#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:05:35 +0100 (vie 25 de mar de 2016) $
#$Revision: 179825 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/21/7012160.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_7012160
loop_
_publ_author_name
'Metcalfe, Clive'
'Spey, Sharon'
'Adams, Harry'
'Thomas, Jim A.'
_publ_section_title
;
 Extended terpyridyl and triazine complexes of d6-metal centres
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4732
_journal_paper_doi               10.1039/b208211j
_journal_year                    2002
_chemical_formula_sum            'C48 H39 F12 N8 O3 P2 Ru'
_chemical_formula_weight         1166.88
_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                87.481(2)
_cell_angle_beta                 72.803(2)
_cell_angle_gamma                86.833(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5019(13)
_cell_length_b                   13.6177(17)
_cell_length_c                   17.423(2)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    150(2)
_cell_volume                     2375.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.1304
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15285
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.9519
_exptl_absorpt_correction_T_min  0.8258
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0599
_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)+(0.0740P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                6701
_reflns_number_total             10805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208211j.txt
_cod_data_source_block           iaj72m
_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_cell_volume        2375.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012160
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 0.94517(4) 0.75571(3) 0.70932(2) 0.02245(11) Uani 1 1 d . . .
P1 P 0.59413(13) 0.20570(10) 0.97980(8) 0.0368(3) Uani 1 1 d . . .
P2 P 0.54787(15) 0.78334(11) 0.44808(9) 0.0434(4) Uani 1 1 d . . .
N1 N 0.9696(3) 0.8166(3) 0.8133(2) 0.0229(8) Uani 1 1 d . . .
N2 N 0.7850(4) 0.8546(3) 0.7400(2) 0.0241(8) Uani 1 1 d . . .
N3 N 1.2607(4) 0.8138(3) 0.7366(2) 0.0375(10) Uani 1 1 d . . .
N4 N 1.0495(4) 0.8553(3) 0.6243(2) 0.0283(9) Uani 1 1 d . . .
N5 N 0.9099(4) 0.7056(3) 0.6076(2) 0.0284(9) Uani 1 1 d . . .
N6 N 1.0949(4) 0.6453(3) 0.6863(2) 0.0251(8) Uani 1 1 d . . .
N7 N 0.8479(4) 0.6447(3) 0.7847(2) 0.0252(8) Uani 1 1 d . . .
C1 C 0.8558(4) 0.8646(3) 0.8575(2) 0.0233(9) Uani 1 1 d . . .
C2 C 0.8326(4) 0.8849(3) 0.9377(3) 0.0256(10) Uani 1 1 d . . .
H2A H 0.7510 0.9174 0.9663 0.031 Uiso 1 1 calc R . .
C3 C 0.9272(4) 0.8583(3) 0.9769(2) 0.0231(9) Uani 1 1 d . . .
C4 C 1.0477(4) 0.8168(3) 0.9293(2) 0.0263(10) Uani 1 1 d . . .
H4A H 1.1178 0.8015 0.9525 0.032 Uiso 1 1 calc R . .
C5 C 1.0676(4) 0.7974(3) 0.8495(2) 0.0244(10) Uani 1 1 d . . .
C6 C 1.2014(5) 0.7587(4) 0.8017(3) 0.0310(11) Uani 1 1 d . . .
C7 C 1.2614(5) 0.6758(4) 0.8275(3) 0.0418(13) Uani 1 1 d . . .
H7A H 1.2156 0.6389 0.8741 0.050 Uiso 1 1 calc R . .
C8 C 1.3898(6) 0.6485(5) 0.7833(4) 0.0554(17) Uani 1 1 d . . .
H8A H 1.4341 0.5924 0.7998 0.067 Uiso 1 1 calc R . .
C9 C 1.4531(5) 0.7016(5) 0.7164(4) 0.0575(18) Uani 1 1 d . . .
H9A H 1.5406 0.6824 0.6848 0.069 Uiso 1 1 calc R . .
C10 C 1.3871(5) 0.7840(5) 0.6955(3) 0.0499(16) Uani 1 1 d . . .
H10A H 1.4327 0.8222 0.6496 0.060 Uiso 1 1 calc R . .
C11 C 0.9022(5) 0.8716(3) 1.0644(3) 0.0265(10) Uani 1 1 d . . .
C12 C 0.7750(5) 0.8609(4) 1.1177(3) 0.0305(11) Uani 1 1 d . . .
H12A H 0.7025 0.8493 1.0976 0.037 Uiso 1 1 calc R . .
C13 C 0.7535(5) 0.8671(4) 1.1997(3) 0.0346(12) Uani 1 1 d . . .
H13A H 0.6667 0.8593 1.2357 0.042 Uiso 1 1 calc R . .
C14 C 0.8582(5) 0.8847(3) 1.2288(3) 0.0336(12) Uani 1 1 d . . .
H14A H 0.8437 0.8887 1.2850 0.040 Uiso 1 1 calc R . .
C15 C 0.9853(5) 0.8967(4) 1.1760(3) 0.0350(12) Uani 1 1 d . . .
H15A H 1.0572 0.9100 1.1962 0.042 Uiso 1 1 calc R . .
C16 C 1.0066(5) 0.8893(3) 1.0943(3) 0.0281(10) Uani 1 1 d . . .
H16A H 1.0936 0.8964 1.0584 0.034 Uiso 1 1 calc R . .
C17 C 0.7034(4) 0.8818(3) 0.6946(3) 0.0280(10) Uani 1 1 d . . .
H17A H 0.7188 0.8526 0.6439 0.034 Uiso 1 1 calc R . .
C18 C 0.5992(5) 0.9500(4) 0.7191(3) 0.0357(12) Uani 1 1 d . . .
H18A H 0.5453 0.9689 0.6853 0.043 Uiso 1 1 calc R . .
C19 C 0.5739(5) 0.9907(4) 0.7936(3) 0.0378(12) Uani 1 1 d . . .
H19A H 0.5017 1.0373 0.8119 0.045 Uiso 1 1 calc R . .
C20 C 0.6546(5) 0.9629(4) 0.8411(3) 0.0323(11) Uani 1 1 d . . .
H20A H 0.6379 0.9895 0.8928 0.039 Uiso 1 1 calc R . .
C21 C 0.7604(4) 0.8957(3) 0.8127(3) 0.0236(9) Uani 1 1 d . . .
C22 C 1.1168(5) 0.9315(4) 0.6344(3) 0.0346(12) Uani 1 1 d . . .
H22A H 1.1153 0.9469 0.6874 0.042 Uiso 1 1 calc R . .
C23 C 1.1891(5) 0.9893(4) 0.5703(3) 0.0423(13) Uani 1 1 d . . .
H23A H 1.2361 1.0427 0.5800 0.051 Uiso 1 1 calc R . .
C24 C 1.1932(6) 0.9699(4) 0.4937(3) 0.0451(14) Uani 1 1 d . . .
H24A H 1.2451 1.0080 0.4498 0.054 Uiso 1 1 calc R . .
C25 C 1.1200(5) 0.8931(4) 0.4804(3) 0.0370(12) Uani 1 1 d . . .
C26 C 1.0496(5) 0.8370(3) 0.5472(3) 0.0296(11) Uani 1 1 d . . .
C27 C 0.9760(5) 0.7566(4) 0.5390(3) 0.0291(11) Uani 1 1 d . . .
C28 C 0.8438(5) 0.6282(4) 0.6008(3) 0.0366(12) Uani 1 1 d . . .
H28A H 0.7988 0.5922 0.6481 0.044 Uiso 1 1 calc R . .
C29 C 0.8375(5) 0.5974(4) 0.5269(3) 0.0471(14) Uani 1 1 d . . .
H29A H 0.7882 0.5418 0.5244 0.057 Uiso 1 1 calc R . .
C30 C 0.9026(6) 0.6475(4) 0.4578(3) 0.0481(15) Uani 1 1 d . . .
H30A H 0.9003 0.6262 0.4070 0.058 Uiso 1 1 calc R . .
C31 C 0.9725(5) 0.7303(4) 0.4626(3) 0.0402(13) Uani 1 1 d . . .
C32 C 1.0467(6) 0.7899(5) 0.3944(3) 0.0510(16) Uani 1 1 d . . .
H32A H 1.0465 0.7740 0.3419 0.061 Uiso 1 1 calc R . .
C33 C 1.1153(6) 0.8667(4) 0.4032(3) 0.0483(15) Uani 1 1 d . . .
H33A H 1.1616 0.9041 0.3571 0.058 Uiso 1 1 calc R . .
C34 C 0.7219(5) 0.6463(3) 0.8341(3) 0.0300(11) Uani 1 1 d . . .
H34A H 0.6675 0.7049 0.8369 0.036 Uiso 1 1 calc R . .
C35 C 0.6694(5) 0.5649(4) 0.8810(3) 0.0391(12) Uani 1 1 d . . .
H35A H 0.5801 0.5690 0.9149 0.047 Uiso 1 1 calc R . .
C36 C 0.7434(5) 0.4788(4) 0.8795(3) 0.0400(13) Uani 1 1 d . . .
H36A H 0.7067 0.4235 0.9121 0.048 Uiso 1 1 calc R . .
C37 C 0.8756(5) 0.4741(4) 0.8284(3) 0.0351(12) Uani 1 1 d . . .
C38 C 0.9632(6) 0.3872(4) 0.8187(3) 0.0446(14) Uani 1 1 d . . .
H38A H 0.9327 0.3288 0.8487 0.054 Uiso 1 1 calc R . .
C39 C 1.0887(6) 0.3879(4) 0.7673(3) 0.0425(14) Uani 1 1 d . . .
H39A H 1.1445 0.3298 0.7626 0.051 Uiso 1 1 calc R . .
C40 C 1.1395(5) 0.4736(4) 0.7198(3) 0.0331(11) Uani 1 1 d . . .
C41 C 1.2660(5) 0.4764(4) 0.6627(3) 0.0409(13) Uani 1 1 d . . .
H41A H 1.3259 0.4204 0.6551 0.049 Uiso 1 1 calc R . .
C42 C 1.3011(5) 0.5607(4) 0.6185(3) 0.0381(12) Uani 1 1 d . . .
H42A H 1.3852 0.5633 0.5787 0.046 Uiso 1 1 calc R . .
C43 C 1.2142(4) 0.6431(4) 0.6314(3) 0.0316(11) Uani 1 1 d . . .
H43A H 1.2412 0.7009 0.5994 0.038 Uiso 1 1 calc R . .
C44 C 1.0570(5) 0.5589(3) 0.7291(3) 0.0276(10) Uani 1 1 d . . .
C45 C 0.9243(4) 0.5586(3) 0.7826(3) 0.0256(10) Uani 1 1 d . . .
F1 F 0.6886(4) 0.1921(3) 0.89078(19) 0.0701(11) Uani 1 1 d . . .
F2 F 0.7041(4) 0.2697(2) 0.9967(2) 0.0676(11) Uani 1 1 d . . .
F3 F 0.6638(3) 0.1082(2) 1.00708(19) 0.0533(9) Uani 1 1 d . . .
F4 F 0.5054(4) 0.2186(3) 1.0691(2) 0.0801(13) Uani 1 1 d . . .
F5 F 0.4882(3) 0.1396(3) 0.9615(3) 0.0811(13) Uani 1 1 d . . .
F6 F 0.5267(3) 0.3032(3) 0.9521(2) 0.0591(9) Uani 1 1 d . . .
F7 F 0.5624(4) 0.6823(3) 0.4942(2) 0.0791(13) Uani 1 1 d . . .
F8 F 0.5998(4) 0.8369(3) 0.5113(2) 0.0849(13) Uani 1 1 d . . .
F9 F 0.6990(3) 0.7689(3) 0.3927(2) 0.0669(11) Uani 1 1 d . . .
F10 F 0.5368(4) 0.8848(3) 0.4028(2) 0.0932(15) Uani 1 1 d . . .
F11 F 0.5032(5) 0.7252(4) 0.3851(3) 0.1076(16) Uani 1 1 d . . .
F12 F 0.3984(3) 0.7967(3) 0.5027(2) 0.0685(11) Uani 1 1 d . . .
O1S O 1.0652(5) 0.5012(3) 0.9740(3) 0.0767(15) Uani 1 1 d . . .
C1S C 1.1287(7) 0.4014(5) 0.9773(4) 0.0660(19) Uani 1 1 d . . .
H1SB H 1.1336 0.3840 1.0322 0.079 Uiso 1 1 calc R . .
H1SC H 1.0790 0.3510 0.9603 0.079 Uiso 1 1 calc R . .
C2S C 1.2571(14) 0.4099(9) 0.9228(9) 0.185(6) Uani 1 1 d . . .
H2SA H 1.3074 0.3468 0.9207 0.278 Uiso 1 1 calc R . .
H2SB H 1.3037 0.4607 0.9406 0.278 Uiso 1 1 calc R . .
H2SC H 1.2495 0.4282 0.8693 0.278 Uiso 1 1 calc R . .
N1S N 0.3464(8) 0.6004(5) 0.2953(4) 0.0794(19) Uani 1 1 d . . .
O2S O 0.4125(6) 0.5313(5) 0.3008(4) 0.122(2) Uani 1 1 d . . .
O3S O 0.2231(7) 0.5996(5) 0.3271(5) 0.137(3) Uani 1 1 d . . .
C3S C 0.3913(11) 0.6917(7) 0.2521(5) 0.117(4) Uani 1 1 d . . .
H3SA H 0.4886 0.6876 0.2296 0.176 Uiso 1 1 calc R . .
H3SB H 0.3651 0.7465 0.2890 0.176 Uiso 1 1 calc R . .
H3SC H 0.3504 0.7027 0.2084 0.176 Uiso 1 1 calc R . .
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 0.0000 0.0000 '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'
O O 0.0106 0.0060 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 N7 94.37(14) . . ?
N2 Ru1 N4 90.01(14) . . ?
N7 Ru1 N4 173.68(15) . . ?
N2 Ru1 N5 96.86(14) . . ?
N7 Ru1 N5 95.08(15) . . ?
N4 Ru1 N5 79.86(15) . . ?
N2 Ru1 N6 174.08(14) . . ?
N7 Ru1 N6 79.71(14) . . ?
N4 Ru1 N6 95.88(15) . . ?
N5 Ru1 N6 83.63(14) . . ?
N2 Ru1 N1 78.51(14) . . ?
N7 Ru1 N1 86.38(14) . . ?
N4 Ru1 N1 98.97(14) . . ?
N5 Ru1 N1 175.25(14) . . ?
N6 Ru1 N1 101.09(14) . . ?
F4 P1 F5 91.6(2) . . ?
F4 P1 F2 89.7(2) . . ?
F5 P1 F2 178.2(2) . . ?
F4 P1 F1 177.8(2) . . ?
F5 P1 F1 90.0(2) . . ?
F2 P1 F1 88.7(2) . . ?
F4 P1 F6 90.9(2) . . ?
F5 P1 F6 91.7(2) . . ?
F2 P1 F6 89.56(19) . . ?
F1 P1 F6 90.49(19) . . ?
F4 P1 F3 89.58(19) . . ?
F5 P1 F3 88.9(2) . . ?
F2 P1 F3 89.89(19) . . ?
F1 P1 F3 89.00(18) . . ?
F6 P1 F3 179.3(2) . . ?
F11 P2 F10 92.2(3) . . ?
F11 P2 F12 91.2(2) . . ?
F10 P2 F12 91.2(2) . . ?
F11 P2 F8 176.5(3) . . ?
F10 P2 F8 90.3(3) . . ?
F12 P2 F8 91.2(2) . . ?
F11 P2 F7 89.0(3) . . ?
F10 P2 F7 178.5(3) . . ?
F12 P2 F7 89.67(19) . . ?
F8 P2 F7 88.4(2) . . ?
F11 P2 F9 88.5(2) . . ?
F10 P2 F9 89.1(2) . . ?
F12 P2 F9 179.6(2) . . ?
F8 P2 F9 89.1(2) . . ?
F7 P2 F9 90.0(2) . . ?
C1 N1 C5 116.8(4) . . ?
C1 N1 Ru1 112.1(3) . . ?
C5 N1 Ru1 129.4(3) . . ?
C21 N2 C17 118.1(4) . . ?
C21 N2 Ru1 115.9(3) . . ?
C17 N2 Ru1 126.1(3) . . ?
C6 N3 C10 115.9(5) . . ?
C22 N4 C26 117.5(4) . . ?
C22 N4 Ru1 128.9(3) . . ?
C26 N4 Ru1 113.6(3) . . ?
C28 N5 C27 118.5(4) . . ?
C28 N5 Ru1 128.5(3) . . ?
C27 N5 Ru1 112.7(3) . . ?
C43 N6 C44 116.6(4) . . ?
C43 N6 Ru1 129.6(3) . . ?
C44 N6 Ru1 113.5(3) . . ?
C34 N7 C45 117.4(4) . . ?
C34 N7 Ru1 128.4(3) . . ?
C45 N7 Ru1 114.1(3) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 C21 114.9(4) . . ?
C2 C1 C21 122.3(4) . . ?
C1 C2 C3 120.6(4) . . ?
C2 C3 C4 116.0(4) . . ?
C2 C3 C11 122.4(4) . . ?
C4 C3 C11 121.6(4) . . ?
C5 C4 C3 121.8(4) . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 C6 120.0(4) . . ?
C4 C5 C6 118.4(4) . . ?
N3 C6 C7 123.9(5) . . ?
N3 C6 C5 114.8(4) . . ?
C7 C6 C5 121.1(4) . . ?
C8 C7 C6 117.9(5) . . ?
C9 C8 C7 120.2(6) . . ?
C8 C9 C10 118.3(5) . . ?
N3 C10 C9 123.8(6) . . ?
C16 C11 C12 119.2(4) . . ?
C16 C11 C3 120.2(4) . . ?
C12 C11 C3 120.5(4) . . ?
C13 C12 C11 120.6(5) . . ?
C14 C13 C12 119.7(5) . . ?
C13 C14 C15 120.2(4) . . ?
C16 C15 C14 119.7(5) . . ?
C11 C16 C15 120.5(4) . . ?
N2 C17 C18 122.4(4) . . ?
C17 C18 C19 119.1(4) . . ?
C20 C19 C18 119.3(5) . . ?
C19 C20 C21 119.3(5) . . ?
N2 C21 C20 121.8(4) . . ?
N2 C21 C1 114.8(4) . . ?
C20 C21 C1 123.4(4) . . ?
N4 C22 C23 122.3(5) . . ?
C24 C23 C22 120.6(5) . . ?
C23 C24 C25 119.1(5) . . ?
C24 C25 C26 117.8(5) . . ?
C24 C25 C33 124.2(5) . . ?
C26 C25 C33 118.0(5) . . ?
N4 C26 C25 122.6(5) . . ?
N4 C26 C27 115.9(4) . . ?
C25 C26 C27 121.5(4) . . ?
N5 C27 C31 122.0(5) . . ?
N5 C27 C26 117.8(4) . . ?
C31 C27 C26 120.3(5) . . ?
N5 C28 C29 122.5(5) . . ?
C30 C29 C28 119.8(5) . . ?
C29 C30 C31 119.3(5) . . ?
C30 C31 C27 117.8(5) . . ?
C30 C31 C32 125.3(5) . . ?
C27 C31 C32 116.9(5) . . ?
C33 C32 C31 122.2(5) . . ?
C32 C33 C25 121.2(5) . . ?
N7 C34 C35 121.9(4) . . ?
C36 C35 C34 121.5(5) . . ?
C35 C36 C37 118.3(5) . . ?
C45 C37 C36 118.0(4) . . ?
C45 C37 C38 117.7(5) . . ?
C36 C37 C38 124.3(5) . . ?
C39 C38 C37 120.9(5) . . ?
C38 C39 C40 122.0(5) . . ?
C44 C40 C41 117.9(5) . . ?
C44 C40 C39 118.1(5) . . ?
C41 C40 C39 124.1(5) . . ?
C42 C41 C40 118.8(5) . . ?
C41 C42 C43 120.2(5) . . ?
N6 C43 C42 123.4(5) . . ?
N6 C44 C40 123.1(4) . . ?
N6 C44 C45 116.5(4) . . ?
C40 C44 C45 120.3(4) . . ?
N7 C45 C37 122.9(4) . . ?
N7 C45 C44 116.1(4) . . ?
C37 C45 C44 121.0(4) . . ?
O1S O1S C1S 107.2(6) 2_767 . ?
C2S C1S O1S 103.4(7) . . ?
O2S N1S O3S 119.7(8) . . ?
O2S N1S C3S 126.4(9) . . ?
O3S N1S C3S 113.9(8) . . ?
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 2.052(4) . ?
Ru1 N7 2.062(4) . ?
Ru1 N4 2.064(4) . ?
Ru1 N5 2.065(4) . ?
Ru1 N6 2.077(4) . ?
Ru1 N1 2.114(4) . ?
P1 F4 1.571(3) . ?
P1 F5 1.580(4) . ?
P1 F2 1.586(4) . ?
P1 F1 1.587(3) . ?
P1 F6 1.593(3) . ?
P1 F3 1.602(3) . ?
P2 F11 1.572(4) . ?
P2 F10 1.576(4) . ?
P2 F12 1.582(3) . ?
P2 F8 1.585(4) . ?
P2 F7 1.585(4) . ?
P2 F9 1.602(3) . ?
N1 C1 1.364(5) . ?
N1 C5 1.365(5) . ?
N2 C21 1.355(5) . ?
N2 C17 1.357(5) . ?
N3 C6 1.341(6) . ?
N3 C10 1.358(6) . ?
N4 C22 1.334(6) . ?
N4 C26 1.377(6) . ?
N5 C28 1.323(6) . ?
N5 C27 1.372(6) . ?
N6 C43 1.333(5) . ?
N6 C44 1.378(6) . ?
N7 C34 1.348(5) . ?
N7 C45 1.379(5) . ?
C1 C2 1.384(6) . ?
C1 C21 1.477(6) . ?
C2 C3 1.386(6) . ?
C3 C4 1.396(6) . ?
C3 C11 1.486(6) . ?
C4 C5 1.379(6) . ?
C5 C6 1.487(6) . ?
C6 C7 1.384(7) . ?
C7 C8 1.381(7) . ?
C8 C9 1.358(9) . ?
C9 C10 1.379(9) . ?
C11 C16 1.381(6) . ?
C11 C12 1.395(6) . ?
C12 C13 1.383(6) . ?
C13 C14 1.376(7) . ?
C14 C15 1.392(7) . ?
C15 C16 1.383(6) . ?
C17 C18 1.374(6) . ?
C18 C19 1.380(7) . ?
C19 C20 1.378(7) . ?
C20 C21 1.385(6) . ?
C22 C23 1.390(7) . ?
C23 C24 1.360(7) . ?
C24 C25 1.398(8) . ?
C25 C26 1.400(6) . ?
C25 C33 1.422(7) . ?
C26 C27 1.410(7) . ?
C27 C31 1.405(6) . ?
C28 C29 1.391(7) . ?
C29 C30 1.370(8) . ?
C30 C31 1.398(8) . ?
C31 C32 1.454(8) . ?
C32 C33 1.340(9) . ?
C34 C35 1.387(6) . ?
C35 C36 1.367(7) . ?
C36 C37 1.410(7) . ?
C37 C45 1.402(6) . ?
C37 C38 1.442(7) . ?
C38 C39 1.357(7) . ?
C39 C40 1.434(7) . ?
C40 C44 1.395(6) . ?
C40 C41 1.406(7) . ?
C41 C42 1.359(7) . ?
C42 C43 1.389(7) . ?
C44 C45 1.430(6) . ?
O1S O1S 1.402(9) 2_767 ?
O1S C1S 1.487(8) . ?
C1S C2S 1.408(14) . ?
N1S O2S 1.156(7) . ?
N1S O3S 1.250(8) . ?
N1S C3S 1.452(10) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ru1 N1 C1 17.0(3) . . . . ?
N7 Ru1 N1 C1 -78.3(3) . . . . ?
N4 Ru1 N1 C1 105.1(3) . . . . ?
N5 Ru1 N1 C1 29.9(19) . . . . ?
N6 Ru1 N1 C1 -157.0(3) . . . . ?
N2 Ru1 N1 C5 -178.5(4) . . . . ?
N7 Ru1 N1 C5 86.3(4) . . . . ?
N4 Ru1 N1 C5 -90.3(4) . . . . ?
N5 Ru1 N1 C5 -165.5(17) . . . . ?
N6 Ru1 N1 C5 7.6(4) . . . . ?
N7 Ru1 N2 C21 75.5(3) . . . . ?
N4 Ru1 N2 C21 -109.1(3) . . . . ?
N5 Ru1 N2 C21 171.1(3) . . . . ?
N6 Ru1 N2 C21 76.8(15) . . . . ?
N1 Ru1 N2 C21 -9.9(3) . . . . ?
N7 Ru1 N2 C17 -104.6(4) . . . . ?
N4 Ru1 N2 C17 70.8(4) . . . . ?
N5 Ru1 N2 C17 -8.9(4) . . . . ?
N6 Ru1 N2 C17 -103.3(14) . . . . ?
N1 Ru1 N2 C17 170.0(4) . . . . ?
N2 Ru1 N4 C22 81.4(4) . . . . ?
N7 Ru1 N4 C22 -144.6(13) . . . . ?
N5 Ru1 N4 C22 178.4(4) . . . . ?
N6 Ru1 N4 C22 -99.2(4) . . . . ?
N1 Ru1 N4 C22 3.0(4) . . . . ?
N2 Ru1 N4 C26 -100.0(3) . . . . ?
N7 Ru1 N4 C26 34.0(15) . . . . ?
N5 Ru1 N4 C26 -3.0(3) . . . . ?
N6 Ru1 N4 C26 79.4(3) . . . . ?
N1 Ru1 N4 C26 -178.3(3) . . . . ?
N2 Ru1 N5 C28 -94.1(4) . . . . ?
N7 Ru1 N5 C28 1.0(4) . . . . ?
N4 Ru1 N5 C28 177.1(4) . . . . ?
N6 Ru1 N5 C28 80.0(4) . . . . ?
N1 Ru1 N5 C28 -106.8(18) . . . . ?
N2 Ru1 N5 C27 92.4(3) . . . . ?
N7 Ru1 N5 C27 -172.6(3) . . . . ?
N4 Ru1 N5 C27 3.6(3) . . . . ?
N6 Ru1 N5 C27 -93.6(3) . . . . ?
N1 Ru1 N5 C27 79.6(18) . . . . ?
N2 Ru1 N6 C43 171.6(13) . . . . ?
N7 Ru1 N6 C43 173.0(4) . . . . ?
N4 Ru1 N6 C43 -2.5(4) . . . . ?
N5 Ru1 N6 C43 76.6(4) . . . . ?
N1 Ru1 N6 C43 -102.8(4) . . . . ?
N2 Ru1 N6 C44 -0.8(16) . . . . ?
N7 Ru1 N6 C44 0.6(3) . . . . ?
N4 Ru1 N6 C44 -174.9(3) . . . . ?
N5 Ru1 N6 C44 -95.8(3) . . . . ?
N1 Ru1 N6 C44 84.8(3) . . . . ?
N2 Ru1 N7 C34 0.0(4) . . . . ?
N4 Ru1 N7 C34 -133.8(13) . . . . ?
N5 Ru1 N7 C34 -97.3(4) . . . . ?
N6 Ru1 N7 C34 -179.9(4) . . . . ?
N1 Ru1 N7 C34 78.2(4) . . . . ?
N2 Ru1 N7 C45 179.8(3) . . . . ?
N4 Ru1 N7 C45 46.0(15) . . . . ?
N5 Ru1 N7 C45 82.5(3) . . . . ?
N6 Ru1 N7 C45 -0.1(3) . . . . ?
N1 Ru1 N7 C45 -102.0(3) . . . . ?
C5 N1 C1 C2 -6.4(6) . . . . ?
Ru1 N1 C1 C2 160.3(4) . . . . ?
C5 N1 C1 C21 172.1(4) . . . . ?
Ru1 N1 C1 C21 -21.2(5) . . . . ?
N1 C1 C2 C3 1.2(7) . . . . ?
C21 C1 C2 C3 -177.2(4) . . . . ?
C1 C2 C3 C4 4.1(7) . . . . ?
C1 C2 C3 C11 -175.1(4) . . . . ?
C2 C3 C4 C5 -4.3(7) . . . . ?
C11 C3 C4 C5 175.0(4) . . . . ?
C1 N1 C5 C4 6.2(6) . . . . ?
Ru1 N1 C5 C4 -157.8(3) . . . . ?
C1 N1 C5 C6 -171.1(4) . . . . ?
Ru1 N1 C5 C6 24.9(6) . . . . ?
C3 C4 C5 N1 -0.9(7) . . . . ?
C3 C4 C5 C6 176.4(4) . . . . ?
C10 N3 C6 C7 -0.2(7) . . . . ?
C10 N3 C6 C5 175.2(4) . . . . ?
N1 C5 C6 N3 55.4(6) . . . . ?
C4 C5 C6 N3 -122.0(5) . . . . ?
N1 C5 C6 C7 -129.0(5) . . . . ?
C4 C5 C6 C7 53.6(7) . . . . ?
N3 C6 C7 C8 0.0(8) . . . . ?
C5 C6 C7 C8 -175.1(5) . . . . ?
C6 C7 C8 C9 -0.8(8) . . . . ?
C7 C8 C9 C10 1.7(9) . . . . ?
C6 N3 C10 C9 1.3(8) . . . . ?
C8 C9 C10 N3 -2.0(9) . . . . ?
C2 C3 C11 C16 -149.5(4) . . . . ?
C4 C3 C11 C16 31.3(7) . . . . ?
C2 C3 C11 C12 34.1(6) . . . . ?
C4 C3 C11 C12 -145.1(5) . . . . ?
C16 C11 C12 C13 -0.5(7) . . . . ?
C3 C11 C12 C13 175.9(4) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C13 C14 C15 C16 -1.1(7) . . . . ?
C12 C11 C16 C15 -0.3(7) . . . . ?
C3 C11 C16 C15 -176.7(4) . . . . ?
C14 C15 C16 C11 1.1(7) . . . . ?
C21 N2 C17 C18 1.0(7) . . . . ?
Ru1 N2 C17 C18 -178.9(3) . . . . ?
N2 C17 C18 C19 -1.8(7) . . . . ?
C17 C18 C19 C20 0.8(8) . . . . ?
C18 C19 C20 C21 0.8(8) . . . . ?
C17 N2 C21 C20 0.6(6) . . . . ?
Ru1 N2 C21 C20 -179.4(3) . . . . ?
C17 N2 C21 C1 -178.2(4) . . . . ?
Ru1 N2 C21 C1 1.7(5) . . . . ?
C19 C20 C21 N2 -1.5(7) . . . . ?
C19 C20 C21 C1 177.2(4) . . . . ?
N1 C1 C21 N2 13.5(6) . . . . ?
C2 C1 C21 N2 -168.1(4) . . . . ?
N1 C1 C21 C20 -165.4(4) . . . . ?
C2 C1 C21 C20 13.1(7) . . . . ?
C26 N4 C22 C23 -2.4(7) . . . . ?
Ru1 N4 C22 C23 176.2(4) . . . . ?
N4 C22 C23 C24 0.3(8) . . . . ?
C22 C23 C24 C25 2.1(8) . . . . ?
C23 C24 C25 C26 -2.4(8) . . . . ?
C23 C24 C25 C33 179.2(5) . . . . ?
C22 N4 C26 C25 2.0(7) . . . . ?
Ru1 N4 C26 C25 -176.8(4) . . . . ?
C22 N4 C26 C27 -179.2(4) . . . . ?
Ru1 N4 C26 C27 2.0(5) . . . . ?
C24 C25 C26 N4 0.4(7) . . . . ?
C33 C25 C26 N4 178.8(4) . . . . ?
C24 C25 C26 C27 -178.3(4) . . . . ?
C33 C25 C26 C27 0.1(7) . . . . ?
C28 N5 C27 C31 1.6(7) . . . . ?
Ru1 N5 C27 C31 175.9(4) . . . . ?
C28 N5 C27 C26 -178.0(4) . . . . ?
Ru1 N5 C27 C26 -3.7(5) . . . . ?
N4 C26 C27 N5 1.2(6) . . . . ?
C25 C26 C27 N5 180.0(4) . . . . ?
N4 C26 C27 C31 -178.4(4) . . . . ?
C25 C26 C27 C31 0.4(7) . . . . ?
C27 N5 C28 C29 -0.8(7) . . . . ?
Ru1 N5 C28 C29 -174.0(4) . . . . ?
N5 C28 C29 C30 0.7(8) . . . . ?
C28 C29 C30 C31 -1.3(8) . . . . ?
C29 C30 C31 C27 2.0(8) . . . . ?
C29 C30 C31 C32 179.5(5) . . . . ?
N5 C27 C31 C30 -2.2(7) . . . . ?
C26 C27 C31 C30 177.4(4) . . . . ?
N5 C27 C31 C32 -180.0(4) . . . . ?
C26 C27 C31 C32 -0.4(7) . . . . ?
C30 C31 C32 C33 -177.7(5) . . . . ?
C27 C31 C32 C33 -0.1(8) . . . . ?
C31 C32 C33 C25 0.7(9) . . . . ?
C24 C25 C33 C32 177.7(5) . . . . ?
C26 C25 C33 C32 -0.7(8) . . . . ?
C45 N7 C34 C35 -0.5(7) . . . . ?
Ru1 N7 C34 C35 179.3(4) . . . . ?
N7 C34 C35 C36 0.2(8) . . . . ?
C34 C35 C36 C37 -0.4(8) . . . . ?
C35 C36 C37 C45 0.8(7) . . . . ?
C35 C36 C37 C38 -177.8(5) . . . . ?
C45 C37 C38 C39 0.3(8) . . . . ?
C36 C37 C38 C39 178.9(5) . . . . ?
C37 C38 C39 C40 -0.7(8) . . . . ?
C38 C39 C40 C44 1.5(8) . . . . ?
C38 C39 C40 C41 -176.5(5) . . . . ?
C44 C40 C41 C42 -1.1(7) . . . . ?
C39 C40 C41 C42 177.0(5) . . . . ?
C40 C41 C42 C43 1.6(7) . . . . ?
C44 N6 C43 C42 -2.7(7) . . . . ?
Ru1 N6 C43 C42 -174.8(4) . . . . ?
C41 C42 C43 N6 0.3(8) . . . . ?
C43 N6 C44 C40 3.2(6) . . . . ?
Ru1 N6 C44 C40 176.6(4) . . . . ?
C43 N6 C44 C45 -174.4(4) . . . . ?
Ru1 N6 C44 C45 -1.0(5) . . . . ?
C41 C40 C44 N6 -1.4(7) . . . . ?
C39 C40 C44 N6 -179.5(4) . . . . ?
C41 C40 C44 C45 176.2(4) . . . . ?
C39 C40 C44 C45 -2.0(7) . . . . ?
C34 N7 C45 C37 1.0(6) . . . . ?
Ru1 N7 C45 C37 -178.8(4) . . . . ?
C34 N7 C45 C44 179.4(4) . . . . ?
Ru1 N7 C45 C44 -0.4(5) . . . . ?
C36 C37 C45 N7 -1.2(7) . . . . ?
C38 C37 C45 N7 177.5(4) . . . . ?
C36 C37 C45 C44 -179.5(4) . . . . ?
C38 C37 C45 C44 -0.8(7) . . . . ?
N6 C44 C45 N7 1.0(6) . . . . ?
C40 C44 C45 N7 -176.7(4) . . . . ?
N6 C44 C45 C37 179.4(4) . . . . ?
C40 C44 C45 C37 1.7(7) . . . . ?
O1S O1S C1S C2S 178.9(8) 2_767 . . . ?
