#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:59:16 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/95/7039533.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_7039533
loop_
_publ_author_name
'Paul, Bhaskar'
'Chakrabarti, Kaushik'
'Kundu, Sabuj'
_publ_section_title
;
 Optimum bifunctionality in a 2-(2-pyridyl-2-ol)-1,10-phenanthroline based
 ruthenium complex for transfer hydrogenation of ketones and nitriles:
 impact of the number of 2-hydroxypyridine fragments.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11162
_journal_page_last               11171
_journal_paper_doi               10.1039/c6dt01961g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C53 H41 Cl N3 O P2 Ru, F6 P, 3(C3 H3)'
_chemical_formula_sum            'C62 H50 Cl F6 N3 O P3 Ru'
_chemical_formula_weight         1196.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-01-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-02-16 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.455(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.058(5)
_cell_length_b                   23.924(5)
_cell_length_c                   22.914(5)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.50
_cell_volume                     5454(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         4.096
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1481 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8250.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0381P)²+27.7519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7342
_reflns_number_total             9570
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01961g2.cif
_cod_data_source_block           Complex
_cod_depositor_comments
'Adding full bibliography for 7039532--7039533.cif.'
_cod_database_code               7039533
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C74) = Uanis(C80) = Uanis(C76) = Uanis(C51) = Uanis(C2) = Uanis(C50)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C15(H15), C16(H16), C18(H18), C21(H21), C25(H25), C27(H27), C28(H28),
 C30(H30), C32(H32), C35(H35), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52),
 C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
 C69(H69), C70(H70), C72(H72), C73(H73), C75(H75), C80(H80), C76(H76), C51(H51),
  C2(H2), C50(H50), C74(H74)
3.b Fitted hexagon refined as free rotating group:
 C80(C76,C51,C2,C50,C74)
3.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ru1 Ru 0.51646(4) 0.19625(2) 0.85677(2) 0.01342(12) Uani 1 1 d .
Cl2 Cl 0.27845(12) 0.21232(5) 0.86314(6) 0.0187(3) Uani 1 1 d .
P3 P 0.58145(14) 0.23466(6) 0.95316(6) 0.0186(3) Uani 1 1 d .
P4 P 0.44621(13) 0.15821(6) 0.76019(6) 0.0166(3) Uani 1 1 d .
P5 P 0.81498(17) -0.06449(7) 0.76409(9) 0.0399(5) Uani 1 1 d .
C6 C 0.3350(7) 0.3718(3) 0.9590(3) 0.0398(16) Uani 1 1 d .
H6 H 0.2592 0.3881 0.9355 0.048 Uiso 1 1 calc R
F7 F 0.7794(4) -0.12332(15) 0.7321(2) 0.0553(12) Uani 1 1 d .
O8 O 0.3262(4) 0.09816(16) 0.91248(17) 0.0265(9) Uani 1 1 d .
H8 H 0.3096 0.1256 0.8896 0.040 Uiso 1 1 calc GR
F9 F 0.8515(4) -0.00579(15) 0.7959(2) 0.0566(12) Uani 1 1 d .
N10 N 0.5714(4) 0.27339(17) 0.82204(18) 0.0164(9) Uani 1 1 d .
N11 N 0.5402(4) 0.11379(17) 0.89073(18) 0.0170(9) Uani 1 1 d .
F12 F 0.9007(4) -0.04700(17) 0.71427(18) 0.0543(11) Uani 1 1 d .
F13 F 0.9462(4) -0.09204(15) 0.80049(18) 0.0499(10) Uani 1 1 d .
N14 N 0.7028(4) 0.17961(17) 0.84828(17) 0.0148(9) Uani 1 1 d .
C15 C 0.3961(6) 0.3237(2) 0.9398(3) 0.0268(13) Uani 1 1 d .
H15 H 0.3605 0.3068 0.9033 0.032 Uiso 1 1 calc R
C16 C 0.3874(8) 0.3951(3) 1.0129(3) 0.0482(19) Uani 1 1 d .
H16 H 0.3455 0.4270 1.0269 0.058 Uiso 1 1 calc R
C17 C 0.7721(5) 0.3168(2) 0.7924(2) 0.0209(12) Uani 1 1 d .
C18 C 0.9926(7) -0.0467(4) 0.9647(3) 0.054(2) Uani 1 1 d .
H18 H 0.9873 -0.0790 0.9403 0.065 Uiso 1 1 calc R
C19 C 0.3560(5) 0.0921(2) 0.7650(2) 0.0181(11) Uani 1 1 d .
C20 C 0.3284(5) 0.1956(2) 0.7048(2) 0.0202(11) Uani 1 1 d .
C21 C 0.2062(6) -0.0014(2) 0.7891(3) 0.0284(14) Uani 1 1 d .
H21 H 0.1555 -0.0330 0.7980 0.034 Uiso 1 1 calc R
F22 F 0.6855(4) -0.03758(17) 0.7258(3) 0.097(2) Uani 1 1 d .
C23 C 0.7574(5) 0.1296(2) 0.8624(2) 0.0162(11) Uani 1 1 d .
F24 F 0.7306(6) -0.08198(19) 0.8136(3) 0.099(2) Uani 1 1 d .
C25 C 0.9623(5) 0.1594(2) 0.8300(2) 0.0213(12) Uani 1 1 d .
H25 H 1.0516 0.1518 0.8233 0.026 Uiso 1 1 calc R
C26 C 0.6664(5) 0.0919(2) 0.8881(2) 0.0181(11) Uani 1 1 d .
C27 C 0.5701(5) 0.3693(2) 0.7907(2) 0.0224(12) Uani 1 1 d .
H27 H 0.5208 0.4031 0.7832 0.027 Uiso 1 1 calc R
C28 C 0.8889(5) 0.1182(2) 0.8528(2) 0.0186(11) Uani 1 1 d .
H28 H 0.9273 0.0824 0.8619 0.022 Uiso 1 1 calc R
C29 C 0.7050(5) 0.2713(2) 0.8130(2) 0.0135(11) Uani 1 1 d .
C30 C 0.3450(6) -0.0040(2) 0.7965(2) 0.0253(13) Uani 1 1 d .
H30 H 0.3894 -0.0379 0.8092 0.030 Uiso 1 1 calc R
C31 C 0.9064(5) 0.2125(2) 0.8165(2) 0.0189(12) Uani 1 1 d .
C32 C 0.9732(5) 0.2592(2) 0.7940(2) 0.0243(13) Uani 1 1 d .
H32 H 1.0630 0.2551 0.7864 0.029 Uiso 1 1 calc R
C33 C 0.5541(5) 0.1936(2) 1.0182(2) 0.0218(12) Uani 1 1 d .
C34 C 0.7741(5) 0.2204(2) 0.8261(2) 0.0153(11) Uani 1 1 d .
C35 C 0.4823(6) 0.0262(2) 0.9313(3) 0.0280(14) Uani 1 1 d .
H35 H 0.4168 0.0037 0.9461 0.034 Uiso 1 1 calc R
C36 C 0.5871(5) 0.1476(2) 0.7186(2) 0.0189(12) Uani 1 1 d .
C37 C 0.9101(5) 0.3085(2) 0.7835(2) 0.0247(13) Uani 1 1 d .
H37 H 0.9578 0.3389 0.7698 0.030 Uiso 1 1 calc R
C38 C 0.5067(6) 0.3012(2) 0.9734(2) 0.0259(13) Uani 1 1 d .
C39 C 0.3881(6) 0.1545(2) 1.0722(3) 0.0293(14) Uani 1 1 d .
H39 H 0.2972 0.1451 1.0744 0.035 Uiso 1 1 calc R
C40 C 0.2712(5) 0.2459(2) 0.7163(2) 0.0203(12) Uani 1 1 d .
H40 H 0.2954 0.2633 0.7536 0.024 Uiso 1 1 calc R
C41 C 0.5083(5) 0.3218(2) 0.8102(2) 0.0175(11) Uani 1 1 d .
H41 H 0.4164 0.3243 0.8152 0.021 Uiso 1 1 calc R
C42 C 0.7017(6) 0.0388(2) 0.9067(2) 0.0231(12) Uani 1 1 d .
H42 H 0.7891 0.0248 0.9041 0.028 Uiso 1 1 calc R
C43 C 0.7626(5) 0.2489(2) 0.9626(2) 0.0210(12) Uani 1 1 d .
C44 C 0.6548(6) 0.0979(2) 0.7135(2) 0.0269(13) Uani 1 1 d .
H44 H 0.6226 0.0643 0.7286 0.032 Uiso 1 1 calc R
C45 C 1.0340(6) 0.2671(3) 0.9580(3) 0.0372(16) Uani 1 1 d .
H45 H 1.1266 0.2734 0.9561 0.045 Uiso 1 1 calc R
C46 C 0.4197(6) 0.0425(2) 0.7856(2) 0.0234(12) Uani 1 1 d .
H46 H 0.5151 0.0407 0.7921 0.028 Uiso 1 1 calc R
C47 C 0.6084(6) 0.0059(2) 0.9292(3) 0.0282(14) Uani 1 1 d .
H47 H 0.6319 -0.0307 0.9431 0.034 Uiso 1 1 calc R
C48 C 0.7514(6) 0.1946(3) 0.6689(2) 0.0326(15) Uani 1 1 d .
H48 H 0.7845 0.2280 0.6538 0.039 Uiso 1 1 calc R
C49 C 0.7019(6) 0.3668(2) 0.7826(2) 0.0242(13) Uani 1 1 d .
H49 H 0.7453 0.3991 0.7703 0.029 Uiso 1 1 calc R
C52 C 0.2938(6) 0.1708(3) 0.6496(3) 0.0304(14) Uani 1 1 d .
H52 H 0.3340 0.1364 0.6410 0.036 Uiso 1 1 calc R
C53 C 0.6364(5) 0.1963(2) 0.6954(2) 0.0239(12) Uani 1 1 d .
H53 H 0.5906 0.2308 0.6980 0.029 Uiso 1 1 calc R
C54 C 0.5596(6) 0.3254(2) 1.0270(2) 0.0299(14) Uani 1 1 d .
H54 H 0.6366 0.3098 1.0503 0.036 Uiso 1 1 calc R
C55 C 0.4209(6) 0.1793(2) 1.0219(3) 0.0259(13) Uani 1 1 d .
H55 H 0.3526 0.1867 0.9895 0.031 Uiso 1 1 calc R
C56 C 0.6184(7) 0.1568(3) 1.1159(3) 0.0368(16) Uani 1 1 d .
H56 H 0.6868 0.1486 1.1479 0.044 Uiso 1 1 calc R
C57 C 0.9443(6) 0.3102(3) 0.9489(3) 0.0351(16) Uani 1 1 d .
H57 H 0.9754 0.3465 0.9409 0.042 Uiso 1 1 calc R
C58 C 0.2151(5) 0.0934(2) 0.7569(2) 0.0242(13) Uani 1 1 d .
H58 H 0.1696 0.1267 0.7432 0.029 Uiso 1 1 calc R
C59 C 0.1779(6) 0.2713(2) 0.6735(3) 0.0276(13) Uani 1 1 d .
H59 H 0.1386 0.3060 0.6817 0.033 Uiso 1 1 calc R
C60 C 0.7701(6) 0.0969(3) 0.6863(3) 0.0373(16) Uani 1 1 d .
H60 H 0.8159 0.0626 0.6831 0.045 Uiso 1 1 calc R
C61 C 0.4510(5) 0.0808(2) 0.9112(2) 0.0201(12) Uani 1 1 d .
C62 C 0.6506(6) 0.1823(2) 1.0657(2) 0.0297(14) Uani 1 1 d .
H62 H 0.7414 0.1922 1.0639 0.036 Uiso 1 1 calc R
C63 C 0.1428(6) 0.2461(3) 0.6196(3) 0.0335(15) Uani 1 1 d .
H63 H 0.0781 0.2631 0.5907 0.040 Uiso 1 1 calc R
C64 C 0.2015(7) 0.1962(3) 0.6075(3) 0.0402(16) Uani 1 1 d .
H64 H 0.1781 0.1792 0.5699 0.048 Uiso 1 1 calc R
C65 C 0.9886(6) 0.2138(3) 0.9700(2) 0.0330(15) Uani 1 1 d .
H65 H 1.0503 0.1836 0.9766 0.040 Uiso 1 1 calc R
C66 C 0.1417(6) 0.0474(2) 0.7686(3) 0.0282(14) Uani 1 1 d .
H66 H 0.0463 0.0490 0.7625 0.034 Uiso 1 1 calc R
C67 C 0.8086(6) 0.3021(3) 0.9512(2) 0.0299(14) Uani 1 1 d .
H67 H 0.7476 0.3325 0.9450 0.036 Uiso 1 1 calc R
C68 C 0.8536(6) 0.2050(2) 0.9721(2) 0.0253(13) Uani 1 1 d .
H68 H 0.8228 0.1686 0.9802 0.030 Uiso 1 1 calc R
C69 C 0.8183(6) 0.1450(3) 0.6641(3) 0.0374(16) Uani 1 1 d .
H69 H 0.8969 0.1440 0.6457 0.045 Uiso 1 1 calc R
C70 C 0.4860(7) 0.1435(3) 1.1192(3) 0.0337(15) Uani 1 1 d .
H70 H 0.4629 0.1267 1.1538 0.040 Uiso 1 1 calc R
C72 C 0.9237(7) -0.0443(3) 1.0118(3) 0.0451(18) Uani 1 1 d .
H72 H 0.8705 -0.0753 1.0198 0.054 Uiso 1 1 calc R
C73 C 0.4988(7) 0.3726(3) 1.0462(3) 0.0408(17) Uani 1 1 d .
H73 H 0.5346 0.3895 1.0827 0.049 Uiso 1 1 calc R
C75 C 0.9293(7) 0.0011(4) 1.0472(3) 0.049(2) Uani 1 1 d .
H75 H 0.8808 0.0019 1.0798 0.059 Uiso 1 1 calc R
C80 C 1.1323(8) -0.0120(3) 0.6000(4) 0.114(2) Uani 1 1 d .
H80 H 1.0499 -0.0029 0.6133 0.137 Uiso 1 1 calc R
C76 C 1.2537(10) 0.0004(3) 0.6349(3) 0.114(2) Uani 1 1 d G
H76 H 1.2543 0.0180 0.6721 0.137 Uiso 1 1 calc R
C51 C 1.3743(8) -0.0130(3) 0.6154(3) 0.114(2) Uani 1 1 d G
H51 H 1.4573 -0.0045 0.6393 0.137 Uiso 1 1 calc R
C2 C 1.3735(8) -0.0387(3) 0.5610(4) 0.114(2) Uani 1 1 d G
H2 H 1.4559 -0.0478 0.5476 0.137 Uiso 1 1 calc R
C50 C 1.2521(10) -0.0511(3) 0.5261(3) 0.114(2) Uani 1 1 d G
H50 H 1.2515 -0.0687 0.4888 0.137 Uiso 1 1 calc R
C74 C 1.1315(8) -0.0378(3) 0.5456(4) 0.114(2) Uani 1 1 d G
H74 H 1.0485 -0.0462 0.5217 0.137 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
P3 Ru1 Cl2 91.23(5) . .
P3 Ru1 P4 178.74(5) . .
P4 Ru1 Cl2 87.52(5) . .
N10 Ru1 Cl2 101.37(11) . .
N10 Ru1 P3 87.78(12) . .
N10 Ru1 P4 92.39(12) . .
N10 Ru1 N11 158.13(16) . .
N11 Ru1 Cl2 100.49(12) . .
N11 Ru1 P3 91.02(12) . .
N11 Ru1 P4 89.29(12) . .
N14 Ru1 Cl2 176.42(12) . .
N14 Ru1 P3 91.97(12) . .
N14 Ru1 P4 89.29(12) . .
N14 Ru1 N10 80.37(16) . .
N14 Ru1 N11 77.84(16) . .
C33 P3 Ru1 119.36(18) . .
C33 P3 C38 98.1(2) . .
C38 P3 Ru1 119.79(19) . .
C43 P3 Ru1 108.19(17) . .
C43 P3 C33 105.5(2) . .
C43 P3 C38 104.1(3) . .
C19 P4 Ru1 110.65(17) . .
C19 P4 C20 100.8(2) . .
C19 P4 C36 109.7(2) . .
C20 P4 Ru1 121.64(18) . .
C20 P4 C36 100.3(2) . .
C36 P4 Ru1 112.67(17) . .
F9 P5 F7 179.6(2) . .
F12 P5 F7 90.6(2) . .
F12 P5 F9 89.1(2) . .
F12 P5 F13 89.4(2) . .
F12 P5 F22 89.1(3) . .
F13 P5 F7 89.3(2) . .
F13 P5 F9 90.4(2) . .
F22 P5 F7 89.6(2) . .
F22 P5 F9 90.6(3) . .
F22 P5 F13 178.2(3) . .
F24 P5 F7 89.3(3) . .
F24 P5 F9 90.9(2) . .
F24 P5 F12 179.7(4) . .
F24 P5 F13 90.3(3) . .
F24 P5 F22 91.2(3) . .
C15 C6 H6 120.6 . .
C16 C6 H6 120.6 . .
C16 C6 C15 118.8(6) . .
C61 O8 H8 109.5 . .
C29 N10 Ru1 109.7(3) . .
C41 N10 Ru1 133.9(3) . .
C41 N10 C29 116.4(4) . .
C26 N11 Ru1 113.0(3) . .
C61 N11 Ru1 129.5(4) . .
C61 N11 C26 117.5(4) . .
C23 N14 Ru1 121.7(3) . .
C23 N14 C34 120.9(4) . .
C34 N14 Ru1 117.4(3) . .
C6 C15 H15 119.9 . .
C38 C15 C6 120.2(6) . .
C38 C15 H15 119.9 . .
C6 C16 H16 119.6 . .
C73 C16 C6 120.8(6) . .
C73 C16 H16 119.6 . .
C29 C17 C37 117.4(5) . .
C49 C17 C29 117.7(5) . .
C49 C17 C37 124.8(5) . .
C72 C18 H18 120.4 . .
C72 C18 C75 119.2(8) . 3_757
C75 C18 H18 120.4 3_757 .
C46 C19 P4 123.0(4) . .
C46 C19 C58 117.9(5) . .
C58 C19 P4 118.2(4) . .
C40 C20 P4 122.7(4) . .
C40 C20 C52 119.3(5) . .
C52 C20 P4 118.0(4) . .
C30 C21 H21 120.2 . .
C30 C21 C66 119.6(5) . .
C66 C21 H21 120.2 . .
N14 C23 C26 112.8(4) . .
N14 C23 C28 120.1(5) . .
C28 C23 C26 127.1(5) . .
C28 C25 H25 119.7 . .
C28 C25 C31 120.7(5) . .
C31 C25 H25 119.7 . .
N11 C26 C23 114.6(4) . .
C42 C26 N11 122.3(5) . .
C42 C26 C23 123.1(5) . .
C41 C27 H27 120.2 . .
C49 C27 H27 120.2 . .
C49 C27 C41 119.5(5) . .
C23 C28 H28 120.3 . .
C25 C28 C23 119.4(5) . .
C25 C28 H28 120.3 . .
N10 C29 C17 123.1(5) . .
N10 C29 C34 117.1(4) . .
C17 C29 C34 119.7(5) . .
C21 C30 H30 119.8 . .
C21 C30 C46 120.4(5) . .
C46 C30 H30 119.8 . .
C25 C31 C32 126.0(5) . .
C34 C31 C25 116.7(5) . .
C34 C31 C32 117.3(5) . .
C31 C32 H32 119.6 . .
C37 C32 C31 120.8(5) . .
C37 C32 H32 119.6 . .
C55 C33 P3 116.0(4) . .
C62 C33 P3 125.0(4) . .
C62 C33 C55 118.5(5) . .
N14 C34 C29 115.5(4) . .
N14 C34 C31 122.2(5) . .
C31 C34 C29 122.4(5) . .
C47 C35 H35 120.5 . .
C47 C35 C61 119.0(5) . .
C61 C35 H35 120.5 . .
C44 C36 P4 126.1(4) . .
C44 C36 C53 118.5(5) . .
C53 C36 P4 115.0(4) . .
C17 C37 H37 118.9 . .
C32 C37 C17 122.3(5) . .
C32 C37 H37 118.9 . .
C15 C38 P3 121.6(4) . .
C15 C38 C54 120.4(5) . .
C54 C38 P3 117.7(5) . .
C55 C39 H39 119.8 . .
C70 C39 H39 119.8 . .
C70 C39 C55 120.3(6) . .
C20 C40 H40 119.8 . .
C20 C40 C59 120.4(5) . .
C59 C40 H40 119.8 . .
N10 C41 C27 123.5(5) . .
N10 C41 H41 118.3 . .
C27 C41 H41 118.3 . .
C26 C42 H42 120.5 . .
C26 C42 C47 119.0(5) . .
C47 C42 H42 120.5 . .
C67 C43 P3 119.9(4) . .
C68 C43 P3 119.9(4) . .
C68 C43 C67 119.4(5) . .
C36 C44 H44 119.9 . .
C36 C44 C60 120.2(6) . .
C60 C44 H44 119.9 . .
C57 C45 H45 120.3 . .
C57 C45 C65 119.5(6) . .
C65 C45 H45 120.3 . .
C19 C46 H46 119.7 . .
C30 C46 C19 120.6(5) . .
C30 C46 H46 119.7 . .
C35 C47 C42 119.7(5) . .
C35 C47 H47 120.1 . .
C42 C47 H47 120.1 . .
C53 C48 H48 119.7 . .
C69 C48 H48 119.7 . .
C69 C48 C53 120.6(6) . .
C17 C49 H49 120.2 . .
C27 C49 C17 119.7(5) . .
C27 C49 H49 120.2 . .
C20 C52 H52 120.0 . .
C64 C52 C20 120.0(6) . .
C64 C52 H52 120.0 . .
C36 C53 H53 119.8 . .
C48 C53 C36 120.4(6) . .
C48 C53 H53 119.8 . .
C38 C54 H54 120.3 . .
C73 C54 C38 119.4(6) . .
C73 C54 H54 120.3 . .
C33 C55 H55 119.8 . .
C39 C55 C33 120.3(6) . .
C39 C55 H55 119.8 . .
C62 C56 H56 120.2 . .
C62 C56 C70 119.5(6) . .
C70 C56 H56 120.2 . .
C45 C57 H57 119.3 . .
C45 C57 C67 121.3(6) . .
C67 C57 H57 119.3 . .
C19 C58 H58 119.4 . .
C66 C58 C19 121.2(5) . .
C66 C58 H58 119.4 . .
C40 C59 H59 120.1 . .
C63 C59 C40 119.9(5) . .
C63 C59 H59 120.1 . .
C44 C60 H60 119.6 . .
C69 C60 C44 120.9(6) . .
C69 C60 H60 119.6 . .
O8 C61 N11 120.7(5) . .
O8 C61 C35 116.8(5) . .
N11 C61 C35 122.4(5) . .
C33 C62 C56 121.4(6) . .
C33 C62 H62 119.3 . .
C56 C62 H62 119.3 . .
C59 C63 H63 120.0 . .
C59 C63 C64 120.1(6) . .
C64 C63 H63 120.0 . .
C52 C64 C63 120.3(6) . .
C52 C64 H64 119.8 . .
C63 C64 H64 119.8 . .
C45 C65 H65 120.1 . .
C68 C65 C45 119.9(6) . .
C68 C65 H65 120.1 . .
C21 C66 H66 119.9 . .
C58 C66 C21 120.2(5) . .
C58 C66 H66 119.9 . .
C43 C67 H67 120.3 . .
C57 C67 C43 119.5(6) . .
C57 C67 H67 120.3 . .
C43 C68 H68 119.7 . .
C65 C68 C43 120.5(6) . .
C65 C68 H68 119.7 . .
C48 C69 H69 120.3 . .
C60 C69 C48 119.3(5) . .
C60 C69 H69 120.3 . .
C39 C70 C56 119.9(6) . .
C39 C70 H70 120.0 . .
C56 C70 H70 120.0 . .
C18 C72 H72 119.1 . .
C75 C72 C18 121.8(7) . .
C75 C72 H72 119.1 . .
C16 C73 C54 120.4(6) . .
C16 C73 H73 119.8 . .
C54 C73 H73 119.8 . .
C18 C75 H75 120.5 3_757 .
C72 C75 C18 119.0(7) . 3_757
C72 C75 H75 120.5 . .
C76 C80 H80 120.0 . .
C76 C80 C74 120.0 . .
C74 C80 H80 120.0 . .
C80 C76 H76 120.0 . .
C51 C76 C80 120.0 . .
C51 C76 H76 120.0 . .
C76 C51 H51 120.0 . .
C2 C51 C76 120.0 . .
C2 C51 H51 120.0 . .
C51 C2 H2 120.0 . .
C51 C2 C50 120.0 . .
C50 C2 H2 120.0 . .
C2 C50 H50 120.0 . .
C74 C50 C2 120.0 . .
C74 C50 H50 120.0 . .
C80 C74 H74 120.0 . .
C50 C74 C80 120.0 . .
C50 C74 H74 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Cl2 2.4501(17) .
Ru1 P3 2.3928(15) .
Ru1 P4 2.4010(15) .
Ru1 N10 2.115(4) .
Ru1 N11 2.121(4) .
Ru1 N14 1.953(4) .
P3 C33 1.839(5) .
P3 C38 1.848(6) .
P3 C43 1.834(6) .
P4 C19 1.835(5) .
P4 C20 1.837(5) .
P4 C36 1.838(5) .
P5 F7 1.603(4) .
P5 F9 1.600(4) .
P5 F12 1.585(4) .
P5 F13 1.596(4) .
P5 F22 1.595(5) .
P5 F24 1.570(5) .
C6 H6 0.9500 .
C6 C15 1.406(8) .
C6 C16 1.386(9) .
O8 H8 0.8400 .
O8 C61 1.326(6) .
N10 C29 1.391(6) .
N10 C41 1.329(6) .
N11 C26 1.383(7) .
N11 C61 1.331(7) .
N14 C23 1.336(6) .
N14 C34 1.354(6) .
C15 H15 0.9500 .
C15 C38 1.369(8) .
C16 H16 0.9500 .
C16 C73 1.369(10) .
C17 C29 1.399(7) .
C17 C37 1.445(7) .
C17 C49 1.391(8) .
C18 H18 0.9500 .
C18 C72 1.366(10) .
C18 C75 1.394(11) 3_757
C19 C46 1.396(8) .
C19 C58 1.402(7) .
C20 C40 1.375(7) .
C20 C52 1.394(8) .
C21 H21 0.9500 .
C21 C30 1.382(8) .
C21 C66 1.384(8) .
C23 C26 1.469(7) .
C23 C28 1.399(7) .
C25 H25 0.9500 .
C25 C28 1.380(7) .
C25 C31 1.405(7) .
C26 C42 1.372(7) .
C27 H27 0.9500 .
C27 C41 1.400(7) .
C27 C49 1.366(8) .
C28 H28 0.9500 .
C29 C34 1.412(7) .
C30 H30 0.9500 .
C30 C46 1.387(8) .
C31 C32 1.437(7) .
C31 C34 1.392(7) .
C32 H32 0.9500 .
C32 C37 1.344(8) .
C33 C55 1.397(8) .
C33 C62 1.374(8) .
C35 H35 0.9500 .
C35 C47 1.366(8) .
C35 C61 1.406(8) .
C36 C44 1.383(8) .
C36 C53 1.402(8) .
C37 H37 0.9500 .
C38 C54 1.391(8) .
C39 H39 0.9500 .
C39 C55 1.380(8) .
C39 C70 1.373(9) .
C40 H40 0.9500 .
C40 C59 1.392(8) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C42 C47 1.381(8) .
C43 C67 1.393(8) .
C43 C68 1.389(8) .
C44 H44 0.9500 .
C44 C60 1.395(8) .
C45 H45 0.9500 .
C45 C57 1.365(9) .
C45 C65 1.396(9) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 H48 0.9500 .
C48 C53 1.385(8) .
C48 C69 1.376(9) .
C49 H49 0.9500 .
C52 H52 0.9500 .
C52 C64 1.377(8) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C54 C73 1.387(8) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C56 C62 1.381(8) .
C56 C70 1.382(9) .
C57 H57 0.9500 .
C57 C67 1.387(8) .
C58 H58 0.9500 .
C58 C66 1.374(8) .
C59 H59 0.9500 .
C59 C63 1.373(8) .
C60 H60 0.9500 .
C60 C69 1.375(9) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C63 C64 1.378(9) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C65 C68 1.382(8) .
C66 H66 0.9500 .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 H70 0.9500 .
C72 H72 0.9500 .
C72 C75 1.352(11) .
C73 H73 0.9500 .
C75 C18 1.395(11) 3_757
C75 H75 0.9500 .
C80 H80 0.9500 .
C80 C76 1.3900 .
C80 C74 1.3900 .
C76 H76 0.9500 .
C76 C51 1.3900 .
C51 H51 0.9500 .
C51 C2 1.3900 .
C2 H2 0.9500 .
C2 C50 1.3900 .
C50 H50 0.9500 .
C50 C74 1.3900 .
C74 H74 0.9500 .
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_4
Ru1 P3 C33 C55 -60.3(5) . .
Ru1 P3 C33 C62 127.9(5) . .
Ru1 P3 C38 C15 13.3(5) . .
Ru1 P3 C38 C54 -172.1(4) . .
Ru1 P3 C43 C67 95.2(4) . .
Ru1 P3 C43 C68 -74.7(4) . .
Ru1 P4 C19 C46 -72.2(5) . .
Ru1 P4 C19 C58 97.1(4) . .
Ru1 P4 C20 C40 -2.3(5) . .
Ru1 P4 C20 C52 179.4(4) . .
Ru1 P4 C36 C44 97.3(5) . .
Ru1 P4 C36 C53 -76.0(4) . .
Ru1 N10 C29 C17 -177.5(4) . .
Ru1 N10 C29 C34 1.8(5) . .
Ru1 N10 C41 C27 175.3(4) . .
Ru1 N11 C26 C23 -0.2(5) . .
Ru1 N11 C26 C42 -178.7(4) . .
Ru1 N11 C61 O8 0.0(7) . .
Ru1 N11 C61 C35 178.7(4) . .
Ru1 N14 C23 C26 -4.0(6) . .
Ru1 N14 C23 C28 176.6(4) . .
Ru1 N14 C34 C29 1.5(6) . .
Ru1 N14 C34 C31 -178.0(4) . .
P3 C33 C55 C39 -172.2(4) . .
P3 C33 C62 C56 172.3(5) . .
P3 C38 C54 C73 -174.4(5) . .
P3 C43 C67 C57 -169.4(4) . .
P3 C43 C68 C65 169.6(4) . .
P4 C19 C46 C30 170.4(4) . .
P4 C19 C58 C66 -170.1(4) . .
P4 C20 C40 C59 -177.2(4) . .
P4 C20 C52 C64 177.3(5) . .
P4 C36 C44 C60 -172.5(5) . .
P4 C36 C53 C48 172.9(4) . .
C6 C15 C38 P3 174.6(4) . .
C6 C15 C38 C54 0.2(9) . .
C6 C16 C73 C54 -1.3(11) . .
N10 C29 C34 N14 -2.3(7) . .
N10 C29 C34 C31 177.3(5) . .
N11 C26 C42 C47 -0.4(8) . .
N14 C23 C26 N11 2.5(6) . .
N14 C23 C26 C42 -179.0(5) . .
N14 C23 C28 C25 1.6(7) . .
C15 C6 C16 C73 1.7(11) . .
C15 C38 C54 C73 0.2(9) . .
C16 C6 C15 C38 -1.2(9) . .
C17 C29 C34 N14 177.1(4) . .
C17 C29 C34 C31 -3.3(8) . .
C18 C72 C75 C18 0.1(11) . 3_757
C19 P4 C20 C40 120.3(5) . .
C19 P4 C20 C52 -58.0(5) . .
C19 P4 C36 C44 -26.5(6) . .
C19 P4 C36 C53 160.2(4) . .
C19 C58 C66 C21 0.5(8) . .
C20 P4 C19 C46 157.8(4) . .
C20 P4 C19 C58 -32.9(5) . .
C20 P4 C36 C44 -131.9(5) . .
C20 P4 C36 C53 54.8(4) . .
C20 C40 C59 C63 0.0(8) . .
C20 C52 C64 C63 0.0(10) . .
C21 C30 C46 C19 -2.1(8) . .
C23 N14 C34 C29 -180.0(4) . .
C23 N14 C34 C31 0.5(7) . .
C23 C26 C42 C47 -178.7(5) . .
C25 C31 C32 C37 -179.0(5) . .
C25 C31 C34 N14 1.2(8) . .
C25 C31 C34 C29 -178.4(5) . .
C26 N11 C61 O8 -176.9(5) . .
C26 N11 C61 C35 1.8(7) . .
C26 C23 C28 C25 -177.7(5) . .
C26 C42 C47 C35 1.5(8) . .
C28 C23 C26 N11 -178.1(5) . .
C28 C23 C26 C42 0.3(8) . .
C28 C25 C31 C32 178.4(5) . .
C28 C25 C31 C34 -1.4(8) . .
C29 N10 C41 C27 -1.2(7) . .
C29 C17 C37 C32 0.4(8) . .
C29 C17 C49 C27 -2.8(8) . .
C30 C21 C66 C58 -1.5(9) . .
C31 C25 C28 C23 0.1(8) . .
C31 C32 C37 C17 -2.0(8) . .
C32 C31 C34 N14 -178.7(5) . .
C32 C31 C34 C29 1.8(8) . .
C33 P3 C38 C15 -117.4(5) . .
C33 P3 C38 C54 57.2(5) . .
C33 P3 C43 C67 -136.0(4) . .
C33 P3 C43 C68 54.1(5) . .
C34 N14 C23 C26 177.6(4) . .
C34 N14 C23 C28 -1.9(7) . .
C34 C31 C32 C37 0.9(8) . .
C36 P4 C19 C46 52.7(5) . .
C36 P4 C19 C58 -138.0(4) . .
C36 P4 C20 C40 -127.2(5) . .
C36 P4 C20 C52 54.5(5) . .
C36 C44 C60 C69 -0.1(9) . .
C37 C17 C29 N10 -178.5(5) . .
C37 C17 C29 C34 2.2(7) . .
C37 C17 C49 C27 177.9(5) . .
C38 P3 C33 C55 70.7(5) . .
C38 P3 C33 C62 -101.1(5) . .
C38 P3 C43 C67 -33.3(5) . .
C38 P3 C43 C68 156.8(4) . .
C38 C54 C73 C16 0.3(10) . .
C40 C20 C52 C64 -1.1(9) . .
C40 C59 C63 C64 -1.1(9) . .
C41 N10 C29 C17 -0.2(7) . .
C41 N10 C29 C34 179.2(4) . .
C41 C27 C49 C17 1.5(8) . .
C43 P3 C33 C55 177.9(4) . .
C43 P3 C33 C62 6.0(6) . .
C43 P3 C38 C15 134.3(5) . .
C43 P3 C38 C54 -51.1(5) . .
C44 C36 C53 C48 -0.9(8) . .
C44 C60 C69 C48 0.0(10) . .
C45 C57 C67 C43 -0.3(8) . .
C45 C65 C68 C43 -0.2(8) . .
C46 C19 C58 C66 -0.3(8) . .
C47 C35 C61 O8 178.1(5) . .
C47 C35 C61 N11 -0.7(8) . .
C49 C17 C29 N10 2.2(8) . .
C49 C17 C29 C34 -177.1(5) . .
C49 C17 C37 C32 179.7(5) . .
C49 C27 C41 N10 0.6(8) . .
C52 C20 C40 C59 1.1(8) . .
C53 C36 C44 C60 0.6(8) . .
C53 C48 C69 C60 -0.3(9) . .
C55 C33 C62 C56 0.6(9) . .
C55 C39 C70 C56 -0.5(9) . .
C57 C45 C65 C68 0.5(9) . .
C58 C19 C46 C30 1.1(8) . .
C59 C63 C64 C52 1.1(10) . .
C61 N11 C26 C23 177.2(4) . .
C61 N11 C26 C42 -1.3(7) . .
C61 C35 C47 C42 -1.0(9) . .
C62 C33 C55 C39 0.2(8) . .
C62 C56 C70 C39 1.3(10) . .
C65 C45 C57 C67 -0.2(9) . .
C66 C21 C30 C46 2.3(8) . .
C67 C43 C68 C65 -0.3(8) . .
C68 C43 C67 C57 0.6(8) . .
C69 C48 C53 C36 0.8(9) . .
C70 C39 C55 C33 -0.3(9) . .
C70 C56 C62 C33 -1.4(10) . .
C75 C18 C72 C75 -0.1(11) 3_757 .
C80 C76 C51 C2 0.0 . .
C76 C80 C74 C50 0.0 . .
C76 C51 C2 C50 0.0 . .
C51 C2 C50 C74 0.0 . .
C2 C50 C74 C80 0.0 . .
C74 C80 C76 C51 0.0 . .
