#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:19:43 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347198.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_4347198
loop_
_publ_author_name
'Neudeck, Sven'
'Maji, Somnath'
'López, Isidoro'
'Dechert, Sebastian'
'Benet-Buchholz, Jordi'
'Llobet, Antoni'
'Meyer, Franc'
_publ_section_title
;
 Establishing the Family of Diruthenium Water Oxidation Catalysts Based on
 the Bis(bipyridyl)pyrazolate Ligand System.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2508
_journal_page_last               2521
_journal_paper_doi               10.1021/acs.inorgchem.5b02869
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C55 H63 F12 N14 O2.5 P2 Ru2'
_chemical_formula_weight         1452.27
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5081(6)
_cell_length_b                   14.5081(6)
_cell_length_c                   29.8275(16)
_cell_measurement_reflns_used    6522
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.41
_cell_volume                     6278.2(5)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_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    'SHELXS-97 (Sheldrick, 2008)'
_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 0.962
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45623
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.96
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.9405
_exptl_absorpt_correction_T_min  0.9405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             2948
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.10(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6702
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+11.4891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                4816
_reflns_number_total             6702
_cod_data_source_file            ic5b02869_si_002.cif
_cod_data_source_block           mo_me2npyac_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P4(3)2(1)2
_cod_original_formula_sum        'C55 H63 F12 N14 O2.50 P2 Ru2'
_cod_database_code               4347198
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'
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 0.22695(3) 0.23387(3) 0.429865(12) 0.03440(9) Uani 1 1 d . . .
N1A N 0.3294(3) 0.1330(3) 0.43059(14) 0.0360(10) Uani 1 1 d . . .
N1B N 0.1335(3) 0.3447(3) 0.43356(15) 0.0392(11) Uani 1 1 d . . .
C1 C 0.3345(4) 0.3317(3) 0.35498(16) 0.0396(12) Uani 1 1 d . . .
H1 H 0.3689 0.3617 0.3778 0.048 Uiso 1 1 calc R . .
C1A C 0.3114(4) 0.0418(4) 0.43382(18) 0.0399(14) Uani 1 1 d . . .
H1A H 0.2487 0.0230 0.4352 0.048 Uiso 1 1 calc R . .
C1B C 0.1634(4) 0.4316(4) 0.42958(18) 0.0422(14) Uani 1 1 d . . .
H1B H 0.2274 0.4405 0.4244 0.051 Uiso 1 1 calc R . .
O1 O 0.3215(2) 0.3212(2) 0.46202(10) 0.0387(8) Uani 1 1 d . . .
C1C C 0.3481(3) 0.3481(3) 0.5000 0.0341(16) Uani 1 2 d S . .
N2 N 0.1427(3) 0.1598(3) 0.39428(13) 0.0376(10) Uani 1 1 d . . .
N2A N 0.5411(3) -0.0652(4) 0.43503(17) 0.0602(15) Uani 1 1 d . . .
N2B N -0.0442(3) 0.5727(3) 0.43774(17) 0.0558(14) Uani 1 1 d . . .
C2 C 0.3556(4) 0.3496(4) 0.31028(16) 0.0435(13) Uani 1 1 d . . .
H2 H 0.4044 0.3906 0.3029 0.052 Uiso 1 1 calc R . .
C2A C 0.3783(4) -0.0257(4) 0.43522(19) 0.0453(15) Uani 1 1 d . . .
H2A H 0.3611 -0.0888 0.4369 0.054 Uiso 1 1 calc R . .
C2B C 0.1094(4) 0.5085(4) 0.43231(19) 0.0448(14) Uani 1 1 d . . .
H2B H 0.1364 0.5681 0.4307 0.054 Uiso 1 1 calc R . .
C2C C 0.4205(3) 0.4205(3) 0.5000 0.057(2) Uani 1 2 d S . .
H2C1 H 0.4189 0.4538 0.4714 0.085 Uiso 0.50 1 calc PR A -1
H2C2 H 0.4811 0.3917 0.5039 0.085 Uiso 0.50 1 calc PR A -1
H2C3 H 0.4092 0.4636 0.5247 0.085 Uiso 0.50 1 calc PR A -1
N3 N 0.1575(3) 0.1651(3) 0.47806(12) 0.0340(9) Uani 1 1 d . . .
C3 C 0.3057(4) 0.3080(4) 0.27689(17) 0.0535(15) Uani 1 1 d . . .
H3 H 0.3183 0.3212 0.2463 0.064 Uiso 1 1 calc R . .
C3A C 0.4725(4) -0.0009(4) 0.43421(18) 0.0429(14) Uani 1 1 d . . .
C3B C 0.0141(4) 0.4988(4) 0.43746(19) 0.0434(15) Uani 1 1 d . . .
C4 C 0.2351(4) 0.2452(3) 0.28855(17) 0.0446(13) Uani 1 1 d . . .
H4 H 0.2008 0.2140 0.2660 0.054 Uiso 1 1 calc R . .
C4A C 0.4905(4) 0.0930(4) 0.43164(19) 0.0437(15) Uani 1 1 d . . .
H4A H 0.5524 0.1142 0.4306 0.052 Uiso 1 1 calc R . .
C4B C -0.0168(4) 0.4068(4) 0.44131(19) 0.0474(16) Uani 1 1 d . . .
H4B H -0.0806 0.3948 0.4454 0.057 Uiso 1 1 calc R . .
C5 C 0.2172(4) 0.2302(3) 0.33324(15) 0.0395(12) Uani 1 1 d . . .
C5A C 0.4197(4) 0.1548(4) 0.4306(2) 0.0453(15) Uani 1 1 d . . .
H5A H 0.4354 0.2184 0.4297 0.054 Uiso 1 1 calc R . .
C5B C 0.0434(4) 0.3356(4) 0.43933(19) 0.0435(15) Uani 1 1 d . . .
H5B H 0.0193 0.2750 0.4423 0.052 Uiso 1 1 calc R . .
N6 N 0.2672(3) 0.2734(3) 0.36683(12) 0.0405(9) Uani 1 1 d . . .
C6 C 0.1457(4) 0.1675(3) 0.34896(18) 0.0422(14) Uani 1 1 d . . .
C6A C 0.6370(4) -0.0365(5) 0.4317(3) 0.072(2) Uani 1 1 d . . .
H6A1 H 0.6510 0.0071 0.4559 0.108 Uiso 1 1 calc R . .
H6A2 H 0.6474 -0.0066 0.4027 0.108 Uiso 1 1 calc R . .
H6A3 H 0.6772 -0.0905 0.4344 0.108 Uiso 1 1 calc R . .
C6B C -0.0066(4) 0.6652(4) 0.4374(2) 0.0614(19) Uani 1 1 d . . .
H6B1 H 0.0267 0.6764 0.4654 0.092 Uiso 1 1 calc R . .
H6B2 H -0.0569 0.7099 0.4344 0.092 Uiso 1 1 calc R . .
H6B3 H 0.0358 0.6718 0.4120 0.092 Uiso 1 1 calc R . .
C7 C 0.0817(4) 0.1196(4) 0.3231(2) 0.0534(17) Uani 1 1 d . . .
H7 H 0.0828 0.1247 0.2913 0.064 Uiso 1 1 calc R . .
C7B C -0.1429(4) 0.5642(5) 0.4428(3) 0.070(2) Uani 1 1 d . . .
H7B1 H -0.1658 0.5160 0.4227 0.106 Uiso 1 1 calc R . .
H7B2 H -0.1723 0.6230 0.4353 0.106 Uiso 1 1 calc R . .
H7B3 H -0.1574 0.5479 0.4739 0.106 Uiso 1 1 calc R . .
C7A C 0.5190(5) -0.1624(4) 0.4310(3) 0.070(2) Uani 1 1 d . . .
H7A1 H 0.4914 -0.1843 0.4590 0.105 Uiso 1 1 calc R . .
H7A2 H 0.5755 -0.1973 0.4248 0.105 Uiso 1 1 calc R . .
H7A3 H 0.4753 -0.1713 0.4063 0.105 Uiso 1 1 calc R . .
C8 C 0.0167(4) 0.0646(4) 0.3438(2) 0.0582(18) Uani 1 1 d . . .
H8 H -0.0278 0.0330 0.3262 0.070 Uiso 1 1 calc R . .
C9 C 0.0159(4) 0.0552(4) 0.38972(18) 0.0437(15) Uani 1 1 d . . .
H9 H -0.0281 0.0164 0.4039 0.052 Uiso 1 1 calc R . .
C10 C 0.0810(4) 0.1038(3) 0.41531(18) 0.0409(14) Uani 1 1 d . . .
C11 C 0.0911(3) 0.1048(3) 0.46351(15) 0.0335(12) Uani 1 1 d . . .
C12 C 0.0571(3) 0.0571(3) 0.5000 0.0392(17) Uani 1 2 d S . .
H12 H 0.0108 0.0107 0.5000 0.047 Uiso 1 2 calc SR . .
P1A P 0.66363(11) 0.33922(11) 0.40967(5) 0.0494(4) Uani 1 1 d . . .
F1A F 0.6510(3) 0.2487(3) 0.43699(17) 0.1209(18) Uani 1 1 d . . .
F2A F 0.6839(3) 0.2838(4) 0.36596(15) 0.1309(19) Uani 1 1 d . . .
F3A F 0.5577(2) 0.3430(3) 0.39755(13) 0.0717(11) Uani 1 1 d . . .
F4A F 0.6767(2) 0.4323(3) 0.38272(13) 0.0820(13) Uani 1 1 d . . .
F5A F 0.6450(3) 0.3987(3) 0.45305(12) 0.0770(12) Uani 1 1 d . . .
F6A F 0.7697(3) 0.3375(3) 0.42240(16) 0.0927(14) Uani 1 1 d . . .
O1W O 0.75593(9) 0.79319(11) 0.5093(2) 0.3260(18) Uani 0.25 1 d PDU B -1
C1W C 0.74314(13) 0.6995(2) 0.5228(3) 0.326(2) Uani 0.25 1 d PDU B -1
H1WA H 0.7481 0.6968 0.5559 0.391 Uiso 0.25 1 calc PRD B -1
H1WB H 0.7946 0.6627 0.5104 0.391 Uiso 0.25 1 calc PR B -1
C2W C 0.6521(4) 0.6527(10) 0.5091(10) 0.324(3) Uani 0.25 1 d PDU B -1
H2WA H 0.6078 0.6573 0.5338 0.487 Uiso 0.25 1 calc PR B -1
H2WB H 0.6637 0.5877 0.5022 0.487 Uiso 0.25 1 calc PR B -1
H2WC H 0.6270 0.6835 0.4825 0.487 Uiso 0.25 1 calc PR B -1
C3W C 0.84059(4) 0.84317(4) 0.51280(2) 0.325(2) Uani 0.25 1 d PDU B -1
H3WA H 0.8910 0.7985 0.5181 0.390 Uiso 0.25 1 calc PR B -1
H3WB H 0.8370 0.8836 0.5395 0.390 Uiso 0.25 1 calc PR B -1
C4W C 0.8667(3) 0.9029(2) 0.47206(8) 0.323(3) Uani 0.25 1 d PDU B -1
H4WA H 0.9336 0.9118 0.4714 0.485 Uiso 0.25 1 calc PRD B -1
H4WB H 0.8361 0.9629 0.4744 0.485 Uiso 0.25 1 calc PR B -1
H4WC H 0.8469 0.8720 0.4445 0.485 Uiso 0.25 1 calc PR B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Ru1 N3 78.56(16) . .
N2 Ru1 N6 80.37(16) . .
N3 Ru1 N6 158.90(15) . .
N2 Ru1 N1A 93.76(17) . .
N3 Ru1 N1A 90.11(17) . .
N6 Ru1 N1A 90.15(16) . .
N2 Ru1 O1 173.95(15) . .
N3 Ru1 O1 107.41(13) . .
N6 Ru1 O1 93.68(13) . .
N1A Ru1 O1 87.29(15) . .
N2 Ru1 N1B 92.64(17) . .
N3 Ru1 N1B 91.05(17) . .
N6 Ru1 N1B 91.04(17) . .
N1A Ru1 N1B 173.60(15) . .
O1 Ru1 N1B 86.36(15) . .
C5A N1A C1A 114.7(4) . .
C5A N1A Ru1 121.9(3) . .
C1A N1A Ru1 123.3(3) . .
C5B N1B C1B 115.1(4) . .
C5B N1B Ru1 124.5(3) . .
C1B N1B Ru1 120.4(3) . .
N6 C1 C2 122.1(5) . .
N1A C1A C2A 124.1(5) . .
N1B C1B C2B 125.3(5) . .
C1C O1 Ru1 143.0(3) . .
O1 C1C O1 128.2(5) 7_556 .
O1 C1C C2C 115.9(3) 7_556 .
O1 C1C C2C 115.9(3) . .
C6 N2 C10 121.9(4) . .
C6 N2 Ru1 118.6(3) . .
C10 N2 Ru1 119.5(3) . .
C3A N2A C7A 120.1(5) . .
C3A N2A C6A 120.0(5) . .
C7A N2A C6A 118.9(5) . .
C3B N2B C7B 123.2(5) . .
C3B N2B C6B 119.6(5) . .
C7B N2B C6B 116.9(5) . .
C3 C2 C1 119.8(5) . .
C1A C2A C3A 119.9(5) . .
C1B C2B C3B 119.4(5) . .
N3 N3 C11 108.6(2) 7_556 .
N3 N3 Ru1 134.93(12) 7_556 .
C11 N3 Ru1 116.1(3) . .
C2 C3 C4 119.2(5) . .
N2A C3A C4A 122.3(5) . .
N2A C3A C2A 122.1(5) . .
C4A C3A C2A 115.6(5) . .
N2B C3B C2B 122.3(5) . .
N2B C3B C4B 123.0(5) . .
C2B C3B C4B 114.7(5) . .
C5 C4 C3 118.5(5) . .
C5A C4A C3A 120.3(5) . .
C5B C4B C3B 120.9(5) . .
C4 C5 N6 122.0(5) . .
C4 C5 C6 123.0(4) . .
N6 C5 C6 115.0(4) . .
N1A C5A C4A 125.2(5) . .
N1B C5B C4B 124.5(5) . .
C1 N6 C5 118.4(4) . .
C1 N6 Ru1 128.8(3) . .
C5 N6 Ru1 112.8(3) . .
N2 C6 C7 119.3(5) . .
N2 C6 C5 113.2(4) . .
C7 C6 C5 127.4(5) . .
C8 C7 C6 119.7(5) . .
C9 C8 C7 120.6(5) . .
C8 C9 C10 119.0(5) . .
N2 C10 C9 119.4(5) . .
N2 C10 C11 112.6(4) . .
C9 C10 C11 127.9(5) . .
N3 C11 C12 108.8(4) . .
N3 C11 C10 113.2(4) . .
C12 C11 C10 137.9(4) . .
C11 C12 C11 105.2(5) . 7_556
F1A P1A F2A 91.4(3) . .
F1A P1A F5A 90.7(3) . .
F2A P1A F5A 177.8(3) . .
F1A P1A F3A 92.0(2) . .
F2A P1A F3A 90.5(2) . .
F5A P1A F3A 90.1(2) . .
F1A P1A F4A 178.9(3) . .
F2A P1A F4A 89.6(3) . .
F5A P1A F4A 88.3(2) . .
F3A P1A F4A 88.34(19) . .
F1A P1A F6A 88.6(2) . .
F2A P1A F6A 90.5(3) . .
F5A P1A F6A 88.8(2) . .
F3A P1A F6A 178.8(3) . .
F4A P1A F6A 91.1(2) . .
C1W O1W C3W 124.9(2) . .
O1W C1W C2W 117.1(9) . .
O1W C3W C4W 116.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 1.943(4) .
Ru1 N3 2.019(4) .
Ru1 N6 2.051(4) .
Ru1 N1A 2.086(4) .
Ru1 O1 2.099(3) .
Ru1 N1B 2.106(4) .
N1A C5A 1.349(7) .
N1A C1A 1.352(6) .
N1B C5B 1.325(7) .
N1B C1B 1.339(6) .
C1 N6 1.339(6) .
C1 C2 1.393(7) .
C1A C2A 1.380(7) .
C1B C2B 1.366(7) .
O1 C1C 1.259(4) .
C1C O1 1.259(4) 7_556
C1C C2C 1.483(8) .
N2 C6 1.357(6) .
N2 C10 1.363(6) .
N2A C3A 1.365(7) .
N2A C7A 1.450(8) .
N2A C6A 1.456(8) .
N2B C3B 1.366(7) .
N2B C7B 1.445(8) .
N2B C6B 1.449(7) .
C2 C3 1.371(7) .
C2A C3A 1.413(8) .
C2B C3B 1.399(8) .
N3 N3 1.318(7) 7_556
N3 C11 1.371(5) .
C3 C4 1.414(7) .
C3A C4A 1.389(8) .
C3B C4B 1.411(7) .
C4 C5 1.376(7) .
C4A C5A 1.364(8) .
C4B C5B 1.354(8) .
C5 N6 1.387(6) .
C5 C6 1.457(7) .
C6 C7 1.393(7) .
C7 C8 1.382(8) .
C8 C9 1.376(8) .
C9 C10 1.404(7) .
C10 C11 1.445(7) .
C11 C12 1.382(6) .
C12 C11 1.382(6) 7_556
P1A F1A 1.556(4) .
P1A F2A 1.560(4) .
P1A F5A 1.578(4) .
P1A F3A 1.580(4) .
P1A F4A 1.583(4) .
P1A F6A 1.585(4) .
O1W C1W 1.4300(10) .
O1W C3W 1.4301(9) .
C1W C2W 1.5400(10) .
C3W C4W 1.54000(12) .
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_4
N2 Ru1 N1A C5A 146.4(4) . .
N3 Ru1 N1A C5A -135.0(4) . .
N6 Ru1 N1A C5A 66.1(4) . .
O1 Ru1 N1A C5A -27.6(4) . .
N1B Ru1 N1A C5A -34.6(15) . .
N2 Ru1 N1A C1A -37.7(4) . .
N3 Ru1 N1A C1A 40.9(4) . .
N6 Ru1 N1A C1A -118.0(4) . .
O1 Ru1 N1A C1A 148.3(4) . .
N1B Ru1 N1A C1A 141.3(13) . .
N2 Ru1 N1B C5B 40.0(5) . .
N3 Ru1 N1B C5B -38.6(5) . .
N6 Ru1 N1B C5B 120.4(5) . .
N1A Ru1 N1B C5B -138.9(13) . .
O1 Ru1 N1B C5B -145.9(5) . .
N2 Ru1 N1B C1B -139.3(4) . .
N3 Ru1 N1B C1B 142.1(4) . .
N6 Ru1 N1B C1B -58.9(4) . .
N1A Ru1 N1B C1B 41.8(16) . .
O1 Ru1 N1B C1B 34.8(4) . .
C5A N1A C1A C2A -2.5(8) . .
Ru1 N1A C1A C2A -178.7(4) . .
C5B N1B C1B C2B 2.0(8) . .
Ru1 N1B C1B C2B -178.7(4) . .
N2 Ru1 O1 C1C 167.2(13) . .
N3 Ru1 O1 C1C -3.4(5) . .
N6 Ru1 O1 C1C 177.3(4) . .
N1A Ru1 O1 C1C -92.7(4) . .
N1B Ru1 O1 C1C 86.5(4) . .
Ru1 O1 C1C O1 3.5(3) . 7_556
Ru1 O1 C1C C2C -176.5(3) . .
N3 Ru1 N2 C6 179.7(4) . .
N6 Ru1 N2 C6 -1.4(4) . .
N1A Ru1 N2 C6 -90.9(4) . .
O1 Ru1 N2 C6 8.9(18) . .
N1B Ru1 N2 C6 89.2(4) . .
N3 Ru1 N2 C10 1.5(4) . .
N6 Ru1 N2 C10 -179.6(4) . .
N1A Ru1 N2 C10 90.9(4) . .
O1 Ru1 N2 C10 -169.3(14) . .
N1B Ru1 N2 C10 -89.0(4) . .
N6 C1 C2 C3 1.0(9) . .
N1A C1A C2A C3A 1.4(9) . .
N1B C1B C2B C3B -3.4(9) . .
N2 Ru1 N3 N3 173.2(7) . 7_556
N6 Ru1 N3 N3 170.1(5) . 7_556
N1A Ru1 N3 N3 79.4(7) . 7_556
O1 Ru1 N3 N3 -7.8(7) . 7_556
N1B Ru1 N3 N3 -94.3(7) . 7_556
N2 Ru1 N3 C11 0.3(4) . .
N6 Ru1 N3 C11 -2.8(7) . .
N1A Ru1 N3 C11 -93.5(4) . .
O1 Ru1 N3 C11 179.3(3) . .
N1B Ru1 N3 C11 92.8(4) . .
C1 C2 C3 C4 -1.9(9) . .
C7A N2A C3A C4A -170.8(6) . .
C6A N2A C3A C4A -2.0(9) . .
C7A N2A C3A C2A 8.2(9) . .
C6A N2A C3A C2A 177.0(6) . .
C1A C2A C3A N2A -179.3(5) . .
C1A C2A C3A C4A -0.2(8) . .
C7B N2B C3B C2B 179.7(6) . .
C6B N2B C3B C2B -6.5(9) . .
C7B N2B C3B C4B 1.2(10) . .
C6B N2B C3B C4B 174.9(6) . .
C1B C2B C3B N2B -176.1(5) . .
C1B C2B C3B C4B 2.6(8) . .
C2 C3 C4 C5 2.0(9) . .
N2A C3A C4A C5A 179.5(6) . .
C2A C3A C4A C5A 0.4(8) . .
N2B C3B C4B C5B 177.7(6) . .
C2B C3B C4B C5B -1.0(9) . .
C3 C4 C5 N6 -1.3(8) . .
C3 C4 C5 C6 179.6(5) . .
C1A N1A C5A C4A 2.8(8) . .
Ru1 N1A C5A C4A 179.0(5) . .
C3A C4A C5A N1A -1.8(9) . .
C1B N1B C5B C4B -0.1(8) . .
Ru1 N1B C5B C4B -179.4(4) . .
C3B C4B C5B N1B -0.4(9) . .
C2 C1 N6 C5 -0.3(8) . .
C2 C1 N6 Ru1 178.0(4) . .
C4 C5 N6 C1 0.4(8) . .
C6 C5 N6 C1 179.6(5) . .
C4 C5 N6 Ru1 -178.1(4) . .
C6 C5 N6 Ru1 1.1(6) . .
N2 Ru1 N6 C1 -178.3(5) . .
N3 Ru1 N6 C1 -175.2(5) . .
N1A Ru1 N6 C1 -84.5(5) . .
O1 Ru1 N6 C1 2.8(5) . .
N1B Ru1 N6 C1 89.2(5) . .
N2 Ru1 N6 C5 0.1(4) . .
N3 Ru1 N6 C5 3.2(7) . .
N1A Ru1 N6 C5 93.9(4) . .
O1 Ru1 N6 C5 -178.8(3) . .
N1B Ru1 N6 C5 -92.4(4) . .
C10 N2 C6 C7 2.5(8) . .
Ru1 N2 C6 C7 -175.7(4) . .
C10 N2 C6 C5 -179.5(5) . .
Ru1 N2 C6 C5 2.3(6) . .
C4 C5 C6 N2 177.0(5) . .
N6 C5 C6 N2 -2.2(7) . .
C4 C5 C6 C7 -5.1(9) . .
N6 C5 C6 C7 175.7(5) . .
N2 C6 C7 C8 -0.4(9) . .
C5 C6 C7 C8 -178.2(5) . .
C6 C7 C8 C9 -1.4(9) . .
C7 C8 C9 C10 1.3(8) . .
C6 N2 C10 C9 -2.6(8) . .
Ru1 N2 C10 C9 175.6(4) . .
C6 N2 C10 C11 178.9(5) . .
Ru1 N2 C10 C11 -2.9(6) . .
C8 C9 C10 N2 0.7(8) . .
C8 C9 C10 C11 178.9(5) . .
N3 N3 C11 C12 -0.7(6) 7_556 .
Ru1 N3 C11 C12 174.0(2) . .
N3 N3 C11 C10 -176.6(5) 7_556 .
Ru1 N3 C11 C10 -1.9(6) . .
N2 C10 C11 N3 3.0(7) . .
C9 C10 C11 N3 -175.3(5) . .
N2 C10 C11 C12 -171.1(5) . .
C9 C10 C11 C12 10.5(10) . .
N3 C11 C12 C11 0.3(2) . 7_556
C10 C11 C12 C11 174.6(8) . 7_556
C3W O1W C1W C2W -169.9(10) . .
C1W O1W C3W C4W 136.9(6) . .
