#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101778.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_4101778
loop_
_publ_author_name
'Alexander Laskavy'
'Linda J. W. Shimon'
'Leonid Konstantinovski'
'Mark A. Iron'
'Ronny Neumann'
_publ_section_title
;
 Activation of Molecular Oxygen by a Dioxygenase Pathway by a Ruthenium
 Bis-bipyridine Compound with a Proximal Selenium Site
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              517
_journal_page_last               523
_journal_paper_doi               10.1021/ja9047027
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         '6(C44H32N4O2RuSe4),29(CHCl3),6(F6 P),6Cl'
_chemical_formula_sum            'C293 H221 Cl93 F36 N24 O12 P6 Ru6 Se24'
_chemical_formula_weight         10938.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.34
_cell_angle_beta                 99.34
_cell_angle_gamma                99.34
_cell_formula_units_Z            1
_cell_length_a                   21.8438(4)
_cell_length_b                   21.8438(4)
_cell_length_c                   21.8438(4)
_cell_measurement_reflns_used    12593
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.63
_cell_volume                     9956.0(3)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker KappaApexII CCD'
_diffrn_measurement_method       'phi and omega 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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            97880
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    3.136
_exptl_absorpt_correction_T_max  0.8590
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5318
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.876
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         12593
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0879P)²+101.6738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1984
_reflns_number_gt                8329
_reflns_number_total             12593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9047027_si_003.cif
_cod_data_source_block           n189
_cod_original_cell_volume        9956.3(3)
_cod_original_sg_symbol_Hall     '-R 3'
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4101778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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 0.61920(3) 0.95518(3) 0.28622(3) 0.02294(16) Uani 1 1 d . . .
Se1 Se 0.46994(4) 0.93342(4) 0.25090(4) 0.0262(2) Uani 1 1 d . . .
Se2 Se 0.77336(4) 0.95528(5) 0.36748(4) 0.0392(2) Uani 1 1 d . . .
Se3 Se 0.70172(4) 1.08399(4) 0.27644(4) 0.0320(2) Uani 1 1 d . . .
Se4 Se 0.55356(4) 0.79329(4) 0.27092(4) 0.0309(2) Uani 1 1 d . . .
O2 O 0.6377(3) 1.0272(3) 0.2352(3) 0.0303(13) Uani 1 1 d . . .
O1 O 0.5354(3) 0.9876(3) 0.2949(3) 0.0286(13) Uani 1 1 d . . .
N1 N 0.5715(3) 0.9040(3) 0.2028(3) 0.0246(14) Uani 1 1 d . . .
N2 N 0.6595(3) 1.0210(3) 0.3636(3) 0.0246(14) Uani 1 1 d . . .
N3 N 0.6037(3) 0.9043(3) 0.3578(3) 0.0238(14) Uani 1 1 d . . .
N4 N 0.6914(3) 0.9175(3) 0.2520(3) 0.0264(15) Uani 1 1 d . . .
C1 C 0.4283(4) 0.9911(4) 0.2095(4) 0.0276(18) Uani 1 1 d . . .
C2 C 0.4652(4) 1.0404(4) 0.1930(4) 0.035(2) Uani 1 1 d . . .
H2A H 0.5096 1.0429 0.1974 0.041 Uiso 1 1 calc R . .
C3 C 0.4370(5) 1.0863(4) 0.1697(5) 0.039(2) Uani 1 1 d . . .
H3A H 0.4617 1.1201 0.1568 0.047 Uiso 1 1 calc R . .
C4 C 0.3727(5) 1.0829(5) 0.1653(5) 0.047(2) Uani 1 1 d . . .
H4A H 0.3534 1.1154 0.1510 0.056 Uiso 1 1 calc R . .
C5 C 0.3363(5) 1.0327(5) 0.1815(5) 0.044(2) Uani 1 1 d . . .
H5A H 0.2919 1.0300 0.1770 0.053 Uiso 1 1 calc R . .
C6 C 0.3638(4) 0.9862(5) 0.2042(4) 0.038(2) Uani 1 1 d . . .
H6A H 0.3389 0.9516 0.2158 0.045 Uiso 1 1 calc R . .
C7 C 0.5096(4) 0.9000(4) 0.1823(4) 0.0257(17) Uani 1 1 d . . .
C8 C 0.4786(4) 0.8747(4) 0.1214(4) 0.0322(19) Uani 1 1 d . . .
H8A H 0.4343 0.8718 0.1091 0.039 Uiso 1 1 calc R . .
C9 C 0.5145(4) 0.8537(4) 0.0787(4) 0.033(2) Uani 1 1 d . . .
H9A H 0.4949 0.8372 0.0357 0.040 Uiso 1 1 calc R . .
C10 C 0.5794(4) 0.8564(4) 0.0981(4) 0.0288(18) Uani 1 1 d . . .
H10A H 0.6042 0.8411 0.0693 0.035 Uiso 1 1 calc R . .
C11 C 0.6065(4) 0.8823(4) 0.1613(4) 0.0284(18) Uani 1 1 d . . .
C12 C 0.6735(4) 0.8883(4) 0.1892(4) 0.0260(17) Uani 1 1 d . . .
C13 C 0.7152(4) 0.8653(4) 0.1545(4) 0.0299(19) Uani 1 1 d . . .
H13A H 0.7012 0.8462 0.1111 0.036 Uiso 1 1 calc R . .
C14 C 0.7780(4) 0.8704(5) 0.1838(4) 0.038(2) Uani 1 1 d . . .
H14A H 0.8075 0.8549 0.1609 0.046 Uiso 1 1 calc R . .
C15 C 0.7960(4) 0.8986(5) 0.2468(4) 0.036(2) Uani 1 1 d . . .
H15A H 0.8385 0.9029 0.2680 0.044 Uiso 1 1 calc R . .
C16 C 0.7518(4) 0.9207(4) 0.2794(4) 0.0301(19) Uani 1 1 d . . .
C17 C 0.8637(4) 0.9624(4) 0.3805(4) 0.0295(18) Uani 1 1 d . . .
C18 C 0.9002(4) 1.0108(4) 0.3610(4) 0.033(2) Uani 1 1 d . . .
H18A H 0.8803 1.0381 0.3381 0.040 Uiso 1 1 calc R . .
C19 C 0.9646(5) 1.0195(5) 0.3744(4) 0.040(2) Uani 1 1 d . . .
H19A H 0.9894 1.0531 0.3614 0.048 Uiso 1 1 calc R . .
C20 C 0.9936(5) 0.9793(5) 0.4071(5) 0.044(2) Uani 1 1 d . . .
H20A H 1.0384 0.9857 0.4171 0.053 Uiso 1 1 calc R . .
C21 C 0.9579(5) 0.9305(5) 0.4249(5) 0.052(3) Uani 1 1 d . . .
H21A H 0.9780 0.9025 0.4465 0.062 Uiso 1 1 calc R . .
C22 C 0.8919(4) 0.9213(4) 0.4118(5) 0.039(2) Uani 1 1 d . . .
H22A H 0.8670 0.8874 0.4242 0.047 Uiso 1 1 calc R . .
C23 C 0.6668(5) 1.1567(4) 0.2637(4) 0.039(2) Uani 1 1 d . . .
C24 C 0.7024(6) 1.2055(5) 0.2434(5) 0.051(3) Uani 1 1 d . . .
H24A H 0.7456 1.2057 0.2415 0.061 Uiso 1 1 calc R . .
C25 C 0.6741(7) 1.2535(6) 0.2261(5) 0.075(5) Uani 1 1 d . . .
H25A H 0.6974 1.2867 0.2110 0.090 Uiso 1 1 calc R . .
C26 C 0.6099(7) 1.2537(5) 0.2306(5) 0.065(4) Uani 1 1 d . . .
H26A H 0.5905 1.2872 0.2192 0.078 Uiso 1 1 calc R . .
C27 C 0.5762(6) 1.2055(5) 0.2514(5) 0.059(3) Uani 1 1 d . . .
H27A H 0.5335 1.2059 0.2550 0.071 Uiso 1 1 calc R . .
C28 C 0.6041(5) 1.1561(5) 0.2674(5) 0.045(2) Uani 1 1 d . . .
H28A H 0.5803 1.1222 0.2809 0.054 Uiso 1 1 calc R . .
C29 C 0.6871(4) 1.0807(4) 0.3613(4) 0.0295(18) Uani 1 1 d . . .
C30 C 0.7054(4) 1.1282(4) 0.4125(4) 0.038(2) Uani 1 1 d . . .
H30A H 0.7260 1.1690 0.4093 0.045 Uiso 1 1 calc R . .
C31 C 0.6932(5) 1.1153(4) 0.4702(4) 0.039(2) Uani 1 1 d . . .
H31A H 0.7038 1.1480 0.5068 0.047 Uiso 1 1 calc R . .
C32 C 0.6659(4) 1.0555(4) 0.4742(4) 0.035(2) Uani 1 1 d . . .
H32A H 0.6582 1.0462 0.5136 0.042 Uiso 1 1 calc R . .
C33 C 0.6493(4) 1.0080(4) 0.4196(4) 0.0279(18) Uani 1 1 d . . .
C34 C 0.6196(4) 0.9418(4) 0.4169(3) 0.0234(16) Uani 1 1 d . . .
C35 C 0.6102(4) 0.9194(4) 0.4710(4) 0.0330(19) Uani 1 1 d . . .
H35A H 0.6209 0.9469 0.5112 0.040 Uiso 1 1 calc R . .
C36 C 0.5851(4) 0.8567(4) 0.4654(4) 0.033(2) Uani 1 1 d . . .
H36A H 0.5793 0.8399 0.5020 0.040 Uiso 1 1 calc R . .
C37 C 0.5684(4) 0.8181(4) 0.4066(4) 0.0289(18) Uani 1 1 d . . .
H37A H 0.5504 0.7746 0.4022 0.035 Uiso 1 1 calc R . .
C38 C 0.5780(4) 0.8434(4) 0.3539(4) 0.0279(18) Uani 1 1 d . . .
C39 C 0.5146(5) 0.7164(4) 0.2914(4) 0.037(2) Uani 1 1 d . . .
C40 C 0.4502(5) 0.7065(5) 0.2945(4) 0.043(2) Uani 1 1 d . . .
H40A H 0.4262 0.7380 0.2866 0.051 Uiso 1 1 calc R . .
C41 C 0.4214(6) 0.6507(5) 0.3094(5) 0.050(3) Uani 1 1 d . . .
H41A H 0.3778 0.6436 0.3115 0.060 Uiso 1 1 calc R . .
C42 C 0.4571(7) 0.6054(6) 0.3210(6) 0.065(3) Uani 1 1 d . . .
H42A H 0.4379 0.5674 0.3317 0.078 Uiso 1 1 calc R . .
C43 C 0.5201(6) 0.6150(5) 0.3174(5) 0.057(3) Uani 1 1 d . . .
H43A H 0.5438 0.5833 0.3252 0.069 Uiso 1 1 calc R . .
C44 C 0.5492(5) 0.6699(4) 0.3026(4) 0.042(2) Uani 1 1 d . . .
H44A H 0.5928 0.6761 0.3001 0.050 Uiso 1 1 calc R . .
P3 P 0.76684(13) 0.92623(13) 0.57903(14) 0.0481(7) Uani 1 1 d . . .
F3 F 0.8378(3) 0.9462(3) 0.5715(3) 0.0577(16) Uani 1 1 d . . .
F4 F 0.7805(3) 0.9831(3) 0.6392(3) 0.0652(18) Uani 1 1 d . . .
F1 F 0.7458(3) 0.9725(3) 0.5350(3) 0.0583(16) Uani 1 1 d . . .
F5 F 0.7884(3) 0.8808(3) 0.6251(3) 0.0658(18) Uani 1 1 d . . .
F2 F 0.7543(3) 0.8697(3) 0.5212(3) 0.0691(19) Uani 1 1 d . . .
F6 F 0.6969(3) 0.9082(4) 0.5899(4) 0.072(2) Uani 1 1 d . . .
C100 C 0.7595(5) 0.8691(6) -0.0363(5) 0.053(3) Uani 1 1 d . . .
H10B H 0.7273 0.8331 -0.0635 0.063 Uiso 1 1 calc R . .
Cl1 Cl 0.80902(18) 0.84050(18) 0.01894(14) 0.0765(10) Uani 1 1 d . . .
Cl2 Cl 0.72122(16) 0.92336(14) 0.00292(15) 0.0641(8) Uani 1 1 d . . .
Cl3 Cl 0.80365(17) 0.90808(19) -0.08373(17) 0.0777(10) Uani 1 1 d . . .
C101 C 0.6586(4) 0.6485(4) 0.1318(4) 0.035(2) Uani 1 1 d . . .
H10C H 0.7036 0.6450 0.1457 0.042 Uiso 1 1 d . . .
Cl4 Cl 0.64866(12) 0.66101(16) 0.05371(13) 0.0568(7) Uani 1 1 d . . .
Cl5 Cl 0.61000(13) 0.57803(12) 0.13578(14) 0.0538(7) Uani 1 1 d . . .
Cl6A Cl 0.6406(2) 0.7083(2) 0.1880(2) 0.0375(12) Uiso 0.60 1 d P . .
Cl6B Cl 0.6436(3) 0.7185(3) 0.1724(3) 0.0295(15) Uiso 0.40 1 d P . .
C102 C 0.8196(7) 0.0317(6) 0.1411(7) 0.073(4) Uani 1 1 d . . .
H102 H 0.8232 -0.0130 0.1431 0.087 Uiso 1 1 calc R A 1
Cl7 Cl 0.74015(16) 0.03749(15) 0.13057(15) 0.0656(8) Uani 1 1 d . B .
Cl8A Cl 0.8592(5) 0.0808(6) 0.2127(6) 0.059(2) Uani 0.50 1 d P B 1
Cl9A Cl 0.8528(6) 0.0539(5) 0.0765(5) 0.067(3) Uani 0.50 1 d P B 1
Cl9B Cl 0.8591(15) 0.0515(13) 0.0834(14) 0.210(13) Uani 0.50 1 d P B 2
Cl8B Cl 0.8665(12) 0.0745(14) 0.2108(13) 0.190(11) Uani 0.50 1 d P B 2
C104 C 0.5029(5) 0.0940(5) 0.3882(5) 0.052(3) Uani 1 1 d . . .
H104 H 0.5214 0.0741 0.3528 0.062 Uiso 1 1 calc R C 1
Cl10 Cl 0.49895(13) 0.04124(13) 0.44082(13) 0.0538(7) Uani 1 1 d . D .
Cl11 Cl 0.42737(15) 0.10258(15) 0.35507(15) 0.0638(8) Uiso 1 1 d . D .
Cl12 Cl 0.5465(3) 0.1700(3) 0.4149(3) 0.0480(15) Uiso 0.50 1 d P D 1
Cl13 Cl 0.5509(3) 0.1652(3) 0.4373(3) 0.0507(16) Uiso 0.50 1 d P D 2
C105 C 0.6714(5) 0.7412(7) 0.5404(4) 0.051(5) Uiso 0.50 1 d PD . .
H105 H 0.6960 0.7883 0.5822 0.062 Uiso 0.50 1 d P . .
Cl16 Cl 0.7409(3) 0.7141(4) 0.5642(4) 0.0805(19) Uiso 0.50 1 d PD . .
Cl15 Cl 0.6314(3) 0.6955(2) 0.4654(2) 0.0541(13) Uani 0.50 1 d PD . .
Cl17 Cl 0.6311(6) 0.7304(6) 0.6008(6) 0.057(3) Uiso 0.25 1 d PD . .
Cl18 Cl 0.6132(6) 0.7416(7) 0.5878(7) 0.065(4) Uiso 0.25 1 d PD . .
C106 C 0.2496(17) 0.2496(17) 0.2496(17) 0.065(11) Uiso 0.50 3 d SP . .
H106 H 0.2818 0.2818 0.2818 0.078 Uiso 0.50 3 calc SPR . .
C107 C 0.216(2) 0.216(2) 0.216(2) 0.092(16) Uiso 0.50 3 d SP . .
H107 H 0.1843 0.1843 0.1843 0.110 Uiso 0.50 3 calc SPR . .
Cl19 Cl 0.35138(11) 0.82595(11) 0.18362(10) 0.0388(5) Uani 1 1 d . . .
Cl14 Cl 0.2669(2) 0.1740(2) 0.2539(2) 0.1044(14) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 '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
_geom_angle_publ_flag
N1 Ru1 N2 168.2(3) . . ?
N1 Ru1 N4 79.7(3) . . ?
N2 Ru1 N4 107.2(3) . . ?
N1 Ru1 O1 86.0(2) . . ?
N2 Ru1 O1 86.1(2) . . ?
N4 Ru1 O1 164.6(2) . . ?
N1 Ru1 O2 84.8(2) . . ?
N2 Ru1 O2 86.0(2) . . ?
N4 Ru1 O2 87.3(2) . . ?
O1 Ru1 O2 85.8(2) . . ?
N1 Ru1 N3 109.2(3) . . ?
N2 Ru1 N3 79.1(3) . . ?
N4 Ru1 N3 102.1(2) . . ?
O1 Ru1 N3 87.8(2) . . ?
O2 Ru1 N3 164.2(2) . . ?
O1 Se1 C1 98.1(3) . . ?
O1 Se1 C7 97.7(3) . . ?
C1 Se1 C7 98.1(3) . . ?
C16 Se2 C17 99.7(3) . . ?
O2 Se3 C23 97.7(3) . . ?
O2 Se3 C29 98.2(3) . . ?
C23 Se3 C29 99.0(4) . . ?
C38 Se4 C39 98.9(4) . . ?
Se3 O2 Ru1 110.4(3) . . ?
Se1 O1 Ru1 111.3(3) . . ?
C7 N1 C11 118.7(7) . . ?
C7 N1 Ru1 123.6(5) . . ?
C11 N1 Ru1 116.6(5) . . ?
C33 N2 C29 118.6(7) . . ?
C33 N2 Ru1 117.3(5) . . ?
C29 N2 Ru1 123.1(5) . . ?
C38 N3 C34 116.9(7) . . ?
C38 N3 Ru1 130.3(5) . . ?
C34 N3 Ru1 112.6(5) . . ?
C16 N4 C12 116.6(7) . . ?
C16 N4 Ru1 131.0(5) . . ?
C12 N4 Ru1 112.3(5) . . ?
C2 C1 C6 122.0(8) . . ?
C2 C1 Se1 118.0(6) . . ?
C6 C1 Se1 119.5(7) . . ?
C1 C2 C3 119.1(9) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 119.7(9) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C5 C4 C3 120.3(9) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.5(9) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C1 C6 C5 118.3(9) . . ?
C1 C6 H6A 120.8 . . ?
C5 C6 H6A 120.8 . . ?
N1 C7 C8 124.1(8) . . ?
N1 C7 Se1 110.8(5) . . ?
C8 C7 Se1 125.1(6) . . ?
C7 C8 C9 117.3(8) . . ?
C7 C8 H8A 121.4 . . ?
C9 C8 H8A 121.4 . . ?
C8 C9 C10 120.6(8) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C11 C10 C9 117.8(8) . . ?
C11 C10 H10A 121.1 . . ?
C9 C10 H10A 121.1 . . ?
N1 C11 C10 121.5(8) . . ?
N1 C11 C12 114.0(7) . . ?
C10 C11 C12 124.5(8) . . ?
C13 C12 N4 122.8(7) . . ?
C13 C12 C11 121.7(7) . . ?
N4 C12 C11 115.5(7) . . ?
C12 C13 C14 119.4(8) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
C15 C14 C13 118.2(8) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
C14 C15 C16 119.8(8) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
N4 C16 C15 123.2(7) . . ?
N4 C16 Se2 115.6(6) . . ?
C15 C16 Se2 121.2(6) . . ?
C22 C17 C18 120.4(8) . . ?
C22 C17 Se2 119.9(7) . . ?
C18 C17 Se2 119.6(6) . . ?
C19 C18 C17 120.3(8) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 119.8(9) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C21 C20 C19 120.1(9) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 120.5(9) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C17 C22 C21 118.8(9) . . ?
C17 C22 H22A 120.6 . . ?
C21 C22 H22A 120.6 . . ?
C28 C23 C24 121.3(10) . . ?
C28 C23 Se3 119.0(7) . . ?
C24 C23 Se3 119.3(8) . . ?
C25 C24 C23 118.9(12) . . ?
C25 C24 H24A 120.5 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 120.1(11) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C27 C26 C25 119.7(11) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 120.4(12) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C23 C28 C27 119.5(10) . . ?
C23 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
C30 C29 N2 123.6(8) . . ?
C30 C29 Se3 126.7(7) . . ?
N2 C29 Se3 109.6(6) . . ?
C29 C30 C31 117.8(8) . . ?
C29 C30 H30A 121.1 . . ?
C31 C30 H30A 121.1 . . ?
C32 C31 C30 119.9(8) . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C33 119.4(8) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
N2 C33 C32 120.6(8) . . ?
N2 C33 C34 114.2(7) . . ?
C32 C33 C34 125.2(8) . . ?
N3 C34 C35 123.0(7) . . ?
N3 C34 C33 115.5(7) . . ?
C35 C34 C33 121.6(7) . . ?
C36 C35 C34 118.5(8) . . ?
C36 C35 H35A 120.7 . . ?
C34 C35 H35A 120.7 . . ?
C35 C36 C37 119.8(8) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C36 C37 C38 119.2(8) . . ?
C36 C37 H37A 120.4 . . ?
C38 C37 H37A 120.4 . . ?
N3 C38 C37 122.6(7) . . ?
N3 C38 Se4 116.0(6) . . ?
C37 C38 Se4 121.5(6) . . ?
C44 C39 C40 119.7(9) . . ?
C44 C39 Se4 120.7(7) . . ?
C40 C39 Se4 119.6(7) . . ?
C41 C40 C39 120.0(10) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C42 C41 C40 119.2(11) . . ?
C42 C41 H41A 120.4 . . ?
C40 C41 H41A 120.4 . . ?
C43 C42 C41 120.7(11) . . ?
C43 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C42 C43 C44 120.8(11) . . ?
C42 C43 H43A 119.6 . . ?
C44 C43 H43A 119.6 . . ?
C43 C44 C39 119.6(10) . . ?
C43 C44 H44A 120.2 . . ?
C39 C44 H44A 120.2 . . ?
F2 P3 F1 91.8(4) . . ?
F2 P3 F6 91.3(4) . . ?
F1 P3 F6 90.6(4) . . ?
F2 P3 F3 91.3(4) . . ?
F1 P3 F3 90.2(3) . . ?
F6 P3 F3 177.2(5) . . ?
F2 P3 F5 89.7(4) . . ?
F1 P3 F5 178.6(4) . . ?
F6 P3 F5 89.3(4) . . ?
F3 P3 F5 89.8(4) . . ?
F2 P3 F4 178.7(4) . . ?
F1 P3 F4 89.5(4) . . ?
F6 P3 F4 89.0(4) . . ?
F3 P3 F4 88.4(4) . . ?
F5 P3 F4 89.1(4) . . ?
Cl1 C100 Cl2 109.8(6) . . ?
Cl1 C100 Cl3 110.4(6) . . ?
Cl2 C100 Cl3 108.0(7) . . ?
Cl1 C100 H10B 109.5 . . ?
Cl2 C100 H10B 109.5 . . ?
Cl3 C100 H10B 109.5 . . ?
Cl6B C101 Cl5 117.1(6) . . ?
Cl6B C101 Cl4 101.9(5) . . ?
Cl5 C101 Cl4 110.4(5) . . ?
Cl5 C101 Cl6A 105.9(5) . . ?
Cl4 C101 Cl6A 115.6(5) . . ?
Cl6B C101 H10C 110.4 . . ?
Cl5 C101 H10C 108.4 . . ?
Cl4 C101 H10C 108.4 . . ?
Cl6A C101 H10C 108.1 . . ?
Cl9B C102 Cl8B 104.7(15) . . ?
Cl9B C102 Cl7 116.5(15) . . ?
Cl8B C102 Cl7 115.7(13) . . ?
Cl9B C102 Cl8A 107.5(12) . . ?
Cl7 C102 Cl8A 108.4(8) . . ?
Cl8B C102 Cl9A 108.7(11) . . ?
Cl7 C102 Cl9A 110.2(9) . . ?
Cl8A C102 Cl9A 110.8(8) . . ?
Cl9B C102 H102 106.0 . . ?
Cl8B C102 H102 103.7 . . ?
Cl7 C102 H102 109.1 . . ?
Cl8A C102 H102 109.1 . . ?
Cl9A C102 H102 109.1 . . ?
Cl12 C104 Cl11 105.7(6) . . ?
Cl12 C104 Cl10 119.5(7) . . ?
Cl11 C104 Cl10 110.7(6) . . ?
Cl11 C104 Cl13 113.8(6) . . ?
Cl10 C104 Cl13 102.9(6) . . ?
Cl12 C104 H104 106.7 . . ?
Cl11 C104 H104 106.7 . . ?
Cl10 C104 H104 106.7 . . ?
Cl13 C104 H104 115.6 . . ?
Cl17 C105 Cl16 102.3(8) . . ?
Cl16 C105 Cl18 120.6(9) . . ?
Cl17 C105 Cl15 113.5(8) . . ?
Cl16 C105 Cl15 109.2(7) . . ?
Cl18 C105 Cl15 105.1(8) . . ?
Cl17 C105 H105 76.9 . . ?
Cl16 C105 H105 84.5 . . ?
Cl18 C105 H105 79.2 . . ?
Cl15 C105 H105 159.4 . . ?
Cl18 Cl17 C105 84.8(13) . . ?
Cl17 Cl18 C105 76.8(13) . . ?
Cl14 C106 Cl14 110.4(15) 2 3 ?
Cl14 C106 Cl14 110.4(15) 2 . ?
Cl14 C106 Cl14 110.4(15) 3 . ?
Cl14 C106 H106 108.5 2 . ?
Cl14 C106 H106 108.5 3 . ?
Cl14 C106 H106 108.5 . . ?
Cl14 C107 Cl14 112.9(18) . 2 ?
Cl14 C107 Cl14 113.0(18) . 3 ?
Cl14 C107 Cl14 113.0(18) 2 3 ?
Cl14 C107 H107 105.7 . . ?
Cl14 C107 H107 105.7 2 . ?
Cl14 C107 H107 105.7 3 . ?
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 2.000(6) . ?
Ru1 N2 2.004(6) . ?
Ru1 N4 2.080(7) . ?
Ru1 O1 2.093(5) . ?
Ru1 O2 2.096(6) . ?
Ru1 N3 2.099(7) . ?
Se1 O1 1.733(5) . ?
Se1 C1 1.925(8) . ?
Se1 C7 1.949(8) . ?
Se2 C16 1.901(8) . ?
Se2 C17 1.925(8) . ?
Se3 O2 1.723(6) . ?
Se3 C23 1.909(10) . ?
Se3 C29 1.942(8) . ?
Se4 C38 1.902(8) . ?
Se4 C39 1.910(10) . ?
N1 C7 1.339(10) . ?
N1 C11 1.353(10) . ?
N2 C33 1.343(10) . ?
N2 C29 1.359(10) . ?
N3 C38 1.342(10) . ?
N3 C34 1.370(10) . ?
N4 C16 1.343(10) . ?
N4 C12 1.381(10) . ?
C1 C2 1.371(12) . ?
C1 C6 1.379(12) . ?
C2 C3 1.383(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.377(15) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(13) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.370(11) . ?
C8 C9 1.384(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.401(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.468(11) . ?
C12 C13 1.378(11) . ?
C13 C14 1.395(12) . ?
C13 H13A 0.9500 . ?
C14 C15 1.379(12) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(11) . ?
C15 H15A 0.9500 . ?
C17 C22 1.376(12) . ?
C17 C18 1.385(12) . ?
C18 C19 1.365(13) . ?
C18 H18A 0.9500 . ?
C19 C20 1.386(14) . ?
C19 H19A 0.9500 . ?
C20 C21 1.364(15) . ?
C20 H20A 0.9500 . ?
C21 C22 1.397(14) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C28 1.384(14) . ?
C23 C24 1.392(13) . ?
C24 C25 1.374(17) . ?
C24 H24A 0.9500 . ?
C25 C26 1.42(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.367(17) . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(15) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.354(12) . ?
C30 C31 1.392(13) . ?
C30 H30A 0.9500 . ?
C31 C32 1.368(13) . ?
C31 H31A 0.9500 . ?
C32 C33 1.401(11) . ?
C32 H32A 0.9500 . ?
C33 C34 1.474(11) . ?
C34 C35 1.383(11) . ?
C35 C36 1.368(12) . ?
C35 H35A 0.9500 . ?
C36 C37 1.374(11) . ?
C36 H36A 0.9500 . ?
C37 C38 1.388(12) . ?
C37 H37A 0.9500 . ?
C39 C44 1.390(13) . ?
C39 C40 1.403(14) . ?
C40 C41 1.391(14) . ?
C40 H40A 0.9500 . ?
C41 C42 1.385(17) . ?
C41 H41A 0.9500 . ?
C42 C43 1.374(18) . ?
C42 H42A 0.9500 . ?
C43 C44 1.377(14) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
P3 F2 1.571(7) . ?
P3 F1 1.576(6) . ?
P3 F6 1.582(7) . ?
P3 F3 1.583(6) . ?
P3 F5 1.595(7) . ?
P3 F4 1.608(7) . ?
C100 Cl1 1.748(11) . ?
C100 Cl2 1.750(11) . ?
C100 Cl3 1.754(12) . ?
C100 H10B 1.0000 . ?
C101 Cl6B 1.746(10) . ?
C101 Cl5 1.747(10) . ?
C101 Cl4 1.754(9) . ?
C101 Cl6A 1.781(10) . ?
C101 H10C 0.9994 . ?
C102 Cl9B 1.71(3) . ?
C102 Cl8B 1.72(3) . ?
C102 Cl7 1.740(14) . ?
C102 Cl8A 1.75(2) . ?
C102 Cl9A 1.787(16) . ?
C102 H102 1.0000 . ?
C104 Cl12 1.731(12) . ?
C104 Cl11 1.744(12) . ?
C104 Cl10 1.756(11) . ?
C104 Cl13 1.799(12) . ?
C104 H104 1.0000 . ?
C105 Cl17 1.726(9) . ?
C105 Cl16 1.750(9) . ?
C105 Cl18 1.765(9) . ?
C105 Cl15 1.779(9) . ?
C105 H105 1.2414 . ?
Cl17 Cl18 0.559(17) . ?
C106 Cl14 1.767(17) 2 ?
C106 Cl14 1.767(17) 3 ?
C106 Cl14 1.767(17) . ?
C106 H106 1.0000 . ?
C107 Cl14 1.741(19) . ?
C107 Cl14 1.741(19) 2 ?
C107 Cl14 1.741(19) 3 ?
C107 H107 1.0000 . ?
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
C23 Se3 O2 Ru1 -135.3(4) . . . . ?
C29 Se3 O2 Ru1 -35.0(4) . . . . ?
N1 Ru1 O2 Se3 -160.7(3) . . . . ?
N2 Ru1 O2 Se3 26.6(3) . . . . ?
N4 Ru1 O2 Se3 -80.9(3) . . . . ?
O1 Ru1 O2 Se3 112.9(3) . . . . ?
N3 Ru1 O2 Se3 46.3(10) . . . . ?
C1 Se1 O1 Ru1 -132.0(3) . . . . ?
C7 Se1 O1 Ru1 -32.5(4) . . . . ?
N1 Ru1 O1 Se1 25.6(3) . . . . ?
N2 Ru1 O1 Se1 -163.1(3) . . . . ?
N4 Ru1 O1 Se1 46.8(11) . . . . ?
O2 Ru1 O1 Se1 110.6(3) . . . . ?
N3 Ru1 O1 Se1 -83.9(3) . . . . ?
N2 Ru1 N1 C7 -53.7(16) . . . . ?
N4 Ru1 N1 C7 179.5(7) . . . . ?
O1 Ru1 N1 C7 -6.1(6) . . . . ?
O2 Ru1 N1 C7 -92.3(6) . . . . ?
N3 Ru1 N1 C7 80.2(7) . . . . ?
N2 Ru1 N1 C11 113.9(13) . . . . ?
N4 Ru1 N1 C11 -12.9(6) . . . . ?
O1 Ru1 N1 C11 161.5(6) . . . . ?
O2 Ru1 N1 C11 75.3(6) . . . . ?
N3 Ru1 N1 C11 -112.2(6) . . . . ?
N1 Ru1 N2 C33 125.3(13) . . . . ?
N4 Ru1 N2 C33 -110.2(6) . . . . ?
O1 Ru1 N2 C33 77.8(6) . . . . ?
O2 Ru1 N2 C33 163.9(6) . . . . ?
N3 Ru1 N2 C33 -10.8(6) . . . . ?
N1 Ru1 N2 C29 -43.5(16) . . . . ?
N4 Ru1 N2 C29 80.9(7) . . . . ?
O1 Ru1 N2 C29 -91.1(6) . . . . ?
O2 Ru1 N2 C29 -5.0(6) . . . . ?
N3 Ru1 N2 C29 -179.7(7) . . . . ?
N1 Ru1 N3 C38 12.7(7) . . . . ?
N2 Ru1 N3 C38 -176.0(7) . . . . ?
N4 Ru1 N3 C38 -70.5(7) . . . . ?
O1 Ru1 N3 C38 97.7(7) . . . . ?
O2 Ru1 N3 C38 164.0(8) . . . . ?
N1 Ru1 N3 C34 -163.0(5) . . . . ?
N2 Ru1 N3 C34 8.4(5) . . . . ?
N4 Ru1 N3 C34 113.9(5) . . . . ?
O1 Ru1 N3 C34 -78.0(5) . . . . ?
O2 Ru1 N3 C34 -11.6(12) . . . . ?
N1 Ru1 N4 C16 -174.3(8) . . . . ?
N2 Ru1 N4 C16 15.5(8) . . . . ?
O1 Ru1 N4 C16 164.2(8) . . . . ?
O2 Ru1 N4 C16 100.5(8) . . . . ?
N3 Ru1 N4 C16 -66.7(8) . . . . ?
N1 Ru1 N4 C12 10.6(5) . . . . ?
N2 Ru1 N4 C12 -159.6(5) . . . . ?
O1 Ru1 N4 C12 -10.9(13) . . . . ?
O2 Ru1 N4 C12 -74.5(6) . . . . ?
N3 Ru1 N4 C12 118.3(5) . . . . ?
O1 Se1 C1 C2 35.5(7) . . . . ?
C7 Se1 C1 C2 -63.5(7) . . . . ?
O1 Se1 C1 C6 -137.0(7) . . . . ?
C7 Se1 C1 C6 124.0(7) . . . . ?
C6 C1 C2 C3 -0.6(13) . . . . ?
Se1 C1 C2 C3 -172.8(7) . . . . ?
C1 C2 C3 C4 2.0(14) . . . . ?
C2 C3 C4 C5 -2.7(15) . . . . ?
C3 C4 C5 C6 2.0(15) . . . . ?
C2 C1 C6 C5 -0.1(13) . . . . ?
Se1 C1 C6 C5 172.1(7) . . . . ?
C4 C5 C6 C1 -0.6(14) . . . . ?
C11 N1 C7 C8 0.5(12) . . . . ?
Ru1 N1 C7 C8 167.9(7) . . . . ?
C11 N1 C7 Se1 179.5(6) . . . . ?
Ru1 N1 C7 Se1 -13.2(8) . . . . ?
O1 Se1 C7 N1 28.9(6) . . . . ?
C1 Se1 C7 N1 128.2(6) . . . . ?
O1 Se1 C7 C8 -152.2(7) . . . . ?
C1 Se1 C7 C8 -52.8(8) . . . . ?
N1 C7 C8 C9 -1.7(13) . . . . ?
Se1 C7 C8 C9 179.5(6) . . . . ?
C7 C8 C9 C10 2.2(13) . . . . ?
C8 C9 C10 C11 -1.5(13) . . . . ?
C7 N1 C11 C10 0.2(11) . . . . ?
Ru1 N1 C11 C10 -168.0(6) . . . . ?
C7 N1 C11 C12 -179.2(7) . . . . ?
Ru1 N1 C11 C12 12.6(9) . . . . ?
C9 C10 C11 N1 0.3(12) . . . . ?
C9 C10 C11 C12 179.6(8) . . . . ?
C16 N4 C12 C13 -2.4(12) . . . . ?
Ru1 N4 C12 C13 173.5(7) . . . . ?
C16 N4 C12 C11 176.9(7) . . . . ?
Ru1 N4 C12 C11 -7.3(9) . . . . ?
N1 C11 C12 C13 176.3(8) . . . . ?
C10 C11 C12 C13 -3.1(13) . . . . ?
N1 C11 C12 N4 -3.0(10) . . . . ?
C10 C11 C12 N4 177.6(8) . . . . ?
N4 C12 C13 C14 1.2(13) . . . . ?
C11 C12 C13 C14 -178.0(8) . . . . ?
C12 C13 C14 C15 -0.1(14) . . . . ?
C13 C14 C15 C16 0.3(14) . . . . ?
C12 N4 C16 C15 2.6(13) . . . . ?
Ru1 N4 C16 C15 -172.3(7) . . . . ?
C12 N4 C16 Se2 -175.3(6) . . . . ?
Ru1 N4 C16 Se2 9.8(10) . . . . ?
C14 C15 C16 N4 -1.6(15) . . . . ?
C14 C15 C16 Se2 176.2(7) . . . . ?
C17 Se2 C16 N4 -171.2(7) . . . . ?
C17 Se2 C16 C15 10.9(9) . . . . ?
C16 Se2 C17 C22 -107.0(7) . . . . ?
C16 Se2 C17 C18 76.2(7) . . . . ?
C22 C17 C18 C19 -2.2(13) . . . . ?
Se2 C17 C18 C19 174.7(7) . . . . ?
C17 C18 C19 C20 0.8(14) . . . . ?
C18 C19 C20 C21 1.0(15) . . . . ?
C19 C20 C21 C22 -1.4(17) . . . . ?
C18 C17 C22 C21 1.7(14) . . . . ?
Se2 C17 C22 C21 -175.1(8) . . . . ?
C20 C21 C22 C17 0.0(16) . . . . ?
O2 Se3 C23 C28 40.8(8) . . . . ?
C29 Se3 C23 C28 -58.9(8) . . . . ?
O2 Se3 C23 C24 -131.6(7) . . . . ?
C29 Se3 C23 C24 128.8(7) . . . . ?
C28 C23 C24 C25 -0.9(15) . . . . ?
Se3 C23 C24 C25 171.3(8) . . . . ?
C23 C24 C25 C26 1.7(16) . . . . ?
C24 C25 C26 C27 -0.9(17) . . . . ?
C25 C26 C27 C28 -0.8(17) . . . . ?
C24 C23 C28 C27 -0.7(15) . . . . ?
Se3 C23 C28 C27 -172.9(8) . . . . ?
C26 C27 C28 C23 1.6(16) . . . . ?
C33 N2 C29 C30 0.5(12) . . . . ?
Ru1 N2 C29 C30 169.2(7) . . . . ?
C33 N2 C29 Se3 175.6(6) . . . . ?
Ru1 N2 C29 Se3 -15.6(8) . . . . ?
O2 Se3 C29 C30 -153.1(8) . . . . ?
C23 Se3 C29 C30 -53.8(9) . . . . ?
O2 Se3 C29 N2 32.0(6) . . . . ?
C23 Se3 C29 N2 131.2(6) . . . . ?
N2 C29 C30 C31 -2.4(14) . . . . ?
Se3 C29 C30 C31 -176.7(7) . . . . ?
C29 C30 C31 C32 2.7(15) . . . . ?
C30 C31 C32 C33 -1.3(15) . . . . ?
C29 N2 C33 C32 1.1(12) . . . . ?
Ru1 N2 C33 C32 -168.3(6) . . . . ?
C29 N2 C33 C34 -179.6(7) . . . . ?
Ru1 N2 C33 C34 11.0(9) . . . . ?
C31 C32 C33 N2 -0.7(13) . . . . ?
C31 C32 C33 C34 -179.9(9) . . . . ?
C38 N3 C34 C35 0.0(11) . . . . ?
Ru1 N3 C34 C35 176.3(6) . . . . ?
C38 N3 C34 C33 178.4(7) . . . . ?
Ru1 N3 C34 C33 -5.3(8) . . . . ?
N2 C33 C34 N3 -3.3(10) . . . . ?
C32 C33 C34 N3 176.0(8) . . . . ?
N2 C33 C34 C35 175.2(7) . . . . ?
C32 C33 C34 C35 -5.6(13) . . . . ?
N3 C34 C35 C36 1.4(13) . . . . ?
C33 C34 C35 C36 -177.0(8) . . . . ?
C34 C35 C36 C37 -1.8(13) . . . . ?
C35 C36 C37 C38 0.8(13) . . . . ?
C34 N3 C38 C37 -1.0(11) . . . . ?
Ru1 N3 C38 C37 -176.5(6) . . . . ?
C34 N3 C38 Se4 177.7(5) . . . . ?
Ru1 N3 C38 Se4 2.2(9) . . . . ?
C36 C37 C38 N3 0.7(13) . . . . ?
C36 C37 C38 Se4 -178.0(6) . . . . ?
C39 Se4 C38 N3 -175.2(6) . . . . ?
C39 Se4 C38 C37 3.6(8) . . . . ?
C38 Se4 C39 C44 -92.3(7) . . . . ?
C38 Se4 C39 C40 88.3(7) . . . . ?
C44 C39 C40 C41 0.5(13) . . . . ?
Se4 C39 C40 C41 180.0(7) . . . . ?
C39 C40 C41 C42 0.2(14) . . . . ?
C40 C41 C42 C43 -0.7(16) . . . . ?
C41 C42 C43 C44 0.6(17) . . . . ?
C42 C43 C44 C39 0.2(16) . . . . ?
C40 C39 C44 C43 -0.7(14) . . . . ?
Se4 C39 C44 C43 179.9(7) . . . . ?
Cl16 C105 Cl17 Cl18 177(2) . . . . ?
Cl15 C105 Cl17 Cl18 -66(3) . . . . ?
Cl16 C105 Cl18 Cl17 -4(3) . . . . ?
Cl15 C105 Cl18 Cl17 120(2) . . . . ?
Cl14 C107 Cl14 C106 65(3) 2 . . . ?
Cl14 C107 Cl14 C106 -65(3) 3 . . . ?
Cl14 C106 Cl14 C107 -61(2) 2 . . . ?
Cl14 C106 Cl14 C107 61(2) 3 . . . ?
