#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:59:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179498 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339524.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_4339524
loop_
_publ_author_name
'Nickita, Nickita'
'Belousoff, Matthew J.'
'Bhatt, Anand I.'
'Bond, Alan M.'
'Deacon, Glen B.'
'Gasser, Gilles'
'Spiccia, Leone'
_publ_section_title
;
 Synthesis, structure, spectroscopic properties, and electrochemical
 oxidation of ruthenium(II) complexes Incorporating monocarboxylate
 bipyridine ligands.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8638
_journal_page_last               8651
_journal_paper_doi               10.1021/ic700796m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C128 H100 F42 N24 O8 P7 Ru4'
_chemical_formula_sum            'C128 H100 F42 N24 O8 P7 Ru4'
_chemical_formula_weight         3521.39
_chemical_name_common            RuBisBipyBipyCOOH
_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                 99.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   53.402(11)
_cell_length_b                   26.317(5)
_cell_length_c                   12.682(3)
_cell_measurement_reflns_used    215
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     17590(7)
_computing_cell_refinement       'DENZO (Nonius)'
_computing_data_collection       Collect(Nonius)
_computing_data_reduction        'DENZO (Nonius)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin Slice phi/omega'
_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  0.1225
_diffrn_reflns_av_sigmaI/netI    0.1472
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            62595
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.77
_diffrn_standards_decay_%        0.1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_correction_T_min  0.9028
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thin Plate'
_exptl_crystal_F_000             7036
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         15348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0733
_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)+(0.1051P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.2061
_reflns_number_gt                6627
_reflns_number_total             15348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700796m-file001.cif
_cod_data_source_block           1
_cod_original_cell_volume        17590(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339524
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
P1 P 0.20208(5) 0.48548(7) 0.40952(17) 0.0600(6) Uani 1 1 d .
F1 F 0.21123(13) 0.54130(17) 0.4270(5) 0.135(2) Uani 1 1 d .
P2 P 0.22226(5) 0.22654(7) 0.66477(16) 0.0570(6) Uani 1 1 d .
F2 F 0.17378(9) 0.50185(17) 0.4193(4) 0.0879(15) Uani 1 1 d .
F3 F 0.20715(9) 0.47600(18) 0.5331(4) 0.0905(15) Uani 1 1 d .
F4 F 0.23001(10) 0.4694(2) 0.4016(4) 0.1018(17) Uani 1 1 d .
F5 F 0.19700(11) 0.4920(3) 0.2852(4) 0.132(2) Uani 1 1 d .
F6 F 0.19261(11) 0.42911(17) 0.3939(5) 0.116(2) Uani 1 1 d .
F7 F 0.21416(9) 0.27954(13) 0.7078(3) 0.0775(14) Uani 1 1 d .
F8 F 0.22722(9) 0.20550(15) 0.7837(3) 0.0780(14) Uani 1 1 d .
F9 F 0.22987(10) 0.17241(14) 0.6230(3) 0.0834(15) Uani 1 1 d .
F10 F 0.25089(9) 0.24485(16) 0.6782(4) 0.0822(14) Uani 1 1 d .
F11 F 0.21722(11) 0.24786(16) 0.5471(3) 0.0947(17) Uani 1 1 d .
F12 F 0.19364(9) 0.20765(15) 0.6543(4) 0.0892(16) Uani 1 1 d .
F13 F 0.1088(3) 0.6524(3) 0.7459(6) 0.172(5) Uani 0.80 1 d P
F14 F 0.0765(2) 0.6627(5) 0.7734(10) 0.208(5) Uani 0.80 1 d P
F15 F 0.0734(2) 0.7166(6) 0.8335(10) 0.215(5) Uani 0.80 1 d P
F16 F 0.1057(3) 0.7376(4) 0.8985(11) 0.236(6) Uani 0.80 1 d P
F17 F 0.1301(2) 0.7025(6) 0.8284(9) 0.238(7) Uani 0.80 1 d P
F18 F 0.10493(14) 0.6590(3) 0.9149(5) 0.153(3) Uani 1 1 d .
F19 F 0.09753(19) 0.7295(3) 0.7172(7) 0.214(4) Uani 1 1 d .
F20 F -0.03016(16) 0.4348(3) 1.2268(6) 0.182(3) Uani 1 1 d .
F21 F 0.0001(2) 0.3908(3) 1.1598(5) 0.228(5) Uani 1 1 d .
Ru1A Ru 0.196133(13) 0.110212(19) 0.08008(5) 0.0487(2) Uani 1 1 d .
O1A O 0.0962(2) 0.1147(3) -0.3581(9) 0.219(6) Uani 1 1 d .
N1A N 0.16665(11) 0.1204(2) -0.0434(5) 0.0479(16) Uani 1 1 d .
C1A C 0.14805(17) 0.0853(3) -0.0795(6) 0.065(2) Uani 1 1 d .
H1A H 0.1476 0.0543 -0.0415 0.078 Uiso 1 1 calc R
O2A O 0.11231(16) 0.1941(3) -0.3635(6) 0.132(3) Uani 1 1 d .
N2A N 0.20108(12) 0.1847(2) 0.0381(5) 0.0491(16) Uani 1 1 d .
C2A C 0.13021(17) 0.0934(3) -0.1679(7) 0.074(3) Uani 1 1 d .
H2A H 0.1178 0.0684 -0.1921 0.089 Uiso 1 1 calc R
N3A N 0.22511(14) 0.1101(2) 0.2083(5) 0.0545(17) Uani 1 1 d .
C3A C 0.13077(19) 0.1401(4) -0.2219(8) 0.076(3) Uani 1 1 d .
N4A N 0.17765(14) 0.13775(19) 0.1993(5) 0.0572(18) Uani 1 1 d .
C4A C 0.14952(18) 0.1743(3) -0.1856(7) 0.065(2) Uani 1 1 d .
H4A H 0.1507 0.2050 -0.2238 0.078 Uiso 1 1 calc R
N5A N 0.19116(12) 0.0329(2) 0.1024(4) 0.0527(16) Uani 1 1 d .
C5A C 0.16634(16) 0.1652(3) -0.0968(6) 0.051(2) Uani 1 1 d .
N6A N 0.21734(11) 0.07998(18) -0.0284(4) 0.0445(15) Uani 1 1 d .
C6A C 0.18536(14) 0.2019(2) -0.0496(6) 0.0451(19) Uani 1 1 d .
C7A C 0.18757(15) 0.2505(3) -0.0868(6) 0.053(2) Uani 1 1 d .
H7A H 0.1760 0.2616 -0.1473 0.064 Uiso 1 1 calc R
C8A C 0.20592(16) 0.2836(3) -0.0397(6) 0.052(2) Uani 1 1 d .
C9A C 0.22095(15) 0.2654(2) 0.0516(6) 0.051(2) Uani 1 1 d .
H9A H 0.2334 0.2871 0.0898 0.061 Uiso 1 1 calc R
C10A C 0.21849(16) 0.2176(3) 0.0884(6) 0.058(2) Uani 1 1 d .
H10A H 0.2293 0.2069 0.1514 0.069 Uiso 1 1 calc R
C11A C 0.24867(18) 0.0917(3) 0.2079(6) 0.058(2) Uani 1 1 d .
H11A H 0.2522 0.0744 0.1462 0.069 Uiso 1 1 calc R
C12A C 0.26761(17) 0.0973(3) 0.2930(6) 0.059(2) Uani 1 1 d .
H12A H 0.2841 0.0840 0.2908 0.071 Uiso 1 1 calc R
C13A C 0.26237(18) 0.1229(3) 0.3841(7) 0.064(2) Uani 1 1 d .
H13A H 0.2753 0.1274 0.4441 0.077 Uiso 1 1 calc R
C14A C 0.23886(18) 0.1412(3) 0.3860(6) 0.056(2) Uani 1 1 d .
H14A H 0.2351 0.1587 0.4472 0.067 Uiso 1 1 calc R
C15A C 0.22042(17) 0.1342(2) 0.2990(6) 0.054(2) Uani 1 1 d .
C16A C 0.19380(18) 0.1483(2) 0.2925(6) 0.058(2) Uani 1 1 d .
C17A C 0.1839(2) 0.1705(3) 0.3765(7) 0.085(3) Uani 1 1 d .
H17A H 0.1946 0.1776 0.4420 0.102 Uiso 1 1 calc R
C18A C 0.1588(2) 0.1820(3) 0.3650(8) 0.095(3) Uani 1 1 d .
H18A H 0.1523 0.1983 0.4216 0.114 Uiso 1 1 calc R
C19A C 0.14274(19) 0.1703(3) 0.2720(7) 0.083(3) Uani 1 1 d .
H19A H 0.1251 0.1771 0.2650 0.100 Uiso 1 1 calc R
C20A C 0.15267(18) 0.1488(3) 0.1904(6) 0.064(2) Uani 1 1 d .
H20A H 0.1418 0.1414 0.1254 0.077 Uiso 1 1 calc R
C21A C 0.17868(15) 0.0121(3) 0.1746(6) 0.065(2) Uani 1 1 d .
H21A H 0.1701 0.0334 0.2178 0.078 Uiso 1 1 calc R
C22A C 0.17802(17) -0.0399(3) 0.1871(7) 0.069(2) Uani 1 1 d .
H22A H 0.1688 -0.0539 0.2383 0.083 Uiso 1 1 calc R
C23A C 0.19017(16) -0.0714(3) 0.1284(7) 0.066(2) Uani 1 1 d .
H23A H 0.1894 -0.1072 0.1367 0.079 Uiso 1 1 calc R
C24A C 0.20341(15) -0.0505(2) 0.0578(6) 0.055(2) Uani 1 1 d .
H24A H 0.2123 -0.0721 0.0166 0.066 Uiso 1 1 calc R
C25A C 0.20437(14) 0.0014(2) 0.0434(5) 0.0491(19) Uani 1 1 d .
C26A C 0.21867(15) 0.0273(2) -0.0317(5) 0.052(2) Uani 1 1 d .
C27A C 0.23176(14) 0.0033(3) -0.1006(5) 0.050(2) Uani 1 1 d .
H27A H 0.2327 -0.0327 -0.1016 0.061 Uiso 1 1 calc R
C28A C 0.24358(15) 0.0320(3) -0.1689(6) 0.062(2) Uani 1 1 d .
H28A H 0.2529 0.0158 -0.2172 0.074 Uiso 1 1 calc R
C29A C 0.24189(14) 0.0842(3) -0.1670(6) 0.056(2) Uani 1 1 d .
H29A H 0.2498 0.1045 -0.2143 0.067 Uiso 1 1 calc R
C30A C 0.22883(13) 0.1058(2) -0.0967(6) 0.0483(19) Uani 1 1 d .
H30A H 0.2278 0.1418 -0.0959 0.058 Uiso 1 1 calc R
C31A C 0.1114(3) 0.1504(5) -0.3239(10) 0.126(5) Uani 1 1 d .
C32A C 0.21017(16) 0.3353(2) -0.0832(6) 0.071(3) Uani 1 1 d .
H32A H 0.2252 0.3345 -0.1185 0.106 Uiso 1 1 calc R
H32B H 0.2128 0.3599 -0.0246 0.106 Uiso 1 1 calc R
H32C H 0.1953 0.3451 -0.1350 0.106 Uiso 1 1 calc R
Ru1B Ru 0.108651(13) 0.37504(2) 0.82682(5) 0.0572(2) Uani 1 1 d .
O1B O 0.06558(17) 0.1268(3) 0.9169(8) 0.148(4) Uani 1 1 d .
N1B N 0.10047(13) 0.3016(2) 0.8621(5) 0.0602(17) Uani 1 1 d .
C1B C 0.08160(17) 0.2731(3) 0.8077(7) 0.074(3) Uani 1 1 d .
H1B H 0.0718 0.2868 0.7448 0.089 Uiso 1 1 calc R
O2B O 0.09722(14) 0.1381(2) 1.0603(7) 0.105(2) Uani 1 1 d .
N2B N 0.13615(12) 0.3601(2) 0.9571(5) 0.0557(17) Uani 1 1 d .
C2B C 0.07610(17) 0.2255(3) 0.8401(8) 0.083(3) Uani 1 1 d .
H2B H 0.0628 0.2065 0.7996 0.100 Uiso 1 1 calc R
N3B N 0.13325(12) 0.3603(2) 0.7197(5) 0.0599(17) Uani 1 1 d .
C3B C 0.09004(18) 0.2047(3) 0.9326(8) 0.071(2) Uani 1 1 d .
N4B N 0.11997(12) 0.4474(2) 0.7975(5) 0.0592(17) Uani 1 1 d .
C4B C 0.10943(15) 0.2340(3) 0.9894(6) 0.059(2) Uani 1 1 d .
H4B H 0.1192 0.2214 1.0534 0.071 Uiso 1 1 calc R
N5B N 0.07864(13) 0.3885(2) 0.7081(6) 0.0673(19) Uani 1 1 d .
C5B C 0.11426(15) 0.2815(3) 0.9515(6) 0.0502(19) Uani 1 1 d .
N6B N 0.08202(13) 0.3990(2) 0.9151(5) 0.0645(19) Uani 1 1 d .
C6B C 0.13456(15) 0.3140(3) 1.0041(6) 0.052(2) Uani 1 1 d .
C7B C 0.15107(15) 0.3014(3) 1.0986(6) 0.054(2) Uani 1 1 d .
H7B H 0.1493 0.2694 1.1313 0.065 Uiso 1 1 calc R
C8B C 0.16965(17) 0.3344(3) 1.1444(6) 0.061(2) Uani 1 1 d .
C9B C 0.17136(15) 0.3801(3) 1.0913(6) 0.057(2) Uani 1 1 d .
H9B H 0.1841 0.4038 1.1191 0.069 Uiso 1 1 calc R
C10B C 0.15482(17) 0.3919(3) 0.9985(6) 0.060(2) Uani 1 1 d .
H10B H 0.1568 0.4232 0.9635 0.072 Uiso 1 1 calc R
C11B C 0.13879(16) 0.3153(3) 0.6839(6) 0.065(2) Uani 1 1 d .
H11B H 0.1317 0.2859 0.7111 0.077 Uiso 1 1 calc R
C12B C 0.15436(16) 0.3096(4) 0.6088(6) 0.073(3) Uani 1 1 d .
H12B H 0.1583 0.2767 0.5855 0.088 Uiso 1 1 calc R
C13B C 0.16401(18) 0.3518(4) 0.5681(7) 0.087(3) Uani 1 1 d .
H13B H 0.1747 0.3483 0.5156 0.105 Uiso 1 1 calc R
C14B C 0.15843(16) 0.3990(4) 0.6022(7) 0.076(3) Uani 1 1 d .
H14B H 0.1653 0.4284 0.5739 0.092 Uiso 1 1 calc R
C15B C 0.14271(15) 0.4040(3) 0.6779(6) 0.059(2) Uani 1 1 d .
C16B C 0.13484(15) 0.4519(3) 0.7206(6) 0.061(2) Uani 1 1 d .
C17B C 0.14195(17) 0.5004(3) 0.6849(7) 0.076(3) Uani 1 1 d .
H17B H 0.1524 0.5033 0.6311 0.091 Uiso 1 1 calc R
C18B C 0.13337(19) 0.5423(4) 0.7300(8) 0.087(3) Uani 1 1 d .
H18B H 0.1375 0.5750 0.7062 0.104 Uiso 1 1 calc R
C19B C 0.11901(18) 0.5382(3) 0.8084(8) 0.084(3) Uani 1 1 d .
H19B H 0.1136 0.5678 0.8415 0.101 Uiso 1 1 calc R
C20B C 0.11213(18) 0.4894(3) 0.8405(7) 0.080(3) Uani 1 1 d .
H20B H 0.1017 0.4866 0.8941 0.096 Uiso 1 1 calc R
C21B C 0.07772(19) 0.3809(3) 0.6022(7) 0.078(3) Uani 1 1 d .
H21B H 0.0917 0.3648 0.5782 0.093 Uiso 1 1 calc R
C22B C 0.0570(2) 0.3961(4) 0.5262(8) 0.104(4) Uani 1 1 d .
H22B H 0.0569 0.3892 0.4525 0.125 Uiso 1 1 calc R
C23B C 0.0375(3) 0.4202(5) 0.5579(10) 0.157(6) Uani 1 1 d .
H23B H 0.0237 0.4318 0.5071 0.188 Uiso 1 1 calc R
C24B C 0.03790(6) 0.42795(9) 0.6686(2) 0.145(5) Uani 1 1 d .
H24B H 0.0240 0.4440 0.6930 0.174 Uiso 1 1 calc R
P3 P 0.10065(6) 0.69443(9) 0.8139(2) 0.1125(12) Uani 1 1 d R
P4 P 0.00000(6) 0.43263(9) 1.2500(2) 0.1162(17) Uani 1 2 d SR
F22 F -0.00039(6) 0.47245(9) 1.1586(2) 0.1114(18) Uani 1 1 d R
C25B C 0.05855(19) 0.4121(3) 0.7408(8) 0.081(3) Uani 1 1 d .
C26B C 0.0605(2) 0.4175(4) 0.8588(7) 0.084(3) Uani 1 1 d .
C27B C 0.0416(2) 0.4394(4) 0.9079(9) 0.121(4) Uani 1 1 d .
H27B H 0.0266 0.4529 0.8667 0.146 Uiso 1 1 calc R
C28B C 0.0452(2) 0.4411(5) 1.0176(9) 0.124(4) Uani 1 1 d .
H28B H 0.0327 0.4566 1.0526 0.149 Uiso 1 1 calc R
C29B C 0.0662(2) 0.4208(4) 1.0762(8) 0.094(3) Uani 1 1 d .
H29B H 0.0686 0.4206 1.1521 0.113 Uiso 1 1 calc R
C30B C 0.08429(19) 0.3999(3) 1.0197(8) 0.085(3) Uani 1 1 d .
H30B H 0.0992 0.3855 1.0598 0.102 Uiso 1 1 calc R
C31B C 0.0833(3) 0.1507(4) 0.9713(11) 0.103(4) Uani 1 1 d .
C32B C 0.18692(17) 0.3216(3) 1.2465(6) 0.079(3) Uani 1 1 d .
H32D H 0.2026 0.3413 1.2510 0.118 Uiso 1 1 calc R
H32E H 0.1909 0.2853 1.2477 0.118 Uiso 1 1 calc R
H32F H 0.1785 0.3300 1.3074 0.118 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'
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
F1 P1 F5 92.3(4) . .
F1 P1 F3 90.5(3) . .
F5 P1 F3 177.1(3) . .
F1 P1 F4 89.1(3) . .
F5 P1 F4 88.7(3) . .
F3 P1 F4 90.5(3) . .
F1 P1 F6 178.9(4) . .
F5 P1 F6 88.6(4) . .
F3 P1 F6 88.6(3) . .
F4 P1 F6 91.6(3) . .
F1 P1 F2 90.8(3) . .
F5 P1 F2 92.1(3) . .
F3 P1 F2 88.7(3) . .
F4 P1 F2 179.2(3) . .
F6 P1 F2 88.6(3) . .
F11 P2 F7 89.9(2) . .
F11 P2 F10 90.4(3) . .
F7 P2 F10 90.4(3) . .
F11 P2 F8 179.5(3) . .
F7 P2 F8 89.6(2) . .
F10 P2 F8 89.6(3) . .
F11 P2 F12 91.0(3) . .
F7 P2 F12 89.5(3) . .
F10 P2 F12 178.6(3) . .
F8 P2 F12 88.9(3) . .
F11 P2 F9 91.0(2) . .
F7 P2 F9 178.5(3) . .
F10 P2 F9 90.8(3) . .
F8 P2 F9 89.5(2) . .
F12 P2 F9 89.2(3) . .
P3 F14 F15 61.2(6) . .
P3 F15 F14 57.1(5) . .
N1A Ru1A N3A 172.3(2) . .
N1A Ru1A N2A 78.1(2) . .
N3A Ru1A N2A 95.4(2) . .
N1A Ru1A N4A 96.6(2) . .
N3A Ru1A N4A 79.0(3) . .
N2A Ru1A N4A 87.2(2) . .
N1A Ru1A N5A 97.6(2) . .
N3A Ru1A N5A 89.3(2) . .
N2A Ru1A N5A 172.8(2) . .
N4A Ru1A N5A 99.0(2) . .
N1A Ru1A N6A 88.7(2) . .
N3A Ru1A N6A 95.9(2) . .
N2A Ru1A N6A 95.0(2) . .
N4A Ru1A N6A 174.6(2) . .
N5A Ru1A N6A 79.1(2) . .
C5A N1A C1A 117.7(7) . .
C5A N1A Ru1A 116.1(5) . .
C1A N1A Ru1A 126.1(5) . .
C2A C1A N1A 122.6(8) . .
C10A N2A C6A 117.4(6) . .
C10A N2A Ru1A 126.5(5) . .
C6A N2A Ru1A 116.2(5) . .
C1A C2A C3A 117.9(8) . .
C11A N3A C15A 117.8(7) . .
C11A N3A Ru1A 125.5(5) . .
C15A N3A Ru1A 116.6(6) . .
C4A C3A C2A 118.7(9) . .
C4A C3A C31A 121.5(9) . .
C2A C3A C31A 119.7(10) . .
C20A N4A C16A 120.1(7) . .
C20A N4A Ru1A 126.6(6) . .
C16A N4A Ru1A 113.1(6) . .
C5A C4A C3A 121.2(8) . .
C21A N5A C25A 118.6(6) . .
C21A N5A Ru1A 125.8(5) . .
C25A N5A Ru1A 115.2(4) . .
C4A C5A N1A 121.7(7) . .
C4A C5A C6A 123.5(7) . .
N1A C5A C6A 114.7(7) . .
C30A N6A C26A 117.4(6) . .
C30A N6A Ru1A 126.6(4) . .
C26A N6A Ru1A 116.0(4) . .
N2A C6A C7A 121.0(7) . .
N2A C6A C5A 114.4(6) . .
C7A C6A C5A 124.6(7) . .
C8A C7A C6A 122.3(7) . .
C7A C8A C9A 115.0(7) . .
C7A C8A C32A 123.6(7) . .
C9A C8A C32A 121.4(7) . .
C10A C9A C8A 122.3(7) . .
N2A C10A C9A 122.0(7) . .
N3A C11A C12A 122.1(8) . .
C11A C12A C13A 118.8(8) . .
C14A C13A C12A 119.7(8) . .
C13A C14A C15A 119.3(8) . .
C14A C15A N3A 122.3(8) . .
C14A C15A C16A 125.5(8) . .
N3A C15A C16A 112.2(7) . .
N4A C16A C17A 118.6(8) . .
N4A C16A C15A 117.9(7) . .
C17A C16A C15A 123.5(8) . .
C18A C17A C16A 120.2(9) . .
C17A C18A C19A 120.7(9) . .
C20A C19A C18A 118.6(9) . .
N4A C20A C19A 121.8(9) . .
N5A C21A C22A 120.8(7) . .
C23A C22A C21A 121.6(8) . .
C24A C23A C22A 117.9(7) . .
C23A C24A C25A 121.8(7) . .
C24A C25A N5A 119.3(6) . .
C24A C25A C26A 125.1(6) . .
N5A C25A C26A 115.6(6) . .
C27A C26A N6A 121.1(6) . .
C27A C26A C25A 124.9(6) . .
N6A C26A C25A 114.0(6) . .
C26A C27A C28A 119.0(6) . .
C29A C28A C27A 119.9(7) . .
C30A C29A C28A 118.4(7) . .
N6A C30A C29A 124.2(6) . .
O2A C31A O1A 127.1(12) . .
O2A C31A C3A 115.4(11) . .
O1A C31A C3A 117.4(11) . .
N5B Ru1B N6B 79.5(3) . .
N5B Ru1B N1B 98.9(3) . .
N6B Ru1B N1B 88.8(2) . .
N5B Ru1B N4B 85.7(2) . .
N6B Ru1B N4B 93.7(3) . .
N1B Ru1B N4B 175.1(3) . .
N5B Ru1B N2B 173.9(3) . .
N6B Ru1B N2B 95.1(3) . .
N1B Ru1B N2B 78.1(3) . .
N4B Ru1B N2B 97.5(2) . .
N5B Ru1B N3B 93.1(3) . .
N6B Ru1B N3B 170.4(2) . .
N1B Ru1B N3B 98.5(2) . .
N4B Ru1B N3B 79.5(3) . .
N2B Ru1B N3B 92.6(2) . .
C1B N1B C5B 118.2(7) . .
C1B N1B Ru1B 125.3(6) . .
C5B N1B Ru1B 116.3(5) . .
N1B C1B C2B 122.2(8) . .
C10B N2B C6B 118.7(7) . .
C10B N2B Ru1B 125.6(5) . .
C6B N2B Ru1B 115.8(5) . .
C1B C2B C3B 120.1(8) . .
C11B N3B C15B 119.6(7) . .
C11B N3B Ru1B 126.5(6) . .
C15B N3B Ru1B 113.7(5) . .
C4B C3B C2B 117.9(8) . .
C4B C3B C31B 122.0(9) . .
C2B C3B C31B 120.1(10) . .
C20B N4B C16B 118.7(7) . .
C20B N4B Ru1B 125.2(6) . .
C16B N4B Ru1B 115.9(5) . .
C5B C4B C3B 119.1(8) . .
C21B N5B C25B 117.8(8) . .
C21B N5B Ru1B 127.3(6) . .
C25B N5B Ru1B 114.6(6) . .
N1B C5B C4B 122.5(7) . .
N1B C5B C6B 114.8(7) . .
C4B C5B C6B 122.7(8) . .
C30B N6B C26B 117.5(8) . .
C30B N6B Ru1B 126.8(6) . .
C26B N6B Ru1B 115.6(6) . .
N2B C6B C7B 120.6(7) . .
N2B C6B C5B 114.6(7) . .
C7B C6B C5B 124.7(7) . .
C8B C7B C6B 121.4(7) . .
C7B C8B C9B 116.2(8) . .
C7B C8B C32B 121.6(8) . .
C9B C8B C32B 122.2(8) . .
C10B C9B C8B 121.5(8) . .
N2B C10B C9B 121.6(7) . .
N3B C11B C12B 122.3(8) . .
C13B C12B C11B 118.8(9) . .
C12B C13B C14B 120.6(9) . .
C13B C14B C15B 119.6(9) . .
C14B C15B N3B 119.0(7) . .
C14B C15B C16B 125.7(8) . .
N3B C15B C16B 115.3(7) . .
N4B C16B C17B 121.6(8) . .
N4B C16B C15B 115.2(7) . .
C17B C16B C15B 123.2(8) . .
C18B C17B C16B 117.9(8) . .
C17B C18B C19B 121.1(9) . .
C18B C19B C20B 119.2(9) . .
N4B C20B C19B 121.6(9) . .
N5B C21B C22B 122.7(9) . .
C23B C22B C21B 119.6(10) . .
C22B C23B C24B 118.7(10) . .
C25B C24B C23B 119.8(7) . .
F13 P3 F19 89.3(5) . .
F13 P3 F14 73.6(7) . .
F19 P3 F14 94.7(6) . .
F13 P3 F16 153.6(8) . .
F19 P3 F16 95.6(6) . .
F14 P3 F16 131.5(8) . .
F13 P3 F17 78.0(7) . .
F19 P3 F17 89.4(5) . .
F14 P3 F17 151.2(9) . .
F16 P3 F17 76.1(7) . .
F13 P3 F18 90.8(4) . .
F19 P3 F18 177.8(5) . .
F14 P3 F18 87.4(5) . .
F16 P3 F18 83.4(6) . .
F17 P3 F18 88.5(5) . .
F13 P3 F15 134.3(8) . .
F19 P3 F15 85.5(6) . .
F14 P3 F15 61.6(7) . .
F16 P3 F15 72.1(7) . .
F17 P3 F15 147.1(8) . .
F18 P3 F15 96.0(6) . .
F22 P4 F22 95.61(14) 2_557 .
F22 P4 F21 86.1(3) 2_557 2_557
F22 P4 F21 178.1(3) . 2_557
F22 P4 F21 178.1(4) 2_557 .
F22 P4 F21 86.1(3) . .
F21 P4 F21 92.2(5) 2_557 .
F22 P4 F20 90.3(4) 2_557 .
F22 P4 F20 86.9(3) . .
F21 P4 F20 92.2(5) 2_557 .
F21 P4 F20 90.7(5) . .
F22 P4 F20 86.9(4) 2_557 2_557
F22 P4 F20 90.3(3) . 2_557
F21 P4 F20 90.7(5) 2_557 2_557
F21 P4 F20 92.2(5) . 2_557
F20 P4 F20 175.9(6) . 2_557
N5B C25B C24B 121.3(8) . .
N5B C25B C26B 114.8(8) . .
C24B C25B C26B 123.8(8) . .
N6B C26B C27B 122.1(9) . .
N6B C26B C25B 114.4(8) . .
C27B C26B C25B 123.5(10) . .
C28B C27B C26B 118.3(10) . .
C29B C28B C27B 120.8(10) . .
C28B C29B C30B 116.9(9) . .
N6B C30B C29B 124.3(9) . .
O1B C31B O2B 129.2(11) . .
O1B C31B C3B 118.6(12) . .
O2B C31B C3B 112.2(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F1 1.552(5) .
P1 F5 1.565(5) .
P1 F3 1.567(5) .
P1 F4 1.569(5) .
P1 F6 1.570(5) .
P1 F2 1.596(5) .
P2 F11 1.577(5) .
P2 F7 1.583(4) .
P2 F10 1.586(5) .
P2 F8 1.589(4) .
P2 F12 1.592(5) .
P2 F9 1.595(4) .
F13 P3 1.508(8) .
F14 P3 1.554(10) .
F14 F15 1.629(15) .
F15 P3 1.622(11) .
F16 P3 1.557(10) .
F17 P3 1.565(12) .
F18 P3 1.571(7) .
F19 P3 1.522(7) .
F20 P4 1.591(9) .
F21 P4 1.589(7) .
Ru1A N1A 2.051(6) .
Ru1A N3A 2.056(7) .
Ru1A N2A 2.059(5) .
Ru1A N4A 2.066(6) .
Ru1A N5A 2.076(5) .
Ru1A N6A 2.076(5) .
O1A C31A 1.271(13) .
N1A C5A 1.359(8) .
N1A C1A 1.379(9) .
C1A C2A 1.365(10) .
O2A C31A 1.259(12) .
N2A C10A 1.353(8) .
N2A C6A 1.359(8) .
C2A C3A 1.411(11) .
N3A C11A 1.349(9) .
N3A C15A 1.371(9) .
C3A C4A 1.369(11) .
C3A C31A 1.545(13) .
N4A C20A 1.352(9) .
N4A C16A 1.374(9) .
C4A C5A 1.344(10) .
N5A C21A 1.334(8) .
N5A C25A 1.385(8) .
C5A C6A 1.458(10) .
N6A C30A 1.327(8) .
N6A C26A 1.388(7) .
C6A C7A 1.376(8) .
C7A C8A 1.373(10) .
C8A C9A 1.383(10) .
C8A C32A 1.500(9) .
C9A C10A 1.354(8) .
C11A C12A 1.363(10) .
C12A C13A 1.405(10) .
C13A C14A 1.347(10) .
C14A C15A 1.368(10) .
C15A C16A 1.458(11) .
C16A C17A 1.393(10) .
C17A C18A 1.355(12) .
C18A C19A 1.377(12) .
C19A C20A 1.360(10) .
C21A C22A 1.380(9) .
C22A C23A 1.349(10) .
C23A C24A 1.346(10) .
C24A C25A 1.380(8) .
C25A C26A 1.480(9) .
C26A C27A 1.359(9) .
C27A C28A 1.377(9) .
C28A C29A 1.377(9) .
C29A C30A 1.343(9) .
Ru1B N5B 2.045(7) .
Ru1B N6B 2.046(7) .
Ru1B N1B 2.048(6) .
Ru1B N4B 2.049(6) .
Ru1B N2B 2.064(6) .
Ru1B N3B 2.073(6) .
O1B C31B 1.248(13) .
N1B C1B 1.352(9) .
N1B C5B 1.355(9) .
C1B C2B 1.366(10) .
O2B C31B 1.291(13) .
N2B C10B 1.343(9) .
N2B C6B 1.360(8) .
C2B C3B 1.396(11) .
N3B C11B 1.319(8) .
N3B C15B 1.394(9) .
C3B C4B 1.395(10) .
C3B C31B 1.564(13) .
N4B C20B 1.332(9) .
N4B C16B 1.358(9) .
C4B C5B 1.379(9) .
N5B C21B 1.350(10) .
N5B C25B 1.362(10) .
C5B C6B 1.455(10) .
N6B C30B 1.313(10) .
N6B C26B 1.345(10) .
C6B C7B 1.407(10) .
C7B C8B 1.376(10) .
C8B C9B 1.389(10) .
C8B C32B 1.502(10) .
C9B C10B 1.387(10) .
C11B C12B 1.370(10) .
C12B C13B 1.360(11) .
C13B C14B 1.365(11) .
C14B C15B 1.380(10) .
C15B C16B 1.461(10) .
C16B C17B 1.426(10) .
C17B C18B 1.355(11) .
C18B C19B 1.355(12) .
C19B C20B 1.413(10) .
C21B C22B 1.402(12) .
C22B C23B 1.334(13) .
C23B C24B 1.416(12) .
C24B C25B 1.380(10) .
P4 F22 1.560(4) 2_557
P4 F22 1.5602 .
P4 F21 1.589(7) 2_557
P4 F20 1.591(9) 2_557
C25B C26B 1.489(12) .
C26B C27B 1.393(12) .
C27B C28B 1.373(13) .
C28B C29B 1.352(12) .
C29B C30B 1.405(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
1 0.000 0.000 -0.002 2337.6 1196.1
2 0.500 0.500 0.182 2337.6 1196.1
