#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:28:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180507 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/76/7217639.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7217639
loop_
_publ_author_name
'Franco, Chris Hebert J.'
'Aglio, Renata C.'
'Corrêa, Charlane Cimini'
'Diniz, Renata'
_publ_section_title
;
 Preparation and topological properties of two structures with
 p-sulfobenzoic ligand and Zn2+ and Mn2+ ions.
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA07629J
_journal_year                    2014
_chemical_formula_sum            'C28 H32 K2 O26 S4 Zn'
_chemical_formula_weight         1056.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-04-10T11:01:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.402(4)
_cell_angle_beta                 106.530(4)
_cell_angle_gamma                110.445(5)
_cell_formula_units_Z            1
_cell_length_a                   8.0800(4)
_cell_length_b                   11.3850(6)
_cell_length_c                   12.2820(6)
_cell_measurement_reflns_used    4415
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3686
_cell_measurement_theta_min      1.7846
_cell_volume                     981.61(10)
_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_collection
;
        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)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_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_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14424
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.43
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.87753
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.216
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0506P)²+0.1606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                3537
_reflns_number_total             4825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07629j1.cif
_cod_data_source_block           f2
_cod_original_cell_volume        981.61(9)
_cod_database_code               7217639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
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 .
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_
_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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_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
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
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_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
