#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:48:50 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289479 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714784.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_7714784
loop_
_publ_author_name
'Robb, Matthew G.'
'Bondì, Luca'
'Rodríguez-Jiménez, Santiago'
'Garden, Anna L.'
'Jerabek, Paul'
'Brooker, Sally'
_publ_section_title
;
 Predictable electronic tuning of FeII and RuII
 complexes via choice of azine: correlation of ligand
 pKₐ with Eₚₐ(M<sup>III/II</sup>) of
 complex.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1999
_journal_page_last               2007
_journal_paper_doi               10.1039/d3dt03484d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C60 H48 N12 Ru, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C64 H54 F12 N14 P2 Ru'
_chemical_formula_weight         1410.22
_chemical_name_common            'Ru(II) complex of pyridine-triazole ligand'
_chemical_name_systematic        '[Ru(Lpyridine)3](PF6)2.2MeCN.Et2O'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-31
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-21 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                102.239(3)
_cell_angle_beta                 112.933(3)
_cell_angle_gamma                105.195(3)
_cell_formula_units_Z            2
_cell_length_a                   14.3806(6)
_cell_length_b                   16.2266(5)
_cell_length_c                   17.3781(5)
_cell_measurement_reflns_used    13382
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.7850
_cell_measurement_theta_min      4.7470
_cell_volume                     3371.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3449
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  34.00   1.00    9.00    --  -41.92  77.00   0.00  109
  2  ω    -66.00  32.00   1.00    9.00    --  -41.92  38.00 -90.00   98
  3  ω   -116.00 -17.00   1.00    9.00    --  -41.92 -38.00  90.00   99
  4  ω     57.00 131.00   1.00    9.00    --   41.92 178.00-120.00   74
  5  ω     32.00 133.00   1.00   36.00    --  104.32 -61.00 -60.00  101
  6  ω     27.00  79.00   1.00   36.00    --  104.32 -15.00 -30.00   52
  7  ω     96.00 178.00   1.00   36.00    --  104.32 125.00-150.00   82
  8  ω     26.00 109.00   1.00   36.00    --  104.32 -95.00 150.00   83
  9  ω     47.00 106.00   1.00   36.00    --  104.32 -95.00 -90.00   59
 10  ω     28.00 129.00   1.00   36.00    --  104.32 -30.00 150.00  101
 11  ω     95.00 142.00   1.00   36.00    --  104.32 125.00 -60.00   47
 12  ω     88.00 117.00   1.00   36.00    --  104.32-125.00  90.00   29
 13  ω     98.00 125.00   1.00   36.00    --  104.32  45.00 -60.00   27
 14  ω    138.00 171.00   1.00   36.00    --  104.32  45.00 -60.00   33
 15  ω    108.00 147.00   1.00   36.00    --  104.32 -15.00 -30.00   39
 16  ω     76.00 114.00   1.00   36.00    --  104.32 -61.00 120.00   38
 17  ω     40.00 132.00   1.00   36.00    --  104.32 -30.00-120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1010993000
_diffrn_orient_matrix_UB_12      0.0822517000
_diffrn_orient_matrix_UB_13      0.0756934000
_diffrn_orient_matrix_UB_21      0.0742407000
_diffrn_orient_matrix_UB_22      -0.0353845000
_diffrn_orient_matrix_UB_23      -0.0301311000
_diffrn_orient_matrix_UB_31      -0.0111666000
_diffrn_orient_matrix_UB_32      0.0551634000
_diffrn_orient_matrix_UB_33      -0.0628550000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24603
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.812
_diffrn_reflns_theta_min         3.613
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.052
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1436
_exptl_crystal_preparation       'redox and theoretical (DFT) study'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: vapour diffusion of diethyl ether into acetonitrile solution'
_exptl_crystal_size_max          0.679
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         12926
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0921P)²+3.6452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11417
_reflns_number_total             12926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03484d3.cif
_cod_data_source_block           mgr26-1
_cod_depositor_comments
'Adding full bibliography for 7714784--7714786.cif.'
_cod_original_cell_volume        3371.5(2)
_cod_database_code               7714784
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.875
_shelx_estimated_absorpt_t_min   0.231
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 P1, F11, F12, F13, F14, F15, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P1, F11, F12, F17, F18, F19, F20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F21, F22, F23, F24, F25, F26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F21, F22, F27, F28, F29, F30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2. Same fragment restrains
{P2, F21, F22, F27, F28, F29, F30} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P2, F21, F22, F23, F24, F25, F26}
{P1, F11, F12, F17, F18, F19, F20} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P1, F11, F12, F13, F14, F15, F16}
3. Others
 Fixed Sof: F13(0.6) F14(0.6) F15(0.6) F16(0.6) F17(0.4) F18(0.4) F19(0.4)
 F20(0.4) F23(0.6) F24(0.6) F25(0.6) F26(0.6) F27(0.4) F28(0.4) F29(0.4)
 F30(0.4)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
 C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44), C49(H49),
  C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58), C59(H59)
4.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C), C60(H60A,H60B,H60C), C81(H81A,H81B,
 H81C), C91(H91A,H91B,H91C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.309
_oxdiff_exptl_absorpt_empirical_full_min 0.662
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.43439(2) 0.55691(2) 0.25224(2) 0.03780(10) Uani 1 1 d . . . . .
N9 N 0.3247(3) 0.58246(19) 0.1494(2) 0.0422(7) Uani 1 1 d . . . . .
N10 N 0.3910(2) 0.64535(18) 0.3194(2) 0.0377(6) Uani 1 1 d . . . . .
N11 N 0.4217(2) 0.68681(19) 0.4078(2) 0.0392(6) Uani 1 1 d . . . . .
N12 N 0.3205(3) 0.74875(19) 0.3256(2) 0.0419(7) Uani 1 1 d . . . . .
N1 N 0.4840(3) 0.4861(2) 0.1719(2) 0.0429(7) Uani 1 1 d . . . . .
N2 N 0.5665(2) 0.65874(18) 0.2678(2) 0.0392(6) Uani 1 1 d . . . . .
N3 N 0.6212(3) 0.74977(19) 0.3174(2) 0.0414(6) Uani 1 1 d . . . . .
N4 N 0.7010(2) 0.7068(2) 0.2388(2) 0.0419(6) Uani 1 1 d . . . . .
N5 N 0.5215(2) 0.52128(18) 0.3584(2) 0.0386(6) Uani 1 1 d . . . . .
N6 N 0.3185(2) 0.44231(19) 0.2373(2) 0.0419(7) Uani 1 1 d . . . . .
N7 N 0.2127(2) 0.3915(2) 0.1739(2) 0.0456(7) Uani 1 1 d . . . . .
N8 N 0.2679(2) 0.32068(19) 0.2685(2) 0.0425(7) Uani 1 1 d . . . . .
C1 C 0.4373(3) 0.3958(2) 0.1246(3) 0.0475(9) Uani 1 1 d . . . . .
H1 H 0.378067 0.358971 0.129485 0.057 Uiso 1 1 calc R U . . .
C2 C 0.4725(4) 0.3548(3) 0.0692(3) 0.0523(9) Uani 1 1 d . . . . .
H2 H 0.439560 0.290589 0.038546 0.063 Uiso 1 1 calc R U . . .
C3 C 0.5550(4) 0.4073(3) 0.0587(3) 0.0555(10) Uani 1 1 d . . . . .
H3 H 0.578384 0.380195 0.019441 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6040(3) 0.5001(3) 0.1058(3) 0.0495(9) Uani 1 1 d . . . . .
H4 H 0.660898 0.537716 0.098908 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5689(3) 0.5375(2) 0.1634(3) 0.0434(8) Uani 1 1 d . . . . .
C6 C 0.6136(3) 0.6331(2) 0.2207(2) 0.0395(7) Uani 1 1 d . . . . .
C7 C 0.7018(3) 0.7773(2) 0.2988(3) 0.0421(8) Uani 1 1 d . . . . .
C8 C 0.7824(3) 0.8721(2) 0.3368(3) 0.0449(8) Uani 1 1 d . . . . .
C9 C 0.8911(4) 0.8913(3) 0.3593(3) 0.0606(11) Uani 1 1 d . . . . .
H9 H 0.916206 0.842964 0.351987 0.073 Uiso 1 1 calc R U . . .
C10 C 0.9635(4) 0.9813(3) 0.3926(4) 0.0732(14) Uani 1 1 d . . . . .
H10 H 1.037898 0.994432 0.407127 0.088 Uiso 1 1 calc R U . . .
C11 C 0.9281(4) 1.0516(3) 0.4048(4) 0.0703(13) Uani 1 1 d . . . . .
H11 H 0.978038 1.112976 0.427157 0.084 Uiso 1 1 calc R U . . .
C12 C 0.8210(4) 1.0333(3) 0.3849(4) 0.0621(11) Uani 1 1 d . . . . .
H12 H 0.797362 1.082077 0.395175 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7466(4) 0.9429(3) 0.3493(3) 0.0509(9) Uani 1 1 d . . . . .
H13 H 0.671934 0.930018 0.333821 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7695(3) 0.7097(3) 0.1966(3) 0.0445(8) Uani 1 1 d . . . . .
C15 C 0.8445(3) 0.6680(3) 0.2182(3) 0.0499(9) Uani 1 1 d . . . . .
H15 H 0.854805 0.642226 0.263645 0.060 Uiso 1 1 calc R U . . .
C16 C 0.9037(3) 0.6650(3) 0.1718(3) 0.0592(11) Uani 1 1 d . . . . .
H16 H 0.954534 0.636085 0.185203 0.071 Uiso 1 1 calc R U . . .
C17 C 0.8903(4) 0.7036(4) 0.1061(3) 0.0691(14) Uani 1 1 d . . . . .
C18 C 0.8179(4) 0.7468(4) 0.0880(3) 0.0700(14) Uani 1 1 d . . . . .
H18 H 0.809197 0.774252 0.043790 0.084 Uiso 1 1 calc R U . . .
C19 C 0.7565(3) 0.7510(3) 0.1341(3) 0.0556(10) Uani 1 1 d . . . . .
H19 H 0.707418 0.781574 0.122178 0.067 Uiso 1 1 calc R U . . .
C20 C 0.9544(5) 0.6980(6) 0.0555(4) 0.103(3) Uani 1 1 d . . . . .
H20A H 0.995765 0.659810 0.072731 0.154 Uiso 1 1 calc R U . . .
H20B H 1.005123 0.759452 0.069803 0.154 Uiso 1 1 calc R U . . .
H20C H 0.904075 0.671173 -0.008761 0.154 Uiso 1 1 calc R U . . .
C21 C 0.6278(3) 0.5674(2) 0.4181(3) 0.0438(8) Uani 1 1 d . . . . .
H21 H 0.667860 0.620852 0.413057 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6800(3) 0.5392(2) 0.4861(3) 0.0438(8) Uani 1 1 d . . . . .
H22 H 0.755795 0.571997 0.526088 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6226(3) 0.4634(2) 0.4963(3) 0.0433(8) Uani 1 1 d . . . . .
H23 H 0.657538 0.444805 0.544511 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5134(3) 0.4149(2) 0.4352(3) 0.0430(8) Uani 1 1 d . . . . .
H24 H 0.472045 0.362334 0.440683 0.052 Uiso 1 1 calc R U . . .
C25 C 0.4650(3) 0.4442(2) 0.3659(3) 0.0402(7) Uani 1 1 d . . . . .
C26 C 0.3527(3) 0.4012(2) 0.2944(3) 0.0404(7) Uani 1 1 d . . . . .
C27 C 0.1834(3) 0.3183(2) 0.1937(3) 0.0451(8) Uani 1 1 d . . . . .
C28 C 0.0743(3) 0.2444(3) 0.1413(3) 0.0483(9) Uani 1 1 d . . . . .
C29 C 0.0590(4) 0.1536(3) 0.1098(3) 0.0604(11) Uani 1 1 d . . . . .
H29 H 0.120126 0.136284 0.126430 0.072 Uiso 1 1 calc R U . . .
C30 C -0.0457(4) 0.0878(3) 0.0538(4) 0.0665(12) Uani 1 1 d . . . . .
H30 H -0.055898 0.025490 0.032080 0.080 Uiso 1 1 calc R U . . .
C31 C -0.1345(4) 0.1123(3) 0.0297(3) 0.0603(11) Uani 1 1 d . . . . .
H31 H -0.205814 0.066967 -0.008993 0.072 Uiso 1 1 calc R U . . .
C32 C -0.1209(4) 0.2025(3) 0.0614(3) 0.0634(12) Uani 1 1 d . . . . .
H32 H -0.182557 0.219161 0.044704 0.076 Uiso 1 1 calc R U . . .
C33 C -0.0164(3) 0.2688(3) 0.1179(3) 0.0580(11) Uani 1 1 d . . . . .
H33 H -0.006715 0.330803 0.140509 0.070 Uiso 1 1 calc R U . . .
C34 C 0.2685(3) 0.2553(2) 0.3128(3) 0.0417(8) Uani 1 1 d . . . . .
C35 C 0.3331(3) 0.2056(2) 0.3118(3) 0.0430(8) Uani 1 1 d . . . . .
H35 H 0.371456 0.210700 0.278027 0.052 Uiso 1 1 calc R U . . .
C36 C 0.3411(3) 0.1482(2) 0.3608(3) 0.0458(8) Uani 1 1 d . . . . .
H36 H 0.384433 0.113152 0.359899 0.055 Uiso 1 1 calc R U . . .
C37 C 0.2865(3) 0.1415(2) 0.4112(3) 0.0471(9) Uani 1 1 d . . . . .
C38 C 0.2188(3) 0.1903(3) 0.4083(3) 0.0495(9) Uani 1 1 d . . . . .
H38 H 0.179073 0.184422 0.440849 0.059 Uiso 1 1 calc R U . . .
C39 C 0.2090(3) 0.2468(2) 0.3589(3) 0.0477(9) Uani 1 1 d . . . . .
H39 H 0.162260 0.279212 0.356623 0.057 Uiso 1 1 calc R U . . .
C40 C 0.3020(4) 0.0845(3) 0.4689(3) 0.0575(10) Uani 1 1 d . . . . .
H40A H 0.324406 0.037142 0.445442 0.086 Uiso 1 1 calc R U . . .
H40B H 0.233071 0.055705 0.469113 0.086 Uiso 1 1 calc R U . . .
H40C H 0.358558 0.123269 0.530009 0.086 Uiso 1 1 calc R U . . .
C41 C 0.2844(4) 0.5385(3) 0.0614(3) 0.0495(9) Uani 1 1 d . . . . .
H41 H 0.313527 0.496528 0.043121 0.059 Uiso 1 1 calc R U . . .
C42 C 0.2034(4) 0.5517(3) -0.0025(3) 0.0619(11) Uani 1 1 d . . . . .
H42 H 0.176660 0.519075 -0.063987 0.074 Uiso 1 1 calc R U . . .
C43 C 0.1613(5) 0.6120(3) 0.0224(3) 0.0727(15) Uani 1 1 d . . . . .
H43 H 0.104700 0.621894 -0.021234 0.087 Uiso 1 1 calc R U . . .
C44 C 0.2022(4) 0.6588(3) 0.1126(3) 0.0635(12) Uani 1 1 d . . . . .
H44 H 0.174464 0.701713 0.131524 0.076 Uiso 1 1 calc R U . . .
C45 C 0.2824(3) 0.6428(2) 0.1738(3) 0.0457(8) Uani 1 1 d . . . . .
C46 C 0.3299(3) 0.6816(2) 0.2706(3) 0.0423(8) Uani 1 1 d . . . . .
C47 C 0.3779(3) 0.7486(2) 0.4105(3) 0.0405(8) Uani 1 1 d . . . . .
C48 C 0.3890(3) 0.8084(2) 0.4921(3) 0.0423(8) Uani 1 1 d . . . . .
C49 C 0.4166(3) 0.9018(2) 0.5104(3) 0.0458(8) Uani 1 1 d . . . . .
H49 H 0.423806 0.927578 0.467797 0.055 Uiso 1 1 calc R U . . .
C50 C 0.4334(3) 0.9569(3) 0.5909(3) 0.0510(9) Uani 1 1 d . . . . .
H50 H 0.453601 1.020766 0.603584 0.061 Uiso 1 1 calc R U . . .
C51 C 0.4215(4) 0.9208(3) 0.6532(3) 0.0568(10) Uani 1 1 d . . . . .
H51 H 0.434451 0.959511 0.708778 0.068 Uiso 1 1 calc R U . . .
C52 C 0.3902(4) 0.8271(3) 0.6335(3) 0.0579(10) Uani 1 1 d . . . . .
H52 H 0.379554 0.801305 0.675170 0.069 Uiso 1 1 calc R U . . .
C53 C 0.3744(3) 0.7709(3) 0.5535(3) 0.0485(9) Uani 1 1 d . . . . .
H53 H 0.353733 0.707012 0.540665 0.058 Uiso 1 1 calc R U . . .
C54 C 0.2623(3) 0.8066(2) 0.2997(3) 0.0433(8) Uani 1 1 d . . . . .
C55 C 0.1753(3) 0.8030(2) 0.3159(3) 0.0478(9) Uani 1 1 d . . . . .
H55 H 0.154291 0.764513 0.345394 0.057 Uiso 1 1 calc R U . . .
C56 C 0.1190(3) 0.8576(3) 0.2875(3) 0.0542(10) Uani 1 1 d . . . . .
H56 H 0.059841 0.857362 0.299488 0.065 Uiso 1 1 calc R U . . .
C57 C 0.1463(4) 0.9121(3) 0.2426(3) 0.0540(10) Uani 1 1 d . . . . .
C58 C 0.2350(4) 0.9147(3) 0.2282(3) 0.0524(9) Uani 1 1 d . . . . .
H58 H 0.255406 0.952649 0.198075 0.063 Uiso 1 1 calc R U . . .
C59 C 0.2944(4) 0.8628(3) 0.2571(3) 0.0491(9) Uani 1 1 d . . . . .
H59 H 0.355926 0.865589 0.247876 0.059 Uiso 1 1 calc R U . . .
C60 C 0.0779(4) 0.9652(3) 0.2062(4) 0.0679(13) Uani 1 1 d . . . . .
H60A H 0.019820 0.927500 0.145289 0.102 Uiso 1 1 calc R U . . .
H60B H 0.124406 1.020940 0.205447 0.102 Uiso 1 1 calc R U . . .
H60C H 0.045292 0.981371 0.244277 0.102 Uiso 1 1 calc R U . . .
N80 N 0.8737(4) 0.6962(3) 0.4416(4) 0.0773(12) Uani 1 1 d . . . . .
C80 C 0.9472(5) 0.6806(3) 0.4793(4) 0.0699(13) Uani 1 1 d . . . . .
C81 C 1.0414(7) 0.6623(6) 0.5308(5) 0.111(2) Uani 1 1 d . . . . .
H81A H 1.081792 0.655408 0.497252 0.167 Uiso 1 1 calc R U . . .
H81B H 1.016945 0.605981 0.542131 0.167 Uiso 1 1 calc R U . . .
H81C H 1.089062 0.713234 0.587784 0.167 Uiso 1 1 calc R U . . .
N90 N 0.2980(6) 1.1625(5) 0.0870(5) 0.1077(19) Uani 1 1 d . . . . .
C90 C 0.3660(5) 1.1349(3) 0.0955(4) 0.0659(12) Uani 1 1 d . . . . .
C91 C 0.4542(6) 1.1082(4) 0.1111(5) 0.0877(17) Uani 1 1 d . . . . .
H91A H 0.439730 1.063685 0.055773 0.132 Uiso 1 1 calc R U . . .
H91B H 0.464343 1.080331 0.157094 0.132 Uiso 1 1 calc R U . . .
H91C H 0.520458 1.161646 0.131480 0.132 Uiso 1 1 calc R U . . .
P1 P 0.07258(9) 0.52038(9) 0.32025(9) 0.0650(3) Uani 1 1 d D . . . .
F11 F 0.1414(4) 0.4603(3) 0.3134(3) 0.1159(15) Uani 1 1 d D . . . .
F12 F 0.0053(4) 0.5821(4) 0.3265(3) 0.1246(16) Uani 1 1 d D . . . .
F13 F 0.1045(8) 0.5711(6) 0.2531(7) 0.115(2) Uani 0.6 1 d D . P A 1
F14 F 0.1750(5) 0.6018(4) 0.3971(6) 0.102(2) Uani 0.6 1 d D . P A 1
F15 F 0.0379(9) 0.4807(6) 0.3785(6) 0.128(3) Uani 0.6 1 d D . P A 1
F16 F -0.0300(6) 0.4528(6) 0.2271(5) 0.100(2) Uani 0.6 1 d D . P A 1
F17 F 0.0153(11) 0.4917(8) 0.2193(6) 0.097(4) Uani 0.4 1 d D . P A 2
F18 F 0.1654(10) 0.5927(9) 0.3294(11) 0.140(5) Uani 0.4 1 d D . P A 2
F19 F 0.1397(9) 0.5460(8) 0.4306(5) 0.092(3) Uani 0.4 1 d D . P A 2
F20 F -0.0135(13) 0.4268(11) 0.3120(13) 0.196(7) Uani 0.4 1 d D . P A 2
P2 P 0.45985(10) 0.83978(8) 0.09079(10) 0.0673(3) Uani 1 1 d D . . . .
F21 F 0.3676(4) 0.8644(5) 0.1011(3) 0.1439(19) Uani 1 1 d D . . . .
F22 F 0.5521(4) 0.8284(4) 0.0698(5) 0.182(3) Uani 1 1 d D . . . .
F23 F 0.3716(5) 0.7574(4) -0.0027(5) 0.108(2) Uani 0.6 1 d D . P B 1
F24 F 0.4800(11) 0.7623(6) 0.1232(5) 0.170(5) Uani 0.6 1 d D . P B 1
F25 F 0.5438(10) 0.9165(9) 0.1755(7) 0.212(8) Uani 0.6 1 d D . P B 1
F26 F 0.4406(6) 0.9057(4) 0.0299(5) 0.0970(18) Uani 0.6 1 d D . P B 1
F27 F 0.3657(8) 0.7415(7) 0.0576(9) 0.123(4) Uani 0.4 1 d D . P B 2
F28 F 0.4804(8) 0.8241(10) 0.1832(8) 0.139(5) Uani 0.4 1 d D . P B 2
F29 F 0.5465(8) 0.9381(7) 0.1481(9) 0.095(4) Uani 0.4 1 d D . P B 2
F30 F 0.4349(13) 0.8252(12) -0.0033(8) 0.157(5) Uiso 0.4 1 d D . P B 2
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'
F F 0.0727 0.0534 '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'
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
_geom_angle_publ_flag
N9 Ru1 N5 170.19(12) . . ?
N10 Ru1 N9 78.01(12) . . ?
N10 Ru1 N1 168.46(11) . . ?
N10 Ru1 N2 93.21(11) . . ?
N10 Ru1 N5 97.61(12) . . ?
N1 Ru1 N9 94.44(12) . . ?
N1 Ru1 N5 91.15(12) . . ?
N2 Ru1 N9 93.06(12) . . ?
N2 Ru1 N1 78.35(12) . . ?
N2 Ru1 N5 95.96(12) . . ?
N6 Ru1 N9 93.66(12) . . ?
N6 Ru1 N10 95.19(12) . . ?
N6 Ru1 N1 93.99(12) . . ?
N6 Ru1 N2 170.18(12) . . ?
N6 Ru1 N5 77.89(12) . . ?
C41 N9 Ru1 125.9(3) . . ?
C41 N9 C45 117.4(3) . . ?
C45 N9 Ru1 116.3(3) . . ?
N11 N10 Ru1 134.7(2) . . ?
C46 N10 Ru1 115.0(2) . . ?
C46 N10 N11 109.6(3) . . ?
C47 N11 N10 105.9(3) . . ?
C46 N12 C47 105.1(3) . . ?
C46 N12 C54 126.9(3) . . ?
C47 N12 C54 128.0(3) . . ?
C1 N1 Ru1 126.3(3) . . ?
C1 N1 C5 117.6(3) . . ?
C5 N1 Ru1 116.1(2) . . ?
N3 N2 Ru1 135.3(2) . . ?
C6 N2 Ru1 115.0(2) . . ?
C6 N2 N3 109.7(3) . . ?
C7 N3 N2 105.6(3) . . ?
C6 N4 C7 104.9(3) . . ?
C6 N4 C14 126.4(3) . . ?
C7 N4 C14 128.5(3) . . ?
C21 N5 Ru1 125.1(2) . . ?
C21 N5 C25 118.6(3) . . ?
C25 N5 Ru1 116.3(2) . . ?
N7 N6 Ru1 133.3(2) . . ?
C26 N6 Ru1 115.6(2) . . ?
C26 N6 N7 110.6(3) . . ?
C27 N7 N6 105.6(3) . . ?
C26 N8 C27 105.2(3) . . ?
C26 N8 C34 126.4(3) . . ?
C27 N8 C34 128.3(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(4) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 C6 111.5(3) . . ?
C4 C5 C6 126.4(4) . . ?
N2 C6 N4 108.6(3) . . ?
N2 C6 C5 118.9(3) . . ?
N4 C6 C5 132.5(3) . . ?
N3 C7 N4 111.2(3) . . ?
N3 C7 C8 124.6(3) . . ?
N4 C7 C8 124.2(3) . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 C13 119.9(4) . . ?
C13 C8 C7 118.4(4) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 119.6(4) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 N4 119.1(4) . . ?
C19 C14 N4 119.0(4) . . ?
C19 C14 C15 121.9(4) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C20 120.2(6) . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 C20 120.7(6) . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(5) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 118.4(5) . . ?
C14 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21 119.1 . . ?
N5 C21 C22 121.8(3) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(4) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
N5 C25 C24 121.6(3) . . ?
N5 C25 C26 111.4(3) . . ?
C24 C25 C26 127.0(3) . . ?
N6 C26 N8 107.6(3) . . ?
N6 C26 C25 118.6(3) . . ?
N8 C26 C25 133.7(3) . . ?
N7 C27 N8 110.9(3) . . ?
N7 C27 C28 123.6(3) . . ?
N8 C27 C28 125.5(3) . . ?
C29 C28 C27 122.7(4) . . ?
C29 C28 C33 119.4(4) . . ?
C33 C28 C27 117.7(4) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(4) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
C35 C34 N8 118.9(3) . . ?
C39 C34 N8 119.4(3) . . ?
C39 C34 C35 121.7(3) . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 118.9(4) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 C38 118.8(4) . . ?
C36 C37 C40 120.3(4) . . ?
C38 C37 C40 120.9(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(4) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 H39 120.7 . . ?
C38 C39 C34 118.6(4) . . ?
C38 C39 H39 120.7 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N9 C41 H41 118.6 . . ?
N9 C41 C42 122.7(4) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.4(4) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 118.9(4) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(4) . . ?
C45 C44 H44 120.3 . . ?
N9 C45 C46 111.2(3) . . ?
C44 C45 N9 122.1(4) . . ?
C44 C45 C46 126.6(4) . . ?
N10 C46 N12 108.8(3) . . ?
N10 C46 C45 118.4(3) . . ?
N12 C46 C45 132.7(3) . . ?
N11 C47 N12 110.5(3) . . ?
N11 C47 C48 124.4(3) . . ?
N12 C47 C48 125.1(3) . . ?
C49 C48 C47 121.5(3) . . ?
C53 C48 C47 118.8(3) . . ?
C53 C48 C49 119.7(4) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.7(4) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.2(4) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.1(4) . . ?
C52 C51 H51 120.5 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 H53 120.1 . . ?
C52 C53 C48 119.9(4) . . ?
C52 C53 H53 120.1 . . ?
C55 C54 N12 119.4(3) . . ?
C55 C54 C59 121.8(4) . . ?
C59 C54 N12 118.8(3) . . ?
C54 C55 H55 121.1 . . ?
C54 C55 C56 117.8(4) . . ?
C56 C55 H55 121.1 . . ?
C55 C56 H56 119.0 . . ?
C57 C56 C55 122.0(4) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 C58 118.6(4) . . ?
C56 C57 C60 120.7(4) . . ?
C58 C57 C60 120.6(4) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 121.1(4) . . ?
C59 C58 H58 119.5 . . ?
C54 C59 H59 120.7 . . ?
C58 C59 C54 118.7(4) . . ?
C58 C59 H59 120.7 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N80 C80 C81 177.8(7) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N90 C90 C91 175.4(7) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
F11 P1 F12 178.7(3) . . ?
F11 P1 F13 91.1(3) . . ?
F11 P1 F16 92.2(4) . . ?
F11 P1 F19 86.2(3) . . ?
F11 P1 F20 83.8(8) . . ?
F12 P1 F13 87.7(3) . . ?
F12 P1 F16 88.1(4) . . ?
F12 P1 F19 94.2(3) . . ?
F12 P1 F20 97.5(8) . . ?
F14 P1 F11 92.2(3) . . ?
F14 P1 F12 87.2(3) . . ?
F14 P1 F13 84.5(5) . . ?
F14 P1 F16 165.6(5) . . ?
F15 P1 F11 94.1(4) . . ?
F15 P1 F12 87.1(4) . . ?
F15 P1 F13 174.7(5) . . ?
F15 P1 F14 95.9(6) . . ?
F15 P1 F16 97.4(5) . . ?
F16 P1 F13 81.7(5) . . ?
F17 P1 F11 89.5(5) . . ?
F17 P1 F12 90.1(5) . . ?
F17 P1 F19 175.6(5) . . ?
F17 P1 F20 89.3(8) . . ?
F18 P1 F11 83.6(7) . . ?
F18 P1 F12 95.2(7) . . ?
F18 P1 F17 92.5(8) . . ?
F18 P1 F19 87.8(7) . . ?
F18 P1 F20 167.2(10) . . ?
F20 P1 F19 89.4(8) . . ?
F21 P2 F22 168.4(4) . . ?
F21 P2 F23 90.8(4) . . ?
F21 P2 F26 78.1(3) . . ?
F21 P2 F27 77.2(5) . . ?
F21 P2 F28 81.7(6) . . ?
F21 P2 F29 93.1(5) . . ?
F22 P2 F23 88.8(4) . . ?
F22 P2 F26 90.3(4) . . ?
F22 P2 F27 109.8(6) . . ?
F22 P2 F28 108.5(6) . . ?
F22 P2 F29 82.2(5) . . ?
F23 P2 F26 84.2(4) . . ?
F24 P2 F21 114.5(6) . . ?
F24 P2 F22 76.9(6) . . ?
F24 P2 F23 83.7(4) . . ?
F24 P2 F26 162.6(5) . . ?
F25 P2 F21 90.8(6) . . ?
F25 P2 F22 89.4(6) . . ?
F25 P2 F23 177.9(8) . . ?
F25 P2 F24 96.8(7) . . ?
F25 P2 F26 94.8(7) . . ?
F28 P2 F27 78.0(6) . . ?
F29 P2 F27 162.9(8) . . ?
F29 P2 F28 86.8(7) . . ?
F30 P2 F21 106.0(6) . . ?
F30 P2 F22 65.8(6) . . ?
F30 P2 F27 88.8(8) . . ?
F30 P2 F28 163.0(9) . . ?
F30 P2 F29 107.5(8) . . ?
P2 F22 F30 55.0(5) . . ?
P2 F30 F22 59.2(5) . . ?
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 N9 2.076(3) . ?
Ru1 N10 2.034(3) . ?
Ru1 N1 2.075(3) . ?
Ru1 N2 2.044(3) . ?
Ru1 N5 2.083(3) . ?
Ru1 N6 2.034(3) . ?
N9 C41 1.347(5) . ?
N9 C45 1.359(5) . ?
N10 N11 1.373(4) . ?
N10 C46 1.319(5) . ?
N11 C47 1.319(4) . ?
N12 C46 1.362(5) . ?
N12 C47 1.382(5) . ?
N12 C54 1.442(5) . ?
N1 C1 1.348(5) . ?
N1 C5 1.365(5) . ?
N2 N3 1.366(4) . ?
N2 C6 1.319(5) . ?
N3 C7 1.315(5) . ?
N4 C6 1.362(5) . ?
N4 C7 1.369(5) . ?
N4 C14 1.437(5) . ?
N5 C21 1.344(5) . ?
N5 C25 1.364(4) . ?
N6 N7 1.364(4) . ?
N6 C26 1.320(5) . ?
N7 C27 1.315(5) . ?
N8 C26 1.373(4) . ?
N8 C27 1.375(5) . ?
N8 C34 1.436(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(5) . ?
C5 C6 1.460(5) . ?
C7 C8 1.478(5) . ?
C8 C9 1.382(6) . ?
C8 C13 1.386(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(6) . ?
C14 C19 1.370(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(8) . ?
C17 C18 1.377(8) . ?
C17 C20 1.507(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.409(7) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.373(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(5) . ?
C25 C26 1.455(5) . ?
C27 C28 1.471(5) . ?
C28 C29 1.383(6) . ?
C28 C33 1.396(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 C39 1.383(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(6) . ?
C37 C38 1.399(6) . ?
C37 C40 1.496(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(6) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.364(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.359(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.358(6) . ?
C45 C46 1.458(5) . ?
C47 C48 1.462(5) . ?
C48 C49 1.392(5) . ?
C48 C53 1.392(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(6) . ?
C54 C59 1.388(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.377(7) . ?
C57 C58 1.384(7) . ?
C57 C60 1.516(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.382(6) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N80 C80 1.131(7) . ?
C80 C81 1.450(9) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
N90 C90 1.151(8) . ?
C90 C91 1.392(8) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
P1 F11 1.579(4) . ?
P1 F12 1.579(4) . ?
P1 F13 1.696(7) . ?
P1 F14 1.548(6) . ?
P1 F15 1.480(6) . ?
P1 F16 1.593(7) . ?
P1 F17 1.516(10) . ?
P1 F18 1.455(9) . ?
P1 F19 1.670(7) . ?
P1 F20 1.627(11) . ?
P2 F21 1.543(5) . ?
P2 F22 1.551(5) . ?
P2 F23 1.618(6) . ?
P2 F24 1.532(7) . ?
P2 F25 1.491(8) . ?
P2 F26 1.658(6) . ?
P2 F27 1.606(9) . ?
P2 F28 1.605(9) . ?
P2 F29 1.552(8) . ?
P2 F30 1.480(12) . ?
F22 F30 1.647(15) . ?
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
Ru1 N9 C41 C42 172.5(3) . . . . ?
Ru1 N9 C45 C44 -173.6(4) . . . . ?
Ru1 N9 C45 C46 3.4(4) . . . . ?
Ru1 N10 N11 C47 169.8(3) . . . . ?
Ru1 N10 C46 N12 -171.1(2) . . . . ?
Ru1 N10 C46 C45 11.9(4) . . . . ?
Ru1 N1 C1 C2 176.8(3) . . . . ?
Ru1 N1 C5 C4 -174.3(3) . . . . ?
Ru1 N1 C5 C6 5.0(4) . . . . ?
Ru1 N2 N3 C7 178.7(3) . . . . ?
Ru1 N2 C6 N4 -178.8(2) . . . . ?
Ru1 N2 C6 C5 0.0(4) . . . . ?
Ru1 N5 C21 C22 -179.4(3) . . . . ?
Ru1 N5 C25 C24 -178.3(3) . . . . ?
Ru1 N5 C25 C26 1.2(4) . . . . ?
Ru1 N6 N7 C27 171.8(3) . . . . ?
Ru1 N6 C26 N8 -173.3(2) . . . . ?
Ru1 N6 C26 C25 5.1(4) . . . . ?
N9 C41 C42 C43 0.5(7) . . . . ?
N9 C45 C46 N10 -10.1(5) . . . . ?
N9 C45 C46 N12 173.8(4) . . . . ?
N10 N11 C47 N12 -0.7(4) . . . . ?
N10 N11 C47 C48 179.4(3) . . . . ?
N11 N10 C46 N12 1.1(4) . . . . ?
N11 N10 C46 C45 -175.9(3) . . . . ?
N11 C47 C48 C49 132.8(4) . . . . ?
N11 C47 C48 C53 -45.4(5) . . . . ?
N12 C47 C48 C49 -47.1(5) . . . . ?
N12 C47 C48 C53 134.7(4) . . . . ?
N12 C54 C55 C56 -178.0(3) . . . . ?
N12 C54 C59 C58 176.7(3) . . . . ?
N1 C1 C2 C3 -2.4(7) . . . . ?
N1 C5 C6 N2 -3.3(5) . . . . ?
N1 C5 C6 N4 175.1(4) . . . . ?
N2 N3 C7 N4 0.0(4) . . . . ?
N2 N3 C7 C8 179.3(4) . . . . ?
N3 N2 C6 N4 0.4(4) . . . . ?
N3 N2 C6 C5 179.2(3) . . . . ?
N3 C7 C8 C9 142.4(4) . . . . ?
N3 C7 C8 C13 -37.8(6) . . . . ?
N4 C7 C8 C9 -38.3(6) . . . . ?
N4 C7 C8 C13 141.4(4) . . . . ?
N4 C14 C15 C16 174.9(3) . . . . ?
N4 C14 C19 C18 -174.9(4) . . . . ?
N5 C21 C22 C23 -2.1(6) . . . . ?
N5 C25 C26 N6 -4.2(5) . . . . ?
N5 C25 C26 N8 173.8(4) . . . . ?
N6 N7 C27 N8 -0.1(5) . . . . ?
N6 N7 C27 C28 -179.6(4) . . . . ?
N7 N6 C26 N8 0.1(4) . . . . ?
N7 N6 C26 C25 178.6(3) . . . . ?
N7 C27 C28 C29 128.1(5) . . . . ?
N7 C27 C28 C33 -47.3(6) . . . . ?
N8 C27 C28 C29 -51.4(7) . . . . ?
N8 C27 C28 C33 133.2(5) . . . . ?
N8 C34 C35 C36 174.5(3) . . . . ?
N8 C34 C39 C38 -173.7(3) . . . . ?
C1 N1 C5 C4 2.6(6) . . . . ?
C1 N1 C5 C6 -178.0(3) . . . . ?
C1 C2 C3 C4 1.9(7) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 N1 -3.1(6) . . . . ?
C3 C4 C5 C6 177.7(4) . . . . ?
C4 C5 C6 N2 176.0(4) . . . . ?
C4 C5 C6 N4 -5.5(7) . . . . ?
C5 N1 C1 C2 0.2(6) . . . . ?
C6 N2 N3 C7 -0.2(4) . . . . ?
C6 N4 C7 N3 0.3(4) . . . . ?
C6 N4 C7 C8 -179.0(4) . . . . ?
C6 N4 C14 C15 -74.2(5) . . . . ?
C6 N4 C14 C19 103.8(5) . . . . ?
C7 N4 C6 N2 -0.4(4) . . . . ?
C7 N4 C6 C5 -179.0(4) . . . . ?
C7 N4 C14 C15 112.3(4) . . . . ?
C7 N4 C14 C19 -69.7(5) . . . . ?
C7 C8 C9 C10 178.4(5) . . . . ?
C7 C8 C13 C12 -179.8(4) . . . . ?
C8 C9 C10 C11 1.1(9) . . . . ?
C9 C8 C13 C12 -0.1(7) . . . . ?
C9 C10 C11 C12 0.6(9) . . . . ?
C10 C11 C12 C13 -2.0(9) . . . . ?
C11 C12 C13 C8 1.8(8) . . . . ?
C13 C8 C9 C10 -1.3(7) . . . . ?
C14 N4 C6 N2 -175.1(3) . . . . ?
C14 N4 C6 C5 6.3(7) . . . . ?
C14 N4 C7 N3 174.9(4) . . . . ?
C14 N4 C7 C8 -4.4(6) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C15 C14 C19 C18 3.0(6) . . . . ?
C15 C16 C17 C18 1.1(7) . . . . ?
C15 C16 C17 C20 -179.0(4) . . . . ?
C16 C17 C18 C19 -1.1(7) . . . . ?
C17 C18 C19 C14 -0.9(7) . . . . ?
C19 C14 C15 C16 -2.9(6) . . . . ?
C20 C17 C18 C19 179.0(5) . . . . ?
C21 N5 C25 C24 2.7(5) . . . . ?
C21 N5 C25 C26 -177.8(3) . . . . ?
C21 C22 C23 C24 2.3(6) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 N5 -2.3(6) . . . . ?
C23 C24 C25 C26 178.2(4) . . . . ?
C24 C25 C26 N6 175.3(4) . . . . ?
C24 C25 C26 N8 -6.7(7) . . . . ?
C25 N5 C21 C22 -0.5(5) . . . . ?
C26 N6 N7 C27 0.0(4) . . . . ?
C26 N8 C27 N7 0.1(5) . . . . ?
C26 N8 C27 C28 179.7(4) . . . . ?
C26 N8 C34 C35 -68.7(5) . . . . ?
C26 N8 C34 C39 108.1(4) . . . . ?
C27 N8 C26 N6 -0.1(4) . . . . ?
C27 N8 C26 C25 -178.3(4) . . . . ?
C27 N8 C34 C35 113.2(4) . . . . ?
C27 N8 C34 C39 -70.0(5) . . . . ?
C27 C28 C29 C30 -174.0(5) . . . . ?
C27 C28 C33 C32 173.9(4) . . . . ?
C28 C29 C30 C31 -0.2(8) . . . . ?
C29 C28 C33 C32 -1.6(7) . . . . ?
C29 C30 C31 C32 -0.5(8) . . . . ?
C30 C31 C32 C33 0.2(8) . . . . ?
C31 C32 C33 C28 0.9(8) . . . . ?
C33 C28 C29 C30 1.3(8) . . . . ?
C34 N8 C26 N6 -178.6(3) . . . . ?
C34 N8 C26 C25 3.3(7) . . . . ?
C34 N8 C27 N7 178.5(4) . . . . ?
C34 N8 C27 C28 -1.9(7) . . . . ?
C34 C35 C36 C37 -0.9(6) . . . . ?
C35 C34 C39 C38 3.0(6) . . . . ?
C35 C36 C37 C38 3.1(6) . . . . ?
C35 C36 C37 C40 -175.7(4) . . . . ?
C36 C37 C38 C39 -2.2(6) . . . . ?
C37 C38 C39 C34 -0.7(6) . . . . ?
C39 C34 C35 C36 -2.2(6) . . . . ?
C40 C37 C38 C39 176.5(4) . . . . ?
C41 N9 C45 C44 0.2(6) . . . . ?
C41 N9 C45 C46 177.2(3) . . . . ?
C41 C42 C43 C44 0.2(8) . . . . ?
C42 C43 C44 C45 -0.6(9) . . . . ?
C43 C44 C45 N9 0.4(7) . . . . ?
C43 C44 C45 C46 -176.1(5) . . . . ?
C44 C45 C46 N10 166.8(4) . . . . ?
C44 C45 C46 N12 -9.4(7) . . . . ?
C45 N9 C41 C42 -0.7(6) . . . . ?
C46 N10 N11 C47 -0.2(4) . . . . ?
C46 N12 C47 N11 1.4(4) . . . . ?
C46 N12 C47 C48 -178.7(3) . . . . ?
C46 N12 C54 C55 117.6(4) . . . . ?
C46 N12 C54 C59 -60.8(5) . . . . ?
C47 N12 C46 N10 -1.5(4) . . . . ?
C47 N12 C46 C45 174.9(4) . . . . ?
C47 N12 C54 C55 -61.9(5) . . . . ?
C47 N12 C54 C59 119.6(4) . . . . ?
C47 C48 C49 C50 -175.7(4) . . . . ?
C47 C48 C53 C52 176.6(4) . . . . ?
C48 C49 C50 C51 -1.2(6) . . . . ?
C49 C48 C53 C52 -1.6(6) . . . . ?
C49 C50 C51 C52 -1.0(7) . . . . ?
C50 C51 C52 C53 1.9(7) . . . . ?
C51 C52 C53 C48 -0.6(7) . . . . ?
C53 C48 C49 C50 2.5(6) . . . . ?
C54 N12 C46 N10 178.9(3) . . . . ?
C54 N12 C46 C45 -4.7(6) . . . . ?
C54 N12 C47 N11 -179.0(3) . . . . ?
C54 N12 C47 C48 0.9(6) . . . . ?
C54 C55 C56 C57 1.7(6) . . . . ?
C55 C54 C59 C58 -1.7(6) . . . . ?
C55 C56 C57 C58 -2.3(6) . . . . ?
C55 C56 C57 C60 175.2(4) . . . . ?
C56 C57 C58 C59 0.9(6) . . . . ?
C57 C58 C59 C54 1.0(6) . . . . ?
C59 C54 C55 C56 0.4(6) . . . . ?
C60 C57 C58 C59 -176.6(4) . . . . ?
F21 P2 F22 F30 -46.3(18) . . . . ?
F21 P2 F30 F22 171.3(4) . . . . ?
F27 P2 F22 F30 79.3(9) . . . . ?
F27 P2 F30 F22 -112.4(6) . . . . ?
F28 P2 F22 F30 162.8(9) . . . . ?
F28 P2 F30 F22 -74(2) . . . . ?
F29 P2 F22 F30 -113.2(9) . . . . ?
F29 P2 F30 F22 72.7(7) . . . . ?
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 0.228 0.768 0.760 203 40 ' '
2 0.083 0.821 0.440 7 0 ' '
3 0.772 0.232 0.240 203 40 ' '
4 0.917 0.179 0.559 7 0 ' '
