# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1_K[Mn(tfac)3]
_database_code_depnum_ccdc_archive 'CCDC 2441294'
loop_
_audit_author_name
_audit_author_address
'Rene Boere'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2025-04-05 deposited with the CCDC.	2025-08-20 downloaded from the CCDC.
;
# Data  code: rb23048f
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H12 F9 K Mn O6'
_chemical_formula_sum            'C15 H12 F9 K Mn O6'
_chemical_formula_weight         553.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H12 F9 O6 Mn'
_chemical_oxdiff_usercomment     'Yellow plates that are fibre bundles.'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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'

_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.4514(3)
_cell_length_b                   13.7819(3)
_cell_length_c                   10.8398(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2009.55(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7372
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.8440
_cell_measurement_theta_min      5.1900
_shelx_estimated_absorpt_T_max   0.771
_shelx_estimated_absorpt_T_min   0.218
_exptl_absorpt_coefficient_mu    8.293
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.88a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1100
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.1322
-1 0 0 0.1322
0 1 -2 0.0163
0 -1 2 0.0163
0 1 1 0.0263
0 -1 -1 0.0263
0 1 0 0.0165
0 -1 0 0.0165

_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.033
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9990 -0.0012 0.0006 0.0355 -0.1039 0.0323
-0.9990 0.0012 -0.0006 -0.0355 0.1039 -0.0323
-0.0012 0.9966 -2.0001 -0.0450 0.0635 0.2530
0.0012 -0.9966 2.0001 0.0450 -0.0635 -0.2530
0.0017 1.0006 1.0007 -0.1651 -0.0664 -0.0320
-0.0017 -1.0006 -1.0007 0.1651 0.0664 0.0320
0.0007 0.9992 0.0004 -0.1251 -0.0231 0.0630
-0.0007 -0.9992 -0.0004 0.1251 0.0231 -0.0630

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10677
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.227
_diffrn_reflns_theta_min         5.191
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -74.50   0.50    0.97    --  -38.50 -38.00 -60.00   61
  2  ω   -105.00 -35.00   0.50    0.97    --  -38.50 -38.00-180.00  140
  3  ω     28.00  97.00   0.50    0.97    --   47.81-125.00 -90.00  138
  4  ω     28.00  97.00   0.50    0.97    --   47.81-125.00   0.00  138
  5  ω     42.00 121.00   0.50    3.88    --  111.00 -12.00 120.00  158
  6  ω     46.00 109.00   0.50    3.88    --  111.00-111.00   0.00  126
  7  ω     42.00 115.00   0.50    3.88    --  111.00 -25.00 150.00  146
  8  ω     46.00 109.00   0.50    3.88    --  111.00-111.00 -30.00  126
  9  ω     42.00 115.00   0.50    3.88    --  111.00 -25.00-150.00  146
 10  ω     64.00 106.00   0.50    3.88    --  111.00 -91.00 120.00   84
 11  ω    110.00 136.00   0.50    3.88    --  111.00  77.00 -60.00   52
 12  ω     77.00 103.00   0.50    3.88    --  111.00 -63.00 -30.00   52
 13  ω    148.00 177.00   0.50    3.88    --  111.00  38.00 -60.00   58
 14  ω     61.00 109.00   0.50    3.88    --  111.00-111.00  30.00   96
 15  ω     80.00 110.00   0.50    3.88    --  111.00 -38.00 -60.00   60
 16  ω    141.00 175.00   0.50    3.88    --  111.00  38.00  30.00   68
 17  ω     45.00  84.00   0.50    3.88    --  111.00 -38.00 120.00   78
 18  ω     83.00 144.00   0.50    3.88    --  111.00 178.00-150.00  122
 19  ω     45.00  73.00   0.50    3.88    --  111.00 -38.00 -60.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0354436000
_diffrn_orient_matrix_UB_12      -0.1251690000
_diffrn_orient_matrix_UB_13      -0.0398717000
_diffrn_orient_matrix_UB_21      -0.1040046000
_diffrn_orient_matrix_UB_22      -0.0230214000
_diffrn_orient_matrix_UB_23      -0.0431749000
_diffrn_orient_matrix_UB_31      0.0325164000
_diffrn_orient_matrix_UB_32      0.0630379000
_diffrn_orient_matrix_UB_33      -0.0951055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2153
_reflns_number_total             2268
_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       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.109
_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)+(0.0594P)²+1.7160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(K1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H10C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7)
4.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C)
;
_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
Mn1 Mn 0.71602(3) 0.750000 0.26992(4) 0.01452(14) Uani 1 2 d S T P . .
K1 K 0.96122(4) 0.750000 0.11354(6) 0.02284(17) Uani 1 2 d S TU P . .
F1 F 0.76560(12) 0.48883(15) -0.10397(15) 0.0469(5) Uani 1 1 d . . . . .
F2 F 0.88174(13) 0.47673(15) 0.02801(16) 0.0540(5) Uani 1 1 d . . . . .
F3 F 0.86418(17) 0.60791(14) -0.07462(19) 0.0644(6) Uani 1 1 d . . . . .
F4 F 0.54783(17) 0.750000 0.6493(2) 0.0706(11) Uani 1 2 d S T P . .
F5 F 0.66136(15) 0.82674(14) 0.74505(17) 0.0528(5) Uani 1 1 d . . . . .
O1 O 0.78651(10) 0.64902(12) 0.14305(14) 0.0234(3) Uani 1 1 d . U . . .
O2 O 0.59575(10) 0.64507(11) 0.25077(13) 0.0189(3) Uani 1 1 d . U . . .
O3 O 0.65947(15) 0.750000 0.45723(18) 0.0203(4) Uani 1 2 d S TU P . .
O4 O 0.85733(15) 0.750000 0.36409(19) 0.0191(4) Uani 1 2 d S TU P . .
C1 C 0.74755(16) 0.57945(15) 0.08388(18) 0.0207(4) Uani 1 1 d . . . . .
C2 C 0.65615(16) 0.53676(15) 0.09913(19) 0.0227(4) Uani 1 1 d . . . . .
H2 H 0.639889 0.482228 0.049468 0.027 Uiso 1 1 calc R U . . .
C3 C 0.58469(15) 0.57041(15) 0.18586(18) 0.0196(4) Uani 1 1 d . . . . .
C4 C 0.81450(17) 0.53800(18) -0.0181(2) 0.0272(5) Uani 1 1 d . . . . .
C5 C 0.48937(17) 0.51459(18) 0.1999(2) 0.0275(5) Uani 1 1 d . . . . .
H5A H 0.489731 0.479992 0.278891 0.041 Uiso 1 1 calc R U . . .
H5B H 0.483221 0.467758 0.132300 0.041 Uiso 1 1 calc R U . . .
H5C H 0.433010 0.559611 0.197686 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7074(2) 0.750000 0.5564(3) 0.0195(6) Uani 1 2 d S T P . .
C7 C 0.8095(2) 0.750000 0.5745(3) 0.0235(6) Uani 1 2 d S T P . .
H7 H 0.833709 0.750000 0.656782 0.028 Uiso 1 2 calc R U P . .
C8 C 0.8794(2) 0.750000 0.4771(2) 0.0182(5) Uani 1 2 d S T P . .
C9 C 0.6429(2) 0.750000 0.6748(3) 0.0273(7) Uani 1 2 d S T P . .
C10 C 0.9875(2) 0.750000 0.5122(3) 0.0246(6) Uani 1 2 d S T P . .
H10A H 0.997446 0.707915 0.584015 0.037 Uiso 0.5 1 calc R U P A -1
H10B H 1.008286 0.816237 0.532559 0.037 Uiso 0.5 1 calc R U P A -1
H10C H 1.027175 0.725849 0.442894 0.037 Uiso 0.5 1 calc R U P A -1


_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 K1 3.7084(7) . ?
Mn1 K1 3.6528(7) 6_556 ?
Mn1 O1 2.1742(15) . ?
Mn1 O1 2.1742(15) 7_575 ?
Mn1 O2 2.1797(14) 7_575 ?
Mn1 O2 2.1797(14) . ?
Mn1 O3 2.168(2) . ?
Mn1 O4 2.158(2) . ?
K1 F3 3.114(2) . ?
K1 F3 3.114(2) 7_575 ?
K1 F4 3.078(2) 6_656 ?
K1 O1 2.7499(15) 7_575 ?
K1 O1 2.7499(15) . ?
K1 O2 2.7440(15) 4_565 ?
K1 O2 2.7440(15) 6_656 ?
K1 O3 2.775(2) 6_656 ?
K1 O4 3.054(2) . ?
F1 C4 1.326(3) . ?
F2 C4 1.334(3) . ?
F3 C4 1.323(3) . ?
F4 C9 1.308(4) . ?
F5 C9 1.327(3) . ?
O1 C1 1.267(3) . ?
O2 C3 1.255(2) . ?
O3 C6 1.254(4) . ?
O4 C8 1.261(3) . ?
C1 C2 1.373(3) . ?
C1 C4 1.536(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(3) . ?
C3 C5 1.503(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.386(4) . ?
C6 C9 1.549(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.413(4) . ?
C8 C10 1.503(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
K1 Mn1 K1 173.031(15) 6_556 . ?
O1 Mn1 K1 128.90(4) 7_575 6_556 ?
O1 Mn1 K1 47.39(4) 7_575 . ?
O1 Mn1 K1 47.39(4) . . ?
O1 Mn1 K1 128.90(4) . 6_556 ?
O1 Mn1 O1 79.59(9) 7_575 . ?
O1 Mn1 O2 133.48(6) 7_575 . ?
O1 Mn1 O2 80.72(6) . . ?
O1 Mn1 O2 133.48(6) . 7_575 ?
O1 Mn1 O2 80.72(6) 7_575 7_575 ?
O2 Mn1 K1 128.07(4) 7_575 . ?
O2 Mn1 K1 48.44(4) . 6_556 ?
O2 Mn1 K1 48.44(4) 7_575 6_556 ?
O2 Mn1 K1 128.06(4) . . ?
O2 Mn1 O2 83.12(8) 7_575 . ?
O3 Mn1 K1 137.74(6) . . ?
O3 Mn1 K1 49.23(5) . 6_556 ?
O3 Mn1 O1 138.19(5) . . ?
O3 Mn1 O1 138.19(5) . 7_575 ?
O3 Mn1 O2 80.14(5) . 7_575 ?
O3 Mn1 O2 80.14(5) . . ?
O4 Mn1 K1 131.53(6) . 6_556 ?
O4 Mn1 K1 55.44(6) . . ?
O4 Mn1 O1 85.12(6) . 7_575 ?
O4 Mn1 O1 85.12(6) . . ?
O4 Mn1 O2 134.34(4) . . ?
O4 Mn1 O2 134.34(4) . 7_575 ?
O4 Mn1 O3 82.30(8) . . ?
Mn1 K1 Mn1 132.566(18) 6_656 . ?
F3 K1 Mn1 85.79(3) 7_575 . ?
F3 K1 Mn1 85.79(3) . . ?
F3 K1 Mn1 128.30(4) 7_575 6_656 ?
F3 K1 Mn1 128.30(4) . 6_656 ?
F3 K1 F3 77.92(9) . 7_575 ?
F4 K1 Mn1 87.99(4) 6_656 6_656 ?
F4 K1 Mn1 139.44(5) 6_656 . ?
F4 K1 F3 63.41(4) 6_656 . ?
F4 K1 F3 63.41(4) 6_656 7_575 ?
O1 K1 Mn1 139.61(4) 7_575 6_656 ?
O1 K1 Mn1 139.61(4) . 6_656 ?
O1 K1 Mn1 35.58(3) . . ?
O1 K1 Mn1 35.58(3) 7_575 . ?
O1 K1 F3 92.08(6) . 7_575 ?
O1 K1 F3 53.12(4) 7_575 7_575 ?
O1 K1 F3 53.11(4) . . ?
O1 K1 F3 92.08(6) 7_575 . ?
O1 K1 F4 115.54(5) 7_575 6_656 ?
O1 K1 F4 115.54(5) . 6_656 ?
O1 K1 O1 60.81(7) . 7_575 ?
O1 K1 O3 148.59(3) . 6_656 ?
O1 K1 O3 148.59(3) 7_575 6_656 ?
O1 K1 O4 60.36(5) . . ?
O1 K1 O4 60.36(5) 7_575 . ?
O2 K1 Mn1 36.47(3) 6_656 6_656 ?
O2 K1 Mn1 109.97(3) 6_656 . ?
O2 K1 Mn1 109.97(3) 4_565 . ?
O2 K1 Mn1 36.47(3) 4_565 6_656 ?
O2 K1 F3 163.51(5) 6_656 7_575 ?
O2 K1 F3 107.22(5) 6_656 . ?
O2 K1 F3 107.22(6) 4_565 7_575 ?
O2 K1 F3 163.51(5) 4_565 . ?
O2 K1 F4 104.27(5) 4_565 6_656 ?
O2 K1 F4 104.27(5) 6_656 6_656 ?
O2 K1 O1 103.57(5) 4_565 7_575 ?
O2 K1 O1 103.57(5) 6_656 . ?
O2 K1 O1 140.17(5) 4_565 . ?
O2 K1 O1 140.17(5) 6_656 7_575 ?
O2 K1 O2 63.60(6) 4_565 6_656 ?
O2 K1 O3 60.95(5) 4_565 6_656 ?
O2 K1 O3 60.95(5) 6_656 6_656 ?
O2 K1 O4 79.93(5) 4_565 . ?
O2 K1 O4 79.93(5) 6_656 . ?
O3 K1 Mn1 36.28(4) 6_656 6_656 ?
O3 K1 Mn1 168.85(5) 6_656 . ?
O3 K1 F3 102.81(5) 6_656 7_575 ?
O3 K1 F3 102.81(5) 6_656 . ?
O3 K1 F4 51.71(6) 6_656 6_656 ?
O3 K1 O4 133.28(6) 6_656 . ?
O4 K1 Mn1 35.57(4) . . ?
O4 K1 Mn1 97.00(4) . 6_656 ?
O4 K1 F3 112.99(4) . 7_575 ?
O4 K1 F3 112.99(4) . . ?
O4 K1 F4 175.01(6) . 6_656 ?
C4 F3 K1 111.48(15) . . ?
C9 F4 K1 124.40(18) . 6_556 ?
Mn1 O1 K1 97.03(6) . . ?
C1 O1 Mn1 128.62(13) . . ?
C1 O1 K1 132.65(13) . . ?
Mn1 O2 K1 95.09(5) . 6_556 ?
C3 O2 Mn1 133.25(13) . . ?
C3 O2 K1 130.86(13) . 6_556 ?
Mn1 O3 K1 94.49(7) . 6_556 ?
C6 O3 Mn1 128.49(18) . . ?
C6 O3 K1 137.02(18) . 6_556 ?
Mn1 O4 K1 88.99(7) . . ?
C8 O4 Mn1 131.83(19) . . ?
C8 O4 K1 139.17(18) . . ?
O1 C1 C2 129.32(19) . . ?
O1 C1 C4 113.78(18) . . ?
C2 C1 C4 116.89(19) . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 123.03(19) . . ?
C3 C2 H2 118.5 . . ?
O2 C3 C2 123.89(19) . . ?
O2 C3 C5 117.64(18) . . ?
C2 C3 C5 118.47(19) . . ?
F1 C4 F2 106.0(2) . . ?
F1 C4 C1 113.86(18) . . ?
F2 C4 C1 111.31(18) . . ?
F3 C4 F1 107.3(2) . . ?
F3 C4 F2 107.0(2) . . ?
F3 C4 C1 111.02(19) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C7 129.1(3) . . ?
O3 C6 C9 115.0(3) . . ?
C7 C6 C9 116.0(3) . . ?
C6 C7 H7 118.2 . . ?
C6 C7 C8 123.6(3) . . ?
C8 C7 H7 118.2 . . ?
O4 C8 C7 124.7(3) . . ?
O4 C8 C10 118.2(3) . . ?
C7 C8 C10 117.1(2) . . ?
F4 C9 F5 107.68(19) . . ?
F4 C9 F5 107.69(19) . 7_575 ?
F4 C9 C6 111.9(3) . . ?
F5 C9 F5 105.7(3) 7_575 . ?
F5 C9 C6 111.77(18) 7_575 . ?
F5 C9 C6 111.77(18) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
Mn1 O1 C1 C2 -13.4(3) . . . . ?
Mn1 O1 C1 C4 167.24(14) . . . . ?
Mn1 O2 C3 C2 -1.9(3) . . . . ?
Mn1 O2 C3 C5 179.09(14) . . . . ?
Mn1 O3 C6 C7 0.000(1) . . . . ?
Mn1 O3 C6 C9 180.000(0) . . . . ?
Mn1 O4 C8 C7 0.000(0) . . . . ?
Mn1 O4 C8 C10 180.000(0) . . . . ?
K1 F3 C4 F1 172.14(14) . . . . ?
K1 F3 C4 F2 -74.47(18) . . . . ?
K1 F3 C4 C1 47.1(2) . . . . ?
K1 F4 C9 F5 -123.22(18) 6_556 . . 7_575 ?
K1 F4 C9 F5 123.21(18) 6_556 . . . ?
K1 F4 C9 C6 0.000(1) 6_556 . . . ?
K1 O1 C1 C2 -175.00(16) . . . . ?
K1 O1 C1 C4 5.6(3) . . . . ?
K1 O2 C3 C2 165.23(14) 6_556 . . . ?
K1 O2 C3 C5 -13.8(3) 6_556 . . . ?
K1 O3 C6 C7 180.000(0) 6_556 . . . ?
K1 O3 C6 C9 0.000(1) 6_556 . . . ?
K1 O4 C8 C7 180.000(0) . . . . ?
K1 O4 C8 C10 0.000(1) . . . . ?
O1 C1 C2 C3 3.7(4) . . . . ?
O1 C1 C4 F1 -159.5(2) . . . . ?
O1 C1 C4 F2 80.7(3) . . . . ?
O1 C1 C4 F3 -38.3(3) . . . . ?
O3 C6 C7 C8 0.000(1) . . . . ?
O3 C6 C9 F4 0.000(0) . . . . ?
O3 C6 C9 F5 -120.9(2) . . . . ?
O3 C6 C9 F5 120.9(2) . . . 7_575 ?
C1 C2 C3 O2 4.5(3) . . . . ?
C1 C2 C3 C5 -176.5(2) . . . . ?
C2 C1 C4 F1 21.0(3) . . . . ?
C2 C1 C4 F2 -98.7(2) . . . . ?
C2 C1 C4 F3 142.2(2) . . . . ?
C4 C1 C2 C3 -176.96(19) . . . . ?
C6 C7 C8 O4 0.000(1) . . . . ?
C6 C7 C8 C10 180.000(0) . . . . ?
C7 C6 C9 F4 180.000(0) . . . . ?
C7 C6 C9 F5 -59.1(2) . . . 7_575 ?
C7 C6 C9 F5 59.1(2) . . . . ?
C9 C6 C7 C8 180.000(0) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.885
_oxdiff_exptl_absorpt_empirical_full_min 0.751
####################################################################### 
# 
# 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_8-[Mn(hfac)2NCCH3(OH2)
_database_code_depnum_ccdc_archive 'CCDC 2441298'
loop_
_audit_author_name
_audit_author_address
'Rene Boere'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2025-05-20 deposited with the CCDC.	2025-08-20 downloaded from the CCDC.
;
# Data  code: rb25004ipt75ff
_audit_creation_date             2025-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H7 F12 Mn N O5'
_chemical_formula_sum            'C12 H7 F12 Mn N O5'
_chemical_formula_weight         528.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12H7F12MnNO5
_chemical_oxdiff_usercomment     
'Clear light yellow block from Sample Tube 10 - Ibrahim'
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'
N N 0.0311 0.0180 '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'
F F 0.0727 0.0534 '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'

_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.1029(3)
_cell_length_b                   21.7344(6)
_cell_length_c                   9.0051(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1781.62(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4080
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.0410
_cell_measurement_theta_min      4.0340
_shelx_estimated_absorpt_T_max   0.386
_shelx_estimated_absorpt_T_min   0.317
_exptl_absorpt_coefficient_mu    7.488
_exptl_absorpt_correction_T_max  0.618
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.1001
-1 0 0 0.1001
0 -1 1 0.0934
0 1 -1 0.0934
-1 -1 1 0.0915
0 -14 0 0.0877
0 14 0 0.0697
4 -3 4 0.0805
-4 3 -4 0.0805
4 -4 -4 0.0831
-4 4 4 0.0831
4 4 4 0.0897
-3 -5 -5 0.0736
0 -5 -6 0.0783

_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.157
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9998 0.0011 0.0007 -0.0242 0.0887 0.1422
-0.9998 -0.0011 -0.0007 0.0242 -0.0887 -0.1422
-0.0011 -1.0007 0.9996 -0.0573 0.1449 -0.1001
0.0011 1.0007 -0.9996 0.0573 -0.1449 0.1001
-1.0010 -1.0018 0.9989 -0.0331 0.0562 -0.2423
-0.0066 -13.9951 0.0030 -0.9780 -0.0138 -0.1607
0.0066 13.9951 -0.0030 0.9780 0.0138 0.1607
3.9953 -2.9990 4.0009 -0.2563 0.9356 0.1801
-3.9953 2.9990 -4.0009 0.2563 -0.9356 -0.1801
4.0002 -3.9899 -3.9937 -0.4264 -0.2327 0.8773
-4.0002 3.9899 3.9937 0.4264 0.2327 -0.8773
3.9986 3.9985 3.9994 0.2326 0.9425 0.2604
-2.9985 -4.9959 -4.9978 -0.3392 -1.0007 -0.0411
0.0017 -4.9916 -5.9951 -0.4244 -0.8804 0.4741

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7617
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.916
_diffrn_reflns_theta_min         4.068
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -35.00   0.50    2.20    --  -38.50 -38.00  90.00  140
  2  ω   -108.00 -33.00   0.50    2.20    --  -38.50 -19.00   0.00  150
  3  ω   -108.00 -33.00   0.50    2.20    --  -38.50 -19.00 -90.00  150
  4  ω    104.00 166.00   0.50    8.79    --  100.13 111.00   0.00  124
  5  ω    104.00 166.00   0.50    8.79    --  100.13 111.00-120.00  124
  6  ω    104.00 166.00   0.50    8.79    --  100.13 111.00 150.00  124
  7  ω     38.00 113.00   0.50    8.79    --  100.13 -61.00   0.00  150
  8  ω    104.00 166.00   0.50    8.79    --  100.13 111.00  30.00  124
  9  ω     92.00 169.00   0.50    8.79    --  100.13  15.00 150.00  154
 10  ω    104.00 166.00   0.50    8.79    --  100.13 111.00  90.00  124
 11  ω    104.00 166.00   0.50    8.79    --  100.13 111.00   0.00  124
 12  ω   -105.00 -35.00   0.50    2.20    --  -38.50 -38.00-150.00  140
 13  ω   -105.00 -35.00   0.50    2.20    --  -38.50 -38.00 150.00  140
 14  ω     34.00 109.00   0.50    2.20    --   45.81  57.00  30.00  150
 15  ω     96.00 121.00   0.50    8.79    --  100.13  45.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0243029000
_diffrn_orient_matrix_UB_12      0.0698945000
_diffrn_orient_matrix_UB_13      0.0125907000
_diffrn_orient_matrix_UB_21      0.0886306000
_diffrn_orient_matrix_UB_22      0.0009768000
_diffrn_orient_matrix_UB_23      0.1460726000
_diffrn_orient_matrix_UB_31      0.1422775000
_diffrn_orient_matrix_UB_32      0.0113933000
_diffrn_orient_matrix_UB_33      -0.0885313000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1539
_reflns_number_total             1770
_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       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1770
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0766
_refine_ls_restrained_S_all      1.087
_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)+(0.0372P)²+21.6976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1820
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3
 0.84 with sigma of 0.02
3. Others
 Fixed Sof: H7A(0.5) H7B(0.5) H7C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_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
Mn1 Mn 0.59547(16) 0.750000 0.43981(16) 0.0252(4) Uani 1 2 d S T P . .
F1 F 0.4339(5) 0.61669(19) 0.8114(4) 0.0407(10) Uani 1 1 d . . . . .
F2 F 0.2659(4) 0.60095(18) 0.6478(4) 0.0369(9) Uani 1 1 d . . . . .
F3 F 0.4315(4) 0.53228(17) 0.6857(5) 0.0398(10) Uani 1 1 d . . . . .
F4 F 0.9766(4) 0.61058(17) 0.3425(5) 0.0387(10) Uani 1 1 d . . . . .
F5 F 0.8169(5) 0.56462(19) 0.2044(4) 0.0402(10) Uani 1 1 d . . . . .
F6 F 0.8709(4) 0.52820(17) 0.4198(4) 0.0372(10) Uani 1 1 d . . . . .
O1 O 0.4639(5) 0.67847(19) 0.5342(5) 0.0289(10) Uani 1 1 d . . . . .
O2 O 0.7284(5) 0.67507(18) 0.3603(5) 0.0253(9) Uani 1 1 d . . . . .
O3 O 0.4567(7) 0.750000 0.2459(8) 0.0296(14) Uani 1 2 d DS T P . .
H3 H 0.415(8) 0.783(2) 0.224(9) 0.044 Uiso 1 1 d D U . A 1
N1 N 0.7155(9) 0.750000 0.6624(9) 0.0346(19) Uani 1 2 d S T P . .
C1 C 0.5057(7) 0.6252(3) 0.5615(6) 0.0240(13) Uani 1 1 d . . . . .
C2 C 0.6269(7) 0.5937(3) 0.5055(7) 0.0270(13) Uani 1 1 d . . . . .
H2 H 0.642297 0.552253 0.535561 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7270(7) 0.6205(3) 0.4070(7) 0.0256(13) Uani 1 1 d . . . . .
C4 C 0.4097(7) 0.5923(3) 0.6760(7) 0.0289(14) Uani 1 1 d . . . . .
C5 C 0.8493(7) 0.5802(3) 0.3461(7) 0.0299(14) Uani 1 1 d . . . . .
C6 C 0.6883(12) 0.750000 0.7854(11) 0.035(2) Uani 1 2 d S T P . .
C7 C 0.6437(13) 0.750000 0.9434(11) 0.042(3) Uani 1 2 d S T P . .
H7A H 0.700727 0.719014 0.997578 0.063 Uiso 0.5 1 calc R U P B -1
H7B H 0.538869 0.740287 0.950931 0.063 Uiso 0.5 1 calc R U P B -1
H7C H 0.662099 0.790698 0.986446 0.063 Uiso 0.5 1 calc R U P B -1


_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 O1 2.139(4) . ?
Mn1 O1 2.139(4) 7_575 ?
Mn1 O2 2.152(4) . ?
Mn1 O2 2.152(4) 7_575 ?
Mn1 O3 2.155(7) . ?
Mn1 N1 2.283(8) . ?
F1 C4 1.348(7) . ?
F2 C4 1.346(7) . ?
F3 C4 1.323(7) . ?
F4 C5 1.335(7) . ?
F5 C5 1.352(7) . ?
F6 C5 1.325(7) . ?
O1 C1 1.244(7) . ?
O2 C3 1.259(7) . ?
O3 H3 0.84(2) 7_575 ?
O3 H3 0.84(2) . ?
N1 C6 1.135(12) . ?
C1 C2 1.393(9) . ?
C1 C4 1.528(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(9) . ?
C3 C5 1.519(9) . ?
C6 C7 1.480(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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 Mn1 O1 93.3(2) . 7_575 ?
O1 Mn1 O2 84.09(16) . . ?
O1 Mn1 O2 175.90(17) 7_575 . ?
O1 Mn1 O2 175.90(17) . 7_575 ?
O1 Mn1 O2 84.08(16) 7_575 7_575 ?
O1 Mn1 O3 89.67(18) . . ?
O1 Mn1 O3 89.67(18) 7_575 . ?
O1 Mn1 N1 85.3(2) . . ?
O1 Mn1 N1 85.3(2) 7_575 . ?
O2 Mn1 O2 98.4(2) . 7_575 ?
O2 Mn1 O3 93.44(17) . . ?
O2 Mn1 O3 93.44(17) 7_575 . ?
O2 Mn1 N1 91.31(18) 7_575 . ?
O2 Mn1 N1 91.31(18) . . ?
O3 Mn1 N1 172.7(3) . . ?
C1 O1 Mn1 125.8(4) . . ?
C3 O2 Mn1 126.6(4) . . ?
Mn1 O3 H3 117(6) . 7_575 ?
Mn1 O3 H3 117(6) . . ?
H3 O3 H3 119(10) . 7_575 ?
C6 N1 Mn1 138.8(8) . . ?
O1 C1 C2 128.9(6) . . ?
O1 C1 C4 113.2(5) . . ?
C2 C1 C4 117.9(5) . . ?
C1 C2 H2 118.6 . . ?
C1 C2 C3 122.7(6) . . ?
C3 C2 H2 118.6 . . ?
O2 C3 C2 127.7(6) . . ?
O2 C3 C5 114.5(5) . . ?
C2 C3 C5 117.8(5) . . ?
F1 C4 C1 109.5(5) . . ?
F2 C4 F1 105.9(5) . . ?
F2 C4 C1 111.3(5) . . ?
F3 C4 F1 107.7(5) . . ?
F3 C4 F2 107.2(5) . . ?
F3 C4 C1 114.8(5) . . ?
F4 C5 F5 106.9(5) . . ?
F4 C5 C3 111.1(5) . . ?
F5 C5 C3 108.9(5) . . ?
F6 C5 F4 107.8(5) . . ?
F6 C5 F5 107.0(5) . . ?
F6 C5 C3 114.8(5) . . ?
N1 C6 C7 176.7(12) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O2 0.84(2) 2.07(5) 2.808(7) 147(7) 4_465 yes

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
Mn1 O1 C1 C2 -18.8(9) . . . . ?
Mn1 O1 C1 C4 159.3(4) . . . . ?
Mn1 O2 C3 C2 9.4(9) . . . . ?
Mn1 O2 C3 C5 -171.0(4) . . . . ?
O1 C1 C2 C3 1.8(10) . . . . ?
O1 C1 C4 F1 -72.0(7) . . . . ?
O1 C1 C4 F2 44.8(7) . . . . ?
O1 C1 C4 F3 166.8(5) . . . . ?
O2 C3 C5 F4 41.7(7) . . . . ?
O2 C3 C5 F5 -75.8(7) . . . . ?
O2 C3 C5 F6 164.3(5) . . . . ?
C1 C2 C3 O2 3.4(10) . . . . ?
C1 C2 C3 C5 -176.2(6) . . . . ?
C2 C1 C4 F1 106.4(6) . . . . ?
C2 C1 C4 F2 -136.8(6) . . . . ?
C2 C1 C4 F3 -14.8(8) . . . . ?
C2 C3 C5 F4 -138.6(6) . . . . ?
C2 C3 C5 F5 103.9(6) . . . . ?
C2 C3 C5 F6 -16.0(8) . . . . ?
C4 C1 C2 C3 -176.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.477
_oxdiff_exptl_absorpt_empirical_full_min 0.705
####################################################################### 
# 
# 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_3_[Mn3(tfac)6(OH2)2]
_database_code_depnum_ccdc_archive 'CCDC 2441296'
loop_
_audit_author_name
_audit_author_address
'Rene Boere'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2025-04-05 deposited with the CCDC.	2025-08-20 downloaded from the CCDC.
;
# Datacode: rb24005
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 F18 Mn3 O14'
_chemical_formula_sum            'C30 H28 F18 Mn3 O14'
_chemical_formula_weight         1119.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         C30H28F17Mn3O14
_chemical_oxdiff_usercomment     
'Small block that is hopefully single but I have concerns. Cut from a big chunk.'
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'
F F 0.0727 0.0534 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7690(2)
_cell_length_b                   11.5144(3)
_cell_length_c                   16.9696(4)
_cell_angle_alpha                85.497(2)
_cell_angle_beta                 76.820(2)
_cell_angle_gamma                84.015(2)
_cell_volume                     2034.35(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24222
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.9350
_cell_measurement_theta_min      3.8420
_shelx_estimated_absorpt_T_max   0.577
_shelx_estimated_absorpt_T_min   0.307
_exptl_absorpt_coefficient_mu    8.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.88a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1114
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0388
0 -1 0 0.0388
1 0 0 0.0629
-1 0 0 0.0629
0 1 -1 0.0352
0 -1 1 0.0352
2 1 1 0.0511
-2 -1 -1 0.0511
-1 0 -2 0.0436
1 0 2 0.0436
0 0 1 0.0628
0 0 -1 0.0628

_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.9998 0.0001 -0.0355 0.1075 0.0730
-0.0000 -0.9998 -0.0001 0.0355 -0.1075 -0.0730
0.9994 -0.0005 -0.0017 -0.1181 0.0044 -0.0882
-0.9994 0.0005 0.0017 0.1181 -0.0044 0.0882
-0.0005 0.9995 -1.0000 -0.0995 0.0599 0.1216
0.0005 -0.9995 1.0000 0.0995 -0.0599 -0.1216
1.9993 0.9993 0.9969 -0.2077 0.1639 -0.1520
-1.9993 -0.9993 -0.9969 0.2077 -0.1639 0.1520
-1.0004 -0.0003 -1.9986 -0.0098 -0.0996 0.1854
1.0004 0.0003 1.9986 0.0098 0.0996 -0.1854
0.0005 0.0004 1.0001 0.0640 0.0476 -0.0486
-0.0005 -0.0004 -1.0001 -0.0640 -0.0476 0.0486

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.309
_diffrn_reflns_theta_min         2.679
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -33.00   0.50    2.89    --  -38.50 -19.00 -90.00  150
  2  ω    -50.00  24.00   0.50    2.89    --  -38.50  57.00   0.00  148
  3  ω    -86.00  -6.00   0.50    2.89    --  -38.50 125.00  60.00  160
  4  ω    -18.00  51.00   0.50    2.89    --   47.81 -38.00 120.00  138
  5  ω     42.00 117.00   0.50    2.89    --   47.81  19.00-120.00  150
  6  ω     45.00 114.00   0.50    2.89    --   47.81  38.00-120.00  138
  7  ω     28.00  97.00   0.50    2.89    --   47.81-125.00 120.00  138
  8  ω    -18.00  51.00   0.50    2.89    --   47.81 -38.00-120.00  138
  9  ω    -17.00  71.00   0.50    2.89    --   47.81 -77.00 -90.00  176
 10  ω    -18.00  51.00   0.50    2.89    --   47.81 -38.00   0.00  138
 11  ω     45.00 114.00   0.50   11.58    --  111.00 -38.00 150.00  138
 12  ω     42.00 106.00   0.50   11.58    --  111.00 -91.00 120.00  128
 13  ω     47.00 134.00   0.50   11.58    --  111.00 -77.00 120.00  174
 14  ω     47.00 134.00   0.50   11.58    --  111.00 -77.00  30.00  174
 15  ω     46.00 109.00   0.50   11.58    --  111.00-111.00 -90.00  126
 16  ω    108.00 177.00   0.50   11.58    --  111.00  38.00 150.00  138
 17  ω    107.00 177.00   0.50   11.58    --  111.00  41.00-176.09  140
 18  ω     46.00 109.00   0.50   11.58    --  111.00-111.00  30.00  126
 19  ω     46.00 109.00   0.50   11.58    --  111.00-111.00-150.00  126
 20  ω     99.00 174.00   0.50   11.58    --  111.00  58.00  25.19  150
 21  ω     42.00 106.00   0.50   11.58    --  111.00 -91.00  30.00  128
 22  ω     48.00 125.00   0.50   11.58    --  111.00 -63.00  90.00  154
 23  ω     46.00 109.00   0.50   11.58    --  111.00-111.00   0.00  126
 24  ω     47.00 117.00   0.50   11.58    --  111.00 -50.00  60.00  140
 25  ω     42.00 115.00   0.50   11.58    --  111.00 -25.00-180.00  146
 26  ω     61.00 146.00   0.50   11.58    --  111.00 178.00  30.00  170
 27  ω     42.00 106.00   0.50   11.58    --  111.00 -91.00  90.00  128
 28  ω     42.00 115.00   0.50   11.58    --  111.00 -25.00 -90.00  146
 29  ω     45.00 114.00   0.50   11.58    --  111.00 -38.00-120.00  138
 30  ω     46.00 109.00   0.50   11.58    --  111.00-111.00  60.00  126
 31  ω     76.00 101.00   0.50   11.58    --  111.00 -77.00-150.00   50
 32  ω     82.00 109.00   0.50   11.58    --  111.00-111.00-180.00   54
 33  ω    134.00 160.00   0.50   11.58    --  111.00  12.00 -30.00   52
 34  ω    111.00 137.00   0.50   11.58    --  111.00  38.00  60.00   52
 35  ω     47.00  92.00   0.50   11.58    --  111.00 -50.00-120.00   90
 36  ω     47.00 117.00   0.50   11.58    --  111.00 -50.00 120.00  140
 37  ω    117.00 167.00   0.50   11.58    --  111.00  12.00-120.00  100
 38  ω    105.00 152.00   0.50   11.58    --  111.00 111.00 120.00   94
 39  ω     43.00 107.00   0.50   11.58    --  111.00 -12.00  60.00  128
 40  ω    117.00 173.00   0.50   11.58    --  111.00  63.00  90.00  112
 41  ω     79.00 109.00   0.50   11.58    --  111.00-111.00 -60.00   60
 42  ω     47.00 108.00   0.50   11.58    --  111.00-111.00  90.00  122
 43  ω     63.00 106.00   0.50   11.58    --  111.00 -91.00 -30.00   86
 44  ω     76.00 109.00   0.50   11.58    --  111.00-111.00-120.00   66
 45  ω     43.00  68.00   0.50   11.58    --  111.00 -91.00-120.00   50
 46  ω     74.00 101.00   0.50   11.58    --  111.00 -91.00-120.00   54
 47  ω    108.00 169.00   0.50   11.58    --  111.00  38.00  90.00  122
 48  ω    112.00 166.00   0.50   11.58    --  111.00 111.00-150.00  108
 49  ω    128.00 170.00   0.50   11.58    --  111.00  12.00   0.00   84
 50  ω    114.00 140.00   0.50   11.58    --  111.00 178.00 -60.00   52
 51  ω     59.00 102.00   0.50   11.58    --  111.00 -91.00 -60.00   86
 52  ω     63.00  89.00   0.50   11.58    --  111.00 -77.00-120.00   52
 53  ω     48.00  77.00   0.50   11.58    --  111.00 -77.00   0.00   58
 54  ω     78.00 104.00   0.50   11.58    --  111.00 -77.00   0.00   52
 55  ω     84.00 109.00   0.50   11.58    --  111.00-111.00 -30.00   50
 56  ω     50.00  94.00   0.50   11.58    --  111.00 -50.00   0.00   88
 57  ω     57.00  83.00   0.50   11.58    --  111.00 -77.00 150.00   52
 58  ω    108.00 134.00   0.50   11.58    --  111.00 -77.00 150.00   52
 59  ω     80.00 106.00   0.50   11.58    --  111.00 -91.00  60.00   52
 60  ω     43.00  76.00   0.50   11.58    --  111.00 -91.00 -90.00   66
 61  ω    130.00 156.00   0.50   11.58    --  111.00  38.00 -90.00   52
 62  ω    126.00 175.00   0.50   11.58    --  111.00  77.00 -90.00   98
 63  ω     44.00  88.00   0.50   11.58    --  111.00 -21.00   9.96   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1180773000
_diffrn_orient_matrix_UB_12      -0.0355189000
_diffrn_orient_matrix_UB_13      0.0640272000
_diffrn_orient_matrix_UB_21      0.0045226000
_diffrn_orient_matrix_UB_22      0.1075192000
_diffrn_orient_matrix_UB_23      0.0475442000
_diffrn_orient_matrix_UB_31      -0.0882984000
_diffrn_orient_matrix_UB_32      0.0730329000
_diffrn_orient_matrix_UB_33      -0.0485959000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8107
_reflns_number_total             8821
_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       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     761
_refine_ls_number_reflns         8821
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.064
_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)+(0.0491P)²+1.8045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0940
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O13-H13B = O13-H13A = O14-H14A = O14-H14B
 0.84 with sigma of 0.02
 F12-C19 \\sim F12A-C19
 with sigma of 0.02
 F10-C19 \\sim F10A-C19
 with sigma of 0.02
 C19-F11 \\sim C19-F11A
 with sigma of 0.02
 F4-C9 \\sim F4A-C9
 with sigma of 0.02
 F6-C9 \\sim F6A-C9
 with sigma of 0.02
 F5-C9 \\sim F5A-C9
 with sigma of 0.02
 F1-C5 \\sim F1A-C5
 with sigma of 0.02
 F2-C5 \\sim F2A-C5
 with sigma of 0.02
 F3-C5 \\sim F3A-C5
 with sigma of 0.02
 F7-C15 \\sim F7A-C15
 with sigma of 0.02
 F8-C15 \\sim F8A-C15
 with sigma of 0.02
 F9-C15 \\sim F9A-C15
 with sigma of 0.02
 F14-C25 \\sim F14A-C25
 with sigma of 0.02
 F13-C25 \\sim F13A-C25
 with sigma of 0.02
 F15-C25 \\sim F15A-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F14) \\sim Ueq, Uanis(F8A) \\sim Ueq, Uanis(F6A) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F2A) \\sim Ueq,
Uanis(F4) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F20)
\\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F9) \\sim Ueq,
Uanis(F9A) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F19) \\sim Ueq,
Uanis(F5) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4A)
\\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F10) \\sim Ueq,
Uanis(F1A) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F7A) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(F14A) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F15A) \\sim Ueq,
Uanis(F18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1A) = Uanis(F1)
Uanis(F2) = Uanis(F2A)
4. Others
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(1)
 Sof(F12)=Sof(F10)=Sof(F11)=FVAR(1)
 Sof(F6A)=Sof(F4A)=Sof(F5A)=1-FVAR(2)
 Sof(F4)=Sof(F6)=Sof(F5)=FVAR(2)
 Sof(F3A)=Sof(F2A)=Sof(F1A)=1-FVAR(3)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(3)
 Sof(F9A)=Sof(F7A)=Sof(F8A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(F14A)=Sof(F13A)=Sof(F15A)=1-FVAR(5)
 Sof(F14)=Sof(F13)=Sof(F15)=FVAR(5)
 Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(F19)=Sof(F20)=Sof(F21)=1-FVAR(6)
 Sof(F16)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(F17)=Sof(F18)=FVAR(6)
5.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C12(H12), C7(H7), C22(H22), C2(H2), C27(H27)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14C,H14D,H14E), C24(H24A,H24B,H24C), C20(H20A,H20B,
 H20C), C10(H10A,H10B,H10C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_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
Mn2 Mn 0.21771(3) 0.20502(3) 0.76940(2) 0.01541(8) Uani 1 1 d . . . . .
Mn1 Mn 0.48090(3) 0.11103(3) 0.62112(2) 0.01883(8) Uani 1 1 d . . . . .
Mn3 Mn 0.02134(3) 0.44615(3) 0.85746(2) 0.01951(8) Uani 1 1 d . . . . .
O8 O 0.01691(13) 0.27238(13) 0.80102(8) 0.0187(3) Uani 1 1 d . . . . .
O5 O 0.39871(13) 0.09528(12) 0.75639(8) 0.0182(3) Uani 1 1 d . . . . .
O4 O 0.31958(13) 0.24916(12) 0.64234(8) 0.0182(3) Uani 1 1 d . . . . .
O3 O 0.51800(15) 0.18796(13) 0.49844(9) 0.0232(3) Uani 1 1 d . . . . .
O9 O 0.22745(14) 0.38324(12) 0.80788(8) 0.0187(3) Uani 1 1 d . . . . .
O1 O 0.62927(14) -0.02330(13) 0.58452(9) 0.0234(3) Uani 1 1 d . . . . .
O6 O 0.19586(15) 0.14538(13) 0.89462(9) 0.0226(3) Uani 1 1 d . . . . .
O7 O 0.14207(14) 0.06374(13) 0.72575(9) 0.0219(3) Uani 1 1 d . . . . .
F14 F 0.3138(8) 0.7988(8) 0.8132(5) 0.030(3) Uani 0.51(8) 1 d D U P A 1
O10 O 0.10329(15) 0.59787(14) 0.88088(10) 0.0262(3) Uani 1 1 d . . . . .
F7 F 0.3055(18) 0.002(3) 1.0581(13) 0.051(4) Uani 0.45(9) 1 d D U P B 1
O2 O 0.62821(15) 0.20411(14) 0.64085(9) 0.0255(3) Uani 1 1 d . . . . .
O12 O -0.15580(16) 0.52282(15) 0.92550(10) 0.0297(4) Uani 1 1 d . . . . .
F8 F 0.1338(18) -0.0337(15) 1.0242(10) 0.054(4) Uani 0.45(9) 1 d D U P B 1
F4 F 0.486(2) 0.2847(19) 0.3367(10) 0.046(3) Uani 0.54(6) 1 d D U P C 1
F13 F 0.1400(13) 0.8136(13) 0.9032(17) 0.057(4) Uani 0.51(8) 1 d D U P A 1
F6 F 0.532(2) 0.4448(8) 0.3750(11) 0.046(3) Uani 0.54(6) 1 d D U P C 1
O13 O 0.35731(16) -0.01715(15) 0.61054(10) 0.0270(3) Uani 1 1 d D . . . .
H13A H 0.285(2) -0.026(3) 0.6404(17) 0.041 Uiso 1 1 d D U . . .
H13B H 0.376(3) -0.077(2) 0.5861(18) 0.041 Uiso 1 1 d D U . . .
O11 O -0.04329(17) 0.52590(14) 0.75635(10) 0.0290(3) Uani 1 1 d . . . . .
O14 O 0.02241(17) 0.33082(15) 0.96235(9) 0.0287(3) Uani 1 1 d D . . . .
H14A H 0.069(3) 0.268(2) 0.959(2) 0.043 Uiso 1 1 d D U . . .
H14B H -0.005(3) 0.340(3) 1.0111(12) 0.043 Uiso 1 1 d D U . . .
F9 F 0.150(3) 0.1350(18) 1.0557(15) 0.047(4) Uani 0.45(9) 1 d D U P B 1
F1 F 0.7930(7) 0.3424(4) 0.6692(2) 0.0400(10) Uani 0.785(19) 1 d D U P D 1
F15 F 0.314(3) 0.7401(17) 0.9344(14) 0.073(4) Uani 0.51(8) 1 d D U P A 1
F2 F 0.7752(7) 0.3826(6) 0.5463(4) 0.0495(12) Uani 0.785(19) 1 d D U P D 1
F5 F 0.6622(9) 0.2936(13) 0.3718(8) 0.042(2) Uani 0.54(6) 1 d D U P C 1
F3 F 0.9412(3) 0.2762(4) 0.5735(6) 0.0635(18) Uani 0.785(19) 1 d D U P D 1
F12 F 0.0630(4) -0.0916(3) 0.6381(2) 0.0462(10) Uani 0.655(8) 1 d D U P E 1
C16 C 0.0271(2) 0.03997(18) 0.74218(12) 0.0202(4) Uani 1 1 d . . . . .
C11 C 0.44673(19) 0.03141(18) 0.80891(12) 0.0188(4) Uani 1 1 d . . . . .
C17 C -0.0813(2) 0.10666(19) 0.77939(13) 0.0219(4) Uani 1 1 d . . . . .
H17 H -0.161104 0.074471 0.786545 0.026 Uiso 1 1 calc R U . . .
F10 F -0.1162(2) -0.0977(3) 0.7210(3) 0.0425(11) Uani 0.655(8) 1 d D U P E 1
C12 C 0.3888(2) 0.02157(18) 0.89215(13) 0.0212(4) Uani 1 1 d . . . . .
H12 H 0.434438 -0.025354 0.926651 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3709(2) 0.3598(2) 0.51667(13) 0.0246(4) Uani 1 1 d . . . . .
H7 H 0.350453 0.432023 0.489350 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4729(2) 0.28714(19) 0.47628(12) 0.0219(4) Uani 1 1 d . . . . .
C18 C -0.08285(19) 0.21866(19) 0.80758(12) 0.0200(4) Uani 1 1 d . . . . .
C13 C 0.2707(2) 0.07506(18) 0.92714(12) 0.0209(4) Uani 1 1 d . . . . .
C1 C 0.7444(2) -0.01011(19) 0.55442(13) 0.0228(4) Uani 1 1 d . . . . .
C19 C 0.0087(2) -0.0804(2) 0.71532(13) 0.0242(4) Uani 1 1 d D . . . .
C22 C 0.3262(2) 0.55030(19) 0.82686(14) 0.0249(4) Uani 1 1 d . . . . .
H22 H 0.406119 0.583051 0.816695 0.030 Uiso 1 1 calc R U . . .
C15 C 0.2163(2) 0.0444(2) 1.01734(13) 0.0254(4) Uani 1 1 d D . . . .
C3 C 0.7414(2) 0.1896(2) 0.59918(13) 0.0227(4) Uani 1 1 d . . . . .
C21 C 0.3281(2) 0.43447(19) 0.80678(12) 0.0210(4) Uani 1 1 d . . . . .
F16 F -0.3137(3) 0.6803(3) 1.02066(16) 0.0494(7) Uani 0.656(3) 1 d . U P F 1
C2 C 0.8030(2) 0.0940(2) 0.55817(15) 0.0278(5) Uani 1 1 d . . . . .
H2 H 0.889988 0.097706 0.530664 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2955(2) 0.33602(18) 0.59429(12) 0.0200(4) Uani 1 1 d . . . . .
C4 C 0.8260(2) -0.1112(2) 0.51215(15) 0.0275(5) Uani 1 1 d . . . . .
H4A H 0.892212 -0.140109 0.541792 0.041 Uiso 1 1 calc R U . . .
H4B H 0.866550 -0.085180 0.456751 0.041 Uiso 1 1 calc R U . . .
H4C H 0.772170 -0.174180 0.510414 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2182(2) 0.62151(19) 0.86025(12) 0.0238(4) Uani 1 1 d . . . . .
C9 C 0.5385(2) 0.3300(2) 0.38991(14) 0.0288(5) Uani 1 1 d D . . . .
C14 C 0.5723(2) -0.0385(2) 0.77899(14) 0.0268(5) Uani 1 1 d . . . . .
H14C H 0.560848 -0.096540 0.742566 0.040 Uiso 1 1 calc R U . . .
H14D H 0.602328 -0.078504 0.825226 0.040 Uiso 1 1 calc R U . . .
H14E H 0.635553 0.013925 0.749656 0.040 Uiso 1 1 calc R U . . .
C26 C -0.1414(3) 0.5938(2) 0.75319(17) 0.0326(5) Uani 1 1 d . . . . .
C24 C 0.4550(2) 0.3658(2) 0.78234(16) 0.0303(5) Uani 1 1 d . . . . .
H24A H 0.457272 0.294522 0.817800 0.045 Uiso 1 1 calc R U . . .
H24B H 0.523175 0.413109 0.787137 0.045 Uiso 1 1 calc R U . . .
H24C H 0.467834 0.344560 0.726050 0.045 Uiso 1 1 calc R U . . .
C20 C -0.2088(2) 0.2788(2) 0.84865(15) 0.0272(5) Uani 1 1 d . . . . .
H20A H -0.209921 0.285434 0.906025 0.041 Uiso 1 1 calc R U . . .
H20B H -0.278414 0.233067 0.844020 0.041 Uiso 1 1 calc R U . . .
H20C H -0.220320 0.357016 0.822704 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2428(3) 0.7457(2) 0.87792(14) 0.0298(5) Uani 1 1 d D . . . .
C10 C 0.1799(2) 0.4181(2) 0.62362(13) 0.0277(5) Uani 1 1 d . . . . .
H10A H 0.109602 0.373413 0.653560 0.042 Uiso 1 1 calc R U . . .
H10B H 0.154247 0.461874 0.577132 0.042 Uiso 1 1 calc R U . . .
H10C H 0.200032 0.472778 0.659379 0.042 Uiso 1 1 calc R U . . .
C28 C -0.2379(2) 0.5914(2) 0.89937(18) 0.0333(5) Uani 1 1 d . . . . .
F11 F 0.0533(5) -0.1632(2) 0.7586(3) 0.0576(15) Uani 0.655(8) 1 d D U P E 1
C5 C 0.8146(2) 0.2980(2) 0.59452(16) 0.0290(5) Uani 1 1 d D . . . .
C27 C -0.2389(3) 0.6276(2) 0.81947(18) 0.0352(6) Uani 1 1 d . . . . .
H27 H -0.309736 0.678064 0.809171 0.042 Uiso 1 1 calc R U . . .
C30 C -0.3500(3) 0.6368(3) 0.9654(2) 0.0452(7) Uani 1 1 d . . . . .
H30A H -0.429022 0.643567 0.945328 0.068 Uiso 0.344(3) 1 calc R U P F 2
H30B H -0.334374 0.713685 0.980148 0.068 Uiso 0.344(3) 1 calc R U P F 2
H30C H -0.358719 0.582130 1.013266 0.068 Uiso 0.344(3) 1 calc R U P F 2
C29 C -0.1512(3) 0.6411(2) 0.6683(2) 0.0457(7) Uani 1 1 d . . . . .
H29A H -0.136874 0.576191 0.632285 0.069 Uiso 0.656(3) 1 calc R U P F 1
H29B H -0.086457 0.696425 0.647870 0.069 Uiso 0.656(3) 1 calc R U P F 1
H29C H -0.236661 0.681047 0.670110 0.069 Uiso 0.656(3) 1 calc R U P F 1
F17 F -0.4272(3) 0.7227(4) 0.9341(2) 0.0881(15) Uani 0.656(3) 1 d . U P F 1
F18 F -0.4192(4) 0.5531(4) 0.9944(3) 0.0934(15) Uani 0.656(3) 1 d . U P F 1
F10A F -0.0753(7) -0.1370(5) 0.7667(4) 0.049(3) Uani 0.345(8) 1 d D U P E 2
F11A F 0.1200(6) -0.1551(5) 0.7100(6) 0.048(2) Uani 0.345(8) 1 d D U P E 2
F12A F -0.0124(12) -0.0720(5) 0.6445(5) 0.058(3) Uani 0.345(8) 1 d D U P E 2
F19 F -0.2418(5) 0.7399(4) 0.6811(3) 0.0421(12) Uani 0.344(3) 1 d . U P F 2
F20 F -0.0448(5) 0.6813(5) 0.6378(3) 0.0515(15) Uani 0.344(3) 1 d . U P F 2
F21 F -0.1930(10) 0.5704(5) 0.6375(4) 0.098(3) Uani 0.344(3) 1 d . U P F 2
F6A F 0.502(3) 0.4418(11) 0.3735(13) 0.051(4) Uani 0.46(6) 1 d D U P C 2
F4A F 0.512(3) 0.270(2) 0.3340(12) 0.051(4) Uani 0.46(6) 1 d D U P C 2
F5A F 0.6638(11) 0.321(3) 0.3825(15) 0.064(4) Uani 0.46(6) 1 d D U P C 2
F3A F 0.9240(16) 0.2944(13) 0.5347(11) 0.045(4) Uani 0.215(19) 1 d D U P D 2
F2A F 0.750(3) 0.382(2) 0.5618(17) 0.0495(12) Uani 0.215(19) 1 d D U P D 2
F1A F 0.8386(19) 0.3272(14) 0.6565(9) 0.0400(10) Uani 0.215(19) 1 d D U P D 2
F9A F 0.174(3) 0.1394(14) 1.0574(14) 0.050(4) Uani 0.55(9) 1 d D U P B 2
F7A F 0.3029(13) -0.013(2) 1.0543(10) 0.043(3) Uani 0.55(9) 1 d D U P B 2
F8A F 0.1241(11) -0.0259(11) 1.0274(7) 0.043(3) Uani 0.55(9) 1 d D U P B 2
F14A F 0.3231(17) 0.7929(13) 0.8158(8) 0.073(5) Uani 0.49(8) 1 d D U P A 2
F13A F 0.1350(12) 0.8158(13) 0.8923(12) 0.040(3) Uani 0.49(8) 1 d D U P A 2
F15A F 0.2931(13) 0.7417(14) 0.9426(6) 0.039(3) Uani 0.49(8) 1 d D U P A 2


_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
Mn2 O8 2.1799(14) . ?
Mn2 O5 2.1860(14) . ?
Mn2 O4 2.2308(14) . ?
Mn2 O9 2.2215(14) . ?
Mn2 O6 2.1492(14) . ?
Mn2 O7 2.1446(15) . ?
Mn1 O5 2.2644(14) . ?
Mn1 O4 2.2150(14) . ?
Mn1 O3 2.1639(15) . ?
Mn1 O1 2.1246(15) . ?
Mn1 O2 2.1048(16) . ?
Mn1 O13 2.1313(16) . ?
Mn3 O8 2.2944(15) . ?
Mn3 O9 2.2513(14) . ?
Mn3 O10 2.1399(16) . ?
Mn3 O12 2.1344(16) . ?
Mn3 O11 2.1061(16) . ?
Mn3 O14 2.1370(16) . ?
O8 C18 1.274(3) . ?
O5 C11 1.277(2) . ?
O4 C8 1.283(3) . ?
O3 C6 1.258(3) . ?
O9 C21 1.283(3) . ?
O1 C1 1.249(3) . ?
O6 C13 1.268(3) . ?
O7 C16 1.260(3) . ?
F14 C25 1.332(7) . ?
O10 C23 1.259(3) . ?
F7 C15 1.339(11) . ?
O2 C3 1.264(3) . ?
O12 C28 1.257(3) . ?
F8 C15 1.309(9) . ?
F4 C9 1.329(9) . ?
F13 C25 1.294(10) . ?
F6 C9 1.324(10) . ?
O13 H13A 0.833(18) . ?
O13 H13B 0.820(18) . ?
O11 C26 1.256(3) . ?
O14 H14A 0.839(18) . ?
O14 H14B 0.824(18) . ?
F9 C15 1.329(11) . ?
F1 C5 1.365(5) . ?
F15 C25 1.347(11) . ?
F2 C5 1.321(5) . ?
F5 C9 1.327(8) . ?
F3 C5 1.330(4) . ?
F12 C19 1.318(4) . ?
C16 C17 1.380(3) . ?
C16 C19 1.538(3) . ?
C11 C12 1.409(3) . ?
C11 C14 1.503(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(3) . ?
F10 C19 1.360(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.390(3) . ?
C7 C8 1.404(3) . ?
C6 C9 1.542(3) . ?
C18 C20 1.501(3) . ?
C13 C15 1.536(3) . ?
C1 C2 1.424(3) . ?
C1 C4 1.508(3) . ?
C19 F11 1.278(3) . ?
C19 F10A 1.296(5) . ?
C19 F11A 1.390(5) . ?
C19 F12A 1.267(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.399(3) . ?
C22 C23 1.386(3) . ?
C15 F9A 1.318(10) . ?
C15 F7A 1.330(8) . ?
C15 F8A 1.318(8) . ?
C3 C2 1.376(3) . ?
C3 C5 1.532(3) . ?
C21 C24 1.495(3) . ?
F16 C30 1.251(4) . ?
C2 H2 0.9500 . ?
C8 C10 1.496(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C23 C25 1.545(3) . ?
C9 F6A 1.332(10) . ?
C9 F4A 1.317(11) . ?
C9 F5A 1.319(11) . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C26 C27 1.401(4) . ?
C26 C29 1.522(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 F14A 1.321(9) . ?
C25 F13A 1.328(8) . ?
C25 F15A 1.326(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C28 C27 1.389(4) . ?
C28 C30 1.527(4) . ?
C5 F3A 1.368(10) . ?
C5 F2A 1.300(16) . ?
C5 F1A 1.219(12) . ?
C27 H27 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 F17 1.379(4) . ?
C30 F18 1.278(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 F19 1.416(6) . ?
C29 F20 1.264(7) . ?
C29 F21 1.179(6) . ?

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
O8 Mn2 O5 164.42(6) . . ?
O8 Mn2 O4 115.24(5) . . ?
O8 Mn2 O9 77.14(5) . . ?
O5 Mn2 O4 76.69(5) . . ?
O5 Mn2 O9 113.61(5) . . ?
O9 Mn2 O4 92.53(5) . . ?
O6 Mn2 O8 86.62(6) . . ?
O6 Mn2 O5 82.80(5) . . ?
O6 Mn2 O4 157.57(6) . . ?
O6 Mn2 O9 87.38(6) . . ?
O7 Mn2 O8 83.18(6) . . ?
O7 Mn2 O5 87.29(6) . . ?
O7 Mn2 O4 88.70(6) . . ?
O7 Mn2 O9 158.78(6) . . ?
O7 Mn2 O6 99.41(6) . . ?
O4 Mn1 O5 75.43(5) . . ?
O3 Mn1 O5 158.65(6) . . ?
O3 Mn1 O4 84.09(5) . . ?
O1 Mn1 O5 111.40(6) . . ?
O1 Mn1 O4 171.86(6) . . ?
O1 Mn1 O3 89.52(6) . . ?
O1 Mn1 O13 84.25(6) . . ?
O2 Mn1 O5 90.09(6) . . ?
O2 Mn1 O4 99.78(6) . . ?
O2 Mn1 O3 87.45(6) . . ?
O2 Mn1 O1 84.92(6) . . ?
O2 Mn1 O13 166.75(7) . . ?
O13 Mn1 O5 86.78(6) . . ?
O13 Mn1 O4 91.89(6) . . ?
O13 Mn1 O3 100.06(6) . . ?
O9 Mn3 O8 74.26(5) . . ?
O10 Mn3 O8 156.47(6) . . ?
O10 Mn3 O9 82.96(6) . . ?
O12 Mn3 O8 117.10(6) . . ?
O12 Mn3 O9 166.40(6) . . ?
O12 Mn3 O10 86.28(7) . . ?
O12 Mn3 O14 85.50(7) . . ?
O11 Mn3 O8 85.84(6) . . ?
O11 Mn3 O9 104.65(6) . . ?
O11 Mn3 O10 94.44(7) . . ?
O11 Mn3 O12 84.41(7) . . ?
O11 Mn3 O14 157.69(7) . . ?
O14 Mn3 O8 81.15(6) . . ?
O14 Mn3 O9 89.21(6) . . ?
O14 Mn3 O10 104.70(7) . . ?
Mn2 O8 Mn3 103.78(6) . . ?
C18 O8 Mn2 129.07(13) . . ?
C18 O8 Mn3 124.90(13) . . ?
Mn2 O5 Mn1 102.64(6) . . ?
C11 O5 Mn2 130.62(13) . . ?
C11 O5 Mn1 126.63(13) . . ?
Mn1 O4 Mn2 102.80(6) . . ?
C8 O4 Mn2 129.07(13) . . ?
C8 O4 Mn1 128.04(13) . . ?
C6 O3 Mn1 125.66(13) . . ?
Mn2 O9 Mn3 103.86(6) . . ?
C21 O9 Mn2 127.60(13) . . ?
C21 O9 Mn3 128.39(13) . . ?
C1 O1 Mn1 126.59(14) . . ?
C13 O6 Mn2 128.54(14) . . ?
C16 O7 Mn2 126.80(13) . . ?
C23 O10 Mn3 128.60(14) . . ?
C3 O2 Mn1 121.76(14) . . ?
C28 O12 Mn3 127.52(17) . . ?
Mn1 O13 H13A 126(2) . . ?
Mn1 O13 H13B 128(2) . . ?
H13A O13 H13B 105(3) . . ?
C26 O11 Mn3 130.00(17) . . ?
Mn3 O14 H14A 120(2) . . ?
Mn3 O14 H14B 132(2) . . ?
H14A O14 H14B 107(3) . . ?
O7 C16 C17 129.1(2) . . ?
O7 C16 C19 113.66(18) . . ?
C17 C16 C19 117.26(19) . . ?
O5 C11 C12 124.21(19) . . ?
O5 C11 C14 117.28(18) . . ?
C12 C11 C14 118.50(18) . . ?
C16 C17 H17 117.4 . . ?
C16 C17 C18 125.1(2) . . ?
C18 C17 H17 117.4 . . ?
C11 C12 H12 117.6 . . ?
C13 C12 C11 124.74(19) . . ?
C13 C12 H12 117.6 . . ?
C6 C7 H7 117.1 . . ?
C6 C7 C8 125.8(2) . . ?
C8 C7 H7 117.1 . . ?
O3 C6 C7 129.6(2) . . ?
O3 C6 C9 113.92(19) . . ?
C7 C6 C9 116.47(19) . . ?
O8 C18 C17 123.89(19) . . ?
O8 C18 C20 117.52(19) . . ?
C17 C18 C20 118.59(19) . . ?
O6 C13 C12 128.99(19) . . ?
O6 C13 C15 113.39(19) . . ?
C12 C13 C15 117.58(19) . . ?
O1 C1 C2 124.0(2) . . ?
O1 C1 C4 117.7(2) . . ?
C2 C1 C4 118.30(19) . . ?
F12 C19 C16 110.9(2) . . ?
F12 C19 F10 104.5(3) . . ?
F10 C19 C16 113.3(2) . . ?
F11 C19 F12 110.0(3) . . ?
F11 C19 C16 111.3(2) . . ?
F11 C19 F10 106.5(3) . . ?
F10A C19 C16 114.1(3) . . ?
F10A C19 F11A 102.8(4) . . ?
F11A C19 C16 110.8(3) . . ?
F12A C19 C16 110.9(3) . . ?
F12A C19 F10A 112.5(5) . . ?
F12A C19 F11A 105.1(5) . . ?
C21 C22 H22 117.1 . . ?
C23 C22 H22 117.1 . . ?
C23 C22 C21 125.8(2) . . ?
F7 C15 C13 113.7(10) . . ?
F8 C15 F7 108.2(13) . . ?
F8 C15 F9 104.7(15) . . ?
F8 C15 C13 109.4(7) . . ?
F9 C15 F7 107.8(17) . . ?
F9 C15 C13 112.5(12) . . ?
F9A C15 C13 111.2(11) . . ?
F9A C15 F7A 105.9(15) . . ?
F9A C15 F8A 110.0(14) . . ?
F7A C15 C13 112.9(7) . . ?
F8A C15 C13 111.5(5) . . ?
F8A C15 F7A 104.9(10) . . ?
O2 C3 C2 129.4(2) . . ?
O2 C3 C5 112.33(19) . . ?
C2 C3 C5 118.3(2) . . ?
O9 C21 C22 124.1(2) . . ?
O9 C21 C24 117.68(19) . . ?
C22 C21 C24 118.2(2) . . ?
C1 C2 H2 118.0 . . ?
C3 C2 C1 124.0(2) . . ?
C3 C2 H2 118.0 . . ?
O4 C8 C7 124.50(19) . . ?
O4 C8 C10 117.55(18) . . ?
C7 C8 C10 117.95(19) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O10 C23 C22 129.1(2) . . ?
O10 C23 C25 115.4(2) . . ?
C22 C23 C25 115.5(2) . . ?
F4 C9 C6 109.1(9) . . ?
F6 C9 F4 107.7(13) . . ?
F6 C9 F5 105.7(10) . . ?
F6 C9 C6 115.8(9) . . ?
F5 C9 F4 106.1(10) . . ?
F5 C9 C6 111.9(6) . . ?
F6A C9 C6 112.0(10) . . ?
F4A C9 C6 112.2(11) . . ?
F4A C9 F6A 106.6(15) . . ?
F4A C9 F5A 108.9(13) . . ?
F5A C9 C6 109.6(9) . . ?
F5A C9 F6A 107.3(12) . . ?
C11 C14 H14C 109.5 . . ?
C11 C14 H14D 109.5 . . ?
C11 C14 H14E 109.5 . . ?
H14C C14 H14D 109.5 . . ?
H14C C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
O11 C26 C27 126.0(2) . . ?
O11 C26 C29 114.9(3) . . ?
C27 C26 C29 119.2(2) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F14 C25 F15 104.1(13) . . ?
F14 C25 C23 111.5(4) . . ?
F13 C25 F14 108.3(10) . . ?
F13 C25 F15 107.4(12) . . ?
F13 C25 C23 114.5(9) . . ?
F15 C25 C23 110.4(8) . . ?
F14A C25 C23 110.8(6) . . ?
F14A C25 F13A 108.1(11) . . ?
F14A C25 F15A 108.2(9) . . ?
F13A C25 C23 111.5(8) . . ?
F15A C25 C23 110.4(7) . . ?
F15A C25 F13A 107.8(11) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O12 C28 C27 128.1(2) . . ?
O12 C28 C30 114.1(3) . . ?
C27 C28 C30 117.8(2) . . ?
F1 C5 C3 110.1(3) . . ?
F2 C5 F1 106.1(4) . . ?
F2 C5 F3 110.4(4) . . ?
F2 C5 C3 111.6(4) . . ?
F3 C5 F1 104.1(3) . . ?
F3 C5 C3 113.9(2) . . ?
F3A C5 C3 112.6(6) . . ?
F2A C5 C3 106.0(16) . . ?
F2A C5 F3A 97.7(13) . . ?
F1A C5 C3 118.4(7) . . ?
F1A C5 F3A 109.0(8) . . ?
F1A C5 F2A 111.1(18) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 C26 123.7(2) . . ?
C28 C27 H27 118.1 . . ?
F16 C30 C28 112.2(2) . . ?
F16 C30 F17 107.0(3) . . ?
F16 C30 F18 110.5(4) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F17 C30 C28 111.0(3) . . ?
F18 C30 C28 109.1(3) . . ?
F18 C30 F17 107.0(4) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F19 C29 C26 104.4(3) . . ?
F20 C29 C26 105.0(3) . . ?
F20 C29 F19 105.6(4) . . ?
F21 C29 C26 108.6(4) . . ?
F21 C29 F19 108.8(5) . . ?
F21 C29 F20 122.9(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O13 H13A O7 0.833(18) 2.11(3) 2.799(2) 140(3) . yes
O13 H13B O3 0.820(18) 2.05(2) 2.825(2) 157(3) 2_656 yes
O14 H14A O6 0.839(18) 2.05(2) 2.818(2) 153(3) . yes
O14 H14B O10 0.824(18) 2.04(2) 2.838(2) 164(3) 2_567 yes
O14 H14B F13 0.824(18) 2.56(4) 3.04(2) 118(3) 2_567 yes

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
Mn2 O8 C18 C17 -13.3(3) . . . . ?
Mn2 O8 C18 C20 166.10(14) . . . . ?
Mn2 O5 C11 C12 -2.0(3) . . . . ?
Mn2 O5 C11 C14 177.17(14) . . . . ?
Mn2 O4 C8 C7 175.79(16) . . . . ?
Mn2 O4 C8 C10 -3.4(3) . . . . ?
Mn2 O9 C21 C22 175.38(15) . . . . ?
Mn2 O9 C21 C24 -4.5(3) . . . . ?
Mn2 O6 C13 C12 3.1(3) . . . . ?
Mn2 O6 C13 C15 -174.49(14) . . . . ?
Mn2 O7 C16 C17 12.4(3) . . . . ?
Mn2 O7 C16 C19 -168.29(13) . . . . ?
Mn1 O5 C11 C12 -177.45(15) . . . . ?
Mn1 O5 C11 C14 1.7(3) . . . . ?
Mn1 O4 C8 C7 -0.3(3) . . . . ?
Mn1 O4 C8 C10 -179.56(14) . . . . ?
Mn1 O3 C6 C7 -15.8(3) . . . . ?
Mn1 O3 C6 C9 167.14(14) . . . . ?
Mn1 O1 C1 C2 16.8(3) . . . . ?
Mn1 O1 C1 C4 -163.68(15) . . . . ?
Mn1 O2 C3 C2 -25.1(3) . . . . ?
Mn1 O2 C3 C5 153.46(15) . . . . ?
Mn3 O8 C18 C17 -173.39(15) . . . . ?
Mn3 O8 C18 C20 6.0(2) . . . . ?
Mn3 O9 C21 C22 -9.7(3) . . . . ?
Mn3 O9 C21 C24 170.39(15) . . . . ?
Mn3 O10 C23 C22 -10.0(3) . . . . ?
Mn3 O10 C23 C25 172.86(14) . . . . ?
Mn3 O12 C28 C27 5.3(4) . . . . ?
Mn3 O12 C28 C30 -175.99(17) . . . . ?
Mn3 O11 C26 C27 -4.6(4) . . . . ?
Mn3 O11 C26 C29 175.73(17) . . . . ?
O5 C11 C12 C13 3.0(3) . . . . ?
O3 C6 C9 F4 83.5(11) . . . . ?
O3 C6 C9 F6 -154.9(11) . . . . ?
O3 C6 C9 F5 -33.7(9) . . . . ?
O3 C6 C9 F6A -170.2(18) . . . . ?
O3 C6 C9 F4A 70.0(16) . . . . ?
O3 C6 C9 F5A -51.2(19) . . . . ?
O1 C1 C2 C3 3.7(4) . . . . ?
O6 C13 C15 F7 -160.1(17) . . . . ?
O6 C13 C15 F8 78.8(11) . . . . ?
O6 C13 C15 F9 -37.2(18) . . . . ?
O6 C13 C15 F9A -50.2(16) . . . . ?
O6 C13 C15 F7A -169.2(13) . . . . ?
O6 C13 C15 F8A 73.0(7) . . . . ?
O7 C16 C17 C18 -0.4(4) . . . . ?
O7 C16 C19 F12 -52.8(3) . . . . ?
O7 C16 C19 F10 -169.9(3) . . . . ?
O7 C16 C19 F11 70.1(4) . . . . ?
O7 C16 C19 F10A 140.2(5) . . . . ?
O7 C16 C19 F11A 24.7(5) . . . . ?
O7 C16 C19 F12A -91.6(7) . . . . ?
O10 C23 C25 F14 -130.9(4) . . . . ?
O10 C23 C25 F13 -7.5(14) . . . . ?
O10 C23 C25 F15 113.9(16) . . . . ?
O10 C23 C25 F14A -136.8(11) . . . . ?
O10 C23 C25 F13A -16.4(10) . . . . ?
O10 C23 C25 F15A 103.3(7) . . . . ?
O2 C3 C2 C1 1.4(4) . . . . ?
O2 C3 C5 F1 44.1(4) . . . . ?
O2 C3 C5 F2 -73.5(4) . . . . ?
O2 C3 C5 F3 160.6(6) . . . . ?
O2 C3 C5 F3A -165.1(12) . . . . ?
O2 C3 C5 F2A -59.3(14) . . . . ?
O2 C3 C5 F1A 66.2(11) . . . . ?
O12 C28 C27 C26 -2.2(4) . . . . ?
O12 C28 C30 F16 52.4(4) . . . . ?
O12 C28 C30 F17 172.1(3) . . . . ?
O12 C28 C30 F18 -70.3(4) . . . . ?
O11 C26 C27 C28 1.7(4) . . . . ?
O11 C26 C29 F19 -162.0(3) . . . . ?
O11 C26 C29 F20 -51.1(4) . . . . ?
O11 C26 C29 F21 82.0(6) . . . . ?
C16 C17 C18 O8 0.8(3) . . . . ?
C16 C17 C18 C20 -178.6(2) . . . . ?
C11 C12 C13 O6 -3.8(4) . . . . ?
C11 C12 C13 C15 173.8(2) . . . . ?
C17 C16 C19 F12 126.6(3) . . . . ?
C17 C16 C19 F10 9.5(3) . . . . ?
C17 C16 C19 F11 -110.5(4) . . . . ?
C17 C16 C19 F10A -40.4(5) . . . . ?
C17 C16 C19 F11A -155.9(5) . . . . ?
C17 C16 C19 F12A 87.8(7) . . . . ?
C12 C13 C15 F7 22.0(17) . . . . ?
C12 C13 C15 F8 -99.1(11) . . . . ?
C12 C13 C15 F9 144.9(18) . . . . ?
C12 C13 C15 F9A 131.9(16) . . . . ?
C12 C13 C15 F7A 12.9(13) . . . . ?
C12 C13 C15 F8A -104.9(7) . . . . ?
C7 C6 C9 F4 -94.0(11) . . . . ?
C7 C6 C9 F6 27.6(11) . . . . ?
C7 C6 C9 F5 148.8(8) . . . . ?
C7 C6 C9 F6A 12.4(18) . . . . ?
C7 C6 C9 F4A -107.5(16) . . . . ?
C7 C6 C9 F5A 131.3(19) . . . . ?
C6 C7 C8 O4 8.1(4) . . . . ?
C6 C7 C8 C10 -172.6(2) . . . . ?
C19 C16 C17 C18 -179.76(19) . . . . ?
C22 C23 C25 F14 51.6(5) . . . . ?
C22 C23 C25 F13 175.0(14) . . . . ?
C22 C23 C25 F15 -63.7(16) . . . . ?
C22 C23 C25 F14A 45.6(11) . . . . ?
C22 C23 C25 F13A 166.0(10) . . . . ?
C22 C23 C25 F15A -74.2(7) . . . . ?
C21 C22 C23 O10 1.9(4) . . . . ?
C21 C22 C23 C25 179.1(2) . . . . ?
C2 C3 C5 F1 -137.2(4) . . . . ?
C2 C3 C5 F2 105.2(4) . . . . ?
C2 C3 C5 F3 -20.7(6) . . . . ?
C2 C3 C5 F3A 13.7(12) . . . . ?
C2 C3 C5 F2A 119.4(14) . . . . ?
C2 C3 C5 F1A -115.1(11) . . . . ?
C8 C7 C6 O3 0.8(4) . . . . ?
C8 C7 C6 C9 177.8(2) . . . . ?
C4 C1 C2 C3 -175.8(2) . . . . ?
C23 C22 C21 O9 8.7(4) . . . . ?
C23 C22 C21 C24 -171.4(2) . . . . ?
C14 C11 C12 C13 -176.1(2) . . . . ?
C5 C3 C2 C1 -177.1(2) . . . . ?
C27 C26 C29 F19 18.3(4) . . . . ?
C27 C26 C29 F20 129.2(4) . . . . ?
C27 C26 C29 F21 -97.7(6) . . . . ?
C27 C28 C30 F16 -128.7(3) . . . . ?
C27 C28 C30 F17 -9.0(4) . . . . ?
C27 C28 C30 F18 108.6(4) . . . . ?
C30 C28 C27 C26 179.1(2) . . . . ?
C29 C26 C27 C28 -178.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.962
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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_rb24064-rev2b
_database_code_depnum_ccdc_archive 'CCDC 2441295'
loop_
_audit_author_name
_audit_author_address
'Rene Boere'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2025-07-07 deposited with the CCDC.	2025-08-20 downloaded from the CCDC.
;
_audit_creation_date             2025-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H12 F6 Mn O6, H2 O'
_chemical_formula_sum            'C10 H14 F6 Mn O7'
_chemical_formula_weight         415.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H14F6MnO7
_chemical_oxdiff_usercomment     
'One ugly needle from an aggreage of mostly plates.'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.9445(8)
_cell_length_b                   6.9902(5)
_cell_length_c                   21.9193(19)
_cell_angle_alpha                90
_cell_angle_beta                 102.495(8)
_cell_angle_gamma                90
_cell_volume                     1637.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4991
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      67.7770
_cell_measurement_theta_min      4.1150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.482
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             836
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 -1 0.2205
-2 -1 1 0.2205
1 -1 -2 0.0228
-1 1 2 0.0228
1 -1 1 0.0491
-1 1 -1 0.0491
0 0 -1 0.0518
0 0 1 0.0488
3 -3 6 0.0549

_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9992 0.9992 -1.0096 -0.0302 0.0497 0.3538
-1.9992 -0.9992 1.0096 0.0302 -0.0497 -0.3538
0.9988 -0.9998 -2.0010 -0.2099 0.1804 -0.0659
-0.9988 0.9998 2.0010 0.2099 -0.1804 0.0659
1.0004 -1.0000 1.0006 -0.0145 0.2720 -0.0678
-1.0004 1.0000 -1.0006 0.0145 -0.2720 0.0678
0.0007 0.0004 -0.9995 -0.0650 -0.0304 0.0008
-0.0007 -0.0004 0.9995 0.0650 0.0304 -0.0008
2.9993 -3.0014 6.0002 0.1515 0.9071 -0.2056

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13112
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.745
_diffrn_reflns_theta_min         4.132
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -35.00   0.50    8.00    --  -38.50 -38.00-180.00  140
  2  ω   -105.00 -35.00   0.50    8.00    --  -38.50 -38.00  90.00  140
  3  ω    -62.00  26.00   0.50    8.00    --  -38.50  77.00-150.00  176
  4  ω   -101.00 -25.00   0.50    8.00    --  -38.50 -61.00-105.45  152
  5  ω    -42.00  28.00   0.50    8.00    --  -38.50  38.00 -90.00  140
  6  ω     34.00 104.00   0.50    8.00    --   47.06-136.00 173.00  140
  7  ω    107.00 178.00   0.50   16.00    --  111.00  25.00  60.00  142
  8  ω    105.00 175.00   0.50   16.00    --  111.00  50.00 120.00  140
  9  ω     47.00 117.00   0.50   16.00    --  111.00 -50.00 -60.00  140
 10  ω    105.00 175.00   0.50   16.00    --  111.00  50.00 120.00  140
 11  ω     47.00 117.00   0.50   16.00    --  111.00 -50.00 -30.00  140
 12  ω     42.00 115.00   0.50   16.00    --  111.00 -25.00 120.00  146
 13  ω     43.00 115.00   0.50   16.00    --  111.00 -28.00  -4.22  144
 14  ω     43.00 119.00   0.50   16.00    --  111.00 -16.00 172.00  152
 15  ω    108.00 177.00   0.50   16.00    --  111.00  38.00 -90.00  138
 16  ω    108.00 177.00   0.50   16.00    --  111.00  38.00 -90.00  138
 17  ω    108.00 177.00   0.50   16.00    --  111.00  38.00 150.00  138
 18  ω     42.00 115.00   0.50   16.00    --  111.00 -25.00 -90.00  146
 19  ω     42.00 115.00   0.50   16.00    --  111.00 -25.00-150.00  146
 20  ω     61.00 146.00   0.50   16.00    --  111.00 178.00   0.00  170
 21  ω     46.00 109.00   0.50   16.00    --  111.00-111.00-150.00  126
 22  ω     47.00 117.00   0.50   16.00    --  111.00 -50.00  60.00  140
 23  ω     47.00 117.00   0.50   16.00    --  111.00 -50.00 120.00  140
 24  ω     53.00  84.00   0.50   16.00    --  111.00 -50.00  30.00   62
 25  ω     48.00  78.00   0.50   16.00    --  111.00 -50.00  90.00   60
 26  ω     42.00  68.00   0.50   16.00    --  111.00  -5.00-111.85   52
 27  ω     77.00 105.00   0.50   16.00    --  111.00  -5.00-111.85   56
 28  ω    113.00 138.00   0.50   16.00    --  111.00  -5.00-111.85   50
 29  ω     52.00 102.00   0.50   16.00    --  111.00 -38.00-150.00  100
 30  ω    130.00 174.00   0.50   16.00    --  111.00  77.00-120.00   88
 31  ω     42.00  68.00   0.50   16.00    --  111.00 -12.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0146945000
_diffrn_orient_matrix_UB_12      0.0649735000
_diffrn_orient_matrix_UB_13      0.0650931000
_diffrn_orient_matrix_UB_21      0.1072875000
_diffrn_orient_matrix_UB_22      -0.1341676000
_diffrn_orient_matrix_UB_23      0.0304430000
_diffrn_orient_matrix_UB_31      0.0954037000
_diffrn_orient_matrix_UB_32      0.1625537000
_diffrn_orient_matrix_UB_33      -0.0006496000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2246
_reflns_number_total             2937
_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       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2937
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0891
_refine_ls_restrained_S_all      1.071
_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)+(0.1602P)²+4.5236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2354
_refine_ls_wR_factor_ref         0.2524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1S-H1SB = O1S-H1SA = O5-H5A = O5-H5B
 0.84 with sigma of 0.02
 O6-H6A = O6-H6B
 0.84 with sigma of 0.02
 Mn1-H6A \\sim Mn1-H6B
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7)
3.b Idealised Me refined as rotating group:
 C5(H5C,H5D,H5E), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_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
Mn1 Mn 0.29689(9) 0.41349(13) 0.25969(5) 0.0213(4) Uani 1 1 d D . . . .
F1 F 0.3960(4) 0.7351(7) 0.0768(2) 0.0478(12) Uani 1 1 d . . . . .
O1 O 0.2646(4) 0.2659(6) 0.3413(2) 0.0255(10) Uani 1 1 d . . . . .
C1 C 0.2759(6) 0.3416(9) 0.3941(3) 0.0225(13) Uani 1 1 d . . . . .
F2 F 0.2822(5) 0.9139(6) 0.1207(2) 0.0479(12) Uani 1 1 d . . . . .
O2 O 0.4159(4) 0.5924(6) 0.3272(2) 0.0275(10) Uani 1 1 d . . . . .
C2 C 0.3425(7) 0.5085(10) 0.4175(3) 0.0281(15) Uani 1 1 d . . . . .
H2 H 0.340573 0.547804 0.458791 0.034 Uiso 1 1 calc R U . . .
F3 F 0.2006(5) 0.7688(7) 0.0352(2) 0.0486(12) Uani 1 1 d . . . . .
O3 O 0.3333(4) 0.5666(6) 0.1806(2) 0.0241(10) Uani 1 1 d . . . . .
C3 C 0.4121(6) 0.6211(10) 0.3833(3) 0.0277(14) Uani 1 1 d . . . . .
F4 F 0.2700(6) 0.0689(7) 0.4551(3) 0.0588(15) Uani 1 1 d . . . . .
O4 O 0.1720(4) 0.2479(6) 0.1888(2) 0.0243(10) Uani 1 1 d . . . . .
C4 C 0.2124(7) 0.2347(11) 0.4381(4) 0.0355(17) Uani 1 1 d . . . . .
F5 F 0.2075(5) 0.3240(7) 0.4906(2) 0.0526(14) Uani 1 1 d . . . . .
O5 O 0.4434(5) 0.2151(8) 0.2554(2) 0.0341(12) Uani 1 1 d D . . . .
H5A H 0.508(6) 0.191(15) 0.283(3) 0.051 Uiso 1 1 d D U . . .
H5B H 0.463(9) 0.209(15) 0.221(2) 0.051 Uiso 1 1 d D U . . .
C5 C 0.4872(8) 0.7841(12) 0.4154(4) 0.0405(18) Uani 1 1 d . . . . .
H5C H 0.575664 0.764449 0.414925 0.061 Uiso 1 1 calc R U . . .
H5D H 0.477318 0.791655 0.458678 0.061 Uiso 1 1 calc R U . . .
H5E H 0.458036 0.903559 0.393598 0.061 Uiso 1 1 calc R U . . .
F6 F 0.0949(5) 0.1941(8) 0.4105(3) 0.0580(14) Uani 1 1 d . . . . .
O6 O 0.1356(5) 0.5923(6) 0.2625(3) 0.0334(12) Uani 1 1 d D . . . .
H6A H 0.134(7) 0.711(3) 0.261(4) 0.050 Uiso 1 1 d D U . . .
H6B H 0.061(2) 0.559(11) 0.249(4) 0.050 Uiso 1 1 d D U . . .
C6 C 0.2571(6) 0.5791(9) 0.1283(3) 0.0245(14) Uani 1 1 d . . . . .
C7 C 0.1564(6) 0.4642(10) 0.1033(3) 0.0258(14) Uani 1 1 d . . . . .
H7 H 0.107522 0.496695 0.063357 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1206(7) 0.2971(10) 0.1342(3) 0.0289(15) Uani 1 1 d . . . . .
C9 C 0.2832(6) 0.7472(10) 0.0894(3) 0.0293(15) Uani 1 1 d . . . . .
C10 C 0.0136(7) 0.1810(12) 0.1003(4) 0.0371(17) Uani 1 1 d . . . . .
H10A H 0.034333 0.044782 0.105787 0.056 Uiso 1 1 calc R U . . .
H10B H -0.003517 0.213024 0.055749 0.056 Uiso 1 1 calc R U . . .
H10C H -0.060625 0.208448 0.117058 0.056 Uiso 1 1 calc R U . . .
O1S O 0.1158(5) -0.0193(7) 0.2710(2) 0.0317(11) Uani 1 1 d D . . . .
H1SA H 0.131(9) 0.013(15) 0.236(2) 0.048 Uiso 1 1 d D U . . .
H1SB H 0.156(8) 0.040(13) 0.302(3) 0.048 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
Mn1 O1 2.160(5) . ?
Mn1 O2 2.149(5) . ?
Mn1 O3 2.147(4) . ?
Mn1 O4 2.168(4) . ?
Mn1 O5 2.137(5) . ?
Mn1 O6 2.175(5) . ?
F1 C9 1.325(9) . ?
O1 C1 1.254(8) . ?
C1 C2 1.412(9) . ?
C1 C4 1.504(10) . ?
F2 C9 1.354(8) . ?
O2 C3 1.255(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.418(10) . ?
F3 C9 1.336(8) . ?
O3 C6 1.266(8) . ?
C3 C5 1.490(10) . ?
F4 C4 1.333(9) . ?
O4 C8 1.256(8) . ?
C4 F5 1.321(9) . ?
C4 F6 1.328(9) . ?
O5 H5A 0.84(2) . ?
O5 H5B 0.84(2) . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
O6 H6A 0.83(2) . ?
O6 H6B 0.84(2) . ?
C6 C7 1.378(10) . ?
C6 C9 1.516(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.445(10) . ?
C8 C10 1.485(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O1S H1SA 0.84(2) . ?
O1S H1SB 0.84(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 Mn1 O4 98.50(17) . . ?
O1 Mn1 O6 88.4(2) . . ?
O2 Mn1 O1 83.74(17) . . ?
O2 Mn1 O4 176.67(17) . . ?
O2 Mn1 O6 91.19(19) . . ?
O3 Mn1 O1 178.04(17) . . ?
O3 Mn1 O2 94.30(17) . . ?
O3 Mn1 O4 83.47(17) . . ?
O3 Mn1 O6 91.72(19) . . ?
O4 Mn1 O6 86.42(18) . . ?
O5 Mn1 O1 89.14(19) . . ?
O5 Mn1 O2 93.4(2) . . ?
O5 Mn1 O3 90.92(19) . . ?
O5 Mn1 O4 89.12(19) . . ?
O5 Mn1 O6 174.5(2) . . ?
C1 O1 Mn1 124.2(4) . . ?
O1 C1 C2 128.6(6) . . ?
O1 C1 C4 114.5(6) . . ?
C2 C1 C4 116.8(6) . . ?
C3 O2 Mn1 128.6(4) . . ?
C1 C2 H2 118.0 . . ?
C1 C2 C3 124.1(6) . . ?
C3 C2 H2 118.0 . . ?
C6 O3 Mn1 124.3(4) . . ?
O2 C3 C2 124.4(6) . . ?
O2 C3 C5 116.9(6) . . ?
C2 C3 C5 118.6(6) . . ?
C8 O4 Mn1 128.3(4) . . ?
F4 C4 C1 110.8(6) . . ?
F5 C4 C1 115.9(6) . . ?
F5 C4 F4 105.9(6) . . ?
F5 C4 F6 106.2(6) . . ?
F6 C4 C1 110.5(6) . . ?
F6 C4 F4 107.1(7) . . ?
Mn1 O5 H5A 128(7) . . ?
Mn1 O5 H5B 115(7) . . ?
H5A O5 H5B 108(10) . . ?
C3 C5 H5C 109.5 . . ?
C3 C5 H5D 109.5 . . ?
C3 C5 H5E 109.5 . . ?
H5C C5 H5D 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
Mn1 O6 H6A 126(5) . . ?
Mn1 O6 H6B 125(5) . . ?
H6A O6 H6B 105(9) . . ?
O3 C6 C7 129.3(6) . . ?
O3 C6 C9 113.3(6) . . ?
C7 C6 C9 117.4(6) . . ?
C6 C7 H7 118.0 . . ?
C6 C7 C8 124.0(6) . . ?
C8 C7 H7 118.0 . . ?
O4 C8 C7 123.8(6) . . ?
O4 C8 C10 118.0(6) . . ?
C7 C8 C10 118.2(6) . . ?
F1 C9 F2 105.7(6) . . ?
F1 C9 F3 107.7(6) . . ?
F1 C9 C6 111.4(5) . . ?
F2 C9 C6 111.0(6) . . ?
F3 C9 F2 106.0(6) . . ?
F3 C9 C6 114.5(6) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H1SA O1S H1SB 115(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O3 0.84(2) 1.95(5) 2.745(6) 157(10) 2_645 yes
O5 H5B O2 0.84(2) 2.03(6) 2.756(7) 145(9) 2_645 yes
O6 H6A O1S 0.83(2) 1.91(3) 2.733(7) 169(9) 1_565 yes
O6 H6B O1S 0.84(2) 1.97(2) 2.801(7) 173(9) 2 yes
O1S H1SA O4 0.84(2) 2.05(7) 2.755(7) 141(10) . yes
O1S H1SB O1 0.84(2) 2.05(5) 2.814(7) 152(9) . yes

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
Mn1 O1 C1 C2 -19.8(9) . . . . ?
Mn1 O1 C1 C4 162.2(4) . . . . ?
Mn1 O2 C3 C2 13.7(10) . . . . ?
Mn1 O2 C3 C5 -166.8(5) . . . . ?
Mn1 O3 C6 C7 -20.3(10) . . . . ?
Mn1 O3 C6 C9 159.2(4) . . . . ?
Mn1 O4 C8 C7 13.7(10) . . . . ?
Mn1 O4 C8 C10 -163.9(5) . . . . ?
O1 C1 C2 C3 -0.9(11) . . . . ?
O1 C1 C4 F4 68.6(8) . . . . ?
O1 C1 C4 F5 -170.8(6) . . . . ?
O1 C1 C4 F6 -50.0(8) . . . . ?
C1 C2 C3 O2 4.7(11) . . . . ?
C1 C2 C3 C5 -174.7(7) . . . . ?
C2 C1 C4 F4 -109.7(7) . . . . ?
C2 C1 C4 F5 10.9(10) . . . . ?
C2 C1 C4 F6 131.8(7) . . . . ?
O3 C6 C7 C8 -1.5(12) . . . . ?
O3 C6 C9 F1 60.4(8) . . . . ?
O3 C6 C9 F2 -57.1(8) . . . . ?
O3 C6 C9 F3 -177.0(6) . . . . ?
C4 C1 C2 C3 177.1(7) . . . . ?
C6 C7 C8 O4 5.4(11) . . . . ?
C6 C7 C8 C10 -177.0(7) . . . . ?
C7 C6 C9 F1 -120.0(7) . . . . ?
C7 C6 C9 F2 122.5(7) . . . . ?
C7 C6 C9 F3 2.5(9) . . . . ?
C9 C6 C7 C8 179.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.875
_oxdiff_exptl_absorpt_empirical_full_min 0.383
####################################################################### 
# 
# 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_5-[Mn(hfac)2DME]
_database_code_depnum_ccdc_archive 'CCDC 2441639'
loop_
_audit_author_name
_audit_author_address
'Rene Boere'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2025-08-16 deposited with the CCDC.	2025-08-20 downloaded from the CCDC.
;
#Data code: RB25046_auto
_audit_creation_date             2025-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 F12 Mn O6'
_chemical_formula_sum            'C14 H12 F12 Mn O6'
_chemical_formula_weight         559.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H12F12Mn1O6
_chemical_oxdiff_usercomment     
'Small chunkc cut from larger, clear transparent light yellow crystal.'
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'
F F 0.0727 0.0534 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9426(3)
_cell_length_b                   12.8936(3)
_cell_length_c                   14.0015(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.799(2)
_cell_angle_gamma                90
_cell_volume                     2117.81(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10773
_cell_measurement_temperature    100.00(15)
_cell_measurement_theta_max      74.5440
_cell_measurement_theta_min      4.4470
_shelx_estimated_absorpt_T_max   0.589
_shelx_estimated_absorpt_T_min   0.455
_exptl_absorpt_coefficient_mu    6.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20736
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.008
_diffrn_reflns_theta_min         4.472
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  24.00   0.50    0.77    --  -38.50  57.00  90.00  148
  2  ω    -19.00  51.00   0.50    0.77    --   47.56 -38.00 -90.00  140
  3  ω     42.00 117.00   0.50    0.77    --   47.56  19.00 150.00  150
  4  ω     42.00 117.00   0.50    0.77    --   47.56  19.00 150.00  150
  5  ω     42.00 117.00   0.50    0.77    --   47.56  19.00   0.00  150
  6  ω     42.00 117.00   0.50    0.77    --   47.56  19.00   0.00  150
  7  ω    -19.00  51.00   0.50    0.77    --   47.56 -38.00 -90.00  140
  8  ω     28.00  97.00   0.50    0.77    --   47.56-125.00-150.00  138
  9  ω     36.00 105.00   0.50    3.09    --  100.13 -45.00 -60.00  138
 10  ω     38.00 113.00   0.50    3.09    --  100.13 -61.00 -60.00  150
 11  ω     32.00 104.00   0.50    3.09    --  100.13 -30.00  30.00  144
 12  ω     36.00 123.00   0.50    3.09    --  100.13 -77.00-150.00  174
 13  ω     36.00 105.00   0.50    3.09    --  100.13 -45.00-120.00  138
 14  ω     96.00 165.00   0.50    3.09    --  100.13  45.00 150.00  138
 15  ω     36.00 105.00   0.50    3.09    --  100.13 -45.00  30.00  138
 16  ω    103.00 165.00   0.50    3.09    --  100.13  77.00 150.00  124
 17  ω     31.00 170.00   0.50    3.09    --  100.13   0.00-180.00  278
 18  ω     44.00 114.00   0.50    0.77    --   47.56  38.00 -90.00  140
 19  ω     36.00 111.00   0.50    0.77    --   47.56  57.00-180.00  150
 20  ω    -19.00  51.00   0.50    0.77    --   47.56 -38.00-180.00  140
 21  ω     36.00  73.00   0.50    0.77    --   47.56  57.00   0.00   74
 22  ω     44.00 114.00   0.50    0.77    --   47.56  38.00  60.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0890097000
_diffrn_orient_matrix_UB_12      -0.0031412000
_diffrn_orient_matrix_UB_13      0.0948982000
_diffrn_orient_matrix_UB_21      0.0613474000
_diffrn_orient_matrix_UB_22      -0.0900879000
_diffrn_orient_matrix_UB_23      -0.0409073000
_diffrn_orient_matrix_UB_31      0.0743778000
_diffrn_orient_matrix_UB_32      0.0785618000
_diffrn_orient_matrix_UB_33      -0.0431349000
_diffrn_oxdiff_digest_hkl        
;
013acc1dfdd7c1ab3974e9731a052eea502f5a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3805
_reflns_number_total             4248
_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       'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4248
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.140
_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)+(0.0547P)²+1.6353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1056
_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
2. Restrained distances
 F1-C4 \\sim F1A-C4A
 with sigma of 0.02
 F4-C5 \\sim F4A-C5
 with sigma of 0.02
 F2-C4 \\sim F2A-C4A
 with sigma of 0.02
 F5-C5 \\sim F5A-C5
 with sigma of 0.02
 F6-C5 \\sim F6A-C5
 with sigma of 0.02
 F3-C4 \\sim F3A-C4A
 with sigma of 0.02
 C1-C4 \\sim C1-C4A
 with sigma of 0.02
 F4-C5 \\sim F4-C5A
 with sigma of 0.02
 F5-C5 \\sim F5-C5A
 with sigma of 0.02
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F6-C5 \\sim F6-C5A
 with sigma of 0.02
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 F1-C1 \\sim F1A-C1
 with sigma of 0.04
 C3-C5 \\sim C3-C5A
 with sigma of 0.02
 C5-F5A \\sim C5A-F5A
 with sigma of 0.02
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F2-C1 \\sim F2A-C1
 with sigma of 0.04
 C5-F4A \\sim C5A-F4A
 with sigma of 0.02
 F3-C1 \\sim F3A-C1
 with sigma of 0.04
 C5-F6A \\sim C5A-F6A
 with sigma of 0.02
 F10A-C10 \\sim F10-C10
 with sigma of 0.02
 F11A-C10 \\sim F11-C10
 with sigma of 0.02
 F12A-C10 \\sim F12-C10
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F6 \\sim F6A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(F10A) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F11A)
\\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F3A) \\sim Ueq,
Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim
Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F12A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F11)
\\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F2A) \\sim Ueq,
Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F3A) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq, Uanis(F4)
\\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F6A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F5A) \\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F2A)
\\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq:
with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F6A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C5) = Uanis(C5A)
Uanis(C4A) = Uanis(C4)
4. Others
 Sof(F3A)=Sof(C4A)=Sof(F2A)=Sof(F1A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C4)=FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=1-FVAR(2)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(2)
 Sof(F5A)=Sof(F4A)=Sof(F6A)=Sof(C5A)=1-FVAR(3)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(C5)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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
Mn1 Mn 0.64824(3) 0.72483(3) 0.66602(3) 0.02919(12) Uani 1 1 d . . . . .
F1 F 0.2919(11) 0.8669(9) 0.5343(6) 0.0448(18) Uani 0.700(8) 1 d D U P A 1
F2 F 0.2815(3) 0.9290(3) 0.67388(19) 0.0536(11) Uani 0.700(8) 1 d D U P A 1
F3 F 0.1981(2) 0.7889(4) 0.6300(4) 0.081(2) Uani 0.700(8) 1 d D U P A 1
F4 F 0.55503(17) 0.6132(2) 0.96356(13) 0.0537(8) Uani 0.864(6) 1 d . U P B 1
F5 F 0.4722(2) 0.49910(17) 0.86669(18) 0.0551(7) Uani 0.864(6) 1 d . U P B 1
F6 F 0.3732(4) 0.6219(4) 0.9212(3) 0.0590(11) Uani 0.864(6) 1 d . U P B 1
F7 F 0.55536(16) 0.49240(17) 0.38847(14) 0.0658(5) Uani 1 1 d . . . . .
F8 F 0.72363(15) 0.49595(16) 0.35653(12) 0.0597(5) Uani 1 1 d . . . . .
F9 F 0.61996(19) 0.63265(15) 0.33891(12) 0.0668(5) Uani 1 1 d . . . . .
F10A F 1.0359(9) 0.5584(13) 0.6159(8) 0.066(4) Uani 0.194(8) 1 d D U P C 1
F11A F 1.0317(9) 0.6455(11) 0.7268(9) 0.064(4) Uani 0.194(8) 1 d D U P C 1
F12A F 0.980(2) 0.4878(12) 0.7515(14) 0.074(6) Uani 0.194(8) 1 d D U P C 1
O1 O 0.48155(14) 0.78909(14) 0.62818(12) 0.0366(4) Uani 1 1 d . . . . .
O2 O 0.58320(13) 0.65735(13) 0.78158(11) 0.0314(4) Uani 1 1 d . . . . .
O3 O 0.62056(13) 0.63310(13) 0.53730(12) 0.0332(4) Uani 1 1 d . . . . .
O4 O 0.80321(14) 0.63715(14) 0.69731(12) 0.0359(4) Uani 1 1 d . . . . .
O5 O 0.74688(14) 0.84123(13) 0.76768(12) 0.0355(4) Uani 1 1 d . . . . .
O6 O 0.69753(13) 0.84949(12) 0.57251(11) 0.0304(3) Uani 1 1 d . . . . .
C1 C 0.39898(19) 0.77904(18) 0.67033(17) 0.0299(5) Uani 1 1 d D . . . .
C2 C 0.39399(19) 0.72483(18) 0.75534(17) 0.0306(5) Uani 1 1 d . . . . .
H2 H 0.326067 0.726892 0.781390 0.037 Uiso 1 1 calc R U . . .
C3 C 0.48609(19) 0.66800(19) 0.80261(16) 0.0306(5) Uani 1 1 d D . . . .
C4 C 0.2922(4) 0.8415(4) 0.6264(4) 0.0361(12) Uani 0.700(8) 1 d D . P A 1
C5 C 0.4699(3) 0.6000(3) 0.8893(2) 0.0365(8) Uani 0.864(6) 1 d D . P B 1
C6 C 0.6922(2) 0.58331(19) 0.50078(17) 0.0343(5) Uani 1 1 d . . . . .
C7 C 0.8033(2) 0.5568(2) 0.54436(19) 0.0401(6) Uani 1 1 d . . . . .
H7 H 0.848815 0.518177 0.508247 0.048 Uiso 1 1 calc R U . . .
C8 C 0.8492(2) 0.5857(2) 0.63974(18) 0.0376(5) Uani 1 1 d . . . . .
C9 C 0.6488(2) 0.5499(2) 0.39542(19) 0.0425(6) Uani 1 1 d . . . . .
C10 C 0.9727(2) 0.5538(3) 0.6813(2) 0.0516(7) Uani 1 1 d D . . . .
C11 C 0.8184(2) 0.9029(2) 0.71734(19) 0.0405(6) Uani 1 1 d . . . . .
H11A H 0.882764 0.860845 0.703336 0.049 Uiso 1 1 calc R U . . .
H11B H 0.849694 0.963016 0.757713 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7453(2) 0.93928(19) 0.62445(19) 0.0377(5) Uani 1 1 d . . . . .
H12A H 0.683979 0.985128 0.638591 0.045 Uiso 1 1 calc R U . . .
H12B H 0.791785 0.978646 0.585273 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8076(3) 0.8061(2) 0.86076(19) 0.0457(6) Uani 1 1 d . . . . .
H13A H 0.756245 0.765210 0.892941 0.069 Uiso 1 1 calc R U . . .
H13B H 0.835393 0.866190 0.901212 0.069 Uiso 1 1 calc R U . . .
H13C H 0.872310 0.763114 0.851459 0.069 Uiso 1 1 calc R U . . .
C14 C 0.6246(2) 0.8754(2) 0.48180(17) 0.0369(5) Uani 1 1 d . . . . .
H14A H 0.593104 0.811696 0.449139 0.055 Uiso 1 1 calc R U . . .
H14B H 0.668720 0.912454 0.440223 0.055 Uiso 1 1 calc R U . . .
H14C H 0.562159 0.919670 0.494246 0.055 Uiso 1 1 calc R U . . .
F3A F 0.2172(5) 0.7402(6) 0.5702(6) 0.050(2) Uani 0.300(8) 1 d D U P A 2
C4A C 0.2832(11) 0.8158(11) 0.6102(11) 0.0361(12) Uani 0.300(8) 1 d D . P A 2
F2A F 0.2305(8) 0.8706(8) 0.6665(5) 0.064(3) Uani 0.300(8) 1 d D U P A 2
F1A F 0.302(2) 0.880(2) 0.5410(15) 0.046(5) Uani 0.300(8) 1 d D U P A 2
F10 F 1.0100(3) 0.4756(4) 0.6335(2) 0.0922(18) Uani 0.806(8) 1 d D U P C 2
F11 F 1.0415(3) 0.6303(4) 0.6807(5) 0.0993(15) Uani 0.806(8) 1 d D U P C 2
F12 F 0.9852(5) 0.5223(4) 0.7716(3) 0.0609(11) Uani 0.806(8) 1 d D U P C 2
F5A F 0.519(2) 0.5346(18) 0.9145(17) 0.089(7) Uani 0.136(6) 1 d . U P B 2
F4A F 0.5269(14) 0.6817(16) 0.9746(11) 0.063(5) Uani 0.136(6) 1 d . U P B 2
F6A F 0.370(2) 0.5962(15) 0.9064(18) 0.025(4) Uani 0.136(6) 1 d . U P B 2
C5A C 0.477(2) 0.639(2) 0.9104(13) 0.0365(8) Uani 0.136(6) 1 d D . P B 2


_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 O1 2.1296(17) . ?
Mn1 O2 2.1092(15) . ?
Mn1 O3 2.1291(17) . ?
Mn1 O4 2.1427(17) . ?
Mn1 O5 2.2446(17) . ?
Mn1 O6 2.2211(15) . ?
F1 C4 1.330(7) . ?
F2 C4 1.328(5) . ?
F3 C4 1.322(6) . ?
F4 C5 1.322(4) . ?
F5 C5 1.340(4) . ?
F6 C5 1.344(6) . ?
F7 C9 1.328(3) . ?
F8 C9 1.327(3) . ?
F9 C9 1.334(3) . ?
F10A C10 1.293(10) . ?
F11A C10 1.460(12) . ?
F12A C10 1.290(14) . ?
O1 C1 1.247(3) . ?
O2 C3 1.256(3) . ?
O3 C6 1.253(3) . ?
O4 C8 1.248(3) . ?
O5 C11 1.444(3) . ?
O5 C13 1.440(3) . ?
O6 C12 1.428(3) . ?
O6 C14 1.438(3) . ?
C1 C2 1.391(3) . ?
C1 C4 1.536(6) . ?
C1 C4A 1.552(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 C5 1.539(4) . ?
C3 C5A 1.579(16) . ?
C6 C7 1.395(4) . ?
C6 C9 1.531(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(4) . ?
C8 C10 1.536(4) . ?
C10 F10 1.333(4) . ?
C10 F11 1.284(5) . ?
C10 F12 1.310(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.499(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
F3A C4A 1.311(13) . ?
C4A F2A 1.305(14) . ?
C4A F1A 1.328(14) . ?
F5A C5A 1.43(4) . ?
F4A C5A 1.13(3) . ?
F6A C5A 1.39(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O4 170.93(7) . . ?
O1 Mn1 O5 104.64(7) . . ?
O1 Mn1 O6 84.86(6) . . ?
O2 Mn1 O1 83.68(6) . . ?
O2 Mn1 O3 113.52(7) . . ?
O2 Mn1 O4 93.08(6) . . ?
O2 Mn1 O5 90.82(6) . . ?
O2 Mn1 O6 157.98(6) . . ?
O3 Mn1 O1 90.91(7) . . ?
O3 Mn1 O4 82.60(6) . . ?
O3 Mn1 O5 152.63(6) . . ?
O3 Mn1 O6 85.37(6) . . ?
O4 Mn1 O5 83.83(7) . . ?
O4 Mn1 O6 100.85(6) . . ?
O6 Mn1 O5 74.00(6) . . ?
C1 O1 Mn1 128.82(15) . . ?
C3 O2 Mn1 128.57(14) . . ?
C6 O3 Mn1 128.35(15) . . ?
C8 O4 Mn1 128.05(16) . . ?
C11 O5 Mn1 110.31(14) . . ?
C13 O5 Mn1 118.62(15) . . ?
C13 O5 C11 111.8(2) . . ?
C12 O6 Mn1 114.29(13) . . ?
C12 O6 C14 112.32(18) . . ?
C14 O6 Mn1 120.33(13) . . ?
O1 C1 C2 128.4(2) . . ?
O1 C1 C4 115.2(3) . . ?
O1 C1 C4A 114.5(6) . . ?
C2 C1 C4 116.2(3) . . ?
C2 C1 C4A 116.2(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
O2 C3 C2 129.2(2) . . ?
O2 C3 C5 112.4(2) . . ?
O2 C3 C5A 115.3(10) . . ?
C2 C3 C5 118.3(2) . . ?
C2 C3 C5A 113.3(10) . . ?
F1 C4 C1 111.7(6) . . ?
F2 C4 F1 107.0(6) . . ?
F2 C4 C1 113.3(4) . . ?
F3 C4 F1 108.4(7) . . ?
F3 C4 F2 104.7(5) . . ?
F3 C4 C1 111.3(4) . . ?
F4 C5 F5 105.3(3) . . ?
F4 C5 F6 107.1(4) . . ?
F4 C5 C3 110.8(2) . . ?
F5 C5 F6 109.8(3) . . ?
F5 C5 C3 110.8(3) . . ?
F6 C5 C3 112.6(3) . . ?
O3 C6 C7 127.8(2) . . ?
O3 C6 C9 113.8(2) . . ?
C7 C6 C9 118.4(2) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(2) . . ?
C8 C7 H7 119.2 . . ?
O4 C8 C7 128.2(2) . . ?
O4 C8 C10 113.9(2) . . ?
C7 C8 C10 117.9(2) . . ?
F7 C9 F9 106.4(2) . . ?
F7 C9 C6 110.8(2) . . ?
F8 C9 F7 107.3(2) . . ?
F8 C9 F9 107.1(2) . . ?
F8 C9 C6 114.2(2) . . ?
F9 C9 C6 110.5(2) . . ?
F10A C10 F11A 88.5(8) . . ?
F10A C10 C8 111.5(6) . . ?
F11A C10 C8 107.4(5) . . ?
F12A C10 F10A 127.1(12) . . ?
F12A C10 F11A 104.0(11) . . ?
F12A C10 C8 112.9(12) . . ?
F10 C10 C8 113.6(3) . . ?
F11 C10 C8 111.2(3) . . ?
F11 C10 F10 107.7(3) . . ?
F11 C10 F12 106.7(4) . . ?
F12 C10 C8 112.1(3) . . ?
F12 C10 F10 105.2(3) . . ?
O5 C11 H11A 110.3 . . ?
O5 C11 H11B 110.3 . . ?
O5 C11 C12 107.1(2) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
O6 C12 C11 107.5(2) . . ?
O6 C12 H12A 110.2 . . ?
O6 C12 H12B 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O5 C13 H13A 109.5 . . ?
O5 C13 H13B 109.5 . . ?
O5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C14 H14A 109.5 . . ?
O6 C14 H14B 109.5 . . ?
O6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F3A C4A C1 114.1(10) . . ?
F3A C4A F1A 109.0(17) . . ?
F2A C4A C1 108.6(10) . . ?
F2A C4A F3A 109.9(11) . . ?
F2A C4A F1A 105.4(16) . . ?
F1A C4A C1 109.5(15) . . ?
F5A C5A C3 100.3(17) . . ?
F4A C5A C3 122(2) . . ?
F4A C5A F5A 108(2) . . ?
F4A C5A F6A 125(2) . . ?
F6A C5A C3 106.4(18) . . ?
F6A C5A F5A 87(2) . . ?

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
Mn1 O1 C1 C2 1.7(4) . . . . ?
Mn1 O1 C1 C4 176.7(2) . . . . ?
Mn1 O1 C1 C4A -166.8(6) . . . . ?
Mn1 O2 C3 C2 1.4(4) . . . . ?
Mn1 O2 C3 C5 176.5(2) . . . . ?
Mn1 O2 C3 C5A -160.4(12) . . . . ?
Mn1 O3 C6 C7 14.8(4) . . . . ?
Mn1 O3 C6 C9 -164.78(16) . . . . ?
Mn1 O4 C8 C7 -12.1(4) . . . . ?
Mn1 O4 C8 C10 166.42(19) . . . . ?
Mn1 O5 C11 C12 48.5(2) . . . . ?
Mn1 O6 C12 C11 37.9(2) . . . . ?
O1 C1 C2 C3 -3.5(4) . . . . ?
O1 C1 C4 F1 21.3(8) . . . . ?
O1 C1 C4 F2 -99.6(5) . . . . ?
O1 C1 C4 F3 142.7(4) . . . . ?
O1 C1 C4A F3A 101.9(12) . . . . ?
O1 C1 C4A F2A -135.1(9) . . . . ?
O1 C1 C4A F1A -20.5(17) . . . . ?
O2 C3 C5 F4 51.0(4) . . . . ?
O2 C3 C5 F5 -65.6(3) . . . . ?
O2 C3 C5 F6 170.9(4) . . . . ?
O2 C3 C5A F5A -55.7(18) . . . . ?
O2 C3 C5A F4A 63(3) . . . . ?
O2 C3 C5A F6A -145.5(15) . . . . ?
O3 C6 C7 C8 -0.4(4) . . . . ?
O3 C6 C9 F7 -57.8(3) . . . . ?
O3 C6 C9 F8 -179.1(2) . . . . ?
O3 C6 C9 F9 60.0(3) . . . . ?
O4 C8 C10 F10A -142.0(8) . . . . ?
O4 C8 C10 F11A -46.7(7) . . . . ?
O4 C8 C10 F12A 67.5(11) . . . . ?
O4 C8 C10 F10 161.3(3) . . . . ?
O4 C8 C10 F11 -77.0(4) . . . . ?
O4 C8 C10 F12 42.3(4) . . . . ?
O5 C11 C12 O6 -56.5(3) . . . . ?
C1 C2 C3 O2 1.8(4) . . . . ?
C1 C2 C3 C5 -173.0(3) . . . . ?
C1 C2 C3 C5A 163.9(12) . . . . ?
C2 C1 C4 F1 -163.1(7) . . . . ?
C2 C1 C4 F2 76.0(5) . . . . ?
C2 C1 C4 F3 -41.7(5) . . . . ?
C2 C1 C4A F3A -68.0(13) . . . . ?
C2 C1 C4A F2A 55.0(11) . . . . ?
C2 C1 C4A F1A 169.6(15) . . . . ?
C2 C3 C5 F4 -133.4(3) . . . . ?
C2 C3 C5 F5 110.1(3) . . . . ?
C2 C3 C5 F6 -13.4(5) . . . . ?
C2 C3 C5A F5A 139.5(14) . . . . ?
C2 C3 C5A F4A -102(3) . . . . ?
C2 C3 C5A F6A 50(2) . . . . ?
C4 C1 C2 C3 -178.4(3) . . . . ?
C6 C7 C8 O4 -1.0(5) . . . . ?
C6 C7 C8 C10 -179.5(3) . . . . ?
C7 C6 C9 F7 122.6(3) . . . . ?
C7 C6 C9 F8 1.2(4) . . . . ?
C7 C6 C9 F9 -119.6(3) . . . . ?
C7 C8 C10 F10A 36.6(9) . . . . ?
C7 C8 C10 F11A 132.0(6) . . . . ?
C7 C8 C10 F12A -113.9(11) . . . . ?
C7 C8 C10 F10 -20.0(4) . . . . ?
C7 C8 C10 F11 101.7(4) . . . . ?
C7 C8 C10 F12 -139.0(3) . . . . ?
C9 C6 C7 C8 179.2(2) . . . . ?
C13 O5 C11 C12 -177.3(2) . . . . ?
C14 O6 C12 C11 179.5(2) . . . . ?
C4A C1 C2 C3 164.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.446
_oxdiff_exptl_absorpt_empirical_full_min 0.771
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_7_[Mn(hfac)2THF(THF2)]
_database_code_depnum_ccdc_archive 'CCDC 2441640'
loop_
_audit_author_name
_audit_author_address
'Alan J. Lough'
;University of Toronto
Canada
;
_audit_update_record             
;
2025-04-05 deposited with the CCDC.	2025-08-20 downloaded from the CCDC.
;
# Data  code:d23116a_c
_audit_creation_date             2025-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 F12 Mn O6'
_chemical_formula_sum            'C18 H18 F12 Mn O6'
_chemical_formula_weight         613.26
_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'
O O 0.0106 0.0060 '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'

_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.4825(8)
_cell_length_b                   19.6279(8)
_cell_length_c                   7.7219(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2346.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Shard
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            40469
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_temperature      150.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2423
_reflns_number_total             2764
_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       APEX4
_computing_data_collection       'APEX4 (Bruker AXS, 2021)'
_computing_data_reduction        APEX4
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.063
_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)+(0.0316P)²+1.7840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C7-C8 = C10-C11
 1.51 with sigma of 0.01
 C6-C7 = C8-C9 = C10-C11 = C12-C13
 1.5 with sigma of 0.01
 O3-C6 = O3-C9 = O4-C10 = O4-C13
 1.45 with sigma of 0.01
 F4-F5 \\sim F5-F6 \\sim F6-F4 \\sim F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F6A) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F4A)
\\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C6) = Uanis(C9)
Uanis(C13) = Uanis(C10)
Uanis(C7) = Uanis(C8)
Uanis(C12) = Uanis(C11)
Ueq(C6), Ueq(C9), Ueq(C13), Ueq(C10): fixed at 0.001 with sigma of 0.1
Ueq(C10), Ueq(C13), Ueq(C6), Ueq(C9): fixed at 0.057 with sigma of 0.1
Ueq(C9), Ueq(C6), Ueq(C13), Ueq(C10): fixed at 0.05 with sigma of 0.1
Uvol(C13) \\sim Uvol(C10) \\sim Uvol(C6) \\sim Uvol(C9): with sigma of 0.1
4. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
 Fixed Sof: C6(0.5) H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C8(0.5)
 H8A(0.5) H8B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) H10A(0.5) H10B(0.5)
 C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5) C13(0.5) H13A(0.5)
 H13B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2)
;
_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
Mn1 Mn 0.37305(2) 0.250000 0.47752(4) 0.02538(10) Uani 1 2 d S T P B .
F1 F 0.46231(10) 0.42911(6) 0.08482(15) 0.0626(4) Uani 1 1 d . U . . .
F2 F 0.56754(7) 0.42035(6) 0.2644(2) 0.0660(4) Uani 1 1 d . U . . .
F3 F 0.48079(7) 0.50460(5) 0.28128(15) 0.0451(3) Uani 1 1 d . U . . .
F4 F 0.1714(3) 0.4378(5) 0.5974(14) 0.079(2) Uani 0.430(15) 1 d D U P A 1
F5 F 0.2297(8) 0.4123(3) 0.8342(10) 0.077(3) Uani 0.430(15) 1 d D U P A 1
F6 F 0.2696(6) 0.5009(3) 0.6984(12) 0.067(2) Uani 0.430(15) 1 d D U P A 1
F4A F 0.1760(3) 0.4169(3) 0.6983(14) 0.089(3) Uani 0.570(15) 1 d D U P A 2
F5A F 0.2828(7) 0.4297(3) 0.8655(4) 0.087(2) Uani 0.570(15) 1 d D U P A 2
F6A F 0.2562(5) 0.5021(3) 0.6691(9) 0.0777(18) Uani 0.570(15) 1 d D U P A 2
O1 O 0.44090(7) 0.33178(5) 0.35322(14) 0.0300(2) Uani 1 1 d . . . . .
O2 O 0.30291(7) 0.33085(5) 0.60170(15) 0.0326(3) Uani 1 1 d . . . . .
O3 O 0.27966(11) 0.250000 0.2625(2) 0.0374(4) Uani 1 2 d DS T P . .
O4 O 0.46525(11) 0.250000 0.6953(2) 0.0352(4) Uani 1 2 d DS T P . .
C1 C 0.42820(10) 0.39445(8) 0.3682(2) 0.0267(3) Uani 1 1 d . . . . .
C2 C 0.36934(10) 0.42831(8) 0.4741(2) 0.0298(3) Uani 1 1 d . . . . .
H2 H 0.368048 0.476699 0.472659 0.036 Uiso 1 1 calc R U . . .
C3 C 0.31235(10) 0.39353(8) 0.5820(2) 0.0296(3) Uani 1 1 d . . . . .
C4 C 0.48522(12) 0.43790(8) 0.2493(2) 0.0370(4) Uani 1 1 d . . . . .
C5 C 0.25173(15) 0.43690(10) 0.6935(3) 0.0505(5) Uani 1 1 d . . . . .
C6 C 0.2399(7) 0.1896(3) 0.1913(12) 0.0707(13) Uani 0.5 1 d D . P B -1
H6A H 0.196430 0.170558 0.271923 0.085 Uiso 0.5 1 calc R U P B -1
H6B H 0.283593 0.154274 0.165345 0.085 Uiso 0.5 1 calc R U P B -1
C7 C 0.1964(3) 0.2162(2) 0.0223(6) 0.0548(9) Uani 0.5 1 d D . P B -1
H7A H 0.238907 0.223577 -0.071681 0.066 Uiso 0.5 1 calc R U P B -1
H7B H 0.150054 0.185383 -0.018623 0.066 Uiso 0.5 1 calc R U P B -1
C8 C 0.1613(3) 0.2819(2) 0.0916(6) 0.0548(9) Uani 0.5 1 d D . P B -1
H8A H 0.115473 0.274677 0.179019 0.066 Uiso 0.5 1 calc R U P B -1
H8B H 0.140038 0.312287 -0.001351 0.066 Uiso 0.5 1 calc R U P B -1
C9 C 0.2462(6) 0.3075(3) 0.1726(13) 0.0707(13) Uani 0.5 1 d D . P B -1
H9A H 0.286969 0.322961 0.081923 0.085 Uiso 0.5 1 calc R U P B -1
H9B H 0.235183 0.345716 0.253390 0.085 Uiso 0.5 1 calc R U P B -1
C10 C 0.4887(6) 0.1938(3) 0.8012(11) 0.0457(9) Uani 0.5 1 d D . P B -1
H10A H 0.499188 0.153020 0.728786 0.055 Uiso 0.5 1 calc R U P B -1
H10B H 0.441764 0.183367 0.883991 0.055 Uiso 0.5 1 calc R U P B -1
C11 C 0.5696(3) 0.2130(2) 0.8971(7) 0.0489(10) Uani 0.5 1 d D . P B -1
H11A H 0.620941 0.215078 0.821011 0.059 Uiso 0.5 1 calc R U P B -1
H11B H 0.581006 0.183034 0.997617 0.059 Uiso 0.5 1 calc R U P B -1
C12 C 0.5374(3) 0.2828(2) 0.9497(7) 0.0489(10) Uani 0.5 1 d D . P B -1
H12A H 0.585564 0.311707 0.991215 0.059 Uiso 0.5 1 calc R U P B -1
H12B H 0.493377 0.279324 1.042303 0.059 Uiso 0.5 1 calc R U P B -1
C13 C 0.4967(7) 0.3129(3) 0.7779(11) 0.0457(9) Uani 0.5 1 d D . P B -1
H13A H 0.448872 0.344916 0.803085 0.055 Uiso 0.5 1 calc R U P B -1
H13B H 0.540647 0.336145 0.705802 0.055 Uiso 0.5 1 calc R U P B -1


_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 O1 2.1450(11) . ?
Mn1 O1 2.1451(11) 7_565 ?
Mn1 O2 2.1487(11) . ?
Mn1 O2 2.1487(11) 7_565 ?
Mn1 O3 2.2014(16) . ?
Mn1 O4 2.2057(16) . ?
F1 C4 1.330(2) . ?
F2 C4 1.326(2) . ?
F3 C4 1.3338(19) . ?
F4 C5 1.449(6) . ?
F5 C5 1.237(4) . ?
F6 C5 1.286(6) . ?
F4A C5 1.238(4) . ?
F5A C5 1.420(5) . ?
F6A C5 1.295(5) . ?
O1 C1 1.2512(18) . ?
O2 C3 1.2483(19) . ?
O3 C6 1.445(6) . ?
O3 C9 1.423(6) . ?
O4 C10 1.420(7) . ?
O4 C13 1.473(7) . ?
C1 C2 1.393(2) . ?
C1 C4 1.533(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(2) . ?
C3 C5 1.532(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.558(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.498(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.541(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.502(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.513(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.583(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?

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 Mn1 O1 96.89(6) . 7_565 ?
O1 Mn1 O2 83.95(4) 7_565 7_565 ?
O1 Mn1 O2 178.94(4) 7_565 . ?
O1 Mn1 O2 178.94(4) . 7_565 ?
O1 Mn1 O2 83.94(4) . . ?
O1 Mn1 O3 89.10(5) . . ?
O1 Mn1 O3 89.10(5) 7_565 . ?
O1 Mn1 O4 91.39(4) . . ?
O1 Mn1 O4 91.39(4) 7_565 . ?
O2 Mn1 O2 95.22(6) 7_565 . ?
O2 Mn1 O3 90.26(5) . . ?
O2 Mn1 O3 90.26(5) 7_565 . ?
O2 Mn1 O4 89.25(5) . . ?
O2 Mn1 O4 89.25(5) 7_565 . ?
O3 Mn1 O4 179.27(7) . . ?
C1 O1 Mn1 128.12(10) . . ?
C3 O2 Mn1 127.91(11) . . ?
C6 O3 Mn1 124.6(3) . . ?
C9 O3 Mn1 127.4(3) . . ?
C9 O3 C6 108.0(2) . . ?
C10 O4 Mn1 127.2(3) . . ?
C10 O4 C13 108.5(2) . . ?
C13 O4 Mn1 123.0(3) . . ?
O1 C1 C2 128.77(15) . . ?
O1 C1 C4 113.65(14) . . ?
C2 C1 C4 117.57(14) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.13(15) . . ?
C3 C2 H2 118.9 . . ?
O2 C3 C2 129.07(15) . . ?
O2 C3 C5 114.06(15) . . ?
C2 C3 C5 116.88(15) . . ?
F1 C4 F3 106.87(15) . . ?
F1 C4 C1 110.26(14) . . ?
F2 C4 F1 107.85(16) . . ?
F2 C4 F3 106.76(14) . . ?
F2 C4 C1 110.88(14) . . ?
F3 C4 C1 113.94(15) . . ?
F4 C5 C3 104.2(3) . . ?
F5 C5 F4 102.6(4) . . ?
F5 C5 F6 114.4(5) . . ?
F5 C5 C3 116.5(3) . . ?
F6 C5 F4 100.8(4) . . ?
F6 C5 C3 115.3(4) . . ?
F4A C5 F5A 105.1(3) . . ?
F4A C5 F6A 111.7(4) . . ?
F4A C5 C3 114.9(3) . . ?
F5A C5 C3 105.2(3) . . ?
F6A C5 F5A 102.5(3) . . ?
F6A C5 C3 115.7(4) . . ?
O3 C6 H6A 111.1 . . ?
O3 C6 H6B 111.1 . . ?
O3 C6 C7 103.2(4) . . ?
H6A C6 H6B 109.1 . . ?
C7 C6 H6A 111.1 . . ?
C7 C6 H6B 111.1 . . ?
C6 C7 H7A 112.1 . . ?
C6 C7 H7B 112.1 . . ?
H7A C7 H7B 109.7 . . ?
C8 C7 C6 98.3(5) . . ?
C8 C7 H7A 112.1 . . ?
C8 C7 H7B 112.1 . . ?
C7 C8 H8A 112.4 . . ?
C7 C8 H8B 112.4 . . ?
C7 C8 C9 96.7(5) . . ?
H8A C8 H8B 110.0 . . ?
C9 C8 H8A 112.4 . . ?
C9 C8 H8B 112.4 . . ?
O3 C9 C8 104.4(4) . . ?
O3 C9 H9A 110.9 . . ?
O3 C9 H9B 110.9 . . ?
C8 C9 H9A 110.9 . . ?
C8 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
O4 C10 H10A 110.2 . . ?
O4 C10 H10B 110.2 . . ?
O4 C10 C11 107.6(6) . . ?
H10A C10 H10B 108.5 . . ?
C11 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
C10 C11 H11A 112.8 . . ?
C10 C11 H11B 112.8 . . ?
C10 C11 C12 94.9(5) . . ?
H11A C11 H11B 110.2 . . ?
C12 C11 H11A 112.8 . . ?
C12 C11 H11B 112.8 . . ?
C11 C12 H12A 110.9 . . ?
C11 C12 H12B 110.9 . . ?
C11 C12 C13 104.1(6) . . ?
H12A C12 H12B 109.0 . . ?
C13 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
O4 C13 C12 100.5(4) . . ?
O4 C13 H13A 111.7 . . ?
O4 C13 H13B 111.7 . . ?
C12 C13 H13A 111.7 . . ?
C12 C13 H13B 111.7 . . ?
H13A C13 H13B 109.5 . . ?

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
Mn1 O1 C1 C2 2.8(2) . . . . ?
Mn1 O1 C1 C4 -175.89(10) . . . . ?
Mn1 O2 C3 C2 0.9(3) . . . . ?
Mn1 O2 C3 C5 -179.29(12) . . . . ?
Mn1 O3 C6 C7 -168.5(3) . . . . ?
Mn1 O3 C9 C8 -158.4(3) . . . . ?
Mn1 O4 C10 C11 164.7(3) . . . . ?
Mn1 O4 C13 C12 165.2(3) . . . . ?
O1 C1 C2 C3 -1.1(3) . . . . ?
O1 C1 C4 F1 68.63(19) . . . . ?
O1 C1 C4 F2 -50.8(2) . . . . ?
O1 C1 C4 F3 -171.22(15) . . . . ?
O2 C3 C5 F4 -81.8(5) . . . . ?
O2 C3 C5 F5 30.3(8) . . . . ?
O2 C3 C5 F6 168.7(5) . . . . ?
O2 C3 C5 F4A -43.6(6) . . . . ?
O2 C3 C5 F5A 71.5(5) . . . . ?
O2 C3 C5 F6A -176.2(4) . . . . ?
O3 C6 C7 C8 -41.6(7) . . . . ?
O4 C10 C11 C12 46.1(6) . . . . ?
C1 C2 C3 O2 -0.9(3) . . . . ?
C1 C2 C3 C5 179.26(16) . . . . ?
C2 C1 C4 F1 -110.24(17) . . . . ?
C2 C1 C4 F2 130.38(16) . . . . ?
C2 C1 C4 F3 9.9(2) . . . . ?
C2 C3 C5 F4 98.0(5) . . . . ?
C2 C3 C5 F5 -149.8(8) . . . . ?
C2 C3 C5 F6 -11.5(5) . . . . ?
C2 C3 C5 F4A 136.2(6) . . . . ?
C2 C3 C5 F5A -108.7(5) . . . . ?
C2 C3 C5 F6A 3.7(5) . . . . ?
C4 C1 C2 C3 177.54(15) . . . . ?
C6 O3 C9 C8 20.2(5) . . . . ?
C6 C7 C8 C9 51.1(7) . . . . ?
C7 C8 C9 O3 -45.9(7) . . . . ?
C9 O3 C6 C7 12.9(5) . . . . ?
C10 O4 C13 C12 -2.4(4) . . . . ?
C10 C11 C12 C13 -45.9(7) . . . . ?
C11 C12 C13 O4 31.8(7) . . . . ?
C13 O4 C10 C11 -28.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4_[Mn(tfac)2DME]
_database_code_depnum_ccdc_archive 'CCDC 2441638'
loop_
_audit_author_name
_audit_author_address
'Rene Boere'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2025-08-16 deposited with the CCDC.	2025-08-20 downloaded from the CCDC.
;
# Data code: d23118_a
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H18 F6 Mn O6'
_chemical_formula_sum            'C14 H18 F6 Mn O6'
_chemical_formula_weight         451.22
_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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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                   12.4430(6)
_cell_length_b                   13.5342(6)
_cell_length_c                   21.9592(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3698.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7006
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.09
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            greenish-yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38776
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_min         1.855
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOD PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2675
_reflns_number_total             3345
_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       APEX4
_computing_data_collection       'APEX4 (Bruker AXS, 2021)'
_computing_data_reduction        APEX4
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.031
_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)+(0.0213P)²+2.6015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0660
_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 C(H,H,H,H,H,H) groups
2. Others
 Sof(H4D)=Sof(H4E)=Sof(H4F)=1-FVAR(1)
 Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7)
3.c Disordered Me refined as rotating group:
 C4(H4A,H4B,H4C,H4D,H4E,H4F)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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
Mn1 Mn 0.34277(2) 0.54618(2) 0.67083(2) 0.02107(9) Uani 1 1 d . . . . .
F1 F 0.59938(13) 0.78162(10) 0.58221(7) 0.0570(4) Uani 1 1 d . . . . .
F2 F 0.61789(13) 0.69232(11) 0.50269(7) 0.0594(5) Uani 1 1 d . . . . .
F3 F 0.46797(11) 0.76214(10) 0.52163(6) 0.0445(4) Uani 1 1 d . . . . .
F4 F 0.37410(14) 0.48232(10) 0.88166(6) 0.0530(4) Uani 1 1 d . . . . .
F5 F 0.32195(11) 0.62429(10) 0.91339(5) 0.0412(3) Uani 1 1 d . . . . .
F6 F 0.47647(10) 0.60848(11) 0.87199(6) 0.0440(4) Uani 1 1 d . . . . .
O1 O 0.46855(11) 0.44566(10) 0.65026(6) 0.0265(3) Uani 1 1 d . . . . .
O2 O 0.43757(11) 0.64936(9) 0.62201(6) 0.0256(3) Uani 1 1 d . . . . .
O3 O 0.21908(11) 0.64848(10) 0.69273(6) 0.0249(3) Uani 1 1 d . . . . .
O4 O 0.38053(11) 0.55170(10) 0.76397(6) 0.0277(3) Uani 1 1 d . . . . .
O5 O 0.25561(12) 0.51739(10) 0.57952(6) 0.0266(3) Uani 1 1 d . . . . .
O6 O 0.23752(11) 0.41148(10) 0.68418(6) 0.0268(3) Uani 1 1 d . . . . .
C1 C 0.54247(16) 0.45250(15) 0.61198(9) 0.0233(4) Uani 1 1 d . . . . .
C2 C 0.56378(16) 0.53815(14) 0.57660(9) 0.0243(4) Uani 1 1 d . . . . .
H2 H 0.616311 0.533754 0.545319 0.029 Uiso 1 1 calc R U . . .
C3 C 0.51275(15) 0.62671(14) 0.58512(9) 0.0213(4) Uani 1 1 d . . . . .
C4 C 0.61404(19) 0.36395(16) 0.60400(11) 0.0365(6) Uani 1 1 d . . . . .
H4A H 0.626839 0.352726 0.560516 0.055 Uiso 0.62(3) 1 calc R U P . .
H4B H 0.579201 0.305685 0.621687 0.055 Uiso 0.62(3) 1 calc R U P . .
H4C H 0.682717 0.375698 0.624611 0.055 Uiso 0.62(3) 1 calc R U P . .
H4D H 0.632332 0.336680 0.644027 0.055 Uiso 0.38(3) 1 calc R U P . .
H4E H 0.679970 0.383721 0.582856 0.055 Uiso 0.38(3) 1 calc R U P . .
H4F H 0.576454 0.313708 0.579932 0.055 Uiso 0.38(3) 1 calc R U P . .
C5 C 0.55007(18) 0.71501(15) 0.54767(10) 0.0299(5) Uani 1 1 d . . . . .
C6 C 0.18849(15) 0.68060(14) 0.74347(9) 0.0219(4) Uani 1 1 d . . . . .
C7 C 0.24074(16) 0.65792(15) 0.79946(9) 0.0243(5) Uani 1 1 d . . . . .
H7 H 0.212836 0.686733 0.835597 0.029 Uiso 1 1 calc R U . . .
C8 C 0.32854(16) 0.59736(14) 0.80475(9) 0.0220(4) Uani 1 1 d . . . . .
C9 C 0.09086(16) 0.74530(15) 0.74565(10) 0.0291(5) Uani 1 1 d . . . . .
H9A H 0.105828 0.803446 0.770863 0.044 Uiso 1 1 calc R U . . .
H9B H 0.030689 0.708284 0.763219 0.044 Uiso 1 1 calc R U . . .
H9C H 0.072214 0.766491 0.704308 0.044 Uiso 1 1 calc R U . . .
C10 C 0.37415(18) 0.57857(16) 0.86838(10) 0.0299(5) Uani 1 1 d . . . . .
C11 C 0.18091(18) 0.43660(15) 0.58068(10) 0.0327(5) Uani 1 1 d . . . . .
H11A H 0.175908 0.405658 0.539928 0.039 Uiso 1 1 calc R U . . .
H11B H 0.108611 0.460246 0.592580 0.039 Uiso 1 1 calc R U . . .
C12 C 0.22179(19) 0.36388(16) 0.62610(10) 0.0338(5) Uani 1 1 d . . . . .
H12A H 0.169615 0.309131 0.630535 0.041 Uiso 1 1 calc R U . . .
H12B H 0.290718 0.335747 0.611725 0.041 Uiso 1 1 calc R U . . .
C13 C 0.21532(19) 0.59838(17) 0.54448(10) 0.0341(5) Uani 1 1 d . . . . .
H13A H 0.269112 0.651241 0.543385 0.051 Uiso 1 1 calc R U . . .
H13B H 0.149113 0.623293 0.563157 0.051 Uiso 1 1 calc R U . . .
H13C H 0.200112 0.576123 0.502900 0.051 Uiso 1 1 calc R U . . .
C14 C 0.14417(18) 0.41399(18) 0.72236(11) 0.0395(6) Uani 1 1 d . . . . .
H14A H 0.160870 0.449710 0.760009 0.059 Uiso 1 1 calc R U . . .
H14B H 0.122218 0.346322 0.732242 0.059 Uiso 1 1 calc R U . . .
H14C H 0.085568 0.447649 0.700942 0.059 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
Mn1 O1 2.1223(14) . ?
Mn1 O2 2.1191(14) . ?
Mn1 O3 2.1253(14) . ?
Mn1 O4 2.1000(14) . ?
Mn1 O5 2.3127(14) . ?
Mn1 O6 2.2639(14) . ?
F1 C5 1.328(2) . ?
F2 C5 1.335(3) . ?
F3 C5 1.333(2) . ?
F4 C10 1.335(2) . ?
F5 C10 1.335(2) . ?
F6 C10 1.338(3) . ?
O1 C1 1.250(2) . ?
O2 C3 1.275(2) . ?
O3 C6 1.255(2) . ?
O4 C8 1.266(2) . ?
O5 C11 1.435(2) . ?
O5 C13 1.430(2) . ?
O6 C12 1.442(3) . ?
O6 C14 1.433(3) . ?
C1 C2 1.420(3) . ?
C1 C4 1.503(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(3) . ?
C3 C5 1.523(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?
C6 C7 1.424(3) . ?
C6 C9 1.498(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(3) . ?
C8 C10 1.529(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.491(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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 Mn1 O3 178.76(6) . . ?
O1 Mn1 O5 93.06(5) . . ?
O1 Mn1 O6 86.44(5) . . ?
O2 Mn1 O1 84.51(5) . . ?
O2 Mn1 O3 95.07(5) . . ?
O2 Mn1 O5 86.19(5) . . ?
O2 Mn1 O6 156.67(5) . . ?
O3 Mn1 O5 88.07(5) . . ?
O3 Mn1 O6 94.37(5) . . ?
O4 Mn1 O1 93.73(6) . . ?
O4 Mn1 O2 110.17(6) . . ?
O4 Mn1 O3 85.32(5) . . ?
O4 Mn1 O5 162.82(6) . . ?
O4 Mn1 O6 91.83(5) . . ?
O6 Mn1 O5 72.86(5) . . ?
C1 O1 Mn1 129.68(13) . . ?
C3 O2 Mn1 124.85(12) . . ?
C6 O3 Mn1 130.25(12) . . ?
C8 O4 Mn1 126.31(13) . . ?
C11 O5 Mn1 114.62(12) . . ?
C13 O5 Mn1 120.11(12) . . ?
C13 O5 C11 111.50(16) . . ?
C12 O6 Mn1 108.88(12) . . ?
C14 O6 Mn1 121.72(13) . . ?
C14 O6 C12 114.71(17) . . ?
O1 C1 C2 124.46(18) . . ?
O1 C1 C4 117.09(18) . . ?
C2 C1 C4 118.45(18) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 C1 123.58(18) . . ?
C3 C2 H2 118.2 . . ?
O2 C3 C2 129.62(18) . . ?
O2 C3 C5 112.21(17) . . ?
C2 C3 C5 118.14(18) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
C1 C4 H4D 109.5 . . ?
C1 C4 H4E 109.5 . . ?
C1 C4 H4F 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4A C4 H4D 141.1 . . ?
H4A C4 H4E 56.3 . . ?
H4A C4 H4F 56.3 . . ?
H4B C4 H4C 109.5 . . ?
H4B C4 H4D 56.3 . . ?
H4B C4 H4E 141.1 . . ?
H4B C4 H4F 56.3 . . ?
H4C C4 H4D 56.3 . . ?
H4C C4 H4E 56.3 . . ?
H4C C4 H4F 141.1 . . ?
H4D C4 H4E 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
F1 C5 F2 106.66(18) . . ?
F1 C5 F3 105.91(17) . . ?
F1 C5 C3 111.42(17) . . ?
F2 C5 C3 114.31(17) . . ?
F3 C5 F2 106.08(17) . . ?
F3 C5 C3 111.92(17) . . ?
O3 C6 C7 123.59(17) . . ?
O3 C6 C9 118.47(18) . . ?
C7 C6 C9 117.93(18) . . ?
C6 C7 H7 117.8 . . ?
C8 C7 C6 124.47(19) . . ?
C8 C7 H7 117.8 . . ?
O4 C8 C7 129.73(19) . . ?
O4 C8 C10 112.05(17) . . ?
C7 C8 C10 118.21(18) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F4 C10 F6 106.42(18) . . ?
F4 C10 C8 111.21(17) . . ?
F5 C10 F4 106.89(18) . . ?
F5 C10 F6 106.19(17) . . ?
F5 C10 C8 114.76(17) . . ?
F6 C10 C8 110.90(17) . . ?
O5 C11 H11A 110.3 . . ?
O5 C11 H11B 110.3 . . ?
O5 C11 C12 107.09(17) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
O6 C12 C11 110.06(17) . . ?
O6 C12 H12A 109.6 . . ?
O6 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
O5 C13 H13A 109.5 . . ?
O5 C13 H13B 109.5 . . ?
O5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C14 H14A 109.5 . . ?
O6 C14 H14B 109.5 . . ?
O6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
Mn1 O1 C1 C2 6.6(3) . . . . ?
Mn1 O1 C1 C4 -174.37(14) . . . . ?
Mn1 O2 C3 C2 -13.8(3) . . . . ?
Mn1 O2 C3 C5 168.24(12) . . . . ?
Mn1 O3 C6 C7 5.3(3) . . . . ?
Mn1 O3 C6 C9 -173.89(13) . . . . ?
Mn1 O4 C8 C7 -4.1(3) . . . . ?
Mn1 O4 C8 C10 175.52(12) . . . . ?
Mn1 O5 C11 C12 -30.2(2) . . . . ?
Mn1 O6 C12 C11 -53.23(19) . . . . ?
O1 C1 C2 C3 7.3(3) . . . . ?
O2 C3 C5 F1 67.8(2) . . . . ?
O2 C3 C5 F2 -171.17(18) . . . . ?
O2 C3 C5 F3 -50.5(2) . . . . ?
O3 C6 C7 C8 -1.3(3) . . . . ?
O4 C8 C10 F4 -58.0(2) . . . . ?
O4 C8 C10 F5 -179.51(17) . . . . ?
O4 C8 C10 F6 60.2(2) . . . . ?
O5 C11 C12 O6 55.1(2) . . . . ?
C1 C2 C3 O2 -3.0(3) . . . . ?
C1 C2 C3 C5 174.81(19) . . . . ?
C2 C3 C5 F1 -110.4(2) . . . . ?
C2 C3 C5 F2 10.6(3) . . . . ?
C2 C3 C5 F3 131.3(2) . . . . ?
C4 C1 C2 C3 -171.8(2) . . . . ?
C6 C7 C8 O4 0.8(3) . . . . ?
C6 C7 C8 C10 -178.77(18) . . . . ?
C7 C8 C10 F4 121.6(2) . . . . ?
C7 C8 C10 F5 0.2(3) . . . . ?
C7 C8 C10 F6 -120.2(2) . . . . ?
C9 C6 C7 C8 177.83(19) . . . . ?
C13 O5 C11 C12 -170.85(17) . . . . ?
C14 O6 C12 C11 87.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rb23008i2f2
_database_code_depnum_ccdc_archive 'CCDC 2441297'
loop_
_audit_author_name
_audit_author_address
'Rene Boere'
;University of Lethbridge
Canada
;
_audit_update_record             
;
2025-07-07 deposited with the CCDC.	2025-08-20 downloaded from the CCDC.
;
_audit_creation_date             2025-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H12 F12 Mn O6'
_chemical_formula_sum            'C14 H12 F12 Mn O6'
_chemical_formula_weight         559.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C14 H12 F12 Mn O2'
_chemical_oxdiff_usercomment     ' Repeat on a larger crystal '
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'
F F 0.0727 0.0534 '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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.5361(3)
_cell_length_b                   6.81320(10)
_cell_length_c                   27.8521(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.621(2)
_cell_angle_gamma                90
_cell_volume                     3954.39(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21849
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      79.7580
_cell_measurement_theta_min      3.2130
_shelx_estimated_absorpt_T_max   0.736
_shelx_estimated_absorpt_T_min   0.130
_exptl_absorpt_coefficient_mu    6.811
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.2524
0 -1 0 0.2524
-1 0 -1 0.0318
1 0 1 0.0268
-1 0 1 0.0260
1 0 -1 0.0220

_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.9991 0.0001 -0.1048 0.2000 -0.0059
-0.0000 -0.9991 -0.0001 0.1048 -0.2000 0.0059
-1.0012 -0.0000 -1.0000 -0.0832 -0.0422 0.0467
1.0012 0.0000 1.0000 0.0832 0.0422 -0.0467
-1.0002 0.0002 0.9997 0.0134 0.0094 0.0796
1.0002 -0.0002 -0.9997 -0.0134 -0.0094 -0.0796

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40093
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.425
_diffrn_reflns_theta_min         3.280
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  28.00   0.50    1.78    --  -38.50  38.00 -30.00  140
  2  ω    -50.00  24.00   0.50    1.78    --  -38.50  57.00  90.00  148
  3  ω   -101.00 -27.00   0.50    1.78    --  -38.50 -56.00-175.95  148
  4  ω    -42.00  28.00   0.50    1.78    --  -38.50  38.00  30.00  140
  5  ω     42.00 117.00   0.50    1.78    --   47.56  19.00-120.00  150
  6  ω     28.00  97.00   0.50    1.78    --   47.56-125.00-180.00  138
  7  ω     44.00 114.00   0.50    1.78    --   47.56  38.00 120.00  140
  8  ω     28.00  97.00   0.50    1.78    --   47.56-125.00 -90.00  138
  9  ω     42.00 117.00   0.50    1.78    --   47.56  19.00 -30.00  150
 10  ω     44.00 114.00   0.50    1.78    --   47.56  38.00 -30.00  140
 11  ω     45.00 114.00   0.50    7.10    --  111.00 -38.00  30.00  138
 12  ω     46.00 109.00   0.50    7.10    --  111.00-111.00 150.00  126
 13  ω     42.00 106.00   0.50    7.10    --  111.00 -91.00 -90.00  128
 14  ω     42.00 115.00   0.50    7.10    --  111.00 -25.00  30.00  146
 15  ω     46.00 109.00   0.50    7.10    --  111.00-111.00   0.00  126
 16  ω     46.00 109.00   0.50    7.10    --  111.00-111.00  30.00  126
 17  ω    105.00 175.00   0.50    7.10    --  111.00  50.00-180.00  140
 18  ω     46.00 109.00   0.50    7.10    --  111.00-111.00 120.00  126
 19  ω     48.00 125.00   0.50    7.10    --  111.00 -63.00  60.00  154
 20  ω     42.00 106.00   0.50    7.10    --  111.00 -91.00-180.00  128
 21  ω     42.00 115.00   0.50    7.10    --  111.00 -25.00 -60.00  146
 22  ω     45.00 114.00   0.50    7.10    --  111.00 -38.00-180.00  138
 23  ω    108.00 177.00   0.50    7.10    --  111.00  38.00  30.00  138
 24  ω     42.00 115.00   0.50    7.10    --  111.00 -25.00-180.00  146
 25  ω     46.00 109.00   0.50    7.10    --  111.00-111.00-120.00  126
 26  ω     42.00 106.00   0.50    7.10    --  111.00 -91.00  30.00  128
 27  ω     97.00 174.00   0.50    7.10    --  111.00  63.00-180.00  154
 28  ω    104.00 177.00   0.50    7.10    --  111.00 111.00 -90.00  146
 29  ω    108.00 177.00   0.50    7.10    --  111.00  38.00-150.00  138
 30  ω     42.00 121.00   0.50    7.10    --  111.00 -12.00-120.00  158
 31  ω     45.00 114.00   0.50    7.10    --  111.00 -38.00 -30.00  138
 32  ω     48.00 125.00   0.50    7.10    --  111.00 -63.00 -60.00  154
 33  ω     46.00 109.00   0.50    7.10    --  111.00-111.00  90.00  126
 34  ω     46.00 109.00   0.50    7.10    --  111.00-111.00 -90.00  126
 35  ω     45.00 114.00   0.50    7.10    --  111.00 -38.00 150.00  138
 36  ω    104.00 177.00   0.50    7.10    --  111.00 111.00-120.00  146
 37  ω    101.00 178.00   0.50    7.10    --  111.00  12.00-150.00  154
 38  ω     47.00 134.00   0.50    7.10    --  111.00 -77.00 -60.00  174
 39  ω     46.00 109.00   0.50    7.10    --  111.00-111.00 -60.00  126
 40  ω    108.00 177.00   0.50    7.10    --  111.00  38.00-120.00  138
 41  ω    108.00 177.00   0.50    7.10    --  111.00  38.00 150.00  138
 42  ω     97.00 133.00   0.50    7.10    --  111.00  63.00   0.00   72
 43  ω     75.00 101.00   0.50    7.10    --  111.00-111.00-150.00   52
 44  ω     52.00 116.00   0.50    7.10    --  111.00 -50.00 120.00  128
 45  ω     74.00 100.00   0.50    7.10    --  111.00 -77.00  60.00   52
 46  ω     62.00 104.00   0.50    7.10    --  111.00 -91.00 -60.00   84
 47  ω     55.00  98.00   0.50    7.10    --  111.00 -91.00  90.00   86
 48  ω     69.00 107.00   0.50    7.10    --  111.00-111.00 -30.00   76
 49  ω    130.00 156.00   0.50    7.10    --  111.00  38.00  60.00   52
 50  ω     78.00 106.00   0.50    7.10    --  111.00-103.00 156.00   56
 51  ω     51.00  76.00   0.50    7.10    --  111.00 -50.00   0.00   50
 52  ω    144.00 170.00   0.50    7.10    --  111.00 111.00 150.00   52
 53  ω    117.00 143.00   0.50    7.10    --  111.00  77.00-120.00   52
 54  ω    135.00 161.00   0.50    7.10    --  111.00  77.00 -90.00   52
 55  ω     81.00 114.00   0.50    7.10    --  111.00 -25.00-150.00   66
 56  ω     82.00 109.00   0.50    7.10    --  111.00 -52.00  -5.14   54
 57  ω    106.00 134.00   0.50    7.10    --  111.00 178.00 -30.00   56
 58  ω     91.00 117.00   0.50    7.10    --  111.00 -85.00 -43.51   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0348528000
_diffrn_orient_matrix_UB_12      -0.1048685000
_diffrn_orient_matrix_UB_13      0.0483051000
_diffrn_orient_matrix_UB_21      0.0163818000
_diffrn_orient_matrix_UB_22      0.2001748000
_diffrn_orient_matrix_UB_23      0.0257781000
_diffrn_orient_matrix_UB_31      -0.0630804000
_diffrn_orient_matrix_UB_32      -0.0059431000
_diffrn_orient_matrix_UB_33      0.0165026000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3979
_reflns_number_total             4294
_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       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0941
_refine_ls_restrained_S_all      1.094
_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)+(0.0575P)²+104.9626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2398
_refine_ls_wR_factor_ref         0.2417
_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 O(H,H) groups
2. Restrained distances
 O6-H6B = O6-H6A
 0.84 with sigma of 0.02
 F5-C4 \\sim F5A-C4A
 with sigma of 0.02
 F6-C4 \\sim F6A-C4A
 with sigma of 0.02
 F4-C4 \\sim F4A-C4A
 with sigma of 0.02
 C4-C3 \\sim C4A-C3
 with sigma of 0.02
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 F5-F4 \\sim F5A-F4A
 with sigma of 0.04
 F5-C3 \\sim F5A-C3
 with sigma of 0.04
 F6-F4 \\sim F6A-F4A
 with sigma of 0.04
 F6-C3 \\sim F6A-C3
 with sigma of 0.04
 F4-C3 \\sim F4A-C3
 with sigma of 0.04
 Mn1-O1 \\sim Mn1A-O1
 with sigma of 0.02
 Mn1-O2 \\sim Mn1A-O2
 with sigma of 0.02
 Mn1-O3 \\sim Mn1A-O3
 with sigma of 0.02
 Mn1-O4 \\sim Mn1A-O4
 with sigma of 0.02
 Mn1-O5 \\sim Mn1A-O5
 with sigma of 0.02
 Mn1-O6 \\sim Mn1A-O6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4) = Uanis(C4A)
Uanis(F5) = Uanis(F5A)
Uanis(F6) = Uanis(F6A)
Uanis(F4A) = Uanis(F4)
Uanis(Mn1) = Uanis(Mn1A)
4. Others
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(C4A)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(C4)=FVAR(1)
 Sof(Mn1A)=1-FVAR(2)
 Sof(Mn1)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_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
Mn1 Mn 0.72305(4) 0.41602(15) 0.66146(4) 0.0188(3) Uani 0.905(2) 1 d . . P A 1
F1 F 0.5386(3) 0.2948(12) 0.52835(19) 0.080(2) Uani 1 1 d . . . A 1
F2 F 0.4726(2) 0.2596(9) 0.5743(2) 0.0593(16) Uani 1 1 d . . . A 1
F3 F 0.5425(3) 0.0452(9) 0.5718(3) 0.0729(18) Uani 1 1 d . . . A 1
F4 F 0.5966(11) 0.9494(16) 0.6843(7) 0.063(4) Uani 0.64(3) 1 d D . P A 1
F4A F 0.5670(17) 0.939(3) 0.6712(12) 0.063(4) Uani 0.36(3) 1 d D . P A 1
F5 F 0.5868(12) 0.772(3) 0.7462(5) 0.041(4) Uani 0.64(3) 1 d D . P A 1
F5A F 0.597(2) 0.804(6) 0.7434(10) 0.041(4) Uani 0.36(3) 1 d D . P A 1
F6 F 0.5081(7) 0.793(3) 0.6824(10) 0.070(6) Uani 0.64(3) 1 d D . P A 1
F6A F 0.5060(13) 0.734(6) 0.6946(18) 0.070(6) Uani 0.36(3) 1 d D . P A 1
F7 F 0.8223(2) 0.2524(7) 0.53546(15) 0.0395(10) Uani 1 1 d . . . A 1
F8 F 0.8731(3) 0.0514(7) 0.59069(19) 0.0542(13) Uani 1 1 d . . . A 1
F9 F 0.9196(2) 0.3079(10) 0.5746(2) 0.0639(17) Uani 1 1 d . . . A 1
F10 F 0.8609(2) 0.9580(7) 0.69321(19) 0.0478(12) Uani 1 1 d . . . A 1
F11 F 0.9129(2) 0.7691(6) 0.75205(15) 0.0376(10) Uani 1 1 d . . . A 1
F12 F 0.9479(2) 0.8147(9) 0.68682(19) 0.0537(14) Uani 1 1 d . . . A 1
O1 O 0.63737(19) 0.2701(7) 0.62150(17) 0.0254(9) Uani 1 1 d . . . A 1
O2 O 0.6590(2) 0.5877(7) 0.69379(17) 0.0304(10) Uani 1 1 d . . . A 1
O3 O 0.8062(2) 0.5909(7) 0.69673(17) 0.0303(10) Uani 1 1 d . . . A 1
O4 O 0.78689(19) 0.2727(7) 0.62486(17) 0.0251(9) Uani 1 1 d . . . A 1
O5 O 0.7055(2) 0.6368(7) 0.60048(16) 0.0272(10) Uani 1 1 d . . . A 1
O6 O 0.7424(2) 0.2202(8) 0.72307(17) 0.0311(11) Uani 1 1 d D . . A 1
H6A H 0.779(2) 0.187(14) 0.740(3) 0.047 Uiso 1 1 d D U . B 1
H6B H 0.720(4) 0.177(13) 0.742(3) 0.047 Uiso 1 1 d D U . C 1
C1 C 0.5811(3) 0.3431(11) 0.6133(3) 0.0308(14) Uani 1 1 d . . . A 1
C2 C 0.5602(3) 0.5031(11) 0.6367(3) 0.0326(14) Uani 1 1 d . . . A 1
H2 H 0.516516 0.541943 0.625530 0.039 Uiso 1 1 calc R U . A 1
C3 C 0.5994(3) 0.6069(10) 0.6749(2) 0.0269(13) Uani 1 1 d D . . A 1
C4 C 0.5720(8) 0.7796(19) 0.6974(6) 0.0311(16) Uani 0.64(3) 1 d D . P A 1
C4A C 0.5674(13) 0.770(3) 0.6969(10) 0.0311(16) Uani 0.36(3) 1 d D . P A 1
C5 C 0.5326(3) 0.2407(11) 0.5717(3) 0.0333(15) Uani 1 1 d . . . A 1
C6 C 0.8541(3) 0.6160(10) 0.6800(2) 0.0275(13) Uani 1 1 d . . . A 1
C7 C 0.8720(3) 0.5139(11) 0.6418(3) 0.0302(14) Uani 1 1 d . . . A 1
H7 H 0.908275 0.558082 0.631284 0.036 Uiso 1 1 calc R U . A 1
C8 C 0.8384(3) 0.3501(11) 0.6186(3) 0.0303(14) Uani 1 1 d . . . A 1
C9 C 0.8954(3) 0.7872(12) 0.7033(2) 0.0317(15) Uani 1 1 d . . . A 1
C10 C 0.8644(3) 0.2437(10) 0.5795(3) 0.0301(14) Uani 1 1 d . . . A 1
C11 C 0.6911(4) 0.5807(10) 0.5486(2) 0.0315(14) Uani 1 1 d . . . A 1
H11A H 0.661509 0.466986 0.541957 0.038 Uiso 1 1 calc R U . A 1
H11B H 0.730788 0.546394 0.538670 0.038 Uiso 1 1 calc R U . A 1
C12 C 0.6595(4) 0.7624(11) 0.5208(3) 0.0366(16) Uani 1 1 d . . . A 1
H12A H 0.612947 0.766176 0.518908 0.044 Uiso 1 1 calc R U . A 1
H12B H 0.665723 0.767878 0.486794 0.044 Uiso 1 1 calc R U . A 1
C13 C 0.6951(4) 0.9291(10) 0.5530(3) 0.0343(15) Uani 1 1 d . . . A 1
H13A H 0.737251 0.954828 0.546009 0.041 Uiso 1 1 calc R U . A 1
H13B H 0.669552 1.051530 0.548163 0.041 Uiso 1 1 calc R U . A 1
C14 C 0.7030(3) 0.8470(9) 0.6047(2) 0.0263(13) Uani 1 1 d . . . A 1
H14A H 0.742950 0.896757 0.627334 0.032 Uiso 1 1 calc R U . A 1
H14B H 0.666235 0.885981 0.617982 0.032 Uiso 1 1 calc R U . A 1
Mn1A Mn 0.7223(4) 0.0881(15) 0.6621(4) 0.0188(3) Uani 0.095(2) 1 d . . P A 2


_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 O1 2.144(4) . ?
Mn1 O2 2.170(5) . ?
Mn1 O3 2.169(5) . ?
Mn1 O4 2.143(4) . ?
Mn1 O5 2.229(4) . ?
Mn1 O6 2.130(5) . ?
F1 C5 1.299(9) . ?
F2 C5 1.320(8) . ?
F3 C5 1.348(9) . ?
F4 F4A 0.65(3) . ?
F4 C4 1.360(13) . ?
F4 C4A 1.46(3) . ?
F4A F6 1.70(3) . ?
F4A C4 1.30(3) . ?
F4A C4A 1.356(17) . ?
F5 C4 1.316(12) . ?
F5 C4A 1.33(4) . ?
F5A C4 1.27(4) . ?
F5A C4A 1.311(16) . ?
F6 F6A 0.54(5) . ?
F6 C4 1.336(12) . ?
F6 C4A 1.25(4) . ?
F6A C4 1.44(4) . ?
F6A C4A 1.331(16) . ?
F7 C10 1.331(8) . ?
F8 C10 1.348(8) . ?
F9 C10 1.306(8) . ?
F10 C9 1.371(9) . ?
F11 C9 1.320(8) . ?
F12 C9 1.338(7) . ?
O1 C1 1.277(8) . ?
O2 C3 1.265(8) . ?
O3 C6 1.246(8) . ?
O4 C8 1.280(8) . ?
O5 C11 1.452(8) . ?
O5 C14 1.439(8) . ?
O6 H6A 0.84(2) . ?
O6 H6B 0.84(2) . ?
C1 C2 1.400(10) . ?
C1 C5 1.520(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(10) . ?
C3 C4 1.522(11) . ?
C3 C4A 1.517(15) . ?
C6 C7 1.403(9) . ?
C6 C9 1.511(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(10) . ?
C8 C10 1.527(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.527(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

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 Mn1 O2 84.92(17) . . ?
O1 Mn1 O3 173.78(19) . . ?
O1 Mn1 O5 87.66(17) . . ?
O2 Mn1 O5 87.08(18) . . ?
O3 Mn1 O2 93.14(18) . . ?
O3 Mn1 O5 86.35(18) . . ?
O4 Mn1 O1 96.50(17) . . ?
O4 Mn1 O2 174.04(19) . . ?
O4 Mn1 O3 84.84(17) . . ?
O4 Mn1 O5 87.19(17) . . ?
O6 Mn1 O1 95.48(19) . . ?
O6 Mn1 O2 91.09(19) . . ?
O6 Mn1 O3 90.46(19) . . ?
O6 Mn1 O4 94.53(18) . . ?
O6 Mn1 O5 176.2(2) . . ?
F4A F4 C4 71(3) . . ?
F4A F4 C4A 68(3) . . ?
C4 F4 C4A 2.6(18) . . ?
F4 F4A F6 129(4) . . ?
F4 F4A C4 81(3) . . ?
F4 F4A C4A 85(3) . . ?
C4 F4A F6 50.7(12) . . ?
C4 F4A C4A 4.4(19) . . ?
C4A F4A F6 46.4(16) . . ?
C4 F5 C4A 5.0(17) . . ?
C4 F5A C4A 4.8(17) . . ?
F6A F6 F4A 138(6) . . ?
F6A F6 C4 90(5) . . ?
F6A F6 C4A 87(5) . . ?
C4 F6 F4A 48.8(12) . . ?
C4A F6 F4A 52.0(13) . . ?
C4A F6 C4 3.4(15) . . ?
F6 F6A C4 68(4) . . ?
F6 F6A C4A 69(4) . . ?
C4A F6A C4 1.9(10) . . ?
C1 O1 Mn1 124.5(4) . . ?
C3 O2 Mn1 124.5(4) . . ?
C6 O3 Mn1 124.9(4) . . ?
C8 O4 Mn1 124.0(4) . . ?
C11 O5 Mn1 122.3(4) . . ?
C14 O5 Mn1 127.7(4) . . ?
C14 O5 C11 109.9(5) . . ?
Mn1 O6 H6A 126(6) . . ?
Mn1 O6 H6B 133(6) . . ?
H6A O6 H6B 99(8) . . ?
O1 C1 C2 128.5(6) . . ?
O1 C1 C5 113.3(6) . . ?
C2 C1 C5 118.2(6) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 C1 123.5(6) . . ?
C3 C2 H2 118.2 . . ?
O2 C3 C2 129.0(6) . . ?
O2 C3 C4 111.5(8) . . ?
O2 C3 C4A 115.1(13) . . ?
C2 C3 C4 119.4(8) . . ?
C2 C3 C4A 115.9(13) . . ?
C4A C3 C4 4.4(15) . . ?
F4 C4 F6A 128(2) . . ?
F4 C4 C3 109.2(10) . . ?
F4A C4 F4 28.3(13) . . ?
F4A C4 F5 125(2) . . ?
F4A C4 F6 80.5(16) . . ?
F4A C4 F6A 102(2) . . ?
F4A C4 C3 113.7(17) . . ?
F5 C4 F4 107.6(12) . . ?
F5 C4 F6 106.7(11) . . ?
F5 C4 F6A 91(3) . . ?
F5 C4 C3 112.1(11) . . ?
F5A C4 F4 94(3) . . ?
F5A C4 F4A 114(2) . . ?
F5A C4 F5 15(3) . . ?
F5A C4 F6 117(3) . . ?
F5A C4 F6A 104(2) . . ?
F5A C4 C3 114(2) . . ?
F6 C4 F4 107.4(12) . . ?
F6 C4 F6A 22(2) . . ?
F6 C4 C3 113.5(12) . . ?
F6A C4 C3 107(2) . . ?
F4 C4A C3 104.5(15) . . ?
F4A C4A F4 26.5(13) . . ?
F4A C4A C3 110.7(17) . . ?
F5 C4A F4 101(2) . . ?
F5 C4A F4A 120(2) . . ?
F5 C4A F6A 96(3) . . ?
F5 C4A C3 111(2) . . ?
F5A C4A F4 88(2) . . ?
F5A C4A F4A 108(2) . . ?
F5A C4A F5 14(3) . . ?
F5A C4A F6A 108(2) . . ?
F5A C4A C3 111.6(19) . . ?
F6 C4A F4 107(2) . . ?
F6 C4A F4A 82(2) . . ?
F6 C4A F5 111.2(19) . . ?
F6 C4A F5A 120(3) . . ?
F6 C4A F6A 24(2) . . ?
F6 C4A C3 120(2) . . ?
F6A C4A F4 129(2) . . ?
F6A C4A F4A 105(2) . . ?
F6A C4A C3 113.1(19) . . ?
F1 C5 F2 110.6(6) . . ?
F1 C5 F3 103.2(7) . . ?
F1 C5 C1 111.6(6) . . ?
F2 C5 F3 104.7(6) . . ?
F2 C5 C1 114.0(6) . . ?
F3 C5 C1 112.0(6) . . ?
O3 C6 C7 128.9(6) . . ?
O3 C6 C9 113.4(6) . . ?
C7 C6 C9 117.7(6) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 C6 122.5(6) . . ?
C8 C7 H7 118.7 . . ?
O4 C8 C7 129.2(6) . . ?
O4 C8 C10 112.8(6) . . ?
C7 C8 C10 118.0(6) . . ?
F10 C9 C6 109.7(5) . . ?
F11 C9 F10 106.8(6) . . ?
F11 C9 F12 108.6(5) . . ?
F11 C9 C6 110.8(6) . . ?
F12 C9 F10 105.8(6) . . ?
F12 C9 C6 114.7(6) . . ?
F7 C10 F8 106.2(6) . . ?
F7 C10 C8 110.4(5) . . ?
F8 C10 C8 110.6(6) . . ?
F9 C10 F7 108.4(6) . . ?
F9 C10 F8 105.9(6) . . ?
F9 C10 C8 115.0(6) . . ?
O5 C11 H11A 110.9 . . ?
O5 C11 H11B 110.9 . . ?
O5 C11 C12 104.3(5) . . ?
H11A C11 H11B 108.9 . . ?
C12 C11 H11A 110.9 . . ?
C12 C11 H11B 110.9 . . ?
C11 C12 H12A 111.3 . . ?
C11 C12 H12B 111.3 . . ?
C11 C12 C13 102.2(6) . . ?
H12A C12 H12B 109.2 . . ?
C13 C12 H12A 111.3 . . ?
C13 C12 H12B 111.3 . . ?
C12 C13 H13A 111.4 . . ?
C12 C13 H13B 111.4 . . ?
H13A C13 H13B 109.3 . . ?
C14 C13 C12 101.7(6) . . ?
C14 C13 H13A 111.4 . . ?
C14 C13 H13B 111.4 . . ?
O5 C14 C13 106.7(5) . . ?
O5 C14 H14A 110.4 . . ?
O5 C14 H14B 110.4 . . ?
C13 C14 H14A 110.4 . . ?
C13 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6A O2 0.84(2) 2.09(5) 2.864(7) 152(8) 4_646 yes
O6 H6B O3 0.84(2) 2.03(4) 2.836(6) 161(9) 4_646 yes

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
Mn1 O1 C1 C2 -16.4(10) . . . . ?
Mn1 O1 C1 C5 162.1(4) . . . . ?
Mn1 O2 C3 C2 12.6(10) . . . . ?
Mn1 O2 C3 C4 -163.3(7) . . . . ?
Mn1 O2 C3 C4A -166.0(11) . . . . ?
Mn1 O3 C6 C7 -13.5(11) . . . . ?
Mn1 O3 C6 C9 163.3(4) . . . . ?
Mn1 O4 C8 C7 15.6(10) . . . . ?
Mn1 O4 C8 C10 -163.7(4) . . . . ?
Mn1 O5 C11 C12 160.1(4) . . . . ?
Mn1 O5 C14 C13 175.5(4) . . . . ?
F4 F4A F6 F6A -11(12) . . . . ?
F4 F4A F6 C4 -24(4) . . . . ?
F4 F4A F6 C4A -25(5) . . . . ?
F4 F4A C4 F5 58(4) . . . . ?
F4 F4A C4 F5A 46(4) . . . . ?
F4 F4A C4 F6 162(4) . . . . ?
F4 F4A C4 F6A 158(4) . . . . ?
F4 F4A C4 C3 -87(4) . . . . ?
F4 F4A C4A F5 51(5) . . . . ?
F4 F4A C4A F5A 42(4) . . . . ?
F4 F4A C4A F6 161(4) . . . . ?
F4 F4A C4A F6A 157(4) . . . . ?
F4 F4A C4A C3 -81(4) . . . . ?
F4A F4 C4 F5 -134(4) . . . . ?
F4A F4 C4 F5A -139(4) . . . . ?
F4A F4 C4 F6 -19(4) . . . . ?
F4A F4 C4 F6A -27(5) . . . . ?
F4A F4 C4 C3 104(4) . . . . ?
F4A F4 C4A F5 -137(4) . . . . ?
F4A F4 C4A F5A -141(4) . . . . ?
F4A F4 C4A F6 -20(4) . . . . ?
F4A F4 C4A F6A -29(5) . . . . ?
F4A F4 C4A C3 107(4) . . . . ?
F4A F6 F6A C4 -9(8) . . . . ?
F4A F6 F6A C4A -11(7) . . . . ?
F4A F6 C4 F4 9.0(19) . . . . ?
F4A F6 C4 F5 124(2) . . . . ?
F4A F6 C4 F5A 113(2) . . . . ?
F4A F6 C4 F6A 172(7) . . . . ?
F4A F6 C4 C3 -112(2) . . . . ?
F4A F6 C4A F4 9(2) . . . . ?
F4A F6 C4A F5 119(3) . . . . ?
F4A F6 C4A F5A 106(2) . . . . ?
F4A F6 C4A F6A 171(7) . . . . ?
F4A F6 C4A C3 -109(2) . . . . ?
F6 F4A C4 F4 -162(4) . . . . ?
F6 F4A C4 F5 -103.9(17) . . . . ?
F6 F4A C4 F5A -115(3) . . . . ?
F6 F4A C4 F6A -3(3) . . . . ?
F6 F4A C4 C3 111.6(15) . . . . ?
F6 F4A C4A F4 -161(4) . . . . ?
F6 F4A C4A F5 -110(2) . . . . ?
F6 F4A C4A F5A -119(3) . . . . ?
F6 F4A C4A F6A -4(3) . . . . ?
F6 F4A C4A C3 118(3) . . . . ?
F6 F6A C4 F4 21(8) . . . . ?
F6 F6A C4 F4A 8(7) . . . . ?
F6 F6A C4 F5 135(6) . . . . ?
F6 F6A C4 F5A 128(7) . . . . ?
F6 F6A C4 C3 -111(6) . . . . ?
F6 F6A C4A F4 23(8) . . . . ?
F6 F6A C4A F4A 10(7) . . . . ?
F6 F6A C4A F5 132(7) . . . . ?
F6 F6A C4A F5A 125(7) . . . . ?
F6 F6A C4A C3 -111(7) . . . . ?
F6A F6 C4 F4 -163(7) . . . . ?
F6A F6 C4 F4A -172(7) . . . . ?
F6A F6 C4 F5 -47(7) . . . . ?
F6A F6 C4 F5A -59(7) . . . . ?
F6A F6 C4 C3 77(7) . . . . ?
F6A F6 C4A F4 -162(6) . . . . ?
F6A F6 C4A F4A -171(7) . . . . ?
F6A F6 C4A F5 -52(7) . . . . ?
F6A F6 C4A F5A -65(7) . . . . ?
F6A F6 C4A C3 80(7) . . . . ?
O1 C1 C2 C3 -1.8(12) . . . . ?
O1 C1 C5 F1 -77.7(8) . . . . ?
O1 C1 C5 F2 156.1(7) . . . . ?
O1 C1 C5 F3 37.4(9) . . . . ?
O2 C3 C4 F4 66.9(16) . . . . ?
O2 C3 C4 F4A 97(2) . . . . ?
O2 C3 C4 F5 -52.2(16) . . . . ?
O2 C3 C4 F5A -36(3) . . . . ?
O2 C3 C4 F6 -173.3(13) . . . . ?
O2 C3 C4 F6A -151(2) . . . . ?
O2 C3 C4A F4 65(2) . . . . ?
O2 C3 C4A F4A 92(2) . . . . ?
O2 C3 C4A F5 -44(3) . . . . ?
O2 C3 C4A F5A -28(2) . . . . ?
O2 C3 C4A F6 -176(2) . . . . ?
O2 C3 C4A F6A -151(2) . . . . ?
O3 C6 C7 C8 -5.3(12) . . . . ?
O3 C6 C9 F10 -62.6(8) . . . . ?
O3 C6 C9 F11 55.1(8) . . . . ?
O3 C6 C9 F12 178.5(6) . . . . ?
O4 C8 C10 F7 62.1(8) . . . . ?
O4 C8 C10 F8 -55.1(8) . . . . ?
O4 C8 C10 F9 -174.9(6) . . . . ?
O5 C11 C12 C13 34.4(7) . . . . ?
C1 C2 C3 O2 3.9(12) . . . . ?
C1 C2 C3 C4 179.5(9) . . . . ?
C1 C2 C3 C4A -177.5(12) . . . . ?
C2 C1 C5 F1 101.0(8) . . . . ?
C2 C1 C5 F2 -25.2(10) . . . . ?
C2 C1 C5 F3 -143.9(7) . . . . ?
C2 C3 C4 F4 -109.4(15) . . . . ?
C2 C3 C4 F4A -79(2) . . . . ?
C2 C3 C4 F5 131.4(13) . . . . ?
C2 C3 C4 F5A 147(3) . . . . ?
C2 C3 C4 F6 10.4(16) . . . . ?
C2 C3 C4 F6A 33(3) . . . . ?
C2 C3 C4A F4 -114.0(17) . . . . ?
C2 C3 C4A F4A -87(2) . . . . ?
C2 C3 C4A F5 137(2) . . . . ?
C2 C3 C4A F5A 153(2) . . . . ?
C2 C3 C4A F6 5(3) . . . . ?
C2 C3 C4A F6A 31(2) . . . . ?
C4 F4 F4A F6 18(3) . . . . ?
C4 F4 F4A C4A 0.3(10) . . . . ?
C4 F4 C4A F4A -174(23) . . . . ?
C4 F4 C4A F5 50(24) . . . . ?
C4 F4 C4A F5A 45(23) . . . . ?
C4 F4 C4A F6 166(25) . . . . ?
C4 F4 C4A F6A 157(25) . . . . ?
C4 F4 C4A C3 -66(23) . . . . ?
C4 F4A F6 F6A 13(10) . . . . ?
C4 F4A F6 C4A -1.5(18) . . . . ?
C4 F4A C4A F4 4(14) . . . . ?
C4 F4A C4A F5 55(15) . . . . ?
C4 F4A C4A F5A 46(14) . . . . ?
C4 F4A C4A F6 165(15) . . . . ?
C4 F4A C4A F6A 161(15) . . . . ?
C4 F4A C4A C3 -77(14) . . . . ?
C4 F5 C4A F4 -25(11) . . . . ?
C4 F5 C4A F4A -45(11) . . . . ?
C4 F5 C4A F5A -7(18) . . . . ?
C4 F5 C4A F6 -138(13) . . . . ?
C4 F5 C4A F6A -156(13) . . . . ?
C4 F5 C4A C3 86(12) . . . . ?
C4 F5A C4A F4 -25(13) . . . . ?
C4 F5A C4A F4A -42(13) . . . . ?
C4 F5A C4A F5 172(20) . . . . ?
C4 F5A C4A F6 -133(14) . . . . ?
C4 F5A C4A F6A -155(14) . . . . ?
C4 F5A C4A C3 80(13) . . . . ?
C4 F6 F6A C4A -1.6(12) . . . . ?
C4 F6 C4A F4 -11(26) . . . . ?
C4 F6 C4A F4A -20(27) . . . . ?
C4 F6 C4A F5 99(27) . . . . ?
C4 F6 C4A F5A 86(27) . . . . ?
C4 F6 C4A F6A 151(25) . . . . ?
C4 F6 C4A C3 -129(28) . . . . ?
C4 F6A C4A F4 -31(51) . . . . ?
C4 F6A C4A F4A -44(52) . . . . ?
C4 F6A C4A F5 79(52) . . . . ?
C4 F6A C4A F5A 71(53) . . . . ?
C4 F6A C4A F6 -54(51) . . . . ?
C4 F6A C4A C3 -165(54) . . . . ?
C4 C3 C4A F4 29(20) . . . . ?
C4 C3 C4A F4A 56(20) . . . . ?
C4 C3 C4A F5 -79(21) . . . . ?
C4 C3 C4A F5A -64(21) . . . . ?
C4 C3 C4A F6 148(23) . . . . ?
C4 C3 C4A F6A 174(22) . . . . ?
C4A F4 F4A F6 18(3) . . . . ?
C4A F4 F4A C4 -0.3(10) . . . . ?
C4A F4 C4 F4A 6(23) . . . . ?
C4A F4 C4 F5 -127(24) . . . . ?
C4A F4 C4 F5A -132(23) . . . . ?
C4A F4 C4 F6 -13(23) . . . . ?
C4A F4 C4 F6A -21(22) . . . . ?
C4A F4 C4 C3 111(24) . . . . ?
C4A F4A F6 F6A 14(9) . . . . ?
C4A F4A F6 C4 1.5(18) . . . . ?
C4A F4A C4 F4 -176(14) . . . . ?
C4A F4A C4 F5 -118(15) . . . . ?
C4A F4A C4 F5A -130(14) . . . . ?
C4A F4A C4 F6 -14(14) . . . . ?
C4A F4A C4 F6A -18(13) . . . . ?
C4A F4A C4 C3 97(15) . . . . ?
C4A F5 C4 F4 153(12) . . . . ?
C4A F5 C4 F4A 128(13) . . . . ?
C4A F5 C4 F5A 173(19) . . . . ?
C4A F5 C4 F6 38(12) . . . . ?
C4A F5 C4 F6A 22(12) . . . . ?
C4A F5 C4 C3 -87(12) . . . . ?
C4A F5A C4 F4 153(14) . . . . ?
C4A F5A C4 F4A 133(14) . . . . ?
C4A F5A C4 F5 -8(20) . . . . ?
C4A F5A C4 F6 42(13) . . . . ?
C4A F5A C4 F6A 22(13) . . . . ?
C4A F5A C4 C3 -94(13) . . . . ?
C4A F6 F6A C4 1.6(12) . . . . ?
C4A F6 C4 F4 168(27) . . . . ?
C4A F6 C4 F4A 159(28) . . . . ?
C4A F6 C4 F5 -77(27) . . . . ?
C4A F6 C4 F5A -88(28) . . . . ?
C4A F6 C4 F6A -29(25) . . . . ?
C4A F6 C4 C3 47(26) . . . . ?
C4A F6A C4 F4 147(54) . . . . ?
C4A F6A C4 F4A 134(54) . . . . ?
C4A F6A C4 F5 -99(53) . . . . ?
C4A F6A C4 F5A -107(54) . . . . ?
C4A F6A C4 F6 125(51) . . . . ?
C4A F6A C4 C3 14(52) . . . . ?
C4A C3 C4 F4 -147(22) . . . . ?
C4A C3 C4 F4A -117(22) . . . . ?
C4A C3 C4 F5 93(21) . . . . ?
C4A C3 C4 F5A 109(21) . . . . ?
C4A C3 C4 F6 -28(21) . . . . ?
C4A C3 C4 F6A -5(19) . . . . ?
C5 C1 C2 C3 179.7(7) . . . . ?
C6 C7 C8 O4 4.1(12) . . . . ?
C6 C7 C8 C10 -176.6(6) . . . . ?
C7 C6 C9 F10 114.6(7) . . . . ?
C7 C6 C9 F11 -127.8(7) . . . . ?
C7 C6 C9 F12 -4.3(10) . . . . ?
C7 C8 C10 F7 -117.3(7) . . . . ?
C7 C8 C10 F8 125.5(7) . . . . ?
C7 C8 C10 F9 5.7(10) . . . . ?
C9 C6 C7 C8 178.1(6) . . . . ?
C11 O5 C14 C13 -7.7(7) . . . . ?
C11 C12 C13 C14 -38.2(7) . . . . ?
C12 C13 C14 O5 28.9(7) . . . . ?
C14 O5 C11 C12 -17.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.081
_oxdiff_exptl_absorpt_empirical_full_min 0.547
