#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/76/7027620.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027620
loop_
_publ_author_name
'Bhattacharyya, Pravat'
'Loza, Maria L.'
'Parr, Jonathan'
'Slawin, Alexandra M. Z.'
_publ_section_title
;
 Complexes of ruthenium with tridentate [P,N,O] ligands
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2917
_journal_paper_doi               10.1039/a904905c
_journal_year                    1999
_chemical_formula_analytical     'C56.20 H54.40 Cl0.40 N2 O4 P2 Ru'
_chemical_formula_moiety         'C56 H50 N2 O4 P2 Ru.[O H2].[C H2 Cl2]0.2'
_chemical_formula_structural     'C56.20 H54.40 Cl0.40 N2 O4 P2 Ru'
_chemical_formula_sum            'C56.2 H54.4 Cl0.4 N2 O4 P2 Ru'
_chemical_formula_weight         999.01
_chemical_melting_point          ?
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.90540(10)
_cell_length_b                   19.90540(10)
_cell_length_c                   12.04170(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      166
_cell_measurement_theta_min      12
_cell_volume                     4132.00(5)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18400
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        -
_diffrn_standards_interval_count -
_diffrn_standards_interval_time  -
_diffrn_standards_number         -
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.857257
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    -
_exptl_crystal_description       prism
_exptl_crystal_F_000             1555
_exptl_crystal_size_max          .08
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_coef       0.0036(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.882
_refine_ls_goodness_of_fit_obs   0.854
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_restrained_S_obs      0.854
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         0.116
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1154P)²+2.8384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1934
_refine_ls_wR_factor_obs         0.1281
_reflns_number_observed          3389
_reflns_number_total             3970
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904905csup1.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '-' was changed to '?' - the value is
undefined or not given.

'_symmetry_cell_setting' value 'Trigonal'
changed to 'trigonal' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '-' 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^)+(0.1154P)^2^+2.8384P] 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^)+(0.1154P)^2^+2.8384P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P3(1)21
_cod_original_formula_sum        'C56.20 H54.40 Cl0.40 N2 O4 P2 Ru'
_cod_database_code               7027620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 1.43936(3) 0.0000 1.8333 0.0454(2) Uani 1 d S
O1 O 1.3215(2) -0.0565(3) 1.7716(3) 0.0595(10) Uani 1 d .
C1 C 1.3214(4) -0.0510(4) 1.6534(5) 0.062(2) Uani 1 d .
H1A H 1.3357(4) -0.0880(4) 1.6236(5) 0.074 Uiso 1 calc R
C2 C 1.3859(4) 0.0319(4) 1.6173(5) 0.063(2) Uani 1 d .
H2A H 1.3952(4) 0.0308(4) 1.5376(5) 0.075 Uiso 1 calc R
N3 N 1.4577(3) 0.0487(3) 1.6775(4) 0.0513(11) Uani 1 d .
C3 C 1.5208(4) 0.0913(4) 1.6209(5) 0.058(2) Uani 1 d .
H3A H 1.5136(4) 0.1026(4) 1.5484(5) 0.069 Uiso 1 calc R
C4 C 1.2418(5) -0.0741(4) 1.6088(7) 0.079(2) Uani 1 d .
C5 C 1.1799(5) -0.1021(8) 1.6735(10) 0.135(5) Uani 1 d .
H5A H 1.1850(5) -0.1037(8) 1.7501(10) 0.163 Uiso 1 calc R
C6 C 1.1088(7) -0.1287(11) 1.6268(17) 0.203(9) Uani 1 d .
H6A H 1.0653(7) -0.1544(11) 1.6721(17) 0.243 Uiso 1 calc R
C7 C 1.0984(7) -0.1201(8) 1.5228(15) 0.152(5) Uani 1 d .
H7A H 1.0498(7) -0.1322(8) 1.4964(15) 0.183 Uiso 1 calc R
C8 C 1.1580(8) -0.0941(8) 1.4556(9) 0.117(4) Uani 1 d .
H8A H 1.1502(8) -0.0926(8) 1.3797(9) 0.140 Uiso 1 calc R
C9 C 1.2311(6) -0.0693(6) 1.4942(8) 0.103(3) Uani 1 d .
H9A H 1.2731(6) -0.0496(6) 1.4457(8) 0.124 Uiso 1 calc R
C10 C 1.3680(5) 0.0967(4) 1.6389(6) 0.074(2) Uani 1 d .
H10A H 1.4107(5) 0.1451(4) 1.6141(6) 0.112 Uiso 1 calc R
H10B H 1.3602(5) 0.0996(4) 1.7171(6) 0.112 Uiso 1 calc R
H10C H 1.3219(5) 0.0862(4) 1.5993(6) 0.112 Uiso 1 calc R
P1 P 1.56095(9) 0.09082(9) 1.88246(12) 0.0479(4) Uani 1 d .
C11 C 1.5731(4) 0.1848(4) 1.9292(5) 0.059(2) Uani 1 d .
C12 C 1.5243(5) 0.2098(4) 1.8952(6) 0.074(2) Uani 1 d .
H12A H 1.4810(5) 0.1764(4) 1.8534(6) 0.089 Uiso 1 calc R
C13 C 1.5362(6) 0.2825(5) 1.9199(8) 0.086(2) Uani 1 d .
H13A H 1.5011(6) 0.2974(5) 1.8958(8) 0.103 Uiso 1 calc R
C14 C 1.6003(7) 0.3329(5) 1.9803(7) 0.097(3) Uani 1 d .
H14A H 1.6091(7) 0.3821(5) 1.9976(7) 0.116 Uiso 1 calc R
C15 C 1.6516(7) 0.3096(5) 2.0151(7) 0.095(3) Uani 1 d .
H15A H 1.6952(7) 0.3435(5) 2.0560(7) 0.114 Uiso 1 calc R
C16 C 1.6390(6) 0.2369(4) 1.9899(6) 0.082(2) Uani 1 d .
H16A H 1.6743(6) 0.2221(4) 2.0133(6) 0.098 Uiso 1 calc R
C17 C 1.6294(4) 0.1276(4) 1.7660(5) 0.0554(15) Uani 1 d .
C18 C 1.6007(4) 0.1235(4) 1.6558(5) 0.056(2) Uani 1 d .
C19 C 1.6549(4) 0.1582(4) 1.5698(6) 0.073(2) Uani 1 d .
H19A H 1.6375(4) 0.1548(4) 1.4972(6) 0.088 Uiso 1 calc R
C20 C 1.7318(5) 0.1964(6) 1.5906(7) 0.096(3) Uani 1 d .
H20A H 1.7667(5) 0.2198(6) 1.5325(7) 0.115 Uiso 1 calc R
C21 C 1.7589(5) 0.2009(6) 1.6961(8) 0.095(3) Uani 1 d .
H21A H 1.8121(5) 0.2267(6) 1.7093(8) 0.114 Uiso 1 calc R
C22 C 1.7075(4) 0.1672(4) 1.7834(6) 0.073(2) Uani 1 d .
H22A H 1.7265(4) 0.1716(4) 1.8552(6) 0.088 Uiso 1 calc R
C23 C 1.6085(4) 0.0675(4) 1.9934(5) 0.056(2) Uani 1 d .
C24 C 1.5835(4) 0.0692(4) 2.1014(5) 0.066(2) Uani 1 d .
H24A H 1.5491(4) 0.0872(4) 2.1141(5) 0.080 Uiso 1 calc R
C25 C 1.6106(6) 0.0434(5) 2.1916(6) 0.080(2) Uani 1 d .
H25A H 1.5933(6) 0.0433(5) 2.2633(6) 0.096 Uiso 1 calc R
C26 C 1.6621(6) 0.0187(6) 2.1722(7) 0.101(3) Uani 1 d .
H26A H 1.6795(6) 0.0013(6) 2.2313(7) 0.121 Uiso 1 calc R
C27 C 1.6891(6) 0.0189(6) 2.0653(8) 0.100(3) Uani 1 d .
H27A H 1.7257(6) 0.0036(6) 2.0540(8) 0.120 Uiso 1 calc R
C28 C 1.6614(5) 0.0420(5) 1.9756(6) 0.076(2) Uani 1 d .
H28A H 1.6781(5) 0.0404(5) 1.9040(6) 0.092 Uiso 1 calc R
O30 O 1.4603 0.0671 1.3270 0.084 Uani 1 d .
H30A H 1.4791 0.0658 1.4020 0.101 Uiso 1 d .
H30B H 1.4244 0.0873 1.3318 0.101 Uiso 1 d .
C50 C 1.1202(42) 0.1202(42) 1.5000 0.108(21) Uiso 0.20 d SP
Cl1 Cl 1.1611(13) 0.2304(13) 1.4996(18) 0.086(6) Uiso 0.10 d P
Cl2 Cl 1.0752(27) 0.0658(27) 1.4429(34) 0.166(14) Uiso 0.10 d P
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'
Ru Ru -1.2594 0.8363 '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'
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
N3 Ru1 N3 173.4(3) . 5_558
N3 Ru1 O1 94.7(2) . 5_558
N3 Ru1 O1 79.8(2) 5_558 5_558
N3 Ru1 O1 79.8(2) . .
N3 Ru1 O1 94.7(2) 5_558 .
O1 Ru1 O1 69.0(3) 5_558 .
N3 Ru1 P1 89.71(15) . .
N3 Ru1 P1 94.73(15) 5_558 .
O1 Ru1 P1 98.70(15) 5_558 .
O1 Ru1 P1 162.82(14) . .
N3 Ru1 P1 94.73(15) . 5_558
N3 Ru1 P1 89.71(14) 5_558 5_558
O1 Ru1 P1 162.82(14) 5_558 5_558
O1 Ru1 P1 98.71(15) . 5_558
P1 Ru1 P1 95.65(8) . 5_558
C1 O1 Ru1 110.2(3) . .
O1 C1 C4 111.9(6) . .
O1 C1 C2 109.0(5) . .
C4 C1 C2 113.9(6) . .
N3 C2 C10 109.4(5) . .
N3 C2 C1 107.0(5) . .
C10 C2 C1 115.5(6) . .
C3 N3 C2 113.4(5) . .
C3 N3 Ru1 132.1(4) . .
C2 N3 Ru1 114.5(4) . .
N3 C3 C18 128.6(6) . .
C5 C4 C9 117.8(9) . .
C5 C4 C1 122.2(8) . .
C9 C4 C1 120.0(8) . .
C6 C5 C4 119.3(13) . .
C7 C6 C5 123.5(14) . .
C8 C7 C6 118.5(12) . .
C7 C8 C9 121.6(11) . .
C4 C9 C8 118.7(11) . .
C23 P1 C17 106.6(3) . .
C23 P1 C11 102.2(3) . .
C17 P1 C11 97.7(3) . .
C23 P1 Ru1 118.2(2) . .
C17 P1 Ru1 113.8(2) . .
C11 P1 Ru1 115.8(2) . .
C12 C11 C16 117.6(7) . .
C12 C11 P1 121.6(6) . .
C16 C11 P1 120.4(6) . .
C11 C12 C13 122.8(8) . .
C14 C13 C12 119.4(9) . .
C13 C14 C15 119.3(8) . .
C16 C15 C14 120.7(9) . .
C15 C16 C11 120.2(9) . .
C22 C17 C18 118.9(6) . .
C22 C17 P1 121.2(5) . .
C18 C17 P1 119.4(5) . .
C19 C18 C17 118.0(6) . .
C19 C18 C3 114.0(6) . .
C17 C18 C3 127.9(6) . .
C20 C19 C18 121.1(7) . .
C19 C20 C21 120.6(7) . .
C22 C21 C20 120.1(8) . .
C21 C22 C17 121.1(8) . .
C28 C23 C24 119.6(6) . .
C28 C23 P1 124.1(5) . .
C24 C23 P1 116.0(5) . .
C25 C24 C23 119.9(8) . .
C26 C25 C24 119.5(8) . .
C25 C26 C27 121.1(8) . .
C28 C27 C26 120.1(8) . .
C23 C28 C27 119.8(8) . .
Cl2 C50 Cl2 70.9(59) . 4_648
Cl2 C50 Cl1 136.2(22) . .
Cl2 C50 Cl1 124.0(22) 4_648 .
Cl2 C50 Cl1 123.6(22) . 4_648
Cl2 C50 Cl1 135.8(22) 4_648 4_648
Cl1 C50 Cl1 77.0(33) . 4_648
C50 Cl1 Cl1 51.6(17) . 4_648
C50 Cl2 Cl2 54.5(30) . 4_648
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N3 2.059(5) .
Ru1 N3 2.059(5) 5_558
Ru1 O1 2.164(4) 5_558
Ru1 O1 2.164(4) .
Ru1 P1 2.258(2) .
Ru1 P1 2.259(2) 5_558
O1 C1 1.427(7) .
C1 C4 1.511(11) .
C1 C2 1.563(10) .
C2 N3 1.484(8) .
C2 C10 1.523(10) .
N3 C3 1.303(8) .
C3 C18 1.447(10) .
C4 C5 1.322(13) .
C4 C9 1.407(12) .
C5 C6 1.36(2) .
C6 C7 1.29(2) .
C7 C8 1.31(2) .
C8 C9 1.364(14) .
P1 C23 1.826(6) .
P1 C17 1.834(6) .
P1 C11 1.850(7) .
C11 C12 1.357(10) .
C11 C16 1.404(11) .
C12 C13 1.378(11) .
C13 C14 1.372(14) .
C14 C15 1.381(15) .
C15 C16 1.374(11) .
C17 C22 1.362(10) .
C17 C18 1.430(9) .
C18 C19 1.403(9) .
C19 C20 1.350(12) .
C20 C21 1.365(12) .
C21 C22 1.385(11) .
C23 C28 1.396(10) .
C23 C24 1.398(9) .
C24 C25 1.418(10) .
C25 C26 1.360(13) .
C26 C27 1.394(13) .
C27 C28 1.392(11) .
C50 Cl2 1.22(6) .
C50 Cl2 1.22(6) 4_648
C50 Cl1 1.92(7) .
C50 Cl1 1.92(7) 4_648
Cl1 Cl1 2.39(5) 4_648
Cl2 Cl2 1.41(8) 4_648
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
N3 Ru1 O1 C1 18.4(4) . .
N3 Ru1 O1 C1 -165.4(4) 5_558 .
O1 Ru1 O1 C1 117.5(5) 5_558 .
P1 Ru1 O1 C1 71.4(6) . .
P1 Ru1 O1 C1 -74.9(4) 5_558 .
Ru1 O1 C1 C4 -167.8(5) . .
Ru1 O1 C1 C2 -40.9(6) . .
O1 C1 C2 N3 48.1(7) . .
C4 C1 C2 N3 173.9(6) . .
O1 C1 C2 C10 -73.9(7) . .
C4 C1 C2 C10 51.8(8) . .
C10 C2 N3 C3 -87.5(7) . .
C1 C2 N3 C3 146.7(6) . .
C10 C2 N3 Ru1 92.9(6) . .
C1 C2 N3 Ru1 -32.9(6) . .
N3 Ru1 N3 C3 156.0(6) 5_558 .
O1 Ru1 N3 C3 122.4(6) 5_558 .
O1 Ru1 N3 C3 -169.9(6) . .
P1 Ru1 N3 C3 23.7(6) . .
P1 Ru1 N3 C3 -71.9(6) 5_558 .
N3 Ru1 N3 C2 -24.5(4) 5_558 .
O1 Ru1 N3 C2 -58.1(4) 5_558 .
O1 Ru1 N3 C2 9.5(4) . .
P1 Ru1 N3 C2 -156.8(4) . .
P1 Ru1 N3 C2 107.6(4) 5_558 .
C2 N3 C3 C18 175.0(6) . .
Ru1 N3 C3 C18 -5.5(10) . .
O1 C1 C4 C5 -5.5(13) . .
C2 C1 C4 C5 -129.7(10) . .
O1 C1 C4 C9 177.4(7) . .
C2 C1 C4 C9 53.2(10) . .
C9 C4 C5 C6 3.4(20) . .
C1 C4 C5 C6 -173.8(13) . .
C4 C5 C6 C7 -8.3(30) . .
C5 C6 C7 C8 9.6(30) . .
C6 C7 C8 C9 -6.3(25) . .
C5 C4 C9 C8 -0.5(15) . .
C1 C4 C9 C8 176.8(9) . .
C7 C8 C9 C4 1.9(19) . .
N3 Ru1 P1 C23 -154.6(3) . .
N3 Ru1 P1 C23 30.3(3) 5_558 .
O1 Ru1 P1 C23 110.7(3) 5_558 .
O1 Ru1 P1 C23 153.5(5) . .
P1 Ru1 P1 C23 -59.9(2) 5_558 .
N3 Ru1 P1 C17 -28.4(3) . .
N3 Ru1 P1 C17 156.5(3) 5_558 .
O1 Ru1 P1 C17 -123.1(3) 5_558 .
O1 Ru1 P1 C17 -80.3(5) . .
P1 Ru1 P1 C17 66.3(2) 5_558 .
N3 Ru1 P1 C11 83.7(3) . .
N3 Ru1 P1 C11 -91.4(3) 5_558 .
O1 Ru1 P1 C11 -11.1(2) 5_558 .
O1 Ru1 P1 C11 31.8(5) . .
P1 Ru1 P1 C11 178.4(2) 5_558 .
C23 P1 C11 C12 -155.8(6) . .
C17 P1 C11 C12 95.3(6) . .
Ru1 P1 C11 C12 -25.9(6) . .
C23 P1 C11 C16 32.2(6) . .
C17 P1 C11 C16 -76.7(6) . .
Ru1 P1 C11 C16 162.1(5) . .
C16 C11 C12 C13 -1.4(11) . .
P1 C11 C12 C13 -173.6(6) . .
C11 C12 C13 C14 0.8(12) . .
C12 C13 C14 C15 0.0(13) . .
C13 C14 C15 C16 -0.1(14) . .
C14 C15 C16 C11 -0.6(13) . .
C12 C11 C16 C15 1.3(11) . .
P1 C11 C16 C15 173.6(7) . .
C23 P1 C17 C22 -31.4(7) . .
C11 P1 C17 C22 73.8(6) . .
Ru1 P1 C17 C22 -163.5(5) . .
C23 P1 C17 C18 156.8(5) . .
C11 P1 C17 C18 -97.9(6) . .
Ru1 P1 C17 C18 24.7(6) . .
C22 C17 C18 C19 2.5(10) . .
P1 C17 C18 C19 174.5(5) . .
C22 C17 C18 C3 -173.5(7) . .
P1 C17 C18 C3 -1.6(9) . .
N3 C3 C18 C19 171.9(7) . .
N3 C3 C18 C17 -11.9(11) . .
C17 C18 C19 C20 -2.1(11) . .
C3 C18 C19 C20 174.6(8) . .
C18 C19 C20 C21 1.3(14) . .
C19 C20 C21 C22 -0.9(16) . .
C20 C21 C22 C17 1.5(14) . .
C18 C17 C22 C21 -2.3(12) . .
P1 C17 C22 C21 -174.1(7) . .
C17 P1 C23 C28 -31.3(7) . .
C11 P1 C23 C28 -133.3(6) . .
Ru1 P1 C23 C28 98.3(6) . .
C17 P1 C23 C24 154.7(5) . .
C11 P1 C23 C24 52.8(6) . .
Ru1 P1 C23 C24 -75.7(5) . .
C28 C23 C24 C25 -1.4(10) . .
P1 C23 C24 C25 172.8(6) . .
C23 C24 C25 C26 1.3(12) . .
C24 C25 C26 C27 0.5(14) . .
C25 C26 C27 C28 -2.3(16) . .
C24 C23 C28 C27 -0.4(12) . .
P1 C23 C28 C27 -174.1(7) . .
C26 C27 C28 C23 2.2(14) . .
Cl2 C50 Cl1 Cl1 -125.4(50) . 4_648
Cl2 C50 Cl1 Cl1 137.0(36) 4_648 4_648
Cl1 C50 Cl1 Cl1 0.0 4_648 4_648
Cl2 C50 Cl2 Cl2 0.000(3) 4_648 4_648
Cl1 C50 Cl2 Cl2 -119.6(46) . 4_648
Cl1 C50 Cl2 Cl2 132.8(33) 4_648 4_648
