#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:18:26 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260750 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/57/7705757.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_7705757
loop_
_publ_author_name
'Feng, Li-Na'
'Tian, Yu-Chen'
'Li, Jing-Yu'
'Yang, Jian-Hui'
'Liu, Bin'
_publ_section_title
;
 Grinding enhances the magnetic hardness of heterometallic
 diruthenium(ii,iii) carbonates with a kagome lattice structure.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17152
_journal_page_last               17156
_journal_paper_doi               10.1039/d0dt03807e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 H36 Cd3 Cs3 O54 Ru6, 4(H2 O)'
_chemical_formula_sum            'C12 H44 Cd3 Cs3 O58 Ru6'
_chemical_formula_weight         2458.82
_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   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.574(4)
_cell_angle_beta                 107.651(4)
_cell_angle_gamma                105.595(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2725(18)
_cell_length_b                   12.332(2)
_cell_length_c                   12.943(4)
_cell_measurement_reflns_used    1556
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.665
_cell_measurement_theta_min      2.259
_cell_volume                     1379.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7877
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.159
_diffrn_reflns_theta_min         1.801
_exptl_absorpt_coefficient_mu    4.811
_exptl_absorpt_correction_T_max  0.425
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.960
_exptl_crystal_description       block
_exptl_crystal_F_000             1153
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.879
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.330
_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     376
_refine_ls_number_reflns         5700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0488
_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)+(0.0824P)²+0.9186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4220
_reflns_number_total             5700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03807e2.cif
_cod_data_source_block           CdRu
_cod_depositor_comments          'Adding full bibliography for 7705757.cif.'
_cod_database_code               7705757
_shelx_shelxl_version_number     2018/3
_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   0.284
_shelx_estimated_absorpt_t_max   0.478
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 0.91865(8) 0.44052(7) 0.90516(7) 0.01236(19) Uani 1 1 d . . . . .
Ru2 Ru 0.47570(8) 0.02835(7) 0.42308(6) 0.01205(19) Uani 1 1 d . . . . .
Ru3 Ru 0.58263(9) 0.09521(7) 0.02555(7) 0.01476(19) Uani 1 1 d . . . . .
Cd1 Cd 0.74228(9) -0.23470(7) 0.23022(7) 0.0220(2) Uani 1 1 d . . . . .
Cd2 Cd 0.500000 0.500000 0.500000 0.0285(3) Uani 1 2 d S . P . .
Cs1 Cs 0.09736(8) -0.06795(8) 0.15956(8) 0.0377(2) Uani 1 1 d . . . . .
Cs2 Cs 0.81077(17) 0.31090(15) 0.40479(15) 0.0374(4) Uani 0.5 1 d . . P . .
C1 C 0.8123(11) 0.6056(9) 1.0318(8) 0.017(2) Uani 1 1 d . . . . .
C2 C 0.8473(12) 0.3438(9) 1.0668(9) 0.021(2) Uani 1 1 d . . . . .
C3 C 0.6891(10) 0.2291(9) 0.6430(8) 0.014(2) Uani 1 1 d . . . . .
C4 C 0.2965(11) 0.0696(9) 0.5534(9) 0.020(2) Uani 1 1 d . . . . .
C5 C 0.4564(11) 0.0811(9) 0.1946(9) 0.018(2) Uani 1 1 d . . . . .
C6 C 0.7179(12) -0.0475(10) 0.1304(9) 0.021(2) Uani 1 1 d . . . . .
O1 O 0.7761(8) 0.5232(7) 0.9252(6) 0.0227(16) Uani 1 1 d . . . . .
O2 O 0.9408(8) 0.6443(6) 1.1147(6) 0.0213(16) Uani 1 1 d . . . . .
O3 O 0.7185(9) 0.6483(8) 1.0502(7) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.8084(7) 0.3164(6) 0.9557(6) 0.0187(15) Uani 1 1 d . . . . .
O5 O 0.9715(8) 0.4358(6) 1.1458(6) 0.0216(16) Uani 1 1 d . . . . .
O6 O 0.7648(9) 0.2820(7) 1.1031(7) 0.033(2) Uani 1 1 d . . . . .
O7 O 0.6208(8) 0.2008(6) 0.5303(6) 0.0206(16) Uani 1 1 d . . . . .
O8 O 0.7799(8) 0.3402(6) 0.7101(6) 0.0247(17) Uani 1 1 d . . . . .
O9 O 0.6724(7) 0.1455(6) 0.6852(6) 0.0162(14) Uani 1 1 d . . . . .
O10 O 0.3200(8) 0.0788(6) 0.4620(6) 0.0209(16) Uani 1 1 d . . . . .
O11 O 0.3640(8) 0.0177(6) 0.6125(6) 0.0191(15) Uani 1 1 d . . . . .
O12 O 0.2099(8) 0.1132(7) 0.5829(6) 0.0217(16) Uani 1 1 d . . . . .
O13 O 0.5469(8) 0.1577(6) 0.1728(6) 0.0222(16) Uani 1 1 d . . . . .
O14 O 0.3849(8) -0.0334(6) 0.1212(6) 0.0219(16) Uani 1 1 d . . . . .
O15 O 0.4397(8) 0.1187(6) 0.2903(6) 0.0220(16) Uani 1 1 d . . . . .
O16 O 0.7474(8) 0.0576(6) 0.1217(7) 0.0257(17) Uani 1 1 d . . . . .
O17 O 0.5829(8) -0.1333(6) 0.0690(7) 0.0240(17) Uani 1 1 d . . . . .
O18 O 0.8181(8) -0.0669(7) 0.1987(7) 0.0260(17) Uani 1 1 d . . . . .
O19 O 0.4932(8) -0.3004(7) 0.1873(8) 0.037(2) Uani 1 1 d . . . . .
H19A H 0.448245 -0.292000 0.124967 0.056 Uiso 1 1 d R U . . .
H19B H 0.459685 -0.375580 0.176327 0.056 Uiso 1 1 d R U . . .
O20 O 0.7196(9) -0.3947(7) 0.2913(7) 0.033(2) Uani 1 1 d . . . . .
H20A H 0.628160 -0.438798 0.266222 0.040 Uiso 1 1 d R U . . .
H20B H 0.762489 -0.437968 0.263302 0.050 Uiso 1 1 d R U . . .
O21 O 0.9985(8) -0.1879(7) 0.3347(7) 0.0312(19) Uani 1 1 d . . . . .
H21C H 1.019103 -0.247879 0.303182 0.037 Uiso 1 1 d R U . . .
H21B H 1.016503 -0.176109 0.406442 0.047 Uiso 1 1 d R U . . .
O22 O 0.7253(11) 0.5044(9) 0.6083(10) 0.059(3) Uani 1 1 d . . . . .
H22A H 0.720206 0.478462 0.661747 0.071 Uiso 1 1 d R U . . .
H22B H 0.790815 0.577142 0.640958 0.071 Uiso 1 1 d R U . . .
O23 O 0.3663(11) 0.3356(8) 0.5224(10) 0.053(3) Uani 1 1 d . . . . .
H23B H 0.387330 0.274642 0.494311 0.080 Uiso 1 1 d R U . . .
H23C H 0.387750 0.353262 0.595541 0.080 Uiso 1 1 d R U . . .
O24 O 0.5110(12) 0.6419(8) 0.6647(9) 0.054(3) Uani 1 1 d . . . . .
H24A H 0.433434 0.657653 0.646576 0.081 Uiso 1 1 d R U . . .
H24C H 0.587084 0.707343 0.690446 0.081 Uiso 1 1 d R U . . .
O25 O 0.9422(12) 0.5339(10) 0.3608(9) 0.061(3) Uani 1 1 d . . . . .
H25A H 0.996747 0.594572 0.426718 0.091 Uiso 1 1 d R U . . .
H25B H 0.994177 0.519802 0.322488 0.091 Uiso 1 1 d R U . . .
O26 O 0.9947(10) 0.1424(8) 0.4252(9) 0.045(2) Uani 1 1 d . . . . .
H26B H 0.935424 0.068431 0.400526 0.068 Uiso 1 1 d R U . . .
H26C H 1.043934 0.147121 0.383296 0.068 Uiso 1 1 d R U . . .
O27 O 1.0563(12) 0.2576(10) 0.2726(11) 0.078(4) Uani 1 1 d . . . . .
H27B H 0.996888 0.269213 0.304017 0.094 Uiso 1 1 d R U . . .
H27C H 1.049467 0.287903 0.220766 0.118 Uiso 1 1 d R U . . .
O28 O 0.5131(10) 0.3852(8) 0.1379(8) 0.045(2) Uani 1 1 d . . . . .
H28D H 0.523849 0.322441 0.148025 0.054 Uiso 1 1 d R U . . .
H28A H 0.430159 0.359761 0.064545 0.068 Uiso 1 1 d R U . . .
O29 O 0.1636(15) 0.1755(11) 0.0929(12) 0.098(5) Uani 1 1 d . . . . .
H29A H 0.243257 0.233082 0.147325 0.147 Uiso 1 1 d R U . . .
H29C H 0.091917 0.198712 0.087095 0.147 Uiso 1 1 d 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
Cs Cs -0.3680 2.1192 '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'
H H 0.0000 0.0000 '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
O2 Ru1 O1 179.2(3) 2_767 . ?
O2 Ru1 O5 86.9(3) 2_767 2_767 ?
O1 Ru1 O5 93.9(3) . 2_767 ?
O2 Ru1 O4 93.0(3) 2_767 . ?
O1 Ru1 O4 86.2(3) . . ?
O5 Ru1 O4 179.8(3) 2_767 . ?
O2 Ru1 O8 88.6(3) 2_767 . ?
O1 Ru1 O8 91.4(3) . . ?
O5 Ru1 O8 82.8(3) 2_767 . ?
O4 Ru1 O8 97.1(3) . . ?
O2 Ru1 Ru1 89.5(2) 2_767 2_767 ?
O1 Ru1 Ru1 90.7(2) . 2_767 ?
O5 Ru1 Ru1 89.0(2) 2_767 2_767 ?
O4 Ru1 Ru1 91.10(19) . 2_767 ?
O8 Ru1 Ru1 171.65(19) . 2_767 ?
O2 Ru1 Cs1 45.0(2) 2_767 2_656 ?
O1 Ru1 Cs1 134.2(2) . 2_656 ?
O5 Ru1 Cs1 127.6(2) 2_767 2_656 ?
O4 Ru1 Cs1 52.3(2) . 2_656 ?
O8 Ru1 Cs1 77.50(19) . 2_656 ?
Ru1 Ru1 Cs1 106.61(5) 2_767 2_656 ?
O7 Ru2 O10 87.2(3) . . ?
O7 Ru2 O11 91.2(3) . 2_656 ?
O10 Ru2 O11 178.4(3) . 2_656 ?
O7 Ru2 O9 179.5(3) . 2_656 ?
O10 Ru2 O9 92.3(3) . 2_656 ?
O11 Ru2 O9 89.2(3) 2_656 2_656 ?
O7 Ru2 Ru2 90.3(2) . 2_656 ?
O10 Ru2 Ru2 89.7(2) . 2_656 ?
O11 Ru2 Ru2 90.1(2) 2_656 2_656 ?
O9 Ru2 Ru2 89.78(19) 2_656 2_656 ?
O7 Ru2 O15 80.8(3) . . ?
O10 Ru2 O15 85.9(3) . . ?
O11 Ru2 O15 94.1(3) 2_656 . ?
O9 Ru2 O15 99.0(3) 2_656 . ?
Ru2 Ru2 O15 170.33(19) 2_656 . ?
O14 Ru3 O13 179.2(3) 2_655 . ?
O14 Ru3 O16 92.7(3) 2_655 . ?
O13 Ru3 O16 88.1(3) . . ?
O14 Ru3 O17 88.0(3) 2_655 2_655 ?
O13 Ru3 O17 91.2(3) . 2_655 ?
O16 Ru3 O17 179.3(3) . 2_655 ?
O14 Ru3 O6 95.4(3) 2_655 1_554 ?
O13 Ru3 O6 85.0(3) . 1_554 ?
O16 Ru3 O6 82.1(3) . 1_554 ?
O17 Ru3 O6 98.0(3) 2_655 1_554 ?
O14 Ru3 Ru3 89.80(19) 2_655 2_655 ?
O13 Ru3 Ru3 90.0(2) . 2_655 ?
O16 Ru3 Ru3 90.3(2) . 2_655 ?
O17 Ru3 Ru3 89.6(2) 2_655 2_655 ?
O6 Ru3 Ru3 171.0(2) 1_554 2_655 ?
O18 Cd1 O3 90.7(3) . 1_544 ?
O18 Cd1 O12 88.3(3) . 2_656 ?
O3 Cd1 O12 174.4(3) 1_544 2_656 ?
O18 Cd1 O19 110.8(3) . . ?
O3 Cd1 O19 96.3(3) 1_544 . ?
O12 Cd1 O19 89.1(3) 2_656 . ?
O18 Cd1 O20 166.9(3) . . ?
O3 Cd1 O20 92.7(3) 1_544 . ?
O12 Cd1 O20 87.0(3) 2_656 . ?
O19 Cd1 O20 81.4(3) . . ?
O18 Cd1 O21 85.8(3) . . ?
O3 Cd1 O21 97.1(3) 1_544 . ?
O12 Cd1 O21 77.3(2) 2_656 . ?
O19 Cd1 O21 158.4(3) . . ?
O20 Cd1 O21 81.2(3) . . ?
O18 Cd1 Cs1 45.5(2) . 1_655 ?
O3 Cd1 Cs1 69.4(2) 1_544 1_655 ?
O12 Cd1 Cs1 106.22(18) 2_656 1_655 ?
O19 Cd1 Cs1 149.5(2) . 1_655 ?
O20 Cd1 Cs1 124.7(2) . 1_655 ?
O21 Cd1 Cs1 52.0(2) . 1_655 ?
O23 Cd2 O23 180.0 . 2_666 ?
O23 Cd2 O22 94.6(4) . . ?
O23 Cd2 O22 85.4(4) 2_666 . ?
O23 Cd2 O22 85.4(4) . 2_666 ?
O23 Cd2 O22 94.6(4) 2_666 2_666 ?
O22 Cd2 O22 180.0 . 2_666 ?
O23 Cd2 O24 94.5(3) . . ?
O23 Cd2 O24 85.5(3) 2_666 . ?
O22 Cd2 O24 90.2(4) . . ?
O22 Cd2 O24 89.8(4) 2_666 . ?
O23 Cd2 O24 85.5(3) . 2_666 ?
O23 Cd2 O24 94.5(3) 2_666 2_666 ?
O22 Cd2 O24 89.8(4) . 2_666 ?
O22 Cd2 O24 90.2(4) 2_666 2_666 ?
O24 Cd2 O24 180.0 . 2_666 ?
O18 Cs1 O29 73.3(3) 1_455 2 ?
O18 Cs1 O9 121.20(19) 1_455 2_656 ?
O29 Cs1 O9 140.1(3) 2 2_656 ?
O18 Cs1 O2 79.66(18) 1_455 1_444 ?
O29 Cs1 O2 77.7(3) 2 1_444 ?
O9 Cs1 O2 69.99(17) 2_656 1_444 ?
O18 Cs1 O21 58.74(19) 1_455 1_455 ?
O29 Cs1 O21 111.7(3) 2 1_455 ?
O9 Cs1 O21 63.13(17) 2_656 1_455 ?
O2 Cs1 O21 49.98(18) 1_444 1_455 ?
O18 Cs1 O4 129.99(17) 1_455 2_656 ?
O29 Cs1 O4 85.8(3) 2 2_656 ?
O9 Cs1 O4 55.84(16) 2_656 2_656 ?
O2 Cs1 O4 51.30(15) 1_444 2_656 ?
O21 Cs1 O4 90.28(17) 1_455 2_656 ?
O18 Cs1 C1 69.8(2) 1_455 1_444 ?
O29 Cs1 C1 59.8(3) 2 1_444 ?
O9 Cs1 C1 88.9(2) 2_656 1_444 ?
O2 Cs1 C1 19.0(2) 1_444 1_444 ?
O21 Cs1 C1 59.67(19) 1_455 1_444 ?
O4 Cs1 C1 60.44(18) 2_656 1_444 ?
O18 Cs1 C6 16.0(2) 1_455 1_455 ?
O29 Cs1 C6 60.3(3) 2 1_455 ?
O9 Cs1 C6 137.1(2) 2_656 1_455 ?
O2 Cs1 C6 86.52(19) 1_444 1_455 ?
O21 Cs1 C6 74.2(2) 1_455 1_455 ?
O4 Cs1 C6 131.87(19) 2_656 1_455 ?
C1 Cs1 C6 72.7(2) 1_444 1_455 ?
O18 Cs1 Cd1 30.88(14) 1_455 1_455 ?
O29 Cs1 Cd1 80.0(3) 2 1_455 ?
O9 Cs1 Cd1 96.36(12) 2_656 1_455 ?
O2 Cs1 Cd1 50.70(12) 1_444 1_455 ?
O21 Cs1 Cd1 34.71(12) 1_455 1_455 ?
O4 Cs1 Cd1 101.99(10) 2_656 1_455 ?
C1 Cs1 Cd1 46.39(14) 1_444 1_455 ?
C6 Cs1 Cd1 43.21(15) 1_455 1_455 ?
O18 Cs1 Ru1 105.54(14) 1_455 2_656 ?
O29 Cs1 Ru1 88.1(2) 2 2_656 ?
O9 Cs1 Ru1 53.07(12) 2_656 2_656 ?
O2 Cs1 Ru1 26.04(12) 1_444 2_656 ?
O21 Cs1 Ru1 64.46(14) 1_455 2_656 ?
O4 Cs1 Ru1 27.21(10) 2_656 2_656 ?
C1 Cs1 Ru1 40.68(16) 1_444 2_656 ?
C6 Cs1 Ru1 112.29(16) 1_455 2_656 ?
Cd1 Cs1 Ru1 75.70(2) 1_455 2_656 ?
O18 Cs1 Cs1 84.51(14) 1_455 2 ?
O29 Cs1 Cs1 41.0(2) 2 2 ?
O9 Cs1 Cs1 154.29(12) 2_656 2 ?
O2 Cs1 Cs1 118.66(13) 1_444 2 ?
O21 Cs1 Cs1 141.95(13) 1_455 2 ?
O4 Cs1 Cs1 108.63(11) 2_656 2 ?
C1 Cs1 Cs1 100.78(15) 1_444 2 ?
C6 Cs1 Cs1 68.58(15) 1_455 2 ?
Cd1 Cs1 Cs1 107.60(3) 1_455 2 ?
Ru1 Cs1 Cs1 123.66(3) 2_656 2 ?
O18 Cs1 H29C 86.9(3) 1_455 2 ?
O29 Cs1 H29C 15.29(7) 2 2 ?
O9 Cs1 H29C 126.8(3) 2_656 2 ?
O2 Cs1 H29C 72.9(3) 1_444 2 ?
O21 Cs1 H29C 115.4(3) 1_455 2 ?
O4 Cs1 H29C 71.4(3) 2_656 2 ?
C1 Cs1 H29C 57.4(3) 1_444 2 ?
C6 Cs1 H29C 75.0(4) 1_455 2 ?
Cd1 Cs1 H29C 88.1(3) 1_455 2 ?
Ru1 Cs1 H29C 77.5(3) 2_656 2 ?
Cs1 Cs1 H29C 47.2(2) 2 2 ?
O25 Cs2 O24 119.7(2) 2_766 2_666 ?
O25 Cs2 O6 132.6(2) 2_766 1_554 ?
O24 Cs2 O6 84.8(2) 2_666 1_554 ?
O25 Cs2 Cs2 40.6(2) 2_766 2_766 ?
O24 Cs2 Cs2 106.83(16) 2_666 2_766 ?
O6 Cs2 Cs2 95.99(13) 1_554 2_766 ?
O25 Cs2 H25A 67.2 2_766 . ?
O24 Cs2 H25A 90.3 2_666 . ?
O6 Cs2 H25A 73.3 1_554 . ?
Cs2 Cs2 H25A 26.9 2_766 . ?
O25 Cs2 H25B 83.2 2_766 . ?
O24 Cs2 H25B 97.4 2_666 . ?
O6 Cs2 H25B 52.0 1_554 . ?
Cs2 Cs2 H25B 44.1 2_766 . ?
H25A Cs2 H25B 23.6 . . ?
O25 Cs2 H27B 92.3 2_766 . ?
O24 Cs2 H27B 138.7 2_666 . ?
O6 Cs2 H27B 53.9 1_554 . ?
Cs2 Cs2 H27B 79.9 2_766 . ?
H25A Cs2 H27B 78.1 . . ?
H25B Cs2 H27B 58.6 . . ?
O25 Cs2 H24A 119.9(3) 2_766 2_666 ?
O24 Cs2 H24A 1.22(5) 2_666 2_666 ?
O6 Cs2 H24A 85.4(3) 1_554 2_666 ?
Cs2 Cs2 H24A 107.8(2) 2_766 2_666 ?
H25A Cs2 H24A 91.5 . 2_666 ?
H25B Cs2 H24A 98.6 . 2_666 ?
H27B Cs2 H24A 139.3 . 2_666 ?
O25 Cs2 H25A 7.67(8) 2_766 2_766 ?
O24 Cs2 H25A 126.8(3) 2_666 2_766 ?
O6 Cs2 H25A 131.9(3) 1_554 2_766 ?
Cs2 Cs2 H25A 44.8(3) 2_766 2_766 ?
H25A Cs2 H25A 71.7 . 2_766 ?
H25B Cs2 H25A 85.4 . 2_766 ?
H27B Cs2 H25A 87.2 . 2_766 ?
H24A Cs2 H25A 127.0 2_666 2_766 ?
O3 C1 O2 119.8(9) . . ?
O3 C1 O1 119.1(9) . . ?
O2 C1 O1 121.1(9) . . ?
O3 C1 Cs1 89.2(6) . 1_666 ?
O2 C1 Cs1 56.4(5) . 1_666 ?
O1 C1 Cs1 123.5(6) . 1_666 ?
O6 C2 O4 120.2(9) . . ?
O6 C2 O5 118.4(9) . . ?
O4 C2 O5 121.5(9) . . ?
O8 C3 O9 120.6(9) . . ?
O8 C3 O7 118.6(9) . . ?
O9 C3 O7 120.7(8) . . ?
O12 C4 O11 121.4(9) . . ?
O12 C4 O10 118.9(9) . . ?
O11 C4 O10 119.7(9) . . ?
O15 C5 O13 119.2(9) . . ?
O15 C5 O14 120.0(9) . . ?
O13 C5 O14 120.8(9) . . ?
O18 C6 O16 119.9(10) . . ?
O18 C6 O17 120.3(9) . . ?
O16 C6 O17 119.8(10) . . ?
O18 C6 Cs1 42.0(5) . 1_655 ?
O16 C6 Cs1 96.5(6) . 1_655 ?
O17 C6 Cs1 129.7(6) . 1_655 ?
C1 O1 Ru1 117.7(6) . . ?
C1 O2 Ru1 120.2(6) . 2_767 ?
C1 O2 Cs1 104.6(6) . 1_666 ?
Ru1 O2 Cs1 109.0(3) 2_767 1_666 ?
C1 O3 Cd1 124.8(7) . 1_566 ?
C2 O4 Ru1 117.8(6) . . ?
C2 O4 Cs1 108.0(6) . 2_656 ?
Ru1 O4 Cs1 100.4(2) . 2_656 ?
C2 O5 Ru1 119.2(6) . 2_767 ?
C2 O6 Ru3 136.2(7) . 1_556 ?
C2 O6 Cs2 131.0(6) . 1_556 ?
Ru3 O6 Cs2 90.9(2) 1_556 1_556 ?
C3 O7 Ru2 119.6(6) . . ?
C3 O8 Ru1 134.0(6) . . ?
C3 O9 Ru2 119.3(6) . 2_656 ?
C3 O9 Cs1 132.1(6) . 2_656 ?
Ru2 O9 Cs1 95.5(2) 2_656 2_656 ?
C4 O10 Ru2 120.2(7) . . ?
C4 O11 Ru2 119.9(6) . 2_656 ?
C4 O12 Cd1 125.2(7) . 2_656 ?
C5 O13 Ru3 119.0(6) . . ?
C5 O14 Ru3 120.4(6) . 2_655 ?
C5 O15 Ru2 122.5(6) . . ?
C6 O16 Ru3 120.0(7) . . ?
C6 O17 Ru3 120.1(7) . 2_655 ?
C6 O18 Cd1 115.7(7) . . ?
C6 O18 Cs1 122.0(6) . 1_655 ?
Cd1 O18 Cs1 103.6(3) . 1_655 ?
Cd1 O19 H19A 109.2 . . ?
Cd1 O19 H19B 109.4 . . ?
H19A O19 H19B 109.5 . . ?
Cd1 O20 H20A 109.2 . . ?
Cd1 O20 H20B 109.3 . . ?
H20A O20 H20B 109.6 . . ?
Cd1 O21 Cs1 93.3(3) . 1_655 ?
Cd1 O21 H21C 109.0 . . ?
Cs1 O21 H21C 87.4 1_655 . ?
Cd1 O21 H21B 109.3 . . ?
Cs1 O21 H21B 144.3 1_655 . ?
H21C O21 H21B 109.6 . . ?
Cd2 O22 H22A 110.6 . . ?
Cd2 O22 H22B 110.6 . . ?
H22A O22 H22B 108.8 . . ?
Cd2 O23 H23B 109.4 . . ?
Cd2 O23 H23C 109.2 . . ?
H23B O23 H23C 109.5 . . ?
Cd2 O24 Cs2 108.9(4) . 2_666 ?
Cd2 O24 H24A 109.2 . . ?
Cs2 O24 H24A 3.7 2_666 . ?
Cd2 O24 H24C 109.3 . . ?
Cs2 O24 H24C 112.8 2_666 . ?
H24A O24 H24C 109.5 . . ?
Cs2 O25 H25A 20.0 2_766 . ?
Cs2 O25 H25B 97.5 2_766 . ?
H25A O25 H25B 109.5 . . ?
H26B O26 H26C 109.5 . . ?
H27B O27 H27C 109.8 . . ?
H28D O28 H28A 109.8 . . ?
Cs1 O29 H29A 150.1 2 . ?
Cs1 O29 H29C 62.6 2 . ?
H29A O29 H29C 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 O2 2.032(7) 2_767 ?
Ru1 O1 2.033(7) . ?
Ru1 O5 2.033(7) 2_767 ?
Ru1 O4 2.035(6) . ?
Ru1 O8 2.241(7) . ?
Ru1 Ru1 2.2608(16) 2_767 ?
Ru1 Cs1 4.3763(14) 2_656 ?
Ru2 O7 2.007(7) . ?
Ru2 O10 2.012(7) . ?
Ru2 O11 2.015(7) 2_656 ?
Ru2 O9 2.028(6) 2_656 ?
Ru2 Ru2 2.2544(16) 2_656 ?
Ru2 O15 2.293(7) . ?
Ru3 O14 1.999(7) 2_655 ?
Ru3 O13 2.025(7) . ?
Ru3 O16 2.026(8) . ?
Ru3 O17 2.026(8) 2_655 ?
Ru3 O6 2.245(7) 1_554 ?
Ru3 Ru3 2.2635(15) 2_655 ?
Cd1 O18 2.205(8) . ?
Cd1 O3 2.262(7) 1_544 ?
Cd1 O12 2.270(7) 2_656 ?
Cd1 O19 2.298(8) . ?
Cd1 O20 2.308(8) . ?
Cd1 O21 2.381(7) . ?
Cd1 Cs1 4.1751(12) 1_655 ?
Cd2 O23 2.272(8) . ?
Cd2 O23 2.272(8) 2_666 ?
Cd2 O22 2.290(10) . ?
Cd2 O22 2.290(10) 2_666 ?
Cd2 O24 2.289(9) . ?
Cd2 O24 2.289(9) 2_666 ?
Cs1 O18 3.063(8) 1_455 ?
Cs1 O29 3.151(13) 2 ?
Cs1 O9 3.158(7) 2_656 ?
Cs1 O2 3.272(7) 1_444 ?
Cs1 O21 3.295(8) 1_455 ?
Cs1 O4 3.523(7) 2_656 ?
Cs1 C1 3.800(10) 1_444 ?
Cs1 C6 3.885(10) 1_455 ?
Cs1 Cs1 4.9611(19) 2 ?
Cs1 H29C 2.861(13) 2 ?
Cs2 O25 2.952(11) 2_766 ?
Cs2 O24 3.406(11) 2_666 ?
Cs2 O6 3.687(7) 1_554 ?
Cs2 Cs2 4.563(3) 2_766 ?
Cs2 H25A 3.3880 . ?
Cs2 H25B 3.3903 . ?
Cs2 H27B 2.6980 . ?
Cs2 H24A 2.558(11) 2_666 ?
Cs2 H25A 2.173(11) 2_766 ?
C1 O3 1.266(12) . ?
C1 O2 1.277(12) . ?
C1 O1 1.327(11) . ?
C2 O6 1.272(12) . ?
C2 O4 1.282(12) . ?
C2 O5 1.315(12) . ?
C3 O8 1.282(11) . ?
C3 O9 1.295(11) . ?
C3 O7 1.304(11) . ?
C4 O12 1.254(12) . ?
C4 O11 1.292(12) . ?
C4 O10 1.306(12) . ?
C5 O15 1.274(12) . ?
C5 O13 1.294(11) . ?
C5 O14 1.300(12) . ?
C6 O18 1.265(13) . ?
C6 O16 1.295(12) . ?
C6 O17 1.318(13) . ?
O19 H19A 0.8501 . ?
O19 H19B 0.8499 . ?
O20 H20A 0.8500 . ?
O20 H20B 0.8502 . ?
O21 H21C 0.8501 . ?
O21 H21B 0.8499 . ?
O22 H22A 0.8500 . ?
O22 H22B 0.8500 . ?
O23 H23B 0.8500 . ?
O23 H23C 0.8499 . ?
O24 H24A 0.8502 . ?
O24 H24C 0.8500 . ?
O25 H25A 0.8501 . ?
O25 H25B 0.8499 . ?
O26 H26B 0.8499 . ?
O26 H26C 0.8502 . ?
O27 H27B 0.8501 . ?
O27 H27C 0.8498 . ?
O28 H28D 0.8501 . ?
O28 H28A 0.9601 . ?
O29 H29A 0.8500 . ?
O29 H29C 0.8500 . ?
