# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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data_calixMOM-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H52 Mn1.33 N0.33 O24.26 S4'
_chemical_formula_weight         1235.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I -4 3 d'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y+1/4, -x+3/4, -z+1/4'
'-x, -y+1/2, z'
'-y+1/4, x+1/4, -z+3/4'
'-x+1/4, z+1/4, -y+3/4'
'x, -y, -z+1/2'
'-x+3/4, -z+1/4, y+1/4'
'-z+3/4, -y+1/4, x+1/4'
'-x+1/2, y, -z'
'z+1/4, -y+3/4, -x+1/4'
'z, x, y'
'y, z, x'
'-y, -z+1/2, x'
'z, -x, -y+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'-y+3/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'
'x+1/4, -z+3/4, -y+1/4'
'x+1/4, z+1/4, y+1/4'
'-z+1/4, y+1/4, -x+3/4'
'z+1/4, y+1/4, x+1/4'
'x+1/2, y+1/2, z+1/2'
'y+3/4, -x+5/4, -z+3/4'
'-x+1/2, -y+1, z+1/2'
'-y+3/4, x+3/4, -z+5/4'
'-x+3/4, z+3/4, -y+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+5/4, -z+3/4, y+3/4'
'-z+5/4, -y+3/4, x+3/4'
'-x+1, y+1/2, -z+1/2'
'z+3/4, -y+5/4, -x+3/4'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1, z+1/2, -x+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+5/4, -x+3/4, z+3/4'
'y+3/4, x+3/4, z+3/4'
'x+3/4, -z+5/4, -y+3/4'
'x+3/4, z+3/4, y+3/4'
'-z+3/4, y+3/4, -x+5/4'
'z+3/4, y+3/4, x+3/4'

_cell_length_a                   27.0246(6)
_cell_length_b                   27.0246(6)
_cell_length_c                   27.0246(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     19736.9(8)
_cell_formula_units_Z            12
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      8.002
_cell_measurement_theta_max      136.805

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7677
_exptl_absorpt_coefficient_mu    3.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_T_max  0.6721
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'INCOATEC Imus micro-focus source'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19309
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         4.01
_diffrn_reflns_theta_max         69.06
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_number_total             2852
_reflns_number_gt                2600
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008), OLEX2 (2009)'
_computing_molecular_graphics    ?
_computing_publication_material  'OLEX2 (Dolomanov,2009)'

_refine_special_details          
; 

DFIX 1.5 C19 C11 C5 C11 C10 C11
DFIX 1.23 O8 C2
DFIX 1.32 N18 C2
DFIX 1.45 N18 C4 N18 C25
DFIX 1.45 C15B C13B C15A C13A
DFIX 1.26 O1A C15B O14B C15B O1B C15A O14A C15A
SADI 0.01 C12B C11 C12A C11 C11 C10A C11 C10B C2A C11 C2B C11
DANG 2.54 C10 C7
DANG 2.5 C5 C10
DANG 2.54 C7 C5
DANG 2.5 C19 C10
DANG 2.54 C19 C7
DANG 2.5 C5 C19
DANG 2.26 0.01 N18 O8
DANG 2.41 C4 C2
DANG 2.41 C25 C2
DANG 2.47 C4 C25
FLAT 0.04 O1B C15A C13A O14A
FLAT C4 C25 N18 C2 O8
FLAT 0.04 O14B C15B O1A C13B
EADP N18 O18A
EADP C15B C15A
EXYZ N18 O18A

 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^)+(0.1976P)^2^+23.2636P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_number_reflns         2852
_refine_ls_number_parameters     206
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.2916
_refine_ls_wR_factor_gt          0.2795
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.60089(15) 0.60089(15) 0.60089(15) 0.0803(12) Uani 0.8 3 d S T P . 1
S2 S 0.37839(10) 0.64064(7) 0.71529(9) 0.0770(8) Uani 1 1 d . . . . .
C1 C 0.3714(3) 0.5510(3) 0.6662(3) 0.0560(16) Uani 1 1 d . . . . .
O2 O 0.4197(2) 0.5421(2) 0.6777(2) 0.0659(14) Uani 1 1 d . . . . .
C3 C 0.3468(3) 0.5929(3) 0.6834(3) 0.0588(17) Uani 1 1 d . . . . .
C6 C 0.4059(3) 0.6124(3) 0.7680(3) 0.0609(18) Uani 1 1 d . . . . .
C7 C 0.2710(3) 0.5691(4) 0.6414(3) 0.073(2) Uani 1 1 d D . . . .
C8 C 0.2977(3) 0.6015(3) 0.6705(3) 0.067(2) Uani 1 1 d . . . . .
H8 H 0.2820 0.6307 0.6822 0.080 Uiso 1 1 calc R U . . .
C9 C 0.2950(3) 0.5271(4) 0.6266(3) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.2771 0.5032 0.6080 0.081 Uiso 1 1 calc R U . . .
C11 C 0.2166(4) 0.5793(4) 0.6293(5) 0.102(4) Uani 1 1 d D . . . .
C12B C 0.2087(15) 0.6358(7) 0.6221(19) 0.099(10) Uiso 0.4 1 d D . P A 1
H12A H 0.2177 0.6532 0.6526 0.148 Uiso 0.4 1 calc R U P A 1
H12B H 0.1738 0.6422 0.6144 0.148 Uiso 0.4 1 calc R U P A 1
H12C H 0.2295 0.6476 0.5948 0.148 Uiso 0.4 1 calc R U P A 1
C13B C 0.4528(8) 0.5681(10) 0.6450(9) 0.080(5) Uiso 0.5 1 d D . P . 2
H13A H 0.4488 0.5546 0.6111 0.096 Uiso 0.5 1 calc R U P . 2
H13B H 0.4431 0.6034 0.6441 0.096 Uiso 0.5 1 calc R U P . 2
O14B O 0.5373(10) 0.5880(11) 0.6382(11) 0.141(8) Uiso 0.5 1 d D . P . 2
C15B C 0.5031(9) 0.5648(8) 0.6585(8) 0.110(5) Uiso 0.5 1 d D . P . 2
C2B C 0.1907(17) 0.5892(19) 0.6796(11) 0.136(13) Uiso 0.475 1 d D . P A 2
H2BA H 0.1945 0.5602 0.7011 0.205 Uiso 0.475 1 calc R U P A 2
H2BB H 0.1555 0.5956 0.6740 0.205 Uiso 0.475 1 calc R U P A 2
H2BC H 0.2059 0.6181 0.6955 0.205 Uiso 0.475 1 calc R U P A 2
O1B O 0.5157(10) 0.5596(10) 0.6854(9) 0.132 Uiso 0.5 1 d D U P . 1
C10B C 0.1917(9) 0.5379(8) 0.5986(10) 0.088(6) Uiso 0.475 1 d D . P A 2
H10A H 0.2091 0.5340 0.5670 0.132 Uiso 0.475 1 calc R U P A 2
H10B H 0.1571 0.5467 0.5922 0.132 Uiso 0.475 1 calc R U P A 2
H10C H 0.1930 0.5067 0.6170 0.132 Uiso 0.475 1 calc R U P A 2
C13A C 0.4487(9) 0.5508(12) 0.6336(12) 0.098(8) Uiso 0.5 1 d D . P . 1
H13C H 0.4466 0.5209 0.6125 0.118 Uiso 0.5 1 calc R U P . 1
H13D H 0.4333 0.5784 0.6151 0.118 Uiso 0.5 1 calc R U P . 1
C15A C 0.4994(9) 0.5622(7) 0.6409(9) 0.110(5) Uiso 0.5 1 d D . P . 1
O1A O 0.5152(8) 0.5358(7) 0.6951(7) 0.101 Uiso 0.5 1 d D U P . 2
O14A O 0.5289(8) 0.5730(8) 0.6082(9) 0.114(6) Uiso 0.5 1 d D . P . 1
C12A C 0.2111(9) 0.6300(7) 0.6035(11) 0.077(6) Uiso 0.475 1 d D . P A 2
H12D H 0.2233 0.6561 0.6254 0.115 Uiso 0.475 1 calc R U P A 2
H12E H 0.1761 0.6359 0.5959 0.115 Uiso 0.475 1 calc R U P A 2
H12F H 0.2303 0.6301 0.5727 0.115 Uiso 0.475 1 calc R U P A 2
C2A C 0.1837(10) 0.5671(13) 0.6746(9) 0.082(7) Uiso 0.4 1 d D . P A 1
H2AA H 0.1880 0.5323 0.6837 0.122 Uiso 0.4 1 calc R U P A 1
H2AB H 0.1489 0.5732 0.6663 0.122 Uiso 0.4 1 calc R U P A 1
H2AC H 0.1933 0.5882 0.7025 0.122 Uiso 0.4 1 calc R U P A 1
C10A C 0.2035(15) 0.5543(15) 0.5792(10) 0.108 Uiso 0.4 1 d D U P A 1
H10D H 0.2247 0.5679 0.5531 0.161 Uiso 0.4 1 calc R U P A 1
H10E H 0.1687 0.5607 0.5712 0.161 Uiso 0.4 1 calc R U P A 1
H10F H 0.2089 0.5185 0.5818 0.161 Uiso 0.4 1 calc R U P A 1
O1 O 0.4616(4) 0.5000 0.7500 0.067(4) Uani 0.73(3) 2 d S T P . .
O3 O 0.5305(3) 0.5305(3) 0.5305(3) 0.056(3) Uani 0.6666 3 d S T P . .
C4 C 0.4425(19) 0.4425(19) 0.4425(19) 0.21(8) Uiso 0.25 3 d DS . P . 2
O5 O 0.5750(6) 0.6730(6) 0.6363(6) 0.067 Uiso 0.4 1 d . U P . .
O8 O 0.5018(15) 0.5018(15) 0.5018(15) 0.15(3) Uiso 0.25 3 d DS . P . 2
C2 C 0.510(3) 0.499(3) 0.4572(19) 0.10(4) Uiso 0.0833 1 d D . P . 2
N18 N 0.483(2) 0.474(2) 0.4256(19) 0.17(2) Uiso 0.0833 1 d D . P . 2
O18A O 0.483(2) 0.474(2) 0.4256(19) 0.17(2) Uiso 0.1667 1 d . . P . 2
Mn Mn 0.5689(8) 0.5689(8) 0.5689(8) 0.085(7) Uiso 0.1 3 d S . P . 3
O12 O 0.4055(17) 0.514(2) 0.237(2) 0.23(2) Uiso 0.5 1 d . . P . .
O13 O 0.4253(15) 0.4768(14) 0.2948(15) 0.175(12) Uiso 0.5 1 d . . P . .
O17 O 0.485(3) 0.410(3) 0.455(3) 0.11(2) Uiso 0.125 1 d . . P B 3
C5 C 0.210(3) 0.585(3) 0.5740(11) 0.102 Uiso 0.125 1 d D U P A 3
H5A H 0.2309 0.6124 0.5622 0.152 Uiso 0.125 1 calc R U P A 3
H5B H 0.1757 0.5914 0.5663 0.152 Uiso 0.125 1 calc R U P A 3
H5C H 0.2209 0.5542 0.5576 0.152 Uiso 0.125 1 calc R U P A 3
C10 C 0.201(2) 0.6292(18) 0.652(3) 0.09(2) Uiso 0.125 1 d D . P A 3
H10G H 0.2055 0.6279 0.6880 0.140 Uiso 0.125 1 calc R U P A 3
H10H H 0.1667 0.6361 0.6440 0.140 Uiso 0.125 1 calc R U P A 3
H10I H 0.2223 0.6555 0.6384 0.140 Uiso 0.125 1 calc R U P A 3
C19 C 0.1828(19) 0.542(2) 0.652(3) 0.081 Uiso 0.125 1 d D U P A 3
H19A H 0.1913 0.5087 0.6401 0.122 Uiso 0.125 1 calc R U P A 3
H19B H 0.1485 0.5495 0.6436 0.122 Uiso 0.125 1 calc R U P A 3
H19C H 0.1866 0.5426 0.6884 0.122 Uiso 0.125 1 calc R U P A 3
Mn2 Mn 0.5895(10) 0.5895(10) 0.5895(10) 0.076(12) Uiso 0.1 3 d S . P . 2
O7 O 0.6071(19) 0.6638(19) 0.6447(19) 0.084(12) Uiso 0.15 1 d . . P . .
O11 O 0.589(2) 0.677(2) 0.610(2) 0.079(13) Uiso 0.125 1 d . . P . .
O14 O 0.541(2) 0.690(2) 0.638(2) 0.088(15) Uiso 0.125 1 d . . P . .
O9 O 0.498(2) 0.5000 0.7500 0.102(16) Uiso 0.27(3) 2 d S . P . .
C25 C 0.492(5) 0.474(5) 0.373(2) 0.202 Uiso 0.0833 1 d D U P . 2
O4 O 0.4746(13) 0.4746(13) 0.4746(13) 0.159(17) Uiso 0.5 3 d S . P C 1

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 0.0803(9) 0.0803(9) 0.0803(9) 0.0018(10) 0.0018(10) 0.0018(10)
S2 0.0989(12) 0.0482(7) 0.0839(10) 0.0118(6) -0.0227(9) 0.0022(7)
C1 0.060(3) 0.062(3) 0.046(2) 0.008(2) 0.002(2) 0.015(2)
O2 0.055(2) 0.079(3) 0.063(2) 0.009(2) -0.0020(17) 0.0104(19)
C3 0.072(3) 0.052(3) 0.052(3) 0.009(2) -0.008(2) 0.011(2)
C6 0.064(3) 0.049(2) 0.070(3) -0.008(2) -0.011(3) 0.004(2)
C7 0.063(3) 0.088(4) 0.068(3) 0.012(3) -0.008(3) 0.012(3)
C8 0.063(3) 0.068(3) 0.070(3) 0.003(3) -0.009(3) 0.025(3)
C9 0.064(3) 0.080(4) 0.059(3) 0.007(3) -0.015(3) 0.003(3)
C11 0.071(4) 0.111(6) 0.124(7) 0.008(6) -0.025(5) 0.006(4)
O1 0.046(5) 0.082(6) 0.072(5) 0.026(4) 0.000 0.000
O3 0.0559(19) 0.0559(19) 0.0559(19) -0.002(2) -0.002(2) -0.002(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 O7 2.08(4) 12 ?
Mn1 O7 2.08(4) 11 ?
Mn1 O7 2.08(4) . ?
Mn1 O14A 2.095(16) 12 ?
Mn1 O14A 2.095(16) 11 ?
Mn1 O14A 2.095(16) . ?
Mn1 O11 2.10(4) 12 ?
Mn1 O11 2.10(4) 11 ?
Mn1 O11 2.10(4) . ?
Mn1 O5 2.281(12) 11 ?
Mn1 O5 2.281(12) 12 ?
Mn1 O5 2.281(12) . ?
S2 C3 1.771(6) . ?
S2 C6 1.779(6) . ?
C1 O2 1.365(7) . ?
C1 C6 1.392(9) 29_545 ?
C1 C3 1.392(8) . ?
O2 C13B 1.440(17) . ?
O2 C13A 1.44(2) . ?
C3 C8 1.393(9) . ?
C6 C9 1.383(9) 7_565 ?
C6 C1 1.392(9) 7_565 ?
C7 C9 1.367(10) . ?
C7 C8 1.380(10) . ?
C7 C11 1.531(10) . ?
C8 H8 0.9500 . ?
C9 C6 1.383(9) 29_545 ?
C9 H9 0.9500 . ?
C11 C19 1.501(18) . ?
C11 C5 1.511(18) . ?
C11 C10 1.538(18) . ?
C11 C12A 1.545(10) . ?
C11 C10B 1.548(10) . ?
C11 C2A 1.550(10) . ?
C11 C10A 1.553(11) . ?
C11 C2B 1.553(11) . ?
C11 C12B 1.554(11) . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C13B C15B 1.411(17) . ?
C13B H13A 0.9900 . ?
C13B H13B 0.9900 . ?
O14B C15B 1.244(17) . ?
O14B Mn2 1.93(2) . ?
C15B O1A 1.305(17) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
O1B C15A 1.283(17) . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C13A C15A 1.417(17) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C15A O14A 1.226(16) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
O1 O9 0.98(4) . ?
O3 O8 1.34(5) . ?
O3 Mn 1.80(3) . ?
C4 N18 1.449(19) . ?
C4 O18A 1.450(19) 12 ?
C4 N18 1.450(19) 11 ?
C4 N18 1.450(19) 12 ?
C4 O18A 1.450(19) 11 ?
O5 O11 0.81(4) . ?
O5 O7 0.93(4) . ?
O5 O14 1.04(5) . ?
O8 C2 1.23(2) 12 ?
O8 C2 1.23(2) 11 ?
O8 C2 1.23(2) . ?
C2 N18 1.315(19) . ?
C2 C2 1.84(6) 12 ?
C2 C2 1.84(6) 11 ?
N18 C25 1.447(19) . ?
O12 O12 1.03(7) 6_565 ?
O12 O13 1.04(4) 6_565 ?
O12 O14 1.53(6) 34_455 ?
O13 O12 1.04(4) 6_565 ?
O13 O14 1.43(5) 48_444 ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C10 H10G 0.9800 . ?
C10 H10H 0.9800 . ?
C10 H10I 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Mn2 O14B 1.93(2) 12 ?
Mn2 O14B 1.93(2) 11 ?
Mn2 O11 2.44(5) 12 ?
Mn2 O11 2.44(5) 11 ?
Mn2 O11 2.44(5) . ?
O7 O11 1.12(6) . ?
O11 O14 1.54(6) . ?
O14 O13 1.43(5) 24 ?
O14 O12 1.53(6) 8_565 ?

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
O7 Mn1 O7 54.7(18) 12 11 ?
O7 Mn1 O7 54.7(18) 12 . ?
O7 Mn1 O7 54.7(18) 11 . ?
O7 Mn1 O14A 108.4(12) 12 12 ?
O7 Mn1 O14A 163.0(12) 11 12 ?
O7 Mn1 O14A 118.8(12) . 12 ?
O7 Mn1 O14A 118.8(12) 12 11 ?
O7 Mn1 O14A 108.4(12) 11 11 ?
O7 Mn1 O14A 163.1(12) . 11 ?
O14A Mn1 O14A 77.7(8) 12 11 ?
O7 Mn1 O14A 163.1(12) 12 . ?
O7 Mn1 O14A 118.8(12) 11 . ?
O7 Mn1 O14A 108.4(12) . . ?
O14A Mn1 O14A 77.7(8) 12 . ?
O14A Mn1 O14A 77.7(8) 11 . ?
O7 Mn1 O11 31.2(15) 12 12 ?
O7 Mn1 O11 63.9(17) 11 12 ?
O7 Mn1 O11 85.1(16) . 12 ?
O14A Mn1 O11 101.3(13) 12 12 ?
O14A Mn1 O11 87.7(13) 11 12 ?
O14A Mn1 O11 165.2(14) . 12 ?
O7 Mn1 O11 85.1(16) 12 11 ?
O7 Mn1 O11 31.2(15) 11 11 ?
O7 Mn1 O11 63.9(17) . 11 ?
O14A Mn1 O11 165.2(14) 12 11 ?
O14A Mn1 O11 101.3(13) 11 11 ?
O14A Mn1 O11 87.7(14) . 11 ?
O11 Mn1 O11 93.3(16) 12 11 ?
O7 Mn1 O11 63.9(17) 12 . ?
O7 Mn1 O11 85.1(16) 11 . ?
O7 Mn1 O11 31.2(15) . . ?
O14A Mn1 O11 87.7(13) 12 . ?
O14A Mn1 O11 165.2(14) 11 . ?
O14A Mn1 O11 101.4(13) . . ?
O11 Mn1 O11 93.3(16) 12 . ?
O11 Mn1 O11 93.3(16) 11 . ?
O7 Mn1 O5 76.3(11) 12 11 ?
O7 Mn1 O5 24.1(11) 11 11 ?
O7 Mn1 O5 74.3(12) . 11 ?
O14A Mn1 O5 166.6(6) 12 11 ?
O14A Mn1 O5 89.0(6) 11 11 ?
O14A Mn1 O5 101.5(6) . 11 ?
O11 Mn1 O5 76.0(12) 12 11 ?
O11 Mn1 O5 20.8(12) 11 11 ?
O11 Mn1 O5 105.5(12) . 11 ?
O7 Mn1 O5 24.1(10) 12 12 ?
O7 Mn1 O5 74.3(12) 11 12 ?
O7 Mn1 O5 76.3(11) . 12 ?
O14A Mn1 O5 89.0(6) 12 12 ?
O14A Mn1 O5 101.5(6) 11 12 ?
O14A Mn1 O5 166.6(6) . 12 ?
O11 Mn1 O5 20.8(12) 12 12 ?
O11 Mn1 O5 105.5(13) 11 12 ?
O11 Mn1 O5 76.0(12) . 12 ?
O5 Mn1 O5 91.9(4) 11 12 ?
O7 Mn1 O5 74.3(12) 12 . ?
O7 Mn1 O5 76.3(11) 11 . ?
O7 Mn1 O5 24.1(11) . . ?
O14A Mn1 O5 101.5(6) 12 . ?
O14A Mn1 O5 166.6(6) 11 . ?
O14A Mn1 O5 89.0(6) . . ?
O11 Mn1 O5 105.5(12) 12 . ?
O11 Mn1 O5 76.0(12) 11 . ?
O11 Mn1 O5 20.8(12) . . ?
O5 Mn1 O5 91.9(4) 11 . ?
O5 Mn1 O5 91.9(4) 12 . ?
C3 S2 C6 106.1(2) . . ?
O2 C1 C6 121.4(5) . 29_545 ?
O2 C1 C3 121.6(6) . . ?
C6 C1 C3 117.0(6) 29_545 . ?
C1 O2 C13B 111.6(7) . . ?
C1 O2 C13A 107.6(9) . . ?
C13B O2 C13A 22.8(10) . . ?
C1 C3 C8 120.5(6) . . ?
C1 C3 S2 121.7(5) . . ?
C8 C3 S2 117.3(5) . . ?
C9 C6 C1 120.9(6) 7_565 7_565 ?
C9 C6 S2 116.9(5) 7_565 . ?
C1 C6 S2 122.0(4) 7_565 . ?
C9 C7 C8 116.6(6) . . ?
C9 C7 C11 122.8(7) . . ?
C8 C7 C11 120.6(6) . . ?
C7 C8 C3 122.2(6) . . ?
C7 C8 H8 118.9 . . ?
C3 C8 H8 118.9 . . ?
C7 C9 C6 122.6(7) . 29_545 ?
C7 C9 H9 118.7 . . ?
C6 C9 H9 118.7 29_545 . ?
C19 C11 C5 114(2) . . ?
C19 C11 C7 112.0(19) . . ?
C5 C11 C7 110(2) . . ?
C19 C11 C10 105(2) . . ?
C5 C11 C10 106(2) . . ?
C7 C11 C10 109.2(19) . . ?
C19 C11 C12A 137(2) . . ?
C5 C11 C12A 57(3) . . ?
C7 C11 C12A 110.4(9) . . ?
C10 C11 C12A 51(2) . . ?
C19 C11 C10B 58(2) . . ?
C5 C11 C10B 60(2) . . ?
C7 C11 C10B 113.7(9) . . ?
C10 C11 C10B 137(2) . . ?
C12A C11 C10B 110.9(12) . . ?
C19 C11 C2A 35(2) . . ?
C5 C11 C2A 138(2) . . ?
C7 C11 C2A 110.2(10) . . ?
C10 C11 C2A 74(2) . . ?
C12A C11 C2A 119.3(13) . . ?
C10B C11 C2A 91.2(13) . . ?
C19 C11 C10A 86(2) . . ?
C5 C11 C10A 32(2) . . ?
C7 C11 C10A 109.1(13) . . ?
C10 C11 C10A 132(2) . . ?
C12A C11 C10A 88.3(15) . . ?
C10B C11 C10A 28.2(11) . . ?
C2A C11 C10A 117.8(16) . . ?
C19 C11 C2B 59(2) . . ?
C5 C11 C2B 143(3) . . ?
C7 C11 C2B 106.1(15) . . ?
C10 C11 C2B 52(3) . . ?
C12A C11 C2B 101.5(17) . . ?
C10B C11 C2B 113.5(17) . . ?
C2A C11 C2B 23.8(14) . . ?
C10A C11 C2B 137.4(19) . . ?
C19 C11 C12B 129(2) . . ?
C5 C11 C12B 76(3) . . ?
C7 C11 C12B 109.6(13) . . ?
C10 C11 C12B 32(2) . . ?
C12A C11 C12B 19.8(12) . . ?
C10B C11 C12B 125.7(15) . . ?
C2A C11 C12B 103.1(16) . . ?
C10A C11 C12B 106.7(18) . . ?
C2B C11 C12B 83(2) . . ?
C11 C12B H12A 109.5 . . ?
C11 C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C11 C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C15B C13B O2 114.1(14) . . ?
C15B C13B H13A 108.7 . . ?
O2 C13B H13A 108.7 . . ?
C15B C13B H13B 108.7 . . ?
O2 C13B H13B 108.7 . . ?
H13A C13B H13B 107.6 . . ?
C15B O14B Mn2 148.6(18) . . ?
O14B C15B O1A 116.8(18) . . ?
O14B C15B C13B 124.8(19) . . ?
O1A C15B C13B 118.3(17) . . ?
C11 C2B H2BA 109.5 . . ?
C11 C2B H2BB 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
C11 C2B H2BC 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C11 C10B H10A 109.5 . . ?
C11 C10B H10B 109.5 . . ?
H10A C10B H10B 109.5 . . ?
C11 C10B H10C 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C15A C13A O2 116.5(17) . . ?
C15A C13A H13C 108.2 . . ?
O2 C13A H13C 108.2 . . ?
C15A C13A H13D 108.2 . . ?
O2 C13A H13D 108.2 . . ?
H13C C13A H13D 107.3 . . ?
O14A C15A O1B 117.6(19) . . ?
O14A C15A C13A 125.5(19) . . ?
O1B C15A C13A 116.8(19) . . ?
C15A O14A Mn1 139.3(15) . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C2A H2AA 109.5 . . ?
C11 C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C11 C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C11 C10A H10D 109.5 . . ?
C11 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C11 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
O8 O3 Mn 180(3) . . ?
N18 C4 O18A 89(3) . 12 ?
N18 C4 N18 89(3) . 11 ?
O18A C4 N18 89(3) 12 11 ?
N18 C4 N18 89(3) . 12 ?
O18A C4 N18 0(3) 12 12 ?
N18 C4 N18 89(3) 11 12 ?
N18 C4 O18A 89(3) . 11 ?
O18A C4 O18A 89(3) 12 11 ?
N18 C4 O18A 0(4) 11 11 ?
N18 C4 O18A 89(3) 12 11 ?
O11 O5 O7 80(4) . . ?
O11 O5 O14 112(4) . . ?
O7 O5 O14 161(4) . . ?
O11 O5 Mn1 67(3) . . ?
O7 O5 Mn1 66(3) . . ?
O14 O5 Mn1 132(3) . . ?
C2 O8 C2 97(2) 12 11 ?
C2 O8 C2 97(2) 12 . ?
C2 O8 C2 97(2) 11 . ?
C2 O8 O3 120.3(19) 12 . ?
C2 O8 O3 120.3(19) 11 . ?
C2 O8 O3 120.3(19) . . ?
O8 C2 N18 125(3) . . ?
O8 C2 C2 41.6(12) . 12 ?
N18 C2 C2 95.6(17) . 12 ?
O8 C2 C2 41.6(12) . 11 ?
N18 C2 C2 92.8(18) . 11 ?
C2 C2 C2 59.998(7) 12 11 ?
C2 N18 C25 122(3) . . ?
C2 N18 C4 121(3) . . ?
C25 N18 C4 117(3) . . ?
O12 O12 O13 139(5) 6_565 6_565 ?
O12 O12 O14 157(5) 6_565 34_455 ?
O13 O12 O14 64(3) 6_565 34_455 ?
O12 O13 O14 75(3) 6_565 48_444 ?
C11 C5 H5A 109.5 . . ?
C11 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C11 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C10 H10G 109.5 . . ?
C11 C10 H10H 109.5 . . ?
H10G C10 H10H 109.5 . . ?
C11 C10 H10I 109.5 . . ?
H10G C10 H10I 109.5 . . ?
H10H C10 H10I 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O14B Mn2 O14B 119.85(17) . 12 ?
O14B Mn2 O14B 119.85(17) . 11 ?
O14B Mn2 O14B 119.85(17) 12 11 ?
O14B Mn2 O11 136(2) . 12 ?
O14B Mn2 O11 81.9(14) 12 12 ?
O14B Mn2 O11 60.0(14) 11 12 ?
O14B Mn2 O11 60.0(14) . 11 ?
O14B Mn2 O11 136(2) 12 11 ?
O14B Mn2 O11 81.9(14) 11 11 ?
O11 Mn2 O11 77.8(18) 12 11 ?
O14B Mn2 O11 81.9(14) . . ?
O14B Mn2 O11 60.0(14) 12 . ?
O14B Mn2 O11 136(2) 11 . ?
O11 Mn2 O11 77.8(18) 12 . ?
O11 Mn2 O11 77.8(18) 11 . ?
O5 O7 O11 45(3) . . ?
O5 O7 Mn1 90(3) . . ?
O11 O7 Mn1 76(3) . . ?
O5 O11 O7 55(3) . . ?
O5 O11 O14 39(3) . . ?
O7 O11 O14 92(4) . . ?
O5 O11 Mn1 92(4) . . ?
O7 O11 Mn1 73(3) . . ?
O14 O11 Mn1 114(3) . . ?
O5 O11 Mn2 94(4) . . ?
O7 O11 Mn2 83(3) . . ?
O14 O11 Mn2 109(3) . . ?
Mn1 O11 Mn2 10.6(6) . . ?
O5 O14 O13 105(4) . 24 ?
O5 O14 O12 143(5) . 8_565 ?
O13 O14 O12 41(2) 24 8_565 ?
O5 O14 O11 29(2) . . ?
O13 O14 O11 116(4) 24 . ?
O12 O14 O11 138(4) 8_565 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        69.06
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.095



_vrf_PLAT307_I                   
;
PROBLEM: Isolated Metal Atom (Unusual !) ................       >Mn1     
RESPONSE: All of Mn are coordinated. It might be the checkcif error.
;

_vrf_PLAT308_I                   
;
PROBLEM: Single Bonded Metal Atom (Unusual !) ...........        <Mn      
RESPONSE: There is no single bonded Mn. It might be the checkcif error.
;
_database_code_depnum_ccdc_archive 'CCDC 936351'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_calixMOM-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H63.33 K1.34 Mn1.33 N3.33 O16.67 S4'
_chemical_formula_weight         1327.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   I-43d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y+1/4, -x+3/4, -z+1/4'
'-x, -y+1/2, z'
'-y+1/4, x+1/4, -z+3/4'
'-x+1/4, z+1/4, -y+3/4'
'x, -y, -z+1/2'
'-x+3/4, -z+1/4, y+1/4'
'-z+3/4, -y+1/4, x+1/4'
'-x+1/2, y, -z'
'z+1/4, -y+3/4, -x+1/4'
'z, x, y'
'y, z, x'
'-y, -z+1/2, x'
'z, -x, -y+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'-y+3/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'
'x+1/4, -z+3/4, -y+1/4'
'x+1/4, z+1/4, y+1/4'
'-z+1/4, y+1/4, -x+3/4'
'z+1/4, y+1/4, x+1/4'
'x+1/2, y+1/2, z+1/2'
'y+3/4, -x+5/4, -z+3/4'
'-x+1/2, -y+1, z+1/2'
'-y+3/4, x+3/4, -z+5/4'
'-x+3/4, z+3/4, -y+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+5/4, -z+3/4, y+3/4'
'-z+5/4, -y+3/4, x+3/4'
'-x+1, y+1/2, -z+1/2'
'z+3/4, -y+5/4, -x+3/4'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1, z+1/2, -x+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+5/4, -x+3/4, z+3/4'
'y+3/4, x+3/4, z+3/4'
'x+3/4, -z+5/4, -y+3/4'
'x+3/4, z+3/4, y+3/4'
'-z+3/4, y+3/4, -x+5/4'
'z+3/4, y+3/4, x+3/4'

_cell_length_a                   27.1849(4)
_cell_length_b                   27.1849(4)
_cell_length_c                   27.1849(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     20090.2(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8290
_exptl_absorpt_coefficient_mu    4.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'INCOATEC Imus micro-focus source'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20314
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.98
_diffrn_reflns_theta_max         66.51
_reflns_number_total             2868
_reflns_number_gt                2357
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'OLEX2 (Dolomanov,2009)'

_refine_special_details          
; 

EQIV $1 0.25-Z,0.75-Y,-0.25+X
EQIV $2 1-Y,0.5+Z,0.5-X
EQIV $3 0.5-Z,1-X,-0.5+Y
DFIX 1.45 N14 C10 N14 C14
DFIX 1.32 N14 C12
DFIX 1.23 O1 C12
DFIX 1.45 N14 C10 N14 C14
DFIX 1.23 O9 C17
DFIX 1.32 N1 C17
DFIX 1.45 N1 C15 N1 C18
DANG 2.26 N14 O1
DANG 2.47 C14 C10
DANG 2.41 C12 C10
DANG 2.41 C14 C12
DANG 2.47 C15 C18
FLAT C14 N14 C12 O1 C10
DELU O8 Mn1
DELU 0.005 0.005 O4 K2
SIMU 0.01 0.02 1.7 C17 N1 C15
ISOR 0.02 0.02 C6
EADP C14 C10
FREE C17 C18_$2
FREE C17 C18_$3
FREE C18 C17_$3
FREE C18 C17_$2
FREE C18 C18_$3
FREE C18 C18_$2
FREE C7 K2_$1

 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^)+(0.1185P)^2^+52.4186P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.051(18)
_refine_ls_number_reflns         2868
_refine_ls_number_parameters     215
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2195
_refine_ls_wR_factor_gt          0.2000
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.109
_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 0.39822(6) 0.60178(6) 0.10178(6) 0.0675(6) Uani 1 3 d SU . .
K2 K 0.2500 0.46942(8) 0.0000 0.0354(5) Uani 0.67 2 d SPU . .
S3 S 0.28492(9) 0.37131(8) 0.13969(7) 0.0727(6) Uani 1 1 d . . .
C1 C 0.3340(2) 0.3704(3) 0.0502(3) 0.0567(16) Uani 1 1 d . . .
O2 O 0.32405(19) 0.41980(16) 0.04575(19) 0.0605(13) Uani 1 1 d . . .
C3 C 0.3591(3) 0.2703(3) 0.0606(3) 0.065(2) Uani 1 1 d . . .
O4 O 0.3158(2) 0.51813(18) 0.0482(3) 0.0785(18) Uani 1 1 d U A .
O5 O 0.3837(2) 0.5275(2) 0.0913(2) 0.0747(16) Uani 1 1 d . A .
C7 C 0.3288(3) 0.2939(2) 0.0948(3) 0.0553(16) Uani 1 1 d . . .
H7 H 0.3165 0.2758 0.1221 0.066 Uiso 1 1 calc R . .
C8 C 0.3514(3) 0.5022(3) 0.0693(3) 0.0603(17) Uani 1 1 d . . .
C9 C 0.3161(3) 0.3432(3) 0.0901(3) 0.0593(17) Uani 1 1 d . . .
C11 C 0.3744(3) 0.2963(3) 0.0206(3) 0.066(2) Uani 1 1 d . . .
H11 H 0.3937 0.2803 -0.0038 0.079 Uiso 1 1 calc R . .
C13 C 0.3620(3) 0.4487(3) 0.0700(4) 0.076(2) Uani 1 1 d . A .
H13A H 0.3939 0.4427 0.0534 0.091 Uiso 1 1 calc R . .
H13B H 0.3651 0.4377 0.1045 0.091 Uiso 1 1 calc R . .
C16 C 0.2357(3) 0.4028(3) 0.1123(3) 0.0587(18) Uani 1 1 d . . .
C2 C 0.3922(4) 0.2087(4) 0.1218(4) 0.096(3) Uani 1 1 d . . .
H2A H 0.4032 0.2402 0.1354 0.144 Uiso 1 1 calc R . .
H2B H 0.4198 0.1854 0.1216 0.144 Uiso 1 1 calc R . .
H2C H 0.3654 0.1955 0.1420 0.144 Uiso 1 1 calc R . .
C4 C 0.3743(4) 0.2163(3) 0.0700(4) 0.080(3) Uani 1 1 d . . .
C5 C 0.3279(5) 0.1845(3) 0.0625(4) 0.098(3) Uani 1 1 d . . .
H5A H 0.3020 0.1955 0.0850 0.146 Uiso 1 1 calc R . .
H5B H 0.3358 0.1499 0.0694 0.146 Uiso 1 1 calc R . .
H5C H 0.3165 0.1877 0.0285 0.146 Uiso 1 1 calc R . .
C6 C 0.4133(6) 0.2002(5) 0.0320(6) 0.151(6) Uani 1 1 d U . .
H6A H 0.3974 0.1943 0.0003 0.227 Uiso 1 1 calc R . .
H6B H 0.4293 0.1700 0.0433 0.227 Uiso 1 1 calc R . .
H6C H 0.4380 0.2263 0.0285 0.227 Uiso 1 1 calc R . .
O1 O 0.3214(4) 0.6304(6) 0.0879(5) 0.096(5) Uani 0.50 1 d PD A -1
C10 C 0.2422(13) 0.6998(12) 0.0639(13) 0.187(13) Uiso 0.50 1 d PD A -1
H10A H 0.2294 0.6823 0.0927 0.281 Uiso 0.50 1 calc PR A -1
H10B H 0.2148 0.7150 0.0460 0.281 Uiso 0.50 1 calc PR A -1
H10C H 0.2652 0.7255 0.0746 0.281 Uiso 0.50 1 calc PR A -1
C12 C 0.3034(6) 0.6382(8) 0.0479(9) 0.21(3) Uani 0.50 1 d PD A -1
H12 H 0.3190 0.6203 0.0223 0.250 Uiso 0.50 1 calc PR A -1
N14 N 0.2675(5) 0.6655(5) 0.0320(7) 0.088(5) Uani 0.50 1 d PD A -1
C14 C 0.2498(17) 0.6646(14) -0.0180(10) 0.187(13) Uiso 0.50 1 d PD A -1
H14A H 0.2145 0.6573 -0.0181 0.281 Uiso 0.50 1 calc PR A -1
H14B H 0.2674 0.6390 -0.0364 0.281 Uiso 0.50 1 calc PR A -1
H14C H 0.2556 0.6966 -0.0334 0.281 Uiso 0.50 1 calc PR A -1
C15 C 0.4902(7) 0.5098(7) 0.0098(7) 0.202(13) Uiso 1 3 d SDU . .
H15A H 0.5041 0.5113 0.0431 0.302 Uiso 0.33 1 calc PR . .
H15B H 0.4569 0.4959 0.0113 0.302 Uiso 0.33 1 calc PR . .
H15C H 0.4887 0.5431 -0.0041 0.302 Uiso 0.33 1 calc PR . .
C17 C 0.524(3) 0.4326(11) -0.0036(16) 0.154(11) Uiso 0.33 1 d PDU . .
H17 H 0.5342 0.4082 -0.0265 0.185 Uiso 0.33 1 calc PR . .
O8 O 0.3739(10) 0.6379(12) 0.1684(7) 0.114(9) Uani 0.33 1 d PU A .
O9 O 0.5146(11) 0.4184(11) 0.0385(12) 0.134(9) Uiso 0.33 1 d PD . .
C18 C 0.556(4) 0.498(3) -0.055(4) 0.30(6) Uiso 0.33 1 d PD . .
N1 N 0.5207(6) 0.4793(6) -0.0207(6) 0.169(9) Uiso 1 3 d SDU . .

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 0.0675(6) 0.0675(6) 0.0675(6) 0.0099(6) -0.0099(6) -0.0099(6)
K2 0.0308(12) 0.0220(10) 0.0533(14) 0.000 -0.0186(10) 0.000
S3 0.0919(14) 0.0718(12) 0.0543(10) 0.0023(9) -0.0086(9) 0.0333(10)
C1 0.052(4) 0.056(4) 0.063(4) 0.007(3) -0.004(3) 0.006(3)
O2 0.068(3) 0.042(2) 0.071(3) 0.010(2) -0.015(2) -0.001(2)
C3 0.063(5) 0.051(4) 0.082(5) 0.018(4) 0.015(4) 0.009(3)
O4 0.061(3) 0.050(3) 0.124(5) 0.000(3) -0.043(3) -0.009(2)
O5 0.076(4) 0.069(3) 0.079(4) 0.012(3) -0.021(3) -0.018(3)
C7 0.067(4) 0.050(4) 0.049(4) 0.013(3) 0.007(3) 0.016(3)
C8 0.052(4) 0.063(4) 0.066(4) 0.002(3) -0.016(3) -0.013(3)
C9 0.060(4) 0.062(4) 0.057(4) 0.002(3) -0.010(3) 0.015(3)
C11 0.064(4) 0.057(4) 0.077(5) 0.018(4) 0.008(4) 0.007(3)
C13 0.073(6) 0.063(5) 0.091(6) 0.014(4) -0.034(4) -0.004(4)
C16 0.066(4) 0.058(4) 0.051(4) 0.003(3) 0.002(3) 0.014(3)
C2 0.103(7) 0.066(5) 0.118(8) 0.037(5) -0.012(6) 0.021(5)
C4 0.092(6) 0.052(4) 0.095(6) 0.014(4) 0.031(5) 0.019(4)
C5 0.159(11) 0.037(4) 0.097(7) 0.005(4) 0.010(7) 0.011(5)
C6 0.186(12) 0.088(7) 0.179(12) 0.042(8) 0.089(10) 0.071(8)
O1 0.033(6) 0.174(14) 0.080(8) 0.030(9) -0.003(5) 0.035(7)
C12 0.038(11) 0.085(16) 0.50(8) 0.04(3) 0.02(2) 0.018(11)
N14 0.074(10) 0.054(8) 0.137(14) 0.003(8) 0.004(10) 0.034(7)
O8 0.107(18) 0.17(3) 0.062(10) -0.028(15) 0.010(11) 0.072(16)

_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 O5 2.076(6) 39 ?
Mn1 O5 2.076(6) 40_554 ?
Mn1 O5 2.076(6) . ?
Mn1 O8 2.163(17) . ?
Mn1 O8 2.163(17) 39 ?
Mn1 O8 2.163(17) 40_554 ?
Mn1 O1 2.259(11) 40_554 ?
Mn1 O1 2.259(11) 39 ?
Mn1 O1 2.259(11) . ?
K2 O4 2.583(5) 9 ?
K2 O4 2.583(5) . ?
K2 O2 2.724(5) . ?
K2 O2 2.724(5) 9 ?
K2 C7 3.371(8) 32_454 ?
K2 C7 3.371(8) 10 ?
K2 C3 3.403(8) 10 ?
K2 C3 3.403(8) 32_454 ?
K2 C11 3.455(8) 10 ?
K2 C11 3.455(8) 32_454 ?
K2 C8 3.457(6) . ?
K2 C8 3.457(6) 9 ?
S3 C16 1.755(7) . ?
S3 C9 1.765(8) . ?
C1 O2 1.375(9) . ?
C1 C16 1.394(10) 10 ?
C1 C9 1.400(11) . ?
O2 C13 1.454(9) . ?
C3 C11 1.362(10) . ?
C3 C7 1.399(10) . ?
C3 C4 1.548(10) . ?
C3 K2 3.403(8) 32_454 ?
O4 C8 1.205(9) . ?
O5 C8 1.264(8) . ?
C7 C9 1.390(10) . ?
C7 H7 0.9500 . ?
C8 C13 1.484(11) . ?
C9 K2 3.483(8) 32_454 ?
C11 C16 1.432(10) 10 ?
C11 K2 3.455(8) 32_454 ?
C11 H11 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C16 C1 1.394(10) 32_454 ?
C16 C11 1.432(10) 32_454 ?
C2 C4 1.502(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 C5 1.542(15) . ?
C4 C6 1.544(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O1 C12 1.212(18) . ?
O1 O8 1.39(4) 40_554 ?
C10 N14 1.447(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 N14 1.301(15) . ?
C12 H12 0.9500 . ?
N14 C14 1.441(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N1 1.438(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 O9 1.24(2) . ?
C17 N1 1.36(2) . ?
C17 H17 0.9500 . ?
O8 O1 1.39(4) 39 ?
O8 O8 1.45(4) 40_554 ?
O8 O8 1.45(4) 39 ?
O9 C18 1.71(14) 40_554 ?
C18 N1 1.44(2) . ?
C18 O9 1.71(14) 39 ?
N1 C17 1.36(2) 40_554 ?
N1 C17 1.36(2) 39 ?
N1 C18 1.44(2) 39 ?
N1 C18 1.44(2) 40_554 ?

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
O5 Mn1 O5 94.5(2) 39 40_554 ?
O5 Mn1 O5 94.5(2) 39 . ?
O5 Mn1 O5 94.5(2) 40_554 . ?
O5 Mn1 O8 101.5(7) 39 . ?
O5 Mn1 O8 140.3(8) 40_554 . ?
O5 Mn1 O8 119.8(10) . . ?
O5 Mn1 O8 119.8(10) 39 39 ?
O5 Mn1 O8 101.5(7) 40_554 39 ?
O5 Mn1 O8 140.3(8) . 39 ?
O8 Mn1 O8 39.2(9) . 39 ?
O5 Mn1 O8 140.3(8) 39 40_554 ?
O5 Mn1 O8 119.8(10) 40_554 40_554 ?
O5 Mn1 O8 101.6(7) . 40_554 ?
O8 Mn1 O8 39.2(10) . 40_554 ?
O8 Mn1 O8 39.2(10) 39 40_554 ?
O5 Mn1 O1 84.2(4) 39 40_554 ?
O5 Mn1 O1 97.8(5) 40_554 40_554 ?
O5 Mn1 O1 167.8(5) . 40_554 ?
O8 Mn1 O1 49.0(11) . 40_554 ?
O8 Mn1 O1 36.6(10) 39 40_554 ?
O8 Mn1 O1 72.6(7) 40_554 40_554 ?
O5 Mn1 O1 97.8(5) 39 39 ?
O5 Mn1 O1 167.8(5) 40_554 39 ?
O5 Mn1 O1 84.2(4) . 39 ?
O8 Mn1 O1 36.6(9) . 39 ?
O8 Mn1 O1 72.6(7) 39 39 ?
O8 Mn1 O1 49.0(11) 40_554 39 ?
O1 Mn1 O1 83.9(6) 40_554 39 ?
O5 Mn1 O1 167.8(5) 39 . ?
O5 Mn1 O1 84.2(4) 40_554 . ?
O5 Mn1 O1 97.8(5) . . ?
O8 Mn1 O1 72.6(7) . . ?
O8 Mn1 O1 49.0(11) 39 . ?
O8 Mn1 O1 36.6(9) 40_554 . ?
O1 Mn1 O1 83.9(6) 40_554 . ?
O1 Mn1 O1 83.9(6) 39 . ?
O4 K2 O4 118.3(2) 9 . ?
O4 K2 O2 175.9(2) 9 . ?
O4 K2 O2 60.67(15) . . ?
O4 K2 O2 60.67(15) 9 9 ?
O4 K2 O2 175.9(2) . 9 ?
O2 K2 O2 120.6(2) . 9 ?
O4 K2 C7 81.3(2) 9 32_454 ?
O4 K2 C7 105.2(2) . 32_454 ?
O2 K2 C7 102.82(17) . 32_454 ?
O2 K2 C7 70.82(16) 9 32_454 ?
O4 K2 C7 105.2(2) 9 10 ?
O4 K2 C7 81.3(2) . 10 ?
O2 K2 C7 70.82(16) . 10 ?
O2 K2 C7 102.82(17) 9 10 ?
C7 K2 C7 167.6(2) 32_454 10 ?
O4 K2 C3 81.4(2) 9 10 ?
O4 K2 C3 93.7(2) . 10 ?
O2 K2 C3 94.63(18) . 10 ?
O2 K2 C3 90.01(17) 9 10 ?
C7 K2 C3 158.80(17) 32_454 10 ?
C7 K2 C3 23.84(17) 10 10 ?
O4 K2 C3 93.7(2) 9 32_454 ?
O4 K2 C3 81.4(2) . 32_454 ?
O2 K2 C3 90.01(17) . 32_454 ?
O2 K2 C3 94.64(18) 9 32_454 ?
C7 K2 C3 23.84(17) 32_454 32_454 ?
C7 K2 C3 158.80(17) 10 32_454 ?
C3 K2 C3 170.6(3) 10 32_454 ?
O4 K2 C11 71.2(2) 9 10 ?
O4 K2 C11 116.6(2) . 10 ?
O2 K2 C11 105.43(18) . 10 ?
O2 K2 C11 67.12(16) 9 10 ?
C7 K2 C11 137.08(17) 32_454 10 ?
C7 K2 C11 40.63(18) 10 10 ?
C3 K2 C11 22.90(17) 10 10 ?
C3 K2 C11 160.30(19) 32_454 10 ?
O4 K2 C11 116.6(2) 9 32_454 ?
O4 K2 C11 71.2(2) . 32_454 ?
O2 K2 C11 67.12(16) . 32_454 ?
O2 K2 C11 105.43(18) 9 32_454 ?
C7 K2 C11 40.63(18) 32_454 32_454 ?
C7 K2 C11 137.08(17) 10 32_454 ?
C3 K2 C11 160.30(19) 10 32_454 ?
C3 K2 C11 22.90(17) 32_454 32_454 ?
C11 K2 C11 165.8(3) 10 32_454 ?
O4 K2 C8 134.17(19) 9 . ?
O4 K2 C8 15.96(17) . . ?
O2 K2 C8 44.72(16) . . ?
O2 K2 C8 165.08(18) 9 . ?
C7 K2 C8 106.97(17) 32_454 . ?
C7 K2 C8 76.33(18) 10 . ?
C3 K2 C8 93.87(19) 10 . ?
C3 K2 C8 83.7(2) 32_454 . ?
C11 K2 C8 115.86(19) 10 . ?
C11 K2 C8 68.14(19) 32_454 . ?
O4 K2 C8 15.97(17) 9 9 ?
O4 K2 C8 134.17(19) . 9 ?
O2 K2 C8 165.08(18) . 9 ?
O2 K2 C8 44.72(16) 9 9 ?
C7 K2 C8 76.33(18) 32_454 9 ?
C7 K2 C8 106.97(17) 10 9 ?
C3 K2 C8 83.7(2) 10 9 ?
C3 K2 C8 93.87(19) 32_454 9 ?
C11 K2 C8 68.14(19) 10 9 ?
C11 K2 C8 115.86(19) 32_454 9 ?
C8 K2 C8 150.1(3) . 9 ?
C16 S3 C9 104.7(3) . . ?
O2 C1 C16 119.3(6) . 10 ?
O2 C1 C9 121.0(7) . . ?
C16 C1 C9 119.7(6) 10 . ?
C1 O2 C13 110.4(5) . . ?
C1 O2 K2 132.0(4) . . ?
C13 O2 K2 117.6(4) . . ?
C11 C3 C7 118.3(6) . . ?
C11 C3 C4 122.9(7) . . ?
C7 C3 C4 118.8(6) . . ?
C11 C3 K2 80.7(5) . 32_454 ?
C7 C3 K2 76.8(5) . 32_454 ?
C4 C3 K2 113.0(6) . 32_454 ?
C8 O4 K2 127.9(5) . . ?
C8 O5 Mn1 136.5(5) . . ?
C9 C7 C3 121.8(6) . . ?
C9 C7 H7 119.1 . . ?
C3 C7 H7 119.1 . . ?
O4 C8 O5 125.9(7) . . ?
O4 C8 C13 120.8(6) . . ?
O5 C8 C13 113.2(6) . . ?
O4 C8 K2 36.1(3) . . ?
O5 C8 K2 162.0(5) . . ?
C13 C8 K2 84.7(4) . . ?
C7 C9 C1 119.6(7) . . ?
C7 C9 S3 117.8(6) . . ?
C1 C9 S3 122.0(6) . . ?
C7 C9 K2 73.8(4) . 32_454 ?
C1 C9 K2 83.8(4) . 32_454 ?
S3 C9 K2 120.1(4) . 32_454 ?
C3 C11 C16 121.7(7) . 10 ?
C3 C11 K2 76.4(5) . 32_454 ?
C16 C11 K2 82.8(4) 10 32_454 ?
C3 C11 H11 119.2 . . ?
C16 C11 H11 119.2 10 . ?
K2 C11 H11 111.7 32_454 . ?
O2 C13 C8 112.8(6) . . ?
O2 C13 H13A 109.0 . . ?
C8 C13 H13A 109.0 . . ?
O2 C13 H13B 109.0 . . ?
C8 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C1 C16 C11 118.8(7) 32_454 32_454 ?
C1 C16 S3 123.2(5) 32_454 . ?
C11 C16 S3 117.6(6) 32_454 . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C2 C4 C5 108.2(8) . . ?
C2 C4 C6 111.4(10) . . ?
C5 C4 C6 108.4(10) . . ?
C2 C4 C3 111.8(8) . . ?
C5 C4 C3 107.0(7) . . ?
C6 C4 C3 109.9(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 O1 O8 166.2(16) . 40_554 ?
C12 O1 Mn1 125.8(12) . . ?
O8 O1 Mn1 68.0(8) 40_554 . ?
N14 C10 H10A 109.5 . . ?
N14 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N14 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C12 N14 135(2) . . ?
O1 C12 H12 112.7 . . ?
N14 C12 H12 112.7 . . ?
C12 N14 C14 124(2) . . ?
C12 N14 C10 122(2) . . ?
C14 N14 C10 115(2) . . ?
N14 C14 H14A 109.5 . . ?
N14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N14 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O9 C17 N1 127(4) . . ?
O9 C17 H17 116.7 . . ?
N1 C17 H17 116.7 . . ?
O1 O8 O8 80(3) 39 40_554 ?
O1 O8 O8 134(3) 39 39 ?
O8 O8 O8 59.996(2) 40_554 39 ?
O1 O8 Mn1 75.4(10) 39 . ?
O8 O8 Mn1 70.4(5) 40_554 . ?
O8 O8 Mn1 70.4(5) 39 . ?
C17 O9 C18 31(4) . 40_554 ?
N1 C18 O9 94(6) . 39 ?
C17 N1 C17 106(3) 40_554 39 ?
C17 N1 C17 106(3) 40_554 . ?
C17 N1 C17 106(3) 39 . ?
C17 N1 C15 112(2) 40_554 . ?
C17 N1 C15 112(2) 39 . ?
C17 N1 C15 112(2) . . ?
C17 N1 C18 38(5) 40_554 39 ?
C17 N1 C18 121(4) 39 39 ?
C17 N1 C18 69(6) . 39 ?
C15 N1 C18 124(3) . 39 ?
C17 N1 C18 69(6) 40_554 . ?
C17 N1 C18 38(5) 39 . ?
C17 N1 C18 121(4) . . ?
C15 N1 C18 124(3) . . ?
C18 N1 C18 92(4) 39 . ?
C17 N1 C18 121(4) 40_554 40_554 ?
C17 N1 C18 69(6) 39 40_554 ?
C17 N1 C18 38(5) . 40_554 ?
C15 N1 C18 124(3) . 40_554 ?
C18 N1 C18 92(4) 39 40_554 ?
C18 N1 C18 92(4) . 40_554 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        66.51
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.335
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 936352'