# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_szg290
_database_code_depnum_ccdc_archive 'CCDC 2307692'
loop_
_audit_author_name
_audit_author_address
'Zhen-Gang Sun'
;Liaoning Normal University
China
;
_audit_update_record             
;
2024-01-04 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H14 Mn0.5 O5 P'
_chemical_formula_sum            'C15 H14 Mn0.50 O5 P'
_chemical_formula_weight         332.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   5.1416(6)
_cell_length_b                   25.327(3)
_cell_length_c                   21.599(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2812.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2151
_cell_measurement_theta_min      5.3940
_cell_measurement_theta_max      67.1840
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    5.421
_exptl_absorpt_correction_T_max  0.04468
_exptl_absorpt_correction_T_min  0.02634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10314
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.223
_diffrn_reflns_theta_max         67.223
_diffrn_reflns_theta_min         3.490
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1943
_reflns_number_total             2516
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.069
_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)+(0.0613P)²+9.4353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C11(H11), C4(H4), C10(H10), C12(H12), C5(H5A), C13(H13)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mn1 Mn 0.250000 0.500000 0.45732(4) 0.0155(3) Uani 1 2 d S T P . .
P1 P 0.7326(2) 0.42459(4) 0.41363(5) 0.0171(3) Uani 1 1 d . . . . .
O4 O 0.4210(6) 0.43433(13) 0.07998(17) 0.0297(8) Uani 1 1 d . . . . .
O1 O 0.4723(6) 0.44886(12) 0.40267(14) 0.0210(7) Uani 1 1 d . . . . .
O2 O 0.9029(6) 0.45100(11) 0.46141(13) 0.0170(7) Uani 1 1 d . . . . .
O3 O 0.7041(7) 0.36514(13) 0.43508(17) 0.0318(8) Uani 1 1 d . . . . .
O5 O -0.0121(8) 0.45049(17) 0.0865(2) 0.0535(12) Uani 1 1 d . . . . .
H5 H 0.035054 0.480722 0.078860 0.080 Uiso 1 1 calc GR . . . .
C6 C 0.6385(10) 0.32778(19) 0.2182(2) 0.0271(11) Uani 1 1 d . . . . .
H6 H 0.678579 0.294612 0.202339 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3798(10) 0.40519(19) 0.2186(2) 0.0261(11) Uani 1 1 d . . . . .
H7 H 0.239576 0.424624 0.203788 0.031 Uiso 1 1 calc R . . . .
C11 C 0.0312(11) 0.2542(2) 0.1075(3) 0.0336(12) Uani 1 1 d . . . . .
H11 H -0.000674 0.218157 0.110165 0.040 Uiso 1 1 calc R . . . .
C4 C 0.5343(9) 0.42650(19) 0.2645(2) 0.0254(11) Uani 1 1 d . . . . .
H4 H 0.498307 0.460246 0.279157 0.031 Uiso 1 1 calc R . . . .
C10 C 0.2026(10) 0.2782(2) 0.1484(2) 0.0300(12) Uani 1 1 d . . . . .
H10 H 0.282190 0.257555 0.178620 0.036 Uiso 1 1 calc R . . . .
C12 C -0.0905(11) 0.2837(2) 0.0632(2) 0.0339(12) Uani 1 1 d . . . . .
H12 H -0.206670 0.268049 0.035831 0.041 Uiso 1 1 calc R . . . .
C5 C 0.7905(9) 0.3484(2) 0.2653(2) 0.0285(11) Uani 1 1 d . . . . .
H5A H 0.926662 0.328446 0.281315 0.034 Uiso 1 1 calc R . . . .
C3 C 0.7422(9) 0.39866(19) 0.2892(2) 0.0234(10) Uani 1 1 d . . . . .
C9 C 0.2595(9) 0.33156(19) 0.1460(2) 0.0235(10) Uani 1 1 d . . . . .
C2 C 0.9012(9) 0.4217(2) 0.3411(2) 0.0240(11) Uani 1 1 d . . . . .
H2A H 0.954391 0.457138 0.329603 0.029 Uiso 1 1 calc R . . . .
H2B H 1.057349 0.400690 0.346223 0.029 Uiso 1 1 calc R . . . .
C8 C 0.4286(9) 0.35515(19) 0.1939(2) 0.0227(10) Uani 1 1 d . . . . .
C15 C 0.1966(10) 0.4184(2) 0.0883(2) 0.0245(11) Uani 1 1 d . . . . .
C1 C 0.4742(12) 0.3362(2) 0.4259(3) 0.0516(17) Uani 1 1 d . . . . .
H1A H 0.456498 0.327772 0.382749 0.077 Uiso 1 1 calc GR . . . .
H1B H 0.327779 0.356966 0.438939 0.077 Uiso 1 1 calc GR . . . .
H1C H 0.481022 0.304235 0.449625 0.077 Uiso 1 1 calc GR . . . .
C13 C -0.0387(10) 0.3374(2) 0.0596(2) 0.0290(11) Uani 1 1 d . . . . .
H13 H -0.123609 0.357639 0.029913 0.035 Uiso 1 1 calc R . . . .
C14 C 0.1364(9) 0.36155(19) 0.0993(2) 0.0243(11) Uani 1 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
Mn1 Mn1 3.1634(12) 5_666 ?
Mn1 Mn1 3.1634(12) 5_566 ?
Mn1 O1 2.092(3) . ?
Mn1 O1 2.092(3) 2_565 ?
Mn1 O2 2.289(3) 6_556 ?
Mn1 O2 2.175(3) 2_665 ?
Mn1 O2 2.175(3) 1_455 ?
Mn1 O2 2.289(3) 5_666 ?
P1 O1 1.492(3) . ?
P1 O2 1.510(3) . ?
P1 O3 1.582(3) . ?
P1 C2 1.792(5) . ?
O4 C15 1.235(6) . ?
O3 C1 1.405(7) . ?
O5 H5 0.8200 . ?
O5 C15 1.346(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.386(7) . ?
C6 C8 1.386(7) . ?
C7 H7 0.9300 . ?
C7 C4 1.380(7) . ?
C7 C8 1.398(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.388(7) . ?
C11 C12 1.365(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.387(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.385(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(7) . ?
C5 H5A 0.9300 . ?
C5 C3 1.396(7) . ?
C3 C2 1.505(6) . ?
C9 C8 1.477(6) . ?
C9 C14 1.413(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C15 C14 1.492(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.385(7) . ?

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
Mn1 Mn1 Mn1 108.71(6) 5_666 5_566 ?
O1 Mn1 Mn1 83.39(8) 2_565 5_566 ?
O1 Mn1 Mn1 140.60(9) 2_565 5_666 ?
O1 Mn1 Mn1 83.39(8) . 5_666 ?
O1 Mn1 Mn1 140.60(9) . 5_566 ?
O1 Mn1 O1 111.31(17) 2_565 . ?
O1 Mn1 O2 84.80(11) 2_565 5_666 ?
O1 Mn1 O2 85.86(11) . 2_665 ?
O1 Mn1 O2 162.93(11) . 5_666 ?
O1 Mn1 O2 96.78(11) 2_565 2_665 ?
O1 Mn1 O2 162.93(11) 2_565 6_556 ?
O1 Mn1 O2 96.78(11) . 1_455 ?
O1 Mn1 O2 84.80(11) . 6_556 ?
O1 Mn1 O2 85.86(11) 2_565 1_455 ?
O2 Mn1 Mn1 43.45(8) 6_556 5_666 ?
O2 Mn1 Mn1 43.45(8) 5_666 5_566 ?
O2 Mn1 Mn1 80.34(8) 6_556 5_566 ?
O2 Mn1 Mn1 46.34(7) 2_665 5_666 ?
O2 Mn1 Mn1 80.34(8) 5_666 5_666 ?
O2 Mn1 Mn1 130.02(9) 2_665 5_566 ?
O2 Mn1 Mn1 130.02(9) 1_455 5_666 ?
O2 Mn1 Mn1 46.34(7) 1_455 5_566 ?
O2 Mn1 O2 175.34(16) 2_665 1_455 ?
O2 Mn1 O2 79.86(15) 5_666 6_556 ?
O2 Mn1 O2 86.64(10) 1_455 6_556 ?
O2 Mn1 O2 86.64(10) 2_665 5_666 ?
O2 Mn1 O2 89.79(11) 1_455 5_666 ?
O2 Mn1 O2 89.79(11) 2_665 6_556 ?
O1 P1 O2 116.50(17) . . ?
O1 P1 O3 110.82(19) . . ?
O1 P1 C2 108.2(2) . . ?
O2 P1 O3 105.99(18) . . ?
O2 P1 C2 109.6(2) . . ?
O3 P1 C2 105.2(2) . . ?
P1 O1 Mn1 130.97(18) . . ?
Mn1 O2 Mn1 90.21(11) 1_655 5_666 ?
P1 O2 Mn1 134.49(18) . 1_655 ?
P1 O2 Mn1 124.42(17) . 5_666 ?
C1 O3 P1 122.2(4) . . ?
C15 O5 H5 109.5 . . ?
C5 C6 H6 119.0 . . ?
C8 C6 H6 119.0 . . ?
C8 C6 C5 121.9(4) . . ?
C4 C7 H7 119.1 . . ?
C4 C7 C8 121.7(5) . . ?
C8 C7 H7 119.1 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.9(5) . . ?
C7 C4 H4 119.3 . . ?
C7 C4 C3 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
C11 C10 H10 118.8 . . ?
C9 C10 C11 122.5(5) . . ?
C9 C10 H10 118.8 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C6 C5 H5A 119.5 . . ?
C6 C5 C3 121.0(5) . . ?
C3 C5 H5A 119.5 . . ?
C4 C3 C5 117.3(4) . . ?
C4 C3 C2 120.5(4) . . ?
C5 C3 C2 122.2(4) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 C14 117.2(4) . . ?
C14 C9 C8 123.1(4) . . ?
P1 C2 H2A 108.8 . . ?
P1 C2 H2B 108.8 . . ?
C3 C2 P1 113.8(3) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C6 C8 C7 116.7(4) . . ?
C6 C8 C9 121.4(4) . . ?
C7 C8 C9 121.9(4) . . ?
O4 C15 O5 122.9(5) . . ?
O4 C15 C14 122.1(4) . . ?
O5 C15 C14 114.9(4) . . ?
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.5(5) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C15 122.6(4) . . ?
C13 C14 C9 119.7(5) . . ?
C13 C14 C15 117.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
