#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:48:50 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289479 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714786.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_7714786
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         'C57 H45 N15 Ru, 2(F6 P)'
_chemical_formula_sum            'C57 H45 F12 N15 P2 Ru'
_chemical_formula_weight         1331.09
_chemical_name_common            'Ru(II) complex of pyrimidine-triazole ligand'
_chemical_name_systematic        '[Ru(L4-pyrimidine)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             2023-03-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-03-21 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                103.299(6)
_cell_angle_beta                 112.553(7)
_cell_angle_gamma                105.024(6)
_cell_formula_units_Z            2
_cell_length_a                   14.4360(10)
_cell_length_b                   16.0577(10)
_cell_length_c                   17.3704(12)
_cell_measurement_reflns_used    8585
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.7560
_cell_measurement_theta_min      4.3540
_cell_volume                     3337.6(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -22.00   1.00    7.50    --  -41.79 -38.00   0.00   94
  2  ω   -112.00 -21.00   1.00    7.50    --  -41.79 -38.00  90.00   91
  3  ω   -118.00 -49.00   1.00    7.50    --  -41.79 178.00-150.00   69
  4  ω    -28.00  26.00   1.00    7.50    --   41.79 -57.00-120.00   54
  5  ω     79.00 129.00   1.00    7.50    --   41.79 178.00-180.00   50
  6  ω     62.00 126.00   1.00    7.50    --   41.79 178.00 -60.00   64
  7  ω    121.00 176.00   1.00   25.00    --  112.00  45.00  90.00   55
  8  ω     40.00 133.00   1.00   25.00    --  112.00 -45.00 -30.00   93
  9  ω     42.00 138.00   1.00   25.00    --  112.00 -61.00-150.00   96
 10  ω    123.00 173.00   1.00   25.00    --  112.00 125.00-120.00   50
 11  ω     31.00 164.00   1.00   25.00    --  112.00 -15.00 -90.00  133
 12  ω     90.00 117.00   1.00   25.00    --  112.00-125.00 -30.00   27
 13  ω     30.00  79.00   1.00   25.00    --  112.00 -95.00-180.00   49
 14  ω     51.00 118.00   1.00   25.00    --  112.00-125.00  30.00   67
 15  ω     62.00 118.00   1.00   25.00    --  112.00-125.00-120.00   56
 16  ω     61.00  91.00   1.00   25.00    --  112.00 -95.00  30.00   30
 17  ω     55.00  82.00   1.00   25.00    --  112.00-125.00-180.00   27
 18  ω     86.00 116.00   1.00   25.00    --  112.00-125.00-180.00   30
 19  ω     37.00 138.00   1.00   25.00    --  112.00 -30.00 150.00  101
 20  ω     77.00 105.00   1.00   25.00    --  112.00-125.00 -90.00   28
 21  ω     31.00 128.00   1.00   25.00    --  112.00 -15.00  60.00   97
 22  ω     74.00 118.00   1.00   25.00    --  112.00-125.00 120.00   44
;
_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      0.0344321000
_diffrn_orient_matrix_UB_12      0.0499011000
_diffrn_orient_matrix_UB_13      -0.0563190000
_diffrn_orient_matrix_UB_21      0.1078875000
_diffrn_orient_matrix_UB_22      -0.0143589000
_diffrn_orient_matrix_UB_23      0.0352280000
_diffrn_orient_matrix_UB_31      -0.0536067000
_diffrn_orient_matrix_UB_32      -0.0934345000
_diffrn_orient_matrix_UB_33      -0.0791618000
_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  0.0688
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.683
_diffrn_reflns_theta_min         3.595
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.055
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76746
_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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1348
_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          0.189
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.999
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         13638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1772P)²+1.7912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2727
_refine_ls_wR_factor_ref         0.3036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9137
_reflns_number_total             13638
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03484d3.cif
_cod_data_source_block           mgr33
_cod_depositor_comments
'Adding full bibliography for 7714784--7714786.cif.'
_cod_original_cell_volume        3337.6(4)
_cod_database_code               7714786
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         RuCHNPF
_chemical_oxdiff_usercomment     L1081
_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   0.917
_shelx_estimated_absorpt_t_min   0.596
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C45(H45), C1(H1), C12(H12), C39(H39), C41(H41), C50(H50), C22(H22), C7(H7),
 C26(H26), C34(H34), C40(H40), C49(H49), C3(H3), C2(H2), C8(H8), C27(H27),
 C31(H31), C21(H21), C35(H35), C19(H19), C38(H38), C30(H30), C46(H46), C37(H37),
  C53(H53), C16(H16), C36(H36), C11(H11), C15(H15), C20(H20), C55(H55),
 C17(H17), C57(H57), C18(H18), C56(H56), C54(H54)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C29(H29A,H29B,H29C), C10(H10A,H10B,H10C)
;
_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 2.412
_oxdiff_exptl_absorpt_empirical_full_min 0.583
_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
Ru Ru 0.56447(4) 0.44787(3) 0.74785(3) 0.04766(19) Uani 1 1 d . . . . .
P2 P 0.5484(2) 0.15307(18) 0.89936(18) 0.0810(7) Uani 1 1 d . . . . .
P1 P 0.92459(19) 0.47594(17) 0.68117(19) 0.0768(6) Uani 1 1 d . . . . .
N8 N 0.6066(5) 0.3570(3) 0.6813(4) 0.0496(12) Uani 1 1 d . . . . .
N3 N 0.4320(5) 0.3454(3) 0.7348(4) 0.0471(12) Uani 1 1 d . . . . .
N11 N 0.4790(5) 0.4806(4) 0.6409(4) 0.0485(12) Uani 1 1 d . . . . .
N5 N 0.3024(5) 0.2992(4) 0.7669(4) 0.0501(12) Uani 1 1 d . . . . .
N13 N 0.6809(4) 0.5636(3) 0.7619(4) 0.0465(11) Uani 1 1 d . . . . .
N4 N 0.3796(4) 0.2534(3) 0.6862(4) 0.0481(12) Uani 1 1 d . . . . .
N10 N 0.6807(5) 0.2539(4) 0.6730(4) 0.0533(13) Uani 1 1 d . . . . .
N9 N 0.5785(5) 0.3153(4) 0.5921(4) 0.0517(13) Uani 1 1 d . . . . .
N12 N 0.3207(5) 0.4537(4) 0.5090(4) 0.0550(13) Uani 1 1 d . . . . .
N14 N 0.7860(5) 0.6139(4) 0.8243(4) 0.0559(14) Uani 1 1 d . . . . .
N6 N 0.6718(5) 0.4224(4) 0.8503(4) 0.0533(13) Uani 1 1 d . . . . .
F13 F 0.9836(6) 0.4053(6) 0.6710(5) 0.112(2) Uani 1 1 d . . . . .
N15 N 0.7323(5) 0.6837(4) 0.7285(4) 0.0540(13) Uani 1 1 d . . . . .
N1 N 0.5144(5) 0.5216(4) 0.8271(4) 0.0539(13) Uani 1 1 d . . . . .
C32 C 0.6237(6) 0.2541(4) 0.5906(5) 0.0510(14) Uani 1 1 d . . . . .
C44 C 0.7322(6) 0.7488(4) 0.6839(5) 0.0526(15) Uani 1 1 d . . . . .
C5 C 0.3855(6) 0.3731(5) 0.7813(5) 0.0522(15) Uani 1 1 d . . . . .
C42 C 0.5348(5) 0.5600(4) 0.6330(4) 0.0455(13) Uani 1 1 d . . . . .
C24 C 0.6699(6) 0.3217(4) 0.7296(5) 0.0548(16) Uani 1 1 d . . . . .
N2 N 0.5292(6) 0.6594(4) 0.9266(5) 0.0667(17) Uani 1 1 d . . . . .
F25 F 0.5184(6) 0.1541(6) 0.8028(5) 0.116(3) Uani 1 1 d . . . . .
C43 C 0.6475(6) 0.6053(4) 0.7055(5) 0.0486(14) Uani 1 1 d . . . . .
F12 F 1.0158(8) 0.5332(7) 0.7793(5) 0.145(4) Uani 1 1 d . . . . .
C45 C 0.6723(6) 0.8016(5) 0.6862(5) 0.0554(16) Uani 1 1 d . . . . .
H45 H 0.636729 0.799447 0.720918 0.067 Uiso 1 1 calc R U . . .
C1 C 0.5590(6) 0.6136(5) 0.8738(5) 0.0596(17) Uani 1 1 d . . . . .
H1 H 0.616911 0.648231 0.868134 0.072 Uiso 1 1 calc R U . . .
C51 C 0.8162(6) 0.6865(5) 0.8037(5) 0.0579(17) Uani 1 1 d . . . . .
C12 C 0.2523(7) 0.2603(6) 0.8760(5) 0.0618(17) Uani 1 1 d . . . . .
H12 H 0.303934 0.233999 0.890057 0.074 Uiso 1 1 calc R U . . .
C39 C 0.3755(6) 0.4322(4) 0.5771(5) 0.0542(16) Uani 1 1 d . . . . .
H39 H 0.338238 0.377955 0.581047 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2351(6) 0.2979(5) 0.8110(5) 0.0550(15) Uani 1 1 d . . . . .
C48 C 0.7003(8) 0.9172(6) 0.5251(6) 0.071(2) Uani 1 1 d . . . . .
H48A H 0.757666 0.928549 0.508906 0.106 Uiso 1 1 calc R U . . .
H48B H 0.702327 0.975266 0.557720 0.106 Uiso 1 1 calc R U . . .
H48C H 0.631440 0.884354 0.471791 0.106 Uiso 1 1 calc R U . . .
C29 C 0.9282(7) 0.0415(5) 0.7882(6) 0.069(2) Uani 1 1 d . . . . .
H29A H 0.917041 0.024471 0.834381 0.104 Uiso 1 1 calc R U . . .
H29B H 1.003559 0.079424 0.811760 0.104 Uiso 1 1 calc R U . . .
H29C H 0.907696 -0.013425 0.738962 0.104 Uiso 1 1 calc R U . . .
F22 F 0.6376(7) 0.1147(8) 0.8937(5) 0.143(4) Uani 1 1 d . . . . .
C41 C 0.4839(6) 0.5860(5) 0.5634(5) 0.0550(16) Uani 1 1 d . . . . .
H41 H 0.520051 0.639275 0.557547 0.066 Uiso 1 1 calc R U . . .
C33 C 0.6113(6) 0.1929(5) 0.5056(5) 0.0549(16) Uani 1 1 d . . . . .
C25 C 0.7398(6) 0.1969(4) 0.6993(5) 0.0531(15) Uani 1 1 d . . . . .
C50 C 0.7867(6) 0.7512(5) 0.6333(5) 0.0577(17) Uani 1 1 d . . . . .
H50 H 0.827925 0.715346 0.632691 0.069 Uiso 1 1 calc R U . . .
C22 C 0.7940(8) 0.3489(5) 0.8909(6) 0.075(2) Uani 1 1 d . . . . .
H22 H 0.825415 0.308582 0.875174 0.090 Uiso 1 1 calc R U . . .
C7 C 0.1602(7) 0.3377(5) 0.7882(5) 0.0602(17) Uani 1 1 d . . . . .
H7 H 0.149692 0.361724 0.743052 0.072 Uiso 1 1 calc R U . . .
C28 C 0.8603(7) 0.0947(5) 0.7564(6) 0.065(2) Uani 1 1 d . . . . .
C23 C 0.7155(6) 0.3618(4) 0.8270(5) 0.0551(16) Uani 1 1 d . . . . .
C26 C 0.7100(6) 0.1415(4) 0.7439(5) 0.0538(15) Uani 1 1 d . . . . .
H26 H 0.650770 0.138537 0.754196 0.065 Uiso 1 1 calc R U . . .
C52 C 0.9256(7) 0.7594(5) 0.8552(6) 0.0626(18) Uani 1 1 d . . . . .
C34 C 0.5826(7) 0.0981(5) 0.4865(5) 0.0610(18) Uani 1 1 d . . . . .
H34 H 0.576580 0.073225 0.528550 0.073 Uiso 1 1 calc R U . . .
C40 C 0.3769(6) 0.5298(5) 0.5025(5) 0.0541(15) Uani 1 1 d . . . . .
H40 H 0.342005 0.545910 0.454327 0.065 Uiso 1 1 calc R U . . .
C49 C 0.7789(7) 0.8076(5) 0.5840(5) 0.0594(17) Uani 1 1 d . . . . .
H49 H 0.816618 0.810654 0.551036 0.071 Uiso 1 1 calc R U . . .
C3 C 0.3942(7) 0.5151(5) 0.8908(6) 0.0655(19) Uani 1 1 d . . . . .
H3 H 0.337602 0.481486 0.898517 0.079 Uiso 1 1 calc R U . . .
C4 C 0.4293(6) 0.4716(4) 0.8354(5) 0.0495(14) Uani 1 1 d . . . . .
F16 F 0.8636(7) 0.5436(6) 0.6875(5) 0.135(3) Uani 1 1 d . . . . .
C47 C 0.7152(7) 0.8602(5) 0.5827(5) 0.0609(18) Uani 1 1 d . . . . .
F26 F 0.4557(8) 0.1804(8) 0.9072(8) 0.169(5) Uani 1 1 d . . . . .
C2 C 0.4461(7) 0.6099(5) 0.9341(6) 0.068(2) Uani 1 1 d . . . . .
H2 H 0.422090 0.640530 0.970074 0.081 Uiso 1 1 calc R U . . .
N7 N 0.7841(8) 0.4553(5) 1.0039(5) 0.084(3) Uani 1 1 d . . . . .
C8 C 0.0997(7) 0.3413(6) 0.8350(6) 0.069(2) Uani 1 1 d . . . . .
H8 H 0.049917 0.369575 0.822169 0.082 Uiso 1 1 calc R U . . .
C27 C 0.7724(7) 0.0911(5) 0.7724(5) 0.0632(19) Uani 1 1 d . . . . .
H27 H 0.754894 0.054105 0.802819 0.076 Uiso 1 1 calc R U . . .
C31 C 0.8253(6) 0.2016(5) 0.6814(5) 0.0564(16) Uani 1 1 d . . . . .
H31 H 0.843442 0.238692 0.651280 0.068 Uiso 1 1 calc R U . . .
C21 C 0.8271(9) 0.3969(6) 0.9801(6) 0.087(3) Uani 1 1 d . . . . .
H21 H 0.880620 0.387786 1.024426 0.105 Uiso 1 1 calc R U . . .
C35 C 0.5629(7) 0.0409(5) 0.4037(5) 0.0636(19) Uani 1 1 d . . . . .
H35 H 0.544724 -0.022480 0.390602 0.076 Uiso 1 1 calc R U . . .
F24 F 0.4662(10) 0.0502(5) 0.8579(7) 0.150(4) Uani 1 1 d . . . . .
C14 C 0.2216(7) 0.1295(4) 0.6704(5) 0.0597(18) Uani 1 1 d . . . . .
C19 C 0.2558(7) 0.0571(5) 0.6583(6) 0.066(2) Uani 1 1 d . . . . .
H19 H 0.328549 0.069523 0.673936 0.079 Uiso 1 1 calc R U . . .
C38 C 0.6209(7) 0.2296(5) 0.4431(5) 0.0636(19) Uani 1 1 d . . . . .
H38 H 0.640780 0.293118 0.456531 0.076 Uiso 1 1 calc R U . . .
C13 C 0.3010(6) 0.2255(4) 0.7079(5) 0.0543(16) Uani 1 1 d . . . . .
C30 C 0.8838(6) 0.1483(5) 0.7105(6) 0.0624(19) Uani 1 1 d . . . . .
H30 H 0.941208 0.149273 0.698122 0.075 Uiso 1 1 calc R U . . .
C46 C 0.6643(7) 0.8583(5) 0.6370(5) 0.0633(19) Uani 1 1 d . . . . .
H46 H 0.624985 0.895384 0.639894 0.076 Uiso 1 1 calc R U . . .
F11 F 0.9788(13) 0.5263(9) 0.6378(10) 0.196(5) Uani 1 1 d . . . . .
C37 C 0.6015(8) 0.1734(6) 0.3617(6) 0.068(2) Uani 1 1 d . . . . .
H37 H 0.608956 0.198507 0.320180 0.081 Uiso 1 1 calc R U . . .
C53 C 0.9443(7) 0.8535(6) 0.8843(6) 0.073(2) Uani 1 1 d . . . . .
H53 H 0.886101 0.872037 0.865370 0.087 Uiso 1 1 calc R U . . .
C16 C 0.0394(8) 0.0187(6) 0.6113(8) 0.089(3) Uani 1 1 d . . . . .
H16 H -0.032419 0.005839 0.599490 0.107 Uiso 1 1 calc R U . . .
C36 C 0.5702(8) 0.0778(6) 0.3415(6) 0.073(2) Uani 1 1 d . . . . .
H36 H 0.554231 0.038871 0.285464 0.087 Uiso 1 1 calc R U . . .
C11 C 0.1898(8) 0.2629(7) 0.9202(6) 0.076(2) Uani 1 1 d . . . . .
H11 H 0.199413 0.237208 0.964149 0.091 Uiso 1 1 calc R U . . .
C15 C 0.1130(7) 0.1113(6) 0.6443(6) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.088603 0.159563 0.648279 0.086 Uiso 1 1 calc R U . . .
C20 C 0.7117(8) 0.4665(5) 0.9390(5) 0.067(2) Uani 1 1 d . . . . .
H20 H 0.684351 0.509947 0.955576 0.080 Uiso 1 1 calc R U . . .
F23 F 0.5802(9) 0.1571(15) 0.9958(6) 0.261(10) Uani 1 1 d . . . . .
C9 C 0.1144(7) 0.3026(7) 0.9005(6) 0.077(3) Uani 1 1 d . . . . .
C55 C 1.1373(7) 0.8917(7) 0.9673(7) 0.082(3) Uani 1 1 d . . . . .
H55 H 1.207757 0.935552 1.005229 0.099 Uiso 1 1 calc R U . . .
F21 F 0.6384(10) 0.2488(7) 0.9474(10) 0.213(7) Uani 1 1 d . . . . .
C17 C 0.0742(8) -0.0520(7) 0.5970(9) 0.094(3) Uani 1 1 d . . . . .
H17 H 0.023926 -0.113020 0.569262 0.112 Uiso 1 1 calc R U . . .
C57 C 1.0158(7) 0.7330(6) 0.8811(6) 0.073(2) Uani 1 1 d . . . . .
H57 H 1.004926 0.670685 0.860698 0.087 Uiso 1 1 calc R U . . .
C18 C 0.1822(9) -0.0345(6) 0.6228(8) 0.088(3) Uani 1 1 d . . . . .
H18 H 0.205792 -0.083168 0.616691 0.105 Uiso 1 1 calc R U . . .
C56 C 1.1196(7) 0.7993(7) 0.9366(7) 0.079(3) Uani 1 1 d . . . . .
H56 H 1.178341 0.781159 0.953439 0.095 Uiso 1 1 calc R U . . .
C10 C 0.0486(8) 0.3062(10) 0.9504(7) 0.103(4) Uani 1 1 d . . . . .
H10A H 0.017521 0.351588 0.942268 0.154 Uiso 1 1 calc R U . . .
H10B H 0.095096 0.322755 1.013143 0.154 Uiso 1 1 calc R U . . .
H10C H -0.008527 0.246395 0.927478 0.154 Uiso 1 1 calc R U . . .
F15 F 0.8347(8) 0.4150(9) 0.5867(9) 0.247(9) Uani 1 1 d . . . . .
C54 C 1.0499(8) 0.9205(6) 0.9420(7) 0.082(3) Uani 1 1 d . . . . .
H54 H 1.061862 0.982993 0.963035 0.099 Uiso 1 1 calc R U . . .
F14 F 0.8696(13) 0.4204(7) 0.7258(15) 0.264(10) 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'
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
N8 Ru N3 93.8(2) . . ?
N8 Ru N11 97.1(2) . . ?
N8 Ru N13 95.0(2) . . ?
N8 Ru N6 77.7(2) . . ?
N8 Ru N1 168.6(2) . . ?
N3 Ru N6 91.9(2) . . ?
N11 Ru N3 96.7(2) . . ?
N11 Ru N6 170.3(2) . . ?
N11 Ru N1 91.2(2) . . ?
N13 Ru N3 170.1(2) . . ?
N13 Ru N11 77.9(2) . . ?
N13 Ru N6 94.3(2) . . ?
N13 Ru N1 94.4(2) . . ?
N1 Ru N3 77.4(2) . . ?
N1 Ru N6 95.1(2) . . ?
F25 P2 F22 87.7(4) . . ?
F26 P2 F25 96.0(6) . . ?
F26 P2 F22 173.3(7) . . ?
F26 P2 F24 86.6(6) . . ?
F24 P2 F25 90.1(5) . . ?
F24 P2 F22 87.9(6) . . ?
F23 P2 F25 177.3(9) . . ?
F23 P2 F22 93.1(6) . . ?
F23 P2 F26 83.4(7) . . ?
F23 P2 F24 92.5(9) . . ?
F21 P2 F25 95.0(8) . . ?
F21 P2 F22 86.9(6) . . ?
F21 P2 F26 98.2(6) . . ?
F21 P2 F24 172.6(8) . . ?
F21 P2 F23 82.5(9) . . ?
F12 P1 F13 90.6(4) . . ?
F12 P1 F16 91.5(4) . . ?
F12 P1 F14 83.8(9) . . ?
F16 P1 F13 178.0(5) . . ?
F11 P1 F13 88.4(6) . . ?
F11 P1 F12 96.5(8) . . ?
F11 P1 F16 91.2(7) . . ?
F11 P1 F15 86.2(10) . . ?
F11 P1 F14 177.9(6) . . ?
F15 P1 F13 87.4(5) . . ?
F15 P1 F12 176.7(8) . . ?
F15 P1 F16 90.5(4) . . ?
F15 P1 F14 93.5(11) . . ?
F14 P1 F13 89.5(5) . . ?
F14 P1 F16 90.9(6) . . ?
N9 N8 Ru 134.6(4) . . ?
C24 N8 Ru 116.4(5) . . ?
C24 N8 N9 108.8(5) . . ?
N4 N3 Ru 133.8(4) . . ?
C5 N3 Ru 115.6(4) . . ?
C5 N3 N4 110.6(5) . . ?
C42 N11 Ru 116.9(4) . . ?
C39 N11 Ru 126.8(5) . . ?
C39 N11 C42 116.2(6) . . ?
C5 N5 C6 126.6(6) . . ?
C5 N5 C13 105.4(6) . . ?
C13 N5 C6 127.8(6) . . ?
N14 N13 Ru 132.9(4) . . ?
C43 N13 Ru 116.1(4) . . ?
C43 N13 N14 110.6(5) . . ?
C13 N4 N3 104.9(5) . . ?
C32 N10 C24 104.3(6) . . ?
C32 N10 C25 129.8(6) . . ?
C24 N10 C25 125.9(6) . . ?
C32 N9 N8 105.1(5) . . ?
C39 N12 C40 115.7(6) . . ?
C51 N14 N13 105.3(6) . . ?
C23 N6 Ru 117.2(5) . . ?
C20 N6 Ru 126.8(5) . . ?
C20 N6 C23 115.7(6) . . ?
C43 N15 C44 126.8(6) . . ?
C43 N15 C51 104.5(6) . . ?
C51 N15 C44 128.7(6) . . ?
C1 N1 Ru 127.0(6) . . ?
C1 N1 C4 116.3(6) . . ?
C4 N1 Ru 116.7(4) . . ?
N10 C32 C33 125.3(6) . . ?
N9 C32 N10 112.8(6) . . ?
N9 C32 C33 122.0(6) . . ?
C45 C44 N15 119.8(7) . . ?
C45 C44 C50 121.2(7) . . ?
C50 C44 N15 118.8(6) . . ?
N3 C5 N5 108.7(6) . . ?
N3 C5 C4 118.0(6) . . ?
N5 C5 C4 133.3(7) . . ?
N11 C42 C43 110.8(5) . . ?
C41 C42 N11 120.4(6) . . ?
C41 C42 C43 128.8(6) . . ?
N8 C24 N10 109.0(6) . . ?
N8 C24 C23 117.4(6) . . ?
N10 C24 C23 133.6(6) . . ?
C1 N2 C2 116.6(7) . . ?
N13 C43 N15 108.3(6) . . ?
N13 C43 C42 118.0(6) . . ?
N15 C43 C42 133.7(6) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(8) . . ?
C46 C45 H45 120.0 . . ?
N1 C1 H1 116.7 . . ?
N2 C1 N1 126.6(8) . . ?
N2 C1 H1 116.7 . . ?
N14 C51 N15 111.3(6) . . ?
N14 C51 C52 123.0(7) . . ?
N15 C51 C52 125.7(7) . . ?
C6 C12 H12 121.2 . . ?
C6 C12 C11 117.7(8) . . ?
C11 C12 H12 121.2 . . ?
N11 C39 H39 116.7 . . ?
N12 C39 N11 126.7(6) . . ?
N12 C39 H39 116.7 . . ?
C12 C6 N5 118.4(7) . . ?
C12 C6 C7 123.1(8) . . ?
C7 C6 N5 118.4(7) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C42 C41 H41 121.3 . . ?
C42 C41 C40 117.3(6) . . ?
C40 C41 H41 121.3 . . ?
C34 C33 C32 120.0(7) . . ?
C38 C33 C32 119.7(6) . . ?
C38 C33 C34 120.2(7) . . ?
C26 C25 N10 119.0(7) . . ?
C31 C25 N10 118.0(7) . . ?
C31 C25 C26 123.0(6) . . ?
C44 C50 H50 120.5 . . ?
C49 C50 C44 119.0(7) . . ?
C49 C50 H50 120.5 . . ?
C23 C22 H22 120.6 . . ?
C23 C22 C21 118.8(8) . . ?
C21 C22 H22 120.6 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.2(8) . . ?
C8 C7 H7 120.9 . . ?
C27 C28 C29 121.4(8) . . ?
C30 C28 C29 120.1(8) . . ?
C30 C28 C27 118.5(7) . . ?
N6 C23 C24 110.8(6) . . ?
C22 C23 N6 120.3(7) . . ?
C22 C23 C24 128.8(7) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.4(7) . . ?
C27 C26 H26 121.3 . . ?
C53 C52 C51 122.6(8) . . ?
C53 C52 C57 118.7(8) . . ?
C57 C52 C51 118.5(7) . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(8) . . ?
C35 C34 H34 120.4 . . ?
N12 C40 C41 123.6(7) . . ?
N12 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C50 C49 H49 119.4 . . ?
C50 C49 C47 121.1(8) . . ?
C47 C49 H49 119.4 . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.6(8) . . ?
N1 C4 C5 112.2(6) . . ?
N1 C4 C3 120.3(6) . . ?
C3 C4 C5 127.5(7) . . ?
C49 C47 C48 121.8(8) . . ?
C49 C47 C46 118.1(7) . . ?
C46 C47 C48 120.0(7) . . ?
N2 C2 C3 122.5(8) . . ?
N2 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C20 N7 C21 116.1(8) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(8) . . ?
C9 C8 H8 120.0 . . ?
C28 C27 C26 121.5(8) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C25 C31 H31 121.5 . . ?
C25 C31 C30 117.0(8) . . ?
C30 C31 H31 121.5 . . ?
C22 C21 H21 119.2 . . ?
N7 C21 C22 121.5(8) . . ?
N7 C21 H21 119.2 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(7) . . ?
C36 C35 H35 119.9 . . ?
C19 C14 C13 119.5(7) . . ?
C15 C14 C19 119.9(7) . . ?
C15 C14 C13 120.6(7) . . ?
C14 C19 H19 119.7 . . ?
C14 C19 C18 120.6(8) . . ?
C18 C19 H19 119.7 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.7(7) . . ?
C37 C38 H38 119.7 . . ?
N5 C13 C14 125.2(7) . . ?
N4 C13 N5 110.3(6) . . ?
N4 C13 C14 124.4(7) . . ?
C28 C30 C31 122.7(8) . . ?
C28 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C45 C46 C47 120.5(7) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C38 C37 H37 120.4 . . ?
C38 C37 C36 119.3(8) . . ?
C36 C37 H37 120.4 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.7(9) . . ?
C54 C53 H53 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C15 119.6(9) . . ?
C35 C36 C37 120.5(8) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C12 C11 H11 119.3 . . ?
C9 C11 C12 121.4(9) . . ?
C9 C11 H11 119.3 . . ?
C14 C15 C16 119.3(8) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N6 C20 H20 116.3 . . ?
N7 C20 N6 127.4(8) . . ?
N7 C20 H20 116.3 . . ?
C8 C9 C10 119.8(10) . . ?
C11 C9 C8 119.6(8) . . ?
C11 C9 C10 120.6(11) . . ?
C56 C55 H55 119.8 . . ?
C56 C55 C54 120.5(8) . . ?
C54 C55 H55 119.8 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(9) . . ?
C18 C17 H17 119.4 . . ?
C52 C57 H57 119.8 . . ?
C56 C57 C52 120.3(8) . . ?
C56 C57 H57 119.8 . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 119.0(9) . . ?
C17 C18 H18 120.5 . . ?
C55 C56 C57 120.7(8) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.0(8) . . ?
C55 C54 H54 120.5 . . ?
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
Ru N8 2.015(5) . ?
Ru N3 2.069(5) . ?
Ru N11 2.068(5) . ?
Ru N13 2.048(5) . ?
Ru N6 2.070(6) . ?
Ru N1 2.068(6) . ?
P2 F25 1.568(8) . ?
P2 F22 1.590(8) . ?
P2 F26 1.555(8) . ?
P2 F24 1.561(9) . ?
P2 F23 1.538(9) . ?
P2 F21 1.513(10) . ?
P1 F13 1.602(7) . ?
P1 F12 1.553(8) . ?
P1 F16 1.576(7) . ?
P1 F11 1.496(10) . ?
P1 F15 1.517(9) . ?
P1 F14 1.566(12) . ?
N8 N9 1.383(8) . ?
N8 C24 1.326(9) . ?
N3 N4 1.351(7) . ?
N3 C5 1.306(9) . ?
N11 C42 1.388(8) . ?
N11 C39 1.341(9) . ?
N5 C5 1.344(9) . ?
N5 C6 1.448(10) . ?
N5 C13 1.366(9) . ?
N13 N14 1.352(8) . ?
N13 C43 1.322(8) . ?
N4 C13 1.331(10) . ?
N10 C32 1.351(9) . ?
N10 C24 1.375(9) . ?
N10 C25 1.440(8) . ?
N9 C32 1.315(8) . ?
N12 C39 1.325(9) . ?
N12 C40 1.336(9) . ?
N14 C51 1.313(10) . ?
N6 C23 1.357(9) . ?
N6 C20 1.345(9) . ?
N15 C44 1.436(9) . ?
N15 C43 1.357(9) . ?
N15 C51 1.381(10) . ?
N1 C1 1.345(9) . ?
N1 C4 1.360(10) . ?
C32 C33 1.489(10) . ?
C44 C45 1.365(10) . ?
C44 C50 1.386(11) . ?
C5 C4 1.458(9) . ?
C42 C43 1.468(9) . ?
C42 C41 1.373(10) . ?
C24 C23 1.462(11) . ?
N2 C1 1.313(10) . ?
N2 C2 1.327(12) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(11) . ?
C1 H1 0.9300 . ?
C51 C52 1.463(11) . ?
C12 H12 0.9300 . ?
C12 C6 1.370(11) . ?
C12 C11 1.395(13) . ?
C39 H39 0.9300 . ?
C6 C7 1.371(11) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 C47 1.498(11) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.494(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.379(10) . ?
C33 C34 1.391(10) . ?
C33 C38 1.384(11) . ?
C25 C26 1.396(11) . ?
C25 C31 1.372(11) . ?
C50 H50 0.9300 . ?
C50 C49 1.380(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.349(11) . ?
C22 C21 1.385(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(12) . ?
C28 C27 1.389(13) . ?
C28 C30 1.364(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(10) . ?
C52 C53 1.394(11) . ?
C52 C57 1.414(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(11) . ?
C40 H40 0.9300 . ?
C49 H49 0.9300 . ?
C49 C47 1.398(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(10) . ?
C3 C2 1.377(10) . ?
C47 C46 1.401(13) . ?
C2 H2 0.9300 . ?
N7 C21 1.326(13) . ?
N7 C20 1.296(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.390(15) . ?
C27 H27 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.397(10) . ?
C21 H21 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.371(13) . ?
C14 C19 1.380(11) . ?
C14 C13 1.470(9) . ?
C14 C15 1.380(12) . ?
C19 H19 0.9300 . ?
C19 C18 1.394(11) . ?
C38 H38 0.9300 . ?
C38 C37 1.367(11) . ?
C30 H30 0.9300 . ?
C46 H46 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.399(11) . ?
C53 H53 0.9300 . ?
C53 C54 1.403(12) . ?
C16 H16 0.9300 . ?
C16 C15 1.412(12) . ?
C16 C17 1.365(15) . ?
C36 H36 0.9300 . ?
C11 H11 0.9300 . ?
C11 C9 1.372(15) . ?
C15 H15 0.9300 . ?
C20 H20 0.9300 . ?
C9 C10 1.515(13) . ?
C55 H55 0.9300 . ?
C55 C56 1.374(14) . ?
C55 C54 1.403(14) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(15) . ?
C57 H57 0.9300 . ?
C57 C56 1.379(13) . ?
C18 H18 0.9300 . ?
C56 H56 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C54 H54 0.9300 . ?
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
Ru N8 N9 C32 -172.5(5) . . . . ?
Ru N8 C24 N10 173.3(5) . . . . ?
Ru N8 C24 C23 -8.8(9) . . . . ?
Ru N3 N4 C13 179.2(5) . . . . ?
Ru N3 C5 N5 -179.2(4) . . . . ?
Ru N3 C5 C4 1.1(8) . . . . ?
Ru N11 C42 C43 0.2(7) . . . . ?
Ru N11 C42 C41 179.5(5) . . . . ?
Ru N11 C39 N12 179.5(6) . . . . ?
Ru N13 N14 C51 -172.9(5) . . . . ?
Ru N13 C43 N15 175.4(4) . . . . ?
Ru N13 C43 C42 -6.6(8) . . . . ?
Ru N6 C23 C24 -3.7(8) . . . . ?
Ru N6 C23 C22 173.4(7) . . . . ?
Ru N6 C20 N7 -175.2(8) . . . . ?
Ru N1 C1 N2 -177.3(6) . . . . ?
Ru N1 C4 C5 -2.9(8) . . . . ?
Ru N1 C4 C3 176.8(6) . . . . ?
N8 N9 C32 N10 -0.9(8) . . . . ?
N8 N9 C32 C33 179.2(6) . . . . ?
N8 C24 C23 N6 8.1(10) . . . . ?
N8 C24 C23 C22 -168.7(8) . . . . ?
N3 N4 C13 N5 1.7(8) . . . . ?
N3 N4 C13 C14 179.4(7) . . . . ?
N3 C5 C4 N1 1.2(9) . . . . ?
N3 C5 C4 C3 -178.5(7) . . . . ?
N11 C42 C43 N13 4.2(9) . . . . ?
N11 C42 C43 N15 -178.4(7) . . . . ?
N11 C42 C41 C40 -0.5(10) . . . . ?
N5 C5 C4 N1 -178.4(7) . . . . ?
N5 C5 C4 C3 1.9(14) . . . . ?
N5 C6 C7 C8 -176.2(6) . . . . ?
N13 N14 C51 N15 -0.4(9) . . . . ?
N13 N14 C51 C52 180.0(7) . . . . ?
N4 N3 C5 N5 1.9(8) . . . . ?
N4 N3 C5 C4 -177.8(6) . . . . ?
N10 C32 C33 C34 48.1(11) . . . . ?
N10 C32 C33 C38 -136.4(8) . . . . ?
N10 C24 C23 N6 -174.6(8) . . . . ?
N10 C24 C23 C22 8.6(15) . . . . ?
N10 C25 C26 C27 -176.8(6) . . . . ?
N10 C25 C31 C30 177.7(6) . . . . ?
N9 N8 C24 N10 -2.4(8) . . . . ?
N9 N8 C24 C23 175.5(6) . . . . ?
N9 C32 C33 C34 -132.0(8) . . . . ?
N9 C32 C33 C38 43.5(11) . . . . ?
N14 N13 C43 N15 1.8(8) . . . . ?
N14 N13 C43 C42 179.9(6) . . . . ?
N14 C51 C52 C53 -131.1(9) . . . . ?
N14 C51 C52 C57 44.9(13) . . . . ?
N15 C44 C45 C46 -174.3(7) . . . . ?
N15 C44 C50 C49 174.3(7) . . . . ?
N15 C51 C52 C53 49.3(14) . . . . ?
N15 C51 C52 C57 -134.7(9) . . . . ?
C32 N10 C24 N8 1.8(8) . . . . ?
C32 N10 C24 C23 -175.6(8) . . . . ?
C32 N10 C25 C26 -120.6(8) . . . . ?
C32 N10 C25 C31 61.2(10) . . . . ?
C32 C33 C34 C35 174.9(7) . . . . ?
C32 C33 C38 C37 -174.9(8) . . . . ?
C44 N15 C43 N13 178.7(6) . . . . ?
C44 N15 C43 C42 1.1(13) . . . . ?
C44 N15 C51 N14 -179.2(7) . . . . ?
C44 N15 C51 C52 0.4(13) . . . . ?
C44 C45 C46 C47 1.7(12) . . . . ?
C44 C50 C49 C47 -1.5(11) . . . . ?
C5 N3 N4 C13 -2.2(8) . . . . ?
C5 N5 C6 C12 -104.2(9) . . . . ?
C5 N5 C6 C7 73.2(9) . . . . ?
C5 N5 C13 N4 -0.6(8) . . . . ?
C5 N5 C13 C14 -178.3(7) . . . . ?
C42 N11 C39 N12 -1.7(11) . . . . ?
C42 C41 C40 N12 1.4(11) . . . . ?
C24 N8 N9 C32 2.0(8) . . . . ?
C24 N10 C32 N9 -0.5(8) . . . . ?
C24 N10 C32 C33 179.4(7) . . . . ?
C24 N10 C25 C26 58.6(10) . . . . ?
C24 N10 C25 C31 -119.5(8) . . . . ?
C43 N13 N14 C51 -0.9(8) . . . . ?
C43 N15 C44 C45 67.6(10) . . . . ?
C43 N15 C44 C50 -107.3(9) . . . . ?
C43 N15 C51 N14 1.5(9) . . . . ?
C43 N15 C51 C52 -178.9(8) . . . . ?
C43 C42 C41 C40 178.7(7) . . . . ?
C45 C44 C50 C49 -0.6(11) . . . . ?
C1 N1 C4 C5 179.1(6) . . . . ?
C1 N1 C4 C3 -1.2(10) . . . . ?
C1 N2 C2 C3 1.3(14) . . . . ?
C51 N15 C44 C45 -111.5(9) . . . . ?
C51 N15 C44 C50 73.5(10) . . . . ?
C51 N15 C43 N13 -2.0(8) . . . . ?
C51 N15 C43 C42 -179.6(8) . . . . ?
C51 C52 C53 C54 172.7(9) . . . . ?
C51 C52 C57 C56 -174.0(9) . . . . ?
C12 C6 C7 C8 1.1(11) . . . . ?
C12 C11 C9 C8 -0.1(14) . . . . ?
C12 C11 C9 C10 -179.0(9) . . . . ?
C39 N11 C42 C43 -178.7(6) . . . . ?
C39 N11 C42 C41 0.6(9) . . . . ?
C39 N12 C40 C41 -2.3(10) . . . . ?
C6 N5 C5 N3 174.6(6) . . . . ?
C6 N5 C5 C4 -5.7(13) . . . . ?
C6 N5 C13 N4 -176.0(6) . . . . ?
C6 N5 C13 C14 6.4(12) . . . . ?
C6 C12 C11 C9 -0.7(13) . . . . ?
C6 C7 C8 C9 -1.9(12) . . . . ?
C48 C47 C46 C45 176.1(7) . . . . ?
C29 C28 C27 C26 179.1(7) . . . . ?
C29 C28 C30 C31 -178.1(7) . . . . ?
C41 C42 C43 N13 -175.2(7) . . . . ?
C41 C42 C43 N15 2.3(13) . . . . ?
C33 C34 C35 C36 -1.0(13) . . . . ?
C33 C38 C37 C36 0.8(14) . . . . ?
C25 N10 C32 N9 178.8(7) . . . . ?
C25 N10 C32 C33 -1.3(12) . . . . ?
C25 N10 C24 N8 -177.6(7) . . . . ?
C25 N10 C24 C23 5.0(13) . . . . ?
C25 C26 C27 C28 -0.6(11) . . . . ?
C25 C31 C30 C28 -1.3(11) . . . . ?
C50 C44 C45 C46 0.5(11) . . . . ?
C50 C49 C47 C48 -176.2(8) . . . . ?
C50 C49 C47 C46 3.6(11) . . . . ?
C7 C8 C9 C11 1.4(13) . . . . ?
C7 C8 C9 C10 -179.7(8) . . . . ?
C23 N6 C20 N7 -2.5(14) . . . . ?
C23 C22 C21 N7 -0.7(17) . . . . ?
C26 C25 C31 C30 -0.4(11) . . . . ?
C52 C53 C54 C55 2.3(17) . . . . ?
C52 C57 C56 C55 -0.2(17) . . . . ?
C34 C33 C38 C37 0.6(13) . . . . ?
C34 C35 C36 C37 2.5(15) . . . . ?
C40 N12 C39 N11 2.5(11) . . . . ?
C49 C47 C46 C45 -3.7(11) . . . . ?
C4 N1 C1 N2 0.5(12) . . . . ?
C4 C3 C2 N2 -2.1(14) . . . . ?
C2 N2 C1 N1 -0.5(13) . . . . ?
C2 C3 C4 N1 2.0(12) . . . . ?
C2 C3 C4 C5 -178.4(8) . . . . ?
C27 C28 C30 C31 2.0(12) . . . . ?
C31 C25 C26 C27 1.3(11) . . . . ?
C21 C22 C23 N6 1.5(14) . . . . ?
C21 C22 C23 C24 178.0(9) . . . . ?
C21 N7 C20 N6 3.3(16) . . . . ?
C14 C19 C18 C17 2.3(17) . . . . ?
C19 C14 C13 N5 -141.8(8) . . . . ?
C19 C14 C13 N4 40.8(12) . . . . ?
C19 C14 C15 C16 4.6(15) . . . . ?
C38 C33 C34 C35 -0.5(12) . . . . ?
C38 C37 C36 C35 -2.4(15) . . . . ?
C13 N5 C5 N3 -0.8(8) . . . . ?
C13 N5 C5 C4 178.9(8) . . . . ?
C13 N5 C6 C12 70.2(10) . . . . ?
C13 N5 C6 C7 -112.4(8) . . . . ?
C13 C14 C19 C18 -179.9(9) . . . . ?
C13 C14 C15 C16 -177.9(9) . . . . ?
C30 C28 C27 C26 -1.0(12) . . . . ?
C53 C52 C57 C56 2.1(15) . . . . ?
C16 C17 C18 C19 -5(2) . . . . ?
C11 C12 C6 N5 177.5(7) . . . . ?
C11 C12 C6 C7 0.2(12) . . . . ?
C15 C14 C19 C18 -2.4(15) . . . . ?
C15 C14 C13 N5 40.6(12) . . . . ?
C15 C14 C13 N4 -136.7(9) . . . . ?
C15 C16 C17 C18 7(2) . . . . ?
C20 N6 C23 C24 -177.2(7) . . . . ?
C20 N6 C23 C22 -0.1(11) . . . . ?
C20 N7 C21 C22 -1.6(17) . . . . ?
C17 C16 C15 C14 -6.9(18) . . . . ?
C57 C52 C53 C54 -3.2(15) . . . . ?
C56 C55 C54 C53 -0.4(18) . . . . ?
C54 C55 C56 C57 -0.7(18) . . . . ?
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 -0.166 0.334 0.334 772 171 ' '
