# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Ben Feringa'
_publ_contact_author_email       B.L.FERINGA@RUG.NL

_publ_section_title              
;
The role of salicylic acid, L-ascorbic acid and oxalic
acid in promoting the oxidation of alkenes with H2O2 catalysed by
[MnIV2(O)3(tmtacn)2]2+
;
loop_
_publ_author_name
'Ben Feringa'
'Paul Alsters'
'Wesley Browne'
'Johannes W. de Boer'
'Ronald Hage'
'Auke Meetsma'

data_1
_database_code_depnum_ccdc_archive 'CCDC 674966'
#==============================================================================

# 0. AUDIT DETAILS

_audit_creation_date             'May 25 11:07:17 2004'
_audit_creation_method           
;
PLATON <TABLE ACC> option
SHELXL97-2 & Manual Editing
;
_audit_update_record             
;
?
;

#===============================================================================

# 4. TEXT

_publ_section_synopsis           
;
?
;
_publ_section_abstract           
;
?
;

# Insert blank lines between paragraphs

_publ_section_comment            
;
The asymmetric unit consists of five moieties:
a cationic dinuclear Mn-complex, two anionic hexafluoridephosphides
and two disordered, half ethylacetate solvent molecules.
;
_publ_section_exptl_prep         
;
?
;
_publ_section_exptl_refinement   
;
The structure was solved by Patterson methods and extension of the
model was accomplished by direct methods applied to difference
structure factors using the program DIRDIF.8 The positional and
anisotropic displacement parameters for the non-hydrogen atoms were
refined. Refinement was frustrated by a disorder problem: from the
solution it was clear that the two ethylacetate solvent molecules
were highly disordered, each over an inversion center.
No satisfactory discrete model could be fitted in this density.
The BYPASS procedure was used to squeeze out the disordered
cyclohexane solvent molecule.
Hydrogen atoms were constrained to idealized geometries and
allowed to ride on their carrier atoms with an isotropic
displacement parameter related to the equivalent displacement
parameter of their carrier atoms.

;

# Insert blank lines between references

_publ_section_references         
;
Beurskens, P.T., Beurskens, G., Gelder, R. de Garc\'ia-Granda, S.
Gould, R.O. Isra\"el, & Smits, J.M.M. (1999).
The DIRDIF99 program system, Technical Report of the Crystallography
Laboratory, University of Nijmegen, The Netherlands.

Bondi, A. (1964). J. Phys. Chem. 68, 441-451.

Bruker, (2000). SMART, SAINT, SADABS, XPREP and SHELXTL/NT.
Software Reference Manual Bruker AXS Inc. Madison, Wisconsin, USA.

International Tables for Crystallography (1983). Vol. A.
Space-group symmetry, edited by T. Hahn. Dordrecht: Reidel.
(Present distributor Kluwer Academic Publishers, Dordrecht).

International Tables for Crystallography (1992). Vol. C.
Edited by A.J.C Wilson, Kluwer Academic Publishers,
Dordrecht, The Netherlands.

Le Page, Y. (1987). J. Appl. Cryst. 20, 264-269.

Le Page, Y. (1988). J. Appl. Cryst. 21, 983-984.

Meetsma, A. (2004). Extended version of the program PLUTO.
Groningen University, The Netherlands. (unpublished).

Sheldrick, G.M. SHELXL97. Program for Crystal Structure
Refinement. University of G\"ottingen, Germany, 1997.

Sheldrick, G.M. SADABS. Version 2.03.
Multi-Scan Absorption Correction Program.
University of G\"ottingen, Germany, 2001

Spek, A.L. (1987). Acta Cryst. C43, 1233-1235.

Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579.

Spek, A.L. (1990). Acta Cryst. A46, C-34.

Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66.
;

_publ_section_figure_captions    
;
Fig. 1. Chemical structural diagram (scheme 1) of the title compound

Fig. 2. Perspective PLUTO drawing of the molecule illustrating the
configuration and the adopted numbering scheme.

Fig. 3. Molecular packing viewed down unit cell axes.

Fig. 4. Perspective ORTEP drawing of the title compound.
Displacement ellipsoids for non-H are represented at the 50%
probability level.
The H-atoms have been omitted to improve clarity.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H52 Mn2 N6 O5, 2(F6 P), 2(C4 H8 O2)0.5'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C36 H60 F12 Mn2 N6 O5 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1088.71
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

_cell_length_a                   11.4974(5)
_cell_length_b                   13.7430(6)
_cell_length_c                   16.3508(7)
_cell_angle_alpha                76.826(1)
_cell_angle_beta                 76.090(1)
_cell_angle_gamma                69.359(1)
_cell_volume                     2317.49(17)
_cell_formula_units_Z            2

_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    7227
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      29.76
_cell_special_details            
;
The final unit cell was obtained from the xyz centroids of
7227 reflections after integration using the SAINT software
package (Bruker, 2000).
;

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.41
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2001))'
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_T_max  0.7612

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_detector       
;
CCD area-detector
;
_diffrn_measurement_device_type  
;
Bruker Smart Apex
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_special_details          
;
Crystal into the cold nitrogen stream of the low-temparature unit
(KRYOFLEX, (Bruker, 2000)).
;
_diffrn_detector_area_resol_mean 66.06

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

# number of measured reflections (redundant set)
_diffrn_reflns_number            22101
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         28.28
_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993

_diffrn_reflns_reduction_process 
;
Intensity data were corrected for Lorentz and polarization
effects, decay and absorption and reduced to F~o~^2^
using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;

# number of unique reflections
_reflns_number_total             11061
_reflns_number_gt                10023
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART, Version 5.624, (Bruker, 2001)'
_computing_cell_refinement       'SAINTPLUS, Version 6.02A, (Bruker, 2000)'
_computing_data_reduction        'XPREP, Version 5.1/NT, (Bruker, 2000)'
_computing_structure_solution    
;
DIRDIF-99 (Beurskens et al., 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
PLUTO (Meetsma, 2003)
PLATON (Spek, 1994)
;
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0565P)^2^+2.3873P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_chemical_absolute_configuration ?

_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         11061
_refine_ls_number_parameters     538
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         1.288
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.076

_vrn_publ_code_void_volume       373.2
_vrn_publ_code_frame_time_sec    10.0
_vrn_publ_code_meas_time_hour    8.0

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags

Mn11 Mn Uani 0.22304(2) 0.14740(2) 0.75793(2) 1.000 0.0137(1) . .
Mn12 Mn Uani 0.37715(2) -0.09619(2) 0.78608(2) 1.000 0.0131(1) . .
O11 O Uani 0.24283(11) 0.01184(10) 0.75291(8) 1.000 0.0159(3) . .
O12 O Uani 0.23618(12) 0.12204(10) 0.88263(8) 1.000 0.0182(3) . .
O13 O Uani 0.37051(12) -0.04199(10) 0.89679(8) 1.000 0.0185(3) . .
O14 O Uani 0.40964(12) 0.13879(10) 0.70930(8) 1.000 0.0194(3) . .
O15 O Uani 0.50817(12) -0.03393(10) 0.70999(8) 1.000 0.0189(3) . .
N11 N Uani 0.01211(14) 0.19921(12) 0.79628(10) 1.000 0.0188(4) . .
N12 N Uani 0.18938(14) 0.30998(12) 0.75635(10) 1.000 0.0174(4) . .
N13 N Uani 0.16573(15) 0.21170(13) 0.63161(10) 1.000 0.0209(4) . .
N14 N Uani 0.26747(14) -0.20209(12) 0.85422(10) 1.000 0.0181(4) . .
N15 N Uani 0.52475(14) -0.22971(12) 0.82695(9) 1.000 0.0160(4) . .
N16 N Uani 0.40755(15) -0.19426(12) 0.68480(10) 1.000 0.0194(4) . .
C11 C Uani 0.29614(16) 0.03885(14) 0.92637(11) 1.000 0.0153(4) . .
C12 C Uani 0.27189(16) 0.03682(14) 1.02077(11) 1.000 0.0163(5) . .
C13 C Uani 0.33819(19) -0.04970(15) 1.07345(12) 1.000 0.0214(5) . .
C14 C Uani 0.3078(2) -0.05397(16) 1.16151(12) 1.000 0.0251(6) . .
C15 C Uani 0.21195(19) 0.02724(17) 1.19693(12) 1.000 0.0245(6) . .
C16 C Uani 0.14740(18) 0.11458(17) 1.14509(12) 1.000 0.0234(5) . .
C17 C Uani 0.17745(17) 0.11991(15) 1.05697(12) 1.000 0.0193(5) . .
C18 C Uani 0.50325(16) 0.06176(14) 0.68805(10) 1.000 0.0152(4) . .
C19 C Uani 0.61736(16) 0.08417(14) 0.63176(11) 1.000 0.0159(4) . .
C110 C Uani 0.62628(17) 0.18522(15) 0.61458(12) 1.000 0.0205(5) . .
C111 C Uani 0.73312(19) 0.20489(16) 0.56211(14) 1.000 0.0259(5) . .
C112 C Uani 0.82963(18) 0.12390(17) 0.52680(13) 1.000 0.0255(5) . .
C113 C Uani 0.82167(17) 0.02287(16) 0.54442(12) 1.000 0.0228(5) . .
C114 C Uani 0.71566(17) 0.00250(14) 0.59730(11) 1.000 0.0182(5) . .
C115 C Uani -0.03248(18) 0.11497(16) 0.85390(13) 1.000 0.0245(5) . .
C116 C Uani -0.01262(17) 0.28704(14) 0.84318(12) 1.000 0.0197(5) . .
C117 C Uani 0.05372(17) 0.36512(14) 0.79140(12) 1.000 0.0200(5) . .
C118 C Uani 0.27356(18) 0.32700(15) 0.80464(13) 1.000 0.0223(5) . .
C119 C Uani 0.22150(18) 0.35389(15) 0.66422(12) 1.000 0.0220(5) . .
C120 C Uani 0.1498(2) 0.32694(15) 0.61089(12) 1.000 0.0243(5) . .
C121 C Uani 0.2588(2) 0.15766(17) 0.56332(13) 1.000 0.0280(6) . .
C122 C Uani 0.04466(19) 0.18966(16) 0.64253(13) 1.000 0.0248(5) . .
C123 C Uani -0.04828(18) 0.23358(16) 0.71895(13) 1.000 0.0235(5) . .
C124 C Uani 0.16082(18) -0.15069(16) 0.91755(13) 1.000 0.0248(5) . .
C125 C Uani 0.35023(17) -0.29995(14) 0.89902(12) 1.000 0.0191(5) . .
C126 C Uani 0.46681(17) -0.28037(14) 0.90972(11) 1.000 0.0178(5) . .
C127 C Uani 0.62827(17) -0.19773(15) 0.84146(13) 1.000 0.0208(5) . .
C128 C Uani 0.57806(17) -0.30604(14) 0.76417(12) 1.000 0.0191(5) . .
C129 C Uani 0.54419(18) -0.25391(15) 0.67717(12) 1.000 0.0216(5) . .
C130 C Uani 0.3823(2) -0.13019(17) 0.60196(12) 1.000 0.0283(6) . .
C131 C Uani 0.32623(19) -0.26402(15) 0.71437(13) 1.000 0.0226(5) . .
C132 C Uani 0.21903(18) -0.22329(15) 0.78595(13) 1.000 0.0222(5) . .
H13 H Uiso 0.40392 -0.10552 1.04922 1.000 0.0256 . .
H14 H Uiso 0.35287 -0.11278 1.19748 1.000 0.0301 . .
H15 H Uiso 0.19027 0.02308 1.25719 1.000 0.0293 . .
H16 H Uiso 0.08278 0.17067 1.16973 1.000 0.0281 . .
H17 H Uiso 0.13386 0.17999 1.02129 1.000 0.0232 . .
H110 H Uiso 0.55971 0.24078 0.63854 1.000 0.0246 . .
H111 H Uiso 0.73978 0.27386 0.55055 1.000 0.0310 . .
H112 H Uiso 0.90175 0.13780 0.49026 1.000 0.0307 . .
H113 H Uiso 0.88850 -0.03251 0.52043 1.000 0.0274 . .
H114 H Uiso 0.71028 -0.06693 0.60990 1.000 0.0218 . .
H115 H Uiso 0.01373 0.08797 0.90174 1.000 0.0368 . .
H115' H Uiso -0.01780 0.05770 0.82250 1.000 0.0368 . .
H115" H Uiso -0.12296 0.14332 0.87571 1.000 0.0368 . .
H116 H Uiso 0.01756 0.25861 0.89831 1.000 0.0236 . .
H116' H Uiso -0.10465 0.32340 0.85535 1.000 0.0236 . .
H117 H Uiso 0.00913 0.40640 0.74364 1.000 0.0239 . .
H117' H Uiso 0.05053 0.41469 0.82796 1.000 0.0239 . .
H118 H Uiso 0.36157 0.28820 0.78390 1.000 0.0334 . .
H118' H Uiso 0.25107 0.30170 0.86552 1.000 0.0334 . .
H118" H Uiso 0.26332 0.40229 0.79623 1.000 0.0334 . .
H119 H Uiso 0.31336 0.32446 0.64403 1.000 0.0264 . .
H119' H Uiso 0.19978 0.43133 0.65770 1.000 0.0264 . .
H120 H Uiso 0.05913 0.36787 0.62278 1.000 0.0291 . .
H120' H Uiso 0.18205 0.34560 0.54955 1.000 0.0291 . .
H121 H Uiso 0.27353 0.08160 0.57856 1.000 0.0420 . .
H121' H Uiso 0.33839 0.17229 0.55657 1.000 0.0420 . .
H121" H Uiso 0.22625 0.18328 0.50959 1.000 0.0420 . .
H122 H Uiso 0.06129 0.11265 0.65053 1.000 0.0298 . .
H122' H Uiso 0.00713 0.22167 0.59034 1.000 0.0298 . .
H123 H Uiso -0.07793 0.31145 0.70629 1.000 0.0282 . .
H123' H Uiso -0.12252 0.20880 0.72994 1.000 0.0282 . .
H124 H Uiso 0.11074 -0.08297 0.88968 1.000 0.0372 . .
H124' H Uiso 0.19353 -0.13900 0.96333 1.000 0.0372 . .
H124" H Uiso 0.10752 -0.19605 0.94160 1.000 0.0372 . .
H125 H Uiso 0.37517 -0.35791 0.86547 1.000 0.0229 . .
H125' H Uiso 0.30340 -0.32110 0.95567 1.000 0.0229 . .
H126 H Uiso 0.44375 -0.23407 0.95331 1.000 0.0214 . .
H126' H Uiso 0.52856 -0.34796 0.92951 1.000 0.0214 . .
H127 H Uiso 0.59289 -0.14382 0.87875 1.000 0.0311 . .
H127' H Uiso 0.67085 -0.16917 0.78668 1.000 0.0311 . .
H127" H Uiso 0.68917 -0.25916 0.86850 1.000 0.0311 . .
H128 H Uiso 0.54466 -0.36618 0.78544 1.000 0.0229 . .
H128' H Uiso 0.67107 -0.33371 0.75912 1.000 0.0229 . .
H129 H Uiso 0.59393 -0.20547 0.64982 1.000 0.0259 . .
H129' H Uiso 0.56573 -0.30828 0.64056 1.000 0.0259 . .
H130 H Uiso 0.43190 -0.08144 0.58496 1.000 0.0424 . .
H130' H Uiso 0.29220 -0.09009 0.60673 1.000 0.0424 . .
H130" H Uiso 0.40581 -0.17633 0.55896 1.000 0.0424 . .
H131 H Uiso 0.37812 -0.33621 0.73490 1.000 0.0271 . .
H131' H Uiso 0.29068 -0.26720 0.66593 1.000 0.0271 . .
H132 H Uiso 0.15772 -0.15771 0.76256 1.000 0.0267 . .
H132' H Uiso 0.17446 -0.27609 0.81036 1.000 0.0267 . .
P21 P Uani 0.42113(5) 0.61540(4) 0.16012(3) 1.000 0.0200(1) . .
F21 F Uani 0.52540(12) 0.52434(10) 0.20879(8) 1.000 0.0313(4) . .
F22 F Uani 0.31499(13) 0.56320(10) 0.21234(9) 1.000 0.0369(4) . .
F23 F Uani 0.45134(12) 0.54424(10) 0.08786(8) 1.000 0.0301(4) . .
F24 F Uani 0.31749(11) 0.70576(10) 0.11051(9) 1.000 0.0301(4) . .
F25 F Uani 0.52620(11) 0.66783(10) 0.10698(8) 1.000 0.0290(4) . .
F26 F Uani 0.39099(15) 0.68568(10) 0.23259(8) 1.000 0.0386(4) . .
P31 P Uani 0.01800(5) 0.32356(4) 0.34464(3) 1.000 0.0265(1) . .
F31 F Uani 0.16164(17) 0.26369(15) 0.36068(15) 1.000 0.0679(7) . .
F32 F Uani -0.0266(2) 0.29473(15) 0.44390(10) 1.000 0.0611(7) . .
F33 F Uani 0.00441(19) 0.21713(12) 0.32953(10) 1.000 0.0526(6) . .
F34 F Uani -0.11899(16) 0.38403(15) 0.32836(17) 1.000 0.0723(8) . .
F35 F Uani 0.0746(2) 0.35052(17) 0.24640(11) 1.000 0.0716(7) . .
F36 F Uani 0.03106(14) 0.42926(11) 0.36084(10) 1.000 0.0402(5) . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn11 0.0137(1) 0.0114(1) 0.0146(1) -0.0025(1) -0.0031(1) -0.0018(1)
Mn12 0.0131(1) 0.0109(1) 0.0142(1) -0.0021(1) -0.0023(1) -0.0025(1)
O11 0.0153(5) 0.0136(6) 0.0181(6) -0.0024(4) -0.0050(4) -0.0025(4)
O12 0.0213(6) 0.0151(6) 0.0161(6) -0.0037(5) -0.0043(5) -0.0018(5)
O13 0.0190(6) 0.0168(6) 0.0180(6) -0.0049(5) -0.0049(5) -0.0012(5)
O14 0.0166(6) 0.0155(6) 0.0240(6) -0.0050(5) 0.0005(5) -0.0042(5)
O15 0.0174(6) 0.0143(6) 0.0209(6) -0.0022(5) 0.0007(5) -0.0032(5)
N11 0.0171(7) 0.0164(7) 0.0223(7) -0.0039(6) -0.0053(6) -0.0030(6)
N12 0.0166(7) 0.0144(7) 0.0197(7) -0.0034(5) -0.0029(5) -0.0028(5)
N13 0.0243(8) 0.0163(7) 0.0200(7) -0.0046(6) -0.0052(6) -0.0019(6)
N14 0.0164(7) 0.0167(7) 0.0205(7) -0.0034(6) -0.0039(5) -0.0035(6)
N15 0.0153(7) 0.0134(7) 0.0187(7) -0.0025(5) -0.0030(5) -0.0039(5)
N16 0.0225(8) 0.0167(7) 0.0181(7) -0.0022(6) -0.0058(6) -0.0039(6)
C11 0.0142(7) 0.0162(8) 0.0167(8) -0.0035(6) -0.0028(6) -0.0058(6)
C12 0.0174(8) 0.0183(8) 0.0154(8) -0.0037(6) -0.0030(6) -0.0074(7)
C13 0.0273(9) 0.0178(9) 0.0208(9) -0.0029(7) -0.0083(7) -0.0067(7)
C14 0.0369(11) 0.0230(9) 0.0205(9) 0.0011(7) -0.0126(8) -0.0134(8)
C15 0.0297(10) 0.0352(11) 0.0158(8) -0.0049(7) -0.0040(7) -0.0184(9)
C16 0.0181(8) 0.0341(11) 0.0219(9) -0.0121(8) -0.0008(7) -0.0099(8)
C17 0.0167(8) 0.0221(9) 0.0195(8) -0.0050(7) -0.0041(6) -0.0049(7)
C18 0.0163(8) 0.0153(8) 0.0135(7) -0.0018(6) -0.0034(6) -0.0041(6)
C19 0.0149(7) 0.0177(8) 0.0144(7) -0.0009(6) -0.0034(6) -0.0048(6)
C110 0.0186(8) 0.0173(8) 0.0242(9) -0.0035(7) -0.0037(7) -0.0040(7)
C111 0.0232(9) 0.0211(9) 0.0339(10) 0.0014(8) -0.0052(8) -0.0111(8)
C112 0.0165(8) 0.0309(10) 0.0267(9) 0.0014(8) -0.0020(7) -0.0094(8)
C113 0.0146(8) 0.0262(10) 0.0231(9) -0.0035(7) -0.0016(7) -0.0022(7)
C114 0.0179(8) 0.0176(8) 0.0173(8) -0.0017(6) -0.0031(6) -0.0040(7)
C115 0.0201(9) 0.0209(9) 0.0316(10) -0.0034(8) -0.0016(7) -0.0078(7)
C116 0.0169(8) 0.0166(8) 0.0232(9) -0.0063(7) -0.0021(6) -0.0014(7)
C117 0.0180(8) 0.0148(8) 0.0237(9) -0.0054(7) -0.0027(7) -0.0003(7)
C118 0.0219(9) 0.0182(9) 0.0293(10) -0.0074(7) -0.0065(7) -0.0058(7)
C119 0.0229(9) 0.0154(8) 0.0226(9) -0.0001(7) -0.0006(7) -0.0040(7)
C120 0.0303(10) 0.0169(9) 0.0202(9) -0.0002(7) -0.0059(7) -0.0016(8)
C121 0.0338(11) 0.0260(10) 0.0195(9) -0.0077(8) -0.0036(8) -0.0019(8)
C122 0.0256(9) 0.0223(9) 0.0274(10) -0.0060(7) -0.0136(8) -0.0015(8)
C123 0.0192(8) 0.0228(9) 0.0290(10) -0.0051(7) -0.0113(7) -0.0019(7)
C124 0.0176(8) 0.0251(10) 0.0277(10) -0.0047(8) 0.0015(7) -0.0053(7)
C125 0.0195(8) 0.0156(8) 0.0209(8) 0.0009(6) -0.0042(6) -0.0058(7)
C126 0.0189(8) 0.0146(8) 0.0180(8) 0.0001(6) -0.0049(6) -0.0036(6)
C127 0.0162(8) 0.0175(8) 0.0290(9) -0.0034(7) -0.0074(7) -0.0037(7)
C128 0.0175(8) 0.0138(8) 0.0236(9) -0.0061(7) -0.0021(7) -0.0012(6)
C129 0.0230(9) 0.0177(8) 0.0216(9) -0.0077(7) -0.0009(7) -0.0027(7)
C130 0.0401(12) 0.0247(10) 0.0191(9) -0.0013(7) -0.0108(8) -0.0068(9)
C131 0.0273(9) 0.0179(9) 0.0266(9) -0.0049(7) -0.0107(7) -0.0071(7)
C132 0.0204(9) 0.0192(9) 0.0297(10) -0.0032(7) -0.0087(7) -0.0071(7)
P21 0.0206(2) 0.0138(2) 0.0245(2) -0.0040(2) -0.0045(2) -0.0031(2)
F21 0.0363(7) 0.0202(6) 0.0365(7) -0.0007(5) -0.0188(5) -0.0021(5)
F22 0.0313(7) 0.0262(7) 0.0473(8) -0.0004(6) 0.0029(6) -0.0117(5)
F23 0.0352(7) 0.0235(6) 0.0343(7) -0.0125(5) -0.0107(5) -0.0045(5)
F24 0.0236(6) 0.0210(6) 0.0416(7) 0.0001(5) -0.0108(5) -0.0018(5)
F25 0.0253(6) 0.0304(7) 0.0342(7) -0.0003(5) -0.0080(5) -0.0133(5)
F26 0.0608(9) 0.0225(6) 0.0294(7) -0.0110(5) -0.0055(6) -0.0068(6)
P31 0.0296(3) 0.0175(2) 0.0232(2) -0.0010(2) -0.0002(2) -0.0006(2)
F31 0.0386(9) 0.0473(10) 0.0944(15) 0.0057(10) -0.0132(9) 0.0052(8)
F32 0.0976(15) 0.0676(12) 0.0303(8) -0.0085(8) 0.0103(8) -0.0544(11)
F33 0.0877(13) 0.0250(7) 0.0419(8) -0.0117(6) -0.0075(8) -0.0126(8)
F34 0.0381(9) 0.0472(10) 0.141(2) -0.0415(12) -0.0419(11) 0.0090(8)
F35 0.0954(16) 0.0689(13) 0.0337(9) 0.0026(8) 0.0066(9) -0.0241(12)
F36 0.0450(8) 0.0242(7) 0.0532(9) 0.0025(6) -0.0187(7) -0.0118(6)

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn11 O11 1.8142(13) . . yes
Mn11 O12 2.0220(13) . . yes
Mn11 O14 2.0719(15) . . yes
Mn11 N11 2.2442(17) . . yes
Mn11 N12 2.1240(16) . . yes
Mn11 N13 2.2120(17) . . yes
Mn12 O11 1.8173(14) . . yes
Mn12 O13 2.0846(13) . . yes
Mn12 O15 2.0178(14) . . yes
Mn12 N14 2.1975(17) . . yes
Mn12 N15 2.1176(16) . . yes
Mn12 N16 2.2557(16) . . yes
P21 F21 1.6074(15) . . yes
P21 F22 1.6031(16) . . yes
P21 F23 1.6009(14) . . yes
P21 F24 1.6070(15) . . yes
P21 F25 1.5991(15) . . yes
P21 F26 1.5954(14) . . yes
P31 F31 1.620(2) . . yes
P31 F32 1.5824(17) . . yes
P31 F33 1.6029(18) . . yes
P31 F34 1.556(2) . . yes
P31 F35 1.5928(18) . . yes
P31 F36 1.5972(16) . . yes
O12 C11 1.266(2) . . yes
O13 C11 1.255(2) . . yes
O14 C18 1.259(2) . . yes
O15 C18 1.266(2) . . yes
N11 C115 1.476(3) . . yes
N11 C116 1.484(2) . . yes
N11 C123 1.491(3) . . yes
N12 C119 1.498(2) . . yes
N12 C117 1.507(3) . . yes
N12 C118 1.492(3) . . yes
N13 C122 1.488(3) . . yes
N13 C121 1.479(3) . . yes
N13 C120 1.496(3) . . yes
N14 C125 1.495(2) . . yes
N14 C132 1.484(3) . . yes
N14 C124 1.479(3) . . yes
N15 C126 1.491(2) . . yes
N15 C127 1.489(3) . . yes
N15 C128 1.505(2) . . yes
N16 C130 1.470(3) . . yes
N16 C131 1.493(3) . . yes
N16 C129 1.483(3) . . yes
C11 C12 1.497(2) . . no
C12 C13 1.395(3) . . no
C12 C17 1.399(3) . . no
C13 C14 1.390(3) . . no
C14 C15 1.384(3) . . no
C15 C16 1.386(3) . . no
C16 C17 1.390(3) . . no
C18 C19 1.496(3) . . no
C19 C110 1.388(3) . . no
C19 C114 1.394(3) . . no
C110 C111 1.393(3) . . no
C111 C112 1.385(3) . . no
C112 C113 1.383(3) . . no
C113 C114 1.391(3) . . no
C13 H13 0.9500 . . no
C14 H14 0.9499 . . no
C15 H15 0.9500 . . no
C16 H16 0.9499 . . no
C116 C117 1.517(3) . . no
C17 H17 0.9500 . . no
C119 C120 1.512(3) . . no
C122 C123 1.521(3) . . no
C125 C126 1.513(3) . . no
C128 C129 1.515(3) . . no
C131 C132 1.524(3) . . no
C110 H110 0.9500 . . no
C111 H111 0.9500 . . no
C112 H112 0.9500 . . no
C113 H113 0.9499 . . no
C114 H114 0.9501 . . no
C115 H115" 0.9800 . . no
C115 H115 0.9800 . . no
C115 H115' 0.9800 . . no
C116 H116' 0.9901 . . no
C116 H116 0.9899 . . no
C117 H117' 0.9901 . . no
C117 H117 0.9899 . . no
C118 H118 0.9799 . . no
C118 H118" 0.9800 . . no
C118 H118' 0.9801 . . no
C119 H119' 0.9900 . . no
C119 H119 0.9900 . . no
C120 H120 0.9899 . . no
C120 H120' 0.9900 . . no
C121 H121' 0.9803 . . no
C121 H121" 0.9798 . . no
C121 H121 0.9799 . . no
C122 H122' 0.9900 . . no
C122 H122 0.9900 . . no
C123 H123 0.9900 . . no
C123 H123' 0.9900 . . no
C124 H124 0.9800 . . no
C124 H124" 0.9801 . . no
C124 H124' 0.9800 . . no
C125 H125 0.9900 . . no
C125 H125' 0.9900 . . no
C126 H126' 0.9900 . . no
C126 H126 0.9900 . . no
C127 H127' 0.9800 . . no
C127 H127" 0.9800 . . no
C127 H127 0.9800 . . no
C128 H128 0.9900 . . no
C128 H128' 0.9900 . . no
C129 H129' 0.9900 . . no
C129 H129 0.9899 . . no
C130 H130' 0.9804 . . no
C130 H130" 0.9800 . . no
C130 H130 0.9796 . . no
C131 H131' 0.9901 . . no
C131 H131 0.9900 . . no
C132 H132 0.9900 . . no
C132 H132' 0.9901 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Mn11 O12 95.66(6) . . . yes
O11 Mn11 O14 95.97(6) . . . yes
O11 Mn11 N11 96.73(6) . . . yes
O11 Mn11 N12 175.19(6) . . . yes
O11 Mn11 N13 95.18(6) . . . yes
O12 Mn11 O14 96.78(6) . . . yes
O12 Mn11 N11 88.55(6) . . . yes
O12 Mn11 N12 88.31(6) . . . yes
O12 Mn11 N13 164.69(6) . . . yes
O14 Mn11 N11 165.67(6) . . . yes
O14 Mn11 N12 86.24(6) . . . yes
O14 Mn11 N13 92.80(6) . . . yes
N11 Mn11 N12 80.61(6) . . . yes
N11 Mn11 N13 79.47(6) . . . yes
N12 Mn11 N13 80.41(6) . . . yes
O11 Mn12 O13 95.23(6) . . . yes
O11 Mn12 O15 95.01(6) . . . yes
O11 Mn12 N14 95.43(6) . . . yes
O11 Mn12 N15 175.56(6) . . . yes
O11 Mn12 N16 97.72(6) . . . yes
O13 Mn12 O15 97.34(5) . . . yes
O13 Mn12 N14 93.05(6) . . . yes
O13 Mn12 N15 86.22(6) . . . yes
O13 Mn12 N16 165.63(6) . . . yes
O15 Mn12 N14 164.54(6) . . . yes
O15 Mn12 N15 88.96(6) . . . yes
O15 Mn12 N16 87.76(6) . . . yes
N14 Mn12 N15 80.29(6) . . . yes
N14 Mn12 N16 79.56(6) . . . yes
N15 Mn12 N16 80.42(6) . . . yes
F25 P21 F26 90.21(8) . . . yes
F21 P21 F22 90.26(8) . . . yes
F21 P21 F23 89.58(7) . . . yes
F21 P21 F24 179.34(7) . . . yes
F21 P21 F25 90.32(8) . . . yes
F21 P21 F26 90.17(8) . . . yes
F22 P21 F23 89.50(8) . . . yes
F22 P21 F24 89.88(8) . . . yes
F22 P21 F25 179.27(8) . . . yes
F22 P21 F26 90.24(8) . . . yes
F23 P21 F24 89.78(7) . . . yes
F23 P21 F25 90.06(7) . . . yes
F23 P21 F26 179.63(7) . . . yes
F24 P21 F25 89.54(7) . . . yes
F24 P21 F26 90.48(8) . . . yes
F35 P31 F36 89.16(10) . . . yes
F31 P31 F32 87.61(12) . . . yes
F31 P31 F33 91.65(11) . . . yes
F31 P31 F34 178.37(11) . . . yes
F31 P31 F35 87.73(12) . . . yes
F31 P31 F36 88.31(10) . . . yes
F32 P31 F33 90.10(10) . . . yes
F32 P31 F34 93.12(13) . . . yes
F32 P31 F35 175.12(13) . . . yes
F32 P31 F36 89.25(10) . . . yes
F33 P31 F34 89.81(11) . . . yes
F33 P31 F35 91.49(10) . . . yes
F33 P31 F36 179.35(9) . . . yes
F34 P31 F35 91.50(13) . . . yes
F34 P31 F36 90.24(10) . . . yes
Mn11 O11 Mn12 121.78(8) . . . yes
Mn11 O12 C11 128.43(12) . . . yes
Mn12 O13 C11 129.76(12) . . . yes
Mn11 O14 C18 130.14(13) . . . yes
Mn12 O15 C18 129.11(12) . . . yes
Mn11 N11 C116 102.73(12) . . . yes
Mn11 N11 C123 110.00(12) . . . yes
Mn11 N11 C115 111.82(12) . . . yes
C115 N11 C123 109.94(16) . . . yes
C116 N11 C123 112.65(15) . . . yes
C115 N11 C116 109.56(15) . . . yes
C117 N12 C118 109.37(15) . . . yes
C117 N12 C119 110.23(15) . . . yes
Mn11 N12 C117 111.90(12) . . . yes
Mn11 N12 C118 111.85(12) . . . yes
Mn11 N12 C119 104.93(11) . . . yes
C118 N12 C119 108.43(16) . . . yes
C120 N13 C122 112.44(17) . . . yes
C121 N13 C122 109.85(16) . . . yes
Mn11 N13 C120 109.89(12) . . . yes
Mn11 N13 C121 111.92(13) . . . yes
Mn11 N13 C122 103.33(11) . . . yes
C120 N13 C121 109.33(16) . . . yes
C125 N14 C132 112.51(15) . . . yes
Mn12 N14 C132 103.90(11) . . . yes
Mn12 N14 C124 111.30(12) . . . yes
Mn12 N14 C125 110.15(12) . . . yes
C124 N14 C125 108.97(15) . . . yes
C124 N14 C132 109.97(16) . . . yes
C126 N15 C127 109.08(14) . . . yes
Mn12 N15 C128 112.20(11) . . . yes
Mn12 N15 C126 105.41(12) . . . yes
Mn12 N15 C127 110.81(11) . . . yes
C126 N15 C128 110.02(14) . . . yes
C127 N15 C128 109.24(15) . . . yes
C129 N16 C131 112.74(15) . . . yes
Mn12 N16 C129 102.52(12) . . . yes
Mn12 N16 C130 112.84(12) . . . yes
Mn12 N16 C131 109.36(11) . . . yes
C129 N16 C130 109.07(16) . . . yes
C130 N16 C131 110.15(17) . . . yes
O12 C11 C12 116.67(16) . . . yes
O12 C11 O13 124.98(16) . . . yes
O13 C11 C12 118.32(16) . . . yes
C13 C12 C17 119.66(17) . . . no
C11 C12 C13 120.53(16) . . . no
C11 C12 C17 119.72(16) . . . no
C12 C13 C14 119.81(18) . . . no
C13 C14 C15 120.17(19) . . . no
C14 C15 C16 120.46(18) . . . no
C15 C16 C17 119.84(19) . . . no
C12 C17 C16 120.03(18) . . . no
O15 C18 C19 117.04(16) . . . yes
O14 C18 O15 124.99(17) . . . yes
O14 C18 C19 117.96(16) . . . yes
C110 C19 C114 120.04(18) . . . no
C18 C19 C110 120.43(17) . . . no
C18 C19 C114 119.52(17) . . . no
C19 C110 C111 119.79(18) . . . no
C110 C111 C112 120.0(2) . . . no
C111 C112 C113 120.4(2) . . . no
C12 C13 H13 120.10 . . . no
C112 C113 C114 119.91(19) . . . no
C14 C13 H13 120.09 . . . no
C19 C114 C113 119.85(18) . . . no
C13 C14 H14 119.93 . . . no
C15 C14 H14 119.90 . . . no
C14 C15 H15 119.77 . . . no
C16 C15 H15 119.77 . . . no
C15 C16 H16 120.08 . . . no
C17 C16 H16 120.08 . . . no
N11 C116 C117 110.80(15) . . . yes
C16 C17 H17 119.98 . . . no
N12 C117 C116 111.33(15) . . . yes
C12 C17 H17 119.99 . . . no
N12 C119 C120 110.42(17) . . . yes
N13 C120 C119 109.56(16) . . . yes
N13 C122 C123 111.23(17) . . . yes
N11 C123 C122 110.70(17) . . . yes
N14 C125 C126 109.74(15) . . . yes
N15 C126 C125 110.02(15) . . . yes
N15 C128 C129 111.30(15) . . . yes
N16 C129 C128 110.66(16) . . . yes
N16 C131 C132 110.94(16) . . . yes
N14 C132 C131 111.06(18) . . . yes
C19 C110 H110 120.09 . . . no
C111 C110 H110 120.11 . . . no
C110 C111 H111 120.00 . . . no
C112 C111 H111 120.01 . . . no
C113 C112 H112 119.80 . . . no
C111 C112 H112 119.80 . . . no
C112 C113 H113 120.04 . . . no
C114 C113 H113 120.05 . . . no
C113 C114 H114 120.08 . . . no
C19 C114 H114 120.07 . . . no
N11 C115 H115" 109.47 . . . no
N11 C115 H115' 109.47 . . . no
H115' C115 H115 109.47 . . . no
N11 C115 H115 109.47 . . . no
H115' C115 H115" 109.48 . . . no
H115" C115 H115 109.47 . . . no
C117 C116 H116' 109.49 . . . no
N11 C116 H116' 109.48 . . . no
N11 C116 H116 109.48 . . . no
C117 C116 H116 109.49 . . . no
H116' C116 H116 108.07 . . . no
H117' C117 H117 107.99 . . . no
N12 C117 H117' 109.37 . . . no
N12 C117 H117 109.36 . . . no
C116 C117 H117' 109.36 . . . no
C116 C117 H117 109.37 . . . no
N12 C118 H118' 109.47 . . . no
H118' C118 H118" 109.47 . . . no
N12 C118 H118" 109.47 . . . no
N12 C118 H118 109.48 . . . no
H118' C118 H118 109.47 . . . no
H118" C118 H118 109.47 . . . no
N12 C119 H119 109.57 . . . no
N12 C119 H119' 109.57 . . . no
H119' C119 H119 108.11 . . . no
C120 C119 H119' 109.56 . . . no
C120 C119 H119 109.56 . . . no
H120' C120 H120 108.23 . . . no
N13 C120 H120' 109.76 . . . no
N13 C120 H120 109.76 . . . no
C119 C120 H120' 109.75 . . . no
C119 C120 H120 109.76 . . . no
N13 C121 H121' 109.46 . . . no
N13 C121 H121 109.48 . . . no
H121' C121 H121" 109.47 . . . no
N13 C121 H121" 109.49 . . . no
H121" C121 H121 109.49 . . . no
H121' C121 H121 109.45 . . . no
N13 C122 H122 109.39 . . . no
N13 C122 H122' 109.39 . . . no
C123 C122 H122 109.39 . . . no
H122' C122 H122 108.00 . . . no
C123 C122 H122' 109.38 . . . no
C122 C123 H123 109.51 . . . no
H123' C123 H123 108.08 . . . no
N11 C123 H123' 109.50 . . . no
N11 C123 H123 109.50 . . . no
C122 C123 H123' 109.51 . . . no
H124" C124 H124 109.47 . . . no
N14 C124 H124 109.48 . . . no
N14 C124 H124' 109.47 . . . no
N14 C124 H124" 109.46 . . . no
H124' C124 H124" 109.48 . . . no
H124' C124 H124 109.47 . . . no
N14 C125 H125' 109.72 . . . no
C126 C125 H125' 109.72 . . . no
C126 C125 H125 109.72 . . . no
N14 C125 H125 109.72 . . . no
H125' C125 H125 108.20 . . . no
H126' C126 H126 108.16 . . . no
C125 C126 H126 109.65 . . . no
N15 C126 H126' 109.67 . . . no
N15 C126 H126 109.66 . . . no
C125 C126 H126' 109.65 . . . no
N15 C127 H127' 109.46 . . . no
H127' C127 H127" 109.48 . . . no
N15 C127 H127" 109.47 . . . no
N15 C127 H127 109.46 . . . no
H127' C127 H127 109.48 . . . no
H127" C127 H127 109.47 . . . no
N15 C128 H128 109.38 . . . no
N15 C128 H128' 109.37 . . . no
H128' C128 H128 107.99 . . . no
C129 C128 H128' 109.37 . . . no
C129 C128 H128 109.37 . . . no
H129' C129 H129 108.08 . . . no
N16 C129 H129' 109.51 . . . no
N16 C129 H129 109.51 . . . no
C128 C129 H129' 109.51 . . . no
C128 C129 H129 109.52 . . . no
N16 C130 H130 109.50 . . . no
N16 C130 H130' 109.45 . . . no
N16 C130 H130" 109.47 . . . no
H130" C130 H130 109.50 . . . no
H130' C130 H130" 109.43 . . . no
H130' C130 H130 109.47 . . . no
N16 C131 H131' 109.45 . . . no
C132 C131 H131 109.46 . . . no
N16 C131 H131 109.45 . . . no
C132 C131 H131' 109.45 . . . no
H131' C131 H131 108.03 . . . no
H132' C132 H132 108.02 . . . no
N14 C132 H132' 109.42 . . . no
N14 C132 H132 109.43 . . . no
C131 C132 H132' 109.43 . . . no
C131 C132 H132 109.43 . . . no

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
O12 Mn11 O11 Mn12 -54.11(9) . . . . no
O14 Mn11 O11 Mn12 43.34(9) . . . . no
N11 Mn11 O11 Mn12 -143.32(8) . . . . no
N13 Mn11 O11 Mn12 136.71(8) . . . . no
O11 Mn11 O12 C11 28.88(17) . . . . no
O14 Mn11 O12 C11 -67.83(17) . . . . no
N11 Mn11 O12 C11 125.51(17) . . . . no
N12 Mn11 O12 C11 -153.85(17) . . . . no
O11 Mn11 O14 C18 -2.85(15) . . . . no
O12 Mn11 O14 C18 93.59(15) . . . . no
N12 Mn11 O14 C18 -178.56(15) . . . . no
N13 Mn11 O14 C18 -98.36(15) . . . . no
O11 Mn11 N11 C115 35.65(13) . . . . no
O11 Mn11 N11 C116 153.04(11) . . . . no
O11 Mn11 N11 C123 -86.80(12) . . . . no
O12 Mn11 N11 C115 -59.88(13) . . . . no
O12 Mn11 N11 C116 57.52(11) . . . . no
O12 Mn11 N11 C123 177.67(12) . . . . no
N12 Mn11 N11 C115 -148.41(13) . . . . no
N12 Mn11 N11 C116 -31.01(11) . . . . no
N12 Mn11 N11 C123 89.14(13) . . . . no
N13 Mn11 N11 C115 129.69(13) . . . . no
N13 Mn11 N11 C116 -112.91(11) . . . . no
N13 Mn11 N11 C123 7.24(12) . . . . no
O12 Mn11 N12 C117 -81.24(12) . . . . no
O12 Mn11 N12 C118 41.88(13) . . . . no
O12 Mn11 N12 C119 159.22(13) . . . . no
O14 Mn11 N12 C117 -178.16(12) . . . . no
O14 Mn11 N12 C118 -55.04(13) . . . . no
O14 Mn11 N12 C119 62.31(12) . . . . no
N11 Mn11 N12 C117 7.56(12) . . . . no
N11 Mn11 N12 C118 130.68(13) . . . . no
N11 Mn11 N12 C119 -111.97(13) . . . . no
N13 Mn11 N12 C117 88.36(12) . . . . no
N13 Mn11 N12 C118 -148.52(14) . . . . no
N13 Mn11 N12 C119 -31.17(13) . . . . no
O11 Mn11 N13 C120 -175.79(14) . . . . no
O11 Mn11 N13 C121 -54.12(15) . . . . no
O11 Mn11 N13 C122 64.02(12) . . . . no
O14 Mn11 N13 C120 -79.54(14) . . . . no
O14 Mn11 N13 C121 42.13(14) . . . . no
O14 Mn11 N13 C122 160.27(12) . . . . no
N11 Mn11 N13 C120 88.30(14) . . . . no
N11 Mn11 N13 C121 -150.02(15) . . . . no
N11 Mn11 N13 C122 -31.89(12) . . . . no
N12 Mn11 N13 C120 6.17(13) . . . . no
N12 Mn11 N13 C121 127.85(15) . . . . no
N12 Mn11 N13 C122 -114.02(12) . . . . no
O13 Mn12 O11 Mn11 43.89(9) . . . . no
O15 Mn12 O11 Mn11 -53.97(8) . . . . no
N14 Mn12 O11 Mn11 137.46(8) . . . . no
N16 Mn12 O11 Mn11 -142.37(8) . . . . no
O11 Mn12 O13 C11 -0.10(17) . . . . no
O15 Mn12 O13 C11 95.65(17) . . . . no
N14 Mn12 O13 C11 -95.83(17) . . . . no
N15 Mn12 O13 C11 -175.89(17) . . . . no
O11 Mn12 O15 C18 34.15(16) . . . . no
O13 Mn12 O15 C18 -61.79(16) . . . . no
N15 Mn12 O15 C18 -147.84(16) . . . . no
N16 Mn12 O15 C18 131.71(16) . . . . no
O11 Mn12 N14 C124 -53.43(13) . . . . no
O11 Mn12 N14 C125 -174.40(11) . . . . no
O11 Mn12 N14 C132 64.88(12) . . . . no
O13 Mn12 N14 C124 42.12(13) . . . . no
O13 Mn12 N14 C125 -78.85(12) . . . . no
O13 Mn12 N14 C132 160.42(12) . . . . no
N15 Mn12 N14 C124 127.76(13) . . . . no
N15 Mn12 N14 C125 6.79(11) . . . . no
N15 Mn12 N14 C132 -113.94(12) . . . . no
N16 Mn12 N14 C124 -150.30(14) . . . . no
N16 Mn12 N14 C125 88.73(12) . . . . no
N16 Mn12 N14 C132 -32.00(12) . . . . no
O13 Mn12 N15 C126 62.10(11) . . . . no
O13 Mn12 N15 C127 -55.77(12) . . . . no
O13 Mn12 N15 C128 -178.17(13) . . . . no
O15 Mn12 N15 C126 159.53(11) . . . . no
O15 Mn12 N15 C127 41.66(12) . . . . no
O15 Mn12 N15 C128 -80.75(13) . . . . no
N14 Mn12 N15 C126 -31.64(11) . . . . no
N14 Mn12 N15 C127 -149.51(12) . . . . no
N14 Mn12 N15 C128 88.09(13) . . . . no
N16 Mn12 N15 C126 -112.58(12) . . . . no
N16 Mn12 N15 C127 129.56(12) . . . . no
N16 Mn12 N15 C128 7.15(12) . . . . no
O11 Mn12 N16 C129 153.23(11) . . . . no
O11 Mn12 N16 C130 36.05(15) . . . . no
O11 Mn12 N16 C131 -86.92(13) . . . . no
O15 Mn12 N16 C129 58.48(11) . . . . no
O15 Mn12 N16 C130 -58.70(15) . . . . no
O15 Mn12 N16 C131 178.33(13) . . . . no
N14 Mn12 N16 C129 -112.64(12) . . . . no
N14 Mn12 N16 C130 130.18(15) . . . . no
N14 Mn12 N16 C131 7.21(12) . . . . no
N15 Mn12 N16 C129 -30.85(11) . . . . no
N15 Mn12 N16 C130 -148.02(15) . . . . no
N15 Mn12 N16 C131 89.00(13) . . . . no
Mn11 O12 C11 O13 7.6(3) . . . . no
Mn11 O12 C11 C12 -170.13(13) . . . . no
Mn12 O13 C11 O12 -25.0(3) . . . . no
Mn12 O13 C11 C12 152.71(14) . . . . no
Mn11 O14 C18 O15 -16.9(3) . . . . no
Mn11 O14 C18 C19 162.39(12) . . . . no
Mn12 O15 C18 O14 -2.0(3) . . . . no
Mn12 O15 C18 C19 178.75(12) . . . . no
Mn11 N11 C116 C117 50.28(16) . . . . no
C115 N11 C116 C117 169.27(16) . . . . no
C123 N11 C116 C117 -68.0(2) . . . . no
Mn11 N11 C123 C122 19.30(19) . . . . no
C115 N11 C123 C122 -104.26(19) . . . . no
C116 N11 C123 C122 133.25(18) . . . . no
Mn11 N12 C117 C116 17.79(18) . . . . no
C118 N12 C117 C116 -106.72(17) . . . . no
C119 N12 C117 C116 134.16(16) . . . . no
Mn11 N12 C119 C120 53.51(17) . . . . no
C117 N12 C119 C120 -67.14(19) . . . . no
C118 N12 C119 C120 173.16(16) . . . . no
Mn11 N13 C120 C119 20.60(19) . . . . no
C121 N13 C120 C119 -102.61(19) . . . . no
C122 N13 C120 C119 135.10(17) . . . . no
Mn11 N13 C122 C123 53.93(17) . . . . no
C120 N13 C122 C123 -64.5(2) . . . . no
C121 N13 C122 C123 173.49(16) . . . . no
Mn12 N14 C125 C126 19.73(17) . . . . no
C124 N14 C125 C126 -102.63(18) . . . . no
C132 N14 C125 C126 135.14(16) . . . . no
Mn12 N14 C132 C131 53.94(16) . . . . no
C124 N14 C132 C131 173.16(16) . . . . no
C125 N14 C132 C131 -65.2(2) . . . . no
Mn12 N15 C126 C125 53.21(15) . . . . no
C127 N15 C126 C125 172.24(15) . . . . no
C128 N15 C126 C125 -67.95(19) . . . . no
Mn12 N15 C128 C129 18.4(2) . . . . no
C126 N15 C128 C129 135.43(17) . . . . no
C127 N15 C128 C129 -104.86(18) . . . . no
Mn12 N16 C129 C128 50.37(16) . . . . no
C130 N16 C129 C128 170.20(16) . . . . no
C131 N16 C129 C128 -67.1(2) . . . . no
Mn12 N16 C131 C132 19.29(19) . . . . no
C129 N16 C131 C132 132.64(17) . . . . no
C130 N16 C131 C132 -105.27(19) . . . . no
O13 C11 C12 C17 -171.63(19) . . . . no
O12 C11 C12 C13 -177.00(19) . . . . no
O12 C11 C12 C17 6.3(3) . . . . no
O13 C11 C12 C13 5.1(3) . . . . no
C11 C12 C17 C16 174.76(19) . . . . no
C11 C12 C13 C14 -175.1(2) . . . . no
C17 C12 C13 C14 1.6(3) . . . . no
C13 C12 C17 C16 -2.0(3) . . . . no
C12 C13 C14 C15 0.1(4) . . . . no
C13 C14 C15 C16 -1.5(4) . . . . no
C14 C15 C16 C17 1.2(3) . . . . no
C15 C16 C17 C12 0.6(3) . . . . no
O15 C18 C19 C110 -171.08(17) . . . . no
O14 C18 C19 C110 9.6(3) . . . . no
O14 C18 C19 C114 -171.11(17) . . . . no
O15 C18 C19 C114 8.2(3) . . . . no
C114 C19 C110 C111 0.7(3) . . . . no
C18 C19 C110 C111 179.95(18) . . . . no
C110 C19 C114 C113 -1.2(3) . . . . no
C18 C19 C114 C113 179.55(17) . . . . no
H110 C110 C111 C112 -179.56 . . . . no
C19 C110 C111 H111 -179.56 . . . . no
H110 C110 C111 H111 0.44 . . . . no
H111 C111 C112 C113 178.93 . . . . no
C110 C111 C112 H112 178.94 . . . . no
H111 C111 C112 H112 -1.06 . . . . no
H112 C112 C113 C114 -179.43 . . . . no
H112 C112 C113 H113 0.56 . . . . no
C111 C112 C113 H113 -179.43 . . . . no
H113 C113 C114 H114 0.56 . . . . no
C112 C113 C114 H114 -179.45 . . . . no
H113 C113 C114 C19 -179.45 . . . . no
N11 C116 C117 H117' -168.67 . . . . no
N11 C116 C117 H117 73.26 . . . . no
H116' C116 C117 N12 -168.55 . . . . no
H116' C116 C117 H117' 70.49 . . . . no
H116' C116 C117 H117 -47.58 . . . . no
H116 C116 C117 N12 73.15 . . . . no
H116 C116 C117 H117' -47.81 . . . . no
H116 C116 C117 H117 -165.88 . . . . no
N12 C119 C120 H120' -170.53 . . . . no
N12 C119 C120 H120 70.65 . . . . no
H119' C119 C120 N13 -170.73 . . . . no
H119' C119 C120 H120' 68.69 . . . . no
H119' C119 C120 H120 -50.13 . . . . no
H119 C119 C120 N13 70.83 . . . . no
H119 C119 C120 H120' -49.76 . . . . no
H119 C119 C120 H120 -168.58 . . . . no
N13 C122 C123 H123' -171.58 . . . . no
N13 C122 C123 H123 70.08 . . . . no
H122' C122 C123 N11 -171.70 . . . . no
H122' C122 C123 H123' 67.47 . . . . no
H122' C122 C123 H123 -50.87 . . . . no
H122 C122 C123 N11 70.20 . . . . no
H122 C122 C123 H123' -50.63 . . . . no
H122 C122 C123 H123 -168.97 . . . . no
N14 C125 C126 H126' -169.63 . . . . no
N14 C125 C126 H126 71.75 . . . . no
H125' C125 C126 N15 -169.56 . . . . no
H125' C125 C126 H126' 69.74 . . . . no
H125' C125 C126 H126 -48.88 . . . . no
H125 C125 C126 N15 71.69 . . . . no
H125 C125 C126 H126' -49.00 . . . . no
H125 C125 C126 H126 -167.63 . . . . no
N15 C128 C129 H129' -169.12 . . . . no
N15 C128 C129 H129 72.52 . . . . no
H128' C128 C129 N16 -169.26 . . . . no
H128' C128 C129 H129' 69.92 . . . . no
H128' C128 C129 H129 -48.44 . . . . no
H128 C128 C129 N16 72.66 . . . . no
H128 C128 C129 H129' -48.16 . . . . no
H128 C128 C129 H129 -166.52 . . . . no
N16 C131 C132 H132' -171.46 . . . . no
N16 C131 C132 H132 70.36 . . . . no
H131' C131 C132 N14 -171.44 . . . . no
H131' C131 C132 H132' 67.65 . . . . no
H131' C131 C132 H132 -50.52 . . . . no
H131 C131 C132 N14 70.33 . . . . no
H131 C131 C132 H132' -50.58 . . . . no
H131 C131 C132 H132 -168.75 . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F22 C128 3.270(2) . 2_656 no
F23 C125 3.321(2) . 2_656 no
F23 C126 3.343(2) . 1_564 no
F24 C115 3.345(3) . 2_566 no
F24 C13 3.359(2) . 1_564 no
F24 C126 3.316(2) . 1_564 no
F25 C118 3.026(3) . 2_666 no
F25 C126 3.324(2) . 1_564 no
F26 C14 3.361(2) . 1_564 no
F26 C110 3.312(2) . 2_666 no
F31 C129 3.248(3) . 2_656 no
F31 C128 3.348(3) . 2_656 no
F32 C112 3.208(3) . 1_455 no
F36 C120 3.331(2) . 2_566 no
F36 C117 3.339(2) . 2_566 no
F21 H128 2.5469 . 2_656 no
F21 H125 2.6015 . 2_656 no
F21 H131 2.4793 . 2_656 no
F22 H128 2.6152 . 2_656 no
F22 H123 2.8561 . 2_566 no
F22 H116' 2.7103 . 2_566 no
F23 H128 2.8174 . 2_656 no
F23 H126' 2.7858 . 1_564 no
F23 H125 2.7126 . 2_656 no
F23 H126' 2.6997 . 2_656 no
F24 H115" 2.4607 . 2_566 no
F24 H126 2.7352 . 1_564 no
F24 H116' 2.5285 . 2_566 no
F24 H125' 2.6903 . 1_564 no
F25 H126 2.7802 . 1_564 no
F25 H118 2.7132 . 2_666 no
F26 H110 2.7806 . 2_666 no
F26 H14 2.5949 . 1_564 no
F31 H114 2.5792 . 2_656 no
F31 H129 2.6101 . 2_656 no
F31 H128' 2.6640 . 2_656 no
F31 H121" 2.6011 . . no
F32 H122' 2.4429 . . no
F32 H112 2.4722 . 1_455 no
F33 H112 2.7565 . 1_455 no
F33 H16 2.6962 . 1_554 no
F34 H119' 2.4195 . 2_566 no
F35 H128' 2.8317 . 2_656 no
F36 H117 2.4734 . 2_566 no
F36 H120 2.6625 . 2_566 no
F36 H119' 2.7099 . 2_566 no
O11 O14 2.892(2) . . no
O11 O15 2.831(2) . . no
O11 O12 2.8466(18) . . no
O11 O13 2.8876(19) . . no
O11 C11 3.168(2) . . no
O11 C18 3.186(2) . . no
O11 C115 3.185(3) . . no
O11 N11 3.047(2) . . no
O11 N13 2.985(2) . . no
O11 N14 2.981(2) . . no
O11 N16 3.081(2) . . no
O11 C132 3.250(2) . . no
O11 C122 3.235(3) . . no
O11 C124 3.263(2) . . no
O11 C121 3.288(2) . . no
O11 C130 3.250(2) . . no
O12 N12 2.889(2) . . no
O12 C115 3.271(3) . . no
O12 N11 2.983(2) . . no
O12 Mn12 3.4081(13) . . no
O12 O11 2.8466(18) . . no
O12 C116 3.064(2) . . no
O12 C118 2.949(2) . . no
O12 O14 3.0612(19) . . no
O13 O11 2.8876(19) . . no
O13 Mn11 3.2940(14) . . no
O13 O15 3.0808(18) . . no
O13 C124 3.174(3) . . no
O13 C126 3.040(2) . . no
O13 N15 2.872(2) . . no
O13 C127 3.050(2) . . no
O13 N14 3.108(2) . . no
O14 C119 3.038(2) . . no
O14 N12 2.868(2) . . no
O14 N13 3.104(2) . . no
O14 C118 3.063(2) . . no
O14 O11 2.892(2) . . no
O14 Mn12 3.3047(14) . . no
O14 O12 3.0612(19) . . no
O14 C121 3.188(3) . . no
O15 O13 3.0808(18) . . no
O15 Mn11 3.3863(14) . . no
O15 N16 2.967(2) . . no
O15 C130 3.257(3) . . no
O15 N15 2.899(2) . . no
O15 O11 2.831(2) . . no
O15 C129 3.058(2) . . no
O15 C127 2.937(2) . . no
O11 H132 2.7888 . . no
O11 H121 2.7712 . . no
O11 H122 2.7681 . . no
O11 H124 2.7275 . . no
O11 H115' 2.8333 . . no
O11 H130' 2.8828 . . no
O12 H17 2.4573 . . no
O12 H118' 2.4827 . . no
O12 H115 2.6929 . . no
O12 H116 2.5475 . . no
O13 H127 2.4260 . . no
O13 H124' 2.6997 . . no
O13 H13 2.5206 . . no
O13 H126 2.4953 . . no
O14 H121' 2.7042 . . no
O14 H110 2.5073 . . no
O14 H118 2.4550 . . no
O14 H119 2.4921 . . no
O15 H114 2.4598 . . no
O15 H127' 2.4778 . . no
O15 H130 2.6923 . . no
O15 H129 2.5396 . . no
N11 C117 2.470(3) . . no
N11 N13 2.849(2) . . no
N11 O11 3.047(2) . . no
N11 O12 2.983(2) . . no
N11 N12 2.827(2) . . no
N11 C122 2.478(3) . . no
N12 C120 2.472(3) . . no
N12 O14 2.868(2) . . no
N12 O12 2.889(2) . . no
N12 C116 2.497(3) . . no
N12 N11 2.827(2) . . no
N12 N13 2.800(2) . . no
N13 N11 2.849(2) . . no
N13 O14 3.104(2) . . no
N13 O11 2.985(2) . . no
N13 N12 2.800(2) . . no
N13 C119 2.457(3) . . no
N13 C123 2.484(3) . . no
N14 O11 2.981(2) . . no
N14 O13 3.108(2) . . no
N14 N15 2.783(2) . . no
N14 N16 2.850(2) . . no
N14 C126 2.460(3) . . no
N14 C128 3.434(3) . . no
N14 C131 2.480(3) . . no
N15 O13 2.872(2) . . no
N15 O15 2.899(2) . . no
N15 N14 2.783(2) . . no
N15 N16 2.825(2) . . no
N15 C125 2.461(3) . . no
N15 C129 2.493(2) . . no
N16 N14 2.850(2) . . no
N16 C128 2.466(3) . . no
N16 C132 2.486(3) . . no
N16 N15 2.825(2) . . no
N16 O11 3.081(2) . . no
N16 O15 2.967(2) . . no
C11 C124 3.516(3) . . no
C13 F24 3.359(2) . 1_546 no
C14 C19 3.584(3) . 2_657 no
C14 F26 3.361(2) . 1_546 no
C15 C19 3.551(3) . 2_657 no
C15 C127 3.327(3) . 2_657 no
C15 C114 3.558(3) . 2_657 no
C16 C127 3.236(3) . 2_657 no
C18 C121 3.566(3) . . no
C19 C14 3.584(3) . 2_657 no
C19 C15 3.551(3) . 2_657 no
C110 F26 3.312(2) . 2_666 no
C11 H124' 2.9577 . . no
C112 F32 3.208(3) . 1_655 no
C112 C130 3.551(3) . 2_656 no
C13 H115" 3.0394 . 2_557 no
C113 C130 3.472(3) . 2_656 no
C14 H115" 3.0326 . 2_557 no
C114 C130 3.568(3) . 2_656 no
C114 C15 3.558(3) . 2_657 no
C15 H127 3.0706 . 2_657 no
C15 H127' 2.8208 . 2_657 no
C15 H115' 2.9654 . 2_557 no
C115 F24 3.345(3) . 2_566 no
C16 H127' 2.9634 . 2_657 no
C16 H127 3.0732 . 2_657 no
C17 H124" 3.0639 . 2_557 no
C117 F36 3.339(2) . 2_566 no
C118 F25 3.026(3) . 2_666 no
C18 H121' 2.9938 . . no
C19 H15 2.9621 . 2_657 no
C19 H14 3.0203 . 2_657 no
C120 F36 3.331(2) . 2_566 no
C121 C18 3.566(3) . . no
C124 C11 3.516(3) . . no
C125 F23 3.321(2) . 2_656 no
C126 F24 3.316(2) . 1_546 no
C126 F25 3.324(2) . 1_546 no
C126 F23 3.343(2) . 1_546 no
C127 C16 3.236(3) . 2_657 no
C127 C15 3.327(3) . 2_657 no
C128 F22 3.270(2) . 2_656 no
C128 F31 3.348(3) . 2_656 no
C129 F31 3.248(3) . 2_656 no
C130 C112 3.551(3) . 2_656 no
C130 C113 3.472(3) . 2_656 no
C130 C114 3.568(3) . 2_656 no
C110 H130" 2.9826 . 2_656 no
C110 H14 3.0468 . 2_657 no
C111 H130" 2.9901 . 2_656 no
C112 H113 3.0076 . 2_756 no
C112 H130' 3.0556 . 2_656 no
C113 H130' 2.8875 . 2_656 no
C114 H15 2.7462 . 2_657 no
C115 H124 2.6521 . . no
C117 H120 2.7347 . . no
C117 H123 2.6532 . . no
C120 H117 2.5821 . . no
C120 H123 2.7590 . . no
C123 H120 2.5989 . . no
C123 H117 2.8125 . . no
C124 H115 3.0980 . . no
C125 H131 2.7632 . . no
C125 H128 2.5719 . . no
C126 H124' 3.0925 . . no
C128 H125 2.7331 . . no
C128 H131 2.6414 . . no
C130 H121 2.7089 . . no
C131 H128 2.7932 . . no
C131 H125 2.6055 . . no
H115' C15 2.9654 . 2_557 no
H115' H124 2.2195 . . no
H115' O11 2.8333 . . no
H115' H123' 2.3944 . . no
H115" F24 2.4607 . 2_566 no
H115" H116' 2.4976 . . no
H115" H123' 2.3474 . . no
H115" H124' 2.5543 . 2_557 no
H115" C13 3.0394 . 2_557 no
H115" C14 3.0326 . 2_557 no
H116' H115" 2.4976 . . no
H116' F24 2.5285 . 2_566 no
H116' H123 2.4184 . . no
H116' F22 2.7103 . 2_566 no
H117' H118' 2.4138 . . no
H117' H118" 2.3280 . . no
H118' H117' 2.4138 . . no
H118' O12 2.4827 . . no
H118" H117' 2.3280 . . no
H118" H119' 2.4498 . . no
H119' H118" 2.4498 . . no
H119' H117 2.3929 . . no
H119' F36 2.7099 . 2_566 no
H119' F34 2.4195 . 2_566 no
H120' H121" 2.3167 . . no
H120' H121' 2.4235 . . no
H121' C18 2.9938 . . no
H121' H120' 2.4235 . . no
H121' O14 2.7042 . . no
H121" H122' 2.4799 . . no
H121" F31 2.6011 . . no
H121" H120' 2.3167 . . no
H122' H121" 2.4799 . . no
H122' H120 2.4821 . . no
H122' F32 2.4429 . . no
H123' H115' 2.3944 . . no
H123' H115" 2.3474 . . no
H13 O13 2.5206 . . no
H13 H126 2.4773 . . no
H124' O13 2.6997 . . no
H124' C11 2.9577 . . no
H124' C126 3.0925 . . no
H124' H125' 2.3901 . . no
H124' H115" 2.5543 . 2_557 no
H14 F26 2.5949 . 1_546 no
H14 C19 3.0203 . 2_657 no
H14 C110 3.0468 . 2_657 no
H124" H125' 2.3278 . . no
H124" H132' 2.4682 . . no
H124" C17 3.0639 . 2_557 no
H15 C19 2.9621 . 2_657 no
H15 C114 2.7462 . 2_657 no
H125' F24 2.6903 . 1_546 no
H125' H124' 2.3901 . . no
H125' H124" 2.3278 . . no
H16 F33 2.6962 . 1_556 no
H126' F23 2.7858 . 1_546 no
H126' H127" 2.4582 . . no
H126' H128 2.3817 . . no
H126' F23 2.6997 . 2_656 no
H17 O12 2.4573 . . no
H17 H116 2.5065 . . no
H127' C16 2.9634 . 2_657 no
H127' H128' 2.4034 . . no
H127' C15 2.8208 . 2_657 no
H127' O15 2.4778 . . no
H127" H126' 2.4582 . . no
H127" H128' 2.3358 . . no
H128' H127' 2.4034 . . no
H128' H127" 2.3358 . . no
H128' F35 2.8317 . 2_656 no
H128' F31 2.6640 . 2_656 no
H129' H131 2.4277 . . no
H129' H130" 2.4850 . . no
H130' H131' 2.4103 . . no
H130' H121 2.2407 . . no
H130' O11 2.8828 . . no
H130' C113 2.8875 . 2_656 no
H130' C112 3.0556 . 2_656 no
H130" C110 2.9826 . 2_656 no
H130" H131' 2.3297 . . no
H130" H129' 2.4850 . . no
H130" C111 2.9901 . 2_656 no
H131' H130' 2.4103 . . no
H131' H130" 2.3297 . . no
H132' H125 2.4719 . . no
H132' H124" 2.4682 . . no
H110 O14 2.5073 . . no
H110 F26 2.7806 . 2_666 no
H112 F32 2.4722 . 1_655 no
H112 F33 2.7565 . 1_655 no
H112 H113 2.3222 . 2_756 no
H113 H112 2.3222 . 2_756 no
H113 C112 3.0076 . 2_756 no
H114 H129 2.5788 . . no
H114 O15 2.4598 . . no
H114 F31 2.5792 . 2_656 no
H115 H116 2.3487 . . no
H115 C124 3.0980 . . no
H115 O12 2.6929 . . no
H115 H124 2.2494 . . no
H116 O12 2.5475 . . no
H116 H17 2.5065 . . no
H116 H115 2.3487 . . no
H117 C120 2.5821 . . no
H117 C123 2.8125 . . no
H117 H119' 2.3929 . . no
H117 H120 2.0572 . . no
H117 H123 2.1577 . . no
H117 F36 2.4734 . 2_566 no
H118 O14 2.4550 . . no
H118 H119 2.3835 . . no
H118 F25 2.7132 . 2_666 no
H119 O14 2.4921 . . no
H119 H118 2.3835 . . no
H120 F36 2.6625 . 2_566 no
H120 H122' 2.4821 . . no
H120 C117 2.7347 . . no
H120 C123 2.5989 . . no
H120 H117 2.0572 . . no
H120 H123 2.0720 . . no
H121 O11 2.7712 . . no
H121 H130' 2.2407 . . no
H121 H122 2.3739 . . no
H121 C130 2.7089 . . no
H121 H130 2.3357 . . no
H122 H121 2.3739 . . no
H122 O11 2.7681 . . no
H123 H116' 2.4184 . . no
H123 C120 2.7590 . . no
H123 C117 2.6532 . . no
H123 F22 2.8561 . 2_566 no
H123 H117 2.1577 . . no
H123 H120 2.0720 . . no
H124 H115 2.2494 . . no
H124 O11 2.7275 . . no
H124 C115 2.6521 . . no
H124 H115' 2.2195 . . no
H124 H132 2.3894 . . no
H125 F23 2.7126 . 2_656 no
H125 C128 2.7331 . . no
H125 C131 2.6055 . . no
H125 H132' 2.4719 . . no
H125 H128 2.0514 . . no
H125 H131 2.0809 . . no
H125 F21 2.6015 . 2_656 no
H126 F25 2.7802 . 1_546 no
H126 O13 2.4953 . . no
H126 F24 2.7352 . 1_546 no
H126 H127 2.4021 . . no
H126 H13 2.4773 . . no
H127 H126 2.4021 . . no
H127 O13 2.4260 . . no
H127 C16 3.0732 . 2_657 no
H127 C15 3.0706 . 2_657 no
H128 F23 2.8174 . 2_656 no
H128 F22 2.6152 . 2_656 no
H128 C125 2.5719 . . no
H128 C131 2.7932 . . no
H128 H126' 2.3817 . . no
H128 H125 2.0514 . . no
H128 H131 2.1374 . . no
H128 F21 2.5469 . 2_656 no
H129 O15 2.5396 . . no
H129 H114 2.5788 . . no
H129 H130 2.3212 . . no
H129 F31 2.6101 . 2_656 no
H130 O15 2.6923 . . no
H130 H121 2.3357 . . no
H130 H129 2.3212 . . no
H131 C125 2.7632 . . no
H131 C128 2.6414 . . no
H131 H129' 2.4277 . . no
H131 H125 2.0809 . . no
H131 H128 2.1374 . . no
H131 F21 2.4793 . 2_656 no
H132 O11 2.7888 . . no
H132 H124 2.3894 . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
C115 H115" F24 0.9800 2.4600 3.345(3) 150.00 2_566 yes
C116 H116' F24 0.9900 2.5300 3.374(3) 143.00 2_566 yes
C118 H118' O12 0.9800 2.4800 2.949(2) 109.00 . yes
C119 H119' F34 0.9900 2.4200 3.393(3) 168.00 2_566 yes
C122 H122' F32 0.9900 2.4400 3.408(3) 165.00 . yes
C127 H127' O15 0.9800 2.4800 2.937(2) 108.00 . yes
C112 H112 F32 0.9500 2.4700 3.208(3) 134.00 1_655 yes
C116 H116 O12 0.9900 2.5500 3.064(2) 112.00 . yes
C117 H117 F36 0.9900 2.4700 3.339(2) 146.00 2_566 yes
C118 H118 O14 0.9800 2.4500 3.063(2) 120.00 . yes
C119 H119 O14 0.9900 2.4900 3.038(2) 114.00 . yes
C126 H126 O13 0.9900 2.5000 3.040(2) 114.00 . yes
C127 H127 O13 0.9800 2.4300 3.050(2) 121.00 . yes
C128 H128 F21 0.9900 2.5500 3.503(2) 162.00 2_656 yes
C129 H129 O15 0.9900 2.5400 3.058(2) 112.00 . yes
C131 H131 F21 0.9900 2.4800 3.459(2) 170.00 2_656 yes

#===END of Crystallographic Information File