#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/10/4341023.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_4341023
loop_
_publ_author_name
'Huang, Jing'
'Chen, Jinzhu'
'Gao, Hui'
'Chen, Limin'
_publ_section_title
;
 Kinetic aspects for the reduction of CO₂ and CS₂ with
 mixed-ligand ruthenium(II) hydride complexes containing phosphine and
 bipyridine.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9570
_journal_page_last               9580
_journal_paper_doi               10.1021/ic500866d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         ' C39 H32 N4 O2 P Ru, F6 P, 0.13(C4 H6 N2)'
_chemical_formula_sum            'C39.5 H32.75 F6 N4.25 O2 P2 Ru'
_chemical_formula_weight         875.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.915(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.063(4)
_cell_length_b                   15.083(6)
_cell_length_c                   27.020(10)
_cell_measurement_reflns_used    13078
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      1.6
_cell_volume                     3831(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multiplayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38049
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.8957
_exptl_absorpt_correction_T_min  0.8862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1774
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9148
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                7989
_reflns_number_total             9211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500866d_si_004.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 4341023--4341025.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C39.50 H32.75 F6 N4.25 O2 P2 Ru'
_cod_database_code               4341023
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.20513(3) 0.237061(19) 0.168331(10) 0.02435(9) Uani 1 1 d . . .
N1 N 0.2854(3) 0.14632(19) 0.12756(10) 0.0242(6) Uani 1 1 d . . .
N2 N 0.2806(3) 0.1357(2) 0.22441(11) 0.0283(6) Uani 1 1 d . . .
N3 N 0.0086(3) 0.1784(2) 0.13919(12) 0.0327(7) Uani 1 1 d . . .
N4 N 0.1037(3) 0.3019(2) 0.21222(11) 0.0303(7) Uani 1 1 d . . .
N5 N 0.977(2) 0.0368(12) 0.9753(7) 0.079(4) Uani 0.25 1 d PDU . .
O1 O 0.3953(2) 0.30313(17) 0.21330(9) 0.0306(5) Uani 1 1 d . . .
O2 O 0.5616(3) 0.20634(19) 0.20999(11) 0.0382(6) Uani 1 1 d . . .
C1 C 0.3032(3) 0.3908(2) 0.08933(12) 0.0254(7) Uani 1 1 d . . .
C2 C 0.2977(4) 0.4736(2) 0.06541(13) 0.0285(7) Uani 1 1 d . . .
H2A H 0.2142 0.5088 0.0569 0.034 Uiso 1 1 calc R . .
C3 C 0.4124(4) 0.5045(3) 0.05408(13) 0.0317(8) Uani 1 1 d . . .
H3A H 0.4085 0.5613 0.0384 0.038 Uiso 1 1 calc R . .
C4 C 0.5338(4) 0.4527(3) 0.06550(13) 0.0335(8) Uani 1 1 d . . .
H4A H 0.6125 0.4738 0.0573 0.040 Uiso 1 1 calc R . .
C5 C 0.5402(4) 0.3709(3) 0.08868(13) 0.0302(8) Uani 1 1 d . . .
H5A H 0.6230 0.3354 0.0962 0.036 Uiso 1 1 calc R . .
C6 C 0.4259(3) 0.3402(2) 0.10114(12) 0.0263(7) Uani 1 1 d . . .
H6A H 0.4316 0.2841 0.1178 0.032 Uiso 1 1 calc R . .
C7 C 0.0115(3) 0.3302(2) 0.04366(13) 0.0278(7) Uani 1 1 d . . .
C8 C -0.1239(4) 0.3078(3) 0.04407(14) 0.0325(8) Uani 1 1 d . . .
H8A H -0.1401 0.3083 0.0766 0.039 Uiso 1 1 calc R . .
C9 C -0.2333(4) 0.2852(3) -0.00199(17) 0.0439(10) Uani 1 1 d . . .
H9A H -0.3244 0.2708 -0.0011 0.053 Uiso 1 1 calc R . .
C10 C -0.2102(5) 0.2836(4) -0.04939(18) 0.0618(14) Uani 1 1 d . . .
H10A H -0.2856 0.2686 -0.0813 0.074 Uiso 1 1 calc R . .
C11 C -0.0767(5) 0.3041(4) -0.05032(16) 0.0619(14) Uani 1 1 d . . .
H11A H -0.0605 0.3018 -0.0829 0.074 Uiso 1 1 calc R . .
C12 C 0.0337(4) 0.3279(3) -0.00404(14) 0.0411(10) Uani 1 1 d . . .
H12A H 0.1244 0.3425 -0.0051 0.049 Uiso 1 1 calc R . .
C13 C 0.0986(4) 0.4564(2) 0.12975(13) 0.0279(7) Uani 1 1 d . . .
C14 C -0.0361(4) 0.4932(3) 0.10914(15) 0.0349(8) Uani 1 1 d . . .
H14A H -0.1074 0.4651 0.0803 0.042 Uiso 1 1 calc R . .
C15 C -0.0682(4) 0.5711(3) 0.13021(18) 0.0456(10) Uani 1 1 d . . .
H15A H -0.1612 0.5955 0.1157 0.055 Uiso 1 1 calc R . .
C16 C 0.0340(4) 0.6131(3) 0.17199(16) 0.0413(9) Uani 1 1 d . . .
H16A H 0.0114 0.6658 0.1866 0.050 Uiso 1 1 calc R . .
C17 C 0.1699(4) 0.5779(3) 0.19243(15) 0.0387(9) Uani 1 1 d . . .
H17A H 0.2416 0.6069 0.2207 0.046 Uiso 1 1 calc R . .
C18 C 0.2011(4) 0.5000(3) 0.17151(13) 0.0338(8) Uani 1 1 d . . .
H18A H 0.2943 0.4760 0.1860 0.041 Uiso 1 1 calc R . .
C19 C 0.2746(3) 0.1504(2) 0.07639(13) 0.0284(7) Uani 1 1 d . . .
H19A H 0.2352 0.2023 0.0567 0.034 Uiso 1 1 calc R . .
C20 C 0.3185(4) 0.0823(3) 0.05115(14) 0.0357(8) Uani 1 1 d . . .
H20A H 0.3101 0.0883 0.0151 0.043 Uiso 1 1 calc R . .
C21 C 0.3742(4) 0.0065(3) 0.07872(15) 0.0392(9) Uani 1 1 d . . .
H21A H 0.4050 -0.0409 0.0622 0.047 Uiso 1 1 calc R . .
C22 C 0.3845(4) 0.0003(3) 0.13110(15) 0.0350(8) Uani 1 1 d . . .
H22A H 0.4223 -0.0517 0.1509 0.042 Uiso 1 1 calc R . .
C23 C 0.3395(3) 0.0703(2) 0.15454(13) 0.0259(7) Uani 1 1 d . . .
C24 C 0.3452(3) 0.0675(2) 0.20973(13) 0.0273(7) Uani 1 1 d . . .
C25 C 0.4140(4) 0.0020(2) 0.24529(14) 0.0331(8) Uani 1 1 d . . .
H25A H 0.4593 -0.0456 0.2345 0.040 Uiso 1 1 calc R . .
C26 C 0.4165(4) 0.0060(3) 0.29689(15) 0.0398(9) Uani 1 1 d . . .
H26A H 0.4621 -0.0390 0.3217 0.048 Uiso 1 1 calc R . .
C27 C 0.3517(4) 0.0766(3) 0.31154(15) 0.0428(10) Uani 1 1 d . . .
H27A H 0.3527 0.0814 0.3467 0.051 Uiso 1 1 calc R . .
C28 C 0.2855(4) 0.1400(3) 0.27437(14) 0.0359(9) Uani 1 1 d . . .
H28A H 0.2416 0.1888 0.2846 0.043 Uiso 1 1 calc R . .
C29 C -0.0336(4) 0.1153(3) 0.10171(17) 0.0427(10) Uani 1 1 d . . .
H29A H 0.0297 0.0977 0.0846 0.051 Uiso 1 1 calc R . .
C30 C -0.1662(5) 0.0748(3) 0.0870(2) 0.0565(13) Uani 1 1 d . . .
H30A H -0.1925 0.0300 0.0605 0.068 Uiso 1 1 calc R . .
C31 C -0.2578(5) 0.1006(3) 0.1111(2) 0.0570(13) Uani 1 1 d . . .
H31A H -0.3489 0.0736 0.1013 0.068 Uiso 1 1 calc R . .
C32 C -0.2201(4) 0.1649(3) 0.14939(18) 0.0463(10) Uani 1 1 d . . .
H32A H -0.2836 0.1825 0.1665 0.056 Uiso 1 1 calc R . .
C33 C -0.0844(4) 0.2045(3) 0.16287(15) 0.0356(9) Uani 1 1 d . . .
C34 C -0.0338(4) 0.2753(3) 0.20164(15) 0.0354(9) Uani 1 1 d . . .
C35 C -0.1156(5) 0.3150(3) 0.22707(17) 0.0498(11) Uani 1 1 d . . .
H35A H -0.2114 0.2970 0.2193 0.060 Uiso 1 1 calc R . .
C36 C -0.0579(5) 0.3803(3) 0.26334(18) 0.0523(12) Uani 1 1 d . . .
H36A H -0.1146 0.4089 0.2801 0.063 Uiso 1 1 calc R . .
C37 C 0.0826(5) 0.4054(3) 0.27585(16) 0.0468(11) Uani 1 1 d . . .
H37A H 0.1248 0.4494 0.3019 0.056 Uiso 1 1 calc R . .
C38 C 0.1600(4) 0.3633(3) 0.24872(14) 0.0390(9) Uani 1 1 d . . .
H38A H 0.2567 0.3794 0.2568 0.047 Uiso 1 1 calc R . .
C39 C 0.5194(4) 0.2706(3) 0.22786(14) 0.0313(8) Uani 1 1 d D . .
H39 H 0.586(3) 0.297(2) 0.2605(9) 0.038(11) Uiso 1 1 d D . .
C40 C 0.951(2) 0.0989(12) 0.9461(6) 0.058(4) Uani 0.25 1 d PDU . .
C41 C 0.9183(19) 0.1211(12) 0.8892(6) 0.052(4) Uani 0.25 1 d PDU . .
H41A H 0.9044 0.1853 0.8842 0.078 Uiso 0.25 1 calc PR . .
H41B H 0.8312 0.0903 0.8675 0.078 Uiso 0.25 1 calc PR . .
H41C H 0.9973 0.1024 0.8785 0.078 Uiso 0.25 1 calc PR . .
P1 P 0.15255(8) 0.35223(6) 0.10713(3) 0.02328(18) Uani 1 1 d . . .
F1 F 0.4417(5) 0.3133(3) 0.38062(16) 0.0752(14) Uani 0.854(6) 1 d PU A 1
F1' F 0.460(2) 0.2580(17) 0.3969(9) 0.062(5) Uani 0.146(6) 1 d PU A 2
F2 F 0.2857(4) 0.3929(2) 0.40446(16) 0.0685(13) Uani 0.854(6) 1 d PU A 1
F2' F 0.343(2) 0.3840(15) 0.3786(8) 0.061(5) Uani 0.146(6) 1 d PU A 2
P3 P 0.34620(10) 0.29570(7) 0.41504(4) 0.0325(2) Uani 1 1 d . . .
F3 F 0.2515(4) 0.2769(3) 0.45042(13) 0.0624(11) Uani 0.854(6) 1 d PU A 1
F3' F 0.224(2) 0.3344(17) 0.4312(9) 0.057(5) Uani 0.146(6) 1 d PU A 2
F4 F 0.4075(4) 0.1975(2) 0.42735(15) 0.0638(12) Uani 0.854(6) 1 d PU A 1
F4' F 0.340(3) 0.2153(16) 0.4465(8) 0.064(5) Uani 0.146(6) 1 d PU A 2
F5 F 0.2214(2) 0.25942(15) 0.36401(9) 0.0433(6) Uani 1 1 d . A .
F6 F 0.4704(2) 0.33261(17) 0.46609(10) 0.0527(7) Uani 1 1 d . A .
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_3
N3 Ru1 N4 79.55(13) .
N3 Ru1 N1 90.92(12) .
N4 Ru1 N1 167.14(12) .
N3 Ru1 N2 90.79(12) .
N4 Ru1 N2 93.23(11) .
N1 Ru1 N2 78.16(11) .
N3 Ru1 O1 167.22(11) .
N4 Ru1 O1 88.74(11) .
N1 Ru1 O1 99.84(10) .
N2 Ru1 O1 84.74(11) .
N3 Ru1 P1 96.08(9) .
N4 Ru1 P1 91.19(9) .
N1 Ru1 P1 98.45(8) .
N2 Ru1 P1 172.42(8) .
O1 Ru1 P1 89.20(7) .
C19 N1 C23 117.2(3) .
C19 N1 Ru1 127.2(2) .
C23 N1 Ru1 115.1(2) .
C28 N2 C24 119.1(3) .
C28 N2 Ru1 124.7(3) .
C24 N2 Ru1 115.6(2) .
C29 N3 C33 118.2(3) .
C29 N3 Ru1 126.7(3) .
C33 N3 Ru1 115.1(3) .
C38 N4 C34 119.5(3) .
C38 N4 Ru1 126.3(3) .
C34 N4 Ru1 114.3(3) .
C40 N5 N5 170(3) 3_757
C39 O1 Ru1 125.8(2) .
C6 C1 C2 118.9(3) .
C6 C1 P1 120.9(3) .
C2 C1 P1 120.2(3) .
C3 C2 C1 120.5(3) .
C3 C2 H2A 119.8 .
C1 C2 H2A 119.8 .
C2 C3 C4 120.1(3) .
C2 C3 H3A 120.0 .
C4 C3 H3A 120.0 .
C5 C4 C3 120.0(3) .
C5 C4 H4A 120.0 .
C3 C4 H4A 120.0 .
C4 C5 C6 120.1(3) .
C4 C5 H5A 119.9 .
C6 C5 H5A 119.9 .
C5 C6 C1 120.4(3) .
C5 C6 H6A 119.8 .
C1 C6 H6A 119.8 .
C12 C7 C8 118.6(3) .
C12 C7 P1 123.3(3) .
C8 C7 P1 117.8(3) .
C9 C8 C7 121.0(4) .
C9 C8 H8A 119.5 .
C7 C8 H8A 119.5 .
C8 C9 C10 119.8(4) .
C8 C9 H9A 120.1 .
C10 C9 H9A 120.1 .
C9 C10 C11 119.8(4) .
C9 C10 H10A 120.1 .
C11 C10 H10A 120.1 .
C10 C11 C12 120.6(4) .
C10 C11 H11A 119.7 .
C12 C11 H11A 119.7 .
C7 C12 C11 120.1(4) .
C7 C12 H12A 120.0 .
C11 C12 H12A 120.0 .
C14 C13 C18 118.2(3) .
C14 C13 P1 124.9(3) .
C18 C13 P1 116.9(3) .
C13 C14 C15 120.7(4) .
C13 C14 H14A 119.6 .
C15 C14 H14A 119.6 .
C16 C15 C14 120.5(4) .
C16 C15 H15A 119.7 .
C14 C15 H15A 119.7 .
C15 C16 C17 119.4(4) .
C15 C16 H16A 120.3 .
C17 C16 H16A 120.3 .
C16 C17 C18 119.8(4) .
C16 C17 H17A 120.1 .
C18 C17 H17A 120.1 .
C17 C18 C13 121.4(3) .
C17 C18 H18A 119.3 .
C13 C18 H18A 119.3 .
N1 C19 C20 123.1(3) .
N1 C19 H19A 118.5 .
C20 C19 H19A 118.5 .
C21 C20 C19 119.3(3) .
C21 C20 H20A 120.3 .
C19 C20 H20A 120.3 .
C20 C21 C22 118.6(4) .
C20 C21 H21A 120.7 .
C22 C21 H21A 120.7 .
C21 C22 C23 119.9(3) .
C21 C22 H22A 120.1 .
C23 C22 H22A 120.1 .
N1 C23 C22 121.9(3) .
N1 C23 C24 115.4(3) .
C22 C23 C24 122.7(3) .
N2 C24 C25 121.0(3) .
N2 C24 C23 115.3(3) .
C25 C24 C23 123.6(3) .
C24 C25 C26 119.5(4) .
C24 C25 H25A 120.2 .
C26 C25 H25A 120.2 .
C27 C26 C25 118.8(3) .
C27 C26 H26A 120.6 .
C25 C26 H26A 120.6 .
C28 C27 C26 118.9(4) .
C28 C27 H27A 120.6 .
C26 C27 H27A 120.6 .
N2 C28 C27 122.6(4) .
N2 C28 H28A 118.7 .
C27 C28 H28A 118.7 .
N3 C29 C30 122.7(4) .
N3 C29 H29A 118.7 .
C30 C29 H29A 118.7 .
C31 C30 C29 118.8(4) .
C31 C30 H30A 120.6 .
C29 C30 H30A 120.6 .
C30 C31 C32 120.8(4) .
C30 C31 H31A 119.6 .
C32 C31 H31A 119.6 .
C31 C32 C33 118.4(4) .
C31 C32 H32A 120.8 .
C33 C32 H32A 120.8 .
N3 C33 C32 121.2(4) .
N3 C33 C34 115.2(3) .
C32 C33 C34 123.6(4) .
N4 C34 C35 120.4(4) .
N4 C34 C33 115.7(3) .
C35 C34 C33 123.9(4) .
C36 C35 C34 119.5(4) .
C36 C35 H35A 120.2 .
C34 C35 H35A 120.2 .
C35 C36 C37 120.6(4) .
C35 C36 H36A 119.7 .
C37 C36 H36A 119.7 .
C36 C37 C38 117.4(4) .
C36 C37 H37A 121.3 .
C38 C37 H37A 121.3 .
N4 C38 C37 122.6(4) .
N4 C38 H38A 118.7 .
C37 C38 H38A 118.7 .
O2 C39 O1 128.8(3) .
O2 C39 H39 117(2) .
O1 C39 H39 114(2) .
N5 C40 C41 141(2) .
C40 C41 H41A 109.5 .
C40 C41 H41B 109.5 .
H41A C41 H41B 109.5 .
C40 C41 H41C 109.5 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
C7 P1 C13 104.19(16) .
C7 P1 C1 104.41(15) .
C13 P1 C1 100.67(16) .
C7 P1 Ru1 115.83(12) .
C13 P1 Ru1 114.94(11) .
C1 P1 Ru1 115.00(11) .
F4' P3 F1' 94.1(14) .
F4' P3 F3' 86.9(13) .
F1' P3 F3' 177.5(11) .
F4' P3 F2 139.9(12) .
F1' P3 F2 125.6(10) .
F3' P3 F2 53.8(9) .
F4' P3 F1 129.1(12) .
F1' P3 F1 35.0(9) .
F3' P3 F1 143.9(10) .
F2 P3 F1 90.8(3) .
F4' P3 F4 38.7(11) .
F1' P3 F4 55.6(10) .
F3' P3 F4 125.1(10) .
F2 P3 F4 178.4(2) .
F1 P3 F4 90.5(2) .
F4' P3 F5 91.8(8) .
F1' P3 F5 92.6(9) .
F3' P3 F5 85.1(7) .
F2 P3 F5 91.64(15) .
F1 P3 F5 90.33(17) .
F4 P3 F5 89.32(15) .
F4' P3 F6 88.4(8) .
F1' P3 F6 87.7(9) .
F3' P3 F6 94.6(7) .
F2 P3 F6 87.98(16) .
F1 P3 F6 89.80(18) .
F4 P3 F6 91.06(16) .
F5 P3 F6 179.60(15) .
F4' P3 F3 50.1(11) .
F1' P3 F3 144.2(10) .
F3' P3 F3 36.9(9) .
F2 P3 F3 90.0(2) .
F1 P3 F3 179.1(3) .
F4 P3 F3 88.8(2) .
F5 P3 F3 90.14(16) .
F6 P3 F3 89.73(16) .
F4' P3 F2' 176.6(11) .
F1' P3 F2' 88.0(13) .
F3' P3 F2' 91.0(13) .
F2 P3 F2' 38.4(9) .
F1 P3 F2' 53.0(9) .
F4 P3 F2' 143.0(10) .
F5 P3 F2' 85.4(7) .
F6 P3 F2' 94.4(7) .
F3 P3 F2' 127.8(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N3 2.050(3) .
Ru1 N4 2.066(3) .
Ru1 N1 2.091(3) .
Ru1 N2 2.095(3) .
Ru1 O1 2.114(2) .
Ru1 P1 2.3253(11) .
N1 C19 1.349(4) .
N1 C23 1.364(4) .
N2 C28 1.335(4) .
N2 C24 1.350(4) .
N3 C29 1.343(5) .
N3 C33 1.367(5) .
N4 C38 1.324(5) .
N4 C34 1.370(5) .
N5 C40 1.193(10) .
N5 N5 1.67(3) 3_757
O1 C39 1.267(4) .
O2 C39 1.224(4) .
C1 C6 1.389(4) .
C1 C2 1.398(5) .
C1 P1 1.841(3) .
C2 C3 1.377(5) .
C2 H2A 0.9500 .
C3 C4 1.389(5) .
C3 H3A 0.9500 .
C4 C5 1.375(5) .
C4 H4A 0.9500 .
C5 C6 1.389(4) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C12 1.385(5) .
C7 C8 1.408(5) .
C7 P1 1.824(3) .
C8 C9 1.378(5) .
C8 H8A 0.9500 .
C9 C10 1.381(6) .
C9 H9A 0.9500 .
C10 C11 1.387(6) .
C10 H10A 0.9500 .
C11 C12 1.391(5) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.384(5) .
C13 C18 1.393(5) .
C13 P1 1.837(4) .
C14 C15 1.393(5) .
C14 H14A 0.9500 .
C15 C16 1.380(6) .
C15 H15A 0.9500 .
C16 C17 1.385(5) .
C16 H16A 0.9500 .
C17 C18 1.387(5) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C20 1.390(5) .
C19 H19A 0.9500 .
C20 C21 1.371(5) .
C20 H20A 0.9500 .
C21 C22 1.384(5) .
C21 H21A 0.9500 .
C22 C23 1.387(5) .
C22 H22A 0.9500 .
C23 C24 1.473(5) .
C24 C25 1.380(5) .
C25 C26 1.387(5) .
C25 H25A 0.9500 .
C26 C27 1.379(5) .
C26 H26A 0.9500 .
C27 C28 1.374(5) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.391(5) .
C29 H29A 0.9500 .
C30 C31 1.362(6) .
C30 H30A 0.9500 .
C31 C32 1.369(6) .
C31 H31A 0.9500 .
C32 C33 1.414(5) .
C32 H32A 0.9500 .
C33 C34 1.455(6) .
C34 C35 1.383(5) .
C35 C36 1.364(6) .
C35 H35A 0.9500 .
C36 C37 1.383(6) .
C36 H36A 0.9500 .
C37 C38 1.398(5) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C39 H39 0.982(10) .
C40 C41 1.491(10) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
F1 P3 1.581(3) .
F1' P3 1.51(2) .
F2 P3 1.574(3) .
F2' P3 1.650(19) .
P3 F4' 1.50(2) .
P3 F3' 1.558(18) .
P3 F4 1.593(3) .
P3 F5 1.594(2) .
P3 F6 1.595(2) .
P3 F3 1.598(3) .
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
N3 Ru1 N1 C19 83.0(3) .
N4 Ru1 N1 C19 124.9(5) .
N2 Ru1 N1 C19 173.6(3) .
O1 Ru1 N1 C19 -103.9(3) .
P1 Ru1 N1 C19 -13.3(3) .
N3 Ru1 N1 C23 -88.9(2) .
N4 Ru1 N1 C23 -47.0(6) .
N2 Ru1 N1 C23 1.7(2) .
O1 Ru1 N1 C23 84.2(2) .
P1 Ru1 N1 C23 174.8(2) .
N3 Ru1 N2 C28 -95.9(3) .
N4 Ru1 N2 C28 -16.3(3) .
N1 Ru1 N2 C28 173.4(3) .
O1 Ru1 N2 C28 72.1(3) .
P1 Ru1 N2 C28 109.2(6) .
N3 Ru1 N2 C24 93.3(3) .
N4 Ru1 N2 C24 172.9(2) .
N1 Ru1 N2 C24 2.5(2) .
O1 Ru1 N2 C24 -98.7(2) .
P1 Ru1 N2 C24 -61.6(8) .
N4 Ru1 N3 C29 -180.0(3) .
N1 Ru1 N3 C29 -8.7(3) .
N2 Ru1 N3 C29 -86.8(3) .
O1 Ru1 N3 C29 -156.1(4) .
P1 Ru1 N3 C29 89.9(3) .
N4 Ru1 N3 C33 -3.3(2) .
N1 Ru1 N3 C33 168.0(3) .
N2 Ru1 N3 C33 89.9(3) .
O1 Ru1 N3 C33 20.6(6) .
P1 Ru1 N3 C33 -93.4(2) .
N3 Ru1 N4 C38 179.5(3) .
N1 Ru1 N4 C38 136.8(5) .
N2 Ru1 N4 C38 89.3(3) .
O1 Ru1 N4 C38 4.6(3) .
P1 Ru1 N4 C38 -84.5(3) .
N3 Ru1 N4 C34 0.7(2) .
N1 Ru1 N4 C34 -42.0(6) .
N2 Ru1 N4 C34 -89.5(2) .
O1 Ru1 N4 C34 -174.2(2) .
P1 Ru1 N4 C34 96.6(2) .
N3 Ru1 O1 C39 120.1(5) .
N4 Ru1 O1 C39 143.6(3) .
N1 Ru1 O1 C39 -26.8(3) .
N2 Ru1 O1 C39 50.2(3) .
P1 Ru1 O1 C39 -125.2(3) .
C6 C1 C2 C3 -0.4(5) .
P1 C1 C2 C3 177.2(3) .
C1 C2 C3 C4 1.2(5) .
C2 C3 C4 C5 -0.7(5) .
C3 C4 C5 C6 -0.5(5) .
C4 C5 C6 C1 1.3(5) .
C2 C1 C6 C5 -0.9(5) .
P1 C1 C6 C5 -178.4(2) .
C12 C7 C8 C9 -1.0(6) .
P1 C7 C8 C9 -176.1(3) .
C7 C8 C9 C10 0.6(6) .
C8 C9 C10 C11 0.5(8) .
C9 C10 C11 C12 -1.2(9) .
C8 C7 C12 C11 0.3(6) .
P1 C7 C12 C11 175.1(4) .
C10 C11 C12 C7 0.8(8) .
C18 C13 C14 C15 -0.9(6) .
P1 C13 C14 C15 177.8(3) .
C13 C14 C15 C16 0.2(6) .
C14 C15 C16 C17 0.9(6) .
C15 C16 C17 C18 -1.3(6) .
C16 C17 C18 C13 0.6(6) .
C14 C13 C18 C17 0.5(5) .
P1 C13 C18 C17 -178.2(3) .
C23 N1 C19 C20 -1.4(5) .
Ru1 N1 C19 C20 -173.1(3) .
N1 C19 C20 C21 0.8(6) .
C19 C20 C21 C22 0.1(6) .
C20 C21 C22 C23 -0.3(6) .
C19 N1 C23 C22 1.2(5) .
Ru1 N1 C23 C22 173.9(3) .
C19 N1 C23 C24 -178.1(3) .
Ru1 N1 C23 C24 -5.4(4) .
C21 C22 C23 N1 -0.4(5) .
C21 C22 C23 C24 178.9(3) .
C28 N2 C24 C25 0.9(5) .
Ru1 N2 C24 C25 172.3(3) .
C28 N2 C24 C23 -177.5(3) .
Ru1 N2 C24 C23 -6.1(4) .
N1 C23 C24 N2 7.6(4) .
C22 C23 C24 N2 -171.7(3) .
N1 C23 C24 C25 -170.7(3) .
C22 C23 C24 C25 10.0(5) .
N2 C24 C25 C26 0.2(5) .
C23 C24 C25 C26 178.5(3) .
C24 C25 C26 C27 -1.0(6) .
C25 C26 C27 C28 0.7(6) .
C24 N2 C28 C27 -1.3(6) .
Ru1 N2 C28 C27 -171.8(3) .
C26 C27 C28 N2 0.5(7) .
C33 N3 C29 C30 -1.2(6) .
Ru1 N3 C29 C30 175.4(3) .
N3 C29 C30 C31 0.6(7) .
C29 C30 C31 C32 -0.3(8) .
C30 C31 C32 C33 0.6(7) .
C29 N3 C33 C32 1.5(5) .
Ru1 N3 C33 C32 -175.5(3) .
C29 N3 C33 C34 -177.8(3) .
Ru1 N3 C33 C34 5.2(4) .
C31 C32 C33 N3 -1.3(6) .
C31 C32 C33 C34 178.0(4) .
C38 N4 C34 C35 3.0(5) .
Ru1 N4 C34 C35 -178.1(3) .
C38 N4 C34 C33 -177.1(3) .
Ru1 N4 C34 C33 1.8(4) .
N3 C33 C34 N4 -4.7(5) .
C32 C33 C34 N4 176.0(3) .
N3 C33 C34 C35 175.3(4) .
C32 C33 C34 C35 -4.0(6) .
N4 C34 C35 C36 -0.8(6) .
C33 C34 C35 C36 179.2(4) .
C34 C35 C36 C37 -1.7(7) .
C35 C36 C37 C38 2.1(7) .
C34 N4 C38 C37 -2.7(5) .
Ru1 N4 C38 C37 178.6(3) .
C36 C37 C38 N4 0.2(6) .
Ru1 O1 C39 O2 19.3(6) .
N5 N5 C40 C41 165(13) 3_757
C12 C7 P1 C13 116.5(3) .
C8 C7 P1 C13 -68.5(3) .
C12 C7 P1 C1 11.3(4) .
C8 C7 P1 C1 -173.7(3) .
C12 C7 P1 Ru1 -116.2(3) .
C8 C7 P1 Ru1 58.7(3) .
C14 C13 P1 C7 15.2(4) .
C18 C13 P1 C7 -166.2(3) .
C14 C13 P1 C1 123.2(3) .
C18 C13 P1 C1 -58.2(3) .
C14 C13 P1 Ru1 -112.6(3) .
C18 C13 P1 Ru1 66.0(3) .
C6 C1 P1 C7 -112.5(3) .
C2 C1 P1 C7 70.0(3) .
C6 C1 P1 C13 139.7(3) .
C2 C1 P1 C13 -37.8(3) .
C6 C1 P1 Ru1 15.6(3) .
C2 C1 P1 Ru1 -162.0(2) .
N3 Ru1 P1 C7 -25.76(16) .
N4 Ru1 P1 C7 -105.38(16) .
N1 Ru1 P1 C7 66.08(15) .
N2 Ru1 P1 C7 129.0(7) .
O1 Ru1 P1 C7 165.90(14) .
N3 Ru1 P1 C13 95.93(15) .
N4 Ru1 P1 C13 16.32(15) .
N1 Ru1 P1 C13 -172.23(14) .
N2 Ru1 P1 C13 -109.3(7) .
O1 Ru1 P1 C13 -72.40(14) .
N3 Ru1 P1 C1 -147.82(15) .
N4 Ru1 P1 C1 132.56(15) .
N1 Ru1 P1 C1 -55.99(14) .
N2 Ru1 P1 C1 6.9(7) .
O1 Ru1 P1 C1 43.84(14) .
