#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:07:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178681 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/92/4079263.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_4079263
loop_
_publ_author_name
'Xiang, Jing'
'Lo, Larry Tso-Lun'
'Leung, Chi-Fai'
'Yiu, Shek-Man'
'Ko, Chi-Chiu'
'Lau, Tai-Chu'
_publ_section_title
;
 Synthesis, Structures, and Photophysical Properties of Ruthenium(II)
 Quinolinolato Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              7101
_journal_paper_doi               10.1021/om300621x
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C53 H51 N O8 P2 Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C55 H55 Cl4 N O8 P2 Ru'
_chemical_formula_weight         1162.81
_chemical_name_systematic
;
 ? 
;
_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_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-09-26
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.690(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4343(3)
_cell_length_b                   28.1257(5)
_cell_length_c                   15.6486(3)
_cell_measurement_reflns_used    16256
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.7411
_cell_measurement_theta_min      3.627
_cell_volume                     5359.17(19)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.127
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega  -63.00   11.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000  -37.0000 -180.0000 74

2 omega    0.00   40.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000   37.0000  -30.0000 40

3 omega   85.00  110.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000   97.0000   44.0000 25

4 omega   73.00  122.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  125.0000 -180.0000 49

5 omega    3.00   78.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  -77.0000  -30.0000 75

6 omega  -26.00    9.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000    0.0000  120.0000 35

7 omega  -64.00  -16.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000   50.0000  -30.0000 48

8 omega -133.00  -43.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000    0.0000  120.0000 90

9 omega   39.00   70.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -180.0000 31

10 omega   40.00   75.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  120.0000 35

11 omega   49.00   81.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  -60.0000 32

12 omega   39.00   70.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -90.0000 31

13 omega   44.00   71.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000    0.0000 27

14 omega   38.00   66.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -150.0000 28

15 omega   38.00   72.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -60.0000 34

16 omega   50.00   75.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  -30.0000 25

17 omega   47.00   73.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  -90.0000 26

18 omega   85.00  178.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   77.0000 -180.0000 93

19 omega   45.00   72.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  150.0000 27

20 omega   38.00   72.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -120.0000 34

21 omega   37.00   70.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   30.0000 33

22 omega   39.00  141.00   1.0000  128.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -88.0000  -69.0000 102
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0204385
_diffrn_orient_matrix_UB_12      0.0508192
_diffrn_orient_matrix_UB_13      0.0363154
_diffrn_orient_matrix_UB_21      -0.0777712
_diffrn_orient_matrix_UB_22      -0.0094483
_diffrn_orient_matrix_UB_23      0.0632886
_diffrn_orient_matrix_UB_31      0.0976029
_diffrn_orient_matrix_UB_32      -0.0181991
_diffrn_orient_matrix_UB_33      0.0691366
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'CU K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22017
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.96
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    5.210
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.53638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         9545
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0518P)²+24.1734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                8595
_reflns_number_total             9545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300621x_si_003.cif
_cod_data_source_block           3_revised
_cod_original_cell_volume        5359.18(18)
_cod_database_code               4079263
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.79462(2) 0.207510(10) 0.598183(19) 0.01528(10) Uani 1 1 d . . .
H1 H 0.725(5) 0.213(2) 0.508(4) 0.046(16) Uiso 1 1 d . . .
Cl1 Cl 0.9905(7) 0.51701(19) 0.3637(4) 0.103(2) Uani 0.40 1 d PDU A 1
Cl1A Cl 0.9023(4) 0.56598(17) 0.2864(3) 0.1050(13) Uani 0.60 1 d PDU B 2
Cl2 Cl 0.9813(4) 0.53286(16) 0.1758(3) 0.0553(10) Uani 0.40 1 d PDU A 1
Cl2A Cl 1.0523(4) 0.51491(15) 0.2032(3) 0.0914(11) Uani 0.60 1 d PDU B 2
Cl3 Cl 1.4334(7) 0.5227(2) 0.4913(5) 0.116(2) Uani 0.40 1 d PDU . 1
Cl3A Cl 1.3253(4) 0.52399(19) 0.6167(4) 0.1073(15) Uani 0.60 1 d PDU C 2
Cl4 Cl 1.3550(7) 0.5573(5) 0.6456(6) 0.143(3) Uani 0.40 1 d PDU D 1
Cl4A Cl 1.1638(5) 0.52212(14) 0.4534(3) 0.1141(15) Uani 0.60 1 d PDU C 2
P1 P 0.72383(8) 0.12978(3) 0.59165(7) 0.0165(2) Uani 1 1 d . . .
P2 P 0.84332(8) 0.28788(4) 0.59447(7) 0.0166(2) Uani 1 1 d . . .
O1 O 0.9779(3) 0.18515(12) 0.5074(2) 0.0327(8) Uani 1 1 d . . .
O2 O 0.6582(2) 0.22183(10) 0.65573(18) 0.0196(6) Uani 1 1 d . . .
O3 O 0.8837(3) -0.01566(12) 0.3688(3) 0.0412(9) Uani 1 1 d . . .
O4 O 0.2496(2) 0.10216(11) 0.4255(2) 0.0289(7) Uani 1 1 d . . .
O5 O 0.7676(15) 0.0799(10) 0.9671(10) 0.038(5) Uani 0.40 1 d PDU E 1
O5A O 0.7992(10) 0.0851(6) 0.9703(7) 0.040(3) Uani 0.60 1 d PDU E 2
O6 O 0.5259(3) 0.42445(12) 0.7003(3) 0.0375(8) Uani 1 1 d . . .
O7 O 1.2939(2) 0.31720(11) 0.8096(2) 0.0263(7) Uani 1 1 d . . .
O8 O 0.8636(3) 0.37543(14) 0.2498(2) 0.0446(9) Uani 0.75 1 d PD F 1
O8A O 0.8636(3) 0.37543(14) 0.2498(2) 0.0446(9) Uani 0.25 1 d PD F 2
N1 N 0.8666(3) 0.20362(11) 0.7390(2) 0.0179(7) Uani 1 1 d . . .
C1 C 0.9072(3) 0.19343(15) 0.5435(3) 0.0221(9) Uani 1 1 d . . .
C2 C 1.0525(4) 0.17940(17) 0.7295(3) 0.0295(10) Uani 1 1 d . . .
H2A H 1.0201 0.1565 0.6843 0.044 Uiso 1 1 calc R . .
H2B H 1.1155 0.1648 0.7685 0.044 Uiso 1 1 calc R . .
H2C H 1.0770 0.2076 0.7020 0.044 Uiso 1 1 calc R . .
C3 C 0.9691(3) 0.19349(15) 0.7807(3) 0.0227(9) Uani 1 1 d . . .
C4 C 0.9995(4) 0.19596(17) 0.8732(3) 0.0281(10) Uani 1 1 d . . .
H4 H 1.0731 0.1893 0.9013 0.034 Uiso 1 1 calc R . .
C5 C 0.9250(4) 0.20759(16) 0.9217(3) 0.0278(10) Uani 1 1 d . . .
H5 H 0.9466 0.2094 0.9834 0.033 Uiso 1 1 calc R . .
C6 C 0.8151(4) 0.21706(15) 0.8808(3) 0.0238(9) Uani 1 1 d . . .
C7 C 0.7308(4) 0.22787(17) 0.9264(3) 0.0298(10) Uani 1 1 d . . .
H7 H 0.7464 0.2294 0.9883 0.036 Uiso 1 1 calc R . .
C8 C 0.6262(4) 0.23618(16) 0.8802(3) 0.0283(10) Uani 1 1 d . . .
H8 H 0.5696 0.2431 0.9109 0.034 Uiso 1 1 calc R . .
C9 C 0.6013(4) 0.23464(15) 0.7895(3) 0.0254(9) Uani 1 1 d . . .
H9 H 0.5282 0.2408 0.7598 0.030 Uiso 1 1 calc R . .
C10 C 0.6807(3) 0.22432(14) 0.7410(3) 0.0191(8) Uani 1 1 d . . .
C11 C 0.7903(3) 0.21510(14) 0.7883(3) 0.0206(9) Uani 1 1 d . . .
C12 C 0.7834(3) 0.08429(14) 0.5325(3) 0.0188(8) Uani 1 1 d . . .
C13 C 0.8047(4) 0.09625(15) 0.4504(3) 0.0251(9) Uani 1 1 d . . .
H13 H 0.7955 0.1282 0.4305 0.030 Uiso 1 1 calc R . .
C14 C 0.8386(4) 0.06238(17) 0.3985(3) 0.0326(11) Uani 1 1 d . . .
H14 H 0.8524 0.0710 0.3430 0.039 Uiso 1 1 calc R . .
C15 C 0.8530(4) 0.01548(16) 0.4265(3) 0.0277(10) Uani 1 1 d . . .
C16 C 0.8344(4) 0.00280(15) 0.5079(3) 0.0258(9) Uani 1 1 d . . .
H16 H 0.8456 -0.0290 0.5281 0.031 Uiso 1 1 calc R . .
C17 C 0.7988(3) 0.03739(15) 0.5597(3) 0.0225(9) Uani 1 1 d . . .
H17 H 0.7848 0.0286 0.6151 0.027 Uiso 1 1 calc R . .
C18 C 0.8990(5) -0.06408(18) 0.3955(4) 0.0482(15) Uani 1 1 d . . .
H18A H 0.9561 -0.0661 0.4486 0.072 Uiso 1 1 calc R . .
H18B H 0.9213 -0.0826 0.3490 0.072 Uiso 1 1 calc R . .
H18C H 0.8300 -0.0768 0.4070 0.072 Uiso 1 1 calc R . .
C19 C 0.5779(3) 0.12339(14) 0.5411(3) 0.0180(8) Uani 1 1 d . . .
C20 C 0.5289(3) 0.07854(15) 0.5358(3) 0.0225(9) Uani 1 1 d . . .
H20 H 0.5711 0.0518 0.5596 0.027 Uiso 1 1 calc R . .
C21 C 0.4196(4) 0.07244(15) 0.4963(3) 0.0241(9) Uani 1 1 d . . .
H21 H 0.3872 0.0417 0.4934 0.029 Uiso 1 1 calc R . .
C22 C 0.3571(3) 0.11148(15) 0.4608(3) 0.0207(8) Uani 1 1 d . . .
C23 C 0.4045(3) 0.15624(15) 0.4652(3) 0.0235(9) Uani 1 1 d . . .
H23 H 0.3621 0.1829 0.4410 0.028 Uiso 1 1 calc R . .
C24 C 0.5146(3) 0.16197(15) 0.5053(3) 0.0217(9) Uani 1 1 d . . .
H24 H 0.5469 0.1927 0.5081 0.026 Uiso 1 1 calc R . .
C25 C 0.1781(4) 0.14199(18) 0.4017(4) 0.0373(12) Uani 1 1 d . . .
H25A H 0.1827 0.1631 0.4521 0.056 Uiso 1 1 calc R . .
H25B H 0.1024 0.1307 0.3829 0.056 Uiso 1 1 calc R . .
H25C H 0.2003 0.1594 0.3538 0.056 Uiso 1 1 calc R . .
C26 C 0.7328(3) 0.10625(14) 0.7010(3) 0.0207(8) Uani 1 1 d . E .
C27 C 0.6470(4) 0.11167(16) 0.7443(3) 0.0268(10) Uani 1 1 d . . .
H27 H 0.5770 0.1211 0.7122 0.032 Uiso 1 1 calc R . .
C28 C 0.6605(5) 0.10372(17) 0.8335(3) 0.0355(11) Uani 1 1 d . E .
H28 H 0.6003 0.1075 0.8619 0.043 Uiso 1 1 calc R . .
C29 C 0.7627(5) 0.09017(17) 0.8806(3) 0.0364(12) Uani 1 1 d D . .
C30 C 0.8491(4) 0.08335(17) 0.8383(3) 0.0342(11) Uani 1 1 d . E .
H30 H 0.9182 0.0728 0.8703 0.041 Uiso 1 1 calc R . .
C31 C 0.8352(4) 0.09172(15) 0.7503(3) 0.0260(9) Uani 1 1 d . . .
H31 H 0.8955 0.0876 0.7222 0.031 Uiso 1 1 calc R E .
C32 C 0.681(2) 0.0874(14) 1.012(3) 0.064(9) Uani 0.40 1 d PDU E 1
H32A H 0.6520 0.1198 1.0008 0.096 Uiso 0.40 1 calc PR E 1
H32B H 0.7080 0.0832 1.0749 0.096 Uiso 0.40 1 calc PR E 1
H32C H 0.6216 0.0645 0.9916 0.096 Uiso 0.40 1 calc PR E 1
C32A C 0.7170(15) 0.0957(7) 1.0184(13) 0.051(4) Uani 0.60 1 d PDU E 2
H32D H 0.6943 0.1290 1.0087 0.076 Uiso 0.60 1 calc PR E 2
H32E H 0.7464 0.0906 1.0807 0.076 Uiso 0.60 1 calc PR E 2
H32F H 0.6534 0.0749 0.9992 0.076 Uiso 0.60 1 calc PR E 2
C33 C 0.7542(3) 0.33054(14) 0.6339(3) 0.0200(8) Uani 1 1 d . . .
C34 C 0.6408(3) 0.32369(15) 0.6072(3) 0.0218(9) Uani 1 1 d . . .
H34 H 0.6140 0.2965 0.5734 0.026 Uiso 1 1 calc R . .
C35 C 0.5674(4) 0.35601(16) 0.6295(3) 0.0264(9) Uani 1 1 d . . .
H35 H 0.4907 0.3511 0.6106 0.032 Uiso 1 1 calc R . .
C36 C 0.6053(4) 0.39555(16) 0.6793(3) 0.0280(10) Uani 1 1 d . . .
C37 C 0.7170(4) 0.40357(16) 0.7047(3) 0.0302(10) Uani 1 1 d . . .
H37 H 0.7432 0.4311 0.7375 0.036 Uiso 1 1 calc R . .
C38 C 0.7908(4) 0.37103(16) 0.6820(3) 0.0274(10) Uani 1 1 d . . .
H38 H 0.8675 0.3766 0.6997 0.033 Uiso 1 1 calc R . .
C39 C 0.5625(5) 0.46579(18) 0.7503(4) 0.0456(14) Uani 1 1 d . . .
H39A H 0.6129 0.4565 0.8043 0.068 Uiso 1 1 calc R . .
H39B H 0.4992 0.4824 0.7647 0.068 Uiso 1 1 calc R . .
H39C H 0.6006 0.4869 0.7165 0.068 Uiso 1 1 calc R . .
C40 C 0.9806(3) 0.30076(14) 0.6580(3) 0.0179(8) Uani 1 1 d . . .
C41 C 1.0697(3) 0.30359(15) 0.6171(3) 0.0217(9) Uani 1 1 d . . .
H41 H 1.0580 0.3018 0.5553 0.026 Uiso 1 1 calc R . .
C42 C 1.1760(3) 0.30901(15) 0.6656(3) 0.0243(9) Uani 1 1 d . . .
H42 H 1.2362 0.3109 0.6369 0.029 Uiso 1 1 calc R . .
C43 C 1.1940(3) 0.31171(14) 0.7563(3) 0.0202(8) Uani 1 1 d . . .
C44 C 1.1058(3) 0.30839(15) 0.7983(3) 0.0220(9) Uani 1 1 d . . .
H44 H 1.1175 0.3100 0.8602 0.026 Uiso 1 1 calc R . .
C45 C 1.0002(3) 0.30275(15) 0.7486(3) 0.0207(9) Uani 1 1 d . . .
H45 H 0.9401 0.3002 0.7773 0.025 Uiso 1 1 calc R . .
C46 C 1.3853(4) 0.32648(19) 0.7699(3) 0.0335(11) Uani 1 1 d . . .
H46A H 1.3925 0.3007 0.7293 0.050 Uiso 1 1 calc R . .
H46B H 1.4524 0.3284 0.8151 0.050 Uiso 1 1 calc R . .
H46C H 1.3739 0.3567 0.7381 0.050 Uiso 1 1 calc R . .
C47 C 0.8501(3) 0.31315(15) 0.4880(3) 0.0213(9) Uani 1 1 d . F .
C48 C 0.8765(4) 0.36100(17) 0.4812(3) 0.0320(11) Uani 1 1 d . . .
H48 H 0.8917 0.3801 0.5323 0.038 Uiso 1 1 calc R . .
C49 C 0.8810(4) 0.38111(18) 0.4016(3) 0.0365(12) Uani 1 1 d . F .
H49 H 0.8990 0.4138 0.3982 0.044 Uiso 1 1 calc R . .
C50 C 0.8591(4) 0.35364(18) 0.3265(3) 0.0301(10) Uani 1 1 d . . .
C51 C 0.8341(4) 0.30608(17) 0.3320(3) 0.0266(10) Uani 1 1 d . F .
H51 H 0.8206 0.2870 0.2809 0.032 Uiso 1 1 calc R . .
C52 C 0.8287(3) 0.28610(16) 0.4123(3) 0.0225(9) Uani 1 1 d . . .
H52 H 0.8101 0.2535 0.4154 0.027 Uiso 1 1 calc R F .
C53 C 0.8474(6) 0.3489(3) 0.1731(4) 0.0423(17) Uani 0.75 1 d PD F 1
H53A H 0.8991 0.3222 0.1804 0.063 Uiso 0.75 1 calc PR F 1
H53B H 0.8597 0.3692 0.1250 0.063 Uiso 0.75 1 calc PR F 1
H53C H 0.7720 0.3367 0.1600 0.063 Uiso 0.75 1 calc PR F 1
C53A C 0.8656(19) 0.4238(6) 0.2327(15) 0.045(5) Uani 0.25 1 d PDU F 2
H53D H 0.8103 0.4400 0.2587 0.068 Uiso 0.25 1 calc PR F 2
H53E H 0.8496 0.4290 0.1695 0.068 Uiso 0.25 1 calc PR F 2
H53F H 0.9385 0.4366 0.2579 0.068 Uiso 0.25 1 calc PR F 2
C54 C 0.9338(14) 0.4981(6) 0.2544(9) 0.061(3) Uani 0.40 1 d PDU A 1
H54A H 0.9537 0.4644 0.2476 0.073 Uiso 0.40 1 calc PR A 1
H54B H 0.8528 0.5002 0.2441 0.073 Uiso 0.40 1 calc PR A 1
C54A C 0.9497(12) 0.5543(6) 0.1889(9) 0.078(3) Uani 0.60 1 d PDU B 2
H54C H 0.8879 0.5420 0.1442 0.094 Uiso 0.60 1 calc PR B 2
H54D H 0.9749 0.5844 0.1667 0.094 Uiso 0.60 1 calc PR B 2
C55 C 1.348(2) 0.5624(10) 0.5293(13) 0.123(6) Uani 0.40 1 d PDU D 1
H55A H 1.2709 0.5567 0.4984 0.147 Uiso 0.40 1 calc PR D 1
H55B H 1.3677 0.5952 0.5157 0.147 Uiso 0.40 1 calc PR D 1
C55A C 1.3042(12) 0.5315(5) 0.5004(9) 0.099(3) Uani 0.60 1 d PDU C 2
H55C H 1.3261 0.5641 0.4866 0.119 Uiso 0.60 1 calc PR C 2
H55D H 1.3502 0.5086 0.4758 0.119 Uiso 0.60 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
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
P1 Ru1 H1 85(2) .
P2 Ru1 H1 89(2) .
P2 Ru1 P1 172.72(4) .
O2 Ru1 H1 91(2) .
O2 Ru1 P1 82.54(8) .
O2 Ru1 P2 93.46(8) .
O2 Ru1 N1 77.40(12) .
N1 Ru1 H1 168(2) .
N1 Ru1 P1 94.00(9) .
N1 Ru1 P2 91.03(9) .
C1 Ru1 H1 86(2) .
C1 Ru1 P1 95.38(13) .
C1 Ru1 P2 88.34(13) .
C1 Ru1 O2 176.77(15) .
C1 Ru1 N1 105.26(16) .
C55 Cl3 Cl3 152.5(10) 3_866
C12 P1 Ru1 119.19(13) .
C12 P1 C19 100.39(18) .
C19 P1 Ru1 116.01(13) .
C26 P1 Ru1 110.29(14) .
C26 P1 C12 105.60(19) .
C26 P1 C19 103.72(19) .
C33 P2 Ru1 116.63(14) .
C33 P2 C40 104.48(19) .
C33 P2 C47 101.28(19) .
C40 P2 Ru1 113.25(13) .
C47 P2 Ru1 117.20(14) .
C47 P2 C40 102.03(19) .
C10 O2 Ru1 114.9(2) .
C15 O3 C18 117.3(4) .
C22 O4 C25 117.4(3) .
C29 O5 C32 125(2) .
C29 O5A C32A 113.1(13) .
C36 O6 C39 116.8(4) .
C43 O7 C46 117.7(3) .
C50 O8 C53 119.7(5) .
C3 N1 Ru1 130.5(3) .
C3 N1 C11 118.2(4) .
C11 N1 Ru1 111.2(3) .
O1 C1 Ru1 178.6(4) .
H2A C2 H2B 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
C3 C2 H2A 109.5 .
C3 C2 H2B 109.5 .
C3 C2 H2C 109.5 .
N1 C3 C2 119.5(4) .
N1 C3 C4 121.1(4) .
C4 C3 C2 119.4(4) .
C3 C4 H4 119.6 .
C5 C4 C3 120.8(4) .
C5 C4 H4 119.6 .
C4 C5 H5 119.9 .
C4 C5 C6 120.2(4) .
C6 C5 H5 119.9 .
C5 C6 C7 124.1(4) .
C5 C6 C11 116.4(4) .
C7 C6 C11 119.6(4) .
C6 C7 H7 120.3 .
C8 C7 C6 119.4(4) .
C8 C7 H7 120.3 .
C7 C8 H8 119.3 .
C7 C8 C9 121.5(4) .
C9 C8 H8 119.3 .
C8 C9 H9 119.1 .
C8 C9 C10 121.8(4) .
C10 C9 H9 119.1 .
O2 C10 C9 122.5(4) .
O2 C10 C11 120.0(4) .
C9 C10 C11 117.4(4) .
N1 C11 C6 123.3(4) .
N1 C11 C10 116.3(4) .
C6 C11 C10 120.4(4) .
C13 C12 P1 117.9(3) .
C17 C12 P1 123.8(3) .
C17 C12 C13 118.0(4) .
C12 C13 H13 119.6 .
C14 C13 C12 120.8(4) .
C14 C13 H13 119.6 .
C13 C14 H14 119.8 .
C13 C14 C15 120.5(4) .
C15 C14 H14 119.8 .
O3 C15 C14 115.8(4) .
O3 C15 C16 124.3(4) .
C16 C15 C14 119.9(4) .
C15 C16 H16 120.5 .
C15 C16 C17 119.1(4) .
C17 C16 H16 120.5 .
C12 C17 C16 121.6(4) .
C12 C17 H17 119.2 .
C16 C17 H17 119.2 .
O3 C18 H18A 109.5 .
O3 C18 H18B 109.5 .
O3 C18 H18C 109.5 .
H18A C18 H18B 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C20 C19 P1 119.7(3) .
C24 C19 P1 121.8(3) .
C24 C19 C20 118.5(4) .
C19 C20 H20 119.5 .
C21 C20 C19 121.0(4) .
C21 C20 H20 119.5 .
C20 C21 H21 120.1 .
C20 C21 C22 119.8(4) .
C22 C21 H21 120.1 .
O4 C22 C21 115.5(4) .
O4 C22 C23 124.5(4) .
C23 C22 C21 119.9(4) .
C22 C23 H23 120.1 .
C22 C23 C24 119.7(4) .
C24 C23 H23 120.1 .
C19 C24 C23 121.0(4) .
C19 C24 H24 119.5 .
C23 C24 H24 119.5 .
O4 C25 H25A 109.5 .
O4 C25 H25B 109.5 .
O4 C25 H25C 109.5 .
H25A C25 H25B 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C27 C26 P1 121.0(3) .
C27 C26 C31 117.7(4) .
C31 C26 P1 119.9(3) .
C26 C27 H27 119.1 .
C26 C27 C28 121.8(5) .
C28 C27 H27 119.1 .
C27 C28 H28 120.4 .
C29 C28 C27 119.2(5) .
C29 C28 H28 120.4 .
O5 C29 O5A 17.1(11) .
O5 C29 C28 115.7(9) .
O5 C29 C30 124.0(10) .
C28 C29 O5A 129.8(7) .
C30 C29 O5A 110.0(7) .
C30 C29 C28 120.0(4) .
C29 C30 H30 119.9 .
C31 C30 C29 120.3(5) .
C31 C30 H30 119.9 .
C26 C31 H31 119.5 .
C30 C31 C26 121.0(4) .
C30 C31 H31 119.5 .
O5A C32A H32D 109.5 .
O5A C32A H32E 109.5 .
O5A C32A H32F 109.5 .
H32D C32A H32E 109.5 .
H32D C32A H32F 109.5 .
H32E C32A H32F 109.5 .
C34 C33 P2 116.9(3) .
C38 C33 P2 124.6(3) .
C38 C33 C34 118.3(4) .
C33 C34 H34 119.7 .
C35 C34 C33 120.7(4) .
C35 C34 H34 119.7 .
C34 C35 H35 119.9 .
C34 C35 C36 120.3(4) .
C36 C35 H35 119.9 .
O6 C36 C35 115.6(4) .
O6 C36 C37 124.4(4) .
C37 C36 C35 120.0(4) .
C36 C37 H37 120.2 .
C36 C37 C38 119.7(4) .
C38 C37 H37 120.2 .
C33 C38 C37 121.1(4) .
C33 C38 H38 119.5 .
C37 C38 H38 119.5 .
O6 C39 H39A 109.5 .
O6 C39 H39B 109.5 .
O6 C39 H39C 109.5 .
H39A C39 H39B 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C41 C40 P2 120.3(3) .
C41 C40 C45 118.4(4) .
C45 C40 P2 120.9(3) .
C40 C41 H41 119.6 .
C40 C41 C42 120.8(4) .
C42 C41 H41 119.6 .
C41 C42 H42 120.0 .
C43 C42 C41 120.0(4) .
C43 C42 H42 120.0 .
O7 C43 C42 124.7(4) .
O7 C43 C44 115.4(4) .
C44 C43 C42 119.9(4) .
C43 C44 H44 120.4 .
C43 C44 C45 119.2(4) .
C45 C44 H44 120.4 .
C40 C45 C44 121.7(4) .
C40 C45 H45 119.2 .
C44 C45 H45 119.2 .
O7 C46 H46A 109.5 .
O7 C46 H46B 109.5 .
O7 C46 H46C 109.5 .
H46A C46 H46B 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C48 C47 P2 120.0(3) .
C52 C47 P2 121.9(3) .
C52 C47 C48 118.1(4) .
C47 C48 H48 119.4 .
C49 C48 C47 121.2(5) .
C49 C48 H48 119.4 .
C48 C49 H49 120.0 .
C48 C49 C50 120.0(5) .
C50 C49 H49 120.0 .
O8 C50 C49 117.4(4) .
O8 C50 C51 122.8(5) .
C51 C50 C49 119.8(4) .
C50 C51 H51 120.0 .
C50 C51 C52 120.0(4) .
C52 C51 H51 120.0 .
C47 C52 C51 120.9(4) .
C47 C52 H52 119.5 .
C51 C52 H52 119.5 .
H53D C53A H53E 109.5 .
H53D C53A H53F 109.5 .
H53E C53A H53F 109.5 .
Cl1 C54 H54A 109.2 .
Cl1 C54 H54B 109.2 .
Cl2 C54 Cl1 112.2(8) .
Cl2 C54 H54A 109.2 .
Cl2 C54 H54B 109.2 .
H54A C54 H54B 107.9 .
Cl1A C54A H54C 109.1 .
Cl1A C54A H54D 109.1 .
Cl2A C54A Cl1A 112.7(8) .
Cl2A C54A H54C 109.1 .
Cl2A C54A H54D 109.1 .
H54C C54A H54D 107.8 .
Cl3 C55 Cl4 112.6(12) .
Cl3 C55 H55A 109.1 .
Cl3 C55 H55B 109.1 .
Cl4 C55 H55A 109.1 .
Cl4 C55 H55B 109.1 .
H55A C55 H55B 107.8 .
Cl3A C55A H55C 109.8 .
Cl3A C55A H55D 109.8 .
Cl4A C55A Cl3A 109.3(8) .
Cl4A C55A H55C 109.8 .
Cl4A C55A H55D 109.8 .
H55C C55A H55D 108.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 H1 1.50(6) .
Ru1 P1 2.3511(10) .
Ru1 P2 2.3439(10) .
Ru1 O2 2.114(3) .
Ru1 N1 2.207(3) .
Ru1 C1 1.827(4) .
Cl1 C54 1.793(14) .
Cl1A C54A 1.775(13) .
Cl2 C54 1.764(13) .
Cl2A C54A 1.670(13) .
Cl3 Cl3 2.066(16) 3_866
Cl3 C55 1.732(17) .
Cl3A C55A 1.799(14) .
Cl4 C55 1.809(17) .
Cl4A C55A 1.772(14) .
P1 C12 1.823(4) .
P1 C19 1.836(4) .
P1 C26 1.816(4) .
P2 C33 1.824(4) .
P2 C40 1.829(4) .
P2 C47 1.829(4) .
O1 C1 1.159(5) .
O2 C10 1.309(5) .
O3 C15 1.366(5) .
O3 C18 1.426(6) .
O4 C22 1.364(5) .
O4 C25 1.432(6) .
O5 C29 1.373(15) .
O5 C32 1.422(16) .
O5A C29 1.392(12) .
O5A C32A 1.419(12) .
O6 C36 1.369(5) .
O6 C39 1.424(6) .
O7 C43 1.358(5) .
O7 C46 1.425(5) .
O8 C50 1.359(6) .
O8 C53 1.392(8) .
N1 C3 1.340(5) .
N1 C11 1.376(5) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C2 C3 1.487(6) .
C3 C4 1.422(6) .
C4 H4 0.9500 .
C4 C5 1.351(7) .
C5 H5 0.9500 .
C5 C6 1.412(6) .
C6 C7 1.414(6) .
C6 C11 1.418(6) .
C7 H7 0.9500 .
C7 C8 1.374(7) .
C8 H8 0.9500 .
C8 C9 1.391(7) .
C9 H9 0.9500 .
C9 C10 1.392(6) .
C10 C11 1.437(6) .
C12 C13 1.404(6) .
C12 C17 1.388(6) .
C13 H13 0.9500 .
C13 C14 1.373(6) .
C14 H14 0.9500 .
C14 C15 1.390(7) .
C15 C16 1.387(7) .
C16 H16 0.9500 .
C16 C17 1.394(6) .
C17 H17 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.396(6) .
C19 C24 1.390(6) .
C20 H20 0.9500 .
C20 C21 1.385(6) .
C21 H21 0.9500 .
C21 C22 1.394(6) .
C22 C23 1.386(6) .
C23 H23 0.9500 .
C23 C24 1.395(6) .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.384(6) .
C26 C31 1.408(6) .
C27 H27 0.9500 .
C27 C28 1.390(7) .
C28 H28 0.9500 .
C28 C29 1.388(8) .
C29 C30 1.384(8) .
C30 H30 0.9500 .
C30 C31 1.374(7) .
C31 H31 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C32A H32D 0.9800 .
C32A H32E 0.9800 .
C32A H32F 0.9800 .
C33 C34 1.400(6) .
C33 C38 1.390(6) .
C34 H34 0.9500 .
C34 C35 1.382(6) .
C35 H35 0.9500 .
C35 C36 1.385(7) .
C36 C37 1.383(7) .
C37 H37 0.9500 .
C37 C38 1.392(6) .
C38 H38 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.389(6) .
C40 C45 1.390(6) .
C41 H41 0.9500 .
C41 C42 1.393(6) .
C42 H42 0.9500 .
C42 C43 1.392(6) .
C43 C44 1.391(6) .
C44 H44 0.9500 .
C44 C45 1.393(6) .
C45 H45 0.9500 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.395(6) .
C47 C52 1.387(6) .
C48 H48 0.9500 .
C48 C49 1.379(7) .
C49 H49 0.9500 .
C49 C50 1.386(7) .
C50 C51 1.380(7) .
C51 H51 0.9500 .
C51 C52 1.391(6) .
C52 H52 0.9500 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C53A H53D 0.9800 .
C53A H53E 0.9800 .
C53A H53F 0.9800 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C54A H54C 0.9900 .
C54A H54D 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C55A H55C 0.9900 .
C55A H55D 0.9900 .
