#------------------------------------------------------------------------------
#$Date: 2023-12-08 19:12:05 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/73/4317318.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_4317318
loop_
_publ_author_name
'Darryl A. Boyd'
'Zhi Cao'
'You Song'
'Tian-Wei Wang'
'Phillip E. Fanwick'
'Robert J. Crutchley'
'Tong Ren'
_publ_section_title
;
 Diruthenium Compounds Bearing Equatorial Fc-containing Ligands: Synthesis
 and Electronic Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11525
_journal_page_last               11531
_journal_paper_doi               10.1021/ic101628z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C50 H30 Cl13 Fe1 N6 O2 Ru2,2(C1 H2 Cl2)'
_chemical_formula_sum            'C52 H34 Cl17 Fe N6 O2 Ru2'
_chemical_formula_weight         1635.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                92.435(7)
_cell_angle_beta                 101.542(5)
_cell_angle_gamma                114.358(5)
_cell_formula_units_Z            2
_cell_length_a                   11.0193(7)
_cell_length_b                   13.2813(12)
_cell_length_c                   23.3502(14)
_cell_measurement_reflns_used    20150
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      63
_cell_measurement_theta_min      4
_cell_volume                     3020.1(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
 Direct methods (SIR2004, Burla et al., 2005)
;
_diffrn_ambient_temperature      150.00(2)
_diffrn_measured_fraction_theta_full 0.9292
_diffrn_measured_fraction_theta_max 0.9292
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20150
_diffrn_reflns_theta_full        66.6
_diffrn_reflns_theta_max         63.44
_diffrn_reflns_theta_min         4.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.523
_exptl_absorpt_correction_T_max  0.3881
_exptl_absorpt_correction_T_min  0.3045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         8689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.063
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[σ²(Fo²)+(0.0940P)²+20.7152P] where P=(Fo²+2Fc²)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.167
_refine_ls_wR_factor_ref         0.176
_reflns_number_gt                7533
_reflns_number_total             8689
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            ic101628z_si_001_1.cif
_cod_data_source_block           compd03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
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:

data name '_exptl_absorpt__process_details' was replaced with
'_exptl_absorpt_process_details' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C52 H34 Cl17 Fe1 N6 O2 Ru2'
_cod_database_code               4317318
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_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 0.48433(5) -0.68253(5) 0.24410(2) 0.02570(17) Uani 1 1 d . . .
Ru2 0.46690(5) -0.51642(5) 0.23259(2) 0.02657(17) Uani 1 1 d . . .
Fe1 0.82148(12) -0.40256(10) 0.45542(5) 0.0320(3) Uani 1 1 d . . .
Cl1 0.51575(18) -0.84997(15) 0.25640(7) 0.0334(4) Uani 1 1 d . . .
Cl13 0.6449(3) -0.8829(2) 0.44634(9) 0.0636(7) Uani 1 1 d . . .
Cl15 0.1123(3) -0.9847(2) 0.43384(13) 0.0768(8) Uani 1 1 d . . .
Cl23 -0.0449(2) -0.42509(19) 0.23373(10) 0.0521(6) Uani 1 1 d . . .
Cl25 0.3701(3) -0.2227(2) 0.42443(10) 0.0610(6) Uani 1 1 d . . .
Cl35 0.0124(3) -1.1237(2) 0.03483(10) 0.0658(7) Uani 1 1 d . . .
Cl36 0.0534(3) -1.1237(2) 0.26836(11) 0.0650(7) Uani 1 1 d . . .
Cl43 0.1405(2) -0.5595(2) -0.05628(9) 0.0516(6) Uani 1 1 d . . .
Cl45 0.2160(2) -0.25655(19) 0.12322(11) 0.0577(6) Uani 1 1 d . . .
Cl53 0.9421(2) -0.7141(2) 0.08698(9) 0.0480(5) Uani 1 1 d . . .
Cl55 0.4413(2) -1.04601(19) 0.06933(11) 0.0570(6) Uani 1 1 d . . .
Cl63 0.5597(3) -0.2937(2) -0.01263(9) 0.0558(6) Uani 1 1 d . . .
Cl65 0.7722(3) -0.05173(19) 0.20166(12) 0.0634(6) Uani 1 1 d . . .
Cl91 0.8809(3) 0.2239(3) 0.35234(14) 0.0874(9) Uani 1 1 d . . .
Cl92 0.9865(3) 0.2221(2) 0.24758(13) 0.0704(7) Uani 1 1 d . . .
Cl93 0.6767(4) -0.1397(4) 0.3530(2) 0.1191(14) Uani 1 1 d . . .
Cl94 0.4524(4) -0.1702(3) 0.25480(15) 0.0970(10) Uani 1 1 d . . .
O7 0.6708(5) -0.5911(4) 0.3042(2) 0.0279(11) Uani 1 1 d . . .
O8 0.6335(5) -0.4366(4) 0.3018(2) 0.0301(11) Uani 1 1 d . . .
N1 0.3945(6) -0.6940(5) 0.3159(3) 0.0288(13) Uani 1 1 d . . .
N2 0.3413(6) -0.5496(5) 0.2902(3) 0.0301(14) Uani 1 1 d . . .
N3 0.2964(6) -0.7650(5) 0.1837(3) 0.0300(13) Uani 1 1 d . . .
N4 0.3093(6) -0.5945(5) 0.1605(3) 0.0302(14) Uani 1 1 d . . .
N5 0.5815(6) -0.6558(5) 0.1739(2) 0.0296(14) Uani 1 1 d . . .
N6 0.5925(6) -0.4783(5) 0.1759(2) 0.0283(13) Uani 1 1 d . . .
C1 0.3356(8) -0.6275(7) 0.3234(3) 0.0355(18) Uani 1 1 d . . .
C3 0.2503(7) -0.7050(7) 0.1506(3) 0.0334(17) Uani 1 1 d . . .
C5 0.6196(7) -0.5570(7) 0.1540(3) 0.0313(17) Uani 1 1 d . . .
C8 0.7035(7) -0.4893(6) 0.3228(3) 0.0289(16) Uani 1 1 d . . .
C11 0.3880(8) -0.7722(6) 0.3580(3) 0.0326(17) Uani 1 1 d . . .
C12 0.5063(9) -0.7826(7) 0.3825(3) 0.0375(18) Uani 1 1 d . . .
C13 0.4994(10) -0.8611(8) 0.4200(4) 0.047(2) Uani 1 1 d . . .
C14 0.3794(12) -0.9248(8) 0.4368(4) 0.055(3) Uani 1 1 d . . .
C15 0.2643(10) -0.9090(8) 0.4126(4) 0.051(2) Uani 1 1 d . . .
C16 0.2674(9) -0.8330(7) 0.3734(3) 0.0399(19) Uani 1 1 d . . .
C21 0.2823(8) -0.4769(7) 0.3027(3) 0.0334(17) Uani 1 1 d . . .
C22 0.1624(7) -0.4864(6) 0.2656(3) 0.0324(17) Uani 1 1 d . . .
C23 0.1085(8) -0.4120(7) 0.2792(3) 0.0360(18) Uani 1 1 d . . .
C24 0.1687(8) -0.3332(7) 0.3284(3) 0.0377(18) Uani 1 1 d . . .
C25 0.2880(8) -0.3245(7) 0.3635(3) 0.0391(19) Uani 1 1 d . . .
C26 0.3476(8) -0.3950(7) 0.3516(3) 0.0377(18) Uani 1 1 d . . .
C31 0.2120(7) -0.8838(7) 0.1721(3) 0.0354(17) Uani 1 1 d . . .
C32 0.1803(8) -0.9422(7) 0.2200(4) 0.0371(18) Uani 1 1 d . . .
C33 0.0963(9) -1.0553(7) 0.2090(4) 0.045(2) Uani 1 1 d . . .
C34 0.0421(9) -1.1123(7) 0.1527(4) 0.045(2) Uani 1 1 d . . .
C35 0.0747(9) -1.0542(7) 0.1066(4) 0.043(2) Uani 1 1 d . . .
C36 0.1605(8) -0.9399(7) 0.1149(3) 0.0374(18) Uani 1 1 d . . .
C41 0.2687(7) -0.5342(6) 0.1183(3) 0.0276(15) Uani 1 1 d . . .
C42 0.2311(7) -0.5726(7) 0.0579(3) 0.0345(17) Uani 1 1 d . . .
C43 0.1913(8) -0.5093(8) 0.0188(3) 0.0400(19) Uani 1 1 d . . .
C44 0.1867(8) -0.4121(8) 0.0376(4) 0.046(2) Uani 1 1 d . . .
C45 0.2255(8) -0.3752(7) 0.0971(4) 0.043(2) Uani 1 1 d . . .
C46 0.2682(7) -0.4356(6) 0.1379(3) 0.0324(17) Uani 1 1 d . . .
C51 0.6200(7) -0.7306(6) 0.1454(3) 0.0294(16) Uani 1 1 d . . .
C52 0.7505(7) -0.6936(7) 0.1347(3) 0.0311(16) Uani 1 1 d . . .
C53 0.7817(8) -0.7655(7) 0.1032(3) 0.0360(18) Uani 1 1 d . . .
C54 0.6901(9) -0.8744(7) 0.0819(4) 0.0414(19) Uani 1 1 d . . .
C55 0.5609(8) -0.9100(7) 0.0944(3) 0.0381(18) Uani 1 1 d . . .
C56 0.5240(8) -0.8405(6) 0.1249(3) 0.0313(16) Uani 1 1 d . . .
C61 0.6218(7) -0.3779(6) 0.1484(3) 0.0266(15) Uani 1 1 d . . .
C62 0.5855(7) -0.3840(6) 0.0880(3) 0.0316(16) Uani 1 1 d . . .
C63 0.6088(8) -0.2881(7) 0.0635(3) 0.0380(19) Uani 1 1 d . . .
C64 0.6667(9) -0.1842(7) 0.0979(4) 0.0417(19) Uani 1 1 d . . .
C65 0.6987(9) -0.1812(7) 0.1584(4) 0.045(2) Uani 1 1 d . . .
C66 0.6782(8) -0.2765(6) 0.1846(4) 0.0375(18) Uani 1 1 d . . .
C81 0.8272(8) -0.4309(7) 0.3701(3) 0.0343(17) Uani 1 1 d . . .
C82 0.8897(8) -0.3126(7) 0.3901(3) 0.0357(17) Uani 1 1 d . . .
C83 1.0010(8) -0.2902(7) 0.4382(3) 0.0390(19) Uani 1 1 d . . .
C84 1.0091(8) -0.3920(7) 0.4486(3) 0.0384(19) Uani 1 1 d . . .
C85 0.9018(7) -0.4792(7) 0.4063(3) 0.0323(17) Uani 1 1 d . . .
C86 0.6204(8) -0.4689(8) 0.4606(4) 0.044(2) Uani 1 1 d . . .
C87 0.6834(9) -0.3537(8) 0.4798(4) 0.049(2) Uani 1 1 d . . .
C88 0.7973(10) -0.3308(9) 0.5280(4) 0.049(2) Uani 1 1 d . . .
C89 0.8015(8) -0.4316(8) 0.5387(4) 0.044(2) Uani 1 1 d . . .
C91 0.8750(11) 0.2555(10) 0.2804(5) 0.074(3) Uani 1 1 d . . .
C92 0.5756(14) -0.0794(11) 0.3164(5) 0.080(4) Uani 1 1 d . . .
C810 0.6932(9) -0.5191(8) 0.4974(4) 0.043(2) Uani 1 1 d . . .
H1 0.2876 -0.6364 0.3537 0.043 Uiso 1 1 calc R . .
H3 0.1723 -0.7420 0.1185 0.040 Uiso 1 1 calc R . .
H5 0.6672 -0.5437 0.1234 0.038 Uiso 1 1 calc R . .
H12 0.5908 -0.7366 0.3737 0.045 Uiso 1 1 calc R . .
H14 0.3766 -0.9768 0.4638 0.066 Uiso 1 1 calc R . .
H16 0.1872 -0.8232 0.3575 0.048 Uiso 1 1 calc R . .
H22 0.1177 -0.5418 0.2318 0.039 Uiso 1 1 calc R . .
H24 0.1281 -0.2858 0.3377 0.045 Uiso 1 1 calc R . .
H26 0.4314 -0.3871 0.3766 0.045 Uiso 1 1 calc R . .
H32 0.2161 -0.9044 0.2593 0.045 Uiso 1 1 calc R . .
H34 -0.0165 -1.1900 0.1459 0.054 Uiso 1 1 calc R . .
H36 0.1830 -0.9017 0.0823 0.045 Uiso 1 1 calc R . .
H42 0.2327 -0.6401 0.0438 0.041 Uiso 1 1 calc R . .
H44 0.1573 -0.3713 0.0101 0.055 Uiso 1 1 calc R . .
H46 0.2966 -0.4083 0.1789 0.039 Uiso 1 1 calc R . .
H52 0.8173 -0.6193 0.1492 0.037 Uiso 1 1 calc R . .
H54 0.7133 -0.9229 0.0600 0.050 Uiso 1 1 calc R . .
H56 0.4348 -0.8670 0.1320 0.038 Uiso 1 1 calc R . .
H62 0.5447 -0.4541 0.0635 0.038 Uiso 1 1 calc R . .
H64 0.6837 -0.1179 0.0805 0.050 Uiso 1 1 calc R . .
H66 0.7021 -0.2724 0.2263 0.045 Uiso 1 1 calc R . .
H82 0.8608 -0.2596 0.3737 0.043 Uiso 1 1 calc R . .
H83 1.0608 -0.2188 0.4601 0.047 Uiso 1 1 calc R . .
H84 1.0750 -0.4004 0.4787 0.046 Uiso 1 1 calc R . .
H85 0.8835 -0.5560 0.4029 0.039 Uiso 1 1 calc R . .
H86 0.5427 -0.5070 0.4286 0.053 Uiso 1 1 calc R . .
H87 0.6551 -0.3004 0.4636 0.059 Uiso 1 1 calc R . .
H88 0.8593 -0.2593 0.5491 0.059 Uiso 1 1 calc R . .
H89 0.8668 -0.4404 0.5689 0.052 Uiso 1 1 calc R . .
H810 0.6728 -0.5962 0.4947 0.052 Uiso 1 1 calc R . .
H91A 0.8997 0.3362 0.2809 0.088 Uiso 1 1 calc R . .
H91B 0.7800 0.2139 0.2562 0.088 Uiso 1 1 calc R . .
H92A 0.6350 -0.0098 0.3033 0.096 Uiso 1 1 calc R . .
H92B 0.5287 -0.0595 0.3439 0.096 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_radius_bond
Ru 1.25
Fe 1.17
Cl 0.99
O 0.73
N 0.75
C 0.77
H 0.32
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Ru1 N3 176.5(2) . . . ?
O7 Ru1 N1 86.4(2) . . . ?
N3 Ru1 N1 93.2(2) . . . ?
O7 Ru1 N5 90.9(2) . . . ?
N3 Ru1 N5 89.2(2) . . . ?
N1 Ru1 N5 175.0(2) . . . ?
O7 Ru1 Ru2 87.85(13) . . . ?
N3 Ru1 Ru2 88.65(17) . . . ?
N1 Ru1 Ru2 88.31(16) . . . ?
N5 Ru1 Ru2 87.36(16) . . . ?
O7 Ru1 Cl1 89.68(14) . . . ?
N3 Ru1 Cl1 93.83(17) . . . ?
N1 Ru1 Cl1 93.49(16) . . . ?
N5 Ru1 Cl1 90.72(16) . . . ?
Ru2 Ru1 Cl1 176.85(5) . . . ?
N4 Ru2 N6 86.7(2) . . . ?
N4 Ru2 O8 176.5(2) . . . ?
N6 Ru2 O8 89.9(2) . . . ?
N4 Ru2 N2 93.9(2) . . . ?
N6 Ru2 N2 178.2(2) . . . ?
O8 Ru2 N2 89.6(2) . . . ?
N4 Ru2 Ru1 89.81(18) . . . ?
N6 Ru2 Ru1 91.71(17) . . . ?
O8 Ru2 Ru1 89.85(14) . . . ?
N2 Ru2 Ru1 90.04(17) . . . ?
C88 Fe1 C81 158.9(4) . . . ?
C88 Fe1 C89 40.0(4) . . . ?
C81 Fe1 C89 159.9(4) . . . ?
C88 Fe1 C85 158.3(3) . . . ?
C81 Fe1 C85 40.6(3) . . . ?
C89 Fe1 C85 123.7(3) . . . ?
C88 Fe1 C87 40.9(3) . . . ?
C81 Fe1 C87 123.3(3) . . . ?
C89 Fe1 C87 67.7(3) . . . ?
C85 Fe1 C87 159.8(3) . . . ?
C88 Fe1 C82 121.6(4) . . . ?
C81 Fe1 C82 41.4(3) . . . ?
C89 Fe1 C82 157.4(3) . . . ?
C85 Fe1 C82 68.8(3) . . . ?
C87 Fe1 C82 107.0(3) . . . ?
C88 Fe1 C86 68.1(4) . . . ?
C81 Fe1 C86 108.6(3) . . . ?
C89 Fe1 C86 67.9(3) . . . ?
C85 Fe1 C86 124.6(3) . . . ?
C87 Fe1 C86 40.0(4) . . . ?
C82 Fe1 C86 123.1(3) . . . ?
C88 Fe1 C84 121.9(3) . . . ?
C81 Fe1 C84 68.2(3) . . . ?
C89 Fe1 C84 108.2(3) . . . ?
C85 Fe1 C84 40.6(3) . . . ?
C87 Fe1 C84 157.9(4) . . . ?
C82 Fe1 C84 68.0(3) . . . ?
C86 Fe1 C84 160.6(4) . . . ?
C88 Fe1 C810 68.1(4) . . . ?
C81 Fe1 C810 123.9(3) . . . ?
C89 Fe1 C810 40.5(3) . . . ?
C85 Fe1 C810 108.9(3) . . . ?
C87 Fe1 C810 67.9(4) . . . ?
C82 Fe1 C810 160.0(3) . . . ?
C86 Fe1 C810 40.7(3) . . . ?
C84 Fe1 C810 124.0(3) . . . ?
C88 Fe1 C83 106.5(4) . . . ?
C81 Fe1 C83 68.3(3) . . . ?
C89 Fe1 C83 122.7(3) . . . ?
C85 Fe1 C83 68.3(3) . . . ?
C87 Fe1 C83 122.1(4) . . . ?
C82 Fe1 C83 40.0(3) . . . ?
C86 Fe1 C83 157.9(3) . . . ?
C84 Fe1 C83 40.4(3) . . . ?
C810 Fe1 C83 159.2(3) . . . ?
C8 O7 Ru1 118.9(4) . . . ?
C8 O8 Ru2 118.6(5) . . . ?
C1 N1 C11 116.4(6) . . . ?
C1 N1 Ru1 118.3(5) . . . ?
C11 N1 Ru1 125.2(4) . . . ?
C1 N2 C21 119.0(6) . . . ?
C1 N2 Ru2 118.7(5) . . . ?
C21 N2 Ru2 121.2(5) . . . ?
C3 N3 C31 115.5(6) . . . ?
C3 N3 Ru1 117.8(5) . . . ?
C31 N3 Ru1 126.6(4) . . . ?
C3 N4 C41 119.3(6) . . . ?
C3 N4 Ru2 118.8(5) . . . ?
C41 N4 Ru2 121.7(5) . . . ?
C5 N5 C51 113.6(6) . . . ?
C5 N5 Ru1 119.2(4) . . . ?
C51 N5 Ru1 127.1(5) . . . ?
C5 N6 C61 119.2(6) . . . ?
C5 N6 Ru2 118.4(5) . . . ?
C61 N6 Ru2 120.5(4) . . . ?
N2 C1 N1 121.9(7) . . . ?
N2 C1 H1 119.00 . . . ?
N1 C1 H1 119.00 . . . ?
N3 C3 N4 121.9(7) . . . ?
N3 C3 H3 119.00 . . . ?
N4 C3 H3 119.00 . . . ?
N6 C5 N5 121.4(6) . . . ?
N6 C5 H5 119.30 . . . ?
N5 C5 H5 119.30 . . . ?
O7 C8 O8 123.3(6) . . . ?
O7 C8 C81 117.7(6) . . . ?
O8 C8 C81 119.0(7) . . . ?
C16 C11 C12 121.1(7) . . . ?
C16 C11 N1 120.6(7) . . . ?
C12 C11 N1 118.3(7) . . . ?
C13 C12 C11 118.7(8) . . . ?
C13 C12 H12 120.60 . . . ?
C11 C12 H12 120.60 . . . ?
C12 C13 C14 122.1(8) . . . ?
C12 C13 Cl13 119.1(7) . . . ?
C14 C13 Cl13 118.8(7) . . . ?
C15 C14 C13 117.1(8) . . . ?
C15 C14 H14 121.50 . . . ?
C13 C14 H14 121.50 . . . ?
C14 C15 C16 122.0(9) . . . ?
C14 C15 Cl15 118.7(7) . . . ?
C16 C15 Cl15 119.3(7) . . . ?
C11 C16 C15 118.9(8) . . . ?
C11 C16 H16 120.60 . . . ?
C15 C16 H16 120.60 . . . ?
C22 C21 C26 120.5(7) . . . ?
C22 C21 N2 120.0(7) . . . ?
C26 C21 N2 119.4(7) . . . ?
C21 C22 C23 118.2(7) . . . ?
C21 C22 H22 120.90 . . . ?
C23 C22 H22 120.90 . . . ?
C24 C23 C22 122.2(7) . . . ?
C24 C23 Cl23 119.1(6) . . . ?
C22 C23 Cl23 118.6(6) . . . ?
C25 C24 C23 118.3(7) . . . ?
C25 C24 H24 120.80 . . . ?
C23 C24 H24 120.80 . . . ?
C24 C25 C26 121.9(7) . . . ?
C24 C25 Cl25 119.6(6) . . . ?
C26 C25 Cl25 118.5(6) . . . ?
C21 C26 C25 118.8(7) . . . ?
C21 C26 H26 120.60 . . . ?
C25 C26 H26 120.60 . . . ?
C36 C31 C32 120.2(8) . . . ?
C36 C31 N3 121.0(7) . . . ?
C32 C31 N3 118.8(7) . . . ?
C33 C32 C31 119.0(8) . . . ?
C33 C32 H32 120.50 . . . ?
C31 C32 H32 120.50 . . . ?
C34 C33 C32 121.9(8) . . . ?
C34 C33 Cl36 120.0(7) . . . ?
C32 C33 Cl36 118.0(7) . . . ?
C35 C34 C33 118.3(8) . . . ?
C35 C34 H34 120.90 . . . ?
C33 C34 H34 120.90 . . . ?
C34 C35 C36 122.5(8) . . . ?
C34 C35 Cl35 119.8(6) . . . ?
C36 C35 Cl35 117.6(7) . . . ?
C31 C36 C35 118.1(8) . . . ?
C31 C36 H36 121.00 . . . ?
C35 C36 H36 121.00 . . . ?
C46 C41 C42 120.2(7) . . . ?
C46 C41 N4 118.4(6) . . . ?
C42 C41 N4 121.4(7) . . . ?
C43 C42 C41 118.3(8) . . . ?
C43 C42 H42 120.80 . . . ?
C41 C42 H42 120.80 . . . ?
C44 C43 C42 122.3(8) . . . ?
C44 C43 Cl43 119.5(6) . . . ?
C42 C43 Cl43 118.1(7) . . . ?
C43 C44 C45 118.4(8) . . . ?
C43 C44 H44 120.80 . . . ?
C45 C44 H44 120.80 . . . ?
C44 C45 C46 121.1(8) . . . ?
C44 C45 Cl45 120.3(7) . . . ?
C46 C45 Cl45 118.6(7) . . . ?
C41 C46 C45 119.6(7) . . . ?
C41 C46 H46 120.20 . . . ?
C45 C46 H46 120.20 . . . ?
C56 C51 C52 119.6(7) . . . ?
C56 C51 N5 119.7(6) . . . ?
C52 C51 N5 120.6(7) . . . ?
C53 C52 C51 119.4(7) . . . ?
C53 C52 H52 120.30 . . . ?
C51 C52 H52 120.30 . . . ?
C52 C53 C54 123.0(7) . . . ?
C52 C53 Cl53 118.1(6) . . . ?
C54 C53 Cl53 118.8(6) . . . ?
C53 C54 C55 116.3(7) . . . ?
C53 C54 H54 121.80 . . . ?
C55 C54 H54 121.80 . . . ?
C56 C55 C54 122.8(8) . . . ?
C56 C55 Cl55 118.4(6) . . . ?
C54 C55 Cl55 118.7(6) . . . ?
C55 C56 C51 118.8(7) . . . ?
C55 C56 H56 120.60 . . . ?
C51 C56 H56 120.60 . . . ?
C62 C61 C66 120.8(7) . . . ?
C62 C61 N6 120.7(6) . . . ?
C66 C61 N6 118.4(6) . . . ?
C63 C62 C61 119.3(7) . . . ?
C63 C62 H62 120.30 . . . ?
C61 C62 H62 120.30 . . . ?
C62 C63 C64 122.0(7) . . . ?
C62 C63 Cl63 120.2(6) . . . ?
C64 C63 Cl63 117.8(6) . . . ?
C65 C64 C63 117.4(8) . . . ?
C65 C64 H64 121.30 . . . ?
C63 C64 H64 121.30 . . . ?
C64 C65 C66 122.2(8) . . . ?
C64 C65 Cl65 117.7(7) . . . ?
C66 C65 Cl65 120.1(7) . . . ?
C65 C66 C61 118.3(7) . . . ?
C65 C66 H66 120.80 . . . ?
C61 C66 H66 120.80 . . . ?
C85 C81 C82 108.2(7) . . . ?
C85 C81 C8 127.0(7) . . . ?
C82 C81 C8 124.7(7) . . . ?
C85 C81 Fe1 70.3(4) . . . ?
C82 C81 Fe1 69.9(4) . . . ?
C8 C81 Fe1 122.7(5) . . . ?
C83 C82 C81 107.5(7) . . . ?
C83 C82 Fe1 70.4(5) . . . ?
C81 C82 Fe1 68.7(4) . . . ?
C83 C82 H82 126.30 . . . ?
C81 C82 H82 126.30 . . . ?
Fe1 C82 H82 126.20 . . . ?
C82 C83 C84 108.5(7) . . . ?
C82 C83 Fe1 69.6(5) . . . ?
C84 C83 Fe1 69.6(5) . . . ?
C82 C83 H83 125.70 . . . ?
C84 C83 H83 125.70 . . . ?
Fe1 C83 H83 126.70 . . . ?
C83 C84 C85 108.3(7) . . . ?
C83 C84 Fe1 70.0(4) . . . ?
C85 C84 Fe1 69.5(4) . . . ?
C83 C84 H84 125.80 . . . ?
C85 C84 H84 125.80 . . . ?
Fe1 C84 H84 126.30 . . . ?
C81 C85 C84 107.5(7) . . . ?
C81 C85 Fe1 69.1(4) . . . ?
C84 C85 Fe1 69.9(4) . . . ?
C81 C85 H85 126.20 . . . ?
C84 C85 H85 126.20 . . . ?
Fe1 C85 H85 126.30 . . . ?
C87 C86 C810 108.2(8) . . . ?
C87 C86 Fe1 69.8(5) . . . ?
C810 C86 Fe1 69.9(5) . . . ?
C87 C86 H86 125.90 . . . ?
C810 C86 H86 125.90 . . . ?
Fe1 C86 H86 125.90 . . . ?
C86 C87 C88 108.0(8) . . . ?
C86 C87 Fe1 70.2(5) . . . ?
C88 C87 Fe1 68.8(5) . . . ?
C86 C87 H87 126.00 . . . ?
C88 C87 H87 126.00 . . . ?
Fe1 C87 H87 126.60 . . . ?
C89 C88 C87 107.8(9) . . . ?
C89 C88 Fe1 70.3(5) . . . ?
C87 C88 Fe1 70.3(5) . . . ?
C89 C88 H88 126.10 . . . ?
C87 C88 H88 126.10 . . . ?
Fe1 C88 H88 124.90 . . . ?
C88 C89 C810 109.2(8) . . . ?
C88 C89 Fe1 69.6(5) . . . ?
C810 C89 Fe1 70.6(5) . . . ?
C88 C89 H89 125.40 . . . ?
C810 C89 H89 125.40 . . . ?
Fe1 C89 H89 125.90 . . . ?
Cl91 C91 Cl92 112.7(6) . . . ?
Cl91 C91 H91A 109.10 . . . ?
Cl92 C91 H91A 109.10 . . . ?
Cl91 C91 H91B 109.10 . . . ?
Cl92 C91 H91B 109.10 . . . ?
H91A C91 H91B 107.80 . . . ?
Cl93 C92 Cl94 111.6(7) . . . ?
Cl93 C92 H92A 109.30 . . . ?
Cl94 C92 H92A 109.30 . . . ?
Cl93 C92 H92B 109.30 . . . ?
Cl94 C92 H92B 109.30 . . . ?
H92A C92 H92B 108.00 . . . ?
C89 C810 C86 106.7(8) . . . ?
C89 C810 Fe1 68.9(5) . . . ?
C86 C810 Fe1 69.4(5) . . . ?
C89 C810 H810 126.70 . . . ?
C86 C810 H810 126.70 . . . ?
Fe1 C810 H810 126.60 . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O7 2.075(4) . . ?
Ru1 N3 2.075(6) . . ?
Ru1 N1 2.092(6) . . ?
Ru1 N5 2.097(6) . . ?
Ru1 Ru2 2.3141(8) . . ?
Ru1 Cl1 2.4078(18) . . ?
Ru2 N4 2.031(6) . . ?
Ru2 N6 2.035(6) . . ?
Ru2 O8 2.042(5) . . ?
Ru2 N2 2.052(6) . . ?
Fe1 C88 2.026(8) . . ?
Fe1 C81 2.030(7) . . ?
Fe1 C89 2.035(8) . . ?
Fe1 C85 2.047(7) . . ?
Fe1 C87 2.047(8) . . ?
Fe1 C82 2.047(8) . . ?
Fe1 C86 2.051(8) . . ?
Fe1 C84 2.053(7) . . ?
Fe1 C810 2.058(8) . . ?
Fe1 C83 2.058(8) . . ?
Cl13 C13 1.742(9) . . ?
Cl15 C15 1.745(10) . . ?
Cl23 C23 1.743(7) . . ?
Cl25 C25 1.727(8) . . ?
Cl35 C35 1.737(8) . . ?
Cl36 C33 1.727(9) . . ?
Cl43 C43 1.740(8) . . ?
Cl45 C45 1.717(9) . . ?
Cl53 C53 1.740(8) . . ?
Cl55 C55 1.727(9) . . ?
Cl63 C63 1.741(8) . . ?
Cl65 C65 1.735(9) . . ?
Cl91 C91 1.743(11) . . ?
Cl92 C91 1.758(12) . . ?
Cl93 C92 1.740(12) . . ?
Cl94 C92 1.757(12) . . ?
O7 C8 1.278(9) . . ?
O8 C8 1.284(8) . . ?
N1 C1 1.318(9) . . ?
N1 C11 1.450(9) . . ?
N2 C1 1.308(10) . . ?
N2 C21 1.418(9) . . ?
N3 C3 1.310(9) . . ?
N3 C31 1.443(10) . . ?
N4 C3 1.325(10) . . ?
N4 C41 1.413(9) . . ?
N5 C5 1.337(10) . . ?
N5 C51 1.419(9) . . ?
N6 C5 1.309(9) . . ?
N6 C61 1.446(9) . . ?
C1 H1 0.9500 . . ?
C3 H3 0.9500 . . ?
C5 H5 0.9500 . . ?
C8 C81 1.460(10) . . ?
C11 C16 1.371(11) . . ?
C11 C12 1.379(11) . . ?
C12 C13 1.377(11) . . ?
C12 H12 0.9500 . . ?
C13 C14 1.390(14) . . ?
C14 C15 1.383(14) . . ?
C14 H14 0.9500 . . ?
C15 C16 1.386(12) . . ?
C16 H16 0.9500 . . ?
C21 C22 1.381(10) . . ?
C21 C26 1.388(11) . . ?
C22 C23 1.401(11) . . ?
C22 H22 0.9500 . . ?
C23 C24 1.370(11) . . ?
C24 C25 1.360(11) . . ?
C24 H24 0.9500 . . ?
C25 C26 1.394(11) . . ?
C26 H26 0.9500 . . ?
C31 C36 1.388(11) . . ?
C31 C32 1.407(11) . . ?
C32 C33 1.379(12) . . ?
C32 H32 0.9500 . . ?
C33 C34 1.374(12) . . ?
C34 C35 1.372(13) . . ?
C34 H34 0.9500 . . ?
C35 C36 1.397(11) . . ?
C36 H36 0.9500 . . ?
C41 C46 1.372(11) . . ?
C41 C42 1.397(10) . . ?
C42 C43 1.394(11) . . ?
C42 H42 0.9500 . . ?
C43 C44 1.370(13) . . ?
C44 C45 1.374(12) . . ?
C44 H44 0.9500 . . ?
C45 C46 1.403(11) . . ?
C46 H46 0.9500 . . ?
C51 C56 1.394(10) . . ?
C51 C52 1.394(10) . . ?
C52 C53 1.373(11) . . ?
C52 H52 0.9500 . . ?
C53 C54 1.376(12) . . ?
C54 C55 1.399(11) . . ?
C54 H54 0.9500 . . ?
C55 C56 1.377(11) . . ?
C56 H56 0.9500 . . ?
C61 C62 1.378(10) . . ?
C61 C66 1.384(10) . . ?
C62 C63 1.366(11) . . ?
C62 H62 0.9500 . . ?
C63 C64 1.388(12) . . ?
C64 C65 1.380(12) . . ?
C64 H64 0.9500 . . ?
C65 C66 1.382(12) . . ?
C66 H66 0.9500 . . ?
C81 C85 1.416(10) . . ?
C81 C82 1.441(11) . . ?
C82 C83 1.404(11) . . ?
C82 H82 0.9500 . . ?
C83 C84 1.420(12) . . ?
C83 H83 0.9500 . . ?
C84 C85 1.422(11) . . ?
C84 H84 0.9500 . . ?
C85 H85 0.9500 . . ?
C86 C87 1.401(13) . . ?
C86 C810 1.429(12) . . ?
C86 H86 0.9500 . . ?
C87 C88 1.422(12) . . ?
C87 H87 0.9500 . . ?
C88 C89 1.391(13) . . ?
C88 H88 0.9500 . . ?
C89 C810 1.415(12) . . ?
C89 H89 0.9500 . . ?
C91 H91A 0.9900 . . ?
C91 H91B 0.9900 . . ?
C92 H92A 0.9900 . . ?
C92 H92B 0.9900 . . ?
C810 H810 0.9500 . . ?
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
O7 Ru1 Ru2 N4 167.5(2) . . . . ?
N3 Ru1 Ru2 N4 -12.7(2) . . . . ?
N1 Ru1 Ru2 N4 -106.0(2) . . . . ?
N5 Ru1 Ru2 N4 76.5(2) . . . . ?
Cl1 Ru1 Ru2 N4 129.1(9) . . . . ?
O7 Ru1 Ru2 N6 80.9(2) . . . . ?
N3 Ru1 Ru2 N6 -99.3(2) . . . . ?
N1 Ru1 Ru2 N6 167.4(2) . . . . ?
N5 Ru1 Ru2 N6 -10.1(2) . . . . ?
Cl1 Ru1 Ru2 N6 42.5(9) . . . . ?
O7 Ru1 Ru2 O8 -8.97(18) . . . . ?
N3 Ru1 Ru2 O8 170.8(2) . . . . ?
N1 Ru1 Ru2 O8 77.5(2) . . . . ?
N5 Ru1 Ru2 O8 -100.0(2) . . . . ?
Cl1 Ru1 Ru2 O8 -47.4(9) . . . . ?
O7 Ru1 Ru2 N2 -98.6(2) . . . . ?
N3 Ru1 Ru2 N2 81.2(2) . . . . ?
N1 Ru1 Ru2 N2 -12.1(2) . . . . ?
N5 Ru1 Ru2 N2 170.5(2) . . . . ?
Cl1 Ru1 Ru2 N2 -137.0(9) . . . . ?
N3 Ru1 O7 C8 8(4) . . . . ?
N1 Ru1 O7 C8 -76.9(5) . . . . ?
N5 Ru1 O7 C8 98.9(5) . . . . ?
Ru2 Ru1 O7 C8 11.6(5) . . . . ?
Cl1 Ru1 O7 C8 -170.4(5) . . . . ?
N4 Ru2 O8 C8 -75(4) . . . . ?
N6 Ru2 O8 C8 -81.9(5) . . . . ?
N2 Ru2 O8 C8 99.8(5) . . . . ?
Ru1 Ru2 O8 C8 9.8(5) . . . . ?
O7 Ru1 N1 C1 101.4(6) . . . . ?
N3 Ru1 N1 C1 -75.1(6) . . . . ?
N5 Ru1 N1 C1 44(3) . . . . ?
Ru2 Ru1 N1 C1 13.4(5) . . . . ?
Cl1 Ru1 N1 C1 -169.2(5) . . . . ?
O7 Ru1 N1 C11 -80.5(6) . . . . ?
N3 Ru1 N1 C11 103.0(6) . . . . ?
N5 Ru1 N1 C11 -138(2) . . . . ?
Ru2 Ru1 N1 C11 -168.5(6) . . . . ?
Cl1 Ru1 N1 C11 8.9(6) . . . . ?
N4 Ru2 N2 C1 104.9(6) . . . . ?
N6 Ru2 N2 C1 -147(7) . . . . ?
O8 Ru2 N2 C1 -74.8(6) . . . . ?
Ru1 Ru2 N2 C1 15.0(6) . . . . ?
N4 Ru2 N2 C21 -87.3(6) . . . . ?
N6 Ru2 N2 C21 21(7) . . . . ?
O8 Ru2 N2 C21 93.1(6) . . . . ?
Ru1 Ru2 N2 C21 -177.1(5) . . . . ?
O7 Ru1 N3 C3 20(4) . . . . ?
N1 Ru1 N3 C3 104.2(5) . . . . ?
N5 Ru1 N3 C3 -71.4(6) . . . . ?
Ru2 Ru1 N3 C3 16.0(5) . . . . ?
Cl1 Ru1 N3 C3 -162.1(5) . . . . ?
O7 Ru1 N3 C31 -163(3) . . . . ?
N1 Ru1 N3 C31 -78.6(6) . . . . ?
N5 Ru1 N3 C31 105.8(6) . . . . ?
Ru2 Ru1 N3 C31 -166.8(6) . . . . ?
Cl1 Ru1 N3 C31 15.1(6) . . . . ?
N6 Ru2 N4 C3 105.4(6) . . . . ?
O8 Ru2 N4 C3 98(4) . . . . ?
N2 Ru2 N4 C3 -76.4(6) . . . . ?
Ru1 Ru2 N4 C3 13.6(5) . . . . ?
N6 Ru2 N4 C41 -69.4(5) . . . . ?
O8 Ru2 N4 C41 -77(4) . . . . ?
N2 Ru2 N4 C41 108.8(5) . . . . ?
Ru1 Ru2 N4 C41 -161.1(5) . . . . ?
O7 Ru1 N5 C5 -77.6(5) . . . . ?
N3 Ru1 N5 C5 98.9(5) . . . . ?
N1 Ru1 N5 C5 -20(3) . . . . ?
Ru2 Ru1 N5 C5 10.2(5) . . . . ?
Cl1 Ru1 N5 C5 -167.3(5) . . . . ?
O7 Ru1 N5 C51 98.9(6) . . . . ?
N3 Ru1 N5 C51 -84.6(6) . . . . ?
N1 Ru1 N5 C51 156(2) . . . . ?
Ru2 Ru1 N5 C51 -173.3(5) . . . . ?
Cl1 Ru1 N5 C51 9.2(5) . . . . ?
N4 Ru2 N6 C5 -76.2(5) . . . . ?
O8 Ru2 N6 C5 103.3(5) . . . . ?
N2 Ru2 N6 C5 176(33) . . . . ?
Ru1 Ru2 N6 C5 13.5(5) . . . . ?
N4 Ru2 N6 C61 87.9(5) . . . . ?
O8 Ru2 N6 C61 -92.6(5) . . . . ?
N2 Ru2 N6 C61 -20(7) . . . . ?
Ru1 Ru2 N6 C61 177.6(5) . . . . ?
C21 N2 C1 N1 -176.5(7) . . . . ?
Ru2 N2 C1 N1 -8.4(10) . . . . ?
C11 N1 C1 N2 176.3(7) . . . . ?
Ru1 N1 C1 N2 -5.5(10) . . . . ?
C31 N3 C3 N4 172.6(7) . . . . ?
Ru1 N3 C3 N4 -9.9(9) . . . . ?
C41 N4 C3 N3 170.3(7) . . . . ?
Ru2 N4 C3 N3 -4.6(9) . . . . ?
C61 N6 C5 N5 -173.0(6) . . . . ?
Ru2 N6 C5 N5 -8.8(9) . . . . ?
C51 N5 C5 N6 -179.7(6) . . . . ?
Ru1 N5 C5 N6 -2.8(9) . . . . ?
Ru1 O7 C8 O8 -7.3(9) . . . . ?
Ru1 O7 C8 C81 172.9(5) . . . . ?
Ru2 O8 C8 O7 -3.2(9) . . . . ?
Ru2 O8 C8 C81 176.6(5) . . . . ?
C1 N1 C11 C16 45.6(10) . . . . ?
Ru1 N1 C11 C16 -132.6(6) . . . . ?
C1 N1 C11 C12 -133.6(7) . . . . ?
Ru1 N1 C11 C12 48.2(9) . . . . ?
C16 C11 C12 C13 4.3(12) . . . . ?
N1 C11 C12 C13 -176.4(7) . . . . ?
C11 C12 C13 C14 -4.3(13) . . . . ?
C11 C12 C13 Cl13 174.8(6) . . . . ?
C12 C13 C14 C15 2.3(13) . . . . ?
Cl13 C13 C14 C15 -176.8(7) . . . . ?
C13 C14 C15 C16 -0.3(13) . . . . ?
C13 C14 C15 Cl15 -178.5(7) . . . . ?
C12 C11 C16 C15 -2.5(12) . . . . ?
N1 C11 C16 C15 178.4(7) . . . . ?
C14 C15 C16 C11 0.4(13) . . . . ?
Cl15 C15 C16 C11 178.6(6) . . . . ?
C1 N2 C21 C22 -108.2(8) . . . . ?
Ru2 N2 C21 C22 84.0(8) . . . . ?
C1 N2 C21 C26 73.2(10) . . . . ?
Ru2 N2 C21 C26 -94.6(8) . . . . ?
C26 C21 C22 C23 -0.6(11) . . . . ?
N2 C21 C22 C23 -179.2(7) . . . . ?
C21 C22 C23 C24 -1.8(12) . . . . ?
C21 C22 C23 Cl23 -178.5(6) . . . . ?
C22 C23 C24 C25 3.0(12) . . . . ?
Cl23 C23 C24 C25 179.7(6) . . . . ?
C23 C24 C25 C26 -1.8(13) . . . . ?
C23 C24 C25 Cl25 177.6(6) . . . . ?
C22 C21 C26 C25 1.7(12) . . . . ?
N2 C21 C26 C25 -179.7(7) . . . . ?
C24 C25 C26 C21 -0.5(13) . . . . ?
Cl25 C25 C26 C21 -179.9(6) . . . . ?
C3 N3 C31 C36 47.0(9) . . . . ?
Ru1 N3 C31 C36 -130.2(6) . . . . ?
C3 N3 C31 C32 -131.8(7) . . . . ?
Ru1 N3 C31 C32 50.9(9) . . . . ?
C36 C31 C32 C33 -0.7(11) . . . . ?
N3 C31 C32 C33 178.1(7) . . . . ?
C31 C32 C33 C34 -0.4(12) . . . . ?
C31 C32 C33 Cl36 -177.4(6) . . . . ?
C32 C33 C34 C35 0.8(13) . . . . ?
Cl36 C33 C34 C35 177.7(6) . . . . ?
C33 C34 C35 C36 0.0(13) . . . . ?
C33 C34 C35 Cl35 178.2(6) . . . . ?
C32 C31 C36 C35 1.5(11) . . . . ?
N3 C31 C36 C35 -177.3(7) . . . . ?
C34 C35 C36 C31 -1.2(12) . . . . ?
Cl35 C35 C36 C31 -179.3(6) . . . . ?
C3 N4 C41 C46 145.8(7) . . . . ?
Ru2 N4 C41 C46 -39.4(8) . . . . ?
C3 N4 C41 C42 -34.8(10) . . . . ?
Ru2 N4 C41 C42 139.9(6) . . . . ?
C46 C41 C42 C43 -1.1(10) . . . . ?
N4 C41 C42 C43 179.6(6) . . . . ?
C41 C42 C43 C44 -0.6(11) . . . . ?
C41 C42 C43 Cl43 -178.4(5) . . . . ?
C42 C43 C44 C45 1.4(12) . . . . ?
Cl43 C43 C44 C45 179.1(6) . . . . ?
C43 C44 C45 C46 -0.4(12) . . . . ?
C43 C44 C45 Cl45 -177.7(6) . . . . ?
C42 C41 C46 C45 2.0(11) . . . . ?
N4 C41 C46 C45 -178.6(6) . . . . ?
C44 C45 C46 C41 -1.3(12) . . . . ?
Cl45 C45 C46 C41 176.1(6) . . . . ?
C5 N5 C51 C56 -132.5(7) . . . . ?
Ru1 N5 C51 C56 50.8(8) . . . . ?
C5 N5 C51 C52 44.0(9) . . . . ?
Ru1 N5 C51 C52 -132.7(6) . . . . ?
C56 C51 C52 C53 1.3(10) . . . . ?
N5 C51 C52 C53 -175.1(6) . . . . ?
C51 C52 C53 C54 -1.1(11) . . . . ?
C51 C52 C53 Cl53 176.3(5) . . . . ?
C52 C53 C54 C55 -0.3(12) . . . . ?
Cl53 C53 C54 C55 -177.6(6) . . . . ?
C53 C54 C55 C56 1.5(12) . . . . ?
C53 C54 C55 Cl55 -179.7(6) . . . . ?
C54 C55 C56 C51 -1.2(11) . . . . ?
Cl55 C55 C56 C51 179.9(5) . . . . ?
C52 C51 C56 C55 -0.2(10) . . . . ?
N5 C51 C56 C55 176.3(6) . . . . ?
C5 N6 C61 C62 45.4(9) . . . . ?
Ru2 N6 C61 C62 -118.5(6) . . . . ?
C5 N6 C61 C66 -139.1(7) . . . . ?
Ru2 N6 C61 C66 57.0(8) . . . . ?
C66 C61 C62 C63 1.6(11) . . . . ?
N6 C61 C62 C63 177.0(6) . . . . ?
C61 C62 C63 C64 -0.8(11) . . . . ?
C61 C62 C63 Cl63 -178.3(5) . . . . ?
C62 C63 C64 C65 -0.9(12) . . . . ?
Cl63 C63 C64 C65 176.7(6) . . . . ?
C63 C64 C65 C66 1.7(13) . . . . ?
C63 C64 C65 Cl65 179.6(6) . . . . ?
C64 C65 C66 C61 -0.9(13) . . . . ?
Cl65 C65 C66 C61 -178.7(6) . . . . ?
C62 C61 C66 C65 -0.8(11) . . . . ?
N6 C61 C66 C65 -176.3(7) . . . . ?
O7 C8 C81 C85 -13.5(11) . . . . ?
O8 C8 C81 C85 166.6(7) . . . . ?
O7 C8 C81 C82 170.4(7) . . . . ?
O8 C8 C81 C82 -9.5(11) . . . . ?
O7 C8 C81 Fe1 -102.5(7) . . . . ?
O8 C8 C81 Fe1 77.6(8) . . . . ?
C88 Fe1 C81 C85 160.9(9) . . . . ?
C89 Fe1 C81 C85 -45.4(11) . . . . ?
C87 Fe1 C81 C85 -163.5(5) . . . . ?
C82 Fe1 C81 C85 118.9(6) . . . . ?
C86 Fe1 C81 C85 -121.8(5) . . . . ?
C84 Fe1 C81 C85 37.9(5) . . . . ?
C810 Fe1 C81 C85 -79.3(5) . . . . ?
C83 Fe1 C81 C85 81.5(5) . . . . ?
C88 Fe1 C81 C82 42.0(11) . . . . ?
C89 Fe1 C81 C82 -164.3(8) . . . . ?
C85 Fe1 C81 C82 -118.9(6) . . . . ?
C87 Fe1 C81 C82 77.6(6) . . . . ?
C86 Fe1 C81 C82 119.3(5) . . . . ?
C84 Fe1 C81 C82 -81.0(5) . . . . ?
C810 Fe1 C81 C82 161.8(5) . . . . ?
C83 Fe1 C81 C82 -37.4(4) . . . . ?
C88 Fe1 C81 C8 -77.1(12) . . . . ?
C89 Fe1 C81 C8 76.6(11) . . . . ?
C85 Fe1 C81 C8 122.0(8) . . . . ?
C87 Fe1 C81 C8 -41.5(8) . . . . ?
C82 Fe1 C81 C8 -119.1(8) . . . . ?
C86 Fe1 C81 C8 0.2(7) . . . . ?
C84 Fe1 C81 C8 159.9(7) . . . . ?
C810 Fe1 C81 C8 42.7(8) . . . . ?
C83 Fe1 C81 C8 -156.5(7) . . . . ?
C85 C81 C82 C83 -0.2(9) . . . . ?
C8 C81 C82 C83 176.6(7) . . . . ?
Fe1 C81 C82 C83 60.0(5) . . . . ?
C85 C81 C82 Fe1 -60.2(5) . . . . ?
C8 C81 C82 Fe1 116.6(7) . . . . ?
C88 Fe1 C82 C83 77.7(6) . . . . ?
C81 Fe1 C82 C83 -118.7(6) . . . . ?
C89 Fe1 C82 C83 47.3(10) . . . . ?
C85 Fe1 C82 C83 -81.0(5) . . . . ?
C87 Fe1 C82 C83 119.9(5) . . . . ?
C86 Fe1 C82 C83 160.7(5) . . . . ?
C84 Fe1 C82 C83 -37.3(5) . . . . ?
C810 Fe1 C82 C83 -168.1(9) . . . . ?
C88 Fe1 C82 C81 -163.6(5) . . . . ?
C89 Fe1 C82 C81 166.0(8) . . . . ?
C85 Fe1 C82 C81 37.7(4) . . . . ?
C87 Fe1 C82 C81 -121.4(5) . . . . ?
C86 Fe1 C82 C81 -80.6(5) . . . . ?
C84 Fe1 C82 C81 81.5(5) . . . . ?
C810 Fe1 C82 C81 -49.4(11) . . . . ?
C83 Fe1 C82 C81 118.7(6) . . . . ?
C81 C82 C83 C84 0.0(9) . . . . ?
Fe1 C82 C83 C84 58.8(5) . . . . ?
C81 C82 C83 Fe1 -58.9(5) . . . . ?
C88 Fe1 C83 C82 -119.8(5) . . . . ?
C81 Fe1 C83 C82 38.6(5) . . . . ?
C89 Fe1 C83 C82 -160.4(5) . . . . ?
C85 Fe1 C83 C82 82.5(5) . . . . ?
C87 Fe1 C83 C82 -77.9(6) . . . . ?
C86 Fe1 C83 C82 -47.4(10) . . . . ?
C84 Fe1 C83 C82 120.0(7) . . . . ?
C810 Fe1 C83 C82 168.6(8) . . . . ?
C88 Fe1 C83 C84 120.2(5) . . . . ?
C81 Fe1 C83 C84 -81.4(5) . . . . ?
C89 Fe1 C83 C84 79.5(5) . . . . ?
C85 Fe1 C83 C84 -37.5(4) . . . . ?
C87 Fe1 C83 C84 162.0(5) . . . . ?
C82 Fe1 C83 C84 -120.0(7) . . . . ?
C86 Fe1 C83 C84 -167.5(8) . . . . ?
C810 Fe1 C83 C84 48.5(11) . . . . ?
C82 C83 C84 C85 0.3(9) . . . . ?
Fe1 C83 C84 C85 59.1(5) . . . . ?
C82 C83 C84 Fe1 -58.8(6) . . . . ?
C88 Fe1 C84 C83 -77.5(6) . . . . ?
C81 Fe1 C84 C83 81.7(5) . . . . ?
C89 Fe1 C84 C83 -119.4(5) . . . . ?
C85 Fe1 C84 C83 119.6(6) . . . . ?
C87 Fe1 C84 C83 -44.1(11) . . . . ?
C82 Fe1 C84 C83 36.9(4) . . . . ?
C86 Fe1 C84 C83 165.7(9) . . . . ?
C810 Fe1 C84 C83 -161.3(5) . . . . ?
C88 Fe1 C84 C85 162.9(5) . . . . ?
C81 Fe1 C84 C85 -37.9(5) . . . . ?
C89 Fe1 C84 C85 121.0(5) . . . . ?
C87 Fe1 C84 C85 -163.7(8) . . . . ?
C82 Fe1 C84 C85 -82.7(5) . . . . ?
C86 Fe1 C84 C85 46.2(11) . . . . ?
C810 Fe1 C84 C85 79.2(6) . . . . ?
C83 Fe1 C84 C85 -119.6(6) . . . . ?
C82 C81 C85 C84 0.3(8) . . . . ?
C8 C81 C85 C84 -176.3(7) . . . . ?
Fe1 C81 C85 C84 -59.6(5) . . . . ?
C82 C81 C85 Fe1 60.0(5) . . . . ?
C8 C81 C85 Fe1 -116.7(7) . . . . ?
C83 C84 C85 C81 -0.4(8) . . . . ?
Fe1 C84 C85 C81 59.1(5) . . . . ?
C83 C84 C85 Fe1 -59.4(5) . . . . ?
C88 Fe1 C85 C81 -161.4(10) . . . . ?
C89 Fe1 C85 C81 162.9(5) . . . . ?
C87 Fe1 C85 C81 43.3(12) . . . . ?
C82 Fe1 C85 C81 -38.4(5) . . . . ?
C86 Fe1 C85 C81 78.0(6) . . . . ?
C84 Fe1 C85 C81 -118.9(7) . . . . ?
C810 Fe1 C85 C81 120.5(5) . . . . ?
C83 Fe1 C85 C81 -81.5(5) . . . . ?
C88 Fe1 C85 C84 -42.5(12) . . . . ?
C81 Fe1 C85 C84 118.9(7) . . . . ?
C89 Fe1 C85 C84 -78.3(6) . . . . ?
C87 Fe1 C85 C84 162.2(10) . . . . ?
C82 Fe1 C85 C84 80.5(5) . . . . ?
C86 Fe1 C85 C84 -163.1(5) . . . . ?
C810 Fe1 C85 C84 -120.6(5) . . . . ?
C83 Fe1 C85 C84 37.4(5) . . . . ?
C88 Fe1 C86 C87 37.8(5) . . . . ?
C81 Fe1 C86 C87 -120.0(5) . . . . ?
C89 Fe1 C86 C87 81.2(5) . . . . ?
C85 Fe1 C86 C87 -162.2(5) . . . . ?
C82 Fe1 C86 C87 -76.5(6) . . . . ?
C84 Fe1 C86 C87 163.1(9) . . . . ?
C810 Fe1 C86 C87 119.3(7) . . . . ?
C83 Fe1 C86 C87 -42.1(11) . . . . ?
C88 Fe1 C86 C810 -81.4(5) . . . . ?
C81 Fe1 C86 C810 120.8(5) . . . . ?
C89 Fe1 C86 C810 -38.1(5) . . . . ?
C85 Fe1 C86 C810 78.5(6) . . . . ?
C87 Fe1 C86 C810 -119.3(7) . . . . ?
C82 Fe1 C86 C810 164.3(5) . . . . ?
C84 Fe1 C86 C810 43.8(11) . . . . ?
C83 Fe1 C86 C810 -161.3(8) . . . . ?
C810 C86 C87 C88 1.0(10) . . . . ?
Fe1 C86 C87 C88 -58.6(6) . . . . ?
C810 C86 C87 Fe1 59.6(6) . . . . ?
C88 Fe1 C87 C86 -119.5(8) . . . . ?
C81 Fe1 C87 C86 79.1(6) . . . . ?
C89 Fe1 C87 C86 -81.7(5) . . . . ?
C85 Fe1 C87 C86 46.8(12) . . . . ?
C82 Fe1 C87 C86 121.6(5) . . . . ?
C84 Fe1 C87 C86 -165.1(8) . . . . ?
C810 Fe1 C87 C86 -37.9(5) . . . . ?
C83 Fe1 C87 C86 162.7(5) . . . . ?
C81 Fe1 C87 C88 -161.3(6) . . . . ?
C89 Fe1 C87 C88 37.8(6) . . . . ?
C85 Fe1 C87 C88 166.3(9) . . . . ?
C82 Fe1 C87 C88 -118.9(6) . . . . ?
C86 Fe1 C87 C88 119.5(8) . . . . ?
C84 Fe1 C87 C88 -45.6(12) . . . . ?
C810 Fe1 C87 C88 81.6(6) . . . . ?
C83 Fe1 C87 C88 -77.8(7) . . . . ?
C86 C87 C88 C89 -1.2(10) . . . . ?
Fe1 C87 C88 C89 -60.6(6) . . . . ?
C86 C87 C88 Fe1 59.4(6) . . . . ?
C81 Fe1 C88 C89 166.3(8) . . . . ?
C85 Fe1 C88 C89 -49.0(12) . . . . ?
C87 Fe1 C88 C89 118.2(8) . . . . ?
C82 Fe1 C88 C89 -162.4(5) . . . . ?
C86 Fe1 C88 C89 81.2(6) . . . . ?
C84 Fe1 C88 C89 -80.2(6) . . . . ?
C810 Fe1 C88 C89 37.2(5) . . . . ?
C83 Fe1 C88 C89 -121.5(5) . . . . ?
C81 Fe1 C88 C87 48.1(13) . . . . ?
C89 Fe1 C88 C87 -118.2(8) . . . . ?
C85 Fe1 C88 C87 -167.2(9) . . . . ?
C82 Fe1 C88 C87 79.3(7) . . . . ?
C86 Fe1 C88 C87 -37.0(6) . . . . ?
C84 Fe1 C88 C87 161.6(6) . . . . ?
C810 Fe1 C88 C87 -81.1(6) . . . . ?
C83 Fe1 C88 C87 120.2(6) . . . . ?
C87 C88 C89 C810 0.9(9) . . . . ?
Fe1 C88 C89 C810 -59.7(6) . . . . ?
C87 C88 C89 Fe1 60.6(6) . . . . ?
C81 Fe1 C89 C88 -165.7(8) . . . . ?
C85 Fe1 C89 C88 160.4(5) . . . . ?
C87 Fe1 C89 C88 -38.5(6) . . . . ?
C82 Fe1 C89 C88 42.1(11) . . . . ?
C86 Fe1 C89 C88 -81.9(6) . . . . ?
C84 Fe1 C89 C88 118.3(6) . . . . ?
C810 Fe1 C89 C88 -120.2(8) . . . . ?
C83 Fe1 C89 C88 76.2(6) . . . . ?
C88 Fe1 C89 C810 120.2(8) . . . . ?
C81 Fe1 C89 C810 -45.5(11) . . . . ?
C85 Fe1 C89 C810 -79.4(6) . . . . ?
C87 Fe1 C89 C810 81.7(6) . . . . ?
C82 Fe1 C89 C810 162.3(7) . . . . ?
C86 Fe1 C89 C810 38.3(5) . . . . ?
C84 Fe1 C89 C810 -121.5(5) . . . . ?
C83 Fe1 C89 C810 -163.6(5) . . . . ?
C88 C89 C810 C86 -0.3(9) . . . . ?
Fe1 C89 C810 C86 -59.4(5) . . . . ?
C88 C89 C810 Fe1 59.1(6) . . . . ?
C87 C86 C810 C89 -0.5(9) . . . . ?
Fe1 C86 C810 C89 59.1(5) . . . . ?
C87 C86 C810 Fe1 -59.6(6) . . . . ?
C88 Fe1 C810 C89 -36.8(5) . . . . ?
C81 Fe1 C810 C89 162.8(5) . . . . ?
C85 Fe1 C810 C89 120.3(5) . . . . ?
C87 Fe1 C810 C89 -81.0(6) . . . . ?
C82 Fe1 C810 C89 -160.0(8) . . . . ?
C86 Fe1 C810 C89 -118.3(7) . . . . ?
C84 Fe1 C810 C89 77.8(6) . . . . ?
C83 Fe1 C810 C89 41.9(12) . . . . ?
C88 Fe1 C810 C86 81.5(5) . . . . ?
C81 Fe1 C810 C86 -78.9(6) . . . . ?
C89 Fe1 C810 C86 118.3(7) . . . . ?
C85 Fe1 C810 C86 -121.5(5) . . . . ?
C87 Fe1 C810 C86 37.2(5) . . . . ?
C82 Fe1 C810 C86 -41.7(11) . . . . ?
C84 Fe1 C810 C86 -163.9(5) . . . . ?
C83 Fe1 C810 C86 160.2(8) . . . . ?
