#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:56:55 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/43/7134338.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_7134338
loop_
_publ_author_name
'Cui, Tianhua'
'Gong, Huihua'
'Ji, Li'
'Kong, Yuxuan'
'Yang, Siheng'
'Xue, Weichao'
'Zheng, Xueli'
'Fu, Haiyan'
'Cheng, Chong'
'Li, Shuang'
'Chen, Hua'
'Li, Ruixiang'
'Xu, Jiaqi'
_publ_section_title
;
 CO2-mediated hydrogen storage and release cycles realized by a bimetallic
 ruthenium complex in pure water
;
_journal_issue                   32
_journal_name_full               'Chemical Communications'
_journal_page_first              5946
_journal_page_last               5949
_journal_paper_doi               10.1039/D5CC00802F
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C62 H54 Cl N10 P2 Ru2, 2(C H2 Cl2), Cl'
_chemical_formula_sum            'C64 H58 Cl6 N10 P2 Ru2'
_chemical_formula_weight         1443.98
_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     iterative
_audit_creation_date             2024-10-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-10-24 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                105.317(2)
_cell_angle_beta                 97.2517(19)
_cell_angle_gamma                107.059(3)
_cell_formula_units_Z            2
_cell_length_a                   14.3295(4)
_cell_length_b                   15.7024(5)
_cell_length_c                   20.0157(4)
_cell_measurement_reflns_used    12897
_cell_measurement_temperature    144(3)
_cell_measurement_theta_max      28.9860
_cell_measurement_theta_min      3.3440
_cell_volume                     4050.0(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      144(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   53.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   40.0000 -141.0000 53

#__ type_ start__ end____ width___ exp.time_
  2 omega    2.00   66.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   40.0000 -141.0000 64

#__ type_ start__ end____ width___ exp.time_
  3 omega  -48.00   35.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  -40.0000   64.0000 83

#__ type_ start__ end____ width___ exp.time_
  4 omega  -23.00   22.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
  5 omega  -18.00   15.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
  6 omega  -81.00    2.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -57.0000   30.0000 83

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856 -178.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega   49.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  178.0000   30.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0488350000
_diffrn_orient_matrix_UB_12      0.0334224000
_diffrn_orient_matrix_UB_13      0.0148612000
_diffrn_orient_matrix_UB_21      -0.0152698000
_diffrn_orient_matrix_UB_22      0.0337354000
_diffrn_orient_matrix_UB_23      -0.0116401000
_diffrn_orient_matrix_UB_31      -0.0141582000
_diffrn_orient_matrix_UB_32      0.0150962000
_diffrn_orient_matrix_UB_33      0.0326026000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.909
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;

;
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         16545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0634
_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)+(0.0842P)²+9.5131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12166
_reflns_number_total             16545
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00802f2.cif
_cod_data_source_block           150115_s1_zz_m
_cod_depositor_comments
'Adding full bibliography for 7134338--7134339.cif.'
_cod_original_cell_volume        4049.97(19)
_cod_database_code               7134338
_shelx_shelxl_version_number     2014/7
_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   0.855
_shelx_estimated_absorpt_t_min   0.805
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1C(H1Ca,H1Cb), C0AA(H0Aa,H0Ab)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), N19(H19), C2(H2), C5(H5), C7(H7), N1(H1), C25(H25),
 C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C1A(H1A),
 C24(H24), C28(H28), C30(H30), C32(H32), C33(H33), C35(H35), C37(H37), C45(H45),
  C50(H50), C54(H54), C55(H55), C57(H57), C63(H63), C65(H65), C71(H71),
 C74(H74), C80(H80), C86(H86), C87(H87), C89(H89), C93(H93), C96(H96), C97(H97),
  C104(H104), C109(H109), C120(H120)
2.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c), C75(H75a,H75b,H75c), C91(H91a,H91b,
 H91c)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.80108(3) 0.33661(3) 0.17818(2) 0.01910(11) Uani 1 1 d . . . . .
Ru4 Ru 1.02977(3) 0.53381(3) 0.25080(2) 0.02164(11) Uani 1 1 d . . . . .
Cl9 Cl 0.92116(9) 0.41564(8) 0.29425(6) 0.0232(3) Uani 1 1 d . . . . .
P14 P 0.67425(10) 0.33779(9) 0.23809(6) 0.0213(3) Uani 1 1 d . . . . .
P16 P 1.16461(10) 0.50358(9) 0.30199(7) 0.0243(3) Uani 1 1 d . . . . .
C12 C 0.7175(6) -0.0584(4) 0.1197(4) 0.0466(16) Uani 1 1 d . . . . .
H12A H 0.6922 -0.0695 0.1599 0.070 Uiso 1 1 calc GR . . . .
H12B H 0.7866 -0.0537 0.1265 0.070 Uiso 1 1 calc GR . . . .
H12C H 0.6796 -0.1096 0.0776 0.070 Uiso 1 1 calc GR . . . .
C16 C 0.7393(4) 0.6177(4) 0.3432(3) 0.0333(12) Uani 1 1 d . . . . .
H16 H 0.7965 0.6710 0.3600 0.040 Uiso 1 1 calc R . . . .
C18 C 0.5688(4) 0.4604(4) 0.2924(3) 0.0339(13) Uani 1 1 d . . . . .
H18 H 0.5110 0.4076 0.2757 0.041 Uiso 1 1 calc R . . . .
N19 N 1.0777(4) 0.7247(3) 0.3858(2) 0.0338(11) Uani 1 1 d . . . . .
H19 H 1.0404 0.7020 0.4118 0.041 Uiso 1 1 calc R . . . .
C2 C 0.5636(5) 0.5453(4) 0.3288(3) 0.0393(14) Uani 1 1 d . . . . .
H2 H 0.5020 0.5494 0.3358 0.047 Uiso 1 1 calc R . . . .
N3 N 0.7067(3) 0.3016(3) 0.0872(2) 0.0220(9) Uani 1 1 d . . . . .
C5 C 0.6516(4) 0.0498(4) 0.0619(3) 0.0319(12) Uani 1 1 d . . . . .
H5 H 0.6043 0.0065 0.0220 0.038 Uiso 1 1 calc R . . . .
C7 C 0.5817(4) 0.1885(4) -0.0128(3) 0.0318(12) Uani 1 1 d . . . . .
H7 H 0.5452 0.1260 -0.0383 0.038 Uiso 1 1 calc R . . . .
N9 N 1.0854(3) 0.6734(3) 0.3231(2) 0.0303(10) Uani 1 1 d . . . . .
N1 N 0.7666(3) 0.1160(3) 0.1607(2) 0.0284(10) Uani 1 1 d . . . . .
H1 H 0.8095 0.1222 0.1973 0.034 Uiso 1 1 calc R . . . .
C13 C 0.8771(5) 0.2191(4) 0.0098(3) 0.0430(15) Uani 1 1 d . . . . .
H13A H 0.8717 0.1761 0.0367 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.9102 0.2020 -0.0278 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.8113 0.2166 -0.0100 0.064 Uiso 1 1 calc GR . . . .
C15 C 1.1357(5) 0.8170(4) 0.4040(3) 0.0398(15) Uani 1 1 d . . . . .
C3 C 0.7083(5) 0.0314(4) 0.1119(3) 0.0343(13) Uani 1 1 d . . . . .
N24 N 0.7489(3) 0.1878(3) 0.1445(2) 0.0227(9) Uani 1 1 d . . . . .
C25 C 0.6768(5) 0.2109(5) 0.4206(3) 0.0428(15) Uani 1 1 d . . . . .
H25 H 0.6780 0.1862 0.4580 0.051 Uiso 1 1 calc R . . . .
C4 C 1.2823(5) 0.2921(4) 0.2385(4) 0.0439(15) Uani 1 1 d . . . . .
H4 H 1.3452 0.2863 0.2406 0.053 Uiso 1 1 calc R . . . .
C6 C 0.6475(5) 0.6247(4) 0.3553(3) 0.0404(15) Uani 1 1 d . . . . .
H6 H 0.6432 0.6818 0.3806 0.048 Uiso 1 1 calc R . . . .
C8 C 1.1242(5) 0.5571(4) 0.5064(3) 0.0417(15) Uani 1 1 d . . . . .
H8 H 1.0838 0.5828 0.5320 0.050 Uiso 1 1 calc R . . . .
C9 C 1.1052(5) 0.2232(4) 0.2090(3) 0.0346(13) Uani 1 1 d . . . . .
H9 H 1.0480 0.1700 0.1909 0.041 Uiso 1 1 calc R . . . .
C10 C 0.3691(5) 0.1565(5) 0.0862(3) 0.0456(16) Uani 1 1 d . . . . .
H10 H 0.3083 0.1196 0.0547 0.055 Uiso 1 1 calc R . . . .
C11 C 1.3187(5) 0.5853(5) 0.2431(4) 0.0450(16) Uani 1 1 d . . . . .
H11 H 1.2835 0.5367 0.2014 0.054 Uiso 1 1 calc R . . . .
C14 C 1.1980(5) 0.2138(4) 0.2110(3) 0.0394(14) Uani 1 1 d . . . . .
H14 H 1.2033 0.1547 0.1938 0.047 Uiso 1 1 calc R . . . .
C17 C 0.6956(4) 0.3740(4) 0.0631(3) 0.0246(11) Uani 1 1 d . . . . .
C1A C 1.2254(5) 0.6988(5) 0.1232(4) 0.0437(15) Uani 1 1 d . . . . .
H1A H 1.2641 0.7305 0.0975 0.052 Uiso 1 1 calc R . . . .
N2 N 1.1127(3) 0.6060(3) 0.1979(2) 0.0287(10) Uani 1 1 d . . . . .
N21 N 0.8947(3) 0.5491(3) 0.1978(2) 0.0209(8) Uani 1 1 d . . . . .
C24 C 1.2556(6) 0.4928(5) 0.5015(4) 0.058(2) Uani 1 1 d . . . . .
H24 H 1.3036 0.4750 0.5244 0.069 Uiso 1 1 calc R . . . .
C1B C 0.6608(4) 0.4521(4) 0.2800(2) 0.0252(11) Uani 1 1 d . . . . .
C28 C 1.2240(5) 0.7465(5) 0.1919(4) 0.0436(15) Uani 1 1 d . . . . .
H28 H 1.2606 0.8101 0.2126 0.052 Uiso 1 1 calc R . . . .
C30 C 1.2736(5) 0.3794(4) 0.2630(3) 0.0385(14) Uani 1 1 d . . . . .
H30 H 1.3312 0.4323 0.2805 0.046 Uiso 1 1 calc R . . . .
C32 C 0.5036(4) 0.1758(4) 0.1796(3) 0.0321(12) Uani 1 1 d . . . . .
H32 H 0.5329 0.1507 0.2102 0.039 Uiso 1 1 calc R . . . .
C33 C 0.4125(5) 0.1213(5) 0.1310(3) 0.0452(16) Uani 1 1 d . . . . .
H33 H 0.3815 0.0597 0.1296 0.054 Uiso 1 1 calc R . . . .
C35 C 0.4157(4) 0.2487(5) 0.0871(3) 0.0362(13) Uani 1 1 d . . . . .
H35 H 0.3871 0.2728 0.0555 0.043 Uiso 1 1 calc R . . . .
C37 C 1.3399(5) 0.6637(4) 0.3670(4) 0.0476(17) Uani 1 1 d . . . . .
H37 H 1.3178 0.6693 0.4092 0.057 Uiso 1 1 calc R . . . .
C39 C 0.6508(4) 0.2122(4) 0.0498(3) 0.0263(11) Uani 1 1 d . . . . .
C43 C 0.9365(4) 0.3172(4) 0.0578(3) 0.0294(12) Uani 1 1 d . . . . .
C45 C 0.6042(5) 0.2887(4) 0.3528(3) 0.0381(14) Uani 1 1 d . . . . .
H45 H 0.5561 0.3159 0.3445 0.046 Uiso 1 1 calc R . . . .
N48 N 0.9298(3) 0.3465(3) 0.1257(2) 0.0217(9) Uani 1 1 d . . . . .
C50 C 1.1127(4) 0.5452(4) 0.4335(3) 0.0318(12) Uani 1 1 d . . . . .
H50 H 1.0635 0.5620 0.4109 0.038 Uiso 1 1 calc R . . . .
N52 N 0.9991(3) 0.4337(3) 0.1564(2) 0.0230(9) Uani 1 1 d . . . . .
C54 C 0.6262(4) 0.3532(4) 0.0002(3) 0.0302(12) Uani 1 1 d . . . . .
H54 H 0.6192 0.4012 -0.0167 0.036 Uiso 1 1 calc R . . . .
C55 C 1.0088(4) 0.3868(4) 0.0435(3) 0.0305(12) Uani 1 1 d . . . . .
H55 H 1.0278 0.3845 0.0005 0.037 Uiso 1 1 calc R . . . .
C57 C 1.1829(5) 0.8243(4) 0.3481(3) 0.0407(15) Uani 1 1 d . . . . .
H57 H 1.2278 0.8783 0.3442 0.049 Uiso 1 1 calc R . . . .
C60 C 0.6751(4) 0.2874(4) 0.3104(2) 0.0267(11) Uani 1 1 d . . . . .
N61 N 0.8235(3) 0.4640(3) 0.1662(2) 0.0203(8) Uani 1 1 d . . . . .
C63 C 0.6061(5) 0.2489(5) 0.4078(3) 0.0470(16) Uani 1 1 d . . . . .
H63 H 0.5585 0.2487 0.4354 0.056 Uiso 1 1 calc R . . . .
C65 C 1.2450(6) 0.4811(5) 0.4294(3) 0.0480(17) Uani 1 1 d . . . . .
H65 H 1.2852 0.4549 0.4039 0.058 Uiso 1 1 calc R . . . .
C67 C 1.2851(4) 0.5891(4) 0.3055(3) 0.0347(13) Uani 1 1 d . . . . .
C70 C 1.1801(4) 0.3903(4) 0.2621(3) 0.0279(11) Uani 1 1 d . . . . .
C71 C 0.7472(5) 0.2076(4) 0.3802(3) 0.0407(14) Uani 1 1 d . . . . .
H71 H 0.7949 0.1805 0.3895 0.049 Uiso 1 1 calc R . . . .
C74 C 0.5684(4) 0.2613(4) -0.0365(3) 0.0324(13) Uani 1 1 d . . . . .
H74 H 0.5202 0.2474 -0.0773 0.039 Uiso 1 1 calc R . . . .
C75 C 1.1387(7) 0.8879(5) 0.4708(4) 0.062(2) Uani 1 1 d . . . . .
H75A H 1.0741 0.8723 0.4823 0.093 Uiso 1 1 calc GR . . . .
H75B H 1.1563 0.9489 0.4647 0.093 Uiso 1 1 calc GR . . . .
H75C H 1.1876 0.8886 0.5085 0.093 Uiso 1 1 calc GR . . . .
C77 C 0.6791(4) 0.1482(3) 0.0829(3) 0.0243(10) Uani 1 1 d . . . . .
C80 C 0.7453(4) 0.2461(4) 0.3245(3) 0.0298(12) Uani 1 1 d . . . . .
H80 H 0.7921 0.2439 0.2965 0.036 Uiso 1 1 calc R . . . .
C82 C 0.8797(4) 0.6053(4) 0.1589(3) 0.0287(11) Uani 1 1 d . . . . .
C86 C 1.4584(5) 0.7255(5) 0.3038(5) 0.064(2) Uani 1 1 d . . . . .
H86 H 1.5164 0.7716 0.3037 0.077 Uiso 1 1 calc R . . . .
C87 C 1.4249(6) 0.7273(5) 0.3644(6) 0.067(2) Uani 1 1 d . . . . .
H87 H 1.4623 0.7748 0.4061 0.081 Uiso 1 1 calc R . . . .
C89 C 1.1706(5) 0.6057(5) 0.0930(4) 0.0405(14) Uani 1 1 d . . . . .
H89 H 1.1721 0.5742 0.0469 0.049 Uiso 1 1 calc R . . . .
C91 C 0.9419(5) 0.7077(4) 0.1804(4) 0.0455(16) Uani 1 1 d . . . . .
H91A H 0.9700 0.7305 0.2306 0.068 Uiso 1 1 calc GR . . . .
H91B H 0.9005 0.7425 0.1693 0.068 Uiso 1 1 calc GR . . . .
H91C H 0.9948 0.7155 0.1552 0.068 Uiso 1 1 calc GR . . . .
C93 C 0.8001(4) 0.5549(4) 0.1012(3) 0.0316(12) Uani 1 1 d . . . . .
H93 H 0.7751 0.5764 0.0663 0.038 Uiso 1 1 calc R . . . .
C96 C 1.4049(6) 0.6544(6) 0.2433(5) 0.061(2) Uani 1 1 d . . . . .
H96 H 1.4267 0.6522 0.2013 0.073 Uiso 1 1 calc R . . . .
C97 C 0.7465(4) 0.5322(4) 0.3064(2) 0.0264(11) Uani 1 1 d . . . . .
H97 H 0.8083 0.5283 0.2995 0.032 Uiso 1 1 calc R . . . .
C100 C 1.1494(4) 0.7346(4) 0.2992(3) 0.0340(13) Uani 1 1 d . . . . .
C101 C 1.0470(4) 0.4612(4) 0.1076(3) 0.0283(11) Uani 1 1 d . . . . .
C104 C 1.0960(4) 0.3105(4) 0.2335(3) 0.0284(11) Uani 1 1 d . . . . .
H104 H 1.0327 0.3157 0.2309 0.034 Uiso 1 1 calc R . . . .
C105 C 1.1662(4) 0.6964(4) 0.2289(3) 0.0351(13) Uani 1 1 d . . . . .
C107 C 1.1128(4) 0.5582(4) 0.1309(3) 0.0294(12) Uani 1 1 d . . . . .
C109 C 0.5045(4) 0.3033(4) 0.1353(3) 0.0290(11) Uani 1 1 d . . . . .
H109 H 0.5346 0.3651 0.1368 0.035 Uiso 1 1 calc R . . . .
C111 C 0.7652(4) 0.4641(4) 0.1071(2) 0.0215(10) Uani 1 1 d . . . . .
C114 C 1.1727(4) 0.5092(4) 0.3953(3) 0.0287(12) Uani 1 1 d . . . . .
C117 C 0.5496(4) 0.2681(4) 0.1816(2) 0.0244(11) Uani 1 1 d . . . . .
C120 C 1.1950(5) 0.5308(4) 0.5394(3) 0.0483(18) Uani 1 1 d . . . . .
H120 H 1.2027 0.5384 0.5877 0.058 Uiso 1 1 calc R . . . .
Cl3 Cl 1.29165(19) 0.41505(15) 0.07314(11) 0.0690(6) Uani 1 1 d . . . . .
Cl5 Cl 1.1570(2) 0.23323(19) -0.01457(16) 0.0989(9) Uani 1 1 d . . . . .
C1C C 1.2013(7) 0.3119(6) 0.0727(5) 0.070(2) Uani 1 1 d . . . . .
H1CA H 1.1461 0.3265 0.0907 0.084 Uiso 1 1 calc R . . . .
H1CB H 1.2302 0.2833 0.1033 0.084 Uiso 1 1 calc R . . . .
Cl1 Cl 0.90804(14) 0.09865(12) 0.28072(9) 0.0517(4) Uani 1 1 d . . . . .
Cl0A Cl 0.45794(17) 0.45405(16) -0.09516(12) 0.0776(7) Uani 1 1 d . . . . .
Cl1A Cl 0.3409(2) 0.26290(17) -0.17511(17) 0.1011(9) Uani 1 1 d . . . . .
C0AA C 0.3762(5) 0.3777(5) -0.1752(3) 0.0488(17) Uani 1 1 d . . . . .
H0AA H 0.3172 0.3954 -0.1823 0.059 Uiso 1 1 calc R . . . .
H0AB H 0.4088 0.3832 -0.2143 0.059 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P14 Ru1 Cl9 87.97(4) . . ?
N3 Ru1 Cl9 167.52(13) . . ?
N3 Ru1 P14 90.64(12) . . ?
N3 Ru1 N24 76.57(16) . . ?
N3 Ru1 N48 91.85(15) . . ?
N3 Ru1 N61 79.65(17) . . ?
N24 Ru1 Cl9 115.83(12) . . ?
N24 Ru1 P14 90.38(11) . . ?
N24 Ru1 N48 93.65(15) . . ?
N48 Ru1 Cl9 88.83(11) . . ?
N48 Ru1 P14 175.67(11) . . ?
N61 Ru1 Cl9 88.17(12) . . ?
N61 Ru1 P14 96.26(12) . . ?
N61 Ru1 N24 155.37(16) . . ?
N61 Ru1 N48 80.72(15) . . ?
P16 Ru4 Cl9 87.99(4) . . ?
N9 Ru4 Cl9 114.83(13) . . ?
N9 Ru4 P16 90.21(13) . . ?
N9 Ru4 N21 94.66(16) . . ?
N2 Ru4 Cl9 167.94(14) . . ?
N2 Ru4 P16 91.75(13) . . ?
N2 Ru4 N9 77.22(19) . . ?
N2 Ru4 N21 90.78(16) . . ?
N2 Ru4 N52 79.34(18) . . ?
N21 Ru4 Cl9 88.62(10) . . ?
N21 Ru4 P16 174.91(11) . . ?
N52 Ru4 Cl9 88.70(12) . . ?
N52 Ru4 P16 96.20(12) . . ?
N52 Ru4 N9 155.87(17) . . ?
N52 Ru4 N21 79.92(16) . . ?
Ru1 Cl9 Ru4 93.15(4) . . ?
C1B P14 Ru1 118.03(17) . . ?
C60 P14 Ru1 116.16(19) . . ?
C60 P14 C1B 102.6(2) . . ?
C60 P14 C117 102.0(2) . . ?
C117 P14 Ru1 113.16(16) . . ?
C117 P14 C1B 102.8(2) . . ?
C67 P16 Ru4 113.13(18) . . ?
C67 P16 C70 103.1(3) . . ?
C67 P16 C114 102.2(3) . . ?
C70 P16 Ru4 118.82(17) . . ?
C114 P16 Ru4 115.25(19) . . ?
C114 P16 C70 102.3(2) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
C6 C16 H16 119.5 . . ?
C97 C16 H16 119.5 . . ?
C97 C16 C6 121.0(5) . . ?
C2 C18 H18 119.7 . . ?
C2 C18 C1B 120.6(6) . . ?
C1B C18 H18 119.7 . . ?
N9 N19 H19 123.8 . . ?
N9 N19 C15 112.4(5) . . ?
C15 N19 H19 123.8 . . ?
C18 C2 H2 119.2 . . ?
C18 C2 C6 121.6(6) . . ?
C6 C2 H2 119.2 . . ?
C17 N3 Ru1 117.4(3) . . ?
C39 N3 Ru1 122.9(3) . . ?
C39 N3 C17 119.7(4) . . ?
C3 C5 H5 127.2 . . ?
C3 C5 C77 105.5(5) . . ?
C77 C5 H5 127.2 . . ?
C39 C7 H7 120.9 . . ?
C39 C7 C74 118.1(5) . . ?
C74 C7 H7 120.9 . . ?
N19 N9 Ru4 141.6(4) . . ?
N19 N9 C100 105.5(4) . . ?
C100 N9 Ru4 112.9(4) . . ?
C3 N1 H1 124.1 . . ?
N24 N1 H1 124.1 . . ?
N24 N1 C3 111.8(4) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C43 C13 H13A 109.5 . . ?
C43 C13 H13B 109.5 . . ?
C43 C13 H13C 109.5 . . ?
N19 C15 C57 105.6(5) . . ?
N19 C15 C75 122.4(6) . . ?
C57 C15 C75 132.0(6) . . ?
C5 C3 C12 132.4(5) . . ?
C5 C3 N1 107.1(5) . . ?
N1 C3 C12 120.4(5) . . ?
N1 N24 Ru1 141.2(3) . . ?
N1 N24 C77 105.1(4) . . ?
C77 N24 Ru1 113.4(3) . . ?
C63 C25 H25 119.0 . . ?
C63 C25 C71 122.0(6) . . ?
C71 C25 H25 119.0 . . ?
C14 C4 H4 120.1 . . ?
C14 C4 C30 119.9(6) . . ?
C30 C4 H4 120.1 . . ?
C16 C6 H6 120.7 . . ?
C2 C6 C16 118.5(5) . . ?
C2 C6 H6 120.7 . . ?
C50 C8 H8 120.2 . . ?
C120 C8 H8 120.2 . . ?
C120 C8 C50 119.6(7) . . ?
C14 C9 H9 119.5 . . ?
C14 C9 C104 121.0(5) . . ?
C104 C9 H9 119.5 . . ?
C33 C10 H10 120.0 . . ?
C33 C10 C35 119.9(6) . . ?
C35 C10 H10 120.0 . . ?
C67 C11 H11 120.2 . . ?
C96 C11 H11 120.2 . . ?
C96 C11 C67 119.6(7) . . ?
C4 C14 C9 119.5(6) . . ?
C4 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
N3 C17 C54 119.7(5) . . ?
N3 C17 C111 112.2(4) . . ?
C54 C17 C111 128.0(5) . . ?
C28 C1A H1A 119.7 . . ?
C89 C1A H1A 119.7 . . ?
C89 C1A C28 120.6(6) . . ?
C105 N2 Ru4 120.2(4) . . ?
C105 N2 C107 122.8(5) . . ?
C107 N2 Ru4 117.0(4) . . ?
N61 N21 Ru4 110.1(3) . . ?
N61 N21 C82 106.7(4) . . ?
C82 N21 Ru4 133.1(3) . . ?
C65 C24 H24 119.8 . . ?
C120 C24 H24 119.8 . . ?
C120 C24 C65 120.4(6) . . ?
C18 C1B P14 122.5(4) . . ?
C97 C1B P14 118.8(4) . . ?
C97 C1B C18 118.4(5) . . ?
C1A C28 H28 120.9 . . ?
C1A C28 C105 118.1(6) . . ?
C105 C28 H28 120.9 . . ?
C4 C30 H30 119.3 . . ?
C4 C30 C70 121.5(6) . . ?
C70 C30 H30 119.3 . . ?
C33 C32 H32 120.5 . . ?
C117 C32 H32 120.5 . . ?
C117 C32 C33 119.0(5) . . ?
C10 C33 C32 121.3(6) . . ?
C10 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C10 C35 H35 120.3 . . ?
C109 C35 C10 119.3(6) . . ?
C109 C35 H35 120.3 . . ?
C67 C37 H37 120.4 . . ?
C87 C37 H37 120.4 . . ?
C87 C37 C67 119.3(8) . . ?
N3 C39 C7 122.5(5) . . ?
N3 C39 C77 110.1(4) . . ?
C7 C39 C77 127.3(5) . . ?
N48 C43 C13 121.6(5) . . ?
N48 C43 C55 109.9(5) . . ?
C55 C43 C13 128.3(5) . . ?
C60 C45 H45 120.1 . . ?
C63 C45 H45 120.1 . . ?
C63 C45 C60 119.8(6) . . ?
C43 N48 Ru1 133.1(3) . . ?
C43 N48 N52 107.4(4) . . ?
N52 N48 Ru1 108.5(3) . . ?
C8 C50 H50 119.5 . . ?
C114 C50 C8 121.0(6) . . ?
C114 C50 H50 119.5 . . ?
N48 N52 Ru4 134.2(3) . . ?
C101 N52 Ru4 115.1(3) . . ?
C101 N52 N48 109.9(4) . . ?
C17 C54 H54 120.2 . . ?
C74 C54 C17 119.7(5) . . ?
C74 C54 H54 120.2 . . ?
C43 C55 H55 127.3 . . ?
C43 C55 C101 105.4(4) . . ?
C101 C55 H55 127.3 . . ?
C15 C57 H57 127.0 . . ?
C100 C57 C15 106.0(5) . . ?
C100 C57 H57 127.0 . . ?
C45 C60 P14 120.9(4) . . ?
C80 C60 P14 120.7(4) . . ?
C80 C60 C45 118.4(5) . . ?
N21 N61 Ru1 133.7(3) . . ?
N21 N61 C111 110.3(4) . . ?
C111 N61 Ru1 115.0(3) . . ?
C25 C63 C45 120.1(6) . . ?
C25 C63 H63 120.0 . . ?
C45 C63 H63 120.0 . . ?
C24 C65 H65 120.3 . . ?
C24 C65 C114 119.4(7) . . ?
C114 C65 H65 120.3 . . ?
C11 C67 P16 118.7(5) . . ?
C11 C67 C37 118.4(6) . . ?
C37 C67 P16 122.6(5) . . ?
C30 C70 P16 123.1(4) . . ?
C104 C70 P16 119.0(4) . . ?
C104 C70 C30 117.7(5) . . ?
C25 C71 H71 120.8 . . ?
C25 C71 C80 118.4(6) . . ?
C80 C71 H71 120.8 . . ?
C7 C74 H74 119.9 . . ?
C54 C74 C7 120.3(5) . . ?
C54 C74 H74 119.9 . . ?
C15 C75 H75A 109.5 . . ?
C15 C75 H75B 109.5 . . ?
C15 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C5 C77 C39 132.7(5) . . ?
N24 C77 C5 110.4(5) . . ?
N24 C77 C39 116.8(4) . . ?
C60 C80 C71 121.3(5) . . ?
C60 C80 H80 119.3 . . ?
C71 C80 H80 119.3 . . ?
N21 C82 C91 122.1(5) . . ?
N21 C82 C93 110.3(5) . . ?
C93 C82 C91 127.5(5) . . ?
C87 C86 H86 120.9 . . ?
C87 C86 C96 118.3(7) . . ?
C96 C86 H86 120.9 . . ?
C37 C87 C86 123.1(8) . . ?
C37 C87 H87 118.4 . . ?
C86 C87 H87 118.4 . . ?
C1A C89 H89 120.1 . . ?
C1A C89 C107 119.9(6) . . ?
C107 C89 H89 120.1 . . ?
C82 C91 H91A 109.5 . . ?
C82 C91 H91B 109.5 . . ?
C82 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C82 C93 H93 127.5 . . ?
C82 C93 C111 105.0(5) . . ?
C111 C93 H93 127.5 . . ?
C11 C96 H96 119.4 . . ?
C86 C96 C11 121.3(8) . . ?
C86 C96 H96 119.4 . . ?
C16 C97 C1B 119.9(5) . . ?
C16 C97 H97 120.1 . . ?
C1B C97 H97 120.1 . . ?
N9 C100 C57 110.5(5) . . ?
N9 C100 C105 116.1(5) . . ?
C57 C100 C105 133.3(6) . . ?
N52 C101 C55 107.3(5) . . ?
N52 C101 C107 115.4(5) . . ?
C55 C101 C107 136.9(5) . . ?
C9 C104 C70 120.5(5) . . ?
C9 C104 H104 119.8 . . ?
C70 C104 H104 119.8 . . ?
N2 C105 C28 120.0(6) . . ?
N2 C105 C100 113.3(5) . . ?
C28 C105 C100 126.5(6) . . ?
N2 C107 C89 118.6(5) . . ?
N2 C107 C101 113.1(5) . . ?
C89 C107 C101 128.3(5) . . ?
C35 C109 H109 119.4 . . ?
C35 C109 C117 121.3(5) . . ?
C117 C109 H109 119.4 . . ?
N61 C111 C17 115.5(4) . . ?
N61 C111 C93 107.7(4) . . ?
C93 C111 C17 136.2(4) . . ?
C50 C114 P16 120.7(4) . . ?
C50 C114 C65 119.2(5) . . ?
C65 C114 P16 120.1(5) . . ?
C32 C117 P14 120.3(4) . . ?
C109 C117 P14 120.3(4) . . ?
C109 C117 C32 119.2(5) . . ?
C8 C120 C24 120.3(6) . . ?
C8 C120 H120 119.8 . . ?
C24 C120 H120 119.8 . . ?
Cl3 C1C Cl5 109.6(4) . . ?
Cl3 C1C H1CA 109.8 . . ?
Cl3 C1C H1CB 109.8 . . ?
Cl5 C1C H1CA 109.8 . . ?
Cl5 C1C H1CB 109.8 . . ?
H1CA C1C H1CB 108.2 . . ?
Cl0A C0AA H0AA 109.4 . . ?
Cl0A C0AA H0AB 109.4 . . ?
Cl1A C0AA Cl0A 111.2(4) . . ?
Cl1A C0AA H0AA 109.4 . . ?
Cl1A C0AA H0AB 109.4 . . ?
H0AA C0AA H0AB 108.0 . . ?
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 Cl9 2.4724(12) . ?
Ru1 P14 2.3021(13) . ?
Ru1 N3 1.966(4) . ?
Ru1 N24 2.119(4) . ?
Ru1 N48 2.222(4) . ?
Ru1 N61 2.015(4) . ?
Ru4 Cl9 2.4741(12) . ?
Ru4 P16 2.3029(14) . ?
Ru4 N9 2.131(4) . ?
Ru4 N2 1.995(4) . ?
Ru4 N21 2.194(4) . ?
Ru4 N52 2.013(4) . ?
P14 C1B 1.847(5) . ?
P14 C60 1.825(5) . ?
P14 C117 1.833(5) . ?
P16 C67 1.830(6) . ?
P16 C70 1.837(6) . ?
P16 C114 1.833(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C3 1.502(8) . ?
C16 H16 0.9300 . ?
C16 C6 1.398(9) . ?
C16 C97 1.390(8) . ?
C18 H18 0.9300 . ?
C18 C2 1.369(8) . ?
C18 C1B 1.407(7) . ?
N19 H19 0.8600 . ?
N19 N9 1.339(6) . ?
N19 C15 1.365(7) . ?
C2 H2 0.9300 . ?
C2 C6 1.374(9) . ?
N3 C17 1.387(6) . ?
N3 C39 1.345(7) . ?
C5 H5 0.9300 . ?
C5 C3 1.353(8) . ?
C5 C77 1.406(7) . ?
C7 H7 0.9300 . ?
C7 C39 1.382(7) . ?
C7 C74 1.400(8) . ?
N9 C100 1.352(7) . ?
N1 H1 0.8600 . ?
N1 C3 1.369(7) . ?
N1 N24 1.335(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C43 1.505(8) . ?
C15 C57 1.392(9) . ?
C15 C75 1.483(9) . ?
N24 C77 1.351(6) . ?
C25 H25 0.9300 . ?
C25 C63 1.350(10) . ?
C25 C71 1.375(9) . ?
C4 H4 0.9300 . ?
C4 C14 1.370(9) . ?
C4 C30 1.377(8) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C8 C50 1.402(8) . ?
C8 C120 1.362(9) . ?
C9 H9 0.9300 . ?
C9 C14 1.376(8) . ?
C9 C104 1.380(8) . ?
C10 H10 0.9300 . ?
C10 C33 1.348(10) . ?
C10 C35 1.398(9) . ?
C11 H11 0.9300 . ?
C11 C67 1.387(9) . ?
C11 C96 1.383(9) . ?
C14 H14 0.9300 . ?
C17 C54 1.398(7) . ?
C17 C111 1.438(7) . ?
C1A H1A 0.9300 . ?
C1A C28 1.387(10) . ?
C1A C89 1.363(9) . ?
N2 C105 1.329(7) . ?
N2 C107 1.353(7) . ?
N21 N61 1.348(5) . ?
N21 C82 1.365(6) . ?
C24 H24 0.9300 . ?
C24 C65 1.387(9) . ?
C24 C120 1.384(11) . ?
C1B C97 1.396(7) . ?
C28 H28 0.9300 . ?
C28 C105 1.391(8) . ?
C30 H30 0.9300 . ?
C30 C70 1.399(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.403(8) . ?
C32 C117 1.393(7) . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?
C35 C109 1.377(8) . ?
C37 H37 0.9300 . ?
C37 C67 1.399(9) . ?
C37 C87 1.347(10) . ?
C39 C77 1.461(7) . ?
C43 N48 1.341(6) . ?
C43 C55 1.386(8) . ?
C45 H45 0.9300 . ?
C45 C60 1.404(8) . ?
C45 C63 1.401(8) . ?
N48 N52 1.357(6) . ?
C50 H50 0.9300 . ?
C50 C114 1.366(8) . ?
N52 C101 1.353(6) . ?
C54 H54 0.9300 . ?
C54 C74 1.376(8) . ?
C55 H55 0.9300 . ?
C55 C101 1.403(8) . ?
C57 H57 0.9300 . ?
C57 C100 1.388(8) . ?
C60 C80 1.386(8) . ?
N61 C111 1.360(6) . ?
C63 H63 0.9300 . ?
C65 H65 0.9300 . ?
C65 C114 1.409(8) . ?
C70 C104 1.383(7) . ?
C71 H71 0.9300 . ?
C71 C80 1.402(7) . ?
C74 H74 0.9300 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C80 H80 0.9300 . ?
C82 C91 1.504(8) . ?
C82 C93 1.384(8) . ?
C86 H86 0.9300 . ?
C86 C87 1.355(12) . ?
C86 C96 1.360(12) . ?
C87 H87 0.9300 . ?
C89 H89 0.9300 . ?
C89 C107 1.384(8) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C93 H93 0.9300 . ?
C93 C111 1.407(7) . ?
C96 H96 0.9300 . ?
C97 H97 0.9300 . ?
C100 C105 1.456(8) . ?
C101 C107 1.448(8) . ?
C104 H104 0.9300 . ?
C109 H109 0.9300 . ?
C109 C117 1.381(7) . ?
C120 H120 0.9300 . ?
Cl3 C1C 1.749(9) . ?
Cl5 C1C 1.761(9) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
Cl0A C0AA 1.750(7) . ?
Cl1A C0AA 1.724(8) . ?
C0AA H0AA 0.9700 . ?
C0AA H0AB 0.9700 . ?
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 P14 C1B C18 153.9(4) . . . . ?
Ru1 P14 C1B C97 -32.2(4) . . . . ?
Ru1 P14 C60 C45 176.8(4) . . . . ?
Ru1 P14 C60 C80 -3.7(5) . . . . ?
Ru1 P14 C117 C32 96.1(4) . . . . ?
Ru1 P14 C117 C109 -77.6(4) . . . . ?
Ru1 N3 C17 C54 -177.2(4) . . . . ?
Ru1 N3 C17 C111 6.1(5) . . . . ?
Ru1 N3 C39 C7 177.4(4) . . . . ?
Ru1 N3 C39 C77 -5.9(6) . . . . ?
Ru1 N24 C77 C5 177.0(3) . . . . ?
Ru1 N24 C77 C39 -0.1(5) . . . . ?
Ru1 N48 N52 Ru4 22.1(5) . . . . ?
Ru1 N48 N52 C101 -147.0(3) . . . . ?
Ru1 N61 C111 C17 1.0(5) . . . . ?
Ru1 N61 C111 C93 -171.4(3) . . . . ?
Ru4 P16 C67 C11 -73.8(5) . . . . ?
Ru4 P16 C67 C37 99.7(5) . . . . ?
Ru4 P16 C70 C30 147.6(4) . . . . ?
Ru4 P16 C70 C104 -36.6(5) . . . . ?
Ru4 P16 C114 C50 -11.0(5) . . . . ?
Ru4 P16 C114 C65 172.4(4) . . . . ?
Ru4 N9 C100 C57 179.7(4) . . . . ?
Ru4 N9 C100 C105 2.1(6) . . . . ?
Ru4 N2 C105 C28 179.9(4) . . . . ?
Ru4 N2 C105 C100 -5.2(6) . . . . ?
Ru4 N2 C107 C89 -179.1(4) . . . . ?
Ru4 N2 C107 C101 2.9(6) . . . . ?
Ru4 N21 N61 Ru1 19.1(5) . . . . ?
Ru4 N21 N61 C111 -148.9(3) . . . . ?
Ru4 N21 C82 C91 -42.8(8) . . . . ?
Ru4 N21 C82 C93 139.1(4) . . . . ?
Ru4 N52 C101 C55 -173.5(3) . . . . ?
Ru4 N52 C101 C107 0.2(6) . . . . ?
P14 C1B C97 C16 -174.9(4) . . . . ?
P14 C60 C80 C71 179.6(4) . . . . ?
P16 C70 C104 C9 -174.1(4) . . . . ?
C18 C2 C6 C16 1.2(9) . . . . ?
C18 C1B C97 C16 -0.8(7) . . . . ?
N19 N9 C100 C57 0.9(6) . . . . ?
N19 N9 C100 C105 -176.7(5) . . . . ?
N19 C15 C57 C100 0.2(7) . . . . ?
C2 C18 C1B P14 174.6(4) . . . . ?
C2 C18 C1B C97 0.8(8) . . . . ?
N3 C17 C54 C74 1.1(8) . . . . ?
N3 C17 C111 N61 -4.5(6) . . . . ?
N3 C17 C111 C93 165.1(6) . . . . ?
N3 C39 C77 C5 -172.8(5) . . . . ?
N3 C39 C77 N24 3.5(6) . . . . ?
C7 C39 C77 C5 3.7(10) . . . . ?
C7 C39 C77 N24 180.0(5) . . . . ?
N9 N19 C15 C57 0.4(7) . . . . ?
N9 N19 C15 C75 179.2(6) . . . . ?
N9 C100 C105 N2 1.7(7) . . . . ?
N9 C100 C105 C28 176.2(6) . . . . ?
N1 N24 C77 C5 1.6(6) . . . . ?
N1 N24 C77 C39 -175.5(4) . . . . ?
C13 C43 N48 Ru1 -47.5(8) . . . . ?
C13 C43 N48 N52 173.9(5) . . . . ?
C13 C43 C55 C101 -174.8(6) . . . . ?
C15 N19 N9 Ru4 -179.0(5) . . . . ?
C15 N19 N9 C100 -0.8(6) . . . . ?
C15 C57 C100 N9 -0.7(7) . . . . ?
C15 C57 C100 C105 176.3(6) . . . . ?
C3 C5 C77 N24 -1.2(6) . . . . ?
C3 C5 C77 C39 175.3(6) . . . . ?
C3 N1 N24 Ru1 -174.7(4) . . . . ?
C3 N1 N24 C77 -1.4(6) . . . . ?
N24 N1 C3 C12 179.2(5) . . . . ?
N24 N1 C3 C5 0.7(7) . . . . ?
C25 C71 C80 C60 0.5(9) . . . . ?
C4 C30 C70 P16 173.8(5) . . . . ?
C4 C30 C70 C104 -2.0(9) . . . . ?
C6 C16 C97 C1B 1.1(8) . . . . ?
C8 C50 C114 P16 -174.6(4) . . . . ?
C8 C50 C114 C65 2.0(8) . . . . ?
C10 C35 C109 C117 1.7(8) . . . . ?
C14 C4 C30 C70 1.5(10) . . . . ?
C14 C9 C104 C70 -1.4(9) . . . . ?
C17 N3 C39 C7 0.1(7) . . . . ?
C17 N3 C39 C77 176.8(4) . . . . ?
C17 C54 C74 C7 -2.6(8) . . . . ?
C1A C28 C105 N2 -1.4(9) . . . . ?
C1A C28 C105 C100 -175.6(6) . . . . ?
C1A C89 C107 N2 -0.3(8) . . . . ?
C1A C89 C107 C101 177.4(6) . . . . ?
N21 N61 C111 C17 171.4(4) . . . . ?
N21 N61 C111 C93 -1.0(5) . . . . ?
N21 C82 C93 C111 0.9(6) . . . . ?
C24 C65 C114 P16 174.9(5) . . . . ?
C24 C65 C114 C50 -1.8(9) . . . . ?
C1B P14 C60 C45 46.5(5) . . . . ?
C1B P14 C60 C80 -134.0(4) . . . . ?
C1B P14 C117 C32 -135.6(4) . . . . ?
C1B P14 C117 C109 50.8(5) . . . . ?
C1B C18 C2 C6 -1.0(9) . . . . ?
C28 C1A C89 C107 0.1(9) . . . . ?
C30 C4 C14 C9 -0.8(10) . . . . ?
C30 C70 C104 C9 1.9(8) . . . . ?
C33 C10 C35 C109 -1.7(9) . . . . ?
C33 C32 C117 P14 -174.0(5) . . . . ?
C33 C32 C117 C109 -0.3(8) . . . . ?
C35 C10 C33 C32 0.8(10) . . . . ?
C35 C109 C117 P14 173.1(4) . . . . ?
C35 C109 C117 C32 -0.6(8) . . . . ?
C39 N3 C17 C54 0.2(7) . . . . ?
C39 N3 C17 C111 -176.5(4) . . . . ?
C39 C7 C74 C54 2.9(8) . . . . ?
C43 N48 N52 Ru4 171.5(4) . . . . ?
C43 N48 N52 C101 2.5(5) . . . . ?
C43 C55 C101 N52 1.1(6) . . . . ?
C43 C55 C101 C107 -170.6(6) . . . . ?
C45 C60 C80 C71 -0.9(8) . . . . ?
N48 C43 C55 C101 0.4(6) . . . . ?
N48 N52 C101 C55 -2.2(6) . . . . ?
N48 N52 C101 C107 171.5(4) . . . . ?
C50 C8 C120 C24 0.2(10) . . . . ?
N52 C101 C107 N2 -1.9(7) . . . . ?
N52 C101 C107 C89 -179.8(5) . . . . ?
C54 C17 C111 N61 179.2(5) . . . . ?
C54 C17 C111 C93 -11.2(10) . . . . ?
C55 C43 N48 Ru1 136.9(4) . . . . ?
C55 C43 N48 N52 -1.8(6) . . . . ?
C55 C101 C107 N2 169.2(6) . . . . ?
C55 C101 C107 C89 -8.6(11) . . . . ?
C57 C100 C105 N2 -175.2(6) . . . . ?
C57 C100 C105 C28 -0.7(11) . . . . ?
C60 P14 C1B C18 -76.9(5) . . . . ?
C60 P14 C1B C97 96.9(4) . . . . ?
C60 P14 C117 C32 -29.5(5) . . . . ?
C60 P14 C117 C109 156.9(4) . . . . ?
C60 C45 C63 C25 1.1(10) . . . . ?
N61 N21 C82 C91 176.6(5) . . . . ?
N61 N21 C82 C93 -1.5(6) . . . . ?
C63 C25 C71 C80 0.8(10) . . . . ?
C63 C45 C60 P14 179.6(5) . . . . ?
C63 C45 C60 C80 0.1(8) . . . . ?
C65 C24 C120 C8 0.0(11) . . . . ?
C67 P16 C70 C30 21.6(5) . . . . ?
C67 P16 C70 C104 -162.6(4) . . . . ?
C67 P16 C114 C50 112.1(5) . . . . ?
C67 P16 C114 C65 -64.5(5) . . . . ?
C67 C11 C96 C86 0.9(10) . . . . ?
C67 C37 C87 C86 3.1(11) . . . . ?
C70 P16 C67 C11 55.8(5) . . . . ?
C70 P16 C67 C37 -130.7(5) . . . . ?
C70 P16 C114 C50 -141.4(4) . . . . ?
C70 P16 C114 C65 42.0(5) . . . . ?
C71 C25 C63 C45 -1.6(10) . . . . ?
C74 C7 C39 N3 -1.6(8) . . . . ?
C74 C7 C39 C77 -177.7(5) . . . . ?
C75 C15 C57 C100 -178.5(7) . . . . ?
C77 C5 C3 C12 -178.0(7) . . . . ?
C77 C5 C3 N1 0.3(6) . . . . ?
C82 N21 N61 Ru1 169.5(4) . . . . ?
C82 N21 N61 C111 1.6(5) . . . . ?
C82 C93 C111 C17 -170.1(6) . . . . ?
C82 C93 C111 N61 0.1(6) . . . . ?
C87 C37 C67 P16 -175.8(5) . . . . ?
C87 C37 C67 C11 -2.3(9) . . . . ?
C87 C86 C96 C11 -0.2(11) . . . . ?
C89 C1A C28 C105 0.7(9) . . . . ?
C91 C82 C93 C111 -177.1(6) . . . . ?
C96 C11 C67 P16 174.1(5) . . . . ?
C96 C11 C67 C37 0.4(9) . . . . ?
C96 C86 C87 C37 -1.8(12) . . . . ?
C97 C16 C6 C2 -1.2(8) . . . . ?
C104 C9 C14 C4 0.8(9) . . . . ?
C105 N2 C107 C89 -0.5(8) . . . . ?
C105 N2 C107 C101 -178.5(5) . . . . ?
C107 N2 C105 C28 1.3(8) . . . . ?
C107 N2 C105 C100 176.2(5) . . . . ?
C111 C17 C54 C74 177.2(5) . . . . ?
C114 P16 C67 C11 161.7(5) . . . . ?
C114 P16 C67 C37 -24.9(6) . . . . ?
C114 P16 C70 C30 -84.2(5) . . . . ?
C114 P16 C70 C104 91.5(4) . . . . ?
C117 P14 C1B C18 28.7(5) . . . . ?
C117 P14 C1B C97 -157.5(4) . . . . ?
C117 P14 C60 C45 -59.7(5) . . . . ?
C117 P14 C60 C80 119.8(5) . . . . ?
C117 C32 C33 C10 0.2(10) . . . . ?
C120 C8 C50 C114 -1.3(9) . . . . ?
C120 C24 C65 C114 0.7(11) . . . . ?
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 -0.008 -0.001 -0.005 1259 370 ' '
