#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316181.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_4316181
loop_
_publ_author_name
'David J. Stewart'
'Phillip E. Fanwick'
'David R. McMillin'
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     560 Oval Dr.
     W. Lafayette
     IN 47907-2084
     USA
;
_publ_contact_author_email       pfanwick@purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Fanwick, Phillip E.'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 A Red-Emitting Light Switch Based on a Heteroleptic Ruthenium(II) Complex
 Containing a Tridentate dppz Analogue
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6814
_journal_page_last               6816
_journal_paper_doi               10.1021/ic1010117
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C34 H21 N8 Ru1,F6 P1'
_chemical_formula_sum            'C34 H21 F6 N8 P Ru'
_chemical_formula_weight         787.63
_chemical_name_systematic        ' ?'
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_audit_creation_date             20-08-09
_audit_creation_method           'SHELXL and local programs'
_audit_update_record             ' ?'
_cell_angle_alpha                107.268(5)
_cell_angle_beta                 105.413(5)
_cell_angle_gamma                100.565(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9049(5)
_cell_length_b                   13.2613(5)
_cell_length_c                   16.3618(11)
_cell_measurement_reflns_used    5870
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     1705.03(19)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_collection       'CrystalClear(Rigaku, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_molecular_graphics
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 1997)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_structure_solution
;
 PATTY (DIRDIF99, Beurskins, 1999)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.9062
_diffrn_measured_fraction_theta_max 0.9062
_diffrn_measurement_device_type  Rigaku_Rapid_II
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16178
_diffrn_reflns_theta_full        70.1
_diffrn_reflns_theta_max         70.14
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.873
_exptl_absorpt_correction_T_max  0.9071
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_platon_squeeze_details
'                                                                       '
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[σ²(Fo²)+(0.0774P)²+5.6272P] where P=(Fo²+2Fc²)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.150
_refine_ls_wR_factor_ref         0.153
_reflns_number_gt                5391
_reflns_number_total             5848
_reflns_threshold_expression     >2.0σ(I)
_cod_data_source_file            ic1010117_si_002.cif
_cod_data_source_block           RUDPBC
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1705.03(16)
_cod_original_formula_sum        'C34 H21 F6 N8 P1 Ru1'
_cod_database_code               4316181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_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 0.17287(4) 0.02153(3) 0.29216(2) 0.03343(15) Uani 1 1 d . . .
P1 0.8158(2) 0.30120(14) 0.05426(11) 0.0617(5) Uani 1 1 d . . .
F1 0.7644(7) 0.4121(4) 0.0568(4) 0.1133(18) Uani 1 1 d . . .
F2 0.6275(5) 0.2395(4) 0.0235(3) 0.0817(12) Uani 1 1 d . . .
F3 0.8032(7) 0.2744(5) -0.0476(3) 0.1028(16) Uani 1 1 d . . .
F4 0.9991(6) 0.3669(4) 0.0869(4) 0.1017(16) Uani 1 1 d . . .
F5 0.8221(7) 0.3309(5) 0.1563(3) 0.1159(19) Uani 1 1 d . . .
F6 0.8588(7) 0.1933(4) 0.0542(5) 0.119(2) Uani 1 1 d . . .
N1 -0.0109(5) 0.0558(4) 0.3441(3) 0.0407(10) Uani 1 1 d . . .
N12 0.1928(5) 0.1713(4) 0.2927(3) 0.0421(10) Uani 1 1 d . . .
N14 0.3554(5) 0.0444(4) 0.2356(3) 0.0418(10) Uani 1 1 d . . .
N20 -0.2445(6) 0.3592(4) 0.4113(3) 0.0518(12) Uani 1 1 d . . .
N27 -0.0085(6) 0.4840(4) 0.3647(3) 0.0516(12) Uani 1 1 d . . .
N31 -0.0017(5) -0.0607(3) 0.1614(3) 0.0343(9) Uani 1 1 d . . .
N41 0.1461(5) -0.1430(3) 0.2767(3) 0.0372(9) Uani 1 1 d . . .
N52 0.4281(6) 0.1259(4) 0.4924(3) 0.0463(11) Uani 1 1 d . . .
C2 -0.1099(7) -0.0031(5) 0.3711(4) 0.0498(13) Uani 1 1 d . . .
C3 -0.2295(8) 0.0392(5) 0.4040(4) 0.0557(15) Uani 1 1 d . . .
C4 -0.2346(7) 0.1418(5) 0.4077(4) 0.0476(13) Uani 1 1 d . . .
C5 -0.1342(7) 0.2060(5) 0.3799(4) 0.0471(13) Uani 1 1 d . . .
C6 -0.0206(7) 0.1615(5) 0.3489(3) 0.0446(12) Uani 1 1 d . . .
C7 0.0915(7) 0.2222(4) 0.3213(3) 0.0430(12) Uani 1 1 d . . .
C8 0.0999(7) 0.3327(5) 0.3258(3) 0.0439(12) Uani 1 1 d . . .
C9 0.2189(7) 0.3803(5) 0.2980(4) 0.0447(12) Uani 1 1 d . . .
C10 0.3220(7) 0.3276(4) 0.2671(4) 0.0454(12) Uani 1 1 d . . .
C11 0.3084(7) 0.2186(4) 0.2649(3) 0.0441(13) Uani 1 1 d . . .
C13 0.4004(7) 0.1473(4) 0.2326(3) 0.0434(12) Uani 1 1 d . . .
C15 0.4275(7) -0.0298(5) 0.2008(4) 0.0501(13) Uani 1 1 d . . .
C16 0.5446(8) -0.0081(5) 0.1617(4) 0.0543(14) Uani 1 1 d . . .
C17 0.5905(7) 0.0943(5) 0.1610(4) 0.0543(15) Uani 1 1 d . . .
C18 0.5234(7) 0.1740(5) 0.1955(4) 0.0442(12) Uani 1 1 d . . .
C19 -0.1331(7) 0.3174(5) 0.3830(3) 0.0461(13) Uani 1 1 d . . .
C21 -0.2395(8) 0.4644(5) 0.4161(4) 0.0542(15) Uani 1 1 d . . .
C22 -0.3550(8) 0.5111(6) 0.4449(4) 0.0626(17) Uani 1 1 d . . .
C23 -0.3490(9) 0.6177(6) 0.4523(5) 0.0676(19) Uani 1 1 d . . .
C24 -0.2298(9) 0.6793(6) 0.4312(4) 0.0632(17) Uani 1 1 d . . .
C25 -0.1184(9) 0.6371(5) 0.4038(4) 0.0594(16) Uani 1 1 d . . .
C26 -0.1213(8) 0.5272(5) 0.3948(4) 0.0520(14) Uani 1 1 d . . .
C28 -0.0155(7) 0.3802(4) 0.3584(3) 0.0441(12) Uani 1 1 d . . .
C32 -0.0699(6) -0.0124(4) 0.1060(3) 0.0392(11) Uani 1 1 d . . .
C33 -0.1888(7) -0.0708(5) 0.0233(4) 0.0472(13) Uani 1 1 d . . .
C34 -0.2385(9) -0.1838(5) -0.0063(4) 0.0639(18) Uani 1 1 d . . .
C35 -0.1664(8) -0.2341(5) 0.0502(4) 0.0636(19) Uani 1 1 d . . .
C36 -0.0491(7) -0.1724(4) 0.1331(3) 0.0423(12) Uani 1 1 d . . .
C42 0.0359(6) -0.2190(4) 0.1971(3) 0.0406(11) Uani 1 1 d . . .
C43 0.0119(8) -0.3301(4) 0.1774(4) 0.0561(16) Uani 1 1 d . . .
C44 0.1001(9) -0.3664(5) 0.2402(5) 0.0675(19) Uani 1 1 d . . .
C45 0.2134(9) -0.2898(5) 0.3202(4) 0.0632(18) Uani 1 1 d . . .
C46 0.2326(7) -0.1804(4) 0.3369(4) 0.0486(13) Uani 1 1 d . . .
C51 0.3369(6) 0.0859(4) 0.4198(3) 0.0371(11) Uani 1 1 d . . .
H2 -0.1024 -0.0744 0.3687 0.060 Uiso 1 1 calc R . .
H3 -0.3022 -0.0036 0.4224 0.067 Uiso 1 1 calc R . .
H4 -0.3112 0.1710 0.4307 0.057 Uiso 1 1 calc R . .
H9 0.2294 0.4539 0.3005 0.054 Uiso 1 1 calc R . .
H10 0.4009 0.3630 0.2476 0.054 Uiso 1 1 calc R . .
H15 0.3969 -0.1012 0.2029 0.060 Uiso 1 1 calc R . .
H16 0.5907 -0.0635 0.1364 0.065 Uiso 1 1 calc R . .
H17 0.6719 0.1112 0.1357 0.065 Uiso 1 1 calc R . .
H18 0.5576 0.2458 0.1948 0.053 Uiso 1 1 calc R . .
H22 -0.4362 0.4692 0.4590 0.075 Uiso 1 1 calc R . .
H23 -0.4262 0.6499 0.4720 0.081 Uiso 1 1 calc R . .
H24 -0.2280 0.7528 0.4363 0.076 Uiso 1 1 calc R . .
H25 -0.0378 0.6806 0.3905 0.071 Uiso 1 1 calc R . .
H32 -0.0341 0.0655 0.1250 0.047 Uiso 1 1 calc R . .
H33 -0.2367 -0.0336 -0.0133 0.057 Uiso 1 1 calc R . .
H34 -0.3199 -0.2263 -0.0639 0.077 Uiso 1 1 calc R . .
H35 -0.1988 -0.3121 0.0313 0.076 Uiso 1 1 calc R . .
H43 -0.0648 -0.3816 0.1211 0.067 Uiso 1 1 calc R . .
H44 0.0829 -0.4430 0.2284 0.081 Uiso 1 1 calc R . .
H45 0.2777 -0.3131 0.3634 0.076 Uiso 1 1 calc R . .
H46 0.3096 -0.1284 0.3928 0.058 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_radius_bond
Ru 1.25
P 1.06
F 0.72
O 0.73
N 0.75
C 0.77
H 0.32
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Ru1 C51 88.90(18) . . . ?
N12 Ru1 N41 173.87(16) . . . ?
C51 Ru1 N41 96.42(18) . . . ?
N12 Ru1 N14 77.78(19) . . . ?
C51 Ru1 N14 91.79(18) . . . ?
N41 Ru1 N14 98.94(17) . . . ?
N12 Ru1 N1 80.72(19) . . . ?
C51 Ru1 N1 90.17(18) . . . ?
N41 Ru1 N1 102.24(17) . . . ?
N14 Ru1 N1 158.37(18) . . . ?
N12 Ru1 N31 96.84(16) . . . ?
C51 Ru1 N31 174.18(17) . . . ?
N41 Ru1 N31 77.91(16) . . . ?
N14 Ru1 N31 90.39(16) . . . ?
N1 Ru1 N31 89.79(16) . . . ?
F6 P1 F4 92.0(3) . . . ?
F6 P1 F3 91.8(4) . . . ?
F4 P1 F3 90.7(3) . . . ?
F6 P1 F5 90.4(4) . . . ?
F4 P1 F5 90.6(3) . . . ?
F3 P1 F5 177.3(4) . . . ?
F6 P1 F2 90.4(3) . . . ?
F4 P1 F2 177.3(3) . . . ?
F3 P1 F2 90.5(3) . . . ?
F5 P1 F2 88.0(3) . . . ?
F6 P1 F1 177.1(3) . . . ?
F4 P1 F1 90.1(3) . . . ?
F3 P1 F1 90.2(3) . . . ?
F5 P1 F1 87.5(4) . . . ?
F2 P1 F1 87.4(3) . . . ?
C2 N1 C6 119.4(5) . . . ?
C2 N1 Ru1 131.4(4) . . . ?
C6 N1 Ru1 109.1(3) . . . ?
C7 N12 C11 123.0(5) . . . ?
C7 N12 Ru1 117.4(4) . . . ?
C11 N12 Ru1 119.6(4) . . . ?
C15 N14 C13 117.9(5) . . . ?
C15 N14 Ru1 127.7(4) . . . ?
C13 N14 Ru1 114.4(4) . . . ?
C19 N20 C21 116.7(5) . . . ?
C28 N27 C26 116.6(5) . . . ?
C32 N31 C36 118.7(4) . . . ?
C32 N31 Ru1 125.6(3) . . . ?
C36 N31 Ru1 115.6(3) . . . ?
C46 N41 C42 117.7(4) . . . ?
C46 N41 Ru1 125.8(3) . . . ?
C42 N41 Ru1 116.4(3) . . . ?
N1 C2 C3 120.9(6) . . . ?
N1 C2 H2 119.50 . . . ?
C3 C2 H2 119.50 . . . ?
C4 C3 C2 117.8(6) . . . ?
C4 C3 H3 121.10 . . . ?
C2 C3 H3 121.10 . . . ?
C3 C4 C5 123.2(6) . . . ?
C3 C4 H4 118.40 . . . ?
C5 C4 H4 118.40 . . . ?
C4 C5 C6 116.7(6) . . . ?
C4 C5 C19 125.7(5) . . . ?
C6 C5 C19 117.5(5) . . . ?
C5 C6 N1 121.9(5) . . . ?
C5 C6 C7 121.1(5) . . . ?
N1 C6 C7 117.0(5) . . . ?
N12 C7 C6 115.7(5) . . . ?
N12 C7 C8 121.1(5) . . . ?
C6 C7 C8 123.2(5) . . . ?
C9 C8 C7 115.5(5) . . . ?
C9 C8 C28 128.1(5) . . . ?
C7 C8 C28 116.4(5) . . . ?
C10 C9 C8 123.6(5) . . . ?
C10 C9 H9 118.20 . . . ?
C8 C9 H9 118.20 . . . ?
C9 C10 C11 118.3(5) . . . ?
C9 C10 H10 120.90 . . . ?
C11 C10 H10 120.90 . . . ?
N12 C11 C10 118.6(5) . . . ?
N12 C11 C13 113.9(5) . . . ?
C10 C11 C13 127.4(5) . . . ?
N14 C13 C18 120.2(5) . . . ?
N14 C13 C11 114.1(5) . . . ?
C18 C13 C11 125.6(5) . . . ?
N14 C15 C16 123.7(6) . . . ?
N14 C15 H15 118.20 . . . ?
C16 C15 H15 118.20 . . . ?
C17 C16 C15 117.8(6) . . . ?
C17 C16 H16 121.10 . . . ?
C15 C16 H16 121.10 . . . ?
C16 C17 C18 121.7(6) . . . ?
C16 C17 H17 119.10 . . . ?
C18 C17 H17 119.10 . . . ?
C17 C18 C13 118.6(5) . . . ?
C17 C18 H18 120.70 . . . ?
C13 C18 H18 120.70 . . . ?
N20 C19 C28 121.4(5) . . . ?
N20 C19 C5 117.3(5) . . . ?
C28 C19 C5 121.2(5) . . . ?
N20 C21 C26 121.9(6) . . . ?
N20 C21 C22 118.6(6) . . . ?
C26 C21 C22 119.5(6) . . . ?
C23 C22 C21 119.3(7) . . . ?
C23 C22 H22 120.30 . . . ?
C21 C22 H22 120.30 . . . ?
C22 C23 C24 120.4(6) . . . ?
C22 C23 H23 119.80 . . . ?
C24 C23 H23 119.80 . . . ?
C25 C24 C23 121.5(7) . . . ?
C25 C24 H24 119.20 . . . ?
C23 C24 H24 119.20 . . . ?
C24 C25 C26 119.7(7) . . . ?
C24 C25 H25 120.20 . . . ?
C26 C25 H25 120.20 . . . ?
N27 C26 C21 121.4(6) . . . ?
N27 C26 C25 119.1(6) . . . ?
C21 C26 C25 119.5(6) . . . ?
N27 C28 C19 121.9(5) . . . ?
N27 C28 C8 117.6(5) . . . ?
C19 C28 C8 120.4(5) . . . ?
N31 C32 C33 122.6(5) . . . ?
N31 C32 H32 118.70 . . . ?
C33 C32 H32 118.70 . . . ?
C32 C33 C34 119.4(5) . . . ?
C32 C33 H33 120.30 . . . ?
C34 C33 H33 120.30 . . . ?
C33 C34 C35 118.0(5) . . . ?
C33 C34 H34 121.00 . . . ?
C35 C34 H34 121.00 . . . ?
C36 C35 C34 120.7(6) . . . ?
C36 C35 H35 119.70 . . . ?
C34 C35 H35 119.70 . . . ?
N31 C36 C35 120.4(5) . . . ?
N31 C36 C42 115.2(4) . . . ?
C35 C36 C42 124.3(5) . . . ?
N41 C42 C43 121.8(5) . . . ?
N41 C42 C36 114.8(4) . . . ?
C43 C42 C36 123.3(5) . . . ?
C42 C43 C44 119.5(5) . . . ?
C42 C43 H43 120.30 . . . ?
C44 C43 H43 120.30 . . . ?
C45 C44 C43 118.9(5) . . . ?
C45 C44 H44 120.50 . . . ?
C43 C44 H44 120.50 . . . ?
C46 C45 C44 119.5(6) . . . ?
C46 C45 H45 120.30 . . . ?
C44 C45 H45 120.30 . . . ?
N41 C46 C45 122.6(5) . . . ?
N41 C46 H46 118.70 . . . ?
C45 C46 H46 118.70 . . . ?
N52 C51 Ru1 177.4(5) . . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N12 1.959(4) . . ?
Ru1 C51 2.022(5) . . ?
Ru1 N41 2.081(4) . . ?
Ru1 N14 2.092(4) . . ?
Ru1 N1 2.096(4) . . ?
Ru1 N31 2.100(4) . . ?
P1 F6 1.547(5) . . ?
P1 F4 1.565(5) . . ?
P1 F3 1.566(5) . . ?
P1 F5 1.580(5) . . ?
P1 F2 1.593(4) . . ?
P1 F1 1.612(6) . . ?
N1 C2 1.319(7) . . ?
N1 C6 1.400(7) . . ?
N12 C7 1.323(7) . . ?
N12 C11 1.356(7) . . ?
N14 C15 1.341(7) . . ?
N14 C13 1.369(7) . . ?
N20 C19 1.341(7) . . ?
N20 C21 1.366(8) . . ?
N27 C28 1.337(7) . . ?
N27 C26 1.373(8) . . ?
N31 C32 1.340(6) . . ?
N31 C36 1.359(6) . . ?
N41 C46 1.356(7) . . ?
N41 C42 1.362(6) . . ?
N52 C51 1.143(6) . . ?
C2 C3 1.443(9) . . ?
C2 H2 0.9500 . . ?
C3 C4 1.355(9) . . ?
C3 H3 0.9500 . . ?
C4 C5 1.378(8) . . ?
C4 H4 0.9500 . . ?
C5 C6 1.394(8) . . ?
C5 C19 1.461(8) . . ?
C6 C7 1.417(8) . . ?
C7 C8 1.432(8) . . ?
C8 C9 1.382(8) . . ?
C8 C28 1.439(8) . . ?
C9 C10 1.364(8) . . ?
C9 H9 0.9500 . . ?
C10 C11 1.417(8) . . ?
C10 H10 0.9500 . . ?
C11 C13 1.436(8) . . ?
C13 C18 1.425(8) . . ?
C15 C16 1.390(8) . . ?
C15 H15 0.9500 . . ?
C16 C17 1.349(9) . . ?
C16 H16 0.9500 . . ?
C17 C18 1.360(8) . . ?
C17 H17 0.9500 . . ?
C18 H18 0.9500 . . ?
C19 C28 1.433(8) . . ?
C21 C26 1.403(9) . . ?
C21 C22 1.407(9) . . ?
C22 C23 1.372(10) . . ?
C22 H22 0.9500 . . ?
C23 C24 1.400(11) . . ?
C23 H23 0.9500 . . ?
C24 C25 1.337(9) . . ?
C24 H24 0.9500 . . ?
C25 C26 1.416(9) . . ?
C25 H25 0.9500 . . ?
C32 C33 1.366(7) . . ?
C32 H32 0.9500 . . ?
C33 C34 1.375(8) . . ?
C33 H33 0.9500 . . ?
C34 C35 1.385(9) . . ?
C34 H34 0.9500 . . ?
C35 C36 1.369(7) . . ?
C35 H35 0.9500 . . ?
C36 C42 1.478(7) . . ?
C42 C43 1.374(7) . . ?
C43 C44 1.380(8) . . ?
C43 H43 0.9500 . . ?
C44 C45 1.377(9) . . ?
C44 H44 0.9500 . . ?
C45 C46 1.363(8) . . ?
C45 H45 0.9500 . . ?
C46 H46 0.9500 . . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N12 Ru1 N1 C2 -178.6(5) . . . . ?
C51 Ru1 N1 C2 -89.7(5) . . . . ?
N41 Ru1 N1 C2 6.9(5) . . . . ?
N14 Ru1 N1 C2 175.0(4) . . . . ?
N31 Ru1 N1 C2 84.4(5) . . . . ?
N12 Ru1 N1 C6 1.1(3) . . . . ?
C51 Ru1 N1 C6 89.9(3) . . . . ?
N41 Ru1 N1 C6 -173.5(3) . . . . ?
N14 Ru1 N1 C6 -5.4(6) . . . . ?
N31 Ru1 N1 C6 -95.9(3) . . . . ?
C51 Ru1 N12 C7 -91.1(4) . . . . ?
N41 Ru1 N12 C7 118.7(16) . . . . ?
N14 Ru1 N12 C7 176.9(4) . . . . ?
N1 Ru1 N12 C7 -0.7(4) . . . . ?
N31 Ru1 N12 C7 87.9(4) . . . . ?
C51 Ru1 N12 C11 88.4(4) . . . . ?
N41 Ru1 N12 C11 -61.8(17) . . . . ?
N14 Ru1 N12 C11 -3.7(4) . . . . ?
N1 Ru1 N12 C11 178.8(4) . . . . ?
N31 Ru1 N12 C11 -92.6(4) . . . . ?
N12 Ru1 N14 C15 -174.6(5) . . . . ?
C51 Ru1 N14 C15 96.9(5) . . . . ?
N41 Ru1 N14 C15 0.1(5) . . . . ?
N1 Ru1 N14 C15 -168.2(4) . . . . ?
N31 Ru1 N14 C15 -77.7(5) . . . . ?
N12 Ru1 N14 C13 3.5(3) . . . . ?
C51 Ru1 N14 C13 -85.0(4) . . . . ?
N41 Ru1 N14 C13 178.2(3) . . . . ?
N1 Ru1 N14 C13 9.9(6) . . . . ?
N31 Ru1 N14 C13 100.4(3) . . . . ?
N12 Ru1 N31 C32 -2.1(4) . . . . ?
C51 Ru1 N31 C32 168.1(16) . . . . ?
N41 Ru1 N31 C32 -178.9(4) . . . . ?
N14 Ru1 N31 C32 -79.9(4) . . . . ?
N1 Ru1 N31 C32 78.5(4) . . . . ?
N12 Ru1 N31 C36 179.1(4) . . . . ?
C51 Ru1 N31 C36 -10.7(19) . . . . ?
N41 Ru1 N31 C36 2.3(4) . . . . ?
N14 Ru1 N31 C36 101.3(4) . . . . ?
N1 Ru1 N31 C36 -100.3(4) . . . . ?
N12 Ru1 N41 C46 144.9(15) . . . . ?
C51 Ru1 N41 C46 -5.1(5) . . . . ?
N14 Ru1 N41 C46 87.7(5) . . . . ?
N1 Ru1 N41 C46 -96.7(5) . . . . ?
N31 Ru1 N41 C46 176.2(5) . . . . ?
N12 Ru1 N41 C42 -32.4(18) . . . . ?
C51 Ru1 N41 C42 177.6(4) . . . . ?
N14 Ru1 N41 C42 -89.6(4) . . . . ?
N1 Ru1 N41 C42 86.0(4) . . . . ?
N31 Ru1 N41 C42 -1.1(4) . . . . ?
C6 N1 C2 C3 1.0(8) . . . . ?
Ru1 N1 C2 C3 -179.4(4) . . . . ?
N1 C2 C3 C4 -1.1(8) . . . . ?
C2 C3 C4 C5 1.5(8) . . . . ?
C3 C4 C5 C6 -1.7(8) . . . . ?
C3 C4 C5 C19 -179.4(5) . . . . ?
C4 C5 C6 N1 1.5(7) . . . . ?
C19 C5 C6 N1 179.5(4) . . . . ?
C4 C5 C6 C7 -178.1(5) . . . . ?
C19 C5 C6 C7 -0.2(7) . . . . ?
C2 N1 C6 C5 -1.2(7) . . . . ?
Ru1 N1 C6 C5 179.1(4) . . . . ?
C2 N1 C6 C7 178.4(5) . . . . ?
Ru1 N1 C6 C7 -1.3(5) . . . . ?
C11 N12 C7 C6 -179.3(4) . . . . ?
Ru1 N12 C7 C6 0.2(6) . . . . ?
C11 N12 C7 C8 -0.8(7) . . . . ?
Ru1 N12 C7 C8 178.7(4) . . . . ?
C5 C6 C7 N12 -179.6(5) . . . . ?
N1 C6 C7 N12 0.8(7) . . . . ?
C5 C6 C7 C8 2.0(8) . . . . ?
N1 C6 C7 C8 -177.6(4) . . . . ?
N12 C7 C8 C9 0.3(7) . . . . ?
C6 C7 C8 C9 178.6(5) . . . . ?
N12 C7 C8 C28 -179.7(4) . . . . ?
C6 C7 C8 C28 -1.4(7) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
C28 C8 C9 C10 -179.3(5) . . . . ?
C8 C9 C10 C11 -1.1(8) . . . . ?
C7 N12 C11 C10 0.4(7) . . . . ?
Ru1 N12 C11 C10 -179.1(4) . . . . ?
C7 N12 C11 C13 -177.3(4) . . . . ?
Ru1 N12 C11 C13 3.2(6) . . . . ?
C9 C10 C11 N12 0.6(7) . . . . ?
C9 C10 C11 C13 177.9(5) . . . . ?
C15 N14 C13 C18 -1.5(7) . . . . ?
Ru1 N14 C13 C18 -179.8(4) . . . . ?
C15 N14 C13 C11 175.5(5) . . . . ?
Ru1 N14 C13 C11 -2.8(5) . . . . ?
N12 C11 C13 N14 0.0(6) . . . . ?
C10 C11 C13 N14 -177.5(5) . . . . ?
N12 C11 C13 C18 176.8(5) . . . . ?
C10 C11 C13 C18 -0.6(8) . . . . ?
C13 N14 C15 C16 -0.2(8) . . . . ?
Ru1 N14 C15 C16 177.8(4) . . . . ?
N14 C15 C16 C17 1.7(9) . . . . ?
C15 C16 C17 C18 -1.2(9) . . . . ?
C16 C17 C18 C13 -0.5(8) . . . . ?
N14 C13 C18 C17 1.9(8) . . . . ?
C11 C13 C18 C17 -174.7(5) . . . . ?
C21 N20 C19 C28 -0.4(8) . . . . ?
C21 N20 C19 C5 178.4(5) . . . . ?
C4 C5 C19 N20 -3.4(8) . . . . ?
C6 C5 C19 N20 178.9(5) . . . . ?
C4 C5 C19 C28 175.5(5) . . . . ?
C6 C5 C19 C28 -2.3(7) . . . . ?
C19 N20 C21 C26 -1.7(8) . . . . ?
C19 N20 C21 C22 179.6(5) . . . . ?
N20 C21 C22 C23 178.3(6) . . . . ?
C26 C21 C22 C23 -0.5(9) . . . . ?
C21 C22 C23 C24 0.3(10) . . . . ?
C22 C23 C24 C25 -0.4(10) . . . . ?
C23 C24 C25 C26 0.8(10) . . . . ?
C28 N27 C26 C21 -1.2(8) . . . . ?
C28 N27 C26 C25 179.3(5) . . . . ?
N20 C21 C26 N27 2.6(9) . . . . ?
C22 C21 C26 N27 -178.7(5) . . . . ?
N20 C21 C26 C25 -177.9(5) . . . . ?
C22 C21 C26 C25 0.8(9) . . . . ?
C24 C25 C26 N27 178.5(6) . . . . ?
C24 C25 C26 C21 -1.0(9) . . . . ?
C26 N27 C28 C19 -0.9(8) . . . . ?
C26 N27 C28 C8 179.1(5) . . . . ?
N20 C19 C28 N27 1.8(8) . . . . ?
C5 C19 C28 N27 -177.0(5) . . . . ?
N20 C19 C28 C8 -178.2(5) . . . . ?
C5 C19 C28 C8 3.0(8) . . . . ?
C9 C8 C28 N27 -1.1(8) . . . . ?
C7 C8 C28 N27 178.9(4) . . . . ?
C9 C8 C28 C19 178.9(5) . . . . ?
C7 C8 C28 C19 -1.1(7) . . . . ?
C36 N31 C32 C33 2.0(8) . . . . ?
Ru1 N31 C32 C33 -176.7(4) . . . . ?
N31 C32 C33 C34 -1.9(9) . . . . ?
C32 C33 C34 C35 0.9(10) . . . . ?
C33 C34 C35 C36 -0.1(12) . . . . ?
C32 N31 C36 C35 -1.2(8) . . . . ?
Ru1 N31 C36 C35 177.7(5) . . . . ?
C32 N31 C36 C42 178.1(5) . . . . ?
Ru1 N31 C36 C42 -3.0(6) . . . . ?
C34 C35 C36 N31 0.2(11) . . . . ?
C34 C35 C36 C42 -179.0(6) . . . . ?
C46 N41 C42 C43 -0.1(8) . . . . ?
Ru1 N41 C42 C43 177.5(5) . . . . ?
C46 N41 C42 C36 -177.6(5) . . . . ?
Ru1 N41 C42 C36 -0.1(6) . . . . ?
N31 C36 C42 N41 2.0(7) . . . . ?
C35 C36 C42 N41 -178.7(6) . . . . ?
N31 C36 C42 C43 -175.5(6) . . . . ?
C35 C36 C42 C43 3.8(10) . . . . ?
N41 C42 C43 C44 0.8(10) . . . . ?
C36 C42 C43 C44 178.1(6) . . . . ?
C42 C43 C44 C45 -1.7(11) . . . . ?
C43 C44 C45 C46 1.9(12) . . . . ?
C42 N41 C46 C45 0.3(9) . . . . ?
Ru1 N41 C46 C45 -176.9(5) . . . . ?
C44 C45 C46 N41 -1.3(11) . . . . ?
N12 Ru1 C51 N52 24(11) . . . . ?
N41 Ru1 C51 N52 -159(11) . . . . ?
N14 Ru1 C51 N52 102(11) . . . . ?
N1 Ru1 C51 N52 -57(11) . . . . ?
N31 Ru1 C51 N52 -146(10) . . . . ?
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 0.000 245 91 ' '
