#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:42:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179932 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/27/7022737.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_7022737
loop_
_publ_author_name
'Ma, Erin S. F.'
'Patrick, Brian O.'
'James, Brian R.'
_publ_section_title
;
 Reversible binding of water, methanol, and ethanol to a five-coordinate
 ruthenium(II) complex.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4291
_journal_page_last               4298
_journal_paper_doi               10.1039/c3dt32909g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C47 H46 Cl2 N O P2 Ru'
_chemical_formula_weight         874.76
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                106.371(5)
_cell_angle_beta                 94.400(3)
_cell_angle_gamma                113.7900(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9020(8)
_cell_length_b                   12.7647(13)
_cell_length_c                   15.590(2)
_cell_measurement_reflns_used    11863
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     2029.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SIR97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.773
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.773
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18577
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.773
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.024
_diffrn_reflns_theta_min         1.856
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9156
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0563P)²]
where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6959
_reflns_number_total             9156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt32909g.txt
_cod_data_source_block           bj255
_cod_database_code               7022737
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.2975(2) 0.4150(3) 0.07483(18) 0.0188(6) Uani 1 1 d . .
C2 C 0.3050(2) 0.3143(3) 0.01753(19) 0.0203(6) Uani 1 1 d . .
C3 C 0.3219(3) 0.3082(3) -0.0708(2) 0.0317(7) Uani 1 1 d . .
H3 H 0.3297 0.2404 -0.1096 0.038 Uiso 1 1 calc R U
C4 C 0.3274(3) 0.4012(3) -0.1023(2) 0.0372(8) Uani 1 1 d . .
H4 H 0.3370 0.3959 -0.1631 0.045 Uiso 1 1 calc R U
C5 C 0.3189(3) 0.5010(3) -0.0458(2) 0.0297(7) Uani 1 1 d . .
H5 H 0.3226 0.5645 -0.0676 0.036 Uiso 1 1 calc R U
C6 C 0.3052(2) 0.5090(3) 0.0427(2) 0.0248(6) Uani 1 1 d . .
H6 H 0.3009 0.5787 0.0819 0.030 Uiso 1 1 calc R U
C7 C 0.2465(3) 0.0969(3) -0.0178(2) 0.0283(7) Uani 1 1 d . .
H7A H 0.1585 0.0752 -0.0418 0.042 Uiso 1 1 calc R U
H7B H 0.2501 0.0368 0.0085 0.042 Uiso 1 1 calc R U
H7C H 0.2919 0.0977 -0.0676 0.042 Uiso 1 1 calc R U
C8 C 0.4403(3) 0.2489(3) 0.0849(2) 0.0281(7) Uani 1 1 d . .
H8A H 0.4809 0.2477 0.0325 0.042 Uiso 1 1 calc R U
H8B H 0.4446 0.1880 0.1100 0.042 Uiso 1 1 calc R U
H8C H 0.4837 0.3300 0.1322 0.042 Uiso 1 1 calc R U
C9 C 0.4260(2) 0.5421(3) 0.25908(18) 0.0175(6) Uani 1 1 d . .
C10 C 0.5203(2) 0.5189(3) 0.29657(18) 0.0210(6) Uani 1 1 d . .
H10 H 0.5028 0.4379 0.2922 0.025 Uiso 1 1 calc R U
C11 C 0.6393(3) 0.6131(3) 0.3401(2) 0.0263(7) Uani 1 1 d . .
H11 H 0.7025 0.5960 0.3653 0.032 Uiso 1 1 calc R U
C12 C 0.6661(3) 0.7313(3) 0.3468(2) 0.0290(7) Uani 1 1 d . .
H12 H 0.7479 0.7954 0.3759 0.035 Uiso 1 1 calc R U
C13 C 0.5734(3) 0.7558(3) 0.3109(2) 0.0325(7) Uani 1 1 d . .
H13 H 0.5914 0.8372 0.3159 0.039 Uiso 1 1 calc R U
C14 C 0.4546(3) 0.6627(3) 0.2678(2) 0.0260(7) Uani 1 1 d . .
H14 H 0.3916 0.6808 0.2438 0.031 Uiso 1 1 calc R U
C15 C 0.1672(2) 0.4875(2) 0.21093(19) 0.0168(6) Uani 1 1 d . .
C16 C 0.0754(3) 0.4704(3) 0.1405(2) 0.0229(6) Uani 1 1 d . .
H16 H 0.0735 0.4292 0.0788 0.028 Uiso 1 1 calc R U
C17 C -0.0139(3) 0.5134(3) 0.1596(2) 0.0328(8) Uani 1 1 d . .
H17 H -0.0755 0.5022 0.1110 0.039 Uiso 1 1 calc R U
C18 C -0.0130(3) 0.5719(3) 0.2487(3) 0.0353(8) Uani 1 1 d . .
H18 H -0.0756 0.5988 0.2617 0.042 Uiso 1 1 calc R U
C19 C 0.0789(3) 0.5916(3) 0.3194(2) 0.0315(7) Uani 1 1 d . .
H19 H 0.0803 0.6332 0.3808 0.038 Uiso 1 1 calc R U
C20 C 0.1690(3) 0.5507(3) 0.3009(2) 0.0232(6) Uani 1 1 d . .
H20 H 0.2327 0.5657 0.3497 0.028 Uiso 1 1 calc R U
C21 C 0.1731(2) 0.3499(2) 0.39924(18) 0.0171(6) Uani 1 1 d . .
C22 C 0.3035(2) 0.4192(3) 0.42022(18) 0.0185(6) Uani 1 1 d . .
H22 H 0.3527 0.3912 0.3836 0.022 Uiso 1 1 calc R U
C23 C 0.3623(3) 0.5277(3) 0.49308(19) 0.0235(6) Uani 1 1 d . .
H23 H 0.4511 0.5736 0.5057 0.028 Uiso 1 1 calc R U
C24 C 0.2928(3) 0.5700(3) 0.5478(2) 0.0274(7) Uani 1 1 d . .
H24 H 0.3330 0.6455 0.5971 0.033 Uiso 1 1 calc R U
C25 C 0.1632(3) 0.5001(3) 0.5297(2) 0.0277(7) Uani 1 1 d . .
H25 H 0.1149 0.5270 0.5680 0.033 Uiso 1 1 calc R U
C26 C 0.1043(3) 0.3922(3) 0.4566(2) 0.0234(6) Uani 1 1 d . .
H26 H 0.0156 0.3459 0.4450 0.028 Uiso 1 1 calc R U
C27 C -0.0654(2) 0.1929(3) 0.28044(18) 0.0176(6) Uani 1 1 d . .
C28 C -0.1051(2) 0.2530(3) 0.23310(19) 0.0213(6) Uani 1 1 d . .
H28 H -0.0492 0.2999 0.2032 0.026 Uiso 1 1 calc R U
C29 C -0.2251(3) 0.2461(3) 0.2284(2) 0.0299(7) Uani 1 1 d . .
H29 H -0.2498 0.2891 0.1962 0.036 Uiso 1 1 calc R U
C30 C -0.3089(3) 0.1770(3) 0.2704(2) 0.0306(8) Uani 1 1 d . .
H30 H -0.3917 0.1705 0.2657 0.037 Uiso 1 1 calc R U
C31 C -0.2706(3) 0.1180(3) 0.3190(2) 0.0325(8) Uani 1 1 d . .
H31 H -0.3268 0.0720 0.3493 0.039 Uiso 1 1 calc R U
C32 C -0.1505(3) 0.1250(3) 0.3242(2) 0.0271(7) Uani 1 1 d . .
H32 H -0.1257 0.0834 0.3577 0.033 Uiso 1 1 calc R U
C33 C 0.0839(2) 0.0881(3) 0.33274(19) 0.0179(6) Uani 1 1 d . .
C34 C 0.1522(3) 0.1046(3) 0.4158(2) 0.0258(7) Uani 1 1 d . .
H34 H 0.2117 0.1842 0.4542 0.031 Uiso 1 1 calc R U
C35 C 0.1337(3) 0.0049(3) 0.4429(2) 0.0345(8) Uani 1 1 d . .
H35 H 0.1801 0.0169 0.5001 0.041 Uiso 1 1 calc R U
C36 C 0.0487(3) -0.1109(3) 0.3874(2) 0.0344(8) Uani 1 1 d . .
H36 H 0.0363 -0.1785 0.4065 0.041 Uiso 1 1 calc R U
C37 C -0.0188(3) -0.1289(3) 0.3038(2) 0.0311(7) Uani 1 1 d . .
H37 H -0.0768 -0.2088 0.2650 0.037 Uiso 1 1 calc R U
C38 C -0.0015(3) -0.0301(3) 0.2772(2) 0.0245(6) Uani 1 1 d . .
H38 H -0.0484 -0.0427 0.2201 0.029 Uiso 1 1 calc R U
C39 C 0.2546(3) -0.1825(3) 0.1786(3) 0.0418(9) Uani 1 1 d . .
H39 H 0.2195 -0.1987 0.2289 0.050 Uiso 1 1 calc R U
C40 C 0.1786(3) -0.2295(3) 0.0927(3) 0.0388(8) Uani 1 1 d . .
H40 H 0.0907 -0.2774 0.0838 0.047 Uiso 1 1 calc R U
C41 C 0.2299(3) -0.2072(3) 0.0193(2) 0.0342(8) Uani 1 1 d . .
H41 H 0.1774 -0.2403 -0.0400 0.041 Uiso 1 1 calc R U
C42 C 0.3573(3) -0.1370(3) 0.0325(2) 0.0355(8) Uani 1 1 d . .
H42 H 0.3926 -0.1208 -0.0177 0.043 Uiso 1 1 calc R U
C43 C 0.4333(3) -0.0905(3) 0.1181(2) 0.0392(9) Uani 1 1 d . .
H43 H 0.5214 -0.0436 0.1268 0.047 Uiso 1 1 calc R U
C44 C 0.3824(3) -0.1115(4) 0.1913(3) 0.0448(9) Uani 1 1 d . .
H44 H 0.4350 -0.0772 0.2507 0.054 Uiso 1 1 calc R U
C45 C 0.5561(4) 0.1209(4) 0.5081(3) 0.0583(12) Uani 1 1 d . .
H45 H 0.5949 0.2044 0.5135 0.070 Uiso 1 1 calc R U
C46 C 0.6110(4) 0.0779(5) 0.5604(3) 0.0611(13) Uani 1 1 d . .
H46 H 0.6886 0.1324 0.6028 0.073 Uiso 1 1 calc R U
C47 C 0.5572(4) -0.0411(5) 0.5531(3) 0.0576(12) Uani 1 1 d . .
H47 H 0.5972 -0.0695 0.5899 0.069 Uiso 1 1 calc R U
N1 N 0.3057(2) 0.2201(2) 0.05450(15) 0.0174(5) Uani 1 1 d . .
O1 O 0.12792(19) 0.02075(18) 0.13210(14) 0.0216(4) Uani 1 1 d D .
P1 P 0.27393(6) 0.41610(6) 0.19004(5) 0.01372(15) Uani 1 1 d . .
P2 P 0.09923(6) 0.21505(6) 0.29357(5) 0.01399(15) Uani 1 1 d . .
Cl1 Cl 0.36591(6) 0.20752(6) 0.26851(5) 0.02083(15) Uani 1 1 d . .
Cl2 Cl 0.02677(6) 0.17787(6) 0.06158(4) 0.01883(15) Uani 1 1 d . .
Ru1 Ru 0.20217(2) 0.21925(2) 0.17401(2) 0.01265(7) Uani 1 1 d . .
H1 H 0.090(3) -0.025(3) 0.0762(10) 0.034(10) Uiso 1 1 d D .
H2 H 0.179(3) -0.005(3) 0.151(2) 0.057(12) Uiso 1 1 d 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'
O O 0.0106 0.0060 '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
C2 C1 C6 119.5(3) . .
C2 C1 P1 117.4(2) . .
C6 C1 P1 123.1(2) . .
C1 C2 C3 119.8(3) . .
C1 C2 N1 118.8(2) . .
C3 C2 N1 121.2(3) . .
C4 C3 C2 120.1(3) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 120.2(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.0(3) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 120.3(3) . .
C5 C6 H6 119.8 . .
C1 C6 H6 119.8 . .
N1 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
N1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 H8A 109.5 . .
N1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C14 C9 C10 118.0(3) . .
C14 C9 P1 120.8(2) . .
C10 C9 P1 120.9(2) . .
C11 C10 C9 120.7(3) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C12 C11 C10 120.3(3) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 119.6(3) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C14 C13 C12 120.4(3) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C9 120.9(3) . .
C13 C14 H14 119.5 . .
C9 C14 H14 119.5 . .
C16 C15 C20 118.4(2) . .
C16 C15 P1 121.7(2) . .
C20 C15 P1 119.6(2) . .
C15 C16 C17 120.5(3) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 120.3(3) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.0(3) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C20 120.1(3) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C15 120.7(3) . .
C19 C20 H20 119.7 . .
C15 C20 H20 119.7 . .
C22 C21 C26 117.6(3) . .
C22 C21 P2 118.96(19) . .
C26 C21 P2 123.3(2) . .
C23 C22 C21 121.4(2) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C22 C23 C24 120.5(3) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C25 118.9(3) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C26 C25 C24 120.7(2) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C21 120.9(3) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
C28 C27 C32 117.6(2) . .
C28 C27 P2 120.0(2) . .
C32 C27 P2 122.1(2) . .
C27 C28 C29 121.3(3) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C30 C29 C28 120.5(3) . .
C30 C29 H29 119.7 . .
C28 C29 H29 119.7 . .
C31 C30 C29 119.1(3) . .
C31 C30 H30 120.5 . .
C29 C30 H30 120.5 . .
C30 C31 C32 120.6(3) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C31 C32 C27 120.9(3) . .
C31 C32 H32 119.6 . .
C27 C32 H32 119.6 . .
C34 C33 C38 118.6(3) . .
C34 C33 P2 122.8(2) . .
C38 C33 P2 118.6(2) . .
C33 C34 C35 120.1(3) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C36 C35 C34 120.5(3) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C37 120.0(3) . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 119.6(3) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C37 C38 C33 121.2(3) . .
C37 C38 H38 119.4 . .
C33 C38 H38 119.4 . .
C40 C39 C44 119.5(3) . .
C40 C39 H39 120.3 . .
C44 C39 H39 120.3 . .
C39 C40 C41 120.3(3) . .
C39 C40 H40 119.9 . .
C41 C40 H40 119.9 . .
C42 C41 C40 119.8(3) . .
C42 C41 H41 120.1 . .
C40 C41 H41 120.1 . .
C43 C42 C41 120.0(3) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C44 120.2(3) . .
C42 C43 H43 119.9 . .
C44 C43 H43 119.9 . .
C43 C44 C39 120.1(3) . .
C43 C44 H44 119.9 . .
C39 C44 H44 119.9 . .
C46 C45 C47 118.9(4) . 2_656
C46 C45 H45 120.5 . .
C47 C45 H45 120.5 2_656 .
C47 C46 C45 121.3(4) . .
C47 C46 H46 119.4 . .
C45 C46 H46 119.4 . .
C46 C47 C45 119.8(4) . 2_656
C46 C47 H47 120.1 . .
C45 C47 H47 120.1 2_656 .
C2 N1 C7 111.4(2) . .
C2 N1 C8 107.1(2) . .
C7 N1 C8 106.4(2) . .
C2 N1 Ru1 109.98(15) . .
C7 N1 Ru1 110.05(16) . .
C8 N1 Ru1 111.75(17) . .
Ru1 O1 H1 121(2) . .
Ru1 O1 H2 115(3) . .
H1 O1 H2 109(3) . .
C1 P1 C15 103.42(12) . .
C1 P1 C9 99.78(12) . .
C15 P1 C9 101.70(12) . .
C1 P1 Ru1 102.13(9) . .
C15 P1 Ru1 118.65(9) . .
C9 P1 Ru1 127.18(10) . .
C33 P2 C21 103.74(12) . .
C33 P2 C27 99.61(12) . .
C21 P2 C27 100.03(12) . .
C33 P2 Ru1 112.01(8) . .
C21 P2 Ru1 116.77(9) . .
C27 P2 Ru1 121.93(9) . .
O1 Ru1 P1 169.78(6) . .
O1 Ru1 P2 88.69(6) . .
P1 Ru1 P2 99.71(3) . .
O1 Ru1 N1 90.32(8) . .
P1 Ru1 N1 81.33(6) . .
P2 Ru1 N1 178.85(6) . .
O1 Ru1 Cl2 85.26(6) . .
P1 Ru1 Cl2 88.04(3) . .
P2 Ru1 Cl2 96.26(2) . .
N1 Ru1 Cl2 84.25(6) . .
O1 Ru1 Cl1 80.76(6) . .
P1 Ru1 Cl1 105.31(3) . .
P2 Ru1 Cl1 86.98(2) . .
N1 Ru1 Cl1 92.27(6) . .
Cl2 Ru1 Cl1 165.58(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.385(4) .
C1 C6 1.398(4) .
C1 P1 1.836(3) .
C2 C3 1.393(4) .
C2 N1 1.475(4) .
C3 C4 1.387(5) .
C3 H3 0.9500 .
C4 C5 1.376(5) .
C4 H4 0.9500 .
C5 C6 1.382(4) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 N1 1.492(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 N1 1.496(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C14 1.398(4) .
C9 C10 1.398(4) .
C9 P1 1.843(3) .
C10 C11 1.389(4) .
C10 H10 0.9500 .
C11 C12 1.381(5) .
C11 H11 0.9500 .
C12 C13 1.383(4) .
C12 H12 0.9500 .
C13 C14 1.382(4) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.392(4) .
C15 C20 1.401(4) .
C15 P1 1.839(2) .
C16 C17 1.394(4) .
C16 H16 0.9500 .
C17 C18 1.376(5) .
C17 H17 0.9500 .
C18 C19 1.383(5) .
C18 H18 0.9500 .
C19 C20 1.386(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.395(4) .
C21 C26 1.400(3) .
C21 P2 1.846(3) .
C22 C23 1.381(4) .
C22 H22 0.9500 .
C23 C24 1.383(4) .
C23 H23 0.9500 .
C24 C25 1.391(4) .
C24 H24 0.9500 .
C25 C26 1.378(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.384(4) .
C27 C32 1.404(4) .
C27 P2 1.849(2) .
C28 C29 1.390(4) .
C28 H28 0.9500 .
C29 C30 1.384(5) .
C29 H29 0.9500 .
C30 C31 1.378(5) .
C30 H30 0.9500 .
C31 C32 1.390(4) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.388(4) .
C33 C38 1.397(4) .
C33 P2 1.835(3) .
C34 C35 1.393(4) .
C34 H34 0.9500 .
C35 C36 1.377(5) .
C35 H35 0.9500 .
C36 C37 1.385(5) .
C36 H36 0.9500 .
C37 C38 1.379(4) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.377(5) .
C39 C44 1.384(5) .
C39 H39 0.9500 .
C40 C41 1.383(5) .
C40 H40 0.9500 .
C41 C42 1.378(5) .
C41 H41 0.9500 .
C42 C43 1.374(5) .
C42 H42 0.9500 .
C43 C44 1.375(5) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C46 1.362(6) .
C45 C47 1.383(6) 2_656
C45 H45 0.9500 .
C46 C47 1.355(7) .
C46 H46 0.9500 .
C47 C45 1.383(6) 2_656
C47 H47 0.9500 .
N1 Ru1 2.311(2) .
O1 Ru1 2.191(2) .
O1 H1 0.863(10) .
O1 H2 0.866(10) .
P1 Ru1 2.2333(8) .
P2 Ru1 2.3091(7) .
Cl1 Ru1 2.4311(7) .
Cl2 Ru1 2.3951(7) .
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_4
C6 C1 C2 C3 0.9(4) . .
P1 C1 C2 C3 179.5(2) . .
C6 C1 C2 N1 175.8(2) . .
P1 C1 C2 N1 -5.7(3) . .
C1 C2 C3 C4 -2.0(5) . .
N1 C2 C3 C4 -176.6(3) . .
C2 C3 C4 C5 1.4(5) . .
C3 C4 C5 C6 0.1(5) . .
C4 C5 C6 C1 -1.1(4) . .
C2 C1 C6 C5 0.6(4) . .
P1 C1 C6 C5 -177.9(2) . .
C14 C9 C10 C11 -0.8(4) . .
P1 C9 C10 C11 173.0(2) . .
C9 C10 C11 C12 -0.1(4) . .
C10 C11 C12 C13 0.8(4) . .
C11 C12 C13 C14 -0.5(5) . .
C12 C13 C14 C9 -0.4(5) . .
C10 C9 C14 C13 1.1(4) . .
P1 C9 C14 C13 -172.8(2) . .
C20 C15 C16 C17 -1.2(4) . .
P1 C15 C16 C17 172.3(2) . .
C15 C16 C17 C18 -0.8(5) . .
C16 C17 C18 C19 2.0(5) . .
C17 C18 C19 C20 -1.1(5) . .
C18 C19 C20 C15 -1.0(5) . .
C16 C15 C20 C19 2.1(4) . .
P1 C15 C20 C19 -171.5(2) . .
C26 C21 C22 C23 -2.1(4) . .
P2 C21 C22 C23 173.2(2) . .
C21 C22 C23 C24 0.5(4) . .
C22 C23 C24 C25 1.5(5) . .
C23 C24 C25 C26 -1.9(5) . .
C24 C25 C26 C21 0.4(5) . .
C22 C21 C26 C25 1.7(4) . .
P2 C21 C26 C25 -173.5(2) . .
C32 C27 C28 C29 -0.4(4) . .
P2 C27 C28 C29 -174.7(2) . .
C27 C28 C29 C30 -0.8(4) . .
C28 C29 C30 C31 1.8(5) . .
C29 C30 C31 C32 -1.5(5) . .
C30 C31 C32 C27 0.3(5) . .
C28 C27 C32 C31 0.6(4) . .
P2 C27 C32 C31 174.8(2) . .
C38 C33 C34 C35 -0.9(4) . .
P2 C33 C34 C35 178.1(2) . .
C33 C34 C35 C36 0.6(4) . .
C34 C35 C36 C37 0.2(5) . .
C35 C36 C37 C38 -0.8(4) . .
C36 C37 C38 C33 0.5(4) . .
C34 C33 C38 C37 0.4(4) . .
P2 C33 C38 C37 -178.7(2) . .
C44 C39 C40 C41 0.9(5) . .
C39 C40 C41 C42 -0.5(5) . .
C40 C41 C42 C43 0.8(5) . .
C41 C42 C43 C44 -1.4(5) . .
C42 C43 C44 C39 1.8(6) . .
C40 C39 C44 C43 -1.5(6) . .
C47 C45 C46 C47 0.4(7) 2_656 .
C45 C46 C47 C45 -0.4(7) . 2_656
C1 C2 N1 C7 149.3(2) . .
C3 C2 N1 C7 -36.0(3) . .
C1 C2 N1 C8 -94.7(3) . .
C3 C2 N1 C8 80.1(3) . .
C1 C2 N1 Ru1 27.0(3) . .
C3 C2 N1 Ru1 -158.3(2) . .
C2 C1 P1 C15 -142.2(2) . .
C6 C1 P1 C15 36.3(3) . .
C2 C1 P1 C9 113.1(2) . .
C6 C1 P1 C9 -68.3(2) . .
C2 C1 P1 Ru1 -18.5(2) . .
C6 C1 P1 Ru1 160.0(2) . .
C16 C15 P1 C1 33.8(3) . .
C20 C15 P1 C1 -152.8(2) . .
C16 C15 P1 C9 137.0(2) . .
C20 C15 P1 C9 -49.6(2) . .
C16 C15 P1 Ru1 -78.3(2) . .
C20 C15 P1 Ru1 95.1(2) . .
C14 C9 P1 C1 71.1(2) . .
C10 C9 P1 C1 -102.6(2) . .
C14 C9 P1 C15 -34.9(3) . .
C10 C9 P1 C15 151.4(2) . .
C14 C9 P1 Ru1 -175.44(18) . .
C10 C9 P1 Ru1 10.9(3) . .
C34 C33 P2 C21 -18.3(2) . .
C38 C33 P2 C21 160.7(2) . .
C34 C33 P2 C27 -121.2(2) . .
C38 C33 P2 C27 57.8(2) . .
C34 C33 P2 Ru1 108.5(2) . .
C38 C33 P2 Ru1 -72.5(2) . .
C22 C21 P2 C33 95.6(2) . .
C26 C21 P2 C33 -89.3(3) . .
C22 C21 P2 C27 -161.8(2) . .
C26 C21 P2 C27 13.3(3) . .
C22 C21 P2 Ru1 -28.1(2) . .
C26 C21 P2 Ru1 147.0(2) . .
C28 C27 P2 C33 -166.2(2) . .
C32 C27 P2 C33 19.8(3) . .
C28 C27 P2 C21 87.9(2) . .
C32 C27 P2 C21 -86.1(3) . .
C28 C27 P2 Ru1 -42.6(3) . .
C32 C27 P2 Ru1 143.4(2) . .
