#------------------------------------------------------------------------------
#$Date: 2021-08-18 01:14:10 +0300 (Wed, 18 Aug 2021) $
#$Revision: 268103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564363.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_1564363
loop_
_publ_author_name
'Lanquist, Austin P.'
'Gupta, Sayak'
'Al-Afyouni, Kathlyn F.'
'Al-Afyouni, Malik'
'Kodanko, Jeremy J.'
'Turro, Claudia'
_publ_section_title
;
 Trifluoromethyl substitution enhances photoinduced activity against
 breast cancer cells but reduces ligand exchange in Ru(ii) complex
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03213E
_journal_year                    2021
_chemical_formula_moiety         'C43 H40 N5 P Ru, 2(F6 P)'
_chemical_formula_sum            'C43 H40 F12 N5 P3 Ru'
_chemical_formula_weight         1048.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2018-04-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_audit_update_record
;
2020-05-21 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.9060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9185(7)
_cell_length_b                   11.1390(4)
_cell_length_c                   21.6643(7)
_cell_volume                     4461.0(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      210.15
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            201564
_diffrn_reflns_theta_full        27.4949
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.547
_exptl_crystal_density_diffrn    1.5615
_exptl_crystal_F_000             2117.5751
_refine_diff_density_max         1.6908
_refine_diff_density_min         -1.1724
_refine_diff_density_rms         0.1372
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             7.2600
_refine_ls_goodness_of_fit_ref   1.1261
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1261
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.0918
_refine_ls_shift/su_mean         0.0106
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0456P)²+27.8202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1915
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -27
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -13
_reflns_number_gt                8764
_reflns_number_total             10236
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1sc03213e2.cif
_cod_data_source_block           Ru(bpy)2P(MePh)3ACN
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1564363
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C9(H9), C10(H10), C19(H19), C20(H20), C22(H22), C38(H38),
 C42(H42)
2.b Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C27(H27a,H27b,H27c), C34(H34a,H34b,H34c), C41(H41a,H41b,H41c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Ru1 Ru 0.22384(2) 0.49438(4) 0.52719(2) 0.03466(13) Uani 1.000000 .
P1 P 0.31843(7) 0.47271(11) 0.49857(8) 0.0336(3) Uani 1.000000 .
N1 N 0.2703(3) 0.3741(4) 0.6069(3) 0.0405(10) Uani 1.000000 .
N2 N 0.1727(3) 0.6341(4) 0.4598(3) 0.0423(11) Uani 1.000000 .
N3 N 0.2762(3) 0.6382(4) 0.5897(3) 0.0434(11) Uani 1.000000 .
N4 N 0.1413(2) 0.4992(4) 0.5577(2) 0.0361(9) Uani 1.000000 .
N5 N 0.1538(2) 0.3567(4) 0.4661(2) 0.0366(10) Uani 1.000000 .
C1 C 0.2901(3) 0.3125(6) 0.6532(3) 0.0486(14) Uani 1.000000 .
C2 C 0.3160(4) 0.2362(7) 0.7144(4) 0.068(2) Uani 1.000000 .
H2a H 0.329(3) 0.1584(19) 0.7039(10) 0.103(3) Uiso 1.000000 GR
H2b H 0.358(2) 0.273(3) 0.7526(10) 0.103(3) Uiso 1.000000 GR
H2c H 0.2781(12) 0.226(4) 0.7278(19) 0.103(3) Uiso 1.000000 GR
C3 C 0.1184(3) 0.6253(6) 0.3951(4) 0.0460(14) Uani 1.000000 .
H3 H 0.108(3) 0.549(6) 0.378(3) 0.043(17) Uiso 1.000000 .
C4 C 0.0776(4) 0.7222(7) 0.3570(5) 0.067(2) Uani 1.000000 .
H4 H 0.0403(4) 0.7126(7) 0.3111(5) 0.080(2) Uiso 1.000000 R
C5 C 0.0938(6) 0.8337(7) 0.3887(6) 0.082(3) Uani 1.000000 .
H5 H 0.063(5) 0.906(9) 0.362(5) 0.10(3) Uiso 1.000000 .
C6 C 0.1499(5) 0.8462(6) 0.4544(5) 0.076(2) Uani 1.000000 .
H6 H 0.1615(5) 0.9220(6) 0.4759(5) 0.092(3) Uiso 1.000000 R
C7 C 0.1898(4) 0.7456(5) 0.4893(4) 0.0523(16) Uani 1.000000 .
C8 C 0.2501(4) 0.7484(5) 0.5614(4) 0.0491(15) Uani 1.000000 .
C9 C 0.2782(5) 0.8523(6) 0.5998(5) 0.071(2) Uani 1.000000 .
H9 H 0.2612(5) 0.9275(6) 0.5788(5) 0.085(3) Uiso 1.000000 R
C10 C 0.3306(5) 0.8460(7) 0.6679(5) 0.075(2) Uani 1.000000 .
H10 H 0.3490(5) 0.9163(7) 0.6944(5) 0.090(3) Uiso 1.000000 R
C11 C 0.3557(5) 0.7359(8) 0.6968(5) 0.066(2) Uani 1.000000 .
H11 H 0.389(3) 0.718(6) 0.739(3) 0.039(17) Uiso 1.000000 .
C12 C 0.3276(4) 0.6327(6) 0.6563(4) 0.0528(16) Uani 1.000000 .
H12 H 0.346(3) 0.551(6) 0.672(3) 0.043(17) Uiso 1.000000 .
C13 C 0.1540(3) 0.2951(5) 0.4127(3) 0.0433(13) Uani 1.000000 .
H13 H 0.195(4) 0.323(6) 0.404(3) 0.056(19) Uiso 1.000000 .
C14 C 0.1073(4) 0.2017(5) 0.3787(4) 0.0508(15) Uani 1.000000 .
H14 H 0.111(5) 0.160(8) 0.341(5) 0.09(3) Uiso 1.000000 .
C15 C 0.0590(4) 0.1667(6) 0.4011(4) 0.0588(17) Uani 1.000000 .
H15 H 0.024(4) 0.107(6) 0.377(4) 0.06(2) Uiso 1.000000 .
C16 C 0.0561(4) 0.2284(6) 0.4545(4) 0.0540(16) Uani 1.000000 .
H16 H 0.020(4) 0.204(7) 0.471(4) 0.07(2) Uiso 1.000000 .
C17 C 0.1032(3) 0.3242(5) 0.4860(3) 0.0385(11) Uani 1.000000 .
C18 C 0.0983(3) 0.4010(5) 0.5391(3) 0.0400(12) Uani 1.000000 .
C19 C 0.0516(4) 0.3805(6) 0.5662(4) 0.0522(15) Uani 1.000000 .
H19 H 0.0230(4) 0.3108(6) 0.5542(4) 0.0626(18) Uiso 1.000000 R
C20 C 0.0473(4) 0.4646(7) 0.6114(4) 0.0616(18) Uani 1.000000 .
H20 H 0.0163(4) 0.4513(7) 0.6311(4) 0.074(2) Uiso 1.000000 R
C21 C 0.0877(4) 0.5656(7) 0.6273(4) 0.0590(18) Uani 1.000000 .
H21 H 0.083(4) 0.633(6) 0.653(4) 0.056(19) Uiso 1.000000 .
C22 C 0.1358(3) 0.5803(6) 0.6001(3) 0.0506(15) Uani 1.000000 .
H22 H 0.1651(3) 0.6492(6) 0.6120(3) 0.0607(18) Uiso 1.000000 R
C23 C 0.3384(3) 0.3204(4) 0.4804(3) 0.0359(11) Uani 1.000000 .
C24 C 0.3164(4) 0.2202(5) 0.5029(3) 0.0464(14) Uani 1.000000 .
H24 H 0.288(3) 0.225(6) 0.524(3) 0.046(17) Uiso 1.000000 .
C25 C 0.3342(4) 0.1059(5) 0.4909(4) 0.0548(17) Uani 1.000000 .
H25 H 0.320(4) 0.045(7) 0.506(4) 0.07(2) Uiso 1.000000 .
C26 C 0.3748(4) 0.0873(5) 0.4583(4) 0.0586(17) Uani 1.000000 .
C27 C 0.3939(7) -0.0381(7) 0.4454(6) 0.103(4) Uani 1.000000 .
H27a H 0.432(3) -0.071(3) 0.4887(11) 0.155(6) Uiso 1.000000 GR
H27b H 0.3514(12) -0.089(2) 0.428(4) 0.155(6) Uiso 1.000000 GR
H27c H 0.411(4) -0.0348(12) 0.411(3) 0.155(6) Uiso 1.000000 GR
C28 C 0.3980(5) 0.1877(6) 0.4362(4) 0.0618(19) Uani 1.000000 .
H28 H 0.427(4) 0.183(6) 0.418(4) 0.06(2) Uiso 1.000000 .
C29 C 0.3804(4) 0.3019(5) 0.4476(4) 0.0484(15) Uani 1.000000 .
H29 H 0.397(4) 0.357(8) 0.439(4) 0.08(3) Uiso 1.000000 .
C30 C 0.4054(3) 0.5178(5) 0.5705(3) 0.0398(12) Uani 1.000000 .
C31 C 0.4523(3) 0.4325(5) 0.6151(3) 0.0445(13) Uani 1.000000 .
H31 H 0.442(3) 0.358(6) 0.605(3) 0.046(17) Uiso 1.000000 .
C32 C 0.5183(4) 0.4654(6) 0.6704(4) 0.0560(16) Uani 1.000000 .
H32 H 0.547(4) 0.402(8) 0.695(4) 0.08(3) Uiso 1.000000 .
C33 C 0.5407(4) 0.5842(7) 0.6818(4) 0.0568(17) Uani 1.000000 .
C34 C 0.6166(4) 0.6163(9) 0.7362(5) 0.082(3) Uani 1.000000 .
H34a H 0.6506(6) 0.594(6) 0.7194(16) 0.123(4) Uiso 1.000000 GR
H34b H 0.6196(11) 0.7021(12) 0.745(3) 0.123(4) Uiso 1.000000 GR
H34c H 0.6284(14) 0.573(5) 0.7792(12) 0.123(4) Uiso 1.000000 GR
C35 C 0.4920(4) 0.6695(6) 0.6390(4) 0.0572(19) Uani 1.000000 .
H35 H 0.500(4) 0.734(6) 0.645(3) 0.049(19) Uiso 1.000000 .
C36 C 0.4258(4) 0.6384(5) 0.5855(4) 0.0479(15) Uani 1.000000 .
H36 H 0.393(3) 0.691(6) 0.557(3) 0.045(18) Uiso 1.000000 .
C37 C 0.3113(3) 0.5553(4) 0.4222(3) 0.0382(12) Uani 1.000000 .
C38 C 0.3668(3) 0.6231(5) 0.4215(3) 0.0447(13) Uani 1.000000 .
H38 H 0.4110(3) 0.6318(5) 0.4625(3) 0.0537(16) Uiso 1.000000 R
C39 C 0.3568(4) 0.6779(5) 0.3601(4) 0.0499(15) Uani 1.000000 .
H39 H 0.392(3) 0.719(6) 0.362(3) 0.045(17) Uiso 1.000000 .
C40 C 0.2940(4) 0.6665(6) 0.2992(4) 0.0523(16) Uani 1.000000 .
C41 C 0.2844(5) 0.7255(8) 0.2320(4) 0.074(2) Uani 1.000000 .
H41a H 0.250(3) 0.790(4) 0.2195(18) 0.111(3) Uiso 1.000000 GR
H41b H 0.3305(8) 0.757(5) 0.2388(11) 0.111(3) Uiso 1.000000 GR
H41c H 0.267(3) 0.6664(15) 0.1947(9) 0.111(3) Uiso 1.000000 GR
C42 C 0.2384(4) 0.5967(6) 0.2989(4) 0.0515(15) Uani 1.000000 .
H42 H 0.1952(4) 0.5857(6) 0.2573(4) 0.0618(18) Uiso 1.000000 R
C43 C 0.2475(3) 0.5438(5) 0.3602(4) 0.0462(14) Uani 1.000000 .
H43 H 0.211(4) 0.501(6) 0.357(3) 0.049(18) Uiso 1.000000 .
P2 P 0.00203(11) 0.43349(19) 0.20795(10) 0.0603(5) Uani 1.000000 .
F7 F 0.0833(3) 0.4327(9) 0.2624(4) 0.151(3) Uani 1.000000 .
F8 F 0.0079(10) 0.5418(9) 0.1776(9) 0.314(9) Uani 1.000000 .
F9 F -0.0814(3) 0.4195(8) 0.1590(3) 0.142(3) Uani 1.000000 .
F10 F 0.0164(5) 0.3668(9) 0.1525(5) 0.167(4) Uani 1.000000 .
F11 F -0.0021(7) 0.2972(8) 0.2252(6) 0.227(6) Uani 1.000000 .
F12 F -0.0146(4) 0.4776(13) 0.2627(4) 0.257(7) Uani 1.000000 .
P3 P 0.37182(12) 0.5206(2) 0.86164(12) 0.0687(5) Uani 1.000000 .
F1 F 0.2938(3) 0.4976(5) 0.7994(3) 0.115(2) Uani 1.000000 .
F2 F 0.3389(3) 0.5495(5) 0.9127(3) 0.1032(18) Uani 1.000000 .
F3 F 0.3806(4) 0.3830(5) 0.8816(3) 0.113(2) Uani 1.000000 .
F4 F 0.4507(3) 0.5475(6) 0.9215(3) 0.1081(19) Uani 1.000000 .
F5 F 0.4039(3) 0.4948(6) 0.8093(3) 0.0996(17) Uani 1.000000 .
F6 F 0.3626(4) 0.6592(5) 0.8407(3) 0.1055(18) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
N1 Ru1 P1 91.68(13) . . ?
N2 Ru1 P1 96.49(12) . . ?
N2 Ru1 N1 169.08(18) . . ?
N3 Ru1 P1 89.94(13) . . ?
N3 Ru1 N1 93.3(2) . . ?
N3 Ru1 N2 79.5(2) . . ?
N4 Ru1 P1 174.94(13) . . ?
N4 Ru1 N1 83.57(18) . . ?
N4 Ru1 N2 88.45(17) . . ?
N4 Ru1 N3 92.05(17) . . ?
N5 Ru1 P1 100.60(12) . . ?
N5 Ru1 N1 88.28(18) . . ?
N5 Ru1 N2 97.30(19) . . ?
N5 Ru1 N3 169.29(17) . . ?
N5 Ru1 N4 77.60(16) . . ?
C23 P1 Ru1 117.17(17) . . ?
C30 P1 Ru1 111.90(17) . . ?
C30 P1 C23 101.6(2) . . ?
C37 P1 Ru1 117.60(17) . . ?
C37 P1 C23 101.6(2) . . ?
C37 P1 C30 105.0(3) . . ?
C1 N1 Ru1 171.8(5) . . ?
C3 N2 Ru1 126.5(4) . . ?
C7 N2 Ru1 114.9(4) . . ?
C7 N2 C3 117.8(5) . . ?
C8 N3 Ru1 115.3(4) . . ?
C12 N3 Ru1 126.0(4) . . ?
C12 N3 C8 118.4(5) . . ?
C18 N4 Ru1 114.3(3) . . ?
C22 N4 Ru1 125.3(4) . . ?
C22 N4 C18 119.7(5) . . ?
C13 N5 Ru1 129.0(4) . . ?
C17 N5 Ru1 114.1(4) . . ?
C17 N5 C13 116.9(5) . . ?
C2 C1 N1 178.1(7) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H3 C3 N2 115(4) . . ?
C4 C3 N2 123.6(7) . . ?
C4 C3 H3 121(4) . . ?
H4 C4 C3 121.1(5) . . ?
C5 C4 C3 117.8(8) . . ?
C5 C4 H4 121.1(5) . . ?
H5 C5 C4 119(5) . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 121(5) . . ?
H6 C6 C5 120.3(4) . . ?
C7 C6 C5 119.3(7) . . ?
C7 C6 H6 120.3(5) . . ?
C6 C7 N2 121.3(7) . . ?
C8 C7 N2 114.9(5) . . ?
C8 C7 C6 123.7(6) . . ?
C7 C8 N3 114.8(5) . . ?
C9 C8 N3 120.9(7) . . ?
C9 C8 C7 124.3(6) . . ?
H9 C9 C8 119.8(5) . . ?
C10 C9 C8 120.3(7) . . ?
C10 C9 H9 119.8(4) . . ?
H10 C10 C9 120.5(4) . . ?
C11 C10 C9 119.0(7) . . ?
C11 C10 H10 120.5(5) . . ?
H11 C11 C10 129(4) . . ?
C12 C11 C10 119.4(8) . . ?
C12 C11 H11 112(4) . . ?
C11 C12 N3 121.9(7) . . ?
H12 C12 N3 114(4) . . ?
H12 C12 C11 124(4) . . ?
H13 C13 N5 110(4) . . ?
C14 C13 N5 123.8(6) . . ?
C14 C13 H13 126(4) . . ?
H14 C14 C13 120(5) . . ?
C15 C14 C13 118.8(6) . . ?
C15 C14 H14 121(5) . . ?
H15 C15 C14 121(4) . . ?
C16 C15 C14 119.2(6) . . ?
C16 C15 H15 119(4) . . ?
H16 C16 C15 120(4) . . ?
C17 C16 C15 119.8(6) . . ?
C17 C16 H16 120(4) . . ?
C16 C17 N5 121.5(5) . . ?
C18 C17 N5 116.1(5) . . ?
C18 C17 C16 122.3(5) . . ?
C17 C18 N4 115.0(4) . . ?
C19 C18 N4 120.9(5) . . ?
C19 C18 C17 124.0(5) . . ?
H19 C19 C18 120.6(4) . . ?
C20 C19 C18 118.9(6) . . ?
C20 C19 H19 120.6(4) . . ?
H20 C20 C19 119.9(4) . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20 119.9(4) . . ?
H21 C21 C20 125(4) . . ?
C22 C21 C20 118.6(6) . . ?
C22 C21 H21 116(4) . . ?
C21 C22 N4 121.7(6) . . ?
H22 C22 N4 119.2(3) . . ?
H22 C22 C21 119.2(4) . . ?
C24 C23 P1 121.7(4) . . ?
C29 C23 P1 120.8(4) . . ?
C29 C23 C24 117.4(5) . . ?
H24 C24 C23 123(4) . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 116(4) . . ?
H25 C25 C24 119(5) . . ?
C26 C25 C24 121.9(6) . . ?
C26 C25 H25 119(5) . . ?
C27 C26 C25 121.6(6) . . ?
C28 C26 C25 117.6(6) . . ?
C28 C26 C27 120.8(6) . . ?
H27a C27 C26 109.5 . . ?
H27b C27 C26 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C26 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28 C28 C26 123(5) . . ?
C29 C28 C26 120.9(6) . . ?
C29 C28 H28 116(5) . . ?
C28 C29 C23 121.2(6) . . ?
H29 C29 C23 118(6) . . ?
H29 C29 C28 121(6) . . ?
C31 C30 P1 120.3(4) . . ?
C36 C30 P1 122.4(5) . . ?
C36 C30 C31 117.3(6) . . ?
H31 C31 C30 118(4) . . ?
C32 C31 C30 121.0(6) . . ?
C32 C31 H31 120(4) . . ?
H32 C32 C31 114(5) . . ?
C33 C32 C31 121.5(7) . . ?
C33 C32 H32 124(5) . . ?
C34 C33 C32 120.6(8) . . ?
C35 C33 C32 117.0(7) . . ?
C35 C33 C34 122.3(7) . . ?
H34a C34 C33 109.5 . . ?
H34b C34 C33 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 C33 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H35 C35 C33 121(5) . . ?
C36 C35 C33 121.9(6) . . ?
C36 C35 H35 117(6) . . ?
C35 C36 C30 121.1(7) . . ?
H36 C36 C30 115(4) . . ?
H36 C36 C35 124(4) . . ?
C38 C37 P1 124.4(5) . . ?
C43 C37 P1 117.5(4) . . ?
C43 C37 C38 117.9(5) . . ?
H38 C38 C37 120.1(4) . . ?
C39 C38 C37 119.8(6) . . ?
C39 C38 H38 120.1(4) . . ?
H39 C39 C38 117(4) . . ?
C40 C39 C38 122.1(6) . . ?
C40 C39 H39 121(4) . . ?
C41 C40 C39 121.4(6) . . ?
C42 C40 C39 118.7(6) . . ?
C42 C40 C41 119.9(7) . . ?
H41a C41 C40 109.5 . . ?
H41b C41 C40 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C40 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H42 C42 C40 120.2(4) . . ?
C43 C42 C40 119.5(7) . . ?
C43 C42 H42 120.2(4) . . ?
C42 C43 C37 121.9(6) . . ?
H43 C43 C37 123(4) . . ?
H43 C43 C42 115(4) . . ?
F8 P2 F7 93.2(8) . . ?
F9 P2 F7 171.9(5) . . ?
F9 P2 F8 94.7(8) . . ?
F10 P2 F7 92.6(4) . . ?
F10 P2 F8 87.6(8) . . ?
F10 P2 F9 89.2(4) . . ?
F11 P2 F7 88.6(6) . . ?
F11 P2 F8 164.5(8) . . ?
F11 P2 F9 84.1(5) . . ?
F11 P2 F10 77.0(6) . . ?
F12 P2 F7 88.7(4) . . ?
F12 P2 F8 101.3(9) . . ?
F12 P2 F9 88.2(4) . . ?
F12 P2 F10 170.9(7) . . ?
F12 P2 F11 94.1(8) . . ?
F2 P3 F1 90.9(4) . . ?
F3 P3 F1 91.0(4) . . ?
F3 P3 F2 92.3(3) . . ?
F4 P3 F1 177.2(4) . . ?
F4 P3 F2 91.0(3) . . ?
F4 P3 F3 91.0(4) . . ?
F5 P3 F1 88.6(4) . . ?
F5 P3 F2 178.5(3) . . ?
F5 P3 F3 89.2(3) . . ?
F5 P3 F4 89.5(3) . . ?
F6 P3 F1 88.6(4) . . ?
F6 P3 F2 88.2(3) . . ?
F6 P3 F3 179.4(4) . . ?
F6 P3 F4 89.4(4) . . ?
F6 P3 F5 90.4(3) . . ?
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 P1 2.3465(13) . ?
Ru1 N1 2.037(5) . ?
Ru1 N2 2.058(5) . ?
Ru1 N3 2.053(5) . ?
Ru1 N4 2.119(4) . ?
Ru1 N5 2.107(5) . ?
P1 C23 1.834(5) . ?
P1 C30 1.827(6) . ?
P1 C37 1.837(5) . ?
N1 C1 1.122(8) . ?
N2 C3 1.333(8) . ?
N2 C7 1.365(8) . ?
N3 C8 1.366(8) . ?
N3 C12 1.337(9) . ?
N4 C18 1.352(7) . ?
N4 C22 1.331(7) . ?
N5 C13 1.346(7) . ?
N5 C17 1.366(7) . ?
C1 C2 1.451(9) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 H2c 0.9700 . ?
C3 H3 0.91(6) . ?
C3 C4 1.384(9) . ?
C4 H4 0.9400 . ?
C4 C5 1.382(12) . ?
C5 H5 1.03(9) . ?
C5 C6 1.364(13) . ?
C6 H6 0.9400 . ?
C6 C7 1.390(10) . ?
C7 C8 1.480(10) . ?
C8 C9 1.385(9) . ?
C9 H9 0.9400 . ?
C9 C10 1.367(12) . ?
C10 H10 0.9400 . ?
C10 C11 1.365(12) . ?
C11 H11 0.88(6) . ?
C11 C12 1.398(10) . ?
C12 H12 0.98(6) . ?
C13 H13 1.00(7) . ?
C13 C14 1.381(8) . ?
C14 H14 0.98(9) . ?
C14 C15 1.367(10) . ?
C15 H15 0.95(7) . ?
C15 C16 1.372(10) . ?
C16 H16 1.02(7) . ?
C16 C17 1.394(8) . ?
C17 C18 1.474(8) . ?
C18 C19 1.374(7) . ?
C19 H19 0.9400 . ?
C19 C20 1.389(9) . ?
C20 H20 0.9400 . ?
C20 C21 1.351(10) . ?
C21 H21 0.96(7) . ?
C21 C22 1.394(8) . ?
C22 H22 0.9400 . ?
C23 C24 1.379(7) . ?
C23 C29 1.379(8) . ?
C24 H24 0.90(6) . ?
C24 C25 1.385(8) . ?
C25 H25 0.86(8) . ?
C25 C26 1.352(9) . ?
C26 C27 1.515(9) . ?
C26 C28 1.391(9) . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C27 H27c 0.9700 . ?
C28 H28 0.86(7) . ?
C28 C29 1.379(8) . ?
C29 H29 0.77(8) . ?
C30 C31 1.383(8) . ?
C30 C36 1.400(7) . ?
C31 H31 0.86(6) . ?
C31 C32 1.388(9) . ?
C32 H32 0.92(8) . ?
C32 C33 1.387(9) . ?
C33 C34 1.512(10) . ?
C33 C35 1.384(11) . ?
C34 H34a 0.9700 . ?
C34 H34b 0.9700 . ?
C34 H34c 0.9700 . ?
C35 H35 0.74(7) . ?
C35 C36 1.371(10) . ?
C36 H36 0.89(6) . ?
C37 C38 1.392(7) . ?
C37 C43 1.387(9) . ?
C38 H38 0.9400 . ?
C38 C39 1.388(8) . ?
C39 H39 0.86(6) . ?
C39 C40 1.363(10) . ?
C40 C41 1.524(9) . ?
C40 C42 1.396(9) . ?
C41 H41a 0.9700 . ?
C41 H41b 0.9700 . ?
C41 H41c 0.9700 . ?
C42 H42 0.9400 . ?
C42 C43 1.382(8) . ?
C43 H43 0.87(7) . ?
P2 F7 1.552(6) . ?
P2 F8 1.407(8) . ?
P2 F9 1.569(6) . ?
P2 F10 1.556(7) . ?
P2 F11 1.575(10) . ?
P2 F12 1.468(6) . ?
P3 F1 1.577(6) . ?
P3 F2 1.586(5) . ?
P3 F3 1.579(6) . ?
P3 F4 1.579(6) . ?
P3 F5 1.591(5) . ?
P3 F6 1.596(6) . ?
