 2_655 . 89.1(5) ?
F11 P3 F13 2_655 . 89.05(19) ?
F11 P3 F13 . . 89.05(19) ?
F12A P3 F13 2_655 . 137.5(6) ?
F12A P3 F13 . . 137.5(6) ?
C43 C42 H42A . . 109.5 ?
C43 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C43 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
N44 C43 C42 . . 171.0(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 N14 . 2.095(4) yes
Ru1 N13 . 2.102(4) yes
Ru1 N26 . 2.106(4) yes
Ru1 N1 . 2.109(4) yes
Ru1 N27 . 2.123(4) yes
Ru1 S34 . 2.3581(13) yes
N1 C6 . 1.354(5) ?
N1 C2 . 1.357(5) ?
C2 C3 . 1.362(7) ?
C2 H2 . 0.93 ?
C3 C4 . 1.373(7) ?
C3 H3 . 0.93 ?
C4 C5 . 1.381(7) ?
C4 H4 . 0.93 ?
C5 C6 . 1.382(7) ?
C5 H5 . 0.93 ?
C6 S7 . 1.751(5) yes
S7 C8 . 1.772(5) yes
C8 N13 . 1.346(5) ?
C8 C9 . 1.383(6) ?
C9 C10 . 1.360(7) ?
C9 H9 . 0.93 ?
C10 C11 . 1.375(7) ?
C10 H10 . 0.93 ?
C11 C12 . 1.364(7) ?
C11 H11 . 0.93 ?
C12 N13 . 1.359(6) ?
C12 H12 . 0.93 ?
N14 C15 . 1.343(6) ?
N14 C19 . 1.366(6) ?
C15 C16 . 1.369(7) ?
C15 H15 . 0.93 ?
C16 C17 . 1.370(8) ?
C16 H16 . 0.93 ?
C17 C18 . 1.366(8) ?
C17 H17 . 0.93 ?
C18 C19 . 1.377(7) ?
C18 H18 . 0.93 ?
C19 S20 . 1.758(5) yes
S20 C21 . 1.761(5) yes
C21 N26 . 1.357(6) ?
C21 C22 . 1.383(7) ?
C22 C23 . 1.365(8) ?
C22 H22 . 0.93 ?
C23 C24 . 1.372(8) ?
C23 H23 . 0.93 ?
C24 C25 . 1.378(7) ?
C24 H24 . 0.93 ?
C25 N26 . 1.342(6) ?
C25 H25 . 0.93 ?
N27 C32 . 1.351(6) ?
N27 C28 . 1.352(5) ?
C28 C29 . 1.367(6) ?
C28 H28 . 0.93 ?
C29 C30 . 1.375(7) ?
C29 H29 . 0.93 ?
C30 C31 . 1.372(7) ?
C30 H30 . 0.93 ?
C31 C32 . 1.383(6) ?
C31 H31 . 0.93 ?
C32 C33 . 1.494(6) ?
C33 S34 . 1.825(5) yes
C33 H33A . 0.97 ?
C33 H33B . 0.97 ?
S34 C35 . 1.816(5) yes
C35 N36 . 1.316(6) ?
C35 N40 . 1.318(6) ?
N36 C37 . 1.338(8) ?
C37 C38 . 1.370(9) ?
C37 H37 . 0.93 ?
C38 C39 . 1.389(8) ?
C38 H38 . 0.93 ?
C39 N40 . 1.332(7) ?
C39 C41 . 1.464(8) ?
C41 H41A . 0.96 ?
C41 H41B . 0.96 ?
C41 H41C . 0.96 ?
P1 F6 . 1.535(6) ?
P1 F5 . 1.536(5) ?
P1 F3 . 1.541(6) ?
P1 F2 . 1.553(5) ?
P1 F4 . 1.554(6) ?
P1 F1 . 1.570(6) ?
P2 F9 . 1.508(17) ?
P2 F10 . 1.514(12) ?
P2 F10 2_655 1.514(12) ?
P2 F8 . 1.525(19) ?
P2 F9A . 1.531(10) ?
P2 F9A 2_655 1.531(10) ?
P2 F8A . 1.550(9) ?
P2 F8A 2_655 1.550(9) ?
P2 F7 2_655 1.589(5) ?
P2 F7 . 1.589(5) ?
P3 F13A . 1.525(15) ?
P3 F13A 2_655 1.525(15) ?
P3 F14 . 1.551(15) ?
P3 F12 . 1.552(7) ?
P3 F12 2_655 1.552(7) ?
P3 F11 2_655 1.581(4) ?
P3 F11 . 1.581(4) ?
P3 F12A 2_655 1.585(13) ?
P3 F12A . 1.585(13) ?
P3 F13 . 1.619(9) ?
C42 C43 . 1.437(11) ?
C42 H42A . 0.96 ?
C42 H42B . 0.96 ?
C42 H42C . 0.96 ?
C43 N44 . 1.089(9) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C17 H17 F7 8 0.93 2.50 3.399(7) 163
C11 H11 F1 . 0.93 2.51 3.385(8) 156
C28 H28 N44 . 0.93 2.58 3.353(8) 141
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N14 Ru1 N1 C6 -123.9(4)
N13 Ru1 N1 C6 -37.7(4)
N27 Ru1 N1 C6 56.3(4)
S34 Ru1 N1 C6 138.0(3)
N14 Ru1 N1 C2 53.2(3)
N13 Ru1 N1 C2 139.5(3)
N27 Ru1 N1 C2 -126.6(3)
S34 Ru1 N1 C2 -44.9(3)
C6 N1 C2 C3 -3.3(7)
Ru1 N1 C2 C3 179.3(4)
N1 C2 C3 C4 1.8(8)
C2 C3 C4 C5 0.5(8)
C3 C4 C5 C6 -1.1(8)
C2 N1 C6 C5 2.7(7)
Ru1 N1 C6 C5 179.9(4)
C2 N1 C6 S7 -179.5(3)
Ru1 N1 C6 S7 -2.3(5)
C4 C5 C6 N1 -0.5(8)
C4 C5 C6 S7 -178.5(4)
N1 C6 S7 C8 49.0(4)
C5 C6 S7 C8 -133.0(4)
C6 S7 C8 N13 -47.8(4)
C6 S7 C8 C9 135.0(4)
N13 C8 C9 C10 1.4(8)
S7 C8 C9 C10 178.6(4)
C8 C9 C10 C11 1.5(8)
C9 C10 C11 C12 -1.9(8)
C10 C11 C12 N13 -0.5(8)
C9 C8 N13 C12 -3.6(7)
S7 C8 N13 C12 179.3(3)
C9 C8 N13 Ru1 176.7(4)
S7 C8 N13 Ru1 -0.4(5)
C11 C12 N13 C8 3.2(7)
C11 C12 N13 Ru1 -177.1(4)
N14 Ru1 N13 C8 126.3(4)
N26 Ru1 N13 C8 -144.7(4)
N1 Ru1 N13 C8 38.9(4)
N27 Ru1 N13 C8 -53.1(4)
N14 Ru1 N13 C12 -53.3(3)
N26 Ru1 N13 C12 35.7(3)
N1 Ru1 N13 C12 -140.7(3)
N27 Ru1 N13 C12 127.3(3)
N13 Ru1 N14 C15 -46.3(4)
N26 Ru1 N14 C15 -138.4(4)
N1 Ru1 N14 C15 42.9(4)
S34 Ru1 N14 C15 130.0(3)
N13 Ru1 N14 C19 130.4(4)
N26 Ru1 N14 C19 38.4(4)
N1 Ru1 N14 C19 -140.4(4)
S34 Ru1 N14 C19 -53.2(4)
C19 N14 C15 C16 2.1(7)
Ru1 N14 C15 C16 179.1(4)
N14 C15 C16 C17 -1.3(8)
C15 C16 C17 C18 -1.3(8)
C16 C17 C18 C19 2.8(8)
C15 N14 C19 C18 -0.4(7)
Ru1 N14 C19 C18 -177.3(4)
C15 N14 C19 S20 -176.5(3)
Ru1 N14 C19 S20 6.6(5)
C17 C18 C19 N14 -2.0(8)
C17 C18 C19 S20 174.1(4)
N14 C19 S20 C21 -54.7(4)
C18 C19 S20 C21 129.0(4)
C19 S20 C21 N26 47.8(4)
C19 S20 C21 C22 -136.6(4)
N26 C21 C22 C23 -1.9(9)
S20 C21 C22 C23 -177.5(5)
C21 C22 C23 C24 -2.9(9)
C22 C23 C24 C25 3.4(9)
C23 C24 C25 N26 0.8(9)
C24 C25 N26 C21 -5.3(7)
C24 C25 N26 Ru1 170.1(4)
C22 C21 N26 C25 5.8(7)
S20 C21 N26 C25 -178.8(4)
C22 C21 N26 Ru1 -169.5(4)
S20 C21 N26 Ru1 5.9(5)
N14 Ru1 N26 C25 139.8(4)
N13 Ru1 N26 C25 53.6(4)
N27 Ru1 N26 C25 -40.4(4)
S34 Ru1 N26 C25 -122.3(4)
N14 Ru1 N26 C21 -45.2(4)
N13 Ru1 N26 C21 -131.3(4)
N27 Ru1 N26 C21 134.6(4)
S34 Ru1 N26 C21 52.8(4)
N13 Ru1 N27 C32 159.3(3)
N26 Ru1 N27 C32 -108.7(3)
N1 Ru1 N27 C32 70.1(3)
S34 Ru1 N27 C32 -17.1(3)
N13 Ru1 N27 C28 -24.3(4)
N26 Ru1 N27 C28 67.8(4)
N1 Ru1 N27 C28 -113.4(4)
S34 Ru1 N27 C28 159.4(4)
C32 N27 C28 C29 1.3(7)
Ru1 N27 C28 C29 -175.2(4)
N27 C28 C29 C30 -1.1(7)
C28 C29 C30 C31 -0.2(8)
C29 C30 C31 C32 1.2(8)
C28 N27 C32 C31 -0.2(6)
Ru1 N27 C32 C31 176.5(3)
C28 N27 C32 C33 177.6(4)
Ru1 N27 C32 C33 -5.7(5)
C30 C31 C32 N27 -1.0(7)
C30 C31 C32 C33 -178.7(5)
N27 C32 C33 S34 33.7(5)
C31 C32 C33 S34 -148.5(4)
C32 C33 S34 C35 75.9(4)
C32 C33 S34 Ru1 -39.4(3)
N14 Ru1 S34 C35 107.7(2)
N26 Ru1 S34 C35 18.4(2)
N1 Ru1 S34 C35 -165.4(2)
N27 Ru1 S34 C35 -72.9(2)
N14 Ru1 S34 C33 -151.9(2)
N26 Ru1 S34 C33 118.82(19)
N1 Ru1 S34 C33 -64.91(19)
N27 Ru1 S34 C33 27.53(19)
C33 S34 C35 N36 123.0(4)
Ru1 S34 C35 N36 -137.5(3)
C33 S34 C35 N40 -53.7(4)
Ru1 S34 C35 N40 45.8(4)
N40 C35 N36 C37 -0.5(8)
S34 C35 N36 C37 -176.7(4)
C35 N36 C37 C38 -0.3(9)
N36 C37 C38 C39 1.1(10)
C37 C38 C39 N40 -1.1(9)
C37 C38 C39 C41 178.5(6)
N36 C35 N40 C39 0.5(8)
S34 C35 N40 C39 176.6(4)
C38 C39 N40 C35 0.4(8)
C41 C39 N40 C35 -179.2(5)
