# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_f2

_audit_creation_date             2014-04-10T11:01:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C28 H32 K2 O26 S4 Zn'
_chemical_formula_weight         1056.35

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0800(4)
_cell_length_b                   11.3850(6)
_cell_length_c                   12.2820(6)
_cell_angle_alpha                97.402(4)
_cell_angle_beta                 106.530(4)
_cell_angle_gamma                110.445(5)
_cell_volume                     981.61(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4415
_cell_measurement_theta_min      1.7846
_cell_measurement_theta_max      29.3686

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.216
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.87753
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4186
_diffrn_orient_matrix_ub_11      0.0701829
_diffrn_orient_matrix_ub_12      0.0524633
_diffrn_orient_matrix_ub_13      -0.0085899
_diffrn_orient_matrix_ub_21      -0.027403
_diffrn_orient_matrix_ub_22      -0.0346669
_diffrn_orient_matrix_ub_23      -0.0589487
_diffrn_orient_matrix_ub_31      -0.0660547
_diffrn_orient_matrix_ub_32      0.0277849
_diffrn_orient_matrix_ub_33      -0.0181775
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_number            14424
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         29.43
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.887
_reflns_number_total             4825
_reflns_number_gt                3537
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0506P)²+0.1606P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4825
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.121
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.139

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Zn1 Zn 0 0 0 0.02356(14) Uani 1 2 d S . .
K K 0.19507(10) 0.45523(8) -0.04382(6) 0.0367(2) Uani 1 1 d . . .
S1 S 0.47760(10) 0.41851(7) 0.19795(6) 0.02726(19) Uani 1 1 d . . .
S2 S -0.23274(10) 0.18607(7) -0.06294(6) 0.02209(17) Uani 1 1 d . . .
O1 O -0.9385(4) -0.1347(3) -0.5783(3) 0.0533(8) Uani 1 1 d . . .
O2 O -0.8015(4) 0.0489(3) -0.6239(2) 0.0561(8) Uani 1 1 d . . .
O3 O -0.1610(3) 0.3257(2) -0.0395(2) 0.0368(6) Uani 1 1 d . . .
O4 O -0.3259(3) 0.1332(2) 0.01577(18) 0.0305(5) Uani 1 1 d . . .
O5 O -0.0857(3) 0.1404(2) -0.06763(18) 0.0280(5) Uani 1 1 d . . .
O6 O 1.0802(3) 0.6982(2) 0.7475(2) 0.0380(6) Uani 1 1 d . . .
O7 O 1.0024(3) 0.4919(2) 0.7582(2) 0.0446(6) Uani 1 1 d . . .
O8 O 0.2815(3) 0.3656(2) 0.1884(2) 0.0355(6) Uani 1 1 d . . .
O9 O 0.5261(3) 0.5353(2) 0.1565(2) 0.0478(7) Uani 1 1 d . . .
O10 O 0.5286(3) 0.3232(3) 0.1414(2) 0.0472(7) Uani 1 1 d . . .
O11 O 0.1846(3) 0.2256(2) -0.2062(2) 0.0498(7) Uani 1 1 d . . .
H11A H 0.2845 0.2754 -0.2089 0.075 Uiso 1 1 d R . .
H11B H 0.1915 0.1657 -0.1745 0.075 Uiso 1 1 d R . .
O12 O 0.0881(3) 0.1067(2) 0.16582(19) 0.0368(6) Uani 1 1 d . . .
H12A H 0.1255 0.0813 0.2272 0.055 Uiso 1 1 d R . .
H12B H 0.1318 0.1855 0.1809 0.055 Uiso 1 1 d R . .
O13 O 0.2629(3) 0.1002(2) -0.02037(18) 0.0281(5) Uani 1 1 d . . .
H13A H 0.3083 0.046 -0.0332 0.042 Uiso 1 1 d R . .
H13B H 0.3451 0.164 0.0344 0.042 Uiso 1 1 d R . .
C1 C -0.8103(5) -0.0169(3) -0.5544(3) 0.0321(7) Uani 1 1 d . . .
C2 C -0.6708(4) 0.0291(3) -0.4316(3) 0.0262(7) Uani 1 1 d . . .
C3 C -0.6874(4) -0.0424(3) -0.3498(3) 0.0305(7) Uani 1 1 d . . .
H3 H -0.7886 -0.1225 -0.3705 0.037 Uiso 1 1 calc R . .
C4 C -0.5550(4) 0.0039(3) -0.2373(3) 0.0282(7) Uani 1 1 d . . .
H4 H -0.5659 -0.0448 -0.1825 0.034 Uiso 1 1 calc R . .
C5 C -0.4056(4) 0.1241(3) -0.2071(2) 0.0220(6) Uani 1 1 d . . .
C6 C -0.3878(4) 0.1972(3) -0.2878(3) 0.0300(7) Uani 1 1 d . . .
H6 H -0.2878 0.2778 -0.2668 0.036 Uiso 1 1 calc R . .
C7 C -0.5209(4) 0.1486(3) -0.4002(3) 0.0311(7) Uani 1 1 d . . .
H7 H -0.5096 0.1968 -0.4553 0.037 Uiso 1 1 calc R . .
C8 C 0.9820(4) 0.5703(3) 0.7047(3) 0.0289(7) Uani 1 1 d . . .
C9 C 0.8480(4) 0.5347(3) 0.5821(2) 0.0251(7) Uani 1 1 d . . .
C10 C 0.7765(4) 0.4071(3) 0.5170(3) 0.0268(7) Uani 1 1 d . . .
H10 H 0.8065 0.3459 0.5519 0.032 Uiso 1 1 calc R . .
C11 C 0.6606(4) 0.3711(3) 0.4000(3) 0.0287(7) Uani 1 1 d . . .
H11 H 0.6126 0.2859 0.3561 0.034 Uiso 1 1 calc R . .
C12 C 0.6174(4) 0.4634(3) 0.3496(3) 0.0232(6) Uani 1 1 d . . .
C13 C 0.6846(5) 0.5902(3) 0.4143(3) 0.0317(7) Uani 1 1 d . . .
H13 H 0.6522 0.6508 0.3795 0.038 Uiso 1 1 calc R . .
C14 C 0.8004(4) 0.6259(3) 0.5312(3) 0.0315(7) Uani 1 1 d . . .
H14 H 0.8461 0.7108 0.5753 0.038 Uiso 1 1 calc R . .
H1C H -0.997(6) -0.148(4) -0.636(4) 0.056(15) Uiso 1 1 d . . .
H6C H 1.168(7) 0.725(5) 0.816(5) 0.087(17) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O12 2.016(2) . ?
Zn1 O12 2.016(2) 2 ?
Zn1 O5 2.124(2) . ?
Zn1 O5 2.124(2) 2 ?
Zn1 O13 2.135(2) 2 ?
Zn1 O13 2.135(2) . ?
K O7 2.659(2) 1_454 ?
K O3 2.707(2) 2_565 ?
K O3 2.756(2) . ?
K O9 2.831(2) . ?
K O9 2.941(3) 2_665 ?
K O11 3.037(3) . ?
K O8 3.127(3) . ?
K O10 3.339(3) 2_665 ?
K S1 3.3664(10) . ?
K O5 3.428(2) . ?
K S2 3.6533(11) . ?
K S1 3.6795(12) 2_665 ?
S1 O8 1.448(2) . ?
S1 O9 1.451(3) . ?
S1 O10 1.453(2) . ?
S1 C12 1.778(3) . ?
S1 K 3.6795(12) 2_665 ?
S2 O3 1.445(2) . ?
S2 O4 1.453(2) . ?
S2 O5 1.465(2) . ?
S2 C5 1.779(3) . ?
O1 C1 1.309(4) . ?
O1 H1C 0.69(4) . ?
O2 C1 1.207(4) . ?
O3 K 2.707(2) 2_565 ?
O6 C8 1.336(4) . ?
O6 H6C 0.87(5) . ?
O7 C8 1.203(4) . ?
O7 K 2.659(2) 1_656 ?
O9 K 2.941(3) 2_665 ?
O10 K 3.339(3) 2_665 ?
O11 H11A 0.8215 . ?
O11 H11B 0.8388 . ?
O12 H12A 0.8548 . ?
O12 H12B 0.8142 . ?
O13 H13A 0.8404 . ?
O13 H13B 0.8391 . ?
C1 C2 1.496(4) . ?
C2 C3 1.380(4) . ?
C2 C7 1.383(4) . ?
C3 C4 1.381(4) . ?
C3 H3 0.93 . ?
C4 C5 1.388(4) . ?
C4 H4 0.93 . ?
C5 C6 1.380(4) . ?
C6 C7 1.383(4) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C8 C9 1.488(4) . ?
C9 C14 1.389(4) . ?
C9 C10 1.390(4) . ?
C10 C11 1.387(4) . ?
C10 H10 0.93 . ?
C11 C12 1.382(4) . ?
C11 H11 0.93 . ?
C12 C13 1.386(4) . ?
C13 C14 1.386(4) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?

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
O12 Zn1 O12 180.00(7) . 2 ?
O12 Zn1 O5 90.88(8) . . ?
O12 Zn1 O5 89.12(8) 2 . ?
O12 Zn1 O5 89.12(8) . 2 ?
O12 Zn1 O5 90.88(8) 2 2 ?
O5 Zn1 O5 180.00(16) . 2 ?
O12 Zn1 O13 86.84(9) . 2 ?
O12 Zn1 O13 93.16(9) 2 2 ?
O5 Zn1 O13 93.49(8) . 2 ?
O5 Zn1 O13 86.51(8) 2 2 ?
O12 Zn1 O13 93.16(9) . . ?
O12 Zn1 O13 86.84(9) 2 . ?
O5 Zn1 O13 86.51(8) . . ?
O5 Zn1 O13 93.49(8) 2 . ?
O13 Zn1 O13 180.00(11) 2 . ?
O7 K O3 79.07(8) 1_454 2_565 ?
O7 K O3 82.80(8) 1_454 . ?
O3 K O3 85.76(7) 2_565 . ?
O7 K O9 150.74(8) 1_454 . ?
O3 K O9 87.63(8) 2_565 . ?
O3 K O9 122.39(8) . . ?
O7 K O9 84.95(8) 1_454 2_665 ?
O3 K O9 120.64(8) 2_565 2_665 ?
O3 K O9 148.02(7) . 2_665 ?
O9 K O9 79.59(8) . 2_665 ?
O7 K O11 84.10(8) 1_454 . ?
O3 K O11 162.99(7) 2_565 . ?
O3 K O11 94.58(7) . . ?
O9 K O11 106.28(8) . . ?
O9 K O11 54.73(7) 2_665 . ?
O7 K O8 160.36(7) 1_454 . ?
O3 K O8 98.74(7) 2_565 . ?
O3 K O8 77.57(6) . . ?
O9 K O8 47.19(6) . . ?
O9 K O8 112.25(6) 2_665 . ?
O11 K O8 97.94(7) . . ?
O7 K O10 67.44(7) 1_454 2_665 ?
O3 K O10 76.86(7) 2_565 2_665 ?
O3 K O10 147.72(7) . 2_665 ?
O9 K O10 84.27(7) . 2_665 ?
O9 K O10 44.49(6) 2_665 2_665 ?
O11 K O10 94.50(7) . 2_665 ?
O8 K O10 131.45(6) . 2_665 ?
O7 K S1 174.10(7) 1_454 . ?
O3 K S1 102.63(5) 2_565 . ?
O3 K S1 102.92(6) . . ?
O9 K S1 25.23(5) . . ?
O9 K S1 89.35(5) 2_665 . ?
O11 K S1 93.88(5) . . ?
O8 K S1 25.43(4) . . ?
O10 K S1 107.28(5) 2_665 . ?
O7 K O5 100.60(7) 1_454 . ?
O3 K O5 128.51(7) 2_565 . ?
O3 K O5 44.04(6) . . ?
O9 K O5 108.03(6) . . ?
O9 K O5 110.48(6) 2_665 . ?
O11 K O5 57.12(6) . . ?
O8 K O5 65.28(5) . . ?
O10 K O5 150.96(6) 2_665 . ?
S1 K O5 82.83(4) . . ?
O7 K S2 89.60(6) 1_454 . ?
O3 K S2 106.12(6) 2_565 . ?
O3 K S2 20.56(4) . . ?
O9 K S2 119.27(6) . . ?
O9 K S2 130.69(5) 2_665 . ?
O11 K S2 75.97(5) . . ?
O8 K S2 72.13(4) . . ?
O10 K S2 156.13(5) 2_665 . ?
S1 K S2 95.30(3) . . ?
O5 K S2 23.61(3) . . ?
O7 K S1 71.99(6) 1_454 2_665 ?
O3 K S1 100.10(6) 2_565 2_665 ?
O3 K S1 152.32(5) . 2_665 ?
O9 K S1 85.06(6) . 2_665 ?
O9 K S1 21.88(5) 2_665 2_665 ?
O11 K S1 72.07(5) . 2_665 ?
O8 K S1 127.31(5) . 2_665 ?
O10 K S1 23.24(4) 2_665 2_665 ?
S1 K S1 102.12(2) . 2_665 ?
O5 K S1 129.19(4) . 2_665 ?
S2 K S1 144.36(3) . 2_665 ?
O8 S1 O9 111.77(15) . . ?
O8 S1 O10 112.41(14) . . ?
O9 S1 O10 111.91(17) . . ?
O8 S1 C12 107.32(14) . . ?
O9 S1 C12 106.91(14) . . ?
O10 S1 C12 106.09(14) . . ?
O8 S1 K 68.00(10) . . ?
O9 S1 K 56.26(9) . . ?
O10 S1 K 98.69(10) . . ?
C12 S1 K 154.34(10) . . ?
O8 S1 K 145.16(10) . 2_665 ?
O9 S1 K 49.07(12) . 2_665 ?
O10 S1 K 65.12(12) . 2_665 ?
C12 S1 K 106.48(10) . 2_665 ?
K S1 K 77.88(2) . 2_665 ?
O3 S2 O4 113.86(14) . . ?
O3 S2 O5 111.17(13) . . ?
O4 S2 O5 112.13(13) . . ?
O3 S2 C5 106.45(14) . . ?
O4 S2 C5 107.07(13) . . ?
O5 S2 C5 105.56(13) . . ?
O3 S2 K 42.06(10) . . ?
O4 S2 K 138.11(9) . . ?
O5 S2 K 69.54(9) . . ?
C5 S2 K 112.66(10) . . ?
C1 O1 H1C 106(4) . . ?
S2 O3 K 147.47(15) . 2_565 ?
S2 O3 K 117.37(12) . . ?
K O3 K 94.24(7) 2_565 . ?
S2 O5 Zn1 134.18(14) . . ?
S2 O5 K 86.85(9) . . ?
Zn1 O5 K 127.50(8) . . ?
C8 O6 H6C 117(3) . . ?
C8 O7 K 145.8(2) . 1_656 ?
S1 O8 K 86.57(11) . . ?
S1 O9 K 98.51(11) . . ?
S1 O9 K 109.05(15) . 2_665 ?
K O9 K 100.41(8) . 2_665 ?
S1 O10 K 91.63(13) . 2_665 ?
K O11 H11A 86.8 . . ?
K O11 H11B 113.9 . . ?
H11A O11 H11B 115.2 . . ?
Zn1 O12 H12A 124.3 . . ?
Zn1 O12 H12B 120.8 . . ?
H12A O12 H12B 110.5 . . ?
Zn1 O13 H13A 107.9 . . ?
Zn1 O13 H13B 117.7 . . ?
H13A O13 H13B 109.3 . . ?
O2 C1 O1 124.2(3) . . ?
O2 C1 C2 122.4(3) . . ?
O1 C1 C2 113.4(3) . . ?
C3 C2 C7 119.6(3) . . ?
C3 C2 C1 122.5(3) . . ?
C7 C2 C1 117.9(3) . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 S2 118.9(2) . . ?
C4 C5 S2 120.2(2) . . ?
C5 C6 C7 118.9(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O7 C8 O6 123.9(3) . . ?
O7 C8 C9 123.4(3) . . ?
O6 C8 C9 112.7(3) . . ?
C14 C9 C10 120.2(3) . . ?
C14 C9 C8 121.7(3) . . ?
C10 C9 C8 118.0(3) . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 S1 119.0(2) . . ?
C13 C12 S1 119.7(2) . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C9 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?

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 Zn1 O5 S2 -66.61(19) . . . . no
O13 Zn1 O5 S2 -159.71(19) . . . . no
O12 Zn1 O5 S2 113.40(19) 2_555 . . . no
O13 Zn1 O5 S2 20.29(19) 2_555 . . . no
O3 K S1 O8 -4.71(11) . . . . no
O3 K S1 O9 -143.41(14) . . . . no
O3 K S1 O10 106.02(14) . . . . no
O3 K S1 C12 -89.0(3) . . . . no
O9 K S1 O8 138.69(16) . . . . no
O9 K S1 O10 -110.58(18) . . . . no
O9 K S1 C12 54.4(3) . . . . no
O11 K S1 O8 -100.33(11) . . . . no
O11 K S1 O9 120.98(13) . . . . no
O11 K S1 O10 10.40(14) . . . . no
O11 K S1 C12 175.4(3) . . . . no
O3 K S1 O8 83.77(12) 2_565 . . . no
O3 K S1 O9 -54.92(14) 2_565 . . . no
O3 K S1 O10 -165.50(14) 2_565 . . . no
O3 K S1 C12 -0.5(3) 2_565 . . . no
O9 K S1 O8 -154.93(11) 2_665 . . . no
O9 K S1 O9 66.38(13) 2_665 . . . no
O9 K S1 O10 -44.20(14) 2_665 . . . no
O9 K S1 C12 120.8(3) 2_665 . . . no
S1 K O3 S2 -70.04(14) . . . . no
S1 K O3 K 102.00(6) . . . 2_565 no
O9 K O3 S2 -87.55(15) . . . . no
O9 K O3 K 84.49(9) . . . 2_565 no
O11 K O3 S2 25.01(14) . . . . no
O11 K O3 K -162.95(7) . . . 2_565 no
O7 K O3 S2 108.48(14) 1_454 . . . no
O7 K O3 K -79.48(8) 1_454 . . 2_565 no
O3 K O3 S2 -172.04(14) 2_565 . . . no
O3 K O3 K 0.00(7) 2_565 . . 2_565 no
O9 K O3 S2 40.2(2) 2_665 . . . no
O9 K O3 K -147.77(11) 2_665 . . 2_565 no
S1 K O9 K 111.32(14) . . . 2_665 no
O3 K O9 S1 43.49(15) . . . . no
O3 K O9 K 154.81(7) . . . 2_665 no
O11 K O9 S1 -63.00(13) . . . . no
O11 K O9 K 48.32(8) . . . 2_665 no
O7 K O9 S1 -170.60(13) 1_454 . . . no
O7 K O9 K -59.28(18) 1_454 . . 2_665 no
O3 K O9 S1 126.95(13) 2_565 . . . no
O3 K O9 K -121.73(8) 2_565 . . 2_665 no
O9 K O9 S1 -111.32(12) 2_665 . . . no
O9 K O9 K 0.00(6) 2_665 . . 2_665 no
O3 K O7 C8 125.5(4) . . 1_454 1_454 no
O9 K O7 C8 -26.0(5) . . 1_454 1_454 no
O11 K O7 C8 -139.1(4) . . 1_454 1_454 no
S1 K O3 K -102.31(6) . . 2_565 2_565 no
S1 K O3 S2 90.9(3) . . 2_565 2_565 no
O3 K O3 K 0.00(8) . . 2_565 2_565 no
O3 K O3 S2 -166.8(3) . . 2_565 2_565 no
O9 K O3 K -122.74(7) . . 2_565 2_565 no
O9 K O3 S2 70.5(3) . . 2_565 2_565 no
S1 K O9 K -23.39(6) . . 2_665 2_665 no
S1 K O9 S1 -126.27(12) . . 2_665 2_665 no
O3 K O9 K -137.24(12) . . 2_665 2_665 no
O3 K O9 S1 119.88(15) . . 2_665 2_665 no
O9 K O9 K 0.00(6) . . 2_665 2_665 no
O9 K O9 S1 -102.88(13) . . 2_665 2_665 no
O11 K O9 K -118.59(9) . . 2_665 2_665 no
O11 K O9 S1 138.53(15) . . 2_665 2_665 no
K S1 O9 K -104.20(11) . . . 2_665 no
O8 S1 O9 K -41.23(14) . . . . no
O8 S1 O9 K -145.44(12) . . . 2_665 no
O10 S1 O9 K 85.83(15) . . . . no
O10 S1 O9 K -18.37(17) . . . 2_665 no
C12 S1 O9 K -158.39(13) . . . . no
C12 S1 O9 K 97.41(15) . . . 2_665 no
K S1 C12 C11 161.3(2) . . . . no
K S1 C12 C13 -20.2(5) . . . . no
O8 S1 C12 C11 86.2(3) . . . . no
O8 S1 C12 C13 -95.3(3) . . . . no
O9 S1 C12 C11 -153.7(3) . . . . no
O9 S1 C12 C13 24.8(3) . . . . no
O10 S1 C12 C11 -34.2(3) . . . . no
O10 S1 C12 C13 144.3(3) . . . . no
O4 S2 O3 K 136.47(14) . . . . no
O4 S2 O3 K -28.6(3) . . . 2_565 no
O5 S2 O3 K 8.65(17) . . . . no
O5 S2 O3 K -156.5(2) . . . 2_565 no
C5 S2 O3 K -105.83(16) . . . . no
C5 S2 O3 K 89.1(3) . . . 2_565 no
O3 S2 O5 Zn1 136.63(17) . . . . no
O4 S2 O5 Zn1 7.9(2) . . . . no
C5 S2 O5 Zn1 -108.37(19) . . . . no
O3 S2 C5 C4 -151.5(3) . . . . no
O3 S2 C5 C6 28.8(3) . . . . no
O4 S2 C5 C4 -29.4(3) . . . . no
O4 S2 C5 C6 150.9(3) . . . . no
O5 S2 C5 C4 90.3(3) . . . . no
O5 S2 C5 C6 -89.5(3) . . . . no
K O7 C8 O6 -2.4(7) 1_656 . . . no
K O7 C8 C9 175.8(3) 1_656 . . . no
O1 C1 C2 C3 -5.1(5) . . . . no
O1 C1 C2 C7 175.1(3) . . . . no
O2 C1 C2 C3 175.8(4) . . . . no
O2 C1 C2 C7 -4.0(5) . . . . no
C1 C2 C3 C4 179.9(3) . . . . no
C7 C2 C3 C4 -0.3(5) . . . . no
C1 C2 C7 C6 179.6(3) . . . . no
C3 C2 C7 C6 -0.2(5) . . . . no
C2 C3 C4 C5 0.5(5) . . . . no
C3 C4 C5 S2 -179.9(3) . . . . no
C3 C4 C5 C6 -0.1(5) . . . . no
S2 C5 C6 C7 179.3(3) . . . . no
C4 C5 C6 C7 -0.4(5) . . . . no
C5 C6 C7 C2 0.6(5) . . . . no
O6 C8 C9 C10 162.8(3) . . . . no
O6 C8 C9 C14 -14.5(5) . . . . no
O7 C8 C9 C10 -15.6(5) . . . . no
O7 C8 C9 C14 167.1(4) . . . . no
C8 C9 C10 C11 -175.9(3) . . . . no
C14 C9 C10 C11 1.5(5) . . . . no
C8 C9 C14 C13 175.8(3) . . . . no
C10 C9 C14 C13 -1.5(5) . . . . no
C9 C10 C11 C12 -0.1(5) . . . . no
C10 C11 C12 S1 177.2(3) . . . . no
C10 C11 C12 C13 -1.3(5) . . . . no
S1 C12 C13 C14 -177.2(3) . . . . no
C11 C12 C13 C14 1.3(5) . . . . no
C12 C13 C14 C9 0.1(5) . . . . 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
Zn1 H11B 3.3800 . . no
Zn1 H11B 3.3800 . 2_555 no
S1 H12B 3.0400 . . no
S1 H13B 2.9500 . . no
S2 H6C 2.90(6) . 2_666 no
S2 H13A 2.9700 . 2_555 no
O1 O11 2.625(4) . 2_454 no
O2 O12 2.727(3) . 1_454 no
O4 O13 2.879(3) . 2_555 no
O4 O4 3.222(3) . 2_455 no
O4 O6 2.948(3) . 2_666 no
O4 O10 3.224(4) . 1_455 no
O4 O13 3.102(4) . 1_455 no
O5 O11 3.109(3) . . no
O5 O12 2.951(3) . . no
O5 O13 3.102(3) . 2_555 no
O5 O13 2.919(4) . . no
O5 O12 2.906(3) . 2_555 no
O6 O4 2.948(3) . 2_666 no
O6 O12 3.200(3) . 2_666 no
O6 O10 3.175(4) . 2_766 no
O6 C11 3.353(4) . 2_766 no
O6 O8 3.108(4) . 2_666 no
O8 O12 2.744(3) . . no
O8 O6 3.108(4) . 2_666 no
O8 C8 3.036(4) . 2_666 no
O8 O9 2.400(3) . . no
O9 O11 2.750(3) . 2_665 no
O10 O6 3.175(4) . 2_766 no
O10 O9 2.406(4) . . no
O10 O13 2.733(4) . . no
O10 O4 3.224(4) . 1_655 no
O11 O13 2.880(3) . . no
O11 O9 2.750(3) . 2_665 no
O11 C1 3.399(4) . 2_454 no
O11 O5 3.109(3) . . no
O11 O1 2.625(4) . 2_454 no
O12 O2 2.727(3) . 1_656 no
O12 O6 3.200(3) . 2_666 no
O12 O5 2.906(3) . 2_555 no
O12 O5 2.951(3) . . no
O12 O13 2.855(3) . 2_555 no
O12 O8 2.744(3) . . no
O12 O13 3.016(3) . . no
O13 S2 3.489(2) . 2_555 no
O13 O12 2.855(3) . 2_555 no
O13 O4 3.102(4) . 1_655 no
O13 O4 2.879(3) . 2_555 no
O13 O10 2.733(4) . . no
O13 O5 3.102(3) . 2_555 no
O13 O12 3.016(3) . . no
O13 O11 2.880(3) . . no
O13 O5 2.919(4) . . no
O1 H3 2.4600 . . no
O2 H14 2.8900 . 2_565 no
O2 H7 2.5000 . . no
O2 H12A 1.8800 . 1_454 no
O3 H6C 2.89(6) . 2_666 no
O3 H6 2.5900 . . no
O4 H13A 2.6200 . 1_455 no
O4 H6C 2.17(6) . 2_666 no
O4 H13B 2.8700 . 1_455 no
O4 H13A 2.1300 . 2_555 no
O4 H4 2.6600 . . no
O4 H4 2.6300 . 2_455 no
O5 H12A 2.8500 . 2_555 no
O5 H11B 2.8500 . . no
O6 H14 2.4600 . . no
O6 H3 2.7400 . 1_766 no
O6 H12B 2.7600 . 2_666 no
O7 H6 2.6300 . 1_656 no
O7 H10 2.5500 . . no
O8 H12B 1.9600 . . no
O9 H13 2.6100 . . no
O9 H11A 2.0400 . 2_665 no
O10 H13B 1.9000 . . no
O10 H11 2.6600 . . no
O10 H6C 2.62(6) . 2_766 no
O11 H1C 1.95(5) . 2_454 no
O12 H13A 2.8900 . 2_555 no
O13 H11B 2.1300 . . no
C1 O11 3.399(4) . 2_454 no
C7 C10 3.562(5) . 1_454 no
C8 O8 3.036(4) . 2_666 no
C8 C11 3.380(5) . 2_766 no
C9 C10 3.469(5) . 2_766 no
C10 C7 3.562(5) . 1_656 no
C10 C9 3.469(5) . 2_766 no
C11 C8 3.380(5) . 2_766 no
C11 O6 3.353(4) . 2_766 no
C1 H12A 3.0200 . 1_454 no
C3 H11 3.0300 . 2_555 no
C4 H13A 3.0600 . 1_455 no
C7 H13 2.8500 . 2_565 no
C7 H10 3.0800 . 1_454 no
C10 H7 2.8300 . 1_656 no
C11 H7 3.0600 . 1_656 no
H1C O11 1.95(5) . 2_454 no
H1C H11A 2.3500 . 2_454 no
H1C H11B 2.3500 . 2_454 no
H3 O1 2.4600 . . no
H3 O6 2.7400 . 1_344 no
H4 O4 2.6600 . . no
H4 O4 2.6300 . 2_455 no
H6 O3 2.5900 . . no
H6 O7 2.6300 . 1_454 no
H6C S2 2.90(6) . 2_666 no
H6C O3 2.89(6) . 2_666 no
H6C O4 2.17(6) . 2_666 no
H6C O10 2.62(6) . 2_766 no
H7 O2 2.5000 . . no
H7 C10 2.8300 . 1_454 no
H7 C11 3.0600 . 1_454 no
H7 H10 2.4900 . 1_454 no
H10 O7 2.5500 . . no
H10 C7 3.0800 . 1_656 no
H10 H7 2.4900 . 1_656 no
H11 O10 2.6600 . . no
H11 C3 3.0300 . 2_555 no
H11A H1C 2.3500 . 2_454 no
H11A H13 2.4700 . 2_665 no
H11B Zn1 3.3800 . . no
H11B O5 2.8500 . . no
H11B O13 2.1300 . . no
H11B H13A 2.5200 . . no
H11B H13B 2.5200 . . no
H11B H1C 2.3500 . 2_454 no
H12A O2 1.8800 . 1_656 no
H12A C1 3.0200 . 1_656 no
H12B S1 3.0400 . . no
H12B O8 1.9600 . . no
H12B O6 2.7600 . 2_666 no
H13 O9 2.6100 . . no
H13 C7 2.8500 . 2_565 no
H13 H11A 2.4700 . 2_665 no
H13A O4 2.6200 . 1_655 no
H13A C4 3.0600 . 1_655 no
H13A H11B 2.5200 . . no
H13A S2 2.9700 . 2_555 no
H13A O4 2.1300 . 2_555 no
H13B S1 2.9500 . . no
H13B O4 2.8700 . 1_655 no
H13B O10 1.9000 . . no
H13B H11B 2.5200 . . no
H14 O6 2.4600 . . no
H14 O2 2.8900 . 2_565 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)
#
O1 H1C O11 0.69(5) 1.95(5) 2.625(4) 168(5) 2_454 yes
O6 H6C O4 0.86(6) 2.17(6) 2.948(3) 150(5) 2_666 yes
O11 H11B O13 0.8400 2.1300 2.880(3) 150.00 . yes
O12 H12A O2 0.8500 1.8800 2.727(3) 170.00 1_656 yes
O12 H12B O8 0.8100 1.9600 2.744(3) 162.00 . yes
O13 H13A O4 0.8400 2.1300 2.879(3) 149.00 2_555 yes
O13 H13B O10 0.8400 1.9000 2.733(4) 171.00 . yes
C6 H6 O3 0.9300 2.5900 2.932(4) 102.00 . yes

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1004574'
#######################################################################
#
#                 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_f4ab25

_audit_creation_date             2014-04-08T14:16:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C28 H32 K2 Mn O26 S4'
_chemical_formula_weight         1045.92

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0550(5)
_cell_length_b                   10.1520(7)
_cell_length_c                   12.5410(8)
_cell_angle_alpha                99.084(6)
_cell_angle_beta                 95.358(5)
_cell_angle_gamma                106.090(6)
_cell_volume                     962.78(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2161
_cell_measurement_theta_min      2.1232
_cell_measurement_theta_max      29.5016

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.682
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.179
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             535
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.87422
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4186
_diffrn_orient_matrix_ub_11      -0.0894662
_diffrn_orient_matrix_ub_12      -0.0359171
_diffrn_orient_matrix_ub_13      -0.0187297
_diffrn_orient_matrix_ub_21      -0.0189501
_diffrn_orient_matrix_ub_22      0.0127552
_diffrn_orient_matrix_ub_23      0.0541115
_diffrn_orient_matrix_ub_31      -0.0146977
_diffrn_orient_matrix_ub_32      0.0635434
_diffrn_orient_matrix_ub_33      -0.0084827
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_number            12756
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             3938
_reflns_number_gt                2650
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0258P)²+1.1469P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3938
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.45
_refine_diff_density_rms         0.1

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 1 0.5 1 0.0185(2) Uani 1 2 d S . .
K1 K 0.37321(13) 0.07616(10) 0.09614(7) 0.0340(3) Uani 1 1 d . . .
S1 S 0.58666(12) 0.29752(10) 0.87153(7) 0.0203(2) Uani 1 1 d . . .
S2 S 0.96326(14) 0.22353(10) 1.12957(8) 0.0276(3) Uani 1 1 d . . .
O1 O 0.4101(4) 0.1066(3) 0.3225(2) 0.0412(8) Uani 1 1 d . . .
O2 O 0.1578(4) -0.0053(3) 0.3720(3) 0.0387(8) Uani 1 1 d . . .
O3 O 0.5651(4) 0.1771(3) 0.9220(2) 0.0347(7) Uani 1 1 d . . .
O4 O 0.4787(4) 0.3833(3) 0.9099(2) 0.0418(8) Uani 1 1 d . . .
O5 O 0.7683(3) 0.3816(3) 0.8794(2) 0.0329(7) Uani 1 1 d . . .
O6 O 1.0921(4) 0.3910(3) 1.6795(2) 0.0390(8) Uani 1 1 d . . .
O7 O 1.3437(4) 0.5181(4) 1.6388(3) 0.0443(9) Uani 1 1 d . . .
O8 O 0.9125(3) 0.3403(3) 1.0961(2) 0.0248(6) Uani 1 1 d . . .
O9 O 1.1150(5) 0.2060(4) 1.0820(2) 0.0548(10) Uani 1 1 d . . .
O10 O 0.8177(5) 0.0985(3) 1.1124(2) 0.0552(10) Uani 1 1 d . . .
O11 O 1.1313(3) 0.3819(3) 0.8967(2) 0.0250(6) Uani 1 1 d . . .
H11A H 1.2295 0.3798 0.9202 0.037 Uiso 1 1 d R . .
H11B H 1.1212 0.3854 0.8305 0.037 Uiso 1 1 d R . .
O12 O 0.0571(4) -0.0878(3) 0.1588(2) 0.0388(8) Uani 1 1 d . . .
H12B H 0.0256 -0.1719 0.1365 0.058 Uiso 1 1 d R . .
H12A H -0.0083 -0.0444 0.1343 0.058 Uiso 1 1 d R . .
O13 O 0.5742(4) 0.3603(3) 0.1552(2) 0.0331(7) Uani 1 1 d . . .
H13B H 0.5238 0.4038 0.1199 0.05 Uiso 1 1 d R . .
H13A H 0.662 0.3478 0.129 0.05 Uiso 1 1 d R . .
C1 C 0.3199(5) 0.0781(4) 0.3926(3) 0.0267(9) Uani 1 1 d . . .
C2 C 0.3824(5) 0.1314(4) 0.5115(3) 0.0205(8) Uani 1 1 d . . .
C3 C 0.5516(5) 0.2148(5) 0.5436(3) 0.0308(10) Uani 1 1 d . . .
H3 H 0.6224 0.2382 0.4908 0.037 Uiso 1 1 calc R . .
C4 C 0.6189(5) 0.2646(4) 0.6526(3) 0.0308(10) Uani 1 1 d . . .
H4 H 0.7349 0.3184 0.673 0.037 Uiso 1 1 calc R . .
C5 C 0.5122(5) 0.2337(4) 0.7306(3) 0.0195(8) Uani 1 1 d . . .
C6 C 0.3403(5) 0.1500(4) 0.6993(3) 0.0309(10) Uani 1 1 d . . .
H6 H 0.2686 0.1279 0.7519 0.037 Uiso 1 1 calc R . .
C7 C 0.2763(5) 0.1000(4) 0.5901(3) 0.0303(10) Uani 1 1 d . . .
H7 H 0.161 0.0448 0.5692 0.036 Uiso 1 1 calc R . .
C8 C 1.1879(5) 0.4268(4) 1.6130(3) 0.0271(9) Uani 1 1 d . . .
C9 C 1.1368(5) 0.3735(4) 1.4934(3) 0.0228(9) Uani 1 1 d . . .
C10 C 1.2482(5) 0.4151(5) 1.4198(3) 0.0344(11) Uani 1 1 d . . .
H10 H 1.3594 0.4764 1.4447 0.041 Uiso 1 1 calc R . .
C11 C 1.1952(6) 0.3664(5) 1.3093(3) 0.0344(11) Uani 1 1 d . . .
H11 H 1.2712 0.3936 1.26 0.041 Uiso 1 1 calc R . .
C12 C 1.0296(5) 0.2774(4) 1.2722(3) 0.0228(9) Uani 1 1 d . . .
C13 C 0.9167(5) 0.2330(5) 1.3447(3) 0.0329(10) Uani 1 1 d . . .
H13 H 0.805 0.1727 1.3194 0.04 Uiso 1 1 calc R . .
C14 C 0.9727(5) 0.2798(5) 1.4555(3) 0.0342(11) Uani 1 1 d . . .
H14 H 0.8995 0.2479 1.505 0.041 Uiso 1 1 calc R . .
H2C H 0.133(6) -0.030(5) 0.308(4) 0.040(14) Uiso 1 1 d . . .
H7C H 1.365(7) 0.544(5) 1.706(4) 0.063(18) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O11 2.169(2) 2_767 ?
Mn1 O11 2.169(2) . ?
Mn1 O8 2.173(2) . ?
Mn1 O8 2.173(2) 2_767 ?
Mn1 O5 2.207(3) 2_767 ?
Mn1 O5 2.207(3) . ?
K1 O3 2.730(3) 2_656 ?
K1 O9 2.760(3) 1_454 ?
K1 O1 2.785(3) . ?
K1 O13 2.830(3) . ?
K1 O12 2.883(3) . ?
K1 O10 2.936(3) 2_656 ?
K1 O3 2.944(3) 1_554 ?
K1 K1 3.7245(18) 2_655 ?
K1 H12A 3.0894 . ?
K1 H13A 3.0158 . ?
S1 O3 1.440(3) . ?
S1 O4 1.453(3) . ?
S1 O5 1.460(3) . ?
S1 C5 1.769(4) . ?
S2 O10 1.440(3) . ?
S2 O9 1.451(3) . ?
S2 O8 1.463(3) . ?
S2 C12 1.771(4) . ?
O1 C1 1.211(5) . ?
O2 C1 1.320(5) . ?
O2 H2C 0.79(4) . ?
O3 K1 2.730(3) 2_656 ?
O3 K1 2.944(3) 1_556 ?
O6 C8 1.218(5) . ?
O7 C8 1.313(5) . ?
O7 H7C 0.83(5) . ?
O9 K1 2.760(3) 1_656 ?
O10 K1 2.936(3) 2_656 ?
O11 H11A 0.8247 . ?
O11 H11B 0.8337 . ?
O12 H12B 0.8137 . ?
O12 H12A 0.8412 . ?
O13 H13B 0.8267 . ?
O13 H13A 0.8392 . ?
C1 C2 1.492(5) . ?
C2 C3 1.374(5) . ?
C2 C7 1.382(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.93 . ?
C4 C5 1.378(5) . ?
C4 H4 0.93 . ?
C5 C6 1.391(5) . ?
C6 C7 1.380(5) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C8 C9 1.489(5) . ?
C9 C10 1.380(5) . ?
C9 C14 1.386(6) . ?
C10 C11 1.379(5) . ?
C10 H10 0.93 . ?
C11 C12 1.377(6) . ?
C11 H11 0.93 . ?
C12 C13 1.383(5) . ?
C13 C14 1.384(5) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?

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
O11 Mn1 O11 180.0000(10) 2_767 . ?
O11 Mn1 O8 84.78(9) 2_767 . ?
O11 Mn1 O8 95.22(9) . . ?
O11 Mn1 O8 95.22(9) 2_767 2_767 ?
O11 Mn1 O8 84.78(9) . 2_767 ?
O8 Mn1 O8 180.0000(10) . 2_767 ?
O11 Mn1 O5 83.41(10) 2_767 2_767 ?
O11 Mn1 O5 96.59(10) . 2_767 ?
O8 Mn1 O5 93.81(10) . 2_767 ?
O8 Mn1 O5 86.19(10) 2_767 2_767 ?
O11 Mn1 O5 96.59(10) 2_767 . ?
O11 Mn1 O5 83.41(10) . . ?
O8 Mn1 O5 86.19(10) . . ?
O8 Mn1 O5 93.81(10) 2_767 . ?
O5 Mn1 O5 180.0000(10) 2_767 . ?
O3 K1 O9 144.11(11) 2_656 1_454 ?
O3 K1 O1 90.64(9) 2_656 . ?
O9 K1 O1 95.01(9) 1_454 . ?
O3 K1 O13 136.69(9) 2_656 . ?
O9 K1 O13 79.14(10) 1_454 . ?
O1 K1 O13 80.37(9) . . ?
O3 K1 O12 79.60(9) 2_656 . ?
O9 K1 O12 69.15(10) 1_454 . ?
O1 K1 O12 70.52(9) . . ?
O13 K1 O12 134.01(8) . . ?
O3 K1 O10 71.80(9) 2_656 2_656 ?
O9 K1 O10 84.15(10) 1_454 2_656 ?
O1 K1 O10 145.60(10) . 2_656 ?
O13 K1 O10 132.55(8) . 2_656 ?
O12 K1 O10 77.20(9) . 2_656 ?
O3 K1 O3 98.05(8) 2_656 1_554 ?
O9 K1 O3 99.67(9) 1_454 1_554 ?
O1 K1 O3 140.67(9) . 1_554 ?
O13 K1 O3 67.07(8) . 1_554 ?
O12 K1 O3 148.76(8) . 1_554 ?
O10 K1 O3 72.58(9) 2_656 1_554 ?
O3 K1 K1 51.51(6) 2_656 2_655 ?
O9 K1 K1 136.61(7) 1_454 2_655 ?
O1 K1 K1 128.29(8) . 2_655 ?
O13 K1 K1 103.03(7) . 2_655 ?
O12 K1 K1 122.92(7) . 2_655 ?
O10 K1 K1 62.26(8) 2_656 2_655 ?
O3 K1 K1 46.54(6) 1_554 2_655 ?
O3 K1 H12A 93 2_656 . ?
O9 K1 H12A 54 1_454 . ?
O1 K1 H12A 78.2 . . ?
O13 K1 H12A 125.5 . . ?
O12 K1 H12A 15.7 . . ?
O10 K1 H12A 73.6 2_656 . ?
O3 K1 H12A 138.8 1_554 . ?
K1 K1 H12A 129.3 2_655 . ?
O3 K1 H13A 122.8 2_656 . ?
O9 K1 H13A 92.9 1_454 . ?
O1 K1 H13A 87.3 . . ?
O13 K1 H13A 16.1 . . ?
O12 K1 H13A 149.3 . . ?
O10 K1 H13A 127.1 2_656 . ?
O3 K1 H13A 55.9 1_554 . ?
K1 K1 H13A 87.3 2_655 . ?
H12A K1 H13A 141.6 . . ?
O3 S1 O4 112.40(19) . . ?
O3 S1 O5 113.83(17) . . ?
O4 S1 O5 111.10(19) . . ?
O3 S1 C5 106.60(17) . . ?
O4 S1 C5 106.47(17) . . ?
O5 S1 C5 105.83(17) . . ?
O10 S2 O9 114.7(2) . . ?
O10 S2 O8 112.06(19) . . ?
O9 S2 O8 110.90(18) . . ?
O10 S2 C12 107.26(19) . . ?
O9 S2 C12 106.82(19) . . ?
O8 S2 C12 104.37(16) . . ?
C1 O1 K1 138.6(3) . . ?
C1 O2 H2C 108(3) . . ?
S1 O3 K1 142.96(17) . 2_656 ?
S1 O3 K1 134.70(16) . 1_556 ?
K1 O3 K1 81.95(8) 2_656 1_556 ?
S1 O5 Mn1 141.73(16) . . ?
C8 O7 H7C 109(4) . . ?
S2 O8 Mn1 139.19(16) . . ?
S2 O9 K1 143.0(2) . 1_656 ?
S2 O10 K1 127.92(17) . 2_656 ?
Mn1 O11 H11A 119 . . ?
Mn1 O11 H11B 117.4 . . ?
H11A O11 H11B 112.1 . . ?
K1 O12 H12B 118.3 . . ?
K1 O12 H12A 96.2 . . ?
H12B O12 H12A 115.3 . . ?
K1 O13 H13B 106.4 . . ?
K1 O13 H13A 94.6 . . ?
H13B O13 H13A 112.7 . . ?
O1 C1 O2 123.7(4) . . ?
O1 C1 C2 123.3(4) . . ?
O2 C1 C2 113.0(4) . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 C1 118.5(3) . . ?
C7 C2 C1 122.4(3) . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 S1 122.0(3) . . ?
C6 C5 S1 118.0(3) . . ?
C7 C6 C5 119.8(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O6 C8 O7 123.8(4) . . ?
O6 C8 C9 122.9(4) . . ?
O7 C8 C9 113.3(4) . . ?
C10 C9 C14 119.4(4) . . ?
C10 C9 C8 121.8(4) . . ?
C14 C9 C8 118.9(4) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 S2 118.5(3) . . ?
C13 C12 S2 120.8(3) . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C9 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Mn1 O5 S1 35.3(3) . . . . no
O11 Mn1 O5 S1 131.0(3) . . . . no
O8 Mn1 O5 S1 -144.7(3) 2_767 . . . no
O11 Mn1 O5 S1 -49.0(3) 2_767 . . . no
O5 Mn1 O8 S2 109.0(3) . . . . no
O11 Mn1 O8 S2 26.0(3) . . . . no
O5 Mn1 O8 S2 -71.0(3) 2_767 . . . no
O11 Mn1 O8 S2 -154.0(3) 2_767 . . . no
O12 K1 O3 S1 90.6(3) 1_556 1_556 . . no
O12 K1 O3 K1 -83.19(19) . . 1_554 2_655 no
O13 K1 O3 S1 -48.6(2) . . 1_554 1_554 no
O13 K1 O3 K1 137.60(10) . . 1_554 2_655 no
O9 K1 O3 S1 25.2(2) 1_454 . 1_554 1_554 no
O9 K1 O3 K1 -148.67(9) 1_454 . 1_554 2_655 no
O1 K1 O3 S1 -85.2(3) . . 1_554 1_554 no
O1 K1 O3 K1 100.98(14) . . 1_554 2_655 no
O3 K1 O3 S1 173.8(2) 2_656 . 1_554 1_554 no
O3 K1 O3 K1 0.00(12) 2_655 . . 2_655 no
O10 K1 O3 S1 105.8(2) 2_655 . . . no
O10 K1 O3 K1 -67.99(9) 2_655 . . 2_655 no
O3 K1 O9 S2 -179.7(3) 1_554 . 1_454 1_454 no
O12 K1 O9 S2 30.7(3) . . 1_454 1_454 no
O13 K1 O9 S2 -115.4(3) . . 1_454 1_454 no
O3 K1 O1 C1 167.1(4) 1_554 . . . no
O13 K1 O1 C1 133.2(4) . . . . no
O3 K1 O3 S1 172.8(3) 1_554 . 2_656 2_656 no
O13 K1 O3 S1 107.8(3) . . 2_656 2_656 no
O3 K1 O10 S2 171.6(3) 1_554 . 2_656 2_656 no
O13 K1 O10 S2 -155.8(2) . . 2_656 2_656 no
O4 S1 O3 K1 164.4(3) . . . 2_656 no
O5 S1 O3 K1 122.0(2) . . . 1_556 no
O5 S1 O3 K1 -68.2(3) . . . 2_656 no
C5 S1 O3 K1 -121.7(2) . . . 1_556 no
C5 S1 O3 K1 48.1(3) . . . 2_656 no
O3 S1 O5 Mn1 -58.3(3) . . . . no
O4 S1 O5 Mn1 69.9(3) . . . . no
C5 S1 O5 Mn1 -175.0(3) . . . . no
O9 S2 O8 Mn1 -2.3(3) . . . . no
O10 S2 O8 Mn1 -131.9(2) . . . . no
C12 S2 O8 Mn1 112.4(3) . . . . no
O8 S2 O9 K1 165.6(3) 1_455 1_455 1_455 1_556 no
O10 S2 O9 K1 -66.2(3) 1_455 1_455 1_455 1_556 no
C12 S2 O9 K1 52.5(4) 1_455 1_455 1_455 1_556 no
O8 S2 O10 K1 68.9(3) 1_455 1_455 1_455 2_556 no
O9 S2 O10 K1 -58.7(3) 1_455 1_455 1_455 2_556 no
C12 S2 O10 K1 -177.1(2) 1_455 1_455 1_455 2_556 no
O8 S2 C12 C11 -80.7(4) . . . . no
O8 S2 C12 C13 98.2(4) . . . . no
O9 S2 C12 C11 36.8(4) . . . . no
O9 S2 C12 C13 -144.3(4) . . . . no
O10 S2 C12 C11 160.2(4) . . . . no
O10 S2 C12 C13 -20.9(4) . . . . no
K1 O1 C1 C2 -170.3(3) . . . . no
O1 C1 C2 C7 178.6(4) . . . . no
O2 C1 C2 C3 177.4(4) . . . . no
C1 C2 C3 C4 -178.3(4) . . . . no
O6 C8 C9 C10 -179.6(4) . . . . no
O7 C8 C9 C14 -177.9(4) . . . . no
C8 C9 C10 C11 -178.4(4) . . . . no
C8 C9 C14 C13 176.7(4) . . . . no
C10 C11 C12 S2 177.2(4) . . . . no
S2 C12 C13 C14 -178.8(3) . . . . 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
O2 O12 2.650(4) . . no
O3 O13 3.192(4) . 1_556 no
O3 O8 3.238(4) . . no
O4 O11 2.784(4) . 1_455 no
O4 O13 2.973(4) . 2_666 no
O5 O11 2.911(4) . . no
O5 O8 2.992(4) . . no
O6 O11 2.731(4) . 1_556 no
O7 O13 2.618(4) . 2_767 no
O8 O11 2.927(4) . 2_767 no
O8 O5 2.992(4) . . no
O8 O13 2.942(4) . 1_556 no
O11 O6 2.732(4) . 1_554 no
O11 O12 2.887(4) . 2_656 no
O11 O8 2.926(4) . 2_767 no
O11 O5 2.911(4) . . no
O11 O4 2.784(4) . 1_655 no
O12 O11 2.887(4) . 2_656 no
O1 H3 2.5200 . . no
O2 H7 2.6800 . 2_556 no
O2 H7 2.4400 . . no
O3 H13A 2.7900 . 1_556 no
O4 H13B 2.5900 . 1_556 no
O4 H11A 2.0100 . 1_455 no
O4 H13B 2.2600 . 2_666 no
O5 H4 2.5400 . . no
O6 H11B 1.9000 . 1_556 no
O6 H14 2.5300 . . no
O6 H4 2.7600 . 1_556 no
O7 H10 2.6900 . 2_868 no
O7 H10 2.4300 . . no
O8 H13A 2.1200 . 1_556 no
O8 H11B 2.8900 . 2_767 no
O9 H12A 2.6700 2_757 2_656 no
O9 H11 2.6500 . . no
O9 H12B 2.8000 . 2_656 no
O9 H12A 2.8600 . 2_656 no
O10 H12A 2.3100 2_757 2_656 no
O10 H13 2.6100 . . no
O11 H12B 2.1100 . 2_656 no
O11 H13A 2.8700 2_766 . no
O12 H2C 1.86(5) . . no
O12 H6 2.9000 2_556 . no
O13 H7C 1.80(5) . 2_767 no
C3 H14 2.8300 . 1_554 no
C3 H10 2.9900 . 2_767 no
C8 H11B 2.9000 . 1_556 no
C14 H3 2.8200 . 1_556 no
H3 C14 2.8200 . 1_554 no
H10 C3 2.9900 . 2_767 no
H10 C4 3.0400 . 2_767 no
H11B C8 2.9000 . 1_554 no
H14 O6 2.5300 . . 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)
#
O2 H2C O12 0.79(5) 1.86(5) 2.650(4) 176(6) 1_555 yes
O7 H7C O13 0.83(5) 1.80(5) 2.618(4) 167(5) 2_767 yes
O11 H11A O4 0.8300 2.0100 2.784(4) 155.00 1_655 yes
O11 H11B O6 0.8300 1.9000 2.732(4) 179.00 1_554 yes
O12 H12A O10 0.8400 2.3100 3.130(5) 166.00 1_454 yes
O12 H12B O11 0.8100 2.1100 2.887(4) 160.00 2_656 yes
O13 H13A O8 0.8400 2.1200 2.942(4) 168.00 1_554 yes
O13 H13B O4 0.8300 2.5900 3.161(4) 127.00 1_554 yes
O13 H13B O4 0.8300 2.2600 2.973(4) 145.00 2_666 yes
C4 H4 O5 0.9300 2.5400 2.908(4) 104.00 . yes


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 1004580'
