#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/19/4341995.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_4341995
loop_
_publ_author_name
'López, Isidoro'
'Maji, Somnath'
'Benet-Buchholz, J'
'Llobet, Antoni'
_publ_section_title
;
 Oxo-Bridge Scenario behind Single-Site Water-Oxidation Catalysts.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              658
_journal_page_last               666
_journal_paper_doi               10.1021/ic502603e
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C83.2 H65.2 Cl6 F4 N16 O32.6 Ru4'
_chemical_formula_weight         2503.69
_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                91.810(3)
_cell_angle_beta                 112.224(2)
_cell_angle_gamma                116.112(2)
_cell_formula_units_Z            1
_cell_length_a                   12.6065(8)
_cell_length_b                   13.6669(9)
_cell_length_c                   15.8222(11)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.48
_cell_volume                     2200.7(3)
_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
_computing_data_collection       'Bruker APEX2 v2011.4-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support whith MicroMount'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44428
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.87
_diffrn_reflns_theta_min         1.43
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.8306
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1251
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.677
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         11330
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+8.1295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                9128
_reflns_number_total             11330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502603e_si_002.cif
_cod_data_source_block           S03_is21jul11_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341987--4341996.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C83.20 H65.20 Cl6 F4 N16 O32.60 Ru4'
_cod_database_code               4341995
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
Ru1 Ru 0.66725(3) 0.08231(2) 0.09471(2) 0.01988(8) Uani 1 1 d D . .
Ru2 Ru 0.99231(3) 0.23467(2) 0.29639(2) 0.01813(8) Uani 1 1 d . . .
F1 F 0.9709(3) 0.5227(3) 0.0775(2) 0.0498(8) Uani 1 1 d . . .
F2 F 1.3838(3) 0.3317(2) 0.63544(19) 0.0418(7) Uani 1 1 d . . .
N1 N 1.0523(3) 0.3902(3) 0.2625(2) 0.0216(6) Uani 1 1 d . . .
N2 N 1.1694(3) 0.3351(3) 0.4118(2) 0.0217(6) Uani 1 1 d . A .
N3 N 1.0842(3) 0.1803(3) 0.2375(2) 0.0236(6) Uani 1 1 d . . .
N4 N 0.9522(3) 0.0897(3) 0.3317(2) 0.0203(6) Uani 1 1 d . A .
N5 N 0.8945(3) 0.2382(3) 0.3764(2) 0.0204(6) Uani 1 1 d . . .
N6 N 0.6191(3) 0.2038(3) 0.1201(2) 0.0231(6) Uani 1 1 d . . .
N7 N 0.5918(3) 0.0230(3) 0.1825(2) 0.0227(6) Uani 1 1 d . A .
N8 N 0.6841(3) -0.0651(3) 0.0995(2) 0.0257(7) Uani 1 1 d . . .
O1 O 0.8335(2) 0.1665(2) 0.18796(18) 0.0215(5) Uani 1 1 d . . .
O2 O 0.5000 0.0000 0.0000 0.0232(8) Uani 1 2 d S . .
C1 C 0.9876(4) 0.4068(4) 0.1803(3) 0.0276(8) Uani 1 1 d . . .
H1 H 0.9069 0.3486 0.1368 0.033 Uiso 1 1 calc R A .
C2 C 1.0404(5) 0.5104(4) 0.1597(3) 0.0345(10) Uani 1 1 d . . .
C3 C 1.1590(5) 0.5969(4) 0.2207(4) 0.0387(11) Uani 1 1 d . . .
H3 H 1.1945 0.6657 0.2058 0.046 Uiso 1 1 calc R A .
C4 C 1.2255(4) 0.5792(4) 0.3061(3) 0.0343(10) Uani 1 1 d . . .
H4 H 1.3064 0.6369 0.3499 0.041 Uiso 1 1 calc R . .
C5 C 1.1702(4) 0.4747(3) 0.3255(3) 0.0245(8) Uani 1 1 d . . .
C6 C 1.2339(4) 0.4455(3) 0.4115(3) 0.0241(8) Uani 1 1 d . A .
C7 C 1.3514(4) 0.5212(4) 0.4873(3) 0.0287(8) Uani 1 1 d . . .
H7 H 1.3942 0.5962 0.4860 0.034 Uiso 1 1 calc R A .
C8 C 1.4039(4) 0.4847(4) 0.5645(3) 0.0316(9) Uani 1 1 d . . .
H8 H 1.4820 0.5342 0.6161 0.038 Uiso 1 1 calc R . .
C9 C 1.3377(4) 0.3728(4) 0.5629(3) 0.0293(8) Uani 1 1 d . . .
C10 C 1.2219(4) 0.3003(3) 0.4870(3) 0.0258(8) Uani 1 1 d . A .
H10 H 1.1787 0.2251 0.4877 0.031 Uiso 1 1 calc R . .
C11 C 1.1544(4) 0.2338(4) 0.1913(3) 0.0282(8) Uani 1 1 d . . .
H11 H 1.1701 0.3061 0.1867 0.034 Uiso 1 1 calc R A .
C12 C 1.2042(5) 0.1844(4) 0.1503(3) 0.0354(10) Uani 1 1 d . . .
H12 H 1.2532 0.2233 0.1191 0.043 Uiso 1 1 calc R . .
C13 C 1.1802(5) 0.0776(4) 0.1563(4) 0.0398(11) Uani 1 1 d . . .
H13 H 1.2117 0.0430 0.1282 0.048 Uiso 1 1 calc R A .
C14 C 1.1096(5) 0.0213(4) 0.2040(3) 0.0343(9) Uani 1 1 d . . .
H14 H 1.0933 -0.0512 0.2085 0.041 Uiso 1 1 calc R . .
C15 C 1.0632(4) 0.0742(3) 0.2451(3) 0.0261(8) Uani 1 1 d . . .
C16 C 0.9889(4) 0.0232(3) 0.2988(3) 0.0236(7) Uani 1 1 d . A .
C17 C 0.9553(4) -0.0815(3) 0.3177(3) 0.0286(8) Uani 1 1 d . . .
H17 H 0.9811 -0.1278 0.2967 0.034 Uiso 1 1 calc R A .
C18 C 0.8828(4) -0.1159(4) 0.3685(3) 0.0299(9) Uani 1 1 d . . .
H18 H 0.8585 -0.1867 0.3807 0.036 Uiso 1 1 calc R . .
C19 C 0.8454(4) -0.0473(3) 0.4016(3) 0.0258(8) Uani 1 1 d . . .
H19 H 0.7970 -0.0713 0.4361 0.031 Uiso 1 1 calc R A .
C20 C 0.8821(4) 0.0583(3) 0.3822(3) 0.0213(7) Uani 1 1 d . A .
C21 C 0.8503(4) 0.1421(3) 0.4085(3) 0.0218(7) Uani 1 1 d . . .
C22 C 0.7793(4) 0.1274(4) 0.4599(3) 0.0284(8) Uani 1 1 d . . .
H22 H 0.7513 0.0628 0.4820 0.034 Uiso 1 1 calc R . .
C23 C 0.7505(4) 0.2106(4) 0.4781(3) 0.0326(9) Uani 1 1 d . . .
H23 H 0.7014 0.2015 0.5117 0.039 Uiso 1 1 calc R A .
C24 C 0.7948(4) 0.3063(4) 0.4463(3) 0.0309(9) Uani 1 1 d . . .
H24 H 0.7763 0.3626 0.4583 0.037 Uiso 1 1 calc R . .
C25 C 0.8676(4) 0.3181(3) 0.3960(3) 0.0253(8) Uani 1 1 d . . .
H25 H 0.8985 0.3834 0.3754 0.030 Uiso 1 1 calc R A .
C26 C 0.6323(4) 0.2922(3) 0.0820(3) 0.0275(8) Uani 1 1 d . . .
H26 H 0.6664 0.3036 0.0381 0.033 Uiso 1 1 calc R A .
C27 C 0.5964(4) 0.3670(4) 0.1066(3) 0.0330(9) Uani 1 1 d . . .
H27 H 0.6051 0.4273 0.0788 0.040 Uiso 1 1 calc R . .
C28 C 0.5476(4) 0.3513(4) 0.1726(3) 0.0335(9) Uani 1 1 d . . .
H28 H 0.5252 0.4020 0.1910 0.040 Uiso 1 1 calc R A .
C29 C 0.5323(4) 0.2591(4) 0.2112(3) 0.0304(9) Uani 1 1 d . . .
H29 H 0.4993 0.2472 0.2558 0.037 Uiso 1 1 calc R . .
C30 C 0.5666(4) 0.1846(3) 0.1828(3) 0.0247(8) Uani 1 1 d . . .
C31 C 0.5459(4) 0.0805(3) 0.2149(3) 0.0259(8) Uani 1 1 d . A .
C32 C 0.4820(4) 0.0372(4) 0.2702(3) 0.0329(9) Uani 1 1 d . . .
H32 H 0.4506 0.0760 0.2941 0.040 Uiso 1 1 calc R A .
C33 C 0.4655(5) -0.0665(4) 0.2895(3) 0.0378(10) Uani 1 1 d . . .
H33 H 0.4238 -0.0962 0.3273 0.045 Uiso 1 1 calc R . .
C34 C 0.5102(4) -0.1252(4) 0.2533(3) 0.0330(9) Uani 1 1 d . . .
H34 H 0.4979 -0.1945 0.2657 0.040 Uiso 1 1 calc R A .
C35 C 0.5741(4) -0.0787(3) 0.1978(3) 0.0261(8) Uani 1 1 d . A .
C36 C 0.6272(4) -0.1272(3) 0.1520(3) 0.0272(8) Uani 1 1 d . . .
C37 C 0.6224(5) -0.2302(4) 0.1605(3) 0.0356(10) Uani 1 1 d . . .
H37 H 0.5822 -0.2726 0.1951 0.043 Uiso 1 1 calc R . .
C38 C 0.6781(5) -0.2686(4) 0.1169(3) 0.0418(11) Uani 1 1 d . . .
H38 H 0.6751 -0.3374 0.1215 0.050 Uiso 1 1 calc R A .
C39 C 0.7380(5) -0.2043(4) 0.0667(3) 0.0402(11) Uani 1 1 d . . .
H39 H 0.7777 -0.2282 0.0382 0.048 Uiso 1 1 calc R . .
C40 C 0.7385(5) -0.1032(4) 0.0590(3) 0.0329(9) Uani 1 1 d . . .
H40 H 0.7783 -0.0604 0.0243 0.040 Uiso 1 1 calc R A .
C41 C 0.8114(6) 0.1592(4) -0.0267(3) 0.0322(10) Uani 0.80 1 d PDU A 1
C42 C 0.8276(6) 0.2016(5) -0.0924(4) 0.0369(12) Uani 0.80 1 d PDU A 1
H42A H 0.7890 0.1431 -0.1471 0.055 Uiso 0.80 1 calc PR A 1
H42B H 0.9199 0.2468 -0.0744 0.055 Uiso 0.80 1 calc PR A 1
H42C H 0.7864 0.2475 -0.1062 0.055 Uiso 0.80 1 calc PR A 1
O3 O 0.7333(4) 0.1475(3) -0.0158(3) 0.0281(8) Uani 0.80 1 d PDU A 1
O4 O 0.8820(5) 0.1231(4) 0.0206(3) 0.0502(11) Uani 0.80 1 d P A 1
O3' O 0.7111(16) 0.1627(13) 0.0018(10) 0.0281(8) Uani 0.20 1 d PDU A 2
H3O1 H 0.7738 0.2047 -0.0117 0.042 Uiso 0.20 1 d PRD A 2
Cl1A Cl 0.67965(12) 0.51013(10) 0.89598(9) 0.0410(3) Uani 1 1 d D . .
O1A O 0.6231(4) 0.5174(4) 0.8005(3) 0.0563(10) Uani 1 1 d D . .
O2A O 0.6797(5) 0.4060(3) 0.9021(4) 0.0702(14) Uani 1 1 d D . .
O3A O 0.8123(4) 0.5989(4) 0.9390(4) 0.095(2) Uani 1 1 d DU . .
O4A O 0.6090(5) 0.5239(4) 0.9435(3) 0.0720(14) Uani 1 1 d D . .
Cl1B Cl 0.60116(10) 0.85268(8) 0.54700(7) 0.0283(2) Uani 1 1 d . . .
O1B O 0.5777(4) 0.7865(3) 0.6128(2) 0.0431(8) Uani 1 1 d . . .
O2B O 0.5087(4) 0.7868(3) 0.4543(3) 0.0596(12) Uani 1 1 d . . .
O3B O 0.7317(3) 0.8920(3) 0.5566(2) 0.0394(8) Uani 1 1 d . . .
O4B O 0.5869(5) 0.9488(4) 0.5628(3) 0.0594(12) Uani 1 1 d . . .
Cl1C Cl 0.8697(4) 0.5930(3) 0.3357(3) 0.0292(8) Uani 0.50 1 d PDU B 1
O1C O 0.8671(8) 0.5511(6) 0.4172(4) 0.0479(14) Uani 0.50 1 d PDU B 1
O2C O 0.7536(6) 0.6001(6) 0.2831(5) 0.0404(14) Uani 0.50 1 d PDU B 1
O3C O 0.9785(7) 0.7042(5) 0.3671(7) 0.073(3) Uani 0.50 1 d PDU B 1
O4C O 0.8881(8) 0.5247(6) 0.2787(5) 0.0457(15) Uani 0.50 1 d PDU B 1
Cl1' Cl 0.8748(5) 0.5899(4) 0.3333(3) 0.0462(13) Uani 0.50 1 d PDU C 2
O1C' O 0.7804(7) 0.4993(5) 0.3544(6) 0.0479(15) Uani 0.50 1 d PDU C 2
O2C' O 0.8105(8) 0.6108(7) 0.2456(5) 0.075(3) Uani 0.50 1 d PDU C 2
O3C' O 0.9349(8) 0.6867(6) 0.4064(5) 0.0535(18) Uani 0.50 1 d PDU C 2
O4C' O 0.9703(7) 0.5608(6) 0.3330(6) 0.0526(16) Uani 0.50 1 d PDU C 2
O1W O 0.9845(8) -0.2548(6) 0.1739(6) 0.063(2) Uani 0.60 1 d PD D 1
H1W1 H 0.933(10) -0.316(6) 0.181(8) 0.094 Uiso 0.60 1 d PD E 1
H1W2 H 0.965(13) -0.267(10) 0.115(2) 0.094 Uiso 0.60 1 d PD F 1
O2W O 1.142(2) -0.1945(18) 0.2794(17) 0.062(5) Uani 0.20 1 d PDU G 2
H2W1 H 1.2128 -0.1621 0.3296 0.093 Uiso 0.20 1 d PRD G 2
H2W2 H 1.0823 -0.2353 0.2949 0.093 Uiso 0.20 1 d PRD G 2
O3W O 0.997(2) -0.2390(18) 0.0661(10) 0.072(7) Uani 0.20 1 d PD H 3
H3W1 H 0.9821 -0.1945 0.0920 0.108 Uiso 0.20 1 d PRD H 3
H3W2 H 0.9751 -0.2871 0.1228 0.108 Uiso 0.20 1 d PRD H 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O1 Ru1 O2 178.88(8) .
O1 Ru1 O3' 92.9(5) .
O2 Ru1 O3' 86.2(5) .
O1 Ru1 N7 93.69(12) .
O2 Ru1 N7 86.95(9) .
O3' Ru1 N7 163.3(5) .
O1 Ru1 N6 91.00(12) .
O2 Ru1 N6 88.20(9) .
O3' Ru1 N6 84.0(5) .
N7 Ru1 N6 80.62(13) .
O1 Ru1 N8 91.43(12) .
O2 Ru1 N8 89.59(9) .
O3' Ru1 N8 115.9(5) .
N7 Ru1 N8 79.28(14) .
N6 Ru1 N8 159.87(13) .
O1 Ru1 O3 91.52(13) .
O2 Ru1 O3 87.80(10) .
O3' Ru1 O3 12.8(5) .
N7 Ru1 O3 174.17(14) .
N6 Ru1 O3 96.67(14) .
N8 Ru1 O3 103.23(14) .
O1 Ru2 N4 90.79(12) .
O1 Ru2 N2 170.39(12) .
N4 Ru2 N2 98.57(13) .
O1 Ru2 N3 93.40(12) .
N4 Ru2 N3 79.55(13) .
N2 Ru2 N3 90.48(13) .
O1 Ru2 N1 93.05(12) .
N4 Ru2 N1 174.66(12) .
N2 Ru2 N1 77.77(13) .
N3 Ru2 N1 96.50(12) .
O1 Ru2 N5 90.20(12) .
N4 Ru2 N5 79.46(12) .
N2 Ru2 N5 89.35(12) .
N3 Ru2 N5 158.74(12) .
N1 Ru2 N5 104.22(12) .
C1 N1 C5 119.9(3) .
C1 N1 Ru2 123.8(3) .
C5 N1 Ru2 116.0(3) .
C10 N2 C6 118.6(3) .
C10 N2 Ru2 124.8(3) .
C6 N2 Ru2 116.5(3) .
C11 N3 C15 118.6(3) .
C11 N3 Ru2 128.1(3) .
C15 N3 Ru2 113.3(3) .
C20 N4 C16 123.1(3) .
C20 N4 Ru2 118.5(3) .
C16 N4 Ru2 118.2(3) .
C25 N5 C21 118.8(3) .
C25 N5 Ru2 128.2(3) .
C21 N5 Ru2 112.9(2) .
C26 N6 C30 119.9(4) .
C26 N6 Ru1 128.1(3) .
C30 N6 Ru1 112.0(3) .
C31 N7 C35 123.4(3) .
C31 N7 Ru1 117.2(3) .
C35 N7 Ru1 118.8(3) .
C40 N8 C36 119.0(4) .
C40 N8 Ru1 129.4(3) .
C36 N8 Ru1 111.6(3) .
Ru1 O1 Ru2 169.44(16) .
Ru1 O2 Ru1 180.0 2_655
N1 C1 C2 120.2(4) .
F1 C2 C3 120.7(4) .
F1 C2 C1 117.7(4) .
C3 C2 C1 121.6(4) .
C2 C3 C4 117.9(4) .
C3 C4 C5 119.5(4) .
N1 C5 C4 120.9(4) .
N1 C5 C6 115.0(3) .
C4 C5 C6 124.1(4) .
N2 C6 C7 121.2(4) .
N2 C6 C5 114.5(3) .
C7 C6 C5 124.3(4) .
C8 C7 C6 119.7(4) .
C9 C8 C7 118.1(4) .
F2 C9 C10 118.1(4) .
F2 C9 C8 121.1(4) .
C10 C9 C8 120.8(4) .
N2 C10 C9 121.6(4) .
N3 C11 C12 122.0(4) .
C13 C12 C11 119.0(4) .
C12 C13 C14 120.1(4) .
C13 C14 C15 119.0(4) .
N3 C15 C14 121.2(4) .
N3 C15 C16 115.0(3) .
C14 C15 C16 123.8(4) .
N4 C16 C17 119.5(4) .
N4 C16 C15 113.6(3) .
C17 C16 C15 126.9(4) .
C18 C17 C16 118.5(4) .
C17 C18 C19 121.5(4) .
C18 C19 C20 118.5(4) .
N4 C20 C19 118.8(3) .
N4 C20 C21 113.9(3) .
C19 C20 C21 127.2(3) .
N5 C21 C22 121.3(4) .
N5 C21 C20 115.1(3) .
C22 C21 C20 123.7(3) .
C21 C22 C23 119.0(4) .
C24 C23 C22 119.7(4) .
C23 C24 C25 119.3(4) .
N5 C25 C24 122.0(4) .
N6 C26 C27 121.5(4) .
C28 C27 C26 119.4(4) .
C27 C28 C29 119.2(4) .
C28 C29 C30 119.4(4) .
N6 C30 C29 120.5(4) .
N6 C30 C31 116.0(4) .
C29 C30 C31 123.5(4) .
N7 C31 C32 119.4(4) .
N7 C31 C30 114.0(3) .
C32 C31 C30 126.6(4) .
C31 C32 C33 118.5(4) .
C34 C33 C32 121.0(4) .
C33 C34 C35 118.7(4) .
N7 C35 C34 118.9(4) .
N7 C35 C36 113.6(3) .
C34 C35 C36 127.5(4) .
N8 C36 C37 120.7(4) .
N8 C36 C35 116.2(3) .
C37 C36 C35 123.1(4) .
C38 C37 C36 119.4(4) .
C39 C38 C37 119.4(4) .
C38 C39 C40 119.2(5) .
N8 C40 C39 122.4(4) .
O3 C41 O4 118.5(6) .
O3 C41 C42 119.4(6) .
O4 C41 C42 121.8(6) .
C41 O3 Ru1 132.6(4) .
O3A Cl1A O4A 109.8(4) .
O3A Cl1A O2A 108.5(3) .
O4A Cl1A O2A 109.7(3) .
O3A Cl1A O1A 107.0(3) .
O4A Cl1A O1A 109.5(3) .
O2A Cl1A O1A 112.3(3) .
O2B Cl1B O4B 108.9(3) .
O2B Cl1B O3B 109.7(2) .
O4B Cl1B O3B 107.6(2) .
O2B Cl1B O1B 109.1(2) .
O4B Cl1B O1B 110.4(2) .
O3B Cl1B O1B 111.0(2) .
O4C Cl1C O3C 108.8(5) .
O4C Cl1C O2C 111.2(4) .
O3C Cl1C O2C 107.3(4) .
O4C Cl1C O1C 109.8(4) .
O3C Cl1C O1C 107.7(5) .
O2C Cl1C O1C 111.9(4) .
O3C' Cl1' O4C' 110.2(5) .
O3C' Cl1' O2C' 109.1(5) .
O4C' Cl1' O2C' 112.0(5) .
O3C' Cl1' O1C' 106.7(5) .
O4C' Cl1' O1C' 108.2(4) .
O2C' Cl1' O1C' 110.5(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 1.823(3) .
Ru1 O2 1.8364(3) .
Ru1 O3' 1.964(9) .
Ru1 N7 1.971(3) .
Ru1 N6 2.078(3) .
Ru1 N8 2.118(3) .
Ru1 O3 2.256(4) .
Ru2 O1 1.865(3) .
Ru2 N4 1.974(3) .
Ru2 N2 2.065(3) .
Ru2 N3 2.072(3) .
Ru2 N1 2.084(3) .
Ru2 N5 2.086(3) .
F1 C2 1.331(5) .
F2 C9 1.340(5) .
N1 C1 1.336(5) .
N1 C5 1.354(5) .
N2 C10 1.340(5) .
N2 C6 1.364(5) .
N3 C11 1.344(5) .
N3 C15 1.373(5) .
N4 C20 1.350(5) .
N4 C16 1.353(5) .
N5 C25 1.338(5) .
N5 C21 1.380(5) .
N6 C26 1.340(5) .
N6 C30 1.361(5) .
N7 C31 1.347(5) .
N7 C35 1.351(5) .
N8 C40 1.333(6) .
N8 C36 1.373(5) .
O2 Ru1 1.8364(3) 2_655
C1 C2 1.384(6) .
C2 C3 1.358(7) .
C3 C4 1.389(7) .
C4 C5 1.391(5) .
C5 C6 1.465(6) .
C6 C7 1.390(6) .
C7 C8 1.377(6) .
C8 C9 1.377(6) .
C9 C10 1.371(6) .
C11 C12 1.387(6) .
C12 C13 1.369(7) .
C13 C14 1.376(6) .
C14 C15 1.386(6) .
C15 C16 1.466(5) .
C16 C17 1.381(5) .
C17 C18 1.379(6) .
C18 C19 1.385(6) .
C19 C20 1.394(5) .
C20 C21 1.464(5) .
C21 C22 1.381(5) .
C22 C23 1.390(6) .
C23 C24 1.374(6) .
C24 C25 1.390(6) .
C26 C27 1.384(6) .
C27 C28 1.378(7) .
C28 C29 1.387(6) .
C29 C30 1.390(6) .
C30 C31 1.474(5) .
C31 C32 1.383(6) .
C32 C33 1.399(6) .
C33 C34 1.379(7) .
C34 C35 1.395(6) .
C35 C36 1.463(6) .
C36 C37 1.395(6) .
C37 C38 1.383(7) .
C38 C39 1.373(7) .
C39 C40 1.389(6) .
C41 O3 1.010(6) .
C41 O4 1.225(7) .
C41 C42 1.245(7) .
Cl1A O3A 1.426(4) .
Cl1A O4A 1.427(4) .
Cl1A O2A 1.430(4) .
Cl1A O1A 1.435(4) .
Cl1B O2B 1.422(4) .
Cl1B O4B 1.429(4) .
Cl1B O3B 1.431(3) .
Cl1B O1B 1.431(3) .
Cl1C O4C 1.427(5) .
Cl1C O3C 1.428(5) .
Cl1C O2C 1.433(5) .
Cl1C O1C 1.433(5) .
Cl1' O3C' 1.421(5) .
Cl1' O4C' 1.426(5) .
Cl1' O2C' 1.428(5) .
Cl1' O1C' 1.446(5) .
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_4
O1 Ru2 N1 C1 -7.5(3) .
N4 Ru2 N1 C1 128.3(13) .
N2 Ru2 N1 C1 175.3(3) .
N3 Ru2 N1 C1 86.3(3) .
N5 Ru2 N1 C1 -98.5(3) .
O1 Ru2 N1 C5 178.9(3) .
N4 Ru2 N1 C5 -45.3(15) .
N2 Ru2 N1 C5 1.7(3) .
N3 Ru2 N1 C5 -87.4(3) .
N5 Ru2 N1 C5 87.9(3) .
O1 Ru2 N2 C10 161.4(6) .
N4 Ru2 N2 C10 -5.2(3) .
N3 Ru2 N2 C10 -84.7(3) .
N1 Ru2 N2 C10 178.7(3) .
N5 Ru2 N2 C10 74.0(3) .
O1 Ru2 N2 C6 -16.3(9) .
N4 Ru2 N2 C6 177.1(3) .
N3 Ru2 N2 C6 97.6(3) .
N1 Ru2 N2 C6 1.0(3) .
N5 Ru2 N2 C6 -103.7(3) .
O1 Ru2 N3 C11 91.8(4) .
N4 Ru2 N3 C11 -178.1(4) .
N2 Ru2 N3 C11 -79.4(4) .
N1 Ru2 N3 C11 -1.7(4) .
N5 Ru2 N3 C11 -168.9(3) .
O1 Ru2 N3 C15 -85.3(3) .
N4 Ru2 N3 C15 4.9(3) .
N2 Ru2 N3 C15 103.5(3) .
N1 Ru2 N3 C15 -178.8(3) .
N5 Ru2 N3 C15 14.1(5) .
O1 Ru2 N4 C20 -87.2(3) .
N2 Ru2 N4 C20 90.6(3) .
N3 Ru2 N4 C20 179.5(3) .
N1 Ru2 N4 C20 136.9(13) .
N5 Ru2 N4 C20 2.8(3) .
O1 Ru2 N4 C16 88.4(3) .
N2 Ru2 N4 C16 -93.8(3) .
N3 Ru2 N4 C16 -4.9(3) .
N1 Ru2 N4 C16 -47.5(15) .
N5 Ru2 N4 C16 178.5(3) .
O1 Ru2 N5 C25 -88.8(3) .
N4 Ru2 N5 C25 -179.6(3) .
N2 Ru2 N5 C25 81.6(3) .
N3 Ru2 N5 C25 171.2(3) .
N1 Ru2 N5 C25 4.4(4) .
O1 Ru2 N5 C21 88.7(3) .
N4 Ru2 N5 C21 -2.0(3) .
N2 Ru2 N5 C21 -100.9(3) .
N3 Ru2 N5 C21 -11.2(5) .
N1 Ru2 N5 C21 -178.1(2) .
O1 Ru1 N6 C26 89.1(3) .
O2 Ru1 N6 C26 -90.1(3) .
O3' Ru1 N6 C26 -3.7(6) .
N7 Ru1 N6 C26 -177.3(4) .
N8 Ru1 N6 C26 -174.0(3) .
O3 Ru1 N6 C26 -2.5(4) .
O1 Ru1 N6 C30 -91.8(3) .
O2 Ru1 N6 C30 89.0(3) .
O3' Ru1 N6 C30 175.4(5) .
N7 Ru1 N6 C30 1.8(3) .
N8 Ru1 N6 C30 5.1(5) .
O3 Ru1 N6 C30 176.6(3) .
O1 Ru1 N7 C31 91.3(3) .
O2 Ru1 N7 C31 -87.8(3) .
O3' Ru1 N7 C31 -21.7(18) .
N6 Ru1 N7 C31 0.9(3) .
N8 Ru1 N7 C31 -177.9(3) .
O3 Ru1 N7 C31 -61.8(15) .
O1 Ru1 N7 C35 -96.7(3) .
O2 Ru1 N7 C35 84.3(3) .
O3' Ru1 N7 C35 150.3(17) .
N6 Ru1 N7 C35 172.9(3) .
N8 Ru1 N7 C35 -5.9(3) .
O3 Ru1 N7 C35 110.2(13) .
O1 Ru1 N8 C40 -82.7(4) .
O2 Ru1 N8 C40 96.8(4) .
O3' Ru1 N8 C40 11.2(7) .
N7 Ru1 N8 C40 -176.2(4) .
N6 Ru1 N8 C40 -179.6(4) .
O3 Ru1 N8 C40 9.2(4) .
O1 Ru1 N8 C36 98.3(3) .
O2 Ru1 N8 C36 -82.2(3) .
O3' Ru1 N8 C36 -167.8(6) .
N7 Ru1 N8 C36 4.8(3) .
N6 Ru1 N8 C36 1.5(5) .
O3 Ru1 N8 C36 -169.8(3) .
O2 Ru1 O1 Ru2 145(4) .
O3' Ru1 O1 Ru2 -174.7(10) .
N7 Ru1 O1 Ru2 20.6(9) .
N6 Ru1 O1 Ru2 101.3(9) .
N8 Ru1 O1 Ru2 -58.7(9) .
O3 Ru1 O1 Ru2 -162.0(9) .
N4 Ru2 O1 Ru1 30.6(9) .
N2 Ru2 O1 Ru1 -136.2(8) .
N3 Ru2 O1 Ru1 110.2(9) .
N1 Ru2 O1 Ru1 -153.1(9) .
N5 Ru2 O1 Ru1 -48.9(9) .
O1 Ru1 O2 Ru1 178(100) 2_655
O3' Ru1 O2 Ru1 137.6(7) 2_655
N7 Ru1 O2 Ru1 -57.6(4) 2_655
N6 Ru1 O2 Ru1 -138.3(4) 2_655
N8 Ru1 O2 Ru1 21.7(4) 2_655
O3 Ru1 O2 Ru1 124.9(4) 2_655
C5 N1 C1 C2 -0.5(6) .
Ru2 N1 C1 C2 -173.8(3) .
N1 C1 C2 F1 -179.0(4) .
N1 C1 C2 C3 1.1(7) .
F1 C2 C3 C4 178.9(4) .
C1 C2 C3 C4 -1.3(7) .
C2 C3 C4 C5 0.9(7) .
C1 N1 C5 C4 0.0(6) .
Ru2 N1 C5 C4 173.9(3) .
C1 N1 C5 C6 -177.9(3) .
Ru2 N1 C5 C6 -4.0(4) .
C3 C4 C5 N1 -0.2(7) .
C3 C4 C5 C6 177.5(4) .
C10 N2 C6 C7 -0.3(5) .
Ru2 N2 C6 C7 177.5(3) .
C10 N2 C6 C5 178.8(3) .
Ru2 N2 C6 C5 -3.4(4) .
N1 C5 C6 N2 4.8(5) .
C4 C5 C6 N2 -173.0(4) .
N1 C5 C6 C7 -176.1(4) .
C4 C5 C6 C7 6.1(6) .
N2 C6 C7 C8 -0.1(6) .
C5 C6 C7 C8 -179.1(4) .
C6 C7 C8 C9 0.6(6) .
C7 C8 C9 F2 179.6(4) .
C7 C8 C9 C10 -0.7(6) .
C6 N2 C10 C9 0.2(6) .
Ru2 N2 C10 C9 -177.4(3) .
F2 C9 C10 N2 180.0(4) .
C8 C9 C10 N2 0.3(6) .
C15 N3 C11 C12 0.9(6) .
Ru2 N3 C11 C12 -176.0(3) .
N3 C11 C12 C13 0.6(7) .
C11 C12 C13 C14 -1.1(8) .
C12 C13 C14 C15 0.2(8) .
C11 N3 C15 C14 -1.9(6) .
Ru2 N3 C15 C14 175.5(3) .
C11 N3 C15 C16 178.4(4) .
Ru2 N3 C15 C16 -4.2(4) .
C13 C14 C15 N3 1.3(7) .
C13 C14 C15 C16 -179.0(4) .
C20 N4 C16 C17 -0.8(6) .
Ru2 N4 C16 C17 -176.2(3) .
C20 N4 C16 C15 179.4(3) .
Ru2 N4 C16 C15 4.0(4) .
N3 C15 C16 N4 0.4(5) .
C14 C15 C16 N4 -179.3(4) .
N3 C15 C16 C17 -179.4(4) .
C14 C15 C16 C17 0.9(7) .
N4 C16 C17 C18 1.3(6) .
C15 C16 C17 C18 -179.0(4) .
C16 C17 C18 C19 -1.1(7) .
C17 C18 C19 C20 0.4(6) .
C16 N4 C20 C19 0.1(6) .
Ru2 N4 C20 C19 175.5(3) .
C16 N4 C20 C21 -178.4(3) .
Ru2 N4 C20 C21 -3.1(4) .
C18 C19 C20 N4 0.1(6) .
C18 C19 C20 C21 178.4(4) .
C25 N5 C21 C22 0.1(6) .
Ru2 N5 C21 C22 -177.7(3) .
C25 N5 C21 C20 178.9(3) .
Ru2 N5 C21 C20 1.1(4) .
N4 C20 C21 N5 1.2(5) .
C19 C20 C21 N5 -177.2(4) .
N4 C20 C21 C22 179.9(4) .
C19 C20 C21 C22 1.5(6) .
N5 C21 C22 C23 1.0(6) .
C20 C21 C22 C23 -177.6(4) .
C21 C22 C23 C24 -1.2(7) .
C22 C23 C24 C25 0.2(7) .
C21 N5 C25 C24 -1.1(6) .
Ru2 N5 C25 C24 176.3(3) .
C23 C24 C25 N5 0.9(7) .
C30 N6 C26 C27 1.4(6) .
Ru1 N6 C26 C27 -179.5(3) .
N6 C26 C27 C28 0.9(7) .
C26 C27 C28 C29 -1.7(7) .
C27 C28 C29 C30 0.2(7) .
C26 N6 C30 C29 -3.0(6) .
Ru1 N6 C30 C29 177.8(3) .
C26 N6 C30 C31 175.2(3) .
Ru1 N6 C30 C31 -4.0(4) .
C28 C29 C30 N6 2.2(6) .
C28 C29 C30 C31 -175.8(4) .
C35 N7 C31 C32 2.8(6) .
Ru1 N7 C31 C32 174.5(3) .
C35 N7 C31 C30 -174.9(3) .
Ru1 N7 C31 C30 -3.2(4) .
N6 C30 C31 N7 4.8(5) .
C29 C30 C31 N7 -177.0(4) .
N6 C30 C31 C32 -172.7(4) .
C29 C30 C31 C32 5.4(7) .
N7 C31 C32 C33 -0.9(6) .
C30 C31 C32 C33 176.5(4) .
C31 C32 C33 C34 -0.9(7) .
C32 C33 C34 C35 0.8(7) .
C31 N7 C35 C34 -2.9(6) .
Ru1 N7 C35 C34 -174.4(3) .
C31 N7 C35 C36 177.3(4) .
Ru1 N7 C35 C36 5.7(4) .
C33 C34 C35 N7 1.0(6) .
C33 C34 C35 C36 -179.2(4) .
C40 N8 C36 C37 -2.0(6) .
Ru1 N8 C36 C37 177.1(3) .
C40 N8 C36 C35 177.6(4) .
Ru1 N8 C36 C35 -3.3(4) .
N7 C35 C36 N8 -1.2(5) .
C34 C35 C36 N8 179.0(4) .
N7 C35 C36 C37 178.4(4) .
C34 C35 C36 C37 -1.5(7) .
N8 C36 C37 C38 1.3(7) .
C35 C36 C37 C38 -178.3(4) .
C36 C37 C38 C39 0.5(7) .
C37 C38 C39 C40 -1.5(8) .
C36 N8 C40 C39 1.0(7) .
Ru1 N8 C40 C39 -177.9(3) .
C38 C39 C40 N8 0.8(7) .
O4 C41 O3 Ru1 8.5(9) .
C42 C41 O3 Ru1 -177.1(5) .
O1 Ru1 O3 C41 44.5(6) .
O2 Ru1 O3 C41 -136.4(6) .
O3' Ru1 O3 C41 141(3) .
N7 Ru1 O3 C41 -162.3(12) .
N6 Ru1 O3 C41 135.7(6) .
N8 Ru1 O3 C41 -47.3(6) .
