#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051770.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_7051770
loop_
_publ_author_name
'Wei, Qiao-Hua'
'Argent, Stephen P.'
'Adams, Harry'
'Ward, Michael D.'
_publ_section_title
;
 Post-coordination functionalisation of pyrazolyl-based ligands as a
 route to polynuclear complexes based on an inert RuIIN6 core
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              73
_journal_paper_doi               10.1039/b708572a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C116 H84 F12 N22 P2 Ru'
_chemical_formula_weight         2177.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                   27.3364(11)
_cell_length_b                   15.9057(6)
_cell_length_c                   24.5589(9)
_cell_measurement_temperature    100(2)
_cell_volume                     10678.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-2 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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            175242
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_correction_T_min  0.9150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         9418
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0599
_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)+(0.1131P)²+11.5267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                7566
_reflns_number_total             9418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708572a.txt
_cod_data_source_block           RuL2
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               7051770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -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_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 0.2500 0.0000 0.467101(15) 0.03041(15) Uani 1 2 d S . .
N11 N -0.07766(12) 0.3146(2) 0.40343(13) 0.0493(8) Uani 1 1 d . . .
C12 C -0.08411(11) 0.2569(2) 0.36477(13) 0.0330(7) Uani 1 1 d . . .
C13 C -0.11690(12) 0.2684(2) 0.32204(13) 0.0354(8) Uani 1 1 d . . .
H13A H -0.1210 0.2259 0.2953 0.042 Uiso 1 1 calc R . .
C14 C -0.14327(13) 0.3420(2) 0.31891(14) 0.0388(8) Uani 1 1 d . . .
H14A H -0.1660 0.3505 0.2902 0.047 Uiso 1 1 calc R . .
C15 C -0.13633(14) 0.4029(2) 0.35785(16) 0.0472(9) Uani 1 1 d . . .
H15A H -0.1536 0.4547 0.3565 0.057 Uiso 1 1 calc R . .
C16 C -0.10318(17) 0.3861(3) 0.39922(18) 0.0588(12) Uani 1 1 d . . .
H16A H -0.0983 0.4279 0.4263 0.071 Uiso 1 1 calc R . .
N21 N -0.06318(10) 0.11892(17) 0.33237(11) 0.0333(6) Uani 1 1 d . . .
C22 C -0.03503(12) 0.0497(2) 0.33354(13) 0.0341(7) Uani 1 1 d . . .
C23 C 0.00184(12) 0.0381(2) 0.37124(14) 0.0366(8) Uani 1 1 d . . .
H23A H 0.0212 -0.0115 0.3703 0.044 Uiso 1 1 calc R . .
C24 C 0.01056(12) 0.0992(2) 0.41046(14) 0.0358(8) Uani 1 1 d . . .
C25 C -0.01785(12) 0.1714(2) 0.40829(13) 0.0353(7) Uani 1 1 d . . .
H25A H -0.0127 0.2154 0.4339 0.042 Uiso 1 1 calc R . .
C26 C -0.05384(11) 0.1793(2) 0.36857(13) 0.0326(7) Uani 1 1 d . . .
N31 N -0.00847(10) -0.07287(19) 0.28497(12) 0.0394(7) Uani 1 1 d . . .
C32 C -0.04471(12) -0.0170(2) 0.29265(13) 0.0328(7) Uani 1 1 d . . .
C33 C -0.08906(13) -0.0227(2) 0.26542(14) 0.0374(8) Uani 1 1 d . . .
H33A H -0.1136 0.0188 0.2706 0.045 Uiso 1 1 calc R . .
C34 C -0.09686(13) -0.0892(2) 0.23090(14) 0.0405(8) Uani 1 1 d . . .
H34A H -0.1272 -0.0948 0.2124 0.049 Uiso 1 1 calc R . .
C35 C -0.06063(14) -0.1473(2) 0.22345(14) 0.0402(8) Uani 1 1 d . . .
H35A H -0.0654 -0.1944 0.2003 0.048 Uiso 1 1 calc R . .
C36 C -0.01693(14) -0.1355(2) 0.25055(15) 0.0426(8) Uani 1 1 d . . .
H36A H 0.0087 -0.1747 0.2442 0.051 Uiso 1 1 calc R . .
C41 C 0.07444(13) 0.1517(2) 0.47497(14) 0.0390(8) Uani 1 1 d . . .
H41A H 0.0678 0.2075 0.4634 0.047 Uiso 1 1 calc R . .
C42 C 0.04816(12) 0.0847(2) 0.45301(14) 0.0366(8) Uani 1 1 d . . .
C43 C 0.05808(14) 0.0039(2) 0.47158(15) 0.0399(8) Uani 1 1 d . . .
H43A H 0.0402 -0.0423 0.4572 0.048 Uiso 1 1 calc R . .
C44 C 0.09350(13) -0.0102(2) 0.51067(15) 0.0398(8) Uani 1 1 d . . .
H44A H 0.0997 -0.0658 0.5230 0.048 Uiso 1 1 calc R . .
C45 C 0.12005(11) 0.0563(2) 0.53207(12) 0.0328(7) Uani 1 1 d . . .
C46 C 0.11050(13) 0.1367(2) 0.51379(15) 0.0401(8) Uani 1 1 d . . .
H46A H 0.1288 0.1825 0.5279 0.048 Uiso 1 1 calc R . .
C47 C 0.15873(12) 0.0429(2) 0.57558(13) 0.0345(7) Uani 1 1 d . . .
H47A H 0.1843 0.0865 0.5719 0.041 Uiso 1 1 calc R . .
H47B H 0.1436 0.0491 0.6120 0.041 Uiso 1 1 calc R . .
N51 N 0.21111(9) -0.05973(18) 0.52957(10) 0.0315(6) Uani 1 1 d . . .
N52 N 0.18116(9) -0.03969(18) 0.57144(10) 0.0308(6) Uani 1 1 d . . .
C53 C 0.17331(12) -0.1071(2) 0.60354(13) 0.0353(8) Uani 1 1 d . . .
H53A H 0.1533 -0.1080 0.6352 0.042 Uiso 1 1 calc R . .
C54 C 0.19867(12) -0.1736(2) 0.58319(14) 0.0357(7) Uani 1 1 d . . .
H54A H 0.1998 -0.2293 0.5971 0.043 Uiso 1 1 calc R . .
C55 C 0.22273(12) -0.1418(2) 0.53715(13) 0.0323(7) Uani 1 1 d . . .
N61 N 0.27502(10) -0.11979(18) 0.46399(11) 0.0341(6) Uani 1 1 d . . .
C62 C 0.25696(12) -0.1780(2) 0.49845(15) 0.0369(8) Uani 1 1 d . . .
C63 C 0.27030(16) -0.2616(2) 0.49383(17) 0.0484(9) Uani 1 1 d . . .
H63A H 0.2582 -0.3022 0.5188 0.058 Uiso 1 1 calc R . .
C64 C 0.30175(17) -0.2852(3) 0.45206(19) 0.0582(11) Uani 1 1 d . . .
H64A H 0.3107 -0.3425 0.4478 0.070 Uiso 1 1 calc R . .
C65 C 0.31987(16) -0.2256(3) 0.41680(17) 0.0526(10) Uani 1 1 d . . .
H65A H 0.3414 -0.2412 0.3881 0.063 Uiso 1 1 calc R . .
C66 C 0.30620(13) -0.1424(2) 0.42386(14) 0.0401(8) Uani 1 1 d . . .
N71 N 0.30293(12) 0.00490(18) 0.40509(12) 0.0388(7) Uani 1 1 d . . .
N72 N 0.32150(14) 0.0584(2) 0.36792(13) 0.0531(9) Uani 1 1 d . . .
C73 C 0.3504(2) 0.0173(3) 0.3325(2) 0.0795(18) Uani 1 1 d . . .
H73A H 0.3677 0.0422 0.3030 0.095 Uiso 1 1 calc R . .
C74 C 0.35089(19) -0.0644(3) 0.34561(19) 0.0686(14) Uani 1 1 d . . .
H74A H 0.3680 -0.1084 0.3276 0.082 Uiso 1 1 calc R . .
C75 C 0.32121(14) -0.0711(2) 0.39100(15) 0.0441(9) Uani 1 1 d . . .
C81 C 0.31642(16) 0.1504(2) 0.37253(17) 0.0503(10) Uani 1 1 d . . .
H81A H 0.2903 0.1638 0.3990 0.060 Uiso 1 1 calc R . .
H81B H 0.3068 0.1740 0.3368 0.060 Uiso 1 1 calc R . .
C82 C 0.36333(15) 0.1901(2) 0.39066(15) 0.0450(9) Uani 1 1 d . . .
C83 C 0.40074(17) 0.2056(3) 0.35317(17) 0.0612(12) Uani 1 1 d . . .
H83A H 0.3957 0.1933 0.3157 0.073 Uiso 1 1 calc R . .
C84 C 0.44432(16) 0.2381(3) 0.36984(16) 0.0585(11) Uani 1 1 d . . .
H84A H 0.4694 0.2469 0.3437 0.070 Uiso 1 1 calc R . .
C85 C 0.45317(14) 0.2591(2) 0.42440(15) 0.0441(9) Uani 1 1 d . . .
C86 C 0.41554(14) 0.2453(2) 0.46145(15) 0.0443(9) Uani 1 1 d . . .
H86A H 0.4200 0.2593 0.4987 0.053 Uiso 1 1 calc R . .
C87 C 0.37161(15) 0.2113(2) 0.44433(15) 0.0457(9) Uani 1 1 d . . .
H87A H 0.3464 0.2023 0.4703 0.055 Uiso 1 1 calc R . .
N91 N 0.63119(11) 0.2373(2) 0.36152(12) 0.0446(7) Uani 1 1 d . . .
C92 C 0.63125(13) 0.3056(2) 0.39393(14) 0.0416(8) Uani 1 1 d . . .
C93 C 0.67064(14) 0.3599(3) 0.39676(15) 0.0470(9) Uani 1 1 d . . .
H93A H 0.6701 0.4068 0.4207 0.056 Uiso 1 1 calc R . .
C94 C 0.71082(14) 0.3445(3) 0.36407(16) 0.0513(10) Uani 1 1 d . . .
H94A H 0.7380 0.3817 0.3645 0.062 Uiso 1 1 calc R . .
C95 C 0.71096(14) 0.2749(3) 0.33086(15) 0.0501(10) Uani 1 1 d . . .
H95A H 0.7383 0.2631 0.3083 0.060 Uiso 1 1 calc R . .
C96 C 0.67123(14) 0.2231(3) 0.33085(15) 0.0486(10) Uani 1 1 d . . .
H96A H 0.6718 0.1748 0.3082 0.058 Uiso 1 1 calc R . .
N101 N 0.58925(11) 0.3744(2) 0.46848(12) 0.0430(7) Uani 1 1 d . . .
C102 C 0.54832(14) 0.3876(2) 0.49830(15) 0.0433(9) Uani 1 1 d . . .
C103 C 0.50361(13) 0.3514(2) 0.48536(15) 0.0437(9) Uani 1 1 d . . .
H10B H 0.4755 0.3638 0.5066 0.052 Uiso 1 1 calc R . .
C104 C 0.50013(14) 0.2968(2) 0.44104(14) 0.0425(9) Uani 1 1 d . . .
C105 C 0.54282(13) 0.2802(2) 0.41238(14) 0.0425(9) Uani 1 1 d . . .
H10A H 0.5425 0.2411 0.3832 0.051 Uiso 1 1 calc R . .
C106 C 0.58589(13) 0.3206(2) 0.42625(14) 0.0409(8) Uani 1 1 d . . .
N111 N 0.51206(14) 0.4555(2) 0.57550(15) 0.0596(9) Uani 1 1 d . . .
C112 C 0.55319(16) 0.4422(3) 0.54695(17) 0.0522(10) Uani 1 1 d . . .
C113 C 0.5969(2) 0.4771(4) 0.5615(2) 0.0859(18) Uani 1 1 d . . .
H11A H 0.6251 0.4687 0.5396 0.103 Uiso 1 1 calc R . .
C114 C 0.5996(3) 0.5247(5) 0.6083(3) 0.111(2) Uani 1 1 d . . .
H11D H 0.6297 0.5499 0.6188 0.133 Uiso 1 1 calc R . .
C115 C 0.5586(2) 0.5352(4) 0.6394(2) 0.0884(17) Uani 1 1 d . . .
H11C H 0.5599 0.5651 0.6728 0.106 Uiso 1 1 calc R . .
C116 C 0.5157(2) 0.5014(3) 0.6210(2) 0.0715(15) Uani 1 1 d . . .
H11B H 0.4869 0.5110 0.6417 0.086 Uiso 1 1 calc R . .
P1 P 0.26872(13) 0.1429(2) 0.20151(13) 0.0817(8) Uani 0.50 1 d P . .
P2 P 0.2500 0.0000 0.73121(5) 0.0335(3) Uani 1 2 d S . .
F1 F 0.2923(3) 0.1646(5) 0.1449(3) 0.0946(19) Uani 0.50 1 d P . .
F2 F 0.2940(3) 0.0621(8) 0.2038(4) 0.163(5) Uani 0.50 1 d P . .
F3 F 0.2453(3) 0.2350(5) 0.2045(3) 0.105(2) Uani 0.50 1 d P . .
F4 F 0.2198(3) 0.1115(4) 0.1739(3) 0.098(2) Uani 0.50 1 d P . .
F5 F 0.2468(3) 0.1212(6) 0.2572(3) 0.126(3) Uani 0.50 1 d P . .
F6 F 0.3210(2) 0.1675(4) 0.2281(2) 0.0785(17) Uani 0.50 1 d P . .
F7 F 0.21046(16) 0.01644(19) 0.68677(17) 0.1162(16) Uani 1 1 d . . .
F8 F 0.28884(13) -0.0137(2) 0.77787(16) 0.0990(12) Uani 1 1 d . . .
F9 F 0.26326(9) 0.09790(14) 0.73140(9) 0.0551(6) Uani 1 1 d . . .
C201 C 0.0236(4) 0.2500 0.2500 0.133(4) Uani 1 2 d SD . .
H201 H -0.0112 0.2500 0.2500 0.159 Uiso 1 2 calc SR . .
C202 C 0.0470(3) 0.3070(6) 0.2852(4) 0.147(3) Uani 1 1 d D . .
H202 H 0.0289 0.3458 0.3066 0.177 Uiso 1 1 calc R . .
C203 C 0.0974(4) 0.3039(6) 0.2873(5) 0.178(6) Uani 1 1 d D . .
H203 H 0.1153 0.3367 0.3127 0.213 Uiso 1 1 calc R . .
C204 C 0.1216(6) 0.2500 0.2500 0.231(15) Uani 1 2 d SD . .
H204 H 0.1563 0.2500 0.2500 0.278 Uiso 1 2 calc SR . .
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
N61 Ru1 N61 175.67(15) . 2 ?
N61 Ru1 N51 106.43(11) . 2 ?
N61 Ru1 N51 76.84(11) 2 2 ?
N61 Ru1 N51 76.84(11) . . ?
N61 Ru1 N51 106.43(11) 2 . ?
N51 Ru1 N51 85.80(15) 2 . ?
N61 Ru1 N71 99.80(11) . 2 ?
N61 Ru1 N71 77.00(11) 2 2 ?
N51 Ru1 N71 153.75(11) 2 2 ?
N51 Ru1 N71 99.47(11) . 2 ?
N61 Ru1 N71 77.00(11) . . ?
N61 Ru1 N71 99.80(11) 2 . ?
N51 Ru1 N71 99.47(11) 2 . ?
N51 Ru1 N71 153.75(11) . . ?
N71 Ru1 N71 87.15(17) 2 . ?
C12 N11 C16 117.5(3) . . ?
N11 C12 C13 122.1(3) . . ?
N11 C12 C26 116.9(3) . . ?
C13 C12 C26 120.9(3) . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 117.6(3) . . ?
C14 C15 H15A 121.2 . . ?
C16 C15 H15A 121.2 . . ?
N11 C16 C15 124.2(4) . . ?
N11 C16 H16A 117.9 . . ?
C15 C16 H16A 117.9 . . ?
C26 N21 C22 117.8(3) . . ?
N21 C22 C23 122.8(3) . . ?
N21 C22 C32 118.0(3) . . ?
C23 C22 C32 119.2(3) . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C23 C24 C25 117.1(3) . . ?
C23 C24 C42 120.0(3) . . ?
C25 C24 C42 122.9(3) . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
N21 C26 C25 122.6(3) . . ?
N21 C26 C12 116.7(3) . . ?
C25 C26 C12 120.8(3) . . ?
C36 N31 C32 117.2(3) . . ?
N31 C32 C33 122.2(3) . . ?
N31 C32 C22 115.9(3) . . ?
C33 C32 C22 121.9(3) . . ?
C34 C33 C32 118.9(3) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C34 C35 C36 118.1(3) . . ?
C34 C35 H35A 121.0 . . ?
C36 C35 H35A 121.0 . . ?
N31 C36 C35 124.0(3) . . ?
N31 C36 H36A 118.0 . . ?
C35 C36 H36A 118.0 . . ?
C46 C41 C42 120.0(3) . . ?
C46 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C43 C42 C41 118.6(3) . . ?
C43 C42 C24 120.6(3) . . ?
C41 C42 C24 120.8(3) . . ?
C44 C43 C42 120.9(3) . . ?
C44 C43 H43A 119.5 . . ?
C42 C43 H43A 119.5 . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C46 C45 C44 119.0(3) . . ?
C46 C45 C47 119.4(3) . . ?
C44 C45 C47 121.6(3) . . ?
C45 C46 C41 121.0(3) . . ?
C45 C46 H46A 119.5 . . ?
C41 C46 H46A 119.5 . . ?
N52 C47 C45 111.8(3) . . ?
N52 C47 H47A 109.3 . . ?
C45 C47 H47A 109.3 . . ?
N52 C47 H47B 109.3 . . ?
C45 C47 H47B 109.3 . . ?
H47A C47 H47B 107.9 . . ?
N52 N51 C55 105.3(3) . . ?
N52 N51 Ru1 139.2(2) . . ?
C55 N51 Ru1 114.7(2) . . ?
C53 N52 N51 110.7(3) . . ?
C53 N52 C47 127.7(3) . . ?
N51 N52 C47 121.4(3) . . ?
N52 C53 C54 108.8(3) . . ?
N52 C53 H53A 125.6 . . ?
C54 C53 H53A 125.6 . . ?
C53 C54 C55 104.8(3) . . ?
C53 C54 H54A 127.6 . . ?
C55 C54 H54A 127.6 . . ?
N51 C55 C54 110.4(3) . . ?
N51 C55 C62 116.3(3) . . ?
C54 C55 C62 133.3(3) . . ?
C62 N61 C66 120.3(3) . . ?
C62 N61 Ru1 119.9(2) . . ?
C66 N61 Ru1 119.4(2) . . ?
N61 C62 C63 120.8(3) . . ?
N61 C62 C55 111.9(3) . . ?
C63 C62 C55 127.2(3) . . ?
C62 C63 C64 118.9(4) . . ?
C62 C63 H63A 120.5 . . ?
C64 C63 H63A 120.5 . . ?
C65 C64 C63 120.0(4) . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C64 C65 C66 118.8(4) . . ?
C64 C65 H65A 120.6 . . ?
C66 C65 H65A 120.6 . . ?
N61 C66 C65 121.1(3) . . ?
N61 C66 C75 112.0(3) . . ?
C65 C66 C75 126.9(3) . . ?
N72 N71 C75 104.6(3) . . ?
N72 N71 Ru1 140.7(2) . . ?
C75 N71 Ru1 114.0(2) . . ?
C73 N72 N71 110.7(3) . . ?
C73 N72 C81 125.9(3) . . ?
N71 N72 C81 122.6(3) . . ?
C74 C73 N72 108.7(4) . . ?
C74 C73 H73A 125.7 . . ?
N72 C73 H73A 125.7 . . ?
C73 C74 C75 105.3(4) . . ?
C73 C74 H74A 127.3 . . ?
C75 C74 H74A 127.3 . . ?
N71 C75 C74 110.7(4) . . ?
N71 C75 C66 116.9(3) . . ?
C74 C75 C66 132.4(4) . . ?
N72 C81 C82 111.1(3) . . ?
N72 C81 H81A 109.4 . . ?
C82 C81 H81A 109.4 . . ?
N72 C81 H81B 109.4 . . ?
C82 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
C87 C82 C83 117.8(4) . . ?
C87 C82 C81 121.9(3) . . ?
C83 C82 C81 120.3(4) . . ?
C84 C83 C82 120.6(4) . . ?
C84 C83 H83A 119.7 . . ?
C82 C83 H83A 119.7 . . ?
C83 C84 C85 121.9(4) . . ?
C83 C84 H84A 119.0 . . ?
C85 C84 H84A 119.0 . . ?
C86 C85 C84 117.4(4) . . ?
C86 C85 C104 121.8(3) . . ?
C84 C85 C104 120.8(3) . . ?
C87 C86 C85 120.3(4) . . ?
C87 C86 H86A 119.8 . . ?
C85 C86 H86A 119.8 . . ?
C82 C87 C86 121.9(4) . . ?
C82 C87 H87A 119.0 . . ?
C86 C87 H87A 119.0 . . ?
C92 N91 C96 117.6(3) . . ?
N91 C92 C93 122.3(3) . . ?
N91 C92 C106 116.2(3) . . ?
C93 C92 C106 121.4(4) . . ?
C92 C93 C94 118.7(4) . . ?
C92 C93 H93A 120.7 . . ?
C94 C93 H93A 120.7 . . ?
C95 C94 C93 119.3(4) . . ?
C95 C94 H94A 120.4 . . ?
C93 C94 H94A 120.4 . . ?
C96 C95 C94 119.0(4) . . ?
C96 C95 H95A 120.5 . . ?
C94 C95 H95A 120.5 . . ?
N91 C96 C95 123.1(4) . . ?
N91 C96 H96A 118.4 . . ?
C95 C96 H96A 118.4 . . ?
C106 N101 C102 117.3(3) . . ?
N101 C102 C103 122.7(3) . . ?
N101 C102 C112 116.9(4) . . ?
C103 C102 C112 120.4(3) . . ?
C102 C103 C104 119.8(3) . . ?
C102 C103 H10B 120.1 . . ?
C104 C103 H10B 120.1 . . ?
C105 C104 C103 117.1(4) . . ?
C105 C104 C85 121.0(3) . . ?
C103 C104 C85 121.9(3) . . ?
C106 C105 C104 120.2(4) . . ?
C106 C105 H10A 119.9 . . ?
C104 C105 H10A 119.9 . . ?
N101 C106 C105 122.8(3) . . ?
N101 C106 C92 117.0(3) . . ?
C105 C106 C92 120.2(3) . . ?
C116 N111 C112 117.4(4) . . ?
N111 C112 C113 122.1(4) . . ?
N111 C112 C102 116.0(4) . . ?
C113 C112 C102 121.9(4) . . ?
C112 C113 C114 119.3(5) . . ?
C112 C113 H11A 120.4 . . ?
C114 C113 H11A 120.4 . . ?
C115 C114 C113 119.3(6) . . ?
C115 C114 H11D 120.4 . . ?
C113 C114 H11D 120.4 . . ?
C114 C115 C116 118.1(5) . . ?
C114 C115 H11C 121.0 . . ?
C116 C115 H11C 121.0 . . ?
N111 C116 C115 123.6(5) . . ?
N111 C116 H11B 118.2 . . ?
C115 C116 H11B 118.2 . . ?
F2 P1 F5 87.3(6) . . ?
F2 P1 F1 91.9(5) . . ?
F5 P1 F1 178.8(5) . . ?
F2 P1 F4 98.0(5) . . ?
F5 P1 F4 88.9(4) . . ?
F1 P1 F4 92.1(4) . . ?
F2 P1 F3 173.3(6) . . ?
F5 P1 F3 90.5(5) . . ?
F1 P1 F3 90.2(4) . . ?
F4 P1 F3 88.3(4) . . ?
F2 P1 F6 77.3(5) . . ?
F5 P1 F6 92.3(4) . . ?
F1 P1 F6 86.7(4) . . ?
F4 P1 F6 175.1(4) . . ?
F3 P1 F6 96.5(4) . . ?
F7 P2 F7 91.1(4) . 2 ?
F7 P2 F8 91.1(2) . 2 ?
F7 P2 F8 177.4(2) 2 2 ?
F7 P2 F8 177.4(2) . . ?
F7 P2 F8 91.1(2) 2 . ?
F8 P2 F8 86.8(3) 2 . ?
F7 P2 F9 90.47(15) . 2 ?
F7 P2 F9 89.77(14) 2 2 ?
F8 P2 F9 88.83(14) 2 2 ?
F8 P2 F9 90.93(15) . 2 ?
F7 P2 F9 89.77(14) . . ?
F7 P2 F9 90.47(15) 2 . ?
F8 P2 F9 90.93(15) 2 . ?
F8 P2 F9 88.83(14) . . ?
F9 P2 F9 179.67(19) 2 . ?
C202 C201 C202 125.8(12) 4 . ?
C202 C201 H201 117.1 4 . ?
C202 C201 H201 117.1 . . ?
C203 C202 C201 117.0(10) . . ?
C203 C202 H202 121.5 . . ?
C201 C202 H202 121.5 . . ?
C202 C203 C204 117.7(13) . . ?
C202 C203 H203 121.2 . . ?
C204 C203 H203 121.2 . . ?
C203 C204 C203 124.4(16) 4 . ?
C203 C204 H204 117.8 4 . ?
C203 C204 H204 117.8 . . ?
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 N61 2.026(3) . ?
Ru1 N61 2.026(3) 2 ?
Ru1 N51 2.094(3) 2 ?
Ru1 N51 2.094(3) . ?
Ru1 N71 2.102(3) 2 ?
Ru1 N71 2.102(3) . ?
N11 C12 1.332(4) . ?
N11 C16 1.337(5) . ?
C12 C13 1.392(4) . ?
C12 C26 1.489(5) . ?
C13 C14 1.376(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.375(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.388(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
N21 C26 1.333(4) . ?
N21 C22 1.344(4) . ?
C22 C23 1.381(5) . ?
C22 C32 1.485(5) . ?
C23 C24 1.388(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.388(5) . ?
C24 C42 1.483(4) . ?
C25 C26 1.391(4) . ?
C25 H25A 0.9500 . ?
N31 C36 1.327(5) . ?
N31 C32 1.344(4) . ?
C32 C33 1.387(5) . ?
C33 C34 1.373(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.367(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.380(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.392(5) . ?
C41 C42 1.393(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.391(5) . ?
C43 C44 1.382(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.386(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.380(5) . ?
C45 C47 1.519(4) . ?
C46 H46A 0.9500 . ?
C47 N52 1.453(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
N51 N52 1.353(4) . ?
N51 C55 1.356(4) . ?
N52 C53 1.348(4) . ?
C53 C54 1.360(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.402(5) . ?
C54 H54A 0.9500 . ?
C55 C62 1.453(5) . ?
N61 C62 1.349(5) . ?
N61 C66 1.352(4) . ?
C62 C63 1.383(5) . ?
C63 C64 1.390(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.376(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.385(5) . ?
C65 H65A 0.9500 . ?
C66 C75 1.451(5) . ?
N71 N72 1.347(4) . ?
N71 C75 1.354(5) . ?
N72 C73 1.345(6) . ?
N72 C81 1.475(5) . ?
C73 C74 1.340(7) . ?
C73 H73A 0.9500 . ?
C74 C75 1.383(5) . ?
C74 H74A 0.9500 . ?
C81 C82 1.497(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C87 1.379(5) . ?
C82 C83 1.398(6) . ?
C83 C84 1.362(6) . ?
C83 H83A 0.9500 . ?
C84 C85 1.402(6) . ?
C84 H84A 0.9500 . ?
C85 C86 1.391(5) . ?
C85 C104 1.475(5) . ?
C86 C87 1.383(6) . ?
C86 H86A 0.9500 . ?
C87 H87A 0.9500 . ?
N91 C92 1.347(5) . ?
N91 C96 1.348(5) . ?
C92 C93 1.382(6) . ?
C92 C106 1.491(5) . ?
C93 C94 1.382(5) . ?
C93 H93A 0.9500 . ?
C94 C95 1.375(6) . ?
C94 H94A 0.9500 . ?
C95 C96 1.363(6) . ?
C95 H95A 0.9500 . ?
C96 H96A 0.9500 . ?
N101 C106 1.348(5) . ?
N101 C102 1.354(5) . ?
C102 C103 1.388(5) . ?
C102 C112 1.483(6) . ?
C103 C104 1.396(6) . ?
C103 H10B 0.9500 . ?
C104 C105 1.388(5) . ?
C105 C106 1.383(5) . ?
C105 H10A 0.9500 . ?
N111 C116 1.339(6) . ?
N111 C112 1.342(5) . ?
C112 C113 1.365(7) . ?
C113 C114 1.377(8) . ?
C113 H11A 0.9500 . ?
C114 C115 1.367(9) . ?
C114 H11D 0.9500 . ?
C115 C116 1.367(8) . ?
C115 H11C 0.9500 . ?
C116 H11B 0.9500 . ?
P1 F2 1.459(11) . ?
P1 F5 1.532(8) . ?
P1 F1 1.571(7) . ?
P1 F4 1.580(8) . ?
P1 F3 1.601(9) . ?
P1 F6 1.620(6) . ?
P2 F7 1.558(3) . ?
P2 F7 1.558(3) 2 ?
P2 F8 1.577(3) 2 ?
P2 F8 1.577(3) . ?
P2 F9 1.599(2) 2 ?
P2 F9 1.599(2) . ?
C201 C202 1.407(7) 4 ?
C201 C202 1.407(7) . ?
C201 H201 0.9500 . ?
C202 C203 1.380(8) . ?
C202 H202 0.9500 . ?
C203 C204 1.417(8) . ?
C203 H203 0.9500 . ?
C204 C203 1.417(8) 4 ?
C204 H204 0.9500 . ?
