# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_cu_DL048S87C_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1913687'
loop_
_audit_author_name
_audit_author_address
'Dominique Leckie'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-05-02 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H14 Co F12 N2 O4 S4'
_chemical_formula_sum            'C24 H14 Co F12 N2 O4 S4'
_chemical_formula_weight         809.54
_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'
Co Co -2.3653 3.6143 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   8.4591(4)
_cell_length_b                   8.6474(4)
_cell_length_c                   10.5245(5)
_cell_angle_alpha                100.022(4)
_cell_angle_beta                 98.821(3)
_cell_angle_gamma                92.677(4)
_cell_volume                     747.01(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4560
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      65.24
_cell_measurement_theta_min      4.32
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.279
_exptl_absorpt_coefficient_mu    8.164
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   'sadabs 2016/2, Bruker AXS, Madison, WI USA'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             403
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11514
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        65.257
_diffrn_reflns_theta_max         65.257
_diffrn_reflns_theta_min         4.325
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Cu IuS'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1988
_reflns_number_total             2545
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2545
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0581
_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)+(0.0254P)²+2.7439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1245
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
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
Co1 Co 0.5000 0.5000 0.5000 0.0217(3) Uani 1 2 d S . P . .
N1 N 0.3125(5) 0.5404(5) 0.3589(4) 0.0299(10) Uani 1 1 d . . . . .
S1 S 0.12445(15) 0.51511(16) 0.38292(13) 0.0317(3) Uani 1 1 d . . . . .
S2 S 0.33623(15) 0.61760(15) 0.22850(12) 0.0304(3) Uani 1 1 d . . . . .
C6 C 0.0309(6) 0.5917(5) 0.2523(5) 0.0249(11) Uani 1 1 d . . . . .
C7 C 0.1356(6) 0.6433(5) 0.1758(4) 0.0239(11) Uani 1 1 d . . . . .
C8 C 0.0779(6) 0.7118(6) 0.0691(5) 0.0294(12) Uani 1 1 d . . . . .
H13 H 0.1503 0.7474 0.0178 0.035 Uiso 1 1 calc R U . . .
C9 C -0.0837(6) 0.7278(6) 0.0380(5) 0.0316(12) Uani 1 1 d . . . . .
C10 C -0.1884(6) 0.6735(6) 0.1145(5) 0.0321(12) Uani 1 1 d . . . . .
H15 H -0.3001 0.6843 0.0928 0.038 Uiso 1 1 calc R U . . .
C11 C -0.1345(6) 0.6053(6) 0.2196(5) 0.0326(13) Uani 1 1 d . . . . .
H16 H -0.2077 0.5679 0.2694 0.039 Uiso 1 1 calc R U . . .
C12 C -0.1494(7) 0.8051(7) -0.0748(6) 0.0425(14) Uani 1 1 d . . . . .
H17A H -0.0626 0.8294 -0.1217 0.064 Uiso 1 1 calc R U . . .
H17B H -0.1960 0.9027 -0.0415 0.064 Uiso 1 1 calc R U . . .
H17C H -0.2325 0.7335 -0.1346 0.064 Uiso 1 1 calc R U . . .
C4 C 0.2177(6) 0.0672(5) 0.4734(4) 0.0317(12) Uani 1 1 d D . . . .
F2 F 0.0793(11) 0.1325(15) 0.4553(13) 0.073(4) Uani 0.57 1 d D U P A 1
F6 F 0.212(2) -0.0780(10) 0.4108(17) 0.066(3) Uani 0.57 1 d D U P A 1
F4 F 0.2390(18) 0.0538(18) 0.6006(8) 0.049(3) Uani 0.57 1 d D U P A 1
F1 F 0.0794(15) 0.087(2) 0.4036(18) 0.073(4) Uani 0.43 1 d D U P A 2
F3 F 0.202(3) 0.085(3) 0.5983(10) 0.049(3) Uani 0.43 1 d D U P A 2
F5 F 0.245(3) -0.0834(12) 0.439(2) 0.066(3) Uani 0.43 1 d D U P A 2
O1 O 0.3643(4) 0.3090(4) 0.5242(3) 0.0266(8) Uani 1 1 d . . . B 2
C1 C 0.3505(5) 0.1772(5) 0.4491(4) 0.0228(11) Uani 1 1 d D . . B 2
C2 C 0.4363(6) 0.1288(5) 0.3484(5) 0.0256(11) Uani 1 1 d . . . B 2
H23 H 0.4147 0.0235 0.3022 0.031 Uiso 1 1 calc R U . B 2
O2 O 0.5978(4) 0.3635(4) 0.3555(3) 0.0254(8) Uani 1 1 d . . . B 2
C3 C 0.5512(5) 0.2229(5) 0.3105(4) 0.0214(10) Uani 1 1 d . . . B 2
F7 F 0.5877(4) 0.2308(4) 0.0940(3) 0.0481(9) Uani 1 1 d . . . B 2
F8 F 0.7887(4) 0.1728(4) 0.2229(3) 0.0489(9) Uani 1 1 d . . . B 2
F9 F 0.5892(4) 0.0021(4) 0.1474(3) 0.0545(10) Uani 1 1 d . . . B 2
C5 C 0.6292(6) 0.1532(6) 0.1929(5) 0.0315(12) Uani 1 1 d . . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 2.086(4) 2_666 ?
Co1 N1 2.086(4) . ?
Co1 O1 2.042(3) 2_666 ?
Co1 O1 2.042(3) . ?
Co1 O2 2.060(3) . ?
Co1 O2 2.060(3) 2_666 ?
N1 S1 1.659(4) . ?
N1 S2 1.662(4) . ?
S1 C6 1.728(5) . ?
S2 C7 1.740(5) . ?
C6 C7 1.392(6) . ?
C6 C11 1.404(7) . ?
C7 C8 1.393(7) . ?
C8 H13 0.9500 . ?
C8 C9 1.375(7) . ?
C9 C10 1.402(7) . ?
C9 C12 1.509(8) . ?
C10 H15 0.9500 . ?
C10 C11 1.369(7) . ?
C11 H16 0.9500 . ?
C12 H17A 0.9800 . ?
C12 H17B 0.9800 . ?
C12 H17C 0.9800 . ?
C4 F2 1.326(8) . ?
C4 F6 1.308(8) . ?
C4 F4 1.349(8) . ?
C4 F1 1.319(9) . ?
C4 F3 1.325(9) . ?
C4 F5 1.330(9) . ?
C4 C1 1.518(6) . ?
O1 C1 1.258(5) . ?
C1 C2 1.391(6) . ?
C2 H23 0.9500 . ?
C2 C3 1.387(6) . ?
O2 C3 1.248(5) . ?
C3 C5 1.535(6) . ?
F7 C5 1.346(6) . ?
F8 C5 1.334(6) . ?
F9 C5 1.320(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
N1 Co1 N1 180.0 . 2_666 ?
O1 Co1 N1 88.38(14) 2_666 2_666 ?
O1 Co1 N1 88.38(14) . . ?
O1 Co1 N1 91.62(14) . 2_666 ?
O1 Co1 N1 91.62(14) 2_666 . ?
O1 Co1 O1 180.0 . 2_666 ?
O1 Co1 O2 89.01(12) 2_666 . ?
O1 Co1 O2 89.01(12) . 2_666 ?
O1 Co1 O2 90.99(12) 2_666 2_666 ?
O1 Co1 O2 90.99(12) . . ?
O2 Co1 N1 90.53(14) 2_666 . ?
O2 Co1 N1 89.47(14) . . ?
O2 Co1 N1 89.47(14) 2_666 2_666 ?
O2 Co1 N1 90.53(14) . 2_666 ?
O2 Co1 O2 180.00(15) . 2_666 ?
S1 N1 Co1 119.6(2) . . ?
S1 N1 S2 115.4(3) . . ?
S2 N1 Co1 124.6(2) . . ?
N1 S1 C6 98.5(2) . . ?
N1 S2 C7 97.9(2) . . ?
C7 C6 S1 114.0(4) . . ?
C7 C6 C11 119.7(5) . . ?
C11 C6 S1 126.3(4) . . ?
C6 C7 S2 114.2(4) . . ?
C6 C7 C8 120.5(5) . . ?
C8 C7 S2 125.3(4) . . ?
C7 C8 H13 120.0 . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H13 120.0 . . ?
C8 C9 C10 119.1(5) . . ?
C8 C9 C12 121.3(5) . . ?
C10 C9 C12 119.6(5) . . ?
C9 C10 H15 119.0 . . ?
C11 C10 C9 121.9(5) . . ?
C11 C10 H15 119.0 . . ?
C6 C11 H16 120.6 . . ?
C10 C11 C6 118.8(5) . . ?
C10 C11 H16 120.6 . . ?
C9 C12 H17A 109.5 . . ?
C9 C12 H17B 109.5 . . ?
C9 C12 H17C 109.5 . . ?
H17A C12 H17B 109.5 . . ?
H17A C12 H17C 109.5 . . ?
H17B C12 H17C 109.5 . . ?
F2 C4 F4 104.0(9) . . ?
F6 C4 F2 113.5(10) . . ?
F6 C4 F4 104.0(9) . . ?
F1 C4 F3 109.2(12) . . ?
F1 C4 F5 106.5(12) . . ?
F1 C4 C1 110.7(10) . . ?
F3 C4 F5 105.1(12) . . ?
F3 C4 C1 112.9(10) . . ?
F5 C4 C1 112.0(11) . . ?
C1 O1 Co1 123.9(3) . . ?
O1 C1 C4 112.7(4) . . ?
O1 C1 C2 127.6(4) . . ?
C2 C1 C4 119.7(4) . . ?
C1 C2 H23 117.6 . . ?
C3 C2 C1 124.9(4) . . ?
C3 C2 H23 117.6 . . ?
C3 O2 Co1 123.1(3) . . ?
C2 C3 C5 118.2(4) . . ?
O2 C3 C2 128.8(4) . . ?
O2 C3 C5 113.0(4) . . ?
F7 C5 C3 109.7(4) . . ?
F8 C5 C3 110.7(4) . . ?
F8 C5 F7 106.2(4) . . ?
F9 C5 C3 114.5(4) . . ?
F9 C5 F7 107.4(4) . . ?
F9 C5 F8 108.0(4) . . ?

_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_JMR_DL055_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1914612'
loop_
_audit_author_name
_audit_author_address
'Jeremy Rawson'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-05-07 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_JMR_DL055_0m_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          5 Report
RESPONSE: A small number of low angle reflections were obscured by the beamstop
but afforded 99.7% completeness to 55 deg in 2theta.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 F12 N2 O4 S4 Zn'
_chemical_formula_sum            'C24 H14 F12 N2 O4 S4 Zn'
_chemical_formula_weight         815.98

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'
Zn Zn 0.2839 1.4301 '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                   8.4587(4)
_cell_length_b                   8.5811(5)
_cell_length_c                   10.6424(5)
_cell_angle_alpha                99.800(3)
_cell_angle_beta                 97.782(2)
_cell_angle_gamma                91.947(2)
_cell_volume                     752.91(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.46

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_F_000             406
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.203
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   
;
SADABS 2014/5 Bruker AXS Madison WI USA
;
_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 D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19983
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.962
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3441
_reflns_number_gt                3118
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0345P)²+1.4642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3441
_refine_ls_number_parameters     230
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.004
_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
Zn1 Zn 0.5000 0.5000 0.5000 0.02122(13) Uani 1 2 d S . P . .
S11 S 0.33170(8) 0.62131(9) 0.22519(7) 0.02800(18) Uani 1 1 d . . . . .
N11 N 0.3071(3) 0.5446(3) 0.3550(3) 0.0315(6) Uani 1 1 d . . . . .
C11 C 0.1310(3) 0.6456(3) 0.1719(3) 0.0223(6) Uani 1 1 d . . . . .
S12 S 0.11890(9) 0.51086(10) 0.37576(7) 0.02967(18) Uani 1 1 d . . . . .
C12 C 0.0749(4) 0.7149(3) 0.0671(3) 0.0271(6) Uani 1 1 d . . . . .
H12 H 0.1476 0.7526 0.0169 0.033 Uiso 1 1 calc R U . . .
C13 C -0.0886(4) 0.7287(4) 0.0361(3) 0.0291(6) Uani 1 1 d . . . . .
C14 C -0.1934(4) 0.6697(4) 0.1113(3) 0.0313(7) Uani 1 1 d . . . . .
H14 H -0.3052 0.6775 0.0895 0.038 Uiso 1 1 calc R U . . .
C15 C -0.1387(4) 0.6012(4) 0.2152(3) 0.0292(6) Uani 1 1 d . . . . .
H15 H -0.2114 0.5623 0.2648 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0254(3) 0.5896(3) 0.2467(3) 0.0239(6) Uani 1 1 d . . . . .
C17 C -0.1532(4) 0.8066(4) -0.0755(3) 0.0396(8) Uani 1 1 d . . . . .
H17A H -0.0662 0.8290 -0.1232 0.059 Uiso 1 1 calc R U . . .
H17B H -0.1998 0.9059 -0.0429 0.059 Uiso 1 1 calc R U . . .
H17C H -0.2357 0.7356 -0.1330 0.059 Uiso 1 1 calc R U . . .
O21 O 0.3662(2) 0.3087(2) 0.52546(19) 0.0243(4) Uani 1 1 d . . . . .
C21 C 0.2146(3) 0.0687(3) 0.4758(3) 0.0290(6) Uani 1 1 d D . . . .
F21 F 0.0755(6) 0.1456(7) 0.4662(6) 0.0254(4) Uiso 0.383(3) 1 d D . P A 1
F22 F 0.2434(6) 0.0588(8) 0.6081(5) 0.0254(4) Uiso 0.383(3) 1 d D . P A 1
F23 F 0.1975(6) -0.0710(6) 0.4072(5) 0.0254(4) Uiso 0.383(3) 1 d D . P A 1
F21A F 0.0781(5) 0.1065(6) 0.4214(6) 0.0254(4) Uiso 0.404(3) 1 d D . P A 2
F22A F 0.2098(7) 0.0770(7) 0.6011(5) 0.0254(4) Uiso 0.404(3) 1 d D . P A 2
F23A F 0.2417(7) -0.0877(5) 0.4352(5) 0.0254(4) Uiso 0.404(3) 1 d D . P A 2
F21B F 0.0968(15) 0.0593(18) 0.3689(11) 0.0254(4) Uiso 0.121(3) 1 d D . P A 3
F22B F 0.1518(18) 0.1186(16) 0.5798(11) 0.0254(4) Uiso 0.121(3) 1 d D . P A 3
F23B F 0.2509(18) -0.0834(12) 0.4733(14) 0.0254(4) Uiso 0.121(3) 1 d D . P A 3
F21C F 0.140(2) -0.028(2) 0.3534(18) 0.0254(4) Uiso 0.092(2) 1 d . . P A 4
F22C F 0.230(2) 0.002(2) 0.555(2) 0.0254(4) Uiso 0.092(2) 1 d . . P A 4
F23C F 0.093(2) 0.143(2) 0.511(2) 0.0254(4) Uiso 0.092(2) 1 d . . P A 4
O22 O 0.6005(2) 0.3581(2) 0.35840(19) 0.0251(4) Uani 1 1 d . . . . .
C22 C 0.3507(3) 0.1786(3) 0.4504(3) 0.0209(5) Uani 1 1 d . . . . .
C23 C 0.4329(3) 0.1251(3) 0.3484(3) 0.0230(6) Uani 1 1 d . . . . .
H23 H 0.4085 0.0203 0.3021 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5500(3) 0.2193(3) 0.3111(2) 0.0201(5) Uani 1 1 d . . . . .
F25 F 0.5843(3) -0.0013(2) 0.1462(2) 0.0502(6) Uani 1 1 d . . . . .
C25 C 0.6274(4) 0.1500(4) 0.1925(3) 0.0298(6) Uani 1 1 d . . . . .
F26 F 0.7861(2) 0.1635(3) 0.2193(2) 0.0447(5) Uani 1 1 d . . . . .
F27 F 0.5874(3) 0.2308(3) 0.09717(17) 0.0430(5) Uani 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 O21 2.0391(18) . ?
Zn1 O21 2.0391(18) 2_666 ?
Zn1 O22 2.0661(19) . ?
Zn1 O22 2.0661(19) 2_666 ?
Zn1 N11 2.180(3) . ?
Zn1 N11 2.180(3) 2_666 ?
S11 N11 1.662(3) . ?
S11 C11 1.747(3) . ?
N11 S12 1.659(3) . ?
C11 C12 1.387(4) . ?
C11 C16 1.398(4) . ?
S12 C16 1.739(3) . ?
C12 C13 1.392(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(4) . ?
C13 C17 1.508(5) . ?
C14 C15 1.373(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O21 C22 1.249(3) . ?
C21 F22C 1.095(19) . ?
C21 F23 1.286(5) . ?
C21 F23C 1.29(2) . ?
C21 F21A 1.298(5) . ?
C21 F22B 1.305(8) . ?
C21 F22A 1.329(5) . ?
C21 F23B 1.347(8) . ?
C21 F21 1.369(5) . ?
C21 F23A 1.375(5) . ?
C21 F21B 1.397(8) . ?
C21 F22 1.413(6) . ?
C21 F21C 1.469(19) . ?
F22C F23C 1.77(3) . ?
O22 C24 1.248(3) . ?
C22 C23 1.389(4) . ?
C23 C24 1.398(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.540(4) . ?
F25 C25 1.327(4) . ?
C25 F26 1.331(4) . ?
C25 F27 1.337(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
O21 Zn1 O21 180.0 . 2_666 ?
O21 Zn1 O22 89.97(7) . . ?
O21 Zn1 O22 90.03(7) 2_666 . ?
O21 Zn1 O22 90.03(7) . 2_666 ?
O21 Zn1 O22 89.97(7) 2_666 2_666 ?
O22 Zn1 O22 180.0 . 2_666 ?
O21 Zn1 N11 88.73(9) . . ?
O21 Zn1 N11 91.27(9) 2_666 . ?
O22 Zn1 N11 89.78(9) . . ?
O22 Zn1 N11 90.22(9) 2_666 . ?
O21 Zn1 N11 91.27(9) . 2_666 ?
O21 Zn1 N11 88.73(9) 2_666 2_666 ?
O22 Zn1 N11 90.22(9) . 2_666 ?
O22 Zn1 N11 89.78(9) 2_666 2_666 ?
N11 Zn1 N11 180.0 . 2_666 ?
N11 S11 C11 98.20(13) . . ?
S12 N11 S11 115.50(16) . . ?
S12 N11 Zn1 119.40(13) . . ?
S11 N11 Zn1 125.01(13) . . ?
C12 C11 C16 120.9(3) . . ?
C12 C11 S11 125.4(2) . . ?
C16 C11 S11 113.7(2) . . ?
N11 S12 C16 98.41(13) . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 C17 120.8(3) . . ?
C14 C13 C17 120.3(3) . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 S12 126.1(2) . . ?
C11 C16 S12 114.0(2) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 O21 Zn1 124.03(17) . . ?
F22C C21 F23C 95.9(14) . . ?
F21A C21 F22A 109.0(4) . . ?
F22B C21 F23B 109.3(8) . . ?
F23 C21 F21 111.6(4) . . ?
F21A C21 F23A 111.8(4) . . ?
F22A C21 F23A 103.2(4) . . ?
F22B C21 F21B 108.7(8) . . ?
F23B C21 F21B 103.0(7) . . ?
F23 C21 F22 110.1(4) . . ?
F21 C21 F22 102.8(3) . . ?
F22C C21 F21C 113.2(13) . . ?
F23C C21 F21C 100.1(12) . . ?
C21 F22C F23C 46.2(10) . . ?
C21 F23C F22C 37.9(8) . . ?
C24 O22 Zn1 123.50(17) . . ?
O21 C22 C23 129.4(2) . . ?
O21 C22 C21 112.6(2) . . ?
C23 C22 C21 117.9(2) . . ?
C22 C23 C24 122.6(3) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
O22 C24 C23 129.2(2) . . ?
O22 C24 C25 112.9(2) . . ?
C23 C24 C25 117.9(2) . . ?
F25 C25 F26 108.0(3) . . ?
F25 C25 F27 107.1(3) . . ?
F26 C25 F27 106.7(2) . . ?
F25 C25 C24 113.9(2) . . ?
F26 C25 C24 110.9(2) . . ?
F27 C25 C24 109.9(2) . . ?

_refine_diff_density_max         0.803
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.087


_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_DL067_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1913688'
loop_
_audit_author_name
_audit_author_address
'Dominique Leckie'
;University of Windsor
Canada
;
_audit_update_record             
;
2019-05-02 deposited with the CCDC.	2019-07-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT234_DL067_0m_a          
;
PROBLEM: Large Hirshfeld Difference F26A     --C25A     .       0.26 Ang.  
RESPONSE: The whole of the hfac anion was severely disordered over two
positions corresponding to rotation about the N-Mn-N vector. The geometry 
of the hfac anion was restrained with common C-O, C-C and C-F distances
as well as F...F contacts (DFIX).Additional restraints in terms of Uij 
were employed to suppress splitting of F atom positions reflecting
some unresolved disorder which give rise to the large Hirshfeld difference. 
;
_vrf_PLAT341_DL067_0m_a          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01843 Ang.  
RESPONSE: This was a weakly diffracting crystal and a data collection strategy 
employed 60s frames using a Cu micro-focus source to optimise counting statistics
to 0.85A resolution. Under these conditions the data afforded I/s ~ 4 at 0.85A
resolution.  
;
_vrf_PLAT601_DL067_0m_a          
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        181 Ang**3
RESPONSE: Acknowledged. These voids are located in a fluorous channel generated
by CF3 groups. No significant electron density was located in these channels with
max resiual electron density of 0.47 e/A^3.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 F12 Mn N2 O4 S4'
_chemical_formula_sum            'C24 H14 F12 Mn N2 O4 S4'
_chemical_formula_weight         805.55

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   28.857(2)
_cell_length_b                   28.857(2)
_cell_length_c                   10.4312(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7522.7(12)
_cell_formula_units_Z            9
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    8326
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      65.05

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             3609
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.483
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4781
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   'SADABS 2016/2, Bruker AXS'
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec microsource'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24732
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.063
_diffrn_reflns_theta_max         65.106
_diffrn_reflns_theta_full        65.106
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2854
_reflns_number_gt                2167
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;Structure solved in R-3 with half a molecule in the asymmetric unit. 
The MBDTA radical appeared well located but there was substantial
disorder in the hfac ligand. A careful examination of the difference 
map revealed two orientations which were refined with equivalent 
geometries (FIX) and a series of restraints and constraints for 
equivalent C/O and F atoms. In the latter stages of refinement a
two component twin law was applied which led to a reduction in 
R1 to < 10% and a satisfactory convergence.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1016P)²+27.1027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2854
_refine_ls_number_parameters     270
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1935
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_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
Mn1 Mn 0.500000 0.500000 0.500000 0.0651(4) Uani 1 2 d S . P . .
N1 N 0.4236(3) 0.4236(3) 0.4988(10) 0.0588(11) Uani 1 1 d . . . . .
S11 S 0.36543(12) 0.42147(11) 0.5122(2) 0.0623(8) Uani 1 1 d . . . . .
S12 S 0.42108(10) 0.36517(11) 0.4893(2) 0.0560(6) Uani 1 1 d . . . . .
C11 C 0.3249(4) 0.3521(4) 0.5064(7) 0.055(2) Uani 1 1 d . . . . .
C12 C 0.3525(5) 0.3240(4) 0.4968(6) 0.057(2) Uani 1 1 d . . . . .
C13 C 0.3257(5) 0.2666(5) 0.4920(9) 0.073(3) Uani 1 1 d . . . . .
H13 H 0.345221 0.248233 0.484590 0.087 Uiso 1 1 calc R U . . .
C14 C 0.2726(6) 0.2402(6) 0.4982(9) 0.082(3) Uani 1 1 d . . . . .
C17 C 0.2340(5) 0.1844(4) 0.4886(10) 0.109(4) Uani 1 1 d . U . . .
H17D H 0.214206 0.172039 0.569421 0.164 Uiso 1 1 calc R U . . .
H17E H 0.252388 0.164271 0.471198 0.164 Uiso 1 1 calc R U . . .
H17F H 0.209037 0.178727 0.418670 0.164 Uiso 1 1 calc R U . . .
C15 C 0.2432(4) 0.2674(5) 0.5067(8) 0.069(2) Uani 1 1 d . . . . .
H15A H 0.205164 0.247753 0.509535 0.083 Uiso 1 1 calc R U . . .
C16 C 0.2703(4) 0.3232(5) 0.5107(8) 0.061(2) Uani 1 1 d . . . . .
H16 H 0.250556 0.341320 0.516641 0.073 Uiso 1 1 calc R U . . .
O1A O 0.4648(7) 0.5372(6) 0.3878(7) 0.0713(12) Uani 0.53 1 d D U P A 1
C22A C 0.4441(9) 0.5622(9) 0.4319(10) 0.077(2) Uani 0.53 1 d D U P A 1
C23A C 0.4313(13) 0.5659(14) 0.5553(9) 0.079(3) Uani 0.53 1 d D U P A 1
H23A H 0.405508 0.576458 0.571509 0.095 Uiso 0.53 1 calc R U P A 1
C24A C 0.4544(8) 0.5552(7) 0.6575(12) 0.077(2) Uani 0.53 1 d D U P A 1
O2A O 0.4747(8) 0.5256(7) 0.6592(7) 0.0713(12) Uani 0.53 1 d D U P A 1
C21A C 0.4189(7) 0.5842(6) 0.3253(11) 0.095(2) Uani 0.53 1 d D U P A 1
C25A C 0.4328(6) 0.5621(5) 0.7950(11) 0.095(2) Uani 0.53 1 d D U P A 1
F21A F 0.4219(8) 0.5679(7) 0.2142(9) 0.138(3) Uani 0.53 1 d D U P A 1
F22A F 0.4481(7) 0.6339(6) 0.3295(16) 0.157(5) Uani 0.53 1 d D U P A 1
F23A F 0.3724(6) 0.5689(8) 0.3538(17) 0.158(4) Uani 0.53 1 d D U P A 1
F24A F 0.4733(5) 0.5779(6) 0.8655(14) 0.160(4) Uani 0.53 1 d D U P A 1
F25A F 0.3943(5) 0.5203(6) 0.8384(13) 0.160(4) Uani 0.53 1 d D U P A 1
F26A F 0.4204(9) 0.5982(8) 0.7958(16) 0.213(8) Uani 0.53 1 d D U P A 1
O1B O 0.4558(9) 0.5428(8) 0.4643(8) 0.0713(12) Uani 0.47 1 d D U P A 2
C22B C 0.4325(13) 0.5596(14) 0.5358(11) 0.077(2) Uani 0.47 1 d D U P A 2
C23B C 0.4346(12) 0.5610(12) 0.6672(10) 0.079(3) Uani 0.47 1 d D U P A 2
H23B H 0.416242 0.575777 0.711902 0.095 Uiso 0.47 1 calc R U P A 2
C24B C 0.4620(10) 0.5421(10) 0.7370(12) 0.077(2) Uani 0.47 1 d D U P A 2
O2B O 0.4856(8) 0.5173(8) 0.7035(8) 0.0713(12) Uani 0.47 1 d D U P A 2
C21B C 0.4030(6) 0.5884(5) 0.4708(11) 0.095(2) Uani 0.47 1 d D U P A 2
C25B C 0.4603(6) 0.5457(6) 0.8912(12) 0.095(2) Uani 0.47 1 d D U P A 2
F21B F 0.4222(8) 0.6065(7) 0.3642(14) 0.158(4) Uani 0.47 1 d D U P A 2
F22B F 0.3558(6) 0.5513(6) 0.4591(16) 0.154(5) Uani 0.47 1 d D U P A 2
F23B F 0.4044(7) 0.6249(6) 0.5393(15) 0.167(7) Uani 0.47 1 d D U P A 2
F24B F 0.4905(6) 0.5943(5) 0.9244(12) 0.135(5) Uani 0.47 1 d D U P A 2
F25B F 0.4133(6) 0.5318(7) 0.9240(16) 0.160(4) Uani 0.47 1 d D U P A 2
F26B F 0.4764(8) 0.5181(8) 0.9475(9) 0.141(4) Uani 0.47 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2A 2.090(8) . ?
Mn1 O2A 2.090(8) 10_666 ?
Mn1 O1A 2.154(7) . ?
Mn1 O1A 2.154(7) 10_666 ?
Mn1 N1 2.205(4) . ?
Mn1 N1 2.205(4) 10_666 ?
Mn1 O1B 2.206(10) . ?
Mn1 O1B 2.206(10) 10_666 ?
Mn1 O2B 2.265(9) 10_666 ?
Mn1 O2B 2.265(9) . ?
N1 S11 1.654(12) . ?
N1 S12 1.654(12) . ?
S11 C11 1.742(10) . ?
S12 C12 1.726(12) . ?
C11 C16 1.365(13) . ?
C11 C12 1.398(8) . ?
C12 C13 1.436(15) . ?
C13 C14 1.331(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.418(12) . ?
C14 C17 1.431(16) . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C15 C16 1.395(16) . ?
C15 H15A 0.9500 . ?
C16 H16 0.9500 . ?
O1A C22A 1.233(8) . ?
C22A C23A 1.358(9) . ?
C22A C21A 1.623(16) . ?
C23A C24A 1.372(9) . ?
C23A H23A 0.9500 . ?
C24A O2A 1.255(8) . ?
C24A C25A 1.615(15) . ?
C21A F23A 1.220(10) . ?
C21A F22A 1.249(10) . ?
C21A F21A 1.270(10) . ?
C25A F25A 1.247(10) . ?
C25A F24A 1.257(10) . ?
C25A F26A 1.260(10) . ?
O1B C22B 1.252(8) . ?
C22B C23B 1.372(9) . ?
C22B C21B 1.608(18) . ?
C23B C24B 1.374(9) . ?
C23B H23B 0.9500 . ?
C24B O2B 1.261(8) . ?
C24B C25B 1.614(16) . ?
C21B F21B 1.236(10) . ?
C21B F22B 1.248(11) . ?
C21B F23B 1.255(10) . ?
C25B F26B 1.251(10) . ?
C25B F25B 1.254(10) . ?
C25B F24B 1.274(10) . ?

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
O2A Mn1 O2A 180.0 . 10_666 ?
O2A Mn1 O1A 85.5(3) . . ?
O2A Mn1 O1A 94.5(3) 10_666 . ?
O2A Mn1 O1A 94.5(3) . 10_666 ?
O2A Mn1 O1A 85.5(3) 10_666 10_666 ?
O1A Mn1 O1A 180.0(3) . 10_666 ?
O2A Mn1 N1 90.3(7) . . ?
O2A Mn1 N1 89.7(7) 10_666 . ?
O1A Mn1 N1 90.6(6) . . ?
O1A Mn1 N1 89.4(6) 10_666 . ?
O2A Mn1 N1 89.7(7) . 10_666 ?
O2A Mn1 N1 90.3(7) 10_666 10_666 ?
O1A Mn1 N1 89.4(6) . 10_666 ?
O1A Mn1 N1 90.6(6) 10_666 10_666 ?
N1 Mn1 N1 180.0 . 10_666 ?
N1 Mn1 O1B 89.4(7) . . ?
N1 Mn1 O1B 90.6(7) 10_666 . ?
O2A Mn1 O1B 117.7(3) . 10_666 ?
O2A Mn1 O1B 62.3(3) 10_666 10_666 ?
O1A Mn1 O1B 156.8(3) . 10_666 ?
O1A Mn1 O1B 23.2(3) 10_666 10_666 ?
N1 Mn1 O1B 90.6(7) . 10_666 ?
N1 Mn1 O1B 89.4(7) 10_666 10_666 ?
O2A Mn1 O2B 163.0(3) . 10_666 ?
O2A Mn1 O2B 17.0(3) 10_666 10_666 ?
O1A Mn1 O2B 77.5(3) . 10_666 ?
O1A Mn1 O2B 102.5(3) 10_666 10_666 ?
N1 Mn1 O2B 88.7(7) . 10_666 ?
N1 Mn1 O2B 91.3(7) 10_666 10_666 ?
O1B Mn1 O2B 100.7(3) . 10_666 ?
O1B Mn1 O2B 79.3(3) 10_666 10_666 ?
N1 Mn1 O2B 91.3(7) . . ?
N1 Mn1 O2B 88.7(7) 10_666 . ?
O1B Mn1 O2B 79.3(3) . . ?
O1B Mn1 O2B 100.7(3) 10_666 . ?
O2B Mn1 O2B 180.0(12) 10_666 . ?
S11 N1 S12 116.2(3) . . ?
S11 N1 Mn1 121.7(6) . . ?
S12 N1 Mn1 122.1(6) . . ?
N1 S11 C11 97.2(5) . . ?
N1 S12 C12 98.6(5) . . ?
C16 C11 C12 117.7(13) . . ?
C16 C11 S11 127.5(11) . . ?
C12 C11 S11 114.8(10) . . ?
C11 C12 C13 122.5(13) . . ?
C11 C12 S12 113.2(10) . . ?
C13 C12 S12 124.3(10) . . ?
C14 C13 C12 117.5(14) . . ?
C14 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C13 C14 C15 121.6(15) . . ?
C13 C14 C17 131.8(15) . . ?
C15 C14 C17 106.5(13) . . ?
C14 C17 H17D 109.5 . . ?
C14 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
C14 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C16 C15 C14 119.6(13) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C11 C16 C15 121.1(13) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C22A O1A Mn1 125.2(7) . . ?
O1A C22A C23A 129.1(14) . . ?
O1A C22A C21A 114.7(9) . . ?
C23A C22A C21A 115.2(10) . . ?
C22A C23A C24A 122.5(14) . . ?
C22A C23A H23A 118.8 . . ?
C24A C23A H23A 118.8 . . ?
O2A C24A C23A 127.5(12) . . ?
O2A C24A C25A 114.4(11) . . ?
C23A C24A C25A 113.6(10) . . ?
C24A O2A Mn1 126.4(8) . . ?
F23A C21A F22A 113.4(10) . . ?
F23A C21A F21A 110.8(10) . . ?
F22A C21A F21A 109.0(9) . . ?
F23A C21A C22A 108.5(14) . . ?
F22A C21A C22A 104.4(15) . . ?
F21A C21A C22A 110.6(9) . . ?
F25A C25A F24A 110.8(9) . . ?
F25A C25A F26A 108.3(10) . . ?
F24A C25A F26A 107.0(10) . . ?
F25A C25A C24A 114.5(13) . . ?
F24A C25A C24A 102.6(12) . . ?
F26A C25A C24A 113.3(11) . . ?
C22B O1B Mn1 133.6(9) . . ?
O1B C22B C23B 125.6(14) . . ?
O1B C22B C21B 118.4(10) . . ?
C23B C22B C21B 115.6(11) . . ?
C22B C23B C24B 122.8(14) . . ?
C22B C23B H23B 118.6 . . ?
C24B C23B H23B 118.6 . . ?
O2B C24B C23B 131.5(12) . . ?
O2B C24B C25B 110.8(10) . . ?
C23B C24B C25B 117.4(10) . . ?
C24B O2B Mn1 126.5(8) . . ?
F21B C21B F22B 109.9(11) . . ?
F21B C21B F23B 109.8(10) . . ?
F22B C21B F23B 110.0(10) . . ?
F21B C21B C22B 110.8(15) . . ?
F22B C21B C22B 103.3(18) . . ?
F23B C21B C22B 112.9(13) . . ?
F26B C25B F25B 110.8(10) . . ?
F26B C25B F24B 107.8(10) . . ?
F25B C25B F24B 108.2(10) . . ?
F26B C25B C24B 113.2(10) . . ?
F25B C25B C24B 108.3(15) . . ?
F24B C25B C24B 108.4(14) . . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.091


_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
