# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'K. Dunbar'
_publ_contact_author_address     
;
Department of Chemistry
Texas A & M University
College Station
College Station
TX
77842
UNITED STATES OF AMERICA
;

_publ_contact_author_email       DUNBAR@MAIL.CHEM.TAMU.EDU

_publ_section_title              
;
Conversion of a Porous Material Based on a
MnII-TCNQF4 Honeycomb Net to a Molecular Magnet
Upon Desolvation
;
loop_
_publ_author_name
'K. Dunbar'
'Abdellatif Chouai'
'Nazario Lopez'
'Andrey V. Prosvirin'
'Mikhail Shatruk'
'Hanhua Zhao.'

data_nl072
_database_code_depnum_ccdc_archive 'CCDC 619045'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;Manganese(ii) 2,3,5,6-Tetrafluoro-7,7,8,8-
Tetracyanoquinodimethane
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H61 F12 Mn2 N12 O15.50'
_chemical_formula_weight         1428.00

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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                   9.5382(17)
_cell_length_b                   14.957(3)
_cell_length_c                   23.021(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.399(3)
_cell_angle_gamma                90.00
_cell_volume                     3283.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'dark blue'
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1466
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8835
_exptl_absorpt_correction_T_max  0.9437
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28531
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         28.31
_reflns_number_total             7962
_reflns_number_gt                5098
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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.
One of the coordinated solvent sites is characterized by a mixed occupancy
by methanol and water molecules. Related to this is the disorder of the
interstitial methanol molecules in the vicinity of this site. The initial
refinement of the disorder demonstrated a strong correlation between
the site occupancy factors and atomic displacement parameters of the
disordered units. Consequently, after initial values of the site
occupancy factors were established, they were set to fixed values that
resulted in sensible ADPs in the final refinement.
;

_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^)+(0.0556P)^2^+6.3646P] where P=(Fo^2^+2Fc^2^)/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         7962
_refine_ls_number_parameters     486
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.1827
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.00707(7) 0.23916(4) 0.24952(2) 0.02572(17) Uani 1 1 d . . .
F1 F -0.0253(2) 0.16050(12) 0.55218(8) 0.0168(4) Uani 1 1 d . A .
F2 F -0.0456(2) 0.15204(12) 0.43932(8) 0.0177(4) Uani 1 1 d . . .
F3 F 0.3830(2) 0.48256(14) 0.14235(8) 0.0248(5) Uani 1 1 d . . .
F4 F 0.3054(2) 0.39026(13) -0.05230(8) 0.0202(4) Uani 1 1 d . . .
F5 F 0.3212(2) 0.55584(13) -0.08661(8) 0.0192(4) Uani 1 1 d . . .
F6 F 0.3995(2) 0.64781(14) 0.10805(8) 0.0253(5) Uani 1 1 d . . .
O1 O -0.0384(4) 0.3373(2) 0.31442(14) 0.0449(8) Uani 0.75 1 d PD A 3
O2 O 0.2300(4) 0.2517(2) 0.27311(13) 0.0478(9) Uani 1 1 d D A .
O3 O 0.0711(5) 0.1404(2) 0.18742(13) 0.0545(10) Uani 1 1 d D A .
O4 O -0.2144(4) 0.2280(3) 0.22636(13) 0.0482(9) Uani 1 1 d D A .
O1A O -0.0384(4) 0.3373(2) 0.31442(14) 0.0449(8) Uani 0.25 1 d PD A 6
O1S O 0.2973(10) 1.0393(6) 0.2198(3) 0.060(3) Uani 0.567(11) 1 d P B -1
H1S H 0.3331 1.0148 0.1909 0.072 Uiso 0.567(11) 1 calc PR B -1
O2S O 0.4252(5) 0.9857(2) 0.12835(17) 0.0699(13) Uani 1 1 d . . .
H2S H 0.4400 0.9413 0.1070 0.084 Uiso 1 1 calc R . .
O3S O 0.2081(10) 0.4590(3) 0.4447(2) 0.100(3) Uani 0.75 1 d PDU C -5
H3S H 0.2627 0.4180 0.4557 0.120 Uiso 0.75 1 calc PR C -5
O4S O 0.1577(9) 0.4565(6) 0.3331(3) 0.118(3) Uani 0.75 1 d P . .
H4S H 0.1712 0.4850 0.3642 0.141 Uiso 0.75 1 calc PR . .
O5S O 0.2264(10) 0.9820(8) 0.2148(4) 0.058(3) Uani 0.433(11) 1 d P B -2
H5S H 0.2614 0.9456 0.1914 0.069 Uiso 0.433(11) 1 calc PR B -2
O6S O 0.0477(16) 0.3886(10) 0.4237(6) 0.054(4) Uani 0.25 1 d P D -4
H6S H 0.1197 0.3752 0.4436 0.065 Uiso 0.25 1 calc PR D -4
N1 N -0.0153(4) 0.1285(2) 0.31015(14) 0.0396(10) Uani 1 1 d . A .
N2 N -0.0268(4) -0.1534(2) 0.31449(13) 0.0269(7) Uani 1 1 d . . .
N3 N 0.3813(4) 0.2830(2) 0.16978(15) 0.0357(9) Uani 1 1 d . . .
N4 N 0.2468(4) 0.2067(2) 0.00098(16) 0.0328(8) Uani 1 1 d . . .
N5 N 0.3018(4) 0.7551(2) -0.11202(15) 0.0298(8) Uani 1 1 d . . .
N6 N 0.4390(4) 0.8333(2) 0.05584(15) 0.0352(9) Uani 1 1 d . . .
C1 C -0.0179(4) 0.0668(3) 0.33970(14) 0.0220(8) Uani 1 1 d . . .
C2 C -0.0234(4) -0.0902(2) 0.34281(14) 0.0167(7) Uani 1 1 d . . .
C3 C -0.0207(3) -0.0099(2) 0.37388(13) 0.0141(7) Uani 1 1 d . A .
C4 C -0.0107(3) -0.0046(2) 0.43692(13) 0.0105(6) Uani 1 1 d . . .
C5 C -0.0214(3) 0.0750(2) 0.46800(13) 0.0114(6) Uani 1 1 d . A .
C6 C -0.0106(3) 0.0792(2) 0.52773(13) 0.0119(6) Uani 1 1 d . . .
C7 C 0.3603(4) 0.3094(3) 0.12371(17) 0.0247(8) Uani 1 1 d . . .
C8 C 0.2861(4) 0.2659(3) 0.02817(17) 0.0249(8) Uani 1 1 d . . .
C9 C 0.3343(4) 0.3366(2) 0.06539(15) 0.0201(8) Uani 1 1 d . . .
C10 C 0.3429(3) 0.4264(2) 0.04686(14) 0.0163(7) Uani 1 1 d . . .
C11 C 0.3271(3) 0.4532(2) -0.01135(14) 0.0158(7) Uani 1 1 d . . .
C12 C 0.3685(4) 0.4991(2) 0.08550(14) 0.0189(7) Uani 1 1 d . . .
C13 C 0.3766(3) 0.5847(2) 0.06754(14) 0.0182(7) Uani 1 1 d . . .
C14 C 0.3362(3) 0.5394(2) -0.02977(14) 0.0165(7) Uani 1 1 d . . .
C15 C 0.3619(3) 0.6115(2) 0.00869(14) 0.0167(7) Uani 1 1 d . . .
C16 C 0.3720(3) 0.7012(2) -0.01004(15) 0.0189(7) Uani 1 1 d . . .
C17 C 0.3320(4) 0.7285(2) -0.06719(16) 0.0214(8) Uani 1 1 d . . .
C18 C 0.4089(4) 0.7732(3) 0.02795(16) 0.0230(8) Uani 1 1 d . . .
C19 C -0.1114(11) 0.3340(5) 0.3661(3) 0.073(3) Uani 0.75 1 d PU A 3
H19A H -0.0454 0.3235 0.3987 0.110 Uiso 0.75 1 calc PR A 3
H19B H -0.1801 0.2853 0.3641 0.110 Uiso 0.75 1 calc PR A 3
H19C H -0.1601 0.3909 0.3718 0.110 Uiso 0.75 1 calc PR A 3
C20 C 0.3039(6) 0.2369(5) 0.3256(2) 0.0683(18) Uani 1 1 d . . .
H20A H 0.2382 0.2369 0.3577 0.102 Uiso 1 1 calc R A .
H20B H 0.3733 0.2845 0.3318 0.102 Uiso 1 1 calc R . .
H20C H 0.3518 0.1790 0.3241 0.102 Uiso 1 1 calc R . .
C21 C 0.0545(6) 0.1335(3) 0.12754(18) 0.0468(13) Uani 1 1 d . . .
H21A H 0.0176 0.1899 0.1119 0.070 Uiso 1 1 calc R A .
H21B H -0.0111 0.0850 0.1180 0.070 Uiso 1 1 calc R . .
H21C H 0.1455 0.1208 0.1104 0.070 Uiso 1 1 calc R . .
C22 C -0.3304(7) 0.2110(6) 0.2610(3) 0.098(3) Uani 1 1 d . . .
H22A H -0.3084 0.2290 0.3012 0.147 Uiso 1 1 calc R A .
H22B H -0.3524 0.1470 0.2599 0.147 Uiso 1 1 calc R . .
H22C H -0.4113 0.2452 0.2462 0.147 Uiso 1 1 calc R . .
C1S C 0.3038(6) 0.9807(4) 0.2672(2) 0.0517(16) Uani 0.567(11) 1 d P B -1
H1S1 H 0.3996 0.9795 0.2836 0.078 Uiso 0.567(11) 1 calc PR B -1
H1S2 H 0.2770 0.9205 0.2544 0.078 Uiso 0.567(11) 1 calc PR B -1
H1S3 H 0.2392 1.0010 0.2970 0.078 Uiso 0.567(11) 1 calc PR B -1
C2S C 0.4755(9) 1.0622(4) 0.1022(3) 0.097(3) Uani 1 1 d . . .
H2S1 H 0.4638 1.1134 0.1283 0.145 Uiso 1 1 calc R . .
H2S2 H 0.4232 1.0730 0.0657 0.145 Uiso 1 1 calc R . .
H2S3 H 0.5752 1.0545 0.0942 0.145 Uiso 1 1 calc R . .
C3S C 0.1988(12) 0.5208(5) 0.4871(4) 0.083(3) Uani 0.75 1 d PD C -5
H3S1 H 0.2893 0.5257 0.5079 0.125 Uiso 0.75 1 calc PR C -5
H3S2 H 0.1265 0.5028 0.5142 0.125 Uiso 0.75 1 calc PR C -5
H3S3 H 0.1739 0.5787 0.4698 0.125 Uiso 0.75 1 calc PR C -5
C4S C 0.2480(9) 0.4873(6) 0.2918(4) 0.073(3) Uani 0.75 1 d P . .
H4S1 H 0.2474 0.5528 0.2916 0.110 Uiso 0.75 1 calc PR . .
H4S2 H 0.2178 0.4651 0.2534 0.110 Uiso 0.75 1 calc PR . .
H4S3 H 0.3431 0.4659 0.3009 0.110 Uiso 0.75 1 calc PR . .
C5S C 0.3038(6) 0.9807(4) 0.2672(2) 0.0517(16) Uani 0.43 1 d P B -2
H5S1 H 0.3277 1.0420 0.2787 0.078 Uiso 0.433(11) 1 calc PR B -2
H5S2 H 0.3900 0.9462 0.2623 0.078 Uiso 0.433(11) 1 calc PR B -2
H5S3 H 0.2477 0.9529 0.2975 0.078 Uiso 0.433(11) 1 calc PR B -2
C6S C -0.073(2) 0.3864(16) 0.4600(9) 0.066(7) Uani 0.25 1 d P D -4
H6S1 H -0.0708 0.3319 0.4836 0.098 Uiso 0.25 1 calc PR D -4
H6S2 H -0.1587 0.3869 0.4355 0.098 Uiso 0.25 1 calc PR D -4
H6S3 H -0.0722 0.4389 0.4855 0.098 Uiso 0.25 1 calc PR D -4
H1 H 0.020(7) 0.378(4) 0.322(4) 0.079 Uiso 0.75 1 d PD E 3
H2 H 0.294(5) 0.257(4) 0.249(2) 0.079 Uiso 1 1 d D . .
H3 H 0.123(5) 0.098(3) 0.198(3) 0.079 Uiso 1 1 d D . .
H4 H -0.244(6) 0.238(4) 0.1922(11) 0.079 Uiso 1 1 d D . .
H1AB H -0.03(2) 0.341(16) 0.3542(13) 0.079 Uiso 0.25 1 d PD F 6
H1AA H -0.107(17) 0.374(12) 0.299(7) 0.079 Uiso 0.25 1 d PD G 6

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
Mn1 0.0436(4) 0.0213(3) 0.0125(3) 0.0068(2) 0.0060(2) 0.0097(3)
F1 0.0274(11) 0.0097(9) 0.0132(9) -0.0025(7) 0.0004(8) 0.0035(8)
F2 0.0292(11) 0.0114(9) 0.0126(9) 0.0025(7) 0.0013(8) 0.0023(8)
F3 0.0274(12) 0.0343(12) 0.0126(9) 0.0000(9) 0.0019(8) 0.0014(10)
F4 0.0205(11) 0.0205(11) 0.0195(10) -0.0090(8) 0.0000(8) -0.0013(8)
F5 0.0202(11) 0.0249(11) 0.0125(9) -0.0023(8) 0.0007(8) 0.0016(8)
F6 0.0308(12) 0.0271(12) 0.0180(10) -0.0115(9) 0.0036(9) -0.0015(9)
O1 0.068(3) 0.039(2) 0.0288(17) -0.0037(14) 0.0120(16) 0.0070(16)
O2 0.049(2) 0.069(2) 0.0260(16) 0.0159(16) 0.0009(14) 0.0131(18)
O3 0.112(3) 0.0318(19) 0.0197(15) 0.0024(13) 0.0121(17) 0.0254(19)
O4 0.044(2) 0.071(2) 0.0296(17) 0.0222(17) 0.0050(14) -0.0010(17)
O1A 0.068(3) 0.039(2) 0.0288(17) -0.0037(14) 0.0120(16) 0.0070(16)
O1S 0.081(7) 0.060(5) 0.041(4) 0.002(3) 0.016(4) 0.039(5)
O2S 0.125(4) 0.035(2) 0.052(2) -0.0205(17) 0.033(2) -0.011(2)
O3S 0.217(9) 0.031(3) 0.050(3) 0.017(3) -0.024(4) -0.003(4)
O4S 0.125(6) 0.154(8) 0.073(5) -0.033(5) -0.006(4) -0.037(6)
O5S 0.056(6) 0.080(8) 0.036(5) -0.007(4) 0.000(4) -0.028(5)
O6S 0.064(10) 0.049(9) 0.048(8) -0.007(7) -0.007(7) 0.020(8)
N1 0.078(3) 0.027(2) 0.0144(16) 0.0040(14) 0.0066(17) 0.0083(19)
N2 0.042(2) 0.0245(18) 0.0137(15) -0.0024(13) -0.0003(13) -0.0047(15)
N3 0.040(2) 0.038(2) 0.0301(19) 0.0102(16) 0.0117(16) 0.0056(17)
N4 0.032(2) 0.0250(19) 0.041(2) -0.0032(16) 0.0036(16) -0.0027(16)
N5 0.0304(19) 0.0290(19) 0.0302(19) 0.0052(15) 0.0023(14) 0.0001(15)
N6 0.048(2) 0.0219(18) 0.036(2) -0.0080(15) 0.0039(17) -0.0004(16)
C1 0.032(2) 0.024(2) 0.0101(16) -0.0035(15) 0.0023(14) -0.0001(16)
C2 0.0207(18) 0.0202(19) 0.0091(15) 0.0007(13) -0.0005(12) -0.0031(14)
C3 0.0194(17) 0.0131(16) 0.0098(14) 0.0011(12) 0.0001(12) 0.0001(14)
C4 0.0072(14) 0.0134(16) 0.0110(14) 0.0002(12) 0.0013(11) -0.0013(12)
C5 0.0124(16) 0.0099(15) 0.0119(15) 0.0017(12) -0.0005(12) 0.0000(12)
C6 0.0111(16) 0.0101(15) 0.0144(16) -0.0027(12) -0.0001(12) 0.0018(13)
C7 0.0188(19) 0.025(2) 0.031(2) 0.0047(17) 0.0089(15) 0.0028(15)
C8 0.0213(19) 0.024(2) 0.030(2) 0.0040(17) 0.0071(15) 0.0015(16)
C9 0.0151(17) 0.0204(19) 0.0251(18) -0.0023(15) 0.0067(14) 0.0009(14)
C10 0.0063(15) 0.0231(18) 0.0195(17) -0.0030(14) 0.0018(12) -0.0003(13)
C11 0.0094(16) 0.0205(18) 0.0175(16) -0.0053(14) 0.0012(12) -0.0002(13)
C12 0.0143(17) 0.029(2) 0.0132(15) -0.0019(14) 0.0025(12) 0.0040(15)
C13 0.0126(17) 0.0254(19) 0.0168(16) -0.0096(14) 0.0024(13) 0.0009(14)
C14 0.0127(16) 0.0234(19) 0.0134(16) -0.0027(13) 0.0028(12) 0.0031(14)
C15 0.0091(16) 0.0212(18) 0.0199(17) -0.0052(14) 0.0046(13) 0.0009(13)
C16 0.0128(17) 0.0204(18) 0.0236(18) -0.0048(14) 0.0049(13) 0.0006(14)
C17 0.0133(17) 0.0209(19) 0.030(2) -0.0018(16) 0.0056(14) -0.0017(14)
C18 0.0219(19) 0.0206(19) 0.0266(19) -0.0007(16) 0.0024(15) 0.0057(15)
C19 0.143(8) 0.037(4) 0.042(4) 0.007(3) 0.054(5) 0.023(5)
C20 0.054(3) 0.116(6) 0.034(3) 0.020(3) -0.007(2) 0.011(3)
C21 0.073(4) 0.045(3) 0.022(2) -0.001(2) 0.007(2) 0.017(3)
C22 0.059(4) 0.183(8) 0.053(4) 0.052(5) 0.017(3) 0.007(5)
C1S 0.056(3) 0.063(4) 0.036(3) 0.004(2) 0.001(2) 0.003(3)
C2S 0.145(7) 0.046(4) 0.100(6) 0.012(4) 0.002(5) -0.010(4)
C3S 0.145(9) 0.046(5) 0.058(5) 0.014(4) -0.025(5) -0.007(5)
C4S 0.079(6) 0.069(6) 0.070(6) 0.029(4) -0.024(5) -0.029(5)
C5S 0.056(3) 0.063(4) 0.036(3) 0.004(2) 0.001(2) 0.003(3)
C6S 0.067(16) 0.087(18) 0.042(12) 0.011(12) 0.011(11) 0.031(14)

_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 O1 2.146(3) . ?
Mn1 O3 2.154(3) . ?
Mn1 O4 2.173(4) . ?
Mn1 N1 2.179(3) . ?
Mn1 O2 2.190(4) . ?
Mn1 N2 2.191(3) 2 ?
F1 C6 1.349(3) . ?
F2 C5 1.346(4) . ?
F3 C12 1.336(4) . ?
F4 C11 1.344(4) . ?
F5 C14 1.336(4) . ?
F6 C13 1.342(4) . ?
O1 C19 1.394(7) . ?
O1 H1 0.837(10) . ?
O1 H1AB 0.920(10) . ?
O1 H1AA 0.919(10) . ?
O2 C20 1.402(6) . ?
O2 H2 0.840(10) . ?
O3 C21 1.387(5) . ?
O3 H3 0.841(10) . ?
O4 C22 1.403(6) . ?
O4 H4 0.842(10) . ?
O1S C1S 1.400(8) . ?
O1S H1S 0.8400 . ?
O2S C2S 1.385(7) . ?
O2S H2S 0.8400 . ?
O3S C3S 1.347(9) . ?
O3S H3S 0.8400 . ?
O4S C4S 1.378(10) . ?
O4S H4S 0.8400 . ?
O5S H5S 0.8400 . ?
O6S C6S 1.44(2) . ?
O6S H6S 0.8400 . ?
N1 C1 1.147(5) . ?
N2 C2 1.149(4) . ?
N2 Mn1 2.191(3) 2_545 ?
N3 C7 1.144(5) . ?
N4 C8 1.142(5) . ?
N5 C17 1.137(5) . ?
N6 C18 1.137(5) . ?
C1 C3 1.392(5) . ?
C2 C3 1.397(5) . ?
C3 C4 1.454(4) . ?
C4 C5 1.393(4) . ?
C4 C6 1.394(4) 3_556 ?
C5 C6 1.378(4) . ?
C6 C4 1.394(4) 3_556 ?
C7 C9 1.419(5) . ?
C8 C9 1.431(5) . ?
C9 C10 1.411(5) . ?
C10 C11 1.403(5) . ?
C10 C12 1.423(5) . ?
C11 C14 1.362(5) . ?
C12 C13 1.347(5) . ?
C13 C15 1.417(5) . ?
C14 C15 1.413(5) . ?
C15 C16 1.413(5) . ?
C16 C17 1.421(5) . ?
C16 C18 1.426(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H1AB 0.9(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?

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 Mn1 O3 175.01(16) . . ?
O1 Mn1 O4 90.66(14) . . ?
O3 Mn1 O4 94.27(16) . . ?
O1 Mn1 N1 92.79(13) . . ?
O3 Mn1 N1 86.46(12) . . ?
O4 Mn1 N1 89.39(14) . . ?
O1 Mn1 O2 88.86(14) . . ?
O3 Mn1 O2 86.22(15) . . ?
O4 Mn1 O2 179.44(15) . . ?
N1 Mn1 O2 90.91(14) . . ?
O1 Mn1 N2 89.37(12) . 2 ?
O3 Mn1 N2 91.50(12) . 2 ?
O4 Mn1 N2 89.42(12) . 2 ?
N1 Mn1 N2 177.55(13) . 2 ?
O2 Mn1 N2 90.30(13) . 2 ?
C19 O1 Mn1 133.1(4) . . ?
C19 O1 H1 100(6) . . ?
Mn1 O1 H1 120(6) . . ?
C19 O1 H1AB 37(10) . . ?
Mn1 O1 H1AB 135(10) . . ?
H1 O1 H1AB 72(10) . . ?
C19 O1 H1AA 89(10) . . ?
Mn1 O1 H1AA 108(10) . . ?
H1 O1 H1AA 96(10) . . ?
H1AB O1 H1AA 114(3) . . ?
C20 O2 Mn1 131.7(3) . . ?
C20 O2 H2 103(5) . . ?
Mn1 O2 H2 124(4) . . ?
C21 O3 Mn1 133.1(3) . . ?
C21 O3 H3 107(4) . . ?
Mn1 O3 H3 120(4) . . ?
C22 O4 Mn1 130.5(3) . . ?
C22 O4 H4 108(4) . . ?
Mn1 O4 H4 121(4) . . ?
C2S O2S H2S 109.5 . . ?
C4S O4S H4S 109.5 . . ?
C1 N1 Mn1 174.2(3) . . ?
C2 N2 Mn1 169.6(3) . 2_545 ?
N1 C1 C3 178.1(4) . . ?
N2 C2 C3 176.2(4) . . ?
C1 C3 C2 114.8(3) . . ?
C1 C3 C4 121.1(3) . . ?
C2 C3 C4 123.9(3) . . ?
C5 C4 C6 113.3(3) . 3_556 ?
C5 C4 C3 123.8(3) . . ?
C6 C4 C3 122.9(3) 3_556 . ?
F2 C5 C6 117.3(3) . . ?
F2 C5 C4 119.5(3) . . ?
C6 C5 C4 123.2(3) . . ?
F1 C6 C5 116.9(3) . . ?
F1 C6 C4 119.6(3) . 3_556 ?
C5 C6 C4 123.5(3) . 3_556 ?
N3 C7 C9 176.6(4) . . ?
N4 C8 C9 176.4(4) . . ?
C10 C9 C7 123.3(3) . . ?
C10 C9 C8 122.9(3) . . ?
C7 C9 C8 113.6(3) . . ?
C11 C10 C9 123.7(3) . . ?
C11 C10 C12 113.0(3) . . ?
C9 C10 C12 123.3(3) . . ?
F4 C11 C14 117.1(3) . . ?
F4 C11 C10 118.7(3) . . ?
C14 C11 C10 124.2(3) . . ?
F3 C12 C13 118.1(3) . . ?
F3 C12 C10 118.9(3) . . ?
C13 C12 C10 123.0(3) . . ?
F6 C13 C12 117.7(3) . . ?
F6 C13 C15 118.4(3) . . ?
C12 C13 C15 123.9(3) . . ?
F5 C14 C11 118.2(3) . . ?
F5 C14 C15 119.1(3) . . ?
C11 C14 C15 122.6(3) . . ?
C14 C15 C16 123.0(3) . . ?
C14 C15 C13 113.3(3) . . ?
C16 C15 C13 123.7(3) . . ?
C15 C16 C17 122.5(3) . . ?
C15 C16 C18 123.2(3) . . ?
C17 C16 C18 114.0(3) . . ?
N5 C17 C16 176.1(4) . . ?
N6 C18 C16 176.6(4) . . ?
O1 C19 H1AB 40(4) . . ?
H19A C19 H1AB 71.1 . . ?
H19B C19 H1AB 134.2 . . ?
H19C C19 H1AB 113.1 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.093