#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:34:01 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/49/7714997.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_7714997
loop_
_publ_author_name
'Li, Ting-Ya'
'Su, Shao-Dong'
'He, Yong'
'Wu, Xin-Tao'
'Sheng, Tian-Lu'
_publ_section_title
;
 Syntheses, crystal structures and MMCT properties of diruthenium-based
 cyanido-bridged RuV/VI2-NC-RuII complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5010
_journal_page_last               5019
_journal_paper_doi               10.1039/d3dt01861j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C75 H75 N7 O2 P2 Ru3, 2(F6 P)'
_chemical_formula_sum            'C75 H75 F12 N7 O2 P4 Ru3'
_chemical_formula_weight         1761.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2c3993
_audit_creation_date             2022-06-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-08 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.9850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   61.4094(4)
_cell_length_b                   11.13090(10)
_cell_length_c                   26.7856(2)
_cell_measurement_reflns_used    40731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.3400
_cell_measurement_theta_min      2.1140
_cell_volume                     18031.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.98a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00 137.00   0.25    0.40    --   72.28  77.00  30.00  348
  2  ω     41.00  74.00   0.25    0.40    --   72.28 -23.00 136.00  132
  3  ω     -3.00  25.00   0.25    0.40    --   72.28 -23.00 136.00  112
  4  ω     80.00 132.00   0.25    0.40    --   72.28  23.00 -58.00  208
  5  ω    103.00 139.00   0.25    0.40    --   72.28 125.00-180.00  144
  6  ω     43.00  75.00   0.25    0.10    --   -1.25  23.00 -58.00  128
  7  ω    -27.00  -2.00   0.25    0.40    --  -74.78  57.00   0.00  100
  8  ω    -88.00 -41.00   0.25    0.40    --  -74.78  57.00   0.00  188
  9  ω    -17.00  34.00   0.25    0.10    --   -1.25  57.00 -90.00  204
 10  ω    -75.00 -24.00   0.25    0.40    --  -74.78  23.00 -58.00  204
 11  ω    -84.00 -40.00   0.25    0.40    --  -74.78  57.00  30.00  176
 12  ω    -98.00  -2.00   0.25    0.40    --  -74.78  77.00  60.00  384
 13  ω    -32.00  -6.00   0.25    0.40    --  -74.78  57.00  30.00  104
 14  ω    -73.00 -14.00   0.25    0.10    --   -1.25 -23.00 136.00  236
 15  ω   -148.00 -60.00   0.25    0.40    --  -74.78 -23.00 136.00  352
 16  ω   -137.00-112.00   0.25    0.40    --  -74.78 -99.00-150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0177719000
_diffrn_orient_matrix_UB_12      0.0278492000
_diffrn_orient_matrix_UB_13      0.0204208000
_diffrn_orient_matrix_UB_21      0.0131016000
_diffrn_orient_matrix_UB_22      0.0231846000
_diffrn_orient_matrix_UB_23      0.0443366000
_diffrn_orient_matrix_UB_31      0.0016719000
_diffrn_orient_matrix_UB_32      0.1147483000
_diffrn_orient_matrix_UB_33      -0.0139140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'micro-focus metaljet'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            61911
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         53.854
_diffrn_reflns_theta_min         2.969
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    3.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.98a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             7120
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         16473
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1046P)²+36.2977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14448
_reflns_number_total             16473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01861j2.cif
_cod_data_source_block           a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7714990--7714997.cif.'
_cod_database_code               7714997
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C N O P F Ru H'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained planarity
 C6, C1AA, C2, C3, C4, C5
 with sigma of 0.1
 C023, C12, C17, C9, C0AA, C02J
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C5) = Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C1AA)
Uanis(C023) = Uanis(C12) = Uanis(C17) = Uanis(C9) = Uanis(C0AA) = Uanis(C02J)
Uanis(C01S) = Uanis(C026) = Uanis(C02I) = Uanis(C02B) = Uanis(C02E)
Uanis(C027) = Uanis(C02G) = Uanis(C8) = Uanis(C24) = Uanis(C10)
4.a :
 C02B(C02I,C01S,C026,C02E)
4.b Secondary CH2 refined with riding coordinates:
 C021(H02A,H02B), C02M(H02L,H02M)
4.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00Q(H00Q), C00S(H00S), C00U(H00U), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C01A(H01D), C01C(H01E), C01E(H01F),
 C01G(H01J), C01J(H01N), C01M(H01O), C01N(H01P), C01O(H01Q), C01T(H01U),
 C01U(H01V), C01X(H01X), C01Y(H01Y), C020(H020), C022(H022), C12(H12), C17(H17),
  C9(H9), C0AA(H0AA), C02J(H02J), C024(H024), C028(H028), C029(H029),
 C02A(H02F), C02D(H02G), C1AA(H1AA), C2(H2), C3(H3), C4(H4), C5(H5)
4.d Fitted hexagon refined as free rotating group:
 C023(C12,C17,C9,C0AA,C02J), C6(C1AA,C2,C3,C4,C5)
4.e Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C), C01F(H01G,H01H,H01I), C01H(H01K,H01L,H01M), C01R(H01R,
 H01S,H01T), C027(H02C,H02D,H02E), C02G(H02H,H02I,H02K), C8(H8A,H8B,H8C),
 C10(H10A,H10B,H10C), C24(H24A,H24B,H24C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.951
_oxdiff_exptl_absorpt_empirical_full_min 0.647
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.44075(2) 0.31698(3) 0.54732(2) 0.04838(11) Uani 1 1 d . . . . .
Ru2 Ru 0.40337(2) 0.31873(3) 0.51712(2) 0.04836(11) Uani 1 1 d . . . . .
Ru3 Ru 0.32993(2) 0.39338(6) 0.39397(2) 0.09577(19) Uani 1 1 d . . . . .
P3 P 0.44448(3) 0.18520(14) 0.26555(6) 0.0822(4) Uani 1 1 d . . . . .
P2 P 0.30833(2) 0.31952(18) 0.44855(6) 0.0940(5) Uani 1 1 d . . . . .
P1 P 0.32934(3) 0.2005(2) 0.36576(7) 0.1220(8) Uani 1 1 d . . . . .
P4 P 0.32540(4) -0.0966(2) 0.56477(15) 0.1493(11) Uani 1 1 d . . . . .
O2 O 0.41110(4) 0.3846(3) 0.44989(10) 0.0609(7) Uani 1 1 d . . . . .
O1 O 0.44691(4) 0.4012(3) 0.48160(11) 0.0588(7) Uani 1 1 d . . . . .
N4 N 0.39725(5) 0.2465(3) 0.58310(12) 0.0539(7) Uani 1 1 d . . . . .
N5 N 0.44482(6) 0.1677(3) 0.50908(13) 0.0554(8) Uani 1 1 d . . . . .
N7 N 0.37029(6) 0.3291(3) 0.47740(13) 0.0605(9) Uani 1 1 d . . . . .
N3 N 0.43498(5) 0.2251(3) 0.60622(12) 0.0531(7) Uani 1 1 d . . . . .
N1 N 0.43939(5) 0.4795(3) 0.57610(13) 0.0554(8) Uani 1 1 d . . . . .
N2 N 0.40195(5) 0.4916(3) 0.54675(13) 0.0545(7) Uani 1 1 d . . . . .
N6 N 0.40693(6) 0.1411(3) 0.49417(12) 0.0572(8) Uani 1 1 d . . . . .
C00H C 0.45392(8) 0.1652(4) 0.63363(16) 0.0633(11) Uani 1 1 d . . . . .
C00I C 0.42065(7) 0.5464(4) 0.57084(16) 0.0556(9) Uani 1 1 d . . . . .
C00J C 0.46523(7) 0.1523(4) 0.49210(16) 0.0568(9) Uani 1 1 d . . . . .
F00K F 0.46992(7) 0.1669(5) 0.2705(2) 0.1419(17) Uani 1 1 d . . . . .
C00L C 0.46032(7) 0.5256(4) 0.60048(18) 0.0637(11) Uani 1 1 d . . . . .
C00M C 0.41040(8) 0.1364(4) 0.65908(16) 0.0626(10) Uani 1 1 d . . . . .
H00M H 0.422229 0.106458 0.682143 0.075 Uiso 1 1 calc R U . . .
C00N C 0.42722(7) 0.0947(4) 0.49268(15) 0.0562(9) Uani 1 1 d . . . . .
C00O C 0.37643(7) 0.2288(5) 0.59188(17) 0.0651(11) Uani 1 1 d . . . . .
H00O H 0.364698 0.261437 0.569330 0.078 Uiso 1 1 calc R U . . .
C00P C 0.41157(10) -0.1005(4) 0.46897(19) 0.0763(13) Uani 1 1 d . . . . .
C00Q C 0.46615(8) 0.1329(5) 0.44156(18) 0.0698(11) Uani 1 1 d . . . . .
H00Q H 0.453124 0.122521 0.418434 0.084 Uiso 1 1 calc R U . . .
C1 C 0.35503(7) 0.3498(5) 0.44684(16) 0.0661(11) Uani 1 1 d . . . . .
C00S C 0.42957(9) -0.0260(4) 0.47865(17) 0.0667(11) Uani 1 1 d . . . . .
H00S H 0.443494 -0.055376 0.475920 0.080 Uiso 1 1 calc R U . . .
C00T C 0.43069(7) 0.4105(4) 0.44540(16) 0.0588(9) Uani 1 1 d . . . . .
C00U C 0.48477(8) 0.1699(5) 0.5263(2) 0.0715(12) Uani 1 1 d . . . . .
H00U H 0.484385 0.181650 0.560464 0.086 Uiso 1 1 calc R U . . .
F00V F 0.44240(10) 0.2094(6) 0.20732(18) 0.164(2) Uani 1 1 d . . . . .
C00W C 0.47121(8) 0.2337(6) 0.65939(18) 0.0789(14) Uani 1 1 d . . . . .
H00W H 0.469805 0.316752 0.660946 0.095 Uiso 1 1 calc R U . . .
C00X C 0.41433(7) 0.2014(4) 0.61659(15) 0.0539(9) Uani 1 1 d . . . . .
C00Y C 0.50490(9) 0.1698(6) 0.5091(3) 0.0909(17) Uani 1 1 d . . . . .
H00Y H 0.517985 0.185489 0.531339 0.109 Uiso 1 1 calc R U . . .
C00Z C 0.39107(9) -0.0513(5) 0.4735(2) 0.0802(14) Uani 1 1 d . . . . .
H00Z H 0.378544 -0.099745 0.468790 0.096 Uiso 1 1 calc R U . . .
C010 C 0.38907(8) 0.1171(4) 0.66666(17) 0.0686(11) Uani 1 1 d . . . . .
C011 C 0.47783(8) 0.5227(5) 0.5750(2) 0.0841(15) Uani 1 1 d . . . . .
H011 H 0.475817 0.497958 0.541380 0.101 Uiso 1 1 calc R U . . .
C012 C 0.38935(8) 0.0664(4) 0.48473(17) 0.0669(11) Uani 1 1 d . . . . .
H012 H 0.375393 0.097394 0.486019 0.080 Uiso 1 1 calc R U . . .
C013 C 0.45581(9) 0.0419(5) 0.6315(2) 0.0787(13) Uani 1 1 d . . . . .
H013 H 0.444459 -0.004329 0.613609 0.094 Uiso 1 1 calc R U . . .
C014 C 0.37200(8) 0.1658(5) 0.6320(2) 0.0748(13) Uani 1 1 d . . . . .
H014 H 0.357432 0.155135 0.636425 0.090 Uiso 1 1 calc R U . . .
C015 C 0.48625(9) 0.1289(5) 0.4251(2) 0.0824(14) Uani 1 1 d . . . . .
H015 H 0.486880 0.114628 0.391142 0.099 Uiso 1 1 calc R U . . .
C016 C 0.41984(8) 0.6650(4) 0.5886(2) 0.0681(12) Uani 1 1 d . . . . .
H016 H 0.432888 0.703802 0.602629 0.082 Uiso 1 1 calc R U . . .
C017 C 0.46324(9) 0.5635(5) 0.6505(2) 0.0840(15) Uani 1 1 d . . . . .
H017 H 0.451446 0.564544 0.668043 0.101 Uiso 1 1 calc R U . . .
C018 C 0.40007(8) 0.7240(5) 0.5856(2) 0.0760(13) Uani 1 1 d . . . . .
C019 C 0.43506(9) 0.4537(6) 0.39569(19) 0.0847(15) Uani 1 1 d . . . . .
H01A H 0.439405 0.387165 0.376801 0.127 Uiso 1 1 calc R U . . .
H01B H 0.446716 0.512205 0.400989 0.127 Uiso 1 1 calc R U . . .
H01C H 0.421899 0.489556 0.377094 0.127 Uiso 1 1 calc R U . . .
C01A C 0.38276(7) 0.5504(5) 0.5445(2) 0.0721(12) Uani 1 1 d . . . . .
H01D H 0.369846 0.512520 0.529000 0.087 Uiso 1 1 calc R U . . .
F01B F 0.32244(11) 0.0109(6) 0.6007(4) 0.232(4) Uani 1 1 d . . . . .
C01C C 0.47532(12) -0.0125(6) 0.6571(3) 0.100(2) Uani 1 1 d . . . . .
H01E H 0.476638 -0.095735 0.657393 0.119 Uiso 1 1 calc R U . . .
F01D F 0.44828(10) 0.3215(4) 0.2753(3) 0.197(3) Uani 1 1 d . . . . .
C01E C 0.38114(9) 0.6626(5) 0.5637(2) 0.0834(15) Uani 1 1 d . . . . .
H01F H 0.367342 0.698188 0.562115 0.100 Uiso 1 1 calc R U . . .
C01F C 0.39909(10) 0.8467(5) 0.6085(3) 0.0992(19) Uani 1 1 d . . . . .
H01G H 0.410169 0.852808 0.638437 0.149 Uiso 1 1 calc R U . . .
H01H H 0.384745 0.859049 0.617228 0.149 Uiso 1 1 calc R U . . .
H01I H 0.401740 0.906559 0.584448 0.149 Uiso 1 1 calc R U . . .
C01G C 0.50517(10) 0.1463(6) 0.4594(3) 0.0936(17) Uani 1 1 d . . . . .
H01J H 0.518710 0.141997 0.448449 0.112 Uiso 1 1 calc R U . . .
C01H C 0.38438(11) 0.0462(6) 0.7115(2) 0.0953(18) Uani 1 1 d . . . . .
H01K H 0.397903 0.012390 0.729271 0.143 Uiso 1 1 calc R U . . .
H01L H 0.374151 -0.017246 0.699895 0.143 Uiso 1 1 calc R U . . .
H01M H 0.378096 0.098220 0.733770 0.143 Uiso 1 1 calc R U . . .
C01I C 0.35574(11) 0.1254(8) 0.3622(2) 0.100(2) Uani 1 1 d . . . . .
C01J C 0.49199(12) 0.0551(9) 0.6811(2) 0.112(3) Uani 1 1 d . . . . .
H01N H 0.504899 0.017934 0.697042 0.134 Uiso 1 1 calc R U . . .
F01K F 0.41891(8) 0.2056(6) 0.2597(2) 0.164(2) Uani 1 1 d . . . . .
C01L C 0.31476(9) 0.3638(7) 0.5154(2) 0.0873(15) Uani 1 1 d . . . . .
C01M C 0.49878(10) 0.5574(7) 0.6002(3) 0.117(2) Uani 1 1 d . . . . .
H01O H 0.510792 0.553209 0.583358 0.141 Uiso 1 1 calc R U . . .
C01N C 0.48424(12) 0.6000(6) 0.6738(3) 0.109(2) Uani 1 1 d . . . . .
H01P H 0.486462 0.627100 0.707111 0.131 Uiso 1 1 calc R U . . .
C01O C 0.50175(11) 0.5964(7) 0.6479(4) 0.123(3) Uani 1 1 d . . . . .
H01Q H 0.515703 0.621193 0.663761 0.148 Uiso 1 1 calc R U . . .
F01P F 0.44110(12) 0.0513(5) 0.2531(3) 0.197(3) Uani 1 1 d . . . . .
F01Q F 0.34203(10) -0.0147(8) 0.5428(3) 0.222(4) Uani 1 1 d . . . . .
C01R C 0.41382(12) -0.2316(5) 0.4556(3) 0.1005(19) Uani 1 1 d . . . . .
H01R H 0.409948 -0.241573 0.419523 0.151 Uiso 1 1 calc R U . . .
H01S H 0.404128 -0.279180 0.472059 0.151 Uiso 1 1 calc R U . . .
H01T H 0.428820 -0.257018 0.466630 0.151 Uiso 1 1 calc R U . . .
C01T C 0.37480(10) 0.1918(7) 0.3649(2) 0.100(2) Uani 1 1 d . . . . .
H01U H 0.374651 0.273482 0.372089 0.120 Uiso 1 1 calc R U . . .
C01U C 0.39437(12) 0.1372(9) 0.3569(2) 0.111(2) Uani 1 1 d . . . . .
H01V H 0.407113 0.183107 0.358350 0.133 Uiso 1 1 calc R U . . .
F01V F 0.44610(11) 0.1639(8) 0.32271(17) 0.208(3) Uani 1 1 d . . . . .
F01W F 0.30818(12) -0.1678(6) 0.5903(3) 0.209(3) Uani 1 1 d . . . . .
C01X C 0.49039(11) 0.1790(8) 0.6826(2) 0.108(2) Uani 1 1 d . . . . .
H01X H 0.502152 0.224668 0.699062 0.130 Uiso 1 1 calc R U . . .
C01Y C 0.39496(17) 0.0208(12) 0.3473(3) 0.135(3) Uani 1 1 d . . . . .
H01Y H 0.408096 -0.014518 0.342080 0.162 Uiso 1 1 calc R U . . .
F01Z F 0.34403(11) -0.1432(7) 0.6062(3) 0.198(3) Uani 1 1 d . . . . .
C020 C 0.35674(15) 0.0064(9) 0.3525(3) 0.121(2) Uani 1 1 d . . . . .
H020 H 0.343963 -0.039313 0.350756 0.145 Uiso 1 1 calc R U . . .
C021 C 0.31094(16) 0.1605(9) 0.4505(3) 0.139(3) Uani 1 1 d . . . . .
H02A H 0.321636 0.139816 0.480332 0.167 Uiso 1 1 calc R U . . .
H02B H 0.296834 0.127298 0.455232 0.167 Uiso 1 1 calc R U . . .
C022 C 0.3759(2) -0.0496(10) 0.3450(3) 0.137(3) Uani 1 1 d . . . . .
H022 H 0.376146 -0.131627 0.338666 0.165 Uiso 1 1 calc R U . . .
C023 C 0.27876(7) 0.3466(9) 0.4334(3) 0.209(3) Uani 1 1 d G . . . .
C12 C 0.26828(9) 0.3254(9) 0.3839(3) 0.209(3) Uani 1 1 d G . . . .
H12 H 0.276368 0.297464 0.359940 0.251 Uiso 1 1 calc R U . . .
C17 C 0.24571(9) 0.3459(10) 0.3702(2) 0.209(3) Uani 1 1 d G . . . .
H17 H 0.238693 0.331713 0.337036 0.251 Uiso 1 1 calc R U . . .
C9 C 0.23362(7) 0.3877(9) 0.4059(3) 0.209(3) Uani 1 1 d G . . . .
H9 H 0.218514 0.401386 0.396747 0.251 Uiso 1 1 calc R U . . .
C0AA C 0.24410(9) 0.4089(10) 0.4554(3) 0.209(3) Uani 1 1 d G . . . .
H0AA H 0.236011 0.436810 0.479363 0.251 Uiso 1 1 calc R U . . .
C02J C 0.26667(9) 0.3884(10) 0.4692(2) 0.209(3) Uani 1 1 d G . . . .
H02J H 0.273686 0.402561 0.502268 0.251 Uiso 1 1 calc R U . . .
C024 C 0.32125(13) 0.4742(8) 0.5285(3) 0.120(2) Uani 1 1 d . . . . .
H024 H 0.323194 0.528259 0.503142 0.144 Uiso 1 1 calc R U . . .
F025 F 0.32918(16) -0.2086(7) 0.5354(3) 0.239(4) Uani 1 1 d . . . . .
C027 C 0.3459(2) 0.6739(15) 0.4333(5) 0.226(3) Uani 1 1 d . . . . .
H02C H 0.338446 0.663320 0.461655 0.338 Uiso 1 1 calc R U . . .
H02D H 0.344169 0.755365 0.421559 0.338 Uiso 1 1 calc R U . . .
H02E H 0.361369 0.656550 0.443593 0.338 Uiso 1 1 calc R U . . .
C028 C 0.31840(16) 0.3208(9) 0.6035(3) 0.128(3) Uani 1 1 d . . . . .
H028 H 0.318051 0.264884 0.629182 0.154 Uiso 1 1 calc R U . . .
C029 C 0.32528(16) 0.5125(9) 0.5784(4) 0.139(3) Uani 1 1 d . . . . .
H029 H 0.329474 0.591705 0.585668 0.167 Uiso 1 1 calc R U . . .
C02A C 0.31409(14) 0.2854(8) 0.5540(3) 0.121(2) Uani 1 1 d . . . . .
H02F H 0.310587 0.205446 0.546497 0.146 Uiso 1 1 calc R U . . .
C02B C 0.31245(11) 0.5055(7) 0.3289(2) 0.1542(18) Uani 1 1 d G . . . .
C02I C 0.31389(11) 0.5752(8) 0.3742(3) 0.1542(18) Uani 1 1 d G . . . .
C01S C 0.33679(12) 0.5950(7) 0.3938(2) 0.1542(18) Uani 1 1 d G . . . .
C026 C 0.34948(11) 0.5375(8) 0.3606(3) 0.1542(18) Uani 1 1 d G . . . .
C02E C 0.33440(12) 0.4822(8) 0.3205(2) 0.1542(18) Uani 1 1 d G . . . .
F02C F 0.30562(10) -0.0514(7) 0.5252(4) 0.242(4) Uani 1 1 d . . . . .
C02D C 0.32327(14) 0.4388(10) 0.6155(3) 0.127(3) Uani 1 1 d . . . . .
H02G H 0.325078 0.465613 0.648828 0.152 Uiso 1 1 calc R U . . .
C02G C 0.3733(2) 0.5402(15) 0.3628(5) 0.226(3) Uani 1 1 d . . . . .
H02H H 0.380518 0.547872 0.397485 0.338 Uiso 1 1 calc R U . . .
H02I H 0.377155 0.607390 0.343650 0.338 Uiso 1 1 calc R U . . .
H02K H 0.377980 0.467115 0.348870 0.338 Uiso 1 1 calc R U . . .
C02M C 0.3172(2) 0.1026(10) 0.4089(5) 0.224(8) Uani 1 1 d . . . . .
H02L H 0.304355 0.063247 0.389768 0.269 Uiso 1 1 calc R U . . .
H02M H 0.327897 0.040604 0.421422 0.269 Uiso 1 1 calc R U . . .
C8 C 0.3412(2) 0.4296(16) 0.2718(5) 0.226(3) Uani 1 1 d . . . . .
H8A H 0.348025 0.352550 0.279308 0.338 Uiso 1 1 calc R U . . .
H8B H 0.351516 0.482920 0.260002 0.338 Uiso 1 1 calc R U . . .
H8C H 0.328343 0.420834 0.246079 0.338 Uiso 1 1 calc R U . . .
C10 C 0.2956(2) 0.6429(15) 0.3995(5) 0.226(3) Uani 1 1 d . . . . .
H10A H 0.282855 0.592095 0.398161 0.338 Uiso 1 1 calc R U . . .
H10B H 0.291335 0.716011 0.381356 0.338 Uiso 1 1 calc R U . . .
H10C H 0.301529 0.661379 0.434195 0.338 Uiso 1 1 calc R U . . .
C24 C 0.2933(2) 0.4783(15) 0.2847(5) 0.226(3) Uani 1 1 d . . . . .
H24A H 0.295016 0.398663 0.272201 0.338 Uiso 1 1 calc R U . . .
H24B H 0.293558 0.535381 0.257956 0.338 Uiso 1 1 calc R U . . .
H24C H 0.279467 0.484011 0.296596 0.338 Uiso 1 1 calc R U . . .
C6 C 0.31377(14) 0.1699(13) 0.3009(3) 0.305(5) Uani 1 1 d G . . . .
C1AA C 0.32567(11) 0.1478(13) 0.2622(3) 0.305(5) Uani 1 1 d G . . . .
H1AA H 0.341031 0.145314 0.269231 0.366 Uiso 1 1 calc R U . . .
C2 C 0.31460(14) 0.1294(13) 0.2130(3) 0.305(5) Uani 1 1 d G . . . .
H2 H 0.322554 0.114638 0.187061 0.366 Uiso 1 1 calc R U . . .
C3 C 0.29163(14) 0.1331(13) 0.2024(3) 0.305(5) Uani 1 1 d G . . . .
H3 H 0.284224 0.120851 0.169510 0.366 Uiso 1 1 calc R U . . .
C4 C 0.27974(11) 0.1552(13) 0.2412(3) 0.305(5) Uani 1 1 d G . . . .
H4 H 0.264372 0.157740 0.234129 0.366 Uiso 1 1 calc R U . . .
C5 C 0.29081(14) 0.1736(13) 0.2904(3) 0.305(5) Uani 1 1 d G . . . .
H5 H 0.282850 0.188417 0.316300 0.366 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.0599 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2594 0.3349 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.0773 2.5627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT01861J 2023
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
O1 Ru1 Ru2 90.88(8) . . ?
N5 Ru1 Ru2 91.88(10) . . ?
N5 Ru1 O1 83.32(13) . . ?
N3 Ru1 Ru2 88.79(9) . . ?
N3 Ru1 O1 175.29(13) . . ?
N3 Ru1 N5 92.00(14) . . ?
N3 Ru1 N1 97.93(14) . . ?
N1 Ru1 Ru2 91.29(9) . . ?
N1 Ru1 O1 86.78(13) . . ?
N1 Ru1 N5 169.64(15) . . ?
O2 Ru2 Ru1 86.77(8) . . ?
O2 Ru2 N7 83.63(12) . . ?
O2 Ru2 N2 92.02(13) . . ?
O2 Ru2 N6 91.59(13) . . ?
N4 Ru2 Ru1 90.84(9) . . ?
N4 Ru2 O2 176.54(12) . . ?
N4 Ru2 N7 98.72(13) . . ?
N4 Ru2 N2 90.43(14) . . ?
N4 Ru2 N6 85.79(13) . . ?
N7 Ru2 Ru1 170.36(10) . . ?
N2 Ru2 Ru1 88.80(8) . . ?
N2 Ru2 N7 92.33(13) . . ?
N2 Ru2 N6 174.25(13) . . ?
N6 Ru2 Ru1 86.94(10) . . ?
N6 Ru2 N7 92.52(14) . . ?
P1 Ru3 P2 84.01(7) . . ?
P1 Ru3 C01S 156.84(18) . . ?
P1 Ru3 C026 120.9(2) . . ?
C1 Ru3 P2 85.41(13) . . ?
C1 Ru3 P1 88.37(16) . . ?
C1 Ru3 C02B 154.4(2) . . ?
C1 Ru3 C02I 130.0(3) . . ?
C1 Ru3 C01S 97.0(2) . . ?
C1 Ru3 C026 93.2(2) . . ?
C1 Ru3 C02E 122.5(2) . . ?
C02B Ru3 P2 116.15(19) . . ?
C02B Ru3 P1 106.7(2) . . ?
C02B Ru3 C02I 36.79(14) . . ?
C02B Ru3 C01S 61.2(2) . . ?
C02B Ru3 C026 61.3(2) . . ?
C02B Ru3 C02E 36.83(15) . . ?
C02I Ru3 P2 101.13(18) . . ?
C02I Ru3 P1 141.4(2) . . ?
C02I Ru3 C01S 36.60(13) . . ?
C02I Ru3 C026 61.2(2) . . ?
C01S Ru3 P2 118.78(19) . . ?
C026 Ru3 P2 155.0(2) . . ?
C026 Ru3 C01S 36.55(13) . . ?
C02E Ru3 P2 152.07(19) . . ?
C02E Ru3 P1 97.0(2) . . ?
C02E Ru3 C02I 61.3(2) . . ?
C02E Ru3 C01S 61.2(2) . . ?
C02E Ru3 C026 36.76(14) . . ?
F00K P3 F00V 90.9(3) . . ?
F00K P3 F01K 178.8(3) . . ?
F00V P3 F01K 88.1(3) . . ?
F01D P3 F00K 89.7(3) . . ?
F01D P3 F00V 89.0(4) . . ?
F01D P3 F01K 89.7(3) . . ?
F01P P3 F00K 89.3(4) . . ?
F01P P3 F00V 88.0(4) . . ?
F01P P3 F01D 176.8(5) . . ?
F01P P3 F01K 91.4(4) . . ?
F01P P3 F01V 92.9(4) . . ?
F01V P3 F00K 90.2(3) . . ?
F01V P3 F00V 178.6(4) . . ?
F01V P3 F01D 90.1(5) . . ?
F01V P3 F01K 90.8(3) . . ?
C01L P2 Ru3 118.5(2) . . ?
C021 P2 Ru3 108.5(3) . . ?
C021 P2 C01L 103.6(4) . . ?
C021 P2 C023 104.7(5) . . ?
C023 P2 Ru3 117.7(3) . . ?
C023 P2 C01L 102.2(3) . . ?
C01I P1 Ru3 118.9(3) . . ?
C01I P1 C6 100.5(4) . . ?
C02M P1 Ru3 109.6(3) . . ?
C02M P1 C01I 102.7(5) . . ?
C02M P1 C6 106.3(6) . . ?
C6 P1 Ru3 117.3(5) . . ?
F01B P4 F01W 87.7(4) . . ?
F01Q P4 F01B 86.5(5) . . ?
F01Q P4 F01W 174.2(5) . . ?
F01Z P4 F01B 88.0(5) . . ?
F01Z P4 F01Q 90.9(4) . . ?
F01Z P4 F01W 89.3(5) . . ?
F01Z P4 F02C 176.5(5) . . ?
F025 P4 F01B 173.5(6) . . ?
F025 P4 F01Q 96.7(6) . . ?
F025 P4 F01W 89.2(5) . . ?
F025 P4 F01Z 86.2(4) . . ?
F025 P4 F02C 94.9(6) . . ?
F02C P4 F01B 90.7(5) . . ?
F02C P4 F01Q 92.3(4) . . ?
F02C P4 F01W 87.4(5) . . ?
C00T O2 Ru2 121.9(3) . . ?
C00T O1 Ru1 116.7(3) . . ?
C00O N4 Ru2 122.0(3) . . ?
C00X N4 Ru2 118.9(3) . . ?
C00X N4 C00O 118.5(4) . . ?
C00J N5 Ru1 117.6(3) . . ?
C00N N5 Ru1 120.0(3) . . ?
C00N N5 C00J 121.4(3) . . ?
C1 N7 Ru2 162.3(4) . . ?
C00H N3 Ru1 114.3(3) . . ?
C00X N3 Ru1 124.4(3) . . ?
C00X N3 C00H 120.4(4) . . ?
C00I N1 Ru1 123.7(3) . . ?
C00I N1 C00L 121.9(3) . . ?
C00L N1 Ru1 114.3(3) . . ?
C00I N2 Ru2 120.4(3) . . ?
C01A N2 Ru2 121.8(3) . . ?
C01A N2 C00I 117.7(4) . . ?
C00N N6 Ru2 120.8(3) . . ?
C012 N6 Ru2 121.0(3) . . ?
C012 N6 C00N 117.9(4) . . ?
C00W C00H N3 118.9(4) . . ?
C013 C00H N3 120.7(5) . . ?
C013 C00H C00W 120.3(5) . . ?
N1 C00I N2 115.7(4) . . ?
N1 C00I C016 124.0(4) . . ?
N2 C00I C016 120.3(4) . . ?
C00Q C00J N5 121.5(4) . . ?
C00Q C00J C00U 119.3(4) . . ?
C00U C00J N5 118.9(4) . . ?
C011 C00L N1 119.0(4) . . ?
C011 C00L C017 120.4(5) . . ?
C017 C00L N1 120.4(4) . . ?
C00X C00M H00M 120.0 . . ?
C010 C00M H00M 120.0 . . ?
C010 C00M C00X 120.1(4) . . ?
N5 C00N C00S 122.8(4) . . ?
N6 C00N N5 116.4(4) . . ?
N6 C00N C00S 120.6(4) . . ?
N4 C00O H00O 118.6 . . ?
C014 C00O N4 122.7(4) . . ?
C014 C00O H00O 118.6 . . ?
C00S C00P C00Z 117.1(4) . . ?
C00S C00P C01R 121.6(5) . . ?
C00Z C00P C01R 121.3(5) . . ?
C00J C00Q H00Q 119.7 . . ?
C00J C00Q C015 120.6(5) . . ?
C015 C00Q H00Q 119.7 . . ?
N7 C1 Ru3 176.7(5) . . ?
C00N C00S H00S 119.6 . . ?
C00P C00S C00N 120.7(5) . . ?
C00P C00S H00S 119.6 . . ?
O2 C00T O1 122.9(4) . . ?
O2 C00T C019 118.9(4) . . ?
O1 C00T C019 118.2(4) . . ?
C00J C00U H00U 120.1 . . ?
C00Y C00U C00J 119.8(5) . . ?
C00Y C00U H00U 120.1 . . ?
C00H C00W H00W 119.9 . . ?
C01X C00W C00H 120.1(6) . . ?
C01X C00W H00W 119.9 . . ?
N4 C00X N3 115.6(4) . . ?
N4 C00X C00M 120.4(4) . . ?
N3 C00X C00M 124.0(4) . . ?
C00U C00Y H00Y 120.5 . . ?
C01G C00Y C00U 119.1(6) . . ?
C01G C00Y H00Y 120.5 . . ?
C00P C00Z H00Z 119.8 . . ?
C012 C00Z C00P 120.4(5) . . ?
C012 C00Z H00Z 119.8 . . ?
C00M C010 C014 118.0(4) . . ?
C00M C010 C01H 121.2(5) . . ?
C014 C010 C01H 120.8(5) . . ?
C00L C011 H011 120.3 . . ?
C00L C011 C01M 119.3(6) . . ?
C01M C011 H011 120.3 . . ?
N6 C012 C00Z 123.2(5) . . ?
N6 C012 H012 118.4 . . ?
C00Z C012 H012 118.4 . . ?
C00H C013 H013 120.7 . . ?
C00H C013 C01C 118.6(6) . . ?
C01C C013 H013 120.7 . . ?
C00O C014 C010 120.2(4) . . ?
C00O C014 H014 119.9 . . ?
C010 C014 H014 119.9 . . ?
C00Q C015 H015 120.6 . . ?
C01G C015 C00Q 118.9(5) . . ?
C01G C015 H015 120.6 . . ?
C00I C016 H016 119.6 . . ?
C018 C016 C00I 120.8(4) . . ?
C018 C016 H016 119.6 . . ?
C00L C017 H017 120.8 . . ?
C00L C017 C01N 118.5(6) . . ?
C01N C017 H017 120.8 . . ?
C016 C018 C01E 117.3(4) . . ?
C016 C018 C01F 120.6(5) . . ?
C01E C018 C01F 122.0(5) . . ?
C00T C019 H01A 109.5 . . ?
C00T C019 H01B 109.5 . . ?
C00T C019 H01C 109.5 . . ?
H01A C019 H01B 109.5 . . ?
H01A C019 H01C 109.5 . . ?
H01B C019 H01C 109.5 . . ?
N2 C01A H01D 118.2 . . ?
N2 C01A C01E 123.5(5) . . ?
C01E C01A H01D 118.2 . . ?
C013 C01C H01E 119.8 . . ?
C01J C01C C013 120.4(6) . . ?
C01J C01C H01E 119.8 . . ?
C018 C01E H01F 120.0 . . ?
C01A C01E C018 120.1(5) . . ?
C01A C01E H01F 120.0 . . ?
C018 C01F H01G 109.5 . . ?
C018 C01F H01H 109.5 . . ?
C018 C01F H01I 109.5 . . ?
H01G C01F H01H 109.5 . . ?
H01G C01F H01I 109.5 . . ?
H01H C01F H01I 109.5 . . ?
C00Y C01G C015 122.3(5) . . ?
C00Y C01G H01J 118.9 . . ?
C015 C01G H01J 118.9 . . ?
C010 C01H H01K 109.5 . . ?
C010 C01H H01L 109.5 . . ?
C010 C01H H01M 109.5 . . ?
H01K C01H H01L 109.5 . . ?
H01K C01H H01M 109.5 . . ?
H01L C01H H01M 109.5 . . ?
C01T C01I P1 120.1(6) . . ?
C020 C01I P1 121.6(6) . . ?
C020 C01I C01T 118.0(7) . . ?
C01C C01J H01N 119.3 . . ?
C01C C01J C01X 121.4(6) . . ?
C01X C01J H01N 119.3 . . ?
C024 C01L P2 120.8(6) . . ?
C024 C01L C02A 116.3(7) . . ?
C02A C01L P2 122.8(6) . . ?
C011 C01M H01O 119.5 . . ?
C01O C01M C011 120.9(7) . . ?
C01O C01M H01O 119.5 . . ?
C017 C01N H01P 119.7 . . ?
C01O C01N C017 120.6(6) . . ?
C01O C01N H01P 119.7 . . ?
C01M C01O C01N 120.2(6) . . ?
C01M C01O H01Q 119.9 . . ?
C01N C01O H01Q 119.9 . . ?
C00P C01R H01R 109.5 . . ?
C00P C01R H01S 109.5 . . ?
C00P C01R H01T 109.5 . . ?
H01R C01R H01S 109.5 . . ?
H01R C01R H01T 109.5 . . ?
H01S C01R H01T 109.5 . . ?
C01I C01T H01U 119.8 . . ?
C01I C01T C01U 120.3(8) . . ?
C01U C01T H01U 119.8 . . ?
C01T C01U H01V 119.7 . . ?
C01Y C01U C01T 120.6(8) . . ?
C01Y C01U H01V 119.7 . . ?
C00W C01X C01J 119.2(7) . . ?
C00W C01X H01X 120.4 . . ?
C01J C01X H01X 120.4 . . ?
C01U C01Y H01Y 119.8 . . ?
C01U C01Y C022 120.3(9) . . ?
C022 C01Y H01Y 119.8 . . ?
C01I C020 H020 118.7 . . ?
C01I C020 C022 122.7(9) . . ?
C022 C020 H020 118.7 . . ?
P2 C021 H02A 107.8 . . ?
P2 C021 H02B 107.8 . . ?
H02A C021 H02B 107.1 . . ?
C02M C021 P2 118.1(8) . . ?
C02M C021 H02A 107.8 . . ?
C02M C021 H02B 107.8 . . ?
C01Y C022 H022 121.0 . . ?
C020 C022 C01Y 118.0(9) . . ?
C020 C022 H022 121.0 . . ?
C12 C023 P2 117.7(4) . . ?
C12 C023 C02J 120.0 . . ?
C02J C023 P2 122.3(4) . . ?
C023 C12 H12 120.0 . . ?
C023 C12 C17 120.0 . . ?
C17 C12 H12 120.0 . . ?
C12 C17 H17 120.0 . . ?
C9 C17 C12 120.0 . . ?
C9 C17 H17 120.0 . . ?
C17 C9 H9 120.0 . . ?
C0AA C9 C17 120.0 . . ?
C0AA C9 H9 120.0 . . ?
C9 C0AA H0AA 120.0 . . ?
C02J C0AA C9 120.0 . . ?
C02J C0AA H0AA 120.0 . . ?
C023 C02J H02J 120.0 . . ?
C0AA C02J C023 120.0 . . ?
C0AA C02J H02J 120.0 . . ?
C01L C024 H024 118.7 . . ?
C01L C024 C029 122.5(8) . . ?
C029 C024 H024 118.7 . . ?
H02C C027 H02D 109.5 . . ?
H02C C027 H02E 109.5 . . ?
H02D C027 H02E 109.5 . . ?
C01S C027 H02C 109.5 . . ?
C01S C027 H02D 109.5 . . ?
C01S C027 H02E 109.5 . . ?
C02A C028 H028 120.0 . . ?
C02A C028 C02D 120.0(9) . . ?
C02D C028 H028 120.0 . . ?
C024 C029 H029 119.5 . . ?
C02D C029 C024 121.0(9) . . ?
C02D C029 H029 119.5 . . ?
C01L C02A C028 121.9(9) . . ?
C01L C02A H02F 119.1 . . ?
C028 C02A H02F 119.1 . . ?
C02I C02B Ru3 72.1(3) . . ?
C02I C02B C24 133.0(7) . . ?
C02E C02B Ru3 71.7(3) . . ?
C02E C02B C02I 108.1 . . ?
C02E C02B C24 117.3(7) . . ?
C24 C02B Ru3 132.8(7) . . ?
C02B C02I Ru3 71.1(3) . . ?
C02B C02I C01S 107.9 . . ?
C02B C02I C10 132.1(8) . . ?
C01S C02I Ru3 72.1(3) . . ?
C01S C02I C10 119.3(8) . . ?
C10 C02I Ru3 129.0(6) . . ?
C027 C01S Ru3 131.2(7) . . ?
C027 C01S C02I 127.4(8) . . ?
C027 C01S C026 123.7(8) . . ?
C02I C01S Ru3 71.3(3) . . ?
C026 C01S Ru3 71.5(3) . . ?
C026 C01S C02I 108.0 . . ?
C01S C026 Ru3 72.0(3) . . ?
C01S C026 C02E 107.9 . . ?
C01S C026 C02G 128.2(9) . . ?
C02E C026 Ru3 71.0(3) . . ?
C02E C026 C02G 123.7(8) . . ?
C02G C026 Ru3 126.4(7) . . ?
C02B C02E Ru3 71.5(3) . . ?
C02B C02E C026 108.1 . . ?
C02B C02E C8 126.9(7) . . ?
C026 C02E Ru3 72.2(3) . . ?
C026 C02E C8 124.0(8) . . ?
C8 C02E Ru3 131.1(7) . . ?
C028 C02D H02G 121.1 . . ?
C029 C02D C028 117.8(8) . . ?
C029 C02D H02G 121.1 . . ?
C026 C02G H02H 109.5 . . ?
C026 C02G H02I 109.5 . . ?
C026 C02G H02K 109.5 . . ?
H02H C02G H02I 109.5 . . ?
H02H C02G H02K 109.5 . . ?
H02I C02G H02K 109.5 . . ?
P1 C02M H02L 108.5 . . ?
P1 C02M H02M 108.5 . . ?
C021 C02M P1 115.2(8) . . ?
C021 C02M H02L 108.5 . . ?
C021 C02M H02M 108.5 . . ?
H02L C02M H02M 107.5 . . ?
C02E C8 H8A 109.5 . . ?
C02E C8 H8B 109.5 . . ?
C02E C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C02I C10 H10A 109.5 . . ?
C02I C10 H10B 109.5 . . ?
C02I C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C02B C24 H24A 109.5 . . ?
C02B C24 H24B 109.5 . . ?
C02B C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1AA C6 P1 118.5(5) . . ?
C1AA C6 C5 120.0 . . ?
C5 C6 P1 121.5(5) . . ?
C6 C1AA H1AA 120.0 . . ?
C2 C1AA C6 120.0 . . ?
C2 C1AA H1AA 120.0 . . ?
C1AA C2 H2 120.0 . . ?
C1AA C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
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 Ru2 2.2975(4) . ?
Ru1 O1 2.086(3) . ?
Ru1 N5 1.990(3) . ?
Ru1 N3 1.963(3) . ?
Ru1 N1 1.974(3) . ?
Ru2 O2 2.074(3) . ?
Ru2 N4 2.035(3) . ?
Ru2 N7 2.127(3) . ?
Ru2 N2 2.089(3) . ?
Ru2 N6 2.093(4) . ?
Ru3 P2 2.2904(17) . ?
Ru3 P1 2.274(2) . ?
Ru3 C1 1.965(4) . ?
Ru3 C02B 2.259(6) . ?
Ru3 C02I 2.273(7) . ?
Ru3 C01S 2.283(8) . ?
Ru3 C026 2.277(8) . ?
Ru3 C02E 2.261(7) . ?
P3 F00K 1.558(5) . ?
P3 F00V 1.566(5) . ?
P3 F01D 1.550(5) . ?
P3 F01K 1.568(5) . ?
P3 F01P 1.534(5) . ?
P3 F01V 1.536(5) . ?
P2 C01L 1.834(6) . ?
P2 C021 1.777(10) . ?
P2 C023 1.816(4) . ?
P1 C01I 1.842(7) . ?
P1 C02M 1.837(11) . ?
P1 C6 1.863(5) . ?
P4 F01B 1.566(8) . ?
P4 F01Q 1.558(7) . ?
P4 F01W 1.570(7) . ?
P4 F01Z 1.539(7) . ?
P4 F025 1.514(7) . ?
P4 F02C 1.550(7) . ?
O2 C00T 1.263(5) . ?
O1 C00T 1.268(5) . ?
N4 C00O 1.354(5) . ?
N4 C00X 1.353(5) . ?
N5 C00J 1.416(5) . ?
N5 C00N 1.363(5) . ?
N7 C1 1.155(6) . ?
N3 C00H 1.429(5) . ?
N3 C00X 1.370(5) . ?
N1 C00I 1.357(5) . ?
N1 C00L 1.432(5) . ?
N2 C00I 1.360(5) . ?
N2 C01A 1.341(5) . ?
N6 C00N 1.356(5) . ?
N6 C012 1.352(6) . ?
C00H C00W 1.390(7) . ?
C00H C013 1.379(7) . ?
C00I C016 1.407(6) . ?
C00J C00Q 1.382(6) . ?
C00J C00U 1.391(7) . ?
C00L C011 1.370(7) . ?
C00L C017 1.386(7) . ?
C00M H00M 0.9300 . ?
C00M C00X 1.404(6) . ?
C00M C010 1.377(6) . ?
C00N C00S 1.409(6) . ?
C00O H00O 0.9300 . ?
C00O C014 1.351(7) . ?
C00P C00S 1.370(7) . ?
C00P C00Z 1.397(8) . ?
C00P C01R 1.515(7) . ?
C00Q H00Q 0.9300 . ?
C00Q C015 1.382(7) . ?
C00S H00S 0.9300 . ?
C00T C019 1.483(6) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.391(7) . ?
C00W H00W 0.9300 . ?
C00W C01X 1.375(8) . ?
C00Y H00Y 0.9300 . ?
C00Y C01G 1.359(9) . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.352(7) . ?
C010 C014 1.384(7) . ?
C010 C01H 1.505(7) . ?
C011 H011 0.9300 . ?
C011 C01M 1.399(7) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01C 1.410(8) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01G 1.365(8) . ?
C016 H016 0.9300 . ?
C016 C018 1.370(7) . ?
C017 H017 0.9300 . ?
C017 C01N 1.392(8) . ?
C018 C01E 1.387(7) . ?
C018 C01F 1.503(7) . ?
C019 H01A 0.9600 . ?
C019 H01B 0.9600 . ?
C019 H01C 0.9600 . ?
C01A H01D 0.9300 . ?
C01A C01E 1.360(7) . ?
C01C H01E 0.9300 . ?
C01C C01J 1.341(11) . ?
C01E H01F 0.9300 . ?
C01F H01G 0.9600 . ?
C01F H01H 0.9600 . ?
C01F H01I 0.9600 . ?
C01G H01J 0.9300 . ?
C01H H01K 0.9600 . ?
C01H H01L 0.9600 . ?
C01H H01M 0.9600 . ?
C01I C01T 1.376(9) . ?
C01I C020 1.352(11) . ?
C01J H01N 0.9300 . ?
C01J C01X 1.383(11) . ?
C01L C024 1.320(10) . ?
C01L C02A 1.359(10) . ?
C01M H01O 0.9300 . ?
C01M C01O 1.331(11) . ?
C01N H01P 0.9300 . ?
C01N C01O 1.378(11) . ?
C01O H01Q 0.9300 . ?
C01R H01R 0.9600 . ?
C01R H01S 0.9600 . ?
C01R H01T 0.9600 . ?
C01T H01U 0.9300 . ?
C01T C01U 1.395(9) . ?
C01U H01V 0.9300 . ?
C01U C01Y 1.322(13) . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Y C022 1.402(13) . ?
C020 H020 0.9300 . ?
C020 C022 1.375(12) . ?
C021 H02A 0.9700 . ?
C021 H02B 0.9700 . ?
C021 C02M 1.398(11) . ?
C022 H022 0.9300 . ?
C023 C12 1.3900 . ?
C023 C02J 1.3900 . ?
C12 H12 0.9300 . ?
C12 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C0AA 1.3900 . ?
C0AA H0AA 0.9300 . ?
C0AA C02J 1.3900 . ?
C02J H02J 0.9300 . ?
C024 H024 0.9300 . ?
C024 C029 1.383(11) . ?
C027 H02C 0.9600 . ?
C027 H02D 0.9600 . ?
C027 H02E 0.9600 . ?
C027 C01S 1.415(17) . ?
C028 H028 0.9300 . ?
C028 C02A 1.364(11) . ?
C028 C02D 1.373(12) . ?
C029 H029 0.9300 . ?
C029 C02D 1.311(12) . ?
C02A H02F 0.9300 . ?
C02B C02I 1.430(5) . ?
C02B C02E 1.428(5) . ?
C02B C24 1.545(14) . ?
C02I C01S 1.431(5) . ?
C02I C10 1.600(15) . ?
C01S C026 1.430(5) . ?
C026 C02E 1.431(5) . ?
C026 C02G 1.455(13) . ?
C02E C8 1.551(15) . ?
C02D H02G 0.9300 . ?
C02G H02H 0.9600 . ?
C02G H02I 0.9600 . ?
C02G H02K 0.9600 . ?
C02M H02L 0.9700 . ?
C02M H02M 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C6 C1AA 1.3900 . ?
C6 C5 1.3900 . ?
C1AA H1AA 0.9300 . ?
C1AA C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 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
Ru1 O1 C00T O2 8.6(6) . . . . ?
Ru1 O1 C00T C019 -171.3(4) . . . . ?
Ru1 N5 C00J C00Q -124.0(4) . . . . ?
Ru1 N5 C00J C00U 49.1(5) . . . . ?
Ru1 N5 C00N N6 13.5(5) . . . . ?
Ru1 N5 C00N C00S -161.4(3) . . . . ?
Ru1 N3 C00H C00W 66.8(4) . . . . ?
Ru1 N3 C00H C013 -108.4(4) . . . . ?
Ru1 N3 C00X N4 -0.3(5) . . . . ?
Ru1 N3 C00X C00M -179.4(3) . . . . ?
Ru1 N1 C00I N2 4.1(5) . . . . ?
Ru1 N1 C00I C016 -176.0(4) . . . . ?
Ru1 N1 C00L C011 50.7(5) . . . . ?
Ru1 N1 C00L C017 -124.2(4) . . . . ?
Ru2 O2 C00T O1 -1.8(6) . . . . ?
Ru2 O2 C00T C019 178.1(4) . . . . ?
Ru2 N4 C00O C014 170.3(4) . . . . ?
Ru2 N4 C00X N3 9.6(5) . . . . ?
Ru2 N4 C00X C00M -171.3(3) . . . . ?
Ru2 N2 C00I N1 -3.2(5) . . . . ?
Ru2 N2 C00I C016 176.9(3) . . . . ?
Ru2 N2 C01A C01E 179.5(5) . . . . ?
Ru2 N6 C00N N5 3.0(5) . . . . ?
Ru2 N6 C00N C00S 178.1(3) . . . . ?
Ru2 N6 C012 C00Z -174.9(4) . . . . ?
Ru3 P2 C01L C024 38.4(7) . . . . ?
Ru3 P2 C01L C02A -138.7(5) . . . . ?
Ru3 P2 C021 C02M -24.1(10) . . . . ?
Ru3 P2 C023 C12 46.4(6) . . . . ?
Ru3 P2 C023 C02J -132.9(5) . . . . ?
Ru3 P1 C01I C01T -15.0(6) . . . . ?
Ru3 P1 C01I C020 170.8(5) . . . . ?
Ru3 P1 C02M C021 -0.7(12) . . . . ?
Ru3 P1 C6 C1AA 106.1(7) . . . . ?
Ru3 P1 C6 C5 -71.3(8) . . . . ?
Ru3 C02B C02I C01S 63.1(3) . . . . ?
Ru3 C02B C02I C10 -125.9(10) . . . . ?
Ru3 C02B C02E C026 -63.4(3) . . . . ?
Ru3 C02B C02E C8 128.0(10) . . . . ?
Ru3 C02I C01S C027 -128.0(9) . . . . ?
Ru3 C02I C01S C026 62.4(3) . . . . ?
Ru3 C01S C026 C02E 62.3(3) . . . . ?
Ru3 C01S C026 C02G -122.6(9) . . . . ?
Ru3 C026 C02E C02B 62.9(3) . . . . ?
Ru3 C026 C02E C8 -128.0(9) . . . . ?
P2 C01L C024 C029 177.0(7) . . . . ?
P2 C01L C02A C028 -178.4(6) . . . . ?
P2 C021 C02M P1 16.2(14) . . . . ?
P2 C023 C12 C17 -179.3(7) . . . . ?
P2 C023 C02J C0AA 179.3(8) . . . . ?
P1 C01I C01T C01U -173.3(5) . . . . ?
P1 C01I C020 C022 173.9(6) . . . . ?
P1 C6 C1AA C2 -177.4(10) . . . . ?
P1 C6 C5 C4 177.3(11) . . . . ?
N4 C00O C014 C010 0.7(8) . . . . ?
N5 C00J C00Q C015 174.1(5) . . . . ?
N5 C00J C00U C00Y -172.1(5) . . . . ?
N5 C00N C00S C00P 171.1(4) . . . . ?
N3 C00H C00W C01X -174.6(5) . . . . ?
N3 C00H C013 C01C 176.8(4) . . . . ?
N1 C00I C016 C018 -174.8(5) . . . . ?
N1 C00L C011 C01M -174.3(6) . . . . ?
N1 C00L C017 C01N 175.7(5) . . . . ?
N2 C00I C016 C018 5.0(7) . . . . ?
N2 C01A C01E C018 2.2(9) . . . . ?
N6 C00N C00S C00P -3.6(7) . . . . ?
C00H N3 C00X N4 -169.1(4) . . . . ?
C00H N3 C00X C00M 11.8(6) . . . . ?
C00H C00W C01X C01J -1.7(9) . . . . ?
C00H C013 C01C C01J -2.8(8) . . . . ?
C00I N1 C00L C011 -125.3(5) . . . . ?
C00I N1 C00L C017 59.8(6) . . . . ?
C00I N2 C01A C01E 1.9(8) . . . . ?
C00I C016 C018 C01E -0.9(9) . . . . ?
C00I C016 C018 C01F 174.9(5) . . . . ?
C00J N5 C00N N6 -155.0(4) . . . . ?
C00J N5 C00N C00S 30.0(6) . . . . ?
C00J C00Q C015 C01G -1.0(9) . . . . ?
C00J C00U C00Y C01G -3.3(9) . . . . ?
C00L N1 C00I N2 179.8(4) . . . . ?
C00L N1 C00I C016 -0.4(7) . . . . ?
C00L C011 C01M C01O -2.0(11) . . . . ?
C00L C017 C01N C01O -1.1(10) . . . . ?
C00M C010 C014 C00O 0.9(8) . . . . ?
C00N N5 C00J C00Q 44.8(6) . . . . ?
C00N N5 C00J C00U -142.1(4) . . . . ?
C00N N6 C012 C00Z -0.6(7) . . . . ?
C00O N4 C00X N3 -178.4(4) . . . . ?
C00O N4 C00X C00M 0.8(6) . . . . ?
C00P C00Z C012 N6 -2.8(8) . . . . ?
C00Q C00J C00U C00Y 1.1(7) . . . . ?
C00Q C015 C01G C00Y -1.3(10) . . . . ?
C00S C00P C00Z C012 2.9(8) . . . . ?
C00U C00J C00Q C015 1.1(8) . . . . ?
C00U C00Y C01G C015 3.5(10) . . . . ?
C00W C00H C013 C01C 1.7(7) . . . . ?
C00X N4 C00O C014 -1.5(7) . . . . ?
C00X N3 C00H C00W -123.3(5) . . . . ?
C00X N3 C00H C013 61.5(5) . . . . ?
C00X C00M C010 C014 -1.5(7) . . . . ?
C00X C00M C010 C01H 179.1(5) . . . . ?
C00Z C00P C00S C00N 0.2(7) . . . . ?
C010 C00M C00X N4 0.7(6) . . . . ?
C010 C00M C00X N3 179.8(4) . . . . ?
C011 C00L C017 C01N 0.9(8) . . . . ?
C011 C01M C01O C01N 1.8(13) . . . . ?
C012 N6 C00N N5 -171.3(4) . . . . ?
C012 N6 C00N C00S 3.8(6) . . . . ?
C013 C00H C00W C01X 0.5(8) . . . . ?
C013 C01C C01J C01X 1.7(10) . . . . ?
C016 C018 C01E C01A -2.6(9) . . . . ?
C017 C00L C011 C01M 0.6(9) . . . . ?
C017 C01N C01O C01M -0.2(12) . . . . ?
C01A N2 C00I N1 174.5(4) . . . . ?
C01A N2 C00I C016 -5.4(7) . . . . ?
C01C C01J C01X C00W 0.6(10) . . . . ?
C01F C018 C01E C01A -178.3(6) . . . . ?
C01H C010 C014 C00O -179.7(5) . . . . ?
C01I P1 C02M C021 126.5(10) . . . . ?
C01I P1 C6 C1AA -24.3(8) . . . . ?
C01I P1 C6 C5 158.3(7) . . . . ?
C01I C01T C01U C01Y -0.9(10) . . . . ?
C01I C020 C022 C01Y -0.5(12) . . . . ?
C01L P2 C021 C02M -150.8(9) . . . . ?
C01L P2 C023 C12 178.1(5) . . . . ?
C01L P2 C023 C02J -1.2(7) . . . . ?
C01L C024 C029 C02D 1.6(15) . . . . ?
C01R C00P C00S C00N -177.9(5) . . . . ?
C01R C00P C00Z C012 -179.0(5) . . . . ?
C01T C01I C020 C022 -0.4(11) . . . . ?
C01T C01U C01Y C022 0.0(12) . . . . ?
C01U C01Y C022 C020 0.7(12) . . . . ?
C020 C01I C01T C01U 1.1(9) . . . . ?
C021 P2 C01L C024 158.6(6) . . . . ?
C021 P2 C01L C02A -18.5(7) . . . . ?
C021 P2 C023 C12 -74.1(6) . . . . ?
C021 P2 C023 C02J 106.6(6) . . . . ?
C023 P2 C01L C024 -92.8(7) . . . . ?
C023 P2 C01L C02A 90.1(7) . . . . ?
C023 P2 C021 C02M 102.4(9) . . . . ?
C023 C12 C17 C9 0.0 . . . . ?
C12 C023 C02J C0AA 0.0 . . . . ?
C12 C17 C9 C0AA 0.0 . . . . ?
C17 C9 C0AA C02J 0.0 . . . . ?
C9 C0AA C02J C023 0.0 . . . . ?
C02J C023 C12 C17 0.0 . . . . ?
C024 C01L C02A C028 4.4(11) . . . . ?
C024 C029 C02D C028 4.0(15) . . . . ?
C027 C01S C026 Ru3 127.6(9) . . . . ?
C027 C01S C026 C02E -170.0(10) . . . . ?
C027 C01S C026 C02G 5.1(12) . . . . ?
C02A C01L C024 C029 -5.7(12) . . . . ?
C02A C028 C02D C029 -5.2(14) . . . . ?
C02B C02I C01S Ru3 -62.4(3) . . . . ?
C02B C02I C01S C027 169.5(10) . . . . ?
C02B C02I C01S C026 0.0 . . . . ?
C02I C02B C02E Ru3 63.4(3) . . . . ?
C02I C02B C02E C026 0.0 . . . . ?
C02I C02B C02E C8 -168.6(10) . . . . ?
C02I C01S C026 Ru3 -62.3(3) . . . . ?
C02I C01S C026 C02E 0.0 . . . . ?
C02I C01S C026 C02G 175.1(10) . . . . ?
C01S C026 C02E Ru3 -62.9(3) . . . . ?
C01S C026 C02E C02B 0.0 . . . . ?
C01S C026 C02E C8 169.0(9) . . . . ?
C02E C02B C02I Ru3 -63.1(3) . . . . ?
C02E C02B C02I C01S 0.0 . . . . ?
C02E C02B C02I C10 171.0(10) . . . . ?
C02D C028 C02A C01L 1.0(13) . . . . ?
C02G C026 C02E Ru3 121.7(9) . . . . ?
C02G C026 C02E C02B -175.4(9) . . . . ?
C02G C026 C02E C8 -6.4(12) . . . . ?
C02M P1 C01I C01T -136.2(6) . . . . ?
C02M P1 C01I C020 49.7(7) . . . . ?
C02M P1 C6 C1AA -131.0(8) . . . . ?
C02M P1 C6 C5 51.6(9) . . . . ?
C10 C02I C01S Ru3 125.2(7) . . . . ?
C10 C02I C01S C027 -2.8(11) . . . . ?
C10 C02I C01S C026 -172.4(8) . . . . ?
C24 C02B C02I Ru3 132.5(10) . . . . ?
C24 C02B C02I C01S -164.4(10) . . . . ?
C24 C02B C02I C10 6.6(13) . . . . ?
C24 C02B C02E Ru3 -129.4(8) . . . . ?
C24 C02B C02E C026 167.2(8) . . . . ?
C24 C02B C02E C8 -1.4(12) . . . . ?
C6 P1 C01I C01T 114.3(7) . . . . ?
C6 P1 C01I C020 -59.8(8) . . . . ?
C6 P1 C02M C021 -128.4(10) . . . . ?
C6 C1AA C2 C3 0.0 . . . . ?
C1AA C6 C5 C4 0.0 . . . . ?
C1AA C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C6 C1AA C2 0.0 . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.576 -0.032 0.368 4917.9 791.5 ?
