#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:40:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179341 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323894.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_4323894
loop_
_publ_author_name
'Yue Luo'
'Pierre G. Potvin'
'Yu-Hong Tse'
'A. B. P. Lever'
_publ_section_title
;
 Diastereoselective Synthesis, Spectroscopy, and Electrochemistry of
 Ruthenium(II) Complexes of Substituted Pyrazolylpyridine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5445
_journal_page_last               5452
_journal_paper_doi               10.1021/ic950694q
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C52 H50 F12 N8 O4 P2 Ru'
_chemical_formula_weight         1242.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.76
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.442(13)
_cell_length_b                   18.469(15)
_cell_length_c                   23.785(9)
_cell_measurement_temperature    293(2)
_cell_volume                     11156(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6102
_diffrn_reflns_theta_max         20.01
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.430
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             5056
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_obs          0.1031
_refine_ls_shift/esd_max         0.092
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1868P)²+57.9846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3218
_refine_ls_wR_factor_obs         0.2573
_reflns_number_observed          3069
_reflns_number_total             5208
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950694q.cif
_cod_data_source_block           yue2d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1868P)^2^+57.9846P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1868P)^2^+57.9846P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        11156.0(112)
_cod_database_code               4323894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru Ru 0.13632(5) 0.75994(7) 0.13144(6) 0.0683(6) Uani 1 d . .
C1 C 0.1712(8) 0.6050(11) 0.1231(9) 0.098(6) Uani 1 d . .
H1A H 0.1448(8) 0.5904(11) 0.1337(9) 0.080 Uiso 1 d R .
C2 C 0.1995(10) 0.5521(11) 0.1114(11) 0.127(8) Uani 1 d . .
H2A H 0.1911(10) 0.5034(11) 0.1109(11) 0.080 Uiso 1 d R .
C3 C 0.2385(11) 0.5710(17) 0.1006(13) 0.149(10) Uani 1 d . .
H3A H 0.2594(11) 0.5356(17) 0.0954(13) 0.080 Uiso 1 d R .
C4 C 0.2505(8) 0.6425(16) 0.0977(10) 0.115(7) Uani 1 d . .
H4A H 0.2778(8) 0.6561(16) 0.0885(10) 0.080 Uiso 1 d R .
C5 C 0.2209(7) 0.6942(10) 0.1083(8) 0.082(5) Uani 1 d . .
C6 C 0.2282(7) 0.7742(12) 0.1083(7) 0.088(5) Uani 1 d . .
C7 C 0.2653(6) 0.8207(12) 0.1001(8) 0.083(5) Uani 1 d . .
C8 C 0.3094(8) 0.8059(15) 0.0842(11) 0.135(9) Uani 1 d . .
H8A H 0.3326(8) 0.7700(15) 0.1133(11) 0.080 Uiso 1 d R .
H8B H 0.2960(8) 0.7865(15) 0.0419(11) 0.080 Uiso 1 d R .
C9 C 0.3381(15) 0.8710(21) 0.0891(22) 0.230(21) Uani 1 d . .
H9A H 0.3671(15) 0.8724(21) 0.1313(22) 0.080 Uiso 1 d R .
H9B H 0.3535(15) 0.8666(21) 0.0603(22) 0.080 Uiso 1 d R .
C10 C 0.3162(13) 0.9352(20) 0.0811(19) 0.223(20) Uani 1 d . .
H10A H 0.2980(13) 0.9409(20) 0.0357(19) 0.080 Uiso 1 d R .
H10C H 0.3442(13) 0.9709(20) 0.0964(19) 0.080 Uiso 1 d R .
C11 C 0.2779(8) 0.9580(11) 0.1036(10) 0.120(7) Uani 1 d . .
H11A H 0.2524(8) 0.9921(11) 0.0749(10) 0.080 Uiso 1 d R .
H11B H 0.2962(8) 0.9804(11) 0.1447(10) 0.080 Uiso 1 d R .
C12 C 0.2510(7) 0.8891(11) 0.1074(8) 0.084(5) Uani 1 d . .
C13 C 0.1851(8) 0.9416(11) 0.1343(10) 0.082(5) Uani 1 d . .
C14 C 0.2105(9) 0.9720(12) 0.1940(12) 0.115(7) Uani 1 d . .
H14A H 0.2416(9) 0.9523(12) 0.2247(12) 0.080 Uiso 1 d R .
C15 C 0.1884(13) 1.0327(14) 0.2065(15) 0.138(10) Uani 1 d . .
H15A H 0.2065(13) 1.0558(14) 0.2451(15) 0.080 Uiso 1 d R .
C16 C 0.1416(18) 1.0610(18) 0.1644(22) 0.167(17) Uani 1 d . .
C17 C 0.1183(13) 1.0270(18) 0.1084(18) 0.150(11) Uani 1 d . .
H17A H 0.0859(13) 1.0443(18) 0.0787(18) 0.080 Uiso 1 d R .
C18 C 0.1412(13) 0.9669(13) 0.0926(12) 0.124(7) Uani 1 d . .
H18A H 0.1245(13) 0.9462(13) 0.0528(12) 0.080 Uiso 1 d R .
C19 C 0.1077(16) 1.1223(24) 0.1816(31) 0.272(36) Uani 1 d . .
C20 C 0.1026(27) 1.2053(24) 0.2336(21) 0.636(96) Uani 1 d . .
H20C H 0.1220(27) 1.2494(24) 0.2521(21) 0.080 Uiso 1 d R .
H20D H 0.0795(27) 1.2160(24) 0.1898(21) 0.080 Uiso 1 d R .
C21 C 0.0788(20) 1.1978(22) 0.2606(17) 0.390(45) Uani 1 d . .
H21D H 0.0552(20) 1.2379(22) 0.2533(17) 0.080 Uiso 1 d R .
H21E H 0.1002(20) 1.1918(22) 0.3051(17) 0.080 Uiso 1 d R .
H21F H 0.0587(20) 1.1545(22) 0.2435(17) 0.080 Uiso 1 d R .
N1 N 0.1794(5) 0.6753(8) 0.1200(6) 0.073(4) Uani 1 d . .
N2 N 0.1959(5) 0.8134(8) 0.1205(6) 0.076(4) Uani 1 d . .
N3 N 0.2089(5) 0.8835(8) 0.1196(6) 0.075(4) Uani 1 d . .
O1 O 0.0744(14) 1.1433(15) 0.1376(18) 0.275(17) Uani 1 d . .
O2 O 0.1496(15) 1.1481(12) 0.2356(16) 0.247(14) Uani 1 d . .
C1A C 0.0968(7) 0.7805(10) -0.0117(10) 0.094(6) Uani 1 d . .
H1AA H 0.1242(7) 0.8136(10) -0.0004(10) 0.080 Uiso 1 d R .
C2A C 0.0661(9) 0.7678(13) -0.0739(9) 0.117(7) Uani 1 d . .
H2AA H 0.0717(9) 0.7923(13) -0.1045(9) 0.080 Uiso 1 d R .
C3A C 0.0267(9) 0.7168(14) -0.0899(10) 0.124(7) Uani 1 d . .
H3AA H 0.0053(9) 0.7063(14) -0.1321(10) 0.080 Uiso 1 d R .
C4A C 0.0193(7) 0.6826(11) -0.0445(10) 0.101(6) Uani 1 d . .
H4AA H -0.0068(7) 0.6475(11) -0.0556(10) 0.080 Uiso 1 d R .
C5A C 0.0498(8) 0.6990(10) 0.0171(9) 0.080(5) Uani 1 d . .
C6A C 0.0418(6) 0.6679(9) 0.0687(8) 0.073(5) Uani 1 d . .
C7A C 0.0058(7) 0.6198(9) 0.0739(9) 0.081(5) Uani 1 d . .
C8A C -0.0379(7) 0.5784(11) 0.0280(9) 0.098(6) Uani 1 d . .
H8AA H -0.0247(7) 0.5420(11) 0.0092(9) 0.080 Uiso 1 d R .
H8AB H -0.0612(7) 0.6105(11) -0.0052(9) 0.080 Uiso 1 d R .
C9A C -0.0673(10) 0.5426(18) 0.0597(15) 0.183(13) Uani 1 d . .
H9AA H -0.0951(10) 0.5754(18) 0.0565(15) 0.080 Uiso 1 d R .
H9AB H -0.0843(10) 0.5001(18) 0.0350(15) 0.080 Uiso 1 d R .
C10A C -0.0397(10) 0.5192(15) 0.1212(13) 0.147(9) Uani 1 d . .
H10B H -0.0208(10) 0.4752(15) 0.1219(13) 0.080 Uiso 1 d R .
H10D H -0.0658(10) 0.5062(15) 0.1352(13) 0.080 Uiso 1 d R .
C11A C -0.0047(8) 0.5691(11) 0.1671(9) 0.100(6) Uani 1 d . .
H11C H 0.0225(8) 0.5413(11) 0.2006(9) 0.080 Uiso 1 d R .
H11D H -0.0225(8) 0.5988(11) 0.1853(9) 0.080 Uiso 1 d R .
C12A C 0.0196(7) 0.6146(9) 0.1353(9) 0.079(5) Uani 1 d . .
C13A C 0.0874(7) 0.6775(10) 0.2340(9) 0.076(5) Uani 1 d . .
C14A C 0.1277(9) 0.6366(12) 0.2748(11) 0.103(6) Uani 1 d . .
H14B H 0.1418(9) 0.5991(12) 0.2611(11) 0.080 Uiso 1 d R .
C15A C 0.1480(8) 0.6540(12) 0.3387(11) 0.112(6) Uani 1 d . .
H15B H 0.1760(8) 0.6268(12) 0.3677(11) 0.080 Uiso 1 d R .
C16A C 0.1291(9) 0.7082(12) 0.3607(10) 0.094(6) Uani 1 d . .
C17A C 0.0889(9) 0.7462(12) 0.3188(10) 0.103(6) Uani 1 d . .
H17B H 0.0757(9) 0.7846(12) 0.3327(10) 0.080 Uiso 1 d R .
C18A C 0.0650(7) 0.7311(10) 0.2546(9) 0.092(5) Uani 1 d . .
H18B H 0.0352(7) 0.7560(10) 0.2266(9) 0.080 Uiso 1 d R .
C19A C 0.1501(13) 0.7206(17) 0.4302(11) 0.138(9) Uani 1 d . .
C20A C 0.1526(26) 0.8133(30) 0.5173(18) 0.979(170) Uani 1 d . .
H20A H 0.1871(26) 0.7939(30) 0.5448(18) 0.080 Uiso 1 d R .
H20B H 0.1518(26) 0.8658(30) 0.5162(18) 0.080 Uiso 1 d R .
C21A C 0.1224(17) 0.7802(24) 0.5163(17) 0.449(55) Uani 1 d . .
H21A H 0.1234(17) 0.7895(24) 0.5566(17) 0.080 Uiso 1 d R .
H21B H 0.1242(17) 0.7290(24) 0.5108(17) 0.080 Uiso 1 d R .
H21C H 0.0902(17) 0.7989(24) 0.4836(17) 0.080 Uiso 1 d R .
N1A N 0.0894(6) 0.7477(8) 0.0355(6) 0.082(4) Uani 1 d . .
N2A N 0.0786(5) 0.6914(7) 0.1272(7) 0.075(4) Uani 1 d . .
N3A N 0.0626(6) 0.6576(8) 0.1676(7) 0.080(4) Uani 1 d . .
O1A O 0.1854(8) 0.6872(12) 0.4673(9) 0.175(8) Uani 1 d . .
O2A O 0.1243(12) 0.7717(15) 0.4403(9) 0.232(12) Uani 1 d . .
C22 C 0.2266(9) 0.7477(11) 0.2622(10) 0.099(6) Uani 1 d . .
H22A H 0.2380(9) 0.7103(11) 0.2451(10) 0.080 Uiso 1 d R .
C23 C 0.2580(9) 0.7649(16) 0.3228(12) 0.132(8) Uani 1 d . .
H23A H 0.2902(9) 0.7422(16) 0.3463(12) 0.080 Uiso 1 d R .
C24 C 0.2409(11) 0.8209(17) 0.3479(10) 0.132(9) Uani 1 d . .
H24A H 0.2607(11) 0.8354(17) 0.3895(10) 0.080 Uiso 1 d R .
C25 C 0.1946(10) 0.8532(13) 0.3124(12) 0.116(7) Uani 1 d . .
H25A H 0.1827(10) 0.8887(13) 0.3306(12) 0.080 Uiso 1 d R .
C26 C 0.1633(8) 0.8360(10) 0.2509(10) 0.081(5) Uani 1 d . .
C27 C 0.1145(8) 0.8648(10) 0.2073(11) 0.086(5) Uani 1 d . .
C28 C 0.0868(9) 0.9164(12) 0.2249(11) 0.109(7) Uani 1 d . .
H28A H 0.1018(9) 0.9331(12) 0.2662(11) 0.080 Uiso 1 d R .
C29 C 0.0390(11) 0.9422(12) 0.1821(14) 0.127(8) Uani 1 d . .
H29A H 0.0211(11) 0.9764(12) 0.1938(14) 0.080 Uiso 1 d R .
C30 C 0.0191(8) 0.9162(11) 0.1217(13) 0.122(8) Uani 1 d . .
H30A H -0.0137(8) 0.9320(11) 0.0916(13) 0.080 Uiso 1 d R .
C31 C 0.0479(9) 0.8657(11) 0.1071(11) 0.104(6) Uani 1 d . .
H31A H 0.0331(9) 0.8480(11) 0.0661(11) 0.080 Uiso 1 d R .
N4 N 0.1804(6) 0.7784(9) 0.2249(6) 0.083(4) Uani 1 d . .
N5 N 0.0948(6) 0.8423(7) 0.1471(7) 0.069(4) Uani 1 d . .
P1 P 0.1230(2) 0.4196(3) 0.1880(3) 0.139(3) Uani 1 d G .
F1 F 0.1589(4) 0.3703(5) 0.2421(4) 0.201(7) Uani 1 d G .
F6 F 0.0870(4) 0.4689(6) 0.1340(4) 0.234(8) Uani 1 d G .
F2 F 0.0862(5) 0.3556(5) 0.1569(6) 0.233(15) Uiso 0.59(3) d PG .
F3 F 0.0916(6) 0.4382(9) 0.2241(6) 0.255(17) Uiso 0.59(3) d PG .
F4 F 0.1598(5) 0.4836(5) 0.2192(6) 0.120(8) Uiso 0.59(3) d PG .
F5 F 0.1544(6) 0.4010(9) 0.1519(6) 0.155(10) Uiso 0.59(3) d PG .
F2A F 0.0747(3) 0.3849(9) 0.1894(8) 0.106(11) Uiso 0.41(3) d PG .
F3A F 0.1246(7) 0.4765(6) 0.2357(5) 0.212(20) Uiso 0.41(3) d PG .
F4A F 0.1713(3) 0.4543(8) 0.1866(7) 0.284(27) Uiso 0.41(3) d PG .
F5A F 0.1213(7) 0.3627(6) 0.1404(5) 0.175(16) Uiso 0.41(3) d PG .
P2 P 0.1198(2) 1.0159(3) 0.4007(2) 0.113(2) Uani 1 d G .
F7 F 0.1524(4) 1.0048(7) 0.3649(6) 0.144(10) Uiso 0.48(2) d PG .
F8 F 0.0717(3) 1.0346(8) 0.3389(5) 0.152(11) Uiso 0.48(2) d PG .
F9 F 0.1040(4) 0.9359(3) 0.3912(7) 0.143(10) Uiso 0.48(2) d PG .
F10 F 0.1679(3) 0.9971(8) 0.4625(5) 0.196(15) Uiso 0.48(2) d PG .
F11 F 0.1356(4) 1.0958(3) 0.4102(7) 0.154(11) Uiso 0.48(2) d PG .
F12 F 0.0872(4) 1.0270(7) 0.4365(6) 0.128(9) Uiso 0.48(2) d PG .
F7A F 0.1686(3) 0.9680(5) 0.4204(8) 0.139(10) Uiso 0.52(2) d PG .
F8A F 0.0860(4) 0.9568(6) 0.3554(5) 0.124(8) Uiso 0.52(2) d PG .
F9A F 0.1096(5) 0.9828(8) 0.4532(4) 0.139(9) Uiso 0.52(2) d PG .
F10A F 0.1536(4) 1.0748(6) 0.4460(5) 0.118(8) Uiso 0.52(2) d PG .
F11A F 0.1300(5) 1.0489(8) 0.3483(4) 0.139(9) Uiso 0.52(2) d PG .
F12A F 0.0710(3) 1.0637(5) 0.3811(8) 0.167(11) Uiso 0.52(2) d PG .
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
N4 Ru N2A 104.2(5) . . ?
N4 Ru N5 78.4(6) . . ?
N2A Ru N5 87.3(5) . . ?
N4 Ru N1A 176.3(6) . . ?
N2A Ru N1A 76.8(6) . . ?
N5 Ru N1A 98.2(6) . . ?
N4 Ru N2 85.5(5) . . ?
N2A Ru N2 166.7(6) . . ?
N5 Ru N2 103.8(6) . . ?
N1A Ru N2 94.1(5) . . ?
N4 Ru N1 99.2(6) . . ?
N2A Ru N1 92.0(5) . . ?
N5 Ru N1 177.3(5) . . ?
N1A Ru N1 84.2(5) . . ?
N2 Ru N1 77.3(6) . . ?
N1 C1 C2 123.3(17) . . ?
C3 C2 C1 118.9(22) . . ?
C2 C3 C4 121.7(22) . . ?
C5 C4 C3 118.1(20) . . ?
C4 C5 N1 121.1(18) . . ?
C4 C5 C6 126.3(21) . . ?
N1 C5 C6 112.6(15) . . ?
N2 C6 C7 109.3(17) . . ?
N2 C6 C5 116.1(17) . . ?
C7 C6 C5 134.5(18) . . ?
C12 C7 C6 104.9(14) . . ?
C12 C7 C8 122.4(19) . . ?
C6 C7 C8 132.6(21) . . ?
C9 C8 C7 109.8(22) . . ?
C10 C9 C8 122.3(33) . . ?
C9 C10 C11 125.7(32) . . ?
C10 C11 C12 105.0(19) . . ?
N3 C12 C7 107.4(15) . . ?
N3 C12 C11 126.7(18) . . ?
C7 C12 C11 125.9(16) . . ?
C18 C13 C14 121.4(22) . . ?
C18 C13 N3 120.0(21) . . ?
C14 C13 N3 118.6(20) . . ?
C15 C14 C13 118.0(24) . . ?
C16 C15 C14 122.9(30) . . ?
C17 C16 C15 115.7(34) . . ?
C17 C16 C19 118.8(42) . . ?
C15 C16 C19 124.5(41) . . ?
C16 C17 C18 123.0(36) . . ?
C13 C18 C17 118.9(26) . . ?
O1 C19 O2 139.7(49) . . ?
O1 C19 C16 110.4(61) . . ?
O2 C19 C16 96.4(32) . . ?
O1 C19 C20 92.7(40) . . ?
O2 C19 C20 55.9(34) . . ?
C16 C19 C20 152.1(37) . . ?
C21 C20 O2 125.1(43) . . ?
C21 C20 C19 118.8(54) . . ?
O2 C20 C19 42.8(17) . . ?
C1 N1 C5 116.7(14) . . ?
C1 N1 Ru 126.9(12) . . ?
C5 N1 Ru 116.5(12) . . ?
C6 N2 N3 107.8(13) . . ?
C6 N2 Ru 117.4(13) . . ?
N3 N2 Ru 134.7(11) . . ?
N2 N3 C12 110.6(14) . . ?
N2 N3 C13 124.5(13) . . ?
C12 N3 C13 124.8(16) . . ?
C19 O2 C20 81.3(39) . . ?
C2A C1A N1A 123.7(18) . . ?
C1A C2A C3A 117.5(18) . . ?
C4A C3A C2A 120.0(19) . . ?
C3A C4A C5A 120.4(19) . . ?
N1A C5A C4A 122.1(15) . . ?
N1A C5A C6A 114.3(18) . . ?
C4A C5A C6A 123.5(19) . . ?
N2A C6A C7A 111.2(15) . . ?
N2A C6A C5A 112.9(16) . . ?
C7A C6A C5A 135.9(18) . . ?
C12A C7A C6A 106.0(15) . . ?
C12A C7A C8A 121.2(16) . . ?
C6A C7A C8A 132.8(18) . . ?
C7A C8A C9A 109.5(17) . . ?
C10A C9A C8A 119.2(22) . . ?
C9A C10A C11A 118.3(24) . . ?
C10A C11A C12A 107.3(17) . . ?
C7A C12A N3A 108.8(15) . . ?
C7A C12A C11A 128.3(17) . . ?
N3A C12A C11A 122.9(17) . . ?
C14A C13A C18A 121.5(17) . . ?
C14A C13A N3A 118.7(18) . . ?
C18A C13A N3A 119.3(17) . . ?
C13A C14A C15A 117.1(19) . . ?
C16A C15A C14A 123.4(21) . . ?
C17A C16A C15A 117.3(19) . . ?
C17A C16A C19A 121.9(23) . . ?
C15A C16A C19A 120.6(25) . . ?
C16A C17A C18A 123.3(19) . . ?
C13A C18A C17A 117.3(18) . . ?
O1A C19A O2A 128.0(28) . . ?
O1A C19A C16A 122.1(31) . . ?
O2A C19A C16A 109.9(24) . . ?
C21A C20A O2A 75.1(42) . . ?
C5A N1A C1A 116.2(15) . . ?
C5A N1A Ru 117.4(12) . . ?
C1A N1A Ru 126.2(13) . . ?
C6A N2A N3A 102.8(13) . . ?
C6A N2A Ru 118.2(10) . . ?
N3A N2A Ru 139.0(12) . . ?
C12A N3A N2A 111.2(13) . . ?
C12A N3A C13A 129.1(14) . . ?
N2A N3A C13A 119.3(14) . . ?
C19A O2A C20A 118.1(28) . . ?
N4 C22 C23 126.1(20) . . ?
C22 C23 C24 116.4(22) . . ?
C25 C24 C23 119.7(21) . . ?
C24 C25 C26 123.5(23) . . ?
C25 C26 C27 130.7(21) . . ?
C25 C26 N4 117.0(19) . . ?
C27 C26 N4 112.2(17) . . ?
N5 C27 C26 117.9(17) . . ?
N5 C27 C28 120.0(18) . . ?
C26 C27 C28 122.1(22) . . ?
C29 C28 C27 121.0(20) . . ?
C28 C29 C30 117.5(19) . . ?
C29 C30 C31 119.1(21) . . ?
N5 C31 C30 124.2(20) . . ?
C22 N4 C26 117.2(16) . . ?
C22 N4 Ru 126.3(13) . . ?
C26 N4 Ru 116.0(13) . . ?
C31 N5 C27 118.1(15) . . ?
C31 N5 Ru 126.1(13) . . ?
C27 N5 Ru 114.9(12) . . ?
F2 P1 F1 90.0 . . ?
F2 P1 F3A 132.5 . . ?
F1 P1 F3A 90.0 . . ?
F2 P1 F4 180.0(16) . . ?
F1 P1 F4 90.0 . . ?
F3A P1 F4 47.5 . . ?
F2 P1 F2A 42.5 . . ?
F1 P1 F2A 90.0 . . ?
F3A P1 F2A 90.0 . . ?
F4 P1 F2A 137.5 . . ?
F2 P1 F4A 137.5 . . ?
F1 P1 F4A 90.0 . . ?
F3A P1 F4A 90.0 . . ?
F4 P1 F4A 42.5 . . ?
F2A P1 F4A 180.0(13) . . ?
F2 P1 F5A 47.5 . . ?
F1 P1 F5A 90.0 . . ?
F3A P1 F5A 180.0(14) . . ?
F4 P1 F5A 132.5 . . ?
F2A P1 F5A 90.0 . . ?
F4A P1 F5A 90.0 . . ?
F2 P1 F3 90.0 . . ?
F1 P1 F3 90.0 . . ?
F3A P1 F3 42.4 . . ?
F4 P1 F3 90.0 . . ?
F2A P1 F3 47.6 . . ?
F4A P1 F3 132.5 . . ?
F5A P1 F3 137.6 . . ?
F2 P1 F5 90.0 . . ?
F1 P1 F5 90.0 . . ?
F3A P1 F5 137.5 . . ?
F4 P1 F5 90.0 . . ?
F2A P1 F5 132.5 . . ?
F4A P1 F5 47.5 . . ?
F5A P1 F5 42.5 . . ?
F3 P1 F5 180.0(12) . . ?
F2 P1 F6 90.0 . . ?
F1 P1 F6 180.0(16) . . ?
F3A P1 F6 90.0 . . ?
F4 P1 F6 90.0 . . ?
F2A P1 F6 90.0 . . ?
F4A P1 F6 90.0 . . ?
F5A P1 F6 90.0 . . ?
F3 P1 F6 90.0 . . ?
F5 P1 F6 90.0 . . ?
F2A F2 F5A 135.0 . . ?
F2A F2 P1 68.8 . . ?
F5A F2 P1 66.3 . . ?
F3A F3 F2A 135.0 . . ?
F3A F3 P1 68.8 . . ?
F2A F3 P1 66.2 . . ?
F4A F4 F3A 135.0 . . ?
F4A F4 P1 68.8 . . ?
F3A F4 P1 66.2 . . ?
F5A F5 F4A 135.0 . . ?
F5A F5 P1 68.8 . . ?
F4A F5 P1 66.2 . . ?
F2 F2A F3 135.0 . . ?
F2 F2A P1 68.8 . . ?
F3 F2A P1 66.2 . . ?
F3 F3A F4 135.0 . . ?
F3 F3A P1 68.8 . . ?
F4 F3A P1 66.2 . . ?
F4 F4A F5 135.0 . . ?
F4 F4A P1 68.8 . . ?
F5 F4A P1 66.2 . . ?
F5 F5A F2 135.0 . . ?
F5 F5A P1 68.8 . . ?
F2 F5A P1 66.2 . . ?
F12A P2 F11A 90.0 . . ?
F12A P2 F10 136.0 . . ?
F11A P2 F10 117.2 . . ?
F12A P2 F8A 90.0 . . ?
F11A P2 F8A 90.0 . . ?
F10 P2 F8A 121.5 . . ?
F12A P2 F10A 90.0 . . ?
F11A P2 F10A 90.0 . . ?
F10 P2 F10A 58.5 . . ?
F8A P2 F10A 179.9(11) . . ?
F12A P2 F8 44.0 . . ?
F11A P2 F8 62.8 . . ?
F10 P2 F8 180.0(12) . . ?
F8A P2 F8 58.6 . . ?
F10A P2 F8 121.5 . . ?
F12A P2 F12 53.0 . . ?
F11A P2 F12 141.8 . . ?
F10 P2 F12 90.0 . . ?
F8A P2 F12 98.1 . . ?
F10A P2 F12 81.9 . . ?
F8 P2 F12 90.0 . . ?
F12A P2 F7A 180.0(10) . . ?
F11A P2 F7A 90.0 . . ?
F10 P2 F7A 43.9 . . ?
F8A P2 F7A 90.0 . . ?
F10A P2 F7A 90.0 . . ?
F8 P2 F7A 136.1 . . ?
F12 P2 F7A 127.0 . . ?
F12A P2 F9 110.2 . . ?
F11A P2 F9 114.6 . . ?
F10 P2 F9 90.0 . . ?
F8A P2 F9 32.7 . . ?
F10A P2 F9 147.2 . . ?
F8 P2 F9 90.0 . . ?
F12 P2 F9 90.0 . . ?
F7A P2 F9 69.8 . . ?
F12A P2 F11 69.8 . . ?
F11A P2 F11 65.4 . . ?
F10 P2 F11 90.0 . . ?
F8A P2 F11 147.3 . . ?
F10A P2 F11 32.8 . . ?
F8 P2 F11 90.0 . . ?
F12 P2 F11 90.0 . . ?
F7A P2 F11 110.3 . . ?
F9 P2 F11 180.0(13) . . ?
F12A P2 F7 127.0 . . ?
F11A P2 F7 38.1 . . ?
F10 P2 F7 90.0 . . ?
F8A P2 F7 81.9 . . ?
F10A P2 F7 98.1 . . ?
F8 P2 F7 90.0 . . ?
F12 P2 F7 180.0(9) . . ?
F7A P2 F7 53.0 . . ?
F9 P2 F7 90.0 . . ?
F11 P2 F7 90.0 . . ?
F12A P2 F9A 90.0 . . ?
F11A P2 F9A 180.0(8) . . ?
F10 P2 F9A 62.8 . . ?
F8A P2 F9A 90.0 . . ?
F10A P2 F9A 90.0 . . ?
F8 P2 F9A 117.2 . . ?
F12 P2 F9A 38.2 . . ?
F7A P2 F9A 90.0 . . ?
F9 P2 F9A 65.4 . . ?
F11 P2 F9A 114.6 . . ?
F7 P2 F9A 141.8 . . ?
F11A F7 F7A 131.6 . . ?
F11A F7 P2 70.9 . . ?
F7A F7 P2 63.5 . . ?
F12A F8 F8A 109.3 . . ?
F12A F8 P2 68.0 . . ?
F8A F8 P2 60.7 . . ?
F12A F8 F11A 103.1 . . ?
F8A F8 F11A 88.8 . . ?
P2 F8 F11A 58.6 . . ?
F8A F9 P2 73.6 . . ?
F8A F9 F9A 115.0 . . ?
P2 F9 F9A 57.3 . . ?
F8A F9 F7A 106.8 . . ?
P2 F9 F7A 55.1 . . ?
F9A F9 F7A 78.9 . . ?
F7A F10 F10A 109.4 . . ?
F7A F10 P2 68.0 . . ?
F10A F10 P2 60.8 . . ?
F7A F10 F9A 103.1 . . ?
F10A F10 F9A 88.9 . . ?
P2 F10 F9A 58.6 . . ?
F10A F11 P2 73.6 . . ?
F10A F11 F11A 114.9 . . ?
P2 F11 F11A 57.3 . . ?
F10A F11 F12A 106.8 . . ?
P2 F11 F12A 55.1 . . ?
F11A F11 F12A 78.9 . . ?
F9A F12 F12A 131.6 . . ?
F9A F12 P2 70.9 . . ?
F12A F12 P2 63.5 . . ?
F10 F7A F7 118.7 . . ?
F10 F7A P2 68.0 . . ?
F7 F7A P2 63.5 . . ?
F10 F7A F9 94.4 . . ?
F7 F7A F9 87.1 . . ?
P2 F7A F9 55.1 . . ?
F9 F8A F8 131.2 . . ?
F9 F8A P2 73.7 . . ?
F8 F8A P2 60.7 . . ?
F12 F9A P2 70.9 . . ?
F12 F9A F10 110.9 . . ?
P2 F9A F10 58.6 . . ?
F12 F9A F9 106.6 . . ?
P2 F9A F9 57.3 . . ?
F10 F9A F9 83.6 . . ?
F11 F10A F10 131.2 . . ?
F11 F10A P2 73.6 . . ?
F10 F10A P2 60.8 . . ?
F7 F11A P2 71.0 . . ?
F7 F11A F8 111.0 . . ?
P2 F11A F8 58.6 . . ?
F7 F11A F11 106.6 . . ?
P2 F11A F11 57.3 . . ?
F8 F11A F11 83.5 . . ?
F8 F12A F12 118.8 . . ?
F8 F12A P2 68.0 . . ?
F12 F12A P2 63.5 . . ?
F8 F12A F11 94.4 . . ?
F12 F12A F11 87.1 . . ?
P2 F12A F11 55.1 . . ?
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
Ru N4 2.031(14) . ?
Ru N2A 2.039(12) . ?
Ru N5 2.061(13) . ?
Ru N1A 2.072(14) . ?
Ru N2 2.077(12) . ?
Ru N1 2.078(13) . ?
C1 N1 1.33(2) . ?
C1 C2 1.37(2) . ?
C2 C3 1.29(3) . ?
C3 C4 1.37(3) . ?
C4 C5 1.37(3) . ?
C5 N1 1.37(2) . ?
C5 C6 1.49(3) . ?
C6 N2 1.30(2) . ?
C6 C7 1.44(2) . ?
C7 C12 1.36(2) . ?
C7 C8 1.49(2) . ?
C8 C9 1.43(3) . ?
C9 C10 1.31(4) . ?
C10 C11 1.47(3) . ?
C11 C12 1.51(2) . ?
C12 N3 1.36(2) . ?
C13 C18 1.28(3) . ?
C13 C14 1.39(2) . ?
C13 N3 1.39(2) . ?
C14 C15 1.38(3) . ?
C15 C16 1.36(4) . ?
C16 C17 1.35(4) . ?
C16 C19 1.66(7) . ?
C17 C18 1.42(3) . ?
C19 O1 1.12(5) . ?
C19 O2 1.38(5) . ?
C19 C20 2.02(7) . ?
C20 C21 1.13(6) . ?
C20 O2 1.69(5) . ?
N2 N3 1.35(2) . ?
C1A C2A 1.36(2) . ?
C1A N1A 1.37(2) . ?
C2A C3A 1.38(3) . ?
C3A C4A 1.35(2) . ?
C4A C5A 1.36(2) . ?
C5A N1A 1.35(2) . ?
C5A C6A 1.46(2) . ?
C6A N2A 1.38(2) . ?
C6A C7A 1.40(2) . ?
C7A C12A 1.33(2) . ?
C7A C8A 1.45(2) . ?
C8A C9A 1.51(3) . ?
C9A C10A 1.38(3) . ?
C10A C11A 1.43(3) . ?
C11A C12A 1.49(2) . ?
C12A N3A 1.37(2) . ?
C13A C14A 1.35(2) . ?
C13A C18A 1.38(2) . ?
C13A N3A 1.46(2) . ?
C14A C15A 1.40(3) . ?
C15A C16A 1.35(3) . ?
C16A C17A 1.33(2) . ?
C16A C19A 1.50(3) . ?
C17A C18A 1.39(2) . ?
C19A O1A 1.17(3) . ?
C19A O2A 1.28(3) . ?
C20A C21A 1.05(9) . ?
C20A O2A 1.81(5) . ?
N2A N3A 1.38(2) . ?
C22 N4 1.34(2) . ?
C22 C23 1.35(3) . ?
C23 C24 1.39(3) . ?
C24 C25 1.34(3) . ?
C25 C26 1.36(3) . ?
C26 C27 1.41(2) . ?
C26 N4 1.42(2) . ?
C27 N5 1.35(2) . ?
C27 C28 1.42(2) . ?
C28 C29 1.37(3) . ?
C29 C30 1.37(3) . ?
C30 C31 1.39(2) . ?
C31 N5 1.31(2) . ?
P1 F2 1.53 . ?
P1 F1 1.53 . ?
P1 F3A 1.53 . ?
P1 F4 1.53 . ?
P1 F2A 1.53 . ?
P1 F4A 1.53 . ?
P1 F5A 1.53 . ?
P1 F3 1.53 . ?
P1 F5 1.53 . ?
P1 F6 1.53 . ?
F2 F2A 1.11 . ?
F2 F5A 1.23 . ?
F3 F3A 1.11 . ?
F3 F2A 1.23 . ?
F4 F4A 1.11 . ?
F4 F3A 1.23 . ?
F5 F5A 1.11 . ?
F5 F4A 1.23 . ?
P2 F12A 1.53 . ?
P2 F11A 1.53 . ?
P2 F10 1.53 . ?
P2 F8A 1.53 . ?
P2 F10A 1.53 . ?
P2 F8 1.53 . ?
P2 F12 1.53 . ?
P2 F7A 1.53 . ?
P2 F9 1.53 . ?
P2 F11 1.53 . ?
P2 F7 1.53 . ?
P2 F9A 1.53 . ?
F7 F11A 1.00 . ?
F7 F7A 1.37 . ?
F8 F12A 1.15 . ?
F8 F8A 1.50 . ?
F8 F11A 1.59 . ?
F9 F8A 0.86 . ?
F9 F9A 1.65 . ?
F9 F7A 1.75 . ?
F10 F7A 1.14 . ?
F10 F10A 1.49 . ?
F10 F9A 1.59 . ?
F11 F10A 0.86 . ?
F11 F11A 1.65 . ?
F11 F12A 1.75 . ?
F12 F9A 1.00 . ?
F12 F12A 1.36 . ?
