# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_oepg_zn12
_database_code_depnum_ccdc_archive 'CCDC 2091566'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2021-08-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H6 F24 O6 Zn'
_chemical_formula_sum            'C16 H6 F24 O6 Zn'
_chemical_formula_weight         815.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Zn Zn -1.5491 0.6778 '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                   5.1723(8)
_cell_length_b                   10.8211(12)
_cell_length_c                   11.3985(9)
_cell_angle_alpha                72.590(9)
_cell_angle_beta                 86.231(9)
_cell_angle_gamma                88.879(10)
_cell_volume                     607.43(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1992
_cell_measurement_temperature    100.04(11)
_cell_measurement_theta_max      72.6560
_cell_measurement_theta_min      4.0240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.541
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             396
_exptl_crystal_preparation       
'Prepared in-situ under crystallization conditions'
_exptl_crystal_recrystallization_method 
'Grown from a biphasic mixture of an aqueous solution containing the metal salt and a perfluorocarbon phase containing the acac ligand'
_exptl_crystal_size_max          0.497
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3523
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.221
_diffrn_reflns_theta_min         4.073
_diffrn_ambient_temperature      100.04(11)
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  32.00   1.00   10.00    --  -41.59  57.00   0.00  101
  2  ω    -63.00  33.00   1.00   10.00    --  -41.59  38.00 -90.00   96
  3  ω    -74.00  26.00   1.00   10.00    --  -41.59  77.00 120.00  100
  4  ω     97.00 160.00   1.00   35.00    --  107.09 125.00 -60.00   63
  5  ω     32.00 134.00   1.00   35.00    --  107.09 -30.00-180.00  102
  6  ω     39.00 112.00   1.00   35.00    --  107.09-125.00-180.00   73
  7  ω     81.00 172.00   1.00   35.00    --  107.09  45.00   0.00   91
  8  ω    100.00 175.00   1.00   35.00    --  107.09  45.00 120.00   75
  9  ω     25.00 100.00   1.00   35.00    --  107.09 -94.00  30.00   75
 10  ω     98.00 123.00   1.00   35.00    --  107.09 125.00-150.00   25
 11  ω    140.00 167.00   1.00   35.00    --  107.09 125.00-150.00   27
 12  ω     46.00 106.00   1.00   35.00    --  107.09 -94.00 -60.00   60
 13  ω     41.00 106.00   1.00   35.00    --  107.09 -94.00-150.00   65
 14  ω     31.00 124.00   1.00   35.00    --  107.09 -30.00 -30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2017
_reflns_number_total             2188
_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 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.977
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.080
_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)+(0.1454P)²+0.1056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1814
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B)
;
_atom_sites_solution_hydrogens   difmap
_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
Zn1 Zn 0.500000 0.500000 1.000000 0.0210(3) Uani 1 2 d S T P . .
F4 F 0.2003(4) 0.8820(2) 0.62171(18) 0.0293(5) Uani 1 1 d . . . . .
F6 F 0.5581(4) 0.61957(19) 0.58121(18) 0.0279(5) Uani 1 1 d . . . . .
F5 F 0.0475(4) 0.6863(2) 0.65783(18) 0.0275(5) Uani 1 1 d . . . . .
F7 F 0.6300(4) 0.8278(2) 0.51420(17) 0.0270(5) Uani 1 1 d . . . . .
F8 F 0.1421(4) 0.8448(2) 0.40027(18) 0.0314(5) Uani 1 1 d . . . . .
F1 F 0.9316(5) 0.9643(2) 0.82874(19) 0.0369(6) Uani 1 1 d . . . . .
F9 F 0.1703(5) 0.6344(2) 0.4426(2) 0.0361(6) Uani 1 1 d . . . . .
F3 F 1.0761(4) 0.8192(2) 0.9828(2) 0.0341(5) Uani 1 1 d . . . . .
F11 F 0.3439(5) 0.7540(2) 0.21554(19) 0.0370(6) Uani 1 1 d . . . . .
O2 O 0.3161(5) 0.6029(2) 0.8445(2) 0.0231(5) Uani 1 1 d . . . . .
F2 F 0.7361(5) 0.9267(2) 1.0080(2) 0.0388(6) Uani 1 1 d . . . . .
F12 F 0.6012(5) 0.8753(2) 0.27241(19) 0.0378(6) Uani 1 1 d . . . . .
O1 O 0.6704(4) 0.6679(2) 1.0000(2) 0.0221(5) Uani 1 1 d . . . . .
F10 F 0.6639(5) 0.6693(3) 0.3242(2) 0.0415(6) Uani 1 1 d . . . . .
O3 O 0.1787(4) 0.5321(2) 1.1162(2) 0.0248(5) Uani 1 1 d . . . . .
H3A H 0.051808 0.484986 1.112466 0.037 Uiso 1 1 d GR . . . .
H3B H 0.124259 0.609278 1.087480 0.037 Uiso 1 1 d GR . . . .
C4 C 0.3923(6) 0.7108(3) 0.7752(3) 0.0202(6) Uani 1 1 d . . . . .
C1 C 0.8596(6) 0.8718(3) 0.9308(3) 0.0210(6) Uani 1 1 d . . . . .
C5 C 0.2656(6) 0.7555(3) 0.6491(3) 0.0220(7) Uani 1 1 d . . . . .
C2 C 0.6888(6) 0.7674(3) 0.9097(3) 0.0202(6) Uani 1 1 d . . . . .
C6 C 0.4442(6) 0.7363(3) 0.5422(3) 0.0206(7) Uani 1 1 d . . . . .
C7 C 0.3044(7) 0.7439(3) 0.4236(3) 0.0245(7) Uani 1 1 d . . . . .
C3 C 0.5701(6) 0.7946(3) 0.7978(3) 0.0207(7) Uani 1 1 d . . . . .
C8 C 0.4858(7) 0.7604(4) 0.3064(3) 0.0281(8) Uani 1 1 d . . . . .
H3 H 0.604(7) 0.864(4) 0.744(4) 0.013(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.070(2) . ?
Zn1 O2 2.070(2) 2_667 ?
Zn1 O1 2.034(2) 2_667 ?
Zn1 O1 2.034(2) . ?
Zn1 O3 2.145(2) . ?
Zn1 O3 2.145(2) 2_667 ?
F4 C5 1.351(4) . ?
F6 C6 1.345(4) . ?
F5 C5 1.348(4) . ?
F7 C6 1.346(4) . ?
F8 C7 1.337(4) . ?
F1 C1 1.325(4) . ?
F9 C7 1.338(4) . ?
F3 C1 1.338(4) . ?
F11 C8 1.327(4) . ?
O2 C4 1.252(4) . ?
F2 C1 1.326(4) . ?
F12 C8 1.327(4) . ?
O1 C2 1.247(4) . ?
F10 C8 1.316(5) . ?
O3 H3A 0.8499 . ?
O3 H3B 0.8502 . ?
C4 C5 1.557(4) . ?
C4 C3 1.393(5) . ?
C1 C2 1.531(4) . ?
C5 C6 1.541(4) . ?
C2 C3 1.401(5) . ?
C6 C7 1.556(4) . ?
C7 C8 1.548(5) . ?
C3 H3 0.83(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
O2 Zn1 O2 180.0 2_667 . ?
O2 Zn1 O3 89.30(9) . 2_667 ?
O2 Zn1 O3 90.70(9) . . ?
O2 Zn1 O3 90.70(9) 2_667 2_667 ?
O2 Zn1 O3 89.31(9) 2_667 . ?
O1 Zn1 O2 91.42(9) . 2_667 ?
O1 Zn1 O2 91.42(9) 2_667 . ?
O1 Zn1 O2 88.58(9) . . ?
O1 Zn1 O2 88.58(9) 2_667 2_667 ?
O1 Zn1 O1 180.0 2_667 . ?
O1 Zn1 O3 91.19(9) . . ?
O1 Zn1 O3 88.81(9) 2_667 . ?
O1 Zn1 O3 91.19(9) 2_667 2_667 ?
O1 Zn1 O3 88.81(9) . 2_667 ?
O3 Zn1 O3 180.0 . 2_667 ?
C4 O2 Zn1 123.6(2) . . ?
C2 O1 Zn1 124.7(2) . . ?
Zn1 O3 H3A 109.5 . . ?
Zn1 O3 H3B 109.3 . . ?
H3A O3 H3B 104.5 . . ?
O2 C4 C5 114.6(3) . . ?
O2 C4 C3 128.3(3) . . ?
C3 C4 C5 117.1(3) . . ?
F1 C1 F3 107.0(3) . . ?
F1 C1 F2 108.2(3) . . ?
F1 C1 C2 113.9(3) . . ?
F3 C1 C2 110.5(3) . . ?
F2 C1 F3 106.9(3) . . ?
F2 C1 C2 110.0(3) . . ?
F4 C5 C4 110.1(3) . . ?
F4 C5 C6 108.5(3) . . ?
F5 C5 F4 108.2(3) . . ?
F5 C5 C4 108.6(3) . . ?
F5 C5 C6 108.4(3) . . ?
C6 C5 C4 112.9(3) . . ?
O1 C2 C1 113.0(3) . . ?
O1 C2 C3 128.6(3) . . ?
C3 C2 C1 118.4(3) . . ?
F6 C6 F7 108.4(2) . . ?
F6 C6 C5 108.3(2) . . ?
F6 C6 C7 108.4(3) . . ?
F7 C6 C5 108.2(3) . . ?
F7 C6 C7 108.7(3) . . ?
C5 C6 C7 114.6(3) . . ?
F8 C7 F9 109.5(3) . . ?
F8 C7 C6 109.0(3) . . ?
F8 C7 C8 107.3(3) . . ?
F9 C7 C6 108.6(3) . . ?
F9 C7 C8 107.3(3) . . ?
C8 C7 C6 115.0(3) . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 119(3) . . ?
C2 C3 H3 119(3) . . ?
F11 C8 F12 107.9(3) . . ?
F11 C8 C7 108.5(3) . . ?
F12 C8 C7 110.8(3) . . ?
F10 C8 F11 109.3(3) . . ?
F10 C8 F12 109.0(3) . . ?
F10 C8 C7 111.3(3) . . ?

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 H3A O2 0.85 2.11 2.914(3) 158.5 2_567 yes
O3 H3B F3 0.85 2.25 3.076(3) 165.4 1_455 yes
O3 H3B O1 0.85 2.60 3.157(3) 123.8 1_455 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
Zn1 O2 C4 C5 166.5(2) . . . . ?
Zn1 O2 C4 C3 -14.6(5) . . . . ?
Zn1 O1 C2 C1 -171.81(19) . . . . ?
Zn1 O1 C2 C3 10.1(5) . . . . ?
F4 C5 C6 F6 165.4(2) . . . . ?
F4 C5 C6 F7 48.1(3) . . . . ?
F4 C5 C6 C7 -73.4(3) . . . . ?
F6 C6 C7 F8 165.6(2) . . . . ?
F6 C6 C7 F9 46.3(3) . . . . ?
F6 C6 C7 C8 -73.9(4) . . . . ?
F5 C5 C6 F6 -77.3(3) . . . . ?
F5 C5 C6 F7 165.4(2) . . . . ?
F5 C5 C6 C7 43.9(4) . . . . ?
F7 C6 C7 F8 -76.8(3) . . . . ?
F7 C6 C7 F9 163.9(3) . . . . ?
F7 C6 C7 C8 43.7(4) . . . . ?
F8 C7 C8 F11 -63.9(4) . . . . ?
F8 C7 C8 F12 54.3(4) . . . . ?
F8 C7 C8 F10 175.8(3) . . . . ?
F1 C1 C2 O1 165.0(3) . . . . ?
F1 C1 C2 C3 -16.7(4) . . . . ?
F9 C7 C8 F11 53.7(4) . . . . ?
F9 C7 C8 F12 172.0(3) . . . . ?
F9 C7 C8 F10 -66.5(4) . . . . ?
F3 C1 C2 O1 44.4(4) . . . . ?
F3 C1 C2 C3 -137.3(3) . . . . ?
O2 C4 C5 F4 136.6(3) . . . . ?
O2 C4 C5 F5 18.3(4) . . . . ?
O2 C4 C5 C6 -102.0(3) . . . . ?
O2 C4 C3 C2 -1.5(6) . . . . ?
F2 C1 C2 O1 -73.4(4) . . . . ?
F2 C1 C2 C3 104.9(3) . . . . ?
O1 C2 C3 C4 4.3(6) . . . . ?
C4 C5 C6 F6 43.1(4) . . . . ?
C4 C5 C6 F7 -74.2(3) . . . . ?
C4 C5 C6 C7 164.3(3) . . . . ?
C1 C2 C3 C4 -173.7(3) . . . . ?
C5 C4 C3 C2 177.4(3) . . . . ?
C5 C6 C7 F8 44.4(4) . . . . ?
C5 C6 C7 F9 -74.9(4) . . . . ?
C5 C6 C7 C8 164.9(3) . . . . ?
C6 C7 C8 F11 174.6(3) . . . . ?
C6 C7 C8 F12 -67.1(4) . . . . ?
C6 C7 C8 F10 54.4(4) . . . . ?
C3 C4 C5 F4 -42.5(4) . . . . ?
C3 C4 C5 F5 -160.8(3) . . . . ?
C3 C4 C5 C6 79.0(4) . . . . ?

_olex2_exptl_crystal_mounting_method 
'Coated in paratone oil mounted on a nylon loop'
_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
;
####################################################################### 
# 
# 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_oep_mn2_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2091567'
loop_
_audit_author_name
_audit_author_address
'Orhi Esarte Palomero'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2021-06-22 deposited with the CCDC.	2021-08-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H6 F24 Mn O6'
_chemical_formula_sum            'C16 H6 F24 Mn O6'
_chemical_formula_weight         805.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         Mn1C12H6F24O6
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                   10.0420(11)
_cell_length_b                   11.3848(11)
_cell_length_c                   12.868(2)
_cell_angle_alpha                96.865(11)
_cell_angle_beta                 108.718(13)
_cell_angle_gamma                107.875(9)
_cell_volume                     1286.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2649
_cell_measurement_temperature    100.04(12)
_cell_measurement_theta_max      68.1910
_cell_measurement_theta_min      4.3100
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.114
_exptl_absorpt_coefficient_mu    6.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.70a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             782
_exptl_crystal_preparation       
'Prepared in-situ under crystallization conditions'
_exptl_crystal_recrystallization_method 
'Grown from a biphasic mixture of an aqueous solution containing the metal salt and a perfluorocarbon phase containing the acac ligand'
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6851
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.326
_diffrn_reflns_theta_min         3.738
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.04(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  30.00   1.00   15.00    --  -39.84  57.00 -60.00   98
  2  ω   -112.00 -19.00   1.00   15.00    --  -39.84 -57.00 150.00   93
  3  ω     49.00  81.00   1.00   15.00    --   39.84 -99.00 -60.00   32
  4  ω    -33.00  64.00   1.00   15.00    --   39.84 -38.00   0.00   97
  5  ω     47.00 133.00   1.00   42.50    --  107.09 -45.00-180.00   86
  6  ω     40.00  67.00   1.00   42.50    --  107.09-125.00  60.00   27
  7  ω    111.00 178.00   1.00   42.50    --  107.09  77.00-120.00   67
  8  ω     25.00 107.00   1.00   42.50    --  107.09 -94.00  90.00   82
  9  ω     60.00 111.00   1.00   42.50    --  107.09-125.00-120.00   51
 10  ω     45.00 116.00   1.00   42.50    --  107.09 -45.00  90.00   71
 11  ω     84.00 111.00   1.00   42.50    --  107.09-125.00  60.00   27
 12  ω     58.00 107.00   1.00   42.50    --  107.09 -94.00 -90.00   49
 13  ω     36.00 121.00   1.00   42.50    --  107.09 -61.00 -60.00   85
 14  ω     21.00 173.00   1.00   42.50    --  107.09   0.00-120.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1125583000
_diffrn_orient_matrix_UB_12      -0.1368850000
_diffrn_orient_matrix_UB_13      -0.0253196000
_diffrn_orient_matrix_UB_21      0.0987807000
_diffrn_orient_matrix_UB_22      -0.0510840000
_diffrn_orient_matrix_UB_23      -0.0483636000
_diffrn_orient_matrix_UB_31      0.0888796000
_diffrn_orient_matrix_UB_32      -0.0111504000
_diffrn_orient_matrix_UB_33      0.1182888000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                4865
_reflns_number_total             6851
_reflns_special_details          
;
 _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 1.171.41.70a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.70a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.70a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6851
_refine_ls_number_restraints     376
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0885
_refine_ls_restrained_S_all      1.066
_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)+(0.1780P)²+1.1691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2423
_refine_ls_wR_factor_ref         0.2672
_refine_special_details          
'Twinned crystal. Refined using HKLF5 data.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.531(3)
 0.469(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 F13-F14 = F13-F15 = F14-F15 = F13A-F14A = F13A-F15A = F14A-F15A
 2.11 with sigma of 0.02
 C1-F1A = C1-F2A = C1-F3A
 1.32 with sigma of 0.02
 F1A-F2A = F1A-F3A = F2A-F3A
 2.11 with sigma of 0.02
 C9-F13A = C9-F14A = C9-F15A
 1.32 with sigma of 0.02
 C9-F13 = C9-F14 = C9-F15
 1.32 with sigma of 0.02
 O6-H6B
 0.88 with sigma of 0.02
 F13A-C9 \\sim F13-C9
 with sigma of 0.02
 F15A-C9 \\sim F15-C9
 with sigma of 0.02
 F14A-C9 \\sim F14-C9
 with sigma of 0.02
 F1A-C2 \\sim F2A-C2 \\sim F3A-C2
 with sigma of 0.02
 C10-F13 \\sim C10-F14 \\sim C10-F15 \\sim C10-F13A \\sim C10-F14A \\sim
C10-F15A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
F1A \\sim F2A \\sim F3A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
F13A \\sim F14A \\sim F15A \\sim F13 \\sim F14 \\sim F15: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
F3A \\sim F2A \\sim F1A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Others
 Sof(F13)=Sof(F14)=Sof(F15)=1-FVAR(1)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=FVAR(1)
6.a Rotating group:
 O5(H5A,H5B), O6(H6A)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11)
;
_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 0.72030(15) 0.48213(13) 0.94494(11) 0.0205(3) Uani 1 1 d . . . . .
F4 F 0.4800(6) 0.8099(5) 0.7555(4) 0.0292(11) Uani 1 1 d . . . . .
F5 F 0.3447(6) 0.6465(5) 0.7974(4) 0.0302(12) Uani 1 1 d . . . . .
F6 F 0.4544(6) 0.6734(6) 0.5668(5) 0.0364(13) Uani 1 1 d . . . . .
F7 F 0.2379(6) 0.6492(5) 0.5814(5) 0.0344(13) Uani 1 1 d . . . . .
F8 F 0.4387(6) 0.4475(6) 0.5972(5) 0.0359(13) Uani 1 1 d . . . . .
F9 F 0.2459(7) 0.4187(5) 0.6498(5) 0.0380(13) Uani 1 1 d . . . . .
F10 F 0.1917(7) 0.2920(6) 0.4332(6) 0.0495(16) Uani 1 1 d . . . . .
F11 F 0.0678(7) 0.4140(7) 0.4466(6) 0.0481(16) Uani 1 1 d . . . . .
F12 F 0.2513(8) 0.4732(7) 0.3893(5) 0.0471(16) Uani 1 1 d . . . . .
F16 F 0.9564(6) 0.2256(5) 0.8286(5) 0.0332(12) Uani 1 1 d . . . . .
F17 F 0.7781(6) 0.0417(5) 0.7931(4) 0.0299(12) Uani 1 1 d . . . . .
F18 F 0.6163(6) 0.1255(6) 0.5991(5) 0.0402(14) Uani 1 1 d . . . . .
F19 F 0.8367(8) 0.2630(6) 0.6331(5) 0.0421(15) Uani 1 1 d . . . . .
F20 F 0.6993(8) -0.0681(6) 0.5751(5) 0.0450(15) Uani 1 1 d . . . . .
F21 F 0.9380(7) 0.0513(6) 0.6473(5) 0.0393(13) Uani 1 1 d . . . . .
F22 F 0.8000(9) -0.0509(7) 0.4142(6) 0.0525(17) Uani 1 1 d . . . . .
F23 F 0.9107(8) 0.1521(7) 0.4696(6) 0.0533(18) Uani 1 1 d . . . . .
F24 F 0.6688(7) 0.0682(6) 0.4050(5) 0.0405(14) Uani 1 1 d . . . . .
O1 O 0.8781(7) 0.6309(6) 0.9080(5) 0.0248(13) Uani 1 1 d . . . . .
O2 O 0.5607(7) 0.5547(6) 0.8419(5) 0.0236(13) Uani 1 1 d . . . . .
O3 O 0.5315(7) 0.3147(6) 0.9225(5) 0.0265(13) Uani 1 1 d . . . . .
O4 O 0.7742(6) 0.3459(6) 0.8473(5) 0.0237(12) Uani 1 1 d . . . . .
O5 O 0.6865(7) 0.5777(6) 1.0853(5) 0.0286(13) Uani 1 1 d . . . . .
H5A H 0.656368 0.523258 1.124323 0.043 Uiso 1 1 d GR . . . .
H5B H 0.610065 0.603757 1.059922 0.043 Uiso 1 1 d GR . . . .
O6 O 0.9055(7) 0.4766(6) 1.0882(5) 0.0249(13) Uani 1 1 d D . . . .
H6A H 0.975243 0.553626 1.120015 0.037 Uiso 1 1 d GR . . . .
C1 C 1.0034(10) 0.8125(9) 0.8606(8) 0.033(2) Uani 1 1 d D . . . .
C2 C 0.8575(10) 0.7186(8) 0.8611(7) 0.0254(18) Uani 1 1 d D . . . .
C3 C 0.7253(10) 0.7386(8) 0.8138(8) 0.0248(18) Uani 1 1 d . . . . .
H3 H 0.728364 0.812395 0.785647 0.030 Uiso 1 1 calc R . . . .
C4 C 0.5864(10) 0.6535(8) 0.8059(7) 0.0231(18) Uani 1 1 d . . . . .
C5 C 0.4431(10) 0.6823(8) 0.7456(8) 0.0239(17) Uani 1 1 d . . . . .
C6 C 0.3629(10) 0.6215(9) 0.6199(8) 0.0279(19) Uani 1 1 d . . . . .
C7 C 0.3138(10) 0.4732(9) 0.5829(8) 0.0259(18) Uani 1 1 d . . . . .
C8 C 0.2043(11) 0.4119(11) 0.4609(9) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.3704(9) 0.1067(8) 0.8983(7) 0.030(2) Uani 1 1 d D . . . .
C10 C 0.5090(10) 0.1996(8) 0.8864(7) 0.0258(19) Uani 1 1 d D . . . .
C11 C 0.5917(10) 0.1485(9) 0.8413(8) 0.0258(18) Uani 1 1 d . . . . .
H11 H 0.562205 0.058698 0.820120 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7197(9) 0.2270(8) 0.8260(7) 0.0222(17) Uani 1 1 d . . . . .
C13 C 0.8065(9) 0.1599(8) 0.7760(7) 0.0208(16) Uani 1 1 d . . . . .
C14 C 0.7614(10) 0.1486(9) 0.6468(8) 0.0288(19) Uani 1 1 d . . . . .
C15 C 0.8002(11) 0.0469(9) 0.5863(8) 0.033(2) Uani 1 1 d . . . . .
C16 C 0.7934(12) 0.0515(11) 0.4658(9) 0.038(2) Uani 1 1 d . . . . .
F13A F 0.377(3) 0.125(3) 1.0031(14) 0.049(6) Uani 0.43(7) 1 d D U P A 1
F14A F 0.2478(14) 0.127(3) 0.835(3) 0.039(5) Uani 0.43(7) 1 d D U P A 1
F15A F 0.345(3) -0.0136(11) 0.861(3) 0.042(6) Uani 0.43(7) 1 d D U P A 1
F1A F 1.1054(9) 0.8629(9) 0.9587(6) 0.098(4) Uani 1 1 d D U . B 2
F2A F 0.9854(7) 0.8983(6) 0.8042(7) 0.057(2) Uani 1 1 d D U . C 2
F3A F 1.0639(9) 0.7479(7) 0.8038(8) 0.071(2) Uani 1 1 d D U . D 2
F13 F 0.406(2) 0.095(3) 1.0049(10) 0.047(5) Uani 0.57(7) 1 d D U P A 2
F14 F 0.2567(17) 0.1464(17) 0.877(3) 0.043(4) Uani 0.57(7) 1 d D U P A 2
F15 F 0.321(2) -0.0095(10) 0.832(2) 0.030(4) Uani 0.57(7) 1 d D U P A 2
H6B H 0.944(9) 0.418(6) 1.088(7) 0.007(19) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.153(6) . ?
Mn1 O2 2.172(6) . ?
Mn1 O3 2.147(6) . ?
Mn1 O4 2.182(6) . ?
Mn1 O5 2.171(6) . ?
Mn1 O6 2.182(6) . ?
F4 C5 1.363(10) . ?
F5 C5 1.351(10) . ?
F6 C6 1.352(10) . ?
F7 C6 1.342(11) . ?
F8 C7 1.335(11) . ?
F9 C7 1.354(10) . ?
F10 C8 1.324(13) . ?
F11 C8 1.331(12) . ?
F12 C8 1.338(13) . ?
F16 C13 1.348(10) . ?
F17 C13 1.348(10) . ?
F18 C14 1.312(11) . ?
F19 C14 1.354(11) . ?
F20 C15 1.346(12) . ?
F21 C15 1.336(12) . ?
F22 C16 1.302(13) . ?
F23 C16 1.350(13) . ?
F24 C16 1.330(13) . ?
O1 C2 1.263(11) . ?
O2 C4 1.253(11) . ?
O3 C10 1.261(10) . ?
O4 C12 1.251(11) . ?
O5 H5A 0.8859 . ?
O5 H5B 0.8864 . ?
O6 H6A 0.8828 . ?
O6 H6B 0.87(2) . ?
C1 C2 1.528(12) . ?
C1 F1A 1.268(11) . ?
C1 F2A 1.307(10) . ?
C1 F3A 1.368(12) . ?
C2 C3 1.373(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(12) . ?
C4 C5 1.554(12) . ?
C5 C6 1.515(13) . ?
C6 C7 1.570(13) . ?
C7 C8 1.523(14) . ?
C9 C10 1.534(11) . ?
C9 F13A 1.315(13) . ?
C9 F14A 1.342(13) . ?
C9 F15A 1.314(13) . ?
C9 F13 1.337(12) . ?
C9 F14 1.315(12) . ?
C9 F15 1.333(11) . ?
C10 C11 1.375(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.410(12) . ?
C12 C13 1.552(12) . ?
C13 C14 1.554(13) . ?
C14 C15 1.535(14) . ?
C15 C16 1.538(15) . ?

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 81.8(2) . . ?
O1 Mn1 O4 87.7(2) . . ?
O1 Mn1 O5 104.6(2) . . ?
O1 Mn1 O6 90.0(2) . . ?
O2 Mn1 O4 113.9(2) . . ?
O2 Mn1 O6 159.2(3) . . ?
O3 Mn1 O1 161.2(2) . . ?
O3 Mn1 O2 88.0(2) . . ?
O3 Mn1 O4 82.0(2) . . ?
O3 Mn1 O5 90.0(2) . . ?
O3 Mn1 O6 104.5(2) . . ?
O5 Mn1 O2 84.5(3) . . ?
O5 Mn1 O4 159.4(2) . . ?
O5 Mn1 O6 79.0(2) . . ?
O6 Mn1 O4 84.6(2) . . ?
C2 O1 Mn1 129.5(6) . . ?
C4 O2 Mn1 129.0(6) . . ?
C10 O3 Mn1 129.2(6) . . ?
C12 O4 Mn1 128.1(5) . . ?
Mn1 O5 H5A 110.4 . . ?
Mn1 O5 H5B 110.3 . . ?
H5A O5 H5B 103.6 . . ?
Mn1 O6 H6A 110.2 . . ?
Mn1 O6 H6B 124(6) . . ?
H6A O6 H6B 112.5 . . ?
F1A C1 C2 113.1(8) . . ?
F1A C1 F2A 111.3(9) . . ?
F1A C1 F3A 104.8(9) . . ?
F2A C1 C2 114.8(7) . . ?
F2A C1 F3A 102.9(8) . . ?
F3A C1 C2 108.9(8) . . ?
O1 C2 C1 112.8(7) . . ?
O1 C2 C3 128.6(8) . . ?
C3 C2 C1 118.6(8) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.9(8) . . ?
C4 C3 H3 119.0 . . ?
O2 C4 C3 128.2(8) . . ?
O2 C4 C5 114.3(8) . . ?
C3 C4 C5 117.5(8) . . ?
F4 C5 C4 110.1(7) . . ?
F4 C5 C6 105.6(7) . . ?
F5 C5 F4 106.9(7) . . ?
F5 C5 C4 109.1(7) . . ?
F5 C5 C6 109.3(7) . . ?
C6 C5 C4 115.5(7) . . ?
F6 C6 C5 108.7(7) . . ?
F6 C6 C7 107.3(7) . . ?
F7 C6 F6 107.9(7) . . ?
F7 C6 C5 108.5(8) . . ?
F7 C6 C7 107.5(7) . . ?
C5 C6 C7 116.7(7) . . ?
F8 C7 F9 109.4(8) . . ?
F8 C7 C6 107.6(7) . . ?
F8 C7 C8 108.3(8) . . ?
F9 C7 C6 109.1(7) . . ?
F9 C7 C8 107.1(7) . . ?
C8 C7 C6 115.2(8) . . ?
F10 C8 F11 108.6(9) . . ?
F10 C8 F12 108.5(9) . . ?
F10 C8 C7 109.9(9) . . ?
F11 C8 F12 107.3(9) . . ?
F11 C8 C7 111.1(8) . . ?
F12 C8 C7 111.4(8) . . ?
F13A C9 C10 112.3(11) . . ?
F13A C9 F14A 107.4(13) . . ?
F14A C9 C10 108.0(10) . . ?
F15A C9 C10 113.9(12) . . ?
F15A C9 F13A 108.9(14) . . ?
F15A C9 F14A 106.0(13) . . ?
F13 C9 C10 109.5(9) . . ?
F14 C9 C10 112.7(10) . . ?
F14 C9 F13 106.4(11) . . ?
F14 C9 F15 108.1(11) . . ?
F15 C9 C10 112.8(10) . . ?
F15 C9 F13 107.0(11) . . ?
O3 C10 C9 113.3(7) . . ?
O3 C10 C11 129.2(8) . . ?
C11 C10 C9 117.4(8) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.1(8) . . ?
C12 C11 H11 119.4 . . ?
O4 C12 C11 128.5(8) . . ?
O4 C12 C13 114.3(7) . . ?
C11 C12 C13 117.1(7) . . ?
F16 C13 F17 107.8(7) . . ?
F16 C13 C12 109.5(7) . . ?
F16 C13 C14 108.9(7) . . ?
F17 C13 C12 110.3(6) . . ?
F17 C13 C14 108.0(7) . . ?
C12 C13 C14 112.2(7) . . ?
F18 C14 F19 107.6(8) . . ?
F18 C14 C13 109.9(7) . . ?
F18 C14 C15 109.4(8) . . ?
F19 C14 C13 107.3(7) . . ?
F19 C14 C15 108.3(8) . . ?
C15 C14 C13 114.1(8) . . ?
F20 C15 C14 108.4(8) . . ?
F20 C15 C16 105.0(8) . . ?
F21 C15 F20 108.3(8) . . ?
F21 C15 C14 110.5(8) . . ?
F21 C15 C16 107.6(8) . . ?
C14 C15 C16 116.6(8) . . ?
F22 C16 F23 108.0(8) . . ?
F22 C16 F24 109.6(9) . . ?
F22 C16 C15 111.8(9) . . ?
F23 C16 C15 109.9(9) . . ?
F24 C16 F23 106.2(9) . . ?
F24 C16 C15 111.0(8) . . ?

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 C2 C1 174.7(6) . . . . ?
Mn1 O1 C2 C3 -4.7(14) . . . . ?
Mn1 O2 C4 C3 6.3(15) . . . . ?
Mn1 O2 C4 C5 -173.5(5) . . . . ?
Mn1 O3 C10 C9 172.0(5) . . . . ?
Mn1 O3 C10 C11 -6.6(14) . . . . ?
Mn1 O4 C12 C11 12.3(13) . . . . ?
Mn1 O4 C12 C13 -167.8(5) . . . . ?
F4 C5 C6 F6 55.7(9) . . . . ?
F4 C5 C6 F7 -61.4(8) . . . . ?
F4 C5 C6 C7 177.1(7) . . . . ?
F5 C5 C6 F6 170.3(7) . . . . ?
F5 C5 C6 F7 53.3(9) . . . . ?
F5 C5 C6 C7 -68.2(10) . . . . ?
F6 C6 C7 F8 50.0(9) . . . . ?
F6 C6 C7 F9 168.6(7) . . . . ?
F6 C6 C7 C8 -70.9(9) . . . . ?
F7 C6 C7 F8 165.8(7) . . . . ?
F7 C6 C7 F9 -75.6(9) . . . . ?
F7 C6 C7 C8 44.9(10) . . . . ?
F8 C7 C8 F10 48.5(10) . . . . ?
F8 C7 C8 F11 168.6(8) . . . . ?
F8 C7 C8 F12 -71.8(10) . . . . ?
F9 C7 C8 F10 -69.4(10) . . . . ?
F9 C7 C8 F11 50.7(11) . . . . ?
F9 C7 C8 F12 170.3(8) . . . . ?
F16 C13 C14 F18 -158.7(7) . . . . ?
F16 C13 C14 F19 -42.0(9) . . . . ?
F16 C13 C14 C15 78.1(9) . . . . ?
F17 C13 C14 F18 84.5(9) . . . . ?
F17 C13 C14 F19 -158.8(7) . . . . ?
F17 C13 C14 C15 -38.7(10) . . . . ?
F18 C14 C15 F20 -47.9(10) . . . . ?
F18 C14 C15 F21 -166.4(8) . . . . ?
F18 C14 C15 C16 70.3(11) . . . . ?
F19 C14 C15 F20 -164.9(8) . . . . ?
F19 C14 C15 F21 76.6(10) . . . . ?
F19 C14 C15 C16 -46.6(11) . . . . ?
F20 C15 C16 F22 -47.9(11) . . . . ?
F20 C15 C16 F23 -167.9(8) . . . . ?
F20 C15 C16 F24 74.8(10) . . . . ?
F21 C15 C16 F22 67.3(11) . . . . ?
F21 C15 C16 F23 -52.7(11) . . . . ?
F21 C15 C16 F24 -170.0(8) . . . . ?
O1 C2 C3 C4 -4.0(16) . . . . ?
O2 C4 C5 F4 152.2(8) . . . . ?
O2 C4 C5 F5 35.2(10) . . . . ?
O2 C4 C5 C6 -88.3(10) . . . . ?
O3 C10 C11 C12 -2.3(15) . . . . ?
O4 C12 C13 F16 39.5(10) . . . . ?
O4 C12 C13 F17 158.0(7) . . . . ?
O4 C12 C13 C14 -81.6(9) . . . . ?
C1 C2 C3 C4 176.7(9) . . . . ?
C2 C3 C4 O2 3.1(16) . . . . ?
C2 C3 C4 C5 -177.1(8) . . . . ?
C3 C4 C5 F4 -27.6(11) . . . . ?
C3 C4 C5 F5 -144.6(8) . . . . ?
C3 C4 C5 C6 91.9(10) . . . . ?
C4 C5 C6 F6 -66.2(10) . . . . ?
C4 C5 C6 F7 176.7(7) . . . . ?
C4 C5 C6 C7 55.2(10) . . . . ?
C5 C6 C7 F8 -72.2(9) . . . . ?
C5 C6 C7 F9 46.5(10) . . . . ?
C5 C6 C7 C8 167.0(8) . . . . ?
C6 C7 C8 F10 169.0(8) . . . . ?
C6 C7 C8 F11 -70.9(11) . . . . ?
C6 C7 C8 F12 48.7(11) . . . . ?
C9 C10 C11 C12 179.2(8) . . . . ?
C10 C11 C12 O4 -1.0(15) . . . . ?
C10 C11 C12 C13 179.2(8) . . . . ?
C11 C12 C13 F16 -140.7(8) . . . . ?
C11 C12 C13 F17 -22.2(11) . . . . ?
C11 C12 C13 C14 98.3(9) . . . . ?
C12 C13 C14 F18 -37.2(10) . . . . ?
C12 C13 C14 F19 79.5(9) . . . . ?
C12 C13 C14 C15 -160.5(7) . . . . ?
C13 C14 C15 F20 75.6(10) . . . . ?
C13 C14 C15 F21 -42.9(11) . . . . ?
C13 C14 C15 C16 -166.1(8) . . . . ?
C14 C15 C16 F22 -168.0(9) . . . . ?
C14 C15 C16 F23 72.0(11) . . . . ?
C14 C15 C16 F24 -45.2(12) . . . . ?
F13A C9 C10 O3 -56(2) . . . . ?
F13A C9 C10 C11 123(2) . . . . ?
F14A C9 C10 O3 62(2) . . . . ?
F14A C9 C10 C11 -119(2) . . . . ?
F15A C9 C10 O3 180(2) . . . . ?
F15A C9 C10 C11 -1(2) . . . . ?
F1A C1 C2 O1 -56.6(12) . . . . ?
F1A C1 C2 C3 122.8(11) . . . . ?
F2A C1 C2 O1 174.3(8) . . . . ?
F2A C1 C2 C3 -6.3(13) . . . . ?
F3A C1 C2 O1 59.5(10) . . . . ?
F3A C1 C2 C3 -121.1(9) . . . . ?
F13 C9 C10 O3 -79.5(19) . . . . ?
F13 C9 C10 C11 99.2(19) . . . . ?
F14 C9 C10 O3 38.8(19) . . . . ?
F14 C9 C10 C11 -142.5(19) . . . . ?
F15 C9 C10 O3 161.5(16) . . . . ?
F15 C9 C10 C11 -19.8(18) . . . . ?

_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 1.794
_oxdiff_exptl_absorpt_empirical_full_min 0.497
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.531(3) 2807 4245 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.469(3) 2820 4245 nmt -0.9919 0.0082 0.0118 -0.0110 -1.0044 -0.0092 1.0210
0.5346 0.9958

_twin_special_details            
;
Component 2 rotated by -179.7102° 
around [0.00 -0.00 1.00] (reciprocal) or [0.44 0.23 0.87] (direct)
;
