#------------------------------------------------------------------------------
#$Date: 2023-10-06 02:53:04 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286718 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/96/1569672.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_1569672
loop_
_publ_author_name
'Troyano, Javier'
'Tayier, Fuerkaiti'
'Phattharaphuti, Phitchayapha'
'Aoyama, Takuma'
'Urayama, Kenji'
'Furukawa, Shuhei'
_publ_section_title
;
 Porous supramolecular gels produced by reversible self-gelation of
 ruthenium-based metal-organic polyhedra.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              9543
_journal_page_last               9552
_journal_paper_doi               10.1039/d3sc02888g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C224 H72 N8 O144 Ru24'
_chemical_formula_sum            'C224 H96 N8 O144 Ru24'
_chemical_formula_weight         7628.76
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-16
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-05-16 deposited with the CCDC.	2023-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.9370(2)
_cell_length_b                   30.9370(2)
_cell_length_c                   31.2314(3)
_cell_measurement_reflns_used    137758
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.4600
_cell_measurement_theta_min      2.0270
_cell_volume                     29891.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00  71.70   0.38   10.40    --  -16.40  45.00 150.00  465
  2  ω   -105.00  71.70   0.38   10.40    --  -16.40  45.00 179.39  465
  3  ω   -105.00 -79.92   0.38   10.40    --  -16.40  45.00  -9.35   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0135798005
_diffrn_orient_matrix_UB_12      -0.0077183995
_diffrn_orient_matrix_UB_13      0.0166461005
_diffrn_orient_matrix_UB_21      0.0145924989
_diffrn_orient_matrix_UB_22      -0.0082993011
_diffrn_orient_matrix_UB_23      -0.0154493011
_diffrn_orient_matrix_UB_31      0.0113895484
_diffrn_orient_matrix_UB_32      0.0198939484
_diffrn_orient_matrix_UB_33      -0.0000285516
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            123553
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.853
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.848
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             7408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         15592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0505
_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)+(0.0830P)²+119.6297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12154
_reflns_number_total             15592
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02888g3.cif
_cod_data_source_block           ohrumop
_cod_depositor_comments          'Adding full bibliography for 1569672.cif.'
_cod_original_cell_volume        29891.5(5)
_cod_database_code               1569672
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ru O C '
_chemical_oxdiff_usercomment     -173C
_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   0.884
_shelx_estimated_absorpt_t_min   0.884
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C20(H20), C2(H2), C12(H12), C6(H6), C22(H22), C18(H18), C14(H14),
 C10(H10)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id OHRuMOP
_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 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.574
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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 0.42408(2) 0.26847(2) 0.73628(2) 0.03797(10) Uani 1 1 d . . . . .
Ru3 Ru 0.18958(2) 0.34453(2) 0.500000 0.03776(12) Uani 1 2 d S T P . .
Ru2 Ru 0.44016(2) 0.31614(2) 0.68343(2) 0.04123(10) Uani 1 1 d . . . . .
Ru4 Ru 0.25497(2) 0.37812(2) 0.500000 0.04065(13) Uani 1 2 d S T P . .
O13 O 0.68385(9) 0.39063(9) 0.76785(9) 0.0433(7) Uani 1 1 d . . . . .
O1 O 0.36904(9) 0.25077(9) 0.70342(9) 0.0417(6) Uani 1 1 d . . . . .
O11 O 0.47913(9) 0.28674(9) 0.76828(9) 0.0424(6) Uani 1 1 d . . . . .
O3 O 0.21187(9) 0.30275(9) 0.54615(9) 0.0416(6) Uani 1 1 d . . . . .
O8 O 0.61335(9) 0.16862(9) 0.54623(9) 0.0445(7) Uani 1 1 d . . . . .
O14 O 0.63680(9) 0.40589(9) 0.71539(9) 0.0465(7) Uani 1 1 d . . . . .
O6 O 0.45783(9) 0.22117(9) 0.70484(9) 0.0439(7) Uani 1 1 d . . . . .
O4 O 0.27598(9) 0.33656(10) 0.54665(9) 0.0452(7) Uani 1 1 d . . . . .
O12 O 0.49569(9) 0.33315(9) 0.71522(10) 0.0458(7) Uani 1 1 d . . . . .
O9 O 0.58083(10) 0.23319(10) 0.54643(9) 0.0482(7) Uani 1 1 d . . . . .
O7 O 0.47374(9) 0.26841(10) 0.65254(9) 0.0462(7) Uani 1 1 d . . . . .
O2 O 0.38464(9) 0.29931(10) 0.65236(9) 0.0447(7) Uani 1 1 d . . . . .
O16 O 0.40972(10) 0.22045(10) 0.78867(10) 0.0539(8) Uani 1 1 d . . . . .
O18 O 0.12358(17) 0.31140(17) 0.500000 0.0660(13) Uani 1 2 d S T P . .
O5 O 0.22874(13) 0.18475(13) 0.65306(14) 0.0810(12) Uani 1 1 d . . . . .
C4 C 0.30535(13) 0.28641(14) 0.61336(12) 0.0435(9) Uani 1 1 d . . . . .
H4 H 0.323045 0.309447 0.603493 0.052 Uiso 1 1 calc R U . . .
C8 C 0.24981(13) 0.30834(15) 0.55977(12) 0.0441(10) Uani 1 1 d . . . . .
C24 C 0.64678(14) 0.38829(13) 0.75099(15) 0.0454(10) Uani 1 1 d . . . . .
C3 C 0.31936(13) 0.26034(15) 0.64668(13) 0.0444(10) Uani 1 1 d . . . . .
C7 C 0.36067(13) 0.27035(14) 0.66842(13) 0.0433(9) Uani 1 1 d . . . . .
C15 C 0.47623(13) 0.23130(15) 0.66972(13) 0.0452(10) Uani 1 1 d . . . . .
O15 O 0.59427(14) 0.31322(18) 0.87724(13) 0.0980(15) Uani 1 1 d . . . . .
O19 O 0.3206(2) 0.4112(2) 0.500000 0.101(2) Uani 1 2 d S T P . .
C16 C 0.58547(15) 0.19533(15) 0.55989(13) 0.0475(10) Uani 1 1 d . . . . .
C23 C 0.50311(13) 0.31492(14) 0.75080(14) 0.0446(9) Uani 1 1 d . . . . .
C5 C 0.26533(13) 0.27887(15) 0.59434(13) 0.0449(10) Uani 1 1 d . . . . .
C19 C 0.54394(14) 0.32778(14) 0.77341(14) 0.0456(10) Uani 1 1 d . . . . .
C21 C 0.61294(14) 0.36324(14) 0.77341(15) 0.0462(10) Uani 1 1 d . . . . .
C20 C 0.57467(14) 0.35283(13) 0.75283(15) 0.0451(10) Uani 1 1 d . . . . .
H20 H 0.569495 0.362892 0.724550 0.054 Uiso 1 1 calc R U . . .
O17 O 0.45938(19) 0.36362(16) 0.62993(14) 0.1115(18) Uani 1 1 d . . . . .
C11 C 0.50293(14) 0.19815(15) 0.64797(14) 0.0480(10) Uani 1 1 d . . . . .
C2 C 0.29411(15) 0.22602(16) 0.66015(15) 0.0523(11) Uani 1 1 d . . . . .
H2 H 0.303967 0.207984 0.682745 0.063 Uiso 1 1 calc R U . . .
C12 C 0.52843(14) 0.21042(15) 0.61362(13) 0.0465(10) Uani 1 1 d . . . . .
H12 H 0.526886 0.239097 0.602855 0.056 Uiso 1 1 calc R U . . .
C13 C 0.55608(15) 0.18090(16) 0.59507(15) 0.0517(11) Uani 1 1 d . . . . .
C1 C 0.25456(16) 0.21772(17) 0.64096(16) 0.0584(12) Uani 1 1 d . . . . .
C6 C 0.24007(15) 0.24474(16) 0.60802(15) 0.0549(11) Uani 1 1 d . . . . .
H6 H 0.212786 0.239592 0.595028 0.066 Uiso 1 1 calc R U . . .
C22 C 0.61960(16) 0.34947(17) 0.81532(15) 0.0565(12) Uani 1 1 d . . . . .
H22 H 0.645860 0.356429 0.829505 0.068 Uiso 1 1 calc R U . . .
C18 C 0.55067(17) 0.31445(17) 0.81531(16) 0.0603(13) Uani 1 1 d . . . . .
H18 H 0.529425 0.297555 0.829529 0.072 Uiso 1 1 calc R U . . .
O10 O 0.5326(2) 0.08507(15) 0.6594(2) 0.136(3) Uani 1 1 d . . . . .
C14 C 0.55727(19) 0.13894(18) 0.60963(19) 0.0696(15) Uani 1 1 d . . . . .
H14 H 0.575799 0.118569 0.596169 0.083 Uiso 1 1 calc R U . . .
C10 C 0.50447(17) 0.15610(18) 0.66321(18) 0.0664(14) Uani 1 1 d . . . . .
H10 H 0.487024 0.147772 0.686840 0.080 Uiso 1 1 calc R U . . .
C9 C 0.5316(2) 0.12614(19) 0.6438(2) 0.0800(18) Uani 1 1 d . . . . .
C17 C 0.58845(17) 0.3258(2) 0.83640(16) 0.0667(14) Uani 1 1 d . . . . .
C25 C 0.3822(3) 0.2121(3) 0.8090(3) 0.110(3) Uiso 1 1 d . . . . .
N1 N 0.3822(3) 0.1874(3) 0.8466(3) 0.145(3) Uiso 1 1 d . . . . .
C26 C 0.3337(4) 0.2306(4) 0.8001(4) 0.144(4) Uiso 1 1 d . . . . .
C27 C 0.4285(9) 0.1656(8) 0.8560(9) 0.353(13) Uiso 1 1 d . . . . .
C28 C 0.3420(6) 0.1677(6) 0.8672(6) 0.246(8) Uiso 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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O13 Ru1 Ru2 89.59(7) 4_565 . ?
O13 Ru1 O1 90.78(12) 4_565 . ?
O13 Ru1 O11 89.23(12) 4_565 . ?
O13 Ru1 O16 91.47(11) 4_565 . ?
O1 Ru1 Ru2 89.52(7) . . ?
O1 Ru1 O16 91.35(11) . . ?
O11 Ru1 Ru2 89.62(7) . . ?
O11 Ru1 O1 179.13(11) . . ?
O11 Ru1 O16 89.51(11) . . ?
O6 Ru1 Ru2 90.23(8) . . ?
O6 Ru1 O13 179.59(13) . 4_565 ?
O6 Ru1 O1 89.58(12) . . ?
O6 Ru1 O11 90.41(12) . . ?
O6 Ru1 O16 88.71(11) . . ?
O16 Ru1 Ru2 178.62(9) . . ?
Ru4 Ru3 O18 179.47(15) . . ?
O3 Ru3 Ru4 89.36(7) . . ?
O3 Ru3 Ru4 89.36(7) 10_556 . ?
O3 Ru3 O3 89.06(16) . 10_556 ?
O3 Ru3 O18 91.01(13) . . ?
O3 Ru3 O18 91.01(13) 10_556 . ?
O8 Ru3 Ru4 89.48(8) 4_565 . ?
O8 Ru3 Ru4 89.48(8) 11_566 . ?
O8 Ru3 O3 90.69(12) 4_565 . ?
O8 Ru3 O3 90.69(12) 11_566 10_556 ?
O8 Ru3 O3 178.82(11) 4_565 10_556 ?
O8 Ru3 O3 178.83(11) 11_566 . ?
O8 Ru3 O8 89.54(17) 4_565 11_566 ?
O8 Ru3 O18 90.14(13) 11_566 . ?
O8 Ru3 O18 90.14(13) 4_565 . ?
Ru1 Ru2 O17 177.67(16) . . ?
O14 Ru2 Ru1 89.66(8) 4_565 . ?
O14 Ru2 O17 91.92(17) 4_565 . ?
O12 Ru2 Ru1 89.90(8) . . ?
O12 Ru2 O14 90.87(13) . 4_565 ?
O12 Ru2 O17 88.36(16) . . ?
O7 Ru2 Ru1 89.15(8) . . ?
O7 Ru2 O14 178.80(11) . 4_565 ?
O7 Ru2 O12 89.32(12) . . ?
O7 Ru2 O17 89.27(16) . . ?
O2 Ru2 Ru1 89.74(7) . . ?
O2 Ru2 O14 88.71(12) . 4_565 ?
O2 Ru2 O12 179.45(12) . . ?
O2 Ru2 O7 91.09(12) . . ?
O2 Ru2 O17 92.01(16) . . ?
O4 Ru4 Ru3 89.74(8) . . ?
O4 Ru4 Ru3 89.74(8) 10_556 . ?
O4 Ru4 O4 90.65(17) 10_556 . ?
O4 Ru4 O19 89.95(15) 10_556 . ?
O4 Ru4 O19 89.95(15) . . ?
O9 Ru4 Ru3 89.47(8) 11_566 . ?
O9 Ru4 Ru3 89.47(8) 4_565 . ?
O9 Ru4 O4 179.21(11) 4_565 10_556 ?
O9 Ru4 O4 89.42(12) 4_565 . ?
O9 Ru4 O4 89.42(12) 11_566 10_556 ?
O9 Ru4 O4 179.21(11) 11_566 . ?
O9 Ru4 O9 90.50(18) 4_565 11_566 ?
O9 Ru4 O19 90.84(15) 11_566 . ?
O9 Ru4 O19 90.84(15) 4_565 . ?
O19 Ru4 Ru3 179.56(19) . . ?
C24 O13 Ru1 118.7(3) . 3_655 ?
C7 O1 Ru1 117.9(3) . . ?
C23 O11 Ru1 117.7(3) . . ?
C8 O3 Ru3 117.6(3) . . ?
C16 O8 Ru3 117.6(3) . 3_655 ?
C24 O14 Ru2 118.1(3) . 3_655 ?
C15 O6 Ru1 117.7(3) . . ?
C8 O4 Ru4 117.5(3) . . ?
C23 O12 Ru2 117.5(3) . . ?
C16 O9 Ru4 118.4(3) . 3_655 ?
C15 O7 Ru2 118.9(3) . . ?
C7 O2 Ru2 119.0(3) . . ?
C25 O16 Ru1 136.9(6) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
O3 C8 C5 117.4(4) . . ?
O4 C8 O3 125.7(4) . . ?
O4 C8 C5 116.9(4) . . ?
O13 C24 O14 123.9(4) . . ?
O13 C24 C21 118.4(4) . . ?
O14 C24 C21 117.7(4) . . ?
C4 C3 C7 119.5(4) . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 C7 120.6(4) . . ?
O1 C7 C3 118.0(4) . . ?
O2 C7 O1 123.8(4) . . ?
O2 C7 C3 118.2(4) . . ?
O6 C15 C11 118.2(4) . . ?
O7 C15 O6 124.0(4) . . ?
O7 C15 C11 117.8(4) . . ?
O8 C16 C13 117.8(4) . . ?
O9 C16 O8 125.0(4) . . ?
O9 C16 C13 117.1(4) . . ?
O11 C23 C19 118.2(4) . . ?
O12 C23 O11 125.3(4) . . ?
O12 C23 C19 116.5(4) . . ?
C4 C5 C8 119.5(4) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 C8 120.6(4) . . ?
C20 C19 C23 120.5(4) . . ?
C20 C19 C18 120.1(4) . . ?
C18 C19 C23 119.4(4) . . ?
C20 C21 C24 120.5(4) . . ?
C20 C21 C22 119.5(4) . . ?
C22 C21 C24 120.1(4) . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C12 C11 C15 118.9(4) . . ?
C12 C11 C10 120.2(4) . . ?
C10 C11 C15 120.8(4) . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 120.6(4) . . ?
C1 C2 H2 119.7 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C16 119.2(4) . . ?
C14 C13 C16 120.6(4) . . ?
C14 C13 C12 120.2(4) . . ?
O5 C1 C2 122.8(4) . . ?
O5 C1 C6 117.9(4) . . ?
C2 C1 C6 119.3(4) . . ?
C5 C6 C1 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C21 C22 H22 119.7 . . ?
C17 C22 C21 120.6(4) . . ?
C17 C22 H22 119.7 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.9(5) . . ?
C17 C18 H18 120.0 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C9 120.5(5) . . ?
C9 C14 H14 119.7 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
O10 C9 C14 122.0(5) . . ?
O10 C9 C10 118.6(5) . . ?
C14 C9 C10 119.4(5) . . ?
O15 C17 C22 120.9(5) . . ?
O15 C17 C18 119.3(5) . . ?
C22 C17 C18 119.8(5) . . ?
O16 C25 N1 127.9(9) . . ?
O16 C25 C26 122.4(9) . . ?
N1 C25 C26 109.5(9) . . ?
C25 N1 C27 112.4(13) . . ?
C25 N1 C28 124.8(11) . . ?
C28 N1 C27 118.7(13) . . ?
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 2.2687(4) . ?
Ru1 O13 2.054(3) 4_565 ?
Ru1 O1 2.062(3) . ?
Ru1 O11 2.054(3) . ?
Ru1 O6 2.048(3) . ?
Ru1 O16 2.254(3) . ?
Ru3 Ru4 2.2740(6) . ?
Ru3 O3 2.055(3) . ?
Ru3 O3 2.055(3) 10_556 ?
Ru3 O8 2.050(3) 11_566 ?
Ru3 O8 2.050(3) 4_565 ?
Ru3 O18 2.285(5) . ?
Ru2 O14 2.059(3) 4_565 ?
Ru2 O12 2.053(3) . ?
Ru2 O7 2.047(3) . ?
Ru2 O2 2.040(3) . ?
Ru2 O17 2.303(4) . ?
Ru4 O4 2.049(3) . ?
Ru4 O4 2.049(3) 10_556 ?
Ru4 O9 2.042(3) 4_565 ?
Ru4 O9 2.042(3) 11_566 ?
Ru4 O19 2.274(6) . ?
O13 C24 1.264(5) . ?
O1 C7 1.276(5) . ?
O11 C23 1.268(5) . ?
O3 C8 1.260(5) . ?
O8 C16 1.268(5) . ?
O14 C24 1.276(5) . ?
O6 C15 1.275(5) . ?
O4 C8 1.259(5) . ?
O12 C23 1.267(5) . ?
O9 C16 1.253(5) . ?
O7 C15 1.269(5) . ?
O2 C7 1.267(5) . ?
O16 C25 1.093(9) . ?
O5 C1 1.349(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(6) . ?
C4 C5 1.393(6) . ?
C8 C5 1.493(6) . ?
C24 C21 1.479(6) . ?
C3 C7 1.480(6) . ?
C3 C2 1.384(6) . ?
C15 C11 1.482(6) . ?
O15 C17 1.346(6) . ?
C16 C13 1.495(6) . ?
C23 C19 1.501(6) . ?
C5 C6 1.381(6) . ?
C19 C20 1.385(6) . ?
C19 C18 1.388(6) . ?
C21 C20 1.385(6) . ?
C21 C22 1.392(6) . ?
C20 H20 0.9500 . ?
C11 C12 1.385(6) . ?
C11 C10 1.386(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.386(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(6) . ?
C13 C14 1.376(7) . ?
C1 C6 1.399(7) . ?
C6 H6 0.9500 . ?
C22 H22 0.9500 . ?
C22 C17 1.377(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.387(7) . ?
O10 C9 1.361(7) . ?
C14 H14 0.9500 . ?
C14 C9 1.387(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(8) . ?
C25 N1 1.402(12) . ?
C25 C26 1.629(13) . ?
N1 C27 1.61(3) . ?
N1 C28 1.528(19) . ?
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 O13 C24 O14 -0.7(6) 3_655 . . . ?
Ru1 O13 C24 C21 178.5(3) 3_655 . . . ?
Ru1 O1 C7 O2 1.5(5) . . . . ?
Ru1 O1 C7 C3 -174.9(3) . . . . ?
Ru1 O11 C23 O12 0.7(6) . . . . ?
Ru1 O11 C23 C19 -178.6(3) . . . . ?
Ru1 O6 C15 O7 -2.3(6) . . . . ?
Ru1 O6 C15 C11 176.4(3) . . . . ?
Ru1 O16 C25 N1 -164.2(6) . . . . ?
Ru1 O16 C25 C26 11.4(14) . . . . ?
Ru3 O3 C8 O4 -2.4(6) . . . . ?
Ru3 O3 C8 C5 178.0(3) . . . . ?
Ru3 O8 C16 O9 2.2(6) 3_655 . . . ?
Ru3 O8 C16 C13 -177.1(3) 3_655 . . . ?
Ru2 O14 C24 O13 0.0(6) 3_655 . . . ?
Ru2 O14 C24 C21 -179.2(3) 3_655 . . . ?
Ru2 O12 C23 O11 0.5(6) . . . . ?
Ru2 O12 C23 C19 179.9(3) . . . . ?
Ru2 O7 C15 O6 2.3(6) . . . . ?
Ru2 O7 C15 C11 -176.4(3) . . . . ?
Ru2 O2 C7 O1 0.2(6) . . . . ?
Ru2 O2 C7 C3 176.7(3) . . . . ?
Ru4 O4 C8 O3 1.5(6) . . . . ?
Ru4 O4 C8 C5 -178.9(3) . . . . ?
Ru4 O9 C16 O8 -1.7(6) 3_655 . . . ?
Ru4 O9 C16 C13 177.7(3) 3_655 . . . ?
O13 C24 C21 C20 -167.8(4) . . . . ?
O13 C24 C21 C22 11.4(6) . . . . ?
O11 C23 C19 C20 169.4(4) . . . . ?
O11 C23 C19 C18 -10.8(7) . . . . ?
O3 C8 C5 C4 -173.7(4) . . . . ?
O3 C8 C5 C6 5.2(6) . . . . ?
O8 C16 C13 C12 173.5(4) . . . . ?
O8 C16 C13 C14 -4.9(7) . . . . ?
O14 C24 C21 C20 11.4(6) . . . . ?
O14 C24 C21 C22 -169.3(4) . . . . ?
O6 C15 C11 C12 -170.1(4) . . . . ?
O6 C15 C11 C10 6.1(7) . . . . ?
O4 C8 C5 C4 6.6(6) . . . . ?
O4 C8 C5 C6 -174.5(4) . . . . ?
O12 C23 C19 C20 -10.0(6) . . . . ?
O12 C23 C19 C18 169.8(4) . . . . ?
O9 C16 C13 C12 -5.9(7) . . . . ?
O9 C16 C13 C14 175.7(5) . . . . ?
O7 C15 C11 C12 8.7(6) . . . . ?
O7 C15 C11 C10 -175.1(5) . . . . ?
O16 C25 N1 C27 -7.4(18) . . . . ?
O16 C25 N1 C28 -164.0(11) . . . . ?
O5 C1 C6 C5 -179.8(5) . . . . ?
C4 C3 C7 O1 167.9(4) . . . . ?
C4 C3 C7 O2 -8.7(6) . . . . ?
C4 C3 C2 C1 -0.8(7) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
C8 C5 C6 C1 -178.9(4) . . . . ?
C24 C21 C20 C19 177.2(4) . . . . ?
C24 C21 C22 C17 -179.5(5) . . . . ?
C3 C4 C5 C8 177.4(4) . . . . ?
C3 C4 C5 C6 -1.5(7) . . . . ?
C3 C2 C1 O5 -179.8(5) . . . . ?
C3 C2 C1 C6 -0.7(8) . . . . ?
C7 C3 C2 C1 177.3(5) . . . . ?
C15 C11 C12 C13 174.9(4) . . . . ?
C15 C11 C10 C9 -176.3(5) . . . . ?
C16 C13 C14 C9 176.6(6) . . . . ?
C23 C19 C20 C21 -177.7(4) . . . . ?
C23 C19 C18 C17 179.4(5) . . . . ?
C5 C4 C3 C7 -176.2(4) . . . . ?
C5 C4 C3 C2 1.9(7) . . . . ?
C19 C18 C17 O15 179.0(5) . . . . ?
C19 C18 C17 C22 -1.5(9) . . . . ?
C21 C22 C17 O15 -178.5(5) . . . . ?
C21 C22 C17 C18 2.1(9) . . . . ?
C20 C19 C18 C17 -0.7(8) . . . . ?
C20 C21 C22 C17 -0.3(8) . . . . ?
C11 C12 C13 C16 -176.1(4) . . . . ?
C11 C12 C13 C14 2.3(7) . . . . ?
C11 C10 C9 O10 179.9(6) . . . . ?
C11 C10 C9 C14 0.7(10) . . . . ?
C2 C3 C7 O1 -10.2(6) . . . . ?
C2 C3 C7 O2 173.2(4) . . . . ?
C2 C1 C6 C5 1.1(8) . . . . ?
C12 C11 C10 C9 -0.2(9) . . . . ?
C12 C13 C14 C9 -1.8(9) . . . . ?
C13 C14 C9 O10 -178.9(7) . . . . ?
C13 C14 C9 C10 0.3(10) . . . . ?
C22 C21 C20 C19 -2.0(7) . . . . ?
C18 C19 C20 C21 2.5(7) . . . . ?
C10 C11 C12 C13 -1.3(7) . . . . ?
C26 C25 N1 C27 176.5(12) . . . . ?
C26 C25 N1 C28 19.9(15) . . . . ?
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 -0.673 -0.812 -0.554 20099.6 3670.7 '80.992 C4H9NO'
