#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304309.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_4304309
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_sum            'C54 H50 Cl2 Cu2 N8 P2 Ru S2'
_chemical_formula_weight         1236.13
_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                114.585(8)
_cell_angle_beta                 96.333(7)
_cell_angle_gamma                99.163(7)
_cell_formula_units_Z            2
_cell_length_a                   12.9527(10)
_cell_length_b                   15.3932(14)
_cell_length_c                   16.1930(14)
_cell_measurement_reflns_used    10406
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.4907
_cell_measurement_theta_min      4.5996
_cell_volume                     2841.9(5)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction)'
_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_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.900
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.1780
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41345
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         4.61
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89574
_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    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         18572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.0431
_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)+(0.0481P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                7737
_reflns_number_total             18572
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic701780g-file001_6.cif
_cod_data_source_block           tr124
_cod_original_cell_volume        2841.9(4)
_cod_database_code               4304309
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 0.256516(8) 1.163622(6) -0.197324(6) 0.03133(3) Uani 1 1 d . A .
Cu1A Cu 0.077989(16) 1.410934(10) -0.205410(12) 0.05728(6) Uani 1 1 d . . .
Cu1B Cu 0.332931(16) 1.298816(10) -0.415461(10) 0.05184(5) Uani 1 1 d . . .
Cl1A Cl 0.0574(3) 1.55187(15) -0.18159(19) 0.1089(2) Uani 0.1749(11) 1 d P A 1
Cl1C Cl 0.10775(6) 1.56167(3) -0.19107(4) 0.1089(2) Uani 0.83 1 d P A 2
Cl1B Cl 0.30532(9) 1.29532(5) -0.55627(5) 0.07691(17) Uani 0.4994(10) 1 d P B 1
Cl1D Cl 0.30475(9) 1.31561(6) -0.54159(5) 0.07691(17) Uani 0.50 1 d P B 2
S1A S 0.30855(3) 1.31741(2) -0.05612(2) 0.04142(10) Uani 1 1 d . . .
S1B S 0.18218(3) 1.05378(2) -0.35904(2) 0.04002(10) Uani 1 1 d . . .
P1 P 0.41162(3) 1.10383(2) -0.20564(2) 0.03658(9) Uani 1 1 d . . .
P2 P 0.15714(3) 1.092916(19) -0.12067(2) 0.03278(9) Uani 1 1 d . . .
N1A N -0.03805(10) 1.34581(7) -0.32172(8) 0.0603(4) Uani 1 1 d . A .
N2A N 0.07808(8) 1.27454(6) -0.24014(6) 0.0361(3) Uani 1 1 d . A .
N3A N 0.15006(8) 1.25790(6) -0.18535(6) 0.0360(3) Uani 1 1 d . . .
N4A N 0.17936(10) 1.42780(7) -0.09871(7) 0.0505(4) Uani 1 1 d . A .
N1B N 0.44907(11) 1.42345(7) -0.34304(7) 0.0634(4) Uani 1 1 d . B .
N2B N 0.35560(9) 1.29952(6) -0.29418(6) 0.0400(3) Uani 1 1 d . A .
N3B N 0.30199(9) 1.22213(6) -0.28894(6) 0.0388(3) Uani 1 1 d . . .
N4B N 0.23525(10) 1.17257(7) -0.44562(6) 0.0467(4) Uani 1 1 d . A .
C1A C -0.09339(15) 1.38665(11) -0.36430(12) 0.0905(6) Uani 1 1 d . . .
H1AA H -0.0859 1.4543 -0.3353 0.109 Uiso 1 1 calc R A .
C2A C -0.16092(15) 1.33356(12) -0.44902(12) 0.0926(6) Uani 1 1 d . A .
H2AA H -0.1980 1.3646 -0.4768 0.111 Uiso 1 1 calc R . .
C3A C -0.17207(13) 1.23540(12) -0.49096(11) 0.0752(6) Uani 1 1 d . . .
H3AA H -0.2167 1.1979 -0.5486 0.090 Uiso 1 1 calc R A .
C4A C -0.11726(12) 1.19116(11) -0.44829(10) 0.0608(5) Uani 1 1 d . A .
H4AA H -0.1252 1.1234 -0.4760 0.073 Uiso 1 1 calc R . .
C5A C -0.05020(11) 1.24880(9) -0.36369(9) 0.0479(4) Uani 1 1 d . . .
C6A C 0.01458(10) 1.20968(9) -0.31336(8) 0.0443(4) Uani 1 1 d . A .
H6AA H 0.0096 1.1428 -0.3334 0.053 Uiso 1 1 calc R . .
C7A C 0.20582(10) 1.34399(8) -0.11281(8) 0.0389(4) Uani 1 1 d . A .
C8A C 0.23471(14) 1.51600(10) -0.01561(10) 0.0684(6) Uani 1 1 d . . .
H8AA H 0.2371 1.5726 -0.0281 0.082 Uiso 1 1 calc R A .
H8AB H 0.3076 1.5116 0.0001 0.082 Uiso 1 1 calc R . .
C9A C 0.1819(2) 1.52973(14) 0.06397(12) 0.1076(10) Uani 1 1 d . A .
H9AA H 0.2178 1.5905 0.1160 0.161 Uiso 1 1 calc R . .
H9AB H 0.1848 1.4765 0.0799 0.161 Uiso 1 1 calc R . .
H9AC H 0.1088 1.5310 0.0477 0.161 Uiso 1 1 calc R . .
C1B C 0.50048(18) 1.48346(11) -0.37307(11) 0.0988(7) Uani 1 1 d . . .
H1BA H 0.4833 1.4691 -0.4354 0.119 Uiso 1 1 calc R B .
C2B C 0.57775(19) 1.56550(12) -0.31533(13) 0.1144(8) Uani 1 1 d . B .
H2BA H 0.6100 1.6073 -0.3378 0.137 Uiso 1 1 calc R . .
C3B C 0.60730(17) 1.58557(11) -0.22359(12) 0.0962(7) Uani 1 1 d . . .
H3BA H 0.6623 1.6389 -0.1844 0.115 Uiso 1 1 calc R B .
C4B C 0.55502(14) 1.52640(10) -0.19161(11) 0.0680(6) Uani 1 1 d . B .
H4BA H 0.5710 1.5406 -0.1293 0.082 Uiso 1 1 calc R . .
C5B C 0.47769(13) 1.44476(9) -0.25242(9) 0.0546(5) Uani 1 1 d . . .
C6B C 0.42146(12) 1.37297(8) -0.22698(9) 0.0482(4) Uani 1 1 d . A .
H6BA H 0.4323 1.3796 -0.1667 0.058 Uiso 1 1 calc R . .
C7B C 0.24052(11) 1.15518(8) -0.37315(8) 0.0406(4) Uani 1 1 d . A .
C8B C 0.16941(14) 1.09906(11) -0.53403(9) 0.0654(5) Uani 1 1 d . . .
H8BA H 0.1389 1.1319 -0.5671 0.078 Uiso 1 1 calc R B .
H8BB H 0.1112 1.0602 -0.5225 0.078 Uiso 1 1 calc R . .
C9B C 0.23160(17) 1.03299(14) -0.59263(12) 0.0928(8) Uani 1 1 d . B .
H9BA H 0.1849 0.9837 -0.6485 0.139 Uiso 1 1 calc R . .
H9BB H 0.2640 1.0020 -0.5593 0.139 Uiso 1 1 calc R . .
H9BC H 0.2861 1.0705 -0.6079 0.139 Uiso 1 1 calc R . .
C1C C 0.49056(10) 1.14430(9) -0.27634(8) 0.0417(4) Uani 1 1 d . . .
C2C C 0.58225(13) 1.21919(11) -0.24012(10) 0.0701(6) Uani 1 1 d . . .
H2CA H 0.6098 1.2499 -0.1768 0.084 Uiso 1 1 calc R . .
C3C C 0.63244(15) 1.24786(14) -0.29926(11) 0.0925(7) Uani 1 1 d . . .
H3CA H 0.6942 1.2976 -0.2744 0.111 Uiso 1 1 calc R . .
C4C C 0.59446(15) 1.20569(13) -0.39233(11) 0.0833(6) Uani 1 1 d . . .
H4CA H 0.6275 1.2284 -0.4301 0.100 Uiso 1 1 calc R . .
C5C C 0.50732(14) 1.12983(12) -0.42886(10) 0.0716(6) Uani 1 1 d . . .
H5CA H 0.4817 1.0991 -0.4925 0.086 Uiso 1 1 calc R . .
C6C C 0.45623(12) 1.09773(10) -0.37288(8) 0.0543(5) Uani 1 1 d . . .
H6CA H 0.3981 1.0444 -0.3996 0.065 Uiso 1 1 calc R . .
C1D C 0.41070(10) 0.97194(8) -0.26038(8) 0.0411(4) Uani 1 1 d . . .
C2D C 0.48824(12) 0.93574(10) -0.30800(10) 0.0576(5) Uani 1 1 d . . .
H2DA H 0.5429 0.9785 -0.3141 0.069 Uiso 1 1 calc R . .
C3D C 0.48545(14) 0.83645(11) -0.34674(10) 0.0664(6) Uani 1 1 d . . .
H3DA H 0.5380 0.8132 -0.3790 0.080 Uiso 1 1 calc R . .
C4D C 0.40676(13) 0.77224(10) -0.33836(10) 0.0653(5) Uani 1 1 d . . .
H4DA H 0.4053 0.7055 -0.3647 0.078 Uiso 1 1 calc R . .
C5D C 0.32989(13) 0.80723(10) -0.29062(11) 0.0652(5) Uani 1 1 d . . .
H5DA H 0.2763 0.7642 -0.2837 0.078 Uiso 1 1 calc R . .
C6D C 0.33170(11) 0.90706(9) -0.25238(9) 0.0500(4) Uani 1 1 d . . .
H6DA H 0.2784 0.9300 -0.2210 0.060 Uiso 1 1 calc R . .
C1E C 0.50956(10) 1.14708(9) -0.09762(8) 0.0440(4) Uani 1 1 d . . .
C2E C 0.55487(11) 1.08316(10) -0.07235(9) 0.0566(5) Uani 1 1 d . . .
H2EA H 0.5389 1.0165 -0.1122 0.068 Uiso 1 1 calc R . .
C3E C 0.62372(13) 1.11918(11) 0.01217(10) 0.0729(6) Uani 1 1 d . . .
H3EA H 0.6530 1.0760 0.0288 0.087 Uiso 1 1 calc R . .
C4E C 0.64916(14) 1.21594(12) 0.07106(10) 0.0764(6) Uani 1 1 d . . .
H4EA H 0.6965 1.2385 0.1270 0.092 Uiso 1 1 calc R . .
C5E C 0.60545(12) 1.28171(12) 0.04893(10) 0.0633(6) Uani 1 1 d . . .
H5EA H 0.6223 1.3482 0.0897 0.076 Uiso 1 1 calc R . .
C6E C 0.53558(11) 1.24617(10) -0.03590(9) 0.0504(4) Uani 1 1 d . . .
H6EA H 0.5058 1.2898 -0.0515 0.060 Uiso 1 1 calc R . .
C1F C 0.10623(10) 0.96017(8) -0.17432(8) 0.0373(4) Uani 1 1 d . . .
C2F C 0.06092(11) 0.90923(9) -0.26943(9) 0.0462(4) Uani 1 1 d . . .
H2FA H 0.0551 0.9443 -0.3039 0.055 Uiso 1 1 calc R . .
C3F C 0.02507(13) 0.80880(10) -0.31268(11) 0.0602(5) Uani 1 1 d . . .
H3FA H -0.0070 0.7771 -0.3751 0.072 Uiso 1 1 calc R . .
C4F C 0.03676(14) 0.75525(10) -0.26347(11) 0.0702(6) Uani 1 1 d . . .
H4FA H 0.0149 0.6872 -0.2932 0.084 Uiso 1 1 calc R . .
C5F C 0.08079(13) 0.80233(9) -0.17044(10) 0.0611(5) Uani 1 1 d . . .
H5FA H 0.0874 0.7661 -0.1371 0.073 Uiso 1 1 calc R . .
C6F C 0.11527(11) 0.90318(8) -0.12623(9) 0.0467(4) Uani 1 1 d . . .
H6FA H 0.1451 0.9340 -0.0633 0.056 Uiso 1 1 calc R . .
C1G C 0.20962(10) 1.11962(7) -0.00020(7) 0.0371(4) Uani 1 1 d . . .
C2G C 0.31717(11) 1.13305(9) 0.02821(8) 0.0465(4) Uani 1 1 d . . .
H2GA H 0.3626 1.1298 -0.0132 0.056 Uiso 1 1 calc R . .
C3G C 0.35887(12) 1.15149(9) 0.11824(9) 0.0548(5) Uani 1 1 d . . .
H3GA H 0.4318 1.1592 0.1361 0.066 Uiso 1 1 calc R . .
C4G C 0.29499(13) 1.15836(10) 0.18042(9) 0.0583(5) Uani 1 1 d . . .
H4GA H 0.3238 1.1720 0.2409 0.070 Uiso 1 1 calc R . .
C5G C 0.18819(13) 1.14502(11) 0.15333(9) 0.0681(5) Uani 1 1 d . . .
H5GA H 0.1433 1.1495 0.1953 0.082 Uiso 1 1 calc R . .
C6G C 0.14609(12) 1.12457(10) 0.06239(9) 0.0581(5) Uani 1 1 d . . .
H6GA H 0.0728 1.1141 0.0441 0.070 Uiso 1 1 calc R . .
C1H C 0.03165(10) 1.13551(8) -0.10695(8) 0.0356(3) Uani 1 1 d . . .
C2H C -0.06634(12) 1.07967(11) -0.15751(11) 0.0623(6) Uani 1 1 d . . .
H2HA H -0.0718 1.0156 -0.2013 0.075 Uiso 1 1 calc R . .
C3H C -0.15694(14) 1.11498(13) -0.14573(13) 0.0818(7) Uani 1 1 d . . .
H3HA H -0.2226 1.0746 -0.1809 0.098 Uiso 1 1 calc R . .
C4H C -0.15157(14) 1.20785(12) -0.08354(11) 0.0776(6) Uani 1 1 d . . .
H4HA H -0.2133 1.2316 -0.0758 0.093 Uiso 1 1 calc R . .
C5H C -0.05453(13) 1.26699(10) -0.03184(11) 0.0715(6) Uani 1 1 d . . .
H5HA H -0.0498 1.3314 0.0108 0.086 Uiso 1 1 calc R . .
C6H C 0.03587(12) 1.23031(9) -0.04357(10) 0.0549(5) Uani 1 1 d . . .
H6HA H 0.1014 1.2705 -0.0079 0.066 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'
Cl Cl 0.1484 0.1585 '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'
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
N3B Ru N3A 79.07(4) . . ?
N3B Ru P2 163.18(3) . . ?
N3A Ru P2 89.43(3) . . ?
N3B Ru P1 88.00(3) . . ?
N3A Ru P1 161.78(3) . . ?
P2 Ru P1 105.725(14) . . ?
N3B Ru S1B 66.61(2) . . ?
N3A Ru S1B 94.93(2) . . ?
P2 Ru S1B 102.659(14) . . ?
P1 Ru S1B 91.591(14) . . ?
N3B Ru S1A 96.85(2) . . ?
N3A Ru S1A 66.34(2) . . ?
P2 Ru S1A 89.583(14) . . ?
P1 Ru S1A 103.006(14) . . ?
S1B Ru S1A 157.762(14) . . ?
N2A Cu1A N4A 81.22(4) . . ?
N2A Cu1A N1A 79.94(4) . . ?
N4A Cu1A N1A 160.44(5) . . ?
N2A Cu1A Cl1A 171.81(9) . . ?
N4A Cu1A Cl1A 106.57(8) . . ?
N1A Cu1A Cl1A 92.06(9) . . ?
N2A Cu1A Cl1C 164.76(4) . . ?
N4A Cu1A Cl1C 100.65(4) . . ?
N1A Cu1A Cl1C 98.91(4) . . ?
Cl1A Cu1A Cl1C 18.40(11) . . ?
N2B Cu1B N4B 80.72(4) . . ?
N2B Cu1B N1B 79.29(5) . . ?
N4B Cu1B N1B 159.63(5) . . ?
N2B Cu1B Cl1D 173.13(4) . . ?
N4B Cu1B Cl1D 103.63(4) . . ?
N1B Cu1B Cl1D 96.64(4) . . ?
N2B Cu1B Cl1B 179.02(3) . . ?
N4B Cu1B Cl1B 98.33(4) . . ?
N1B Cu1B Cl1B 101.65(4) . . ?
Cl1D Cu1B Cl1B 7.66(3) . . ?
C7A S1A Ru 81.13(4) . . ?
C7B S1B Ru 81.93(4) . . ?
C1E P1 C1C 101.89(6) . . ?
C1E P1 C1D 101.16(6) . . ?
C1C P1 C1D 99.65(6) . . ?
C1E P1 Ru 117.94(4) . . ?
C1C P1 Ru 109.72(5) . . ?
C1D P1 Ru 123.17(4) . . ?
C1F P2 C1G 102.11(6) . . ?
C1F P2 C1H 100.84(5) . . ?
C1G P2 C1H 100.22(6) . . ?
C1F P2 Ru 119.48(5) . . ?
C1G P2 Ru 120.23(4) . . ?
C1H P2 Ru 110.74(5) . . ?
C5A N1A C1A 117.79(11) . . ?
C5A N1A Cu1A 112.40(10) . . ?
C1A N1A Cu1A 129.44(9) . . ?
C6A N2A N3A 125.99(10) . . ?
C6A N2A Cu1A 118.31(10) . . ?
N3A N2A Cu1A 115.63(6) . . ?
N2A N3A C7A 110.83(10) . . ?
N2A N3A Ru 139.14(7) . . ?
C7A N3A Ru 102.46(8) . . ?
C7A N4A C8A 118.57(12) . . ?
C7A N4A Cu1A 110.37(7) . . ?
C8A N4A Cu1A 130.72(10) . . ?
C1B N1B C5B 117.59(12) . . ?
C1B N1B Cu1B 129.04(10) . . ?
C5B N1B Cu1B 113.35(10) . . ?
C6B N2B N3B 125.47(11) . . ?
C6B N2B Cu1B 118.52(10) . . ?
N3B N2B Cu1B 116.00(6) . . ?
N2B N3B C7B 111.47(10) . . ?
N2B N3B Ru 144.66(6) . . ?
C7B N3B Ru 103.31(8) . . ?
C7B N4B C8B 119.74(11) . . ?
C7B N4B Cu1B 110.18(7) . . ?
C8B N4B Cu1B 129.91(10) . . ?
N1A C1A C2A 123.15(14) . . ?
N1A C1A H1AA 118.4 . . ?
C2A C1A H1AA 118.4 . . ?
C3A C2A C1A 118.42(18) . . ?
C3A C2A H2AA 120.8 . . ?
C1A C2A H2AA 120.8 . . ?
C2A C3A C4A 119.75(14) . . ?
C2A C3A H3AA 120.1 . . ?
C4A C3A H3AA 120.1 . . ?
C3A C4A C5A 118.85(14) . . ?
C3A C4A H4AA 120.6 . . ?
C5A C4A H4AA 120.6 . . ?
N1A C5A C4A 122.02(14) . . ?
N1A C5A C6A 114.54(10) . . ?
C4A C5A C6A 123.43(12) . . ?
N2A C6A C5A 114.58(11) . . ?
N2A C6A H6AA 122.7 . . ?
C5A C6A H6AA 122.7 . . ?
N4A C7A N3A 120.75(11) . . ?
N4A C7A S1A 131.72(8) . . ?
N3A C7A S1A 107.49(9) . . ?
N4A C8A C9A 112.01(14) . . ?
N4A C8A H8AA 109.2 . . ?
C9A C8A H8AA 109.2 . . ?
N4A C8A H8AB 109.2 . . ?
C9A C8A H8AB 109.2 . . ?
H8AA C8A H8AB 107.9 . . ?
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 122.31(17) . . ?
N1B C1B H1BA 118.8 . . ?
C2B C1B H1BA 118.8 . . ?
C1B C2B C3B 119.52(19) . . ?
C1B C2B H2BA 120.2 . . ?
C3B C2B H2BA 120.2 . . ?
C4B C3B C2B 118.94(15) . . ?
C4B C3B H3BA 120.5 . . ?
C2B C3B H3BA 120.5 . . ?
C3B C4B C5B 119.30(15) . . ?
C3B C4B H4BA 120.4 . . ?
C5B C4B H4BA 120.4 . . ?
N1B C5B C4B 122.23(15) . . ?
N1B C5B C6B 113.79(10) . . ?
C4B C5B C6B 123.96(14) . . ?
N2B C6B C5B 114.88(12) . . ?
N2B C6B H6BA 122.6 . . ?
C5B C6B H6BA 122.6 . . ?
N4B C7B N3B 121.52(11) . . ?
N4B C7B S1B 131.52(8) . . ?
N3B C7B S1B 106.95(10) . . ?
N4B C8B C9B 112.05(14) . . ?
N4B C8B H8BA 109.2 . . ?
C9B C8B H8BA 109.2 . . ?
N4B C8B H8BB 109.2 . . ?
C9B C8B H8BB 109.2 . . ?
H8BA C8B H8BB 107.9 . . ?
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 . . ?
C2C C1C C6C 117.35(14) . . ?
C2C C1C P1 124.14(10) . . ?
C6C C1C P1 118.51(10) . . ?
C1C C2C C3C 119.51(13) . . ?
C1C C2C H2CA 120.2 . . ?
C3C C2C H2CA 120.2 . . ?
C4C C3C C2C 122.34(16) . . ?
C4C C3C H3CA 118.8 . . ?
C2C C3C H3CA 118.8 . . ?
C5C C4C C3C 118.56(18) . . ?
C5C C4C H4CA 120.7 . . ?
C3C C4C H4CA 120.7 . . ?
C4C C5C C6C 120.95(14) . . ?
C4C C5C H5CA 119.5 . . ?
C6C C5C H5CA 119.5 . . ?
C5C C6C C1C 121.09(12) . . ?
C5C C6C H6CA 119.5 . . ?
C1C C6C H6CA 119.5 . . ?
C6D C1D C2D 118.25(12) . . ?
C6D C1D P1 119.26(10) . . ?
C2D C1D P1 122.47(10) . . ?
C1D C2D C3D 120.59(15) . . ?
C1D C2D H2DA 119.7 . . ?
C3D C2D H2DA 119.7 . . ?
C4D C3D C2D 120.91(16) . . ?
C4D C3D H3DA 119.5 . . ?
C2D C3D H3DA 119.5 . . ?
C3D C4D C5D 119.12(14) . . ?
C3D C4D H4DA 120.4 . . ?
C5D C4D H4DA 120.4 . . ?
C4D C5D C6D 120.16(15) . . ?
C4D C5D H5DA 119.9 . . ?
C6D C5D H5DA 119.9 . . ?
C1D C6D C5D 120.97(14) . . ?
C1D C6D H6DA 119.5 . . ?
C5D C6D H6DA 119.5 . . ?
C6E C1E C2E 118.12(12) . . ?
C6E C1E P1 119.41(11) . . ?
C2E C1E P1 122.37(8) . . ?
C3E C2E C1E 119.89(12) . . ?
C3E C2E H2EA 120.1 . . ?
C1E C2E H2EA 120.1 . . ?
C4E C3E C2E 121.29(17) . . ?
C4E C3E H3EA 119.4 . . ?
C2E C3E H3EA 119.4 . . ?
C3E C4E C5E 120.65(14) . . ?
C3E C4E H4EA 119.7 . . ?
C5E C4E H4EA 119.7 . . ?
C4E C5E C6E 118.55(13) . . ?
C4E C5E H5EA 120.7 . . ?
C6E C5E H5EA 120.7 . . ?
C1E C6E C5E 121.49(15) . . ?
C1E C6E H6EA 119.3 . . ?
C5E C6E H6EA 119.3 . . ?
C6F C1F C2F 116.62(10) . . ?
C6F C1F P2 123.05(8) . . ?
C2F C1F P2 120.22(11) . . ?
C3F C2F C1F 121.69(15) . . ?
C3F C2F H2FA 119.2 . . ?
C1F C2F H2FA 119.2 . . ?
C2F C3F C4F 119.97(14) . . ?
C2F C3F H3FA 120.0 . . ?
C4F C3F H3FA 120.0 . . ?
C5F C4F C3F 120.04(13) . . ?
C5F C4F H4FA 120.0 . . ?
C3F C4F H4FA 120.0 . . ?
C4F C5F C6F 120.31(16) . . ?
C4F C5F H5FA 119.8 . . ?
C6F C5F H5FA 119.8 . . ?
C5F C6F C1F 121.33(12) . . ?
C5F C6F H6FA 119.3 . . ?
C1F C6F H6FA 119.3 . . ?
C6G C1G C2G 117.78(12) . . ?
C6G C1G P2 122.93(10) . . ?
C2G C1G P2 119.28(10) . . ?
C1G C2G C3G 120.58(14) . . ?
C1G C2G H2GA 119.7 . . ?
C3G C2G H2GA 119.7 . . ?
C4G C3G C2G 121.01(14) . . ?
C4G C3G H3GA 119.5 . . ?
C2G C3G H3GA 119.5 . . ?
C3G C4G C5G 119.14(13) . . ?
C3G C4G H4GA 120.4 . . ?
C5G C4G H4GA 120.4 . . ?
C4G C5G C6G 119.81(15) . . ?
C4G C5G H5GA 120.1 . . ?
C6G C5G H5GA 120.1 . . ?
C1G C6G C5G 121.65(14) . . ?
C1G C6G H6GA 119.2 . . ?
C5G C6G H6GA 119.2 . . ?
C2H C1H C6H 116.84(13) . . ?
C2H C1H P2 124.15(9) . . ?
C6H C1H P2 118.99(9) . . ?
C1H C2H C3H 122.02(13) . . ?
C1H C2H H2HA 119.0 . . ?
C3H C2H H2HA 119.0 . . ?
C4H C3H C2H 120.47(14) . . ?
C4H C3H H3HA 119.8 . . ?
C2H C3H H3HA 119.8 . . ?
C3H C4H C5H 119.51(17) . . ?
C3H C4H H4HA 120.2 . . ?
C5H C4H H4HA 120.2 . . ?
C4H C5H C6H 119.47(13) . . ?
C4H C5H H5HA 120.3 . . ?
C6H C5H H5HA 120.3 . . ?
C5H C6H C1H 121.67(12) . . ?
C5H C6H H6HA 119.2 . . ?
C1H C6H H6HA 119.2 . . ?
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 N3B 2.1200(11) . ?
Ru N3A 2.1231(11) . ?
Ru P2 2.3265(4) . ?
Ru P1 2.3339(4) . ?
Ru S1B 2.4257(4) . ?
Ru S1A 2.4360(4) . ?
Cu1A N2A 1.9347(10) . ?
Cu1A N4A 1.9480(12) . ?
Cu1A N1A 2.0337(11) . ?
Cu1A Cl1A 2.107(3) . ?
Cu1A Cl1C 2.1986(6) . ?
Cu1B N2B 1.9486(11) . ?
Cu1B N4B 1.9766(10) . ?
Cu1B N1B 2.0343(11) . ?
Cu1B Cl1D 2.1624(9) . ?
Cu1B Cl1B 2.2453(8) . ?
S1A C7A 1.7313(14) . ?
S1B C7B 1.7375(14) . ?
P1 C1E 1.8396(12) . ?
P1 C1C 1.8420(15) . ?
P1 C1D 1.8440(13) . ?
P2 C1F 1.8255(11) . ?
P2 C1G 1.8405(12) . ?
P2 C1H 1.8490(14) . ?
N1A C5A 1.3317(16) . ?
N1A C1A 1.334(2) . ?
N2A C6A 1.2718(13) . ?
N2A N3A 1.3433(15) . ?
N3A C7A 1.3676(12) . ?
N4A C7A 1.3216(17) . ?
N4A C8A 1.4577(15) . ?
N1B C1B 1.335(2) . ?
N1B C5B 1.3561(18) . ?
N2B C6B 1.2863(13) . ?
N2B N3B 1.3199(14) . ?
N3B C7B 1.3731(13) . ?
N4B C7B 1.3049(18) . ?
N4B C8B 1.4604(14) . ?
C1A C2A 1.375(2) . ?
C1A H1AA 0.9300 . ?
C2A C3A 1.349(2) . ?
C2A H2AA 0.9300 . ?
C3A C4A 1.372(3) . ?
C3A H3AA 0.9300 . ?
C4A C5A 1.3780(17) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.466(2) . ?
C6A H6AA 0.9300 . ?
C8A C9A 1.479(3) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C1B C2B 1.371(2) . ?
C1B H1BA 0.9300 . ?
C2B C3B 1.380(3) . ?
C2B H2BA 0.9300 . ?
C3B C4B 1.353(3) . ?
C3B H3BA 0.9300 . ?
C4B C5B 1.3799(17) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.453(2) . ?
C6B H6BA 0.9300 . ?
C8B C9B 1.487(3) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C1C C2C 1.3896(19) . ?
C1C C6C 1.4029(17) . ?
C2C C3C 1.390(3) . ?
C2C H2CA 0.9300 . ?
C3C C4C 1.362(2) . ?
C3C H3CA 0.9300 . ?
C4C C5C 1.359(2) . ?
C4C H4CA 0.9300 . ?
C5C C6C 1.380(2) . ?
C5C H5CA 0.9300 . ?
C6C H6CA 0.9300 . ?
C1D C6D 1.3683(19) . ?
C1D C2D 1.380(2) . ?
C2D C3D 1.382(2) . ?
C2D H2DA 0.9300 . ?
C3D C4D 1.362(2) . ?
C3D H3DA 0.9300 . ?
C4D C5D 1.369(2) . ?
C4D H4DA 0.9300 . ?
C5D C6D 1.3925(19) . ?
C5D H5DA 0.9300 . ?
C6D H6DA 0.9300 . ?
C1E C6E 1.3901(17) . ?
C1E C2E 1.395(2) . ?
C2E C3E 1.385(2) . ?
C2E H2EA 0.9300 . ?
C3E C4E 1.352(2) . ?
C3E H3EA 0.9300 . ?
C4E C5E 1.383(3) . ?
C4E H4EA 0.9300 . ?
C5E C6E 1.3957(19) . ?
C5E H5EA 0.9300 . ?
C6E H6EA 0.9300 . ?
C1F C6F 1.404(2) . ?
C1F C2F 1.4072(17) . ?
C2F C3F 1.3766(17) . ?
C2F H2FA 0.9300 . ?
C3F C4F 1.377(3) . ?
C3F H3FA 0.9300 . ?
C4F C5F 1.375(2) . ?
C4F H4FA 0.9300 . ?
C5F C6F 1.3805(16) . ?
C5F H5FA 0.9300 . ?
C6F H6FA 0.9300 . ?
C1G C6G 1.360(2) . ?
C1G C2G 1.3722(19) . ?
C2G C3G 1.3895(19) . ?
C2G H2GA 0.9300 . ?
C3G C4G 1.354(2) . ?
C3G H3GA 0.9300 . ?
C4G C5G 1.360(2) . ?
C4G H4GA 0.9300 . ?
C5G C6G 1.395(2) . ?
C5G H5GA 0.9300 . ?
C6G H6GA 0.9300 . ?
C1H C2H 1.3630(17) . ?
C1H C6H 1.3790(16) . ?
C2H C3H 1.369(2) . ?
C2H H2HA 0.9300 . ?
C3H C4H 1.348(2) . ?
C3H H3HA 0.9300 . ?
C4H C5H 1.371(2) . ?
C4H H4HA 0.9300 . ?
C5H C6H 1.377(2) . ?
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
N3B Ru S1A C7A 65.91(6) . . . . ?
N3A Ru S1A C7A -8.95(6) . . . . ?
P2 Ru S1A C7A -98.51(5) . . . . ?
P1 Ru S1A C7A 155.44(5) . . . . ?
S1B Ru S1A C7A 25.63(6) . . . . ?
N3B Ru S1B C7B -6.16(6) . . . . ?
N3A Ru S1B C7B 69.68(6) . . . . ?
P2 Ru S1B C7B 160.20(5) . . . . ?
P1 Ru S1B C7B -93.29(5) . . . . ?
S1A Ru S1B C7B 38.22(6) . . . . ?
N3B Ru P1 C1E 119.71(6) . . . . ?
N3A Ru P1 C1E 75.16(10) . . . . ?
P2 Ru P1 C1E -70.14(5) . . . . ?
S1B Ru P1 C1E -173.77(5) . . . . ?
S1A Ru P1 C1E 23.14(5) . . . . ?
N3B Ru P1 C1C 3.74(4) . . . . ?
N3A Ru P1 C1C -40.81(9) . . . . ?
P2 Ru P1 C1C 173.89(3) . . . . ?
S1B Ru P1 C1C 70.26(4) . . . . ?
S1A Ru P1 C1C -92.83(4) . . . . ?
N3B Ru P1 C1D -112.81(6) . . . . ?
N3A Ru P1 C1D -157.36(9) . . . . ?
P2 Ru P1 C1D 57.33(5) . . . . ?
S1B Ru P1 C1D -46.29(5) . . . . ?
S1A Ru P1 C1D 150.62(5) . . . . ?
N3B Ru P2 C1F 79.21(10) . . . . ?
N3A Ru P2 C1F 125.70(5) . . . . ?
P1 Ru P2 C1F -64.56(5) . . . . ?
S1B Ru P2 C1F 30.77(5) . . . . ?
S1A Ru P2 C1F -167.96(5) . . . . ?
N3B Ru P2 C1G -153.32(9) . . . . ?
N3A Ru P2 C1G -106.83(5) . . . . ?
P1 Ru P2 C1G 62.91(5) . . . . ?
S1B Ru P2 C1G 158.24(5) . . . . ?
S1A Ru P2 C1G -40.49(5) . . . . ?
N3B Ru P2 C1H -37.21(9) . . . . ?
N3A Ru P2 C1H 9.28(4) . . . . ?
P1 Ru P2 C1H 179.02(3) . . . . ?
S1B Ru P2 C1H -85.65(3) . . . . ?
S1A Ru P2 C1H 75.62(3) . . . . ?
N2A Cu1A N1A C5A -3.67(11) . . . . ?
N4A Cu1A N1A C5A -19.5(2) . . . . ?
Cl1A Cu1A N1A C5A 178.09(15) . . . . ?
Cl1C Cu1A N1A C5A 160.92(11) . . . . ?
N2A Cu1A N1A C1A -176.48(17) . . . . ?
N4A Cu1A N1A C1A 167.72(17) . . . . ?
Cl1A Cu1A N1A C1A 5.29(19) . . . . ?
Cl1C Cu1A N1A C1A -11.89(17) . . . . ?
N4A Cu1A N2A C6A 175.97(11) . . . . ?
N1A Cu1A N2A C6A 1.26(11) . . . . ?
Cl1A Cu1A N2A C6A 13.7(8) . . . . ?
Cl1C Cu1A N2A C6A -85.71(17) . . . . ?
N4A Cu1A N2A N3A -6.84(9) . . . . ?
N1A Cu1A N2A N3A 178.46(10) . . . . ?
Cl1A Cu1A N2A N3A -169.1(7) . . . . ?
Cl1C Cu1A N2A N3A 91.48(15) . . . . ?
C6A N2A N3A C7A 179.53(13) . . . . ?
Cu1A N2A N3A C7A 2.59(13) . . . . ?
C6A N2A N3A Ru 37.1(2) . . . . ?
Cu1A N2A N3A Ru -139.84(8) . . . . ?
N3B Ru N3A N2A 53.26(12) . . . . ?
P2 Ru N3A N2A -114.41(12) . . . . ?
P1 Ru N3A N2A 98.82(12) . . . . ?
S1B Ru N3A N2A -11.75(12) . . . . ?
S1A Ru N3A N2A 155.80(13) . . . . ?
N3B Ru N3A C7A -91.04(8) . . . . ?
P2 Ru N3A C7A 101.30(8) . . . . ?
P1 Ru N3A C7A -45.48(14) . . . . ?
S1B Ru N3A C7A -156.05(8) . . . . ?
S1A Ru N3A C7A 11.50(7) . . . . ?
N2A Cu1A N4A C7A 9.52(10) . . . . ?
N1A Cu1A N4A C7A 25.3(2) . . . . ?
Cl1A Cu1A N4A C7A -173.08(14) . . . . ?
Cl1C Cu1A N4A C7A -155.13(10) . . . . ?
N2A Cu1A N4A C8A -177.44(15) . . . . ?
N1A Cu1A N4A C8A -161.69(16) . . . . ?
Cl1A Cu1A N4A C8A -0.03(19) . . . . ?
Cl1C Cu1A N4A C8A 17.91(15) . . . . ?
N2B Cu1B N1B C1B 175.56(18) . . . . ?
N4B Cu1B N1B C1B 164.42(16) . . . . ?
Cl1D Cu1B N1B C1B -10.05(17) . . . . ?
Cl1B Cu1B N1B C1B -4.18(18) . . . . ?
N2B Cu1B N1B C5B -2.77(11) . . . . ?
N4B Cu1B N1B C5B -13.9(2) . . . . ?
Cl1D Cu1B N1B C5B 171.62(11) . . . . ?
Cl1B Cu1B N1B C5B 177.49(11) . . . . ?
N4B Cu1B N2B C6B -179.98(12) . . . . ?
N1B Cu1B N2B C6B 3.93(11) . . . . ?
Cl1D Cu1B N2B C6B -50.2(4) . . . . ?
Cl1B Cu1B N2B C6B 169(3) . . . . ?
N4B Cu1B N2B N3B 1.07(9) . . . . ?
N1B Cu1B N2B N3B -175.02(10) . . . . ?
Cl1D Cu1B N2B N3B 130.8(3) . . . . ?
Cl1B Cu1B N2B N3B -10(3) . . . . ?
C6B N2B N3B C7B -178.29(13) . . . . ?
Cu1B N2B N3B C7B 0.58(14) . . . . ?
C6B N2B N3B Ru 12.5(2) . . . . ?
Cu1B N2B N3B Ru -168.61(10) . . . . ?
N3A Ru N3B N2B 77.30(16) . . . . ?
P2 Ru N3B N2B 124.91(13) . . . . ?
P1 Ru N3B N2B -89.79(16) . . . . ?
S1B Ru N3B N2B 177.61(17) . . . . ?
S1A Ru N3B N2B 13.07(16) . . . . ?
N3A Ru N3B C7B -92.37(8) . . . . ?
P2 Ru N3B C7B -44.76(14) . . . . ?
P1 Ru N3B C7B 100.54(8) . . . . ?
S1B Ru N3B C7B 7.94(7) . . . . ?
S1A Ru N3B C7B -156.60(8) . . . . ?
N2B Cu1B N4B C7B -2.53(10) . . . . ?
N1B Cu1B N4B C7B 8.6(2) . . . . ?
Cl1D Cu1B N4B C7B -177.10(10) . . . . ?
Cl1B Cu1B N4B C7B 177.27(10) . . . . ?
N2B Cu1B N4B C8B -177.67(14) . . . . ?
N1B Cu1B N4B C8B -166.58(15) . . . . ?
Cl1D Cu1B N4B C8B 7.76(14) . . . . ?
Cl1B Cu1B N4B C8B 2.13(14) . . . . ?
C5A N1A C1A C2A -0.6(3) . . . . ?
Cu1A N1A C1A C2A 171.91(15) . . . . ?
N1A C1A C2A C3A 0.3(3) . . . . ?
C1A C2A C3A C4A 0.6(3) . . . . ?
C2A C3A C4A C5A -1.1(3) . . . . ?
C1A N1A C5A C4A 0.0(2) . . . . ?
Cu1A N1A C5A C4A -173.72(13) . . . . ?
C1A N1A C5A C6A 179.00(15) . . . . ?
Cu1A N1A C5A C6A 5.28(17) . . . . ?
C3A C4A C5A N1A 0.8(3) . . . . ?
C3A C4A C5A C6A -178.07(15) . . . . ?
N3A N2A C6A C5A -175.66(12) . . . . ?
Cu1A N2A C6A C5A 1.22(17) . . . . ?
N1A C5A C6A N2A -4.4(2) . . . . ?
C4A C5A C6A N2A 174.54(15) . . . . ?
C8A N4A C7A N3A 174.29(13) . . . . ?
Cu1A N4A C7A N3A -11.71(17) . . . . ?
C8A N4A C7A S1A -8.5(2) . . . . ?
Cu1A N4A C7A S1A 165.52(10) . . . . ?
N2A N3A C7A N4A 6.32(18) . . . . ?
Ru N3A C7A N4A 162.21(11) . . . . ?
N2A N3A C7A S1A -171.52(9) . . . . ?
Ru N3A C7A S1A -15.63(10) . . . . ?
Ru S1A C7A N4A -164.09(15) . . . . ?
Ru S1A C7A N3A 13.42(8) . . . . ?
C7A N4A C8A C9A -88.5(2) . . . . ?
Cu1A N4A C8A C9A 98.97(18) . . . . ?
C5B N1B C1B C2B -1.7(3) . . . . ?
Cu1B N1B C1B C2B -179.94(16) . . . . ?
N1B C1B C2B C3B 2.7(4) . . . . ?
C1B C2B C3B C4B -3.5(3) . . . . ?
C2B C3B C4B C5B 3.5(3) . . . . ?
C1B N1B C5B C4B 1.6(3) . . . . ?
Cu1B N1B C5B C4B -179.87(13) . . . . ?
C1B N1B C5B C6B -177.06(16) . . . . ?
Cu1B N1B C5B C6B 1.48(18) . . . . ?
C3B C4B C5B N1B -2.6(3) . . . . ?
C3B C4B C5B C6B 175.95(17) . . . . ?
N3B N2B C6B C5B 174.61(13) . . . . ?
Cu1B N2B C6B C5B -4.23(17) . . . . ?
N1B C5B C6B N2B 1.6(2) . . . . ?
C4B C5B C6B N2B -176.99(15) . . . . ?
C8B N4B C7B N3B 179.60(13) . . . . ?
Cu1B N4B C7B N3B 3.89(17) . . . . ?
C8B N4B C7B S1B 1.1(2) . . . . ?
Cu1B N4B C7B S1B -174.61(10) . . . . ?
N2B N3B C7B N4B -3.09(18) . . . . ?
Ru N3B C7B N4B 170.51(12) . . . . ?
N2B N3B C7B S1B 175.74(9) . . . . ?
Ru N3B C7B S1B -10.66(10) . . . . ?
Ru S1B C7B N4B -172.19(15) . . . . ?
Ru S1B C7B N3B 9.14(8) . . . . ?
C7B N4B C8B C9B -93.15(19) . . . . ?
Cu1B N4B C8B C9B 81.59(18) . . . . ?
C1E P1 C1C C2C -21.68(15) . . . . ?
C1D P1 C1C C2C -125.36(14) . . . . ?
Ru P1 C1C C2C 104.06(14) . . . . ?
C1E P1 C1C C6C 158.92(12) . . . . ?
C1D P1 C1C C6C 55.24(13) . . . . ?
Ru P1 C1C C6C -75.35(12) . . . . ?
C6C C1C C2C C3C 3.1(3) . . . . ?
P1 C1C C2C C3C -176.27(14) . . . . ?
C1C C2C C3C C4C 0.6(3) . . . . ?
C2C C3C C4C C5C -3.2(3) . . . . ?
C3C C4C C5C C6C 1.9(3) . . . . ?
C4C C5C C6C C1C 2.0(3) . . . . ?
C2C C1C C6C C5C -4.5(2) . . . . ?
P1 C1C C6C C5C 174.98(13) . . . . ?
C1E P1 C1D C6D 98.48(12) . . . . ?
C1C P1 C1D C6D -157.24(11) . . . . ?
Ru P1 C1D C6D -35.91(13) . . . . ?
C1E P1 C1D C2D -80.20(13) . . . . ?
C1C P1 C1D C2D 24.08(13) . . . . ?
Ru P1 C1D C2D 145.41(10) . . . . ?
C6D C1D C2D C3D 0.3(2) . . . . ?
P1 C1D C2D C3D 178.96(12) . . . . ?
C1D C2D C3D C4D -0.4(2) . . . . ?
C2D C3D C4D C5D -0.1(2) . . . . ?
C3D C4D C5D C6D 0.9(2) . . . . ?
C2D C1D C6D C5D 0.5(2) . . . . ?
P1 C1D C6D C5D -178.26(11) . . . . ?
C4D C5D C6D C1D -1.1(2) . . . . ?
C1C P1 C1E C6E 76.08(13) . . . . ?
C1D P1 C1E C6E 178.56(12) . . . . ?
Ru P1 C1E C6E -44.06(13) . . . . ?
C1C P1 C1E C2E -107.61(13) . . . . ?
C1D P1 C1E C2E -5.13(14) . . . . ?
Ru P1 C1E C2E 132.25(11) . . . . ?
C6E C1E C2E C3E -0.1(2) . . . . ?
P1 C1E C2E C3E -176.43(13) . . . . ?
C1E C2E C3E C4E -0.6(3) . . . . ?
C2E C3E C4E C5E 1.1(3) . . . . ?
C3E C4E C5E C6E -0.7(3) . . . . ?
C2E C1E C6E C5E 0.4(2) . . . . ?
P1 C1E C6E C5E 176.84(12) . . . . ?
C4E C5E C6E C1E 0.0(2) . . . . ?
C1G P2 C1F C6F -2.15(13) . . . . ?
C1H P2 C1F C6F -105.20(12) . . . . ?
Ru P2 C1F C6F 133.31(11) . . . . ?
C1G P2 C1F C2F -178.26(11) . . . . ?
C1H P2 C1F C2F 78.69(12) . . . . ?
Ru P2 C1F C2F -42.80(13) . . . . ?
C6F C1F C2F C3F 1.4(2) . . . . ?
P2 C1F C2F C3F 177.78(12) . . . . ?
C1F C2F C3F C4F -2.5(2) . . . . ?
C2F C3F C4F C5F 2.3(3) . . . . ?
C3F C4F C5F C6F -1.2(3) . . . . ?
C4F C5F C6F C1F 0.2(2) . . . . ?
C2F C1F C6F C5F -0.3(2) . . . . ?
P2 C1F C6F C5F -176.54(12) . . . . ?
C1F P2 C1G C6G -78.29(12) . . . . ?
C1H P2 C1G C6G 25.24(12) . . . . ?
Ru P2 C1G C6G 146.67(10) . . . . ?
C1F P2 C1G C2G 100.14(10) . . . . ?
C1H P2 C1G C2G -156.33(10) . . . . ?
Ru P2 C1G C2G -34.90(11) . . . . ?
C6G C1G C2G C3G -0.29(18) . . . . ?
P2 C1G C2G C3G -178.80(10) . . . . ?
C1G C2G C3G C4G -1.2(2) . . . . ?
C2G C3G C4G C5G 1.3(2) . . . . ?
C3G C4G C5G C6G 0.0(2) . . . . ?
C2G C1G C6G C5G 1.6(2) . . . . ?
P2 C1G C6G C5G -179.97(11) . . . . ?
C4G C5G C6G C1G -1.5(2) . . . . ?
C1F P2 C1H C2H -21.93(15) . . . . ?
C1G P2 C1H C2H -126.49(14) . . . . ?
Ru P2 C1H C2H 105.53(14) . . . . ?
C1F P2 C1H C6H 159.77(12) . . . . ?
C1G P2 C1H C6H 55.20(13) . . . . ?
Ru P2 C1H C6H -72.77(12) . . . . ?
C6H C1H C2H C3H -0.7(3) . . . . ?
P2 C1H C2H C3H -179.05(16) . . . . ?
C1H C2H C3H C4H 0.8(3) . . . . ?
C2H C3H C4H C5H -0.1(3) . . . . ?
C3H C4H C5H C6H -0.6(3) . . . . ?
C4H C5H C6H C1H 0.7(3) . . . . ?
C2H C1H C6H C5H 0.0(2) . . . . ?
P2 C1H C6H C5H 178.40(14) . . . . ?
