#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/43/4314321.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_4314321
loop_
_publ_author_name
'John L. Bear'
'Wei-Zhong Chen'
'Boacheng Han'
'Shurong Huang'
'Li-Lun Wang'
'Antoine Thuriere'
'Eric Van Caemelbecke'
'Karl M. Kadish'
'Tong Ren'
_publ_contact_author_address
; Department of Chemistry
     University of Miami
     PO BOX 249118
     Coral Gables, FL 33124-0431
     USA
;
_publ_contact_author_email       tren@miami.edu
_publ_contact_author_fax         '(305) 284-1880'
_publ_contact_author_name        'Dr. Ren, Tong'
_publ_contact_author_phone       '(305) 284-6617'
_publ_section_title
;
 Cyanide Adducts on the Diruthenium Core of [Ru2(L)4]+ (L = ap, CH3ap,
 Fap, or F3ap). Electronic Properties and Binding Modes of the Bridging
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6230
_journal_page_last               6240
_journal_paper_doi               10.1021/ic030195m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C46 H32 N10 F4 Ru2, C H2 Cl2'
_chemical_formula_sum            'C47 H34 Cl2 F4 N10 Ru2'
_chemical_formula_weight         1087.88
_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                 97.861(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7082(10)
_cell_length_b                   15.5031(9)
_cell_length_c                   17.0463(10)
_cell_measurement_reflns_used    6870
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      1.23
_cell_volume                     4374.0(4)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19118
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.7381
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Very dark lavender'
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.148
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0398P)²+7.7370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                5118
_reflns_number_total             6422
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic030195m_1.cif
_cod_data_source_block           k678
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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 
;
_cod_original_formula_sum        'C47 H34 N10 F4 Cl2 Ru2'
_cod_database_code               4314321
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 0.78948(2) 0.53002(2) 0.692576(19) 0.02618(12) Uani 1 1 d . . .
Ru2 Ru 0.69927(2) 0.43718(2) 0.757652(19) 0.02704(12) Uani 1 1 d . . .
F1 F 0.7352(3) 0.4662(3) 0.9867(3) 0.0577(13) Uani 0.60 1 d P . .
F1' F 0.5814(5) 0.6503(5) 0.8149(4) 0.060(2) Uani 0.40 1 d P . .
F2 F 0.5441(2) 0.4396(3) 0.54615(19) 0.0543(10) Uani 0.80 1 d P . .
F2' F 0.4902(10) 0.4646(10) 0.8046(10) 0.060 Uiso 0.20 1 d P . .
F3 F 0.8276(2) 0.2380(2) 0.6516(3) 0.0614(11) Uani 0.80 1 d P . .
F3' F 0.5699(10) 0.2507(10) 0.7132(9) 0.060 Uiso 0.20 1 d P . .
F4 F 1.0207(3) 0.5385(4) 0.7592(3) 0.0765(16) Uani 0.70 1 d P . .
F4' F 0.8908(7) 0.3563(7) 0.5785(6) 0.060 Uiso 0.30 1 d P . .
N1 N 0.8235(2) 0.6045(2) 0.7872(2) 0.0340(9) Uani 1 1 d . . .
N2 N 0.7147(2) 0.5429(2) 0.8381(2) 0.0314(8) Uani 1 1 d . . .
N3 N 0.6848(2) 0.6067(2) 0.6686(2) 0.0287(8) Uani 1 1 d . . .
N4 N 0.6027(2) 0.4925(2) 0.69717(19) 0.0279(8) Uani 1 1 d . . .
N5 N 0.7368(2) 0.4536(2) 0.5932(2) 0.0267(8) Uani 1 1 d . . .
N6 N 0.6997(2) 0.3450(2) 0.6756(2) 0.0279(8) Uani 1 1 d . . .
N7 N 0.8119(2) 0.3810(2) 0.8110(2) 0.0337(9) Uani 1 1 d . . .
N8 N 0.8800(2) 0.4467(2) 0.7161(2) 0.0315(8) Uani 1 1 d . . .
N9 N 0.8768(3) 0.6462(3) 0.5800(2) 0.0448(10) Uani 1 1 d . . .
N10 N 0.6127(2) 0.3394(3) 0.8841(2) 0.0431(10) Uani 1 1 d . . .
C1 C 0.8865(3) 0.6610(4) 0.7933(3) 0.0513(14) Uani 1 1 d . . .
H1 H 0.9211 0.6598 0.7542 0.062 Uiso 1 1 calc R . .
C2 C 0.9018(4) 0.7188(4) 0.8533(3) 0.0644(17) Uani 1 1 d . . .
H2 H 0.9464 0.7562 0.8562 0.077 Uiso 1 1 calc R . .
C3 C 0.8497(4) 0.7215(4) 0.9105(3) 0.0595(16) Uani 1 1 d . . .
H3 H 0.8577 0.7625 0.9514 0.071 Uiso 1 1 calc R . .
C4 C 0.7869(3) 0.6647(3) 0.9070(3) 0.0455(12) Uani 1 1 d . . .
H4 H 0.7524 0.6660 0.9461 0.055 Uiso 1 1 calc R . .
C5 C 0.7735(3) 0.6030(3) 0.8442(3) 0.0341(10) Uani 1 1 d . . .
C6 C 0.6587(3) 0.5539(3) 0.8954(3) 0.0344(11) Uani 1 1 d . . .
C7 C 0.5929(3) 0.6081(3) 0.8804(3) 0.0436(12) Uani 1 1 d . . .
H7 H 0.5830 0.6355 0.8308 0.052 Uiso 0.60 1 d P . .
C8 C 0.5410(3) 0.6234(4) 0.9346(3) 0.0510(13) Uani 1 1 d . . .
H8 H 0.4968 0.6608 0.9223 0.061 Uiso 1 1 calc R . .
C9 C 0.5547(4) 0.5831(4) 1.0073(3) 0.0557(15) Uani 1 1 d . . .
H9 H 0.5194 0.5928 1.0449 0.067 Uiso 1 1 calc R . .
C10 C 0.6193(4) 0.5292(4) 1.0248(3) 0.0522(14) Uani 1 1 d . . .
H10 H 0.6288 0.5018 1.0744 0.063 Uiso 1 1 calc R . .
C11 C 0.6706(3) 0.5154(3) 0.9690(3) 0.0430(12) Uani 1 1 d . . .
H11 H 0.7151 0.4784 0.9815 0.052 Uiso 0.40 1 d P . .
C12 C 0.6915(3) 0.6901(3) 0.6458(3) 0.0369(11) Uani 1 1 d . . .
H12 H 0.7436 0.7138 0.6483 0.044 Uiso 1 1 calc R . .
C13 C 0.6273(3) 0.7413(3) 0.6195(3) 0.0410(12) Uani 1 1 d . . .
H13 H 0.6351 0.7988 0.6050 0.049 Uiso 1 1 calc R . .
C14 C 0.5493(3) 0.7065(3) 0.6143(3) 0.0441(12) Uani 1 1 d . . .
H14 H 0.5038 0.7400 0.5955 0.053 Uiso 1 1 calc R . .
C15 C 0.5407(3) 0.6229(3) 0.6374(3) 0.0375(11) Uani 1 1 d . . .
H15 H 0.4888 0.5983 0.6332 0.045 Uiso 1 1 calc R . .
C16 C 0.6088(3) 0.5731(3) 0.6673(2) 0.0295(10) Uani 1 1 d . . .
C17 C 0.5270(3) 0.4483(3) 0.6803(3) 0.0307(10) Uani 1 1 d . . .
C18 C 0.5001(3) 0.4193(3) 0.6042(3) 0.0433(12) Uani 1 1 d . . .
H18 H 0.5311 0.4317 0.5634 0.052 Uiso 0.20 1 d P . .
C19 C 0.4295(3) 0.3732(4) 0.5862(4) 0.0610(16) Uani 1 1 d . . .
H19 H 0.4127 0.3549 0.5340 0.073 Uiso 1 1 calc R . .
C20 C 0.3841(3) 0.3542(4) 0.6447(4) 0.0638(17) Uani 1 1 d . . .
H20 H 0.3364 0.3218 0.6333 0.077 Uiso 1 1 calc R . .
C21 C 0.4091(3) 0.3832(4) 0.7214(4) 0.0556(15) Uani 1 1 d . . .
H21 H 0.3776 0.3712 0.7618 0.067 Uiso 1 1 calc R . .
C22 C 0.4797(3) 0.4295(3) 0.7383(3) 0.0419(12) Uani 1 1 d . . .
H22 H 0.4954 0.4497 0.7902 0.050 Uiso 0.80 1 d P . .
C23 C 0.7334(3) 0.4852(3) 0.5181(2) 0.0352(10) Uani 1 1 d . . .
H23 H 0.7473 0.5433 0.5117 0.042 Uiso 1 1 calc R . .
C24 C 0.7109(3) 0.4371(3) 0.4520(3) 0.0405(11) Uani 1 1 d . . .
H24 H 0.7091 0.4619 0.4014 0.049 Uiso 1 1 calc R . .
C25 C 0.6909(3) 0.3513(3) 0.4600(3) 0.0395(11) Uani 1 1 d . . .
H25 H 0.6778 0.3164 0.4149 0.047 Uiso 1 1 calc R . .
C26 C 0.6902(3) 0.3179(3) 0.5335(3) 0.0358(11) Uani 1 1 d . . .
H26 H 0.6766 0.2597 0.5397 0.043 Uiso 1 1 calc R . .
C27 C 0.7100(2) 0.3711(3) 0.6008(2) 0.0269(9) Uani 1 1 d . . .
C28 C 0.6984(3) 0.2549(3) 0.6909(3) 0.0340(10) Uani 1 1 d . . .
C29 C 0.6336(3) 0.2153(3) 0.7183(3) 0.0429(12) Uani 1 1 d . . .
H29 H 0.5877 0.2480 0.7255 0.052 Uiso 0.80 1 d P . .
C30 C 0.6353(4) 0.1274(4) 0.7351(3) 0.0580(16) Uani 1 1 d . . .
H30 H 0.5907 0.1010 0.7535 0.070 Uiso 1 1 calc R . .
C31 C 0.7020(4) 0.0793(3) 0.7249(3) 0.0607(17) Uani 1 1 d . . .
H31 H 0.7031 0.0202 0.7374 0.073 Uiso 1 1 calc R . .
C32 C 0.7669(4) 0.1160(3) 0.6968(4) 0.0594(15) Uani 1 1 d . . .
H32 H 0.8118 0.0824 0.6884 0.071 Uiso 1 1 calc R . .
C33 C 0.7651(3) 0.2036(3) 0.6808(3) 0.0495(13) Uani 1 1 d . . .
H33 H 0.8097 0.2295 0.6622 0.059 Uiso 0.20 1 d P . .
C34 C 0.8150(3) 0.3258(4) 0.8733(3) 0.0513(14) Uani 1 1 d . . .
H34 H 0.7697 0.3233 0.9004 0.062 Uiso 1 1 calc R . .
C35 C 0.8783(3) 0.2740(4) 0.8993(4) 0.0667(18) Uani 1 1 d . . .
H35 H 0.8770 0.2378 0.9433 0.080 Uiso 1 1 calc R . .
C36 C 0.9459(3) 0.2759(4) 0.8587(4) 0.0623(17) Uani 1 1 d . . .
H36 H 0.9898 0.2387 0.8733 0.075 Uiso 1 1 calc R . .
C37 C 0.9469(3) 0.3323(3) 0.7982(3) 0.0468(13) Uani 1 1 d . . .
H37 H 0.9925 0.3351 0.7715 0.056 Uiso 1 1 calc R . .
C38 C 0.8799(3) 0.3871(3) 0.7746(3) 0.0332(10) Uani 1 1 d . . .
C39 C 0.9463(3) 0.4463(3) 0.6712(3) 0.0336(10) Uani 1 1 d . . .
C40 C 0.9433(3) 0.4000(3) 0.6017(3) 0.0416(12) Uani 1 1 d . . .
H40 H 0.8983 0.3733 0.5735 0.050 Uiso 0.70 1 d P . .
C41 C 1.0055(3) 0.4030(4) 0.5560(3) 0.0525(14) Uani 1 1 d . . .
H41 H 1.0020 0.3712 0.5088 0.063 Uiso 1 1 calc R . .
C42 C 1.0715(4) 0.4518(4) 0.5795(3) 0.0582(16) Uani 1 1 d . . .
H42 H 1.1138 0.4533 0.5485 0.070 Uiso 1 1 calc R . .
C43 C 1.0773(3) 0.4992(5) 0.6480(4) 0.0665(17) Uani 1 1 d . . .
H43 H 1.1231 0.5335 0.6638 0.080 Uiso 1 1 calc R . .
C44 C 1.0147(3) 0.4958(4) 0.6937(3) 0.0538(14) Uani 1 1 d . . .
H44 H 1.0188 0.5278 0.7409 0.065 Uiso 0.30 1 d P . .
C45 C 0.8436(3) 0.6004(3) 0.6167(3) 0.0348(10) Uani 1 1 d . . .
C46 C 0.6467(3) 0.3759(3) 0.8398(3) 0.0315(10) Uani 1 1 d . . .
C47 C 0.8987(10) 0.4786(12) 1.0146(10) 0.065(5) Uiso 0.45 1 d P . .
C48 C 0.9030(12) 0.4488(15) 1.0390(14) 0.055(5) Uiso 0.40 1 d P . .
C49 C 0.9245(12) 0.4310(12) 1.0662(11) 0.053(4) Uiso 0.40 1 d P . .
C50 C 0.9555(10) 0.4612(12) 1.0783(9) 0.056(4) Uiso 0.40 1 d P . .
C51 C 0.8209(11) 0.6268(13) 1.2053(11) 0.056(5) Uiso 0.30 1 d P . .
C52 C 0.8904(15) 0.5542(16) 1.0768(14) 0.051(6) Uiso 0.30 1 d P . .
C53 C 0.8451(18) 0.6227(18) 1.1094(17) 0.052(7) Uiso 0.30 1 d P . .
C54 C 0.9188(18) 0.557(2) 1.0570(16) 0.059(7) Uiso 0.30 1 d P . .
C55 C 0.815(2) 0.604(2) 1.118(2) 0.057(10) Uiso 0.25 1 d P . .
C56 C 0.919(4) 0.523(4) 1.056(4) 0.071(17) Uiso 0.15 1 d P . .
Cl1 Cl 0.8528(4) 0.5876(5) 1.1140(5) 0.0553(18) Uiso 0.30 1 d P . .
Cl2 Cl 0.8386(9) 0.6021(9) 1.1370(8) 0.063(3) Uiso 0.20 1 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'
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
N8 Ru1 N1 95.05(15) . . ?
N8 Ru1 C45 94.94(17) . . ?
N1 Ru1 C45 95.93(16) . . ?
N8 Ru1 N3 173.66(14) . . ?
N1 Ru1 N3 88.13(14) . . ?
C45 Ru1 N3 90.17(16) . . ?
N8 Ru1 N5 91.09(14) . . ?
N1 Ru1 N5 172.47(14) . . ?
C45 Ru1 N5 87.86(15) . . ?
N3 Ru1 N5 85.35(13) . . ?
N8 Ru1 Ru2 91.44(10) . . ?
N1 Ru1 Ru2 95.64(10) . . ?
C45 Ru1 Ru2 166.24(13) . . ?
N3 Ru1 Ru2 82.78(9) . . ?
N5 Ru1 Ru2 79.83(9) . . ?
N4 Ru2 C46 99.53(16) . . ?
N4 Ru2 N6 91.50(14) . . ?
C46 Ru2 N6 101.23(16) . . ?
N4 Ru2 N2 91.16(14) . . ?
C46 Ru2 N2 86.57(15) . . ?
N6 Ru2 N2 171.22(14) . . ?
N4 Ru2 N7 172.84(13) . . ?
C46 Ru2 N7 87.41(16) . . ?
N6 Ru2 N7 85.39(14) . . ?
N2 Ru2 N7 91.00(14) . . ?
N4 Ru2 Ru1 91.01(10) . . ?
C46 Ru2 Ru1 162.46(12) . . ?
N6 Ru2 Ru1 92.39(10) . . ?
N2 Ru2 Ru1 79.20(10) . . ?
N7 Ru2 Ru1 82.69(9) . . ?
C1 N1 C5 119.9(4) . . ?
C1 N1 Ru1 124.3(3) . . ?
C5 N1 Ru1 115.4(3) . . ?
C5 N2 C6 113.4(4) . . ?
C5 N2 Ru2 127.1(3) . . ?
C6 N2 Ru2 119.5(3) . . ?
C12 N3 C16 118.0(4) . . ?
C12 N3 Ru1 119.6(3) . . ?
C16 N3 Ru1 122.1(3) . . ?
C16 N4 C17 118.3(3) . . ?
C16 N4 Ru2 119.7(3) . . ?
C17 N4 Ru2 122.0(3) . . ?
C27 N5 C23 117.0(4) . . ?
C27 N5 Ru1 122.9(3) . . ?
C23 N5 Ru1 120.0(3) . . ?
C27 N6 C28 117.9(3) . . ?
C27 N6 Ru2 116.9(3) . . ?
C28 N6 Ru2 124.9(3) . . ?
C34 N7 C38 116.8(4) . . ?
C34 N7 Ru2 121.4(3) . . ?
C38 N7 Ru2 120.7(3) . . ?
C38 N8 C39 117.9(4) . . ?
C38 N8 Ru1 120.8(3) . . ?
C39 N8 Ru1 121.3(3) . . ?
C2 C1 N1 123.0(5) . . ?
C1 C2 C3 118.4(5) . . ?
C4 C3 C2 120.0(5) . . ?
C3 C4 C5 120.3(5) . . ?
N2 C5 N1 117.9(4) . . ?
N2 C5 C4 123.9(4) . . ?
N1 C5 C4 118.2(4) . . ?
C7 C6 C11 116.4(4) . . ?
C7 C6 N2 121.2(4) . . ?
C11 C6 N2 122.3(4) . . ?
F1' C7 C8 117.6(6) . . ?
F1' C7 C6 119.5(5) . . ?
C8 C7 C6 122.8(5) . . ?
C7 C8 C9 119.0(5) . . ?
C10 C9 C8 120.2(5) . . ?
C9 C10 C11 119.4(5) . . ?
F1 C11 C6 117.9(5) . . ?
F1 C11 C10 119.7(5) . . ?
C6 C11 C10 122.3(5) . . ?
C13 C12 N3 123.9(5) . . ?
C12 C13 C14 118.7(4) . . ?
C15 C14 C13 118.6(4) . . ?
C14 C15 C16 120.7(5) . . ?
N4 C16 N3 117.4(4) . . ?
N4 C16 C15 122.8(4) . . ?
N3 C16 C15 119.8(4) . . ?
C22 C17 C18 117.2(4) . . ?
C22 C17 N4 122.3(4) . . ?
C18 C17 N4 120.4(4) . . ?
F2 C18 C19 119.6(5) . . ?
F2 C18 C17 118.1(4) . . ?
C19 C18 C17 122.3(5) . . ?
C20 C19 C18 119.6(5) . . ?
C19 C20 C21 119.5(5) . . ?
C22 C21 C20 120.2(5) . . ?
F2' C22 C17 122.3(9) . . ?
F2' C22 C21 115.4(9) . . ?
C17 C22 C21 121.2(5) . . ?
C24 C23 N5 123.5(4) . . ?
C23 C24 C25 119.2(4) . . ?
C26 C25 C24 119.4(4) . . ?
C25 C26 C27 119.7(4) . . ?
N5 C27 N6 116.7(4) . . ?
N5 C27 C26 120.8(4) . . ?
N6 C27 C26 122.4(4) . . ?
C29 C28 C33 117.6(4) . . ?
C29 C28 N6 122.2(4) . . ?
C33 C28 N6 120.2(4) . . ?
F3' C29 C28 120.3(9) . . ?
F3' C29 C30 117.4(9) . . ?
C28 C29 C30 120.6(5) . . ?
C31 C30 C29 120.1(5) . . ?
C30 C31 C32 121.0(5) . . ?
C31 C32 C33 118.7(6) . . ?
F3 C33 C32 118.1(5) . . ?
F3 C33 C28 119.8(4) . . ?
C32 C33 C28 122.0(5) . . ?
C35 C34 N7 125.0(5) . . ?
C34 C35 C36 118.1(5) . . ?
C37 C36 C35 118.9(5) . . ?
C36 C37 C38 120.7(5) . . ?
N8 C38 N7 117.6(4) . . ?
N8 C38 C37 122.3(4) . . ?
N7 C38 C37 120.1(4) . . ?
C40 C39 C44 117.1(5) . . ?
C40 C39 N8 121.5(4) . . ?
C44 C39 N8 121.3(4) . . ?
F4' C40 C41 115.4(7) . . ?
F4' C40 C39 123.0(7) . . ?
C41 C40 C39 121.6(5) . . ?
C42 C41 C40 119.9(5) . . ?
C41 C42 C43 120.8(5) . . ?
C42 C43 C44 119.1(6) . . ?
F4 C44 C43 119.4(5) . . ?
F4 C44 C39 119.1(5) . . ?
C43 C44 C39 121.5(6) . . ?
N9 C45 Ru1 172.7(4) . . ?
N10 C46 Ru2 176.2(4) . . ?
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 N8 1.988(4) . ?
Ru1 N1 2.002(4) . ?
Ru1 C45 2.000(5) . ?
Ru1 N3 2.108(3) . ?
Ru1 N5 2.154(3) . ?
Ru1 Ru2 2.4558(5) . ?
Ru2 N4 1.986(3) . ?
Ru2 C46 1.993(5) . ?
Ru2 N6 2.001(3) . ?
Ru2 N2 2.130(4) . ?
Ru2 N7 2.158(3) . ?
F1 C11 1.323(7) . ?
F1' C7 1.285(9) . ?
F2 C18 1.348(6) . ?
F2' C22 1.244(17) . ?
F3 C33 1.329(7) . ?
F3' C29 1.189(16) . ?
F4 C44 1.291(7) . ?
F4' C40 1.135(11) . ?
N1 C1 1.363(6) . ?
N1 C5 1.365(6) . ?
N2 C5 1.348(6) . ?
N2 C6 1.451(6) . ?
N3 C12 1.358(6) . ?
N3 C16 1.372(6) . ?
N4 C16 1.359(6) . ?
N4 C17 1.432(6) . ?
N5 C27 1.368(5) . ?
N5 C23 1.363(5) . ?
N6 C27 1.371(5) . ?
N6 C28 1.421(5) . ?
N7 C34 1.360(6) . ?
N7 C38 1.369(6) . ?
N8 C38 1.360(6) . ?
N8 C39 1.429(6) . ?
N9 C45 1.140(6) . ?
N10 C46 1.153(6) . ?
C1 C2 1.358(7) . ?
C2 C3 1.393(8) . ?
C3 C4 1.365(7) . ?
C4 C5 1.431(6) . ?
C6 C7 1.379(7) . ?
C6 C11 1.380(7) . ?
C7 C8 1.372(7) . ?
C8 C9 1.379(8) . ?
C9 C10 1.366(8) . ?
C10 C11 1.382(7) . ?
C12 C13 1.360(7) . ?
C13 C14 1.402(7) . ?
C14 C15 1.368(7) . ?
C15 C16 1.411(6) . ?
C17 C22 1.379(7) . ?
C17 C18 1.389(7) . ?
C18 C19 1.378(7) . ?
C19 C20 1.365(9) . ?
C20 C21 1.391(9) . ?
C21 C22 1.377(7) . ?
C23 C24 1.362(6) . ?
C24 C25 1.383(7) . ?
C25 C26 1.358(7) . ?
C26 C27 1.414(6) . ?
C28 C29 1.380(7) . ?
C28 C33 1.400(7) . ?
C29 C30 1.393(7) . ?
C30 C31 1.371(9) . ?
C31 C32 1.369(9) . ?
C32 C33 1.384(7) . ?
C34 C35 1.353(7) . ?
C35 C36 1.403(8) . ?
C36 C37 1.353(7) . ?
C37 C38 1.419(6) . ?
C39 C40 1.381(7) . ?
C39 C44 1.387(7) . ?
C40 C41 1.382(7) . ?
C41 C42 1.351(8) . ?
C42 C43 1.373(9) . ?
C43 C44 1.387(8) . ?
C47 C48 0.62(2) . ?
C47 C56 1.01(6) . ?
C47 C49 1.18(3) . ?
C47 C50 1.37(2) . ?
C47 C54 1.44(3) . ?
C47 C52 1.60(3) . ?
C48 C49 0.61(2) . ?
C48 C50 1.05(3) . ?
C48 C56 1.21(7) . ?
C48 C54 1.72(4) . ?
C48 C52 1.78(3) . ?
C49 C50 0.709(19) . ?
C49 C56 1.45(7) . ?
C49 C54 1.97(4) . ?
C49 C52 2.01(3) . ?
C50 C56 1.18(6) . ?
C50 C54 1.63(3) . ?
C50 C52 1.80(3) . ?
C51 Cl2 1.30(2) . ?
C51 C55 1.52(4) . ?
C51 C53 1.74(3) . ?
C51 Cl1 1.82(2) . ?
C52 C54 0.62(3) . ?
C52 C56 0.80(6) . ?
C52 Cl1 1.09(2) . ?
C52 C53 1.46(4) . ?
C52 Cl2 1.61(3) . ?
C52 C55 1.71(4) . ?
C53 Cl1 0.56(3) . ?
C53 Cl2 0.59(3) . ?
C53 C55 0.61(4) . ?
C53 C54 1.91(5) . ?
C54 C56 0.53(7) . ?
C54 Cl1 1.64(3) . ?
C54 Cl2 2.15(4) . ?
C55 Cl2 0.47(4) . ?
C55 Cl1 0.69(3) . ?
C56 Cl1 1.88(6) . ?
Cl1 Cl2 0.534(14) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 Ru1 Ru2 N4 -157.93(14) . . . . ?
N1 Ru1 Ru2 N4 106.85(15) . . . . ?
C45 Ru1 Ru2 N4 -40.2(6) . . . . ?
N3 Ru1 Ru2 N4 19.46(13) . . . . ?
N5 Ru1 Ru2 N4 -67.08(13) . . . . ?
N8 Ru1 Ru2 C46 74.8(4) . . . . ?
N1 Ru1 Ru2 C46 -20.4(4) . . . . ?
C45 Ru1 Ru2 C46 -167.5(7) . . . . ?
N3 Ru1 Ru2 C46 -107.8(4) . . . . ?
N5 Ru1 Ru2 C46 165.7(4) . . . . ?
N8 Ru1 Ru2 N6 -66.39(14) . . . . ?
N1 Ru1 Ru2 N6 -161.61(14) . . . . ?
C45 Ru1 Ru2 N6 51.3(6) . . . . ?
N3 Ru1 Ru2 N6 111.01(13) . . . . ?
N5 Ru1 Ru2 N6 24.46(13) . . . . ?
N8 Ru1 Ru2 N2 111.08(14) . . . . ?
N1 Ru1 Ru2 N2 15.86(15) . . . . ?
C45 Ru1 Ru2 N2 -131.2(6) . . . . ?
N3 Ru1 Ru2 N2 -71.52(13) . . . . ?
N5 Ru1 Ru2 N2 -158.07(13) . . . . ?
N8 Ru1 Ru2 N7 18.66(15) . . . . ?
N1 Ru1 Ru2 N7 -76.56(15) . . . . ?
C45 Ru1 Ru2 N7 136.4(6) . . . . ?
N3 Ru1 Ru2 N7 -163.95(14) . . . . ?
N5 Ru1 Ru2 N7 109.51(14) . . . . ?
N8 Ru1 N1 C1 75.5(4) . . . . ?
C45 Ru1 N1 C1 -20.1(4) . . . . ?
N3 Ru1 N1 C1 -110.0(4) . . . . ?
N5 Ru1 N1 C1 -140.0(10) . . . . ?
Ru2 Ru1 N1 C1 167.4(4) . . . . ?
N8 Ru1 N1 C5 -111.6(3) . . . . ?
C45 Ru1 N1 C5 152.9(3) . . . . ?
N3 Ru1 N1 C5 62.9(3) . . . . ?
N5 Ru1 N1 C5 33.0(12) . . . . ?
Ru2 Ru1 N1 C5 -19.6(3) . . . . ?
N4 Ru2 N2 C5 -109.1(4) . . . . ?
C46 Ru2 N2 C5 151.4(4) . . . . ?
N6 Ru2 N2 C5 -1.5(11) . . . . ?
N7 Ru2 N2 C5 64.1(4) . . . . ?
Ru1 Ru2 N2 C5 -18.3(3) . . . . ?
N4 Ru2 N2 C6 72.3(3) . . . . ?
C46 Ru2 N2 C6 -27.1(3) . . . . ?
N6 Ru2 N2 C6 179.9(8) . . . . ?
N7 Ru2 N2 C6 -114.5(3) . . . . ?
Ru1 Ru2 N2 C6 163.1(3) . . . . ?
N8 Ru1 N3 C12 -171.8(11) . . . . ?
N1 Ru1 N3 C12 67.9(3) . . . . ?
C45 Ru1 N3 C12 -28.0(3) . . . . ?
N5 Ru1 N3 C12 -115.9(3) . . . . ?
Ru2 Ru1 N3 C12 163.8(3) . . . . ?
N8 Ru1 N3 C16 1.3(14) . . . . ?
N1 Ru1 N3 C16 -119.0(3) . . . . ?
C45 Ru1 N3 C16 145.1(3) . . . . ?
N5 Ru1 N3 C16 57.3(3) . . . . ?
Ru2 Ru1 N3 C16 -23.0(3) . . . . ?
C46 Ru2 N4 C16 142.8(3) . . . . ?
N6 Ru2 N4 C16 -115.6(3) . . . . ?
N2 Ru2 N4 C16 56.1(3) . . . . ?
N7 Ru2 N4 C16 -51.5(12) . . . . ?
Ru1 Ru2 N4 C16 -23.1(3) . . . . ?
C46 Ru2 N4 C17 -40.4(3) . . . . ?
N6 Ru2 N4 C17 61.3(3) . . . . ?
N2 Ru2 N4 C17 -127.1(3) . . . . ?
N7 Ru2 N4 C17 125.4(11) . . . . ?
Ru1 Ru2 N4 C17 153.7(3) . . . . ?
N8 Ru1 N5 C27 62.5(3) . . . . ?
N1 Ru1 N5 C27 -82.2(11) . . . . ?
C45 Ru1 N5 C27 157.4(3) . . . . ?
N3 Ru1 N5 C27 -112.2(3) . . . . ?
Ru2 Ru1 N5 C27 -28.8(3) . . . . ?
N8 Ru1 N5 C23 -113.6(3) . . . . ?
N1 Ru1 N5 C23 101.8(11) . . . . ?
C45 Ru1 N5 C23 -18.7(3) . . . . ?
N3 Ru1 N5 C23 71.7(3) . . . . ?
Ru2 Ru1 N5 C23 155.2(3) . . . . ?
N4 Ru2 N6 C27 61.5(3) . . . . ?
C46 Ru2 N6 C27 161.5(3) . . . . ?
N2 Ru2 N6 C27 -46.1(10) . . . . ?
N7 Ru2 N6 C27 -112.1(3) . . . . ?
Ru1 Ru2 N6 C27 -29.6(3) . . . . ?
N4 Ru2 N6 C28 -125.1(3) . . . . ?
C46 Ru2 N6 C28 -25.1(4) . . . . ?
N2 Ru2 N6 C28 127.3(8) . . . . ?
N7 Ru2 N6 C28 61.3(3) . . . . ?
Ru1 Ru2 N6 C28 143.8(3) . . . . ?
N4 Ru2 N7 C34 -163.5(10) . . . . ?
C46 Ru2 N7 C34 2.4(4) . . . . ?
N6 Ru2 N7 C34 -99.1(4) . . . . ?
N2 Ru2 N7 C34 89.0(4) . . . . ?
Ru1 Ru2 N7 C34 167.9(4) . . . . ?
N4 Ru2 N7 C38 4.4(13) . . . . ?
C46 Ru2 N7 C38 170.4(4) . . . . ?
N6 Ru2 N7 C38 68.9(3) . . . . ?
N2 Ru2 N7 C38 -103.1(3) . . . . ?
Ru1 Ru2 N7 C38 -24.1(3) . . . . ?
N1 Ru1 N8 C38 75.4(3) . . . . ?
C45 Ru1 N8 C38 171.8(3) . . . . ?
N3 Ru1 N8 C38 -44.5(14) . . . . ?
N5 Ru1 N8 C38 -100.3(3) . . . . ?
Ru2 Ru1 N8 C38 -20.4(3) . . . . ?
N1 Ru1 N8 C39 -105.9(3) . . . . ?
C45 Ru1 N8 C39 -9.5(3) . . . . ?
N3 Ru1 N8 C39 134.2(11) . . . . ?
N5 Ru1 N8 C39 78.5(3) . . . . ?
Ru2 Ru1 N8 C39 158.3(3) . . . . ?
C5 N1 C1 C2 -1.7(8) . . . . ?
Ru1 N1 C1 C2 171.0(5) . . . . ?
N1 C1 C2 C3 -1.1(10) . . . . ?
C1 C2 C3 C4 2.5(10) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C6 N2 C5 N1 -172.4(4) . . . . ?
Ru2 N2 C5 N1 8.9(6) . . . . ?
C6 N2 C5 C4 8.2(6) . . . . ?
Ru2 N2 C5 C4 -170.5(4) . . . . ?
C1 N1 C5 N2 -176.3(4) . . . . ?
Ru1 N1 C5 N2 10.4(5) . . . . ?
C1 N1 C5 C4 3.1(7) . . . . ?
Ru1 N1 C5 C4 -170.2(3) . . . . ?
C3 C4 C5 N2 177.6(5) . . . . ?
C3 C4 C5 N1 -1.8(8) . . . . ?
C5 N2 C6 C7 85.8(5) . . . . ?
Ru2 N2 C6 C7 -95.5(4) . . . . ?
C5 N2 C6 C11 -90.4(5) . . . . ?
Ru2 N2 C6 C11 88.3(5) . . . . ?
C11 C6 C7 F1' 175.7(6) . . . . ?
N2 C6 C7 F1' -0.7(8) . . . . ?
C11 C6 C7 C8 -0.3(7) . . . . ?
N2 C6 C7 C8 -176.7(4) . . . . ?
F1' C7 C8 C9 -176.1(6) . . . . ?
C6 C7 C8 C9 -0.1(8) . . . . ?
C7 C8 C9 C10 0.3(8) . . . . ?
C8 C9 C10 C11 -0.1(8) . . . . ?
C7 C6 C11 F1 -176.9(5) . . . . ?
N2 C6 C11 F1 -0.5(7) . . . . ?
C7 C6 C11 C10 0.5(7) . . . . ?
N2 C6 C11 C10 176.9(4) . . . . ?
C9 C10 C11 F1 177.1(5) . . . . ?
C9 C10 C11 C6 -0.3(8) . . . . ?
C16 N3 C12 C13 -2.0(6) . . . . ?
Ru1 N3 C12 C13 171.4(4) . . . . ?
N3 C12 C13 C14 -0.9(7) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C13 C14 C15 C16 1.4(7) . . . . ?
C17 N4 C16 N3 -165.9(4) . . . . ?
Ru2 N4 C16 N3 11.1(5) . . . . ?
C17 N4 C16 C15 15.6(6) . . . . ?
Ru2 N4 C16 C15 -167.4(3) . . . . ?
C12 N3 C16 N4 -174.0(4) . . . . ?
Ru1 N3 C16 N4 12.7(5) . . . . ?
C12 N3 C16 C15 4.5(6) . . . . ?
Ru1 N3 C16 C15 -168.7(3) . . . . ?
C14 C15 C16 N4 174.2(4) . . . . ?
C14 C15 C16 N3 -4.3(6) . . . . ?
C16 N4 C17 C22 -112.9(5) . . . . ?
Ru2 N4 C17 C22 70.3(5) . . . . ?
C16 N4 C17 C18 69.9(5) . . . . ?
Ru2 N4 C17 C18 -107.0(4) . . . . ?
C22 C17 C18 F2 177.7(4) . . . . ?
N4 C17 C18 F2 -4.9(6) . . . . ?
C22 C17 C18 C19 -0.4(7) . . . . ?
N4 C17 C18 C19 177.0(4) . . . . ?
F2 C18 C19 C20 -178.6(5) . . . . ?
C17 C18 C19 C20 -0.5(8) . . . . ?
C18 C19 C20 C21 1.2(9) . . . . ?
C19 C20 C21 C22 -1.0(8) . . . . ?
C18 C17 C22 F2' -167.1(10) . . . . ?
N4 C17 C22 F2' 15.6(11) . . . . ?
C18 C17 C22 C21 0.6(7) . . . . ?
N4 C17 C22 C21 -176.7(4) . . . . ?
C20 C21 C22 F2' 168.6(9) . . . . ?
C20 C21 C22 C17 0.1(8) . . . . ?
C27 N5 C23 C24 -5.2(6) . . . . ?
Ru1 N5 C23 C24 171.1(4) . . . . ?
N5 C23 C24 C25 -0.5(7) . . . . ?
C23 C24 C25 C26 3.2(7) . . . . ?
C24 C25 C26 C27 -0.1(7) . . . . ?
C23 N5 C27 N6 -168.6(4) . . . . ?
Ru1 N5 C27 N6 15.3(5) . . . . ?
C23 N5 C27 C26 8.2(6) . . . . ?
Ru1 N5 C27 C26 -168.0(3) . . . . ?
C28 N6 C27 N5 -159.6(4) . . . . ?
Ru2 N6 C27 N5 14.2(5) . . . . ?
C28 N6 C27 C26 23.7(6) . . . . ?
Ru2 N6 C27 C26 -162.5(3) . . . . ?
C25 C26 C27 N5 -5.8(6) . . . . ?
C25 C26 C27 N6 170.8(4) . . . . ?
C27 N6 C28 C29 -122.4(5) . . . . ?
Ru2 N6 C28 C29 64.3(5) . . . . ?
C27 N6 C28 C33 59.7(6) . . . . ?
Ru2 N6 C28 C33 -113.6(4) . . . . ?
C33 C28 C29 F3' -165.0(10) . . . . ?
N6 C28 C29 F3' 17.1(11) . . . . ?
C33 C28 C29 C30 0.0(7) . . . . ?
N6 C28 C29 C30 -178.0(4) . . . . ?
F3' C29 C30 C31 165.7(10) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C29 C30 C31 C32 -1.3(9) . . . . ?
C30 C31 C32 C33 1.8(9) . . . . ?
C31 C32 C33 F3 -178.3(5) . . . . ?
C31 C32 C33 C28 -1.5(9) . . . . ?
C29 C28 C33 F3 177.3(5) . . . . ?
N6 C28 C33 F3 -4.7(7) . . . . ?
C29 C28 C33 C32 0.6(8) . . . . ?
N6 C28 C33 C32 178.6(5) . . . . ?
C38 N7 C34 C35 -3.2(8) . . . . ?
Ru2 N7 C34 C35 165.2(5) . . . . ?
N7 C34 C35 C36 -1.0(10) . . . . ?
C34 C35 C36 C37 3.4(10) . . . . ?
C35 C36 C37 C38 -1.6(9) . . . . ?
C39 N8 C38 N7 -172.4(4) . . . . ?
Ru1 N8 C38 N7 6.4(5) . . . . ?
C39 N8 C38 C37 7.5(6) . . . . ?
Ru1 N8 C38 C37 -173.7(4) . . . . ?
C34 N7 C38 N8 -175.2(4) . . . . ?
Ru2 N7 C38 N8 16.3(5) . . . . ?
C34 N7 C38 C37 4.9(7) . . . . ?
Ru2 N7 C38 C37 -163.5(4) . . . . ?
C36 C37 C38 N8 177.5(5) . . . . ?
C36 C37 C38 N7 -2.7(8) . . . . ?
C38 N8 C39 C40 92.2(5) . . . . ?
Ru1 N8 C39 C40 -86.6(5) . . . . ?
C38 N8 C39 C44 -91.1(5) . . . . ?
Ru1 N8 C39 C44 90.1(5) . . . . ?
C44 C39 C40 F4' 178.7(8) . . . . ?
N8 C39 C40 F4' -4.5(10) . . . . ?
C44 C39 C40 C41 -0.3(7) . . . . ?
N8 C39 C40 C41 176.6(4) . . . . ?
F4' C40 C41 C42 -178.7(8) . . . . ?
C39 C40 C41 C42 0.3(8) . . . . ?
C40 C41 C42 C43 -0.5(8) . . . . ?
C41 C42 C43 C44 0.6(9) . . . . ?
C42 C43 C44 F4 178.3(6) . . . . ?
C42 C43 C44 C39 -0.6(9) . . . . ?
C40 C39 C44 F4 -178.5(5) . . . . ?
N8 C39 C44 F4 4.7(8) . . . . ?
C40 C39 C44 C43 0.4(8) . . . . ?
N8 C39 C44 C43 -176.5(5) . . . . ?
N8 Ru1 C45 N9 -97(3) . . . . ?
N1 Ru1 C45 N9 -1(3) . . . . ?
N3 Ru1 C45 N9 87(3) . . . . ?
N5 Ru1 C45 N9 172(3) . . . . ?
Ru2 Ru1 C45 N9 146(3) . . . . ?
N4 Ru2 C46 N10 39(6) . . . . ?
N6 Ru2 C46 N10 -54(6) . . . . ?
N2 Ru2 C46 N10 130(6) . . . . ?
N7 Ru2 C46 N10 -139(6) . . . . ?
Ru1 Ru2 C46 N10 165(6) . . . . ?
