# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_mor552(4)
_database_code_depnum_ccdc_archive 'CCDC 1417929'
_audit_update_record             
;
2015-08-10 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H30 F2 Mn N4 O2, C24 H20 B'
_chemical_formula_sum            'C48 H50 B F2 Mn N4 O2'
_chemical_formula_weight         818.67

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'
B B 0.0013 0.0007 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.1375(1)
_cell_length_b                   17.1630(1)
_cell_length_c                   19.5734(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0378(8)
_cell_angle_gamma                90.00
_cell_volume                     4046.73(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40210
_cell_measurement_theta_min      3.3559
_cell_measurement_theta_max      29.3716

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.2815
_exptl_crystal_size_mid          0.1995
_exptl_crystal_size_min          0.1482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 Hydrogen atoms attached to nitrogen were located in the difference fourier map
 and allowed to refine freely. N-H bond lengths are 0.89(2) Å and 0.90(2) Å.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            89026
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         29.44
_reflns_number_total             10531
_reflns_number_gt                9184
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0370P)²+2.6422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10531
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0914
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.466391(15) 0.028261(11) 0.150311(10) 0.01379(6) Uani 1 1 d . . .
O1 O 0.53738(8) -0.02365(5) 0.22683(5) 0.01767(19) Uani 1 1 d . . .
C1 C 0.55974(11) 0.00736(8) 0.28985(7) 0.0168(2) Uani 1 1 d . . .
C2 C 0.66386(12) -0.00827(8) 0.32713(7) 0.0207(3) Uani 1 1 d . . .
H2 H 0.7150 -0.0406 0.3073 0.025 Uiso 1 1 calc R . .
C3 C 0.69328(13) 0.02254(9) 0.39206(8) 0.0250(3) Uani 1 1 d . . .
H3 H 0.7643 0.0127 0.4167 0.030 Uiso 1 1 calc R . .
C4 C 0.61638(14) 0.06804(10) 0.42013(8) 0.0297(3) Uani 1 1 d . . .
F1 F 0.64524(9) 0.09985(8) 0.48371(5) 0.0470(3) Uani 1 1 d . . .
C5 C 0.51230(13) 0.08228(10) 0.38694(8) 0.0272(3) Uani 1 1 d . . .
H5 H 0.4609 0.1123 0.4087 0.033 Uiso 1 1 calc R . .
C6 C 0.48181(11) 0.05224(8) 0.32045(7) 0.0194(3) Uani 1 1 d . . .
C7 C 0.36827(11) 0.06550(8) 0.28536(7) 0.0186(3) Uani 1 1 d . . .
C8 C 0.27716(12) 0.07192(9) 0.33121(8) 0.0249(3) Uani 1 1 d . . .
H8A H 0.2638 0.1269 0.3407 0.037 Uiso 1 1 calc R . .
H8B H 0.2996 0.0445 0.3746 0.037 Uiso 1 1 calc R . .
H8C H 0.2090 0.0485 0.3080 0.037 Uiso 1 1 calc R . .
N1 N 0.35125(9) 0.06928(6) 0.21888(6) 0.0170(2) Uani 1 1 d . . .
C9 C 0.23638(11) 0.08037(8) 0.18478(7) 0.0184(3) Uani 1 1 d . . .
H9A H 0.2381 0.1119 0.1426 0.022 Uiso 1 1 calc R . .
H9B H 0.1927 0.1092 0.2160 0.022 Uiso 1 1 calc R . .
C10 C 0.18016(11) 0.00233(8) 0.16582(7) 0.0197(3) Uani 1 1 d . . .
H10A H 0.1831 -0.0297 0.2081 0.024 Uiso 1 1 calc R . .
H10B H 0.1009 0.0123 0.1495 0.024 Uiso 1 1 calc R . .
C11 C 0.22924(11) -0.04496(8) 0.11120(7) 0.0194(3) Uani 1 1 d . . .
H11A H 0.1848 -0.0929 0.1016 0.023 Uiso 1 1 calc R . .
H11B H 0.2241 -0.0143 0.0681 0.023 Uiso 1 1 calc R . .
N2 N 0.34679(9) -0.06679(7) 0.13199(6) 0.0166(2) Uani 1 1 d . . .
H1N2 H 0.3532(14) -0.0923(10) 0.1720(9) 0.021(4) Uiso 1 1 d . . .
C12 C 0.38668(11) -0.12246(8) 0.08268(7) 0.0191(3) Uani 1 1 d . . .
H12A H 0.3705 -0.1020 0.0352 0.023 Uiso 1 1 calc R . .
H12B H 0.3479 -0.1730 0.0850 0.023 Uiso 1 1 calc R . .
C13 C 0.51051(11) -0.13392(8) 0.10051(7) 0.0190(3) Uani 1 1 d . . .
H13A H 0.5268 -0.1533 0.1483 0.023 Uiso 1 1 calc R . .
H13B H 0.5375 -0.1730 0.0693 0.023 Uiso 1 1 calc R . .
N3 N 0.56765(9) -0.05867(7) 0.09340(6) 0.0170(2) Uani 1 1 d . . .
H1N3 H 0.5619(15) -0.0465(11) 0.0484(10) 0.026(4) Uiso 1 1 d . . .
C14 C 0.68669(11) -0.06344(8) 0.12039(7) 0.0197(3) Uani 1 1 d . . .
H14A H 0.7229 -0.1030 0.0938 0.024 Uiso 1 1 calc R . .
H14B H 0.6939 -0.0807 0.1690 0.024 Uiso 1 1 calc R . .
C15 C 0.74596(11) 0.01408(8) 0.11620(7) 0.0205(3) Uani 1 1 d . . .
H15A H 0.7337 0.0330 0.0681 0.025 Uiso 1 1 calc R . .
H15B H 0.8267 0.0057 0.1282 0.025 Uiso 1 1 calc R . .
C16 C 0.70811(11) 0.07734(8) 0.16347(7) 0.0194(3) Uani 1 1 d . . .
H16A H 0.7082 0.0558 0.2104 0.023 Uiso 1 1 calc R . .
H16B H 0.7614 0.1212 0.1662 0.023 Uiso 1 1 calc R . .
N4 N 0.59607(9) 0.10663(7) 0.13865(6) 0.0163(2) Uani 1 1 d . . .
C17 C 0.58754(11) 0.17004(8) 0.10248(7) 0.0166(2) Uani 1 1 d . . .
C18 C 0.68783(11) 0.21377(8) 0.08448(8) 0.0220(3) Uani 1 1 d . . .
H18A H 0.7261 0.2382 0.1260 0.033 Uiso 1 1 calc R . .
H18B H 0.6642 0.2541 0.0503 0.033 Uiso 1 1 calc R . .
H18C H 0.7384 0.1775 0.0654 0.033 Uiso 1 1 calc R . .
C19 C 0.47742(11) 0.20010(8) 0.07423(7) 0.0162(2) Uani 1 1 d . . .
C20 C 0.46315(12) 0.27979(8) 0.05806(7) 0.0200(3) Uani 1 1 d . . .
H20 H 0.5230 0.3153 0.0685 0.024 Uiso 1 1 calc R . .
C21 C 0.36210(12) 0.30581(8) 0.02711(7) 0.0219(3) Uani 1 1 d . . .
F2 F 0.34976(8) 0.38291(5) 0.01211(5) 0.0310(2) Uani 1 1 d . . .
C22 C 0.27277(12) 0.25664(9) 0.01003(7) 0.0219(3) Uani 1 1 d . . .
H22 H 0.2043 0.2760 -0.0122 0.026 Uiso 1 1 calc R . .
C23 C 0.28588(11) 0.17848(8) 0.02620(7) 0.0188(3) Uani 1 1 d . . .
H23 H 0.2250 0.1440 0.0154 0.023 Uiso 1 1 calc R . .
C24 C 0.38717(10) 0.14887(8) 0.05827(6) 0.0153(2) Uani 1 1 d . . .
O2 O 0.39522(7) 0.07181(5) 0.06866(5) 0.01656(18) Uani 1 1 d . . .
B B 0.96506(12) 0.26841(9) 0.82170(8) 0.0159(3) Uani 1 1 d . . .
C25 C 1.06148(11) 0.24641(7) 0.77284(7) 0.0166(2) Uani 1 1 d . . .
C26 C 1.17273(11) 0.23745(8) 0.80127(7) 0.0198(3) Uani 1 1 d . . .
H26 H 1.1903 0.2399 0.8499 0.024 Uiso 1 1 calc R . .
C27 C 1.25836(12) 0.22508(9) 0.76119(8) 0.0242(3) Uani 1 1 d . . .
H27 H 1.3326 0.2202 0.7826 0.029 Uiso 1 1 calc R . .
C28 C 1.23543(12) 0.21990(8) 0.68987(8) 0.0241(3) Uani 1 1 d . . .
H28 H 1.2932 0.2101 0.6623 0.029 Uiso 1 1 calc R . .
C29 C 1.12739(13) 0.22916(8) 0.65991(7) 0.0229(3) Uani 1 1 d . . .
H29 H 1.1105 0.2262 0.6113 0.027 Uiso 1 1 calc R . .
C30 C 1.04276(12) 0.24281(8) 0.70054(7) 0.0197(3) Uani 1 1 d . . .
H30 H 0.9693 0.2500 0.6785 0.024 Uiso 1 1 calc R . .
C31 C 0.97957(10) 0.36276(8) 0.83645(7) 0.0173(3) Uani 1 1 d . . .
C32 C 1.02563(12) 0.39634(8) 0.89886(7) 0.0219(3) Uani 1 1 d . . .
H32 H 1.0488 0.3630 0.9367 0.026 Uiso 1 1 calc R . .
C33 C 1.03874(13) 0.47670(9) 0.90766(8) 0.0268(3) Uani 1 1 d . . .
H33 H 1.0700 0.4969 0.9509 0.032 Uiso 1 1 calc R . .
C34 C 1.00655(13) 0.52710(9) 0.85378(9) 0.0280(3) Uani 1 1 d . . .
H34 H 1.0137 0.5819 0.8600 0.034 Uiso 1 1 calc R . .
C35 C 0.96370(12) 0.49632(9) 0.79056(9) 0.0264(3) Uani 1 1 d . . .
H35 H 0.9425 0.5301 0.7528 0.032 Uiso 1 1 calc R . .
C36 C 0.95171(11) 0.41598(8) 0.78237(8) 0.0220(3) Uani 1 1 d . . .
H36 H 0.9235 0.3963 0.7383 0.026 Uiso 1 1 calc R . .
C37 C 0.83888(11) 0.24656(8) 0.78566(7) 0.0170(2) Uani 1 1 d . . .
C38 C 0.81648(11) 0.17863(8) 0.74595(7) 0.0193(3) Uani 1 1 d . . .
H38 H 0.8771 0.1475 0.7358 0.023 Uiso 1 1 calc R . .
C39 C 0.70912(12) 0.15517(9) 0.72090(7) 0.0221(3) Uani 1 1 d . . .
H39 H 0.6980 0.1094 0.6937 0.027 Uiso 1 1 calc R . .
C40 C 0.61820(12) 0.19871(9) 0.73570(8) 0.0244(3) Uani 1 1 d . . .
H40 H 0.5448 0.1827 0.7192 0.029 Uiso 1 1 calc R . .
C41 C 0.63664(12) 0.26576(9) 0.77484(8) 0.0238(3) Uani 1 1 d . . .
H41 H 0.5754 0.2961 0.7853 0.029 Uiso 1 1 calc R . .
C42 C 0.74494(11) 0.28917(8) 0.79901(7) 0.0204(3) Uani 1 1 d . . .
H42 H 0.7553 0.3356 0.8254 0.024 Uiso 1 1 calc R . .
C43 C 0.97782(10) 0.21690(8) 0.89324(7) 0.0163(2) Uani 1 1 d . . .
C44 C 1.02830(10) 0.14320(8) 0.89917(7) 0.0171(2) Uani 1 1 d . . .
H44 H 1.0606 0.1230 0.8610 0.021 Uiso 1 1 calc R . .
C45 C 1.03277(11) 0.09837(8) 0.95907(7) 0.0211(3) Uani 1 1 d . . .
H45 H 1.0658 0.0481 0.9606 0.025 Uiso 1 1 calc R . .
C46 C 0.98915(11) 0.12697(9) 1.01622(7) 0.0237(3) Uani 1 1 d . . .
H46 H 0.9944 0.0975 1.0576 0.028 Uiso 1 1 calc R . .
C47 C 0.93774(11) 0.19907(9) 1.01218(7) 0.0229(3) Uani 1 1 d . . .
H47 H 0.9076 0.2194 1.0510 0.027 Uiso 1 1 calc R . .
C48 C 0.93003(11) 0.24194(8) 0.95132(7) 0.0201(3) Uani 1 1 d . . .
H48 H 0.8909 0.2900 0.9490 0.024 Uiso 1 1 calc R . .


_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
Mn O1 1.8610(9) . ?
Mn O2 1.8764(9) . ?
Mn N4 2.1040(11) . ?
Mn N1 2.1702(11) . ?
Mn N2 2.1840(11) . ?
Mn N3 2.3050(11) . ?
O1 C1 1.3403(16) . ?
C1 C2 1.4055(19) . ?
C1 C6 1.4091(19) . ?
C2 C3 1.383(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(2) . ?
C3 H3 0.9500 . ?
C4 F1 1.3647(17) . ?
C4 C5 1.370(2) . ?
C5 C6 1.406(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.4802(19) . ?
C7 N1 1.2938(18) . ?
C7 C8 1.5111(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 C9 1.4825(17) . ?
C9 C10 1.5281(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.521(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.4830(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N2 C12 1.4811(17) . ?
N2 H1N2 0.892(18) . ?
C12 C13 1.5136(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.4805(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N3 C14 1.4786(17) . ?
N3 H1N3 0.900(19) . ?
C14 C15 1.520(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5330(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.4752(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N4 C17 1.2955(18) . ?
C17 C19 1.4755(18) . ?
C17 C18 1.5080(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.4095(18) . ?
C19 C20 1.4099(19) . ?
C20 C21 1.374(2) . ?
C20 H20 0.9500 . ?
C21 F2 1.3597(16) . ?
C21 C22 1.382(2) . ?
C22 C23 1.383(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.4051(18) . ?
C23 H23 0.9500 . ?
C24 O2 1.3399(16) . ?
B C25 1.6435(19) . ?
B C43 1.6472(19) . ?
B C37 1.649(2) . ?
B C31 1.650(2) . ?
C25 C26 1.4045(19) . ?
C25 C30 1.4068(19) . ?
C26 C27 1.3930(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3939(19) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.403(2) . ?
C31 C36 1.4077(19) . ?
C32 C33 1.397(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.4058(19) . ?
C37 C38 1.4090(19) . ?
C38 C39 1.394(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.400(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.4041(19) . ?
C43 C48 1.4056(19) . ?
C44 C45 1.3979(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

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 Mn O2 174.65(4) . . ?
O1 Mn N4 96.58(4) . . ?
O2 Mn N4 85.72(4) . . ?
O1 Mn N1 85.83(4) . . ?
O2 Mn N1 97.67(4) . . ?
N4 Mn N1 114.00(4) . . ?
O1 Mn N2 90.42(4) . . ?
O2 Mn N2 86.01(4) . . ?
N4 Mn N2 161.95(4) . . ?
N1 Mn N2 83.02(4) . . ?
O1 Mn N3 81.80(4) . . ?
O2 Mn N3 93.63(4) . . ?
N4 Mn N3 84.90(4) . . ?
N1 Mn N3 158.56(4) . . ?
N2 Mn N3 79.64(4) . . ?
C1 O1 Mn 124.90(8) . . ?
O1 C1 C2 118.02(12) . . ?
O1 C1 C6 122.51(12) . . ?
C2 C1 C6 119.43(12) . . ?
C3 C2 C1 121.26(13) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 118.09(14) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
F1 C4 C5 118.68(14) . . ?
F1 C4 C3 118.57(14) . . ?
C5 C4 C3 122.75(14) . . ?
C4 C5 C6 119.75(14) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 118.65(13) . . ?
C5 C6 C7 119.83(12) . . ?
C1 C6 C7 121.47(12) . . ?
N1 C7 C6 119.95(12) . . ?
N1 C7 C8 123.73(12) . . ?
C6 C7 C8 116.30(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 N1 C9 118.99(11) . . ?
C7 N1 Mn 124.76(9) . . ?
C9 N1 Mn 113.86(8) . . ?
N1 C9 C10 111.36(11) . . ?
N1 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 115.90(11) . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N2 C11 C10 112.86(11) . . ?
N2 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 N2 C11 111.38(10) . . ?
C12 N2 Mn 108.97(8) . . ?
C11 N2 Mn 117.01(8) . . ?
C12 N2 H1N2 104.8(11) . . ?
C11 N2 H1N2 110.1(11) . . ?
Mn N2 H1N2 103.7(11) . . ?
N2 C12 C13 109.16(11) . . ?
N2 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N2 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13 C12 109.16(11) . . ?
N3 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
N3 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C14 N3 C13 111.50(11) . . ?
C14 N3 Mn 114.75(8) . . ?
C13 N3 Mn 103.63(8) . . ?
C14 N3 H1N3 108.6(12) . . ?
C13 N3 H1N3 108.2(12) . . ?
Mn N3 H1N3 110.0(12) . . ?
N3 C14 C15 112.37(11) . . ?
N3 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 114.12(11) . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N4 C16 C15 112.02(11) . . ?
N4 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N4 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 N4 C16 118.36(11) . . ?
C17 N4 Mn 125.85(9) . . ?
C16 N4 Mn 114.71(9) . . ?
N4 C17 C19 120.43(12) . . ?
N4 C17 C18 122.21(12) . . ?
C19 C17 C18 117.29(12) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.99(12) . . ?
C24 C19 C17 120.58(12) . . ?
C20 C19 C17 120.27(12) . . ?
C21 C20 C19 119.52(13) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
F2 C21 C20 118.69(13) . . ?
F2 C21 C22 118.66(13) . . ?
C20 C21 C22 122.64(13) . . ?
C21 C22 C23 118.17(13) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C22 C23 C24 121.53(13) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
O2 C24 C23 117.93(12) . . ?
O2 C24 C19 122.80(12) . . ?
C23 C24 C19 119.15(12) . . ?
C24 O2 Mn 122.68(8) . . ?
C25 B C43 111.83(11) . . ?
C25 B C37 112.89(11) . . ?
C43 B C37 103.13(10) . . ?
C25 B C31 105.01(10) . . ?
C43 B C31 112.40(11) . . ?
C37 B C31 111.82(11) . . ?
C26 C25 C30 115.00(12) . . ?
C26 C25 B 120.88(12) . . ?
C30 C25 B 123.83(12) . . ?
C27 C26 C25 122.75(13) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
C28 C27 C26 120.21(13) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 118.81(13) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 120.38(13) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 122.82(13) . . ?
C29 C30 H30 118.6 . . ?
C25 C30 H30 118.6 . . ?
C32 C31 C36 114.93(13) . . ?
C32 C31 B 125.29(12) . . ?
C36 C31 B 119.63(12) . . ?
C33 C32 C31 122.69(14) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C34 C33 C32 120.43(15) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 118.83(14) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 120.13(14) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 122.92(14) . . ?
C35 C36 H36 118.5 . . ?
C31 C36 H36 118.5 . . ?
C42 C37 C38 115.27(12) . . ?
C42 C37 B 122.28(12) . . ?
C38 C37 B 122.04(12) . . ?
C39 C38 C37 122.80(13) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C40 C39 C38 120.16(14) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 118.84(13) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 120.43(13) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 122.49(14) . . ?
C41 C42 H42 118.8 . . ?
C37 C42 H42 118.8 . . ?
C44 C43 C48 115.32(12) . . ?
C44 C43 B 123.26(12) . . ?
C48 C43 B 121.22(12) . . ?
C45 C44 C43 122.47(13) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C46 C45 C44 120.20(14) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 119.03(13) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 120.24(13) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 122.61(13) . . ?
C47 C48 H48 118.7 . . ?
C43 C48 H48 118.7 . . ?

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
N4 Mn O1 C1 69.20(10) . . . . ?
N1 Mn O1 C1 -44.51(10) . . . . ?
N2 Mn O1 C1 -127.48(10) . . . . ?
N3 Mn O1 C1 153.05(11) . . . . ?
Mn O1 C1 C2 -138.06(11) . . . . ?
Mn O1 C1 C6 44.20(17) . . . . ?
O1 C1 C2 C3 179.15(13) . . . . ?
C6 C1 C2 C3 -3.0(2) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C2 C3 C4 F1 -178.89(15) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
F1 C4 C5 C6 177.96(15) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C4 C5 C6 C1 0.5(2) . . . . ?
C4 C5 C6 C7 178.12(15) . . . . ?
O1 C1 C6 C5 179.77(13) . . . . ?
C2 C1 C6 C5 2.1(2) . . . . ?
O1 C1 C6 C7 2.2(2) . . . . ?
C2 C1 C6 C7 -175.50(13) . . . . ?
C5 C6 C7 N1 150.65(14) . . . . ?
C1 C6 C7 N1 -31.8(2) . . . . ?
C5 C6 C7 C8 -30.8(2) . . . . ?
C1 C6 C7 C8 146.71(13) . . . . ?
C6 C7 N1 C9 178.28(12) . . . . ?
C8 C7 N1 C9 -0.1(2) . . . . ?
C6 C7 N1 Mn 16.93(18) . . . . ?
C8 C7 N1 Mn -161.48(11) . . . . ?
O1 Mn N1 C7 14.56(11) . . . . ?
O2 Mn N1 C7 -169.51(11) . . . . ?
N4 Mn N1 C7 -80.80(12) . . . . ?
N2 Mn N1 C7 105.50(11) . . . . ?
N3 Mn N1 C7 69.33(17) . . . . ?
O1 Mn N1 C9 -147.64(9) . . . . ?
O2 Mn N1 C9 28.30(9) . . . . ?
N4 Mn N1 C9 117.01(9) . . . . ?
N2 Mn N1 C9 -56.69(9) . . . . ?
N3 Mn N1 C9 -92.86(14) . . . . ?
C7 N1 C9 C10 -92.47(14) . . . . ?
Mn N1 C9 C10 70.83(12) . . . . ?
N1 C9 C10 C11 -66.14(15) . . . . ?
C9 C10 C11 N2 61.08(16) . . . . ?
C10 C11 N2 C12 171.38(11) . . . . ?
C10 C11 N2 Mn -62.37(13) . . . . ?
O1 Mn N2 C12 -93.47(9) . . . . ?
O2 Mn N2 C12 82.55(9) . . . . ?
N4 Mn N2 C12 19.65(19) . . . . ?
N1 Mn N2 C12 -179.21(9) . . . . ?
N3 Mn N2 C12 -11.88(8) . . . . ?
O1 Mn N2 C11 139.10(9) . . . . ?
O2 Mn N2 C11 -44.88(9) . . . . ?
N4 Mn N2 C11 -107.77(15) . . . . ?
N1 Mn N2 C11 53.36(9) . . . . ?
N3 Mn N2 C11 -139.31(10) . . . . ?
C11 N2 C12 C13 172.09(11) . . . . ?
Mn N2 C12 C13 41.53(12) . . . . ?
N2 C12 C13 N3 -62.29(14) . . . . ?
C12 C13 N3 C14 171.20(11) . . . . ?
C12 C13 N3 Mn 47.24(11) . . . . ?
O1 Mn N3 C14 -48.96(9) . . . . ?
O2 Mn N3 C14 133.83(9) . . . . ?
N4 Mn N3 C14 48.46(9) . . . . ?
N1 Mn N3 C14 -104.36(13) . . . . ?
N2 Mn N3 C14 -140.91(10) . . . . ?
O1 Mn N3 C13 72.85(8) . . . . ?
O2 Mn N3 C13 -104.36(8) . . . . ?
N4 Mn N3 C13 170.27(8) . . . . ?
N1 Mn N3 C13 17.45(16) . . . . ?
N2 Mn N3 C13 -19.10(8) . . . . ?
C13 N3 C14 C15 -177.72(11) . . . . ?
Mn N3 C14 C15 -60.31(13) . . . . ?
N3 C14 C15 C16 66.90(15) . . . . ?
C14 C15 C16 N4 -72.07(15) . . . . ?
C15 C16 N4 C17 -96.82(14) . . . . ?
C15 C16 N4 Mn 71.98(12) . . . . ?
O1 Mn N4 C17 -163.71(11) . . . . ?
O2 Mn N4 C17 21.13(11) . . . . ?
N1 Mn N4 C17 -75.36(11) . . . . ?
N2 Mn N4 C17 84.07(18) . . . . ?
N3 Mn N4 C17 115.17(11) . . . . ?
O1 Mn N4 C16 28.46(9) . . . . ?
O2 Mn N4 C16 -146.70(9) . . . . ?
N1 Mn N4 C16 116.81(9) . . . . ?
N2 Mn N4 C16 -83.76(16) . . . . ?
N3 Mn N4 C16 -52.66(9) . . . . ?
C16 N4 C17 C19 177.67(11) . . . . ?
Mn N4 C17 C19 10.24(17) . . . . ?
C16 N4 C17 C18 0.76(18) . . . . ?
Mn N4 C17 C18 -166.67(9) . . . . ?
N4 C17 C19 C24 -28.46(18) . . . . ?
C18 C17 C19 C24 148.60(12) . . . . ?
N4 C17 C19 C20 156.28(12) . . . . ?
C18 C17 C19 C20 -26.66(18) . . . . ?
C24 C19 C20 C21 -0.10(19) . . . . ?
C17 C19 C20 C21 175.23(12) . . . . ?
C19 C20 C21 F2 179.78(12) . . . . ?
C19 C20 C21 C22 -0.8(2) . . . . ?
F2 C21 C22 C23 -179.31(12) . . . . ?
C20 C21 C22 C23 1.3(2) . . . . ?
C21 C22 C23 C24 -0.8(2) . . . . ?
C22 C23 C24 O2 -176.22(12) . . . . ?
C22 C23 C24 C19 -0.05(19) . . . . ?
C20 C19 C24 O2 176.50(12) . . . . ?
C17 C19 C24 O2 1.19(19) . . . . ?
C20 C19 C24 C23 0.52(18) . . . . ?
C17 C19 C24 C23 -174.79(12) . . . . ?
C23 C24 O2 Mn -138.61(10) . . . . ?
C19 C24 O2 Mn 45.37(16) . . . . ?
N4 Mn O2 C24 -47.64(9) . . . . ?
N1 Mn O2 C24 66.03(10) . . . . ?
N2 Mn O2 C24 148.42(10) . . . . ?
N3 Mn O2 C24 -132.24(9) . . . . ?
C43 B C25 C26 -44.11(17) . . . . ?
C37 B C25 C26 -159.89(12) . . . . ?
C31 B C25 C26 78.05(14) . . . . ?
C43 B C25 C30 142.44(13) . . . . ?
C37 B C25 C30 26.67(18) . . . . ?
C31 B C25 C30 -95.40(14) . . . . ?
C30 C25 C26 C27 -0.7(2) . . . . ?
B C25 C26 C27 -174.66(13) . . . . ?
C25 C26 C27 C28 -1.0(2) . . . . ?
C26 C27 C28 C29 1.6(2) . . . . ?
C27 C28 C29 C30 -0.5(2) . . . . ?
C28 C29 C30 C25 -1.2(2) . . . . ?
C26 C25 C30 C29 1.8(2) . . . . ?
B C25 C30 C29 175.57(13) . . . . ?
C25 B C31 C32 -105.84(14) . . . . ?
C43 B C31 C32 15.95(18) . . . . ?
C37 B C31 C32 131.40(13) . . . . ?
C25 B C31 C36 69.51(14) . . . . ?
C43 B C31 C36 -168.70(11) . . . . ?
C37 B C31 C36 -53.26(16) . . . . ?
C36 C31 C32 C33 2.5(2) . . . . ?
B C31 C32 C33 178.06(13) . . . . ?
C31 C32 C33 C34 -0.3(2) . . . . ?
C32 C33 C34 C35 -1.6(2) . . . . ?
C33 C34 C35 C36 1.2(2) . . . . ?
C34 C35 C36 C31 1.2(2) . . . . ?
C32 C31 C36 C35 -2.9(2) . . . . ?
B C31 C36 C35 -178.75(13) . . . . ?
C25 B C37 C42 -149.56(12) . . . . ?
C43 B C37 C42 89.58(14) . . . . ?
C31 B C37 C42 -31.41(17) . . . . ?
C25 B C37 C38 38.10(16) . . . . ?
C43 B C37 C38 -82.76(14) . . . . ?
C31 B C37 C38 156.25(12) . . . . ?
C42 C37 C38 C39 0.54(19) . . . . ?
B C37 C38 C39 173.37(12) . . . . ?
C37 C38 C39 C40 -1.0(2) . . . . ?
C38 C39 C40 C41 0.7(2) . . . . ?
C39 C40 C41 C42 0.0(2) . . . . ?
C40 C41 C42 C37 -0.5(2) . . . . ?
C38 C37 C42 C41 0.23(19) . . . . ?
B C37 C42 C41 -172.58(12) . . . . ?
C25 B C43 C44 -26.04(17) . . . . ?
C37 B C43 C44 95.55(14) . . . . ?
C31 B C43 C44 -143.86(12) . . . . ?
C25 B C43 C48 159.20(12) . . . . ?
C37 B C43 C48 -79.21(14) . . . . ?
C31 B C43 C48 41.38(16) . . . . ?
C48 C43 C44 C45 -1.21(19) . . . . ?
B C43 C44 C45 -176.25(12) . . . . ?
C43 C44 C45 C46 -1.8(2) . . . . ?
C44 C45 C46 C47 2.3(2) . . . . ?
C45 C46 C47 C48 0.1(2) . . . . ?
C46 C47 C48 C43 -3.3(2) . . . . ?
C44 C43 C48 C47 3.74(19) . . . . ?
B C43 C48 C47 178.90(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.053
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_mor577(1)
_database_code_depnum_ccdc_archive 'CCDC 1417930'
_audit_update_record             
;
2015-08-10 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H30 F2 Mn N4 O2, C F3 O3 S'
_chemical_formula_sum            'C25 H30 F5 Mn N4 O5 S'
_chemical_formula_weight         648.53

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   10.9926(2)
_cell_length_b                   17.3651(3)
_cell_length_c                   14.5485(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.061(1)
_cell_angle_gamma                90.00
_cell_volume                     2756.07(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17045
_cell_measurement_theta_min      2.9924
_cell_measurement_theta_max      29.3120

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.2401
_exptl_crystal_size_mid          0.2192
_exptl_crystal_size_min          0.1622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 Hydrogen atom attached to nitrogen were located in the difference fourier map
 and allowed to refine freely. N-H bond lengths are 0.82(2) Å and 0.87(1) Å.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34285
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         29.38
_reflns_number_total             6961
_reflns_number_gt                6087
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0305P)²+1.9088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6961
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.309640(19) 0.068882(12) 0.736586(14) 0.01213(6) Uani 1 1 d . . .
O1 O 0.32025(9) 0.02814(6) 0.61888(7) 0.0148(2) Uani 1 1 d . . .
C1 C 0.26269(13) -0.03694(8) 0.59128(9) 0.0136(3) Uani 1 1 d . . .
C2 C 0.32241(13) -0.08719(9) 0.53537(10) 0.0164(3) Uani 1 1 d . . .
H2 H 0.3987 -0.0723 0.5166 0.020 Uiso 1 1 calc R . .
C3 C 0.27249(14) -0.15767(9) 0.50727(10) 0.0183(3) Uani 1 1 d . . .
H3 H 0.3136 -0.1912 0.4697 0.022 Uiso 1 1 calc R . .
C4 C 0.16088(14) -0.17809(9) 0.53531(11) 0.0181(3) Uani 1 1 d . . .
F1 F 0.11313(9) -0.24844(5) 0.51039(7) 0.0247(2) Uani 1 1 d . . .
C5 C 0.09582(13) -0.12947(9) 0.58521(10) 0.0173(3) Uani 1 1 d . . .
H5 H 0.0180 -0.1447 0.6010 0.021 Uiso 1 1 calc R . .
C6 C 0.14458(13) -0.05700(8) 0.61290(10) 0.0145(3) Uani 1 1 d . . .
C7 C 0.06717(13) 0.00012(9) 0.65420(10) 0.0149(3) Uani 1 1 d . . .
C8 C -0.07010(13) -0.00626(9) 0.62815(11) 0.0199(3) Uani 1 1 d . . .
H8A H -0.1092 -0.0176 0.6836 0.030 Uiso 1 1 calc R . .
H8B H -0.0880 -0.0478 0.5829 0.030 Uiso 1 1 calc R . .
H8C H -0.1019 0.0425 0.6010 0.030 Uiso 1 1 calc R . .
N1 N 0.11748(11) 0.05513(7) 0.70510(8) 0.0146(2) Uani 1 1 d . . .
C9 C 0.04246(14) 0.11955(9) 0.73334(10) 0.0173(3) Uani 1 1 d . . .
H9A H 0.0653 0.1306 0.8000 0.021 Uiso 1 1 calc R . .
H9B H -0.0453 0.1050 0.7238 0.021 Uiso 1 1 calc R . .
C10 C 0.06268(14) 0.19166(9) 0.67634(10) 0.0189(3) Uani 1 1 d . . .
H10A H 0.0571 0.1770 0.6102 0.023 Uiso 1 1 calc R . .
H10B H -0.0042 0.2287 0.6829 0.023 Uiso 1 1 calc R . .
C11 C 0.18488(15) 0.23184(9) 0.70367(11) 0.0201(3) Uani 1 1 d . . .
H11A H 0.1837 0.2829 0.6734 0.024 Uiso 1 1 calc R . .
H11B H 0.1970 0.2400 0.7715 0.024 Uiso 1 1 calc R . .
N2 N 0.28764(12) 0.18601(7) 0.67635(9) 0.0165(3) Uani 1 1 d . . .
H1N2 H 0.2748(16) 0.1797(10) 0.6170(13) 0.017(4) Uiso 1 1 d . . .
C12 C 0.40639(15) 0.22560(9) 0.69754(11) 0.0198(3) Uani 1 1 d . . .
H12A H 0.4181 0.2417 0.7633 0.024 Uiso 1 1 calc R . .
H12B H 0.4081 0.2722 0.6585 0.024 Uiso 1 1 calc R . .
C13 C 0.50820(14) 0.17121(9) 0.67874(11) 0.0193(3) Uani 1 1 d . . .
H13A H 0.4968 0.1553 0.6129 0.023 Uiso 1 1 calc R . .
H13B H 0.5884 0.1975 0.6915 0.023 Uiso 1 1 calc R . .
N3 N 0.50597(11) 0.10269(8) 0.73894(9) 0.0165(3) Uani 1 1 d . . .
H1N3 H 0.5318(16) 0.1163(10) 0.7920(13) 0.015(4) Uiso 1 1 d . . .
C14 C 0.59268(14) 0.04313(10) 0.71416(11) 0.0207(3) Uani 1 1 d . . .
H14A H 0.6758 0.0658 0.7177 0.025 Uiso 1 1 calc R . .
H14B H 0.5682 0.0266 0.6494 0.025 Uiso 1 1 calc R . .
C15 C 0.59696(13) -0.02703(9) 0.77734(11) 0.0203(3) Uani 1 1 d . . .
H15A H 0.6189 -0.0098 0.8421 0.024 Uiso 1 1 calc R . .
H15B H 0.6629 -0.0617 0.7618 0.024 Uiso 1 1 calc R . .
C16 C 0.47756(13) -0.07296(9) 0.77151(11) 0.0170(3) Uani 1 1 d . . .
H16A H 0.4483 -0.0840 0.7058 0.020 Uiso 1 1 calc R . .
H16B H 0.4934 -0.1227 0.8039 0.020 Uiso 1 1 calc R . .
N4 N 0.38133(11) -0.03076(7) 0.81331(8) 0.0144(2) Uani 1 1 d . . .
C17 C 0.36455(13) -0.04403(8) 0.89831(10) 0.0150(3) Uani 1 1 d . . .
C18 C 0.43836(14) -0.10144(9) 0.96048(10) 0.0195(3) Uani 1 1 d . . .
H18A H 0.3951 -0.1509 0.9580 0.029 Uiso 1 1 calc R . .
H18B H 0.4487 -0.0822 1.0243 0.029 Uiso 1 1 calc R . .
H18C H 0.5190 -0.1084 0.9394 0.029 Uiso 1 1 calc R . .
C19 C 0.27291(13) 0.00137(9) 0.94169(10) 0.0148(3) Uani 1 1 d . . .
C20 C 0.21482(13) -0.03140(9) 1.01355(10) 0.0178(3) Uani 1 1 d . . .
H20 H 0.2276 -0.0840 1.0297 0.021 Uiso 1 1 calc R . .
C21 C 0.13967(14) 0.01350(10) 1.05983(10) 0.0200(3) Uani 1 1 d . . .
F2 F 0.08473(9) -0.01893(6) 1.12973(7) 0.0287(2) Uani 1 1 d . . .
C22 C 0.11977(14) 0.09056(10) 1.04107(11) 0.0207(3) Uani 1 1 d . . .
H22 H 0.0693 0.1205 1.0758 0.025 Uiso 1 1 calc R . .
C23 C 0.17549(14) 0.12316(9) 0.97012(10) 0.0182(3) Uani 1 1 d . . .
H23 H 0.1626 0.1762 0.9560 0.022 Uiso 1 1 calc R . .
C24 C 0.25080(13) 0.07942(9) 0.91855(10) 0.0147(3) Uani 1 1 d . . .
O2 O 0.30203(9) 0.11501(6) 0.85108(7) 0.0156(2) Uani 1 1 d . . .
O3 O 0.20859(11) 0.31570(7) 0.36249(8) 0.0273(3) Uani 1 1 d . . .
O4 O 0.16359(12) 0.18396(7) 0.31359(8) 0.0286(3) Uani 1 1 d . . .
O5 O 0.17837(11) 0.21769(8) 0.47703(8) 0.0299(3) Uani 1 1 d . . .
S2 S 0.21242(3) 0.23512(2) 0.38669(3) 0.01721(8) Uani 1 1 d . . .
C25 C 0.37522(15) 0.21285(10) 0.40294(12) 0.0242(3) Uani 1 1 d . . .
F3 F 0.43486(9) 0.25519(7) 0.47099(8) 0.0377(3) Uani 1 1 d . . .
F4 F 0.39365(10) 0.13890(7) 0.42578(8) 0.0390(3) Uani 1 1 d . . .
F5 F 0.42850(11) 0.22547(8) 0.32690(8) 0.0443(3) 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
Mn O2 1.8594(10) . ?
Mn O1 1.8697(10) . ?
Mn N1 2.1192(12) . ?
Mn N4 2.1551(12) . ?
Mn N2 2.2162(13) . ?
Mn N3 2.2328(13) . ?
O1 C1 1.3328(17) . ?
C1 C2 1.409(2) . ?
C1 C6 1.416(2) . ?
C2 C3 1.382(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 F1 1.3612(17) . ?
C4 C5 1.371(2) . ?
C5 C6 1.407(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.481(2) . ?
C7 N1 1.2907(19) . ?
C7 C8 1.514(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 C9 1.4777(19) . ?
C9 C10 1.533(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.523(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.476(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N2 C12 1.474(2) . ?
N2 H1N2 0.865(19) . ?
C12 C13 1.515(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.479(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N3 C14 1.481(2) . ?
N3 H1N3 0.824(19) . ?
C14 C15 1.523(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.529(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.4778(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N4 C17 1.2932(19) . ?
C17 C19 1.480(2) . ?
C17 C18 1.513(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.410(2) . ?
C19 C24 1.410(2) . ?
C20 C21 1.371(2) . ?
C20 H20 0.9500 . ?
C21 F2 1.3663(17) . ?
C21 C22 1.378(2) . ?
C22 C23 1.384(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(2) . ?
C23 H23 0.9500 . ?
C24 O2 1.3412(17) . ?
O3 S2 1.4423(12) . ?
O4 S2 1.4381(12) . ?
O5 S2 1.4423(12) . ?
S2 C25 1.8177(17) . ?
C25 F5 1.3320(19) . ?
C25 F4 1.336(2) . ?
C25 F3 1.338(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn O1 176.59(5) . . ?
O2 Mn N1 95.09(5) . . ?
O1 Mn N1 86.11(5) . . ?
O2 Mn N4 86.31(5) . . ?
O1 Mn N4 96.35(5) . . ?
N1 Mn N4 108.23(5) . . ?
O2 Mn N2 86.80(5) . . ?
O1 Mn N2 90.07(5) . . ?
N1 Mn N2 87.74(5) . . ?
N4 Mn N2 163.11(5) . . ?
O2 Mn N3 91.31(5) . . ?
O1 Mn N3 86.82(5) . . ?
N1 Mn N3 165.66(5) . . ?
N4 Mn N3 84.95(5) . . ?
N2 Mn N3 79.80(5) . . ?
C1 O1 Mn 121.07(9) . . ?
O1 C1 C2 117.48(12) . . ?
O1 C1 C6 123.76(13) . . ?
C2 C1 C6 118.73(13) . . ?
C3 C2 C1 121.52(14) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 118.23(14) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
F1 C4 C5 118.99(13) . . ?
F1 C4 C3 118.53(14) . . ?
C5 C4 C3 122.46(14) . . ?
C4 C5 C6 119.82(14) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 118.92(13) . . ?
C5 C6 C7 119.82(13) . . ?
C1 C6 C7 120.88(13) . . ?
N1 C7 C6 120.08(13) . . ?
N1 C7 C8 122.77(13) . . ?
C6 C7 C8 117.00(13) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 N1 C9 120.35(12) . . ?
C7 N1 Mn 123.56(10) . . ?
C9 N1 Mn 115.47(9) . . ?
N1 C9 C10 110.18(12) . . ?
N1 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 114.52(13) . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C10 111.26(13) . . ?
N2 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 N2 C11 112.32(12) . . ?
C12 N2 Mn 107.13(9) . . ?
C11 N2 Mn 116.00(9) . . ?
C12 N2 H1N2 107.4(12) . . ?
C11 N2 H1N2 107.5(12) . . ?
Mn N2 H1N2 105.9(12) . . ?
N2 C12 C13 109.05(12) . . ?
N2 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
N2 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13 C12 109.16(12) . . ?
N3 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
N3 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C13 N3 C14 111.08(12) . . ?
C13 N3 Mn 106.78(9) . . ?
C14 N3 Mn 117.55(10) . . ?
C13 N3 H1N3 107.2(13) . . ?
C14 N3 H1N3 105.7(12) . . ?
Mn N3 H1N3 108.1(12) . . ?
N3 C14 C15 112.63(12) . . ?
N3 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 114.90(13) . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N4 C16 C15 111.81(12) . . ?
N4 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
N4 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C17 N4 C16 119.91(12) . . ?
C17 N4 Mn 123.53(10) . . ?
C16 N4 Mn 114.81(9) . . ?
N4 C17 C19 119.82(13) . . ?
N4 C17 C18 124.06(14) . . ?
C19 C17 C18 116.04(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.95(14) . . ?
C20 C19 C17 119.68(13) . . ?
C24 C19 C17 121.10(13) . . ?
C21 C20 C19 119.32(14) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
F2 C21 C20 118.64(14) . . ?
F2 C21 C22 118.28(14) . . ?
C20 C21 C22 123.05(14) . . ?
C21 C22 C23 118.09(15) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C22 C23 C24 121.35(15) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
O2 C24 C23 117.98(13) . . ?
O2 C24 C19 122.81(13) . . ?
C23 C24 C19 119.16(13) . . ?
C24 O2 Mn 121.76(9) . . ?
O4 S2 O5 115.41(8) . . ?
O4 S2 O3 114.95(7) . . ?
O5 S2 O3 115.02(8) . . ?
O4 S2 C25 103.70(8) . . ?
O5 S2 C25 101.45(7) . . ?
O3 S2 C25 103.71(8) . . ?
F5 C25 F4 107.22(14) . . ?
F5 C25 F3 107.38(14) . . ?
F4 C25 F3 107.38(14) . . ?
F5 C25 S2 112.54(12) . . ?
F4 C25 S2 110.71(12) . . ?
F3 C25 S2 111.36(12) . . ?

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 Mn O1 C1 -50.00(10) . . . . ?
N4 Mn O1 C1 57.93(10) . . . . ?
N2 Mn O1 C1 -137.73(10) . . . . ?
N3 Mn O1 C1 142.49(10) . . . . ?
Mn O1 C1 C2 -143.50(11) . . . . ?
Mn O1 C1 C6 38.25(18) . . . . ?
O1 C1 C2 C3 176.77(13) . . . . ?
C6 C1 C2 C3 -4.9(2) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 F1 -177.91(13) . . . . ?
C2 C3 C4 C5 3.6(2) . . . . ?
F1 C4 C5 C6 178.97(13) . . . . ?
C3 C4 C5 C6 -2.6(2) . . . . ?
C4 C5 C6 C1 -2.3(2) . . . . ?
C4 C5 C6 C7 170.79(13) . . . . ?
O1 C1 C6 C5 -175.92(13) . . . . ?
C2 C1 C6 C5 5.9(2) . . . . ?
O1 C1 C6 C7 11.1(2) . . . . ?
C2 C1 C6 C7 -167.14(13) . . . . ?
C5 C6 C7 N1 158.42(14) . . . . ?
C1 C6 C7 N1 -28.7(2) . . . . ?
C5 C6 C7 C8 -25.84(19) . . . . ?
C1 C6 C7 C8 147.08(14) . . . . ?
C6 C7 N1 C9 169.57(12) . . . . ?
C8 C7 N1 C9 -5.9(2) . . . . ?
C6 C7 N1 Mn -1.06(19) . . . . ?
C8 C7 N1 Mn -176.55(10) . . . . ?
O2 Mn N1 C7 -150.22(12) . . . . ?
O1 Mn N1 C7 32.98(12) . . . . ?
N4 Mn N1 C7 -62.43(12) . . . . ?
N2 Mn N1 C7 123.20(12) . . . . ?
N3 Mn N1 C7 93.6(2) . . . . ?
O2 Mn N1 C9 38.74(10) . . . . ?
O1 Mn N1 C9 -138.07(10) . . . . ?
N4 Mn N1 C9 126.52(10) . . . . ?
N2 Mn N1 C9 -47.84(10) . . . . ?
N3 Mn N1 C9 -77.4(2) . . . . ?
C7 N1 C9 C10 -104.31(15) . . . . ?
Mn N1 C9 C10 67.04(13) . . . . ?
N1 C9 C10 C11 -74.49(16) . . . . ?
C9 C10 C11 N2 70.81(16) . . . . ?
C10 C11 N2 C12 176.93(12) . . . . ?
C10 C11 N2 Mn -59.40(14) . . . . ?
O2 Mn N2 C12 75.71(9) . . . . ?
O1 Mn N2 C12 -102.96(9) . . . . ?
N1 Mn N2 C12 170.94(10) . . . . ?
N4 Mn N2 C12 9.7(2) . . . . ?
N3 Mn N2 C12 -16.20(9) . . . . ?
O2 Mn N2 C11 -50.62(11) . . . . ?
O1 Mn N2 C11 130.71(11) . . . . ?
N1 Mn N2 C11 44.61(11) . . . . ?
N4 Mn N2 C11 -116.68(17) . . . . ?
N3 Mn N2 C11 -142.53(11) . . . . ?
C11 N2 C12 C13 173.01(12) . . . . ?
Mn N2 C12 C13 44.51(13) . . . . ?
N2 C12 C13 N3 -60.69(16) . . . . ?
C12 C13 N3 C14 172.27(12) . . . . ?
C12 C13 N3 Mn 42.93(13) . . . . ?
O2 Mn N3 C13 -101.03(10) . . . . ?
O1 Mn N3 C13 76.12(10) . . . . ?
N1 Mn N3 C13 15.6(2) . . . . ?
N4 Mn N3 C13 172.79(10) . . . . ?
N2 Mn N3 C13 -14.52(9) . . . . ?
O2 Mn N3 C14 133.45(11) . . . . ?
O1 Mn N3 C14 -49.40(11) . . . . ?
N1 Mn N3 C14 -109.9(2) . . . . ?
N4 Mn N3 C14 47.27(11) . . . . ?
N2 Mn N3 C14 -140.04(11) . . . . ?
C13 N3 C14 C15 177.58(12) . . . . ?
Mn N3 C14 C15 -59.05(15) . . . . ?
N3 C14 C15 C16 64.69(17) . . . . ?
C14 C15 C16 N4 -70.93(16) . . . . ?
C15 C16 N4 C17 -95.50(16) . . . . ?
C15 C16 N4 Mn 69.93(13) . . . . ?
O2 Mn N4 C17 21.93(11) . . . . ?
O1 Mn N4 C17 -160.21(11) . . . . ?
N1 Mn N4 C17 -72.23(12) . . . . ?
N2 Mn N4 C17 88.1(2) . . . . ?
N3 Mn N4 C17 113.57(12) . . . . ?
O2 Mn N4 C16 -142.91(10) . . . . ?
O1 Mn N4 C16 34.96(10) . . . . ?
N1 Mn N4 C16 122.94(9) . . . . ?
N2 Mn N4 C16 -76.78(19) . . . . ?
N3 Mn N4 C16 -51.26(10) . . . . ?
C16 N4 C17 C19 176.57(12) . . . . ?
Mn N4 C17 C19 12.47(18) . . . . ?
C16 N4 C17 C18 0.0(2) . . . . ?
Mn N4 C17 C18 -164.11(11) . . . . ?
N4 C17 C19 C20 151.98(14) . . . . ?
C18 C17 C19 C20 -31.17(19) . . . . ?
N4 C17 C19 C24 -34.0(2) . . . . ?
C18 C17 C19 C24 142.82(14) . . . . ?
C24 C19 C20 C21 -0.8(2) . . . . ?
C17 C19 C20 C21 173.32(13) . . . . ?
C19 C20 C21 F2 -179.54(13) . . . . ?
C19 C20 C21 C22 -1.6(2) . . . . ?
F2 C21 C22 C23 -179.92(13) . . . . ?
C20 C21 C22 C23 2.1(2) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C22 C23 C24 O2 -179.76(13) . . . . ?
C22 C23 C24 C19 -2.0(2) . . . . ?
C20 C19 C24 O2 -179.85(13) . . . . ?
C17 C19 C24 O2 6.1(2) . . . . ?
C20 C19 C24 C23 2.5(2) . . . . ?
C17 C19 C24 C23 -171.51(13) . . . . ?
C23 C24 O2 Mn -137.98(11) . . . . ?
C19 C24 O2 Mn 44.37(17) . . . . ?
N1 Mn O2 C24 58.89(11) . . . . ?
N4 Mn O2 C24 -49.10(11) . . . . ?
N2 Mn O2 C24 146.33(11) . . . . ?
N3 Mn O2 C24 -133.96(11) . . . . ?
O4 S2 C25 F5 60.56(14) . . . . ?
O5 S2 C25 F5 -179.44(13) . . . . ?
O3 S2 C25 F5 -59.86(14) . . . . ?
O4 S2 C25 F4 -59.41(13) . . . . ?
O5 S2 C25 F4 60.59(13) . . . . ?
O3 S2 C25 F4 -179.83(11) . . . . ?
O4 S2 C25 F3 -178.81(11) . . . . ?
O5 S2 C25 F3 -58.81(13) . . . . ?
O3 S2 C25 F3 60.77(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H1N2 O5 0.865(19) 2.274(19) 3.0493(17) 149.1(16) .

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.058
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_mor885(2)
_database_code_depnum_ccdc_archive 'CCDC 1417931'
_audit_update_record             
;
2015-08-10 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H30 F2 Mn N4 O2, F6 P'
_chemical_formula_sum            'C24 H30 F8 Mn N4 O2 P'
_chemical_formula_weight         644.43

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   10.5191(1)
_cell_length_b                   17.2551(2)
_cell_length_c                   14.5888(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3305(9)
_cell_angle_gamma                90.00
_cell_volume                     2636.53(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    40411
_cell_measurement_theta_min      3.7460
_cell_measurement_theta_max      32.6940

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3763
_exptl_crystal_size_mid          0.3125
_exptl_crystal_size_min          0.2438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 The hydrogen atoms attached to nitrogen were located in the difference fourier
 map and allowed to refine freely. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            82385
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         32.99
_reflns_number_total             9396
_reflns_number_gt                8612
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0427P)²+1.7721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9396
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.310351(15) 0.067803(9) 0.735619(11) 0.01170(4) Uani 1 1 d . . .
O1 O 0.32925(7) 0.02518(5) 0.62024(5) 0.01482(14) Uani 1 1 d . . .
C1 C 0.26972(10) -0.04033(6) 0.59346(7) 0.01334(17) Uani 1 1 d . . .
C2 C 0.33605(11) -0.09338(7) 0.54221(8) 0.01619(18) Uani 1 1 d . . .
H2 H 0.4189 -0.0804 0.5261 0.019 Uiso 1 1 calc R . .
C3 C 0.28313(11) -0.16399(7) 0.51482(8) 0.01772(19) Uani 1 1 d . . .
H3 H 0.3286 -0.1994 0.4802 0.021 Uiso 1 1 calc R . .
C4 C 0.16201(11) -0.18199(6) 0.53914(8) 0.01717(19) Uani 1 1 d . . .
F1 F 0.11136(7) -0.25221(4) 0.51476(6) 0.02329(15) Uani 1 1 d . . .
C5 C 0.09128(10) -0.13085(6) 0.58549(8) 0.01629(19) Uani 1 1 d . . .
H5 H 0.0076 -0.1444 0.5992 0.020 Uiso 1 1 calc R . .
C6 C 0.14327(10) -0.05821(6) 0.61272(7) 0.01352(17) Uani 1 1 d . . .
C7 C 0.06142(10) 0.00099(6) 0.65089(7) 0.01406(17) Uani 1 1 d . . .
C8 C -0.08050(10) -0.00445(7) 0.62361(9) 0.0197(2) Uani 1 1 d . . .
H8A H -0.1245 -0.0189 0.6774 0.029 Uiso 1 1 calc R . .
H8B H -0.0967 -0.0438 0.5755 0.029 Uiso 1 1 calc R . .
H8C H -0.1123 0.0458 0.6002 0.029 Uiso 1 1 calc R . .
N1 N 0.11224(9) 0.05631(5) 0.70192(6) 0.01437(16) Uani 1 1 d . . .
C9 C 0.03342(11) 0.12152(7) 0.72963(8) 0.01758(19) Uani 1 1 d . . .
H9A H 0.0539 0.1322 0.7960 0.021 Uiso 1 1 calc R . .
H9B H -0.0580 0.1073 0.7196 0.021 Uiso 1 1 calc R . .
C10 C 0.05784(12) 0.19452(7) 0.67397(9) 0.0218(2) Uani 1 1 d . . .
H10A H 0.0544 0.1804 0.6080 0.026 Uiso 1 1 calc R . .
H10B H -0.0117 0.2321 0.6811 0.026 Uiso 1 1 calc R . .
C11 C 0.18498(13) 0.23379(7) 0.70172(9) 0.0218(2) Uani 1 1 d . . .
H11A H 0.1865 0.2850 0.6713 0.026 Uiso 1 1 calc R . .
H11B H 0.1937 0.2424 0.7691 0.026 Uiso 1 1 calc R . .
N2 N 0.29393(10) 0.18722(6) 0.67629(7) 0.01755(17) Uani 1 1 d . . .
H1N2 H 0.2853(16) 0.1804(10) 0.6176(12) 0.021(4) Uiso 1 1 d . . .
C12 C 0.41670(12) 0.22654(7) 0.70167(9) 0.0213(2) Uani 1 1 d . . .
H12A H 0.4232 0.2413 0.7675 0.026 Uiso 1 1 calc R . .
H12B H 0.4225 0.2742 0.6645 0.026 Uiso 1 1 calc R . .
C13 C 0.52381(12) 0.17161(7) 0.68392(8) 0.0213(2) Uani 1 1 d . . .
H13A H 0.5168 0.1567 0.6181 0.026 Uiso 1 1 calc R . .
H13B H 0.6072 0.1975 0.6988 0.026 Uiso 1 1 calc R . .
N3 N 0.51575(9) 0.10165(6) 0.74182(7) 0.01734(17) Uani 1 1 d . . .
H1N3 H 0.5345(18) 0.1154(11) 0.7973(13) 0.026(4) Uiso 1 1 d . . .
C14 C 0.60734(11) 0.04163(8) 0.71783(9) 0.0223(2) Uani 1 1 d . . .
H14A H 0.6942 0.0642 0.7227 0.027 Uiso 1 1 calc R . .
H14B H 0.5859 0.0257 0.6530 0.027 Uiso 1 1 calc R . .
C15 C 0.60765(11) -0.02967(8) 0.77903(9) 0.0219(2) Uani 1 1 d . . .
H15A H 0.6282 -0.0133 0.8437 0.026 Uiso 1 1 calc R . .
H15B H 0.6767 -0.0647 0.7629 0.026 Uiso 1 1 calc R . .
C16 C 0.48260(11) -0.07530(7) 0.77259(8) 0.01754(19) Uani 1 1 d . . .
H16A H 0.4547 -0.0860 0.7071 0.021 Uiso 1 1 calc R . .
H16B H 0.4967 -0.1256 0.8046 0.021 Uiso 1 1 calc R . .
N4 N 0.38146(9) -0.03197(5) 0.81424(6) 0.01427(16) Uani 1 1 d . . .
C17 C 0.36189(10) -0.04374(6) 0.89955(7) 0.01474(18) Uani 1 1 d . . .
C18 C 0.43602(12) -0.10151(7) 0.96153(8) 0.0208(2) Uani 1 1 d . . .
H18A H 0.5171 -0.1134 0.9365 0.031 Uiso 1 1 calc R . .
H18B H 0.3860 -0.1492 0.9649 0.031 Uiso 1 1 calc R . .
H18C H 0.4530 -0.0794 1.0233 0.031 Uiso 1 1 calc R . .
C19 C 0.26637(10) 0.00322(6) 0.94303(7) 0.01440(18) Uani 1 1 d . . .
C20 C 0.20663(11) -0.02751(7) 1.01758(8) 0.0182(2) Uani 1 1 d . . .
H20 H 0.2208 -0.0799 1.0358 0.022 Uiso 1 1 calc R . .
C21 C 0.12769(11) 0.01899(8) 1.06367(8) 0.0199(2) Uani 1 1 d . . .
F2 F 0.07254(8) -0.01106(6) 1.13646(5) 0.02908(18) Uani 1 1 d . . .
C22 C 0.10307(11) 0.09548(8) 1.03992(8) 0.0205(2) Uani 1 1 d . . .
H22 H 0.0486 0.1263 1.0734 0.025 Uiso 1 1 calc R . .
C23 C 0.15982(11) 0.12578(7) 0.96614(8) 0.0182(2) Uani 1 1 d . . .
H23 H 0.1432 0.1781 0.9485 0.022 Uiso 1 1 calc R . .
C24 C 0.24171(10) 0.08096(6) 0.91663(7) 0.01404(17) Uani 1 1 d . . .
O2 O 0.29646(8) 0.11552(5) 0.84843(5) 0.01530(14) Uani 1 1 d . . .
P P 0.79464(3) 0.27504(2) 0.89665(2) 0.02422(7) Uani 1 1 d . . .
F3A F 0.70080(14) 0.31661(6) 0.81816(8) 0.0365(3) Uani 0.868(2) 1 d P A 1
F4A F 0.88558(15) 0.23563(9) 0.97748(9) 0.0463(4) Uani 0.868(2) 1 d P A 1
F5A F 0.68898(11) 0.28563(10) 0.96752(8) 0.0517(4) Uani 0.868(2) 1 d P A 1
F6A F 0.7409(2) 0.19310(7) 0.86575(10) 0.0581(5) Uani 0.868(2) 1 d P A 1
F7A F 0.90312(19) 0.26935(11) 0.82948(15) 0.0694(6) Uani 0.868(2) 1 d P A 1
F8A F 0.84818(14) 0.35893(8) 0.92958(12) 0.0579(4) Uani 0.868(2) 1 d P A 1
F3B F 0.7568(10) 0.3061(6) 0.7988(7) 0.044(2) Uiso 0.132(2) 1 d P A 2
F4B F 0.8293(9) 0.2206(5) 0.9880(6) 0.0338(18) Uiso 0.132(2) 1 d P A 2
F5B F 0.7599(12) 0.3384(7) 0.9512(8) 0.066(3) Uiso 0.132(2) 1 d P A 2
F6B F 0.6462(10) 0.2382(6) 0.8995(7) 0.057(3) Uiso 0.132(2) 1 d P A 2
F7B F 0.8046(13) 0.1906(8) 0.8338(9) 0.064(3) Uiso 0.132(2) 1 d P A 2
F8B F 0.9376(16) 0.2777(10) 0.8825(13) 0.087(5) Uiso 0.132(2) 1 d P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.8581(8) . ?
Mn1 O1 1.8644(8) . ?
Mn1 N1 2.1056(9) . ?
Mn1 N4 2.1633(9) . ?
Mn1 N3 2.2319(10) . ?
Mn1 N2 2.2354(10) . ?
O1 C1 1.3331(13) . ?
C1 C2 1.4074(15) . ?
C1 C6 1.4187(14) . ?
C2 C3 1.3831(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.3891(16) . ?
C3 H3 0.9500 . ?
C4 F1 1.3577(13) . ?
C4 C5 1.3721(16) . ?
C5 C6 1.4099(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.4779(15) . ?
C7 N1 1.2950(14) . ?
C7 C8 1.5117(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 C9 1.4762(14) . ?
C9 C10 1.5332(17) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5202(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.4751(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N2 C12 1.4753(16) . ?
N2 H1N2 0.861(18) . ?
C12 C13 1.5130(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.4803(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N3 C14 1.4784(16) . ?
N3 H1N3 0.849(19) . ?
C14 C15 1.5200(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5284(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.4766(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N4 C17 1.2962(14) . ?
C17 C19 1.4789(15) . ?
C17 C18 1.5126(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4092(15) . ?
C19 C24 1.4130(15) . ?
C20 C21 1.3745(17) . ?
C20 H20 0.9500 . ?
C21 F2 1.3593(13) . ?
C21 C22 1.3828(18) . ?
C22 C23 1.3811(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.4063(15) . ?
C23 H23 0.9500 . ?
C24 O2 1.3355(13) . ?
P F5B 1.421(12) . ?
P F8B 1.537(17) . ?
P F3B 1.541(10) . ?
P F6A 1.5732(12) . ?
P F7A 1.5747(13) . ?
P F5A 1.5973(11) . ?
P F4A 1.5996(12) . ?
P F3A 1.6093(12) . ?
P F8A 1.6103(13) . ?
P F4B 1.644(8) . ?
P F6B 1.690(11) . ?
P F7B 1.730(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 176.60(4) . . ?
O2 Mn1 N1 95.22(4) . . ?
O1 Mn1 N1 86.46(4) . . ?
O2 Mn1 N4 86.26(4) . . ?
O1 Mn1 N4 95.98(4) . . ?
N1 Mn1 N4 109.56(4) . . ?
O2 Mn1 N3 90.21(4) . . ?
O1 Mn1 N3 87.47(4) . . ?
N1 Mn1 N3 165.35(4) . . ?
N4 Mn1 N3 84.32(4) . . ?
O2 Mn1 N2 85.69(4) . . ?
O1 Mn1 N2 91.43(4) . . ?
N1 Mn1 N2 87.55(4) . . ?
N4 Mn1 N2 161.69(4) . . ?
N3 Mn1 N2 79.29(4) . . ?
C1 O1 Mn1 120.83(7) . . ?
O1 C1 C2 117.68(9) . . ?
O1 C1 C6 123.36(9) . . ?
C2 C1 C6 118.95(10) . . ?
C3 C2 C1 121.35(10) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 118.51(10) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
F1 C4 C5 119.04(10) . . ?
F1 C4 C3 118.65(10) . . ?
C5 C4 C3 122.30(10) . . ?
C4 C5 C6 119.78(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 118.94(10) . . ?
C5 C6 C7 119.76(9) . . ?
C1 C6 C7 120.93(9) . . ?
N1 C7 C6 120.15(9) . . ?
N1 C7 C8 122.82(10) . . ?
C6 C7 C8 116.97(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 N1 C9 120.46(9) . . ?
C7 N1 Mn1 123.39(7) . . ?
C9 N1 Mn1 115.66(7) . . ?
N1 C9 C10 110.80(9) . . ?
N1 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 114.31(10) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C10 112.02(10) . . ?
N2 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 N2 C12 111.64(10) . . ?
C11 N2 Mn1 116.02(7) . . ?
C12 N2 Mn1 107.00(7) . . ?
C11 N2 H1N2 108.2(12) . . ?
C12 N2 H1N2 108.7(12) . . ?
Mn1 N2 H1N2 104.8(12) . . ?
N2 C12 C13 108.51(9) . . ?
N2 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
N2 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N3 C13 C12 109.27(9) . . ?
N3 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
N3 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C14 N3 C13 111.28(9) . . ?
C14 N3 Mn1 117.18(7) . . ?
C13 N3 Mn1 107.27(7) . . ?
C14 N3 H1N3 108.8(13) . . ?
C13 N3 H1N3 107.2(13) . . ?
Mn1 N3 H1N3 104.5(13) . . ?
N3 C14 C15 113.19(10) . . ?
N3 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N3 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 115.21(10) . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N4 C16 C15 111.27(9) . . ?
N4 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
N4 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C17 N4 C16 120.04(9) . . ?
C17 N4 Mn1 123.77(7) . . ?
C16 N4 Mn1 114.30(7) . . ?
N4 C17 C19 120.05(10) . . ?
N4 C17 C18 123.93(10) . . ?
C19 C17 C18 115.97(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.94(10) . . ?
C20 C19 C17 119.62(10) . . ?
C24 C19 C17 121.21(9) . . ?
C21 C20 C19 119.40(11) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
F2 C21 C20 118.72(11) . . ?
F2 C21 C22 118.45(11) . . ?
C20 C21 C22 122.83(11) . . ?
C23 C22 C21 118.18(11) . . ?
C23 C22 H22 120.9 . . ?
C21 C22 H22 120.9 . . ?
C22 C23 C24 121.45(11) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
O2 C24 C23 117.66(10) . . ?
O2 C24 C19 123.09(10) . . ?
C23 C24 C19 119.20(10) . . ?
C24 O2 Mn1 122.47(7) . . ?
F5B P F8B 111.0(8) . . ?
F5B P F3B 101.2(6) . . ?
F8B P F3B 92.1(7) . . ?
F6A P F7A 91.59(11) . . ?
F6A P F5A 92.00(11) . . ?
F7A P F5A 176.36(11) . . ?
F6A P F4A 90.21(8) . . ?
F7A P F4A 90.80(10) . . ?
F5A P F4A 88.61(8) . . ?
F6A P F3A 90.93(7) . . ?
F7A P F3A 90.98(10) . . ?
F5A P F3A 89.54(7) . . ?
F4A P F3A 177.86(7) . . ?
F6A P F8A 179.08(11) . . ?
F7A P F8A 89.32(10) . . ?
F5A P F8A 87.09(9) . . ?
F4A P F8A 89.63(9) . . ?
F3A P F8A 89.20(7) . . ?
F5B P F4B 92.0(6) . . ?
F8B P F4B 88.8(7) . . ?
F3B P F4B 165.5(5) . . ?
F5B P F6B 89.4(6) . . ?
F8B P F6B 158.8(7) . . ?
F3B P F6B 89.6(5) . . ?
F4B P F6B 84.3(5) . . ?
F5B P F7B 167.7(7) . . ?
F8B P F7B 81.2(8) . . ?
F3B P F7B 79.9(6) . . ?
F4B P F7B 85.9(5) . . ?
F6B P F7B 78.3(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 Mn1 O1 C1 -50.56(8) . . . . ?
N4 Mn1 O1 C1 58.76(8) . . . . ?
N3 Mn1 O1 C1 142.78(8) . . . . ?
N2 Mn1 O1 C1 -138.01(8) . . . . ?
Mn1 O1 C1 C2 -141.84(8) . . . . ?
Mn1 O1 C1 C6 39.25(13) . . . . ?
O1 C1 C2 C3 177.46(10) . . . . ?
C6 C1 C2 C3 -3.57(16) . . . . ?
C1 C2 C3 C4 -0.09(17) . . . . ?
C2 C3 C4 F1 -178.04(10) . . . . ?
C2 C3 C4 C5 3.04(17) . . . . ?
F1 C4 C5 C6 178.91(10) . . . . ?
C3 C4 C5 C6 -2.18(17) . . . . ?
C4 C5 C6 C1 -1.60(16) . . . . ?
C4 C5 C6 C7 171.50(10) . . . . ?
O1 C1 C6 C5 -176.72(10) . . . . ?
C2 C1 C6 C5 4.37(15) . . . . ?
O1 C1 C6 C7 10.26(16) . . . . ?
C2 C1 C6 C7 -168.65(10) . . . . ?
C5 C6 C7 N1 158.11(10) . . . . ?
C1 C6 C7 N1 -28.93(15) . . . . ?
C5 C6 C7 C8 -24.82(14) . . . . ?
C1 C6 C7 C8 148.14(10) . . . . ?
C6 C7 N1 C9 171.48(9) . . . . ?
C8 C7 N1 C9 -5.42(16) . . . . ?
C6 C7 N1 Mn1 -0.18(14) . . . . ?
C8 C7 N1 Mn1 -177.08(8) . . . . ?
O2 Mn1 N1 C7 -150.47(9) . . . . ?
O1 Mn1 N1 C7 32.50(9) . . . . ?
N4 Mn1 N1 C7 -62.60(9) . . . . ?
N3 Mn1 N1 C7 98.18(16) . . . . ?
N2 Mn1 N1 C7 124.08(9) . . . . ?
O2 Mn1 N1 C9 37.50(8) . . . . ?
O1 Mn1 N1 C9 -139.53(8) . . . . ?
N4 Mn1 N1 C9 125.38(7) . . . . ?
N3 Mn1 N1 C9 -73.85(17) . . . . ?
N2 Mn1 N1 C9 -47.95(8) . . . . ?
C7 N1 C9 C10 -104.48(12) . . . . ?
Mn1 N1 C9 C10 67.80(11) . . . . ?
N1 C9 C10 C11 -73.91(13) . . . . ?
C9 C10 C11 N2 69.46(13) . . . . ?
C10 C11 N2 C12 178.77(10) . . . . ?
C10 C11 N2 Mn1 -58.29(12) . . . . ?
O2 Mn1 N2 C11 -51.48(8) . . . . ?
O1 Mn1 N2 C11 130.34(8) . . . . ?
N1 Mn1 N2 C11 43.95(8) . . . . ?
N4 Mn1 N2 C11 -115.64(12) . . . . ?
N3 Mn1 N2 C11 -142.51(9) . . . . ?
O2 Mn1 N2 C12 73.86(7) . . . . ?
O1 Mn1 N2 C12 -104.32(7) . . . . ?
N1 Mn1 N2 C12 169.29(8) . . . . ?
N4 Mn1 N2 C12 9.70(16) . . . . ?
N3 Mn1 N2 C12 -17.17(7) . . . . ?
C11 N2 C12 C13 173.41(10) . . . . ?
Mn1 N2 C12 C13 45.47(10) . . . . ?
N2 C12 C13 N3 -61.16(12) . . . . ?
C12 C13 N3 C14 172.25(10) . . . . ?
C12 C13 N3 Mn1 42.87(10) . . . . ?
O2 Mn1 N3 C14 134.63(9) . . . . ?
O1 Mn1 N3 C14 -47.85(9) . . . . ?
N1 Mn1 N3 C14 -113.42(15) . . . . ?
N4 Mn1 N3 C14 48.42(9) . . . . ?
N2 Mn1 N3 C14 -139.79(9) . . . . ?
O2 Mn1 N3 C13 -99.43(7) . . . . ?
O1 Mn1 N3 C13 78.09(7) . . . . ?
N1 Mn1 N3 C13 12.52(19) . . . . ?
N4 Mn1 N3 C13 174.35(7) . . . . ?
N2 Mn1 N3 C13 -13.85(7) . . . . ?
C13 N3 C14 C15 176.87(10) . . . . ?
Mn1 N3 C14 C15 -59.20(12) . . . . ?
N3 C14 C15 C16 63.70(14) . . . . ?
C14 C15 C16 N4 -70.25(13) . . . . ?
C15 C16 N4 C17 -93.74(12) . . . . ?
C15 C16 N4 Mn1 71.22(10) . . . . ?
O2 Mn1 N4 C17 20.43(9) . . . . ?
O1 Mn1 N4 C17 -162.14(9) . . . . ?
N1 Mn1 N4 C17 -73.78(9) . . . . ?
N3 Mn1 N4 C17 111.02(9) . . . . ?
N2 Mn1 N4 C17 84.51(14) . . . . ?
O2 Mn1 N4 C16 -143.89(7) . . . . ?
O1 Mn1 N4 C16 33.53(7) . . . . ?
N1 Mn1 N4 C16 121.89(7) . . . . ?
N3 Mn1 N4 C16 -53.31(7) . . . . ?
N2 Mn1 N4 C16 -79.81(14) . . . . ?
C16 N4 C17 C19 176.04(9) . . . . ?
Mn1 N4 C17 C19 12.56(14) . . . . ?
C16 N4 C17 C18 -1.06(16) . . . . ?
Mn1 N4 C17 C18 -164.53(8) . . . . ?
N4 C17 C19 C20 153.68(10) . . . . ?
C18 C17 C19 C20 -29.00(14) . . . . ?
N4 C17 C19 C24 -31.91(15) . . . . ?
C18 C17 C19 C24 145.41(10) . . . . ?
C24 C19 C20 C21 -1.03(16) . . . . ?
C17 C19 C20 C21 173.50(10) . . . . ?
C19 C20 C21 F2 -178.85(10) . . . . ?
C19 C20 C21 C22 0.33(17) . . . . ?
F2 C21 C22 C23 179.73(10) . . . . ?
C20 C21 C22 C23 0.55(18) . . . . ?
C21 C22 C23 C24 -0.71(18) . . . . ?
C22 C23 C24 O2 -177.52(10) . . . . ?
C22 C23 C24 C19 0.01(17) . . . . ?
C20 C19 C24 O2 178.25(10) . . . . ?
C17 C19 C24 O2 3.81(16) . . . . ?
C20 C19 C24 C23 0.87(15) . . . . ?
C17 C19 C24 C23 -173.57(10) . . . . ?
C23 C24 O2 Mn1 -137.59(9) . . . . ?
C19 C24 O2 Mn1 44.99(13) . . . . ?
N1 Mn1 O2 C24 61.35(9) . . . . ?
N4 Mn1 O2 C24 -47.98(8) . . . . ?
N3 Mn1 O2 C24 -132.27(8) . . . . ?
N2 Mn1 O2 C24 148.48(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.063
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_mor886(3)
_database_code_depnum_ccdc_archive 'CCDC 1417932'
_audit_update_record             
;
2015-08-10 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H30 F2 Mn N4 O2, F6 Sb'
_chemical_formula_sum            'C24 H30 F8 Mn N4 O2 Sb'
_chemical_formula_weight         735.21

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   26.4731(3)
_cell_length_b                   10.7771(1)
_cell_length_c                   19.8816(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.193(1)
_cell_angle_gamma                90.00
_cell_volume                     5357.00(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45202
_cell_measurement_theta_min      3.1550
_cell_measurement_theta_max      32.7860

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.4484
_exptl_crystal_size_mid          0.4408
_exptl_crystal_size_min          0.3554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 The hydrogen atoms attached to nitrogen were located in the difference fourier
 map and allowed to refine freely. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            80553
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         33.04
_reflns_number_total             9597
_reflns_number_gt                8981
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24a (release 19-12-2012 CrysAlis171 .NET) 
(compiled Dec 19 2012,11:08:27) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0198P)²+4.9899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9597
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0473
_refine_ls_wR_factor_gt          0.0462
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.124484(6) 0.356762(15) 0.166548(8) 0.01130(3) Uani 1 1 d . . .
O1 O 0.05144(3) 0.33255(7) 0.14842(4) 0.01441(14) Uani 1 1 d . . .
C1 C 0.02244(4) 0.26144(10) 0.09419(5) 0.01311(17) Uani 1 1 d . . .
C2 C -0.01602(4) 0.18242(11) 0.10607(6) 0.01635(19) Uani 1 1 d . . .
H2A H -0.0201 0.1810 0.1518 0.020 Uiso 1 1 calc R . .
C3 C -0.04808(4) 0.10674(11) 0.05296(6) 0.0182(2) Uani 1 1 d . . .
H3A H -0.0742 0.0542 0.0615 0.022 Uiso 1 1 calc R . .
C4 C -0.04100(4) 0.10984(11) -0.01303(6) 0.0175(2) Uani 1 1 d . . .
F1 F -0.07196(3) 0.03484(7) -0.06540(4) 0.02469(15) Uani 1 1 d . . .
C5 C -0.00437(4) 0.18572(11) -0.02762(6) 0.01660(19) Uani 1 1 d . . .
H5 H -0.0007 0.1849 -0.0736 0.020 Uiso 1 1 calc R . .
C6 C 0.02790(4) 0.26513(10) 0.02592(5) 0.01346(17) Uani 1 1 d . . .
C7 C 0.06270(4) 0.35745(10) 0.00836(6) 0.01433(18) Uani 1 1 d . . .
C8 C 0.04573(5) 0.40500(12) -0.06746(6) 0.0210(2) Uani 1 1 d . . .
H8A H 0.0441 0.4958 -0.0673 0.032 Uiso 1 1 calc R . .
H8B H 0.0104 0.3717 -0.0942 0.032 Uiso 1 1 calc R . .
H8C H 0.0717 0.3783 -0.0900 0.032 Uiso 1 1 calc R . .
N1 N 0.10466(4) 0.39938(8) 0.05740(5) 0.01370(15) Uani 1 1 d . . .
C9 C 0.13518(4) 0.50296(10) 0.04082(6) 0.01644(19) Uani 1 1 d . . .
H9A H 0.1298 0.5036 -0.0109 0.020 Uiso 1 1 calc R . .
H9B H 0.1738 0.4911 0.0666 0.020 Uiso 1 1 calc R . .
C10 C 0.11697(5) 0.62694(10) 0.06242(6) 0.0185(2) Uani 1 1 d . . .
H10A H 0.1301 0.6947 0.0388 0.022 Uiso 1 1 calc R . .
H10B H 0.0774 0.6297 0.0446 0.022 Uiso 1 1 calc R . .
C11 C 0.13614(5) 0.65086(11) 0.14211(7) 0.0204(2) Uani 1 1 d . . .
H11A H 0.1757 0.6458 0.1605 0.025 Uiso 1 1 calc R . .
H11B H 0.1259 0.7361 0.1509 0.025 Uiso 1 1 calc R . .
N2 N 0.11389(4) 0.56198(9) 0.18173(5) 0.01616(17) Uani 1 1 d . . .
H1N2 H 0.0790(6) 0.5718(15) 0.1678(8) 0.019(4) Uiso 1 1 d . . .
C12 C 0.13485(5) 0.58519(11) 0.25919(6) 0.0203(2) Uani 1 1 d . . .
H12A H 0.1223 0.6670 0.2700 0.024 Uiso 1 1 calc R . .
H12B H 0.1744 0.5861 0.2756 0.024 Uiso 1 1 calc R . .
C13 C 0.11550(5) 0.48412(12) 0.29755(6) 0.0203(2) Uani 1 1 d . . .
H13A H 0.1298 0.4985 0.3496 0.024 Uiso 1 1 calc R . .
H13B H 0.0760 0.4858 0.2828 0.024 Uiso 1 1 calc R . .
N3 N 0.13349(4) 0.36169(9) 0.28050(5) 0.01600(17) Uani 1 1 d . . .
H1N3 H 0.1675(7) 0.3557(16) 0.3031(9) 0.025(4) Uiso 1 1 d . . .
C14 C 0.10690(5) 0.25896(11) 0.30490(6) 0.0197(2) Uani 1 1 d . . .
H14A H 0.0680 0.2619 0.2785 0.024 Uiso 1 1 calc R . .
H14B H 0.1119 0.2704 0.3561 0.024 Uiso 1 1 calc R . .
C15 C 0.12838(5) 0.13278(12) 0.29414(6) 0.0206(2) Uani 1 1 d . . .
H15A H 0.1138 0.0702 0.3192 0.025 Uiso 1 1 calc R . .
H15B H 0.1677 0.1336 0.3171 0.025 Uiso 1 1 calc R . .
C16 C 0.11584(4) 0.09064(11) 0.21648(6) 0.0179(2) Uani 1 1 d . . .
H16A H 0.1253 0.0019 0.2155 0.021 Uiso 1 1 calc R . .
H16B H 0.0770 0.0995 0.1909 0.021 Uiso 1 1 calc R . .
N4 N 0.14587(4) 0.16465(8) 0.18003(5) 0.01444(16) Uani 1 1 d . . .
C17 C 0.18345(4) 0.11707(10) 0.16011(5) 0.01436(18) Uani 1 1 d . . .
C18 C 0.19667(5) -0.01973(11) 0.16382(7) 0.0208(2) Uani 1 1 d . . .
H18A H 0.1736 -0.0644 0.1853 0.031 Uiso 1 1 calc R . .
H18B H 0.2342 -0.0320 0.1929 0.031 Uiso 1 1 calc R . .
H18C H 0.1908 -0.0515 0.1157 0.031 Uiso 1 1 calc R . .
C19 C 0.21867(4) 0.19909(10) 0.13499(5) 0.01405(18) Uani 1 1 d . . .
C20 C 0.25013(5) 0.14884(11) 0.09644(6) 0.0183(2) Uani 1 1 d . . .
H20 H 0.2451 0.0652 0.0806 0.022 Uiso 1 1 calc R . .
C21 C 0.28799(5) 0.22092(12) 0.08195(6) 0.0203(2) Uani 1 1 d . . .
F2 F 0.31798(3) 0.16972(8) 0.04519(4) 0.02886(17) Uani 1 1 d . . .
C22 C 0.29772(5) 0.34267(12) 0.10396(7) 0.0216(2) Uani 1 1 d . . .
H22 H 0.3249 0.3896 0.0943 0.026 Uiso 1 1 calc R . .
C23 C 0.26657(4) 0.39401(11) 0.14043(6) 0.0190(2) Uani 1 1 d . . .
H23 H 0.2724 0.4779 0.1557 0.023 Uiso 1 1 calc R . .
C24 C 0.22632(4) 0.32533(10) 0.15560(6) 0.01396(18) Uani 1 1 d . . .
O2 O 0.19773(3) 0.38511(7) 0.18969(4) 0.01494(14) Uani 1 1 d . . .
Sb1 Sb 0.0000 0.832143(10) 0.2500 0.01542(3) Uani 1 2 d S . .
F3 F 0.05719(3) 0.83365(8) 0.33629(4) 0.02781(17) Uani 1 1 d . . .
F4 F 0.04883(3) 0.82852(8) 0.19976(4) 0.02800(16) Uani 1 1 d . . .
F5 F 0.0000 0.65788(10) 0.2500 0.0314(3) Uani 1 2 d S . .
F6 F 0.0000 1.00626(10) 0.2500 0.0275(2) Uani 1 2 d S . .
Sb2 Sb 0.2500 0.2500 0.5000 0.01437(3) Uani 1 2 d S . .
F7 F 0.20252(3) 0.37218(8) 0.44813(4) 0.03032(17) Uani 1 1 d . . .
F8 F 0.25879(3) 0.19635(8) 0.41480(4) 0.02889(17) Uani 1 1 d . . .
F9 F 0.19261(3) 0.13986(8) 0.48560(5) 0.02995(17) 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
Mn O2 1.8650(7) . ?
Mn O1 1.8652(8) . ?
Mn N1 2.1087(9) . ?
Mn N4 2.1399(9) . ?
Mn N3 2.1994(9) . ?
Mn N2 2.2620(10) . ?
O1 C1 1.3398(12) . ?
C1 C2 1.4057(15) . ?
C1 C6 1.4119(14) . ?
C2 C3 1.3825(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.3853(16) . ?
C3 H3A 0.9500 . ?
C4 F1 1.3594(12) . ?
C4 C5 1.3705(16) . ?
C5 C6 1.4133(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.4739(15) . ?
C7 N1 1.2949(14) . ?
C7 C8 1.5137(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 C9 1.4773(14) . ?
C9 C10 1.5290(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.5185(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.4799(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N2 C12 1.4765(14) . ?
N2 H1N2 0.878(16) . ?
C12 C13 1.5124(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.4794(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N3 C14 1.4769(15) . ?
N3 H1N3 0.866(17) . ?
C14 C15 1.5160(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5374(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.4737(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N4 C17 1.2920(14) . ?
C17 C19 1.4853(15) . ?
C17 C18 1.5115(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.4120(15) . ?
C19 C24 1.4162(15) . ?
C20 C21 1.3716(17) . ?
C20 H20 0.9500 . ?
C21 F2 1.3602(13) . ?
C21 C22 1.3804(18) . ?
C22 C23 1.3802(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.4091(15) . ?
C23 H23 0.9500 . ?
C24 O2 1.3357(13) . ?
Sb1 F4 1.8759(7) 2 ?
Sb1 F4 1.8759(7) . ?
Sb1 F6 1.8765(11) . ?
Sb1 F5 1.8780(11) . ?
Sb1 F3 1.8783(7) . ?
Sb1 F3 1.8783(7) 2 ?
Sb2 F9 1.8744(8) . ?
Sb2 F9 1.8745(8) 7_556 ?
Sb2 F8 1.8752(7) . ?
Sb2 F8 1.8752(7) 7_556 ?
Sb2 F7 1.8775(8) . ?
Sb2 F7 1.8775(8) 7_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn O1 176.69(3) . . ?
O2 Mn N1 96.02(4) . . ?
O1 Mn N1 86.57(3) . . ?
O2 Mn N4 85.23(3) . . ?
O1 Mn N4 95.94(4) . . ?
N1 Mn N4 107.80(4) . . ?
O2 Mn N3 89.44(3) . . ?
O1 Mn N3 87.53(3) . . ?
N1 Mn N3 163.91(4) . . ?
N4 Mn N3 87.69(4) . . ?
O2 Mn N2 88.36(3) . . ?
O1 Mn N2 89.80(3) . . ?
N1 Mn N2 85.67(4) . . ?
N4 Mn N2 165.59(4) . . ?
N3 Mn N2 79.35(4) . . ?
C1 O1 Mn 121.26(6) . . ?
O1 C1 C2 117.80(9) . . ?
O1 C1 C6 123.01(9) . . ?
C2 C1 C6 119.17(10) . . ?
C3 C2 C1 121.72(10) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 117.96(10) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
F1 C4 C5 118.88(10) . . ?
F1 C4 C3 118.41(10) . . ?
C5 C4 C3 122.71(10) . . ?
C4 C5 C6 119.76(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 118.65(10) . . ?
C1 C6 C7 121.08(9) . . ?
C5 C6 C7 120.03(9) . . ?
N1 C7 C6 120.36(9) . . ?
N1 C7 C8 122.15(10) . . ?
C6 C7 C8 117.41(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 N1 C9 119.49(9) . . ?
C7 N1 Mn 124.10(7) . . ?
C9 N1 Mn 115.14(7) . . ?
N1 C9 C10 110.59(9) . . ?
N1 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 114.41(9) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C10 112.99(9) . . ?
N2 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 N2 C11 111.51(9) . . ?
C12 N2 Mn 106.52(7) . . ?
C11 N2 Mn 118.25(7) . . ?
C12 N2 H1N2 107.7(10) . . ?
C11 N2 H1N2 108.3(10) . . ?
Mn N2 H1N2 103.9(10) . . ?
N2 C12 C13 109.30(9) . . ?
N2 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N2 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N3 C13 C12 109.81(9) . . ?
N3 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C14 N3 C13 111.67(9) . . ?
C14 N3 Mn 114.73(7) . . ?
C13 N3 Mn 108.87(7) . . ?
C14 N3 H1N3 107.5(11) . . ?
C13 N3 H1N3 107.8(11) . . ?
Mn N3 H1N3 105.9(11) . . ?
N3 C14 C15 112.62(9) . . ?
N3 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 C16 116.07(9) . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
N4 C16 C15 111.14(9) . . ?
N4 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
N4 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C17 N4 C16 122.03(9) . . ?
C17 N4 Mn 122.97(8) . . ?
C16 N4 Mn 114.96(7) . . ?
N4 C17 C19 119.92(10) . . ?
N4 C17 C18 124.15(10) . . ?
C19 C17 C18 115.86(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.15(10) . . ?
C20 C19 C17 120.11(10) . . ?
C24 C19 C17 121.35(9) . . ?
C21 C20 C19 119.94(11) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
F2 C21 C20 118.62(11) . . ?
F2 C21 C22 118.37(11) . . ?
C20 C21 C22 123.00(11) . . ?
C23 C22 C21 117.79(11) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C22 C23 C24 121.76(11) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
O2 C24 C23 116.73(10) . . ?
O2 C24 C19 124.00(9) . . ?
C23 C24 C19 119.27(10) . . ?
C24 O2 Mn 120.82(7) . . ?
F4 Sb1 F4 177.61(5) 2 . ?
F4 Sb1 F6 91.20(3) 2 . ?
F4 Sb1 F6 91.19(3) . . ?
F4 Sb1 F5 88.80(3) 2 . ?
F4 Sb1 F5 88.81(3) . . ?
F6 Sb1 F5 180.0 . . ?
F4 Sb1 F3 90.20(4) 2 . ?
F4 Sb1 F3 89.82(4) . . ?
F6 Sb1 F3 89.51(3) . . ?
F5 Sb1 F3 90.49(3) . . ?
F4 Sb1 F3 89.82(4) 2 2 ?
F4 Sb1 F3 90.20(4) . 2 ?
F6 Sb1 F3 89.51(3) . 2 ?
F5 Sb1 F3 90.49(3) . 2 ?
F3 Sb1 F3 179.01(5) . 2 ?
F9 Sb2 F9 180.0 . 7_556 ?
F9 Sb2 F8 90.11(4) . . ?
F9 Sb2 F8 89.89(4) 7_556 . ?
F9 Sb2 F8 89.89(4) . 7_556 ?
F9 Sb2 F8 90.11(4) 7_556 7_556 ?
F8 Sb2 F8 180.0 . 7_556 ?
F9 Sb2 F7 89.86(4) . . ?
F9 Sb2 F7 90.15(4) 7_556 . ?
F8 Sb2 F7 88.83(4) . . ?
F8 Sb2 F7 91.17(4) 7_556 . ?
F9 Sb2 F7 90.15(4) . 7_556 ?
F9 Sb2 F7 89.85(4) 7_556 7_556 ?
F8 Sb2 F7 91.17(4) . 7_556 ?
F8 Sb2 F7 88.83(4) 7_556 7_556 ?
F7 Sb2 F7 180.0 . 7_556 ?

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 Mn O1 C1 49.39(8) . . . . ?
N4 Mn O1 C1 -58.17(8) . . . . ?
N3 Mn O1 C1 -145.59(8) . . . . ?
N2 Mn O1 C1 135.07(8) . . . . ?
Mn O1 C1 C2 139.21(8) . . . . ?
Mn O1 C1 C6 -42.54(13) . . . . ?
O1 C1 C2 C3 179.36(10) . . . . ?
C6 C1 C2 C3 1.05(16) . . . . ?
C1 C2 C3 C4 0.55(17) . . . . ?
C2 C3 C4 F1 179.34(10) . . . . ?
C2 C3 C4 C5 -1.01(17) . . . . ?
F1 C4 C5 C6 179.49(9) . . . . ?
C3 C4 C5 C6 -0.16(17) . . . . ?
O1 C1 C6 C5 179.60(9) . . . . ?
C2 C1 C6 C5 -2.18(15) . . . . ?
O1 C1 C6 C7 -6.00(15) . . . . ?
C2 C1 C6 C7 172.22(10) . . . . ?
C4 C5 C6 C1 1.76(15) . . . . ?
C4 C5 C6 C7 -172.70(10) . . . . ?
C1 C6 C7 N1 29.76(15) . . . . ?
C5 C6 C7 N1 -155.91(10) . . . . ?
C1 C6 C7 C8 -147.11(10) . . . . ?
C5 C6 C7 C8 27.21(15) . . . . ?
C6 C7 N1 C9 -172.37(9) . . . . ?
C8 C7 N1 C9 4.35(15) . . . . ?
C6 C7 N1 Mn -5.88(14) . . . . ?
C8 C7 N1 Mn 170.84(8) . . . . ?
O2 Mn N1 C7 155.44(9) . . . . ?
O1 Mn N1 C7 -26.62(9) . . . . ?
N4 Mn N1 C7 68.53(9) . . . . ?
N3 Mn N1 C7 -95.29(15) . . . . ?
N2 Mn N1 C7 -116.68(9) . . . . ?
O2 Mn N1 C9 -37.54(7) . . . . ?
O1 Mn N1 C9 140.40(7) . . . . ?
N4 Mn N1 C9 -124.45(7) . . . . ?
N3 Mn N1 C9 71.73(15) . . . . ?
N2 Mn N1 C9 50.34(7) . . . . ?
C7 N1 C9 C10 95.05(12) . . . . ?
Mn N1 C9 C10 -72.61(10) . . . . ?
N1 C9 C10 C11 74.34(12) . . . . ?
C9 C10 C11 N2 -64.55(13) . . . . ?
C10 C11 N2 C12 177.97(9) . . . . ?
C10 C11 N2 Mn 54.01(12) . . . . ?
O2 Mn N2 C12 -72.97(7) . . . . ?
O1 Mn N2 C12 104.28(7) . . . . ?
N1 Mn N2 C12 -169.14(7) . . . . ?
N4 Mn N2 C12 -9.45(18) . . . . ?
N3 Mn N2 C12 16.76(7) . . . . ?
O2 Mn N2 C11 53.43(8) . . . . ?
O1 Mn N2 C11 -129.32(8) . . . . ?
N1 Mn N2 C11 -42.74(8) . . . . ?
N4 Mn N2 C11 116.95(15) . . . . ?
N3 Mn N2 C11 143.16(8) . . . . ?
C11 N2 C12 C13 -174.12(9) . . . . ?
Mn N2 C12 C13 -43.77(10) . . . . ?
N2 C12 C13 N3 58.56(12) . . . . ?
C12 C13 N3 C14 -168.72(9) . . . . ?
C12 C13 N3 Mn -41.02(10) . . . . ?
O2 Mn N3 C14 -132.63(8) . . . . ?
O1 Mn N3 C14 48.68(8) . . . . ?
N1 Mn N3 C14 117.22(13) . . . . ?
N4 Mn N3 C14 -47.38(8) . . . . ?
N2 Mn N3 C14 138.94(8) . . . . ?
O2 Mn N3 C13 101.42(7) . . . . ?
O1 Mn N3 C13 -77.27(7) . . . . ?
N1 Mn N3 C13 -8.73(17) . . . . ?
N4 Mn N3 C13 -173.33(7) . . . . ?
N2 Mn N3 C13 12.99(7) . . . . ?
C13 N3 C14 C15 -174.72(9) . . . . ?
Mn N3 C14 C15 60.79(11) . . . . ?
N3 C14 C15 C16 -68.16(13) . . . . ?
C14 C15 C16 N4 70.00(13) . . . . ?
C15 C16 N4 C17 112.31(11) . . . . ?
C15 C16 N4 Mn -65.46(10) . . . . ?
O2 Mn N4 C17 -38.18(9) . . . . ?
O1 Mn N4 C17 144.93(8) . . . . ?
N1 Mn N4 C17 56.63(9) . . . . ?
N3 Mn N4 C17 -127.80(9) . . . . ?
N2 Mn N4 C17 -102.05(15) . . . . ?
O2 Mn N4 C16 139.56(7) . . . . ?
O1 Mn N4 C16 -37.33(7) . . . . ?
N1 Mn N4 C16 -125.63(7) . . . . ?
N3 Mn N4 C16 49.94(7) . . . . ?
N2 Mn N4 C16 75.69(16) . . . . ?
C16 N4 C17 C19 -169.53(9) . . . . ?
Mn N4 C17 C19 8.05(13) . . . . ?
C16 N4 C17 C18 7.24(16) . . . . ?
Mn N4 C17 C18 -175.17(8) . . . . ?
N4 C17 C19 C20 -163.68(10) . . . . ?
C18 C17 C19 C20 19.29(14) . . . . ?
N4 C17 C19 C24 23.61(15) . . . . ?
C18 C17 C19 C24 -153.43(10) . . . . ?
C24 C19 C20 C21 2.03(16) . . . . ?
C17 C19 C20 C21 -170.91(10) . . . . ?
C19 C20 C21 F2 179.50(10) . . . . ?
C19 C20 C21 C22 0.59(18) . . . . ?
F2 C21 C22 C23 179.20(10) . . . . ?
C20 C21 C22 C23 -1.89(18) . . . . ?
C21 C22 C23 C24 0.51(18) . . . . ?
C22 C23 C24 O2 -178.45(10) . . . . ?
C22 C23 C24 C19 2.07(17) . . . . ?
C20 C19 C24 O2 177.26(10) . . . . ?
C17 C19 C24 O2 -9.88(15) . . . . ?
C20 C19 C24 C23 -3.30(15) . . . . ?
C17 C19 C24 C23 169.56(10) . . . . ?
C23 C24 O2 Mn 141.57(8) . . . . ?
C19 C24 O2 Mn -38.98(13) . . . . ?
N1 Mn O2 C24 -55.80(8) . . . . ?
N4 Mn O2 C24 51.64(8) . . . . ?
N3 Mn O2 C24 139.37(8) . . . . ?
N2 Mn O2 C24 -141.28(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.062
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
