#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/83/1518313.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_1518313
loop_
_publ_author_name
'Kumar, Sreedhar V.'
'Lo, Warrick K.C.'
'Brooks, Heather J.L.'
'Crowley, James D.'
_publ_section_title
;
 Synthesis, structure, stability and antimicrobial activity of a
 ruthenium(II) helicate derived from a bis-bidentate "click"
 pyridyl-1,2,3-triazole ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.1016/j.ica.2014.10.011
_journal_volume                  425
_journal_year                    2015
_chemical_formula_sum            'C72 H68 F24 N26 O2 P4 Ru2'
_chemical_formula_weight         2111.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 92.563(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0070(11)
_cell_length_b                   14.6606(12)
_cell_length_c                   26.5700(12)
_cell_measurement_reflns_used    4463
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6830
_cell_measurement_theta_min      3.4610
_cell_volume                     9342.1(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38067
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         76.61
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    4.200
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
 Highly disordered solvent dimethylformamide and water
 molecules. The number of electrons is consistent
 with six dimethylformamide and eight water molecules.
;
_refine_diff_density_max         1.998
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9706
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0958
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2509
_refine_ls_wR_factor_ref         0.2875
_reflns_number_gt                5287
_reflns_number_total             9706
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            vsk123.cif
_cod_data_source_block           vsk123
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               1518313
#BEGIN Tags that were not found in dictionaries:
_platon_squeeze_void_probe_radius 1.20
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
C1 C 0.4173(3) 0.3469(7) 0.4487(3) 0.048(2) Uani 1 1 d .
H1 H 0.4001 0.2904 0.4512 0.058 Uiso 1 1 calc R
C2 C 0.3872(4) 0.4251(8) 0.4579(3) 0.055(2) Uani 1 1 d .
H2 H 0.3500 0.4204 0.4659 0.066 Uiso 1 1 calc R
C3 C 0.4113(4) 0.5090(7) 0.4553(3) 0.049(2) Uani 1 1 d .
H3 H 0.3912 0.5616 0.4618 0.059 Uiso 1 1 calc R
C4 C 0.4661(3) 0.5142(7) 0.4428(3) 0.0465(19) Uani 1 1 d .
H4 H 0.4837 0.5705 0.4406 0.056 Uiso 1 1 calc R
C5 C 0.4952(3) 0.4340(6) 0.4334(3) 0.0389(16) Uani 1 1 d .
C6 C 0.5531(3) 0.4303(6) 0.4199(3) 0.0432(18) Uani 1 1 d .
C7 C 0.5961(3) 0.4902(6) 0.4154(3) 0.0413(17) Uani 1 1 d .
H7 H 0.5956 0.5530 0.4204 0.050 Uiso 1 1 calc R
C8 C 0.6984(3) 0.4664(8) 0.3986(3) 0.053(2) Uani 1 1 d .
H8A H 0.7001 0.5269 0.3840 0.063 Uiso 1 1 calc R
H8B H 0.7178 0.4245 0.3772 0.063 Uiso 1 1 calc R
C9 C 0.7258(3) 0.4666(7) 0.4512(3) 0.046(2) Uani 1 1 d .
C10 C 0.7393(6) 0.3852(8) 0.4757(4) 0.076(4) Uani 1 1 d .
H10 H 0.7337 0.3301 0.4588 0.091 Uiso 1 1 calc R
C11 C 0.7377(3) 0.5454(7) 0.4758(3) 0.053(2) Uani 1 1 d .
H11 H 0.7292 0.6007 0.4601 0.063 Uiso 1 1 calc R
C12 C 0.4249(4) 0.0999(7) 0.4116(4) 0.050(2) Uani 1 1 d .
H12 H 0.4217 0.1161 0.3778 0.061 Uiso 1 1 calc R
C13 C 0.3880(4) 0.0355(7) 0.4300(4) 0.054(2) Uani 1 1 d .
H13 H 0.3610 0.0086 0.4087 0.065 Uiso 1 1 calc R
C14 C 0.3926(4) 0.0132(8) 0.4794(4) 0.060(3) Uani 1 1 d .
H14 H 0.3680 -0.0287 0.4924 0.072 Uiso 1 1 calc R
C15 C 0.4324(4) 0.0513(7) 0.5097(4) 0.050(2) Uani 1 1 d .
H15 H 0.4362 0.0341 0.5434 0.060 Uiso 1 1 calc R
C16 C 0.4678(3) 0.1159(7) 0.4908(3) 0.0471(19) Uani 1 1 d .
C17 C 0.5124(3) 0.1637(6) 0.5201(3) 0.0457(19) Uani 1 1 d .
C18 C 0.5325(4) 0.1645(7) 0.5684(4) 0.055(2) Uani 1 1 d .
H18 H 0.5205 0.1298 0.5952 0.066 Uiso 1 1 calc R
C19 C 0.6119(4) 0.2503(8) 0.6122(4) 0.059(2) Uani 1 1 d .
H19A H 0.5927 0.2443 0.6434 0.070 Uiso 1 1 calc R
H19B H 0.6234 0.3134 0.6090 0.070 Uiso 1 1 calc R
C20 C 0.6624(4) 0.1901(7) 0.6142(3) 0.052(2) Uani 1 1 d .
C21 C 0.6934(4) 0.1754(9) 0.5715(4) 0.064(3) Uani 1 1 d .
H21 H 0.6839 0.2056 0.5416 0.077 Uiso 1 1 calc R
C22 C 0.4522(4) 0.2844(7) 0.3208(3) 0.047(2) Uani 1 1 d .
H22 H 0.4273 0.3136 0.3413 0.057 Uiso 1 1 calc R
C23 C 0.4428(4) 0.2872(7) 0.2688(4) 0.055(2) Uani 1 1 d .
H23 H 0.4119 0.3176 0.2546 0.066 Uiso 1 1 calc R
C24 C 0.4797(5) 0.2442(9) 0.2387(4) 0.068(3) Uani 1 1 d .
H24 H 0.4743 0.2459 0.2038 0.082 Uiso 1 1 calc R
C25 C 0.5247(4) 0.1988(8) 0.2603(4) 0.062(3) Uani 1 1 d .
H25 H 0.5503 0.1707 0.2401 0.074 Uiso 1 1 calc R
C26 C 0.5318(3) 0.1951(7) 0.3126(3) 0.049(2) Uani 1 1 d .
C27 C 0.5754(3) 0.1448(7) 0.3398(3) 0.0452(18) Uani 1 1 d .
C28 C 0.6189(4) 0.0905(6) 0.3267(4) 0.049(2) Uani 1 1 d .
H28 H 0.6295 0.0751 0.2945 0.059 Uiso 1 1 calc R
C29 C 0.6955(4) 0.0121(7) 0.3798(4) 0.051(2) Uani 1 1 d .
H29A H 0.6991 -0.0319 0.3529 0.062 Uiso 1 1 calc R
H29B H 0.6944 -0.0211 0.4113 0.062 Uiso 1 1 calc R
C30 C 0.7444(4) 0.0752(7) 0.3815(3) 0.049(2) Uani 1 1 d .
C31 C 0.7732(4) 0.0932(9) 0.3382(4) 0.064(3) Uani 1 1 d .
H31 H 0.7617 0.0664 0.3078 0.077 Uiso 1 1 calc R
C32 C 0.6810(4) 0.1512(8) 0.6595(4) 0.062(3) Uani 1 1 d .
H32 H 0.6626 0.1641 0.6887 0.074 Uiso 1 1 calc R
C33 C 0.7386(4) 0.1156(8) 0.5738(4) 0.058(2) Uani 1 1 d .
H33 H 0.7574 0.1030 0.5448 0.070 Uiso 1 1 calc R
C97 C 0.5158(7) 0.4975(11) 0.2967(6) 0.094(4) Uani 1 1 d U
H97A H 0.4769 0.5026 0.2872 0.141 Uiso 1 1 calc R
H97B H 0.5283 0.5527 0.3130 0.141 Uiso 1 1 calc R
H97C H 0.5215 0.4470 0.3194 0.141 Uiso 1 1 calc R
C98 C 0.6070(13) 0.486(2) 0.2592(12) 0.216(14) Uani 1 1 d U
H98A H 0.6213 0.4257 0.2647 0.324 Uiso 1 1 calc R
H98B H 0.6161 0.5232 0.2882 0.324 Uiso 1 1 calc R
H98C H 0.6233 0.5123 0.2302 0.324 Uiso 1 1 calc R
C99 C 0.5181(4) 0.4666(7) 0.2072(4) 0.080(4) Uani 1 1 d D
H99 H 0.4874 0.5148 0.2065 0.096 Uiso 1 1 d D
N1 N 0.4708(3) 0.3507(5) 0.4362(3) 0.0436(15) Uani 1 1 d .
N2 N 0.5739(3) 0.3451(5) 0.4097(3) 0.0412(15) Uani 1 1 d .
N3 N 0.6257(3) 0.3495(5) 0.3984(3) 0.0448(16) Uani 1 1 d .
N4 N 0.6395(3) 0.4377(5) 0.4021(2) 0.0422(15) Uani 1 1 d .
N5 N 0.4644(3) 0.1387(5) 0.4409(3) 0.0437(16) Uani 1 1 d .
N6 N 0.5426(3) 0.2244(5) 0.4935(3) 0.0437(15) Uani 1 1 d .
N7 N 0.5806(3) 0.2631(5) 0.5241(3) 0.0467(16) Uani 1 1 d .
N8 N 0.5733(3) 0.2263(6) 0.5694(3) 0.0483(17) Uani 1 1 d .
N9 N 0.4968(3) 0.2400(5) 0.3425(3) 0.0437(15) Uani 1 1 d .
N10 N 0.5767(3) 0.1477(5) 0.3912(3) 0.0413(14) Uani 1 1 d .
N11 N 0.6175(3) 0.1009(5) 0.4105(3) 0.0436(15) Uani 1 1 d .
N12 N 0.6429(3) 0.0644(5) 0.3714(3) 0.0471(16) Uani 1 1 d .
N99 N 0.5479(5) 0.4823(9) 0.2511(4) 0.085(3) Uani 1 1 d .
O99 O 0.5471(5) 0.4397(8) 0.1706(4) 0.103(3) Uani 1 1 d U
F1 F 0.5756(5) 0.8289(8) 0.3709(4) 0.131(4) Uani 1 1 d U
F2 F 0.6498(7) 0.7942(11) 0.3388(6) 0.181(6) Uani 1 1 d U
F3 F 0.6025(6) 0.6793(9) 0.3500(5) 0.152(4) Uani 1 1 d U
F4 F 0.5969(7) 0.7186(10) 0.4330(6) 0.166(5) Uani 1 1 d U
F5 F 0.6415(6) 0.8305(10) 0.4244(5) 0.161(5) Uani 1 1 d U
F6 F 0.6677(5) 0.6822(9) 0.4048(5) 0.142(4) Uani 1 1 d U
F7 F 0.8197(3) 0.4383(5) 0.3642(2) 0.0675(15) Uani 1 1 d U
F8 F 0.7715(5) 0.4492(8) 0.2914(4) 0.121(3) Uani 1 1 d U
F9 F 0.8565(4) 0.3976(7) 0.2915(4) 0.112(3) Uani 1 1 d U
F10 F 0.8898(7) 0.5146(11) 0.3321(6) 0.171(5) Uani 1 1 d U
F11 F 0.8077(7) 0.5753(10) 0.3342(6) 0.171(5) Uani 1 1 d U
F12 F 0.8376(4) 0.5359(6) 0.2595(3) 0.092(2) Uani 1 1 d U
P1 P 0.62245(10) 0.75607(18) 0.38608(9) 0.0528(5) Uani 1 1 d .
P2 P 0.82896(12) 0.4872(2) 0.31179(10) 0.0606(7) Uani 1 1 d .
Ru1 Ru 0.52070(2) 0.23957(4) 0.41921(2) 0.0394(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
N1 C1 C2 121.5(9) . .
C3 C2 C1 120.9(8) . .
C2 C3 C4 118.4(9) . .
C3 C4 C5 119.2(9) . .
N1 C5 C4 121.9(8) . .
N1 C5 C6 113.6(8) . .
C4 C5 C6 124.5(8) . .
C7 C6 N2 106.5(7) . .
C7 C6 C5 137.2(9) . .
N2 C6 C5 116.3(8) . .
N4 C7 C6 104.6(8) . .
N4 C8 C9 108.6(6) . .
C11 C9 C10 117.9(8) . .
C11 C9 C8 121.4(9) . .
C10 C9 C8 120.7(9) . .
C10 C10 C9 120.7(6) 2_656 .
C9 C11 C11 121.3(5) . 2_656
N5 C12 C13 122.2(9) . .
C14 C13 C12 118.5(9) . .
C15 C14 C13 120.4(9) . .
C14 C15 C16 120.0(9) . .
N5 C16 C15 120.6(8) . .
N5 C16 C17 114.1(8) . .
C15 C16 C17 125.3(8) . .
C18 C17 N6 108.0(8) . .
C18 C17 C16 136.6(9) . .
N6 C17 C16 115.4(8) . .
N8 C18 C17 104.8(8) . .
N8 C19 C20 111.4(8) . .
C32 C20 C21 118.5(9) . .
C32 C20 C19 120.1(9) . .
C21 C20 C19 121.3(8) . .
C33 C21 C20 120.1(9) . .
N9 C22 C23 121.6(9) . .
C24 C23 C22 119.0(9) . .
C23 C24 C25 119.7(9) . .
C24 C25 C26 119.7(10) . .
N9 C26 C25 120.9(8) . .
N9 C26 C27 114.2(8) . .
C25 C26 C27 124.8(9) . .
N10 C27 C28 106.7(8) . .
N10 C27 C26 117.9(8) . .
C28 C27 C26 135.4(8) . .
N12 C28 C27 104.0(8) . .
N12 C29 C30 110.2(8) . .
C31 C30 C33 119.5(9) . 2_656
C31 C30 C29 120.8(8) . .
C33 C30 C29 119.7(9) 2_656 .
C30 C31 C32 120.1(9) . 2_656
C20 C32 C31 120.8(10) . 2_656
C30 C33 C21 120.8(10) 2_656 .
O99 C99 N99 114.8(10) . .
C1 N1 C5 118.1(8) . .
C1 N1 Ru1 125.9(7) . .
C5 N1 Ru1 116.0(5) . .
N3 N2 C6 111.2(7) . .
N3 N2 Ru1 133.1(6) . .
C6 N2 Ru1 115.5(5) . .
N2 N3 N4 105.6(7) . .
N3 N4 C7 112.1(6) . .
N3 N4 C8 120.2(8) . .
C7 N4 C8 127.1(8) . .
C12 N5 C16 118.3(7) . .
C12 N5 Ru1 126.4(6) . .
C16 N5 Ru1 115.2(6) . .
N7 N6 C17 109.3(7) . .
N7 N6 Ru1 133.8(6) . .
C17 N6 Ru1 116.9(6) . .
N6 N7 N8 105.4(7) . .
C18 N8 N7 112.5(7) . .
C18 N8 C19 127.7(8) . .
N7 N8 C19 119.6(8) . .
C26 N9 C22 119.0(8) . .
C26 N9 Ru1 114.8(6) . .
C22 N9 Ru1 126.1(6) . .
N11 N10 C27 111.6(7) . .
N11 N10 Ru1 134.6(6) . .
C27 N10 Ru1 113.2(6) . .
N10 N11 N12 105.6(7) . .
N11 N12 C28 112.2(7) . .
N11 N12 C29 120.2(7) . .
C28 N12 C29 127.2(8) . .
C99 N99 C98 128.1(17) . .
C99 N99 C97 117.0(11) . .
C98 N99 C97 114.9(16) . .
F3 P1 F4 96.9(8) . .
F3 P1 F2 83.7(8) . .
F4 P1 F2 178.7(9) . .
F3 P1 F5 177.3(8) . .
F4 P1 F5 80.4(8) . .
F2 P1 F5 98.9(9) . .
F3 P1 F1 97.8(7) . .
F4 P1 F1 98.3(8) . .
F2 P1 F1 82.7(7) . .
F5 P1 F1 83.0(7) . .
F3 P1 F6 83.5(7) . .
F4 P1 F6 78.1(7) . .
F2 P1 F6 101.0(8) . .
F5 P1 F6 95.5(7) . .
F1 P1 F6 176.2(7) . .
F11 P2 F10 88.4(8) . .
F11 P2 F8 97.6(7) . .
F10 P2 F8 173.6(7) . .
F11 P2 F9 174.5(7) . .
F10 P2 F9 86.2(7) . .
F8 P2 F9 87.8(6) . .
F11 P2 F12 91.1(7) . .
F10 P2 F12 91.7(7) . .
F8 P2 F12 90.3(5) . .
F9 P2 F12 90.1(5) . .
F11 P2 F7 88.8(6) . .
F10 P2 F7 88.8(6) . .
F8 P2 F7 89.3(5) . .
F9 P2 F7 90.0(5) . .
F12 P2 F7 179.5(5) . .
N2 Ru1 N6 93.8(3) . .
N2 Ru1 N10 91.7(3) . .
N6 Ru1 N10 97.7(3) . .
N2 Ru1 N1 78.6(3) . .
N6 Ru1 N1 90.1(3) . .
N10 Ru1 N1 167.9(3) . .
N2 Ru1 N9 91.3(3) . .
N6 Ru1 N9 173.9(3) . .
N10 Ru1 N9 78.8(3) . .
N1 Ru1 N9 94.2(3) . .
N2 Ru1 N5 170.7(3) . .
N6 Ru1 N5 78.4(3) . .
N10 Ru1 N5 94.4(3) . .
N1 Ru1 N5 96.2(3) . .
N9 Ru1 N5 96.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.342(10) .
C1 C2 1.382(13) .
C2 C3 1.364(15) .
C3 C4 1.374(12) .
C4 C5 1.395(12) .
C5 N1 1.357(11) .
C5 C6 1.452(11) .
C6 C7 1.364(12) .
C6 N2 1.376(12) .
C7 N4 1.356(11) .
C8 N4 1.483(10) .
C8 C9 1.518(11) .
C9 C11 1.352(14) .
C9 C10 1.390(15) .
C10 C10 1.37(2) 2_656
C11 C11 1.390(18) 2_656
C12 N5 1.326(12) .
C12 C13 1.396(12) .
C13 C14 1.352(14) .
C14 C15 1.344(14) .
C15 C16 1.382(13) .
C16 N5 1.367(11) .
C16 C17 1.471(12) .
C17 C18 1.353(13) .
C17 N6 1.365(11) .
C18 N8 1.334(13) .
C19 N8 1.477(12) .
C19 C20 1.499(14) .
C20 C32 1.388(13) .
C20 C21 1.402(14) .
C21 C33 1.393(15) .
C22 N9 1.359(11) .
C22 C23 1.392(12) .
C23 C24 1.374(16) .
C24 C25 1.372(15) .
C25 C26 1.395(13) .
C26 N9 1.352(12) .
C26 C27 1.445(12) .
C27 N10 1.366(10) .
C27 C28 1.372(12) .
C28 N12 1.351(12) .
C29 N12 1.485(11) .
C29 C30 1.494(13) .
C30 C31 1.392(14) .
C30 C33 1.373(13) 2_656
C31 C32 1.388(15) 2_656
C32 C31 1.388(15) 2_656
C33 C30 1.373(13) 2_656
C97 N99 1.480(18) .
C98 N99 1.43(3) .
C99 O99 1.282(14) .
C99 N99 1.360(15) .
N1 Ru1 2.084(7) .
N2 N3 1.293(9) .
N2 Ru1 2.030(7) .
N3 N4 1.338(11) .
N5 Ru1 2.101(7) .
N6 N7 1.321(10) .
N6 Ru1 2.033(7) .
N7 N8 1.337(11) .
N9 Ru1 2.093(7) .
N10 N11 1.282(10) .
N10 Ru1 2.066(7) .
N11 N12 1.340(10) .
F1 P1 1.590(12) .
F2 P1 1.547(17) .
F3 P1 1.542(13) .
F4 P1 1.518(15) .
F5 P1 1.548(14) .
F6 P1 1.598(13) .
F7 P2 1.591(7) .
F8 P2 1.563(11) .
F9 P2 1.577(10) .
F10 P2 1.585(15) .
F11 P2 1.519(15) .
F12 P2 1.585(9) .
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 0.250 0.250 0.492 563 138 ' '
2 0.750 0.250 0.250 75 15 ' '
3 0.750 0.250 0.750 74 15 ' '
4 0.750 0.750 0.005 563 138 ' '
5 0.250 0.750 0.250 74 15 ' '
6 0.250 0.750 0.750 75 15 ' '
