#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314620.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_4314620
loop_
_publ_author_name
'Jing-Lin Chen'
'Yun Chi'
'Kellen Chen'
'Yi-Ming Cheng'
'Min-Wen Chung'
'Ya-Chien Yu'
'Gene-Hsiang Lee'
'Pi-Tai Chou'
'Ching-Fong Shu'
_publ_section_title
;
 New Series of Ruthenium(II) and Osmium(II) Complexes Showing Solid-State
 Phosphorescence in Far-Visible and Near-Infrared
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              823
_journal_page_last               832
_journal_paper_doi               10.1021/ic900586e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C32.75 H31 Cl6 F6 N8 O1.75 Ru'
_chemical_formula_weight         992.43
_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                 104.4235(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.6428(2)
_cell_length_b                   27.0851(4)
_cell_length_c                   19.3011(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     8426.17(18)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36024
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            res
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3980
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.379
_refine_diff_density_min         -1.788
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         14841
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1960P)²+35.7260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2875
_refine_ls_wR_factor_ref         0.3197
_reflns_number_gt                9787
_reflns_number_total             14841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900586e_si_002_1.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 
;
_cod_original_cell_volume        8426.16(18)
_cod_database_code               4314620
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 1.15334(4) 0.18449(3) 1.29090(3) 0.0389(2) Uani 1 1 d . . .
Cl1 Cl 0.98058(16) 0.22112(13) 1.44710(14) 0.0761(9) Uani 1 1 d . . .
Cl2 Cl 1.33100(15) 0.22248(10) 1.13941(13) 0.0582(6) Uani 1 1 d . . .
N1 N 1.2431(5) 0.1321(3) 1.3009(4) 0.0454(17) Uani 1 1 d . . .
N2 N 1.1577(5) 0.1768(3) 1.1863(4) 0.0464(18) Uani 1 1 d . . .
N3 N 1.0605(4) 0.2365(3) 1.2632(4) 0.0441(17) Uani 1 1 d . . .
N4 N 1.0079(5) 0.2527(3) 1.3028(5) 0.057(2) Uani 1 1 d . . .
H4 H 1.0088 0.2433 1.3466 0.069 Uiso 1 1 calc R . .
N5 N 1.0709(4) 0.1274(3) 1.2823(4) 0.0439(17) Uani 1 1 d . . .
N6 N 1.1488(4) 0.1765(3) 1.3959(3) 0.0406(16) Uani 1 1 d . . .
N7 N 1.2409(4) 0.2396(3) 1.3178(4) 0.0419(16) Uani 1 1 d . . .
N8 N 1.2932(4) 0.2573(3) 1.2791(4) 0.0456(17) Uani 1 1 d . . .
H8 H 1.2954 0.2468 1.2365 0.055 Uiso 1 1 calc R . .
C1 C 1.2933(6) 0.1143(3) 1.3625(5) 0.049(2) Uani 1 1 d . . .
H1 H 1.2892 0.1285 1.4066 0.059 Uiso 1 1 calc R . .
C2 C 1.3492(7) 0.0772(4) 1.3643(6) 0.069(3) Uani 1 1 d . . .
H2 H 1.3817 0.0652 1.4087 0.083 Uiso 1 1 calc R . .
C3 C 1.3578(8) 0.0570(5) 1.3003(6) 0.073(3) Uani 1 1 d . . .
H3 H 1.3980 0.0322 1.3000 0.088 Uiso 1 1 calc R . .
C4 C 1.3059(7) 0.0741(4) 1.2365(6) 0.067(3) Uani 1 1 d . . .
H4A H 1.3087 0.0599 1.1921 0.080 Uiso 1 1 calc R . .
C5 C 1.2515(6) 0.1113(4) 1.2382(5) 0.051(2) Uani 1 1 d . . .
C6 C 1.1970(6) 0.1349(4) 1.1732(5) 0.051(2) Uani 1 1 d . . .
C7 C 1.1894(8) 0.1167(4) 1.1064(5) 0.067(3) Uani 1 1 d . . .
H7 H 1.2168 0.0872 1.0986 0.080 Uiso 1 1 calc R . .
C8 C 1.1386(9) 0.1436(4) 1.0486(6) 0.078(4) Uani 1 1 d . . .
H8A H 1.1280 0.1308 1.0014 0.094 Uiso 1 1 calc R . .
C9 C 1.1062(8) 0.1864(4) 1.0604(6) 0.069(3) Uani 1 1 d . . .
H9 H 1.0768 0.2058 1.0212 0.083 Uiso 1 1 calc R . .
C10 C 1.1150(7) 0.2031(4) 1.1306(5) 0.054(2) Uani 1 1 d . . .
C11 C 1.0851(7) 0.2544(4) 1.1459(5) 0.061(3) Uani 1 1 d . . .
H11A H 1.1344 0.2760 1.1599 0.073 Uiso 1 1 calc R . .
H11B H 1.0502 0.2675 1.1004 0.073 Uiso 1 1 calc R . .
C12 C 1.0377(6) 0.2597(4) 1.2008(5) 0.053(2) Uani 1 1 d . . .
C13 C 0.9720(7) 0.2908(4) 1.2001(7) 0.071(3) Uani 1 1 d . . .
H13 H 0.9447 0.3118 1.1620 0.086 Uiso 1 1 calc R . .
C14 C 0.9541(7) 0.2858(4) 1.2631(8) 0.070(3) Uani 1 1 d . . .
C15 C 0.8923(9) 0.3115(6) 1.2952(11) 0.101(5) Uani 1 1 d . . .
C16 C 1.0250(6) 0.1065(4) 1.2216(5) 0.050(2) Uani 1 1 d . . .
H16 H 1.0257 0.1211 1.1770 0.060 Uiso 1 1 calc R . .
C17 C 0.9782(7) 0.0656(4) 1.2216(6) 0.063(3) Uani 1 1 d . . .
H17 H 0.9459 0.0525 1.1778 0.076 Uiso 1 1 calc R . .
C18 C 0.9775(8) 0.0432(4) 1.2850(7) 0.075(3) Uani 1 1 d . . .
H18 H 0.9454 0.0143 1.2856 0.090 Uiso 1 1 calc R . .
C19 C 1.0247(7) 0.0635(4) 1.3491(6) 0.062(3) Uani 1 1 d . . .
H19 H 1.0255 0.0485 1.3938 0.074 Uiso 1 1 calc R . .
C20 C 1.0700(6) 0.1058(3) 1.3456(5) 0.046(2) Uani 1 1 d . . .
C21 C 1.1163(5) 0.1331(3) 1.4102(5) 0.043(2) Uani 1 1 d . . .
C22 C 1.1250(6) 0.1167(4) 1.4791(5) 0.054(2) Uani 1 1 d . . .
H22 H 1.1024 0.0858 1.4879 0.065 Uiso 1 1 calc R . .
C23 C 1.1660(7) 0.1452(4) 1.5341(5) 0.059(3) Uani 1 1 d . . .
H23 H 1.1735 0.1339 1.5819 0.071 Uiso 1 1 calc R . .
C24 C 1.1975(6) 0.1910(4) 1.5211(5) 0.053(2) Uani 1 1 d . . .
H24 H 1.2260 0.2112 1.5596 0.063 Uiso 1 1 calc R . .
C25 C 1.1864(6) 0.2064(3) 1.4506(4) 0.044(2) Uani 1 1 d . . .
C26 C 1.2090(6) 0.2574(3) 1.4339(5) 0.050(2) Uani 1 1 d . . .
H26A H 1.2417 0.2723 1.4790 0.060 Uiso 1 1 calc R . .
H26B H 1.1569 0.2766 1.4189 0.060 Uiso 1 1 calc R . .
C27 C 1.2566(5) 0.2649(3) 1.3786(5) 0.045(2) Uani 1 1 d . . .
C28 C 1.3204(6) 0.3001(4) 1.3784(6) 0.056(2) Uani 1 1 d . . .
H28 H 1.3432 0.3234 1.4147 0.067 Uiso 1 1 calc R . .
C29 C 1.3413(6) 0.2935(4) 1.3167(6) 0.053(2) Uani 1 1 d . . .
C30 C 1.4018(7) 0.3206(4) 1.2884(7) 0.068(3) Uani 1 1 d . . .
F1 F 0.9262(7) 0.3362(4) 1.3543(8) 0.144(4) Uani 1 1 d . . .
F2 F 0.8362(5) 0.2802(4) 1.3100(5) 0.118(3) Uani 1 1 d . . .
F3 F 0.8507(7) 0.3436(4) 1.2479(8) 0.171(6) Uani 1 1 d . . .
F4 F 1.4323(5) 0.3588(3) 1.3299(5) 0.101(3) Uani 1 1 d . . .
F5 F 1.4659(5) 0.2937(3) 1.2809(5) 0.105(3) Uani 1 1 d . . .
F6 F 1.3694(5) 0.3373(3) 1.2222(5) 0.100(2) Uani 1 1 d . . .
Ru2 Ru 0.64529(5) 0.47175(3) 0.75767(4) 0.0421(2) Uani 1 1 d . . .
Cl3 Cl 0.9017(2) 0.54548(13) 0.88228(18) 0.0899(10) Uani 1 1 d . . .
Cl4 Cl 0.38060(17) 0.47090(11) 0.59198(13) 0.0658(7) Uani 1 1 d . . .
N9 N 0.5781(5) 0.4156(3) 0.7887(4) 0.0471(18) Uani 1 1 d . . .
N10 N 0.5857(5) 0.4433(3) 0.6603(4) 0.0482(18) Uani 1 1 d . . .
N11 N 0.7066(5) 0.5230(3) 0.7095(4) 0.0464(18) Uani 1 1 d . . .
N12 N 0.7759(5) 0.5486(3) 0.7392(4) 0.0453(17) Uani 1 1 d . . .
H12 H 0.8042 0.5468 0.7842 0.054 Uiso 1 1 calc R . .
N13 N 0.7399(5) 0.4215(3) 0.7694(4) 0.0459(18) Uani 1 1 d . . .
N14 N 0.7104(5) 0.4863(3) 0.8607(4) 0.0478(18) Uani 1 1 d . . .
N15 N 0.5558(5) 0.5235(3) 0.7631(4) 0.0489(19) Uani 1 1 d . . .
N16 N 0.4807(5) 0.5299(3) 0.7193(4) 0.0526(19) Uani 1 1 d . . .
H16A H 0.4595 0.5119 0.6810 0.063 Uiso 1 1 calc R . .
C31 C 0.5715(6) 0.4065(4) 0.8546(5) 0.055(2) Uani 1 1 d . . .
H31 H 0.5961 0.4288 0.8919 0.066 Uiso 1 1 calc R . .
C32 C 0.5294(7) 0.3654(4) 0.8707(6) 0.069(3) Uani 1 1 d . . .
H32 H 0.5270 0.3589 0.9185 0.083 Uiso 1 1 calc R . .
C33 C 0.4912(8) 0.3338(4) 0.8156(7) 0.078(3) Uani 1 1 d . . .
H33 H 0.4603 0.3062 0.8248 0.094 Uiso 1 1 calc R . .
C34 C 0.4986(7) 0.3432(4) 0.7488(6) 0.064(3) Uani 1 1 d . . .
H34 H 0.4730 0.3220 0.7104 0.077 Uiso 1 1 calc R . .
C35 C 0.5436(6) 0.3838(3) 0.7362(5) 0.053(2) Uani 1 1 d . . .
C36 C 0.5538(6) 0.3977(4) 0.6644(5) 0.056(2) Uani 1 1 d . . .
C37 C 0.5326(7) 0.3676(4) 0.6028(6) 0.069(3) Uani 1 1 d . . .
H37 H 0.5113 0.3353 0.6055 0.082 Uiso 1 1 calc R . .
C38 C 0.5429(8) 0.3848(5) 0.5399(6) 0.079(4) Uani 1 1 d . . .
H38 H 0.5322 0.3639 0.4992 0.095 Uiso 1 1 calc R . .
C39 C 0.5685(7) 0.4324(4) 0.5345(6) 0.067(3) Uani 1 1 d . . .
H39 H 0.5723 0.4451 0.4895 0.080 Uiso 1 1 calc R . .
C40 C 0.5891(6) 0.4622(4) 0.5958(5) 0.053(2) Uani 1 1 d . . .
C41 C 0.6068(7) 0.5155(4) 0.5907(5) 0.060(3) Uani 1 1 d . . .
H41A H 0.5584 0.5341 0.5982 0.072 Uiso 1 1 calc R . .
H41B H 0.6104 0.5222 0.5412 0.072 Uiso 1 1 calc R . .
C42 C 0.6834(6) 0.5362(3) 0.6408(5) 0.050(2) Uani 1 1 d . . .
C43 C 0.7377(6) 0.5716(4) 0.6261(5) 0.054(2) Uani 1 1 d . . .
H43 H 0.7348 0.5879 0.5819 0.064 Uiso 1 1 calc R . .
C44 C 0.7950(6) 0.5776(4) 0.6883(5) 0.055(2) Uani 1 1 d . . .
C45 C 0.8666(7) 0.6131(4) 0.7057(6) 0.064(3) Uani 1 1 d . . .
C46 C 0.7565(7) 0.3925(4) 0.7183(5) 0.055(2) Uani 1 1 d . . .
H46 H 0.7267 0.3974 0.6700 0.066 Uiso 1 1 calc R . .
C47 C 0.8153(7) 0.3557(4) 0.7339(6) 0.072(3) Uani 1 1 d . . .
H47 H 0.8259 0.3358 0.6966 0.086 Uiso 1 1 calc R . .
C48 C 0.8583(7) 0.3479(5) 0.8025(6) 0.074(3) Uani 1 1 d . . .
H48 H 0.8984 0.3223 0.8138 0.089 Uiso 1 1 calc R . .
C49 C 0.8430(7) 0.3772(4) 0.8551(6) 0.067(3) Uani 1 1 d . . .
H49 H 0.8720 0.3720 0.9036 0.080 Uiso 1 1 calc R . .
C50 C 0.7846(6) 0.4148(4) 0.8372(5) 0.052(2) Uani 1 1 d . . .
C51 C 0.7654(6) 0.4510(4) 0.8888(5) 0.054(2) Uani 1 1 d . . .
C52 C 0.8068(7) 0.4499(4) 0.9627(5) 0.066(3) Uani 1 1 d . . .
H52 H 0.8466 0.4250 0.9813 0.079 Uiso 1 1 calc R . .
C53 C 0.7878(9) 0.4857(5) 1.0067(6) 0.082(4) Uani 1 1 d . . .
H53 H 0.8128 0.4854 1.0566 0.099 Uiso 1 1 calc R . .
C54 C 0.7312(9) 0.5224(5) 0.9766(6) 0.084(4) Uani 1 1 d . . .
H54 H 0.7171 0.5472 1.0063 0.101 Uiso 1 1 calc R . .
C55 C 0.6952(7) 0.5229(4) 0.9031(6) 0.062(3) Uani 1 1 d . . .
C56 C 0.6452(8) 0.5667(4) 0.8686(6) 0.076(3) Uani 1 1 d . . .
H56A H 0.6808 0.5865 0.8452 0.091 Uiso 1 1 calc R . .
H56B H 0.6334 0.5873 0.9073 0.091 Uiso 1 1 calc R . .
C57 C 0.5635(7) 0.5579(4) 0.8140(6) 0.058(3) Uani 1 1 d . . .
C58 C 0.4921(8) 0.5857(4) 0.8013(7) 0.067(3) Uani 1 1 d . . .
H58 H 0.4813 0.6124 0.8296 0.080 Uiso 1 1 calc R . .
C59 C 0.4415(6) 0.5684(4) 0.7427(6) 0.057(3) Uani 1 1 d . . .
C60 C 0.3563(9) 0.5841(6) 0.7016(9) 0.093(4) Uani 1 1 d . . .
F7 F 0.9388(4) 0.5891(3) 0.7292(4) 0.084(2) Uani 1 1 d . . .
F8 F 0.8601(5) 0.6445(3) 0.7569(4) 0.094(2) Uani 1 1 d . . .
F9 F 0.8712(4) 0.6385(3) 0.6492(4) 0.089(2) Uani 1 1 d . . .
F10 F 0.3547(5) 0.5967(3) 0.6333(6) 0.116(3) Uani 1 1 d . . .
F11 F 0.3366(5) 0.6254(4) 0.7307(6) 0.127(3) Uani 1 1 d . . .
F12 F 0.2989(4) 0.5519(3) 0.6974(5) 0.112(3) Uani 1 1 d . . .
O1 O 1.0000 0.5000 1.0000 0.130(6) Uani 1 2 d S . .
H1A H 1.0519 0.4760 1.0056 0.195 Uiso 0.50 1 d PR . .
H1B H 0.9562 0.4919 0.9647 0.195 Uiso 0.50 1 d PR . .
O2 O 1.3355(5) 0.1373(3) 1.0238(4) 0.082(2) Uani 1 1 d . . .
H2A H 1.3457 0.1114 1.0442 0.123 Uiso 1 1 d R . .
H2B H 1.3611 0.1625 1.0442 0.123 Uiso 1 1 d R . .
C61 C 0.4550(16) 0.2270(6) 0.5406(13) 0.099(9) Uiso 0.50 1 d PD A 1
H1SA H 0.4059 0.2488 0.5329 0.119 Uiso 0.50 1 calc PR A 1
H1SB H 0.4835 0.2281 0.5921 0.119 Uiso 0.50 1 calc PR A 1
Cl5 Cl 0.4224(4) 0.1685(2) 0.5191(3) 0.0739(17) Uani 0.50 1 d PD A 1
Cl6 Cl 0.5196(4) 0.2493(2) 0.4934(4) 0.0769(16) Uani 0.50 1 d PD A 1
C62 C 0.5780(12) 0.2264(8) 0.6507(12) 0.072(6) Uiso 0.50 1 d PD B 2
H62A H 0.5290 0.2252 0.6701 0.108 Uiso 0.50 1 calc PR B 2
H62B H 0.5984 0.1928 0.6469 0.108 Uiso 0.50 1 calc PR B 2
H62C H 0.5633 0.2417 0.6031 0.108 Uiso 0.50 1 calc PR B 2
O3 O 0.6439(10) 0.2561(6) 0.6990(10) 0.095(6) Uani 0.50 1 d PD B 2
H3A H 0.6343 0.2578 0.7396 0.143 Uiso 0.50 1 calc PR B 2
C63 C 1.1847(12) -0.0259(7) 1.0049(7) 0.172(9) Uiso 1 1 d D . .
H63A H 1.2334 -0.0081 1.0342 0.207 Uiso 1 1 calc R . .
H63B H 1.1634 -0.0485 1.0365 0.207 Uiso 1 1 calc R . .
Cl7 Cl 1.2120(4) -0.0582(3) 0.9396(4) 0.200(3) Uani 1 1 d D . .
Cl8 Cl 1.1095(4) 0.0152(3) 0.9651(4) 0.180(3) Uani 1 1 d D . .
C64 C 1.122(2) -0.0367(8) 1.2286(7) 0.261(17) Uiso 1 1 d D . .
H64A H 1.1513 -0.0684 1.2263 0.313 Uiso 1 1 calc R . .
H64B H 1.0679 -0.0444 1.2379 0.313 Uiso 1 1 calc R . .
Cl9 Cl 1.1064(7) -0.0078(4) 1.1472(7) 0.272(5) Uiso 1 1 d D . .
Cl10 Cl 1.1799(4) -0.0025(3) 1.2991(4) 0.178(2) Uiso 1 1 d D . .
C65 C 0.901(3) 0.1596(13) 0.9974(9) 0.22(2) Uiso 0.50 1 d PD . .
H65A H 0.9274 0.1835 0.9714 0.264 Uiso 0.50 1 calc PR . .
H65B H 0.8431 0.1547 0.9683 0.264 Uiso 0.50 1 calc PR . .
Cl11 Cl 0.8953(4) 0.1860(3) 1.0758(4) 0.0908(19) Uiso 0.50 1 d PD . .
Cl12 Cl 0.9517(7) 0.1047(5) 1.0007(6) 0.149(4) Uiso 0.50 1 d PD . .
C66 C 0.715(3) 0.3497(15) 1.0653(14) 0.22(2) Uiso 0.50 1 d PD C 1
H66A H 0.6928 0.3214 1.0874 0.261 Uiso 0.50 1 calc PR C 1
H66B H 0.7694 0.3580 1.0972 0.261 Uiso 0.50 1 calc PR C 1
Cl13 Cl 0.6512(9) 0.3981(6) 1.0670(8) 0.187(5) Uiso 0.50 1 d PD C 1
Cl14 Cl 0.7321(11) 0.3293(7) 0.9870(10) 0.217(7) Uiso 0.50 1 d PD C 1
C67 C 0.711(3) 0.2686(8) 0.9291(9) 0.136(13) Uiso 0.50 1 d PD D 2
H67A H 0.6699 0.2843 0.9516 0.163 Uiso 0.50 1 calc PR D 2
H67B H 0.7664 0.2795 0.9567 0.163 Uiso 0.50 1 calc PR D 2
Cl15 Cl 0.6957(8) 0.2924(5) 0.8465(7) 0.163(4) Uiso 0.50 1 d PD D 2
Cl16 Cl 0.7054(16) 0.2069(7) 0.9415(12) 0.297(11) Uiso 0.50 1 d PD D 2
O4 O 0.9554(7) 0.1270(4) 1.5546(5) 0.106(3) Uani 1 1 d D . .
H4B H 1.0038 0.1382 1.5613 0.160 Uiso 1 1 calc R . .
C68 C 0.9529(8) 0.0892(5) 1.6105(7) 0.100(5) Uani 1 1 d D . .
H68A H 0.9967 0.0962 1.6537 0.149 Uiso 1 1 calc R . .
H68B H 0.9614 0.0563 1.5925 0.149 Uiso 1 1 calc R . .
H68C H 0.8988 0.0904 1.6220 0.149 Uiso 1 1 calc R . .
O5 O 0.5129(15) 0.4847(7) 1.0167(10) 0.089(8) Uani 0.50 1 d P . .
H5A H 0.5038 0.4819 1.0536 0.133 Uiso 0.50 1 d PR . .
H5B H 0.5165 0.5099 0.9915 0.133 Uiso 0.50 1 d PR . .
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
N1 Ru1 N5 86.7(3) . . ?
N1 Ru1 N2 79.5(3) . . ?
N5 Ru1 N2 91.8(3) . . ?
N1 Ru1 N6 92.3(3) . . ?
N5 Ru1 N6 79.2(3) . . ?
N2 Ru1 N6 168.1(3) . . ?
N1 Ru1 N7 91.4(3) . . ?
N5 Ru1 N7 170.3(3) . . ?
N2 Ru1 N7 97.2(3) . . ?
N6 Ru1 N7 91.4(3) . . ?
N1 Ru1 N3 170.7(3) . . ?
N5 Ru1 N3 92.9(3) . . ?
N2 Ru1 N3 91.3(3) . . ?
N6 Ru1 N3 96.8(3) . . ?
N7 Ru1 N3 90.5(3) . . ?
C1 N1 C5 116.7(8) . . ?
C1 N1 Ru1 127.3(6) . . ?
C5 N1 Ru1 115.9(6) . . ?
C10 N2 C6 118.5(8) . . ?
C10 N2 Ru1 126.6(7) . . ?
C6 N2 Ru1 113.8(6) . . ?
C12 N3 N4 106.1(8) . . ?
C12 N3 Ru1 125.8(7) . . ?
N4 N3 Ru1 128.1(6) . . ?
C14 N4 N3 108.6(9) . . ?
C16 N5 C20 117.9(8) . . ?
C16 N5 Ru1 127.5(6) . . ?
C20 N5 Ru1 114.2(6) . . ?
C21 N6 C25 119.4(7) . . ?
C21 N6 Ru1 114.0(5) . . ?
C25 N6 Ru1 125.6(6) . . ?
C27 N7 N8 106.9(7) . . ?
C27 N7 Ru1 124.6(6) . . ?
N8 N7 Ru1 128.5(5) . . ?
C29 N8 N7 109.4(7) . . ?
N1 C1 C2 123.3(9) . . ?
C1 C2 C3 119.2(10) . . ?
C2 C3 C4 118.4(10) . . ?
C5 C4 C3 119.6(10) . . ?
C4 C5 N1 122.7(9) . . ?
C4 C5 C6 124.3(9) . . ?
N1 C5 C6 113.0(8) . . ?
C7 C6 N2 122.8(10) . . ?
C7 C6 C5 122.4(10) . . ?
N2 C6 C5 114.7(8) . . ?
C6 C7 C8 117.2(11) . . ?
C9 C8 C7 120.2(10) . . ?
C8 C9 C10 120.0(10) . . ?
N2 C10 C9 120.8(9) . . ?
N2 C10 C11 117.5(8) . . ?
C9 C10 C11 121.3(9) . . ?
C12 C11 C10 119.1(8) . . ?
N3 C12 C13 110.1(10) . . ?
N3 C12 C11 121.5(9) . . ?
C13 C12 C11 128.1(10) . . ?
C14 C13 C12 106.7(10) . . ?
C13 C14 N4 108.5(10) . . ?
C13 C14 C15 131.7(12) . . ?
N4 C14 C15 119.7(13) . . ?
F1 C15 F3 107.5(15) . . ?
F1 C15 F2 107.9(15) . . ?
F3 C15 F2 106.7(13) . . ?
F1 C15 C14 113.7(13) . . ?
F3 C15 C14 108.3(15) . . ?
F2 C15 C14 112.4(13) . . ?
N5 C16 C17 122.9(9) . . ?
C16 C17 C18 119.6(9) . . ?
C17 C18 C19 119.2(10) . . ?
C20 C19 C18 118.3(10) . . ?
N5 C20 C19 122.0(8) . . ?
N5 C20 C21 114.8(7) . . ?
C19 C20 C21 123.1(8) . . ?
N6 C21 C22 121.9(8) . . ?
N6 C21 C20 114.3(7) . . ?
C22 C21 C20 123.8(8) . . ?
C23 C22 C21 119.1(9) . . ?
C22 C23 C24 120.4(9) . . ?
C25 C24 C23 118.6(9) . . ?
N6 C25 C24 120.5(8) . . ?
N6 C25 C26 118.6(7) . . ?
C24 C25 C26 120.7(8) . . ?
C25 C26 C27 119.2(8) . . ?
N7 C27 C28 109.0(8) . . ?
N7 C27 C26 122.7(8) . . ?
C28 C27 C26 128.3(8) . . ?
C29 C28 C27 105.8(9) . . ?
C28 C29 N8 108.9(8) . . ?
C28 C29 C30 128.8(10) . . ?
N8 C29 C30 122.2(10) . . ?
F5 C30 F4 107.1(9) . . ?
F5 C30 F6 103.1(11) . . ?
F4 C30 F6 108.3(10) . . ?
F5 C30 C29 114.5(10) . . ?
F4 C30 C29 111.2(10) . . ?
F6 C30 C29 112.2(9) . . ?
N10 Ru2 N13 92.0(3) . . ?
N10 Ru2 N14 168.9(3) . . ?
N13 Ru2 N14 79.3(3) . . ?
N10 Ru2 N9 79.4(3) . . ?
N13 Ru2 N9 86.3(3) . . ?
N14 Ru2 N9 93.1(3) . . ?
N10 Ru2 N15 96.4(3) . . ?
N13 Ru2 N15 171.0(3) . . ?
N14 Ru2 N15 92.0(3) . . ?
N9 Ru2 N15 92.1(3) . . ?
N10 Ru2 N11 91.2(3) . . ?
N13 Ru2 N11 92.5(3) . . ?
N14 Ru2 N11 96.1(3) . . ?
N9 Ru2 N11 170.4(3) . . ?
N15 Ru2 N11 90.6(3) . . ?
C31 N9 C35 118.9(8) . . ?
C31 N9 Ru2 126.5(6) . . ?
C35 N9 Ru2 114.4(6) . . ?
C36 N10 C40 120.2(8) . . ?
C36 N10 Ru2 113.4(6) . . ?
C40 N10 Ru2 125.4(6) . . ?
C42 N11 N12 106.9(7) . . ?
C42 N11 Ru2 124.9(6) . . ?
N12 N11 Ru2 128.2(6) . . ?
N11 N12 C44 108.7(8) . . ?
C46 N13 C50 118.0(8) . . ?
C46 N13 Ru2 126.9(6) . . ?
C50 N13 Ru2 114.8(7) . . ?
C51 N14 C55 119.4(8) . . ?
C51 N14 Ru2 113.4(6) . . ?
C55 N14 Ru2 126.5(7) . . ?
N16 N15 C57 106.1(8) . . ?
N16 N15 Ru2 129.0(6) . . ?
C57 N15 Ru2 124.9(7) . . ?
N15 N16 C59 109.8(8) . . ?
N9 C31 C32 121.9(10) . . ?
C33 C32 C31 118.8(11) . . ?
C34 C33 C32 118.9(10) . . ?
C33 C34 C35 119.9(10) . . ?
N9 C35 C34 121.5(9) . . ?
N9 C35 C36 114.6(8) . . ?
C34 C35 C36 123.8(9) . . ?
N10 C36 C37 119.7(9) . . ?
N10 C36 C35 115.0(8) . . ?
C37 C36 C35 125.3(9) . . ?
C38 C37 C36 119.7(10) . . ?
C37 C38 C39 120.4(10) . . ?
C38 C39 C40 119.5(11) . . ?
N10 C40 C39 119.9(9) . . ?
N10 C40 C41 118.8(9) . . ?
C39 C40 C41 121.0(9) . . ?
C40 C41 C42 118.1(8) . . ?
N11 C42 C43 110.2(9) . . ?
N11 C42 C41 121.9(8) . . ?
C43 C42 C41 127.9(8) . . ?
C44 C43 C42 104.6(8) . . ?
C43 C44 N12 109.6(9) . . ?
C43 C44 C45 128.5(9) . . ?
N12 C44 C45 121.6(9) . . ?
F9 C45 F8 108.5(9) . . ?
F9 C45 F7 107.7(9) . . ?
F8 C45 F7 106.9(10) . . ?
F9 C45 C44 111.0(10) . . ?
F8 C45 C44 111.6(9) . . ?
F7 C45 C44 111.0(9) . . ?
N13 C46 C47 121.9(10) . . ?
C48 C47 C46 120.0(11) . . ?
C47 C48 C49 119.1(10) . . ?
C48 C49 C50 119.4(10) . . ?
N13 C50 C49 121.5(10) . . ?
N13 C50 C51 113.8(8) . . ?
C49 C50 C51 124.7(9) . . ?
N14 C51 C52 122.1(10) . . ?
N14 C51 C50 115.9(8) . . ?
C52 C51 C50 121.9(10) . . ?
C53 C52 C51 118.4(11) . . ?
C52 C53 C54 118.8(10) . . ?
C53 C54 C55 120.3(11) . . ?
N14 C55 C54 120.7(11) . . ?
N14 C55 C56 118.6(9) . . ?
C54 C55 C56 120.5(10) . . ?
C55 C56 C57 119.0(9) . . ?
N15 C57 C58 109.4(10) . . ?
N15 C57 C56 121.6(9) . . ?
C58 C57 C56 128.5(10) . . ?
C59 C58 C57 107.2(10) . . ?
C58 C59 N16 107.6(9) . . ?
C58 C59 C60 132.0(11) . . ?
N16 C59 C60 120.4(11) . . ?
F12 C60 F11 109.9(12) . . ?
F12 C60 F10 106.0(14) . . ?
F11 C60 F10 104.6(12) . . ?
F12 C60 C59 115.6(12) . . ?
F11 C60 C59 108.4(13) . . ?
F10 C60 C59 111.9(11) . . ?
Cl6 C61 Cl5 114.4(8) . . ?
Cl7 C63 Cl8 107.8(8) . . ?
Cl9 C64 Cl10 113.9(11) . . ?
Cl11 C65 Cl12 118.0(12) . . ?
Cl13 C66 Cl14 121.0(18) . . ?
Cl15 C67 Cl16 120.8(10) . . ?
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
Ru1 N1 2.034(8) . ?
Ru1 N5 2.046(7) . ?
Ru1 N2 2.049(7) . ?
Ru1 N6 2.059(7) . ?
Ru1 N7 2.061(7) . ?
Ru1 N3 2.061(8) . ?
N1 C1 1.361(11) . ?
N1 C5 1.374(11) . ?
N2 C10 1.338(12) . ?
N2 C6 1.366(12) . ?
N3 C12 1.329(12) . ?
N3 N4 1.368(11) . ?
N4 C14 1.361(14) . ?
N5 C16 1.353(11) . ?
N5 C20 1.358(11) . ?
N6 C21 1.350(11) . ?
N6 C25 1.353(11) . ?
N7 C27 1.326(11) . ?
N7 N8 1.367(10) . ?
N8 C29 1.356(12) . ?
C1 C2 1.365(14) . ?
C2 C3 1.390(15) . ?
C3 C4 1.396(16) . ?
C4 C5 1.360(14) . ?
C5 C6 1.495(14) . ?
C6 C7 1.356(13) . ?
C7 C8 1.421(16) . ?
C8 C9 1.323(16) . ?
C9 C10 1.400(14) . ?
C10 C11 1.529(14) . ?
C11 C12 1.476(15) . ?
C12 C13 1.379(15) . ?
C13 C14 1.328(17) . ?
C14 C15 1.498(19) . ?
C15 F1 1.32(2) . ?
C15 F3 1.326(18) . ?
C15 F2 1.343(16) . ?
C16 C17 1.355(13) . ?
C17 C18 1.369(16) . ?
C18 C19 1.401(15) . ?
C19 C20 1.382(13) . ?
C20 C21 1.490(12) . ?
C21 C22 1.376(12) . ?
C22 C23 1.352(14) . ?
C23 C24 1.393(14) . ?
C24 C25 1.391(12) . ?
C25 C26 1.490(13) . ?
C26 C27 1.493(13) . ?
C27 C28 1.428(13) . ?
C28 C29 1.333(14) . ?
C29 C30 1.457(14) . ?
C30 F5 1.327(14) . ?
C30 F4 1.329(13) . ?
C30 F6 1.336(14) . ?
Ru2 N10 2.045(7) . ?
Ru2 N13 2.050(8) . ?
Ru2 N14 2.053(7) . ?
Ru2 N9 2.064(7) . ?
Ru2 N15 2.065(8) . ?
Ru2 N11 2.075(7) . ?
N9 C31 1.326(12) . ?
N9 C35 1.345(12) . ?
N10 C36 1.355(12) . ?
N10 C40 1.359(12) . ?
N11 C42 1.334(11) . ?
N11 N12 1.345(10) . ?
N12 C44 1.356(12) . ?
N13 C46 1.342(12) . ?
N13 C50 1.348(11) . ?
N14 C51 1.342(13) . ?
N14 C55 1.348(13) . ?
N15 N16 1.336(11) . ?
N15 C57 1.338(13) . ?
N16 C59 1.365(13) . ?
C31 C32 1.392(14) . ?
C32 C33 1.388(16) . ?
C33 C34 1.351(16) . ?
C34 C35 1.386(14) . ?
C35 C36 1.485(14) . ?
C36 C37 1.413(14) . ?
C37 C38 1.349(17) . ?
C38 C39 1.368(16) . ?
C39 C40 1.403(14) . ?
C40 C41 1.482(14) . ?
C41 C42 1.505(14) . ?
C42 C43 1.394(13) . ?
C43 C44 1.343(14) . ?
C44 C45 1.504(15) . ?
C45 F9 1.307(12) . ?
C45 F8 1.329(13) . ?
C45 F7 1.342(13) . ?
C46 C47 1.376(14) . ?
C47 C48 1.356(16) . ?
C48 C49 1.361(16) . ?
C49 C50 1.392(14) . ?
C50 C51 1.487(14) . ?
C51 C52 1.421(13) . ?
C52 C53 1.376(17) . ?
C53 C54 1.392(19) . ?
C54 C55 1.397(16) . ?
C55 C56 1.505(16) . ?
C56 C57 1.517(16) . ?
C57 C58 1.377(15) . ?
C58 C59 1.317(16) . ?
C59 C60 1.504(18) . ?
C60 F12 1.282(16) . ?
C60 F11 1.329(16) . ?
C60 F10 1.355(18) . ?
C61 Cl6 1.684(10) . ?
C61 Cl5 1.692(10) . ?
C62 O3 1.487(10) . ?
C63 Cl7 1.687(10) . ?
C63 Cl8 1.709(10) . ?
C64 Cl9 1.715(10) . ?
C64 Cl10 1.725(10) . ?
C65 Cl11 1.696(10) . ?
C65 Cl12 1.707(10) . ?
C66 Cl13 1.690(10) . ?
C66 Cl14 1.699(10) . ?
C67 Cl15 1.679(10) . ?
C67 Cl16 1.693(10) . ?
O4 C68 1.495(9) . ?
O5 O5 1.07(4) 3_667 ?
