#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307004.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_4307004
loop_
_publ_author_name
'Mei-Jin Li'
'Ben Wai-Kin Chu'
'Nianyong Zhu'
'Vivian Wing-Wah Yam'
_publ_section_title
;
Synthesis, Structure, Photophysics, Electrochemistry, and Ion-Binding
Studies of Ruthenium(II) 1,10-Phenanthroline Complexes Containing Thia-,
Selena-, and Aza-Crown Pendants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              720
_journal_page_last               733
_journal_paper_doi               10.1021/ic061507z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C50 H40 Ru1 S4'
_chemical_formula_sum            'C44 H47 F12 N6.5 O3 P2 Ru S3'
_chemical_formula_weight         1202.07
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.74(3)
_cell_angle_beta                 98.33(3)
_cell_angle_gamma                101.94(3)
_cell_formula_units_Z            2
_cell_length_a                   9.257(2)
_cell_length_b                   13.092(3)
_cell_length_c                   22.265(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2609.6(11)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.570
_diffrn_measured_fraction_theta_max 0.570
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8261
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1221
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         5272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1035P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                3232
_reflns_number_total             5272
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061507zsi20060810_123153.cif
_cod_data_source_block           mar1388
_cod_original_cell_volume        2609.6(10)
_cod_original_formula_sum        'C44 H47 F12 N6.50 O3 P2 Ru S3'
_cod_database_code               4307004
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.62119(7) 0.19895(5) 0.69575(3) 0.0615(3) Uani 1 1 d . . .
S1 S 0.7172(5) -0.2621(4) 0.99109(16) 0.1578(16) Uani 1 1 d . . .
S2 S 1.1824(4) -0.1164(4) 1.07051(15) 0.1603(17) Uani 1 1 d . . .
S3 S 1.3720(3) -0.0675(2) 0.89961(13) 0.1055(9) Uani 1 1 d . . .
O1 O 0.7500(7) -0.2367(5) 0.8128(3) 0.0800(17) Uani 1 1 d . . .
O2 O 1.0277(6) -0.0961(4) 0.8489(2) 0.0723(16) Uani 1 1 d . . .
O3 O 1.0000 -0.5000 1.0000 0.48(2) Uiso 1 2 d S . .
O4 O 0.521(4) 0.473(3) 0.4753(15) 0.241(15) Uiso 0.25 1 d P . .
N1 N 0.8201(7) 0.1731(6) 0.7423(3) 0.0586(17) Uani 1 1 d . . .
N2 N 0.5625(7) 0.0421(5) 0.7107(3) 0.0600(17) Uani 1 1 d . . .
N3 N 0.6510(9) 0.1616(5) 0.6087(3) 0.0692(19) Uani 1 1 d . . .
N4 N 0.4219(7) 0.2164(5) 0.6467(3) 0.0655(18) Uani 1 1 d . . .
N5 N 0.6940(7) 0.3585(5) 0.6922(3) 0.0688(19) Uani 1 1 d . . .
N6 N 0.5753(7) 0.2505(6) 0.7772(3) 0.0683(19) Uani 1 1 d . . .
N7 N 0.872(3) 0.392(2) 0.4987(15) 0.201(11) Uiso 0.50 1 d P . .
C1 C 0.9511(9) 0.2420(7) 0.7586(4) 0.067(2) Uani 1 1 d . . .
H1 H 0.9596 0.3109 0.7473 0.080 Uiso 1 1 calc R . .
C2 C 1.0720(10) 0.2122(8) 0.7915(4) 0.074(3) Uani 1 1 d . . .
H2 H 1.1610 0.2614 0.8010 0.089 Uiso 1 1 calc R . .
C3 C 1.0662(9) 0.1126(8) 0.8109(4) 0.069(2) Uani 1 1 d . . .
H3 H 1.1487 0.0943 0.8337 0.083 Uiso 1 1 calc R . .
C4 C 0.9305(9) 0.0386(7) 0.7948(3) 0.056(2) Uani 1 1 d . . .
C5 C 0.8124(8) 0.0728(7) 0.7614(3) 0.056(2) Uani 1 1 d . . .
C6 C 0.6731(9) 0.0015(7) 0.7444(3) 0.059(2) Uani 1 1 d . . .
C7 C 0.6547(9) -0.1020(7) 0.7619(3) 0.059(2) Uani 1 1 d . . .
C8 C 0.5145(10) -0.1690(7) 0.7425(4) 0.074(2) Uani 1 1 d . . .
H8 H 0.4976 -0.2389 0.7523 0.089 Uiso 1 1 calc R . .
C9 C 0.4055(10) -0.1304(7) 0.7095(4) 0.075(3) Uani 1 1 d . . .
H9 H 0.3135 -0.1745 0.6962 0.091 Uiso 1 1 calc R . .
C10 C 0.4284(9) -0.0255(8) 0.6950(4) 0.072(2) Uani 1 1 d . . .
H10 H 0.3493 -0.0009 0.6738 0.086 Uiso 1 1 calc R . .
C11 C 0.9101(9) -0.0675(7) 0.8125(3) 0.062(2) Uani 1 1 d . . .
C12 C 0.7767(10) -0.1352(7) 0.7982(4) 0.064(2) Uani 1 1 d . . .
C13 C 0.7715(15) -0.2647(9) 0.8749(5) 0.121(4) Uani 1 1 d . . .
H13A H 0.7305 -0.3388 0.8769 0.146 Uiso 1 1 calc R . .
H13B H 0.8779 -0.2528 0.8894 0.146 Uiso 1 1 calc R . .
C14 C 0.7079(16) -0.2112(13) 0.9124(6) 0.154(5) Uani 1 1 d . . .
H14A H 0.6042 -0.2155 0.8954 0.185 Uiso 1 1 calc R . .
H14B H 0.7581 -0.1381 0.9149 0.185 Uiso 1 1 calc R . .
C15 C 0.931(3) -0.2435(15) 1.0254(7) 0.204(9) Uani 1 1 d . . .
H15A H 0.9423 -0.2760 1.0642 0.245 Uiso 1 1 calc R . .
H15B H 0.9842 -0.2740 0.9980 0.245 Uiso 1 1 calc R . .
C16 C 0.985(3) -0.1330(19) 1.0327(8) 0.223(10) Uani 1 1 d . . .
H16A H 0.9267 -0.1018 1.0578 0.267 Uiso 1 1 calc R . .
H16B H 0.9802 -0.1011 0.9936 0.267 Uiso 1 1 calc R . .
C17 C 1.2775(13) -0.1330(10) 1.0070(5) 0.123(4) Uani 1 1 d . . .
H17A H 1.3802 -0.1354 1.0225 0.147 Uiso 1 1 calc R . .
H17B H 1.2308 -0.1998 0.9862 0.147 Uiso 1 1 calc R . .
C18 C 1.2774(12) -0.0497(9) 0.9623(4) 0.107(3) Uani 1 1 d . . .
H18A H 1.3243 0.0172 0.9830 0.128 Uiso 1 1 calc R . .
H18B H 1.1748 -0.0472 0.9467 0.128 Uiso 1 1 calc R . .
C19 C 1.2445(10) -0.1738(7) 0.8575(4) 0.084(3) Uani 1 1 d . . .
H19A H 1.3001 -0.2102 0.8339 0.101 Uiso 1 1 calc R . .
H19B H 1.2020 -0.2223 0.8860 0.101 Uiso 1 1 calc R . .
C20 C 1.1197(10) -0.1455(8) 0.8154(4) 0.084(3) Uani 1 1 d . . .
H20A H 1.1601 -0.0982 0.7859 0.101 Uiso 1 1 calc R . .
H20B H 1.0591 -0.2080 0.7936 0.101 Uiso 1 1 calc R . .
C21 C 0.7685(11) 0.1316(7) 0.5927(5) 0.084(3) Uani 1 1 d . . .
H21 H 0.8472 0.1261 0.6228 0.101 Uiso 1 1 calc R . .
C22 C 0.7787(13) 0.1082(8) 0.5326(5) 0.096(3) Uani 1 1 d . . .
H22 H 0.8621 0.0861 0.5229 0.116 Uiso 1 1 calc R . .
C23 C 0.6683(17) 0.1175(9) 0.4891(5) 0.111(4) Uani 1 1 d . . .
H23 H 0.6768 0.1044 0.4487 0.134 Uiso 1 1 calc R . .
C24 C 0.5426(13) 0.1461(9) 0.5027(4) 0.100(3) Uani 1 1 d . . .
H24 H 0.4637 0.1502 0.4724 0.120 Uiso 1 1 calc R . .
C25 C 0.5368(11) 0.1691(7) 0.5642(4) 0.076(3) Uani 1 1 d . . .
C26 C 0.4103(10) 0.2032(7) 0.5860(4) 0.075(3) Uani 1 1 d . . .
C27 C 0.2888(13) 0.2192(10) 0.5468(5) 0.112(4) Uani 1 1 d . . .
H27 H 0.2815 0.2058 0.5052 0.134 Uiso 1 1 calc R . .
C28 C 0.1760(12) 0.2561(11) 0.5707(6) 0.128(5) Uani 1 1 d . . .
H28 H 0.0933 0.2692 0.5455 0.153 Uiso 1 1 calc R . .
C29 C 0.1914(12) 0.2720(10) 0.6324(5) 0.113(4) Uani 1 1 d . . .
H29 H 0.1191 0.2974 0.6494 0.135 Uiso 1 1 calc R . .
C30 C 0.3127(11) 0.2509(8) 0.6692(4) 0.090(3) Uani 1 1 d . . .
H30 H 0.3196 0.2607 0.7110 0.108 Uiso 1 1 calc R . .
C31 C 0.7526(10) 0.4084(9) 0.6460(4) 0.089(3) Uani 1 1 d . . .
H31 H 0.7646 0.3705 0.6121 0.107 Uiso 1 1 calc R . .
C32 C 0.7960(12) 0.5192(9) 0.6490(6) 0.111(4) Uani 1 1 d . . .
H32 H 0.8368 0.5532 0.6170 0.133 Uiso 1 1 calc R . .
C33 C 0.7792(15) 0.5755(9) 0.6972(6) 0.124(4) Uani 1 1 d . . .
H33 H 0.8092 0.6479 0.6993 0.149 Uiso 1 1 calc R . .
C34 C 0.7164(14) 0.5231(9) 0.7434(5) 0.115(4) Uani 1 1 d . . .
H34 H 0.7007 0.5605 0.7768 0.138 Uiso 1 1 calc R . .
C35 C 0.6771(11) 0.4162(8) 0.7406(4) 0.082(3) Uani 1 1 d . . .
C36 C 0.6087(11) 0.3542(9) 0.7885(4) 0.084(3) Uani 1 1 d . . .
C37 C 0.5795(15) 0.3965(9) 0.8430(5) 0.124(4) Uani 1 1 d . . .
H37 H 0.6062 0.4683 0.8511 0.148 Uiso 1 1 calc R . .
C38 C 0.5138(14) 0.3349(11) 0.8832(5) 0.116(4) Uani 1 1 d . . .
H38 H 0.4942 0.3635 0.9188 0.139 Uiso 1 1 calc R . .
C39 C 0.4768(11) 0.2313(10) 0.8713(4) 0.091(3) Uani 1 1 d . . .
H39 H 0.4280 0.1881 0.8983 0.109 Uiso 1 1 calc R . .
C40 C 0.5104(9) 0.1881(8) 0.8195(4) 0.077(3) Uani 1 1 d . . .
H40 H 0.4888 0.1159 0.8130 0.092 Uiso 1 1 calc R . .
C41' C 1.175(8) -0.459(5) 1.026(3) 0.35(3) Uiso 0.50 1 d P . .
C41 C 1.039(5) -0.458(3) 0.9280(19) 0.241(18) Uiso 0.50 1 d P . .
C42 C 1.225(4) -0.445(2) 0.9627(16) 0.340(15) Uiso 1 1 d . . .
C43 C 0.651(6) 0.439(4) 0.467(2) 0.27(2) Uiso 0.50 1 d P . .
C43' C 0.521(4) 0.473(3) 0.4753(15) 0.241(15) Uiso 0.25 1 d P . .
C44 C 0.638(11) 0.404(7) 0.399(4) 0.25(4) Uiso 0.25 1 d P . .
C45 C 0.822(5) 0.407(3) 0.442(2) 0.216(17) Uiso 0.50 1 d P . .
C46 C 0.796(6) 0.397(4) 0.394(2) 0.24(2) Uiso 0.50 1 d P . .
P1 P 0.9507(3) -0.1294(2) 0.62080(11) 0.0857(8) Uani 1 1 d . . .
P2 P 1.2396(5) -0.4633(4) 0.7725(3) 0.1676(19) Uani 1 1 d . . .
F1 F 1.1116(9) -0.1346(10) 0.6190(5) 0.224(5) Uani 1 1 d . . .
F2 F 0.8923(11) -0.2371(6) 0.5868(3) 0.174(3) Uani 1 1 d . . .
F3 F 0.9465(10) -0.0757(6) 0.5595(3) 0.165(3) Uani 1 1 d . . .
F4 F 1.0051(12) -0.0212(7) 0.6559(4) 0.207(4) Uani 1 1 d . . .
F5 F 0.9582(13) -0.1846(6) 0.6811(3) 0.213(5) Uani 1 1 d . . .
F6 F 0.7935(9) -0.1142(9) 0.6197(5) 0.224(4) Uani 1 1 d . . .
F7 F 1.239(2) -0.5549(9) 0.8161(9) 0.378(12) Uani 1 1 d . . .
F8 F 1.1083(12) -0.5276(7) 0.7248(6) 0.259(6) Uani 1 1 d . . .
F9 F 1.3428(16) -0.502(2) 0.7386(9) 0.455(17) Uani 1 1 d . . .
F10 F 1.3655(11) -0.4006(7) 0.8208(5) 0.217(4) Uani 1 1 d . . .
F11 F 1.1267(15) -0.4394(16) 0.8174(7) 0.321(8) Uani 1 1 d . . .
F12 F 1.2197(13) -0.3639(6) 0.7422(5) 0.241(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N6 96.0(3) . . ?
N2 Ru1 N4 98.4(3) . . ?
N6 Ru1 N4 94.7(3) . . ?
N2 Ru1 N5 172.5(3) . . ?
N6 Ru1 N5 78.6(3) . . ?
N4 Ru1 N5 87.3(3) . . ?
N2 Ru1 N3 89.3(3) . . ?
N6 Ru1 N3 172.2(3) . . ?
N4 Ru1 N3 78.9(3) . . ?
N5 Ru1 N3 96.6(3) . . ?
N2 Ru1 N1 79.1(3) . . ?
N6 Ru1 N1 87.8(2) . . ?
N4 Ru1 N1 176.6(3) . . ?
N5 Ru1 N1 95.4(3) . . ?
N3 Ru1 N1 98.8(3) . . ?
C14 S1 C15 107.3(7) . . ?
C17 S2 C16 101.8(6) . . ?
C19 S3 C18 101.7(5) . . ?
C12 O1 C13 120.6(7) . . ?
C11 O2 C20 113.5(6) . . ?
C41' O3 C41' 180(5) 2_747 . ?
C41' O3 C41 92(3) 2_747 . ?
C41' O3 C41 88(3) . . ?
C41' O3 C41 88(3) 2_747 2_747 ?
C41' O3 C41 92(3) . 2_747 ?
C41 O3 C41 180.000(17) . 2_747 ?
C43 O4 C43' 133(5) . 2_666 ?
C43 O4 O4 133(5) . 2_666 ?
C43' O4 O4 0(3) 2_666 2_666 ?
C1 N1 C5 117.0(7) . . ?
C1 N1 Ru1 128.8(6) . . ?
C5 N1 Ru1 114.1(5) . . ?
C10 N2 C6 115.8(7) . . ?
C10 N2 Ru1 129.3(6) . . ?
C6 N2 Ru1 114.8(5) . . ?
C21 N3 C25 118.1(8) . . ?
C21 N3 Ru1 126.5(7) . . ?
C25 N3 Ru1 115.4(6) . . ?
C30 N4 C26 118.1(8) . . ?
C30 N4 Ru1 125.8(6) . . ?
C26 N4 Ru1 115.6(6) . . ?
C31 N5 C35 118.5(8) . . ?
C31 N5 Ru1 125.7(7) . . ?
C35 N5 Ru1 115.8(6) . . ?
C36 N6 C40 118.3(8) . . ?
C36 N6 Ru1 116.1(6) . . ?
C40 N6 Ru1 125.6(7) . . ?
N1 C1 C2 121.2(8) . . ?
C3 C2 C1 122.5(8) . . ?
C2 C3 C4 117.7(8) . . ?
C5 C4 C3 117.4(8) . . ?
C5 C4 C11 119.6(7) . . ?
C3 C4 C11 123.0(8) . . ?
N1 C5 C4 124.1(7) . . ?
N1 C5 C6 116.3(7) . . ?
C4 C5 C6 119.6(8) . . ?
N2 C6 C7 124.1(7) . . ?
N2 C6 C5 115.6(8) . . ?
C7 C6 C5 120.3(8) . . ?
C6 C7 C8 117.3(8) . . ?
C6 C7 C12 119.4(7) . . ?
C8 C7 C12 123.4(8) . . ?
C9 C8 C7 119.2(9) . . ?
C8 C9 C10 121.1(8) . . ?
N2 C10 C9 122.5(8) . . ?
C12 C11 O2 121.0(8) . . ?
C12 C11 C4 121.3(8) . . ?
O2 C11 C4 117.4(7) . . ?
O1 C12 C11 124.5(8) . . ?
O1 C12 C7 115.6(8) . . ?
C11 C12 C7 119.8(8) . . ?
C14 C13 O1 114.2(11) . . ?
C13 C14 S1 112.7(10) . . ?
C16 C15 S1 105.0(16) . . ?
C15 C16 S2 104.7(15) . . ?
C18 C17 S2 114.6(9) . . ?
C17 C18 S3 114.0(8) . . ?
C20 C19 S3 115.8(7) . . ?
O2 C20 C19 110.6(7) . . ?
N3 C21 C22 122.3(10) . . ?
C23 C22 C21 119.5(10) . . ?
C22 C23 C24 121.0(11) . . ?
C23 C24 C25 117.6(11) . . ?
N3 C25 C24 121.4(9) . . ?
N3 C25 C26 114.6(7) . . ?
C24 C25 C26 124.1(10) . . ?
N4 C26 C27 122.6(8) . . ?
N4 C26 C25 115.3(8) . . ?
C27 C26 C25 122.0(9) . . ?
C26 C27 C28 118.7(9) . . ?
C29 C28 C27 118.0(10) . . ?
C28 C29 C30 120.4(10) . . ?
N4 C30 C29 122.0(9) . . ?
N5 C31 C32 119.9(10) . . ?
C33 C32 C31 121.2(11) . . ?
C32 C33 C34 118.1(11) . . ?
C35 C34 C33 120.4(10) . . ?
N5 C35 C34 122.0(9) . . ?
N5 C35 C36 114.5(9) . . ?
C34 C35 C36 123.5(10) . . ?
N6 C36 C37 119.9(9) . . ?
N6 C36 C35 115.0(8) . . ?
C37 C36 C35 125.0(11) . . ?
C38 C37 C36 121.1(11) . . ?
C37 C38 C39 119.1(10) . . ?
C38 C39 C40 120.6(10) . . ?
N6 C40 C39 120.9(9) . . ?
C42 C41' O3 95(4) . . ?
C42 C41 O3 83(2) . . ?
C41' C42 C41 91(3) . . ?
O4 C43 C44 108(5) . . ?
O4 C43 C45 168(5) . . ?
C44 C43 C45 63(4) . . ?
C46 C44 C43 102(7) . . ?
C46 C44 C45 36(3) . . ?
C43 C44 C45 67(4) . . ?
C46 C45 N7 161(6) . . ?
C46 C45 C44 56(5) . . ?
N7 C45 C44 135(5) . . ?
C46 C45 C43 106(5) . . ?
N7 C45 C43 89(4) . . ?
C44 C45 C43 50(3) . . ?
C45 C46 C44 88(6) . . ?
F6 P1 F1 174.5(7) . . ?
F6 P1 F5 95.4(7) . . ?
F1 P1 F5 89.2(6) . . ?
F6 P1 F3 86.1(6) . . ?
F1 P1 F3 89.4(6) . . ?
F5 P1 F3 178.3(6) . . ?
F6 P1 F2 90.9(6) . . ?
F1 P1 F2 92.3(6) . . ?
F5 P1 F2 89.2(4) . . ?
F3 P1 F2 90.0(4) . . ?
F6 P1 F4 87.6(6) . . ?
F1 P1 F4 89.2(6) . . ?
F5 P1 F4 90.2(5) . . ?
F3 P1 F4 90.7(5) . . ?
F2 P1 F4 178.3(6) . . ?
F9 P2 F12 103.7(14) . . ?
F9 P2 F10 94.1(7) . . ?
F12 P2 F10 90.6(5) . . ?
F9 P2 F7 90.7(12) . . ?
F12 P2 F7 165.3(12) . . ?
F10 P2 F7 85.5(7) . . ?
F9 P2 F8 87.3(8) . . ?
F12 P2 F8 89.9(6) . . ?
F10 P2 F8 178.3(9) . . ?
F7 P2 F8 93.6(7) . . ?
F9 P2 F11 169.3(14) . . ?
F12 P2 F11 87.0(8) . . ?
F10 P2 F11 85.6(8) . . ?
F7 P2 F11 78.5(11) . . ?
F8 P2 F11 92.9(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.057(6) . ?
Ru1 N6 2.059(7) . ?
Ru1 N4 2.061(7) . ?
Ru1 N5 2.064(7) . ?
Ru1 N3 2.064(7) . ?
Ru1 N1 2.072(6) . ?
S1 C14 1.879(12) . ?
S1 C15 1.98(2) . ?
S2 C17 1.803(11) . ?
S2 C16 1.87(2) . ?
S3 C19 1.782(10) . ?
S3 C18 1.788(11) . ?
O1 C12 1.354(9) . ?
O1 C13 1.431(12) . ?
O2 C11 1.379(9) . ?
O2 C20 1.448(9) . ?
O3 C41' 1.62(7) 2_747 ?
O3 C41' 1.62(7) . ?
O3 C41 1.76(4) . ?
O3 C41 1.76(4) 2_747 ?
O4 C43 1.40(5) . ?
O4 C43' 1.45(6) 2_666 ?
O4 O4 1.45(6) 2_666 ?
N1 C1 1.352(10) . ?
N1 C5 1.376(10) . ?
N2 C10 1.363(10) . ?
N2 C6 1.381(9) . ?
N3 C21 1.322(11) . ?
N3 C25 1.360(10) . ?
N4 C30 1.344(10) . ?
N4 C26 1.345(10) . ?
N5 C31 1.347(11) . ?
N5 C35 1.354(11) . ?
N6 C36 1.340(11) . ?
N6 C40 1.376(11) . ?
N7 C45 1.32(5) . ?
C1 C2 1.376(11) . ?
C2 C3 1.372(11) . ?
C3 C4 1.415(11) . ?
C4 C5 1.387(10) . ?
C4 C11 1.432(11) . ?
C5 C6 1.424(10) . ?
C6 C7 1.399(11) . ?
C7 C8 1.413(11) . ?
C7 C12 1.437(11) . ?
C8 C9 1.349(11) . ?
C9 C10 1.395(11) . ?
C11 C12 1.355(11) . ?
C13 C14 1.354(15) . ?
C15 C16 1.43(2) . ?
C17 C18 1.488(14) . ?
C19 C20 1.490(11) . ?
C21 C22 1.390(13) . ?
C22 C23 1.329(14) . ?
C23 C24 1.365(14) . ?
C24 C25 1.411(12) . ?
C25 C26 1.477(12) . ?
C26 C27 1.374(12) . ?
C27 C28 1.404(15) . ?
C28 C29 1.368(14) . ?
C29 C30 1.369(12) . ?
C31 C32 1.420(14) . ?
C32 C33 1.338(15) . ?
C33 C34 1.378(15) . ?
C34 C35 1.369(13) . ?
C35 C36 1.483(13) . ?
C36 C37 1.411(13) . ?
C37 C38 1.340(15) . ?
C38 C39 1.341(14) . ?
C39 C40 1.382(12) . ?
C41' C42 1.55(6) . ?
C41 C42 1.76(4) . ?
C43 C44 1.57(9) . ?
C43 C45 1.87(6) . ?
C44 C46 1.51(9) . ?
C44 C45 1.82(10) . ?
C45 C46 1.06(6) . ?
P1 F6 1.505(8) . ?
P1 F1 1.511(9) . ?
P1 F5 1.533(7) . ?
P1 F3 1.543(7) . ?
P1 F2 1.547(7) . ?
P1 F4 1.559(8) . ?
P2 F9 1.464(13) . ?
P2 F12 1.507(9) . ?
P2 F10 1.551(9) . ?
P2 F7 1.552(14) . ?
P2 F8 1.579(10) . ?
P2 F11 1.618(14) . ?
