# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_AX2324
_database_code_depnum_ccdc_archive 'CCDC 2187359'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H16 F6 Mn N4 O6 S2'
_chemical_formula_weight         593.39

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   8.8255(10)
_cell_length_b                   11.6235(14)
_cell_length_c                   12.5980(15)
_cell_angle_alpha                73.4523(18)
_cell_angle_beta                 75.8056(18)
_cell_angle_gamma                72.4567(18)
_cell_volume                     1163.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.42

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             598
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            52834
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.713
_diffrn_reflns_theta_max         29.145
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6252
_reflns_number_gt                4888
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0438P)²+0.9697P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6252
_refine_ls_number_parameters     461
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 1.1443(3) 0.2032(3) 0.8696(3) 0.0613(7) Uani 1 1 d . . . . .
H1 H 1.154235 0.120411 0.866724 0.074 Uiso 1 1 calc R U . . .
C2 C 1.2653(3) 0.2294(4) 0.9038(3) 0.0702(9) Uani 1 1 d . . . . .
H2B H 1.357548 0.165671 0.923263 0.084 Uiso 1 1 calc R U . . .
C3 C 1.2506(3) 0.3485(3) 0.9092(2) 0.0619(8) Uani 1 1 d . . . . .
H3 H 1.332404 0.368043 0.932645 0.074 Uiso 1 1 calc R U . . .
C4 C 1.1155(3) 0.4400(3) 0.88008(19) 0.0489(6) Uani 1 1 d . . . . .
H4 H 1.103511 0.522962 0.883335 0.059 Uiso 1 1 calc R U . . .
C5 C 0.9972(3) 0.4086(2) 0.84591(18) 0.0395(5) Uani 1 1 d . . . . .
C6 C 0.8434(3) 0.5025(2) 0.8193(2) 0.0430(5) Uani 1 1 d . . . . .
H6A H 0.764037 0.506957 0.889757 0.052 Uiso 1 1 calc R U . . .
H6B H 0.865658 0.585159 0.786717 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6052(3) 0.5319(2) 0.7360(2) 0.0444(5) Uani 1 1 d . . . . .
H7A H 0.595704 0.617901 0.690667 0.053 Uiso 1 1 calc R U . . .
H7B H 0.545814 0.535863 0.813098 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5297(3) 0.4643(2) 0.68544(19) 0.0392(4) Uani 1 1 d . . . . .
C9 C 0.3881(3) 0.5241(2) 0.6420(2) 0.0473(5) Uani 1 1 d . . . . .
H9 H 0.340018 0.609514 0.639943 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3191(3) 0.4564(3) 0.6021(2) 0.0563(7) Uani 1 1 d . . . . .
H10 H 0.221257 0.494277 0.573456 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3934(4) 0.3337(3) 0.6042(2) 0.0640(8) Uani 1 1 d . . . . .
H11 H 0.347758 0.286009 0.576667 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5351(4) 0.2805(3) 0.6467(2) 0.0585(7) Uani 1 1 d . . . . .
H12 H 0.587087 0.196135 0.646394 0.070 Uiso 1 1 calc R U . . .
C15 C 0.8865(3) -0.0373(2) 0.80098(18) 0.0438(5) Uani 1 1 d . . . . .
C16 C 0.9436(4) -0.1688(2) 0.7999(2) 0.0624(8) Uani 1 1 d . . . . .
H16A H 0.850882 -0.204123 0.813880 0.094 Uiso 1 1 calc R U . . .
H16B H 1.009325 -0.212081 0.858648 0.094 Uiso 1 1 calc R U . . .
H16C H 1.008916 -0.178272 0.726356 0.094 Uiso 1 1 calc R U . . .
Mn1 Mn 0.81827(4) 0.26428(3) 0.77150(3) 0.03701(10) Uani 1 1 d D . . . .
N1 N 1.0124(2) 0.29209(19) 0.84032(17) 0.0439(4) Uani 1 1 d . . . . .
N2 N 0.7747(2) 0.47086(17) 0.74039(18) 0.0401(4) Uani 1 1 d . . . . .
H2A H 0.831(4) 0.502(3) 0.663(3) 0.070(9) Uiso 1 1 d . . . . .
N3 N 0.6020(2) 0.34408(18) 0.68862(17) 0.0442(4) Uani 1 1 d . . . . .
N4 N 0.8456(3) 0.06518(18) 0.79905(17) 0.0465(5) Uani 1 1 d . . . . .
C13A C 0.5464(4) 0.1603(3) 1.1467(3) 0.0475(7) Uani 0.748(2) 1 d D U P A 1
F1A F 0.5727(4) 0.1265(3) 1.2518(2) 0.0825(9) Uani 0.748(2) 1 d D U P A 1
F2A F 0.4060(2) 0.24548(19) 1.14659(19) 0.0523(5) Uani 0.748(2) 1 d D . P A 1
F3A F 0.5246(4) 0.0664(3) 1.1189(3) 0.0758(9) Uani 0.748(2) 1 d D U P A 1
S1A S 0.71017(10) 0.22121(7) 1.05117(6) 0.0357(2) Uani 0.748(2) 1 d D . P A 1
O1A O 0.6621(5) 0.2585(7) 0.9420(3) 0.0448(11) Uani 0.748(2) 1 d D . P A 1
O2A O 0.8476(5) 0.1173(3) 1.0612(4) 0.0532(9) Uani 0.748(2) 1 d D . P A 1
O3A O 0.7078(5) 0.3267(7) 1.0925(5) 0.0443(9) Uani 0.748(2) 1 d D . P A 1
C13B C 0.6847(10) 0.1111(7) 1.0962(6) 0.059(2) Uani 0.252(2) 1 d D U P A 2
F1B F 0.5955(11) 0.0510(8) 1.0716(8) 0.068(2) Uani 0.252(2) 1 d D U P A 2
F2B F 0.8394(11) 0.0708(9) 1.0526(11) 0.069(3) Uani 0.252(2) 1 d D . P A 2
F3B F 0.6687(14) 0.0830(8) 1.2075(6) 0.084(2) Uani 0.252(2) 1 d D U P A 2
S1B S 0.6173(3) 0.2787(2) 1.04070(17) 0.0371(7) Uani 0.252(2) 1 d D . P A 2
O1B O 0.6326(13) 0.2803(18) 0.9255(6) 0.032(2) Uani 0.252(2) 1 d D . P A 2
O2B O 0.4496(7) 0.3056(11) 1.0899(7) 0.065(2) Uani 0.252(2) 1 d D . P A 2
O3B O 0.7349(18) 0.321(2) 1.0722(19) 0.0443(9) Uani 0.252(2) 1 d D . P A 2
C14A C 1.1897(5) 0.0884(4) 0.5122(3) 0.0434(10) Uani 0.724(3) 1 d D U P A 1
F4A F 1.1327(4) -0.0007(2) 0.5870(3) 0.0770(9) Uani 0.724(3) 1 d D U P A 1
F5A F 1.2324(3) 0.0581(2) 0.4136(2) 0.0674(7) Uani 0.724(3) 1 d D U P A 1
F6A F 1.3237(3) 0.0905(3) 0.5415(3) 0.0707(8) Uani 0.724(3) 1 d D U P A 1
S2A S 1.0423(3) 0.2383(2) 0.5056(2) 0.0348(4) Uani 0.724(3) 1 d D . P A 1
O4A O 1.0120(3) 0.2546(2) 0.61944(18) 0.0422(5) Uani 0.724(3) 1 d D . P A 1
O5A O 0.9096(3) 0.2215(3) 0.4721(3) 0.0625(9) Uani 0.724(3) 1 d D . P A 1
O6A O 1.1306(4) 0.3212(2) 0.4265(2) 0.0663(8) Uani 0.724(3) 1 d D . P A 1
C14B C 1.1897(11) 0.1325(9) 0.5047(7) 0.054(3) Uani 0.276(3) 1 d D U P A 2
F4B F 1.1452(12) 0.0359(7) 0.4981(10) 0.090(3) Uani 0.276(3) 1 d D U P A 2
F5B F 1.3035(8) 0.1571(7) 0.4172(8) 0.096(3) Uani 0.276(3) 1 d D U P A 2
F6B F 1.2498(12) 0.1004(8) 0.5987(8) 0.080(2) Uani 0.276(3) 1 d D U P A 2
S2B S 1.0241(9) 0.2700(5) 0.5031(6) 0.0404(13) Uani 0.276(3) 1 d D . P A 2
O4B O 0.9198(11) 0.2317(9) 0.6057(6) 0.080(3) Uani 0.276(3) 1 d D . P A 2
O5B O 0.9569(9) 0.2820(8) 0.4080(6) 0.0523(18) Uani 0.276(3) 1 d D . P A 2
O6B O 1.0901(8) 0.3668(6) 0.5027(7) 0.0561(19) Uani 0.276(3) 1 d 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
C1 N1 1.352(3) . ?
C1 C2 1.384(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(5) . ?
C2 H2B 0.9500 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.341(3) . ?
C5 C6 1.506(3) . ?
C6 N2 1.460(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N2 1.457(3) . ?
C7 C8 1.509(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N3 1.343(3) . ?
C8 C9 1.393(3) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9500 . ?
C12 N3 1.346(3) . ?
C12 H12 0.9500 . ?
C15 N4 1.131(3) . ?
C15 C16 1.460(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
Mn1 O4B 2.154(6) . ?
Mn1 N4 2.186(2) . ?
Mn1 O1B 2.224(7) . ?
Mn1 N3 2.226(2) . ?
Mn1 O4A 2.237(2) . ?
Mn1 N1 2.2392(19) . ?
Mn1 O1A 2.245(3) . ?
Mn1 N2 2.2468(19) . ?
N2 H2A 1.00(3) . ?
C13A F3A 1.315(4) . ?
C13A F1A 1.328(4) . ?
C13A F2A 1.333(3) . ?
C13A S1A 1.821(3) . ?
S1A O2A 1.432(4) . ?
S1A O1A 1.447(3) . ?
S1A O3A 1.455(4) . ?
C13B F3B 1.328(7) . ?
C13B F1B 1.333(7) . ?
C13B F2B 1.334(7) . ?
C13B S1B 1.836(8) . ?
S1B O1B 1.419(7) . ?
S1B O2B 1.434(6) . ?
S1B O3B 1.449(8) . ?
C14A F4A 1.319(4) . ?
C14A F5A 1.321(4) . ?
C14A F6A 1.332(4) . ?
C14A S2A 1.827(5) . ?
S2A O5A 1.420(3) . ?
S2A O6A 1.433(3) . ?
S2A O4A 1.450(3) . ?
C14B F5B 1.326(7) . ?
C14B F4B 1.326(7) . ?
C14B F6B 1.326(7) . ?
C14B S2B 1.811(9) . ?
S2B O6B 1.413(6) . ?
S2B O5B 1.418(6) . ?
S2B O4B 1.432(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.8(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2B 120.4 . . ?
C1 C2 H2B 120.4 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.3(2) . . ?
N1 C5 C6 117.04(18) . . ?
C4 C5 C6 121.6(2) . . ?
N2 C6 C5 111.72(17) . . ?
N2 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 111.64(18) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 122.4(2) . . ?
N3 C8 C7 116.89(19) . . ?
C9 C8 C7 120.6(2) . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
N3 C12 C11 122.2(3) . . ?
N3 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N4 C15 C16 177.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4B Mn1 N4 77.7(3) . . ?
O4B Mn1 O1B 157.0(4) . . ?
N4 Mn1 O1B 93.3(5) . . ?
O4B Mn1 N3 79.2(3) . . ?
N4 Mn1 N3 102.04(7) . . ?
O1B Mn1 N3 82.1(3) . . ?
N4 Mn1 O4A 88.95(8) . . ?
N3 Mn1 O4A 99.70(8) . . ?
O4B Mn1 N1 107.9(3) . . ?
N4 Mn1 N1 108.42(8) . . ?
O1B Mn1 N1 95.0(3) . . ?
N3 Mn1 N1 149.52(7) . . ?
O4A Mn1 N1 82.02(8) . . ?
N4 Mn1 O1A 88.7(2) . . ?
N3 Mn1 O1A 90.99(12) . . ?
O4A Mn1 O1A 169.32(12) . . ?
N1 Mn1 O1A 88.85(15) . . ?
O4B Mn1 N2 102.1(3) . . ?
N4 Mn1 N2 176.36(7) . . ?
O1B Mn1 N2 85.5(5) . . ?
N3 Mn1 N2 74.38(7) . . ?
O4A Mn1 N2 92.35(8) . . ?
N1 Mn1 N2 75.14(7) . . ?
O1A Mn1 N2 90.6(2) . . ?
C5 N1 C1 119.1(2) . . ?
C5 N1 Mn1 115.62(15) . . ?
C1 N1 Mn1 125.14(18) . . ?
C7 N2 C6 115.47(18) . . ?
C7 N2 Mn1 110.91(13) . . ?
C6 N2 Mn1 110.40(14) . . ?
C7 N2 H2A 103.9(18) . . ?
C6 N2 H2A 107.2(18) . . ?
Mn1 N2 H2A 108.5(18) . . ?
C8 N3 C12 118.2(2) . . ?
C8 N3 Mn1 116.39(14) . . ?
C12 N3 Mn1 125.31(18) . . ?
C15 N4 Mn1 167.4(2) . . ?
F3A C13A F1A 109.7(3) . . ?
F3A C13A F2A 106.0(3) . . ?
F1A C13A F2A 106.1(3) . . ?
F3A C13A S1A 112.3(2) . . ?
F1A C13A S1A 110.7(2) . . ?
F2A C13A S1A 111.7(2) . . ?
O2A S1A O1A 113.7(3) . . ?
O2A S1A O3A 117.6(3) . . ?
O1A S1A O3A 112.3(4) . . ?
O2A S1A C13A 103.4(2) . . ?
O1A S1A C13A 104.5(3) . . ?
O3A S1A C13A 103.4(2) . . ?
S1A O1A Mn1 128.8(2) . . ?
F3B C13B F1B 106.4(8) . . ?
F3B C13B F2B 108.8(9) . . ?
F1B C13B F2B 109.8(9) . . ?
F3B C13B S1B 111.5(6) . . ?
F1B C13B S1B 110.7(6) . . ?
F2B C13B S1B 109.5(7) . . ?
O1B S1B O2B 109.2(5) . . ?
O1B S1B O3B 117.8(11) . . ?
O2B S1B O3B 122.7(7) . . ?
O1B S1B C13B 99.4(8) . . ?
O2B S1B C13B 102.6(6) . . ?
O3B S1B C13B 100.3(11) . . ?
S1B O1B Mn1 141.0(7) . . ?
F4A C14A F5A 108.3(4) . . ?
F4A C14A F6A 107.2(3) . . ?
F5A C14A F6A 107.0(3) . . ?
F4A C14A S2A 111.6(3) . . ?
F5A C14A S2A 111.5(3) . . ?
F6A C14A S2A 111.1(3) . . ?
O5A S2A O6A 116.9(3) . . ?
O5A S2A O4A 114.9(2) . . ?
O6A S2A O4A 112.9(2) . . ?
O5A S2A C14A 104.1(2) . . ?
O6A S2A C14A 102.5(2) . . ?
O4A S2A C14A 103.1(2) . . ?
S2A O4A Mn1 141.61(19) . . ?
F5B C14B F4B 108.8(10) . . ?
F5B C14B F6B 109.4(9) . . ?
F4B C14B F6B 107.1(9) . . ?
F5B C14B S2B 108.1(6) . . ?
F4B C14B S2B 112.4(7) . . ?
F6B C14B S2B 111.0(7) . . ?
O6B S2B O5B 117.1(6) . . ?
O6B S2B O4B 114.4(7) . . ?
O5B S2B O4B 111.3(7) . . ?
O6B S2B C14B 106.4(6) . . ?
O5B S2B C14B 104.7(5) . . ?
O4B S2B C14B 100.9(6) . . ?
S2B O4B Mn1 143.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.7(5) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 N1 -0.3(3) . . . . ?
C3 C4 C5 C6 176.6(2) . . . . ?
N1 C5 C6 N2 -28.9(3) . . . . ?
C4 C5 C6 N2 154.1(2) . . . . ?
N2 C7 C8 N3 22.3(3) . . . . ?
N2 C7 C8 C9 -160.2(2) . . . . ?
N3 C8 C9 C10 0.7(4) . . . . ?
C7 C8 C9 C10 -176.6(2) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C10 C11 C12 N3 1.4(5) . . . . ?
C4 C5 N1 C1 0.7(3) . . . . ?
C6 C5 N1 C1 -176.3(2) . . . . ?
C4 C5 N1 Mn1 -175.67(16) . . . . ?
C6 C5 N1 Mn1 7.3(3) . . . . ?
C2 C1 N1 C5 -0.9(4) . . . . ?
C2 C1 N1 Mn1 175.1(2) . . . . ?
C8 C7 N2 C6 -160.4(2) . . . . ?
C8 C7 N2 Mn1 -33.9(2) . . . . ?
C5 C6 N2 C7 161.9(2) . . . . ?
C5 C6 N2 Mn1 35.1(2) . . . . ?
C9 C8 N3 C12 0.9(4) . . . . ?
C7 C8 N3 C12 178.3(2) . . . . ?
C9 C8 N3 Mn1 -176.19(17) . . . . ?
C7 C8 N3 Mn1 1.2(3) . . . . ?
C11 C12 N3 C8 -2.0(4) . . . . ?
C11 C12 N3 Mn1 174.8(2) . . . . ?
F3A C13A S1A O2A -59.9(3) . . . . ?
F1A C13A S1A O2A 63.1(3) . . . . ?
F2A C13A S1A O2A -178.9(2) . . . . ?
F3A C13A S1A O1A 59.3(4) . . . . ?
F1A C13A S1A O1A -177.7(4) . . . . ?
F2A C13A S1A O1A -59.7(4) . . . . ?
F3A C13A S1A O3A 176.9(4) . . . . ?
F1A C13A S1A O3A -60.0(4) . . . . ?
F2A C13A S1A O3A 58.0(4) . . . . ?
O2A S1A O1A Mn1 -38.5(7) . . . . ?
O3A S1A O1A Mn1 98.1(5) . . . . ?
C13A S1A O1A Mn1 -150.5(5) . . . . ?
F3B C13B S1B O1B -174.7(9) . . . . ?
F1B C13B S1B O1B -56.5(9) . . . . ?
F2B C13B S1B O1B 64.7(9) . . . . ?
F3B C13B S1B O2B -62.5(8) . . . . ?
F1B C13B S1B O2B 55.7(8) . . . . ?
F2B C13B S1B O2B 176.9(7) . . . . ?
F3B C13B S1B O3B 64.6(10) . . . . ?
F1B C13B S1B O3B -177.2(10) . . . . ?
F2B C13B S1B O3B -55.9(10) . . . . ?
O2B S1B O1B Mn1 175.3(16) . . . . ?
O3B S1B O1B Mn1 29(2) . . . . ?
C13B S1B O1B Mn1 -77.7(19) . . . . ?
F4A C14A S2A O5A -61.3(4) . . . . ?
F5A C14A S2A O5A 59.9(4) . . . . ?
F6A C14A S2A O5A 179.1(3) . . . . ?
F4A C14A S2A O6A 176.4(3) . . . . ?
F5A C14A S2A O6A -62.4(4) . . . . ?
F6A C14A S2A O6A 56.9(4) . . . . ?
F4A C14A S2A O4A 59.0(3) . . . . ?
F5A C14A S2A O4A -179.8(3) . . . . ?
F6A C14A S2A O4A -60.6(3) . . . . ?
O5A S2A O4A Mn1 -0.3(4) . . . . ?
O6A S2A O4A Mn1 137.3(2) . . . . ?
C14A S2A O4A Mn1 -112.9(3) . . . . ?
F5B C14B S2B O6B -56.0(9) . . . . ?
F4B C14B S2B O6B -176.0(8) . . . . ?
F6B C14B S2B O6B 64.0(9) . . . . ?
F5B C14B S2B O5B 68.7(9) . . . . ?
F4B C14B S2B O5B -51.3(10) . . . . ?
F6B C14B S2B O5B -171.3(8) . . . . ?
F5B C14B S2B O4B -175.6(8) . . . . ?
F4B C14B S2B O4B 64.4(9) . . . . ?
F6B C14B S2B O4B -55.6(9) . . . . ?
O6B S2B O4B Mn1 -0.8(15) . . . . ?
O5B S2B O4B Mn1 -136.4(10) . . . . ?
C14B S2B O4B Mn1 112.9(11) . . . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_AX2322
_database_code_depnum_ccdc_archive 'CCDC 2187360'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2022-07-08 deposited with the CCDC.	2022-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H15 F6 Mn N3 O7 S2'
_chemical_formula_weight         570.35

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   8.9946(7)
_cell_length_b                   9.9209(8)
_cell_length_c                   12.2244(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.646(3)
_cell_angle_gamma                90
_cell_volume                     1050.42(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      29.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_F_000             574
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            21629
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2532
_reflns_number_gt                2476
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0130P)²+2.7495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2532
_refine_ls_number_parameters     237
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5404(4) 0.6872(4) 0.6443(3) 0.0362(7) Uani 1 1 d . . . . .
H1 H 0.525214 0.592939 0.649621 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6580(4) 0.7314(4) 0.5996(3) 0.0421(8) Uani 1 1 d . . . . .
H2B H 0.720111 0.668661 0.573000 0.051 Uiso 1 1 calc R U . . .
C3 C 0.6831(4) 0.8676(4) 0.5945(3) 0.0382(8) Uani 1 1 d . . . . .
H3 H 0.764319 0.900719 0.565811 0.046 Uiso 1 1 calc R U . . .
C4 C 0.5882(3) 0.9556(4) 0.6319(3) 0.0331(7) Uani 1 1 d . . . . .
H4B H 0.603847 1.050105 0.629294 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4702(3) 0.9054(3) 0.6730(2) 0.0258(6) Uani 1 1 d D . . . .
C6A C 0.3755(9) 0.9989(9) 0.7249(9) 0.0259(19) Uani 0.5 1 d D . P . .
H6A1 H 0.432098 1.018482 0.804625 0.031 Uiso 0.5 1 calc R U P . .
H6A2 H 0.358602 1.085053 0.682480 0.031 Uiso 0.5 1 calc R U P . .
C6B C 0.3471(9) 0.9967(9) 0.6954(8) 0.0259(19) Uani 0.5 1 d D . P . .
H6B1 H 0.393763 1.084500 0.724400 0.031 Uiso 0.5 1 calc R U P . .
H6B2 H 0.267028 1.013333 0.623298 0.031 Uiso 0.5 1 calc R U P . .
N1 N 0.4471(3) 0.7716(3) 0.68042(19) 0.0254(5) Uani 1 1 d . . . . .
O1A O 0.1023(9) 0.6592(5) 0.5780(4) 0.0283(11) Uani 0.6 1 d D U P A 1
O2A O 0.074(3) 0.8727(11) 0.4752(8) 0.057(2) Uani 0.6 1 d D U P A 1
O3A O -0.1206(17) 0.693(3) 0.4208(17) 0.037(3) Uani 0.6 1 d D U P A 1
S1A S 0.0353(11) 0.7332(8) 0.4733(5) 0.0257(8) Uani 0.6 1 d D U P A 1
C7A C 0.1488(13) 0.6665(12) 0.3845(8) 0.0444(17) Uani 0.6 1 d D U P A 1
F1A F 0.0962(14) 0.6895(9) 0.2743(8) 0.075(3) Uani 0.6 1 d D U P A 1
F2A F 0.2957(11) 0.7063(8) 0.4211(9) 0.055(2) Uani 0.6 1 d D U P A 1
F3A F 0.1305(18) 0.5355(12) 0.3817(10) 0.097(3) Uani 0.6 1 d D U P A 1
O1B O 0.0938(14) 0.7095(9) 0.5771(7) 0.040(2) Uani 0.4 1 d D U P A 2
O2B O 0.075(4) 0.8901(18) 0.4444(15) 0.072(4) Uani 0.4 1 d D U P A 2
O3B O -0.117(2) 0.717(4) 0.405(3) 0.028(3) Uani 0.4 1 d D U P A 2
S1B S 0.0399(18) 0.7524(13) 0.4601(8) 0.0291(15) Uani 0.4 1 d D U P A 2
C7B C 0.1382(18) 0.6611(16) 0.3724(12) 0.040(2) Uani 0.4 1 d D U P A 2
F1B F 0.1023(18) 0.7365(11) 0.2795(9) 0.045(2) Uani 0.4 1 d D U P A 2
F2B F 0.2901(18) 0.6505(13) 0.4166(16) 0.065(3) Uani 0.4 1 d D U P A 2
F3B F 0.107(2) 0.5325(18) 0.3540(11) 0.064(3) Uani 0.4 1 d D U P A 2
Mn1 Mn 0.250000 0.71124(6) 0.750000 0.02203(15) Uani 1 2 d DS T P . .
O4 O 0.250000 0.4960(4) 0.750000 0.0434(9) Uani 1 2 d S T P A .
H4A H 0.196(6) 0.452(5) 0.691(4) 0.079(17) Uiso 1 1 d . . . . .
N2 N 0.2254(6) 0.9367(5) 0.7212(4) 0.0235(10) Uani 0.5 1 d D . P A .
H2A H 0.154(8) 0.943(7) 0.646(6) 0.028 Uiso 0.5 1 d . U P . .


_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
C1 N1 1.342(4) . ?
C1 C2 1.386(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(5) . ?
C2 H2B 0.9500 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4B 0.9500 . ?
C5 N1 1.350(4) . ?
C5 C6A 1.510(7) . ?
C5 C6B 1.512(7) . ?
C6A N2 1.474(7) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C6B N2 1.476(7) 2_556 ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
N1 Mn1 2.245(2) . ?
O1A S1A 1.457(5) . ?
O1A Mn1 2.224(4) . ?
O2A S1A 1.427(6) . ?
O3A S1A 1.433(5) . ?
S1A C7A 1.804(6) . ?
C7A F3A 1.310(6) . ?
C7A F1A 1.322(6) . ?
C7A F2A 1.336(6) . ?
O1B S1B 1.444(7) . ?
O1B Mn1 2.200(6) . ?
O2B S1B 1.426(7) . ?
O3B S1B 1.432(7) . ?
S1B C7B 1.806(8) . ?
C7B F3B 1.312(7) . ?
C7B F1B 1.325(7) . ?
C7B F2B 1.332(7) . ?
Mn1 O4 2.136(4) . ?
Mn1 N2 2.265(5) 2_556 ?
Mn1 N2 2.265(5) . ?
O4 H4A 0.87(5) . ?
O4 H4A 0.87(5) 2_556 ?
N2 H2A 0.97(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2B 120.6 . . ?
C1 C2 H2B 120.6 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4B 120.2 . . ?
C5 C4 H4B 120.2 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6A 117.5(4) . . ?
C4 C5 C6A 120.4(4) . . ?
N1 C5 C6B 116.3(4) . . ?
C4 C5 C6B 121.4(4) . . ?
N2 C6A C5 110.2(6) . . ?
N2 C6A H6A1 109.6 . . ?
C5 C6A H6A1 109.6 . . ?
N2 C6A H6A2 109.6 . . ?
C5 C6A H6A2 109.6 . . ?
H6A1 C6A H6A2 108.1 . . ?
N2 C6B C5 111.4(7) 2_556 . ?
N2 C6B H6B1 109.4 2_556 . ?
C5 C6B H6B1 109.4 . . ?
N2 C6B H6B2 109.4 2_556 . ?
C5 C6B H6B2 109.4 . . ?
H6B1 C6B H6B2 108.0 . . ?
C1 N1 C5 118.0(3) . . ?
C1 N1 Mn1 125.9(2) . . ?
C5 N1 Mn1 116.07(19) . . ?
S1A O1A Mn1 135.5(5) . . ?
O2A S1A O3A 119.0(14) . . ?
O2A S1A O1A 115.6(7) . . ?
O3A S1A O1A 112.1(9) . . ?
O2A S1A C7A 100.9(10) . . ?
O3A S1A C7A 105.8(13) . . ?
O1A S1A C7A 100.2(6) . . ?
F3A C7A F1A 97.8(10) . . ?
F3A C7A F2A 114.1(10) . . ?
F1A C7A F2A 109.9(10) . . ?
F3A C7A S1A 107.0(10) . . ?
F1A C7A S1A 116.4(9) . . ?
F2A C7A S1A 111.1(9) . . ?
S1B O1B Mn1 154.9(10) . . ?
O2B S1B O3B 113(2) . . ?
O2B S1B O1B 112.8(11) . . ?
O3B S1B O1B 114.9(14) . . ?
O2B S1B C7B 103.9(16) . . ?
O3B S1B C7B 100(2) . . ?
O1B S1B C7B 110.6(10) . . ?
F3B C7B F1B 114.2(15) . . ?
F3B C7B F2B 98.1(13) . . ?
F1B C7B F2B 112.2(15) . . ?
F3B C7B S1B 118.3(13) . . ?
F1B C7B S1B 100.4(10) . . ?
F2B C7B S1B 114.3(14) . . ?
O4 Mn1 O1B 89.5(2) . . ?
O4 Mn1 O1B 89.5(2) . 2_556 ?
O4 Mn1 O1A 76.57(12) . . ?
O4 Mn1 O1A 76.57(12) . 2_556 ?
O1A Mn1 O1A 153.1(2) . 2_556 ?
O4 Mn1 N1 105.48(7) . . ?
O1B Mn1 N1 90.2(4) . . ?
O1B Mn1 N1 90.1(4) 2_556 . ?
O1A Mn1 N1 92.0(2) . . ?
O1A Mn1 N1 95.1(2) 2_556 . ?
O4 Mn1 N1 105.48(7) . 2_556 ?
O1A Mn1 N1 95.1(2) . 2_556 ?
O1A Mn1 N1 92.0(2) 2_556 2_556 ?
N1 Mn1 N1 149.04(13) . 2_556 ?
O4 Mn1 N2 170.81(11) . 2_556 ?
O1A Mn1 N2 112.61(16) . 2_556 ?
O1A Mn1 N2 94.24(16) 2_556 2_556 ?
N1 Mn1 N2 75.02(15) . 2_556 ?
N1 Mn1 N2 74.43(15) 2_556 2_556 ?
O4 Mn1 N2 170.81(11) . . ?
O1B Mn1 N2 81.3(3) . . ?
O1B Mn1 N2 99.6(3) 2_556 . ?
O1A Mn1 N2 94.24(16) . . ?
O1A Mn1 N2 112.61(16) 2_556 . ?
N1 Mn1 N2 74.43(15) . . ?
N1 Mn1 N2 75.02(15) 2_556 . ?
N2 Mn1 N2 18.4(2) 2_556 . ?
Mn1 O4 H4A 120(3) . . ?
Mn1 O4 H4A 120(3) . 2_556 ?
H4A O4 H4A 120(7) . 2_556 ?
C6A N2 C6A 120.4(6) 2_556 . ?
C6A N2 C6B 112.4(6) . 2_556 ?
C6A N2 Mn1 114.2(4) 2_556 . ?
C6A N2 Mn1 111.0(5) . . ?
C6B N2 Mn1 109.5(4) 2_556 . ?
C6A N2 H2A 94(4) 2_556 . ?
C6A N2 H2A 112(4) . . ?
C6B N2 H2A 109(4) 2_556 . ?
Mn1 N2 H2A 103(4) . . ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.077

