# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_exp_2480_int1
_database_code_depnum_ccdc_archive 'CCDC 2218369'
loop_
_audit_author_name
_audit_author_address
'Alexey Kuzmin'
;Institute of Solid State Physics Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_audit_creation_date             2023-02-06
_chemical_oxdiff_formula         'C132  H92  N4  O20  F48  Mn4  '
_diffrn_orient_matrix_UB_11      -0.0426082000
_diffrn_orient_matrix_UB_12      -0.0111235000
_diffrn_orient_matrix_UB_13      -0.0381693000
_diffrn_orient_matrix_UB_21      0.0167767000
_diffrn_orient_matrix_UB_22      -0.0267715000
_diffrn_orient_matrix_UB_23      0.0166677000
_diffrn_orient_matrix_UB_31      -0.0454262000
_diffrn_orient_matrix_UB_32      0.0005539000
_diffrn_orient_matrix_UB_33      0.0405530000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_audit_creation_method           
;FinalCif V114 by Daniel Kratzert, Freiburg 2023,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C66 H46 F24 Mn2 N2 O10'
_chemical_formula_moiety         'C66 H46 F24 Mn2 N2 O10'
_chemical_formula_weight         1592.93
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_chemical_melting_point          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C26(H26), C31(H31)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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 1.123
_oxdiff_exptl_absorpt_empirical_full_min 0.884
_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'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9995(5)
_cell_length_b                   24.4727(16)
_cell_length_c                   12.1970(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.005(4)
_cell_angle_gamma                90
_cell_volume                     3282.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    102(3)
_cell_measurement_reflns_used    4158
_cell_measurement_theta_min      2.4640
_cell_measurement_theta_max      28.0510
_exptl_crystal_description       plate
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.981
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      102(3)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  21.00   1.00  150.00    --  -12.05 -77.00 120.00   38
  2  ω    -44.00  17.00   1.00  150.00    --  -12.05  77.00   0.00   61
  3  ω     17.00  46.00   1.00  150.00    --   12.05 -77.00 120.00   29
  4  ω    -28.00  60.00   1.00  150.00    --   12.05  19.00 -60.00   88
;
_diffrn_reflns_number            17540
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_theta_min         1.664
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6801
_reflns_number_gt                4593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+5.7507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6801
_refine_ls_number_parameters     472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
N N 0.0061 0.0033 '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'

_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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0607
0 -1 -1 0.0571
-1 -1 0 0.1477
1 1 0 0.2455
0 1 0 0.0010
0 -1 0 0.0361

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 0.9990 1.0002 -0.0493 -0.0101 0.0411
-0.0000 -0.9990 -1.0002 0.0493 0.0101 -0.0411
-0.9995 -0.9972 -0.0000 0.0537 0.0099 0.0448
0.9995 0.9972 0.0000 -0.0537 -0.0099 -0.0448
0.0002 0.9995 0.0001 -0.0111 -0.0268 0.0006
-0.0002 -0.9995 -0.0001 0.0111 0.0268 -0.0006

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
Mn21 Mn 0.46618(5) 0.43388(2) 0.47231(4) 0.01502(15) Uani 1 1 d . . . . .
F1 F 0.3324(2) 0.41017(13) 0.0946(2) 0.0501(8) Uani 1 1 d . . . . .
F2 F 0.4910(3) 0.45829(13) 0.0726(2) 0.0543(8) Uani 1 1 d . . . . .
F3 F 0.4948(2) 0.37313(13) 0.03726(19) 0.0507(8) Uani 1 1 d . . . . .
F4 F 0.82856(18) 0.32453(9) 0.35933(18) 0.0272(5) Uani 1 1 d . . . . .
F5 F 0.7131(2) 0.26598(10) 0.27669(18) 0.0332(6) Uani 1 1 d . . . . .
F6 F 0.7116(2) 0.27252(10) 0.45178(18) 0.0322(6) Uani 1 1 d . . . . .
F7 F 0.0980(2) 0.31805(11) 0.4239(2) 0.0436(7) Uani 1 1 d . . . . .
F8 F 0.2404(3) 0.29463(17) 0.3207(3) 0.0840(13) Uani 1 1 d . . . . .
F9 F 0.2019(3) 0.24813(13) 0.4598(3) 0.0852(13) Uani 1 1 d . . . . .
F10 F 0.4814(2) 0.26206(10) 0.7473(2) 0.0411(7) Uani 1 1 d . . . . .
F11 F 0.4198(3) 0.33210(15) 0.8325(2) 0.0749(11) Uani 1 1 d . . . . .
F12 F 0.5988(3) 0.32947(13) 0.7734(3) 0.0737(11) Uani 1 1 d . . . . .
O1 O 0.3829(2) 0.50803(10) 0.52694(18) 0.0152(5) Uani 1 1 d . . . . .
O2 O 0.4465(2) 0.43375(11) 0.29277(19) 0.0200(6) Uani 1 1 d . . . . .
O3 O 0.5947(2) 0.36809(11) 0.4378(2) 0.0220(6) Uani 1 1 d . . . . .
O4 O 0.3052(2) 0.38278(11) 0.4533(2) 0.0214(6) Uani 1 1 d . . . . .
O5 O 0.4748(2) 0.39165(11) 0.63065(19) 0.0201(6) Uani 1 1 d . . . . .
N1 N 0.2214(3) 0.58496(13) 0.1936(2) 0.0165(7) Uani 1 1 d . . . . .
C1 C 0.2972(3) 0.51217(15) 0.6034(3) 0.0141(8) Uani 1 1 d . . . . .
C2 C 0.3253(3) 0.49159(15) 0.7097(3) 0.0170(8) Uani 1 1 d . . . . .
H2 H 0.402031 0.474843 0.722938 0.020 Uiso 1 1 calc R U . . .
C3 C 0.2453(3) 0.49521(16) 0.7927(3) 0.0191(8) Uani 1 1 d . . . . .
H3 H 0.268061 0.481904 0.863314 0.023 Uiso 1 1 calc R U . . .
C4 C 0.1281(3) 0.51857(15) 0.7760(3) 0.0153(8) Uani 1 1 d . . . . .
C5 C 0.0422(3) 0.51888(17) 0.8603(3) 0.0209(9) Uani 1 1 d . . . . .
H5 H 0.063683 0.504134 0.929992 0.025 Uiso 1 1 calc R U . . .
C6 C -0.0711(3) 0.53994(17) 0.8434(3) 0.0228(9) Uani 1 1 d . . . . .
H6 H -0.127497 0.540594 0.901499 0.027 Uiso 1 1 calc R U . . .
C7 C -0.1040(3) 0.56063(16) 0.7403(3) 0.0214(9) Uani 1 1 d . . . . .
H7 H -0.183444 0.574924 0.728188 0.026 Uiso 1 1 calc R U . . .
C8 C -0.0229(3) 0.56043(16) 0.6567(3) 0.0183(8) Uani 1 1 d . . . . .
H8 H -0.047489 0.574469 0.587167 0.022 Uiso 1 1 calc R U . . .
C9 C 0.0967(3) 0.53992(15) 0.6707(3) 0.0150(8) Uani 1 1 d . . . . .
C10 C 0.1850(3) 0.53842(15) 0.5826(3) 0.0151(8) Uani 1 1 d . . . . .
C11 C 0.1559(3) 0.56585(16) 0.4821(3) 0.0178(8) Uani 1 1 d . . . . .
H11 H 0.087396 0.589424 0.484396 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2118(3) 0.56320(16) 0.3839(3) 0.0167(8) Uani 1 1 d . . . . .
H12 H 0.282331 0.541114 0.377755 0.020 Uiso 1 1 calc R U . . .
C13 C 0.1693(3) 0.59187(16) 0.2907(3) 0.0157(8) Uani 1 1 d . . . . .
C14 C 0.0673(3) 0.63411(16) 0.2782(3) 0.0184(8) Uani 1 1 d . . . . .
C15 C 0.0670(3) 0.64378(16) 0.1555(3) 0.0207(8) Uani 1 1 d . . . . .
C16 C -0.0089(4) 0.67489(18) 0.0896(3) 0.0289(10) Uani 1 1 d . . . . .
H16 H -0.074756 0.694545 0.119882 0.035 Uiso 1 1 calc R U . . .
C17 C 0.0130(4) 0.67692(19) -0.0223(3) 0.0314(10) Uani 1 1 d . . . . .
H17 H -0.039320 0.697649 -0.069070 0.038 Uiso 1 1 calc R U . . .
C18 C 0.1101(4) 0.64905(19) -0.0661(3) 0.0300(10) Uani 1 1 d . . . . .
H18 H 0.124313 0.651629 -0.142521 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1871(4) 0.61746(18) -0.0012(3) 0.0252(9) Uani 1 1 d . . . . .
H19 H 0.253690 0.598146 -0.031133 0.030 Uiso 1 1 calc R U . . .
C20 C 0.1622(3) 0.61548(16) 0.1094(3) 0.0184(8) Uani 1 1 d . . . . .
C21 C 0.3264(3) 0.54965(17) 0.1727(3) 0.0239(9) Uani 1 1 d . . . . .
H21A H 0.399303 0.565438 0.207477 0.036 Uiso 1 1 calc R U . . .
H21B H 0.338311 0.546708 0.093470 0.036 Uiso 1 1 calc R U . . .
H21C H 0.311676 0.513252 0.203194 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1039(4) 0.68701(16) 0.3392(3) 0.0252(9) Uani 1 1 d . . . . .
H22A H 0.107158 0.680041 0.418326 0.038 Uiso 1 1 calc R U . . .
H22B H 0.043670 0.715580 0.323228 0.038 Uiso 1 1 calc R U . . .
H22C H 0.183949 0.699026 0.314804 0.038 Uiso 1 1 calc R U . . .
C23 C -0.0582(3) 0.61455(17) 0.3151(3) 0.0236(9) Uani 1 1 d . . . . .
H23A H -0.075124 0.578378 0.283957 0.035 Uiso 1 1 calc R U . . .
H23B H -0.120561 0.640419 0.289653 0.035 Uiso 1 1 calc R U . . .
H23C H -0.059006 0.612370 0.395353 0.035 Uiso 1 1 calc R U . . .
C24 C 0.4508(4) 0.4087(2) 0.1083(3) 0.0328(11) Uani 1 1 d . . . . .
C25 C 0.4917(3) 0.40009(17) 0.2264(3) 0.0240(9) Uani 1 1 d . . . . .
C26 C 0.5736(3) 0.35750(18) 0.2449(3) 0.0269(10) Uani 1 1 d . . . . .
H26 H 0.598792 0.335819 0.184751 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6201(3) 0.34586(17) 0.3510(3) 0.0228(9) Uani 1 1 d . . . . .
C28 C 0.7180(3) 0.30132(17) 0.3608(3) 0.0225(9) Uani 1 1 d . . . . .
C29 C 0.2095(4) 0.29845(18) 0.4248(4) 0.0295(10) Uani 1 1 d . . . . .
C30 C 0.2967(3) 0.33507(18) 0.4884(3) 0.0251(9) Uani 1 1 d . . . . .
C31 C 0.3570(4) 0.31250(18) 0.5789(3) 0.0277(10) Uani 1 1 d . . . . .
H31 H 0.343094 0.275265 0.596798 0.033 Uiso 1 1 calc R U . . .
C32 C 0.4378(3) 0.34315(18) 0.6444(3) 0.0244(9) Uani 1 1 d . . . . .
C33 C 0.4872(4) 0.31616(18) 0.7490(3) 0.0264(9) Uani 1 1 d . . . . .


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
Mn21 O1 2.144(2) . ?
Mn21 O1 2.186(2) 3_666 ?
Mn21 O2 2.197(2) . ?
Mn21 O3 2.188(3) . ?
Mn21 O4 2.177(3) . ?
Mn21 O5 2.191(2) . ?
F1 C24 1.310(5) . ?
F2 C24 1.365(5) . ?
F3 C24 1.326(5) . ?
F4 C28 1.343(4) . ?
F5 C28 1.342(4) . ?
F6 C28 1.318(4) . ?
F7 C29 1.317(5) . ?
F8 C29 1.324(5) . ?
F9 C29 1.306(5) . ?
F10 C33 1.326(5) . ?
F11 C33 1.328(5) . ?
F12 C33 1.300(5) . ?
O1 C1 1.342(4) . ?
O2 C25 1.263(4) . ?
O3 C27 1.227(4) . ?
O4 C30 1.248(5) . ?
O5 C32 1.267(5) . ?
N1 C13 1.335(4) . ?
N1 C20 1.418(5) . ?
N1 C21 1.469(5) . ?
C1 C2 1.419(5) . ?
C1 C10 1.410(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.356(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(5) . ?
C4 C5 1.408(5) . ?
C4 C9 1.423(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.361(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.366(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.415(5) . ?
C9 C10 1.462(5) . ?
C10 C11 1.429(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.358(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.409(5) . ?
C13 C14 1.531(5) . ?
C14 C15 1.515(5) . ?
C14 C22 1.543(5) . ?
C14 C23 1.536(5) . ?
C15 C16 1.379(5) . ?
C15 C20 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.516(6) . ?
C25 C26 1.394(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.412(5) . ?
C27 C28 1.535(5) . ?
C29 C30 1.516(6) . ?
C30 C31 1.392(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(6) . ?
C32 C33 1.527(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
O1 Mn21 O1 77.11(9) . 3_666 ?
O1 Mn21 O2 93.83(9) 3_666 . ?
O1 Mn21 O2 106.01(9) . . ?
O1 Mn21 O3 164.45(10) . . ?
O1 Mn21 O3 89.20(9) 3_666 . ?
O1 Mn21 O4 99.67(9) . . ?
O1 Mn21 O5 97.90(9) . . ?
O1 Mn21 O5 106.36(9) 3_666 . ?
O3 Mn21 O2 81.95(9) . . ?
O3 Mn21 O5 78.71(9) . . ?
O4 Mn21 O1 172.09(10) . 3_666 ?
O4 Mn21 O2 80.04(9) . . ?
O4 Mn21 O3 94.82(10) . . ?
O4 Mn21 O5 81.14(10) . . ?
O5 Mn21 O2 151.65(10) . . ?
Mn21 O1 Mn21 102.89(9) . 3_666 ?
C1 O1 Mn21 126.1(2) . . ?
C1 O1 Mn21 119.4(2) . 3_666 ?
C25 O2 Mn21 127.4(2) . . ?
C27 O3 Mn21 130.5(3) . . ?
C30 O4 Mn21 124.5(2) . . ?
C32 O5 Mn21 123.3(2) . . ?
C13 N1 C20 112.1(3) . . ?
C13 N1 C21 125.4(3) . . ?
C20 N1 C21 122.5(3) . . ?
O1 C1 C2 117.6(3) . . ?
O1 C1 C10 122.2(3) . . ?
C10 C1 C2 120.1(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C9 118.8(3) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 C9 120.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(3) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 120.0(3) . . ?
C8 C9 C4 116.7(3) . . ?
C8 C9 C10 123.2(3) . . ?
C1 C10 C9 118.0(3) . . ?
C1 C10 C11 123.4(3) . . ?
C11 C10 C9 118.5(3) . . ?
C10 C11 H11 115.2 . . ?
C12 C11 C10 129.6(3) . . ?
C12 C11 H11 115.2 . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 122.7(3) . . ?
C13 C12 H12 118.7 . . ?
N1 C13 C12 120.8(3) . . ?
N1 C13 C14 108.8(3) . . ?
C12 C13 C14 130.4(3) . . ?
C13 C14 C22 109.5(3) . . ?
C13 C14 C23 114.9(3) . . ?
C15 C14 C13 101.1(3) . . ?
C15 C14 C22 109.9(3) . . ?
C15 C14 C23 110.6(3) . . ?
C23 C14 C22 110.4(3) . . ?
C16 C15 C14 130.8(3) . . ?
C16 C15 C20 119.6(3) . . ?
C20 C15 C14 109.6(3) . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.6(4) . . ?
C17 C16 H16 120.7 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.6(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 121.7 . . ?
C20 C19 C18 116.6(4) . . ?
C20 C19 H19 121.7 . . ?
C15 C20 N1 108.1(3) . . ?
C19 C20 N1 128.9(3) . . ?
C19 C20 C15 123.0(4) . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F1 C24 F2 105.2(4) . . ?
F1 C24 F3 108.0(4) . . ?
F1 C24 C25 113.7(3) . . ?
F2 C24 C25 109.5(4) . . ?
F3 C24 F2 104.6(3) . . ?
F3 C24 C25 115.1(4) . . ?
O2 C25 C24 113.9(4) . . ?
O2 C25 C26 130.1(4) . . ?
C26 C25 C24 116.0(3) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.5(4) . . ?
C27 C26 H26 119.3 . . ?
O3 C27 C26 128.1(4) . . ?
O3 C27 C28 114.7(3) . . ?
C26 C27 C28 117.2(3) . . ?
F4 C28 C27 109.4(3) . . ?
F5 C28 F4 106.7(3) . . ?
F5 C28 C27 112.3(3) . . ?
F6 C28 F4 107.4(3) . . ?
F6 C28 F5 107.3(3) . . ?
F6 C28 C27 113.4(3) . . ?
F7 C29 F8 105.8(4) . . ?
F7 C29 C30 111.7(3) . . ?
F8 C29 C30 111.2(3) . . ?
F9 C29 F7 106.3(4) . . ?
F9 C29 F8 105.4(4) . . ?
F9 C29 C30 115.7(4) . . ?
O4 C30 C29 115.3(4) . . ?
O4 C30 C31 127.3(4) . . ?
C31 C30 C29 117.4(4) . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.9(4) . . ?
C32 C31 H31 119.1 . . ?
O5 C32 C31 128.9(4) . . ?
O5 C32 C33 113.9(4) . . ?
C31 C32 C33 117.2(4) . . ?
F10 C33 F11 106.1(3) . . ?
F10 C33 C32 113.8(3) . . ?
F11 C33 C32 108.6(3) . . ?
F12 C33 F10 107.4(3) . . ?
F12 C33 F11 106.8(4) . . ?
F12 C33 C32 113.8(3) . . ?

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
Mn21 O1 C1 C2 58.2(4) . . . . ?
Mn21 O1 C1 C2 -78.5(4) 3_666 . . . ?
Mn21 O1 C1 C10 -125.1(3) . . . . ?
Mn21 O1 C1 C10 98.2(3) 3_666 . . . ?
Mn21 O2 C25 C24 174.7(3) . . . . ?
Mn21 O2 C25 C26 -6.5(6) . . . . ?
Mn21 O3 C27 C26 1.3(6) . . . . ?
Mn21 O3 C27 C28 179.1(2) . . . . ?
Mn21 O4 C30 C29 -152.0(2) . . . . ?
Mn21 O4 C30 C31 28.6(5) . . . . ?
Mn21 O5 C32 C31 -19.7(5) . . . . ?
Mn21 O5 C32 C33 162.0(2) . . . . ?
F1 C24 C25 O2 -53.3(5) . . . . ?
F1 C24 C25 C26 127.7(4) . . . . ?
F2 C24 C25 O2 64.0(4) . . . . ?
F2 C24 C25 C26 -115.0(4) . . . . ?
F3 C24 C25 O2 -178.6(4) . . . . ?
F3 C24 C25 C26 2.4(6) . . . . ?
F7 C29 C30 O4 -59.4(5) . . . . ?
F7 C29 C30 C31 120.0(4) . . . . ?
F8 C29 C30 O4 58.5(5) . . . . ?
F8 C29 C30 C31 -122.0(4) . . . . ?
F9 C29 C30 O4 178.7(4) . . . . ?
F9 C29 C30 C31 -1.8(5) . . . . ?
O1 C1 C2 C3 178.4(3) . . . . ?
O1 C1 C10 C9 178.9(3) . . . . ?
O1 C1 C10 C11 -4.3(6) . . . . ?
O2 C25 C26 C27 0.1(7) . . . . ?
O3 C27 C28 F4 -83.6(4) . . . . ?
O3 C27 C28 F5 158.1(3) . . . . ?
O3 C27 C28 F6 36.3(5) . . . . ?
O4 C30 C31 C32 0.6(6) . . . . ?
O5 C32 C33 F10 -159.9(3) . . . . ?
O5 C32 C33 F11 82.2(4) . . . . ?
O5 C32 C33 F12 -36.5(5) . . . . ?
N1 C13 C14 C15 5.4(4) . . . . ?
N1 C13 C14 C22 -110.6(3) . . . . ?
N1 C13 C14 C23 124.5(3) . . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
C1 C10 C11 C12 15.1(6) . . . . ?
C2 C1 C10 C9 -4.5(5) . . . . ?
C2 C1 C10 C11 172.3(4) . . . . ?
C2 C3 C4 C5 175.6(4) . . . . ?
C2 C3 C4 C9 -2.0(6) . . . . ?
C3 C4 C5 C6 -178.3(4) . . . . ?
C3 C4 C9 C8 177.2(3) . . . . ?
C3 C4 C9 C10 -1.0(5) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
C4 C9 C10 C1 4.2(5) . . . . ?
C4 C9 C10 C11 -172.8(3) . . . . ?
C5 C4 C9 C8 -0.4(5) . . . . ?
C5 C4 C9 C10 -178.6(4) . . . . ?
C5 C6 C7 C8 -0.8(6) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C7 C8 C9 C4 1.0(6) . . . . ?
C7 C8 C9 C10 179.1(4) . . . . ?
C8 C9 C10 C1 -173.9(3) . . . . ?
C8 C9 C10 C11 9.2(6) . . . . ?
C9 C4 C5 C6 -0.8(6) . . . . ?
C9 C10 C11 C12 -168.1(4) . . . . ?
C10 C1 C2 C3 1.6(6) . . . . ?
C10 C11 C12 C13 178.0(4) . . . . ?
C11 C12 C13 N1 -174.9(3) . . . . ?
C11 C12 C13 C14 6.5(6) . . . . ?
C12 C13 C14 C15 -175.9(4) . . . . ?
C12 C13 C14 C22 68.1(5) . . . . ?
C12 C13 C14 C23 -56.8(5) . . . . ?
C13 N1 C20 C15 0.3(4) . . . . ?
C13 N1 C20 C19 -177.8(4) . . . . ?
C13 C14 C15 C16 175.3(4) . . . . ?
C13 C14 C15 C20 -5.2(4) . . . . ?
C14 C15 C16 C17 179.3(4) . . . . ?
C14 C15 C20 N1 3.4(4) . . . . ?
C14 C15 C20 C19 -178.3(4) . . . . ?
C15 C16 C17 C18 -1.1(7) . . . . ?
C16 C15 C20 N1 -177.1(4) . . . . ?
C16 C15 C20 C19 1.2(6) . . . . ?
C16 C17 C18 C19 1.3(7) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C18 C19 C20 N1 176.9(4) . . . . ?
C18 C19 C20 C15 -1.0(6) . . . . ?
C20 N1 C13 C12 177.3(3) . . . . ?
C20 N1 C13 C14 -3.8(4) . . . . ?
C20 C15 C16 C17 -0.1(6) . . . . ?
C21 N1 C13 C12 -1.8(6) . . . . ?
C21 N1 C13 C14 177.1(3) . . . . ?
C21 N1 C20 C15 179.5(3) . . . . ?
C21 N1 C20 C19 1.3(6) . . . . ?
C22 C14 C15 C16 -69.0(5) . . . . ?
C22 C14 C15 C20 110.4(4) . . . . ?
C23 C14 C15 C16 53.2(6) . . . . ?
C23 C14 C15 C20 -127.4(4) . . . . ?
C24 C25 C26 C27 179.0(4) . . . . ?
C25 C26 C27 O3 2.8(7) . . . . ?
C25 C26 C27 C28 -174.9(4) . . . . ?
C26 C27 C28 F4 94.4(4) . . . . ?
C26 C27 C28 F5 -23.9(5) . . . . ?
C26 C27 C28 F6 -145.7(4) . . . . ?
C29 C30 C31 C32 -178.8(3) . . . . ?
C30 C31 C32 O5 -5.2(6) . . . . ?
C30 C31 C32 C33 173.0(3) . . . . ?
C31 C32 C33 F10 21.6(5) . . . . ?
C31 C32 C33 F11 -96.3(4) . . . . ?
C31 C32 C33 F12 145.0(4) . . . . ?

