# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_pbca
_database_code_depnum_ccdc_archive 'CCDC 2046065'
loop_
_audit_author_name
_audit_author_address
'Bin Liu'
;Northwest University
China
;
_audit_update_record             
;
2021-05-01 deposited with the CCDC.	2021-05-11 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         'H24 Mn3 O28 P4 Ru2, 10(H2 O)'
_chemical_formula_sum            'H44 Mn3 O38 P4 Ru2'
_chemical_formula_weight         1143.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.1522(18)
_cell_length_b                   9.8495(11)
_cell_length_c                   19.642(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3124.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      4.579
_cell_measurement_theta_max      54.875

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.430
_exptl_crystal_F_000             2284
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    2.463
_shelx_estimated_absorpt_T_min   0.329
_shelx_estimated_absorpt_T_max   0.506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_T_max  0.462
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            15923
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.427
_diffrn_reflns_theta_max         25.671
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2926
_reflns_number_gt                2815
_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)+(0.0896P)²+18.5877P] 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         2926
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1445
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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 0.42804(2) 0.48253(4) 0.00160(2) 0.00321(19) Uani 1 1 d . . . . .
Mn1 Mn 0.57976(4) 0.12790(7) 0.24436(3) 0.0105(2) Uani 1 1 d . . . . .
Mn2 Mn 0.500000 0.000000 0.000000 0.0100(3) Uani 1 2 d S . P . .
P1 P 0.51763(7) 0.27740(12) -0.09562(6) 0.0067(3) Uani 1 1 d . . . . .
P2 P 0.52109(7) 0.29548(11) 0.10360(6) 0.0065(3) Uani 1 1 d . . . . .
O1 O 0.43673(19) 0.3201(3) -0.05684(16) 0.0098(7) Uani 1 1 d . . . . .
O3 O 0.5097(2) 0.3177(4) -0.16983(17) 0.0118(7) Uani 1 1 d . . . . .
O2 O 0.5902(2) 0.3582(3) -0.06123(16) 0.0094(6) Uani 1 1 d . . . . .
O4 O 0.5317(2) 0.1259(3) -0.08815(16) 0.0106(7) Uani 1 1 d . . . . .
O5 O 0.43671(19) 0.3655(3) 0.08420(16) 0.0101(7) Uani 1 1 d . . . . .
O6 O 0.5902(2) 0.3988(3) 0.07926(15) 0.0093(6) Uani 1 1 d . . . . .
O8 O 0.5325(2) 0.1616(3) 0.06758(16) 0.0117(7) Uani 1 1 d . . . . .
O7 O 0.5265(2) 0.2845(3) 0.18056(16) 0.0111(7) Uani 1 1 d . . . . .
O9 O 0.2871(2) 0.4393(5) 0.00133(14) 0.0121(8) Uani 1 1 d . . . . .
H9A H 0.264616 0.480427 -0.031901 0.018 Uiso 1 1 d R U . . .
H9C H 0.266006 0.467037 0.038439 0.018 Uiso 1 1 d R U . . .
O14 O 0.3701(3) 0.0743(5) -0.00277(17) 0.0206(9) Uani 1 1 d . . . . .
H14B H 0.369569 0.159995 0.002294 0.031 Uiso 1 1 d R U . . .
H14C H 0.348469 0.053945 -0.040885 0.031 Uiso 1 1 d R U . . .
O13 O 0.6415(2) 0.0361(4) 0.15799(17) 0.0197(8) Uani 1 1 d . . . . .
H13A H 0.625809 0.074942 0.121586 0.030 Uiso 1 1 d R U . . .
H13C H 0.629349 -0.047808 0.156176 0.030 Uiso 1 1 d R U . . .
O12 O 0.4823(2) -0.0170(3) 0.22232(18) 0.0136(7) Uani 1 1 d . . . . .
H12A H 0.445229 0.021090 0.198234 0.020 Uiso 1 1 d R U . . .
H12C H 0.460999 -0.044550 0.259404 0.020 Uiso 1 1 d R U . . .
O10 O 0.6547(2) -0.0276(4) 0.30679(17) 0.0142(7) Uani 1 1 d . . . . .
H10B H 0.625796 -0.055109 0.340243 0.021 Uiso 1 1 d R U . . .
H10C H 0.667106 -0.094699 0.281553 0.021 Uiso 1 1 d R U . . .
O11 O 0.6802(2) 0.2667(4) 0.26726(18) 0.0160(7) Uani 1 1 d . . . . .
H11A H 0.670191 0.343436 0.249240 0.024 Uiso 1 1 d R U . . .
H11C H 0.725122 0.235156 0.251290 0.024 Uiso 1 1 d R U . . .
O15 O 0.2370(2) 0.2651(4) 0.09791(19) 0.0185(8) Uani 1 1 d . . . . .
H15B H 0.288575 0.258570 0.089959 0.028 Uiso 1 1 d R U . . .
H15C H 0.215615 0.186251 0.098909 0.028 Uiso 1 1 d R U . . .
O16 O 0.1944(2) 0.4878(4) 0.31781(19) 0.0190(8) Uani 1 1 d . . . . .
H16A H 0.149041 0.477131 0.339135 0.023 Uiso 1 1 d R U . . .
H16B H 0.225601 0.553031 0.329745 0.023 Uiso 1 1 d R U . . .
O17 O 0.3246(2) 0.0514(4) 0.15175(18) 0.0229(8) Uani 1 1 d . . . . .
H17D H 0.305421 0.115273 0.176204 0.027 Uiso 1 1 d R U . . .
H17C H 0.357893 0.083843 0.122494 0.034 Uiso 1 1 d R U . . .
O18 O 0.7415(3) 0.7602(4) 0.0884(2) 0.0275(9) Uani 1 1 d . . . . .
H18D H 0.728139 0.763620 0.130183 0.033 Uiso 1 1 d R U . . .
H18B H 0.782709 0.707330 0.083853 0.033 Uiso 1 1 d R U . . .
O19 O 0.6452(2) 0.7347(4) 0.2185(2) 0.0310(10) Uani 1 1 d . . . . .
H19B H 0.601287 0.781871 0.215619 0.047 Uiso 1 1 d R U . . .
H19C H 0.632607 0.651985 0.225049 0.047 Uiso 1 1 d R U . . .


_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 1.974(3) . ?
Ru1 O2 1.980(3) 5_665 ?
Ru1 O6 1.994(3) 5_665 ?
Ru1 O5 1.995(3) . ?
Ru1 O9 2.316(3) . ?
Ru1 Ru1 2.3508(7) 5_665 ?
Mn1 O3 2.100(3) 7_566 ?
Mn1 O7 2.165(3) . ?
Mn1 O13 2.166(3) . ?
Mn1 O11 2.168(3) . ?
Mn1 O12 2.169(4) . ?
Mn1 O10 2.305(3) . ?
Mn2 O8 2.138(3) 5_655 ?
Mn2 O8 2.138(3) . ?
Mn2 O4 2.191(3) 5_655 ?
Mn2 O4 2.191(3) . ?
Mn2 O14 2.223(4) . ?
Mn2 O14 2.223(4) 5_655 ?
P1 O3 1.516(3) . ?
P1 O4 1.517(3) . ?
P1 O2 1.569(3) . ?
P1 O1 1.570(3) . ?
P2 O8 1.508(3) . ?
P2 O7 1.518(3) . ?
P2 O5 1.575(3) . ?
P2 O6 1.585(3) . ?
O9 H9A 0.8500 . ?
O9 H9C 0.8500 . ?
O14 H14B 0.8500 . ?
O14 H14C 0.8501 . ?
O13 H13A 0.8499 . ?
O13 H13C 0.8501 . ?
O12 H12A 0.8501 . ?
O12 H12C 0.8499 . ?
O10 H10B 0.8500 . ?
O10 H10C 0.8499 . ?
O11 H11A 0.8499 . ?
O11 H11C 0.8499 . ?
O15 H15B 0.8501 . ?
O15 H15C 0.8500 . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8499 . ?
O17 H17D 0.8500 . ?
O17 H17C 0.8501 . ?
O18 H18D 0.8499 . ?
O18 H18B 0.8500 . ?
O19 H19B 0.8501 . ?
O19 H19C 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 175.40(12) . 5_665 ?
O1 Ru1 O6 91.28(13) . 5_665 ?
O2 Ru1 O6 89.13(12) 5_665 5_665 ?
O1 Ru1 O5 89.99(12) . . ?
O2 Ru1 O5 89.25(13) 5_665 . ?
O6 Ru1 O5 175.41(12) 5_665 . ?
O1 Ru1 O9 85.37(13) . . ?
O2 Ru1 O9 90.06(14) 5_665 . ?
O6 Ru1 O9 87.74(13) 5_665 . ?
O5 Ru1 O9 87.97(13) . . ?
O1 Ru1 Ru1 91.88(9) . 5_665 ?
O2 Ru1 Ru1 92.69(9) 5_665 5_665 ?
O6 Ru1 Ru1 92.25(9) 5_665 5_665 ?
O5 Ru1 Ru1 92.12(9) . 5_665 ?
O9 Ru1 Ru1 177.25(10) . 5_665 ?
O3 Mn1 O7 93.95(14) 7_566 . ?
O3 Mn1 O13 169.59(15) 7_566 . ?
O7 Mn1 O13 91.55(13) . . ?
O3 Mn1 O11 94.34(14) 7_566 . ?
O7 Mn1 O11 88.17(13) . . ?
O13 Mn1 O11 94.66(14) . . ?
O3 Mn1 O12 86.37(13) 7_566 . ?
O7 Mn1 O12 93.71(13) . . ?
O13 Mn1 O12 84.46(14) . . ?
O11 Mn1 O12 177.94(13) . . ?
O3 Mn1 O10 91.45(13) 7_566 . ?
O7 Mn1 O10 171.74(13) . . ?
O13 Mn1 O10 84.11(13) . . ?
O11 Mn1 O10 85.19(13) . . ?
O12 Mn1 O10 92.86(13) . . ?
O8 Mn2 O8 180.0 5_655 . ?
O8 Mn2 O4 90.68(11) 5_655 5_655 ?
O8 Mn2 O4 89.32(11) . 5_655 ?
O8 Mn2 O4 89.32(11) 5_655 . ?
O8 Mn2 O4 90.68(11) . . ?
O4 Mn2 O4 180.0 5_655 . ?
O8 Mn2 O14 89.91(14) 5_655 . ?
O8 Mn2 O14 90.09(14) . . ?
O4 Mn2 O14 89.12(13) 5_655 . ?
O4 Mn2 O14 90.87(13) . . ?
O8 Mn2 O14 90.09(14) 5_655 5_655 ?
O8 Mn2 O14 89.91(14) . 5_655 ?
O4 Mn2 O14 90.87(13) 5_655 5_655 ?
O4 Mn2 O14 89.13(13) . 5_655 ?
O14 Mn2 O14 180.0 . 5_655 ?
O3 P1 O4 111.31(19) . . ?
O3 P1 O2 110.11(18) . . ?
O4 P1 O2 110.19(19) . . ?
O3 P1 O1 109.02(18) . . ?
O4 P1 O1 109.99(18) . . ?
O2 P1 O1 106.07(18) . . ?
O8 P2 O7 113.44(18) . . ?
O8 P2 O5 112.03(19) . . ?
O7 P2 O5 108.79(18) . . ?
O8 P2 O6 109.54(18) . . ?
O7 P2 O6 107.81(18) . . ?
O5 P2 O6 104.80(18) . . ?
P1 O1 Ru1 123.95(18) . . ?
P1 O3 Mn1 142.5(2) . 7_565 ?
P1 O2 Ru1 123.06(19) . 5_665 ?
P1 O4 Mn2 126.74(18) . . ?
P2 O5 Ru1 120.71(18) . . ?
P2 O6 Ru1 120.83(18) . 5_665 ?
P2 O8 Mn2 155.9(2) . . ?
P2 O7 Mn1 130.5(2) . . ?
Ru1 O9 H9A 109.5 . . ?
Ru1 O9 H9C 109.5 . . ?
H9A O9 H9C 109.5 . . ?
Mn2 O14 H14B 109.5 . . ?
Mn2 O14 H14C 109.4 . . ?
H14B O14 H14C 109.5 . . ?
Mn1 O13 H13A 109.5 . . ?
Mn1 O13 H13C 109.4 . . ?
H13A O13 H13C 109.5 . . ?
Mn1 O12 H12A 109.4 . . ?
Mn1 O12 H12C 109.4 . . ?
H12A O12 H12C 109.5 . . ?
Mn1 O10 H10B 109.6 . . ?
Mn1 O10 H10C 109.3 . . ?
H10B O10 H10C 109.5 . . ?
Mn1 O11 H11A 109.4 . . ?
Mn1 O11 H11C 109.4 . . ?
H11A O11 H11C 109.5 . . ?
H15B O15 H15C 109.5 . . ?
H16A O16 H16B 118.0 . . ?
H17D O17 H17C 109.5 . . ?
H18D O18 H18B 108.9 . . ?
H19B O19 H19C 109.5 . . ?

_refine_diff_density_max         1.178
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.243



# start Validation Reply Form
_vrf_PLAT417_pbca                
;
PROBLEM: Short Inter D-H..H-D       H9A      ..H14C     .       1.97 Ang.  
RESPONSE: These alerts are all related to the hydrogen atoms of 
lattice water molecules. It is very difficult to locate hydrogen 
atoms accurately using X-ray data because these atoms have low 
scattering power. We have used two methods to add the hydrogen
atoms of the water molecules, including DIF-Fourier maps and 
HADD instructions. The current results using HADD instructions are 
the best.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_p21n
_database_code_depnum_ccdc_archive 'CCDC 2046066'
loop_
_audit_author_name
_audit_author_address
'Bin Liu'
;Northwest University
China
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-05-11 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         'H24 Mn3 O28 P4 Ru2\"i1/4OE4(H2 O)'
_chemical_formula_sum            'H32 Mn3 O32 P4 Ru2'
_chemical_formula_weight         1035.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.5776(16)
_cell_length_b                   9.922(2)
_cell_length_c                   19.421(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.735(7)
_cell_angle_gamma                90
_cell_volume                     1356.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5012
_cell_measurement_theta_min      2.345
_cell_measurement_theta_max      26.278

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_F_000             1022
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.808
_shelx_estimated_absorpt_T_min   0.507
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6417
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.343
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2378
_reflns_number_gt                2264
_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)+(0.0853P)²+4.6723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2378
_refine_ls_number_parameters     236
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.049
_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 0.66391(5) 0.98345(4) 0.52840(2) 0.0099(2) Uani 1 1 d . . . . .
Mn1 Mn 0.32462(11) 0.62110(8) 0.71877(4) 0.0166(2) Uani 1 1 d D . . . .
Mn2 Mn 0.500000 0.500000 0.500000 0.0156(3) Uani 1 2 d DS . P . .
P1 P 0.47879(18) 0.78218(12) 0.39731(6) 0.0130(3) Uani 1 1 d . . . . .
P2 P 0.42881(18) 0.79350(12) 0.59140(6) 0.0124(3) Uani 1 1 d . . . . .
O1 O 0.6622(5) 0.8288(4) 0.46446(18) 0.0158(7) Uani 1 1 d . . . . .
O2 O 0.3091(5) 0.8617(4) 0.40594(18) 0.0160(7) Uani 1 1 d . . . . .
O3 O 0.4986(5) 0.8201(4) 0.32528(19) 0.0218(8) Uani 1 1 d . . . . .
O4 O 0.4531(5) 0.6322(4) 0.40360(19) 0.0202(8) Uani 1 1 d . . . . .
O5 O 0.6270(5) 0.8571(4) 0.60175(18) 0.0167(7) Uani 1 1 d . . . . .
O6 O 0.2774(5) 0.8976(4) 0.54230(18) 0.0162(7) Uani 1 1 d . . . . .
O7 O 0.4110(5) 0.7824(4) 0.66627(19) 0.0198(8) Uani 1 1 d . . . . .
O8 O 0.3993(5) 0.6602(4) 0.5514(2) 0.0198(8) Uani 1 1 d . . . . .
O9 O 0.9865(5) 0.9477(5) 0.5933(2) 0.0256(9) Uani 1 1 d D . . . .
H9A H 1.059(8) 0.923(7) 0.570(3) 0.038 Uiso 1 1 d D U . . .
H9B H 1.060(8) 0.991(6) 0.632(3) 0.038 Uiso 1 1 d D U . . .
O10 O 0.1791(7) 0.4592(5) 0.7558(2) 0.0369(11) Uani 1 1 d D . . . .
H10A H 0.242(10) 0.403(7) 0.790(3) 0.055 Uiso 1 1 d D U . . .
H10B H 0.112(11) 0.507(7) 0.775(4) 0.055 Uiso 1 1 d D U . . .
O11 O 0.5516(6) 0.4801(4) 0.7242(2) 0.0256(9) Uani 1 1 d D . . . .
H11B H 0.584(8) 0.418(5) 0.759(2) 0.038 Uiso 1 1 d D U . . .
H11C H 0.563(9) 0.448(6) 0.6857(17) 0.038 Uiso 1 1 d D U . . .
O12 O 0.0756(7) 0.7423(6) 0.7089(3) 0.0479(13) Uani 1 1 d D . . . .
H12B H 0.010(10) 0.790(9) 0.671(3) 0.072 Uiso 1 1 d D U . . .
H12C H -0.007(9) 0.717(9) 0.728(4) 0.072 Uiso 1 1 d D U . . .
O13 O 0.1615(6) 0.5355(4) 0.6057(2) 0.0255(9) Uani 1 1 d D . . . .
H13C H 0.152(10) 0.450(2) 0.595(4) 0.031 Uiso 1 1 d D U . . .
H13A H 0.219(8) 0.566(6) 0.578(3) 0.031 Uiso 1 1 d D U . . .
O14 O 0.7798(6) 0.5920(5) 0.5494(3) 0.0416(12) Uani 1 1 d D . . . .
H14A H 0.828(7) 0.612(8) 0.5960(16) 0.062 Uiso 1 1 d D U . . .
H14B H 0.879(5) 0.553(7) 0.544(4) 0.062 Uiso 1 1 d D U . . .
O15 O 0.1236(8) 0.1303(7) 0.7108(3) 0.0556(15) Uani 1 1 d D . . . .
H15A H 0.141(11) 0.197(7) 0.684(4) 0.067 Uiso 1 1 d D U . . .
H15B H 0.235(6) 0.102(10) 0.740(5) 0.083 Uiso 1 1 d D U . . .
O16 O 1.0364(8) 0.2792(6) 0.5779(4) 0.0558(15) Uani 1 1 d D . . . .
H16C H 1.034(11) 0.241(9) 0.537(3) 0.067 Uiso 1 1 d D U . . .
H16A H 0.926(7) 0.268(10) 0.581(5) 0.084 Uiso 1 1 d D U . . .


_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 1.958(3) 3_676 ?
Ru1 O1 1.971(3) . ?
Ru1 O6 1.982(3) 3_676 ?
Ru1 O5 1.994(3) . ?
Ru1 O9 2.326(4) . ?
Ru1 Ru1 2.3379(9) 3_676 ?
Mn1 O3 2.083(4) 4_576 ?
Mn1 O7 2.127(4) . ?
Mn1 O12 2.186(5) . ?
Mn1 O11 2.189(4) . ?
Mn1 O10 2.213(5) . ?
Mn1 O13 2.249(4) . ?
Mn2 O8 2.160(4) 3_666 ?
Mn2 O8 2.160(4) . ?
Mn2 O14 2.178(5) . ?
Mn2 O14 2.178(5) 3_666 ?
Mn2 O4 2.204(4) . ?
Mn2 O4 2.204(4) 3_666 ?
P1 O3 1.509(4) . ?
P1 O4 1.512(4) . ?
P1 O2 1.570(4) . ?
P1 O1 1.582(4) . ?
P2 O8 1.508(4) . ?
P2 O7 1.513(3) . ?
P2 O5 1.572(4) . ?
P2 O6 1.576(4) . ?
O9 H9A 0.87(2) . ?
O9 H9B 0.86(2) . ?
O10 H10A 0.86(2) . ?
O10 H10B 0.88(2) . ?
O11 H11B 0.87(2) . ?
O11 H11C 0.85(2) . ?
O12 H12B 0.87(2) . ?
O12 H12C 0.87(2) . ?
O13 H13C 0.87(2) . ?
O13 H13A 0.87(2) . ?
O14 H14A 0.87(2) . ?
O14 H14B 0.88(2) . ?
O15 H15A 0.88(2) . ?
O15 H15B 0.87(2) . ?
O16 H16C 0.87(2) . ?
O16 H16A 0.86(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
O2 Ru1 O1 174.72(14) 3_676 . ?
O2 Ru1 O6 89.31(15) 3_676 3_676 ?
O1 Ru1 O6 88.74(14) . 3_676 ?
O2 Ru1 O5 92.09(15) 3_676 . ?
O1 Ru1 O5 89.45(14) . . ?
O6 Ru1 O5 175.10(14) 3_676 . ?
O2 Ru1 O9 86.07(15) 3_676 . ?
O1 Ru1 O9 89.04(15) . . ?
O6 Ru1 O9 90.35(14) 3_676 . ?
O5 Ru1 O9 85.07(14) . . ?
O2 Ru1 Ru1 91.92(10) 3_676 3_676 ?
O1 Ru1 Ru1 93.10(10) . 3_676 ?
O6 Ru1 Ru1 93.51(10) 3_676 3_676 ?
O5 Ru1 Ru1 91.13(10) . 3_676 ?
O9 Ru1 Ru1 175.63(10) . 3_676 ?
O3 Mn1 O7 94.09(15) 4_576 . ?
O3 Mn1 O12 98.12(19) 4_576 . ?
O7 Mn1 O12 87.32(17) . . ?
O3 Mn1 O11 86.22(15) 4_576 . ?
O7 Mn1 O11 97.38(16) . . ?
O12 Mn1 O11 173.4(2) . . ?
O3 Mn1 O10 95.11(16) 4_576 . ?
O7 Mn1 O10 168.65(17) . . ?
O12 Mn1 O10 84.8(2) . . ?
O11 Mn1 O10 89.85(19) . . ?
O3 Mn1 O13 172.81(16) 4_576 . ?
O7 Mn1 O13 88.40(15) . . ?
O12 Mn1 O13 88.73(19) . . ?
O11 Mn1 O13 86.77(16) . . ?
O10 Mn1 O13 83.27(17) . . ?
O8 Mn2 O8 180.00(17) 3_666 . ?
O8 Mn2 O14 93.38(17) 3_666 . ?
O8 Mn2 O14 86.62(17) . . ?
O8 Mn2 O14 86.62(17) 3_666 3_666 ?
O8 Mn2 O14 93.38(17) . 3_666 ?
O14 Mn2 O14 180.0 . 3_666 ?
O8 Mn2 O4 91.07(14) 3_666 . ?
O8 Mn2 O4 88.93(14) . . ?
O14 Mn2 O4 87.07(17) . . ?
O14 Mn2 O4 92.93(17) 3_666 . ?
O8 Mn2 O4 88.93(14) 3_666 3_666 ?
O8 Mn2 O4 91.07(14) . 3_666 ?
O14 Mn2 O4 92.93(17) . 3_666 ?
O14 Mn2 O4 87.07(17) 3_666 3_666 ?
O4 Mn2 O4 180.0 . 3_666 ?
O3 P1 O4 112.4(2) . . ?
O3 P1 O2 109.9(2) . . ?
O4 P1 O2 110.6(2) . . ?
O3 P1 O1 109.4(2) . . ?
O4 P1 O1 108.7(2) . . ?
O2 P1 O1 105.62(19) . . ?
O8 P2 O7 112.5(2) . . ?
O8 P2 O5 111.7(2) . . ?
O7 P2 O5 109.1(2) . . ?
O8 P2 O6 109.1(2) . . ?
O7 P2 O6 109.0(2) . . ?
O5 P2 O6 105.15(19) . . ?
P1 O1 Ru1 123.1(2) . . ?
P1 O2 Ru1 124.9(2) . 3_676 ?
P1 O3 Mn1 138.3(2) . 4_575 ?
P1 O4 Mn2 132.0(2) . . ?
P2 O5 Ru1 122.8(2) . . ?
P2 O6 Ru1 120.65(19) . 3_676 ?
P2 O7 Mn1 131.9(2) . . ?
P2 O8 Mn2 150.8(2) . . ?
Ru1 O9 H9A 120(4) . . ?
Ru1 O9 H9B 127(5) . . ?
H9A O9 H9B 105(4) . . ?
Mn1 O10 H10A 121(6) . . ?
Mn1 O10 H10B 101(6) . . ?
H10A O10 H10B 105(4) . . ?
Mn1 O11 H11B 118(3) . . ?
Mn1 O11 H11C 122(3) . . ?
H11B O11 H11C 109(4) . . ?
Mn1 O12 H12B 126(6) . . ?
Mn1 O12 H12C 122(6) . . ?
H12B O12 H12C 104(5) . . ?
Mn1 O13 H13C 125(5) . . ?
Mn1 O13 H13A 105(4) . . ?
H13C O13 H13A 102(4) . . ?
Mn2 O14 H14A 121(4) . . ?
Mn2 O14 H14B 120(4) . . ?
H14A O14 H14B 100(4) . . ?
H15A O15 H15B 107(5) . . ?
H16C O16 H16A 108(5) . . ?

_refine_diff_density_max         3.204
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.225



