#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:55:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179161 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312284.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_4312284
loop_
_publ_author_name
'Sanjay K. Singh'
'Manoj Trivedi'
'M. Chandra'
'Abhaya N. Sahay'
'Daya Shankar Pandey'
_publ_section_title
;
 Luminescent Piano-Stool Complexes Incorporating
 1-(4-Cyanophenyl)imidazole: Synthesis, Spectral, and Structural Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8600
_journal_page_last               8608
_journal_paper_doi               10.1021/ic049256m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C35 H30 Cl3 F6 N3 P2 Ru'
_chemical_formula_sum            'C35 H30 Cl3 F6 N3 P2 Ru'
_chemical_formula_weight         875.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.373(8)
_cell_angle_beta                 97.987(7)
_cell_angle_gamma                106.853(8)
_cell_formula_units_Z            2
_cell_length_a                   11.1490(9)
_cell_length_b                   11.5520(12)
_cell_length_c                   15.0040(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1788.9(3)
_computing_cell_refinement       'Argus (Nonius, MACH3 software)'
_computing_data_collection       'Argus (Nonius, MACH3 software)'
_computing_data_reduction        'Maxus (Nonius software)'
_computing_molecular_graphics    'ORTEP-32 (Faruggia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5659
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        3
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'Golden yellow'
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0566P)²+1.6827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                4775
_reflns_number_total             5659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049256msi20040608_091606.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+1.6827P] 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^)+(0.0566P)^2^+1.6827P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4312284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.80565(4) 0.62355(3) 0.65579(3) 0.03779(13) Uani 1 d . . .
P1 P 0.87719(11) 0.77998(11) 0.79362(8) 0.0382(3) Uani 1 d . . .
P2 P 0.73459(13) 0.50892(14) 0.27558(10) 0.0547(4) Uani 1 d . . .
N1 N 0.9580(3) 0.7263(3) 0.6008(3) 0.0406(9) Uani 1 d . . .
N2 N 1.1451(4) 0.8342(4) 0.5788(3) 0.0492(10) Uani 1 d . . .
N3 N 1.7720(5) 1.1654(5) 0.6700(5) 0.0872(17) Uani 1 d . . .
C1 C 0.7042(11) 0.4530(6) 0.5485(5) 0.094(3) Uani 1 d . . .
H1 H 0.6744 0.4449 0.4860 0.113 Uiso 1 calc R . .
C2 C 0.6274(6) 0.4660(6) 0.6096(7) 0.086(2) Uani 1 d . . .
H2 H 0.5459 0.4680 0.5877 0.103 Uiso 1 calc R . .
C3 C 0.6631(7) 0.4759(5) 0.6972(5) 0.0710(17) Uani 1 d . . .
H3 H 0.6064 0.4822 0.7362 0.085 Uiso 1 calc R . .
C4 C 0.7839(8) 0.4770(5) 0.7331(4) 0.076(2) Uani 1 d . . .
H4 H 0.8095 0.4864 0.7963 0.092 Uiso 1 calc R . .
C5 C 0.8676(6) 0.4641(5) 0.6746(9) 0.096(3) Uani 1 d . . .
H5 H 0.9493 0.4635 0.6974 0.115 Uiso 1 calc R . .
C6 C 0.8245(12) 0.4518(6) 0.5786(9) 0.115(4) Uani 1 d . . .
H6 H 0.8777 0.4432 0.5372 0.138 Uiso 1 calc R . .
C7 C 0.7569(4) 0.8431(4) 0.8333(3) 0.0415(11) Uani 1 d . . .
C8 C 0.6335(5) 0.7655(5) 0.8269(4) 0.0531(13) Uani 1 d . . .
H8 H 0.6105 0.6823 0.7983 0.064 Uiso 1 calc R . .
C9 C 0.5452(5) 0.8112(6) 0.8625(4) 0.0635(15) Uani 1 d . . .
H9 H 0.4635 0.7578 0.8592 0.076 Uiso 1 calc R . .
C10 C 0.5751(6) 0.9333(6) 0.9026(4) 0.0647(16) Uani 1 d . . .
H10 H 0.5140 0.9633 0.9254 0.078 Uiso 1 calc R . .
C11 C 0.6965(6) 1.0113(6) 0.9088(4) 0.0705(17) Uani 1 d . . .
H11 H 0.7177 1.0948 0.9360 0.085 Uiso 1 calc R . .
C12 C 0.7876(5) 0.9669(5) 0.8750(4) 0.0575(14) Uani 1 d . . .
H12 H 0.8698 1.0205 0.8802 0.069 Uiso 1 calc R . .
C13 C 1.0067(4) 0.9183(4) 0.7894(3) 0.0414(11) Uani 1 d . . .
C14 C 0.9858(5) 0.9879(5) 0.7252(3) 0.0527(13) Uani 1 d . . .
H14 H 0.9066 0.9652 0.6861 0.063 Uiso 1 calc R . .
C15 C 1.0833(6) 1.0916(5) 0.7194(4) 0.0630(15) Uani 1 d . . .
H15 H 1.0686 1.1386 0.6768 0.076 Uiso 1 calc R . .
C16 C 1.2013(5) 1.1252(5) 0.7760(4) 0.0642(16) Uani 1 d . . .
H16 H 1.2671 1.1932 0.7706 0.077 Uiso 1 calc R . .
C17 C 1.2216(5) 1.0580(5) 0.8403(4) 0.0651(16) Uani 1 d . . .
H17 H 1.3011 1.0814 0.8793 0.078 Uiso 1 calc R . .
C18 C 1.1251(5) 0.9557(5) 0.8480(4) 0.0542(13) Uani 1 d . . .
H18 H 1.1396 0.9116 0.8927 0.065 Uiso 1 calc R . .
C19 C 0.9427(4) 0.7319(4) 0.8950(3) 0.0407(11) Uani 1 d . . .
C20 C 1.0362(5) 0.6750(5) 0.8873(4) 0.0509(12) Uani 1 d . . .
H20 H 1.0595 0.6579 0.8307 0.061 Uiso 1 calc R . .
C21 C 1.0949(6) 0.6436(5) 0.9631(4) 0.0634(15) Uani 1 d . . .
H21 H 1.1580 0.6065 0.9578 0.076 Uiso 1 calc R . .
C22 C 1.0587(7) 0.6678(5) 1.0461(4) 0.0740(19) Uani 1 d . . .
H22 H 1.0979 0.6470 1.0972 0.089 Uiso 1 calc R . .
C23 C 0.9653(6) 0.7225(5) 1.0550(4) 0.0666(16) Uani 1 d . . .
H23 H 0.9412 0.7379 1.1115 0.080 Uiso 1 calc R . .
C24 C 0.9072(5) 0.7547(5) 0.9787(3) 0.0536(13) Uani 1 d . . .
H24 H 0.8441 0.7917 0.9844 0.064 Uiso 1 calc R . .
C25 C 0.9408(5) 0.7680(5) 0.5194(3) 0.0590(14) Uani 1 d . . .
H25 H 0.8627 0.7525 0.4804 0.071 Uiso 1 calc R . .
C26 C 1.0547(5) 0.8337(6) 0.5063(4) 0.0660(16) Uani 1 d . . .
H26 H 1.0699 0.8721 0.4572 0.079 Uiso 1 calc R . .
C27 C 1.0810(5) 0.7659(4) 0.6321(3) 0.0462(11) Uani 1 d . . .
H27 H 1.1199 0.7490 0.6852 0.055 Uiso 1 calc R . .
C28 C 1.2781(5) 0.9041(5) 0.5973(3) 0.0471(12) Uani 1 d . . .
C29 C 1.3667(5) 0.8581(5) 0.6399(4) 0.0543(13) Uani 1 d . . .
H29 H 1.3405 0.7813 0.6556 0.065 Uiso 1 calc R . .
C30 C 1.4939(5) 0.9270(5) 0.6587(4) 0.0554(13) Uani 1 d . . .
H30 H 1.5541 0.8963 0.6872 0.067 Uiso 1 calc R . .
C31 C 1.5338(5) 1.0417(5) 0.6357(4) 0.0534(13) Uani 1 d . . .
C32 C 1.3168(5) 1.0175(5) 0.5728(4) 0.0594(14) Uani 1 d . . .
H32 H 1.2568 1.0477 0.5435 0.071 Uiso 1 calc R . .
C33 C 1.4447(5) 1.0858(5) 0.5921(4) 0.0620(15) Uani 1 d . . .
H33 H 1.4710 1.1620 0.5757 0.074 Uiso 1 calc R . .
C34 C 1.6670(6) 1.1113(6) 0.6543(4) 0.0672(16) Uani 1 d . . .
C35 C 0.4672(7) 0.6393(7) 0.0712(6) 0.099(2) Uani 1 d . . .
H35A H 0.4804 0.6660 0.0143 0.118 Uiso 1 calc R . .
H35B H 0.5453 0.6271 0.0989 0.118 Uiso 1 calc R . .
Cl1 Cl 0.68808(12) 0.74907(13) 0.59882(9) 0.0552(3) Uani 1 d . . .
Cl2 Cl 0.4375(2) 0.7549(2) 0.1452(2) 0.1210(8) Uani 1 d . . .
Cl3 Cl 0.34471(19) 0.50005(18) 0.04604(13) 0.0884(5) Uani 1 d . . .
F1 F 0.7539(4) 0.3837(4) 0.2276(3) 0.0988(13) Uani 1 d . . .
F2 F 0.8478(4) 0.5856(4) 0.2366(3) 0.1166(16) Uani 1 d . . .
F3 F 0.6338(4) 0.5010(5) 0.1905(3) 0.1138(15) Uani 1 d . . .
F4 F 0.7169(4) 0.6307(4) 0.3270(3) 0.1069(14) Uani 1 d . . .
F5 F 0.6232(3) 0.4283(4) 0.3171(3) 0.0843(11) Uani 1 d . . .
F6 F 0.8345(4) 0.5095(5) 0.3631(3) 0.1035(14) Uani 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
N1 Ru C4 134.0(3) . . ?
N1 Ru C5 100.7(3) . . ?
C4 Ru C5 37.1(3) . . ?
N1 Ru C2 139.5(3) . . ?
C4 Ru C2 64.0(3) . . ?
C5 Ru C2 76.7(2) . . ?
N1 Ru C3 164.96(19) . . ?
C4 Ru C3 36.5(3) . . ?
C5 Ru C3 65.8(3) . . ?
C2 Ru C3 34.2(3) . . ?
N1 Ru C6 88.6(2) . . ?
C4 Ru C6 66.6(3) . . ?
C5 Ru C6 37.7(3) . . ?
C2 Ru C6 64.5(3) . . ?
C3 Ru C6 76.6(2) . . ?
N1 Ru C1 105.7(3) . . ?
C4 Ru C1 76.8(2) . . ?
C5 Ru C1 65.8(3) . . ?
C2 Ru C1 35.8(3) . . ?
C3 Ru C1 63.5(3) . . ?
C6 Ru C1 35.8(4) . . ?
N1 Ru P1 89.14(10) . . ?
C4 Ru P1 91.82(17) . . ?
C5 Ru P1 110.5(3) . . ?
C2 Ru P1 130.1(3) . . ?
C3 Ru P1 101.63(19) . . ?
C6 Ru P1 146.5(4) . . ?
C1 Ru P1 165.1(2) . . ?
N1 Ru Cl1 86.08(11) . . ?
C4 Ru Cl1 139.9(2) . . ?
C5 Ru Cl1 162.0(2) . . ?
C2 Ru Cl1 87.28(18) . . ?
C3 Ru Cl1 104.93(19) . . ?
C6 Ru Cl1 127.1(4) . . ?
C1 Ru Cl1 96.4(3) . . ?
P1 Ru Cl1 86.05(4) . . ?
C7 P1 C19 103.0(2) . . ?
C7 P1 C13 103.3(2) . . ?
C19 P1 C13 102.6(2) . . ?
C7 P1 Ru 116.11(15) . . ?
C19 P1 Ru 114.83(15) . . ?
C13 P1 Ru 115.16(15) . . ?
F3 P2 F2 92.8(3) . . ?
F3 P2 F4 91.1(3) . . ?
F2 P2 F4 91.1(3) . . ?
F3 P2 F5 89.0(2) . . ?
F2 P2 F5 177.7(2) . . ?
F4 P2 F5 90.2(2) . . ?
F3 P2 F1 91.0(3) . . ?
F2 P2 F1 90.1(2) . . ?
F4 P2 F1 177.5(3) . . ?
F5 P2 F1 88.5(2) . . ?
F3 P2 F6 177.0(3) . . ?
F2 P2 F6 89.4(3) . . ?
F4 P2 F6 90.8(3) . . ?
F5 P2 F6 88.7(2) . . ?
F1 P2 F6 87.0(3) . . ?
C27 N1 C25 105.5(4) . . ?
C27 N1 Ru 130.7(3) . . ?
C25 N1 Ru 123.9(3) . . ?
C27 N2 C26 106.0(4) . . ?
C27 N2 C28 127.6(4) . . ?
C26 N2 C28 126.1(4) . . ?
C2 C1 C6 120.0(7) . . ?
C2 C1 Ru 71.5(4) . . ?
C6 C1 Ru 71.8(4) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
Ru C1 H1 129.1 . . ?
C3 C2 C1 122.6(7) . . ?
C3 C2 Ru 73.1(4) . . ?
C1 C2 Ru 72.7(4) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
Ru C2 H2 127.7 . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 Ru 72.7(4) . . ?
C4 C3 Ru 70.7(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
Ru C3 H3 129.5 . . ?
C3 C4 C5 119.7(6) . . ?
C3 C4 Ru 72.8(4) . . ?
C5 C4 Ru 71.9(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
Ru C4 H4 127.0 . . ?
C4 C5 C6 118.0(7) . . ?
C4 C5 Ru 71.0(3) . . ?
C6 C5 Ru 71.8(4) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
Ru C5 H5 128.2 . . ?
C1 C6 C5 118.9(7) . . ?
C1 C6 Ru 72.5(4) . . ?
C5 C6 Ru 70.5(4) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
Ru C6 H6 128.7 . . ?
C12 C7 C8 118.5(5) . . ?
C12 C7 P1 121.4(4) . . ?
C8 C7 P1 120.1(4) . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 121.3(6) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.1(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.3(5) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 118.8(4) . . ?
C18 C13 P1 122.3(4) . . ?
C14 C13 P1 118.9(4) . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.5(5) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C24 C19 C20 119.1(4) . . ?
C24 C19 P1 122.7(4) . . ?
C20 C19 P1 118.1(4) . . ?
C21 C20 C19 120.7(5) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 119.2(6) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 121.0(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 119.6(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 120.3(6) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 N1 108.9(5) . . ?
C26 C25 H25 125.6 . . ?
N1 C25 H25 125.6 . . ?
C25 C26 N2 107.4(4) . . ?
C25 C26 H26 126.3 . . ?
N2 C26 H26 126.3 . . ?
N1 C27 N2 112.2(4) . . ?
N1 C27 H27 123.9 . . ?
N2 C27 H27 123.9 . . ?
C29 C28 C32 120.5(5) . . ?
C29 C28 N2 119.8(4) . . ?
C32 C28 N2 119.7(5) . . ?
C30 C29 C28 119.3(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C33 C31 C30 119.4(5) . . ?
C33 C31 C34 120.5(5) . . ?
C30 C31 C34 120.0(5) . . ?
C33 C32 C28 119.6(5) . . ?
C33 C32 H32 120.2 . . ?
C28 C32 H32 120.2 . . ?
C31 C33 C32 120.4(5) . . ?
C31 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
N3 C34 C31 179.0(7) . . ?
Cl3 C35 Cl2 113.1(4) . . ?
Cl3 C35 H35A 109.0 . . ?
Cl2 C35 H35A 109.0 . . ?
Cl3 C35 H35B 109.0 . . ?
Cl2 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N1 2.124(4) . ?
Ru C4 2.179(5) . ?
Ru C5 2.191(6) . ?
Ru C2 2.202(6) . ?
Ru C3 2.206(6) . ?
Ru C6 2.209(6) . ?
Ru C1 2.218(6) . ?
Ru P1 2.3806(13) . ?
Ru Cl1 2.3971(13) . ?
P1 C7 1.825(5) . ?
P1 C19 1.832(4) . ?
P1 C13 1.834(5) . ?
P2 F3 1.551(4) 1 ?
P2 F3 1.551(4) . ?
P2 F2 1.564(4) . ?
P2 F4 1.570(4) . ?
P2 F5 1.591(4) 1 ?
P2 F5 1.591(4) . ?
P2 F1 1.594(4) . ?
P2 F6 1.597(4) . ?
N1 C27 1.303(6) . ?
N1 C25 1.394(6) . ?
N2 C27 1.347(6) . ?
N2 C26 1.374(6) . ?
N2 C28 1.430(6) . ?
N3 C34 1.126(7) . ?
C1 C2 1.358(11) . ?
C1 C6 1.359(13) . ?
C1 H1 0.9300 . ?
C2 C3 1.295(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.423(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.385(7) . ?
C7 C8 1.387(7) . ?
C8 C9 1.375(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.387(7) . ?
C13 C14 1.389(6) . ?
C14 C15 1.389(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.377(7) . ?
C19 C20 1.393(7) . ?
C20 C21 1.384(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.336(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.380(7) . ?
C28 C32 1.383(7) . ?
C29 C30 1.374(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(7) . ?
C30 H30 0.9300 . ?
C31 C33 1.376(8) . ?
C31 C34 1.431(8) . ?
C32 C33 1.377(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C35 Cl3 1.726(7) . ?
C35 Cl2 1.732(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 F5 0.93 2.48 3.407(8) 172.9 1
C9 H9 F1 0.93 2.52 3.379(7) 152.9 2_666
C20 H20 F1 0.93 2.50 3.251(7) 137.5 2_766
C35 H35B F3 0.97 2.47 3.307(9) 144.6 1
C25 H25 Cl1 0.93 2.81 3.173(6) 104.6 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru P1 C7 127.89(19) . . . . ?
C4 Ru P1 C7 -98.2(3) . . . . ?
C5 Ru P1 C7 -131.0(3) . . . . ?
C2 Ru P1 C7 -41.3(3) . . . . ?
C3 Ru P1 C7 -62.7(3) . . . . ?
C6 Ru P1 C7 -146.0(4) . . . . ?
C1 Ru P1 C7 -58.3(11) . . . . ?
Cl1 Ru P1 C7 41.76(17) . . . . ?
N1 Ru P1 C19 -111.9(2) . . . . ?
C4 Ru P1 C19 22.0(3) . . . . ?
C5 Ru P1 C19 -10.8(3) . . . . ?
C2 Ru P1 C19 78.8(3) . . . . ?
C3 Ru P1 C19 57.5(3) . . . . ?
C6 Ru P1 C19 -25.8(4) . . . . ?
C1 Ru P1 C19 61.9(11) . . . . ?
Cl1 Ru P1 C19 161.93(17) . . . . ?
N1 Ru P1 C13 6.96(19) . . . . ?
C4 Ru P1 C13 140.9(3) . . . . ?
C5 Ru P1 C13 108.1(3) . . . . ?
C2 Ru P1 C13 -162.3(3) . . . . ?
C3 Ru P1 C13 176.4(3) . . . . ?
C6 Ru P1 C13 93.1(4) . . . . ?
C1 Ru P1 C13 -179.2(11) . . . . ?
Cl1 Ru P1 C13 -79.17(17) . . . . ?
C4 Ru N1 C27 -35.2(5) . . . . ?
C5 Ru N1 C27 -54.2(5) . . . . ?
C2 Ru N1 C27 -136.3(5) . . . . ?
C3 Ru N1 C27 -79.7(10) . . . . ?
C6 Ru N1 C27 -90.1(6) . . . . ?
C1 Ru N1 C27 -121.9(5) . . . . ?
P1 Ru N1 C27 56.5(4) . . . . ?
Cl1 Ru N1 C27 142.6(4) . . . . ?
C4 Ru N1 C25 146.3(4) . . . . ?
C5 Ru N1 C25 127.3(5) . . . . ?
C2 Ru N1 C25 45.2(5) . . . . ?
C3 Ru N1 C25 101.8(10) . . . . ?
C6 Ru N1 C25 91.4(6) . . . . ?
C1 Ru N1 C25 59.6(5) . . . . ?
P1 Ru N1 C25 -122.0(4) . . . . ?
Cl1 Ru N1 C25 -35.9(4) . . . . ?
N1 Ru C1 C2 -164.0(4) . . . . ?
C4 Ru C1 C2 63.6(5) . . . . ?
C5 Ru C1 C2 101.1(5) . . . . ?
C3 Ru C1 C2 27.2(4) . . . . ?
C6 Ru C1 C2 131.8(7) . . . . ?
P1 Ru C1 C2 22.4(14) . . . . ?
Cl1 Ru C1 C2 -76.3(4) . . . . ?
N1 Ru C1 C6 64.2(5) . . . . ?
C4 Ru C1 C6 -68.2(5) . . . . ?
C5 Ru C1 C6 -30.7(5) . . . . ?
C2 Ru C1 C6 -131.8(7) . . . . ?
C3 Ru C1 C6 -104.5(5) . . . . ?
P1 Ru C1 C6 -109.4(13) . . . . ?
Cl1 Ru C1 C6 151.9(5) . . . . ?
C6 C1 C2 C3 -1.0(11) . . . . ?
Ru C1 C2 C3 -55.9(6) . . . . ?
C6 C1 C2 Ru 54.9(6) . . . . ?
N1 Ru C2 C3 157.3(4) . . . . ?
C4 Ru C2 C3 29.1(4) . . . . ?
C5 Ru C2 C3 66.3(5) . . . . ?
C6 Ru C2 C3 104.3(6) . . . . ?
C1 Ru C2 C3 133.2(7) . . . . ?
P1 Ru C2 C3 -39.4(5) . . . . ?
Cl1 Ru C2 C3 -122.0(5) . . . . ?
N1 Ru C2 C1 24.1(6) . . . . ?
C4 Ru C2 C1 -104.0(5) . . . . ?
C5 Ru C2 C1 -66.9(5) . . . . ?
C3 Ru C2 C1 -133.2(7) . . . . ?
C6 Ru C2 C1 -28.9(5) . . . . ?
P1 Ru C2 C1 -172.6(4) . . . . ?
Cl1 Ru C2 C1 104.9(5) . . . . ?
C1 C2 C3 C4 1.9(10) . . . . ?
Ru C2 C3 C4 -53.9(5) . . . . ?
C1 C2 C3 Ru 55.8(6) . . . . ?
N1 Ru C3 C2 -74.7(11) . . . . ?
C4 Ru C3 C2 -132.7(7) . . . . ?
C5 Ru C3 C2 -102.3(6) . . . . ?
C6 Ru C3 C2 -64.0(6) . . . . ?
C1 Ru C3 C2 -28.5(5) . . . . ?
P1 Ru C3 C2 150.3(5) . . . . ?
Cl1 Ru C3 C2 61.3(5) . . . . ?
N1 Ru C3 C4 57.9(11) . . . . ?
C5 Ru C3 C4 30.3(4) . . . . ?
C2 Ru C3 C4 132.7(7) . . . . ?
C6 Ru C3 C4 68.6(5) . . . . ?
C1 Ru C3 C4 104.2(5) . . . . ?
P1 Ru C3 C4 -77.1(4) . . . . ?
Cl1 Ru C3 C4 -166.1(4) . . . . ?
C2 C3 C4 C5 -1.8(9) . . . . ?
Ru C3 C4 C5 -56.7(5) . . . . ?
C2 C3 C4 Ru 54.9(6) . . . . ?
N1 Ru C4 C3 -162.2(4) . . . . ?
C5 Ru C4 C3 -130.2(6) . . . . ?
C2 Ru C4 C3 -27.4(4) . . . . ?
C6 Ru C4 C3 -99.2(5) . . . . ?
C1 Ru C4 C3 -63.0(5) . . . . ?
P1 Ru C4 C3 107.2(4) . . . . ?
Cl1 Ru C4 C3 21.2(5) . . . . ?
N1 Ru C4 C5 -32.0(5) . . . . ?
C2 Ru C4 C5 102.9(5) . . . . ?
C3 Ru C4 C5 130.2(6) . . . . ?
C6 Ru C4 C5 31.0(5) . . . . ?
C1 Ru C4 C5 67.2(5) . . . . ?
P1 Ru C4 C5 -122.6(4) . . . . ?
Cl1 Ru C4 C5 151.4(4) . . . . ?
C3 C4 C5 C6 0.9(9) . . . . ?
Ru C4 C5 C6 -56.2(5) . . . . ?
C3 C4 C5 Ru 57.1(5) . . . . ?
N1 Ru C5 C4 157.2(4) . . . . ?
C2 Ru C5 C4 -64.2(5) . . . . ?
C3 Ru C5 C4 -29.9(4) . . . . ?
C6 Ru C5 C4 -129.4(6) . . . . ?
C1 Ru C5 C4 -100.3(5) . . . . ?
P1 Ru C5 C4 64.0(4) . . . . ?
Cl1 Ru C5 C4 -91.9(12) . . . . ?
N1 Ru C5 C6 -73.4(5) . . . . ?
C4 Ru C5 C6 129.4(6) . . . . ?
C2 Ru C5 C6 65.3(5) . . . . ?
C3 Ru C5 C6 99.6(5) . . . . ?
C1 Ru C5 C6 29.1(4) . . . . ?
P1 Ru C5 C6 -166.5(5) . . . . ?
Cl1 Ru C5 C6 37.6(13) . . . . ?
C2 C1 C6 C5 0.2(10) . . . . ?
Ru C1 C6 C5 54.9(6) . . . . ?
C2 C1 C6 Ru -54.8(6) . . . . ?
C4 C5 C6 C1 -0.1(9) . . . . ?
Ru C5 C6 C1 -55.9(6) . . . . ?
C4 C5 C6 Ru 55.8(5) . . . . ?
N1 Ru C6 C1 -119.9(5) . . . . ?
C4 Ru C6 C1 100.0(5) . . . . ?
C5 Ru C6 C1 130.5(6) . . . . ?
C2 Ru C6 C1 28.9(4) . . . . ?
C3 Ru C6 C1 62.9(5) . . . . ?
P1 Ru C6 C1 153.8(5) . . . . ?
Cl1 Ru C6 C1 -35.9(6) . . . . ?
N1 Ru C6 C5 109.6(5) . . . . ?
C4 Ru C6 C5 -30.5(4) . . . . ?
C2 Ru C6 C5 -101.6(5) . . . . ?
C3 Ru C6 C5 -67.6(5) . . . . ?
C1 Ru C6 C5 -130.5(6) . . . . ?
P1 Ru C6 C5 23.3(7) . . . . ?
Cl1 Ru C6 C5 -166.4(4) . . . . ?
C19 P1 C7 C12 89.4(4) . . . . ?
C13 P1 C7 C12 -17.2(5) . . . . ?
Ru P1 C7 C12 -144.2(4) . . . . ?
C19 P1 C7 C8 -86.9(4) . . . . ?
C13 P1 C7 C8 166.5(4) . . . . ?
Ru P1 C7 C8 39.4(4) . . . . ?
C12 C7 C8 C9 -1.0(8) . . . . ?
P1 C7 C8 C9 175.5(4) . . . . ?
C7 C8 C9 C10 1.7(9) . . . . ?
C8 C9 C10 C11 -1.2(9) . . . . ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C10 C11 C12 C7 0.7(9) . . . . ?
C8 C7 C12 C11 -0.2(8) . . . . ?
P1 C7 C12 C11 -176.6(4) . . . . ?
C7 P1 C13 C18 113.3(4) . . . . ?
C19 P1 C13 C18 6.4(5) . . . . ?
Ru P1 C13 C18 -119.1(4) . . . . ?
C7 P1 C13 C14 -67.0(4) . . . . ?
C19 P1 C13 C14 -173.8(4) . . . . ?
Ru P1 C13 C14 60.7(4) . . . . ?
C18 C13 C14 C15 1.2(8) . . . . ?
P1 C13 C14 C15 -178.6(4) . . . . ?
C13 C14 C15 C16 0.8(9) . . . . ?
C14 C15 C16 C17 -1.9(10) . . . . ?
C15 C16 C17 C18 1.0(10) . . . . ?
C16 C17 C18 C13 1.1(9) . . . . ?
C14 C13 C18 C17 -2.1(8) . . . . ?
P1 C13 C18 C17 177.7(5) . . . . ?
C7 P1 C19 C24 -4.9(5) . . . . ?
C13 P1 C19 C24 102.2(4) . . . . ?
Ru P1 C19 C24 -132.1(4) . . . . ?
C7 P1 C19 C20 178.0(4) . . . . ?
C13 P1 C19 C20 -74.9(4) . . . . ?
Ru P1 C19 C20 50.8(4) . . . . ?
C24 C19 C20 C21 -1.2(7) . . . . ?
P1 C19 C20 C21 176.0(4) . . . . ?
C19 C20 C21 C22 0.8(8) . . . . ?
C20 C21 C22 C23 0.1(9) . . . . ?
C21 C22 C23 C24 -0.5(9) . . . . ?
C20 C19 C24 C23 0.8(7) . . . . ?
P1 C19 C24 C23 -176.3(4) . . . . ?
C22 C23 C24 C19 0.1(8) . . . . ?
C27 N1 C25 C26 -1.5(6) . . . . ?
Ru N1 C25 C26 177.4(4) . . . . ?
N1 C25 C26 N2 0.2(7) . . . . ?
C27 N2 C26 C25 1.1(7) . . . . ?
C28 N2 C26 C25 -173.2(5) . . . . ?
C25 N1 C27 N2 2.2(6) . . . . ?
Ru N1 C27 N2 -176.5(3) . . . . ?
C26 N2 C27 N1 -2.1(6) . . . . ?
C28 N2 C27 N1 172.1(5) . . . . ?
C27 N2 C28 C29 37.9(8) . . . . ?
C26 N2 C28 C29 -149.0(6) . . . . ?
C27 N2 C28 C32 -141.7(5) . . . . ?
C26 N2 C28 C32 31.3(8) . . . . ?
C32 C28 C29 C30 0.7(8) . . . . ?
N2 C28 C29 C30 -178.9(5) . . . . ?
C28 C29 C30 C31 0.2(8) . . . . ?
C29 C30 C31 C33 -1.0(8) . . . . ?
C29 C30 C31 C34 -178.9(5) . . . . ?
C29 C28 C32 C33 -0.8(9) . . . . ?
N2 C28 C32 C33 178.9(5) . . . . ?
C30 C31 C33 C32 1.0(9) . . . . ?
C34 C31 C33 C32 178.8(6) . . . . ?
C28 C32 C33 C31 -0.1(9) . . . . ?
C33 C31 C34 N3 150(42) . . . . ?
C30 C31 C34 N3 -33(43) . . . . ?
