#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015551.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_7015551
loop_
_publ_author_name
'Constable, Edwin C.'
'Devereux, Michael'
'Dunphy, Emma L.'
'Housecroft, Catherine E.'
'Rudd, Jennifer A.'
'Zampese, Jennifer A.'
_publ_section_title
;
 Water-soluble alkylated
 bis{4'-(4-pyridyl)-2,2':6',2''-terpyridine}ruthenium(ii) complexes for
 use as photosensitizers in water oxidation: a complementary
 experimental and TD-DFT investigation.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5505
_journal_page_last               5515
_journal_paper_doi               10.1039/c0dt01714k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C44 H38 N8 Ru, 4(F6 P), H2 O'
_chemical_formula_sum            'C44 H40 F24 N8 O P4 Ru'
_chemical_formula_weight         1377.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.322(4)
_cell_length_b                   8.8509(18)
_cell_length_c                   31.688(6)
_cell_measurement_reflns_used    4974
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      48.19
_cell_measurement_theta_min      5.45
_cell_volume                     5117.9(18)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1627
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            84418
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.8266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         11159
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0325P)²+9.9214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                8456
_reflns_number_total             11159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01714k.txt
_cod_data_source_block           jap32
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.247287(18) 0.49825(4) 0.497910(10) 0.02190(9) Uani 1 1 d . . .
N1 N 0.29403(19) 0.2844(4) 0.50013(11) 0.0243(7) Uani 1 1 d . . .
N2 N 0.28239(18) 0.4863(4) 0.44068(10) 0.0237(7) Uani 1 1 d . . .
N3 N 0.21729(19) 0.7102(4) 0.47312(10) 0.0230(7) Uani 1 1 d . . .
C1 C 0.2996(2) 0.1864(5) 0.53216(14) 0.0286(9) Uani 1 1 d . . .
H1A H 0.2786 0.2125 0.5575 0.034 Uiso 1 1 calc R . .
C2 C 0.3344(3) 0.0485(5) 0.53021(16) 0.0351(10) Uani 1 1 d . . .
H2A H 0.3369 -0.0190 0.5536 0.042 Uiso 1 1 calc R . .
C3 C 0.3651(3) 0.0113(6) 0.49394(15) 0.0359(10) Uani 1 1 d . . .
H3A H 0.3905 -0.0818 0.4922 0.043 Uiso 1 1 calc R . .
C4 C 0.3594(3) 0.1087(5) 0.45983(15) 0.0304(9) Uani 1 1 d . . .
H4A H 0.3794 0.0822 0.4342 0.037 Uiso 1 1 calc R . .
C5 C 0.3241(2) 0.2454(5) 0.46347(14) 0.0262(8) Uani 1 1 d . . .
C6 C 0.3155(2) 0.3594(5) 0.42928(13) 0.0240(8) Uani 1 1 d . . .
C7 C 0.3372(2) 0.3432(5) 0.38891(14) 0.0279(9) Uani 1 1 d . . .
H7A H 0.3607 0.2532 0.3810 0.034 Uiso 1 1 calc R . .
C8 C 0.3241(2) 0.4604(5) 0.36005(14) 0.0282(9) Uani 1 1 d . . .
C9 C 0.2913(2) 0.5946(5) 0.37258(13) 0.0262(9) Uani 1 1 d . . .
H9A H 0.2833 0.6768 0.3534 0.031 Uiso 1 1 calc R . .
C10 C 0.2710(2) 0.6041(5) 0.41359(13) 0.0241(8) Uani 1 1 d . . .
C11 C 0.2347(2) 0.7319(5) 0.43247(13) 0.0252(8) Uani 1 1 d . . .
C12 C 0.2180(3) 0.8660(5) 0.41097(14) 0.0315(10) Uani 1 1 d . . .
H12A H 0.2305 0.8797 0.3828 0.038 Uiso 1 1 calc R . .
C13 C 0.1827(3) 0.9793(5) 0.43139(15) 0.0362(10) Uani 1 1 d . . .
H13A H 0.1704 1.0716 0.4171 0.043 Uiso 1 1 calc R . .
C14 C 0.1655(3) 0.9582(5) 0.47212(15) 0.0353(10) Uani 1 1 d . . .
H14A H 0.1413 1.0355 0.4863 0.042 Uiso 1 1 calc R . .
C15 C 0.1838(2) 0.8224(5) 0.49253(14) 0.0276(9) Uani 1 1 d . . .
H15A H 0.1724 0.8086 0.5209 0.033 Uiso 1 1 calc R . .
C16 C 0.3426(3) 0.4420(6) 0.31595(14) 0.0321(10) Uani 1 1 d . A .
C17 C 0.2912(3) 0.4733(7) 0.28229(16) 0.0456(13) Uani 1 1 d . . .
H17A H 0.2449 0.5140 0.2874 0.055 Uiso 1 1 calc R . .
C18 C 0.3073(3) 0.4458(8) 0.24152(17) 0.0531(15) Uani 1 1 d . A .
H18A H 0.2719 0.4672 0.2185 0.064 Uiso 1 1 calc R . .
N4 N 0.3728(3) 0.3887(6) 0.23393(14) 0.0491(12) Uani 1 1 d . . .
C19 C 0.4233(3) 0.3591(8) 0.26543(18) 0.0538(16) Uani 1 1 d . A .
H19A H 0.4694 0.3192 0.2594 0.065 Uiso 1 1 calc R . .
C20 C 0.4096(3) 0.3855(7) 0.30664(16) 0.0467(14) Uani 1 1 d . . .
H20A H 0.4465 0.3649 0.3289 0.056 Uiso 1 1 calc R A .
C21 C 0.3864(11) 0.3511(17) 0.1896(6) 0.051(4) Uani 0.759(17) 1 d P A 1
H21A H 0.3439 0.2970 0.1752 0.061 Uiso 0.759(17) 1 calc PR A 1
H21B H 0.4304 0.2864 0.1891 0.061 Uiso 0.759(17) 1 calc PR A 1
C22 C 0.3980(6) 0.5001(12) 0.1680(3) 0.073(3) Uani 0.759(17) 1 d P A 1
H22A H 0.3550 0.5646 0.1699 0.110 Uiso 0.759(17) 1 calc PR A 1
H22B H 0.4051 0.4821 0.1381 0.110 Uiso 0.759(17) 1 calc PR A 1
H22C H 0.4415 0.5502 0.1818 0.110 Uiso 0.759(17) 1 calc PR A 1
C21' C 0.392(3) 0.400(5) 0.1859(16) 0.042(11) Uani 0.241(17) 1 d PU A 2
H21C H 0.3674 0.4864 0.1707 0.050 Uiso 0.241(17) 1 calc PR A 2
H21D H 0.4455 0.4048 0.1835 0.050 Uiso 0.241(17) 1 calc PR A 2
C22' C 0.3588(17) 0.248(3) 0.1717(8) 0.061(9) Uani 0.241(17) 1 d P A 2
H22D H 0.3765 0.1692 0.1918 0.092 Uiso 0.241(17) 1 calc PR A 2
H22E H 0.3734 0.2229 0.1435 0.092 Uiso 0.241(17) 1 calc PR A 2
H22F H 0.3053 0.2538 0.1705 0.092 Uiso 0.241(17) 1 calc PR A 2
N5 N 0.14249(19) 0.4083(4) 0.48595(11) 0.0242(7) Uani 1 1 d . . .
N6 N 0.21248(18) 0.5015(4) 0.55514(10) 0.0235(6) Uani 1 1 d . . .
N7 N 0.33784(18) 0.5885(4) 0.53320(11) 0.0232(7) Uani 1 1 d . . .
C23 C 0.1085(2) 0.3693(5) 0.44830(14) 0.0282(9) Uani 1 1 d . . .
H23A H 0.1324 0.3894 0.4235 0.034 Uiso 1 1 calc R . .
C24 C 0.0409(3) 0.3017(6) 0.44400(16) 0.0380(11) Uani 1 1 d . . .
H24A H 0.0187 0.2754 0.4168 0.046 Uiso 1 1 calc R . .
C25 C 0.0056(3) 0.2721(6) 0.48000(16) 0.0376(11) Uani 1 1 d . . .
H25A H -0.0406 0.2227 0.4779 0.045 Uiso 1 1 calc R . .
C26 C 0.0387(3) 0.3159(5) 0.51909(16) 0.0338(10) Uani 1 1 d . . .
H26A H 0.0149 0.2983 0.5441 0.041 Uiso 1 1 calc R . .
C27 C 0.1066(2) 0.3853(5) 0.52155(14) 0.0248(8) Uani 1 1 d . . .
C28 C 0.1466(2) 0.4389(5) 0.56138(13) 0.0251(8) Uani 1 1 d . . .
C29 C 0.1238(2) 0.4300(5) 0.60176(14) 0.0278(9) Uani 1 1 d . . .
H29A H 0.0780 0.3855 0.6063 0.033 Uiso 1 1 calc R . .
C30 C 0.1691(2) 0.4874(5) 0.63586(13) 0.0281(8) Uani 1 1 d . . .
C31 C 0.2361(2) 0.5514(5) 0.62864(14) 0.0277(9) Uani 1 1 d . . .
H31A H 0.2670 0.5922 0.6515 0.033 Uiso 1 1 calc R . .
C32 C 0.2571(2) 0.5551(5) 0.58816(13) 0.0255(8) Uani 1 1 d . . .
C33 C 0.3278(2) 0.6108(5) 0.57488(14) 0.0263(8) Uani 1 1 d . . .
C34 C 0.3804(3) 0.6798(5) 0.60245(14) 0.0303(9) Uani 1 1 d . . .
H34A H 0.3721 0.6951 0.6313 0.036 Uiso 1 1 calc R . .
C35 C 0.4455(3) 0.7265(6) 0.58736(16) 0.0361(11) Uani 1 1 d . . .
H35A H 0.4817 0.7773 0.6055 0.043 Uiso 1 1 calc R . .
C36 C 0.4568(3) 0.6980(6) 0.54573(16) 0.0347(10) Uani 1 1 d . . .
H36A H 0.5018 0.7258 0.5351 0.042 Uiso 1 1 calc R . .
C37 C 0.4023(2) 0.6288(5) 0.51934(15) 0.0285(9) Uani 1 1 d . . .
H37A H 0.4107 0.6093 0.4907 0.034 Uiso 1 1 calc R . .
C38 C 0.1490(2) 0.4773(5) 0.67986(13) 0.0282(9) Uani 1 1 d . . .
C39 C 0.1344(3) 0.3382(5) 0.69779(15) 0.0323(10) Uani 1 1 d . . .
H39A H 0.1342 0.2487 0.6812 0.039 Uiso 1 1 calc R . .
C40 C 0.1205(3) 0.3314(6) 0.73939(16) 0.0373(11) Uani 1 1 d . . .
H40A H 0.1114 0.2364 0.7518 0.045 Uiso 1 1 calc R . .
N8 N 0.1196(2) 0.4579(5) 0.76308(12) 0.0365(9) Uani 1 1 d . . .
C41 C 0.1317(3) 0.5929(5) 0.74593(16) 0.0374(11) Uani 1 1 d . . .
H41A H 0.1300 0.6814 0.7628 0.045 Uiso 1 1 calc R . .
C42 C 0.1466(3) 0.6052(5) 0.70462(16) 0.0342(10) Uani 1 1 d . . .
H42A H 0.1552 0.7017 0.6929 0.041 Uiso 1 1 calc R . .
C43 C 0.1026(4) 0.4460(7) 0.80794(17) 0.0516(14) Uani 1 1 d . . .
H43A H 0.1217 0.5361 0.8238 0.062 Uiso 1 1 calc R . .
H43B H 0.1271 0.3556 0.8211 0.062 Uiso 1 1 calc R . .
C44 C 0.0215(4) 0.4343(9) 0.8104(2) 0.069(2) Uani 1 1 d . . .
H44A H -0.0024 0.5263 0.7987 0.103 Uiso 1 1 calc R . .
H44B H 0.0112 0.4224 0.8400 0.103 Uiso 1 1 calc R . .
H44C H 0.0025 0.3467 0.7940 0.103 Uiso 1 1 calc R . .
P1 P 0.50661(8) -0.76079(17) 0.08859(4) 0.0404(3) Uani 1 1 d . . .
F10 F 0.5842(4) -0.7262(10) 0.0735(2) 0.0468(18) Uani 0.68(2) 1 d P B 1
F11 F 0.4742(3) -0.7966(11) 0.04040(19) 0.050(2) Uani 0.68(2) 1 d P B 1
F12 F 0.5279(5) -0.9375(8) 0.0938(4) 0.063(3) Uani 0.68(2) 1 d P B 1
F13 F 0.5358(7) -0.7350(14) 0.1363(4) 0.055(2) Uani 0.68(2) 1 d P B 1
F14 F 0.4255(5) -0.7980(15) 0.1031(3) 0.060(2) Uani 0.68(2) 1 d P B 1
F15 F 0.4837(4) -0.5911(7) 0.0828(4) 0.053(2) Uani 0.68(2) 1 d P B 1
F10' F 0.5917(9) -0.678(3) 0.0925(11) 0.080(8) Uani 0.32(2) 1 d P B 2
F11' F 0.5002(12) -0.698(4) 0.0416(5) 0.086(10) Uani 0.32(2) 1 d P B 2
F12' F 0.5468(11) -0.907(3) 0.0749(7) 0.063(5) Uani 0.32(2) 1 d P B 2
F13' F 0.5240(15) -0.799(3) 0.1365(8) 0.058(5) Uani 0.32(2) 1 d P B 2
F14' F 0.4317(10) -0.829(2) 0.0855(10) 0.063(6) Uani 0.32(2) 1 d P B 2
F15' F 0.4751(10) -0.6008(18) 0.1050(9) 0.070(5) Uani 0.32(2) 1 d P B 2
P2 P 0.35998(14) -0.1117(3) 0.24393(9) 0.0605(6) Uani 0.80 1 d P C 1
F20 F 0.4057(4) -0.0881(9) 0.20494(19) 0.099(2) Uani 0.80 1 d P C 1
F21 F 0.3103(5) -0.1420(11) 0.2837(3) 0.104(3) Uani 0.80 1 d P C 1
F22 F 0.4101(3) -0.2504(8) 0.2591(2) 0.0824(18) Uani 0.80 1 d P C 1
F23 F 0.3090(4) 0.0294(7) 0.2309(3) 0.104(2) Uani 0.80 1 d P C 1
F24 F 0.3057(4) -0.2185(7) 0.2156(2) 0.0836(19) Uani 0.80 1 d P C 1
F25 F 0.4148(3) -0.0028(9) 0.2712(2) 0.0877(19) Uani 0.80 1 d P C 1
P2' P 0.3492(6) -0.0535(13) 0.2713(5) 0.070(3) Uani 0.20 1 d P D 2
F20' F 0.3784(19) 0.024(3) 0.3108(12) 0.124(11) Uani 0.20 1 d P D 2
F21' F 0.2982(15) 0.086(3) 0.2611(11) 0.098(10) Uani 0.20 1 d P D 2
F22' F 0.4093(19) 0.020(4) 0.2406(15) 0.129(12) Uani 0.20 1 d PU D 2
F23' F 0.284(2) -0.113(4) 0.3020(12) 0.126(13) Uani 0.20 1 d PU D 2
F24' F 0.3125(16) -0.137(4) 0.2293(10) 0.101(10) Uani 0.20 1 d PU D 2
F25' F 0.396(2) -0.177(4) 0.2850(11) 0.125(13) Uani 0.20 1 d P D 2
P3 P 0.16045(8) -0.01447(14) 0.61303(4) 0.0370(3) Uani 1 1 d . . .
F30 F 0.1449(3) 0.0375(5) 0.56523(11) 0.0739(12) Uani 1 1 d . . .
F31 F 0.1127(2) -0.1625(4) 0.60397(14) 0.0680(11) Uani 1 1 d . . .
F32 F 0.08987(19) 0.0769(4) 0.62451(12) 0.0563(9) Uani 1 1 d . . .
F33 F 0.2097(2) 0.1334(3) 0.62248(12) 0.0563(9) Uani 1 1 d . . .
F34 F 0.2309(2) -0.1027(4) 0.60060(14) 0.0665(10) Uani 1 1 d . . .
F35 F 0.1772(2) -0.0616(5) 0.66104(11) 0.0697(11) Uani 1 1 d . . .
P4 P 0.08172(8) -0.44942(16) 0.32832(5) 0.0440(3) Uani 1 1 d . . .
F40 F 0.0168(4) -0.5517(10) 0.3449(5) 0.064(4) Uani 0.55(2) 1 d P E 1
F41 F 0.0740(11) -0.5189(14) 0.2862(3) 0.086(5) Uani 0.55(2) 1 d P E 1
F42 F 0.0911(8) -0.3857(10) 0.3786(3) 0.071(3) Uani 0.55(2) 1 d P E 1
F43 F 0.1454(7) -0.3424(18) 0.3216(6) 0.087(6) Uani 0.55(2) 1 d P E 1
F44 F 0.0286(2) -0.3186(5) 0.30967(18) 0.0896(16) Uani 1 1 d . E 1
F45 F 0.13723(19) -0.5783(4) 0.34597(12) 0.0567(9) Uani 1 1 d . E 1
F40' F 0.0232(7) -0.5715(13) 0.3088(9) 0.109(9) Uani 0.45(2) 1 d P E 2
F41' F 0.1159(9) -0.4756(19) 0.2792(3) 0.071(4) Uani 0.45(2) 1 d P E 2
F42' F 0.0492(12) -0.420(2) 0.3658(6) 0.110(9) Uani 0.45(2) 1 d P E 2
F43' F 0.1456(10) -0.3300(17) 0.3312(7) 0.076(6) Uani 0.45(2) 1 d P E 2
O1 O 0.3528(9) 0.0014(14) 0.3580(4) 0.111(4) Uani 0.60 1 d P F 1
O2 O 0.4131(13) 0.060(2) 0.3538(8) 0.120(7) Uani 0.40 1 d P G 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Ru1 N2 177.76(15) . . ?
N6 Ru1 N7 78.95(14) . . ?
N2 Ru1 N7 101.78(14) . . ?
N6 Ru1 N1 98.52(14) . . ?
N2 Ru1 N1 79.37(14) . . ?
N7 Ru1 N1 91.44(13) . . ?
N6 Ru1 N5 78.70(14) . . ?
N2 Ru1 N5 100.55(14) . . ?
N7 Ru1 N5 157.65(14) . . ?
N1 Ru1 N5 91.62(14) . . ?
N6 Ru1 N3 103.69(14) . . ?
N2 Ru1 N3 78.44(14) . . ?
N7 Ru1 N3 91.59(13) . . ?
N1 Ru1 N3 157.76(13) . . ?
N5 Ru1 N3 93.90(13) . . ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Ru1 128.5(3) . . ?
C5 N1 Ru1 113.3(3) . . ?
C6 N2 C10 121.4(4) . . ?
C6 N2 Ru1 118.9(3) . . ?
C10 N2 Ru1 119.7(3) . . ?
C15 N3 C11 118.7(4) . . ?
C15 N3 Ru1 127.4(3) . . ?
C11 N3 Ru1 113.9(3) . . ?
N1 C1 C2 123.1(4) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C6 115.1(4) . . ?
C4 C5 C6 123.8(4) . . ?
N2 C6 C7 120.7(4) . . ?
N2 C6 C5 113.3(4) . . ?
C7 C6 C5 126.0(4) . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 C16 120.0(4) . . ?
C9 C8 C16 120.1(4) . . ?
C10 C9 C8 118.3(4) . . ?
C10 C9 H9A 120.9 . . ?
C8 C9 H9A 120.9 . . ?
N2 C10 C9 120.6(4) . . ?
N2 C10 C11 112.6(4) . . ?
C9 C10 C11 126.8(4) . . ?
N3 C11 C12 121.5(4) . . ?
N3 C11 C10 115.3(4) . . ?
C12 C11 C10 123.1(4) . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
N3 C15 C14 121.8(4) . . ?
N3 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
C20 C16 C17 117.6(4) . . ?
C20 C16 C8 121.8(4) . . ?
C17 C16 C8 120.5(4) . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
N4 C18 C17 120.4(5) . . ?
N4 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C19 N4 C18 121.0(5) . . ?
C19 N4 C21 120.1(9) . . ?
C18 N4 C21 118.8(9) . . ?
C19 N4 C21' 122(2) . . ?
C18 N4 C21' 115(2) . . ?
N4 C19 C20 120.5(5) . . ?
N4 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 C16 120.5(5) . . ?
C19 C20 H20A 119.8 . . ?
C16 C20 H20A 119.8 . . ?
N4 C21 C22 106.0(11) . . ?
N4 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
N4 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C22' C21' N4 96(3) . . ?
C22' C21' H21C 112.5 . . ?
N4 C21' H21C 112.5 . . ?
C22' C21' H21D 112.5 . . ?
N4 C21' H21D 112.5 . . ?
H21C C21' H21D 110.0 . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C23 N5 C27 118.4(4) . . ?
C23 N5 Ru1 127.4(3) . . ?
C27 N5 Ru1 114.2(3) . . ?
C32 N6 C28 120.9(3) . . ?
C32 N6 Ru1 119.5(3) . . ?
C28 N6 Ru1 119.5(3) . . ?
C37 N7 C33 118.4(4) . . ?
C37 N7 Ru1 127.5(3) . . ?
C33 N7 Ru1 114.0(3) . . ?
N5 C23 C24 122.9(4) . . ?
N5 C23 H23A 118.5 . . ?
C24 C23 H23A 118.5 . . ?
C23 C24 C25 119.0(4) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 H25A 120.5 . . ?
C24 C25 H25A 120.5 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
N5 C27 C26 121.0(4) . . ?
N5 C27 C28 114.6(4) . . ?
C26 C27 C28 124.4(4) . . ?
N6 C28 C29 120.2(4) . . ?
N6 C28 C27 112.6(4) . . ?
C29 C28 C27 127.1(4) . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 C38 118.6(4) . . ?
C29 C30 C38 121.8(4) . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31A 120.3 . . ?
C30 C31 H31A 120.3 . . ?
N6 C32 C31 120.9(4) . . ?
N6 C32 C33 112.3(4) . . ?
C31 C32 C33 126.8(4) . . ?
N7 C33 C34 121.9(4) . . ?
N7 C33 C32 115.1(4) . . ?
C34 C33 C32 123.0(4) . . ?
C33 C34 C35 119.1(4) . . ?
C33 C34 H34A 120.5 . . ?
C35 C34 H34A 120.5 . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 H35A 120.5 . . ?
C34 C35 H35A 120.5 . . ?
C35 C36 C37 119.8(4) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
N7 C37 C36 121.8(4) . . ?
N7 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C42 C38 C39 118.4(4) . . ?
C42 C38 C30 120.7(4) . . ?
C39 C38 C30 120.8(4) . . ?
C40 C39 C38 119.5(4) . . ?
C40 C39 H39A 120.3 . . ?
C38 C39 H39A 120.3 . . ?
N8 C40 C39 120.9(4) . . ?
N8 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C41 N8 C40 120.3(4) . . ?
C41 N8 C43 120.5(4) . . ?
C40 N8 C43 119.2(4) . . ?
N8 C41 C42 121.0(4) . . ?
N8 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C41 C42 C38 119.9(4) . . ?
C41 C42 H42A 120.0 . . ?
C38 C42 H42A 120.0 . . ?
N8 C43 C44 110.4(5) . . ?
N8 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
N8 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F14' P1 F13' 94.8(12) . . ?
F14' P1 F15 98.3(8) . . ?
F13' P1 F15 110.5(8) . . ?
F14' P1 F12' 95.7(9) . . ?
F13' P1 F12' 91.8(11) . . ?
F15 P1 F12' 152.3(8) . . ?
F14' P1 F10 155.4(10) . . ?
F13' P1 F10 103.2(10) . . ?
F15 P1 F10 91.0(4) . . ?
F12' P1 F10 67.4(9) . . ?
F14' P1 F13 110.6(12) . . ?
F15 P1 F13 92.2(5) . . ?
F12' P1 F13 105.0(8) . . ?
F10 P1 F13 91.5(5) . . ?
F14' P1 F11' 95.2(11) . . ?
F13' P1 F11' 169.2(12) . . ?
F15 P1 F11' 63.7(9) . . ?
F12' P1 F11' 91.5(9) . . ?
F10 P1 F11' 68.7(8) . . ?
F13 P1 F11' 147.3(13) . . ?
F14' P1 F12 80.0(8) . . ?
F13' P1 F12 70.5(8) . . ?
F15 P1 F12 178.2(4) . . ?
F10 P1 F12 90.2(4) . . ?
F13 P1 F12 89.2(5) . . ?
F11' P1 F12 115.6(9) . . ?
F14' P1 F11 66.5(11) . . ?
F13' P1 F11 154.3(9) . . ?
F15 P1 F11 90.3(3) . . ?
F12' P1 F11 73.7(7) . . ?
F10 P1 F11 90.9(3) . . ?
F13 P1 F11 176.5(4) . . ?
F12 P1 F11 88.3(4) . . ?
F13' P1 F14 78.1(11) . . ?
F15 P1 F14 89.2(5) . . ?
F12' P1 F14 112.0(9) . . ?
F10 P1 F14 178.6(4) . . ?
F13 P1 F14 89.9(5) . . ?
F11' P1 F14 110.1(9) . . ?
F12 P1 F14 89.6(5) . . ?
F11 P1 F14 87.7(4) . . ?
F14' P1 F15' 91.3(9) . . ?
F13' P1 F15' 85.6(10) . . ?
F12' P1 F15' 172.7(10) . . ?
F10 P1 F15' 106.5(7) . . ?
F13 P1 F15' 70.5(8) . . ?
F11' P1 F15' 89.8(9) . . ?
F12 P1 F15' 153.6(7) . . ?
F11 P1 F15' 111.2(8) . . ?
F14 P1 F15' 74.2(7) . . ?
F14' P1 F10' 178.5(10) . . ?
F13' P1 F10' 85.3(10) . . ?
F15 P1 F10' 80.3(7) . . ?
F12' P1 F10' 85.7(9) . . ?
F13 P1 F10' 69.0(11) . . ?
F11' P1 F10' 84.7(10) . . ?
F12 P1 F10' 101.4(7) . . ?
F11 P1 F10' 113.9(11) . . ?
F14 P1 F10' 155.8(11) . . ?
F15' P1 F10' 87.2(11) . . ?
F20 P2 F22 90.4(4) . . ?
F20 P2 F24 89.1(4) . . ?
F22 P2 F24 91.6(4) . . ?
F20 P2 F25 89.5(4) . . ?
F22 P2 F25 89.1(4) . . ?
F24 P2 F25 178.5(5) . . ?
F20 P2 F23 91.9(5) . . ?
F22 P2 F23 177.3(5) . . ?
F24 P2 F23 89.9(3) . . ?
F25 P2 F23 89.5(4) . . ?
F20 P2 F21 177.7(5) . . ?
F22 P2 F21 89.2(4) . . ?
F24 P2 F21 88.6(4) . . ?
F25 P2 F21 92.8(4) . . ?
F23 P2 F21 88.5(5) . . ?
F25' P2' F20' 86(2) . . ?
F25' P2' F21' 174(2) . . ?
F20' P2' F21' 88(2) . . ?
F25' P2' F24' 95.3(19) . . ?
F20' P2' F24' 177(2) . . ?
F21' P2' F24' 89.9(18) . . ?
F25' P2' F22' 94(2) . . ?
F20' P2' F22' 96(2) . . ?
F21' P2' F22' 89.1(16) . . ?
F24' P2' F22' 87(2) . . ?
F25' P2' F23' 91(2) . . ?
F20' P2' F23' 83(2) . . ?
F21' P2' F23' 85.9(17) . . ?
F24' P2' F23' 94(2) . . ?
F22' P2' F23' 175(2) . . ?
F35 P3 F30 178.2(3) . . ?
F35 P3 F31 90.7(2) . . ?
F30 P3 F31 91.0(2) . . ?
F35 P3 F34 91.0(3) . . ?
F30 P3 F34 89.2(2) . . ?
F31 P3 F34 89.8(2) . . ?
F35 P3 F32 90.3(2) . . ?
F30 P3 F32 89.5(2) . . ?
F31 P3 F32 90.8(2) . . ?
F34 P3 F32 178.6(2) . . ?
F35 P3 F33 88.7(2) . . ?
F30 P3 F33 89.5(2) . . ?
F31 P3 F33 179.1(2) . . ?
F34 P3 F33 89.5(2) . . ?
F32 P3 F33 89.87(19) . . ?
F42' P4 F41 146.9(11) . . ?
F42' P4 F43 112.9(12) . . ?
F41 P4 F43 98.4(9) . . ?
F42' P4 F43' 101.3(13) . . ?
F41 P4 F43' 110.2(10) . . ?
F42' P4 F44 83.4(6) . . ?
F41 P4 F44 87.8(5) . . ?
F43 P4 F44 86.9(6) . . ?
F43' P4 F44 87.7(7) . . ?
F42' P4 F45 98.2(6) . . ?
F41 P4 F45 91.5(5) . . ?
F43 P4 F45 91.2(6) . . ?
F43' P4 F45 90.7(7) . . ?
F44 P4 F45 177.9(3) . . ?
F42' P4 F40' 97.6(11) . . ?
F41 P4 F40' 50.2(8) . . ?
F43 P4 F40' 148.5(11) . . ?
F43' P4 F40' 160.3(12) . . ?
F44 P4 F40' 88.9(5) . . ?
F45 P4 F40' 92.1(5) . . ?
F42' P4 F40 56.6(10) . . ?
F41 P4 F40 92.6(7) . . ?
F43 P4 F40 168.9(8) . . ?
F43' P4 F40 157.1(9) . . ?
F44 P4 F40 94.8(3) . . ?
F45 P4 F40 87.2(3) . . ?
F41 P4 F42 174.7(6) . . ?
F43 P4 F42 84.9(8) . . ?
F43' P4 F42 73.1(8) . . ?
F44 P4 F42 96.6(5) . . ?
F45 P4 F42 84.3(5) . . ?
F40' P4 F42 126.6(10) . . ?
F40 P4 F42 84.0(5) . . ?
F42' P4 F41' 174.6(7) . . ?
F43 P4 F41' 67.6(8) . . ?
F43' P4 F41' 79.4(9) . . ?
F44 P4 F41' 91.3(4) . . ?
F45 P4 F41' 87.1(4) . . ?
F40' P4 F41' 81.3(9) . . ?
F40 P4 F41' 123.2(6) . . ?
F42 P4 F41' 150.9(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N6 1.976(3) . ?
Ru1 N2 1.981(3) . ?
Ru1 N7 2.075(4) . ?
Ru1 N1 2.076(3) . ?
Ru1 N5 2.082(4) . ?
Ru1 N3 2.088(3) . ?
N1 C1 1.333(5) . ?
N1 C5 1.374(6) . ?
N2 C6 1.342(5) . ?
N2 C10 1.354(5) . ?
N3 C15 1.345(5) . ?
N3 C11 1.368(5) . ?
C1 C2 1.381(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.365(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.379(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.478(6) . ?
C6 C7 1.381(6) . ?
C7 C8 1.389(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.404(6) . ?
C8 C16 1.477(6) . ?
C9 C10 1.386(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.468(6) . ?
C11 C12 1.388(6) . ?
C12 C13 1.386(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.369(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.392(6) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C20 1.382(7) . ?
C16 C17 1.386(7) . ?
C17 C18 1.372(7) . ?
C17 H17A 0.9500 . ?
C18 N4 1.344(7) . ?
C18 H18A 0.9500 . ?
N4 C19 1.325(7) . ?
N4 C21 1.487(19) . ?
N4 C21' 1.60(5) . ?
C19 C20 1.372(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.510(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21' C22' 1.53(5) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
N5 C23 1.340(5) . ?
N5 C27 1.371(6) . ?
N6 C32 1.354(5) . ?
N6 C28 1.359(5) . ?
N7 C37 1.345(5) . ?
N7 C33 1.364(5) . ?
C23 C24 1.372(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.386(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.383(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.479(6) . ?
C28 C29 1.383(6) . ?
C29 C30 1.397(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.390(6) . ?
C30 C38 1.476(6) . ?
C31 C32 1.372(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.482(6) . ?
C33 C34 1.383(6) . ?
C34 C35 1.388(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.377(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.386(7) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C42 1.381(6) . ?
C38 C39 1.391(6) . ?
C39 C40 1.366(7) . ?
C39 H39A 0.9500 . ?
C40 N8 1.349(6) . ?
C40 H40A 0.9500 . ?
N8 C41 1.339(6) . ?
N8 C43 1.486(6) . ?
C41 C42 1.365(7) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.500(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
P1 F14' 1.495(18) . ?
P1 F13' 1.56(2) . ?
P1 F15 1.566(6) . ?
P1 F12' 1.567(17) . ?
P1 F10 1.570(8) . ?
P1 F13 1.573(11) . ?
P1 F11' 1.584(13) . ?
P1 F12 1.617(7) . ?
P1 F11 1.619(6) . ?
P1 F14 1.627(9) . ?
P1 F15' 1.632(18) . ?
P1 F10' 1.718(16) . ?
P2 F20 1.568(7) . ?
P2 F22 1.581(6) . ?
P2 F24 1.590(6) . ?
P2 F25 1.590(6) . ?
P2 F23 1.591(7) . ?
P2 F21 1.641(8) . ?
P2' F25' 1.43(3) . ?
P2' F20' 1.48(4) . ?
P2' F21' 1.57(3) . ?
P2' F24' 1.62(3) . ?
P2' F22' 1.67(3) . ?
P2' F23' 1.69(4) . ?
P3 F35 1.581(4) . ?
P3 F30 1.584(4) . ?
P3 F31 1.587(4) . ?
P3 F34 1.589(4) . ?
P3 F32 1.595(4) . ?
P3 F33 1.603(3) . ?
P4 F42' 1.399(12) . ?
P4 F41 1.463(9) . ?
P4 F43 1.533(11) . ?
P4 F43' 1.574(14) . ?
P4 F44 1.592(4) . ?
P4 F45 1.595(4) . ?
P4 F40' 1.606(12) . ?
P4 F40 1.620(7) . ?
P4 F42 1.685(9) . ?
P4 F41' 1.744(12) . ?
