#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304310.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_4304310
loop_
_publ_author_name
'Tarlok S. Lobana'
'Gagandeep Bawa'
'Ray J. Butcher'
_publ_section_title
;
Synthesis of CuII-RuII-CuII Trinuclear Complexes via Redox Reaction of
Copper(I) Across Thiosemicarbazones Coordinated to Ruthenium(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1488
_journal_page_last               1495
_journal_paper_doi               10.1021/ic701780g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C54 H50 Br2 Cu2 N8 P2 Ru S2'
_chemical_formula_sum            'C54 H50 Br2 Cu2 N8 P2 Ru S2'
_chemical_formula_weight         1325.05
_chemical_name_systematic
; 
 ? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.636(8)
_cell_angle_beta                 96.241(11)
_cell_angle_gamma                99.009(8)
_cell_formula_units_Z            2
_cell_length_a                   12.886(2)
_cell_length_b                   15.5562(8)
_cell_length_c                   16.2100(19)
_cell_measurement_reflns_used    7457
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.5267
_cell_measurement_theta_min      4.6701
_cell_volume                     2861.9(6)
_computing_cell_refinement
; 
CrysAlisPro V171.31.8 (Oxford Diffraction, 2007) 
;
_computing_data_collection
; 
CrysAlisPro V171.31.8 (Oxford Diffraction, 2007) 
;
_computing_data_reduction
; 
CrysAlisPro V171.31.8 (Oxford Diffraction, 2007) 
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.3370
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38135
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.67
_diffrn_reflns_theta_min         4.69
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
(compiled Jan 12 2007,17:49:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            olive-green
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         18183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.1971
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                6274
_reflns_number_total             18183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701780g-file001_7.cif
_cod_data_source_block           tr125
_cod_original_cell_volume        2862.0(6)
_cod_original_sg_symbol_H-M      'P 1'
_cod_database_code               4304310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ru Ru 0.242942(12) 0.337889(9) -0.302857(9) 0.03080(4) Uani 1 1 d . A .
Cu1A Cu 0.17036(2) 0.200789(16) -0.087759(14) 0.04914(8) Uani 1 1 d . . .
Cu1B Cu 0.41787(2) 0.093786(16) -0.290176(17) 0.05890(9) Uani 1 1 d . . .
Br1A Br 0.1636(4) 0.1751(3) 0.0410(2) 0.07766(10) Uani 0.0641(6) 1 d P A 1
Br1C Br 0.20855(3) 0.190839(19) 0.051400(15) 0.07766(10) Uani 0.94 1 d P A 2
Br1B Br 0.4760(5) -0.0467(3) -0.3243(4) 0.13573(15) Uani 0.0602(7) 1 d P B 1
Br1D Br 0.38340(4) -0.061539(19) -0.30038(2) 0.13573(15) Uani 0.94 1 d P B 2
S1A S 0.31687(4) 0.44607(3) -0.14153(3) 0.03916(15) Uani 1 1 d . . .
S1B S 0.19119(4) 0.18524(3) -0.44335(3) 0.04098(15) Uani 1 1 d . . .
P1 P 0.08749(4) 0.39759(3) -0.29412(3) 0.03668(15) Uani 1 1 d . . .
P2 P 0.34217(4) 0.40706(3) -0.37940(3) 0.03294(14) Uani 1 1 d . . .
N1A N 0.05597(15) 0.07583(11) -0.16112(10) 0.0602(6) Uani 1 1 d . A .
N2A N 0.14517(12) 0.20171(9) -0.20723(9) 0.0374(5) Uani 1 1 d . A .
N3A N 0.19724(12) 0.27958(9) -0.21201(8) 0.0379(5) Uani 1 1 d . . .
N4A N 0.26440(13) 0.32682(10) -0.05644(9) 0.0443(5) Uani 1 1 d . A .
N1B N 0.53494(15) 0.15874(11) -0.17453(11) 0.0653(6) Uani 1 1 d . B .
N2B N 0.42189(12) 0.22901(9) -0.25948(9) 0.0357(5) Uani 1 1 d . A .
N3B N 0.35084(12) 0.24486(9) -0.31447(9) 0.0378(5) Uani 1 1 d . . .
N4B N 0.31729(14) 0.07742(10) -0.39731(10) 0.0522(6) Uani 1 1 d . A .
C1A C 0.0084(3) 0.01428(18) -0.13347(17) 0.1015(11) Uani 1 1 d . . .
H1AA H 0.0271 0.0274 -0.0717 0.122 Uiso 1 1 calc R A .
C2A C -0.0680(3) -0.06914(18) -0.19161(17) 0.1097(12) Uani 1 1 d . A .
H2AA H -0.0986 -0.1117 -0.1697 0.132 Uiso 1 1 calc R . .
C3A C -0.0973(2) -0.08739(17) -0.28215(16) 0.0946(10) Uani 1 1 d . . .
H3AA H -0.1500 -0.1417 -0.3224 0.114 Uiso 1 1 calc R A .
C4A C -0.0488(2) -0.02552(14) -0.31210(14) 0.0644(8) Uani 1 1 d . A .
H4AA H -0.0663 -0.0381 -0.3738 0.077 Uiso 1 1 calc R . .
C5A C 0.02686(17) 0.05662(13) -0.25079(13) 0.0501(7) Uani 1 1 d . . .
C6A C 0.07962(16) 0.12925(12) -0.27453(12) 0.0443(6) Uani 1 1 d . A .
H6AA H 0.0672 0.1242 -0.3342 0.053 Uiso 1 1 calc R . .
C7A C 0.25967(15) 0.34599(12) -0.12851(11) 0.0412(6) Uani 1 1 d . A .
C8A C 0.33019(18) 0.39983(14) 0.03192(12) 0.0585(8) Uani 1 1 d . . .
H8AA H 0.3877 0.4389 0.0202 0.070 Uiso 1 1 calc R A .
H8AB H 0.3624 0.3674 0.0643 0.070 Uiso 1 1 calc R . .
C9A C 0.2681(2) 0.46431(19) 0.09191(15) 0.0891(12) Uani 1 1 d . A .
H9AA H 0.3155 0.5131 0.1473 0.134 Uiso 1 1 calc R . .
H9AB H 0.2147 0.4267 0.1078 0.134 Uiso 1 1 calc R . .
H9AC H 0.2339 0.4949 0.0594 0.134 Uiso 1 1 calc R . .
C1B C 0.5885(2) 0.11979(16) -0.12923(16) 0.0919(9) Uani 1 1 d . . .
H1BA H 0.5788 0.0526 -0.1551 0.110 Uiso 1 1 calc R B .
C2B C 0.6570(2) 0.17454(17) -0.04645(16) 0.0894(9) Uani 1 1 d . B .
H2BA H 0.6945 0.1449 -0.0176 0.107 Uiso 1 1 calc R . .
C3B C 0.66993(17) 0.27056(16) -0.00718(14) 0.0691(8) Uani 1 1 d . . .
H3BA H 0.7146 0.3081 0.0503 0.083 Uiso 1 1 calc R B .
C4B C 0.61798(16) 0.31353(15) -0.05101(13) 0.0564(7) Uani 1 1 d . B .
H4BA H 0.6288 0.3808 -0.0252 0.068 Uiso 1 1 calc R . .
C5B C 0.54819(16) 0.25588(14) -0.13512(13) 0.0510(7) Uani 1 1 d . . .
C6B C 0.48558(15) 0.29401(12) -0.18604(11) 0.0419(6) Uani 1 1 d . A .
H6BA H 0.4912 0.3601 -0.1670 0.050 Uiso 1 1 calc R . .
C7B C 0.29346(15) 0.15919(12) -0.38565(11) 0.0389(6) Uani 1 1 d . A .
C8B C 0.2600(2) -0.01155(15) -0.47886(15) 0.0797(9) Uani 1 1 d . . .
H8BA H 0.1869 -0.0068 -0.4944 0.096 Uiso 1 1 calc R B .
H8BB H 0.2575 -0.0664 -0.4646 0.096 Uiso 1 1 calc R . .
C9B C 0.3131(3) -0.0284(2) -0.56057(18) 0.1244(16) Uani 1 1 d . B .
H9BA H 0.2753 -0.0883 -0.6120 0.187 Uiso 1 1 calc R . .
H9BB H 0.3859 -0.0318 -0.5450 0.187 Uiso 1 1 calc R . .
H9BC H 0.3121 0.0241 -0.5770 0.187 Uiso 1 1 calc R . .
C1C C 0.46776(15) 0.36441(12) -0.39411(11) 0.0406(6) Uani 1 1 d . . .
C2C C 0.46360(17) 0.26995(14) -0.45804(14) 0.0579(7) Uani 1 1 d . . .
H2CA H 0.3978 0.2307 -0.4940 0.069 Uiso 1 1 calc R . .
C3C C 0.5528(2) 0.23318(16) -0.46960(17) 0.0776(10) Uani 1 1 d . . .
H3CA H 0.5481 0.1695 -0.5123 0.093 Uiso 1 1 calc R . .
C4C C 0.6489(2) 0.29083(17) -0.41791(16) 0.0851(9) Uani 1 1 d . . .
H4CA H 0.7103 0.2663 -0.4259 0.102 Uiso 1 1 calc R . .
C5C C 0.6570(2) 0.3825(2) -0.35544(18) 0.0901(11) Uani 1 1 d . . .
H5CA H 0.7235 0.4211 -0.3205 0.108 Uiso 1 1 calc R . .
C6C C 0.56577(16) 0.41943(16) -0.34335(15) 0.0627(8) Uani 1 1 d . . .
H6CA H 0.5716 0.4830 -0.2997 0.075 Uiso 1 1 calc R . .
C1D C 0.28847(14) 0.38092(11) -0.49979(10) 0.0332(5) Uani 1 1 d . . .
C2D C 0.35439(17) 0.37735(15) -0.56153(13) 0.0593(7) Uani 1 1 d . . .
H2DA H 0.4281 0.3884 -0.5430 0.071 Uiso 1 1 calc R . .
C3D C 0.31134(19) 0.35720(16) -0.65164(13) 0.0681(8) Uani 1 1 d . . .
H3DA H 0.3563 0.3531 -0.6937 0.082 Uiso 1 1 calc R . .
C4D C 0.20496(17) 0.34358(14) -0.67863(12) 0.0562(7) Uani 1 1 d . . .
H4DA H 0.1768 0.3313 -0.7388 0.067 Uiso 1 1 calc R . .
C5D C 0.13953(16) 0.34779(14) -0.61824(12) 0.0516(7) Uani 1 1 d . . .
H5DA H 0.0661 0.3380 -0.6369 0.062 Uiso 1 1 calc R . .
C6D C 0.18130(15) 0.36664(13) -0.52841(12) 0.0444(6) Uani 1 1 d . . .
H6DA H 0.1355 0.3696 -0.4872 0.053 Uiso 1 1 calc R . .
C1E C 0.39322(14) 0.53895(11) -0.32530(11) 0.0320(5) Uani 1 1 d . . .
C2E C 0.38494(15) 0.59354(12) -0.37341(13) 0.0446(6) Uani 1 1 d . . .
H2EA H 0.3562 0.5626 -0.4365 0.053 Uiso 1 1 calc R . .
C3E C 0.41898(17) 0.69461(14) -0.32896(14) 0.0581(7) Uani 1 1 d . . .
H3EA H 0.4103 0.7307 -0.3617 0.070 Uiso 1 1 calc R . .
C4E C 0.46512(18) 0.74011(15) -0.23698(15) 0.0632(9) Uani 1 1 d . . .
H4EA H 0.4896 0.8072 -0.2077 0.076 Uiso 1 1 calc R . .
C5E C 0.47561(18) 0.68740(15) -0.18750(15) 0.0607(8) Uani 1 1 d . . .
H5EA H 0.5065 0.7185 -0.1249 0.073 Uiso 1 1 calc R . .
C6E C 0.43962(15) 0.58754(13) -0.23187(12) 0.0434(6) Uani 1 1 d . . .
H6EA H 0.4467 0.5521 -0.1983 0.052 Uiso 1 1 calc R . .
C1F C -0.01034(15) 0.35641(13) -0.40178(11) 0.0402(6) Uani 1 1 d . . .
C2F C -0.03708(16) 0.25840(14) -0.46338(12) 0.0480(7) Uani 1 1 d . . .
H2FA H -0.0081 0.2146 -0.4481 0.058 Uiso 1 1 calc R . .
C3F C -0.10621(17) 0.22515(16) -0.54721(13) 0.0573(8) Uani 1 1 d . . .
H3FA H -0.1236 0.1595 -0.5881 0.069 Uiso 1 1 calc R . .
C4F C -0.14844(18) 0.28913(17) -0.56935(13) 0.0721(8) Uani 1 1 d . . .
H4FA H -0.1940 0.2670 -0.6261 0.087 Uiso 1 1 calc R . .
C5F C -0.12474(18) 0.38641(17) -0.50890(14) 0.0714(8) Uani 1 1 d . . .
H5FA H -0.1554 0.4294 -0.5242 0.086 Uiso 1 1 calc R . .
C6F C -0.05561(16) 0.41949(14) -0.42608(13) 0.0564(7) Uani 1 1 d . . .
H6FA H -0.0390 0.4853 -0.3857 0.068 Uiso 1 1 calc R . .
C1G C 0.09021(15) 0.52818(12) -0.23942(11) 0.0390(6) Uani 1 1 d . . .
C2G C 0.16810(17) 0.59293(13) -0.24754(13) 0.0502(7) Uani 1 1 d . . .
H2GA H 0.2213 0.5707 -0.2798 0.060 Uiso 1 1 calc R . .
C3G C 0.16926(18) 0.68946(14) -0.20924(14) 0.0585(8) Uani 1 1 d . . .
H3GA H 0.2228 0.7316 -0.2169 0.070 Uiso 1 1 calc R . .
C4G C 0.09352(19) 0.72655(16) -0.15961(13) 0.0639(8) Uani 1 1 d . . .
H4GA H 0.0960 0.7928 -0.1327 0.077 Uiso 1 1 calc R . .
C5G C 0.01538(19) 0.66322(16) -0.15142(15) 0.0661(9) Uani 1 1 d . . .
H5GA H -0.0372 0.6864 -0.1188 0.079 Uiso 1 1 calc R . .
C6G C 0.01201(17) 0.56417(14) -0.19075(13) 0.0556(7) Uani 1 1 d . . .
H6GA H -0.0427 0.5220 -0.1845 0.067 Uiso 1 1 calc R . .
C1H C 0.00702(15) 0.35702(13) -0.22348(12) 0.0432(6) Uani 1 1 d . . .
C2H C 0.04151(16) 0.40175(14) -0.12833(12) 0.0488(7) Uani 1 1 d . . .
H2HA H 0.1001 0.4542 -0.1014 0.059 Uiso 1 1 calc R . .
C3H C -0.0102(2) 0.36929(17) -0.07357(13) 0.0754(9) Uani 1 1 d . . .
H3HA H 0.0151 0.3989 -0.0100 0.091 Uiso 1 1 calc R . .
C4H C -0.0982(2) 0.29434(18) -0.11086(15) 0.0864(10) Uani 1 1 d . . .
H4HA H -0.1327 0.2726 -0.0734 0.104 Uiso 1 1 calc R . .
C5H C -0.1342(2) 0.25226(19) -0.20346(16) 0.0928(10) Uani 1 1 d . . .
H5HA H -0.1946 0.2015 -0.2294 0.111 Uiso 1 1 calc R . .
C6H C -0.08311(19) 0.28310(17) -0.26070(15) 0.0706(9) Uani 1 1 d . . .
H6HA H -0.1099 0.2538 -0.3241 0.085 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N3A Ru N3B 78.93(6) . . ?
N3A Ru P2 163.28(4) . . ?
N3B Ru P2 89.31(5) . . ?
N3A Ru P1 88.14(5) . . ?
N3B Ru P1 162.11(4) . . ?
P2 Ru P1 105.70(2) . . ?
N3A Ru S1A 66.72(3) . . ?
N3B Ru S1A 94.67(4) . . ?
P2 Ru S1A 102.888(19) . . ?
P1 Ru S1A 91.45(2) . . ?
N3A Ru S1B 96.27(3) . . ?
N3B Ru S1B 66.40(3) . . ?
P2 Ru S1B 89.742(19) . . ?
P1 Ru S1B 103.28(2) . . ?
S1A Ru S1B 157.36(2) . . ?
N2A Cu1A N4A 80.90(6) . . ?
N2A Cu1A N1A 79.14(7) . . ?
N4A Cu1A N1A 159.66(7) . . ?
N2A Cu1A Br1A 167.03(11) . . ?
N4A Cu1A Br1A 111.07(10) . . ?
N1A Cu1A Br1A 88.52(10) . . ?
N2A Cu1A Br1C 175.58(5) . . ?
N4A Cu1A Br1C 100.30(4) . . ?
N1A Cu1A Br1C 99.89(6) . . ?
Br1A Cu1A Br1C 14.11(11) . . ?
N2B Cu1B N4B 80.60(6) . . ?
N2B Cu1B N1B 79.99(6) . . ?
N4B Cu1B N1B 159.87(7) . . ?
N2B Cu1B Br1B 159.61(17) . . ?
N4B Cu1B Br1B 108.90(13) . . ?
N1B Cu1B Br1B 88.01(14) . . ?
N2B Cu1B Br1D 165.29(5) . . ?
N4B Cu1B Br1D 101.54(5) . . ?
N1B Cu1B Br1D 98.60(5) . . ?
Br1B Cu1B Br1D 33.04(17) . . ?
C7A S1A Ru 81.62(6) . . ?
C7B S1B Ru 80.93(5) . . ?
C1F P1 C1G 101.00(9) . . ?
C1F P1 C1H 101.98(8) . . ?
C1G P1 C1H 100.31(9) . . ?
C1F P1 Ru 118.10(6) . . ?
C1G P1 Ru 122.51(6) . . ?
C1H P1 Ru 109.82(7) . . ?
C1E P2 C1D 102.16(8) . . ?
C1E P2 C1C 101.05(8) . . ?
C1D P2 C1C 100.28(8) . . ?
C1E P2 Ru 119.24(6) . . ?
C1D P2 Ru 120.04(6) . . ?
C1C P2 Ru 110.94(7) . . ?
C1A N1A C5A 117.62(17) . . ?
C1A N1A Cu1A 129.50(14) . . ?
C5A N1A Cu1A 112.87(14) . . ?
C6A N2A N3A 125.21(16) . . ?
C6A N2A Cu1A 118.74(14) . . ?
N3A N2A Cu1A 116.04(9) . . ?
N2A N3A C7A 112.05(15) . . ?
N2A N3A Ru 144.60(9) . . ?
C7A N3A Ru 102.48(12) . . ?
C7A N4A C8A 118.59(16) . . ?
C7A N4A Cu1A 111.01(10) . . ?
C8A N4A Cu1A 130.31(14) . . ?
C1B N1B C5B 117.89(16) . . ?
C1B N1B Cu1B 130.01(13) . . ?
C5B N1B Cu1B 111.61(14) . . ?
C6B N2B N3B 125.91(15) . . ?
C6B N2B Cu1B 118.35(14) . . ?
N3B N2B Cu1B 115.53(9) . . ?
N2B N3B C7B 110.93(14) . . ?
N2B N3B Ru 138.70(10) . . ?
C7B N3B Ru 101.86(12) . . ?
C7B N4B C8B 119.00(18) . . ?
C7B N4B Cu1B 110.88(10) . . ?
C8B N4B Cu1B 129.73(15) . . ?
N1A C1A C2A 123.4(2) . . ?
N1A C1A H1AA 118.3 . . ?
C2A C1A H1AA 118.3 . . ?
C3A C2A C1A 118.4(3) . . ?
C3A C2A H2AA 120.8 . . ?
C1A C2A H2AA 120.8 . . ?
C4A C3A C2A 119.1(2) . . ?
C4A C3A H3AA 120.4 . . ?
C2A C3A H3AA 120.4 . . ?
C3A C4A C5A 119.9(2) . . ?
C3A C4A H4AA 120.1 . . ?
C5A C4A H4AA 120.1 . . ?
N1A C5A C4A 121.6(2) . . ?
N1A C5A C6A 114.11(15) . . ?
C4A C5A C6A 124.31(19) . . ?
N2A C6A C5A 115.00(18) . . ?
N2A C6A H6AA 122.5 . . ?
C5A C6A H6AA 122.5 . . ?
N4A C7A N3A 119.97(17) . . ?
N4A C7A S1A 132.18(12) . . ?
N3A C7A S1A 107.83(14) . . ?
N4A C8A C9A 112.74(19) . . ?
N4A C8A H8AA 109.0 . . ?
C9A C8A H8AA 109.0 . . ?
N4A C8A H8AB 109.0 . . ?
C9A C8A H8AB 109.0 . . ?
H8AA C8A H8AB 107.8 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N1B C1B C2B 122.5(2) . . ?
N1B C1B H1BA 118.7 . . ?
C2B C1B H1BA 118.7 . . ?
C3B C2B C1B 119.7(3) . . ?
C3B C2B H2BA 120.2 . . ?
C1B C2B H2BA 120.2 . . ?
C2B C3B C4B 119.91(19) . . ?
C2B C3B H3BA 120.0 . . ?
C4B C3B H3BA 120.0 . . ?
C3B C4B C5B 119.2(2) . . ?
C3B C4B H4BA 120.4 . . ?
C5B C4B H4BA 120.4 . . ?
N1B C5B C4B 120.8(2) . . ?
N1B C5B C6B 115.52(15) . . ?
C4B C5B C6B 123.71(18) . . ?
N2B C6B C5B 114.28(16) . . ?
N2B C6B H6BA 122.9 . . ?
C5B C6B H6BA 122.9 . . ?
N4B C7B N3B 120.78(17) . . ?
N4B C7B S1B 131.45(12) . . ?
N3B C7B S1B 107.70(14) . . ?
N4B C8B C9B 111.6(2) . . ?
N4B C8B H8BA 109.3 . . ?
C9B C8B H8BA 109.3 . . ?
N4B C8B H8BB 109.3 . . ?
C9B C8B H8BB 109.3 . . ?
H8BA C8B H8BB 108.0 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C6C C1C C2C 117.03(19) . . ?
C6C C1C P2 123.73(14) . . ?
C2C C1C P2 119.20(14) . . ?
C3C C2C C1C 121.96(18) . . ?
C3C C2C H2CA 119.0 . . ?
C1C C2C H2CA 119.0 . . ?
C2C C3C C4C 119.0(2) . . ?
C2C C3C H3CA 120.5 . . ?
C4C C3C H3CA 120.5 . . ?
C5C C4C C3C 121.3(3) . . ?
C5C C4C H4CA 119.4 . . ?
C3C C4C H4CA 119.4 . . ?
C4C C5C C6C 119.6(2) . . ?
C4C C5C H5CA 120.2 . . ?
C6C C5C H5CA 120.2 . . ?
C1C C6C C5C 121.21(19) . . ?
C1C C6C H6CA 119.4 . . ?
C5C C6C H6CA 119.4 . . ?
C6D C1D C2D 118.50(17) . . ?
C6D C1D P2 119.90(14) . . ?
C2D C1D P2 121.59(14) . . ?
C1D C2D C3D 120.1(2) . . ?
C1D C2D H2DA 119.9 . . ?
C3D C2D H2DA 119.9 . . ?
C4D C3D C2D 120.5(2) . . ?
C4D C3D H3DA 119.7 . . ?
C2D C3D H3DA 119.7 . . ?
C5D C4D C3D 119.84(19) . . ?
C5D C4D H4DA 120.1 . . ?
C3D C4D H4DA 120.1 . . ?
C4D C5D C6D 120.24(19) . . ?
C4D C5D H5DA 119.9 . . ?
C6D C5D H5DA 119.9 . . ?
C1D C6D C5D 120.78(19) . . ?
C1D C6D H6DA 119.6 . . ?
C5D C6D H6DA 119.6 . . ?
C2E C1E C6E 117.74(15) . . ?
C2E C1E P2 122.46(11) . . ?
C6E C1E P2 119.78(15) . . ?
C1E C2E C3E 121.10(17) . . ?
C1E C2E H2EA 119.5 . . ?
C3E C2E H2EA 119.4 . . ?
C4E C3E C2E 119.6(2) . . ?
C4E C3E H3EA 120.2 . . ?
C2E C3E H3EA 120.2 . . ?
C3E C4E C5E 120.52(19) . . ?
C3E C4E H4EA 119.7 . . ?
C5E C4E H4EA 119.7 . . ?
C6E C5E C4E 119.31(19) . . ?
C6E C5E H5EA 120.3 . . ?
C4E C5E H5EA 120.3 . . ?
C5E C6E C1E 121.7(2) . . ?
C5E C6E H6EA 119.2 . . ?
C1E C6E H6EA 119.2 . . ?
C6F C1F C2F 118.21(16) . . ?
C6F C1F P1 122.71(12) . . ?
C2F C1F P1 119.03(16) . . ?
C3F C2F C1F 120.8(2) . . ?
C3F C2F H2FA 119.6 . . ?
C1F C2F H2FA 119.6 . . ?
C4F C3F C2F 119.48(18) . . ?
C4F C3F H3FA 120.3 . . ?
C2F C3F H3FA 120.3 . . ?
C3F C4F C5F 120.90(19) . . ?
C3F C4F H4FA 119.6 . . ?
C5F C4F H4FA 119.6 . . ?
C4F C5F C6F 119.6(2) . . ?
C4F C5F H5FA 120.2 . . ?
C6F C5F H5FA 120.2 . . ?
C5F C6F C1F 120.95(18) . . ?
C5F C6F H6FA 119.5 . . ?
C1F C6F H6FA 119.5 . . ?
C2G C1G C6G 117.69(18) . . ?
C2G C1G P1 120.73(15) . . ?
C6G C1G P1 121.55(15) . . ?
C3G C2G C1G 121.2(2) . . ?
C3G C2G H2GA 119.4 . . ?
C1G C2G H2GA 119.4 . . ?
C2G C3G C4G 121.9(2) . . ?
C2G C3G H3GA 119.0 . . ?
C4G C3G H3GA 119.0 . . ?
C5G C4G C3G 117.6(2) . . ?
C5G C4G H4GA 121.2 . . ?
C3G C4G H4GA 121.2 . . ?
C4G C5G C6G 121.4(2) . . ?
C4G C5G H5GA 119.3 . . ?
C6G C5G H5GA 119.3 . . ?
C1G C6G C5G 120.1(2) . . ?
C1G C6G H6GA 119.9 . . ?
C5G C6G H6GA 119.9 . . ?
C6H C1H C2H 118.3(2) . . ?
C6H C1H P1 123.46(15) . . ?
C2H C1H P1 118.21(14) . . ?
C3H C2H C1H 120.50(17) . . ?
C3H C2H H2HA 119.7 . . ?
C1H C2H H2HA 119.8 . . ?
C4H C3H C2H 121.08(19) . . ?
C4H C3H H3HA 119.5 . . ?
C2H C3H H3HA 119.5 . . ?
C5H C4H C3H 118.7(3) . . ?
C5H C4H H4HA 120.6 . . ?
C3H C4H H4HA 120.6 . . ?
C4H C5H C6H 121.5(2) . . ?
C4H C5H H5HA 119.2 . . ?
C6H C5H H5HA 119.2 . . ?
C1H C6H C5H 119.83(19) . . ?
C1H C6H H6HA 120.1 . . ?
C5H C6H H6HA 120.1 . . ?
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
Ru N3A 2.1150(16) . ?
Ru N3B 2.1267(16) . ?
Ru P2 2.3151(6) . ?
Ru P1 2.3303(6) . ?
Ru S1A 2.4220(6) . ?
Ru S1B 2.4363(5) . ?
Cu1A N2A 1.9350(15) . ?
Cu1A N4A 1.9653(15) . ?
Cu1A N1A 2.0397(15) . ?
Cu1A Br1A 2.291(4) . ?
Cu1A Br1C 2.3298(5) . ?
Cu1B N2B 1.9398(14) . ?
Cu1B N4B 1.9493(17) . ?
Cu1B N1B 2.0346(16) . ?
Cu1B Br1B 2.288(5) . ?
Cu1B Br1D 2.3190(4) . ?
S1A C7A 1.720(2) . ?
S1B C7B 1.730(2) . ?
P1 C1F 1.8390(17) . ?
P1 C1G 1.8395(18) . ?
P1 C1H 1.855(2) . ?
P2 C1E 1.8339(15) . ?
P2 C1D 1.8465(17) . ?
P2 C1C 1.845(2) . ?
N1A C1A 1.314(4) . ?
N1A C5A 1.352(3) . ?
N2A C6A 1.2848(18) . ?
N2A N3A 1.326(2) . ?
N3A C7A 1.3725(18) . ?
N4A C7A 1.318(3) . ?
N4A C8A 1.4624(19) . ?
N1B C1B 1.332(3) . ?
N1B C5B 1.346(2) . ?
N2B C6B 1.2797(18) . ?
N2B N3B 1.330(2) . ?
N3B C7B 1.3704(18) . ?
N4B C7B 1.297(2) . ?
N4B C8B 1.466(2) . ?
C1A C2A 1.386(3) . ?
C1A H1AA 0.9300 . ?
C2A C3A 1.370(4) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.349(4) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.383(2) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.437(3) . ?
C6A H6AA 0.9300 . ?
C8A C9A 1.483(3) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C1B C2B 1.364(3) . ?
C1B H1BA 0.9300 . ?
C2B C3B 1.331(3) . ?
C2B H2BA 0.9300 . ?
C3B C4B 1.354(4) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.391(2) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.448(3) . ?
C6B H6BA 0.9300 . ?
C8B C9B 1.502(4) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C1C C6C 1.361(2) . ?
C1C C2C 1.389(2) . ?
C2C C3C 1.360(3) . ?
C2C H2CA 0.9300 . ?
C3C C4C 1.356(3) . ?
C3C H3CA 0.9300 . ?
C4C C5C 1.341(3) . ?
C4C H4CA 0.9300 . ?
C5C C6C 1.385(4) . ?
C5C H5CA 0.9300 . ?
C6C H6CA 0.9300 . ?
C1D C6D 1.360(3) . ?
C1D C2D 1.371(3) . ?
C2D C3D 1.388(3) . ?
C2D H2DA 0.9300 . ?
C3D C4D 1.348(3) . ?
C3D H3DA 0.9300 . ?
C4D C5D 1.348(3) . ?
C4D H4DA 0.9300 . ?
C5D C6D 1.386(3) . ?
C5D H5DA 0.9300 . ?
C6D H6DA 0.9300 . ?
C1E C2E 1.379(3) . ?
C1E C6E 1.389(2) . ?
C2E C3E 1.398(2) . ?
C2E H2EA 0.9300 . ?
C3E C4E 1.369(3) . ?
C3E H3EA 0.9300 . ?
C4E C5E 1.376(4) . ?
C4E H4EA 0.9300 . ?
C5E C6E 1.384(3) . ?
C5E H5EA 0.9300 . ?
C6E H6EA 0.9300 . ?
C1F C6F 1.382(3) . ?
C1F C2F 1.390(2) . ?
C2F C3F 1.383(3) . ?
C2F H2FA 0.9300 . ?
C3F C4F 1.357(4) . ?
C3F H3FA 0.9300 . ?
C4F C5F 1.377(3) . ?
C4F H4FA 0.9300 . ?
C5F C6F 1.372(3) . ?
C5F H5FA 0.9300 . ?
C6F H6FA 0.9300 . ?
C1G C2G 1.365(3) . ?
C1G C6G 1.390(3) . ?
C2G C3G 1.362(3) . ?
C2G H2GA 0.9300 . ?
C3G C4G 1.376(3) . ?
C3G H3GA 0.9300 . ?
C4G C5G 1.353(3) . ?
C4G H4GA 0.9300 . ?
C5G C6G 1.392(3) . ?
C5G H5GA 0.9300 . ?
C6G H6GA 0.9300 . ?
C1H C6H 1.373(3) . ?
C1H C2H 1.386(2) . ?
C2H C3H 1.373(3) . ?
C2H H2HA 0.9300 . ?
C3H C4H 1.363(3) . ?
C3H H3HA 0.9300 . ?
C4H C5H 1.353(3) . ?
C4H H4HA 0.9300 . ?
C5H C6H 1.389(4) . ?
C5H H5HA 0.9300 . ?
C6H H6HA 0.9300 . ?
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
N3A Ru S1A C7A 6.53(8) . . . . ?
N3B Ru S1A C7A -69.30(8) . . . . ?
P2 Ru S1A C7A -159.66(7) . . . . ?
P1 Ru S1A C7A 93.87(7) . . . . ?
S1B Ru S1A C7A -37.22(9) . . . . ?
N3A Ru S1B C7B -65.18(8) . . . . ?
N3B Ru S1B C7B 9.82(8) . . . . ?
P2 Ru S1B C7B 99.18(7) . . . . ?
P1 Ru S1B C7B -154.75(7) . . . . ?
S1A Ru S1B C7B -25.47(9) . . . . ?
N3A Ru P1 C1F -120.12(8) . . . . ?
N3B Ru P1 C1F -76.66(15) . . . . ?
P2 Ru P1 C1F 69.42(8) . . . . ?
S1A Ru P1 C1F 173.24(8) . . . . ?
S1B Ru P1 C1F -24.11(8) . . . . ?
N3A Ru P1 C1G 113.24(8) . . . . ?
N3B Ru P1 C1G 156.69(14) . . . . ?
P2 Ru P1 C1G -57.23(8) . . . . ?
S1A Ru P1 C1G 46.59(8) . . . . ?
S1B Ru P1 C1G -150.75(8) . . . . ?
N3A Ru P1 C1H -3.84(6) . . . . ?
N3B Ru P1 C1H 39.61(13) . . . . ?
P2 Ru P1 C1H -174.31(5) . . . . ?
S1A Ru P1 C1H -70.49(5) . . . . ?
S1B Ru P1 C1H 92.17(5) . . . . ?
N3A Ru P2 C1E -80.37(14) . . . . ?
N3B Ru P2 C1E -125.36(7) . . . . ?
P1 Ru P2 C1E 64.51(7) . . . . ?
S1A Ru P2 C1E -30.73(7) . . . . ?
S1B Ru P2 C1E 168.23(7) . . . . ?
N3A Ru P2 C1D 152.57(14) . . . . ?
N3B Ru P2 C1D 107.58(7) . . . . ?
P1 Ru P2 C1D -62.55(7) . . . . ?
S1A Ru P2 C1D -157.79(7) . . . . ?
S1B Ru P2 C1D 41.18(7) . . . . ?
N3A Ru P2 C1C 36.34(14) . . . . ?
N3B Ru P2 C1C -8.66(6) . . . . ?
P1 Ru P2 C1C -178.79(5) . . . . ?
S1A Ru P2 C1C 85.98(5) . . . . ?
S1B Ru P2 C1C -75.06(5) . . . . ?
N2A Cu1A N1A C1A -176.9(3) . . . . ?
N4A Cu1A N1A C1A -165.6(2) . . . . ?
Br1A Cu1A N1A C1A -0.9(3) . . . . ?
Br1C Cu1A N1A C1A 7.5(3) . . . . ?
N2A Cu1A N1A C5A 2.79(15) . . . . ?
N4A Cu1A N1A C5A 14.1(3) . . . . ?
Br1A Cu1A N1A C5A 178.8(2) . . . . ?
Br1C Cu1A N1A C5A -172.83(15) . . . . ?
N4A Cu1A N2A C6A -179.51(16) . . . . ?
N1A Cu1A N2A C6A -3.46(16) . . . . ?
Br1A Cu1A N2A C6A -21.6(6) . . . . ?
Br1C Cu1A N2A C6A 74.3(6) . . . . ?
N4A Cu1A N2A N3A -0.45(13) . . . . ?
N1A Cu1A N2A N3A 175.60(14) . . . . ?
Br1A Cu1A N2A N3A 157.5(5) . . . . ?
Br1C Cu1A N2A N3A -106.6(5) . . . . ?
C6A N2A N3A C7A 178.53(19) . . . . ?
Cu1A N2A N3A C7A -0.5(2) . . . . ?
C6A N2A N3A Ru -14.9(3) . . . . ?
Cu1A N2A N3A Ru 166.06(14) . . . . ?
N3B Ru N3A N2A -75.5(2) . . . . ?
P2 Ru N3A N2A -121.56(19) . . . . ?
P1 Ru N3A N2A 92.1(2) . . . . ?
S1A Ru N3A N2A -175.5(2) . . . . ?
S1B Ru N3A N2A -11.1(2) . . . . ?
N3B Ru N3A C7A 91.75(12) . . . . ?
P2 Ru N3A C7A 45.7(2) . . . . ?
P1 Ru N3A C7A -100.68(12) . . . . ?
S1A Ru N3A C7A -8.30(11) . . . . ?
S1B Ru N3A C7A 156.17(11) . . . . ?
N2A Cu1A N4A C7A 1.29(14) . . . . ?
N1A Cu1A N4A C7A -9.9(3) . . . . ?
Br1A Cu1A N4A C7A -173.52(18) . . . . ?
Br1C Cu1A N4A C7A 176.98(13) . . . . ?
N2A Cu1A N4A C8A 177.72(19) . . . . ?
N1A Cu1A N4A C8A 166.5(2) . . . . ?
Br1A Cu1A N4A C8A 2.9(2) . . . . ?
Br1C Cu1A N4A C8A -6.59(19) . . . . ?
N2B Cu1B N1B C1B 176.0(2) . . . . ?
N4B Cu1B N1B C1B -168.4(2) . . . . ?
Br1B Cu1B N1B C1B -20.5(3) . . . . ?
Br1D Cu1B N1B C1B 10.9(2) . . . . ?
N2B Cu1B N1B C5B 4.35(16) . . . . ?
N4B Cu1B N1B C5B 19.9(3) . . . . ?
Br1B Cu1B N1B C5B 167.8(2) . . . . ?
Br1D Cu1B N1B C5B -160.81(15) . . . . ?
N4B Cu1B N2B C6B -177.30(16) . . . . ?
N1B Cu1B N2B C6B -2.67(15) . . . . ?
Br1B Cu1B N2B C6B -57.5(5) . . . . ?
Br1D Cu1B N2B C6B 83.1(2) . . . . ?
N4B Cu1B N2B N3B 7.62(13) . . . . ?
N1B Cu1B N2B N3B -177.75(14) . . . . ?
Br1B Cu1B N2B N3B 127.4(4) . . . . ?
Br1D Cu1B N2B N3B -92.0(2) . . . . ?
C6B N2B N3B C7B -178.30(19) . . . . ?
Cu1B N2B N3B C7B -3.64(19) . . . . ?
C6B N2B N3B Ru -38.1(3) . . . . ?
Cu1B N2B N3B Ru 136.61(12) . . . . ?
N3A Ru N3B N2B -52.98(18) . . . . ?
P2 Ru N3B N2B 115.05(18) . . . . ?
P1 Ru N3B N2B -97.44(17) . . . . ?
S1A Ru N3B N2B 12.18(18) . . . . ?
S1B Ru N3B N2B -154.93(19) . . . . ?
N3A Ru N3B C7B 89.40(12) . . . . ?
P2 Ru N3B C7B -102.56(12) . . . . ?
P1 Ru N3B C7B 44.9(2) . . . . ?
S1A Ru N3B C7B 154.56(12) . . . . ?
S1B Ru N3B C7B -12.54(11) . . . . ?
N2B Cu1B N4B C7B -9.98(15) . . . . ?
N1B Cu1B N4B C7B -25.5(3) . . . . ?
Br1B Cu1B N4B C7B -171.3(2) . . . . ?
Br1D Cu1B N4B C7B 155.21(14) . . . . ?
N2B Cu1B N4B C8B 177.4(2) . . . . ?
N1B Cu1B N4B C8B 161.9(2) . . . . ?
Br1B Cu1B N4B C8B 16.1(3) . . . . ?
Br1D Cu1B N4B C8B -17.4(2) . . . . ?
C5A N1A C1A C2A 1.0(4) . . . . ?
Cu1A N1A C1A C2A -179.3(2) . . . . ?
N1A C1A C2A C3A -1.5(5) . . . . ?
C1A C2A C3A C4A 2.0(5) . . . . ?
C2A C3A C4A C5A -2.1(4) . . . . ?
C1A N1A C5A C4A -1.1(4) . . . . ?
Cu1A N1A C5A C4A 179.24(18) . . . . ?
C1A N1A C5A C6A 177.8(2) . . . . ?
Cu1A N1A C5A C6A -1.9(2) . . . . ?
C3A C4A C5A N1A 1.6(4) . . . . ?
C3A C4A C5A C6A -177.1(2) . . . . ?
N3A N2A C6A C5A -175.56(18) . . . . ?
Cu1A N2A C6A C5A 3.4(2) . . . . ?
N1A C5A C6A N2A -0.8(3) . . . . ?
C4A C5A C6A N2A 178.0(2) . . . . ?
C8A N4A C7A N3A -178.94(18) . . . . ?
Cu1A N4A C7A N3A -2.0(2) . . . . ?
C8A N4A C7A S1A -1.1(3) . . . . ?
Cu1A N4A C7A S1A 175.83(14) . . . . ?
N2A N3A C7A N4A 1.7(3) . . . . ?
Ru N3A C7A N4A -170.34(16) . . . . ?
N2A N3A C7A S1A -176.64(13) . . . . ?
Ru N3A C7A S1A 11.31(14) . . . . ?
Ru S1A C7A N4A 172.2(2) . . . . ?
Ru S1A C7A N3A -9.73(12) . . . . ?
C7A N4A C8A C9A 93.9(3) . . . . ?
Cu1A N4A C8A C9A -82.3(3) . . . . ?
C5B N1B C1B C2B -1.4(4) . . . . ?
Cu1B N1B C1B C2B -172.7(2) . . . . ?
N1B C1B C2B C3B 1.7(4) . . . . ?
C1B C2B C3B C4B -2.3(4) . . . . ?
C2B C3B C4B C5B 2.6(4) . . . . ?
C1B N1B C5B C4B 1.7(3) . . . . ?
Cu1B N1B C5B C4B 174.53(17) . . . . ?
C1B N1B C5B C6B -178.2(2) . . . . ?
Cu1B N1B C5B C6B -5.4(2) . . . . ?
C3B C4B C5B N1B -2.4(3) . . . . ?
C3B C4B C5B C6B 177.6(2) . . . . ?
N3B N2B C6B C5B 175.01(18) . . . . ?
Cu1B N2B C6B C5B 0.5(2) . . . . ?
N1B C5B C6B N2B 3.5(3) . . . . ?
C4B C5B C6B N2B -176.5(2) . . . . ?
C8B N4B C7B N3B -174.8(2) . . . . ?
Cu1B N4B C7B N3B 11.7(2) . . . . ?
C8B N4B C7B S1B 8.8(3) . . . . ?
Cu1B N4B C7B S1B -164.70(14) . . . . ?
N2B N3B C7B N4B -5.6(3) . . . . ?
Ru N3B C7B N4B -160.09(17) . . . . ?
N2B N3B C7B S1B 171.57(13) . . . . ?
Ru N3B C7B S1B 17.11(14) . . . . ?
Ru S1B C7B N4B 162.0(2) . . . . ?
Ru S1B C7B N3B -14.75(12) . . . . ?
C7B N4B C8B C9B 87.5(3) . . . . ?
Cu1B N4B C8B C9B -100.4(3) . . . . ?
C1E P2 C1C C6C 22.4(2) . . . . ?
C1D P2 C1C C6C 127.1(2) . . . . ?
Ru P2 C1C C6C -105.0(2) . . . . ?
C1E P2 C1C C2C -159.89(18) . . . . ?
C1D P2 C1C C2C -55.20(19) . . . . ?
Ru P2 C1C C2C 72.69(18) . . . . ?
C6C C1C C2C C3C 0.4(4) . . . . ?
P2 C1C C2C C3C -177.5(2) . . . . ?
C1C C2C C3C C4C -0.8(4) . . . . ?
C2C C3C C4C C5C 0.6(5) . . . . ?
C3C C4C C5C C6C -0.1(5) . . . . ?
C2C C1C C6C C5C 0.2(4) . . . . ?
P2 C1C C6C C5C 178.0(2) . . . . ?
C4C C5C C6C C1C -0.3(5) . . . . ?
C1E P2 C1D C6D -100.89(16) . . . . ?
C1C P2 C1D C6D 155.32(15) . . . . ?
Ru P2 C1D C6D 33.68(17) . . . . ?
C1E P2 C1D C2D 77.75(17) . . . . ?
C1C P2 C1D C2D -26.04(18) . . . . ?
Ru P2 C1D C2D -147.68(14) . . . . ?
C6D C1D C2D C3D -1.5(3) . . . . ?
P2 C1D C2D C3D 179.81(17) . . . . ?
C1D C2D C3D C4D 1.8(3) . . . . ?
C2D C3D C4D C5D -1.2(3) . . . . ?
C3D C4D C5D C6D 0.4(3) . . . . ?
C2D C1D C6D C5D 0.7(3) . . . . ?
P2 C1D C6D C5D 179.42(15) . . . . ?
C4D C5D C6D C1D -0.2(3) . . . . ?
C1D P2 C1E C2E 0.86(18) . . . . ?
C1C P2 C1E C2E 104.04(17) . . . . ?
Ru P2 C1E C2E -134.18(15) . . . . ?
C1D P2 C1E C6E 179.04(16) . . . . ?
C1C P2 C1E C6E -77.77(17) . . . . ?
Ru P2 C1E C6E 44.01(17) . . . . ?
C6E C1E C2E C3E -2.0(3) . . . . ?
P2 C1E C2E C3E 176.22(16) . . . . ?
C1E C2E C3E C4E 2.6(3) . . . . ?
C2E C3E C4E C5E -1.7(3) . . . . ?
C3E C4E C5E C6E 0.4(4) . . . . ?
C4E C5E C6E C1E 0.1(3) . . . . ?
C2E C1E C6E C5E 0.7(3) . . . . ?
P2 C1E C6E C5E -177.59(17) . . . . ?
C1G P1 C1F C6F 3.9(2) . . . . ?
C1H P1 C1F C6F 107.08(19) . . . . ?
Ru P1 C1F C6F -132.50(16) . . . . ?
C1G P1 C1F C2F -178.73(17) . . . . ?
C1H P1 C1F C2F -75.56(18) . . . . ?
Ru P1 C1F C2F 44.85(19) . . . . ?
C6F C1F C2F C3F 0.7(3) . . . . ?
P1 C1F C2F C3F -176.74(17) . . . . ?
C1F C2F C3F C4F -0.1(3) . . . . ?
C2F C3F C4F C5F -1.0(4) . . . . ?
C3F C4F C5F C6F 1.5(4) . . . . ?
C4F C5F C6F C1F -0.8(4) . . . . ?
C2F C1F C6F C5F -0.3(3) . . . . ?
P1 C1F C6F C5F 177.11(18) . . . . ?
C1F P1 C1G C2G -97.24(17) . . . . ?
C1H P1 C1G C2G 158.26(16) . . . . ?
Ru P1 C1G C2G 36.63(18) . . . . ?
C1F P1 C1G C6G 80.99(17) . . . . ?
C1H P1 C1G C6G -23.51(18) . . . . ?
Ru P1 C1G C6G -145.14(14) . . . . ?
C6G C1G C2G C3G 0.1(3) . . . . ?
P1 C1G C2G C3G 178.35(16) . . . . ?
C1G C2G C3G C4G 1.0(3) . . . . ?
C2G C3G C4G C5G -1.4(3) . . . . ?
C3G C4G C5G C6G 0.7(3) . . . . ?
C2G C1G C6G C5G -0.7(3) . . . . ?
P1 C1G C6G C5G -178.97(16) . . . . ?
C4G C5G C6G C1G 0.3(3) . . . . ?
C1F P1 C1H C6H 22.9(2) . . . . ?
C1G P1 C1H C6H 126.6(2) . . . . ?
Ru P1 C1H C6H -103.1(2) . . . . ?
C1F P1 C1H C2H -159.09(17) . . . . ?
C1G P1 C1H C2H -55.38(19) . . . . ?
Ru P1 C1H C2H 74.87(18) . . . . ?
C6H C1H C2H C3H 3.3(3) . . . . ?
P1 C1H C2H C3H -174.79(19) . . . . ?
C1H C2H C3H C4H -1.8(4) . . . . ?
C2H C3H C4H C5H -0.2(4) . . . . ?
C3H C4H C5H C6H 0.7(5) . . . . ?
C2H C1H C6H C5H -2.9(4) . . . . ?
P1 C1H C6H C5H 175.1(2) . . . . ?
C4H C5H C6H C1H 0.9(4) . . . . ?
