#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:42:30 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178610 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/21/4072148.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_4072148
loop_
_publ_author_name
'Kopf, Henning'
'Holzberger, Bastian'
'Pietraszuk, Cezary'
'Hübner, Eike'
'Burzlaff, Nicolai'
_publ_section_title
;
 Neutral Ruthenium Carbene Complexes bearing N,N,O Heteroscorpionate
 Ligands: Syntheses and Activity in Metathesis Reactions
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5894
_journal_paper_doi               10.1021/om8006129
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety
'C37 H54 Cl N4 O2 P Ru, 0.5(C5 H12), 1.5(C H2 Cl2)'
_chemical_formula_sum            'C41 H63 Cl4 N4 O2 P Ru'
_chemical_formula_weight         917.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-06-06T17:58:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.805(10)
_cell_length_b                   14.103(7)
_cell_length_c                   20.868(9)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      10.46
_cell_measurement_theta_min      4.76
_cell_volume                     9038(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11221
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.7857
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9840
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+17.3903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                7195
_reflns_number_total             9840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8006129_si_001.cif
_cod_data_source_block           compound7b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9038(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4072148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
Ru1 Ru 0.838861(8) 0.352937(18) 0.850616(13) 0.02618(8) Uani 1 1 d .
P1 P 0.90637(3) 0.34461(6) 0.82945(4) 0.02889(18) Uani 1 1 d .
Cl1 Cl 0.82735(3) 0.19123(6) 0.81093(4) 0.03545(19) Uani 1 1 d .
O1 O 0.80732(7) 0.39597(17) 0.74310(11) 0.0335(5) Uani 1 1 d .
C1 C 0.76684(10) 0.5060(2) 0.78637(16) 0.0306(7) Uani 1 1 d .
H1 H 0.7441 0.5556 0.7664 0.037 Uiso 1 1 calc R
O2 O 0.75458(9) 0.4821(2) 0.66777(13) 0.0535(7) Uani 1 1 d .
C2 C 0.77718(10) 0.4572(2) 0.72648(17) 0.0324(7) Uani 1 1 d .
C3 C 0.86198(11) 0.3102(2) 0.94202(18) 0.0339(8) Uani 1 1 d .
C4 C 0.85494(12) 0.3417(3) 1.00515(17) 0.0368(8) Uani 1 1 d .
C5 C 0.82481(12) 0.4123(3) 1.00714(19) 0.0422(9) Uani 1 1 d .
H5 H 0.8084 0.4448 0.9663 0.051 Uiso 1 1 calc R
C6 C 0.81891(14) 0.4348(3) 1.0679(2) 0.0525(11) Uani 1 1 d .
H6 H 0.7982 0.4815 1.0683 0.063 Uiso 1 1 calc R
C7 C 0.84310(15) 0.3893(4) 1.1279(2) 0.0607(13) Uani 1 1 d .
H7 H 0.8387 0.4045 1.1694 0.073 Uiso 1 1 calc R
C8 C 0.87360(15) 0.3221(4) 1.1280(2) 0.0591(13) Uani 1 1 d .
H8 H 0.8907 0.2927 1.1697 0.071 Uiso 1 1 calc R
C9 C 0.87949(13) 0.2969(3) 1.06721(18) 0.0465(10) Uani 1 1 d .
H9 H 0.9001 0.2495 1.0676 0.056 Uiso 1 1 calc R
N11 N 0.83988(8) 0.49795(18) 0.87626(13) 0.0280(6) Uani 1 1 d .
C11 C 0.90646(11) 0.5302(2) 0.98005(16) 0.0348(8) Uani 1 1 d .
H11A H 0.9011 0.5316 1.0234 0.052 Uiso 1 1 calc R
H11B H 0.9299 0.5745 0.9824 0.052 Uiso 1 1 calc R
H11C H 0.9149 0.4659 0.9718 0.052 Uiso 1 1 calc R
N12 N 0.80544(8) 0.55209(19) 0.83482(13) 0.0299(6) Uani 1 1 d .
C12 C 0.86567(11) 0.5585(2) 0.92260(16) 0.0309(7) Uani 1 1 d .
C13 C 0.84846(11) 0.6505(3) 0.90996(19) 0.0405(8) Uani 1 1 d .
H13 H 0.861 0.706 0.935 0.049 Uiso 1 1 calc R
C14 C 0.80990(11) 0.6460(3) 0.85440(19) 0.0399(8) Uani 1 1 d .
C15 C 0.77841(14) 0.7211(3) 0.8177(3) 0.0650(14) Uani 1 1 d .
H15A H 0.7718 0.7148 0.7683 0.097 Uiso 1 1 calc R
H15B H 0.7912 0.7836 0.8328 0.097 Uiso 1 1 calc R
H15C H 0.7516 0.7144 0.8278 0.097 Uiso 1 1 calc R
N21 N 0.77401(8) 0.35689(19) 0.84992(13) 0.0298(6) Uani 1 1 d .
C21 C 0.76417(12) 0.2119(2) 0.91206(19) 0.0406(8) Uani 1 1 d .
H21A H 0.7567 0.1612 0.8777 0.061 Uiso 1 1 calc R
H21B H 0.7497 0.2002 0.9452 0.061 Uiso 1 1 calc R
H21C H 0.7958 0.2131 0.9359 0.061 Uiso 1 1 calc R
N22 N 0.74965(9) 0.43696(19) 0.82255(14) 0.0313(6) Uani 1 1 d .
C22 C 0.74940(11) 0.3054(2) 0.87735(17) 0.0346(8) Uani 1 1 d .
C23 C 0.71038(12) 0.3531(3) 0.8677(2) 0.0446(9) Uani 1 1 d .
H23 H 0.6876 0.3321 0.8824 0.054 Uiso 1 1 calc R
C24 C 0.71090(11) 0.4362(3) 0.83290(19) 0.0409(8) Uani 1 1 d .
C25 C 0.67786(14) 0.5144(3) 0.8087(3) 0.0618(13) Uani 1 1 d .
H25A H 0.6914 0.575 0.8278 0.093 Uiso 1 1 calc R
H25B H 0.6534 0.5017 0.824 0.093 Uiso 1 1 calc R
H25C H 0.6673 0.5175 0.7586 0.093 Uiso 1 1 calc R
C31 C 0.93443(10) 0.4611(2) 0.83704(17) 0.0326(7) Uani 1 1 d .
H31 H 0.9399 0.4815 0.8852 0.039 Uiso 1 1 calc R
C32 C 0.90631(11) 0.5414(2) 0.79269(17) 0.0342(8) Uani 1 1 d .
H32A H 0.9038 0.5326 0.7444 0.041 Uiso 1 1 calc R
H32B H 0.8767 0.539 0.7949 0.041 Uiso 1 1 calc R
C33 C 0.92712(12) 0.6378(2) 0.81848(19) 0.0404(8) Uani 1 1 d .
H33A H 0.9283 0.6478 0.8661 0.048 Uiso 1 1 calc R
H33B H 0.9091 0.6888 0.7896 0.048 Uiso 1 1 calc R
C34 C 0.97339(13) 0.6428(3) 0.8162(2) 0.0483(9) Uani 1 1 d .
H34A H 0.9717 0.6424 0.7679 0.058 Uiso 1 1 calc R
H34B H 0.9871 0.7032 0.8371 0.058 Uiso 1 1 calc R
C35 C 1.00183(12) 0.5599(3) 0.8542(2) 0.0488(10) Uani 1 1 d .
H35A H 1.0079 0.5668 0.9039 0.059 Uiso 1 1 calc R
H35B H 1.03 0.5619 0.8467 0.059 Uiso 1 1 calc R
C36 C 0.97998(12) 0.4635(3) 0.8303(2) 0.0417(9) Uani 1 1 d .
H36A H 0.9984 0.4122 0.8583 0.05 Uiso 1 1 calc R
H36B H 0.977 0.4527 0.7819 0.05 Uiso 1 1 calc R
C41 C 0.89931(11) 0.2919(2) 0.74340(17) 0.0343(7) Uani 1 1 d .
H41 H 0.8772 0.2404 0.7365 0.041 Uiso 1 1 calc R
C42 C 0.93942(13) 0.2436(3) 0.7347(2) 0.0465(9) Uani 1 1 d .
H42A H 0.9615 0.2923 0.7363 0.056 Uiso 1 1 calc R
H42B H 0.9525 0.1988 0.773 0.056 Uiso 1 1 calc R
C43 C 0.92660(15) 0.1898(3) 0.6665(2) 0.0529(10) Uani 1 1 d .
H43A H 0.953 0.1619 0.6616 0.063 Uiso 1 1 calc R
H43B H 0.9067 0.1373 0.6669 0.063 Uiso 1 1 calc R
C44 C 0.90433(14) 0.2541(3) 0.6054(2) 0.0530(10) Uani 1 1 d .
H44A H 0.9256 0.301 0.6006 0.064 Uiso 1 1 calc R
H44B H 0.894 0.2155 0.563 0.064 Uiso 1 1 calc R
C45 C 0.86588(13) 0.3059(3) 0.61411(19) 0.0483(10) Uani 1 1 d .
H45A H 0.843 0.2595 0.6128 0.058 Uiso 1 1 calc R
H45B H 0.8535 0.3509 0.5757 0.058 Uiso 1 1 calc R
C46 C 0.87982(12) 0.3603(3) 0.68206(17) 0.0405(8) Uani 1 1 d .
H46A H 0.8543 0.3933 0.6864 0.049 Uiso 1 1 calc R
H46B H 0.9018 0.4087 0.6825 0.049 Uiso 1 1 calc R
C51 C 0.95102(11) 0.2698(2) 0.88862(17) 0.0344(8) Uani 1 1 d .
H51 H 0.9747 0.2697 0.8688 0.041 Uiso 1 1 calc R
C52 C 0.93795(12) 0.1646(2) 0.8904(2) 0.0411(9) Uani 1 1 d .
H52A H 0.9157 0.1594 0.9123 0.049 Uiso 1 1 calc R
H52B H 0.9252 0.1399 0.8431 0.049 Uiso 1 1 calc R
C53 C 0.97814(14) 0.1057(3) 0.9308(2) 0.0601(12) Uani 1 1 d .
H53A H 0.9695 0.0387 0.9325 0.072 Uiso 1 1 calc R
H53B H 0.9996 0.1078 0.9072 0.072 Uiso 1 1 calc R
C54 C 0.99925(16) 0.1436(3) 1.0039(3) 0.0672(13) Uani 1 1 d .
H54A H 1.0257 0.1063 1.0283 0.081 Uiso 1 1 calc R
H54B H 0.9787 0.1364 1.0288 0.081 Uiso 1 1 calc R
C55 C 1.01144(13) 0.2486(3) 1.0028(2) 0.0497(10) Uani 1 1 d .
H55A H 1.0234 0.2727 1.0503 0.06 Uiso 1 1 calc R
H55B H 1.0344 0.2546 0.9824 0.06 Uiso 1 1 calc R
C56 C 0.97199(11) 0.3087(3) 0.96162(18) 0.0389(8) Uani 1 1 d .
H56A H 0.9813 0.3751 0.9597 0.047 Uiso 1 1 calc R
H56B H 0.9503 0.3083 0.9847 0.047 Uiso 1 1 calc R
Cl61 Cl 0.86953(6) 0.91717(12) 0.90039(12) 0.1191(7) Uani 1 1 d .
C61 C 0.84323(18) 1.0018(4) 0.9336(3) 0.0834(17) Uani 1 1 d .
H61A H 0.8392 1.061 0.9065 0.1 Uiso 1 1 calc R
H61B H 0.8141 0.978 0.9299 0.1 Uiso 1 1 calc R
Cl62 Cl 0.87371(9) 1.02590(17) 1.01928(11) 0.1643(11) Uani 1 1 d .
Cl5 Cl 0.75450(15) 0.1909(4) 0.5263(3) 0.158(3) Uani 0.5 1 d P
Cl6 Cl 0.7624(2) 0.1134(5) 0.5241(2) 0.169(2) Uani 0.5 1 d P
C71 C 0.7605(5) 0.1913(11) 0.4612(8) 0.115(5) Uani 0.5 1 d P
H71A H 0.7395 0.1673 0.4174 0.138 Uiso 0.5 1 calc PR
H71B H 0.7895 0.193 0.4566 0.138 Uiso 0.5 1 calc PR
C92 C 0.5378(6) 0.3989(8) 0.7709(10) 0.271(9) Uani 1 1 d DU
H92A H 0.5604 0.3909 0.8167 0.325 Uiso 1 1 calc R
H92B H 0.5268 0.3342 0.7562 0.325 Uiso 1 1 calc R
C93 C 0.5022(12) 0.4434(14) 0.7856(5) 0.250(11) Uani 0.5 1 d PDU
H93A H 0.5027 0.5132 0.781 0.3 Uiso 0.5 1 calc PR
H93B H 0.5027 0.427 0.832 0.3 Uiso 0.5 1 calc PR
C91 C 0.5620(4) 0.4206(9) 0.7289(8) 0.239(7) Uani 1 1 d DU
H91A H 0.5856 0.3744 0.7369 0.359 Uiso 1 1 calc R
H91B H 0.5743 0.4844 0.7397 0.359 Uiso 1 1 calc R
H91C H 0.5429 0.4181 0.6807 0.359 Uiso 1 1 calc R
H3 H 0.877(4) 0.257(8) 0.947(6) 0.287 Uiso 1 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 Ru1 N11 95.06(13) . .
C3 Ru1 N21 93.49(13) . .
N11 Ru1 N21 84.42(10) . .
C3 Ru1 O1 175.48(12) . .
N11 Ru1 O1 87.20(9) . .
N21 Ru1 O1 82.82(10) . .
C3 Ru1 P1 95.81(11) . .
N11 Ru1 P1 99.21(7) . .
N21 Ru1 P1 169.66(7) . .
O1 Ru1 P1 87.68(7) . .
C3 Ru1 Cl1 90.22(11) . .
N11 Ru1 Cl1 171.98(7) . .
N21 Ru1 Cl1 89.25(8) . .
O1 Ru1 Cl1 87.13(7) . .
P1 Ru1 Cl1 86.21(3) . .
C31 P1 C51 101.06(15) . .
C31 P1 C41 108.71(16) . .
C51 P1 C41 102.25(16) . .
C31 P1 Ru1 113.60(11) . .
C51 P1 Ru1 117.56(12) . .
C41 P1 Ru1 112.45(11) . .
C2 O1 Ru1 120.6(2) . .
N22 C1 N12 109.6(3) . .
N22 C1 C2 110.5(3) . .
N12 C1 C2 111.6(3) . .
N22 C1 H1 108.3 . .
N12 C1 H1 108.3 . .
C2 C1 H1 108.3 . .
O2 C2 O1 127.1(3) . .
O2 C2 C1 116.2(3) . .
O1 C2 C1 116.7(3) . .
C4 C3 Ru1 132.0(3) . .
C4 C3 H3 114(8) . .
Ru1 C3 H3 114(8) . .
C9 C4 C5 117.9(3) . .
C9 C4 C3 117.7(3) . .
C5 C4 C3 124.5(3) . .
C6 C5 C4 120.8(4) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C7 C6 C5 120.2(4) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C8 C7 C6 120.3(4) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 120.5(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C8 C9 C4 120.3(4) . .
C8 C9 H9 119.9 . .
C4 C9 H9 119.9 . .
C12 N11 N12 105.5(3) . .
C12 N11 Ru1 138.4(2) . .
N12 N11 Ru1 116.04(19) . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C14 N12 N11 111.5(3) . .
C14 N12 C1 127.3(3) . .
N11 N12 C1 120.2(3) . .
N11 C12 C13 110.1(3) . .
N11 C12 C11 124.3(3) . .
C13 C12 C11 125.7(3) . .
C14 C13 C12 107.6(3) . .
C14 C13 H13 126.2 . .
C12 C13 H13 126.2 . .
N12 C14 C13 105.3(3) . .
N12 C14 C15 123.3(3) . .
C13 C14 C15 131.4(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 N21 N22 105.6(3) . .
C22 N21 Ru1 136.7(2) . .
N22 N21 Ru1 117.10(19) . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 N22 N21 111.3(3) . .
C24 N22 C1 129.6(3) . .
N21 N22 C1 119.0(3) . .
N21 C22 C23 109.5(3) . .
N21 C22 C21 122.4(3) . .
C23 C22 C21 128.1(3) . .
C24 C23 C22 107.7(3) . .
C24 C23 H23 126.1 . .
C22 C23 H23 126.1 . .
N22 C24 C23 105.9(3) . .
N22 C24 C25 123.0(3) . .
C23 C24 C25 131.1(3) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C32 C31 C36 108.7(3) . .
C32 C31 P1 115.0(2) . .
C36 C31 P1 118.4(2) . .
C32 C31 H31 104.4 . .
C36 C31 H31 104.4 . .
P1 C31 H31 104.4 . .
C33 C32 C31 110.0(3) . .
C33 C32 H32A 109.7 . .
C31 C32 H32A 109.7 . .
C33 C32 H32B 109.7 . .
C31 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
C32 C33 C34 110.7(3) . .
C32 C33 H33A 109.5 . .
C34 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
C35 C34 C33 112.1(3) . .
C35 C34 H34A 109.2 . .
C33 C34 H34A 109.2 . .
C35 C34 H34B 109.2 . .
C33 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C34 C35 C36 112.2(3) . .
C34 C35 H35A 109.2 . .
C36 C35 H35A 109.2 . .
C34 C35 H35B 109.2 . .
C36 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C35 C36 C31 110.1(3) . .
C35 C36 H36A 109.6 . .
C31 C36 H36A 109.6 . .
C35 C36 H36B 109.6 . .
C31 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
C42 C41 C46 107.3(3) . .
C42 C41 P1 117.5(2) . .
C46 C41 P1 114.8(2) . .
C42 C41 H41 105.4 . .
C46 C41 H41 105.4 . .
P1 C41 H41 105.4 . .
C43 C42 C41 111.0(3) . .
C43 C42 H42A 109.4 . .
C41 C42 H42A 109.4 . .
C43 C42 H42B 109.4 . .
C41 C42 H42B 109.4 . .
H42A C42 H42B 108 . .
C44 C43 C42 112.1(3) . .
C44 C43 H43A 109.2 . .
C42 C43 H43A 109.2 . .
C44 C43 H43B 109.2 . .
C42 C43 H43B 109.2 . .
H43A C43 H43B 107.9 . .
C45 C44 C43 110.9(3) . .
C45 C44 H44A 109.5 . .
C43 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 108 . .
C44 C45 C46 111.1(3) . .
C44 C45 H45A 109.4 . .
C46 C45 H45A 109.4 . .
C44 C45 H45B 109.4 . .
C46 C45 H45B 109.4 . .
H45A C45 H45B 108 . .
C45 C46 C41 110.8(3) . .
C45 C46 H46A 109.5 . .
C41 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
C41 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C56 C51 C52 110.4(3) . .
C56 C51 P1 115.3(2) . .
C52 C51 P1 113.4(2) . .
C56 C51 H51 105.6 . .
C52 C51 H51 105.6 . .
P1 C51 H51 105.6 . .
C53 C52 C51 109.9(3) . .
C53 C52 H52A 109.7 . .
C51 C52 H52A 109.7 . .
C53 C52 H52B 109.7 . .
C51 C52 H52B 109.7 . .
H52A C52 H52B 108.2 . .
C54 C53 C52 111.0(4) . .
C54 C53 H53A 109.4 . .
C52 C53 H53A 109.4 . .
C54 C53 H53B 109.4 . .
C52 C53 H53B 109.4 . .
H53A C53 H53B 108 . .
C53 C54 C55 110.5(4) . .
C53 C54 H54A 109.5 . .
C55 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
C55 C54 H54B 109.5 . .
H54A C54 H54B 108.1 . .
C56 C55 C54 111.6(3) . .
C56 C55 H55A 109.3 . .
C54 C55 H55A 109.3 . .
C56 C55 H55B 109.3 . .
C54 C55 H55B 109.3 . .
H55A C55 H55B 108 . .
C55 C56 C51 110.7(3) . .
C55 C56 H56A 109.5 . .
C51 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
C51 C56 H56B 109.5 . .
H56A C56 H56B 108.1 . .
Cl62 C61 Cl61 110.7(3) . .
Cl62 C61 H61A 109.5 . .
Cl61 C61 H61A 109.5 . .
Cl62 C61 H61B 109.5 . .
Cl61 C61 H61B 109.5 . .
H61A C61 H61B 108.1 . .
Cl6 Cl5 C71 172.3(11) . 7_656
Cl6 Cl5 Cl5 142.4(9) . 7_656
C71 Cl5 Cl5 45.0(5) 7_656 7_656
Cl5 Cl6 C71 57.2(6) . .
Cl6 C71 Cl5 115.4(11) . 7_656
Cl6 C71 H71A 108.4 . .
Cl5 C71 H71A 108.4 7_656 .
Cl6 C71 H71B 108.4 . .
Cl5 C71 H71B 108.4 7_656 .
H71A C71 H71B 107.5 . .
C91 C92 C93 135.2(14) . .
C91 C92 H92A 103.4 . .
C93 C92 H92A 103.4 . .
C91 C92 H92B 103.4 . .
C93 C92 H92B 103.4 . .
H92A C92 H92B 105.2 . .
C92 C93 C92 101.1(16) . 2_656
C92 C93 H93A 111.6 . .
C92 C93 H93A 111.6 2_656 .
C92 C93 H93B 111.6 . .
C92 C93 H93B 111.6 2_656 .
H93A C93 H93B 109.4 . .
C92 C91 H91A 109.5 . .
C92 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C92 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C3 1.886(4) .
Ru1 N11 2.111(3) .
Ru1 N21 2.123(3) .
Ru1 O1 2.200(2) .
Ru1 P1 2.4086(11) .
Ru1 Cl1 2.4102(13) .
P1 C31 1.862(4) .
P1 C51 1.873(3) .
P1 C41 1.881(4) .
O1 C2 1.265(4) .
C1 N22 1.462(4) .
C1 N12 1.465(4) .
C1 C2 1.565(5) .
C1 H1 1 .
O2 C2 1.239(4) .
C3 C4 1.483(5) .
C3 H3 0.88(11) .
C4 C9 1.411(5) .
C4 C5 1.414(5) .
C5 C6 1.385(5) .
C5 H5 0.95 .
C6 C7 1.382(6) .
C6 H6 0.95 .
C7 C8 1.378(7) .
C7 H7 0.95 .
C8 C9 1.394(6) .
C8 H8 0.95 .
C9 H9 0.95 .
N11 C12 1.344(4) .
N11 N12 1.386(3) .
C11 C12 1.503(4) .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
N12 C14 1.378(4) .
C12 C13 1.402(5) .
C13 C14 1.385(5) .
C13 H13 0.95 .
C14 C15 1.490(5) .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
N21 C22 1.353(4) .
N21 N22 1.385(4) .
C21 C22 1.501(5) .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
N22 C24 1.362(4) .
C22 C23 1.396(5) .
C23 C24 1.382(5) .
C23 H23 0.95 .
C24 C25 1.504(5) .
C25 H25A 0.98 .
C25 H25B 0.98 .
C25 H25C 0.98 .
C31 C32 1.546(5) .
C31 C36 1.550(5) .
C31 H31 1 .
C32 C33 1.532(5) .
C32 H32A 0.99 .
C32 H32B 0.99 .
C33 C34 1.537(5) .
C33 H33A 0.99 .
C33 H33B 0.99 .
C34 C35 1.533(6) .
C34 H34A 0.99 .
C34 H34B 0.99 .
C35 C36 1.536(5) .
C35 H35A 0.99 .
C35 H35B 0.99 .
C36 H36A 0.99 .
C36 H36B 0.99 .
C41 C42 1.548(5) .
C41 C46 1.549(5) .
C41 H41 1 .
C42 C43 1.534(5) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C43 C44 1.526(6) .
C43 H43A 0.99 .
C43 H43B 0.99 .
C44 C45 1.523(6) .
C44 H44A 0.99 .
C44 H44B 0.99 .
C45 C46 1.534(5) .
C45 H45A 0.99 .
C45 H45B 0.99 .
C46 H46A 0.99 .
C46 H46B 0.99 .
C51 C56 1.535(5) .
C51 C52 1.549(5) .
C51 H51 1 .
C52 C53 1.535(5) .
C52 H52A 0.99 .
C52 H52B 0.99 .
C53 C54 1.532(7) .
C53 H53A 0.99 .
C53 H53B 0.99 .
C54 C55 1.536(6) .
C54 H54A 0.99 .
C54 H54B 0.99 .
C55 C56 1.533(5) .
C55 H55A 0.99 .
C55 H55B 0.99 .
C56 H56A 0.99 .
C56 H56B 0.99 .
Cl61 C61 1.752(6) .
C61 Cl62 1.748(6) .
C61 H61A 0.99 .
C61 H61B 0.99 .
Cl5 Cl6 1.129(7) .
Cl5 C71 1.778(15) 7_656
Cl5 Cl5 1.960(15) 7_656
Cl6 C71 1.695(16) .
C71 Cl5 1.778(15) 7_656
C71 H71A 0.99 .
C71 H71B 0.99 .
C92 C91 1.407(18) .
C92 C93 1.45(2) .
C92 H92A 0.99 .
C92 H92B 0.99 .
C93 C92 1.55(3) 2_656
C93 H93A 0.99 .
C93 H93B 0.99 .
C91 H91A 0.98 .
C91 H91B 0.98 .
C91 H91C 0.98 .
