#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:11:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179316 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321379.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_4321379
loop_
_publ_author_name
'Pierre Braunstein'
'Claudia Graiff'
'Frédéric Naud'
'Andreas Pfaltz'
'Antonio Tiripicchio'
_publ_section_title
;
 Synthesis and Crystal Structures of Ru(II) Complexes Containing Chelating
 (Phosphinomethyl)oxazoline P,N-Type Ligands and Asymmetric Catalytic
 Transfer Hydrogenation of Acetophenone in Propan-2-ol
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4468
_journal_page_last               4475
_journal_paper_doi               10.1021/ic0000754
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C32 H32 Cl2 N2 O2 P2 Ru'
_chemical_formula_sum            'C32 H32 Cl2 N2 O2 P2 Ru'
_chemical_formula_weight         710.51
_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                 113.44(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.427(4)
_cell_length_b                   17.487(3)
_cell_length_c                   22.422(5)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.83
_cell_measurement_theta_min      11.21
_cell_volume                     6629(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.1392
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16367
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         3.06
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.029
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         15987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.354
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0916P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1910
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                5385
_reflns_number_total             15987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0000754_1.cif
_cod_data_source_block           fn31h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0916P)^2^+0.0000P] 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^)+(0.0916P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6629(2)
_cod_database_code               4321379
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.72459(3) 0.61509(3) -0.17773(3) 0.04151(18) Uani 1 d . . .
P1A P 0.62572(12) 0.70463(11) -0.20568(10) 0.0453(5) Uani 1 d . . .
P2A P 0.72054(13) 0.57573(11) -0.27447(10) 0.0470(5) Uani 1 d . . .
O1A O 0.5235(3) 0.5361(3) -0.1529(3) 0.0565(14) Uani 1 d . . .
O2A O 0.8846(3) 0.4341(3) -0.1576(3) 0.0671(17) Uani 1 d . . .
N1A N 0.6312(3) 0.5500(3) -0.1755(3) 0.0427(15) Uani 1 d . . .
N2A N 0.8040(3) 0.5222(3) -0.1457(3) 0.0456(15) Uani 1 d . . .
Cl1A Cl 0.84377(11) 0.68643(12) -0.16685(10) 0.0544(5) Uani 1 d . . .
Cl2A Cl 0.75385(13) 0.64721(13) -0.06280(10) 0.0589(5) Uani 1 d . . .
C1A C 0.6224(5) 0.4665(4) -0.1736(4) 0.054(2) Uani 1 d . . .
H1A1 H 0.6680 0.4438 -0.1394 0.072(5) Uiso 1 calc R . .
H1A2 H 0.6156 0.4435 -0.2148 0.072(5) Uiso 1 calc R . .
C2A C 0.5479(5) 0.4568(5) -0.1598(4) 0.060(2) Uani 1 d . . .
H2A1 H 0.5067 0.4307 -0.1955 0.072(5) Uiso 1 calc R . .
H2A2 H 0.5593 0.4278 -0.1202 0.072(5) Uiso 1 calc R . .
C3A C 0.5759(4) 0.5829(5) -0.1625(4) 0.051(2) Uani 1 d . . .
C4A C 0.5674(5) 0.6658(4) -0.1605(4) 0.052(2) Uani 1 d . . .
H4A1 H 0.5885 0.6842 -0.1160 0.072(5) Uiso 1 calc R . .
H4A2 H 0.5123 0.6807 -0.1815 0.072(5) Uiso 1 calc R . .
C5A C 0.6403(5) 0.8055(4) -0.1816(4) 0.053(2) Uani 1 d . . .
C6A C 0.5794(6) 0.8553(5) -0.1881(5) 0.071(3) Uani 1 d . . .
H6A H 0.5279 0.8364 -0.2040 0.101(6) Uiso 1 calc R . .
C7A C 0.5914(7) 0.9313(6) -0.1719(5) 0.079(3) Uani 1 d . . .
H7A H 0.5487 0.9630 -0.1772 0.101(6) Uiso 1 calc R . .
C8A C 0.6671(8) 0.9603(6) -0.1477(5) 0.091(4) Uani 1 d . . .
H8A H 0.6758 1.0118 -0.1367 0.101(6) Uiso 1 calc R . .
C9A C 0.7312(8) 0.9123(6) -0.1397(5) 0.097(4) Uani 1 d . . .
H9A H 0.7826 0.9313 -0.1233 0.101(6) Uiso 1 calc R . .
C10A C 0.7164(6) 0.8355(5) -0.1570(5) 0.072(3) Uani 1 d . . .
H10A H 0.7587 0.8034 -0.1520 0.101(6) Uiso 1 calc R . .
C11A C 0.5489(4) 0.7108(4) -0.2877(4) 0.0450(18) Uani 1 d . . .
C12A C 0.5535(5) 0.7654(5) -0.3315(4) 0.054(2) Uani 1 d . . .
H12A H 0.5950 0.8003 -0.3186 0.101(6) Uiso 1 calc R . .
C13A C 0.4975(6) 0.7672(5) -0.3928(5) 0.078(3) Uani 1 d . . .
H13A H 0.5021 0.8036 -0.4213 0.101(6) Uiso 1 calc R . .
C14A C 0.4309(5) 0.7157(5) -0.4164(5) 0.067(2) Uani 1 d . . .
H14A H 0.3920 0.7190 -0.4584 0.101(6) Uiso 1 calc R . .
C15A C 0.4283(5) 0.6618(5) -0.3735(5) 0.074(3) Uani 1 d . . .
H15A H 0.3868 0.6269 -0.3867 0.101(6) Uiso 1 calc R . .
C16A C 0.4860(5) 0.6576(5) -0.3105(5) 0.067(2) Uani 1 d . . .
H16A H 0.4831 0.6190 -0.2830 0.101(6) Uiso 1 calc R . .
C17A C 0.8427(5) 0.4879(5) -0.0815(4) 0.061(2) Uani 1 d . . .
H17A H 0.8044 0.4730 -0.0641 0.072(5) Uiso 1 calc R . .
H17B H 0.8806 0.5229 -0.0515 0.072(5) Uiso 1 calc R . .
C18A C 0.8835(6) 0.4193(5) -0.0941(5) 0.075(3) Uani 1 d . . .
H18A H 0.9368 0.4144 -0.0611 0.072(5) Uiso 1 calc R . .
H18B H 0.8544 0.3728 -0.0947 0.072(5) Uiso 1 calc R . .
C19A C 0.8320(5) 0.4908(4) -0.1813(4) 0.050(2) Uani 1 d . . .
C20A C 0.8162(5) 0.5190(5) -0.2462(4) 0.062(2) Uani 1 d . . .
H20A H 0.8111 0.4766 -0.2755 0.072(5) Uiso 1 calc R . .
H20B H 0.8593 0.5515 -0.2455 0.072(5) Uiso 1 calc R . .
C21A C 0.7285(5) 0.6418(5) -0.3362(4) 0.052(2) Uani 1 d . . .
C22A C 0.7332(5) 0.7185(5) -0.3267(5) 0.064(2) Uani 1 d . . .
H22A H 0.7328 0.7386 -0.2884 0.101(6) Uiso 1 calc R . .
C23A C 0.7386(5) 0.7683(5) -0.3744(5) 0.068(3) Uani 1 d . . .
H23A H 0.7396 0.8211 -0.3688 0.101(6) Uiso 1 calc R . .
C24A C 0.7424(6) 0.7380(6) -0.4279(5) 0.084(3) Uani 1 d . . .
H24A H 0.7471 0.7692 -0.4597 0.101(6) Uiso 1 calc R . .
C25A C 0.7394(8) 0.6629(6) -0.4346(6) 0.110(4) Uani 1 d . . .
H25A H 0.7422 0.6432 -0.4721 0.101(6) Uiso 1 calc R . .
C26A C 0.7325(8) 0.6114(6) -0.3910(5) 0.100(4) Uani 1 d . . .
H26A H 0.7307 0.5589 -0.3983 0.101(6) Uiso 1 calc R . .
C27A C 0.6468(5) 0.5076(5) -0.3265(4) 0.055(2) Uani 1 d . . .
C28A C 0.5800(6) 0.5364(6) -0.3743(4) 0.072(3) Uani 1 d . . .
H28A H 0.5734 0.5891 -0.3783 0.101(6) Uiso 1 calc R . .
C29A C 0.5214(7) 0.4891(8) -0.4173(6) 0.106(4) Uani 1 d . . .
H29A H 0.4774 0.5104 -0.4502 0.101(6) Uiso 1 calc R . .
C30A C 0.5294(8) 0.4103(8) -0.4107(6) 0.109(4) Uani 1 d . . .
H30A H 0.4900 0.3778 -0.4376 0.101(6) Uiso 1 calc R . .
C31A C 0.5990(8) 0.3809(6) -0.3620(7) 0.100(4) Uani 1 d . . .
H31A H 0.6071 0.3284 -0.3576 0.101(6) Uiso 1 calc R . .
C32A C 0.6542(6) 0.4295(5) -0.3215(5) 0.070(3) Uani 1 d . . .
H32A H 0.6990 0.4089 -0.2889 0.101(6) Uiso 1 calc R . .
Ru1B Ru -0.74204(3) -0.39086(3) -0.09556(3) 0.03737(16) Uani 1 d . . .
P1B P -0.83740(11) -0.29977(11) -0.11434(9) 0.0409(5) Uani 1 d . . .
P2B P -0.75489(11) -0.42561(11) -0.19637(9) 0.0391(4) Uani 1 d . . .
O2B O -0.5856(3) -0.5708(3) -0.0924(3) 0.0582(15) Uani 1 d . . .
O1B O -0.9473(3) -0.4765(3) -0.0793(3) 0.0633(16) Uani 1 d . . .
N1B N -0.8343(3) -0.4583(3) -0.0960(3) 0.0394(14) Uani 1 d . . .
N2B N -0.6652(3) -0.4879(3) -0.0708(3) 0.0418(14) Uani 1 d . . .
Cl1B Cl -0.62150(11) -0.31935(11) -0.08025(10) 0.0513(5) Uani 1 d . . .
Cl2B Cl -0.71079(12) -0.37023(11) 0.02116(9) 0.0523(5) Uani 1 d . . .
C1B C -0.8431(4) -0.5417(4) -0.0940(4) 0.0496(19) Uani 1 d . . .
H1B1 H -0.8035 -0.5628 -0.0545 0.072(5) Uiso 1 calc R . .
H1B2 H -0.8377 -0.5657 -0.1311 0.072(5) Uiso 1 calc R . .
C2B C -0.9250(5) -0.5536(5) -0.0962(5) 0.072(3) Uani 1 d . . .
H2B1 H -0.9613 -0.5695 -0.1391 0.072(5) Uiso 1 calc R . .
H2B2 H -0.9248 -0.5918 -0.0647 0.072(5) Uiso 1 calc R . .
C3B C -0.8922(4) -0.4284(4) -0.0846(4) 0.0446(18) Uani 1 d . . .
C4B C -0.8980(4) -0.3445(4) -0.0754(4) 0.0491(19) Uani 1 d . . .
H4B1 H -0.8777 -0.3319 -0.0295 0.072(5) Uiso 1 calc R . .
H4B2 H -0.9525 -0.3275 -0.0958 0.072(5) Uiso 1 calc R . .
C5B C -0.8180(5) -0.2037(4) -0.0802(4) 0.052(2) Uani 1 d . . .
C6B C -0.7461(5) -0.1713(5) -0.0667(4) 0.063(2) Uani 1 d . . .
H6B H -0.7079 -0.2007 -0.0733 0.101(6) Uiso 1 calc R . .
C7B C -0.7262(6) -0.0984(6) -0.0443(5) 0.080(3) Uani 1 d . . .
H7B H -0.6780 -0.0766 -0.0390 0.101(6) Uiso 1 calc R . .
C8B C -0.7839(8) -0.0579(6) -0.0295(6) 0.094(4) Uani 1 d . . .
H8B H -0.7721 -0.0095 -0.0109 0.101(6) Uiso 1 calc R . .
C9B C -0.8556(8) -0.0892(6) -0.0422(6) 0.099(4) Uani 1 d . . .
H9B H -0.8934 -0.0608 -0.0340 0.101(6) Uiso 1 calc R . .
C10B C -0.8744(6) -0.1626(5) -0.0672(5) 0.077(3) Uani 1 d . . .
H10B H -0.9236 -0.1838 -0.0749 0.101(6) Uiso 1 calc R . .
C11B C -0.9123(5) -0.2788(4) -0.1963(4) 0.0480(19) Uani 1 d . . .
C12B C -0.8876(6) -0.2414(5) -0.2398(4) 0.065(2) Uani 1 d . . .
H12B H -0.8355 -0.2250 -0.2261 0.101(6) Uiso 1 calc R . .
C13B C -0.9411(7) -0.2283(5) -0.3043(5) 0.078(3) Uani 1 d . . .
H13B H -0.9243 -0.2039 -0.3335 0.101(6) Uiso 1 calc R . .
C14B C -1.0187(6) -0.2521(6) -0.3240(5) 0.081(3) Uani 1 d . . .
H14B H -1.0543 -0.2435 -0.3665 0.101(6) Uiso 1 calc R . .
C15B C -1.0428(6) -0.2874(6) -0.2820(5) 0.083(3) Uani 1 d . . .
H15B H -1.0953 -0.3027 -0.2960 0.101(6) Uiso 1 calc R . .
C16B C -0.9913(5) -0.3019(5) -0.2181(4) 0.062(2) Uani 1 d . . .
H16B H -1.0093 -0.3268 -0.1900 0.101(6) Uiso 1 calc R . .
C17B C -0.6214(4) -0.5258(4) -0.0082(4) 0.053(2) Uani 1 d . . .
H17C H -0.6570 -0.5447 0.0107 0.072(5) Uiso 1 calc R . .
H17D H -0.5835 -0.4912 0.0222 0.072(5) Uiso 1 calc R . .
C18B C -0.5803(5) -0.5905(5) -0.0261(4) 0.066(2) Uani 1 d . . .
H18C H -0.5256 -0.5942 0.0044 0.072(5) Uiso 1 calc R . .
H18D H -0.6066 -0.6387 -0.0265 0.072(5) Uiso 1 calc R . .
C19B C -0.6393(4) -0.5145(4) -0.1122(4) 0.0436(18) Uani 1 d . . .
C20B C -0.6621(4) -0.4817(5) -0.1786(4) 0.051(2) Uani 1 d . . .
H20C H -0.6713 -0.5223 -0.2103 0.072(5) Uiso 1 calc R . .
H20D H -0.6205 -0.4488 -0.1801 0.072(5) Uiso 1 calc R . .
C21B C -0.8361(5) -0.4931(4) -0.2398(4) 0.0489(19) Uani 1 d . . .
C22B C -0.9125(5) -0.4672(5) -0.2611(5) 0.073(3) Uani 1 d . . .
H22B H -0.9214 -0.4155 -0.2573 0.101(6) Uiso 1 calc R . .
C23B C -0.9766(5) -0.5155(6) -0.2879(5) 0.086(3) Uani 1 d . . .
H23B H -1.0279 -0.4969 -0.3011 0.101(6) Uiso 1 calc R . .
C24B C -0.9630(6) -0.5916(6) -0.2947(5) 0.090(3) Uani 1 d . . .
H24B H -1.0055 -0.6251 -0.3121 0.101(6) Uiso 1 calc R . .
C25B C -0.8868(6) -0.6188(5) -0.2759(5) 0.079(3) Uani 1 d . . .
H25B H -0.8783 -0.6703 -0.2814 0.101(6) Uiso 1 calc R . .
C26B C -0.8233(5) -0.5703(5) -0.2490(4) 0.060(2) Uani 1 d . . .
H26B H -0.7721 -0.5887 -0.2370 0.101(6) Uiso 1 calc R . .
C27B C -0.7524(4) -0.3635(5) -0.2616(4) 0.0476(19) Uani 1 d . . .
C28B C -0.7007(6) -0.3035(5) -0.2468(4) 0.079(3) Uani 1 d . . .
H28B H -0.6681 -0.2940 -0.2036 0.101(6) Uiso 1 calc R . .
C29B C -0.6958(7) -0.2565(7) -0.2950(6) 0.097(4) Uani 1 d . . .
H29B H -0.6610 -0.2154 -0.2830 0.101(6) Uiso 1 calc R . .
C30B C -0.7386(7) -0.2683(7) -0.3566(6) 0.090(3) Uani 1 d . . .
H30B H -0.7331 -0.2375 -0.3884 0.101(6) Uiso 1 calc R . .
C31B C -0.7927(7) -0.3283(7) -0.3731(4) 0.095(4) Uani 1 d . . .
H31B H -0.8251 -0.3359 -0.4167 0.101(6) Uiso 1 calc R . .
C32B C -0.8004(6) -0.3779(6) -0.3267(4) 0.079(3) Uani 1 d . . .
H32B H -0.8358 -0.4185 -0.3389 0.101(6) Uiso 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
O O 0.0106 0.0060 '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'
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'
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
N1A Ru1A N2A 92.3(2) . . ?
N1A Ru1A P2A 98.36(18) . . ?
N2A Ru1A P2A 81.11(18) . . ?
N1A Ru1A P1A 78.75(17) . . ?
N2A Ru1A P1A 170.46(17) . . ?
P2A Ru1A P1A 103.16(9) . . ?
N1A Ru1A Cl1A 173.07(16) . . ?
N2A Ru1A Cl1A 83.42(17) . . ?
P2A Ru1A Cl1A 86.35(9) . . ?
P1A Ru1A Cl1A 105.23(8) . . ?
N1A Ru1A Cl2A 86.50(18) . . ?
N2A Ru1A Cl2A 89.19(18) . . ?
P2A Ru1A Cl2A 169.27(8) . . ?
P1A Ru1A Cl2A 87.13(9) . . ?
Cl1A Ru1A Cl2A 88.02(9) . . ?
C5A P1A C11A 101.8(4) . . ?
C5A P1A C4A 103.8(4) . . ?
C11A P1A C4A 100.6(4) . . ?
C5A P1A Ru1A 124.7(3) . . ?
C11A P1A Ru1A 122.0(2) . . ?
C4A P1A Ru1A 99.7(2) . . ?
C27A P2A C21A 100.8(4) . . ?
C27A P2A C20A 103.2(4) . . ?
C21A P2A C20A 103.7(4) . . ?
C27A P2A Ru1A 123.0(3) . . ?
C21A P2A Ru1A 123.2(3) . . ?
C20A P2A Ru1A 99.7(3) . . ?
C3A O1A C2A 106.5(6) . . ?
C19A O2A C18A 103.4(6) . . ?
C3A N1A C1A 109.1(6) . . ?
C3A N1A Ru1A 119.6(5) . . ?
C1A N1A Ru1A 130.2(5) . . ?
C19A N2A C17A 106.8(6) . . ?
C19A N2A Ru1A 122.1(5) . . ?
C17A N2A Ru1A 130.8(5) . . ?
N1A C1A C2A 103.6(6) . . ?
O1A C2A C1A 104.5(6) . . ?
N1A C3A O1A 116.3(7) . . ?
N1A C3A C4A 123.2(7) . . ?
O1A C3A C4A 120.4(7) . . ?
C3A C4A P1A 104.6(5) . . ?
C6A C5A C10A 117.0(8) . . ?
C6A C5A P1A 123.9(7) . . ?
C10A C5A P1A 119.1(6) . . ?
C5A C6A C7A 122.9(9) . . ?
C8A C7A C6A 119.5(9) . . ?
C7A C8A C9A 120.0(9) . . ?
C10A C9A C8A 118.7(10) . . ?
C5A C10A C9A 121.9(9) . . ?
C12A C11A C16A 117.8(7) . . ?
C12A C11A P1A 120.6(6) . . ?
C16A C11A P1A 121.5(6) . . ?
C13A C12A C11A 119.7(8) . . ?
C12A C13A C14A 123.5(9) . . ?
C15A C14A C13A 115.9(9) . . ?
C14A C15A C16A 121.8(9) . . ?
C15A C16A C11A 121.2(8) . . ?
N2A C17A C18A 103.3(7) . . ?
O2A C18A C17A 104.1(7) . . ?
N2A C19A O2A 119.5(7) . . ?
N2A C19A C20A 121.8(7) . . ?
O2A C19A C20A 118.4(7) . . ?
C19A C20A P2A 107.6(5) . . ?
C22A C21A C26A 120.2(8) . . ?
C22A C21A P2A 121.2(6) . . ?
C26A C21A P2A 118.5(7) . . ?
C21A C22A C23A 120.6(8) . . ?
C24A C23A C22A 118.6(9) . . ?
C25A C24A C23A 118.8(10) . . ?
C24A C25A C26A 125.7(12) . . ?
C21A C26A C25A 116.0(9) . . ?
C28A C27A C32A 117.4(9) . . ?
C28A C27A P2A 117.9(7) . . ?
C32A C27A P2A 124.7(7) . . ?
C27A C28A C29A 122.1(10) . . ?
C30A C29A C28A 119.6(12) . . ?
C29A C30A C31A 118.0(12) . . ?
C32A C31A C30A 119.9(11) . . ?
C27A C32A C31A 122.9(10) . . ?
N1B Ru1B N2B 90.4(2) . . ?
N1B Ru1B P2B 94.76(18) . . ?
N2B Ru1B P2B 80.88(17) . . ?
N1B Ru1B P1B 79.97(16) . . ?
N2B Ru1B P1B 169.57(17) . . ?
P2B Ru1B P1B 103.67(9) . . ?
N1B Ru1B Cl1B 171.90(16) . . ?
N2B Ru1B Cl1B 84.23(16) . . ?
P2B Ru1B Cl1B 90.34(9) . . ?
P1B Ru1B Cl1B 104.95(7) . . ?
N1B Ru1B Cl2B 86.16(18) . . ?
N2B Ru1B Cl2B 89.39(17) . . ?
P2B Ru1B Cl2B 170.23(7) . . ?
P1B Ru1B Cl2B 86.07(8) . . ?
Cl1B Ru1B Cl2B 87.75(9) . . ?
C5B P1B C11B 100.4(3) . . ?
C5B P1B C4B 104.3(4) . . ?
C11B P1B C4B 101.7(4) . . ?
C5B P1B Ru1B 123.9(3) . . ?
C11B P1B Ru1B 122.6(3) . . ?
C4B P1B Ru1B 100.6(2) . . ?
C27B P2B C21B 103.3(4) . . ?
C27B P2B C20B 99.8(3) . . ?
C21B P2B C20B 104.9(4) . . ?
C27B P2B Ru1B 127.7(3) . . ?
C21B P2B Ru1B 116.1(3) . . ?
C20B P2B Ru1B 101.8(2) . . ?
C19B O2B C18B 104.3(6) . . ?
C3B O1B C2B 104.2(6) . . ?
C3B N1B C1B 106.6(6) . . ?
C3B N1B Ru1B 120.4(5) . . ?
C1B N1B Ru1B 131.8(4) . . ?
C19B N2B C17B 107.8(6) . . ?
C19B N2B Ru1B 119.7(5) . . ?
C17B N2B Ru1B 131.5(5) . . ?
N1B C1B C2B 104.9(6) . . ?
O1B C2B C1B 103.8(6) . . ?
N1B C3B O1B 117.8(7) . . ?
N1B C3B C4B 122.2(7) . . ?
O1B C3B C4B 120.0(6) . . ?
C3B C4B P1B 105.2(5) . . ?
C6B C5B C10B 118.9(8) . . ?
C6B C5B P1B 119.3(6) . . ?
C10B C5B P1B 121.8(7) . . ?
C5B C6B C7B 124.5(9) . . ?
C6B C7B C8B 115.7(9) . . ?
C9B C8B C7B 120.6(10) . . ?
C8B C9B C10B 121.6(10) . . ?
C5B C10B C9B 118.5(10) . . ?
C16B C11B C12B 118.4(8) . . ?
C16B C11B P1B 123.7(6) . . ?
C12B C11B P1B 117.9(6) . . ?
C11B C12B C13B 120.4(9) . . ?
C14B C13B C12B 119.4(9) . . ?
C15B C14B C13B 120.3(10) . . ?
C14B C15B C16B 121.7(10) . . ?
C11B C16B C15B 119.8(9) . . ?
N2B C17B C18B 103.3(6) . . ?
O2B C18B C17B 104.6(6) . . ?
N2B C19B O2B 117.6(7) . . ?
N2B C19B C20B 122.9(7) . . ?
O2B C19B C20B 119.4(7) . . ?
C19B C20B P2B 106.6(5) . . ?
C22B C21B C26B 118.4(8) . . ?
C22B C21B P2B 118.5(6) . . ?
C26B C21B P2B 123.0(6) . . ?
C21B C22B C23B 122.2(9) . . ?
C24B C23B C22B 118.6(9) . . ?
C25B C24B C23B 120.5(9) . . ?
C24B C25B C26B 120.4(9) . . ?
C25B C26B C21B 119.8(8) . . ?
C28B C27B C32B 118.8(8) . . ?
C28B C27B P2B 119.8(6) . . ?
C32B C27B P2B 121.3(7) . . ?
C27B C28B C29B 121.4(9) . . ?
C30B C29B C28B 122.1(11) . . ?
C29B C30B C31B 117.8(10) . . ?
C32B C31B C30B 122.8(9) . . ?
C31B C32B C27B 117.1(9) . . ?
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
Ru1A N1A 2.080(6) . ?
Ru1A N2A 2.113(6) . ?
Ru1A P2A 2.249(2) . ?
Ru1A P1A 2.292(2) . ?
Ru1A Cl1A 2.452(2) . ?
Ru1A Cl2A 2.478(2) . ?
P1A C5A 1.833(8) . ?
P1A C11A 1.824(8) . ?
P1A C4A 1.873(7) . ?
P2A C27A 1.835(9) . ?
P2A C21A 1.852(8) . ?
P2A C20A 1.899(8) . ?
O1A C3A 1.347(9) . ?
O1A C2A 1.485(9) . ?
O2A C19A 1.340(9) . ?
O2A C18A 1.455(10) . ?
N1A C3A 1.300(9) . ?
N1A C1A 1.471(9) . ?
N2A C19A 1.239(9) . ?
N2A C17A 1.456(9) . ?
C1A C2A 1.532(10) . ?
C3A C4A 1.462(11) . ?
C5A C6A 1.382(11) . ?
C5A C10A 1.390(11) . ?
C6A C7A 1.373(12) . ?
C7A C8A 1.377(14) . ?
C8A C9A 1.401(14) . ?
C9A C10A 1.395(12) . ?
C11A C12A 1.397(10) . ?
C11A C16A 1.414(11) . ?
C12A C13A 1.352(12) . ?
C13A C14A 1.443(12) . ?
C14A C15A 1.359(12) . ?
C15A C16A 1.391(12) . ?
C17A C18A 1.501(11) . ?
C19A C20A 1.451(11) . ?
C21A C22A 1.356(11) . ?
C21A C26A 1.368(11) . ?
C22A C23A 1.414(11) . ?
C23A C24A 1.338(12) . ?
C24A C25A 1.321(13) . ?
C25A C26A 1.371(13) . ?
C27A C28A 1.365(11) . ?
C27A C32A 1.374(11) . ?
C28A C29A 1.397(13) . ?
C29A C30A 1.388(16) . ?
C30A C31A 1.410(16) . ?
C31A C32A 1.360(13) . ?
Ru1B N1B 2.067(5) . ?
Ru1B N2B 2.137(6) . ?
Ru1B P2B 2.260(2) . ?
Ru1B P1B 2.283(2) . ?
Ru1B Cl1B 2.451(2) . ?
Ru1B Cl2B 2.472(2) . ?
P1B C5B 1.822(8) . ?
P1B C11B 1.844(8) . ?
P1B C4B 1.844(7) . ?
P2B C27B 1.836(8) . ?
P2B C21B 1.849(8) . ?
P2B C20B 1.871(7) . ?
O2B C19B 1.341(8) . ?
O2B C18B 1.492(10) . ?
O1B C3B 1.359(8) . ?
O1B C2B 1.501(10) . ?
N1B C3B 1.302(8) . ?
N1B C1B 1.469(9) . ?
N2B C19B 1.288(9) . ?
N2B C17B 1.469(9) . ?
C1B C2B 1.505(10) . ?
C3B C4B 1.490(10) . ?
C5B C6B 1.360(11) . ?
C5B C10B 1.386(11) . ?
C6B C7B 1.366(12) . ?
C7B C8B 1.422(14) . ?
C8B C9B 1.353(14) . ?
C9B C10B 1.389(13) . ?
C11B C16B 1.397(10) . ?
C11B C12B 1.392(10) . ?
C12B C13B 1.409(12) . ?
C13B C14B 1.381(13) . ?
C14B C15B 1.341(14) . ?
C15B C16B 1.391(12) . ?
C17B C18B 1.501(10) . ?
C19B C20B 1.491(10) . ?
C21B C22B 1.372(10) . ?
C21B C26B 1.400(10) . ?
C22B C23B 1.380(12) . ?
C23B C24B 1.375(13) . ?
C24B C25B 1.380(13) . ?
C25B C26B 1.374(12) . ?
C27B C28B 1.365(11) . ?
C27B C32B 1.398(11) . ?
C28B C29B 1.388(12) . ?
C29B C30B 1.306(14) . ?
C30B C31B 1.393(14) . ?
C31B C32B 1.402(13) . ?
