# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_run_absorp_a
_database_code_depnum_ccdc_archive 'CCDC 2287496'
loop_
_audit_author_name
_audit_author_address
'Kurt F. Hoffmann'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_audit_creation_date             2023-04-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
k.hoffmann@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F20 Mn O4 Te4, 2(C24 H20 P)'
_chemical_formula_sum            'C48 H40 F20 Mn O4 P2 Te4'
_chemical_formula_weight         1688.08
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
Te Te -0.5308 1.6751 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   11.8607(3)
_cell_length_b                   11.8607(3)
_cell_length_c                   39.8339(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5603.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    130.00
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      2.303
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.676
_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_T_max  0.9047
_exptl_absorpt_correction_T_min  0.7212
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1415 before and 0.0857 after correction.
The Ratio of minimum to maximum transmission is 0.7972.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3212
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -2.00 3.00 0.0530
-2.50 0.50 -4.00 0.0240
-1.50 -0.50 -6.00 0.0150
0.00 -2.00 -4.00 0.0150
0.50 -1.50 5.00 0.0640
0.50 -1.50 7.00 0.0690
-1.50 0.50 5.00 0.0810
0.00 1.00 -3.00 0.0330
0.00 1.00 5.00 0.0700
0.50 1.50 -4.00 0.0500
3.50 -0.50 5.00 0.0900
2.50 0.50 1.00 0.0850
2.00 2.00 2.00 0.0720
2.00 2.00 10.00 0.0420

_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            49322
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.359
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_temperature      130.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2391
_reflns_number_total             2771
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+33.7590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C12(H12), C9(H9), C2(H2), C8(H8), C6(H6), C5(H5), C3(H3),
 C11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Te1 Te 0.25951(2) 0.74930(2) 0.33397(2) 0.02816(9) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 0.750000 0.375000 0.0331(3) Uani 1 4 d S T P . .
P1 P 0.500000 0.250000 0.28466(3) 0.0181(2) Uani 1 2 d S T P . .
F4 F 0.2365(3) 0.7551(3) 0.28848(6) 0.0543(7) Uani 1 1 d . . . . .
F2 F 0.3058(3) 0.7366(2) 0.37814(7) 0.0577(8) Uani 1 1 d . . . . .
F3 F 0.2169(3) 0.6000(2) 0.33492(8) 0.0603(8) Uani 1 1 d . . . . .
F5 F 0.3259(3) 0.8891(2) 0.33114(8) 0.0658(9) Uani 1 1 d . . . . .
O1 O 0.1241(3) 0.8013(3) 0.34380(8) 0.0519(9) Uani 1 1 d . . . . .
C7 C 0.4947(3) 0.1270(3) 0.25841(8) 0.0216(7) Uani 1 1 d . . . . .
F1 F 0.3986(3) 0.6931(4) 0.32402(11) 0.0939(13) Uani 1 1 d . . . . .
C10 C 0.5004(4) -0.0648(3) 0.21889(10) 0.0344(9) Uani 1 1 d . . . . .
H10 H 0.502239 -0.131143 0.205529 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1901(3) 0.2559(3) 0.35247(10) 0.0292(8) Uani 1 1 d . . . . .
H4 H 0.124969 0.255347 0.366333 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4234(3) 0.0379(3) 0.26557(10) 0.0314(8) Uani 1 1 d . . . . .
H12 H 0.372641 0.042185 0.283985 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3784(3) 0.2560(3) 0.31119(8) 0.0210(7) Uani 1 1 d . . . . .
C9 C 0.5715(3) 0.0243(3) 0.21156(10) 0.0311(8) Uani 1 1 d . . . . .
H9 H 0.622066 0.019239 0.193121 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2950(3) 0.3379(3) 0.30689(10) 0.0262(7) Uani 1 1 d . . . . .
H2 H 0.302099 0.393332 0.289810 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5690(3) 0.1209(3) 0.23109(9) 0.0290(8) Uani 1 1 d . . . . .
H8 H 0.617208 0.182578 0.226017 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3675(3) 0.1751(3) 0.33676(9) 0.0250(7) Uani 1 1 d . . . . .
H6 H 0.424996 0.120477 0.340107 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2727(3) 0.1752(3) 0.35708(9) 0.0296(8) Uani 1 1 d . . . . .
H5 H 0.264436 0.119880 0.374144 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2013(3) 0.3373(3) 0.32795(10) 0.0294(8) Uani 1 1 d . . . . .
H3 H 0.144639 0.393297 0.325419 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4267(4) -0.0574(4) 0.24563(11) 0.0413(10) Uani 1 1 d . . . . .
H11 H 0.377544 -0.118637 0.250384 0.050 Uiso 1 1 calc 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
Te1 F4 1.834(3) . ?
Te1 F2 1.849(3) . ?
Te1 F3 1.842(3) . ?
Te1 F5 1.840(3) . ?
Te1 O1 1.764(3) . ?
Te1 F1 1.823(3) . ?
Mn1 O1 2.020(3) . ?
Mn1 O1 2.020(3) 11_566 ?
Mn1 O1 2.020(3) 6_464 ?
Mn1 O1 2.020(3) 16_666 ?
P1 C7 1.796(3) . ?
P1 C7 1.796(3) 6_554 ?
P1 C1 1.789(3) 6_554 ?
P1 C1 1.789(3) . ?
C7 C12 1.384(5) . ?
C7 C8 1.402(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(6) . ?
C10 C11 1.381(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(5) . ?
C4 C3 1.379(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(5) . ?
C1 C2 1.397(5) . ?
C1 C6 1.406(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.386(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(5) . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?

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
F4 Te1 F2 170.90(15) . . ?
F4 Te1 F3 90.91(13) . . ?
F4 Te1 F5 88.23(13) . . ?
F3 Te1 F2 89.06(13) . . ?
F5 Te1 F2 90.26(13) . . ?
F5 Te1 F3 170.24(16) . . ?
O1 Te1 F4 94.06(14) . . ?
O1 Te1 F2 95.01(15) . . ?
O1 Te1 F3 94.70(16) . . ?
O1 Te1 F5 95.05(17) . . ?
O1 Te1 F1 178.99(17) . . ?
F1 Te1 F4 86.19(17) . . ?
F1 Te1 F2 84.75(18) . . ?
F1 Te1 F3 84.32(17) . . ?
F1 Te1 F5 85.93(18) . . ?
O1 Mn1 O1 112.23(11) 16_666 . ?
O1 Mn1 O1 112.23(11) 6_464 11_566 ?
O1 Mn1 O1 112.23(11) 6_464 16_666 ?
O1 Mn1 O1 104.1(2) 6_464 . ?
O1 Mn1 O1 104.1(2) 16_666 11_566 ?
O1 Mn1 O1 112.23(11) 11_566 . ?
C7 P1 C7 108.8(2) . 6_554 ?
C1 P1 C7 109.84(15) . 6_554 ?
C1 P1 C7 110.39(15) . . ?
C1 P1 C7 109.84(15) 6_554 . ?
C1 P1 C7 110.39(15) 6_554 6_554 ?
C1 P1 C1 107.6(2) 6_554 . ?
Te1 O1 Mn1 133.97(17) . . ?
C12 C7 P1 121.4(3) . . ?
C12 C7 C8 120.3(3) . . ?
C8 C7 P1 118.2(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(3) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 C7 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C2 C1 P1 121.8(3) . . ?
C2 C1 C6 119.9(3) . . ?
C6 C1 P1 118.3(3) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.3 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C7 C12 C11 -176.6(3) . . . . ?
P1 C7 C8 C9 176.2(3) . . . . ?
P1 C1 C2 C3 178.9(3) . . . . ?
P1 C1 C6 C5 -178.0(3) . . . . ?
F4 Te1 O1 Mn1 130.0(3) . . . . ?
F2 Te1 O1 Mn1 -50.7(3) . . . . ?
F3 Te1 O1 Mn1 38.8(3) . . . . ?
F5 Te1 O1 Mn1 -141.4(3) . . . . ?
C7 P1 C7 C12 -137.3(4) 6_554 . . . ?
C7 P1 C7 C8 45.6(2) 6_554 . . . ?
C7 P1 C1 C2 9.0(3) 6_554 . . . ?
C7 P1 C1 C2 -111.0(3) . . . . ?
C7 P1 C1 C6 68.6(3) . . . . ?
C7 P1 C1 C6 -171.5(3) 6_554 . . . ?
C7 C12 C11 C10 0.3(7) . . . . ?
C10 C9 C8 C7 0.6(6) . . . . ?
C12 C7 C8 C9 -0.9(6) . . . . ?
C1 P1 C7 C12 -16.7(4) . . . . ?
C1 P1 C7 C12 101.8(3) 6_554 . . . ?
C1 P1 C7 C8 166.2(3) . . . . ?
C1 P1 C7 C8 -75.3(3) 6_554 . . . ?
C1 P1 C1 C2 129.2(3) 6_554 . . . ?
C1 P1 C1 C6 -51.3(2) 6_554 . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C1 C6 C5 C4 -1.0(5) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C2 C1 C6 C5 1.6(5) . . . . ?
C8 C7 C12 C11 0.4(6) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
C5 C4 C3 C2 1.5(6) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C11 C10 C9 C8 0.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
