#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:03:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179522 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/19/4341996.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_4341996
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            'C84 H66 F36 N18 O3 P6 Ru4'
_chemical_formula_weight         2649.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 101.484(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.078(2)
_cell_length_b                   19.058(2)
_cell_length_c                   28.627(3)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.85
_cell_measurement_theta_min      2.22
_cell_volume                     10734.7(19)
_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 0.994
_diffrn_measured_fraction_theta_max 0.950
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            50782
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.24
_diffrn_reflns_theta_min         1.49
_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    0.758
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.8046
_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            Black
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
In order to avoid highly disordered acetonitrile molecules the program Squeeze
was used. In total 6 diferent positions with disordered acetonitrile molecules
were localized in the inital structure model.
Squeeze integrated on Platon: A.L.Speek (200)) Acta Cryst. D65, 148-155.
;
_refine_diff_density_max         1.893
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         19621
_refine_ls_number_restraints     846
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0928P)²+7.1605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                13046
_reflns_number_total             19621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502603e_si_002.cif
_cod_data_source_block           S04_s25oct12_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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        10735(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4341996
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.783359(14) 0.778953(14) 0.447411(9) 0.01840(6) Uani 1 1 d . . .
Ru2 Ru 0.836549(14) 0.825871(14) 0.334590(10) 0.01897(6) Uani 1 1 d . . .
N4 N 0.91882(16) 0.75820(16) 0.35306(11) 0.0230(6) Uani 1 1 d . A .
N5 N 0.79481(17) 0.73698(17) 0.30903(11) 0.0253(6) Uani 1 1 d . A .
N6 N 0.73979(16) 0.86072(17) 0.30444(12) 0.0260(6) Uani 1 1 d . A .
N7 N 0.87662(15) 0.92450(16) 0.35456(11) 0.0221(6) Uani 1 1 d . A .
N8 N 0.86930(15) 0.85745(16) 0.27353(10) 0.0206(6) Uani 1 1 d . A .
O1 O 0.81318(12) 0.80952(13) 0.39419(9) 0.0218(5) Uani 1 1 d . A .
O2 O 0.7500 0.7500 0.5000 0.0232(7) Uani 1 2 d S . .
N1 N 0.87946(17) 0.79580(18) 0.48892(12) 0.0234(6) Uani 0.898(2) 1 d PDU A 1
N2 N 0.82148(17) 0.68545(17) 0.44423(15) 0.0206(6) Uani 0.898(2) 1 d PDU A 1
N3 N 0.70008(17) 0.72842(17) 0.40493(15) 0.0213(6) Uani 0.898(2) 1 d PDU A 1
C1 C 0.9047(2) 0.8553(2) 0.50920(16) 0.0272(8) Uani 0.898(2) 1 d PDU A 1
H1 H 0.8762 0.8955 0.5064 0.033 Uiso 0.898(2) 1 calc PR A 1
C2 C 0.9695(2) 0.8607(3) 0.53377(19) 0.0336(9) Uani 0.898(2) 1 d PDU A 1
H2 H 0.9854 0.9030 0.5498 0.040 Uiso 0.898(2) 1 calc PR A 1
C3 C 1.0130(3) 0.8020(3) 0.5351(2) 0.0406(11) Uani 0.898(2) 1 d PDU A 1
H3 H 1.0597 0.8056 0.5497 0.049 Uiso 0.898(2) 1 calc PR A 1
C4 C 0.9868(2) 0.7397(3) 0.51512(18) 0.0349(9) Uani 0.898(2) 1 d PDU A 1
H4 H 1.0144 0.6988 0.5174 0.042 Uiso 0.898(2) 1 calc PR A 1
C5 C 0.9196(2) 0.7379(2) 0.49162(15) 0.0253(7) Uani 0.898(2) 1 d PDU A 1
C6 C 0.8859(2) 0.6740(2) 0.46817(16) 0.0242(7) Uani 0.898(2) 1 d PDU A 1
C7 C 0.9138(2) 0.6067(2) 0.46916(17) 0.0298(8) Uani 0.898(2) 1 d PDU A 1
H7 H 0.9591 0.5977 0.4853 0.036 Uiso 0.898(2) 1 calc PR A 1
C8 C 0.8730(2) 0.5532(2) 0.44571(18) 0.0323(9) Uani 0.898(2) 1 d PDU A 1
H8 H 0.8905 0.5068 0.4462 0.039 Uiso 0.898(2) 1 calc PR A 1
C9 C 0.8072(2) 0.5664(2) 0.4217(2) 0.0295(8) Uani 0.898(2) 1 d PDU A 1
H9 H 0.7799 0.5299 0.4054 0.035 Uiso 0.898(2) 1 calc PR A 1
C10 C 0.7818(2) 0.6342(2) 0.4220(2) 0.0228(7) Uani 0.898(2) 1 d PDU A 1
C11 C 0.7128(2) 0.6581(2) 0.3997(2) 0.0227(7) Uani 0.898(2) 1 d PDU A 1
C12 C 0.6614(2) 0.6140(2) 0.3759(2) 0.0300(9) Uani 0.898(2) 1 d PDU A 1
H12 H 0.6699 0.5654 0.3725 0.036 Uiso 0.898(2) 1 calc PR A 1
C13 C 0.5989(2) 0.6418(2) 0.35757(19) 0.0328(9) Uani 0.898(2) 1 d PDU A 1
H13 H 0.5636 0.6123 0.3415 0.039 Uiso 0.898(2) 1 calc PR A 1
C14 C 0.5869(2) 0.7129(2) 0.36226(17) 0.0308(8) Uani 0.898(2) 1 d PDU A 1
H14 H 0.5437 0.7326 0.3493 0.037 Uiso 0.898(2) 1 calc PR A 1
C15 C 0.6395(2) 0.7546(2) 0.38640(15) 0.0253(8) Uani 0.898(2) 1 d PDU A 1
H15 H 0.6317 0.8034 0.3897 0.030 Uiso 0.898(2) 1 calc PR A 1
N1' N 0.7241(7) 0.8587(5) 0.4434(9) 0.027(2) Uani 0.102(2) 1 d PDU A 2
N2' N 0.7126(6) 0.7298(5) 0.4118(12) 0.027(2) Uani 0.102(2) 1 d PDU A 2
N3' N 0.8309(6) 0.6741(6) 0.4456(13) 0.027(3) Uani 0.102(2) 1 d PDU A 2
C1' C 0.7364(8) 0.9240(7) 0.4589(12) 0.029(3) Uani 0.102(2) 1 d PDU A 2
H1' H 0.7811 0.9366 0.4743 0.034 Uiso 0.102(2) 1 calc PR A 2
C2' C 0.6865(9) 0.9731(8) 0.4532(10) 0.030(3) Uani 0.102(2) 1 d PDU A 2
H2' H 0.6922 1.0153 0.4712 0.036 Uiso 0.102(2) 1 calc PR A 2
C3' C 0.6258(10) 0.9601(7) 0.4196(10) 0.031(3) Uani 0.102(2) 1 d PDU A 2
H3' H 0.5932 0.9963 0.4109 0.037 Uiso 0.102(2) 1 d PR A 2
C4' C 0.6154(9) 0.8944(7) 0.3994(10) 0.030(3) Uani 0.102(2) 1 d PDU A 2
H4' H 0.5768 0.8852 0.3750 0.037 Uiso 0.102(2) 1 d PRD A 2
C5' C 0.6634(8) 0.8428(5) 0.4148(10) 0.029(2) Uani 0.102(2) 1 d PDU A 2
C6' C 0.6549(6) 0.7682(6) 0.3995(11) 0.029(2) Uani 0.102(2) 1 d PDU A 2
C7' C 0.5968(7) 0.7373(7) 0.3723(11) 0.029(3) Uani 0.102(2) 1 d PDU A 2
H7' H 0.5567 0.7639 0.3615 0.035 Uiso 0.102(2) 1 calc PRD A 2
C8' C 0.5996(8) 0.6662(7) 0.3614(12) 0.030(3) Uani 0.102(2) 1 d PDU A 2
H8' H 0.5614 0.6445 0.3417 0.036 Uiso 0.102(2) 1 calc PR A 2
C9' C 0.6571(9) 0.6267(7) 0.3789(17) 0.029(3) Uani 0.102(2) 1 d PDU A 2
H9' H 0.6569 0.5773 0.3748 0.035 Uiso 0.102(2) 1 calc PR A 2
C10' C 0.7151(8) 0.6611(6) 0.4024(16) 0.028(2) Uani 0.102(2) 1 d PDU A 2
C11' C 0.7806(8) 0.6284(6) 0.4246(16) 0.028(2) Uani 0.102(2) 1 d PDU A 2
C12' C 0.7958(8) 0.5574(6) 0.4200(17) 0.028(3) Uani 0.102(2) 1 d PDU A 2
H12' H 0.7612 0.5250 0.4069 0.034 Uiso 0.102(2) 1 calc PR A 2
C13' C 0.8616(8) 0.5356(8) 0.4347(13) 0.030(3) Uani 0.102(2) 1 d PDU A 2
H13' H 0.8750 0.4906 0.4258 0.036 Uiso 0.102(2) 1 calc PR A 2
C14' C 0.9087(8) 0.5793(8) 0.4627(12) 0.029(3) Uani 0.102(2) 1 d PDU A 2
H14' H 0.9520 0.5622 0.4779 0.035 Uiso 0.102(2) 1 calc PR A 2
C15' C 0.8905(9) 0.6490(8) 0.4677(12) 0.028(3) Uani 0.102(2) 1 d PDU A 2
H15' H 0.9215 0.6793 0.4875 0.033 Uiso 0.102(2) 1 calc PR A 2
C16 C 0.9818(2) 0.7741(2) 0.37601(14) 0.0273(7) Uani 1 1 d . . .
H16 H 0.9932 0.8219 0.3829 0.033 Uiso 1 1 calc R A .
C17 C 1.0309(2) 0.7233(2) 0.39007(17) 0.0352(9) Uani 1 1 d . A .
H17 H 1.0753 0.7358 0.4063 0.042 Uiso 1 1 calc R . .
C18 C 1.0140(2) 0.6538(2) 0.37995(18) 0.0389(10) Uani 1 1 d . . .
H18 H 1.0470 0.6180 0.3890 0.047 Uiso 1 1 calc R A .
C19 C 0.9494(2) 0.6367(2) 0.35683(16) 0.0339(9) Uani 1 1 d . A .
H19 H 0.9371 0.5890 0.3505 0.041 Uiso 1 1 calc R . .
C20 C 0.9022(2) 0.68962(19) 0.34280(14) 0.0260(7) Uani 1 1 d . . .
C21 C 0.8317(2) 0.67780(19) 0.31677(14) 0.0270(7) Uani 1 1 d . A .
C22 C 0.8009(3) 0.6136(2) 0.29983(16) 0.0363(9) Uani 1 1 d . . .
H22 H 0.8255 0.5708 0.3052 0.044 Uiso 1 1 calc R A .
C23 C 0.7342(3) 0.6145(3) 0.27530(17) 0.0436(11) Uani 1 1 d . A .
H23 H 0.7128 0.5718 0.2636 0.052 Uiso 1 1 calc R . .
C24 C 0.6986(3) 0.6758(3) 0.26763(17) 0.0405(11) Uani 1 1 d . . .
H24 H 0.6531 0.6756 0.2502 0.049 Uiso 1 1 calc R A .
C25 C 0.7291(2) 0.7386(2) 0.28534(14) 0.0281(8) Uani 1 1 d . A .
C26 C 0.6986(2) 0.8092(2) 0.28214(14) 0.0299(8) Uani 1 1 d . . .
C27 C 0.6320(2) 0.8237(3) 0.25959(17) 0.0420(11) Uani 1 1 d . A .
H27 H 0.6037 0.7875 0.2436 0.050 Uiso 1 1 calc R . .
C28 C 0.6077(2) 0.8903(3) 0.2607(2) 0.0508(14) Uani 1 1 d . . .
H28 H 0.5623 0.9007 0.2455 0.061 Uiso 1 1 calc R A .
C29 C 0.6494(2) 0.9433(3) 0.28399(19) 0.0459(12) Uani 1 1 d . A .
H29 H 0.6330 0.9898 0.2853 0.055 Uiso 1 1 calc R . .
C30 C 0.7152(2) 0.9261(2) 0.30505(15) 0.0319(8) Uani 1 1 d . . .
H30 H 0.7442 0.9619 0.3206 0.038 Uiso 1 1 calc R A .
C31 C 0.8752(2) 0.9567(2) 0.39594(14) 0.0287(8) Uani 1 1 d . . .
H31 H 0.8623 0.9304 0.4209 0.034 Uiso 1 1 calc R A .
C32 C 0.8917(2) 1.0263(2) 0.40375(15) 0.0332(9) Uani 1 1 d . A .
H32 H 0.8902 1.0475 0.4336 0.040 Uiso 1 1 calc R . .
C33 C 0.9105(2) 1.0652(2) 0.36733(16) 0.0349(9) Uani 1 1 d . . .
H33 H 0.9212 1.1136 0.3717 0.042 Uiso 1 1 calc R A .
C34 C 0.9134(2) 1.0327(2) 0.32501(14) 0.0283(8) Uani 1 1 d . A .
H34 H 0.9272 1.0580 0.3000 0.034 Uiso 1 1 calc R . .
C35 C 0.89587(17) 0.96249(18) 0.31925(13) 0.0214(6) Uani 1 1 d . . .
C36 C 0.89434(17) 0.92391(18) 0.27453(13) 0.0216(6) Uani 1 1 d . A .
C37 C 0.9160(2) 0.9517(2) 0.23518(14) 0.0293(8) Uani 1 1 d . . .
H37 H 0.9323 0.9986 0.2358 0.035 Uiso 1 1 calc R A .
C38 C 0.9137(2) 0.9106(3) 0.19525(15) 0.0349(9) Uani 1 1 d . A .
H38 H 0.9292 0.9286 0.1684 0.042 Uiso 1 1 calc R . .
C39 C 0.8886(2) 0.8427(2) 0.19465(15) 0.0319(8) Uani 1 1 d . . .
H39 H 0.8864 0.8139 0.1673 0.038 Uiso 1 1 calc R A .
C40 C 0.8670(2) 0.8179(2) 0.23421(14) 0.0274(8) Uani 1 1 d . A .
H40 H 0.8499 0.7714 0.2338 0.033 Uiso 1 1 calc R . .
N9 N 0.73930(16) 0.88092(17) 0.45262(12) 0.0185(6) Uani 0.887(5) 1 d PDU A 1
C41 C 0.7178(3) 0.9336(2) 0.4515(2) 0.0336(10) Uani 0.887(5) 1 d PDU A 1
C42 C 0.6914(3) 1.0046(3) 0.4523(3) 0.0506(15) Uani 0.887(5) 1 d PDU A 1
H42A H 0.6424 1.0027 0.4518 0.076 Uiso 0.887(5) 1 calc PR A 1
H42B H 0.6994 1.0304 0.4243 0.076 Uiso 0.887(5) 1 calc PR A 1
H42C H 0.7145 1.0285 0.4813 0.076 Uiso 0.887(5) 1 calc PR A 1
N9' N 0.8632(7) 0.8335(15) 0.5005(10) 0.0234(6) Uani 0.113(5) 1 d PDU A 2
C41' C 0.9189(7) 0.8322(19) 0.5069(12) 0.0272(8) Uani 0.113(5) 1 d PDU A 2
C42' C 0.9898(9) 0.846(2) 0.5285(16) 0.0336(9) Uani 0.113(5) 1 d PDU A 2
H42D H 1.0093 0.8051 0.5468 0.050 Uiso 0.113(5) 1 calc PR A 2
H42E H 0.9923 0.8868 0.5497 0.050 Uiso 0.113(5) 1 calc PR A 2
H42F H 1.0153 0.8560 0.5034 0.050 Uiso 0.113(5) 1 calc PR A 2
P1A P 0.50335(8) 0.92896(8) 0.38086(6) 0.0451(4) Uani 0.898(2) 1 d PDU A 1
F1A F 0.5719(2) 0.8969(2) 0.4106(2) 0.0899(16) Uani 0.898(2) 1 d PDU A 1
F2A F 0.5401(3) 0.9769(3) 0.3494(2) 0.1125(18) Uani 0.898(2) 1 d PDU A 1
F3A F 0.4322(2) 0.9612(2) 0.35299(18) 0.0754(13) Uani 0.898(2) 1 d PDU A 1
F4A F 0.4649(3) 0.8861(3) 0.4149(2) 0.1171(19) Uani 0.898(2) 1 d PDU A 1
F5A F 0.4971(3) 0.8679(3) 0.3433(2) 0.1110(19) Uani 0.898(2) 1 d PDU A 1
F6A F 0.5121(2) 0.9931(2) 0.41780(15) 0.0669(11) Uani 0.898(2) 1 d PDU A 1
P1A' P 0.4314(7) 0.9470(7) 0.3663(5) 0.080(3) Uani 0.102(2) 1 d PDU A 2
F1A' F 0.4824(12) 0.9653(15) 0.4147(7) 0.088(4) Uani 0.102(2) 1 d PDU A 2
F2A' F 0.4808(11) 0.9708(14) 0.3331(8) 0.083(4) Uani 0.102(2) 1 d PDU A 2
F3A' F 0.3755(11) 0.9306(15) 0.3187(7) 0.094(5) Uani 0.102(2) 1 d PDU A 2
F4A' F 0.3777(12) 0.9274(15) 0.3979(9) 0.099(5) Uani 0.102(2) 1 d PDU A 2
F5A' F 0.4578(14) 0.8693(9) 0.3661(10) 0.085(4) Uani 0.102(2) 1 d PDU A 2
F6A' F 0.4061(14) 1.0269(9) 0.3648(10) 0.095(5) Uani 0.102(2) 1 d PDU A 2
P1B P 0.78055(8) 0.65057(9) 0.14812(7) 0.0628(5) Uani 1 1 d . . .
F1B F 0.8094(3) 0.7193(3) 0.12750(17) 0.1047(17) Uani 1 1 d . . .
F2B F 0.8308(3) 0.6612(3) 0.19883(19) 0.1010(16) Uani 1 1 d . . .
F3B F 0.7518(2) 0.5824(2) 0.1694(2) 0.0947(16) Uani 1 1 d . . .
F4B F 0.7304(2) 0.6395(3) 0.09942(18) 0.0957(15) Uani 1 1 d . . .
F5B F 0.8371(3) 0.6043(4) 0.1329(3) 0.159(3) Uani 1 1 d . . .
F6B F 0.7277(3) 0.6968(2) 0.16750(18) 0.1009(16) Uani 1 1 d . . .
P1C P 0.37145(14) 0.43831(16) 0.05182(9) 0.0431(7) Uani 0.646(5) 1 d PDU B 1
F1C F 0.4204(3) 0.4870(3) 0.0901(2) 0.0591(15) Uani 0.646(5) 1 d PDU B 1
F2C F 0.4039(4) 0.3719(4) 0.0794(3) 0.098(2) Uani 0.646(5) 1 d PDU B 1
F3C F 0.3273(5) 0.3924(4) 0.0139(3) 0.111(2) Uani 0.646(5) 1 d PDU B 1
F4C F 0.3285(3) 0.5052(3) 0.0312(2) 0.0699(16) Uani 0.646(5) 1 d PDU B 1
F5C F 0.3213(3) 0.4360(4) 0.0875(2) 0.0856(18) Uani 0.646(5) 1 d PDU B 1
F6C F 0.4228(4) 0.4604(6) 0.0175(2) 0.108(2) Uani 0.646(5) 1 d PDU B 1
P1C' P 0.3832(4) 0.4308(3) 0.0500(2) 0.0863(18) Uani 0.354(5) 1 d PDU B 2
F1C' F 0.4115(8) 0.4849(7) 0.0920(4) 0.116(3) Uani 0.354(5) 1 d PDU B 2
F2C' F 0.4576(5) 0.4011(7) 0.0533(5) 0.109(3) Uani 0.354(5) 1 d PDU B 2
F3C' F 0.3624(8) 0.3826(5) 0.0063(3) 0.091(3) Uani 0.354(5) 1 d PDU B 2
F4C' F 0.3084(6) 0.4509(8) 0.0551(5) 0.122(3) Uani 0.354(5) 1 d PDU B 2
F5C' F 0.3748(8) 0.3718(6) 0.0863(4) 0.101(3) Uani 0.354(5) 1 d PDU B 2
F6C' F 0.3755(9) 0.4960(5) 0.0145(4) 0.112(3) Uani 0.354(5) 1 d PDU B 2
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
N2' Ru1 O1 92.6(12) .
N2' Ru1 O2 86.2(12) .
O1 Ru1 O2 177.65(8) .
N2' Ru1 N1' 88.2(4) .
O1 Ru1 N1' 90.0(8) .
O2 Ru1 N1' 87.9(8) .
N2' Ru1 N2 77.0(3) .
O1 Ru1 N2 93.17(15) .
O2 Ru1 N2 88.54(13) .
N1' Ru1 N2 165.0(3) .
N2' Ru1 N1 157.7(3) .
O1 Ru1 N1 90.37(12) .
O2 Ru1 N1 91.50(9) .
N1' Ru1 N1 113.9(4) .
N2 Ru1 N1 80.77(14) .
N2' Ru1 N3 3.4(6) .
O1 Ru1 N3 91.07(14) .
O2 Ru1 N3 87.64(12) .
N1' Ru1 N3 85.2(3) .
N2 Ru1 N3 80.10(13) .
N1 Ru1 N3 160.86(13) .
N2' Ru1 N9 102.5(3) .
O1 Ru1 N9 88.71(12) .
O2 Ru1 N9 89.57(9) .
N1' Ru1 N9 14.3(3) .
N2 Ru1 N9 178.07(15) .
N1 Ru1 N9 99.69(13) .
N3 Ru1 N9 99.42(13) .
N2' Ru1 N3' 79.4(4) .
O1 Ru1 N3' 93.0(10) .
O2 Ru1 N3' 88.7(10) .
N1' Ru1 N3' 167.4(5) .
N2 Ru1 N3' 2.4(4) .
N1 Ru1 N3' 78.3(3) .
N3 Ru1 N3' 82.5(4) .
N9 Ru1 N3' 177.4(9) .
N2' Ru1 N9' 171.1(14) .
O1 Ru1 N9' 96.3(7) .
O2 Ru1 N9' 84.9(7) .
N1' Ru1 N9' 91.4(7) .
N2 Ru1 N9' 102.8(7) .
N1 Ru1 N9' 23.2(6) .
N3 Ru1 N9' 171.9(6) .
N9 Ru1 N9' 77.4(6) .
N3' Ru1 N9' 100.4(8) .
O1 Ru2 N5 91.72(12) .
O1 Ru2 N6 92.77(12) .
N5 Ru2 N6 80.00(14) .
O1 Ru2 N8 171.41(11) .
N5 Ru2 N8 96.86(12) .
N6 Ru2 N8 89.10(12) .
O1 Ru2 N4 89.75(12) .
N5 Ru2 N4 79.53(13) .
N6 Ru2 N4 159.44(13) .
N8 Ru2 N4 91.44(12) .
O1 Ru2 N7 93.04(11) .
N5 Ru2 N7 173.91(13) .
N6 Ru2 N7 95.98(13) .
N8 Ru2 N7 78.42(12) .
N4 Ru2 N7 104.27(12) .
C16 N4 C20 119.2(3) .
C16 N4 Ru2 127.5(3) .
C20 N4 Ru2 113.0(3) .
C21 N5 C25 123.4(3) .
C21 N5 Ru2 118.8(3) .
C25 N5 Ru2 117.8(3) .
C30 N6 C26 119.0(4) .
C30 N6 Ru2 127.6(3) .
C26 N6 Ru2 113.4(3) .
C31 N7 C35 118.2(3) .
C31 N7 Ru2 125.6(3) .
C35 N7 Ru2 115.4(2) .
C40 N8 C36 119.2(3) .
C40 N8 Ru2 125.3(3) .
C36 N8 Ru2 115.5(2) .
Ru1 O1 Ru2 169.67(15) .
Ru1 O2 Ru1 180.0 7_666
C1 N1 C5 119.9(4) .
C1 N1 Ru1 127.7(3) .
C5 N1 Ru1 112.3(3) .
C10 N2 C6 122.7(3) .
C10 N2 Ru1 119.2(3) .
C6 N2 Ru1 117.9(3) .
C15 N3 C11 119.9(3) .
C15 N3 Ru1 128.5(3) .
C11 N3 Ru1 111.5(3) .
N1 C1 C2 122.4(4) .
C1 C2 C3 118.5(4) .
C4 C3 C2 119.2(4) .
C3 C4 C5 118.6(4) .
N1 C5 C4 121.2(4) .
N1 C5 C6 115.3(3) .
C4 C5 C6 123.5(4) .
N2 C6 C7 119.7(4) .
N2 C6 C5 113.5(3) .
C7 C6 C5 126.8(4) .
C8 C7 C6 117.8(4) .
C9 C8 C7 121.1(4) .
C8 C9 C10 118.8(4) .
N2 C10 C9 119.9(4) .
N2 C10 C11 113.4(4) .
C9 C10 C11 126.7(4) .
N3 C11 C12 120.2(4) .
N3 C11 C10 115.6(4) .
C12 C11 C10 124.2(4) .
C13 C12 C11 119.1(4) .
C12 C13 C14 120.4(4) .
C13 C14 C15 118.5(4) .
N3 C15 C14 122.0(4) .
C1' N1' C5' 119.7(7) .
C1' N1' Ru1 130.5(7) .
C5' N1' Ru1 109.3(6) .
C10' N2' C6' 122.7(6) .
C10' N2' Ru1 123.7(6) .
C6' N2' Ru1 113.3(6) .
C15' N3' C11' 119.5(8) .
C15' N3' Ru1 131.7(10) .
C11' N3' Ru1 107.3(5) .
N1' C1' C2' 121.5(8) .
C1' C2' C3' 118.4(8) .
C4' C3' C2' 118.8(7) .
C3' C4' C5' 118.3(8) .
N1' C5' C4' 121.1(7) .
N1' C5' C6' 115.3(6) .
C4' C5' C6' 123.6(7) .
N2' C6' C7' 119.4(7) .
N2' C6' C5' 113.4(6) .
C7' C6' C5' 127.0(7) .
C8' C7' C6' 118.0(7) .
C9' C8' C7' 120.9(8) .
C8' C9' C10' 118.5(7) .
N2' C10' C9' 119.7(7) .
N2' C10' C11' 113.1(7) .
C9' C10' C11' 126.7(7) .
N3' C11' C12' 119.8(7) .
N3' C11' C10' 115.6(7) .
C12' C11' C10' 124.1(9) .
C13' C12' C11' 118.7(7) .
C12' C13' C14' 120.0(9) .
C13' C14' C15' 118.0(8) .
N3' C15' C14' 121.7(8) .
N4 C16 C17 122.2(4) .
C18 C17 C16 118.5(4) .
C19 C18 C17 119.9(4) .
C18 C19 C20 119.5(4) .
N4 C20 C19 120.7(4) .
N4 C20 C21 114.9(3) .
C19 C20 C21 124.4(4) .
N5 C21 C22 118.8(4) .
N5 C21 C20 113.3(3) .
C22 C21 C20 127.9(4) .
C23 C22 C21 118.5(4) .
C24 C23 C22 121.0(4) .
C23 C24 C25 120.0(4) .
N5 C25 C24 118.4(4) .
N5 C25 C26 113.7(3) .
C24 C25 C26 127.9(4) .
N6 C26 C27 121.0(4) .
N6 C26 C25 115.1(3) .
C27 C26 C25 124.0(4) .
C28 C27 C26 119.2(5) .
C27 C28 C29 120.2(4) .
C30 C29 C28 118.0(5) .
N6 C30 C29 122.6(4) .
N7 C31 C32 122.6(4) .
C31 C32 C33 119.0(4) .
C34 C33 C32 119.0(4) .
C33 C34 C35 119.2(4) .
N7 C35 C34 121.9(3) .
N7 C35 C36 114.9(3) .
C34 C35 C36 123.2(3) .
N8 C36 C37 120.7(3) .
N8 C36 C35 115.3(3) .
C37 C36 C35 124.0(3) .
C38 C37 C36 119.4(4) .
C37 C38 C39 119.5(4) .
C40 C39 C38 118.9(4) .
N8 C40 C39 122.2(4) .
C41 N9 Ru1 174.0(4) .
N9 C41 C42 177.1(6) .
C41' N9' Ru1 132(2) .
N9' C41' C42' 160(3) .
F2A P1A F5A 91.2(4) .
F2A P1A F4A 175.3(4) .
F5A P1A F4A 93.3(4) .
F2A P1A F1A 94.4(3) .
F5A P1A F1A 91.5(3) .
F4A P1A F1A 87.0(3) .
F2A P1A F6A 86.1(3) .
F5A P1A F6A 177.3(4) .
F4A P1A F6A 89.4(3) .
F1A P1A F6A 88.2(2) .
F2A P1A F3A 88.0(3) .
F5A P1A F3A 90.1(3) .
F4A P1A F3A 90.5(3) .
F1A P1A F3A 177.1(3) .
F6A P1A F3A 90.3(2) .
F2A' P1A' F5A' 90.9(10) .
F2A' P1A' F4A' 175.7(11) .
F5A' P1A' F4A' 92.8(10) .
F2A' P1A' F1A' 95.1(10) .
F5A' P1A' F1A' 92.9(10) .
F4A' P1A' F1A' 87.0(9) .
F2A' P1A' F6A' 86.8(9) .
F5A' P1A' F6A' 177.6(12) .
F4A' P1A' F6A' 89.5(10) .
F1A' P1A' F6A' 87.8(9) .
F2A' P1A' F3A' 87.7(9) .
F5A' P1A' F3A' 89.6(10) .
F4A' P1A' F3A' 90.0(10) .
F1A' P1A' F3A' 176.2(11) .
F6A' P1A' F3A' 89.9(9) .
F4B P1B F6B 91.7(3) .
F4B P1B F5B 92.9(3) .
F6B P1B F5B 175.3(4) .
F4B P1B F3B 90.7(3) .
F6B P1B F3B 90.0(3) .
F5B P1B F3B 89.1(4) .
F4B P1B F1B 89.9(3) .
F6B P1B F1B 89.4(3) .
F5B P1B F1B 91.4(4) .
F3B P1B F1B 179.2(3) .
F4B P1B F2B 178.6(3) .
F6B P1B F2B 87.5(3) .
F5B P1B F2B 87.9(3) .
F3B P1B F2B 88.1(3) .
F1B P1B F2B 91.3(3) .
F3C P1C F2C 91.1(4) .
F3C P1C F5C 95.2(5) .
F2C P1C F5C 84.6(5) .
F3C P1C F4C 90.0(4) .
F2C P1C F4C 168.5(5) .
F5C P1C F4C 83.9(4) .
F3C P1C F1C 177.3(5) .
F2C P1C F1C 89.2(4) .
F5C P1C F1C 87.5(4) .
F4C P1C F1C 90.2(3) .
F3C P1C F6C 93.8(5) .
F2C P1C F6C 105.4(5) .
F5C P1C F6C 166.4(5) .
F4C P1C F6C 86.0(4) .
F1C P1C F6C 83.5(4) .
F3C' P1C' F5C' 93.7(7) .
F3C' P1C' F2C' 86.3(7) .
F5C' P1C' F2C' 85.9(7) .
F3C' P1C' F4C' 96.3(7) .
F5C' P1C' F4C' 83.4(7) .
F2C' P1C' F4C' 169.1(8) .
F3C' P1C' F6C' 88.3(6) .
F5C' P1C' F6C' 167.3(9) .
F2C' P1C' F6C' 106.7(9) .
F4C' P1C' F6C' 84.0(8) .
F3C' P1C' F1C' 172.9(9) .
F5C' P1C' F1C' 91.9(7) .
F2C' P1C' F1C' 89.8(7) .
F4C' P1C' F1C' 88.6(7) .
F6C' P1C' F1C' 87.2(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2' 1.833(11) .
Ru1 O1 1.839(2) .
Ru1 O2 1.8496(3) .
Ru1 N1' 1.920(9) .
Ru1 N2 1.949(3) .
Ru1 N1 2.080(3) .
Ru1 N3 2.096(3) .
Ru1 N9 2.153(3) .
Ru1 N3' 2.220(9) .
Ru1 N9' 2.23(2) .
Ru2 O1 1.883(2) .
Ru2 N5 1.965(3) .
Ru2 N6 2.072(3) .
Ru2 N8 2.075(3) .
Ru2 N4 2.079(3) .
Ru2 N7 2.079(3) .
N4 C16 1.339(5) .
N4 C20 1.366(5) .
N5 C21 1.343(5) .
N5 C25 1.358(5) .
N6 C30 1.342(5) .
N6 C26 1.359(5) .
N7 C31 1.339(5) .
N7 C35 1.360(5) .
N8 C40 1.347(5) .
N8 C36 1.361(5) .
O2 Ru1 1.8496(3) 7_666
N1 C1 1.327(5) .
N1 C5 1.359(5) .
N2 C10 1.339(5) .
N2 C6 1.356(5) .
N3 C15 1.324(5) .
N3 C11 1.378(5) .
C1 C2 1.354(6) .
C2 C3 1.415(7) .
C3 C4 1.375(7) .
C4 C5 1.383(6) .
C5 C6 1.488(6) .
C6 C7 1.398(6) .
C7 C8 1.394(6) .
C8 C9 1.385(6) .
C9 C10 1.388(6) .
C10 C11 1.478(5) .
C11 C12 1.397(6) .
C12 C13 1.367(6) .
C13 C14 1.387(6) .
C14 C15 1.391(6) .
N1' C1' 1.327(7) .
N1' C5' 1.360(7) .
N2' C10' 1.340(7) .
N2' C6' 1.357(7) .
N3' C15' 1.326(7) .
N3' C11' 1.379(7) .
C1' C2' 1.356(8) .
C2' C3' 1.416(9) .
C3' C4' 1.377(8) .
C4' C5' 1.384(7) .
C5' C6' 1.487(7) .
C6' C7' 1.397(7) .
C7' C8' 1.393(8) .
C8' C9' 1.386(8) .
C9' C10' 1.389(7) .
C10' C11' 1.479(7) .
C11' C12' 1.398(7) .
C12' C13' 1.368(8) .
C13' C14' 1.388(8) .
C14' C15' 1.392(8) .
C16 C17 1.384(6) .
C17 C18 1.383(7) .
C18 C19 1.372(7) .
C19 C20 1.387(6) .
C20 C21 1.480(6) .
C21 C22 1.412(5) .
C22 C23 1.384(7) .
C23 C24 1.364(8) .
C24 C25 1.393(6) .
C25 C26 1.474(6) .
C26 C27 1.392(6) .
C27 C28 1.363(8) .
C28 C29 1.394(8) .
C29 C30 1.377(6) .
C31 C32 1.374(6) .
C32 C33 1.392(6) .
C33 C34 1.372(6) .
C34 C35 1.385(5) .
C35 C36 1.471(5) .
C36 C37 1.390(5) .
C37 C38 1.379(6) .
C38 C39 1.386(6) .
C39 C40 1.375(6) .
N9 C41 1.091(6) .
C41 C42 1.455(7) .
N9' C41' 1.097(7) .
C41' C42' 1.459(9) .
P1A F2A 1.567(6) .
P1A F5A 1.572(5) .
P1A F4A 1.585(6) .
P1A F1A 1.589(4) .
P1A F6A 1.602(4) .
P1A F3A 1.613(5) .
P1A' F2A' 1.571(11) .
P1A' F5A' 1.573(10) .
P1A' F4A' 1.584(11) .
P1A' F1A' 1.589(10) .
P1A' F6A' 1.603(10) .
P1A' F3A' 1.614(10) .
P1B F4B 1.563(5) .
P1B F6B 1.563(4) .
P1B F5B 1.565(5) .
P1B F3B 1.593(5) .
P1B F1B 1.593(5) .
P1B F2B 1.607(5) .
P1C F3C 1.532(5) .
P1C F2C 1.563(6) .
P1C F5C 1.571(6) .
P1C F4C 1.587(6) .
P1C F1C 1.611(5) .
P1C F6C 1.616(7) .
P1C' F3C' 1.542(8) .
P1C' F5C' 1.560(9) .
P1C' F2C' 1.582(9) .
P1C' F4C' 1.585(9) .
P1C' F6C' 1.594(8) .
P1C' F1C' 1.600(8) .
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 N4 C16 -88.3(3) .
N5 Ru2 N4 C16 179.9(3) .
N6 Ru2 N4 C16 174.4(3) .
N8 Ru2 N4 C16 83.2(3) .
N7 Ru2 N4 C16 4.7(3) .
O1 Ru2 N4 C20 86.5(3) .
N5 Ru2 N4 C20 -5.3(3) .
N6 Ru2 N4 C20 -10.7(5) .
N8 Ru2 N4 C20 -102.0(3) .
N7 Ru2 N4 C20 179.6(2) .
O1 Ru2 N5 C21 -85.1(3) .
N6 Ru2 N5 C21 -177.7(3) .
N8 Ru2 N5 C21 94.5(3) .
N4 Ru2 N5 C21 4.3(3) .
N7 Ru2 N5 C21 133.4(11) .
O1 Ru2 N5 C25 93.2(3) .
N6 Ru2 N5 C25 0.7(3) .
N8 Ru2 N5 C25 -87.1(3) .
N4 Ru2 N5 C25 -177.4(3) .
N7 Ru2 N5 C25 -48.3(13) .
O1 Ru2 N6 C30 86.6(3) .
N5 Ru2 N6 C30 177.9(4) .
N8 Ru2 N6 C30 -85.0(3) .
N4 Ru2 N6 C30 -176.7(3) .
N7 Ru2 N6 C30 -6.7(3) .
O1 Ru2 N6 C26 -93.0(3) .
N5 Ru2 N6 C26 -1.8(3) .
N8 Ru2 N6 C26 95.3(3) .
N4 Ru2 N6 C26 3.6(5) .
N7 Ru2 N6 C26 173.6(3) .
O1 Ru2 N7 C31 -4.7(3) .
N5 Ru2 N7 C31 136.7(12) .
N6 Ru2 N7 C31 88.4(3) .
N8 Ru2 N7 C31 176.3(3) .
N4 Ru2 N7 C31 -95.2(3) .
O1 Ru2 N7 C35 -173.9(3) .
N5 Ru2 N7 C35 -32.5(13) .
N6 Ru2 N7 C35 -80.8(3) .
N8 Ru2 N7 C35 7.0(2) .
N4 Ru2 N7 C35 95.5(3) .
O1 Ru2 N8 C40 169.6(7) .
N5 Ru2 N8 C40 -7.9(3) .
N6 Ru2 N8 C40 -87.7(3) .
N4 Ru2 N8 C40 71.7(3) .
N7 Ru2 N8 C40 176.0(3) .
O1 Ru2 N8 C36 -10.8(9) .
N5 Ru2 N8 C36 171.7(3) .
N6 Ru2 N8 C36 91.8(3) .
N4 Ru2 N8 C36 -108.7(3) .
N7 Ru2 N8 C36 -4.4(2) .
N2' Ru1 O1 Ru2 -27.7(9) .
O2 Ru1 O1 Ru2 -87(2) .
N1' Ru1 O1 Ru2 -115.9(9) .
N2 Ru1 O1 Ru2 49.4(9) .
N1 Ru1 O1 Ru2 130.2(9) .
N3 Ru1 O1 Ru2 -30.7(9) .
N9 Ru1 O1 Ru2 -130.1(9) .
N3' Ru1 O1 Ru2 51.8(9) .
N9' Ru1 O1 Ru2 152.7(11) .
N5 Ru2 O1 Ru1 -1.0(9) .
N6 Ru2 O1 Ru1 79.1(9) .
N8 Ru2 O1 Ru1 -178.5(7) .
N4 Ru2 O1 Ru1 -80.5(9) .
N7 Ru2 O1 Ru1 175.2(9) .
N2' Ru1 O2 Ru1 133(26) 7_666
O1 Ru1 O2 Ru1 -167(26) 7_666
N1' Ru1 O2 Ru1 -138(26) 7_666
N2 Ru1 O2 Ru1 56(26) 7_666
N1 Ru1 O2 Ru1 -24(26) 7_666
N3 Ru1 O2 Ru1 137(26) 7_666
N9 Ru1 O2 Ru1 -124(26) 7_666
N3' Ru1 O2 Ru1 54(26) 7_666
N9' Ru1 O2 Ru1 -47(26) 7_666
N2' Ru1 N1 C1 -177(3) .
O1 Ru1 N1 C1 84.9(4) .
O2 Ru1 N1 C1 -93.7(4) .
N1' Ru1 N1 C1 -5.3(10) .
N2 Ru1 N1 C1 178.0(4) .
N3 Ru1 N1 C1 179.2(4) .
N9 Ru1 N1 C1 -3.9(4) .
N3' Ru1 N1 C1 177.9(11) .
N9' Ru1 N1 C1 -20.3(18) .
N2' Ru1 N1 C5 7(3) .
O1 Ru1 N1 C5 -90.9(3) .
O2 Ru1 N1 C5 90.5(3) .
N1' Ru1 N1 C5 179.0(9) .
N2 Ru1 N1 C5 2.3(3) .
N3 Ru1 N1 C5 3.4(6) .
N9 Ru1 N1 C5 -179.6(3) .
N3' Ru1 N1 C5 2.1(11) .
N9' Ru1 N1 C5 164.0(18) .
N2' Ru1 N2 C10 -2.7(13) .
O1 Ru1 N2 C10 -94.7(4) .
O2 Ru1 N2 C10 83.7(4) .
N1' Ru1 N2 C10 7(3) .
N1 Ru1 N2 C10 175.5(4) .
N3 Ru1 N2 C10 -4.1(4) .
N9 Ru1 N2 C10 71(4) .
N3' Ru1 N2 C10 179(100) .
N9' Ru1 N2 C10 168.2(8) .
N2' Ru1 N2 C6 -177.5(13) .
O1 Ru1 N2 C6 90.6(3) .
O2 Ru1 N2 C6 -91.1(3) .
N1' Ru1 N2 C6 -168(3) .
N1 Ru1 N2 C6 0.7(3) .
N3 Ru1 N2 C6 -178.9(4) .
N9 Ru1 N2 C6 -103(4) .
N3' Ru1 N2 C6 4(27) .
N9' Ru1 N2 C6 -6.6(8) .
N2' Ru1 N3 C15 156(20) .
O1 Ru1 N3 C15 -87.2(4) .
O2 Ru1 N3 C15 90.8(4) .
N1' Ru1 N3 C15 2.7(9) .
N2 Ru1 N3 C15 179.8(4) .
N1 Ru1 N3 C15 178.6(4) .
N9 Ru1 N3 C15 1.7(4) .
N3' Ru1 N3 C15 179.9(11) .
N9' Ru1 N3 C15 68(5) .
N2' Ru1 N3 C11 -20(20) .
O1 Ru1 N3 C11 97.1(4) .
O2 Ru1 N3 C11 -84.9(3) .
N1' Ru1 N3 C11 -173.0(9) .
N2 Ru1 N3 C11 4.0(4) .
N1 Ru1 N3 C11 2.9(7) .
N9 Ru1 N3 C11 -174.1(3) .
N3' Ru1 N3 C11 4.1(11) .
N9' Ru1 N3 C11 -108(5) .
C5 N1 C1 C2 -1.4(7) .
Ru1 N1 C1 C2 -176.9(4) .
N1 C1 C2 C3 4.2(8) .
C1 C2 C3 C4 -5.6(8) .
C2 C3 C4 C5 4.1(8) .
C1 N1 C5 C4 -0.2(6) .
Ru1 N1 C5 C4 175.9(4) .
C1 N1 C5 C6 179.3(4) .
Ru1 N1 C5 C6 -4.6(4) .
C3 C4 C5 N1 -1.3(7) .
C3 C4 C5 C6 179.3(5) .
C10 N2 C6 C7 1.6(7) .
Ru1 N2 C6 C7 176.2(3) .
C10 N2 C6 C5 -177.9(4) .
Ru1 N2 C6 C5 -3.3(5) .
N1 C5 C6 N2 5.2(6) .
C4 C5 C6 N2 -175.3(4) .
N1 C5 C6 C7 -174.2(4) .
C4 C5 C6 C7 5.2(7) .
N2 C6 C7 C8 -1.0(7) .
C5 C6 C7 C8 178.4(4) .
C6 C7 C8 C9 0.8(7) .
C7 C8 C9 C10 -1.1(8) .
C6 N2 C10 C9 -1.9(8) .
Ru1 N2 C10 C9 -176.4(4) .
C6 N2 C10 C11 177.9(4) .
Ru1 N2 C10 C11 3.3(6) .
C8 C9 C10 N2 1.6(8) .
C8 C9 C10 C11 -178.1(6) .
C15 N3 C11 C12 -1.5(8) .
Ru1 N3 C11 C12 174.7(4) .
C15 N3 C11 C10 -179.7(5) .
Ru1 N3 C11 C10 -3.5(6) .
N2 C10 C11 N3 0.4(7) .
C9 C10 C11 N3 -179.8(5) .
N2 C10 C11 C12 -177.7(5) .
C9 C10 C11 C12 2.0(9) .
N3 C11 C12 C13 0.6(9) .
C10 C11 C12 C13 178.7(5) .
C11 C12 C13 C14 0.5(8) .
C12 C13 C14 C15 -0.7(8) .
C11 N3 C15 C14 1.3(7) .
Ru1 N3 C15 C14 -174.2(4) .
C13 C14 C15 N3 -0.2(7) .
N2' Ru1 N1' C1' -176(3) .
O1 Ru1 N1' C1' -83(3) .
O2 Ru1 N1' C1' 98(3) .
N2 Ru1 N1' C1' 175(2) .
N1 Ru1 N1' C1' 7(3) .
N3 Ru1 N1' C1' -174(3) .
N9 Ru1 N1' C1' 2(2) .
N3' Ru1 N1' C1' 173(6) .
N9' Ru1 N1' C1' 13(3) .
N2' Ru1 N1' C5' -4(2) .
O1 Ru1 N1' C5' 88(2) .
O2 Ru1 N1' C5' -91(2) .
N2 Ru1 N1' C5' -14(5) .
N1 Ru1 N1' C5' 178.7(18) .
N3 Ru1 N1' C5' -3(2) .
N9 Ru1 N1' C5' 173(5) .
N3' Ru1 N1' C5' -16(7) .
N9' Ru1 N1' C5' -175(2) .
O1 Ru1 N2' C10' 96(4) .
O2 Ru1 N2' C10' -86(4) .
N1' Ru1 N2' C10' -174(4) .
N2 Ru1 N2' C10' 3(3) .
N1 Ru1 N2' C10' -1(6) .
N3 Ru1 N2' C10' 159(23) .
N9 Ru1 N2' C10' -175(3) .
N3' Ru1 N2' C10' 3(4) .
N9' Ru1 N2' C10' -87(6) .
O1 Ru1 N2' C6' -90(3) .
O2 Ru1 N2' C6' 88(3) .
N1' Ru1 N2' C6' 0(3) .
N2 Ru1 N2' C6' 177(3) .
N1 Ru1 N2' C6' 172.8(18) .
N3 Ru1 N2' C6' -27(18) .
N9 Ru1 N2' C6' -1(3) .
N3' Ru1 N2' C6' 178(3) .
N9' Ru1 N2' C6' 88(5) .
N2' Ru1 N3' C15' -173(4) .
O1 Ru1 N3' C15' 95(4) .
O2 Ru1 N3' C15' -87(4) .
N1' Ru1 N3' C15' -161(5) .
N2 Ru1 N3' C15' -172(30) .
N1 Ru1 N3' C15' 5(4) .
N3 Ru1 N3' C15' -174(4) .
N9 Ru1 N3' C15' -36(18) .
N9' Ru1 N3' C15' -2(4) .
N2' Ru1 N3' C11' -7(3) .
O1 Ru1 N3' C11' -99(3) .
O2 Ru1 N3' C11' 79(3) .
N1' Ru1 N3' C11' 4(8) .
N2 Ru1 N3' C11' -6(26) .
N1 Ru1 N3' C11' 171(3) .
N3 Ru1 N3' C11' -9(3) .
N9 Ru1 N3' C11' 129(14) .
N9' Ru1 N3' C11' 164(3) .
C5' N1' C1' C2' 10(5) .
Ru1 N1' C1' C2' -179(2) .
N1' C1' C2' C3' -17(5) .
C1' C2' C3' C4' 10(5) .
C2' C3' C4' C5' 3(5) .
C1' N1' C5' C4' 3(5) .
Ru1 N1' C5' C4' -169(2) .
C1' N1' C5' C6' -180(3) .
Ru1 N1' C5' C6' 7(3) .
C3' C4' C5' N1' -10(5) .
C3' C4' C5' C6' 174(3) .
C10' N2' C6' C7' -6(6) .
Ru1 N2' C6' C7' 180(3) .
C10' N2' C6' C5' 178(4) .
Ru1 N2' C6' C5' 4(4) .
N1' C5' C6' N2' -8(4) .
C4' C5' C6' N2' 169(3) .
N1' C5' C6' C7' 177(3) .
C4' C5' C6' C7' -7(5) .
N2' C6' C7' C8' 4(5) .
C5' C6' C7' C8' 179(3) .
C6' C7' C8' C9' 3(6) .
C7' C8' C9' C10' -8(6) .
C6' N2' C10' C9' 1(6) .
Ru1 N2' C10' C9' 174(4) .
C6' N2' C10' C11' -172(4) .
Ru1 N2' C10' C11' 1(5) .
C8' C9' C10' N2' 6(7) .
C8' C9' C10' C11' 178(4) .
C15' N3' C11' C12' -10(6) .
Ru1 N3' C11' C12' -178(4) .
C15' N3' C11' C10' 178(4) .
Ru1 N3' C11' C10' 10(5) .
N2' C10' C11' N3' -8(6) .
C9' C10' C11' N3' 179(5) .
N2' C10' C11' C12' -180(4) .
C9' C10' C11' C12' 8(7) .
N3' C11' C12' C13' -3(6) .
C10' C11' C12' C13' 168(4) .
C11' C12' C13' C14' 14(6) .
C12' C13' C14' C15' -11(5) .
C11' N3' C15' C14' 13(6) .
Ru1 N3' C15' C14' 177(3) .
C13' C14' C15' N3' -2(6) .
C20 N4 C16 C17 -0.4(6) .
Ru2 N4 C16 C17 174.2(3) .
N4 C16 C17 C18 0.0(7) .
C16 C17 C18 C19 -0.6(7) .
C17 C18 C19 C20 1.6(7) .
C16 N4 C20 C19 1.4(5) .
Ru2 N4 C20 C19 -173.9(3) .
C16 N4 C20 C21 -179.2(3) .
Ru2 N4 C20 C21 5.5(4) .
C18 C19 C20 N4 -2.0(6) .
C18 C19 C20 C21 178.6(4) .
C25 N5 C21 C22 -0.4(6) .
Ru2 N5 C21 C22 177.8(3) .
C25 N5 C21 C20 179.2(3) .
Ru2 N5 C21 C20 -2.5(4) .
N4 C20 C21 N5 -2.2(5) .
C19 C20 C21 N5 177.2(4) .
N4 C20 C21 C22 177.4(4) .
C19 C20 C21 C22 -3.2(7) .
N5 C21 C22 C23 0.9(6) .
C20 C21 C22 C23 -178.7(4) .
C21 C22 C23 C24 -0.1(7) .
C22 C23 C24 C25 -1.1(7) .
C21 N5 C25 C24 -0.8(6) .
Ru2 N5 C25 C24 -179.1(3) .
C21 N5 C25 C26 178.7(3) .
Ru2 N5 C25 C26 0.4(4) .
C23 C24 C25 N5 1.6(7) .
C23 C24 C25 C26 -177.8(4) .
C30 N6 C26 C27 0.9(6) .
Ru2 N6 C26 C27 -179.4(3) .
C30 N6 C26 C25 -177.2(3) .
Ru2 N6 C26 C25 2.5(4) .
N5 C25 C26 N6 -2.0(5) .
C24 C25 C26 N6 177.5(4) .
N5 C25 C26 C27 -180.0(4) .
C24 C25 C26 C27 -0.5(7) .
N6 C26 C27 C28 -1.1(7) .
C25 C26 C27 C28 176.8(4) .
C26 C27 C28 C29 0.3(8) .
C27 C28 C29 C30 0.7(8) .
C26 N6 C30 C29 0.2(6) .
Ru2 N6 C30 C29 -179.5(4) .
C28 C29 C30 N6 -0.9(7) .
C35 N7 C31 C32 0.7(6) .
Ru2 N7 C31 C32 -168.3(3) .
N7 C31 C32 C33 0.1(7) .
C31 C32 C33 C34 -1.3(7) .
C32 C33 C34 C35 1.6(7) .
C31 N7 C35 C34 -0.4(5) .
Ru2 N7 C35 C34 169.7(3) .
C31 N7 C35 C36 -178.4(3) .
Ru2 N7 C35 C36 -8.3(4) .
C33 C34 C35 N7 -0.8(6) .
C33 C34 C35 C36 177.1(4) .
C40 N8 C36 C37 1.4(5) .
Ru2 N8 C36 C37 -178.1(3) .
C40 N8 C36 C35 -179.0(3) .
Ru2 N8 C36 C35 1.4(4) .
N7 C35 C36 N8 4.6(5) .
C34 C35 C36 N8 -173.5(3) .
N7 C35 C36 C37 -175.9(3) .
C34 C35 C36 C37 6.1(6) .
N8 C36 C37 C38 -1.8(6) .
C35 C36 C37 C38 178.7(4) .
C36 C37 C38 C39 1.2(6) .
C37 C38 C39 C40 -0.4(7) .
C36 N8 C40 C39 -0.6(6) .
Ru2 N8 C40 C39 178.9(3) .
C38 C39 C40 N8 0.1(6) .
N2' Ru1 N9 C41 -79(4) .
O1 Ru1 N9 C41 13(4) .
O2 Ru1 N9 C41 -165(4) .
N1' Ru1 N9 C41 -82(5) .
N2 Ru1 N9 C41 -153(4) .
N1 Ru1 N9 C41 104(4) .
N3 Ru1 N9 C41 -77(4) .
N3' Ru1 N9 C41 145(15) .
N9' Ru1 N9 C41 110(4) .
Ru1 N9 C41 C42 -129(12) .
N2' Ru1 N9' C41' 127(4) .
O1 Ru1 N9' C41' -55(4) .
O2 Ru1 N9' C41' 127(4) .
N1' Ru1 N9' C41' -146(4) .
N2 Ru1 N9' C41' 39(4) .
N1 Ru1 N9' C41' 21(3) .
N3 Ru1 N9' C41' 150(4) .
N9 Ru1 N9' C41' -143(4) .
N3' Ru1 N9' C41' 39(4) .
Ru1 N9' C41' C42' -177(11) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.140 0.250 69 25 ' '
2 0.750 0.250 0.500 251 92 ' '
3 0.250 0.250 1.000 251 92 ' '
4 0.000 0.171 0.250 33 26 ' '
5 0.000 0.359 0.750 69 25 ' '
6 0.500 0.329 0.750 33 27 ' '
7 0.000 0.640 0.250 69 25 ' '
8 0.250 0.750 0.500 251 92 ' '
9 0.750 0.750 1.000 251 92 ' '
10 0.500 0.671 0.250 33 26 ' '
11 0.500 0.859 0.750 69 25 ' '
12 0.000 0.829 0.750 33 27 ' '
