#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:16:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179053 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/15/4301539.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_4301539
loop_
_publ_author_name
'Sipke H. Wadman'
'Martin Lutz'
'Duncan M. Tooke'
'Anthony L. Spek'
'František Hartl'
'Remco W. A. Havenith'
'Gerard P. M. van Klink'
'Gerard van Koten'
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
Consequences of N,C,N'- and C,N,N'-Coordination Modes on Electronic and
Photophysical Properties of Cyclometalated Aryl Ruthenium(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1887
_journal_page_last               1900
_journal_paper_doi               10.1021/ic801595m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C34 H26 N5 O2 Ru, F6 P, C2 H3 N'
_chemical_formula_sum            'C36 H29 F6 N6 O2 P Ru'
_chemical_formula_weight         823.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9314(9)
_cell_length_b                   8.9314(9)
_cell_length_c                   42.105(3)
_cell_measurement_reflns_used    156
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.207
_cell_measurement_theta_min      3.252
_cell_volume                     3358.7(5)
_computing_cell_refinement       DIRAX
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'EvalCCD and SADABS'
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            56793
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7554
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0608P)²+0.3309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                6985
_reflns_number_total             7554
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic801595m_si_001_1.cif
_cod_data_source_block           s3386a
_cod_database_code               4301539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'
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 0.67761(2) 1.02215(3) -0.001008(9) 0.01879(7) Uani 1 1 d . . .
O1 O 0.5057(3) 0.9114(3) 0.15863(6) 0.0378(6) Uani 1 1 d . . .
O2 O 0.5859(3) 0.6832(3) 0.14377(6) 0.0341(6) Uani 1 1 d . . .
N2 N 0.6578(3) 0.9638(3) 0.04480(6) 0.0204(5) Uani 1 1 d . . .
N8 N 0.7683(3) 0.7984(3) 0.00018(8) 0.0206(5) Uani 1 1 d . . .
N19 N 0.8910(3) 1.1093(3) -0.00305(7) 0.0218(5) Uani 1 1 d . . .
N25 N 0.6838(3) 1.0931(3) -0.04490(6) 0.0218(5) Uani 1 1 d . . .
N31 N 0.4704(3) 0.9540(3) -0.01695(7) 0.0225(6) Uani 1 1 d . . .
C1 C 0.6981(4) 0.8254(4) 0.05465(7) 0.0221(6) Uani 1 1 d . . .
C3 C 0.5928(4) 1.0629(4) 0.06528(8) 0.0237(6) Uani 1 1 d . . .
C4 C 0.5658(4) 1.0198(4) 0.09648(8) 0.0272(7) Uani 1 1 d . . .
H4 H 0.5224 1.0886 0.1110 0.033 Uiso 1 1 calc R . .
C5 C 0.6022(4) 0.8758(4) 0.10639(8) 0.0259(7) Uani 1 1 d . . .
C6 C 0.6705(4) 0.7768(4) 0.08529(7) 0.0248(7) Uani 1 1 d . . .
H6 H 0.6974 0.6786 0.0918 0.030 Uiso 1 1 calc R . .
C7 C 0.7703(4) 0.7355(4) 0.02955(7) 0.0217(6) Uani 1 1 d . . .
C9 C 0.8321(4) 0.7233(4) -0.02399(8) 0.0244(7) Uani 1 1 d . . .
H9 H 0.8301 0.7666 -0.0446 0.029 Uiso 1 1 calc R . .
C10 C 0.9004(4) 0.5856(4) -0.02006(8) 0.0288(7) Uani 1 1 d . . .
H10 H 0.9431 0.5348 -0.0377 0.035 Uiso 1 1 calc R . .
C11 C 0.9055(4) 0.5229(4) 0.00995(8) 0.0298(8) Uani 1 1 d . . .
H11 H 0.9541 0.4296 0.0133 0.036 Uiso 1 1 calc R . .
C12 C 0.8388(4) 0.5979(4) 0.03506(8) 0.0275(7) Uani 1 1 d . . .
H12 H 0.8397 0.5558 0.0558 0.033 Uiso 1 1 calc R . .
C13 C 0.5559(4) 1.2053(4) 0.04977(8) 0.0254(7) Uani 1 1 d . . .
C14 C 0.5880(4) 1.2145(4) 0.01711(8) 0.0227(7) Uani 1 1 d . . .
C15 C 0.5519(4) 1.3487(4) 0.00165(10) 0.0283(7) Uani 1 1 d . . .
H15 H 0.5732 1.3591 -0.0203 0.034 Uiso 1 1 calc R . .
C16 C 0.4853(5) 1.4676(4) 0.01795(10) 0.0358(9) Uani 1 1 d . . .
H16 H 0.4597 1.5566 0.0068 0.043 Uiso 1 1 calc R . .
C17 C 0.4561(4) 1.4567(4) 0.05027(11) 0.0383(9) Uani 1 1 d . . .
H17 H 0.4120 1.5383 0.0613 0.046 Uiso 1 1 calc R . .
C18 C 0.4915(4) 1.3269(4) 0.06623(10) 0.0337(8) Uani 1 1 d . . .
H18 H 0.4726 1.3193 0.0884 0.040 Uiso 1 1 calc R . .
C20 C 0.9981(4) 1.1065(4) 0.01958(8) 0.0257(7) Uani 1 1 d . . .
H20 H 0.9760 1.0598 0.0393 0.031 Uiso 1 1 calc R . .
C21 C 1.1391(4) 1.1688(4) 0.01530(9) 0.0324(8) Uani 1 1 d . . .
H21 H 1.2106 1.1669 0.0320 0.039 Uiso 1 1 calc R . .
C22 C 1.1736(4) 1.2332(4) -0.01335(10) 0.0340(8) Uani 1 1 d . . .
H22 H 1.2694 1.2767 -0.0167 0.041 Uiso 1 1 calc R . .
C23 C 1.0677(4) 1.2345(4) -0.03740(9) 0.0287(7) Uani 1 1 d . . .
H23 H 1.0909 1.2768 -0.0575 0.034 Uiso 1 1 calc R . .
C24 C 0.9274(4) 1.1732(3) -0.03179(8) 0.0226(6) Uani 1 1 d . . .
C26 C 0.8068(4) 1.1686(4) -0.05542(8) 0.0238(7) Uani 1 1 d . . .
C27 C 0.8068(4) 1.2341(4) -0.08542(9) 0.0327(8) Uani 1 1 d . . .
H27 H 0.8920 1.2872 -0.0929 0.039 Uiso 1 1 calc R . .
C28 C 0.6805(5) 1.2205(4) -0.10417(9) 0.0378(9) Uani 1 1 d . . .
H28 H 0.6791 1.2642 -0.1247 0.045 Uiso 1 1 calc R . .
C29 C 0.5563(4) 1.1438(4) -0.09325(8) 0.0329(8) Uani 1 1 d . . .
H29 H 0.4692 1.1359 -0.1061 0.040 Uiso 1 1 calc R . .
C30 C 0.5601(4) 1.0788(4) -0.06348(8) 0.0250(7) Uani 1 1 d . . .
C32 C 0.4411(4) 0.9927(4) -0.04794(8) 0.0246(7) Uani 1 1 d . . .
C33 C 0.3093(4) 0.9492(4) -0.06278(9) 0.0314(8) Uani 1 1 d . . .
H33 H 0.2916 0.9758 -0.0843 0.038 Uiso 1 1 calc R . .
C34 C 0.2043(4) 0.8672(4) -0.04625(10) 0.0354(8) Uani 1 1 d . . .
H34 H 0.1138 0.8368 -0.0562 0.042 Uiso 1 1 calc R . .
C35 C 0.2324(4) 0.8302(4) -0.01515(10) 0.0332(8) Uani 1 1 d . . .
H35 H 0.1611 0.7741 -0.0034 0.040 Uiso 1 1 calc R . .
C36 C 0.3653(3) 0.8750(3) -0.00099(9) 0.0255(6) Uani 1 1 d . . .
H36 H 0.3830 0.8494 0.0206 0.031 Uiso 1 1 calc R . .
C37 C 0.5586(4) 0.8291(4) 0.13908(8) 0.0290(7) Uani 1 1 d . . .
C38 C 0.5336(4) 0.6206(5) 0.17364(9) 0.0359(9) Uani 1 1 d . . .
H38A H 0.4228 0.6200 0.1744 0.043 Uiso 1 1 calc R . .
H38B H 0.5714 0.6802 0.1918 0.043 Uiso 1 1 calc R . .
C39 C 0.5930(5) 0.4645(6) 0.17510(11) 0.0496(11) Uani 1 1 d . . .
H39A H 0.5596 0.4087 0.1564 0.074 Uiso 1 1 calc R . .
H39B H 0.5558 0.4152 0.1943 0.074 Uiso 1 1 calc R . .
H39C H 0.7027 0.4672 0.1756 0.074 Uiso 1 1 calc R . .
P1 P 0.13901(11) 0.82573(12) 0.09465(2) 0.0368(2) Uani 1 1 d . . .
F1 F 0.0351(7) 0.6830(6) 0.10097(16) 0.0513(14) Uani 0.747(11) 1 d PD A 1
F2 F 0.2352(11) 0.9731(7) 0.08852(19) 0.067(2) Uani 0.747(11) 1 d PD A 1
F3 F 0.1318(7) 0.8661(6) 0.13106(9) 0.0618(15) Uani 0.747(11) 1 d PD A 1
F4 F -0.0108(5) 0.9232(5) 0.08893(13) 0.0620(16) Uani 0.747(11) 1 d PD A 1
F5 F 0.1434(8) 0.7898(9) 0.05857(12) 0.084(2) Uani 0.747(11) 1 d PD A 1
F6 F 0.2832(5) 0.7306(5) 0.10096(16) 0.073(2) Uani 0.747(11) 1 d PD A 1
F1A F 0.0904(19) 0.6529(13) 0.0963(4) 0.096(11) Uani 0.253(11) 1 d PD A 2
F2A F 0.204(2) 0.9914(11) 0.0931(5) 0.060(7) Uani 0.253(11) 1 d PD A 2
F3A F 0.2908(13) 0.7713(15) 0.0763(4) 0.077(5) Uani 0.253(11) 1 d PD A 2
F4A F 0.2293(17) 0.8013(19) 0.1275(2) 0.080(7) Uani 0.253(11) 1 d PD A 2
F5A F 0.0027(13) 0.876(2) 0.1123(4) 0.143(13) Uani 0.253(11) 1 d PD A 2
F6A F 0.0641(18) 0.8417(17) 0.0612(3) 0.095(10) Uani 0.253(11) 1 d PD A 2
N40 N 0.8335(6) 0.1529(8) 0.15077(12) 0.0816(17) Uani 1 1 d . . .
C41 C 0.8683(6) 0.2064(7) 0.12763(13) 0.0579(13) Uani 1 1 d . . .
C42 C 0.9154(7) 0.2740(7) 0.09793(14) 0.0694(16) Uani 1 1 d . . .
H42A H 0.9334 0.3811 0.1012 0.104 Uiso 1 1 calc R . .
H42B H 0.8369 0.2604 0.0819 0.104 Uiso 1 1 calc R . .
H42C H 1.0079 0.2259 0.0906 0.104 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'
F F 0.0171 0.0103 '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'
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
N25 Ru1 N2 174.85(11) . . ?
N25 Ru1 C14 95.25(12) . . ?
N2 Ru1 C14 79.89(12) . . ?
N25 Ru1 N31 79.23(11) . . ?
N2 Ru1 N31 99.04(11) . . ?
C14 Ru1 N31 91.04(13) . . ?
N25 Ru1 N19 79.17(12) . . ?
N2 Ru1 N19 102.71(11) . . ?
C14 Ru1 N19 93.47(12) . . ?
N31 Ru1 N19 158.24(11) . . ?
N25 Ru1 N8 108.17(11) . . ?
N2 Ru1 N8 76.72(11) . . ?
C14 Ru1 N8 156.57(12) . . ?
N31 Ru1 N8 94.08(10) . . ?
N19 Ru1 N8 90.19(10) . . ?
C37 O2 C38 116.3(3) . . ?
C1 N2 C3 120.8(3) . . ?
C1 N2 Ru1 120.6(2) . . ?
C3 N2 Ru1 118.5(2) . . ?
C9 N8 C7 118.5(3) . . ?
C9 N8 Ru1 127.1(2) . . ?
C7 N8 Ru1 114.2(2) . . ?
C20 N19 C24 117.5(3) . . ?
C20 N19 Ru1 128.2(2) . . ?
C24 N19 Ru1 114.3(2) . . ?
C30 N25 C26 120.9(3) . . ?
C30 N25 Ru1 119.4(2) . . ?
C26 N25 Ru1 119.4(2) . . ?
C36 N31 C32 118.0(3) . . ?
C36 N31 Ru1 128.0(2) . . ?
C32 N31 Ru1 114.0(2) . . ?
N2 C1 C6 121.7(3) . . ?
N2 C1 C7 113.2(3) . . ?
C6 C1 C7 125.1(3) . . ?
N2 C3 C4 119.4(3) . . ?
N2 C3 C13 112.1(3) . . ?
C4 C3 C13 128.4(3) . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 C37 118.3(3) . . ?
C6 C5 C37 121.7(3) . . ?
C1 C6 C5 118.3(3) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
N8 C7 C12 121.5(3) . . ?
N8 C7 C1 114.9(3) . . ?
C12 C7 C1 123.6(3) . . ?
N8 C9 C10 122.7(3) . . ?
N8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C7 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C14 C13 C18 121.2(3) . . ?
C14 C13 C3 116.1(3) . . ?
C18 C13 C3 122.7(3) . . ?
C15 C14 C13 117.2(3) . . ?
C15 C14 Ru1 129.5(3) . . ?
C13 C14 Ru1 113.3(2) . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 120.1(4) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
N19 C20 C21 122.9(3) . . ?
N19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
N19 C24 C23 121.7(3) . . ?
N19 C24 C26 114.3(3) . . ?
C23 C24 C26 124.0(3) . . ?
N25 C26 C27 120.2(3) . . ?
N25 C26 C24 112.7(3) . . ?
C27 C26 C24 127.1(3) . . ?
C28 C27 C26 118.8(3) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
N25 C30 C29 120.2(3) . . ?
N25 C30 C32 112.4(3) . . ?
C29 C30 C32 127.4(3) . . ?
N31 C32 C33 121.2(3) . . ?
N31 C32 C30 114.7(3) . . ?
C33 C32 C30 124.1(3) . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
N31 C36 C35 122.0(4) . . ?
N31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
O1 C37 O2 124.5(3) . . ?
O1 C37 C5 124.4(3) . . ?
O2 C37 C5 111.2(3) . . ?
O2 C38 C39 106.3(3) . . ?
O2 C38 H38A 110.5 . . ?
C39 C38 H38A 110.5 . . ?
O2 C38 H38B 110.5 . . ?
C39 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F5 P1 F6 91.9(3) . . ?
F5A P1 F6A 94.1(6) . . ?
F5 P1 F3 178.4(3) . . ?
F6 P1 F3 89.6(3) . . ?
F5A P1 F2A 92.2(6) . . ?
F6A P1 F2A 91.9(7) . . ?
F5 P1 F2 89.9(4) . . ?
F6 P1 F2 91.9(4) . . ?
F3 P1 F2 89.5(3) . . ?
F5 P1 F1 90.7(3) . . ?
F6 P1 F1 90.9(3) . . ?
F3 P1 F1 89.8(3) . . ?
F2 P1 F1 177.1(5) . . ?
F5A P1 F1A 92.7(5) . . ?
F6A P1 F1A 90.6(6) . . ?
F2A P1 F1A 174.4(8) . . ?
F5 P1 F4 89.2(3) . . ?
F6 P1 F4 178.8(3) . . ?
F3 P1 F4 89.3(3) . . ?
F2 P1 F4 88.7(4) . . ?
F1 P1 F4 88.5(3) . . ?
F5A P1 F4A 91.2(5) . . ?
F6A P1 F4A 174.6(7) . . ?
F2A P1 F4A 88.8(7) . . ?
F1A P1 F4A 88.2(6) . . ?
F5A P1 F3A 178.4(7) . . ?
F6A P1 F3A 87.5(5) . . ?
F2A P1 F3A 87.5(5) . . ?
F1A P1 F3A 87.6(6) . . ?
F4A P1 F3A 87.2(4) . . ?
N40 C41 C42 179.0(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 N25 1.954(3) . ?
Ru1 N2 2.006(3) . ?
Ru1 C14 2.043(3) . ?
Ru1 N31 2.061(3) . ?
Ru1 N19 2.061(3) . ?
Ru1 N8 2.157(3) . ?
O1 C37 1.201(5) . ?
O2 C37 1.340(5) . ?
O2 C38 1.453(4) . ?
N2 C1 1.352(4) . ?
N2 C3 1.365(4) . ?
N8 C9 1.346(4) . ?
N8 C7 1.358(5) . ?
N19 C20 1.350(4) . ?
N19 C24 1.377(4) . ?
N25 C30 1.359(4) . ?
N25 C26 1.363(4) . ?
N31 C36 1.353(4) . ?
N31 C32 1.375(4) . ?
C1 C6 1.384(4) . ?
C1 C7 1.476(4) . ?
C3 C4 1.390(5) . ?
C3 C13 1.467(5) . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(5) . ?
C5 C37 1.490(5) . ?
C6 H6 0.9500 . ?
C7 C12 1.393(5) . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.407(5) . ?
C13 C18 1.411(5) . ?
C14 C15 1.402(5) . ?
C15 C16 1.398(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.389(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 C26 1.467(5) . ?
C26 C27 1.392(5) . ?
C27 C28 1.382(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(5) . ?
C29 H29 0.9500 . ?
C30 C32 1.467(5) . ?
C32 C33 1.388(5) . ?
C33 C34 1.378(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C38 C39 1.493(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
P1 F5A 1.495(10) . ?
P1 F5 1.553(5) . ?
P1 F6 1.566(4) . ?
P1 F6A 1.566(9) . ?
P1 F3 1.576(4) . ?
P1 F2A 1.590(9) . ?
P1 F2 1.593(4) . ?
P1 F1 1.600(4) . ?
P1 F1A 1.605(9) . ?
P1 F4 1.614(4) . ?
P1 F4A 1.617(9) . ?
P1 F3A 1.635(9) . ?
N40 C41 1.129(8) . ?
C41 C42 1.451(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
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
C14 Ru1 N2 C1 178.7(3) . . . . ?
N31 Ru1 N2 C1 89.3(2) . . . . ?
N19 Ru1 N2 C1 -90.0(2) . . . . ?
N8 Ru1 N2 C1 -2.8(2) . . . . ?
C14 Ru1 N2 C3 3.3(2) . . . . ?
N31 Ru1 N2 C3 -86.1(2) . . . . ?
N19 Ru1 N2 C3 94.6(2) . . . . ?
N8 Ru1 N2 C3 -178.2(2) . . . . ?
N25 Ru1 N8 C9 5.9(3) . . . . ?
N2 Ru1 N8 C9 -175.8(3) . . . . ?
C14 Ru1 N8 C9 -171.9(3) . . . . ?
N31 Ru1 N8 C9 85.9(3) . . . . ?
N19 Ru1 N8 C9 -72.7(3) . . . . ?
N25 Ru1 N8 C7 -179.9(2) . . . . ?
N2 Ru1 N8 C7 -1.6(2) . . . . ?
C14 Ru1 N8 C7 2.2(4) . . . . ?
N31 Ru1 N8 C7 -99.9(2) . . . . ?
N19 Ru1 N8 C7 101.4(2) . . . . ?
N25 Ru1 N19 C20 -175.9(3) . . . . ?
N2 Ru1 N19 C20 9.0(3) . . . . ?
C14 Ru1 N19 C20 89.4(3) . . . . ?
N31 Ru1 N19 C20 -169.0(3) . . . . ?
N8 Ru1 N19 C20 -67.4(3) . . . . ?
N25 Ru1 N19 C24 1.7(2) . . . . ?
N2 Ru1 N19 C24 -173.4(2) . . . . ?
C14 Ru1 N19 C24 -93.0(2) . . . . ?
N31 Ru1 N19 C24 8.6(4) . . . . ?
N8 Ru1 N19 C24 110.2(2) . . . . ?
C14 Ru1 N25 C30 -85.4(3) . . . . ?
N31 Ru1 N25 C30 4.6(2) . . . . ?
N19 Ru1 N25 C30 -178.0(3) . . . . ?
N8 Ru1 N25 C30 95.4(2) . . . . ?
C14 Ru1 N25 C26 88.5(3) . . . . ?
N31 Ru1 N25 C26 178.5(3) . . . . ?
N19 Ru1 N25 C26 -4.1(2) . . . . ?
N8 Ru1 N25 C26 -90.7(2) . . . . ?
N25 Ru1 N31 C36 177.1(3) . . . . ?
N2 Ru1 N31 C36 -7.9(3) . . . . ?
C14 Ru1 N31 C36 -87.8(3) . . . . ?
N19 Ru1 N31 C36 170.1(3) . . . . ?
N8 Ru1 N31 C36 69.3(3) . . . . ?
N25 Ru1 N31 C32 -1.3(2) . . . . ?
N2 Ru1 N31 C32 173.7(2) . . . . ?
C14 Ru1 N31 C32 93.8(2) . . . . ?
N19 Ru1 N31 C32 -8.3(4) . . . . ?
N8 Ru1 N31 C32 -109.1(2) . . . . ?
C3 N2 C1 C6 2.4(5) . . . . ?
Ru1 N2 C1 C6 -172.8(2) . . . . ?
C3 N2 C1 C7 -178.4(3) . . . . ?
Ru1 N2 C1 C7 6.4(4) . . . . ?
C1 N2 C3 C4 -1.1(5) . . . . ?
Ru1 N2 C3 C4 174.3(2) . . . . ?
C1 N2 C3 C13 -179.2(3) . . . . ?
Ru1 N2 C3 C13 -3.8(4) . . . . ?
N2 C3 C4 C5 -1.2(5) . . . . ?
C13 C3 C4 C5 176.5(3) . . . . ?
C3 C4 C5 C6 2.2(5) . . . . ?
C3 C4 C5 C37 -174.4(3) . . . . ?
N2 C1 C6 C5 -1.4(5) . . . . ?
C7 C1 C6 C5 179.5(3) . . . . ?
C4 C5 C6 C1 -0.9(5) . . . . ?
C37 C5 C6 C1 175.5(3) . . . . ?
C9 N8 C7 C12 1.2(5) . . . . ?
Ru1 N8 C7 C12 -173.5(2) . . . . ?
C9 N8 C7 C1 180.0(3) . . . . ?
Ru1 N8 C7 C1 5.3(3) . . . . ?
N2 C1 C7 N8 -7.5(4) . . . . ?
C6 C1 C7 N8 171.7(3) . . . . ?
N2 C1 C7 C12 171.3(3) . . . . ?
C6 C1 C7 C12 -9.5(5) . . . . ?
C7 N8 C9 C10 -0.5(5) . . . . ?
Ru1 N8 C9 C10 173.4(3) . . . . ?
N8 C9 C10 C11 -0.9(6) . . . . ?
C9 C10 C11 C12 1.6(6) . . . . ?
C10 C11 C12 C7 -1.0(5) . . . . ?
N8 C7 C12 C11 -0.4(5) . . . . ?
C1 C7 C12 C11 -179.1(3) . . . . ?
N2 C3 C13 C14 1.9(4) . . . . ?
C4 C3 C13 C14 -176.0(3) . . . . ?
N2 C3 C13 C18 -178.3(3) . . . . ?
C4 C3 C13 C18 3.9(6) . . . . ?
C18 C13 C14 C15 -0.6(5) . . . . ?
C3 C13 C14 C15 179.2(3) . . . . ?
C18 C13 C14 Ru1 -179.1(3) . . . . ?
C3 C13 C14 Ru1 0.7(4) . . . . ?
N25 Ru1 C14 C15 -2.0(3) . . . . ?
N2 Ru1 C14 C15 179.7(3) . . . . ?
N31 Ru1 C14 C15 -81.3(3) . . . . ?
N19 Ru1 C14 C15 77.4(3) . . . . ?
N8 Ru1 C14 C15 175.9(2) . . . . ?
N25 Ru1 C14 C13 176.2(2) . . . . ?
N2 Ru1 C14 C13 -2.0(2) . . . . ?
N31 Ru1 C14 C13 96.9(2) . . . . ?
N19 Ru1 C14 C13 -104.3(2) . . . . ?
N8 Ru1 C14 C13 -5.8(4) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
Ru1 C14 C15 C16 177.5(3) . . . . ?
C14 C15 C16 C17 1.5(6) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?
C14 C13 C18 C17 1.3(5) . . . . ?
C3 C13 C18 C17 -178.5(3) . . . . ?
C24 N19 C20 C21 2.1(5) . . . . ?
Ru1 N19 C20 C21 179.6(3) . . . . ?
N19 C20 C21 C22 -1.6(6) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C20 N19 C24 C23 -0.8(5) . . . . ?
Ru1 N19 C24 C23 -178.7(2) . . . . ?
C20 N19 C24 C26 178.5(3) . . . . ?
Ru1 N19 C24 C26 0.6(3) . . . . ?
C22 C23 C24 N19 -0.9(5) . . . . ?
C22 C23 C24 C26 179.9(3) . . . . ?
C30 N25 C26 C27 0.8(5) . . . . ?
Ru1 N25 C26 C27 -173.0(3) . . . . ?
C30 N25 C26 C24 179.3(3) . . . . ?
Ru1 N25 C26 C24 5.5(4) . . . . ?
N19 C24 C26 N25 -3.7(4) . . . . ?
C23 C24 C26 N25 175.6(3) . . . . ?
N19 C24 C26 C27 174.6(3) . . . . ?
C23 C24 C26 C27 -6.1(6) . . . . ?
N25 C26 C27 C28 -0.2(5) . . . . ?
C24 C26 C27 C28 -178.5(3) . . . . ?
C26 C27 C28 C29 0.3(6) . . . . ?
C27 C28 C29 C30 -0.9(6) . . . . ?
C26 N25 C30 C29 -1.4(5) . . . . ?
Ru1 N25 C30 C29 172.4(3) . . . . ?
C26 N25 C30 C32 179.4(3) . . . . ?
Ru1 N25 C30 C32 -6.8(4) . . . . ?
C28 C29 C30 N25 1.4(6) . . . . ?
C28 C29 C30 C32 -179.5(3) . . . . ?
C36 N31 C32 C33 -1.6(5) . . . . ?
Ru1 N31 C32 C33 177.0(3) . . . . ?
C36 N31 C32 C30 179.7(3) . . . . ?
Ru1 N31 C32 C30 -1.8(4) . . . . ?
N25 C30 C32 N31 5.3(4) . . . . ?
C29 C30 C32 N31 -173.8(3) . . . . ?
N25 C30 C32 C33 -173.4(3) . . . . ?
C29 C30 C32 C33 7.5(6) . . . . ?
N31 C32 C33 C34 0.9(5) . . . . ?
C30 C32 C33 C34 179.5(3) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C32 N31 C36 C35 1.5(5) . . . . ?
Ru1 N31 C36 C35 -176.9(3) . . . . ?
C34 C35 C36 N31 -0.6(5) . . . . ?
C38 O2 C37 O1 6.2(5) . . . . ?
C38 O2 C37 C5 -173.7(3) . . . . ?
C4 C5 C37 O1 -7.0(6) . . . . ?
C6 C5 C37 O1 176.5(3) . . . . ?
C4 C5 C37 O2 173.0(3) . . . . ?
C6 C5 C37 O2 -3.5(5) . . . . ?
C37 O2 C38 C39 -173.1(3) . . . . ?
