#------------------------------------------------------------------------------
#$Date: 2019-11-10 18:53:44 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/58/4515859.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_4515859
loop_
_publ_author_name
'Mondal, Sandip'
'Bera, Sachinath'
'Maity, Suvendu'
'Ghosh, Prasanta'
_publ_section_title
;
 Orthometalated N-(Benzophenoxazine)-o-aminophenol:
 Phenolato versus Phenoxyl States.
;
_journal_issue                   10
_journal_name_full               'ACS omega'
_journal_page_first              13323
_journal_page_last               13334
_journal_paper_doi               10.1021/acsomega.8b01983
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C59 H44 Cl3 N2 O2 P2 Ru'
_chemical_formula_weight         1082.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 121.360(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.173(9)
_cell_length_b                   18.901(6)
_cell_length_c                   23.601(12)
_cell_measurement_reflns_used    9174
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.85
_cell_volume                     10351(7)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52521
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.762
_diffrn_reflns_theta_min         2.380
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       prism
_exptl_crystal_F_000             4356
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   0.894
_exptl_transmission_factor_min   0.789
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.467
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9841
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.467
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.2589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.2238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6522
_reflns_number_total             9841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao8b01983_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4515859
_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           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru 0.25885(2) 0.75873(2) 0.25561(2) 0.03789(17) Uani 1 1 d . . .
P2 P 0.25349(6) 0.76322(6) 0.35457(6) 0.0375(3) Uani 1 1 d . . .
P1 P 0.26484(6) 0.76019(6) 0.15759(7) 0.0385(3) Uani 1 1 d . . .
Cl1 Cl 0.25446(6) 0.88202(7) 0.25107(7) 0.0558(4) Uani 1 1 d . . .
O1 O 0.17091(16) 0.73487(18) 0.1927(2) 0.0562(10) Uani 1 1 d . . .
O2 O 0.38895(15) 0.45077(17) 0.3378(2) 0.0616(11) Uani 1 1 d . . .
N1 N 0.26024(14) 0.64918(19) 0.25910(17) 0.0314(8) Uani 1 1 d . . .
C15 C 0.3456(2) 0.7396(2) 0.3115(2) 0.0390(11) Uani 1 1 d . . .
C16 C 0.3603(2) 0.6679(2) 0.3226(2) 0.0394(11) Uani 1 1 d . . .
N2 N 0.48115(18) 0.5453(2) 0.4077(2) 0.0541(12) Uani 1 1 d . . .
C7 C 0.3116(2) 0.6178(2) 0.2919(2) 0.0379(11) Uani 1 1 d . . .
C9 C 0.3789(2) 0.5224(2) 0.3349(3) 0.0457(12) Uani 1 1 d . . .
C10 C 0.4286(2) 0.5689(2) 0.3697(2) 0.0398(11) Uani 1 1 d . . .
C6 C 0.2051(2) 0.6193(2) 0.2264(3) 0.0455(12) Uani 1 1 d . . .
C22 C 0.4887(2) 0.4724(3) 0.4150(3) 0.0489(13) Uani 1 1 d . . .
C8 C 0.3249(2) 0.5447(3) 0.2985(3) 0.0496(13) Uani 1 1 d . . .
H8 H 0.2953 0.5119 0.2770 0.060 Uiso 1 1 calc R U .
C29 C 0.2127(2) 0.8169(3) 0.0884(3) 0.0457(12) Uani 1 1 d . . .
C12 C 0.4609(2) 0.6945(3) 0.3877(3) 0.0612(16) Uani 1 1 d . . .
H12 H 0.4992 0.6803 0.4137 0.073 Uiso 1 1 calc R U .
C17 C 0.4430(2) 0.4256(3) 0.3800(3) 0.0475(13) Uani 1 1 d . . .
C1 C 0.1602(2) 0.6688(3) 0.1908(3) 0.0499(13) Uani 1 1 d . . .
C47 C 0.1955(2) 0.8173(3) 0.3502(3) 0.0508(13) Uani 1 1 d . . .
C11 C 0.4173(2) 0.6443(2) 0.3605(2) 0.0424(11) Uani 1 1 d . . .
C13 C 0.4475(3) 0.7649(3) 0.3762(3) 0.0624(17) Uani 1 1 d . . .
H13 H 0.4771 0.7980 0.3943 0.075 Uiso 1 1 calc R U .
C53 C 0.2420(3) 0.6770(3) 0.3804(3) 0.0514(13) Uani 1 1 d . . .
C23 C 0.3321(2) 0.7915(3) 0.1659(3) 0.0562(14) Uani 1 1 d . . .
C41 C 0.3171(2) 0.7993(3) 0.4292(3) 0.0503(13) Uani 1 1 d . . .
C58 C 0.2848(3) 0.6249(3) 0.4029(3) 0.0542(14) Uani 1 1 d . . .
H58 H 0.3204 0.6363 0.4086 0.065 Uiso 1 1 calc R U .
C52 C 0.2009(3) 0.8495(3) 0.4056(3) 0.0608(15) Uani 1 1 d . . .
H52 H 0.2356 0.8470 0.4460 0.073 Uiso 1 1 calc R U .
C5 C 0.1908(3) 0.5493(3) 0.2283(4) 0.080(2) Uani 1 1 d . . .
H5 H 0.2199 0.5175 0.2551 0.096 Uiso 1 1 calc R U .
C51 C 0.1541(3) 0.8861(3) 0.4010(4) 0.077(2) Uani 1 1 d . . .
H51 H 0.1576 0.9072 0.4386 0.092 Uiso 1 1 calc R U .
C35 C 0.2494(3) 0.6726(3) 0.1183(3) 0.0551(14) Uani 1 1 d . . .
C32 C 0.1313(3) 0.8942(3) -0.0208(3) 0.075(2) Uani 1 1 d . . .
H32 H 0.1038 0.9191 -0.0579 0.090 Uiso 1 1 calc R U .
C18 C 0.4513(2) 0.3542(3) 0.3864(3) 0.0555(14) Uani 1 1 d . . .
H18 H 0.4204 0.3240 0.3612 0.067 Uiso 1 1 calc R U .
C40 C 0.2892(3) 0.6174(3) 0.1511(3) 0.0616(16) Uani 1 1 d . . .
H40 H 0.3246 0.6271 0.1891 0.074 Uiso 1 1 calc R U .
C34 C 0.1604(3) 0.8351(3) 0.0814(3) 0.0667(17) Uani 1 1 d . . .
H34 H 0.1526 0.8220 0.1139 0.080 Uiso 1 1 calc R U .
C14 C 0.3910(2) 0.7881(3) 0.3383(3) 0.0543(14) Uani 1 1 d . . .
H14 H 0.3833 0.8362 0.3307 0.065 Uiso 1 1 calc R U .
C19 C 0.5042(3) 0.3269(3) 0.4294(3) 0.0614(15) Uani 1 1 d . . .
H19 H 0.5094 0.2782 0.4341 0.074 Uiso 1 1 calc R U .
C57 C 0.2754(3) 0.5580(3) 0.4166(3) 0.0698(18) Uani 1 1 d . . .
H57 H 0.3043 0.5242 0.4307 0.084 Uiso 1 1 calc R U .
C42 C 0.3410(3) 0.7676(3) 0.4913(3) 0.0637(16) Uani 1 1 d . . .
H42 H 0.3251 0.7260 0.4961 0.076 Uiso 1 1 calc R U .
C46 C 0.3425(3) 0.8615(3) 0.4246(3) 0.0709(17) Uani 1 1 d . . .
H46 H 0.3275 0.8839 0.3838 0.085 Uiso 1 1 calc R U .
C39 C 0.2763(4) 0.5505(4) 0.1275(4) 0.080(2) Uani 1 1 d . . .
H39 H 0.3025 0.5143 0.1501 0.097 Uiso 1 1 calc R U .
C21 C 0.5432(2) 0.4436(3) 0.4587(3) 0.0648(16) Uani 1 1 d . . .
H21 H 0.5747 0.4734 0.4828 0.078 Uiso 1 1 calc R U .
C30 C 0.2239(3) 0.8401(3) 0.0411(3) 0.0666(16) Uani 1 1 d . . .
H30 H 0.2591 0.8298 0.0453 0.080 Uiso 1 1 calc R U .
C20 C 0.5503(3) 0.3719(3) 0.4660(3) 0.0714(18) Uani 1 1 d . . .
H20 H 0.5864 0.3532 0.4959 0.086 Uiso 1 1 calc R U .
C43 C 0.3881(3) 0.7979(4) 0.5457(3) 0.083(2) Uani 1 1 d . . .
H43 H 0.4035 0.7765 0.5870 0.100 Uiso 1 1 calc R U .
C54 C 0.1905(3) 0.6578(3) 0.3733(4) 0.076(2) Uani 1 1 d . . .
H54 H 0.1610 0.6909 0.3588 0.092 Uiso 1 1 calc R U .
C56 C 0.2249(4) 0.5404(3) 0.4099(4) 0.089(2) Uani 1 1 d . . .
H56 H 0.2192 0.4949 0.4204 0.107 Uiso 1 1 calc R U .
C31 C 0.1830(3) 0.8788(4) -0.0129(3) 0.079(2) Uani 1 1 d . . .
H31 H 0.1914 0.8946 -0.0443 0.095 Uiso 1 1 calc R U .
C48 C 0.1441(3) 0.8232(5) 0.2912(3) 0.094(3) Uani 1 1 d . . .
H48 H 0.1401 0.8028 0.2531 0.112 Uiso 1 1 calc R U .
C2 C 0.1033(3) 0.6423(3) 0.1534(4) 0.075(2) Uani 1 1 d . . .
H2 H 0.0731 0.6734 0.1282 0.090 Uiso 1 1 calc R U .
C33 C 0.1199(3) 0.8726(4) 0.0263(3) 0.076(2) Uani 1 1 d . . .
H33 H 0.0845 0.8832 0.0214 0.091 Uiso 1 1 calc R U .
C28 C 0.3630(3) 0.7528(3) 0.1452(4) 0.080(2) Uani 1 1 d . . .
H28 H 0.3515 0.7071 0.1293 0.095 Uiso 1 1 calc R U .
C50 C 0.1038(3) 0.8907(4) 0.3423(4) 0.088(2) Uani 1 1 d . . .
H50 H 0.0730 0.9155 0.3394 0.106 Uiso 1 1 calc R U .
C4 C 0.1353(3) 0.5258(3) 0.1919(5) 0.103(3) Uani 1 1 d . . .
H4 H 0.1267 0.4783 0.1929 0.124 Uiso 1 1 calc R U .
C45 C 0.3895(4) 0.8896(4) 0.4798(4) 0.091(2) Uani 1 1 d . . .
H45 H 0.4058 0.9311 0.4757 0.109 Uiso 1 1 calc R U .
C36 C 0.1982(3) 0.6578(4) 0.0612(4) 0.080(2) Uani 1 1 d . . .
H36 H 0.1718 0.6937 0.0384 0.097 Uiso 1 1 calc R U .
C44 C 0.4126(3) 0.8589(5) 0.5399(4) 0.090(2) Uani 1 1 d . . .
H44 H 0.4445 0.8786 0.5768 0.108 Uiso 1 1 calc R U .
C55 C 0.1818(4) 0.5891(4) 0.3876(5) 0.099(3) Uani 1 1 d . . .
H55 H 0.1464 0.5764 0.3820 0.119 Uiso 1 1 calc R U .
C38 C 0.2257(5) 0.5356(4) 0.0715(5) 0.101(3) Uani 1 1 d . . .
H38 H 0.2176 0.4893 0.0559 0.122 Uiso 1 1 calc R U .
C24 C 0.3501(3) 0.8581(4) 0.1894(4) 0.079(2) Uani 1 1 d . . .
H24 H 0.3295 0.8849 0.2031 0.095 Uiso 1 1 calc R U .
C49 C 0.0981(4) 0.8595(5) 0.2875(4) 0.117(3) Uani 1 1 d . . .
H49 H 0.0632 0.8623 0.2473 0.140 Uiso 1 1 calc R U .
C27 C 0.4105(4) 0.7814(5) 0.1478(5) 0.114(3) Uani 1 1 d . . .
H27 H 0.4305 0.7554 0.1328 0.137 Uiso 1 1 calc R U .
C3 C 0.0921(3) 0.5734(3) 0.1535(4) 0.093(3) Uani 1 1 d . . .
H3 H 0.0544 0.5573 0.1273 0.112 Uiso 1 1 calc R U .
C26 C 0.4287(4) 0.8489(6) 0.1729(5) 0.112(3) Uani 1 1 d . . .
H26 H 0.4614 0.8680 0.1757 0.134 Uiso 1 1 calc R U .
C25 C 0.3989(4) 0.8866(5) 0.1932(4) 0.106(3) Uani 1 1 d . . .
H25 H 0.4109 0.9320 0.2099 0.127 Uiso 1 1 calc R U .
C37 C 0.1858(4) 0.5883(4) 0.0373(4) 0.103(3) Uani 1 1 d . . .
H37 H 0.1511 0.5777 -0.0013 0.123 Uiso 1 1 calc R U .
Cl2 Cl 0.06018(15) 0.0665(3) 0.2811(2) 0.1997(17) Uani 1 1 d . . .
C59 C 0.0000 0.1145(9) 0.2500 0.279(17) Uani 1 2 d S T P
H59A H 0.0028 0.1448 0.2848 0.335 Uiso 0.5 1 calc R U P
H59B H -0.0028 0.1448 0.2152 0.335 Uiso 0.5 1 calc R U P
Cl3 Cl 0.5000 0.8004(7) 0.7500 0.405(7) Uani 1 2 d DS T P
Cl4 Cl 0.5000 0.9440(5) 0.7500 0.406(7) Uani 1 2 d DS T P
C60 C 0.5264(11) 0.8718(10) 0.7442(13) 1.54(6) Uani 0.5 1 d D . P
H60 H 0.4994 0.8718 0.6961 1.852 Uiso 1 1 calc R U .
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
C15 Ru1 N1 78.87(16) . .
C15 Ru1 O1 157.09(16) . .
N1 Ru1 O1 78.72(13) . .
C15 Ru1 Cl1 102.71(13) . .
N1 Ru1 Cl1 178.28(10) . .
O1 Ru1 Cl1 99.76(10) . .
C15 Ru1 P1 89.46(15) . .
N1 Ru1 P1 92.33(10) . .
O1 Ru1 P1 86.78(12) . .
Cl1 Ru1 P1 88.38(4) . .
C15 Ru1 P2 90.65(14) . .
N1 Ru1 P2 90.33(10) . .
O1 Ru1 P2 94.15(12) . .
Cl1 Ru1 P2 88.96(4) . .
P1 Ru1 P2 177.30(4) . .
C53 P2 C47 103.0(3) . .
C53 P2 C41 104.5(3) . .
C47 P2 C41 101.5(2) . .
C53 P2 Ru1 113.51(18) . .
C47 P2 Ru1 116.56(18) . .
C41 P2 Ru1 116.01(19) . .
C23 P1 C35 107.4(3) . .
C23 P1 C29 99.8(2) . .
C35 P1 C29 101.9(3) . .
C23 P1 Ru1 117.66(19) . .
C35 P1 Ru1 111.36(18) . .
C29 P1 Ru1 116.96(17) . .
C1 O1 Ru1 112.9(3) . .
C17 O2 C9 119.4(4) . .
C7 N1 C6 129.7(4) . .
C7 N1 Ru1 117.4(3) . .
C6 N1 Ru1 112.9(3) . .
C14 C15 C16 116.8(5) . .
C14 C15 Ru1 128.8(4) . .
C16 C15 Ru1 114.4(3) . .
C11 C16 C15 122.8(4) . .
C11 C16 C7 121.5(4) . .
C15 C16 C7 115.7(4) . .
C10 N2 C22 117.4(4) . .
N1 C7 C8 128.9(4) . .
N1 C7 C16 113.7(4) . .
C8 C7 C16 117.4(4) . .
C8 C9 O2 117.9(4) . .
C8 C9 C10 124.3(4) . .
O2 C9 C10 117.7(4) . .
N2 C10 C11 120.5(4) . .
N2 C10 C9 122.9(4) . .
C11 C10 C9 116.6(4) . .
C5 C6 N1 127.3(5) . .
C5 C6 C1 118.8(5) . .
N1 C6 C1 113.9(4) . .
N2 C22 C17 121.9(4) . .
N2 C22 C21 120.6(5) . .
C17 C22 C21 117.6(5) . .
C9 C8 C7 120.9(5) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C30 C29 C34 118.1(5) . .
C30 C29 P1 120.9(4) . .
C34 C29 P1 121.0(4) . .
C13 C12 C11 119.9(5) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
O2 C17 C18 118.7(5) . .
O2 C17 C22 120.0(4) . .
C18 C17 C22 121.3(5) . .
O1 C1 C2 121.6(5) . .
O1 C1 C6 121.0(5) . .
C2 C1 C6 117.4(5) . .
C48 C47 C52 118.5(5) . .
C48 C47 P2 119.5(5) . .
C52 C47 P2 121.9(4) . .
C12 C11 C16 118.2(5) . .
C12 C11 C10 122.7(4) . .
C16 C11 C10 119.1(4) . .
C12 C13 C14 121.8(5) . .
C12 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C54 C53 C58 117.0(5) . .
C54 C53 P2 122.5(5) . .
C58 C53 P2 120.2(4) . .
C24 C23 C28 118.5(6) . .
C24 C23 P1 118.1(5) . .
C28 C23 P1 123.3(5) . .
C42 C41 C46 117.8(6) . .
C42 C41 P2 122.6(5) . .
C46 C41 P2 119.6(5) . .
C57 C58 C53 121.5(6) . .
C57 C58 H58 119.3 . .
C53 C58 H58 119.3 . .
C47 C52 C51 120.1(6) . .
C47 C52 H52 119.9 . .
C51 C52 H52 119.9 . .
C4 C5 C6 121.7(6) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C50 C51 C52 120.2(6) . .
C50 C51 H51 119.9 . .
C52 C51 H51 119.9 . .
C36 C35 C40 119.0(6) . .
C36 C35 P1 122.0(5) . .
C40 C35 P1 118.8(5) . .
C31 C32 C33 119.0(6) . .
C31 C32 H32 120.5 . .
C33 C32 H32 120.5 . .
C19 C18 C17 120.6(5) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C39 C40 C35 120.4(7) . .
C39 C40 H40 119.8 . .
C35 C40 H40 119.8 . .
C33 C34 C29 120.2(6) . .
C33 C34 H34 119.9 . .
C29 C34 H34 119.9 . .
C13 C14 C15 120.4(5) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C18 C19 C20 119.7(5) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C56 C57 C58 120.7(7) . .
C56 C57 H57 119.7 . .
C58 C57 H57 119.7 . .
C43 C42 C41 119.9(7) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C45 C46 C41 120.4(7) . .
C45 C46 H46 119.8 . .
C41 C46 H46 119.8 . .
C38 C39 C40 120.8(7) . .
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 . .
C20 C21 C22 120.3(6) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C29 C30 C31 120.5(6) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C21 C20 C19 120.5(5) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C44 C43 C42 121.3(7) . .
C44 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
C53 C54 C55 120.6(6) . .
C53 C54 H54 119.7 . .
C55 C54 H54 119.7 . .
C57 C56 C55 120.0(7) . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C32 C31 C30 121.2(6) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C47 C48 C49 120.7(7) . .
C47 C48 H48 119.6 . .
C49 C48 H48 119.6 . .
C3 C2 C1 121.4(6) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C32 C33 C34 120.9(7) . .
C32 C33 H33 119.6 . .
C34 C33 H33 119.6 . .
C27 C28 C23 120.6(7) . .
C27 C28 H28 119.7 . .
C23 C28 H28 119.7 . .
C51 C50 C49 120.2(6) . .
C51 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C5 C4 C3 119.1(6) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C44 C45 C46 121.8(8) . .
C44 C45 H45 119.1 . .
C46 C45 H45 119.1 . .
C35 C36 C37 119.8(7) . .
C35 C36 H36 120.1 . .
C37 C36 H36 120.1 . .
C45 C44 C43 118.8(7) . .
C45 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
C56 C55 C54 120.3(7) . .
C56 C55 H55 119.9 . .
C54 C55 H55 119.9 . .
C39 C38 C37 120.7(7) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C23 C24 C25 121.0(7) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C50 C49 C48 120.3(8) . .
C50 C49 H49 119.9 . .
C48 C49 H49 119.9 . .
C28 C27 C26 120.0(8) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C2 C3 C4 121.2(6) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C25 C26 C27 119.7(7) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C26 C25 C24 120.2(8) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C38 C37 C36 119.4(8) . .
C38 C37 H37 120.3 . .
C36 C37 H37 120.3 . .
Cl2 C59 Cl2 114.1(10) 2 .
Cl2 C59 H59A 108.7 2 .
Cl2 C59 H59A 108.7 . .
Cl2 C59 H59B 108.7 2 .
Cl2 C59 H59B 108.7 . .
H59A C59 H59B 107.6 . .
C60 Cl3 C60 61.1(11) . 2_656
C60 Cl4 C60 60.5(14) . 2_656
Cl3 C60 Cl4 119.2(11) . .
Cl3 C60 C60 59.5(6) . 2_656
Cl4 C60 C60 59.7(7) . 2_656
Cl3 C60 H60 90.0 . .
Cl4 C60 H60 90.0 . .
C60 C60 H60 90.1 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C15 2.046(5) .
Ru1 N1 2.072(4) .
Ru1 O1 2.104(4) .
Ru1 Cl1 2.3331(15) .
Ru1 P1 2.4022(18) .
Ru1 P2 2.4159(17) .
P2 C53 1.824(5) .
P2 C47 1.835(5) .
P2 C41 1.840(5) .
P1 C23 1.832(6) .
P1 C35 1.836(5) .
P1 C29 1.848(5) .
O1 C1 1.278(6) .
O2 C17 1.362(6) .
O2 C9 1.376(6) .
N1 C7 1.332(6) .
N1 C6 1.399(6) .
C15 C14 1.397(7) .
C15 C16 1.400(6) .
C16 C11 1.399(7) .
C16 C7 1.474(6) .
N2 C10 1.307(6) .
N2 C22 1.390(6) .
C7 C8 1.416(6) .
C9 C8 1.327(7) .
C9 C10 1.454(7) .
C10 C11 1.450(6) .
C6 C5 1.385(7) .
C6 C1 1.416(7) .
C22 C17 1.394(7) .
C22 C21 1.401(7) .
C8 H8 0.9300 .
C29 C30 1.371(8) .
C29 C34 1.386(8) .
C12 C13 1.370(7) .
C12 C11 1.386(7) .
C12 H12 0.9300 .
C17 C18 1.362(7) .
C1 C2 1.413(8) .
C47 C48 1.371(8) .
C47 C52 1.379(8) .
C13 C14 1.385(8) .
C13 H13 0.9300 .
C53 C54 1.370(8) .
C53 C58 1.398(7) .
C23 C24 1.359(8) .
C23 C28 1.381(8) .
C41 C42 1.393(8) .
C41 C46 1.395(8) .
C58 C57 1.362(8) .
C58 H58 0.9300 .
C52 C51 1.401(8) .
C52 H52 0.9300 .
C5 C4 1.365(8) .
C5 H5 0.9300 .
C51 C50 1.351(10) .
C51 H51 0.9300 .
C35 C36 1.371(9) .
C35 C40 1.410(8) .
C32 C31 1.351(10) .
C32 C33 1.362(9) .
C32 H32 0.9300 .
C18 C19 1.359(8) .
C18 H18 0.9300 .
C40 C39 1.353(8) .
C40 H40 0.9300 .
C34 C33 1.384(8) .
C34 H34 0.9300 .
C14 H14 0.9300 .
C19 C20 1.382(8) .
C19 H19 0.9300 .
C57 C56 1.339(10) .
C57 H57 0.9300 .
C42 C43 1.380(9) .
C42 H42 0.9300 .
C46 C45 1.371(10) .
C46 H46 0.9300 .
C39 C38 1.351(11) .
C39 H39 0.9300 .
C21 C20 1.368(8) .
C21 H21 0.9300 .
C30 C31 1.386(9) .
C30 H30 0.9300 .
C20 H20 0.9300 .
C43 C44 1.373(11) .
C43 H43 0.9300 .
C54 C55 1.393(9) .
C54 H54 0.9300 .
C56 C55 1.361(11) .
C56 H56 0.9300 .
C31 H31 0.9300 .
C48 C49 1.390(9) .
C48 H48 0.9300 .
C2 C3 1.338(9) .
C2 H2 0.9300 .
C33 H33 0.9300 .
C28 C27 1.368(10) .
C28 H28 0.9300 .
C50 C49 1.354(11) .
C50 H50 0.9300 .
C4 C3 1.379(9) .
C4 H4 0.9300 .
C45 C44 1.349(11) .
C45 H45 0.9300 .
C36 C37 1.400(10) .
C36 H36 0.9300 .
C44 H44 0.9300 .
C55 H55 0.9300 .
C38 C37 1.381(12) .
C38 H38 0.9300 .
C24 C25 1.390(10) .
C24 H24 0.9300 .
C49 H49 0.9300 .
C27 C26 1.386(12) .
C27 H27 0.9300 .
C3 H3 0.9300 .
C26 C25 1.339(12) .
C26 H26 0.9300 .
C25 H25 0.9300 .
C37 H37 0.9300 .
Cl2 C59 1.670(9) .
C59 Cl2 1.670(10) 2
C59 H59A 0.9700 .
C59 H59B 0.9700 .
Cl3 C60 1.568(18) .
Cl3 C60 1.568(18) 2_656
Cl4 C60 1.580(15) .
Cl4 C60 1.581(15) 2_656
C60 C60 1.59(3) 2_656
C60 H60 0.9800 .
