#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/81/7018186.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_7018186
loop_
_publ_author_name
'Brietzke, Thomas'
'Mickler, Wulfhard'
'Kelling, Alexandra'
'Holdt, Hans-Jürgen'
_publ_section_title
;
 Mono- and dinuclear ruthenium(ii) 1,6,7,12-tetraazaperylene complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2788
_journal_page_last               2797
_journal_paper_doi               10.1039/c2dt11805j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C36 H24 N8 Ru1 2+ , F12 P2 2- , C1 H1.5 N0.5 , C3.5 H4'
_chemical_formula_sum            'C40.5 H29.5 F12 N8.5 P2 Ru'
_chemical_formula_weight         1026.24
_chemical_name_common
;
bis(2,2'-Bipyridyl)(1,6,7,12-tetraazaperylene)-ruthenium(ii)
bis(hexafluorophosphate)
;
_chemical_name_systematic
;
bis(2,2'-Bipyridyl)(1,6,7,12-tetraazaperylene)-ruthenium(ii)
bis(hexafluorophosphate)

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.174(9)
_cell_angle_beta                 76.325(9)
_cell_angle_gamma                83.086(9)
_cell_formula_units_Z            2
_cell_length_a                   10.9023(13)
_cell_length_b                   12.5034(14)
_cell_length_c                   16.7340(18)
_cell_measurement_reflns_used    17578
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      1.68
_cell_volume                     2147.3(4)
_computing_cell_refinement       'X-AREA (Stoe, 2002)'
_computing_data_collection       'X-AREA (Stoe, 2006)'
_computing_data_reduction        'X-RED32 (Stoe, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      ' 180 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method, delta omega = 1.0 deg'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13509
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.53
_exptl_absorpt_correction_T_max  0.6994
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.850
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.690
_platon_squeeze_details
;
;
_refine_diff_density_max         0.515
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         7096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0402
_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)+(0.0568P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                5881
_reflns_number_total             7096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11805j.txt
_cod_data_source_block           brie4i
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C40.50 H29.50 F12 N8.50 P2 Ru'
_cod_database_code               7018186
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1628(3) 1.0567(2) 0.7483(2) 0.0454(8) Uani 1 1 d . . .
H1 H 0.1655 1.0491 0.8045 0.054 Uiso 1 1 calc R . .
C2 C 0.1599(4) 1.1588(3) 0.6991(2) 0.0525(9) Uani 1 1 d . . .
H2 H 0.1603 1.2196 0.7220 0.063 Uiso 1 1 calc R . .
C3 C 0.1509(4) 1.2761(3) 0.5551(3) 0.0617(10) Uani 1 1 d . . .
H3 H 0.1493 1.3421 0.5718 0.074 Uiso 1 1 calc R . .
C4 C 0.1482(4) 1.2768(3) 0.4745(2) 0.0640(11) Uani 1 1 d . . .
H4 H 0.1431 1.3452 0.4379 0.077 Uiso 1 1 calc R . .
C5 C 0.1736(4) 0.8963(4) 0.3582(2) 0.0660(11) Uani 1 1 d . . .
H5 H 0.1791 0.9006 0.3012 0.079 Uiso 1 1 calc R . .
C6 C 0.1704(4) 0.7939(4) 0.4103(3) 0.0666(11) Uani 1 1 d . . .
H6 H 0.1735 0.7313 0.3889 0.080 Uiso 1 1 calc R . .
C7 C 0.1553(4) 0.6860(3) 0.5594(2) 0.0635(10) Uani 1 1 d . . .
H7 H 0.1529 0.6192 0.5448 0.076 Uiso 1 1 calc R . .
C8 C 0.1520(4) 0.6866(3) 0.6402(2) 0.0543(9) Uani 1 1 d . . .
H8 H 0.1479 0.6199 0.6796 0.065 Uiso 1 1 calc R . .
C9 C 0.1591(3) 0.9757(2) 0.63798(19) 0.0381(7) Uani 1 1 d . . .
C10 C 0.1573(3) 1.0791(2) 0.5819(2) 0.0415(7) Uani 1 1 d . . .
C11 C 0.1570(3) 1.0881(3) 0.4955(2) 0.0453(8) Uani 1 1 d . . .
C12 C 0.1625(3) 0.9861(3) 0.4645(2) 0.0467(8) Uani 1 1 d . . .
C13 C 0.1613(3) 0.8832(3) 0.52365(19) 0.0437(7) Uani 1 1 d . . .
C14 C 0.1576(3) 0.8769(2) 0.60893(19) 0.0400(7) Uani 1 1 d . . .
C15 C 0.1562(3) 1.1750(3) 0.6131(2) 0.0491(8) Uani 1 1 d . . .
C16 C 0.1623(4) 0.7846(3) 0.4962(2) 0.0544(9) Uani 1 1 d . . .
C17 C 0.4412(3) 0.8392(3) 0.7091(2) 0.0478(8) Uani 1 1 d . . .
H17 H 0.4135 0.9126 0.6920 0.057 Uiso 1 1 calc R . .
C18 C 0.5674(3) 0.8099(3) 0.6898(2) 0.0576(9) Uani 1 1 d . . .
H18 H 0.6243 0.8628 0.6601 0.069 Uiso 1 1 calc R . .
C19 C 0.6103(4) 0.7014(3) 0.7145(3) 0.0627(10) Uani 1 1 d . . .
H19 H 0.6960 0.6798 0.7018 0.075 Uiso 1 1 calc R . .
C20 C 0.5225(3) 0.6255(3) 0.7588(2) 0.0568(9) Uani 1 1 d . . .
H20 H 0.5491 0.5521 0.7771 0.068 Uiso 1 1 calc R . .
C21 C 0.3960(3) 0.6585(3) 0.7758(2) 0.0438(7) Uani 1 1 d . . .
C22 C 0.2952(3) 0.5844(2) 0.8204(2) 0.0446(7) Uani 1 1 d . . .
C23 C 0.3171(4) 0.4713(3) 0.8446(3) 0.0599(10) Uani 1 1 d . . .
H23 H 0.3984 0.4381 0.8334 0.072 Uiso 1 1 calc R . .
C24 C 0.2140(4) 0.4081(3) 0.8863(3) 0.0652(11) Uani 1 1 d . . .
H24 H 0.2258 0.3318 0.9033 0.078 Uiso 1 1 calc R . .
C25 C 0.0968(4) 0.4589(3) 0.9015(2) 0.0557(9) Uani 1 1 d . . .
H25 H 0.0278 0.4176 0.9299 0.067 Uiso 1 1 calc R . .
C26 C 0.0798(3) 0.5711(3) 0.8751(2) 0.0472(8) Uani 1 1 d . . .
H26 H -0.0014 0.6049 0.8854 0.057 Uiso 1 1 calc R . .
C27 C 0.2667(3) 0.8329(3) 0.9324(2) 0.0468(8) Uani 1 1 d . . .
H27 H 0.3461 0.8286 0.8970 0.056 Uiso 1 1 calc R . .
C28 C 0.2597(4) 0.8422(3) 1.0137(2) 0.0551(9) Uani 1 1 d . . .
H28 H 0.3327 0.8453 1.0325 0.066 Uiso 1 1 calc R . .
C29 C 0.1431(4) 0.8467(3) 1.0663(2) 0.0558(9) Uani 1 1 d . . .
H29 H 0.1358 0.8502 1.1221 0.067 Uiso 1 1 calc R . .
C30 C 0.0369(4) 0.8462(3) 1.0357(2) 0.0505(8) Uani 1 1 d . . .
H30 H -0.0430 0.8503 1.0705 0.061 Uiso 1 1 calc R . .
C31 C 0.0495(3) 0.8394(2) 0.95254(19) 0.0398(7) Uani 1 1 d . . .
C32 C -0.0583(3) 0.8449(2) 0.91231(19) 0.0397(7) Uani 1 1 d . . .
C33 C -0.1815(3) 0.8715(3) 0.9489(2) 0.0496(8) Uani 1 1 d . . .
H33 H -0.2019 0.8809 1.0041 0.059 Uiso 1 1 calc R . .
C34 C -0.2746(3) 0.8844(3) 0.9037(3) 0.0575(10) Uani 1 1 d . . .
H34 H -0.3582 0.9024 0.9278 0.069 Uiso 1 1 calc R . .
C35 C -0.2418(3) 0.8701(3) 0.8226(3) 0.0588(10) Uani 1 1 d . . .
H35 H -0.3028 0.8807 0.7903 0.071 Uiso 1 1 calc R . .
C36 C -0.1188(3) 0.8401(3) 0.7891(2) 0.0504(8) Uani 1 1 d . . .
H36 H -0.0983 0.8276 0.7347 0.060 Uiso 1 1 calc R . .
F1 F -0.2425(2) 1.4408(2) 0.7364(2) 0.0940(9) Uani 1 1 d . . .
F2 F 0.0545(2) 1.42638(19) 0.71510(19) 0.0808(7) Uani 1 1 d . . .
F3 F -0.0882(2) 1.30544(16) 0.72521(15) 0.0695(6) Uani 1 1 d . . .
F4 F -0.0773(3) 1.4616(2) 0.62622(16) 0.0982(9) Uani 1 1 d . . .
F5 F -0.1002(3) 1.56033(17) 0.72636(18) 0.0827(8) Uani 1 1 d . . .
F6 F -0.1096(3) 1.4027(2) 0.82437(16) 0.0822(7) Uani 1 1 d . . .
F7 F 0.3125(2) 1.1427(3) 0.85141(18) 0.0904(8) Uani 1 1 d . A .
F8 F 0.6129(2) 1.1205(2) 0.8178(2) 0.0956(9) Uani 1 1 d . A .
F9A F 0.4524(5) 1.0318(6) 0.9105(6) 0.118(3) Uani 0.70 1 d P A 1
F10A F 0.4675(7) 1.0592(10) 0.7705(8) 0.142(3) Uani 0.70 1 d P A 1
F11A F 0.4679(7) 1.2394(7) 0.7632(6) 0.132(3) Uani 0.70 1 d P A 1
F12A F 0.4517(5) 1.2085(7) 0.8993(5) 0.0970(17) Uani 0.70 1 d P A 1
F9B F 0.4680(16) 1.0040(10) 0.8349(18) 0.127(6) Uani 0.30 1 d P A 2
F10B F 0.4600(15) 1.159(2) 0.7353(7) 0.130(6) Uani 0.30 1 d P A 2
F11B F 0.4672(15) 1.2507(10) 0.831(2) 0.137(6) Uani 0.30 1 d P A 2
F12B F 0.4721(11) 1.107(2) 0.9218(6) 0.105(5) Uani 0.30 1 d P A 2
N1 N 0.1621(2) 0.96278(19) 0.71897(16) 0.0380(6) Uani 1 1 d . . .
N2 N 0.1525(3) 1.1852(3) 0.44238(18) 0.0558(8) Uani 1 1 d . . .
N3 N 0.1695(3) 0.9926(3) 0.38351(18) 0.0579(8) Uani 1 1 d . . .
N4 N 0.1545(2) 0.7821(2) 0.66711(16) 0.0404(6) Uani 1 1 d . . .
N5 N 0.3549(2) 0.7659(2) 0.75200(16) 0.0393(6) Uani 1 1 d . . .
N6 N 0.1783(2) 0.6339(2) 0.83445(16) 0.0400(6) Uani 1 1 d . . .
N7 N 0.1638(2) 0.82960(18) 0.90157(16) 0.0379(6) Uani 1 1 d . . .
N8 N -0.0265(2) 0.82799(19) 0.83227(16) 0.0401(6) Uani 1 1 d . . .
P1 P -0.09474(10) 1.43287(7) 0.72569(6) 0.0538(2) Uani 1 1 d . . .
P2 P 0.46412(10) 1.13276(8) 0.83201(7) 0.0572(3) Uani 1 1 d . . .
Ru1 Ru 0.16366(2) 0.801111(19) 0.784561(15) 0.03489(10) Uani 1 1 d . . .
N9 N 0.5000 1.0000 0.5000 0.164(4) Uani 1 2 d S . .
C41 C 0.5057(10) 1.0937(12) 0.5217(7) 0.103(4) Uani 0.50 1 d P . .
C42 C 0.5025(10) 1.2112(11) 0.5329(10) 0.116(4) Uani 0.50 1 d P . .
H42C H 0.5294 1.2102 0.5837 0.174 Uiso 0.50 1 calc PR . .
H42B H 0.4178 1.2444 0.5364 0.174 Uiso 0.50 1 calc PR . .
H42A H 0.5582 1.2531 0.4856 0.174 Uiso 0.50 1 calc PR . .
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'
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
C2 C1 N1 122.9(3) .
C1 C2 C15 120.9(3) .
C4 C3 C15 119.4(4) .
C3 C4 N2 125.5(3) .
N3 C5 C6 124.8(3) .
C5 C6 C16 119.0(4) .
C8 C7 C16 121.5(3) .
C7 C8 N4 122.8(3) .
N1 C9 C10 123.4(3) .
N1 C9 C14 116.5(2) .
C10 C9 C14 120.0(3) .
C9 C10 C15 118.5(3) .
C9 C10 C11 121.2(3) .
C15 C10 C11 120.3(3) .
N2 C11 C10 121.8(3) .
N2 C11 C12 119.4(3) .
C10 C11 C12 118.8(3) .
N3 C12 C13 122.1(3) .
N3 C12 C11 119.7(3) .
C13 C12 C11 118.2(3) .
C14 C13 C16 118.8(3) .
C14 C13 C12 121.8(3) .
C16 C13 C12 119.4(3) .
N4 C14 C13 123.9(3) .
N4 C14 C9 116.2(3) .
C13 C14 C9 119.9(3) .
C3 C15 C2 127.0(3) .
C3 C15 C10 116.2(3) .
C2 C15 C10 116.8(3) .
C6 C16 C13 117.2(3) .
C6 C16 C7 126.7(4) .
C13 C16 C7 116.1(3) .
N5 C17 C18 122.6(3) .
C17 C18 C19 119.6(3) .
C18 C19 C20 118.3(3) .
C21 C20 C19 120.1(3) .
N5 C21 C20 121.1(3) .
N5 C21 C22 114.4(3) .
C20 C21 C22 124.4(3) .
N6 C22 C23 121.8(3) .
N6 C22 C21 115.2(3) .
C23 C22 C21 123.1(3) .
C22 C23 C24 118.4(4) .
C25 C24 C23 119.4(3) .
C24 C25 C26 120.0(3) .
N6 C26 C25 121.6(3) .
N7 C27 C28 123.2(3) .
C29 C28 C27 118.5(3) .
C28 C29 C30 119.3(3) .
C29 C30 C31 119.7(3) .
N7 C31 C30 121.5(3) .
N7 C31 C32 114.7(3) .
C30 C31 C32 123.9(3) .
N8 C32 C33 121.2(3) .
N8 C32 C31 114.8(3) .
C33 C32 C31 123.9(3) .
C32 C33 C34 119.9(3) .
C35 C34 C33 118.8(3) .
C34 C35 C36 119.7(3) .
N8 C36 C35 122.2(3) .
C9 N1 C1 117.5(2) .
C9 N1 Ru1 114.2(2) .
C1 N1 Ru1 128.4(2) .
C11 N2 C4 116.8(3) .
C12 N3 C5 117.4(3) .
C14 N4 C8 116.8(3) .
C14 N4 Ru1 113.9(2) .
C8 N4 Ru1 129.2(2) .
C17 N5 C21 118.3(3) .
C17 N5 Ru1 125.7(2) .
C21 N5 Ru1 116.0(2) .
C22 N6 C26 118.8(3) .
C22 N6 Ru1 115.82(19) .
C26 N6 Ru1 125.3(2) .
C31 N7 C27 117.8(3) .
C31 N7 Ru1 115.8(2) .
C27 N7 Ru1 126.3(2) .
C36 N8 C32 118.2(3) .
C36 N8 Ru1 125.7(2) .
C32 N8 Ru1 115.8(2) .
F1 P1 F6 90.50(17) .
F1 P1 F4 90.44(18) .
F6 P1 F4 178.85(18) .
F1 P1 F3 90.62(15) .
F6 P1 F3 89.91(14) .
F4 P1 F3 89.42(14) .
F1 P1 F2 179.27(16) .
F6 P1 F2 89.34(16) .
F4 P1 F2 89.73(18) .
F3 P1 F2 90.09(14) .
F1 P1 F5 89.81(15) .
F6 P1 F5 89.93(15) .
F4 P1 F5 90.74(15) .
F3 P1 F5 179.54(16) .
F2 P1 F5 89.47(14) .
F11B P2 F12B 88.4(12) .
F11B P2 F10A 139.0(13) .
F12B P2 F10A 132.3(10) .
F11B P2 F11A 45.8(11) .
F12B P2 F11A 134.0(10) .
F10A P2 F11A 93.2(6) .
F11B P2 F8 89.3(6) .
F12B P2 F8 82.5(5) .
F10A P2 F8 91.0(3) .
F11A P2 F8 91.9(3) .
F11B P2 F9A 128.0(13) .
F12B P2 F9A 40.4(8) .
F10A P2 F9A 92.9(5) .
F11A P2 F9A 173.2(5) .
F8 P2 F9A 90.8(2) .
F11B P2 F10B 92.2(12) .
F12B P2 F10B 178.2(8) .
F10A P2 F10B 47.1(8) .
F11A P2 F10B 46.4(9) .
F8 P2 F10B 95.8(6) .
F9A P2 F10B 139.4(11) .
F11B P2 F9B 176.8(11) .
F12B P2 F9B 89.9(11) .
F10A P2 F9B 42.5(8) .
F11A P2 F9B 135.7(10) .
F8 P2 F9B 87.9(6) .
F9A P2 F9B 50.6(8) .
F10B P2 F9B 89.5(12) .
F11B P2 F7 91.2(6) .
F12B P2 F7 94.6(5) .
F10A P2 F7 90.5(3) .
F11A P2 F7 90.4(3) .
F8 P2 F7 177.13(18) .
F9A P2 F7 86.7(2) .
F10B P2 F7 87.0(6) .
F9B P2 F7 91.6(6) .
F11B P2 F12A 42.4(11) .
F12B P2 F12A 47.1(9) .
F10A P2 F12A 176.5(4) .
F11A P2 F12A 87.9(4) .
F8 P2 F12A 92.3(2) .
F9A P2 F12A 85.7(4) .
F10B P2 F12A 133.7(10) .
F9B P2 F12A 136.4(10) .
F7 P2 F12A 86.1(2) .
N5 Ru1 N8 172.95(9) .
N5 Ru1 N1 96.89(10) .
N8 Ru1 N1 87.76(9) .
N5 Ru1 N6 78.52(10) .
N8 Ru1 N6 97.45(10) .
N1 Ru1 N6 171.98(10) .
N5 Ru1 N4 87.36(10) .
N8 Ru1 N4 98.75(10) .
N1 Ru1 N4 79.10(10) .
N6 Ru1 N4 94.04(10) .
N5 Ru1 N7 95.65(10) .
N8 Ru1 N7 78.42(10) .
N1 Ru1 N7 97.89(9) .
N6 Ru1 N7 89.15(10) .
N4 Ru1 N7 176.00(10) .
C41 N9 C41 179.998(4) 2_676
N9 C41 C42 169.7(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.345(4) .
C1 N1 1.378(4) .
C2 C15 1.414(5) .
C3 C4 1.354(6) .
C3 C15 1.403(4) .
C4 N2 1.368(5) .
C5 N3 1.361(5) .
C5 C6 1.365(6) .
C6 C16 1.398(5) .
C7 C8 1.346(5) .
C7 C16 1.417(5) .
C8 N4 1.378(4) .
C9 N1 1.334(4) .
C9 C10 1.405(4) .
C9 C14 1.434(4) .
C10 C15 1.415(5) .
C10 C11 1.425(5) .
C11 N2 1.326(4) .
C11 C12 1.478(5) .
C12 N3 1.323(4) .
C12 C13 1.422(4) .
C13 C14 1.402(4) .
C13 C16 1.413(5) .
C14 N4 1.340(4) .
C17 N5 1.346(4) .
C17 C18 1.363(5) .
C18 C19 1.379(5) .
C19 C20 1.383(5) .
C20 C21 1.373(5) .
C21 N5 1.359(4) .
C21 C22 1.466(4) .
C22 N6 1.342(4) .
C22 C23 1.383(5) .
C23 C24 1.398(5) .
C24 C25 1.352(6) .
C25 C26 1.370(5) .
C26 N6 1.355(4) .
C27 N7 1.349(4) .
C27 C28 1.377(5) .
C28 C29 1.368(6) .
C29 C30 1.373(5) .
C30 C31 1.388(5) .
C31 N7 1.344(4) .
C31 C32 1.474(4) .
C32 N8 1.363(4) .
C32 C33 1.375(4) .
C33 C34 1.377(5) .
C34 C35 1.368(6) .
C35 C36 1.371(5) .
C36 N8 1.345(4) .
F1 P1 1.572(3) .
F2 P1 1.589(3) .
F3 P1 1.588(2) .
F4 P1 1.586(3) .
F5 P1 1.590(2) .
F6 P1 1.577(3) .
F7 P2 1.603(3) .
F8 P2 1.577(3) .
F9A P2 1.582(5) .
F10A P2 1.528(5) .
F11A P2 1.538(5) .
F12A P2 1.610(5) .
F9B P2 1.595(11) .
F10B P2 1.584(12) .
F11B P2 1.474(10) .
F12B P2 1.481(9) .
N1 Ru1 2.057(2) .
N4 Ru1 2.062(3) .
N5 Ru1 2.048(3) .
N6 Ru1 2.060(2) .
N7 Ru1 2.073(3) .
N8 Ru1 2.056(3) .
N9 C41 1.319(17) 2_676
N9 C41 1.319(17) .
C41 C42 1.520(18) .
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
N1 C1 C2 C15 -0.2(5) .
C15 C3 C4 N2 -1.2(6) .
N3 C5 C6 C16 -0.1(7) .
C16 C7 C8 N4 0.4(6) .
N1 C9 C10 C15 -1.3(5) .
C14 C9 C10 C15 178.7(3) .
N1 C9 C10 C11 178.6(3) .
C14 C9 C10 C11 -1.4(4) .
C9 C10 C11 N2 178.5(3) .
C15 C10 C11 N2 -1.7(5) .
C9 C10 C11 C12 -1.9(4) .
C15 C10 C11 C12 178.0(3) .
N2 C11 C12 N3 3.5(5) .
C10 C11 C12 N3 -176.2(3) .
N2 C11 C12 C13 -177.1(3) .
C10 C11 C12 C13 3.2(4) .
N3 C12 C13 C14 178.1(3) .
C11 C12 C13 C14 -1.3(4) .
N3 C12 C13 C16 -2.6(5) .
C11 C12 C13 C16 177.9(3) .
C16 C13 C14 N4 -0.3(5) .
C12 C13 C14 N4 179.0(3) .
C16 C13 C14 C9 178.8(3) .
C12 C13 C14 C9 -1.9(5) .
N1 C9 C14 N4 2.5(4) .
C10 C9 C14 N4 -177.5(3) .
N1 C9 C14 C13 -176.6(3) .
C10 C9 C14 C13 3.4(4) .
C4 C3 C15 C2 179.8(4) .
C4 C3 C15 C10 -0.5(5) .
C1 C2 C15 C3 179.0(4) .
C1 C2 C15 C10 -0.8(5) .
C9 C10 C15 C3 -178.3(3) .
C11 C10 C15 C3 1.8(5) .
C9 C10 C15 C2 1.4(5) .
C11 C10 C15 C2 -178.4(3) .
C5 C6 C16 C13 -1.6(6) .
C5 C6 C16 C7 178.6(4) .
C14 C13 C16 C6 -177.8(3) .
C12 C13 C16 C6 2.8(5) .
C14 C13 C16 C7 2.0(5) .
C12 C13 C16 C7 -177.3(3) .
C8 C7 C16 C6 177.8(4) .
C8 C7 C16 C13 -2.1(6) .
N5 C17 C18 C19 0.0(6) .
C17 C18 C19 C20 -0.2(6) .
C18 C19 C20 C21 1.2(6) .
C19 C20 C21 N5 -2.0(6) .
C19 C20 C21 C22 178.4(3) .
N5 C21 C22 N6 -2.9(4) .
C20 C21 C22 N6 176.7(3) .
N5 C21 C22 C23 175.5(3) .
C20 C21 C22 C23 -4.9(6) .
N6 C22 C23 C24 -1.2(6) .
C21 C22 C23 C24 -179.6(3) .
C22 C23 C24 C25 0.0(6) .
C23 C24 C25 C26 0.9(6) .
C24 C25 C26 N6 -0.7(6) .
N7 C27 C28 C29 1.0(5) .
C27 C28 C29 C30 -2.5(5) .
C28 C29 C30 C31 0.9(5) .
C29 C30 C31 N7 2.3(4) .
C29 C30 C31 C32 -176.3(3) .
N7 C31 C32 N8 6.3(3) .
C30 C31 C32 N8 -175.1(3) .
N7 C31 C32 C33 -169.7(3) .
C30 C31 C32 C33 8.9(4) .
N8 C32 C33 C34 -1.7(4) .
C31 C32 C33 C34 174.1(3) .
C32 C33 C34 C35 0.0(5) .
C33 C34 C35 C36 2.1(5) .
C34 C35 C36 N8 -2.7(5) .
C10 C9 N1 C1 0.3(4) .
C14 C9 N1 C1 -179.6(3) .
C10 C9 N1 Ru1 179.9(2) .
C14 C9 N1 Ru1 -0.1(3) .
C2 C1 N1 C9 0.4(5) .
C2 C1 N1 Ru1 -179.0(3) .
C10 C11 N2 C4 0.0(5) .
C12 C11 N2 C4 -179.6(3) .
C3 C4 N2 C11 1.5(6) .
C13 C12 N3 C5 0.9(5) .
C11 C12 N3 C5 -179.6(3) .
C6 C5 N3 C12 0.4(6) .
C13 C14 N4 C8 -1.4(4) .
C9 C14 N4 C8 179.5(3) .
C13 C14 N4 Ru1 175.5(2) .
C9 C14 N4 Ru1 -3.6(3) .
C7 C8 N4 C14 1.4(5) .
C7 C8 N4 Ru1 -175.0(3) .
C18 C17 N5 C21 -0.8(5) .
C18 C17 N5 Ru1 179.8(3) .
C20 C21 N5 C17 1.8(5) .
C22 C21 N5 C17 -178.6(3) .
C20 C21 N5 Ru1 -178.8(3) .
C22 C21 N5 Ru1 0.9(4) .
C23 C22 N6 C26 1.4(5) .
C21 C22 N6 C26 179.9(3) .
C23 C22 N6 Ru1 -174.9(3) .
C21 C22 N6 Ru1 3.6(4) .
C25 C26 N6 C22 -0.4(5) .
C25 C26 N6 Ru1 175.5(3) .
C30 C31 N7 C27 -3.7(4) .
C32 C31 N7 C27 174.9(2) .
C30 C31 N7 Ru1 172.7(2) .
C32 C31 N7 Ru1 -8.7(3) .
C28 C27 N7 C31 2.1(4) .
C28 C27 N7 Ru1 -173.8(2) .
C35 C36 N8 C32 1.0(4) .
C35 C36 N8 Ru1 -172.5(3) .
C33 C32 N8 C36 1.2(4) .
C31 C32 N8 C36 -175.0(2) .
C33 C32 N8 Ru1 175.3(2) .
C31 C32 N8 Ru1 -0.9(3) .
C17 N5 Ru1 N8 -124.2(8) .
C21 N5 Ru1 N8 56.4(9) .
C17 N5 Ru1 N1 6.8(3) .
C21 N5 Ru1 N1 -172.6(2) .
C17 N5 Ru1 N6 -179.8(3) .
C21 N5 Ru1 N6 0.7(2) .
C17 N5 Ru1 N4 85.5(3) .
C21 N5 Ru1 N4 -93.9(2) .
C17 N5 Ru1 N7 -91.9(3) .
C21 N5 Ru1 N7 88.7(2) .
C36 N8 Ru1 N5 -156.2(7) .
C32 N8 Ru1 N5 30.2(9) .
C36 N8 Ru1 N1 72.3(2) .
C32 N8 Ru1 N1 -101.3(2) .
C36 N8 Ru1 N6 -101.6(2) .
C32 N8 Ru1 N6 84.8(2) .
C36 N8 Ru1 N4 -6.3(3) .
C32 N8 Ru1 N4 -179.90(18) .
C36 N8 Ru1 N7 170.8(3) .
C32 N8 Ru1 N7 -2.77(18) .
C9 N1 Ru1 N5 84.6(2) .
C1 N1 Ru1 N5 -95.9(3) .
C9 N1 Ru1 N8 -100.7(2) .
C1 N1 Ru1 N8 78.8(3) .
C9 N1 Ru1 N6 30.1(8) .
C1 N1 Ru1 N6 -150.4(6) .
C9 N1 Ru1 N4 -1.3(2) .
C1 N1 Ru1 N4 178.1(3) .
C9 N1 Ru1 N7 -178.7(2) .
C1 N1 Ru1 N7 0.8(3) .
C22 N6 Ru1 N5 -2.4(2) .
C26 N6 Ru1 N5 -178.4(3) .
C22 N6 Ru1 N8 -176.5(2) .
C26 N6 Ru1 N8 7.4(3) .
C22 N6 Ru1 N1 53.2(8) .
C26 N6 Ru1 N1 -122.9(7) .
C22 N6 Ru1 N4 84.1(2) .
C26 N6 Ru1 N4 -92.0(3) .
C22 N6 Ru1 N7 -98.3(2) .
C26 N6 Ru1 N7 85.6(3) .
C14 N4 Ru1 N5 -94.8(2) .
C8 N4 Ru1 N5 81.6(3) .
C14 N4 Ru1 N8 88.7(2) .
C8 N4 Ru1 N8 -94.8(3) .
C14 N4 Ru1 N1 2.7(2) .
C8 N4 Ru1 N1 179.2(3) .
C14 N4 Ru1 N6 -173.1(2) .
C8 N4 Ru1 N6 3.3(3) .
C14 N4 Ru1 N7 43.9(15) .
C8 N4 Ru1 N7 -139.6(13) .
C31 N7 Ru1 N5 -169.78(19) .
C27 N7 Ru1 N5 6.3(2) .
C31 N7 Ru1 N8 6.38(18) .
C27 N7 Ru1 N8 -177.6(2) .
C31 N7 Ru1 N1 92.45(19) .
C27 N7 Ru1 N1 -91.5(2) .
C31 N7 Ru1 N6 -91.40(19) .
C27 N7 Ru1 N6 84.6(2) .
C31 N7 Ru1 N4 51.6(14) .
C27 N7 Ru1 N4 -132.3(13) .
C41 N9 C41 C42 -169(48) 2_676
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 0.500 0.000 170 53 ' '
2 0.500 0.500 0.500 166 43 ' '
