#------------------------------------------------------------------------------
#$Date: 2022-01-05 02:04:14 +0200 (Wed, 05 Jan 2022) $
#$Revision: 271804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/92/7709214.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_7709214
loop_
_publ_author_name
'Cesari, Cristiana'
'Bortoluzzi, Marco'
'Femoni, Cristina'
'Iapalucci, Maria Carmela'
'Zacchini, Stefano'
_publ_section_title
;
 Synthesis, molecular structure and fluxional behavior of the elusive
 [HRu4(CO)12]3-- carbonyl anion
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03622J
_journal_year                    2022
_chemical_formula_sum            'C26 H40 N2 O12 Ru3'
_chemical_formula_weight         875.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-11 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.465(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5638(16)
_cell_length_b                   10.2807(10)
_cell_length_c                   19.8070(19)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.134
_cell_measurement_theta_min      2.251
_cell_volume                     3250.8(5)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49201
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.134
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.6945
_exptl_absorpt_correction_T_min  0.5085
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1397 (selected reflections only, before parameter refinement)
 R(int) = 0.0723 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.880
_refine_diff_density_min         -2.865
_refine_diff_density_rms         0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5706
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.324
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.1398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+355.1994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3229
_refine_ls_wR_factor_ref         0.3260
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5154
_reflns_number_total             5706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03622j3.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709214
_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_min   0.803
_shelx_estimated_absorpt_t_max   0.870
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.82207(10) 0.80721(16) 0.50183(8) 0.0143(4) Uani 1 1 d . U . . .
Ru2 Ru 0.80907(13) 0.62644(17) 0.40531(9) 0.0219(5) Uani 1 1 d . . . . .
Ru3 Ru 0.67423(11) 0.79561(18) 0.39304(9) 0.0202(4) Uani 1 1 d . U . . .
C1 C 0.8749(12) 0.9536(19) 0.4795(10) 0.013(4) Uani 1 1 d . U . . .
C2 C 0.8555(15) 0.853(2) 0.5983(12) 0.027(5) Uani 1 1 d . U . . .
C3 C 0.9172(15) 0.692(2) 0.4792(12) 0.025(5) Uani 1 1 d . U . . .
C4 C 0.8335(16) 0.451(2) 0.3870(13) 0.030(5) Uani 1 1 d . U . . .
C5 C 0.8513(14) 0.689(2) 0.3345(12) 0.025(5) Uani 1 1 d . U . . .
C6 C 0.6893(14) 0.630(2) 0.3346(12) 0.025(5) Uani 1 1 d . U . . .
C7 C 0.5648(17) 0.835(3) 0.3564(14) 0.038(6) Uani 1 1 d . U . . .
C8 C 0.7065(14) 0.914(2) 0.3343(12) 0.024(5) Uani 1 1 d . U . . .
C9 C 0.7123(15) 0.918(2) 0.4805(12) 0.029(5) Uani 1 1 d . U . . .
O1 O 0.9067(10) 1.0380(16) 0.4609(8) 0.027(4) Uani 1 1 d . U . . .
O2 O 0.8742(10) 0.8911(18) 0.6540(8) 0.033(4) Uani 1 1 d . U . . .
O3 O 0.9884(11) 0.6785(16) 0.4938(9) 0.033(4) Uani 1 1 d . U . . .
O4 O 0.8452(14) 0.347(2) 0.3717(10) 0.050(5) Uani 1 1 d . U . . .
O5 O 0.8777(12) 0.7354(18) 0.2913(9) 0.039(4) Uani 1 1 d . U . . .
O6 O 0.6567(12) 0.5694(17) 0.2853(9) 0.039(4) Uani 1 1 d . U . . .
O7 O 0.4951(15) 0.866(3) 0.3298(13) 0.072(7) Uani 1 1 d . U . . .
O8 O 0.7264(11) 0.9825(18) 0.2983(9) 0.037(4) Uani 1 1 d . U . . .
O9 O 0.6892(9) 1.0096(16) 0.5045(8) 0.025(3) Uani 1 1 d . U . . .
C11 C 0.7004(16) 0.588(2) 0.5045(12) 0.029(5) Uani 1 1 d . U . . .
O11 O 0.6394(9) 0.6576(15) 0.4616(8) 0.023(3) Uani 1 1 d . U . . .
O12 O 0.7760(8) 0.6094(13) 0.5027(7) 0.012(3) Uani 1 1 d . U . . .
O13 O 0.6756(12) 0.511(2) 0.5409(9) 0.046(5) Uani 1 1 d . U . . .
N1 N 0.8616(10) 0.1590(15) 0.1725(8) 0.020(4) Uani 1 1 d D . . . .
C101 C 0.8806(13) 0.244(2) 0.1169(11) 0.026(5) Uani 1 1 d D . . . .
H10A H 0.9403 0.2324 0.1181 0.032 Uiso 1 1 calc R U . . .
H10B H 0.8724 0.3356 0.1283 0.032 Uiso 1 1 calc R U . . .
C102 C 0.8278(16) 0.216(3) 0.0436(11) 0.035(6) Uani 1 1 d D U . . .
H10C H 0.8440 0.2751 0.0107 0.053 Uiso 1 1 calc R U . . .
H10D H 0.8365 0.1258 0.0312 0.053 Uiso 1 1 calc R U . . .
H10E H 0.7685 0.2292 0.0414 0.053 Uiso 1 1 calc R U . . .
C103 C 0.8753(14) 0.015(2) 0.1594(11) 0.031(6) Uani 1 1 d D . . . .
H10F H 0.8634 -0.0359 0.1980 0.038 Uiso 1 1 calc R U . . .
H10G H 0.8337 -0.0111 0.1156 0.038 Uiso 1 1 calc R U . . .
C104 C 0.9605(13) -0.022(2) 0.1534(12) 0.024(5) Uani 1 1 d D U . . .
H10H H 0.9620 -0.1162 0.1451 0.035 Uiso 1 1 calc R U . . .
H10I H 0.9727 0.0247 0.1142 0.035 Uiso 1 1 calc R U . . .
H10J H 1.0025 -0.0002 0.1969 0.035 Uiso 1 1 calc R U . . .
C105 C 0.9210(13) 0.197(2) 0.2424(10) 0.024(5) Uani 1 1 d D . . . .
H10K H 0.9788 0.1966 0.2371 0.029 Uiso 1 1 calc R U . . .
H10L H 0.9081 0.2880 0.2528 0.029 Uiso 1 1 calc R U . . .
C106 C 0.9195(15) 0.114(2) 0.3047(11) 0.029(5) Uani 1 1 d D . . . .
H10M H 0.9601 0.1483 0.3464 0.043 Uiso 1 1 calc R U . . .
H10N H 0.8633 0.1164 0.3120 0.043 Uiso 1 1 calc R U . . .
H10O H 0.9342 0.0247 0.2962 0.043 Uiso 1 1 calc R U . . .
C107 C 0.7733(12) 0.180(2) 0.1738(11) 0.025(5) Uani 1 1 d D . . . .
H10P H 0.7635 0.1282 0.2130 0.030 Uiso 1 1 calc R U . . .
H10Q H 0.7368 0.1437 0.1300 0.030 Uiso 1 1 calc R U . . .
C108 C 0.7446(16) 0.315(2) 0.1812(12) 0.036(6) Uani 1 1 d D . . . .
H10R H 0.6855 0.3139 0.1812 0.054 Uiso 1 1 calc R U . . .
H10S H 0.7782 0.3525 0.2253 0.054 Uiso 1 1 calc R U . . .
H10T H 0.7513 0.3681 0.1419 0.054 Uiso 1 1 calc R U . . .
N2 N 0.5083(15) 0.815(2) 0.1066(14) 0.029(3) Uiso 0.501(14) 1 d D U P A 1
C201 C 0.5774(19) 0.754(4) 0.1628(17) 0.028(3) Uiso 0.501(14) 1 d D U P A 1
H20A H 0.5638 0.6609 0.1670 0.034 Uiso 0.501(14) 1 calc R U P A 1
H20B H 0.5791 0.7963 0.2080 0.034 Uiso 0.501(14) 1 calc R U P A 1
C202 C 0.6633(19) 0.763(4) 0.150(2) 0.021(6) Uiso 0.501(14) 1 d D U P A 1
H20C H 0.7046 0.7216 0.1890 0.032 Uiso 0.501(14) 1 calc R U P A 1
H20D H 0.6629 0.7194 0.1062 0.032 Uiso 0.501(14) 1 calc R U P A 1
H20E H 0.6782 0.8550 0.1473 0.032 Uiso 0.501(14) 1 calc R U P A 1
C203 C 0.533(3) 0.949(3) 0.0829(17) 0.029(4) Uiso 0.501(14) 1 d D U P A 1
H20F H 0.5819 0.9362 0.0639 0.035 Uiso 0.501(14) 1 calc R U P A 1
H20G H 0.4861 0.9797 0.0439 0.035 Uiso 0.501(14) 1 calc R U P A 1
C204 C 0.554(3) 1.055(3) 0.136(2) 0.028(6) Uiso 0.501(14) 1 d D U P A 1
H20H H 0.5683 1.1341 0.1144 0.042 Uiso 0.501(14) 1 calc R U P A 1
H20I H 0.5055 1.0719 0.1545 0.042 Uiso 0.501(14) 1 calc R U P A 1
H20J H 0.6017 1.0283 0.1746 0.042 Uiso 0.501(14) 1 calc R U P A 1
C205 C 0.492(3) 0.732(3) 0.0411(16) 0.026(3) Uiso 0.501(14) 1 d D U P A 1
H20K H 0.4387 0.7625 0.0098 0.031 Uiso 0.501(14) 1 calc R U P A 1
H20L H 0.5364 0.7554 0.0179 0.031 Uiso 0.501(14) 1 calc R U P A 1
C206 C 0.488(3) 0.588(3) 0.041(2) 0.031(6) Uiso 0.501(14) 1 d D U P A 1
H20M H 0.4774 0.5556 -0.0070 0.047 Uiso 0.501(14) 1 calc R U P A 1
H20N H 0.5416 0.5526 0.0693 0.047 Uiso 0.501(14) 1 calc R U P A 1
H20O H 0.4430 0.5598 0.0612 0.047 Uiso 0.501(14) 1 calc R U P A 1
C207 C 0.4345(19) 0.833(4) 0.133(2) 0.031(4) Uiso 0.501(14) 1 d D U P A 1
H20P H 0.4541 0.8144 0.1837 0.037 Uiso 0.501(14) 1 calc R U P A 1
H20Q H 0.4235 0.9281 0.1293 0.037 Uiso 0.501(14) 1 calc R U P A 1
C208 C 0.352(2) 0.773(5) 0.110(3) 0.036(6) Uiso 0.501(14) 1 d D U P A 1
H20R H 0.3160 0.8057 0.1382 0.054 Uiso 0.501(14) 1 calc R U P A 1
H20S H 0.3267 0.7933 0.0605 0.054 Uiso 0.501(14) 1 calc R U P A 1
H20T H 0.3577 0.6781 0.1156 0.054 Uiso 0.501(14) 1 calc R U P A 1
N21 N 0.4910(17) 0.783(3) 0.1123(13) 0.028(3) Uiso 0.499(14) 1 d D U P A 2
C211 C 0.523(2) 0.646(3) 0.113(2) 0.029(3) Uiso 0.499(14) 1 d D U P A 2
H21A H 0.4821 0.5952 0.0777 0.035 Uiso 0.499(14) 1 calc R U P A 2
H21B H 0.5252 0.6079 0.1598 0.035 Uiso 0.499(14) 1 calc R U P A 2
C212 C 0.608(2) 0.633(5) 0.100(3) 0.034(6) Uiso 0.499(14) 1 d D U P A 2
H21C H 0.6235 0.5409 0.1019 0.051 Uiso 0.499(14) 1 calc R U P A 2
H21D H 0.6060 0.6683 0.0538 0.051 Uiso 0.499(14) 1 calc R U P A 2
H21E H 0.6493 0.6810 0.1361 0.051 Uiso 0.499(14) 1 calc R U P A 2
C213 C 0.550(2) 0.870(3) 0.1657(18) 0.029(3) Uiso 0.499(14) 1 d D U P A 2
H21F H 0.5653 0.8225 0.2108 0.034 Uiso 0.499(14) 1 calc R U P A 2
H21G H 0.6020 0.8801 0.1505 0.034 Uiso 0.499(14) 1 calc R U P A 2
C214 C 0.522(3) 1.003(3) 0.180(2) 0.017(6) Uiso 0.499(14) 1 d D U P A 2
H21H H 0.5675 1.0453 0.2154 0.026 Uiso 0.499(14) 1 calc R U P A 2
H21I H 0.5094 1.0538 0.1367 0.026 Uiso 0.499(14) 1 calc R U P A 2
H21J H 0.4725 0.9959 0.1973 0.026 Uiso 0.499(14) 1 calc R U P A 2
C215 C 0.484(2) 0.840(3) 0.0398(15) 0.028(4) Uiso 0.499(14) 1 d D U P A 2
H21K H 0.4558 0.9257 0.0372 0.034 Uiso 0.499(14) 1 calc R U P A 2
H21L H 0.5415 0.8566 0.0358 0.034 Uiso 0.499(14) 1 calc R U P A 2
C216 C 0.438(2) 0.762(4) -0.0228(15) 0.014(6) Uiso 0.499(14) 1 d D U P A 2
H21M H 0.4384 0.8089 -0.0658 0.021 Uiso 0.499(14) 1 calc R U P A 2
H21N H 0.4666 0.6777 -0.0225 0.021 Uiso 0.499(14) 1 calc R U P A 2
H21O H 0.3805 0.7471 -0.0211 0.021 Uiso 0.499(14) 1 calc R U P A 2
C217 C 0.408(2) 0.771(4) 0.1259(18) 0.031(4) Uiso 0.499(14) 1 d D U P A 2
H21P H 0.3799 0.8564 0.1131 0.037 Uiso 0.499(14) 1 calc R U P A 2
H21Q H 0.3762 0.7076 0.0915 0.037 Uiso 0.499(14) 1 calc R U P A 2
C218 C 0.394(3) 0.736(5) 0.193(2) 0.035(6) Uiso 0.499(14) 1 d D U P A 2
H21R H 0.3340 0.7345 0.1895 0.053 Uiso 0.499(14) 1 calc R U P A 2
H21S H 0.4179 0.6493 0.2072 0.053 Uiso 0.499(14) 1 calc R U P A 2
H21T H 0.4216 0.7995 0.2290 0.053 Uiso 0.499(14) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C1 Ru1 C2 90.6(9) . . ?
C1 Ru1 C9 87.0(9) . . ?
C2 Ru1 C9 94.2(10) . . ?
C1 Ru1 C3 88.8(9) . . ?
C2 Ru1 C3 108.6(9) . . ?
C9 Ru1 C3 156.9(9) . . ?
C1 Ru1 O12 162.0(7) . . ?
C2 Ru1 O12 103.4(8) . . ?
C9 Ru1 O12 103.0(7) . . ?
C3 Ru1 O12 76.1(7) . . ?
C1 Ru1 Ru2 110.6(6) . . ?
C2 Ru1 Ru2 148.2(7) . . ?
C9 Ru1 Ru2 109.9(7) . . ?
C3 Ru1 Ru2 51.0(6) . . ?
O12 Ru1 Ru2 52.0(3) . . ?
C1 Ru1 Ru3 102.9(6) . . ?
C2 Ru1 Ru3 138.1(7) . . ?
C9 Ru1 Ru3 48.2(7) . . ?
C3 Ru1 Ru3 111.2(6) . . ?
O12 Ru1 Ru3 74.3(3) . . ?
Ru2 Ru1 Ru3 61.70(7) . . ?
C5 Ru2 C4 92.5(10) . . ?
C5 Ru2 C3 89.5(9) . . ?
C4 Ru2 C3 104.5(10) . . ?
C5 Ru2 C6 88.3(9) . . ?
C4 Ru2 C6 95.8(10) . . ?
C3 Ru2 C6 159.7(9) . . ?
C5 Ru2 O12 162.0(8) . . ?
C4 Ru2 O12 102.3(8) . . ?
C3 Ru2 O12 77.0(7) . . ?
C6 Ru2 O12 100.2(7) . . ?
C5 Ru2 Ru1 109.3(7) . . ?
C4 Ru2 Ru1 145.7(8) . . ?
C3 Ru2 Ru1 51.6(6) . . ?
C6 Ru2 Ru1 110.6(6) . . ?
O12 Ru2 Ru1 52.9(4) . . ?
C5 Ru2 Ru3 100.0(7) . . ?
C4 Ru2 Ru3 141.2(8) . . ?
C3 Ru2 Ru3 112.1(7) . . ?
C6 Ru2 Ru3 48.6(6) . . ?
O12 Ru2 Ru3 74.9(4) . . ?
Ru1 Ru2 Ru3 62.09(6) . . ?
C7 Ru3 C8 91.5(11) . . ?
C7 Ru3 C9 104.2(11) . . ?
C8 Ru3 C9 92.7(10) . . ?
C7 Ru3 C6 102.3(11) . . ?
C8 Ru3 C6 95.2(9) . . ?
C9 Ru3 C6 152.1(9) . . ?
C7 Ru3 O11 89.5(9) . . ?
C8 Ru3 O11 179.0(8) . . ?
C9 Ru3 O11 87.0(8) . . ?
C6 Ru3 O11 84.5(7) . . ?
C7 Ru3 Ru2 150.2(9) . . ?
C8 Ru3 Ru2 96.1(7) . . ?
C9 Ru3 Ru2 104.2(7) . . ?
C6 Ru3 Ru2 48.4(6) . . ?
O11 Ru3 Ru2 82.9(4) . . ?
C7 Ru3 Ru1 151.2(9) . . ?
C8 Ru3 Ru1 96.6(7) . . ?
C9 Ru3 Ru1 48.0(7) . . ?
C6 Ru3 Ru1 104.4(6) . . ?
O11 Ru3 Ru1 82.5(4) . . ?
Ru2 Ru3 Ru1 56.22(6) . . ?
O1 C1 Ru1 174.4(18) . . ?
O2 C2 Ru1 174(2) . . ?
O3 C3 Ru2 140.3(19) . . ?
O3 C3 Ru1 142.0(19) . . ?
Ru2 C3 Ru1 77.4(8) . . ?
O4 C4 Ru2 176(2) . . ?
O5 C5 Ru2 176(2) . . ?
O6 C6 Ru2 134(2) . . ?
O6 C6 Ru3 143(2) . . ?
Ru2 C6 Ru3 83.0(8) . . ?
O7 C7 Ru3 176(3) . . ?
O8 C8 Ru3 178(2) . . ?
O9 C9 Ru1 136.2(19) . . ?
O9 C9 Ru3 140(2) . . ?
Ru1 C9 Ru3 83.8(9) . . ?
O13 C11 O12 128(2) . . ?
O13 C11 O11 114(2) . . ?
O12 C11 O11 118(2) . . ?
C11 O11 Ru3 117.9(14) . . ?
C11 O12 Ru2 121.6(13) . . ?
C11 O12 Ru1 120.5(14) . . ?
Ru2 O12 Ru1 75.1(4) . . ?
C107 N1 C101 109.1(14) . . ?
C107 N1 C105 110.3(14) . . ?
C101 N1 C105 107.9(14) . . ?
C107 N1 C103 109.6(14) . . ?
C101 N1 C103 111.5(14) . . ?
C105 N1 C103 108.4(14) . . ?
N1 C101 C102 114.6(16) . . ?
N1 C101 H10A 108.6 . . ?
C102 C101 H10A 108.6 . . ?
N1 C101 H10B 108.6 . . ?
C102 C101 H10B 108.6 . . ?
H10A C101 H10B 107.6 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C104 C103 N1 116.6(16) . . ?
C104 C103 H10F 108.1 . . ?
N1 C103 H10F 108.1 . . ?
C104 C103 H10G 108.1 . . ?
N1 C103 H10G 108.1 . . ?
H10F C103 H10G 107.3 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C106 C105 N1 116.9(16) . . ?
C106 C105 H10K 108.1 . . ?
N1 C105 H10K 108.1 . . ?
C106 C105 H10L 108.1 . . ?
N1 C105 H10L 108.1 . . ?
H10K C105 H10L 107.3 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
N1 C107 C108 118.7(17) . . ?
N1 C107 H10P 107.6 . . ?
C108 C107 H10P 107.6 . . ?
N1 C107 H10Q 107.6 . . ?
C108 C107 H10Q 107.6 . . ?
H10P C107 H10Q 107.1 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C207 N2 C201 109(2) . . ?
C207 N2 C205 114(2) . . ?
C201 N2 C205 109(2) . . ?
C207 N2 C203 108(2) . . ?
C201 N2 C203 113(2) . . ?
C205 N2 C203 103.9(19) . . ?
N2 C201 C202 115(2) . . ?
N2 C201 H20A 108.6 . . ?
C202 C201 H20A 108.6 . . ?
N2 C201 H20B 108.6 . . ?
C202 C201 H20B 108.6 . . ?
H20A C201 H20B 107.6 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C204 C203 N2 118(2) . . ?
C204 C203 H20F 107.8 . . ?
N2 C203 H20F 107.8 . . ?
C204 C203 H20G 107.8 . . ?
N2 C203 H20G 107.8 . . ?
H20F C203 H20G 107.2 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
C206 C205 N2 124(3) . . ?
C206 C205 H20K 106.4 . . ?
N2 C205 H20K 106.4 . . ?
C206 C205 H20L 106.4 . . ?
N2 C205 H20L 106.4 . . ?
H20K C205 H20L 106.4 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
C208 C207 N2 129(3) . . ?
C208 C207 H20P 105.0 . . ?
N2 C207 H20P 105.0 . . ?
C208 C207 H20Q 105.0 . . ?
N2 C207 H20Q 105.0 . . ?
H20P C207 H20Q 105.8 . . ?
C207 C208 H20R 109.5 . . ?
C207 C208 H20S 109.5 . . ?
H20R C208 H20S 109.5 . . ?
C207 C208 H20T 109.5 . . ?
H20R C208 H20T 109.5 . . ?
H20S C208 H20T 109.5 . . ?
C217 N21 C211 105(2) . . ?
C217 N21 C213 112(2) . . ?
C211 N21 C213 112(2) . . ?
C217 N21 C215 111(2) . . ?
C211 N21 C215 108(2) . . ?
C213 N21 C215 107(2) . . ?
N21 C211 C212 115(2) . . ?
N21 C211 H21A 108.5 . . ?
C212 C211 H21A 108.5 . . ?
N21 C211 H21B 108.5 . . ?
C212 C211 H21B 108.5 . . ?
H21A C211 H21B 107.5 . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C214 C213 N21 120(2) . . ?
C214 C213 H21F 107.4 . . ?
N21 C213 H21F 107.4 . . ?
C214 C213 H21G 107.4 . . ?
N21 C213 H21G 107.4 . . ?
H21F C213 H21G 106.9 . . ?
C213 C214 H21H 109.5 . . ?
C213 C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
C213 C214 H21J 109.5 . . ?
H21H C214 H21J 109.5 . . ?
H21I C214 H21J 109.5 . . ?
C216 C215 N21 118(2) . . ?
C216 C215 H21K 107.9 . . ?
N21 C215 H21K 107.9 . . ?
C216 C215 H21L 107.9 . . ?
N21 C215 H21L 107.9 . . ?
H21K C215 H21L 107.2 . . ?
C215 C216 H21M 109.5 . . ?
C215 C216 H21N 109.5 . . ?
H21M C216 H21N 109.5 . . ?
C215 C216 H21O 109.5 . . ?
H21M C216 H21O 109.5 . . ?
H21N C216 H21O 109.5 . . ?
C218 C217 N21 125(3) . . ?
C218 C217 H21P 106.2 . . ?
N21 C217 H21P 106.2 . . ?
C218 C217 H21Q 106.2 . . ?
N21 C217 H21Q 106.2 . . ?
H21P C217 H21Q 106.4 . . ?
C217 C218 H21R 109.5 . . ?
C217 C218 H21S 109.5 . . ?
H21R C218 H21S 109.5 . . ?
C217 C218 H21T 109.5 . . ?
H21R C218 H21T 109.5 . . ?
H21S C218 H21T 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.85(2) . ?
Ru1 C2 1.90(2) . ?
Ru1 C9 2.09(3) . ?
Ru1 C3 2.12(2) . ?
Ru1 O12 2.174(13) . ?
Ru1 Ru2 2.634(2) . ?
Ru1 Ru3 2.800(2) . ?
Ru2 C5 1.84(2) . ?
Ru2 C4 1.90(3) . ?
Ru2 C3 2.10(2) . ?
Ru2 C6 2.10(2) . ?
Ru2 O12 2.149(13) . ?
Ru2 Ru3 2.790(3) . ?
Ru3 C7 1.81(3) . ?
Ru3 C8 1.86(2) . ?
Ru3 C9 2.10(2) . ?
Ru3 C6 2.11(2) . ?
Ru3 O11 2.147(14) . ?
C1 O1 1.13(2) . ?
C2 O2 1.13(3) . ?
C3 O3 1.14(3) . ?
C4 O4 1.15(3) . ?
C5 O5 1.16(3) . ?
C6 O6 1.16(3) . ?
C7 O7 1.18(3) . ?
C8 O8 1.11(3) . ?
C9 O9 1.16(3) . ?
C11 O13 1.22(3) . ?
C11 O12 1.28(3) . ?
C11 O11 1.34(3) . ?
N1 C107 1.49(2) . ?
N1 C101 1.50(2) . ?
N1 C105 1.52(2) . ?
N1 C103 1.53(2) . ?
C101 C102 1.51(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.50(3) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.51(2) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.49(3) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
N2 C207 1.46(3) . ?
N2 C201 1.50(3) . ?
N2 C205 1.51(3) . ?
N2 C203 1.55(3) . ?
C201 C202 1.51(3) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 C204 1.49(3) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C205 C206 1.49(3) . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C206 H20O 0.9800 . ?
C207 C208 1.46(3) . ?
C207 H20P 0.9900 . ?
C207 H20Q 0.9900 . ?
C208 H20R 0.9800 . ?
C208 H20S 0.9800 . ?
C208 H20T 0.9800 . ?
N21 C217 1.48(3) . ?
N21 C211 1.50(3) . ?
N21 C213 1.52(3) . ?
N21 C215 1.53(3) . ?
C211 C212 1.51(3) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C213 C214 1.49(3) . ?
C213 H21F 0.9900 . ?
C213 H21G 0.9900 . ?
C214 H21H 0.9800 . ?
C214 H21I 0.9800 . ?
C214 H21J 0.9800 . ?
C215 C216 1.50(3) . ?
C215 H21K 0.9900 . ?
C215 H21L 0.9900 . ?
C216 H21M 0.9800 . ?
C216 H21N 0.9800 . ?
C216 H21O 0.9800 . ?
C217 C218 1.46(3) . ?
C217 H21P 0.9900 . ?
C217 H21Q 0.9900 . ?
C218 H21R 0.9800 . ?
C218 H21S 0.9800 . ?
C218 H21T 0.9800 . ?
