# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xb0334_0m
_database_code_depnum_ccdc_archive 'CCDC 1897273'
loop_
_audit_author_name
_audit_author_address
'Bin Liu' 'Northwest University'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H11 O18 P4 Ru2, 2(H2 O)'
_chemical_formula_sum            'H15 O20 P4 Ru2'
_chemical_formula_weight         661.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4047(14)
_cell_length_b                   7.6292(16)
_cell_length_c                   7.6771(15)
_cell_angle_alpha                94.658(3)
_cell_angle_beta                 98.754(3)
_cell_angle_gamma                112.864(3)
_cell_volume                     390.25(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2247
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      26.69

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.813
_exptl_crystal_F_000             323
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.455
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2211
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.933
_diffrn_reflns_theta_max         26.845
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             1592
_reflns_number_gt                1353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0117P)²+1.6924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1592
_refine_ls_number_parameters     147
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.34945(6) 0.99579(6) 0.92359(5) 0.01148(11) Uani 1 1 d . . . . .
P1 P 0.51040(18) 0.75777(17) 0.69805(15) 0.0125(3) Uani 1 1 d . . . . .
P2 P 0.28546(18) 0.66199(18) 1.13531(16) 0.0153(3) Uani 1 1 d . . . . .
O1 O 0.3319(5) 0.8056(5) 0.7181(4) 0.0161(7) Uani 1 1 d . . . . .
O2 O 0.6581(5) 0.8115(5) 0.8780(4) 0.0144(7) Uani 1 1 d . . . . .
O3 O 0.6338(5) 0.8838(5) 0.5717(4) 0.0203(8) Uani 1 1 d D . . . .
O4 O 0.4389(5) 0.5465(5) 0.6263(4) 0.0164(7) Uani 1 1 d . . . . .
O5 O 0.1845(5) 0.7773(5) 1.0412(4) 0.0165(7) Uani 1 1 d . . . . .
O6 O 0.5063(5) 0.7900(5) 1.2131(4) 0.0168(7) Uani 1 1 d . . . . .
O7 O 0.1831(6) 0.5743(6) 1.2854(5) 0.0251(8) Uani 1 1 d D . . . .
O8 O 0.2700(6) 0.4945(5) 0.9986(5) 0.0237(8) Uani 1 1 d D . . . .
O9 O 0.0540(5) 0.9823(6) 0.7693(5) 0.0250(9) Uani 1 1 d D . . . .
O10 O 0.9581(6) 0.7165(6) 0.4112(5) 0.0270(9) Uani 1 1 d D . . . .
H3 H 0.584(10) 0.840(10) 0.464(4) 0.06(2) Uiso 1 1 d D . . . .
H7 H 0.111(6) 0.625(6) 1.322(6) 0.005(12) Uiso 1 1 d D . . . .
H8 H 0.285(12) 0.408(9) 1.052(10) 0.08(3) Uiso 1 1 d D . . . .
H9A H 0.056(9) 1.078(6) 0.720(8) 0.038(19) Uiso 1 1 d D . . . .
H10A H 0.849(4) 0.636(6) 0.417(6) 0.010(13) Uiso 1 1 d D . . . .
H9B H -0.046(6) 0.939(8) 0.815(7) 0.029(17) Uiso 1 1 d D . . . .
H10B H 0.992(9) 0.765(9) 0.517(4) 0.04(2) Uiso 1 1 d D . . . .
H4 H 0.500000 0.500000 0.500000 0.07(3) Uiso 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 2.007(3) . ?
Ru1 O5 2.021(3) . ?
Ru1 O6 2.044(3) 2_677 ?
Ru1 O2 2.052(3) 2_677 ?
Ru1 O9 2.284(4) . ?
Ru1 Ru1 2.3305(9) 2_677 ?
P1 O4 1.512(3) . ?
P1 O1 1.527(3) . ?
P1 O2 1.541(3) . ?
P1 O3 1.562(3) . ?
P2 O5 1.518(3) . ?
P2 O7 1.532(4) . ?
P2 O6 1.533(3) . ?
P2 O8 1.543(4) . ?
O3 H3 0.84(2) . ?
O4 H4 1.214(3) . ?
O7 H7 0.838(19) . ?
O8 H8 0.84(2) . ?
O9 H9A 0.85(2) . ?
O9 H9B 0.83(2) . ?
O10 H10A 0.814(19) . ?
O10 H10B 0.82(2) . ?

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 O5 90.03(14) . . ?
O1 Ru1 O6 87.88(14) . 2_677 ?
O5 Ru1 O6 174.81(13) . 2_677 ?
O1 Ru1 O2 174.64(13) . 2_677 ?
O5 Ru1 O2 89.41(13) . 2_677 ?
O6 Ru1 O2 92.23(13) 2_677 2_677 ?
O1 Ru1 O9 85.47(14) . . ?
O5 Ru1 O9 87.07(14) . . ?
O6 Ru1 O9 88.03(14) 2_677 . ?
O2 Ru1 O9 89.18(14) 2_677 . ?
O1 Ru1 Ru1 93.29(9) . 2_677 ?
O5 Ru1 Ru1 92.79(9) . 2_677 ?
O6 Ru1 Ru1 92.07(9) 2_677 2_677 ?
O2 Ru1 Ru1 92.05(9) 2_677 2_677 ?
O9 Ru1 Ru1 178.75(11) . 2_677 ?
O4 P1 O1 109.97(19) . . ?
O4 P1 O2 110.83(18) . . ?
O1 P1 O2 110.44(18) . . ?
O4 P1 O3 110.18(19) . . ?
O1 P1 O3 110.7(2) . . ?
O2 P1 O3 104.63(19) . . ?
O5 P2 O7 111.8(2) . . ?
O5 P2 O6 110.30(18) . . ?
O7 P2 O6 109.1(2) . . ?
O5 P2 O8 108.5(2) . . ?
O7 P2 O8 107.6(2) . . ?
O6 P2 O8 109.5(2) . . ?
P1 O1 Ru1 120.96(18) . . ?
P1 O2 Ru1 119.81(18) . 2_677 ?
P1 O3 H3 113(5) . . ?
P1 O4 H4 119.1(2) . . ?
P2 O5 Ru1 118.57(19) . . ?
P2 O6 Ru1 117.35(18) . 2_677 ?
P2 O7 H7 115(3) . . ?
P2 O8 H8 110(6) . . ?
Ru1 O9 H9A 118(4) . . ?
Ru1 O9 H9B 118(4) . . ?
H9A O9 H9B 110(6) . . ?
H10A O10 H10B 97(5) . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.140

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xb1008_0m
_database_code_depnum_ccdc_archive 'CCDC 1897278'
loop_
_audit_author_name
_audit_author_address
'Bin Liu' 'Northwest University'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu H14 O22 P4 Ru2, 2(H2 O), 2(K)'
_chemical_formula_sum            'Cu H18 K2 O24 P4 Ru2'
_chemical_formula_weight         869.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7337(12)
_cell_length_b                   8.4478(13)
_cell_length_c                   9.1576(14)
_cell_angle_alpha                87.824(2)
_cell_angle_beta                 76.102(2)
_cell_angle_gamma                64.533(2)
_cell_volume                     522.89(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2500
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      27.15

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.763
_exptl_crystal_F_000             425
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    3.250
_shelx_estimated_absorpt_T_min   0.442
_shelx_estimated_absorpt_T_max   0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2956
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.297
_diffrn_reflns_theta_max         27.157
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2153
_reflns_number_gt                2079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+0.8101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2153
_refine_ls_number_parameters     156
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.39793(4) 0.07444(3) 0.91921(3) 0.01160(14) Uani 1 1 d . . . . .
Cu1 Cu 1.000000 0.000000 0.500000 0.01682(18) Uani 1 2 d S . P . .
K1 K 1.17253(15) -0.31375(15) 0.83626(13) 0.0415(3) Uani 1 1 d . . . . .
P1 P 0.78591(13) 0.11767(12) 0.84467(9) 0.0136(2) Uani 1 1 d . . . . .
P2 P 0.30558(14) 0.30638(12) 1.20566(10) 0.0167(2) Uani 1 1 d . . . . .
O1 O 0.7901(4) 0.0261(3) 0.9963(3) 0.0165(5) Uani 1 1 d . . . . .
O2 O 0.5724(4) 0.1837(3) 0.8225(3) 0.0173(5) Uani 1 1 d . . . . .
O3 O 0.8283(4) 0.2757(3) 0.8564(3) 0.0196(5) Uani 1 1 d . . . . .
O4 O 0.9358(4) -0.0173(3) 0.7179(3) 0.0198(5) Uani 1 1 d . . . . .
O5 O 0.2346(4) 0.2822(3) 1.0666(3) 0.0200(5) Uani 1 1 d . . . . .
O6 O 0.4522(4) 0.1238(3) 1.2407(3) 0.0197(5) Uani 1 1 d . . . . .
O7 O 0.1345(5) 0.4000(4) 1.3359(3) 0.0320(7) Uani 1 1 d . . . . .
O8 O 0.4333(4) 0.4108(4) 1.1600(3) 0.0243(6) Uani 1 1 d D . . . .
O9 O 0.2102(4) 0.2042(4) 0.7553(3) 0.0243(6) Uani 1 1 d . . . . .
H9B H 0.090947 0.224250 0.795721 0.036 Uiso 1 1 d R U . . .
H9C H 0.216377 0.300580 0.733361 0.036 Uiso 1 1 d R U . . .
O10 O 1.0814(5) -0.2662(4) 0.4823(3) 0.0324(7) Uani 1 1 d . . . . .
H10A H 0.981928 -0.283395 0.478673 0.049 Uiso 1 1 d R U . . .
H10B H 1.172418 -0.312495 0.402273 0.049 Uiso 1 1 d R U . . .
O11 O 1.3193(5) -0.0555(5) 0.5025(3) 0.0397(8) Uani 1 1 d . . . . .
H11A H 1.326112 0.041493 0.509995 0.060 Uiso 1 1 d R U . . .
H11B H 1.349842 -0.114037 0.577425 0.060 Uiso 1 1 d R U . . .
O12 O 1.3560(6) -0.5826(5) 0.6002(5) 0.0533(10) Uani 1 1 d . . . . .
H12A H 1.443606 -0.672477 0.627456 0.080 Uiso 1 1 d R U . . .
H12B H 1.409926 -0.546647 0.522466 0.080 Uiso 1 1 d R U . . .
H1 H 0.363(8) 0.518(3) 1.152(7) 0.056(18) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.972(3) . ?
Ru1 O1 1.976(3) 2_657 ?
Ru1 O5 1.988(3) . ?
Ru1 O6 1.998(3) 2_657 ?
Ru1 O9 2.262(3) . ?
Ru1 Ru1 2.3531(5) 2_657 ?
Ru1 K1 4.0611(12) 2_657 ?
Cu1 O4 1.953(2) . ?
Cu1 O4 1.953(2) 2_756 ?
Cu1 O10 2.059(3) . ?
Cu1 O10 2.059(3) 2_756 ?
Cu1 O11 2.312(3) . ?
Cu1 O11 2.312(3) 2_756 ?
K1 O4 2.757(3) . ?
K1 O8 2.805(3) 2_757 ?
K1 O12 2.824(4) . ?
K1 O3 2.843(3) 2_757 ?
K1 O5 2.954(3) 2_657 ?
K1 O1 3.073(3) 2_757 ?
K1 O1 3.174(3) . ?
K1 P1 3.5583(14) 2_757 ?
K1 P2 3.7821(15) 2_657 ?
P1 O3 1.518(3) . ?
P1 O4 1.519(3) . ?
P1 O2 1.562(3) . ?
P1 O1 1.564(3) . ?
P2 O7 1.488(3) . ?
P2 O6 1.549(3) . ?
P2 O5 1.554(3) . ?
P2 O8 1.566(3) . ?
O8 H1 0.84(2) . ?
O9 H9B 0.8500 . ?
O9 H9C 0.8500 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
O11 H11A 0.8501 . ?
O11 H11B 0.8500 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8500 . ?

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 175.21(9) . 2_657 ?
O2 Ru1 O5 90.99(11) . . ?
O1 Ru1 O5 89.18(11) 2_657 . ?
O2 Ru1 O6 88.73(11) . 2_657 ?
O1 Ru1 O6 90.70(11) 2_657 2_657 ?
O5 Ru1 O6 175.19(10) . 2_657 ?
O2 Ru1 O9 87.76(10) . . ?
O1 Ru1 O9 87.45(10) 2_657 . ?
O5 Ru1 O9 90.24(11) . . ?
O6 Ru1 O9 84.94(11) 2_657 . ?
O2 Ru1 Ru1 92.55(7) . 2_657 ?
O1 Ru1 Ru1 92.23(7) 2_657 2_657 ?
O5 Ru1 Ru1 92.85(8) . 2_657 ?
O6 Ru1 Ru1 91.96(8) 2_657 2_657 ?
O9 Ru1 Ru1 176.88(8) . 2_657 ?
O2 Ru1 K1 128.37(8) . 2_657 ?
O1 Ru1 K1 49.96(8) 2_657 2_657 ?
O5 Ru1 K1 43.48(8) . 2_657 ?
O6 Ru1 K1 134.36(8) 2_657 2_657 ?
O9 Ru1 K1 72.87(7) . 2_657 ?
Ru1 Ru1 K1 109.23(2) 2_657 2_657 ?
O4 Cu1 O4 180.0 . 2_756 ?
O4 Cu1 O10 85.96(11) . . ?
O4 Cu1 O10 94.04(11) 2_756 . ?
O4 Cu1 O10 94.04(11) . 2_756 ?
O4 Cu1 O10 85.96(11) 2_756 2_756 ?
O10 Cu1 O10 180.0 . 2_756 ?
O4 Cu1 O11 90.26(11) . . ?
O4 Cu1 O11 89.74(11) 2_756 . ?
O10 Cu1 O11 90.01(13) . . ?
O10 Cu1 O11 89.99(13) 2_756 . ?
O4 Cu1 O11 89.74(11) . 2_756 ?
O4 Cu1 O11 90.26(11) 2_756 2_756 ?
O10 Cu1 O11 89.99(13) . 2_756 ?
O10 Cu1 O11 90.01(13) 2_756 2_756 ?
O11 Cu1 O11 180.0 . 2_756 ?
O4 K1 O8 125.72(9) . 2_757 ?
O4 K1 O12 106.09(10) . . ?
O8 K1 O12 81.80(11) 2_757 . ?
O4 K1 O3 116.31(8) . 2_757 ?
O8 K1 O3 73.90(8) 2_757 2_757 ?
O12 K1 O3 137.60(11) . 2_757 ?
O4 K1 O5 73.10(8) . 2_657 ?
O8 K1 O5 158.88(9) 2_757 2_657 ?
O12 K1 O5 103.30(11) . 2_657 ?
O3 K1 O5 89.44(8) 2_757 2_657 ?
O4 K1 O1 79.18(8) . 2_757 ?
O8 K1 O1 68.87(8) 2_757 2_757 ?
O12 K1 O1 145.89(11) . 2_757 ?
O3 K1 O1 50.13(7) 2_757 2_757 ?
O5 K1 O1 110.35(8) 2_657 2_757 ?
O4 K1 O1 49.20(7) . . ?
O8 K1 O1 128.23(8) 2_757 . ?
O12 K1 O1 147.66(10) . . ?
O3 K1 O1 70.77(7) 2_757 . ?
O5 K1 O1 53.88(7) 2_657 . ?
O1 K1 O1 59.50(8) 2_757 . ?
O4 K1 P1 100.11(6) . 2_757 ?
O8 K1 P1 67.41(6) 2_757 2_757 ?
O12 K1 P1 147.62(10) . 2_757 ?
O3 K1 P1 24.31(5) 2_757 2_757 ?
O5 K1 P1 102.26(6) 2_657 2_757 ?
O1 K1 P1 25.98(5) 2_757 2_757 ?
O1 K1 P1 64.71(5) . 2_757 ?
O4 K1 P2 65.03(6) . 2_657 ?
O8 K1 P2 165.10(7) 2_757 2_657 ?
O12 K1 P2 85.12(9) . 2_657 ?
O3 K1 P2 112.10(6) 2_757 2_657 ?
O5 K1 P2 22.70(5) 2_657 2_657 ?
O1 K1 P2 125.71(6) 2_757 2_657 ?
O1 K1 P2 66.21(5) . 2_657 ?
P1 K1 P2 123.73(4) 2_757 2_657 ?
O4 K1 Ru1 65.39(6) . 2_657 ?
O8 K1 Ru1 144.63(7) 2_757 2_657 ?
O12 K1 Ru1 130.56(9) . 2_657 ?
O3 K1 Ru1 71.72(6) 2_757 2_657 ?
O5 K1 Ru1 27.58(5) 2_657 2_657 ?
O1 K1 Ru1 82.78(5) 2_757 2_657 ?
O1 K1 Ru1 28.47(5) . 2_657 ?
P1 K1 Ru1 77.80(3) 2_757 2_657 ?
P2 K1 Ru1 46.15(2) 2_657 2_657 ?
O3 P1 O4 112.60(15) . . ?
O3 P1 O2 108.56(14) . . ?
O4 P1 O2 110.71(15) . . ?
O3 P1 O1 109.35(15) . . ?
O4 P1 O1 108.20(14) . . ?
O2 P1 O1 107.29(14) . . ?
O3 P1 K1 50.43(11) . 2_757 ?
O4 P1 K1 133.40(11) . 2_757 ?
O2 P1 K1 115.86(10) . 2_757 ?
O1 P1 K1 59.41(10) . 2_757 ?
O7 P2 O6 113.30(17) . . ?
O7 P2 O5 110.90(17) . . ?
O6 P2 O5 108.59(14) . . ?
O7 P2 O8 110.91(17) . . ?
O6 P2 O8 104.40(15) . . ?
O5 P2 O8 108.45(16) . . ?
O7 P2 K1 66.48(14) . 2_657 ?
O6 P2 K1 113.05(11) . 2_657 ?
O5 P2 K1 47.18(10) . 2_657 ?
O8 P2 K1 140.13(11) . 2_657 ?
P1 O1 Ru1 121.40(14) . 2_657 ?
P1 O1 K1 94.61(11) . 2_757 ?
Ru1 O1 K1 123.84(11) 2_657 2_757 ?
P1 O1 K1 91.45(11) . . ?
Ru1 O1 K1 101.57(10) 2_657 . ?
K1 O1 K1 120.50(8) 2_757 . ?
P1 O2 Ru1 121.42(14) . . ?
P1 O3 K1 105.26(13) . 2_757 ?
P1 O4 Cu1 130.86(16) . . ?
P1 O4 K1 109.93(13) . . ?
Cu1 O4 K1 118.77(11) . . ?
P2 O5 Ru1 120.62(15) . . ?
P2 O5 K1 110.12(13) . 2_657 ?
Ru1 O5 K1 108.94(11) . 2_657 ?
P2 O6 Ru1 121.10(15) . 2_657 ?
P2 O8 K1 129.56(15) . 2_757 ?
P2 O8 H1 112(4) . . ?
K1 O8 H1 117(4) 2_757 . ?
Ru1 O9 H9B 109.3 . . ?
Ru1 O9 H9C 109.3 . . ?
H9B O9 H9C 109.5 . . ?
Cu1 O10 H10A 109.4 . . ?
Cu1 O10 H10B 109.4 . . ?
H10A O10 H10B 109.5 . . ?
Cu1 O11 H11A 109.2 . . ?
Cu1 O11 H11B 109.5 . . ?
H11A O11 H11B 109.5 . . ?
K1 O12 H12A 109.3 . . ?
K1 O12 H12B 109.4 . . ?
H12A O12 H12B 109.5 . . ?

_refine_diff_density_max         0.966
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.144

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xb0792_0m
_database_code_depnum_ccdc_archive 'CCDC 1897275'
loop_
_audit_author_name
_audit_author_address
'Bin Liu' 'Northwest University'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu H14 O22 P4 Ru2, 2(H2 O), 2(Rb)'
_chemical_formula_sum            'Cu H18 O24 P4 Rb2 Ru2'
_chemical_formula_weight         962.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.858(2)
_cell_length_b                   8.425(2)
_cell_length_c                   9.230(3)
_cell_angle_alpha                86.978(6)
_cell_angle_beta                 75.656(5)
_cell_angle_gamma                64.585(5)
_cell_volume                     533.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3155
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      22.8

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.995
_exptl_crystal_F_000             461
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    7.325
_shelx_estimated_absorpt_T_min   0.217
_shelx_estimated_absorpt_T_max   0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3127
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.282
_diffrn_reflns_theta_max         27.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2249
_reflns_number_gt                1584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+0.3986P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2249
_refine_ls_number_parameters     155
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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 0.39861(10) 0.07552(10) 0.92032(8) 0.0135(2) Uani 1 1 d . . . . .
Cu1 Cu 1.000000 0.000000 0.500000 0.0207(4) Uani 1 2 d S . P . .
Rb1 Rb 1.17986(16) -0.34436(19) 0.83225(14) 0.0515(4) Uani 1 1 d . . . . .
P1 P 0.7832(3) 0.1159(3) 0.8410(3) 0.0157(5) Uani 1 1 d . . . . .
P2 P 0.3088(3) 0.3045(3) 1.2044(3) 0.0184(5) Uani 1 1 d . . . . .
O1 O 0.7857(8) 0.0255(8) 0.9940(7) 0.0186(14) Uani 1 1 d . . . . .
O2 O 0.5704(8) 0.1863(8) 0.8234(7) 0.0167(14) Uani 1 1 d . . . . .
O3 O 0.8276(8) 0.2723(8) 0.8491(7) 0.0208(15) Uani 1 1 d . . . . .
O4 O 0.9269(8) -0.0175(8) 0.7151(7) 0.0190(14) Uani 1 1 d . . . . .
O5 O 0.2403(8) 0.2812(8) 1.0658(7) 0.0207(14) Uani 1 1 d . . . . .
O6 O 0.4565(9) 0.1215(8) 1.2377(7) 0.0195(14) Uani 1 1 d . . . . .
O7 O 0.1410(10) 0.3926(9) 1.3367(8) 0.0293(17) Uani 1 1 d . . . . .
O8 O 0.4312(10) 0.4138(9) 1.1582(8) 0.0271(16) Uani 1 1 d D . . . .
O9 O 0.2085(10) 0.2089(9) 0.7603(8) 0.0355(19) Uani 1 1 d . . . . .
H9B H 0.089300 0.228965 0.800798 0.053 Uiso 1 1 d R U . . .
H9C H 0.214730 0.305295 0.738438 0.053 Uiso 1 1 d R U . . .
O10 O 1.0775(10) -0.2615(9) 0.4836(7) 0.0281(16) Uani 1 1 d . . . . .
H10A H 0.978078 -0.278664 0.480031 0.042 Uiso 1 1 d R U . . .
H10B H 1.168568 -0.307764 0.403631 0.042 Uiso 1 1 d R U . . .
O11 O 1.3219(11) -0.0485(11) 0.5075(8) 0.044(2) Uani 1 1 d . . . . .
H11A H 1.328713 0.048488 0.514931 0.066 Uiso 1 1 d R U . . .
H11B H 1.352442 -0.107042 0.582361 0.066 Uiso 1 1 d R U . . .
O12 O 1.3825(18) -0.6040(14) 0.5549(13) 0.104(4) Uani 1 1 d . . . . .
H12A H 1.296836 -0.604119 0.513980 0.156 Uiso 1 1 d R U . . .
H1 H 0.348(13) 0.515(8) 1.145(15) 0.06(4) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.966(6) 2_657 ?
Ru1 O2 1.972(6) . ?
Ru1 O5 1.981(6) . ?
Ru1 O6 1.997(6) 2_657 ?
Ru1 O9 2.270(7) . ?
Ru1 Ru1 2.3549(15) 2_657 ?
Ru1 Rb1 4.1918(17) 2_657 ?
Cu1 O4 1.941(6) . ?
Cu1 O4 1.941(6) 2_756 ?
Cu1 O10 2.021(7) . ?
Cu1 O10 2.021(7) 2_756 ?
Cu1 O11 2.401(7) 2_756 ?
Cu1 O11 2.401(7) . ?
Cu1 Rb1 4.1843(16) 2_756 ?
Rb1 O8 2.878(7) 2_757 ?
Rb1 O4 2.959(6) . ?
Rb1 O5 3.012(6) 2_657 ?
Rb1 O3 3.015(7) 2_757 ?
Rb1 O12 3.075(11) . ?
Rb1 O1 3.340(6) 2_757 ?
Rb1 O1 3.383(6) . ?
Rb1 O7 3.442(7) 2_657 ?
Rb1 O10 3.471(7) . ?
Rb1 P1 3.796(3) 2_757 ?
Rb1 P2 3.807(3) 2_657 ?
P1 O3 1.511(6) . ?
P1 O4 1.513(6) . ?
P1 O2 1.564(6) . ?
P1 O1 1.570(6) . ?
P2 O7 1.496(7) . ?
P2 O6 1.552(7) . ?
P2 O5 1.557(7) . ?
P2 O8 1.571(7) . ?
O8 H1 0.85(2) . ?
O9 H9B 0.8621 . ?
O9 H9C 0.8454 . ?
O10 H10A 0.8622 . ?
O10 H10B 0.8592 . ?
O11 H11A 0.8493 . ?
O11 H11B 0.8506 . ?
O12 H12A 0.8500 . ?

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 O2 175.4(3) 2_657 . ?
O1 Ru1 O5 89.2(2) 2_657 . ?
O2 Ru1 O5 90.7(3) . . ?
O1 Ru1 O6 90.5(2) 2_657 2_657 ?
O2 Ru1 O6 89.2(2) . 2_657 ?
O5 Ru1 O6 175.2(3) . 2_657 ?
O1 Ru1 O9 87.0(2) 2_657 . ?
O2 Ru1 O9 88.5(2) . . ?
O5 Ru1 O9 89.8(3) . . ?
O6 Ru1 O9 85.4(3) 2_657 . ?
O1 Ru1 Ru1 92.33(18) 2_657 2_657 ?
O2 Ru1 Ru1 92.22(18) . 2_657 ?
O5 Ru1 Ru1 92.78(18) . 2_657 ?
O6 Ru1 Ru1 92.04(19) 2_657 2_657 ?
O9 Ru1 Ru1 177.3(2) . 2_657 ?
O1 Ru1 Rb1 52.69(17) 2_657 2_657 ?
O2 Ru1 Rb1 125.47(18) . 2_657 ?
O5 Ru1 Rb1 41.58(17) . 2_657 ?
O6 Ru1 Rb1 135.86(18) 2_657 2_657 ?
O9 Ru1 Rb1 71.02(19) . 2_657 ?
Ru1 Ru1 Rb1 110.56(5) 2_657 2_657 ?
O4 Cu1 O4 180.0 . 2_756 ?
O4 Cu1 O10 86.0(3) . . ?
O4 Cu1 O10 94.0(3) 2_756 . ?
O4 Cu1 O10 94.0(3) . 2_756 ?
O4 Cu1 O10 86.0(3) 2_756 2_756 ?
O10 Cu1 O10 180.00(11) . 2_756 ?
O4 Cu1 O11 88.5(2) . 2_756 ?
O4 Cu1 O11 91.5(2) 2_756 2_756 ?
O10 Cu1 O11 88.2(3) . 2_756 ?
O10 Cu1 O11 91.8(3) 2_756 2_756 ?
O4 Cu1 O11 91.5(2) . . ?
O4 Cu1 O11 88.5(2) 2_756 . ?
O10 Cu1 O11 91.8(3) . . ?
O10 Cu1 O11 88.2(3) 2_756 . ?
O11 Cu1 O11 180.0 2_756 . ?
O4 Cu1 Rb1 140.42(18) . 2_756 ?
O4 Cu1 Rb1 39.58(18) 2_756 2_756 ?
O10 Cu1 Rb1 124.3(2) . 2_756 ?
O10 Cu1 Rb1 55.7(2) 2_756 2_756 ?
O11 Cu1 Rb1 69.95(18) 2_756 2_756 ?
O11 Cu1 Rb1 110.05(18) . 2_756 ?
O8 Rb1 O4 121.78(18) 2_757 . ?
O8 Rb1 O5 160.6(2) 2_757 2_657 ?
O4 Rb1 O5 69.09(16) . 2_657 ?
O8 Rb1 O3 72.06(18) 2_757 2_757 ?
O4 Rb1 O3 109.78(17) . 2_757 ?
O5 Rb1 O3 89.35(17) 2_657 2_757 ?
O8 Rb1 O12 84.7(3) 2_757 . ?
O4 Rb1 O12 103.2(2) . . ?
O5 Rb1 O12 109.4(3) 2_657 . ?
O3 Rb1 O12 146.2(2) 2_757 . ?
O8 Rb1 O1 65.17(17) 2_757 2_757 ?
O4 Rb1 O1 76.12(16) . 2_757 ?
O5 Rb1 O1 105.99(16) 2_657 2_757 ?
O3 Rb1 O1 46.17(15) 2_757 2_757 ?
O12 Rb1 O1 141.7(3) . 2_757 ?
O8 Rb1 O1 122.69(18) 2_757 . ?
O4 Rb1 O1 46.15(15) . . ?
O5 Rb1 O1 50.97(15) 2_657 . ?
O3 Rb1 O1 67.93(16) 2_757 . ?
O12 Rb1 O1 145.5(2) . . ?
O1 Rb1 O1 57.55(18) 2_757 . ?
O8 Rb1 O7 151.37(18) 2_757 2_657 ?
O4 Rb1 O7 65.73(17) . 2_657 ?
O5 Rb1 O7 45.52(16) 2_657 2_657 ?
O3 Rb1 O7 134.37(15) 2_757 2_657 ?
O12 Rb1 O7 66.8(3) . 2_657 ?
O1 Rb1 O7 138.34(15) 2_757 2_657 ?
O1 Rb1 O7 83.30(15) . 2_657 ?
O8 Rb1 O10 116.02(18) 2_757 . ?
O4 Rb1 O10 48.93(16) . . ?
O5 Rb1 O10 83.33(17) 2_657 . ?
O3 Rb1 O10 158.69(17) 2_757 . ?
O12 Rb1 O10 54.6(2) . . ?
O1 Rb1 O10 117.08(15) 2_757 . ?
O1 Rb1 O10 92.17(15) . . ?
O7 Rb1 O10 44.81(15) 2_657 . ?
O8 Rb1 P1 64.60(15) 2_757 2_757 ?
O4 Rb1 P1 95.49(13) . 2_757 ?
O5 Rb1 P1 99.96(13) 2_657 2_757 ?
O3 Rb1 P1 22.04(12) 2_757 2_757 ?
O12 Rb1 P1 149.2(2) . 2_757 ?
O1 Rb1 P1 24.35(10) 2_757 2_757 ?
O1 Rb1 P1 62.79(11) . 2_757 ?
O7 Rb1 P1 143.99(12) 2_657 2_757 ?
O10 Rb1 P1 140.84(12) . 2_757 ?
O8 Rb1 P2 173.38(15) 2_757 2_657 ?
O4 Rb1 P2 62.36(12) . 2_657 ?
O5 Rb1 P2 22.79(13) 2_657 2_657 ?
O3 Rb1 P2 112.14(12) 2_757 2_657 ?
O12 Rb1 P2 89.3(2) . 2_657 ?
O1 Rb1 P2 121.45(11) 2_757 2_657 ?
O1 Rb1 P2 63.93(11) . 2_657 ?
O7 Rb1 P2 23.11(11) 2_657 2_657 ?
O10 Rb1 P2 62.01(11) . 2_657 ?
P1 Rb1 P2 121.23(6) 2_757 2_657 ?
O8 Rb1 Ru1 140.67(15) 2_757 2_657 ?
O4 Rb1 Ru1 62.16(11) . 2_657 ?
O5 Rb1 Ru1 25.87(12) 2_657 2_657 ?
O3 Rb1 Ru1 70.61(11) 2_757 2_657 ?
O12 Rb1 Ru1 134.3(2) . 2_657 ?
O1 Rb1 Ru1 80.12(10) 2_757 2_657 ?
O1 Rb1 Ru1 27.53(10) . 2_657 ?
O7 Rb1 Ru1 67.96(11) 2_657 2_657 ?
O10 Rb1 Ru1 95.47(11) . 2_657 ?
P1 Rb1 Ru1 76.13(4) 2_757 2_657 ?
P2 Rb1 Ru1 45.12(4) 2_657 2_657 ?
O3 P1 O4 112.3(3) . . ?
O3 P1 O2 107.9(3) . . ?
O4 P1 O2 111.4(4) . . ?
O3 P1 O1 109.1(4) . . ?
O4 P1 O1 109.4(3) . . ?
O2 P1 O1 106.5(3) . . ?
O3 P1 Rb1 48.5(3) . 2_757 ?
O4 P1 Rb1 135.3(3) . 2_757 ?
O2 P1 Rb1 113.0(3) . 2_757 ?
O1 P1 Rb1 61.3(2) . 2_757 ?
O7 P2 O6 112.7(4) . . ?
O7 P2 O5 111.8(4) . . ?
O6 P2 O5 108.4(3) . . ?
O7 P2 O8 111.1(4) . . ?
O6 P2 O8 104.5(4) . . ?
O5 P2 O8 107.9(4) . . ?
O7 P2 Rb1 64.6(3) . 2_657 ?
O6 P2 Rb1 117.5(2) . 2_657 ?
O5 P2 Rb1 48.5(2) . 2_657 ?
O8 P2 Rb1 136.2(3) . 2_657 ?
P1 O1 Ru1 121.3(4) . 2_657 ?
P1 O1 Rb1 94.3(3) . 2_757 ?
Ru1 O1 Rb1 123.9(2) 2_657 2_757 ?
P1 O1 Rb1 92.1(3) . . ?
Ru1 O1 Rb1 99.8(2) 2_657 . ?
Rb1 O1 Rb1 122.45(18) 2_757 . ?
P1 O2 Ru1 121.3(3) . . ?
P1 O3 Rb1 109.5(3) . 2_757 ?
P1 O4 Cu1 132.2(4) . . ?
P1 O4 Rb1 111.3(3) . . ?
Cu1 O4 Rb1 115.7(2) . . ?
P2 O5 Ru1 121.3(4) . . ?
P2 O5 Rb1 108.7(3) . 2_657 ?
Ru1 O5 Rb1 112.5(2) . 2_657 ?
P2 O6 Ru1 121.3(4) . 2_657 ?
P2 O7 Rb1 92.3(3) . 2_657 ?
P2 O8 Rb1 132.3(4) . 2_757 ?
P2 O8 H1 104(9) . . ?
Rb1 O8 H1 123(8) 2_757 . ?
Ru1 O9 H9B 110.7 . . ?
Ru1 O9 H9C 108.9 . . ?
H9B O9 H9C 109.3 . . ?
Cu1 O10 Rb1 95.6(2) . . ?
Cu1 O10 H10A 109.4 . . ?
Rb1 O10 H10A 111.6 . . ?
Cu1 O10 H10B 109.5 . . ?
Rb1 O10 H10B 120.0 . . ?
H10A O10 H10B 109.6 . . ?
Cu1 O11 H11A 111.0 . . ?
Cu1 O11 H11B 110.1 . . ?
H11A O11 H11B 108.4 . . ?
Rb1 O12 H12A 109.0 . . ?

_refine_diff_density_max         1.402
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.240

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xb1139_0m
_database_code_depnum_ccdc_archive 'CCDC 1897276'
loop_
_audit_author_name
_audit_author_address
'Bin Liu' 'Northwest University'
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu H14 O22 P4 Ru2, 2(H2 O), 2(Cs)'
_chemical_formula_sum            'Cs2 H18 Cu O24 P4 Ru2'
_chemical_formula_weight         1057.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.006(4)
_cell_length_b                   8.475(4)
_cell_length_c                   9.314(5)
_cell_angle_alpha                85.061(9)
_cell_angle_beta                 74.589(8)
_cell_angle_gamma                64.129(7)
_cell_volume                     547.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    310
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      18.56

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.205
_exptl_crystal_F_000             497
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    5.996
_shelx_estimated_absorpt_T_min   0.215
_shelx_estimated_absorpt_T_max   0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2705
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             1897
_reflns_number_gt                1289
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+55.9104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1897
_refine_ls_number_parameters     162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2445
_refine_ls_wR_factor_gt          0.2264
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O11 O 1.319(3) -0.041(3) 0.510(2) 0.041(5) Uani 1 1 d . . . . .
Ru1 Ru 0.3992(3) 0.0754(2) 0.9208(2) 0.0128(5) Uani 1 1 d . . . . .
Cu1 Cu 1.000000 0.000000 0.500000 0.0206(10) Uani 1 2 d S . P . .
Cs1 Cs 1.1922(3) -0.3657(3) 0.8314(2) 0.0392(6) Uani 1 1 d . . . . .
P1 P 0.7780(9) 0.1179(8) 0.8360(7) 0.0174(13) Uani 1 1 d . . . . .
P2 P 0.3073(8) 0.3010(8) 1.2000(7) 0.0159(13) Uani 1 1 d . . . . .
O1 O 0.784(2) 0.026(2) 0.9912(17) 0.016(3) Uani 1 1 d . . . . .
O2 O 0.565(2) 0.191(2) 0.8186(18) 0.021(4) Uani 1 1 d . . . . .
O3 O 0.829(2) 0.269(2) 0.8315(18) 0.016(3) Uani 1 1 d . . . . .
O4 O 0.916(3) -0.016(2) 0.7127(19) 0.024(4) Uani 1 1 d . . . . .
O5 O 0.243(2) 0.279(2) 1.0655(18) 0.017(4) Uani 1 1 d . . . . .
O6 O 0.461(2) 0.118(2) 1.2299(19) 0.021(4) Uani 1 1 d . . . . .
O7 O 0.141(3) 0.385(2) 1.3327(19) 0.028(4) Uani 1 1 d . . . . .
O8 O 0.417(2) 0.418(2) 1.154(2) 0.025(4) Uani 1 1 d . . . . .
H1 H 0.339057 0.519935 1.136802 0.037 Uiso 1 1 d R U . . .
O9 O 0.207(3) 0.209(3) 0.765(2) 0.039(5) Uani 1 1 d . . . . .
H9B H 0.087375 0.229260 0.805333 0.058 Uiso 1 1 d R U . . .
H9C H 0.212805 0.305600 0.742974 0.058 Uiso 1 1 d R U . . .
O10 O 1.075(2) -0.256(2) 0.488(2) 0.026(4) Uani 1 1 d . . . . .
H10A H 0.975072 -0.272787 0.484401 0.039 Uiso 1 1 d R U . . .
H10B H 1.165563 -0.301886 0.407991 0.039 Uiso 1 1 d R U . . .
H11A H 1.331012 0.055054 0.516291 0.039 Uiso 1 1 d R U . . .
H11B H 1.354742 -0.100476 0.583721 0.039 Uiso 1 1 d R U . . .
O12 O 1.468(11) -0.577(7) 0.498(6) 0.07(3) Uani 0.54(11) 1 d . . . . .
O12' O 1.363(8) -0.641(6) 0.527(4) 0.05(2) Uani 0.55(11) 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O11 Cu1 2.45(2) . ?
O11 H11A 0.8670 . ?
O11 H11B 0.8539 . ?
Ru1 O6 1.966(16) 2_657 ?
Ru1 O1 1.975(15) 2_657 ?
Ru1 O2 1.980(16) . ?
Ru1 O5 1.994(15) . ?
Ru1 O9 2.270(18) . ?
Ru1 Ru1 2.357(4) 2_657 ?
Ru1 Cs1 4.336(3) 2_657 ?
Ru1 Cs1 4.368(3) 1_465 ?
Cu1 O4 1.928(17) 2_756 ?
Cu1 O4 1.928(17) . ?
Cu1 O10 1.985(17) 2_756 ?
Cu1 O10 1.985(17) . ?
Cu1 Cs1 4.268(2) 2_756 ?
Cs1 O8 3.002(16) 2_757 ?
Cs1 O5 3.112(16) 2_657 ?
Cs1 O4 3.149(17) . ?
Cs1 O3 3.257(16) 2_757 ?
Cs1 O12 3.40(5) . ?
Cs1 O12' 3.41(4) . ?
Cs1 O12 3.42(7) 2_846 ?
Cs1 O7 3.475(19) 2_657 ?
Cs1 O5 3.502(16) 1_645 ?
Cs1 O10 3.508(18) . ?
Cs1 O1 3.539(16) 2_757 ?
Cs1 O1 3.566(15) . ?
Cs1 H9C 2.90(2) 1_645 ?
P1 O3 1.496(16) . ?
P1 O4 1.510(18) . ?
P1 O1 1.584(17) . ?
P1 O2 1.591(18) . ?
P2 O7 1.502(18) . ?
P2 O5 1.530(16) . ?
P2 O8 1.555(18) . ?
P2 O6 1.563(17) . ?
O8 H1 0.8500 . ?
O9 H9B 0.8720 . ?
O9 H9C 0.8445 . ?
O10 H10A 0.8790 . ?
O10 H10B 0.8675 . ?
O12 O12' 1.15(7) . ?
O12 O12 1.61(15) 2_846 ?

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
Cu1 O11 H11A 115.5 . . ?
Cu1 O11 H11B 113.0 . . ?
H11A O11 H11B 105.3 . . ?
O6 Ru1 O1 89.8(7) 2_657 2_657 ?
O6 Ru1 O2 90.1(7) 2_657 . ?
O1 Ru1 O2 173.9(7) 2_657 . ?
O6 Ru1 O5 175.9(6) 2_657 . ?
O1 Ru1 O5 89.3(7) 2_657 . ?
O2 Ru1 O5 90.5(7) . . ?
O6 Ru1 O9 85.9(7) 2_657 . ?
O1 Ru1 O9 85.3(7) 2_657 . ?
O2 Ru1 O9 88.6(7) . . ?
O5 Ru1 O9 90.0(7) . . ?
O6 Ru1 Ru1 92.0(5) 2_657 2_657 ?
O1 Ru1 Ru1 93.3(5) 2_657 2_657 ?
O2 Ru1 Ru1 92.8(5) . 2_657 ?
O5 Ru1 Ru1 92.1(5) . 2_657 ?
O9 Ru1 Ru1 177.5(6) . 2_657 ?
O6 Ru1 Cs1 136.3(5) 2_657 2_657 ?
O1 Ru1 Cs1 54.3(5) 2_657 2_657 ?
O2 Ru1 Cs1 122.9(5) . 2_657 ?
O5 Ru1 Cs1 40.8(4) . 2_657 ?
O9 Ru1 Cs1 68.9(6) . 2_657 ?
Ru1 Ru1 Cs1 111.94(11) 2_657 2_657 ?
O6 Ru1 Cs1 125.8(5) 2_657 1_465 ?
O1 Ru1 Cs1 120.5(5) 2_657 1_465 ?
O2 Ru1 Cs1 55.3(5) . 1_465 ?
O5 Ru1 Cs1 51.7(5) . 1_465 ?
O9 Ru1 Cs1 56.8(5) . 1_465 ?
Ru1 Ru1 Cs1 125.74(11) 2_657 1_465 ?
Cs1 Ru1 Cs1 68.93(5) 2_657 1_465 ?
O4 Cu1 O4 180.0 2_756 . ?
O4 Cu1 O10 86.6(7) 2_756 2_756 ?
O4 Cu1 O10 93.4(7) . 2_756 ?
O4 Cu1 O10 93.4(7) 2_756 . ?
O4 Cu1 O10 86.6(7) . . ?
O10 Cu1 O10 180.0 2_756 . ?
O4 Cu1 O11 86.9(7) 2_756 . ?
O4 Cu1 O11 93.1(7) . . ?
O10 Cu1 O11 86.2(7) 2_756 . ?
O10 Cu1 O11 93.8(7) . . ?
O4 Cu1 Cs1 43.1(5) 2_756 2_756 ?
O4 Cu1 Cs1 136.9(5) . 2_756 ?
O10 Cu1 Cs1 54.5(5) 2_756 2_756 ?
O10 Cu1 Cs1 125.5(5) . 2_756 ?
O11 Cu1 Cs1 110.2(4) . 2_756 ?
O8 Cs1 O5 159.8(4) 2_757 2_657 ?
O8 Cs1 O4 120.6(5) 2_757 . ?
O5 Cs1 O4 64.5(4) 2_657 . ?
O8 Cs1 O3 71.1(4) 2_757 2_757 ?
O5 Cs1 O3 88.7(4) 2_657 2_757 ?
O4 Cs1 O3 105.5(4) . 2_757 ?
O8 Cs1 O12 78.7(14) 2_757 . ?
O5 Cs1 O12 121.0(14) 2_657 . ?
O4 Cs1 O12 98.7(9) . . ?
O3 Cs1 O12 148.0(12) 2_757 . ?
O8 Cs1 O12' 94.1(11) 2_757 . ?
O5 Cs1 O12' 104.3(11) 2_657 . ?
O4 Cs1 O12' 101.0(7) . . ?
O3 Cs1 O12' 153.5(7) 2_757 . ?
O12 Cs1 O12' 19.4(11) . . ?
O8 Cs1 O12 62.1(12) 2_757 2_846 ?
O5 Cs1 O12 137.6(12) 2_657 2_846 ?
O4 Cs1 O12 89.0(10) . 2_846 ?
O3 Cs1 O12 131.7(13) 2_757 2_846 ?
O12 Cs1 O12 27(3) . 2_846 ?
O12' Cs1 O12 46(2) . 2_846 ?
O8 Cs1 O7 155.6(4) 2_757 2_657 ?
O5 Cs1 O7 44.5(4) 2_657 2_657 ?
O4 Cs1 O7 62.2(4) . 2_657 ?
O3 Cs1 O7 133.1(4) 2_757 2_657 ?
O12 Cs1 O7 76.9(14) . 2_657 ?
O12' Cs1 O7 62.5(10) . 2_657 ?
O12 Cs1 O7 94.6(13) 2_846 2_657 ?
O8 Cs1 O5 87.8(4) 2_757 1_645 ?
O5 Cs1 O5 83.9(4) 2_657 1_645 ?
O4 Cs1 O5 148.2(4) . 1_645 ?
O3 Cs1 O5 68.1(4) 2_757 1_645 ?
O12 Cs1 O5 101.1(10) . 1_645 ?
O12' Cs1 O5 90.1(9) . 1_645 ?
O12 Cs1 O5 119.2(9) 2_846 1_645 ?
O7 Cs1 O5 98.4(4) 2_657 1_645 ?
O8 Cs1 O10 117.7(5) 2_757 . ?
O5 Cs1 O10 80.7(4) 2_657 . ?
O4 Cs1 O10 47.2(4) . . ?
O3 Cs1 O10 152.5(4) 2_757 . ?
O12 Cs1 O10 54.3(10) . . ?
O12' Cs1 O10 53.8(7) . . ?
O12 Cs1 O10 57.6(11) 2_846 . ?
O7 Cs1 O10 43.8(4) 2_657 . ?
O5 Cs1 O10 134.7(4) 1_645 . ?
O8 Cs1 O1 63.2(4) 2_757 2_757 ?
O5 Cs1 O1 102.6(4) 2_657 2_757 ?
O4 Cs1 O1 74.9(4) . 2_757 ?
O3 Cs1 O1 43.5(4) 2_757 2_757 ?
O12 Cs1 O1 128.3(14) . 2_757 ?
O12' Cs1 O1 147.6(12) . 2_757 ?
O12 Cs1 O1 101.2(12) 2_846 2_757 ?
O7 Cs1 O1 133.9(4) 2_657 2_757 ?
O5 Cs1 O1 110.5(4) 1_645 2_757 ?
O10 Cs1 O1 114.4(4) . 2_757 ?
O8 Cs1 O1 119.3(4) 2_757 . ?
O5 Cs1 O1 48.8(4) 2_657 . ?
O4 Cs1 O1 43.5(4) . . ?
O3 Cs1 O1 65.8(4) 2_757 . ?
O12 Cs1 O1 142.1(9) . . ?
O12' Cs1 O1 139.4(8) . . ?
O12 Cs1 O1 128.7(9) 2_846 . ?
O7 Cs1 O1 80.3(4) 2_657 . ?
O5 Cs1 O1 112.0(4) 1_645 . ?
O10 Cs1 O1 88.5(4) . . ?
O1 Cs1 O1 56.0(4) 2_757 . ?
O8 Cs1 H9C 109.3(5) 2_757 1_645 ?
O5 Cs1 H9C 81.1(5) 2_657 1_645 ?
O4 Cs1 H9C 118.4(5) . 1_645 ?
O3 Cs1 H9C 124.0(5) 2_757 1_645 ?
O12 Cs1 H9C 57.1(14) . 1_645 ?
O12' Cs1 H9C 39.2(12) . 1_645 ?
O12 Cs1 H9C 84.1(12) 2_846 1_645 ?
O7 Cs1 H9C 57.5(5) 2_657 1_645 ?
O5 Cs1 H9C 56.1(5) 1_645 1_645 ?
O10 Cs1 H9C 79.5(5) . 1_645 ?
O1 Cs1 H9C 166.0(5) 2_757 1_645 ?
O1 Cs1 H9C 129.8(5) . 1_645 ?
O3 P1 O4 110.3(10) . . ?
O3 P1 O1 110.5(9) . . ?
O4 P1 O1 109.0(9) . . ?
O3 P1 O2 108.6(9) . . ?
O4 P1 O2 110.4(9) . . ?
O1 P1 O2 107.9(9) . . ?
O3 P1 Cs1 50.3(7) . 2_757 ?
O4 P1 Cs1 137.3(7) . 2_757 ?
O1 P1 Cs1 61.7(6) . 2_757 ?
O2 P1 Cs1 112.1(6) . 2_757 ?
O7 P2 O5 112.2(10) . . ?
O7 P2 O8 109.2(10) . . ?
O5 P2 O8 108.1(10) . . ?
O7 P2 O6 114.0(11) . . ?
O5 P2 O6 107.7(9) . . ?
O8 P2 O6 105.2(10) . . ?
O7 P2 Cs1 63.3(7) . 2_657 ?
O5 P2 Cs1 49.5(6) . 2_657 ?
O8 P2 Cs1 131.8(7) . 2_657 ?
O6 P2 Cs1 121.6(7) . 2_657 ?
O7 P2 Cs1 117.4(8) . 2_757 ?
O5 P2 Cs1 124.1(7) . 2_757 ?
O8 P2 Cs1 31.9(7) . 2_757 ?
O6 P2 Cs1 74.0(6) . 2_757 ?
Cs1 P2 Cs1 163.59(19) 2_657 2_757 ?
P1 O1 Ru1 119.7(9) . 2_657 ?
P1 O1 Cs1 95.1(7) . 2_757 ?
Ru1 O1 Cs1 123.3(6) 2_657 2_757 ?
P1 O1 Cs1 93.4(7) . . ?
Ru1 O1 Cs1 98.9(6) 2_657 . ?
Cs1 O1 Cs1 124.0(4) 2_757 . ?
P1 O2 Ru1 119.7(10) . . ?
P1 O2 Cs1 131.5(8) . 1_465 ?
Ru1 O2 Cs1 98.1(6) . 1_465 ?
P1 O3 Cs1 109.0(8) . 2_757 ?
P1 O4 Cu1 133.2(11) . . ?
P1 O4 Cs1 112.8(9) . . ?
Cu1 O4 Cs1 112.2(7) . . ?
P2 O5 Ru1 122.1(9) . . ?
P2 O5 Cs1 108.5(8) . 2_657 ?
Ru1 O5 Cs1 114.4(6) . 2_657 ?
P2 O5 Cs1 110.5(7) . 1_465 ?
Ru1 O5 Cs1 101.7(6) . 1_465 ?
Cs1 O5 Cs1 96.1(4) 2_657 1_465 ?
P2 O6 Ru1 122.8(10) . 2_657 ?
P2 O7 Cs1 93.9(8) . 2_657 ?
P2 O8 Cs1 132.3(10) . 2_757 ?
P2 O8 H1 108.9 . . ?
Cs1 O8 H1 117.9 2_757 . ?
Ru1 O9 Cs1 92.0(6) . 1_465 ?
Ru1 O9 H9B 112.6 . . ?
Cs1 O9 H9B 100.8 1_465 . ?
Ru1 O9 H9C 107.1 . . ?
Cs1 O9 H9C 22.9 1_465 . ?
H9B O9 H9C 109.2 . . ?
Cu1 O10 Cs1 98.1(6) . . ?
Cu1 O10 H10A 109.6 . . ?
Cs1 O10 H10A 112.5 . . ?
Cu1 O10 H10B 109.7 . . ?
Cs1 O10 H10B 117.5 . . ?
H10A O10 H10B 108.9 . . ?
O12' O12 O12 155(7) . 2_846 ?
O12' O12 Cs1 81(4) . . ?
O12 O12 Cs1 77(3) 2_846 . ?
O12' O12 Cs1 126(4) . 2_846 ?
O12 O12 Cs1 76(5) 2_846 2_846 ?
Cs1 O12 Cs1 153(3) . 2_846 ?
O12 O12' Cs1 80(3) . . ?

_refine_diff_density_max         2.559
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.421

